
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC
#
#######################################################################
#
# If this CIF has been generated from an entry in the Cambridge
# Structural Database, then it will include bibliographic, chemical,
# crystal, experimental, refinement or atomic coordinate data resulting
# from the CCDC's data processing and validation procedures.
#
#######################################################################

data_CSD_CIF_AWUCOM
_audit_creation_date 2016-09-27
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD AWUCOM
_database_code_depnum_ccdc_archive 'CCDC 1038874'
_chemical_formula_sum 'C12.5 H20.5 Cl1 N3.5 O2 Si1'
_chemical_formula_moiety
;
C10 H18 N3 O2 Si1 1+,Cl1 1-,0.5(C5 H5 N1)
;
_journal_coden_Cambridge 1499
_journal_volume 6
_journal_year 2016
_journal_page_first 4526
_journal_name_full 'ACS Catalysis '
loop_
_publ_author_name
"N.von Wolff"
"G.Lefevre"
"J.-C.Berthet"
"P.Thuery"
"T.Cantat"
_chemical_name_systematic
;
1,1-dimethyl-3-oxo-5,6,8,9-tetrahydro-1H,4H,7H-2-oxa-3a,6a-diaza-9a-azonia-1-s
ilaphenalene chloride pyridine solvate
;
_cell_volume    845.874
_exptl_crystal_colour 'colorless'
_exptl_crystal_density_diffrn 1.238
_exptl_special_details
;
Absolute configuration

;
_exptl_crystal_description 'irregular'
_diffrn_ambient_temperature 150
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.0428
_refine_ls_wR_factor_gt 0.0428
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 21'
_symmetry_Int_Tables_number 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,1/2+y,-z
_cell_length_a 8.6635(5)
_cell_length_b 9.8107(3)
_cell_length_c 9.9624(6)
_cell_angle_alpha 90
_cell_angle_beta 92.613(3)
_cell_angle_gamma 90
_cell_formula_units_Z 2
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
Cl 0.99
N 0.68
O 0.68
Si 1.20
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Cl1 Cl 0.24789(9) 0.87238(8) 0.59404(8)
Si1 Si 0.14823(8) 0.10091(7) 0.24650(7)
O1 O 0.1031(3) 0.1800(2) 0.1014(2)
O2 O -0.0095(4) 0.3473(3) -0.0138(2)
N1 N 0.2293(3) 0.2419(2) 0.3324(2)
N2 N 0.0857(3) 0.3963(2) 0.1957(2)
N3 N 0.2451(3) 0.4754(2) 0.3747(3)
C1 C 0.1889(3) 0.3699(3) 0.3038(3)
C2 C 0.3493(3) 0.2138(3) 0.4404(3)
H1 H 0.45310 0.21790 0.40280
H2 H 0.33440 0.12110 0.47680
C3 C 0.3390(4) 0.3174(3) 0.5520(3)
H3 H 0.23850 0.30930 0.59470
H4 H 0.42250 0.30190 0.62150
C4 C 0.3548(3) 0.4570(3) 0.4912(3)
H5 H 0.33500 0.52710 0.55980
H6 H 0.46170 0.46940 0.46220
C5 C 0.2092(4) 0.6176(3) 0.3359(3)
H7 H 0.27360 0.64600 0.26120
H8 H 0.23110 0.67930 0.41300
C6 C 0.0402(4) 0.6247(3) 0.2924(3)
H9 H 0.01170 0.71950 0.26800
H10 H -0.02390 0.59520 0.36680
C7 C 0.0123(4) 0.5321(3) 0.1725(3)
H11 H -0.10020 0.52020 0.15490
H12 H 0.05510 0.57490 0.09220
C8 C 0.0554(4) 0.3075(3) 0.0884(3)
C9 C 0.2964(4) -0.0280(3) 0.2210(3)
H13 H 0.26360 -0.08690 0.14550
H14 H 0.31130 -0.08320 0.30260
H15 H 0.39380 0.01690 0.20110
C10 C -0.0269(4) 0.0399(4) 0.3231(3)
H16 H -0.09450 0.11740 0.34060
H17 H 0.00120 -0.00640 0.40800
H18 H -0.08120 -0.02410 0.26190
N4 N 0.4165(11) 0.0851(15) 0.8601(10)
C11 C 0.4639(13) 0.1975(12) 0.9362(12)
H19 H 0.41190 0.28220 0.92450
C12 C 0.5874(13) 0.1860(12) 1.0296(11)
H20 H 0.61980 0.26290 1.08160
C13 C 0.6636(10) 0.0621(14) 1.0468(10)
H21 H 0.74800 0.05420 1.11050
C14 C 0.6161(12) -0.0503(12) 0.9706(11)
H22 H 0.66820 -0.13500 0.98240
C15 C 0.4926(12) -0.0388(13) 0.8773(10)
H23 H 0.46020 -0.11560 0.82520
N5? N 0.4479(13) 0.1363(14) 0.8897(10)
C16? C 0.5784(13) 0.1051(14) 0.9702(12)
H24? H 0.63530 0.02450 0.95390
C17? C 0.6255(11) 0.1918(16) 1.0746(11)
H25? H 0.71470 0.17040 1.12960
C18? C 0.5422(13) 0.3097(15) 1.0984(10)
H26? H 0.57440 0.36890 1.16970
C19? C 0.4117(13) 0.3409(13) 1.0179(12)
H27? H 0.35470 0.42150 1.03430
C20? C 0.3645(11) 0.2542(15) 0.9136(10)
H28? H 0.27540 0.27560 0.85860
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Si1 O1 1.671 1_555 1_555
O1 C8 1.322 1_555 1_555
O2 C8 1.205 1_555 1_555
N1 Si1 1.756 1_555 1_555
N2 C1 1.392 1_555 1_555
N3 C1 1.333 1_555 1_555
C1 N1 1.331 1_555 1_555
C2 N1 1.487 1_555 1_555
H1 C2 0.991 1_555 1_555
H2 C2 0.990 1_555 1_555
C3 C2 1.512 1_555 1_555
H3 C3 0.990 1_555 1_555
H4 C3 0.990 1_555 1_555
C4 N3 1.477 1_555 1_555
H5 C4 0.990 1_555 1_555
H6 C4 0.990 1_555 1_555
C5 N3 1.477 1_555 1_555
H7 C5 0.990 1_555 1_555
H8 C5 0.989 1_555 1_555
C6 C5 1.509 1_555 1_555
H9 C6 0.990 1_555 1_555
H10 C6 0.989 1_555 1_555
C7 N2 1.490 1_555 1_555
H11 C7 0.989 1_555 1_555
H12 C7 0.990 1_555 1_555
C8 N2 1.395 1_555 1_555
C9 Si1 1.828 1_555 1_555
H13 C9 0.980 1_555 1_555
H14 C9 0.980 1_555 1_555
H15 C9 0.980 1_555 1_555
C10 Si1 1.830 1_555 1_555
H16 C10 0.980 1_555 1_555
H17 C10 0.981 1_555 1_555
H18 C10 0.980 1_555 1_555
N4 C11 1.390 1_555 1_555
C11 H19 0.950 1_555 1_555
C12 C11 1.390 1_555 1_555
H20 C12 0.950 1_555 1_555
C13 C12 1.390 1_555 1_555
H21 C13 0.949 1_555 1_555
C14 C13 1.390 1_555 1_555
H22 C14 0.950 1_555 1_555
C15 N4 1.390 1_555 1_555
H23 C15 0.950 1_555 1_555
C3 C4 1.506 1_555 1_555
C6 C7 1.511 1_555 1_555
C14 C15 1.390 1_555 1_555
#END

data_CSD_CIF_HEMTID11
_audit_creation_date 2016-08-19
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD HEMTID11
_database_code_depnum_ccdc_archive 'CCDC 1405878'
_chemical_formula_sum 'C24 H42 Au3 N9'
_chemical_formula_moiety
;
C24 H42 Au3 N9
;
_journal_coeditor_code "ed5009"
_journal_coden_Cambridge 1742
_journal_volume 3
_journal_year 2016
_journal_page_first 367
_journal_name_full 'IUCrJ '
loop_
_publ_author_name
"C.H.Woodall"
"J.Christensen"
"J.M.Skelton"
"L.E.Hatcher"
"A.Parlett"
"P.R.Raithby"
"A.Walsh"
"S.C.Parker"
"C.M.Beavers"
"S.J.Teat"
"M.Intissar"
"C.Reber"
"D.R.Allan"
_chemical_name_systematic
;
tris(μ-3,5-diisopropyl-1,2,4-triazolato-N,N')-tri-gold(i)
;
_cell_volume   5734.453
_exptl_crystal_colour 'colorless'
_exptl_crystal_density_diffrn 2.427
_exptl_special_details
;
polymorph II

;
_exptl_crystal_description 'Block'
_diffrn_ambient_temperature 296
_diffrn_ambient_pressure 630000.0
_diffrn_radiation_probe x-ray
_diffrn_source synchrotron
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.0481
_refine_ls_wR_factor_gt 0.0481
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'C 2/c'
_symmetry_Int_Tables_number 15
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y,1/2-z
3 1/2+x,1/2+y,z
4 1/2-x,1/2+y,1/2-z
5 -x,-y,-z
6 x,-y,-1/2+z
7 -1/2-x,-1/2-y,-z
8 -1/2+x,-1/2-y,-1/2+z
_cell_length_a 23.7794(13)
_cell_length_b 14.0552(6)
_cell_length_c 20.087(2)
_cell_angle_alpha 90
_cell_angle_beta 121.333(10)
_cell_angle_gamma 90
_cell_formula_units_Z 8
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
Au 1.36
N 0.68
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C 0.0272(15) 0.1986(9) 0.143(2)
C2 C -0.0565(13) 0.2280(8) 0.150(2)
C3 C -0.2164(12) -0.0866(9) 0.149(2)
C4 C -0.1928(13) -0.2290(9) 0.138(2)
C5 C 0.0479(14) -0.3045(10) 0.136(2)
C6 C 0.1059(15) -0.1884(8) 0.140(2)
C7 C 0.0800(15) 0.2081(14) 0.123(2)
H1 H 0.11400 0.16480 0.16110
C8 C -0.1132(14) 0.2748(10) 0.151(2)
H2 H -0.11860 0.24440 0.19110
C9 C -0.2593(17) -0.0040(14) 0.142(3)
H3 H -0.29190 -0.02710 0.15380
C10 C -0.1890(17) -0.3354(10) 0.140(2)
H4 H -0.14320 -0.35740 0.16740
C11 C 0.015(2) -0.4020(13) 0.124(3)
H5 H 0.04340 -0.43740 0.11030
C12 C 0.1534(10) -0.1283(10) 0.1322(17)
H6 H 0.16060 -0.07080 0.16320
C13 C 0.0644(18) 0.1661(17) 0.048(2)
H7 H 0.03290 0.20550 0.00590
H8 H 0.04640 0.10350 0.04280
H9 H 0.10390 0.16210 0.04600
C14 C -0.1741(17) 0.2596(17) 0.074(2)
H10 H -0.18170 0.19260 0.06410
H11 H -0.16910 0.28830 0.03390
H12 H -0.21070 0.28800 0.07400
C15 C -0.291(3) 0.028(3) 0.070(3)
H13 H -0.31430 -0.02310 0.03430
H14 H -0.26070 0.05600 0.05760
H15 H -0.32250 0.07580 0.06420
C16 C -0.2216(19) -0.355(2) 0.056(3)
H16 H -0.19670 -0.32740 0.03610
H17 H -0.26510 -0.32810 0.03020
H18 H -0.22460 -0.42260 0.04810
C17 C 0.1255(14) -0.0969(15) 0.0491(18)
H19 H 0.10700 -0.15080 0.01500
H20 H 0.16000 -0.06980 0.04360
H21 H 0.09180 -0.05010 0.03570
C18 C 0.111(2) 0.3011(19) 0.151(3)
H22 H 0.11650 0.31420 0.20090
H23 H 0.08390 0.34930 0.11450
H24 H 0.15340 0.30090 0.15580
C19 C -0.0991(16) 0.3778(11) 0.170(2)
H25 H -0.06120 0.38470 0.22130
H26 H -0.13640 0.40760 0.16760
H27 H -0.09070 0.40750 0.13290
C20 C -0.226(2) 0.067(2) 0.190(3)
H28 H -0.19560 0.04210 0.24110
H29 H -0.25690 0.10860 0.19410
H30 H -0.20320 0.10250 0.17130
C21 C -0.226(2) -0.3792(14) 0.172(3)
H31 H -0.27090 -0.35620 0.14420
H32 H -0.20620 -0.36260 0.22630
H33 H -0.22640 -0.44720 0.16720
C22 C 0.2190(14) -0.1751(14) 0.164(2)
H34 H 0.24800 -0.13270 0.15840
H35 H 0.21370 -0.23260 0.13530
H36 H 0.23730 -0.18980 0.21790
N1 N 0.0050(11) 0.1165(7) 0.1488(17)
N2 N -0.0494(11) 0.1354(7) 0.1556(17)
N3 N -0.1563(11) -0.0819(7) 0.1575(17)
N4 N -0.1428(11) -0.1746(7) 0.1489(16)
N5 N 0.0251(13) -0.2265(8) 0.1544(18)
N6 N 0.0619(11) -0.1498(7) 0.1541(17)
N7 N -0.0095(12) 0.2706(7) 0.1428(18)
N8 N -0.2403(12) -0.1752(8) 0.1354(18)
N9 N 0.1031(12) -0.2834(7) 0.1363(19)
Au1 Au 0.03408(6) -0.01801(4) 0.15454(10)
Au2 Au -0.10238(7) 0.02628(4) 0.15789(10)
Au3 Au -0.05732(6) -0.20132(4) 0.15537(9)
C23 C -0.041(3) -0.422(4) 0.061(3)
H37 H -0.04130 -0.40060 0.01600
H38 H -0.07620 -0.39090 0.06390
H39 H -0.04840 -0.48970 0.05810
C24 C 0.041(5) -0.441(8) 0.200(4)
H40 H 0.08490 -0.41910 0.23400
H41 H 0.04000 -0.50890 0.19760
H42 H 0.01370 -0.42000 0.22040
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
C1 C7 1.510 1_555 1_555
C2 C8 1.510 1_555 1_555
C3 C9 1.503 1_555 1_555
C4 C10 1.497 1_555 1_555
C5 C11 1.534 1_555 1_555
C6 C12 1.483 1_555 1_555
C7 H1 0.983 1_555 1_555
C8 H2 0.977 1_555 1_555
C9 H3 0.977 1_555 1_555
C10 H4 0.980 1_555 1_555
C11 H5 0.986 1_555 1_555
C12 H6 0.979 1_555 1_555
C13 C7 1.475 1_555 1_555
H7 C13 0.961 1_555 1_555
H8 C13 0.960 1_555 1_555
H9 C13 0.962 1_555 1_555
C14 C8 1.485 1_555 1_555
H10 C14 0.960 1_555 1_555
H11 C14 0.962 1_555 1_555
H12 C14 0.957 1_555 1_555
C15 C9 1.315 1_555 1_555
H13 C15 0.961 1_555 1_555
H14 C15 0.961 1_555 1_555
H15 C15 0.967 1_555 1_555
C16 C10 1.471 1_555 1_555
H16 C16 0.952 1_555 1_555
H17 C16 0.961 1_555 1_555
H18 C16 0.960 1_555 1_555
C17 C12 1.506 1_555 1_555
H19 C17 0.961 1_555 1_555
H20 C17 0.962 1_555 1_555
H21 C17 0.961 1_555 1_555
C18 C7 1.462 1_555 1_555
H22 C18 0.959 1_555 1_555
H23 C18 0.959 1_555 1_555
H24 C18 0.962 1_555 1_555
C19 C8 1.490 1_555 1_555
H25 C19 0.958 1_555 1_555
H26 C19 0.959 1_555 1_555
H27 C19 0.961 1_555 1_555
C20 C9 1.326 1_555 1_555
H28 C20 0.963 1_555 1_555
H29 C20 0.975 1_555 1_555
H30 C20 0.946 1_555 1_555
C21 C10 1.468 1_555 1_555
H31 C21 0.968 1_555 1_555
H32 C21 0.965 1_555 1_555
H33 C21 0.960 1_555 1_555
C22 C12 1.496 1_555 1_555
H34 C22 0.961 1_555 1_555
H35 C22 0.962 1_555 1_555
H36 C22 0.956 1_555 1_555
N1 C1 1.299 1_555 1_555
N2 C2 1.310 1_555 1_555
N3 C3 1.350 1_555 1_555
N4 C4 1.332 1_555 1_555
N5 C5 1.357 1_555 1_555
N6 C6 1.333 1_555 1_555
N7 C1 1.335 1_555 1_555
N8 C3 1.337 1_555 1_555
N9 C5 1.343 1_555 1_555
Au1 N1 1.996 1_555 1_555
Au2 N2 2.000 1_555 1_555
Au3 N4 2.004 1_555 1_555
C23 C11 1.304 1_555 1_555
H37 C23 0.949 1_555 1_555
H38 C23 0.973 1_555 1_555
H39 C23 0.964 1_555 1_555
C24 C11 1.425 1_555 1_555
H40 C24 0.954 1_555 1_555
H41 C24 0.955 1_555 1_555
H42 C24 0.976 1_555 1_555
C2 N7 1.340 1_555 1_555
C4 N8 1.338 1_555 1_555
C6 N9 1.337 1_555 1_555
N1 N2 1.395 1_555 1_555
N3 N4 1.374 1_555 1_555
N3 Au2 1.986 1_555 1_555
N5 N6 1.390 1_555 1_555
N5 Au3 2.002 1_555 1_555
N6 Au1 1.968 1_555 1_555
#END

data_CSD_CIF_OTOQAR
_audit_creation_date 2016-08-22
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD OTOQAR
_database_code_depnum_ccdc_archive 'CCDC 1473132'
_chemical_formula_sum 'C20.5 H37 Au3 Cl5 N4 O1.5 P1'
_chemical_formula_moiety
;
C14 H24 Au2 Cl2 N4 P1 1+,1.5(C4 H8 O1),Au1 Cl2 1-,0.5(C1 H2 Cl2)
;
_journal_coden_Cambridge 9
_journal_volume 55
_journal_year 2016
_journal_page_first 7152
_journal_name_full 'Inorg.Chem. '
loop_
_publ_author_name
"C.L.B.Macdonald"
"J.F.Binder"
"A.Swidan"
"J.H.Nguyen"
"S.C.Kosnik"
"B.D.Ellis"
_chemical_name_systematic
;
(μ-bis(1,3,4,5-tetramethyl-1,3-dihydro-2H-imidazol-2-ylidene)phosphanyl)-dich
loro-di-gold dichloro-gold dichloromethane tetrahydrofuran solvate
;
_cell_volume   6133.161
_exptl_crystal_colour 'colorless'
_exptl_crystal_density_diffrn 2.518
_exptl_crystal_description 'prism'
_diffrn_ambient_temperature 100
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.0294
_refine_ls_wR_factor_gt 0.0294
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'C 2/c'
_symmetry_Int_Tables_number 15
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y,1/2-z
3 1/2+x,1/2+y,z
4 1/2-x,1/2+y,1/2-z
5 -x,-y,-z
6 x,-y,-1/2+z
7 -1/2-x,-1/2-y,-z
8 -1/2+x,-1/2-y,-1/2+z
_cell_length_a 25.2148(14)
_cell_length_b 15.1025(9)
_cell_length_c 16.1781(9)
_cell_angle_alpha 90
_cell_angle_beta 95.422(1)
_cell_angle_gamma 90
_cell_formula_units_Z 8
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
Au 1.36
Cl 0.99
N 0.68
O 0.68
P 1.05
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Cl1 Cl 0.01766(3) 0.84525(7) 0.47297(5)
Cl2 Cl 0.17101(3) 1.16768(5) 0.26570(4)
Au1 Au 0.08474(2) 0.94546(2) 0.49952(2)
Au2 Au 0.16449(2) 1.10821(2) 0.39471(2)
P1 P 0.14551(3) 1.05274(5) 0.51639(4)
C1 C 0.11833(10) 1.13410(17) 0.58520(16)
N1 N 0.10139(9) 1.21734(16) 0.56860(15)
N2 N 0.11111(9) 1.11810(16) 0.66556(14)
C2 C 0.08346(11) 1.25402(19) 0.63924(18)
C3 C 0.08995(11) 1.1918(2) 0.70027(18)
C4 C 0.20691(10) 1.02527(16) 0.58041(16)
N3 N 0.22660(9) 0.94443(14) 0.60163(14)
N4 N 0.24142(8) 1.08553(14) 0.61596(15)
C5 C 0.27388(10) 0.95378(18) 0.65204(18)
C6 C 0.28334(10) 1.04269(18) 0.66055(18)
C7 C 0.09532(12) 1.2614(2) 0.48753(19)
H1 H 0.12930 1.25990 0.46280
H2 H 0.08450 1.32310 0.49460
H3 H 0.06800 1.23080 0.45100
C8 C 0.06102(14) 1.3451(2) 0.6409(2)
H4 H 0.04960 1.35720 0.69600
H5 H 0.03030 1.34990 0.59910
H6 H 0.08830 1.38810 0.62850
C9 C 0.07664(13) 1.1941(2) 0.78813(19)
H7 H 0.06380 1.25330 0.80110
H8 H 0.10850 1.18020 0.82520
H9 H 0.04880 1.15040 0.79580
C10 C 0.12359(12) 1.0350(2) 0.71072(18)
H10 H 0.12000 0.98520 0.67180
H11 H 0.09890 1.02710 0.75340
H12 H 0.16020 1.03740 0.73700
C11 C 0.20435(12) 0.85903(18) 0.57249(18)
H13 H 0.16760 0.85400 0.58700
H14 H 0.22580 0.81090 0.59890
H15 H 0.20470 0.85520 0.51210
C12 C 0.30474(13) 0.8773(2) 0.6895(2)
H16 H 0.33810 0.89870 0.71880
H17 H 0.31270 0.83610 0.64560
H18 H 0.28370 0.84690 0.72880
C13 C 0.32812(12) 1.0910(2) 0.7061(2)
H19 H 0.34980 1.04950 0.74140
H20 H 0.31400 1.13710 0.74070
H21 H 0.35010 1.11840 0.66630
C14 C 0.23691(11) 1.18150(18) 0.6078(2)
H22 H 0.22020 1.19640 0.55230
H23 H 0.27250 1.20810 0.61570
H24 H 0.21500 1.20450 0.64990
Cl3 Cl 0.22191(3) 0.85303(5) 0.34419(5)
Cl4 Cl 0.30451(3) 1.10587(5) 0.43586(6)
Au3 Au 0.26083(2) 0.98197(2) 0.38907(2)
C15 C 0.00000 0.4041(8) 0.25000
H25 H 0.02440 0.36580 0.22150
Cl5 Cl 0.03645(9) 0.47254(19) 0.32228(18)
O1 O 0.1008(3) 0.6001(5) 0.4679(5)
C16 C 0.0635(3) 0.5767(6) 0.5358(6)
H26 H 0.02810 0.60390 0.52160
H27 H 0.05880 0.51170 0.53810
C17 C 0.0835(4) 0.6053(4) 0.6071(4)
H28 H 0.10810 0.56080 0.63460
H29 H 0.05490 0.61750 0.64350
C18 C 0.1117(4) 0.6854(5) 0.5913(4)
H30 H 0.14150 0.69470 0.63480
H31 H 0.08750 0.73700 0.59080
C19 C 0.1335(2) 0.6742(3) 0.5045(4)
H32 H 0.12800 0.72870 0.47070
H33 H 0.17180 0.65900 0.51030
O2 O 0.00000 0.9942(3) 0.75000
C20 C -0.00642(15) 0.9387(3) 0.6773(2)
H34 H 0.01750 0.95830 0.63570
H35 H -0.04360 0.94080 0.65170
C21 C 0.0076(3) 0.8480(4) 0.7068(3)
H36 H 0.04620 0.83660 0.70560
H37 H -0.01270 0.80290 0.67250
H38? H 0.02440 0.36580 0.22150
H25A H -0.02440 0.36580 0.27850
Cl5A Cl -0.03645(9) 0.47254(19) 0.17772(18)
C20A C 0.00642(15) 0.9387(3) 0.8227(2)
H34A H -0.01750 0.95830 0.86430
H35A H 0.04360 0.94080 0.84830
C21A C -0.0076(3) 0.8480(4) 0.7932(3)
H36A H -0.04620 0.83660 0.79440
H37A H 0.01270 0.80290 0.82750
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Cl1 Au1 2.280 1_555 1_555
Cl2 Au2 2.292 1_555 1_555
Au1 P1 2.229 1_555 1_555
Au2 P1 2.233 1_555 1_555
P1 C1 1.834 1_555 1_555
C1 N1 1.347 1_555 1_555
N1 C2 1.384 1_555 1_555
N2 C1 1.351 1_555 1_555
C2 C3 1.362 1_555 1_555
C3 N2 1.377 1_555 1_555
C4 P1 1.827 1_555 1_555
N3 C4 1.350 1_555 1_555
N4 C4 1.350 1_555 1_555
C5 N3 1.387 1_555 1_555
C6 N4 1.383 1_555 1_555
C7 N1 1.466 1_555 1_555
H1 C7 0.980 1_555 1_555
H2 C7 0.981 1_555 1_555
H3 C7 0.980 1_555 1_555
C8 C2 1.489 1_555 1_555
H4 C8 0.980 1_555 1_555
H5 C8 0.982 1_555 1_555
H6 C8 0.980 1_555 1_555
C9 C3 1.491 1_555 1_555
H7 C9 0.980 1_555 1_555
H8 C9 0.979 1_555 1_555
H9 C9 0.980 1_555 1_555
C10 N2 1.471 1_555 1_555
H10 C10 0.980 1_555 1_555
H11 C10 0.980 1_555 1_555
H12 C10 0.980 1_555 1_555
C11 N3 1.466 1_555 1_555
H13 C11 0.980 1_555 1_555
H14 C11 0.980 1_555 1_555
H15 C11 0.980 1_555 1_555
C12 C5 1.489 1_555 1_555
H16 C12 0.980 1_555 1_555
H17 C12 0.979 1_555 1_555
H18 C12 0.980 1_555 1_555
C13 C6 1.481 1_555 1_555
H19 C13 0.979 1_555 1_555
H20 C13 0.981 1_555 1_555
H21 C13 0.980 1_555 1_555
C14 N4 1.459 1_555 1_555
H22 C14 0.981 1_555 1_555
H23 C14 0.980 1_555 1_555
H24 C14 0.980 1_555 1_555
Cl3 Au3 2.269 1_555 1_555
Cl4 Au3 2.265 1_555 1_555
C15 H25 0.990 1_555 1_555
Cl5 C15 1.754 1_555 1_555
O1 C16 1.553 1_555 1_555
C16 H26 0.990 1_555 1_555
H27 C16 0.990 1_555 1_555
C17 C16 1.289 1_555 1_555
H28 C17 0.991 1_555 1_555
H29 C17 0.990 1_555 1_555
C18 C17 1.438 1_555 1_555
H30 C18 0.990 1_555 1_555
H31 C18 0.989 1_555 1_555
C19 O1 1.480 1_555 1_555
H32 C19 0.991 1_555 1_555
H33 C19 0.988 1_555 1_555
O2 C20 1.441 1_555 1_555
C20 H34 0.990 1_555 1_555
H35 C20 0.989 1_555 1_555
C21 C20 1.482 1_555 1_555
H36 C21 0.990 1_555 1_555
H37 C21 0.990 1_555 1_555
H25A C15 0.990 1_555 1_555
Cl5A C15 1.754 1_555 1_555
C20A O2 1.441 1_555 1_555
H34A C20A 0.990 1_555 1_555
H35A C20A 0.989 1_555 1_555
C21A C21 1.484 1_555 1_555
H36A C21A 0.990 1_555 1_555
H37A C21A 0.990 1_555 1_555
C5 C6 1.368 1_555 1_555
C18 C19 1.565 1_555 1_555
C20A C21A 1.482 1_555 1_555
#END

data_CSD_CIF_OVEWAP
_audit_creation_date 2016-09-16
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD OVEWAP
_database_code_depnum_ccdc_archive 'CCDC 1490128'
_chemical_formula_sum 'C68 H79 N8 Np1 O4.75 U1'
_chemical_formula_moiety
;
C61 H65 N8 Np1 O3 U1,1.75(C4 H8 O1)
;
_journal_coden_Cambridge 179
_journal_year 2016
_journal_name_full 'Angew.Chem.,Int.Ed. '
loop_
_publ_author_name
"P.L.Arnold"
"M.S.Dutkiewicz"
"M.Zegke"
"O.Walter"
"C.Apostolidis"
"E.Hollis"
"A.-F.Pecharman"
"N.Magnani"
"J.-C.Griveau"
"E.Colineau"
"R.Caciuffo"
"Xiaobin Zhang"
"G.Schreckenbach"
"J.B.Love"
_chemical_name_systematic
;
(μ-oxo)-tris(cyclopentadienyl)-(2,2,11,12,21,21,30,31-octamethyl-8,15,27,34,3
9,40,41,42-octaazaheptacyclo[34.2.1.1^3,6^.1^17,20^.1^22,25^.0^9,14^.0^28,33^]
dotetraconta-1(38),3,5,7,9,11,13,15,17,19,22,24,26,28,30,32,34,36-octadecaenat
o)-oxo-(tetrahydrofuran)-neptunium-uranium tetrahydrofuran solvate
;
_cell_volume   6802.194
_exptl_crystal_colour 'brown'
_exptl_crystal_density_diffrn 1.523
_exptl_crystal_description 'plate'
_diffrn_ambient_temperature 100
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.0397
_refine_ls_wR_factor_gt 0.0397
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 21/n'
_symmetry_Int_Tables_number 14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2-x,1/2+y,1/2-z
3 -x,-y,-z
4 -1/2+x,-1/2-y,-1/2+z
_cell_length_a 15.6568(10)
_cell_length_b 19.1455(13)
_cell_length_c 23.7278(16)
_cell_angle_alpha 90
_cell_angle_beta 106.989(1)
_cell_angle_gamma 90
_cell_formula_units_Z 4
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
N 0.68
Np 1.90
O 0.68
U 1.96
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Np1 Np 0.68401(2) 0.33181(2) 0.73302(2)
U1 U 0.96522(2) 0.32771(2) 0.77704(2)
O1 O 0.8334(3) 0.3298(2) 0.74957(17)
O2 O 1.0882(3) 0.32431(19) 0.80038(17)
O3 O 0.9541(3) 0.3236(2) 0.66900(18)
N1 N 0.9551(3) 0.1912(2) 0.7575(2)
N2 N 0.9571(3) 0.2595(2) 0.8635(2)
N3 N 0.9581(3) 0.4090(2) 0.85558(19)
N4 N 0.9612(3) 0.4616(2) 0.7449(2)
N5 N 1.1178(3) 0.4533(2) 0.7154(2)
N6 N 1.2629(3) 0.3951(2) 0.8020(2)
H1 H 1.21210 0.37520 0.80170
N7 N 1.2619(3) 0.2340(2) 0.8100(2)
H2 H 1.21130 0.25510 0.80840
N8 N 1.1150(3) 0.1727(2) 0.7324(2)
C1 C 0.9345(4) 0.1574(3) 0.7994(3)
H3 H 0.91960 0.10930 0.79400
C2 C 0.9337(4) 0.1899(3) 0.8528(3)
C3 C 0.9170(5) 0.1598(3) 0.9022(3)
H4 H 0.89960 0.11290 0.90600
C4 C 0.9312(5) 0.2121(3) 0.9448(3)
H5 H 0.92500 0.20780 0.98330
C5 C 0.9564(4) 0.2727(3) 0.9195(2)
C6 C 0.9863(4) 0.3416(3) 0.9502(2)
C7 C 1.0896(5) 0.3436(4) 0.9687(3)
H6 H 1.11020 0.34010 0.93360
H7 H 1.11350 0.30430 0.99510
H8 H 1.11070 0.38760 0.98920
C8 C 0.9552(5) 0.3459(4) 1.0057(3)
H9 H 0.97440 0.39050 1.02570
H10 H 0.98150 0.30740 1.03230
H11 H 0.89000 0.34260 0.99460
C9 C 0.9537(4) 0.4047(3) 0.9116(2)
C10 C 0.9263(4) 0.4688(3) 0.9292(3)
H12 H 0.91810 0.47910 0.96640
C11 C 0.9135(4) 0.5141(3) 0.8822(3)
H13 H 0.89470 0.56140 0.88080
C12 C 0.9336(4) 0.4767(3) 0.8371(3)
C13 C 0.9383(4) 0.5013(3) 0.7827(2)
H14 H 0.92430 0.54880 0.77280
C14 C 0.9665(4) 0.4937(3) 0.6916(2)
C15 C 0.8973(4) 0.5345(3) 0.6563(3)
H15 H 0.84540 0.54200 0.66860
C16 C 0.9017(5) 0.5645(3) 0.6039(3)
C17 C 0.9777(5) 0.5536(3) 0.5860(3)
C18 C 1.0479(5) 0.5153(3) 0.6216(3)
H16 H 1.09980 0.50830 0.60920
C19 C 1.0448(4) 0.4867(3) 0.6753(2)
C20 C 0.8247(6) 0.6085(5) 0.5677(4)
H17 H 0.84650 0.65510 0.56200
H18 H 0.77920 0.61240 0.58850
H19 H 0.79850 0.58630 0.52930
C21 C 0.9865(6) 0.5863(4) 0.5293(3)
H20 H 0.93820 0.56930 0.49570
H21 H 1.04430 0.57340 0.52400
H22 H 0.98280 0.63730 0.53180
C22 C 1.1965(4) 0.4761(3) 0.7213(3)
H23 H 1.20490 0.51300 0.69660
C23 C 1.2727(4) 0.4473(3) 0.7645(3)
C24 C 1.3616(4) 0.4648(3) 0.7792(3)
H24 H 1.38740 0.49960 0.76070
C25 C 1.4073(4) 0.4218(3) 0.8266(3)
H25 H 1.46970 0.42220 0.84600
C26 C 1.3447(4) 0.3789(3) 0.8398(2)
C27 C 1.3569(4) 0.3189(3) 0.8828(3)
C28 C 1.4522(4) 0.3194(4) 0.9254(3)
H26 H 1.46130 0.27770 0.95040
H27 H 1.46060 0.36120 0.95010
H28 H 1.49550 0.31950 0.90270
C29 C 1.2889(5) 0.3225(4) 0.9178(3)
H29 H 1.22840 0.32450 0.89050
H30 H 1.30000 0.36450 0.94260
H31 H 1.29490 0.28100 0.94280
C30 C 1.4057(4) 0.2067(3) 0.8359(3)
H32 H 1.46820 0.20690 0.85490
C31 C 1.3589(4) 0.1585(3) 0.7923(3)
H33 H 1.38390 0.12070 0.77660
C32 C 1.3440(4) 0.2532(3) 0.8458(2)
C33 C 1.2701(4) 0.1772(3) 0.7771(3)
C34 C 1.1917(4) 0.1465(3) 0.7368(3)
H34 H 1.19700 0.10710 0.71370
C35 C 1.0380(4) 0.1423(3) 0.6940(2)
C36 C 1.0375(4) 0.1050(3) 0.6433(3)
H35 H 1.09150 0.10070 0.63300
C37 C 0.9604(4) 0.0738(3) 0.6076(2)
C38 C 0.8813(4) 0.0795(3) 0.6230(3)
C39 C 0.8817(4) 0.1174(3) 0.6727(3)
H36 H 0.82790 0.12090 0.68340
C40 C 0.9577(4) 0.1505(3) 0.7075(2)
C41 C 0.9637(5) 0.0345(4) 0.5531(3)
H37 H 1.02390 0.03800 0.54860
H38 H 0.92040 0.05470 0.51840
H39 H 0.94910 -0.01470 0.55680
C42 C 0.7952(5) 0.0477(4) 0.5849(3)
H40 H 0.74710 0.05680 0.60270
H41 H 0.80290 -0.00280 0.58180
H42 H 0.77990 0.06870 0.54550
C43 C 0.8789(5) 0.3418(5) 0.6192(3)
H43 H 0.88340 0.39080 0.60700
H44 H 0.82200 0.33580 0.62890
C44 C 0.8844(7) 0.2921(6) 0.5716(4)
H45 H 0.85960 0.31350 0.53220
H46 H 0.85150 0.24840 0.57340
C45 C 0.9829(6) 0.2781(4) 0.5842(3)
H47 H 1.00630 0.30080 0.55420
H48 H 0.99450 0.22730 0.58400
C46 C 1.0266(5) 0.3086(3) 0.6444(3)
H49 H 1.06880 0.27480 0.66940
H50 H 1.05960 0.35190 0.64120
C47 C 0.7296(5) 0.3535(5) 0.8501(3)
H51 H 0.77870 0.38430 0.86460
C48 C 0.7349(5) 0.2814(5) 0.8441(4)
H52 H 0.78810 0.25450 0.85400
C49 C 0.6477(6) 0.2554(4) 0.8208(4)
H53 H 0.63120 0.20780 0.81290
C50 C 0.5898(5) 0.3127(4) 0.8113(3)
H54 H 0.52690 0.31100 0.79420
C51 C 0.6398(5) 0.3728(4) 0.8311(3)
H55 H 0.61680 0.41860 0.83160
C52 C 0.5882(6) 0.2150(5) 0.6901(6)
H56 H 0.54870 0.19890 0.71100
C53 C 0.6800(6) 0.1966(4) 0.7015(5)
H57 H 0.71280 0.16630 0.73180
C54 C 0.7137(5) 0.2307(4) 0.6603(4)
H58 H 0.77290 0.22720 0.65760
C55 C 0.6448(7) 0.2710(6) 0.6238(4)
H59 H 0.64850 0.29990 0.59200
C56 C 0.5678(6) 0.2603(6) 0.6435(5)
H60 H 0.51110 0.28150 0.62690
C57 C 0.6711(8) 0.4719(4) 0.7394(5)
H61 H 0.69130 0.48990 0.77840
C58 C 0.7196(6) 0.4618(5) 0.7023(6)
H62 H 0.78120 0.47260 0.71030
C59 C 0.6667(8) 0.4332(6) 0.6504(5)
H63 H 0.68560 0.42040 0.61720
C60 C 0.5799(6) 0.4263(6) 0.6553(5)
H64 H 0.52900 0.40820 0.62660
C61 C 0.5838(7) 0.4504(5) 0.7087(6)
H65 H 0.53420 0.45280 0.72410
O4 O 1.2544(6) 0.3028(6) 0.6588(4)
C62 C 1.3515(6) 0.3061(7) 0.6780(5)
H66 H 1.37230 0.33120 0.71600
H67 H 1.37670 0.25830 0.68360
C63 C 1.3793(6) 0.3403(6) 0.6361(6)
H68 H 1.38850 0.39050 0.64590
H69 H 1.43610 0.32020 0.63320
C64 C 1.3134(7) 0.3315(11) 0.5846(6)
H70 H 1.32090 0.28660 0.56590
H71 H 1.31420 0.36990 0.55690
C65 C 1.2339(8) 0.3319(11) 0.5995(6)
H72 H 1.18830 0.30320 0.57140
H73 H 1.21100 0.38020 0.59880
O5 O 1.1613(7) 0.5169(7) 0.8867(7)
C66 C 1.2546(8) 0.5234(7) 0.9191(7)
H74 H 1.26950 0.49150 0.95340
H75 H 1.29220 0.51080 0.89350
C67 C 1.2709(13) 0.5915(8) 0.9378(8)
H76 H 1.25680 0.59920 0.97540
H77 H 1.33390 0.60450 0.94300
C68 C 1.2147(12) 0.6282(8) 0.8932(10)
H78 H 1.24670 0.64330 0.86490
H79 H 1.19360 0.67050 0.90910
C69 C 1.1433(12) 0.5875(9) 0.8650(8)
H80 H 1.13420 0.58870 0.82190
H81 H 1.08850 0.60520 0.87280
O6 O 1.1904(16) 0.1128(11) 0.9962(9)
C70 C 1.169(2) 0.1381(18) 0.9362(11)
H82 H 1.10470 0.13070 0.91610
H83 H 1.18130 0.18880 0.93630
C71 C 1.219(2) 0.1036(16) 0.9063(14)
H84 H 1.26430 0.13450 0.89810
H85 H 1.18060 0.08390 0.86880
C72 C 1.257(2) 0.0522(17) 0.9456(13)
H86 H 1.26250 0.00870 0.92440
H87 H 1.31730 0.06670 0.96960
C73 C 1.203(2) 0.0417(12) 0.9806(14)
H88 H 1.23270 0.01320 1.01570
H89 H 1.14580 0.01940 0.95880
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Np1 O1 2.256 1_555 1_555
U1 O1 1.975 1_555 1_555
O2 U1 1.843 1_555 1_555
O3 U1 2.519 1_555 1_555
N1 U1 2.651 1_555 1_555
N2 U1 2.466 1_555 1_555
N3 U1 2.455 1_555 1_555
N4 U1 2.670 1_555 1_555
N5 C19 1.409 1_555 1_555
N6 H1 0.880 1_555 1_555
N7 H2 0.880 1_555 1_555
N8 C34 1.277 1_555 1_555
C1 N1 1.303 1_555 1_555
H3 C1 0.949 1_555 1_555
C2 N2 1.386 1_555 1_555
C3 C2 1.398 1_555 1_555
H4 C3 0.950 1_555 1_555
C4 C3 1.394 1_555 1_555
H5 C4 0.950 1_555 1_555
C5 N2 1.356 1_555 1_555
C6 C5 1.513 1_555 1_555
C7 C6 1.548 1_555 1_555
H6 C7 0.979 1_555 1_555
H7 C7 0.981 1_555 1_555
H8 C7 0.981 1_555 1_555
C8 C6 1.534 1_555 1_555
H9 C8 0.980 1_555 1_555
H10 C8 0.979 1_555 1_555
H11 C8 0.979 1_555 1_555
C9 N3 1.353 1_555 1_555
C10 C9 1.403 1_555 1_555
H12 C10 0.949 1_555 1_555
C11 C10 1.380 1_555 1_555
H13 C11 0.950 1_555 1_555
C12 N3 1.386 1_555 1_555
C13 N4 1.303 1_555 1_555
H14 C13 0.949 1_555 1_555
C14 N4 1.430 1_555 1_555
C15 C14 1.398 1_555 1_555
H15 C15 0.951 1_555 1_555
C16 C15 1.389 1_555 1_555
C17 C16 1.391 1_555 1_555
C18 C17 1.384 1_555 1_555
H16 C18 0.951 1_555 1_555
C19 C14 1.396 1_555 1_555
C20 C16 1.515 1_555 1_555
H17 C20 0.979 1_555 1_555
H18 C20 0.981 1_555 1_555
H19 C20 0.980 1_555 1_555
C21 C17 1.526 1_555 1_555
H20 C21 0.980 1_555 1_555
H21 C21 0.981 1_555 1_555
H22 C21 0.981 1_555 1_555
C22 N5 1.276 1_555 1_555
H23 C22 0.951 1_555 1_555
C23 N6 1.376 1_555 1_555
C24 C23 1.374 1_555 1_555
H24 C24 0.950 1_555 1_555
C25 C24 1.409 1_555 1_555
H25 C25 0.951 1_555 1_555
C26 N6 1.367 1_555 1_555
C27 C26 1.511 1_555 1_555
C28 C27 1.538 1_555 1_555
H26 C28 0.980 1_555 1_555
H27 C28 0.978 1_555 1_555
H28 C28 0.981 1_555 1_555
C29 C27 1.531 1_555 1_555
H29 C29 0.980 1_555 1_555
H30 C29 0.981 1_555 1_555
H31 C29 0.980 1_555 1_555
C30 H32 0.950 1_555 1_555
C31 C30 1.420 1_555 1_555
H33 C31 0.949 1_555 1_555
C32 N7 1.368 1_555 1_555
C33 N7 1.366 1_555 1_555
C34 C33 1.442 1_555 1_555
H34 C34 0.950 1_555 1_555
C35 N8 1.407 1_555 1_555
C36 C35 1.397 1_555 1_555
H35 C36 0.950 1_555 1_555
C37 C36 1.391 1_555 1_555
C38 C37 1.394 1_555 1_555
C39 C38 1.383 1_555 1_555
H36 C39 0.951 1_555 1_555
C40 N1 1.430 1_555 1_555
C41 C37 1.510 1_555 1_555
H37 C41 0.981 1_555 1_555
H38 C41 0.980 1_555 1_555
H39 C41 0.979 1_555 1_555
C42 C38 1.514 1_555 1_555
H40 C42 0.981 1_555 1_555
H41 C42 0.980 1_555 1_555
H42 C42 0.981 1_555 1_555
C43 O3 1.446 1_555 1_555
H43 C43 0.990 1_555 1_555
H44 C43 0.990 1_555 1_555
C44 C43 1.498 1_555 1_555
H45 C44 0.990 1_555 1_555
H46 C44 0.990 1_555 1_555
C45 C44 1.507 1_555 1_555
H47 C45 0.991 1_555 1_555
H48 C45 0.990 1_555 1_555
C46 O3 1.449 1_555 1_555
H49 C46 0.989 1_555 1_555
H50 C46 0.991 1_555 1_555
C47 Np1 2.691 1_555 1_555
H51 C47 0.950 1_555 1_555
C48 Np1 2.699 1_555 1_555
H52 C48 0.949 1_555 1_555
C49 Np1 2.737 1_555 1_555
H53 C49 0.951 1_555 1_555
C50 Np1 2.713 1_555 1_555
H54 C50 0.950 1_555 1_555
C51 Np1 2.730 1_555 1_555
H55 C51 0.949 1_555 1_555
C52 Np1 2.720 1_555 1_555
H56 C52 0.950 1_555 1_555
C53 Np1 2.690 1_555 1_555
H57 C53 0.949 1_555 1_555
C54 Np1 2.722 1_555 1_555
H58 C54 0.950 1_555 1_555
C55 Np1 2.742 1_555 1_555
H59 C55 0.951 1_555 1_555
C56 Np1 2.727 1_555 1_555
H60 C56 0.951 1_555 1_555
C57 Np1 2.697 1_555 1_555
H61 C57 0.951 1_555 1_555
C58 Np1 2.697 1_555 1_555
H62 C58 0.950 1_555 1_555
C59 Np1 2.716 1_555 1_555
H63 C59 0.951 1_555 1_555
C60 Np1 2.752 1_555 1_555
H64 C60 0.950 1_555 1_555
C61 Np1 2.724 1_555 1_555
H65 C61 0.951 1_555 1_555
O4 C62 1.455 1_555 1_555
C62 H66 0.989 1_555 1_555
H67 C62 0.990 1_555 1_555
C63 C62 1.364 1_555 1_555
H68 C63 0.989 1_555 1_555
H69 C63 0.990 1_555 1_555
C64 C63 1.360 1_555 1_555
H70 C64 0.990 1_555 1_555
H71 C64 0.989 1_555 1_555
C65 O4 1.459 1_555 1_555
H72 C65 0.989 1_555 1_555
H73 C65 0.990 1_555 1_555
O5 C66 1.444 1_555 1_555
C66 H74 0.989 1_555 1_555
H75 C66 0.991 1_555 1_555
C67 C66 1.377 1_555 1_555
H76 C67 0.991 1_555 1_555
H77 C67 0.989 1_555 1_555
C68 C67 1.358 1_555 1_555
H78 C68 0.991 1_555 1_555
H79 C68 0.990 1_555 1_555
C69 O5 1.445 1_555 1_555
H80 C69 0.991 1_555 1_555
H81 C69 0.989 1_555 1_555
O6 C70 1.447 1_555 1_555
C70 H82 0.990 1_555 1_555
H83 C70 0.989 1_555 1_555
C71 C70 1.370 1_555 1_555
H84 C71 0.986 1_555 1_555
H85 C71 0.991 1_555 1_555
C72 C71 1.367 1_555 1_555
H86 C72 0.990 1_555 1_555
H87 C72 0.989 1_555 1_555
C73 O6 1.439 1_555 1_555
H88 C73 0.991 1_555 1_555
H89 C73 0.991 1_555 1_555
C1 C2 1.415 1_555 1_555
C4 C5 1.414 1_555 1_555
C6 C9 1.512 1_555 1_555
C11 C12 1.398 1_555 1_555
C12 C13 1.396 1_555 1_555
C18 C19 1.401 1_555 1_555
C22 C23 1.436 1_555 1_555
C25 C26 1.383 1_555 1_555
C27 C32 1.513 1_555 1_555
C30 C32 1.383 1_555 1_555
C31 C33 1.378 1_555 1_555
C35 C40 1.394 1_555 1_555
C39 C40 1.387 1_555 1_555
C45 C46 1.509 1_555 1_555
C47 C48 1.393 1_555 1_555
C47 C51 1.395 1_555 1_555
C48 C49 1.406 1_555 1_555
C49 C50 1.399 1_555 1_555
C50 C51 1.394 1_555 1_555
C52 C53 1.427 1_555 1_555
C52 C56 1.368 1_555 1_555
C53 C54 1.401 1_555 1_555
C54 C55 1.401 1_555 1_555
C55 C56 1.429 1_555 1_555
C57 C58 1.334 1_555 1_555
C57 C61 1.409 1_555 1_555
C58 C59 1.381 1_555 1_555
C59 C60 1.404 1_555 1_555
C60 C61 1.333 1_555 1_555
C64 C65 1.390 1_555 1_555
C68 C69 1.367 1_555 1_555
C72 C73 1.362 1_555 1_555
#END

data_CSD_CIF_ADIWUG
_audit_creation_date 2007-10-17
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD ADIWUG
_database_code_depnum_ccdc_archive 'CCDC 652851'
_chemical_formula_sum 'C53 H78 O11 Os3 P2 Pt1 Sn1'
_chemical_formula_moiety
;
C47 H64 O11 Os3 P2 Pt1 Sn1,C6 H14
;
_journal_coden_Cambridge 9
_journal_volume 46
_journal_year 2007
_journal_page_first 4605
_journal_name_full 'Inorg.Chem. '
loop_
_publ_author_name
"R.D.Adams"
"B.Captain"
"Lei Zhu"
_chemical_name_systematic
;
bis(μ₂-Carbonyl)-nonacarbonyl-diphenyl-bis(tri-t-butylphosphine)-tri-osmium
-platinum-tin n-hexane solvate
;
_cell_volume   6092.020
_exptl_crystal_colour 'orange'
_exptl_crystal_density_diffrn 2.003
_exptl_crystal_description 'block'
_exptl_crystal_preparation 'dichloromethane/hexane'
_diffrn_ambient_temperature 294
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.0382
_refine_ls_wR_factor_gt 0.0382
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 21/c'
_symmetry_Int_Tables_number 14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,1/2+y,1/2-z
3 -x,-y,-z
4 x,-1/2-y,-1/2+z
_cell_length_a 17.6264(5)
_cell_length_b 21.7527(7)
_cell_length_c 16.0451(5)
_cell_angle_alpha 90
_cell_angle_beta 98.010(1)
_cell_angle_gamma 90
_cell_formula_units_Z 4
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.71
H 0.23
O 0.68
Os 1.37
P 1.05
Pt 1.50
Sn 1.46
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Pt1 Pt 0.238599(14) 0.564864(11) 0.943846(14)
Sn1 Sn 0.26463(2) 0.519274(19) 0.66917(2)
Os1 Os 0.168684(14) 0.524147(12) 0.788057(14)
Os2 Os 0.328776(14) 0.572065(11) 0.818420(14)
Os3 Os 0.329558(14) 0.422547(11) 0.596174(14)
P1 P 0.23392(10) 0.55344(9) 1.08848(10)
P2 P 0.39238(11) 0.32941(8) 0.53762(11)
O1 O 0.2189(4) 0.4040(3) 0.8790(3)
O2 O 0.0228(3) 0.4603(4) 0.7123(4)
O3 O 0.1103(4) 0.6424(3) 0.6950(4)
O4 O 0.0695(3) 0.5864(3) 0.9048(4)
O5 O 0.3898(3) 0.4441(3) 0.8745(4)
O6 O 0.4838(3) 0.6052(3) 0.7711(4)
O7 O 0.2689(4) 0.6982(3) 0.7581(4)
O8 O 0.3748(4) 0.6501(3) 0.9754(4)
O9 O 0.2771(4) 0.3490(3) 0.7403(4)
O10 O 0.4756(3) 0.4703(3) 0.7013(4)
O11 O 0.3447(3) 0.5168(3) 0.4572(3)
C1 C 0.2029(4) 0.4479(3) 0.8443(4)
C2 C 0.0782(4) 0.4846(4) 0.7397(4)
C3 C 0.1334(4) 0.5991(4) 0.7289(4)
C4 C 0.1246(4) 0.5625(3) 0.8905(4)
C5 C 0.3656(4) 0.4907(3) 0.8551(4)
C6 C 0.4258(4) 0.5918(4) 0.7881(5)
C7 C 0.2882(5) 0.6509(3) 0.7789(4)
C8 C 0.3396(5) 0.6114(4) 0.9371(4)
C9 C 0.2994(4) 0.3752(3) 0.6861(4)
C10 C 0.4241(4) 0.4493(4) 0.6602(4)
C11 C 0.3415(4) 0.4811(3) 0.5076(4)
C12 C 0.2366(4) 0.5892(4) 0.5734(4)
C13 C 0.2841(5) 0.6381(4) 0.5652(5)
H1 H 0.32940 0.64200 0.60210
C14 C 0.2659(7) 0.6816(4) 0.5036(6)
H2 H 0.29860 0.71470 0.49950
C15 C 0.2001(8) 0.6764(5) 0.4486(6)
H3 H 0.18780 0.70650 0.40780
C16 C 0.1514(7) 0.6272(6) 0.4523(6)
H4 H 0.10740 0.62290 0.41340
C17 C 0.1700(5) 0.5840(4) 0.5160(5)
H5 H 0.13730 0.55090 0.52020
C18 C 0.2106(4) 0.4174(3) 0.5349(4)
C19 C 0.1885(5) 0.4308(4) 0.4493(5)
H6 H 0.22640 0.43970 0.41610
C20 C 0.1123(7) 0.4312(7) 0.4121(7)
H7 H 0.10010 0.44360 0.35640
C21 C 0.0567(6) 0.4139(7) 0.4555(7)
H8 H 0.00620 0.41260 0.42960
C22 C 0.0747(5) 0.3981(6) 0.5389(7)
H9 H 0.03620 0.38690 0.57000
C23 C 0.1497(5) 0.3989(4) 0.5759(5)
H10 H 0.16060 0.38650 0.63180
C24 C 0.3266(8) 0.2617(6) 0.5143(13)
C25 C 0.3200(8) 0.2304(5) 0.6108(8)
H11 H 0.28860 0.25620 0.64050
H12 H 0.37020 0.22720 0.64240
H13 H 0.29740 0.19030 0.60360
C26 C 0.3590(8) 0.2081(6) 0.4597(10)
H14 H 0.32690 0.17240 0.45970
H15 H 0.41030 0.19780 0.48400
H16 H 0.35890 0.22210 0.40300
C27 C 0.2501(6) 0.2798(6) 0.4691(9)
H17 H 0.25590 0.29520 0.41430
H18 H 0.22820 0.31110 0.50050
H19 H 0.21700 0.24450 0.46330
C28 C 0.4388(7) 0.3473(5) 0.4425(7)
C29 C 0.4812(6) 0.4096(4) 0.4492(6)
H20 H 0.52900 0.40530 0.48560
H21 H 0.45020 0.43990 0.47190
H22 H 0.49080 0.42230 0.39430
C30 C 0.3540(9) 0.3509(7) 0.3658(6)
H23 H 0.36780 0.34560 0.31040
H24 H 0.32970 0.39020 0.36920
H25 H 0.31920 0.31890 0.37680
C31 C 0.4959(6) 0.3006(4) 0.4148(6)
H26 H 0.51550 0.31580 0.36580
H27 H 0.47040 0.26210 0.40180
H28 H 0.53750 0.29480 0.45950
C32 C 0.4783(9) 0.3017(6) 0.6195(6)
C33 C 0.4591(7) 0.3031(5) 0.7072(5)
H29 H 0.41530 0.27760 0.71070
H30 H 0.44790 0.34460 0.72190
H31 H 0.50190 0.28810 0.74540
C34 C 0.5508(6) 0.3503(6) 0.6045(10)
H32 H 0.54010 0.39050 0.62440
H33 H 0.55530 0.35230 0.54570
H34 H 0.59800 0.33550 0.63510
C35 C 0.5042(9) 0.2356(6) 0.6022(7)
H35 H 0.54360 0.22300 0.64640
H36 H 0.52370 0.23450 0.54930
H37 H 0.46130 0.20820 0.60030
C36 C 0.1456(5) 0.5065(4) 1.1112(4)
C37 C 0.1283(5) 0.4564(4) 1.0463(5)
H38 H 0.16820 0.42600 1.05410
H39 H 0.12550 0.47370 0.99100
H40 H 0.08020 0.43750 1.05260
C38 C 0.0734(5) 0.5494(5) 1.0995(6)
H41 H 0.07190 0.57200 1.04800
H42 H 0.07630 0.57750 1.14600
H43 H 0.02800 0.52480 1.09760
C39 C 0.1499(5) 0.4788(5) 1.1993(5)
H44 H 0.09990 0.46520 1.20840
H45 H 0.16810 0.50930 1.24050
H46 H 0.18440 0.44440 1.20430
C40 C 0.3226(5) 0.5074(4) 1.1389(4)
C41 C 0.3372(6) 0.5096(5) 1.2358(5)
H47 H 0.37940 0.48320 1.25590
H48 H 0.29220 0.49620 1.25790
H49 H 0.34920 0.55100 1.25380
C42 C 0.3947(4) 0.5299(5) 1.1043(5)
H50 H 0.39980 0.57350 1.11240
H51 H 0.39040 0.52060 1.04530
H52 H 0.43890 0.50960 1.13360
C43 C 0.3136(6) 0.4397(4) 1.1078(7)
H53 H 0.30470 0.43910 1.04740
H54 H 0.27100 0.42110 1.12950
H55 H 0.35950 0.41730 1.12730
C44 C 0.2320(6) 0.6315(4) 1.1449(5)
C45 C 0.1801(6) 0.6733(4) 1.0865(6)
H56 H 0.12910 0.65680 1.07820
H57 H 0.19900 0.67600 1.03330
H58 H 0.17950 0.71350 1.11100
C46 C 0.2083(6) 0.6285(5) 1.2314(5)
H59 H 0.21180 0.66880 1.25610
H60 H 0.24160 0.60090 1.26590
H61 H 0.15650 0.61410 1.22720
C47 C 0.3139(6) 0.6585(4) 1.1554(6)
H62 H 0.33420 0.65530 1.10320
H63 H 0.34600 0.63610 1.19830
H64 H 0.31220 0.70100 1.17140
C48 C 0.9434(18) 0.7045(15) 0.0717(19)
H65 H 0.91120 0.66900 0.05960
H66 H 0.98360 0.70380 0.03700
H67 H 0.91330 0.74110 0.06020
C49 C 0.9781(17) 0.7037(15) 0.164(2)
H68 H 0.97580 0.66240 0.18600
H69 H 1.03140 0.71600 0.16910
C50 C 0.9344(12) 0.7472(12) 0.2128(17)
H70 H 0.93350 0.78790 0.18810
H71 H 0.88200 0.73310 0.21120
C51 C 0.9733(14) 0.7493(15) 0.3023(17)
H72 H 1.02460 0.76600 0.30450
H73 H 0.97710 0.70820 0.32610
C52 C 0.9253(16) 0.7902(15) 0.3520(18)
H74 H 0.87330 0.77470 0.34810
H75 H 0.92360 0.83200 0.33050
C53 C 0.965(2) 0.7883(19) 0.4439(19)
H76 H 1.01730 0.80110 0.44610
H77 H 0.96320 0.74720 0.46520
H78 H 0.93890 0.81560 0.47750
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Pt1 Os1 2.774 1_555 1_555
Sn1 Os1 2.722 1_555 1_555
Os1 Os2 2.984 1_555 1_555
Os2 Pt1 2.737 1_555 1_555
Os3 Sn1 2.735 1_555 1_555
P1 Pt1 2.347 1_555 1_555
P2 Os3 2.550 1_555 1_555
O1 C1 1.121 1_555 1_555
O2 C2 1.143 1_555 1_555
O3 C3 1.134 1_555 1_555
O4 C4 1.153 1_555 1_555
O5 C5 1.127 1_555 1_555
O6 C6 1.132 1_555 1_555
O7 C7 1.120 1_555 1_555
O8 C8 1.168 1_555 1_555
O9 C9 1.154 1_555 1_555
O10 C10 1.141 1_555 1_555
O11 C11 1.128 1_555 1_555
C1 Os1 1.944 1_555 1_555
C2 Os1 1.882 1_555 1_555
C3 Os1 1.945 1_555 1_555
C4 Pt1 2.072 1_555 1_555
C5 Os2 1.948 1_555 1_555
C6 Os2 1.891 1_555 1_555
C7 Os2 1.931 1_555 1_555
C8 Pt1 2.064 1_555 1_555
C9 Os3 1.908 1_555 1_555
C10 Os3 1.922 1_555 1_555
C11 Os3 1.942 1_555 1_555
C12 Sn1 2.170 1_555 1_555
C13 C12 1.371 1_555 1_555
H1 C13 0.929 1_555 1_555
C14 C13 1.374 1_555 1_555
H2 C14 0.930 1_555 1_555
C15 C14 1.361 1_555 1_555
H3 C15 0.930 1_555 1_555
C16 C15 1.378 1_555 1_555
H4 C16 0.930 1_555 1_555
C17 C12 1.392 1_555 1_555
H5 C17 0.931 1_555 1_555
C18 Os3 2.191 1_555 1_555
C19 C18 1.405 1_555 1_555
H6 C19 0.931 1_555 1_555
C20 C19 1.392 1_555 1_555
H7 C20 0.930 1_555 1_555
C21 C20 1.333 1_555 1_555
H8 C21 0.929 1_555 1_555
C22 C21 1.375 1_555 1_555
H9 C22 0.929 1_555 1_555
C23 C18 1.394 1_555 1_555
H10 C23 0.931 1_555 1_555
C24 P2 1.880 1_555 1_555
C25 C24 1.710 1_555 1_555
H11 C25 0.960 1_555 1_555
H12 C25 0.959 1_555 1_555
H13 C25 0.959 1_555 1_555
C26 C24 1.610 1_555 1_555
H14 C26 0.961 1_555 1_555
H15 C26 0.960 1_555 1_555
H16 C26 0.959 1_555 1_555
C27 C24 1.492 1_555 1_555
H17 C27 0.960 1_555 1_555
H18 C27 0.959 1_555 1_555
H19 C27 0.961 1_555 1_555
C28 P2 1.870 1_555 1_555
C29 C28 1.544 1_555 1_555
H20 C29 0.961 1_555 1_555
H21 C29 0.960 1_555 1_555
H22 C29 0.960 1_555 1_555
C30 C28 1.801 1_555 1_555
H23 C30 0.961 1_555 1_555
H24 C30 0.961 1_555 1_555
H25 C30 0.960 1_555 1_555
C31 C28 1.539 1_555 1_555
H26 C31 0.960 1_555 1_555
H27 C31 0.960 1_555 1_555
H28 C31 0.960 1_555 1_555
C32 P2 1.957 1_555 1_555
C33 C32 1.493 1_555 1_555
H29 C33 0.959 1_555 1_555
H30 C33 0.960 1_555 1_555
H31 C33 0.960 1_555 1_555
C34 C32 1.701 1_555 1_555
H32 C34 0.959 1_555 1_555
H33 C34 0.959 1_555 1_555
H34 C34 0.961 1_555 1_555
C35 C32 1.545 1_555 1_555
H35 C35 0.961 1_555 1_555
H36 C35 0.959 1_555 1_555
H37 C35 0.960 1_555 1_555
C36 P1 1.938 1_555 1_555
C37 C36 1.509 1_555 1_555
H38 C37 0.961 1_555 1_555
H39 C37 0.959 1_555 1_555
H40 C37 0.960 1_555 1_555
C38 C36 1.568 1_555 1_555
H41 C38 0.959 1_555 1_555
H42 C38 0.960 1_555 1_555
H43 C38 0.960 1_555 1_555
C39 C36 1.529 1_555 1_555
H44 C39 0.960 1_555 1_555
H45 C39 0.960 1_555 1_555
H46 C39 0.961 1_555 1_555
C40 P1 1.936 1_555 1_555
C41 C40 1.541 1_555 1_555
H47 C41 0.959 1_555 1_555
H48 C41 0.958 1_555 1_555
H49 C41 0.960 1_555 1_555
C42 C40 1.536 1_555 1_555
H50 C42 0.960 1_555 1_555
H51 C42 0.961 1_555 1_555
H52 C42 0.960 1_555 1_555
C43 C40 1.556 1_555 1_555
H53 C43 0.960 1_555 1_555
H54 C43 0.960 1_555 1_555
H55 C43 0.959 1_555 1_555
C44 P1 1.927 1_555 1_555
C45 C44 1.517 1_555 1_555
H56 C45 0.960 1_555 1_555
H57 C45 0.960 1_555 1_555
H58 C45 0.959 1_555 1_555
C46 C44 1.506 1_555 1_555
H59 C46 0.960 1_555 1_555
H60 C46 0.960 1_555 1_555
H61 C46 0.959 1_555 1_555
C47 C44 1.546 1_555 1_555
H62 C47 0.958 1_555 1_555
H63 C47 0.961 1_555 1_555
H64 C47 0.961 1_555 1_555
C48 H65 0.962 1_555 1_555
H66 C48 0.960 1_555 1_555
H67 C48 0.960 1_555 1_555
C49 C48 1.522 1_555 1_555
H68 C49 0.968 1_555 1_555
H69 C49 0.969 1_555 1_555
C50 C49 1.507 1_555 1_555
H70 C50 0.969 1_555 1_555
H71 C50 0.970 1_555 1_555
C51 C50 1.503 1_555 1_555
H72 C51 0.971 1_555 1_555
H73 C51 0.971 1_555 1_555
C52 C51 1.527 1_555 1_555
H74 C52 0.970 1_555 1_555
H75 C52 0.971 1_555 1_555
C53 C52 1.542 1_555 1_555
H76 C53 0.959 1_555 1_555
H77 C53 0.959 1_555 1_555
H78 C53 0.961 1_555 1_555
Sn1 Os2 2.753 1_555 1_555
Os1 C4 2.087 1_555 1_555
Os2 C8 2.072 1_555 1_555
C16 C17 1.393 1_555 1_555
C22 C23 1.372 1_555 1_555
#END

data_CSD_CIF_ALAJIG
_audit_creation_date 2004-02-17
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD ALAJIG
_database_code_depnum_ccdc_archive 'CCDC 176787'
_chemical_formula_sum 'C20 H24 N2 O7'
_chemical_formula_moiety
;
C20 H24 N2 O7
;
_journal_coden_Cambridge 156
_journal_volume 338
_journal_year 2003
_journal_page_first 257
_journal_name_full 'Carbohydr.Res. '
loop_
_publ_author_name
"Jianxin Yu"
"Suna Zhang"
"Zhongjun Li"
"Wenjie Lu"
"Rong Zhou"
"Yuting Liu"
"Mengshen Cai"
_chemical_name_systematic
;
1,2:4,5-Di-O-isopropylidene-3-C-(5-phenyl-1,2,4-oxadiazol-3-yl)-β-D-psicopyra
nose
;
_chemical_melting_point 389.15
_cell_volume   2013.329
_exptl_crystal_colour 'colorless'
_exptl_crystal_density_diffrn 1.334
_exptl_special_details
;
Melting point range 389.15-390.15K
Space group may be incorrect

;
_diffrn_ambient_temperature 291
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.0334
_refine_ls_wR_factor_gt 0.0334
_symmetry_cell_setting orthorhombic
_symmetry_space_group_name_H-M 'P 21 21 21'
_symmetry_Int_Tables_number 19
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2-x,-y,1/2+z
3 1/2+x,1/2-y,-z
4 -x,1/2+y,1/2-z
_cell_length_a 10.309(1)
_cell_length_b 10.474(1)
_cell_length_c 18.646(3)
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
N 0.68
O 0.68
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
O1 O 0.43106(15) 0.13850(14) 0.06380(8)
O2 O 0.11891(15) 0.20360(14) 0.02872(8)
O3 O 0.23317(14) 0.14501(14) 0.12617(8)
O4 O 0.45264(14) 0.40175(13) 0.08020(7)
H1 H 0.49650 0.35290 0.05580
O5 O 0.51687(14) 0.38035(14) 0.22484(8)
O6 O 0.64714(14) 0.24522(15) 0.16197(8)
O7 O 0.10225(16) 0.51034(17) 0.19743(8)
N1 N 0.20607(19) 0.4232(2) 0.20587(10)
N2 N 0.19860(16) 0.49461(17) 0.09264(9)
C1 C 0.2480(2) 0.2403(2) 0.01357(12)
H2 H 0.25270 0.33030 0.00160
H3? H 0.28300 0.19090 0.02600
C2 C 0.3212(2) 0.21227(19) 0.08284(11)
C3 C 0.36935(19) 0.33017(18) 0.12533(10)
C4 C 0.4373(2) 0.2835(2) 0.19430(11)
H4 H 0.37210 0.25610 0.22930
C5 C 0.5328(2) 0.1758(2) 0.18088(12)
H5 H 0.54800 0.12940 0.22580
C6 C 0.4974(2) 0.0830(2) 0.12331(13)
H6 H 0.57590 0.04240 0.10600
H7 H 0.44280 0.01710 0.14390
C7 C 0.2573(2) 0.4178(2) 0.14262(11)
C8 C 0.1059(2) 0.5475(2) 0.12872(11)
C9 C 0.0085(2) 0.6396(2) 0.10368(11)
C10 C 0.0650(2) 0.7115(2) 0.15092(12)
H8 H 0.05430 0.70100 0.20010
C11 C 0.1539(2) 0.7985(2) 0.12529(14)
H9 H 0.20340 0.84630 0.15710
C12 C 0.1693(2) 0.8144(2) 0.05278(15)
H10 H 0.22870 0.87380 0.03560
C13 C 0.0974(2) 0.7432(3) 0.00553(14)
H11? H 0.10830 0.75420 0.04360
C14 C 0.0089(2) 0.6553(2) 0.03076(12)
H12 H 0.03920 0.60650 0.00140
C15 C 0.1234(2) 0.1083(2) 0.08284(12)
C16 C 0.1461(2) 0.0218(2) 0.05032(14)
H13 H 0.22760 0.02220 0.02540
H14 H 0.07740 0.04100 0.01720
H15? H 0.14750 0.08490 0.08760
C17 C 0.0034(2) 0.1181(3) 0.12730(15)
H16 H 0.00860 0.05890 0.16650
H17? H 0.07080 0.09830 0.09830
H18 H 0.00460 0.20330 0.14570
C18 C 0.6508(2) 0.3502(2) 0.20988(14)
C19 C 0.7175(3) 0.3129(3) 0.27893(15)
H19 H 0.67240 0.24230 0.30030
H20 H 0.71690 0.38410 0.31140
H21 H 0.80550 0.28870 0.26900
C20 C 0.7151(3) 0.4612(3) 0.17393(18)
H22 H 0.80200 0.43820 0.16070
H23 H 0.71730 0.53250 0.20630
H24 H 0.66720 0.48410 0.13170
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
O1 C2 1.416 1_555 1_555
O2 C1 1.414 1_555 1_555
O3 C2 1.404 1_555 1_555
O4 H1 0.821 1_555 1_555
O5 C4 1.423 1_555 1_555
O6 C5 1.429 1_555 1_555
O7 N1 1.415 1_555 1_555
N1 C7 1.293 1_555 1_555
N2 C7 1.372 1_555 1_555
C1 H2 0.970 1_555 1_555
C2 C1 1.524 1_555 1_555
C3 O4 1.417 1_555 1_555
C4 C3 1.544 1_555 1_555
H4 C4 0.980 1_555 1_555
C5 C4 1.518 1_555 1_555
H5 C5 0.981 1_555 1_555
C6 O1 1.427 1_555 1_555
H6 C6 0.969 1_555 1_555
H7 C6 0.970 1_555 1_555
C7 C3 1.510 1_555 1_555
C8 O7 1.340 1_555 1_555
C9 C8 1.469 1_555 1_555
C10 C9 1.297 1_555 1_555
H8 C10 0.930 1_555 1_555
C11 C10 1.378 1_555 1_555
H9 C11 0.929 1_555 1_555
C12 C11 1.371 1_555 1_555
H10 C12 0.930 1_555 1_555
C13 C12 1.372 1_555 1_555
C14 C9 1.370 1_555 1_555
H12 C14 0.811 1_555 1_555
C15 O2 1.420 1_555 1_555
C16 C15 1.115 1_555 1_555
H13 C16 0.960 1_555 1_555
H14 C16 0.961 1_555 1_555
C17 C15 1.493 1_555 1_555
H16 C17 0.960 1_555 1_555
H18 C17 0.956 1_555 1_555
C18 O5 1.444 1_555 1_555
C19 C18 1.511 1_555 1_555
H19 C19 0.960 1_555 1_555
H20 C19 0.961 1_555 1_555
H21 C19 0.960 1_555 1_555
C20 C18 1.497 1_555 1_555
H22 C20 0.960 1_555 1_555
H23 C20 0.960 1_555 1_555
H24 C20 0.960 1_555 1_555
O3 C15 1.443 1_555 1_555
O6 C18 1.417 1_555 1_555
N2 C8 1.293 1_555 1_555
C2 C3 1.549 1_555 1_555
C5 C6 1.493 1_555 1_555
C13 C14 1.379 1_555 1_555
#END

data_CSD_CIF_ALEXOG
_audit_creation_date 2016-04-19
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD ALEXOG
_database_code_depnum_ccdc_archive 'CCDC 988230'
_chemical_formula_sum 'C35.48 H41.12 O12'
_chemical_formula_moiety
;
C35 H40 O12,0.08(C6 H14)
;
_journal_coden_Cambridge 644
_journal_volume 71
_journal_year 2016
_journal_page_first 87
_journal_name_full 'Z.Naturforsch.,B:Chem.Sci. '
loop_
_publ_author_name
"B.M.Mbaning"
"B.L.Ndjakou"
"F.M.Talontsi"
"Alain Meli Lannang"
"B.Dittrich"
"S.A.Ngouela"
"E.Tsamo"
"N.Sewald"
"H.Laatsch"
_chemical_name_systematic
;
4,5,8-triacetoxy-2-hydroxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.0^1,6^]d
odecane-7,12-diyl dibenzoate hexane solvate
;
_chemical_name_common
;
Salaterpene E1 hexane solvate
;
_cell_volume   3570.989
_exptl_crystal_colour 'colorless'
_exptl_crystal_density_diffrn 1.226
_exptl_special_details
;
Absolute configuration

;
_exptl_crystal_description 'block'
_diffrn_ambient_temperature 100
_diffrn_special_details
;
twin

;
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.0349
_refine_ls_wR_factor_gt 0.0349
_chemical_compound_source
;
Salacia longipes var. camerunensis
;
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 21'
_symmetry_Int_Tables_number 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,1/2+y,-z
_cell_length_a 15.8248(5)
_cell_length_b 28.2680(9)
_cell_length_c 7.9828(3)
_cell_angle_alpha 90
_cell_angle_beta 90.0129(19)
_cell_angle_gamma 90
_cell_formula_units_Z 4
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
O 0.68
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
O1 O 0.3511(2) 0.3757(3) 0.4663(4)
O2 O 0.32847(19) 0.3756(3) 0.1862(4)
O3 O 0.28782(19) 0.3470(3) -0.1541(4)
O4 O 0.2933(2) 0.2854(3) -0.4073(4)
H1 H 0.29660 0.31430 -0.41340
O5 O 0.5518(2) 0.2925(3) -0.0908(4)
O6 O 0.5965(3) 0.2204(3) -0.1626(7)
O7 O 0.46597(19) 0.3004(3) 0.2043(4)
O8 O 0.5249(2) 0.3731(3) 0.1836(4)
O9 O 0.14426(19) 0.2719(3) -0.2256(4)
O10 O 0.0835(2) 0.2122(3) -0.0834(4)
O11 O 0.16575(19) 0.3800(3) 0.2492(4)
O12 O 0.0374(2) 0.3491(3) 0.3046(4)
C1 C 0.3827(3) 0.4740(3) 0.4540(7)
H2 H 0.37370 0.46070 0.56180
C2 C 0.4009(4) 0.5213(3) 0.4368(7)
H3 H 0.40370 0.54070 0.53390
C3 C 0.4150(3) 0.5411(3) 0.2830(8)
H4 H 0.42620 0.57400 0.27420
C4 C 0.4131(3) 0.5134(3) 0.1404(7)
H5 H 0.42460 0.52700 0.03390
C5 C 0.3942(3) 0.4652(3) 0.1543(6)
H6 H 0.39270 0.44570 0.05720
C6 C 0.3776(3) 0.4459(3) 0.3101(6)
C7 C 0.3524(3) 0.3957(3) 0.3330(6)
C8 C 0.2869(3) 0.3299(3) 0.1944(5)
H7 H 0.29500 0.31750 0.31050
C9 C 0.1903(3) 0.3367(3) 0.1677(5)
H8 H 0.16110 0.31020 0.22730
C10 C 0.1604(3) 0.3356(3) -0.0169(5)
H9 H 0.09760 0.33890 -0.02470
C11 C 0.2054(3) 0.3700(3) -0.1374(5)
C12 C 0.1889(3) 0.2871(3) -0.0761(5)
H10 H 0.18230 0.26330 0.01550
C13 C 0.2837(3) 0.2979(3) -0.1068(5)
C14 C 0.3279(3) 0.2701(3) -0.2512(6)
C15 C 0.4227(3) 0.2824(3) -0.2516(6)
H11 H 0.45160 0.26230 -0.33550
H12 H 0.42960 0.31570 -0.28650
C16 C 0.4649(3) 0.2755(3) -0.0826(6)
H13 H 0.46290 0.24150 -0.04750
C17 C 0.4218(3) 0.3068(3) 0.0451(5)
H14 H 0.42620 0.34060 0.00920
C18 C 0.3275(3) 0.2937(3) 0.0720(5)
C19 C 0.3201(3) 0.2451(3) 0.1548(6)
H15 H 0.33230 0.22040 0.07210
H16 H 0.26270 0.24080 0.19820
H17 H 0.36070 0.24280 0.24730
C20 C 0.0944(3) 0.2336(3) -0.2122(5)
C21 C 0.0569(3) 0.2197(3) -0.3746(6)
C22 C 0.0900(3) 0.2357(3) -0.5249(6)
H18 H 0.13520 0.25780 -0.52510
C23 C 0.0570(4) 0.2193(3) -0.6751(6)
H19 H 0.08020 0.22980 -0.77830
C24 C -0.0102(4) 0.1874(3) -0.6748(7)
H20 H -0.03210 0.17570 -0.77750
C25 C -0.0451(3) 0.1730(3) -0.5240(7)
H21 H -0.09260 0.15240 -0.52350
C26 C -0.0107(3) 0.1884(3) -0.3738(6)
H22 H -0.03340 0.17760 -0.27050
C27 C 0.1606(3) 0.3724(3) -0.3070(6)
H23 H 0.19220 0.39330 -0.38230
H24 H 0.10330 0.38480 -0.29160
H25 H 0.15750 0.34070 -0.35580
C28 C 0.2194(3) 0.4203(3) -0.0803(6)
H26 H 0.24260 0.42020 0.03350
H27 H 0.16550 0.43730 -0.08110
H28 H 0.25920 0.43590 -0.15620
C29 C 0.3155(3) 0.2165(3) -0.2474(6)
H29 H 0.25810 0.20920 -0.20910
H30 H 0.35650 0.20230 -0.17040
H31 H 0.32380 0.20360 -0.36010
C30 C 0.6114(3) 0.2607(3) -0.1324(7)
C31 C 0.6971(3) 0.2843(3) -0.1372(9)
H32 H 0.73570 0.26780 -0.06100
H33 H 0.69150 0.31740 -0.10230
H34 H 0.71960 0.28300 -0.25150
C32 C 0.5194(3) 0.3353(3) 0.2524(6)
C33 C 0.5698(3) 0.3199(3) 0.4002(6)
H35 H 0.62690 0.33320 0.39250
H36 H 0.57310 0.28530 0.40240
H37 H 0.54260 0.33120 0.50300
C34 C 0.0845(3) 0.3824(3) 0.3041(5)
C35 C 0.0634(3) 0.4319(3) 0.3546(6)
H38 H 0.04950 0.45050 0.25470
H39 H 0.11210 0.44610 0.41150
H40 H 0.01480 0.43150 0.43070
O13 O 0.8526(2) 0.4630(3) -0.3473(4)
O14 O 0.82757(19) 0.4642(3) -0.0664(4)
O15 O 0.78708(18) 0.4923(3) 0.2728(4)
O16 O 0.7943(2) 0.5524(3) 0.5259(4)
H41 H 0.80670 0.52440 0.53770
O17 O 1.0507(2) 0.5502(3) 0.2150(4)
O18 O 0.9640(2) 0.5394(3) -0.0869(4)
O19 O 1.0264(2) 0.4681(3) -0.0638(4)
O20 O 0.6451(2) 0.5678(3) 0.3435(4)
O21 O 0.5705(2) 0.6201(3) 0.1903(4)
O22 O 0.66561(19) 0.4597(3) -0.1331(4)
O23 O 0.5353(2) 0.4905(3) -0.1803(4)
C36 C 0.8897(3) 0.3655(3) -0.3270(7)
H42 H 0.88080 0.37850 -0.43520
C37 C 0.9123(3) 0.3179(3) -0.3097(7)
H43 H 0.92050 0.29870 -0.40600
C38 C 0.9226(3) 0.2991(3) -0.1505(7)
H44 H 0.93450 0.26640 -0.13760
C39 C 0.9158(3) 0.3275(3) -0.0112(6)
H45 H 0.92510 0.31440 0.09690
C40 C 0.8954(3) 0.3747(3) -0.0275(6)
H46 H 0.89170 0.39430 0.06900
C41 C 0.8804(3) 0.3936(3) -0.1856(6)
C42 C 0.8523(3) 0.4431(3) -0.2107(6)
C43 C 0.7862(3) 0.5095(3) -0.0770(5)
H47 H 0.79470 0.52190 -0.19310
C44 C 0.6902(3) 0.5029(3) -0.0495(6)
H48 H 0.66120 0.52950 -0.10920
C45 C 0.6588(3) 0.5037(3) 0.1327(5)
H49 H 0.59600 0.50050 0.13930
C46 C 0.7041(3) 0.4695(3) 0.2540(5)
C47 C 0.6886(3) 0.5524(3) 0.1960(5)
H50 H 0.68220 0.57650 0.10520
C48 C 0.7822(3) 0.5420(3) 0.2247(6)
C49 C 0.8273(3) 0.5689(3) 0.3699(6)
C50 C 0.9227(3) 0.5577(3) 0.3683(6)
H51 H 0.95150 0.57800 0.45170
H52 H 0.93110 0.52430 0.40240
C51 C 0.9627(3) 0.5653(3) 0.2003(6)
H53 H 0.95890 0.59920 0.16600
C52 C 0.9207(3) 0.5333(3) 0.0707(6)
H54 H 0.92570 0.49960 0.10740
C53 C 0.8272(3) 0.5459(3) 0.0487(5)
C54 C 0.8185(3) 0.5950(3) -0.0376(5)
H55 H 0.83590 0.61990 0.04060
H56 H 0.75950 0.60000 -0.07050
H57 H 0.85460 0.59590 -0.13730
C55 C 0.5899(3) 0.6036(3) 0.3254(6)
C56 C 0.5558(3) 0.6202(3) 0.4875(6)
C57 C 0.4932(3) 0.6549(3) 0.4877(7)
H58 H 0.47310 0.66770 0.38500
C58 C 0.4607(3) 0.6705(3) 0.6377(7)
H59 H 0.41830 0.69430 0.63800
C59 C 0.4886(3) 0.6522(3) 0.7872(7)
H60 H 0.46510 0.66290 0.88980
C60 C 0.5502(4) 0.6186(3) 0.7875(7)
H61 H 0.57000 0.60620 0.89100
C61 C 0.5839(4) 0.6023(3) 0.6401(6)
H62 H 0.62670 0.57880 0.64210
C62 C 0.6599(3) 0.4678(3) 0.4265(5)
H63 H 0.69300 0.44800 0.50330
H64 H 0.60320 0.45430 0.41360
H65 H 0.65540 0.49980 0.47200
C63 C 0.7176(3) 0.4191(3) 0.1968(6)
H66 H 0.74370 0.41920 0.08540
H67 H 0.66310 0.40280 0.19170
H68 H 0.75490 0.40280 0.27600
C64 C 0.8133(3) 0.6219(3) 0.3729(6)
H69 H 0.75320 0.62870 0.35580
H70 H 0.84640 0.63670 0.28330
H71 H 0.83130 0.63460 0.48140
C65 C 1.1119(3) 0.5768(3) 0.1424(7)
O24 O 1.0974(2) 0.6137(3) 0.0707(6)
C66 C 1.0193(3) 0.5052(3) -0.1338(6)
C67 C 1.0687(3) 0.5206(3) -0.2829(6)
H72 H 1.11050 0.49630 -0.31100
H73 H 1.09760 0.55040 -0.25790
H74 H 1.03040 0.52510 -0.37810
C68 C 0.5821(3) 0.4574(3) -0.1833(6)
C69 C 0.5600(3) 0.4085(3) -0.2357(6)
H75 H 0.54820 0.38930 -0.13630
H76 H 0.60750 0.39470 -0.29760
H77 H 0.50990 0.40930 -0.30780
C70 C 1.1970(3) 0.5542(4) 0.1599(10)
H78 H 1.23940 0.57340 0.10200
H79 H 1.19560 0.52240 0.11040
H80 H 1.21180 0.55180 0.27890
C71 C 0.755(3) 0.2327(9) 0.270(7)
H81 H 0.71790 0.23880 0.17330
H82 H 0.79330 0.25950 0.28530
H83 H 0.72000 0.22880 0.37050
C72 C 0.8034(19) 0.1893(7) 0.210(5)
H84 H 0.84400 0.19900 0.12210
H85 H 0.83630 0.17630 0.30490
C73 C 0.746(3) 0.1505(7) 0.140(3)
H86 H 0.69290 0.16490 0.10050
H87 H 0.77430 0.13580 0.04190
C74 C 0.726(3) 0.1120(9) 0.268(3)
H88 H 0.66430 0.11250 0.29150
H89 H 0.73940 0.08070 0.21890
C75 C 0.774(3) 0.1177(10) 0.432(3)
H90 H 0.83530 0.11760 0.40850
H91 H 0.76170 0.09020 0.50540
C76 C 0.751(4) 0.1631(12) 0.526(4)
H92 H 0.74490 0.19170 0.45790
H93 H 0.79070 0.16940 0.61830
H94 H 0.69640 0.15380 0.57170
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
O1 C7 1.205 1_555 1_555
O2 C7 1.356 1_555 1_555
O3 C11 1.463 1_555 1_555
O4 H1 0.820 1_555 1_555
O5 C16 1.458 1_555 1_555
O6 C30 1.188 1_555 1_555
O7 C17 1.462 1_555 1_555
O8 C32 1.205 1_555 1_555
O9 C12 1.452 1_555 1_555
O10 C20 1.205 1_555 1_555
O11 C9 1.440 1_555 1_555
O12 C34 1.201 1_555 1_555
C1 H2 0.950 1_555 1_555
C2 C1 1.375 1_555 1_555
H3 C2 0.951 1_555 1_555
C3 C2 1.368 1_555 1_555
H4 C3 0.949 1_555 1_555
C4 C3 1.382 1_555 1_555
H5 C4 0.951 1_555 1_555
C5 C4 1.399 1_555 1_555
H6 C5 0.951 1_555 1_555
C6 C1 1.399 1_555 1_555
C7 C6 1.485 1_555 1_555
C8 O2 1.451 1_555 1_555
H7 C8 0.999 1_555 1_555
C9 C8 1.555 1_555 1_555
H8 C9 1.001 1_555 1_555
C10 C9 1.548 1_555 1_555
H9 C10 1.000 1_555 1_555
C11 C10 1.542 1_555 1_555
C12 C10 1.519 1_555 1_555
H10 C12 0.999 1_555 1_555
C13 O3 1.440 1_555 1_555
C14 O4 1.428 1_555 1_555
C15 C14 1.540 1_555 1_555
H11 C15 0.990 1_555 1_555
H12 C15 0.988 1_555 1_555
C16 C15 1.518 1_555 1_555
H13 C16 1.002 1_555 1_555
C17 C16 1.512 1_555 1_555
H14 C17 1.000 1_555 1_555
C18 C8 1.554 1_555 1_555
C19 C18 1.529 1_555 1_555
H15 C19 0.980 1_555 1_555
H16 C19 0.980 1_555 1_555
H17 C19 0.981 1_555 1_555
C20 O9 1.344 1_555 1_555
C21 C20 1.479 1_555 1_555
C22 C21 1.385 1_555 1_555
H18 C22 0.950 1_555 1_555
C23 C22 1.387 1_555 1_555
H19 C23 0.950 1_555 1_555
C24 C23 1.394 1_555 1_555
H20 C24 0.949 1_555 1_555
C25 C24 1.386 1_555 1_555
H21 C25 0.951 1_555 1_555
C26 C21 1.388 1_555 1_555
H22 C26 0.950 1_555 1_555
C27 C11 1.530 1_555 1_555
H23 C27 0.980 1_555 1_555
H24 C27 0.980 1_555 1_555
H25 C27 0.978 1_555 1_555
C28 C11 1.509 1_555 1_555
H26 C28 0.980 1_555 1_555
H27 C28 0.979 1_555 1_555
H28 C28 0.979 1_555 1_555
C29 C14 1.528 1_555 1_555
H29 C29 0.980 1_555 1_555
H30 C29 0.980 1_555 1_555
H31 C29 0.980 1_555 1_555
C30 O5 1.345 1_555 1_555
C31 C30 1.512 1_555 1_555
H32 C31 0.980 1_555 1_555
H33 C31 0.980 1_555 1_555
H34 C31 0.980 1_555 1_555
C32 O7 1.355 1_555 1_555
C33 C32 1.489 1_555 1_555
H35 C33 0.981 1_555 1_555
H36 C33 0.980 1_555 1_555
H37 C33 0.980 1_555 1_555
C34 O11 1.360 1_555 1_555
C35 C34 1.494 1_555 1_555
H38 C35 0.980 1_555 1_555
H39 C35 0.980 1_555 1_555
H40 C35 0.980 1_555 1_555
O13 C42 1.227 1_555 1_555
O14 C42 1.355 1_555 1_555
O15 C46 1.470 1_555 1_555
O16 H41 0.821 1_555 1_555
O17 C51 1.461 1_555 1_555
O18 C52 1.443 1_555 1_555
O19 C66 1.194 1_555 1_555
O20 C47 1.432 1_555 1_555
O21 C55 1.214 1_555 1_555
O22 C44 1.445 1_555 1_555
O23 C68 1.194 1_555 1_555
C36 H42 0.949 1_555 1_555
C37 C36 1.399 1_555 1_555
H43 C37 0.950 1_555 1_555
C38 C37 1.387 1_555 1_555
H44 C38 0.949 1_555 1_555
C39 C38 1.376 1_555 1_555
H45 C39 0.950 1_555 1_555
C40 C39 1.379 1_555 1_555
H46 C40 0.951 1_555 1_555
C41 C36 1.388 1_555 1_555
C42 C41 1.482 1_555 1_555
C43 O14 1.441 1_555 1_555
H47 C43 1.000 1_555 1_555
C44 C43 1.546 1_555 1_555
H48 C44 1.002 1_555 1_555
C45 C44 1.537 1_555 1_555
H49 C45 0.999 1_555 1_555
C46 C45 1.545 1_555 1_555
C47 C45 1.540 1_555 1_555
H50 C47 1.000 1_555 1_555
C48 O15 1.458 1_555 1_555
C49 O16 1.429 1_555 1_555
C50 C49 1.543 1_555 1_555
H51 C50 0.990 1_555 1_555
H52 C50 0.992 1_555 1_555
C51 C50 1.499 1_555 1_555
H53 C51 0.998 1_555 1_555
C52 C51 1.526 1_555 1_555
H54 C52 1.000 1_555 1_555
C53 C43 1.577 1_555 1_555
C54 C53 1.556 1_555 1_555
H55 C54 0.980 1_555 1_555
H56 C54 0.980 1_555 1_555
H57 C54 0.980 1_555 1_555
C55 O20 1.345 1_555 1_555
C56 C55 1.479 1_555 1_555
C57 C56 1.394 1_555 1_555
H58 C57 0.951 1_555 1_555
C58 C57 1.376 1_555 1_555
H59 C58 0.950 1_555 1_555
C59 C58 1.374 1_555 1_555
H60 C59 0.949 1_555 1_555
C60 C59 1.361 1_555 1_555
H61 C60 0.951 1_555 1_555
C61 C56 1.392 1_555 1_555
H62 C61 0.949 1_555 1_555
C62 C46 1.545 1_555 1_555
H63 C62 0.982 1_555 1_555
H64 C62 0.980 1_555 1_555
H65 C62 0.977 1_555 1_555
C63 C46 1.511 1_555 1_555
H66 C63 0.981 1_555 1_555
H67 C63 0.979 1_555 1_555
H68 C63 0.980 1_555 1_555
C64 C49 1.515 1_555 1_555
H69 C64 0.980 1_555 1_555
H70 C64 0.980 1_555 1_555
H71 C64 0.980 1_555 1_555
C65 O17 1.356 1_555 1_555
O24 C65 1.212 1_555 1_555
C66 O18 1.357 1_555 1_555
C67 C66 1.489 1_555 1_555
H72 C67 0.980 1_555 1_555
H73 C67 0.979 1_555 1_555
H74 C67 0.980 1_555 1_555
C68 O22 1.382 1_555 1_555
C69 C68 1.486 1_555 1_555
H75 C69 0.979 1_555 1_555
H76 C69 0.981 1_555 1_555
H77 C69 0.980 1_555 1_555
C70 C65 1.497 1_555 1_555
H78 C70 0.979 1_555 1_555
H79 C70 0.982 1_555 1_555
H80 C70 0.981 1_555 1_555
C71 H81 0.985 1_555 1_555
H82 C71 0.978 1_555 1_555
H83 C71 0.981 1_555 1_555
C72 C71 1.524 1_555 1_555
H84 C72 0.990 1_555 1_555
H85 C72 0.990 1_555 1_555
C73 C72 1.530 1_555 1_555
H86 C73 0.985 1_555 1_555
H87 C73 0.993 1_555 1_555
C74 C73 1.526 1_555 1_555
H88 C74 0.994 1_555 1_555
H89 C74 0.991 1_555 1_555
C75 C74 1.522 1_555 1_555
H90 C75 0.988 1_555 1_555
H91 C75 0.993 1_555 1_555
C76 C75 1.531 1_555 1_555
H92 C76 0.979 1_555 1_555
H93 C76 0.984 1_555 1_555
H94 C76 0.974 1_555 1_555
C5 C6 1.383 1_555 1_555
C12 C13 1.550 1_555 1_555
C13 C14 1.561 1_555 1_555
C13 C18 1.591 1_555 1_555
C17 C18 1.553 1_555 1_555
C25 C26 1.387 1_555 1_555
C40 C41 1.391 1_555 1_555
C47 C48 1.527 1_555 1_555
C48 C49 1.559 1_555 1_555
C48 C53 1.579 1_555 1_555
C52 C53 1.532 1_555 1_555
C60 C61 1.372 1_555 1_555
#END

data_CSD_CIF_ALODEK
_audit_creation_date 2004-02-17
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD ALODEK
_database_code_depnum_ccdc_archive 'CCDC 206831'
_chemical_formula_sum 'C29 H31 Mo1 N3 O3'
_chemical_formula_moiety
;
C25 H23 Mo1 N3 O2,C4 H8 O1
;
_journal_coden_Cambridge 1220
_journal_volume 9
_journal_year 2003
_journal_page_first 4132
_journal_name_full 'Chem.-Eur.J. '
loop_
_publ_author_name
"D.Morales"
"J.Perez"
"L.Riera"
"V.Riera"
"D.Miguel"
"M.E.G.Mosquera"
"S.Garcia-Granda"
_chemical_name_systematic
;
Dicarbonyl-(η³-2-methylallyl)-(p-tolylamido)-(1,10-phenanthroline-N,N')-mol
ybdenum tetrahydrofuran solvate
;
_cell_volume   5287.119
_exptl_crystal_colour 'red'
_exptl_crystal_density_diffrn 1.421
_exptl_crystal_description 'prism'
_diffrn_ambient_temperature 293
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.0319
_refine_ls_wR_factor_gt 0.0319
_symmetry_cell_setting orthorhombic
_symmetry_space_group_name_H-M 'P 21 21 21'
_symmetry_Int_Tables_number 19
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2+x,1/2-y,-z
3 -x,1/2+y,1/2-z
4 1/2-x,-y,1/2+z
_cell_length_a 12.1748(8)
_cell_length_b 17.3496(9)
_cell_length_c 25.0304(16)
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 8
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
Mo 1.47
N 0.68
O 0.68
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Mo1 Mo 0.257760(19) 0.13773(2) 0.004419(14)
N1 N 0.4071(3) 0.10719(19) 0.05412(15)
N2 N 0.2124(3) 0.0347(2) 0.05506(14)
N3 N 0.3213(3) 0.0471(2) -0.04213(15)
H1 H 0.342(5) -0.002(3) -0.026(3)
C1 C 0.3137(4) 0.2125(3) -0.04771(19)
O1 O 0.3444(3) 0.25666(19) -0.07949(13)
C2 C 0.1275(3) 0.1492(3) -0.04105(17)
O2 O 0.0510(3) 0.1585(2) -0.06788(14)
C3 C 0.2835(4) 0.2592(2) 0.04458(17)
H2 H 0.35640 0.27030 0.05820
H3 H 0.24880 0.30290 0.02720
C4 C 0.2161(4) 0.2127(3) 0.07647(18)
C5 C 0.1137(3) 0.1931(3) 0.05408(19)
H4 H 0.07310 0.23440 0.03700
H5 H 0.06800 0.15810 0.07450
C6 C 0.2502(4) 0.1872(3) 0.13144(18)
H6 H 0.32870 0.19010 0.13450
H7 H 0.22670 0.13510 0.13720
H8 H 0.21690 0.22020 0.15760
C7 C 0.5036(3) 0.1433(3) 0.05301(16)
H9 H 0.51250 0.18470 0.02980
C8 C 0.5920(3) 0.1216(3) 0.08521(19)
H10 H 0.65740 0.14920 0.08410
C9 C 0.5815(3) 0.0592(3) 0.11847(19)
H11 H 0.64020 0.04360 0.13970
C10 C 0.4818(3) 0.0190(3) 0.12020(17)
C11 C 0.4635(3) -0.0473(3) 0.15389(18)
H12 H 0.51910 -0.06440 0.17640
C12 C 0.3671(4) -0.0844(3) 0.15297(18)
H13 H 0.35690 -0.12650 0.17540
C13 C 0.2793(3) -0.0613(3) 0.11860(16)
C14 C 0.1766(3) -0.0986(3) 0.11540(19)
H14 H 0.16340 -0.14220 0.13590
C15 C 0.0964(3) -0.0710(3) 0.08235(19)
H15 H 0.02950 -0.09640 0.07920
C16 C 0.1174(3) -0.0035(2) 0.05328(18)
H16 H 0.06190 0.01570 0.03150
C17 C 0.2936(3) 0.0056(2) 0.08651(16)
C18 C 0.3972(3) 0.0446(2) 0.08664(16)
C19 C 0.3237(3) 0.0286(3) -0.09534(17)
C20 C 0.2844(4) 0.0764(3) -0.13597(17)
H17 H 0.25470 0.12410 -0.12700
C21 C 0.2883(4) 0.0548(3) -0.18937(17)
H18 H 0.26050 0.08820 -0.21510
C22 C 0.3323(4) -0.0150(3) -0.20555(19)
C23 C 0.3720(4) -0.0635(3) -0.16559(19)
H19 H 0.40280 -0.11070 -0.17500
C24 C 0.3667(3) -0.0431(3) -0.11186(18)
H20 H 0.39220 -0.07750 -0.08620
C25 C 0.3379(5) -0.0374(4) -0.2639(2)
H21 H 0.26540 -0.04910 -0.27660
H22 H 0.38410 -0.08180 -0.26790
H23 H 0.36770 0.00460 -0.28420
Mo2 Mo 0.73248(2) 0.13714(2) 0.494661(13)
N4 N 0.7814(3) 0.0347(2) 0.44332(13)
N5 N 0.5843(3) 0.10623(19) 0.44401(14)
N6 N 0.6711(3) 0.0444(2) 0.53986(15)
H24 H 0.654(5) -0.001(3) 0.523(3)
C26 C 0.6759(4) 0.2123(3) 0.54660(19)
O3 O 0.6468(3) 0.25653(19) 0.57787(12)
C27 C 0.8602(4) 0.1494(3) 0.54129(17)
O4 O 0.9349(3) 0.1601(2) 0.56896(13)
C28 C 0.7047(4) 0.2594(3) 0.45497(16)
H25 H 0.63210 0.26970 0.44070
H26 H 0.73780 0.30320 0.47280
C29 C 0.7748(3) 0.2133(2) 0.42355(17)
C30 C 0.8762(4) 0.1944(3) 0.44695(18)
H27 H 0.91530 0.23590 0.46470
H28 H 0.92360 0.16010 0.42680
C31 C 0.7439(4) 0.1877(3) 0.36752(17)
H29 H 0.66530 0.18660 0.36420
H30 H 0.77290 0.13710 0.36100
H31 H 0.77390 0.22320 0.34200
C32 C 0.8755(4) -0.0025(3) 0.44500(18)
H32 H 0.93010 0.01640 0.46750
C33 C 0.8989(3) -0.0687(3) 0.41516(19)
H33 H 0.96630 -0.09340 0.41840
C34 C 0.8205(4) -0.0961(3) 0.3813(2)
H34 H 0.83450 -0.13940 0.36050
C35 C 0.7184(4) -0.0588(3) 0.37780(17)
C36 C 0.6324(4) -0.0826(3) 0.34276(19)
H35 H 0.64310 -0.12490 0.32060
C37 C 0.5346(4) -0.0441(3) 0.34129(18)
H36 H 0.48050 -0.06000 0.31750
C38 C 0.5136(3) 0.0200(3) 0.37555(17)
C39 C 0.4137(3) 0.0602(3) 0.37645(18)
H37 H 0.35660 0.04570 0.35390
C40 C 0.4007(4) 0.1210(3) 0.41082(19)
H38 H 0.33460 0.14790 0.41210
C41 C 0.4879(3) 0.1418(3) 0.44384(16)
H39 H 0.47790 0.18310 0.46710
C42 C 0.5973(3) 0.0448(2) 0.40987(16)
C43 C 0.7017(4) 0.0060(2) 0.41045(16)
C44 C 0.6711(3) 0.0229(3) 0.59292(17)
C45 C 0.7028(4) 0.0712(3) 0.63454(16)
H40 H 0.72610 0.12100 0.62680
C46 C 0.7005(4) 0.0466(3) 0.68736(17)
H41 H 0.72250 0.08050 0.71410
C47 C 0.6669(4) -0.0262(3) 0.70128(18)
C48 C 0.6348(4) -0.0759(3) 0.66007(18)
H42 H 0.61200 -0.12570 0.66830
C49 C 0.6367(3) -0.0522(3) 0.60752(18)
H43 H 0.61480 -0.08630 0.58100
C50 C 0.6643(5) -0.0524(4) 0.75951(19)
H44 H 0.71860 -0.02450 0.77950
H45 H 0.67990 -0.10660 0.76130
H46 H 0.59290 -0.04260 0.77430
O5 O 0.1148(3) 0.3074(2) 0.22775(15)
C51 C 0.1156(6) 0.2599(4) 0.2729(3)
H47 H 0.17580 0.27320 0.29650
H48 H 0.12200 0.20610 0.26290
C52 C 0.0059(5) 0.2757(5) 0.2994(3)
H49 H -0.01950 0.22940 0.31730
H50 H 0.01460 0.31580 0.32600
C53 C -0.0758(7) 0.2998(6) 0.2597(3)
H51 H -0.11660 0.34490 0.27110
H52 H -0.12620 0.25860 0.25050
C54 C 0.0031(5) 0.3176(8) 0.2151(3)
H53 H -0.01470 0.28500 0.18480
H54 H -0.00790 0.37070 0.20410
O6 O 0.4503(7) 0.2777(5) 0.2790(5)
C55 C 0.4155(8) 0.2033(5) 0.2636(3)
H55 H 0.36000 0.20580 0.23580
H56 H 0.38660 0.17470 0.29380
C56 C 0.5166(7) 0.1690(4) 0.2438(4)
H57 H 0.50180 0.13020 0.21690
H58 H 0.55890 0.14610 0.27250
C57 C 0.5784(7) 0.2411(6) 0.2189(3)
H59 H 0.65730 0.23790 0.22380
H60 H 0.56180 0.24760 0.18120
C58 C 0.5294(6) 0.3019(3) 0.2515(2)
H61 H 0.58500 0.32300 0.27510
H62 H 0.50400 0.34310 0.22840
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Mo1 N1 2.266 1_555 1_555
N1 C7 1.332 1_555 1_555
N2 Mo1 2.260 1_555 1_555
N3 Mo1 2.104 1_555 1_555
H1 N3 0.976 1_555 1_555
C1 Mo1 1.962 1_555 1_555
O1 C1 1.166 1_555 1_555
C2 Mo1 1.962 1_555 1_555
O2 C2 1.160 1_555 1_555
C3 Mo1 2.356 1_555 1_555
H2 C3 0.970 1_555 1_555
H3 C3 0.971 1_555 1_555
C4 Mo1 2.281 1_555 1_555
C5 Mo1 2.355 1_555 1_555
H4 C5 0.970 1_555 1_555
H5 C5 0.969 1_555 1_555
C6 C4 1.504 1_555 1_555
H6 C6 0.960 1_555 1_555
H7 C6 0.959 1_555 1_555
H8 C6 0.960 1_555 1_555
C7 H9 0.930 1_555 1_555
C8 C7 1.396 1_555 1_555
H10 C8 0.930 1_555 1_555
C9 C8 1.372 1_555 1_555
H11 C9 0.931 1_555 1_555
C10 C9 1.401 1_555 1_555
C11 C10 1.444 1_555 1_555
H12 C11 0.929 1_555 1_555
C12 C11 1.339 1_555 1_555
H13 C12 0.930 1_555 1_555
C13 C12 1.429 1_555 1_555
C14 C13 1.410 1_555 1_555
H14 C14 0.928 1_555 1_555
C15 C14 1.366 1_555 1_555
H15 C15 0.929 1_555 1_555
C16 N2 1.334 1_555 1_555
H16 C16 0.930 1_555 1_555
C17 N2 1.361 1_555 1_555
C18 N1 1.362 1_555 1_555
C19 N3 1.370 1_555 1_555
C20 C19 1.397 1_555 1_555
H17 C20 0.931 1_555 1_555
C21 C20 1.389 1_555 1_555
H18 C21 0.930 1_555 1_555
C22 C21 1.385 1_555 1_555
C23 C22 1.394 1_555 1_555
H19 C23 0.931 1_555 1_555
C24 C19 1.412 1_555 1_555
H20 C24 0.930 1_555 1_555
C25 C22 1.513 1_555 1_555
H21 C25 0.960 1_555 1_555
H22 C25 0.959 1_555 1_555
H23 C25 0.960 1_555 1_555
Mo2 N4 2.273 1_555 1_555
N4 C32 1.316 1_555 1_555
N5 Mo2 2.269 1_555 1_555
N6 Mo2 2.104 1_555 1_555
H24 N6 0.918 1_555 1_555
C26 Mo2 1.966 1_555 1_555
O3 C26 1.152 1_555 1_555
C27 Mo2 1.956 1_555 1_555
O4 C27 1.158 1_555 1_555
C28 Mo2 2.367 1_555 1_555
H25 C28 0.970 1_555 1_555
H26 C28 0.969 1_555 1_555
C29 Mo2 2.276 1_555 1_555
C30 Mo2 2.340 1_555 1_555
H27 C30 0.971 1_555 1_555
H28 C30 0.970 1_555 1_555
C31 C29 1.518 1_555 1_555
H29 C31 0.961 1_555 1_555
H30 C31 0.960 1_555 1_555
H31 C31 0.960 1_555 1_555
C32 H32 0.931 1_555 1_555
C33 C32 1.399 1_555 1_555
H33 C33 0.929 1_555 1_555
C34 C33 1.362 1_555 1_555
H34 C34 0.930 1_555 1_555
C35 C34 1.404 1_555 1_555
C36 C35 1.427 1_555 1_555
H35 C36 0.929 1_555 1_555
C37 C36 1.366 1_555 1_555
H36 C37 0.930 1_555 1_555
C38 C37 1.427 1_555 1_555
C39 C38 1.402 1_555 1_555
H37 C39 0.930 1_555 1_555
C40 C39 1.370 1_555 1_555
H38 C40 0.931 1_555 1_555
C41 N5 1.326 1_555 1_555
H39 C41 0.931 1_555 1_555
C42 N5 1.375 1_555 1_555
C43 N4 1.366 1_555 1_555
C44 N6 1.380 1_555 1_555
C45 C44 1.392 1_555 1_555
H40 C45 0.930 1_555 1_555
C46 C45 1.390 1_555 1_555
H41 C46 0.930 1_555 1_555
C47 C46 1.373 1_555 1_555
C48 C47 1.400 1_555 1_555
H42 C48 0.931 1_555 1_555
C49 C44 1.417 1_555 1_555
H43 C49 0.928 1_555 1_555
C50 C47 1.527 1_555 1_555
H44 C50 0.960 1_555 1_555
H45 C50 0.960 1_555 1_555
H46 C50 0.960 1_555 1_555
O5 C51 1.399 1_555 1_555
C51 H47 0.969 1_555 1_555
H48 C51 0.970 1_555 1_555
C52 C51 1.516 1_555 1_555
H49 C52 0.970 1_555 1_555
H50 C52 0.969 1_555 1_555
C53 C52 1.467 1_555 1_555
H51 C53 0.970 1_555 1_555
H52 C53 0.970 1_555 1_555
C54 O5 1.407 1_555 1_555
H53 C54 0.971 1_555 1_555
H54 C54 0.971 1_555 1_555
O6 C55 1.412 1_555 1_555
C55 H55 0.971 1_555 1_555
H56 C55 0.970 1_555 1_555
C56 C55 1.454 1_555 1_555
H57 C56 0.969 1_555 1_555
H58 C56 0.969 1_555 1_555
C57 C56 1.587 1_555 1_555
H59 C57 0.970 1_555 1_555
H60 C57 0.972 1_555 1_555
C58 O6 1.256 1_555 1_555
H61 C58 0.970 1_555 1_555
H62 C58 0.970 1_555 1_555
C3 C4 1.400 1_555 1_555
C4 C5 1.409 1_555 1_555
C10 C18 1.401 1_555 1_555
C13 C17 1.422 1_555 1_555
C15 C16 1.402 1_555 1_555
C17 C18 1.431 1_555 1_555
C23 C24 1.392 1_555 1_555
C28 C29 1.409 1_555 1_555
C29 C30 1.405 1_555 1_555
C35 C43 1.405 1_555 1_555
C38 C42 1.401 1_555 1_555
C40 C41 1.393 1_555 1_555
C42 C43 1.438 1_555 1_555
C48 C49 1.378 1_555 1_555
C53 C54 1.505 1_555 1_555
C57 C58 1.461 1_555 1_555
#END

data_CSD_CIF_ALOJER
_audit_creation_date 2011-05-03
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD ALOJER
_database_code_depnum_ccdc_archive 'CCDC 797196'
_chemical_formula_sum 'C68 H57 Br1 Cu3 F6 N8 O9 S2'
_chemical_formula_moiety
;
C57 H39 Br1 Cu3 N6 O3 2+,2(C1 F3 O3 S1 1-),2(C2 H3 N1),C5 H12
;
_journal_coden_Cambridge 179
_journal_volume 50
_journal_year 2011
_journal_page_first 1668
_journal_name_full 'Angew.Chem.,Int.Ed. '
loop_
_publ_author_name
"E.Y.Tsui"
"M.W.Day"
"T.Agapie"
_chemical_name_systematic
;
(μ₃-Bromo)-(μ₃-1,3,5-tris(2-(bis(pyridin-2-yl)oxidomethyl)phenyl)benzene
)-tri-copper(ii) bis(trifluoromethanesulfonate) acetonitrile n-pentane 
;
_cell_volume   6626.374
_exptl_crystal_colour 'emerald green'
_exptl_crystal_density_diffrn 1.583
_exptl_crystal_description 'block'
_diffrn_ambient_temperature 100
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.0408
_refine_ls_wR_factor_gt 0.0408
_symmetry_cell_setting orthorhombic
_symmetry_space_group_name_H-M 'P 21 21 21'
_symmetry_Int_Tables_number 19
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2-x,-y,1/2+z
3 1/2+x,1/2-y,-z
4 -x,1/2+y,1/2-z
_cell_length_a 16.2366(5)
_cell_length_b 17.5618(5)
_cell_length_c 23.2387(7)
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
Br 1.21
Cu 1.32
F 0.64
N 0.68
O 0.68
S 1.02
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Br1 Br 0.239621(19) -0.044888(17) 0.216166(13)
Cu1 Cu 0.19525(2) 0.11058(2) 0.215059(16)
Cu2 Cu 0.35838(2) 0.04161(2) 0.281431(15)
Cu3 Cu 0.17043(2) -0.00417(2) 0.326106(15)
O1 O 0.30062(11) 0.12987(10) 0.24894(8)
O2 O 0.28365(11) 0.02675(10) 0.34382(7)
O3 O 0.13792(11) 0.08793(10) 0.28805(8)
N1 N 0.23083(15) 0.19343(13) 0.16152(9)
N2 N 0.42573(14) 0.05244(13) 0.21173(10)
N3 N 0.44068(15) 0.00853(14) 0.33844(10)
N4 N 0.21063(15) -0.10359(13) 0.35535(10)
N5 N 0.05468(15) -0.00514(14) 0.3507(1)
N6 N 0.08647(15) 0.08389(13) 0.1828(1)
C1 C 0.1840(2) 0.22909(17) 0.12238(12)
H1 H 0.13110 0.20890 0.11390
C2 C 0.2094(2) 0.29354(18) 0.09398(13)
H2 H 0.17550 0.31660 0.06560
C3 C 0.2855(2) 0.32421(18) 0.10762(13)
H3 H 0.30410 0.36930 0.08910
C4 C 0.3341(2) 0.28888(16) 0.14834(12)
H4 H 0.38610 0.30970 0.15850
C5 C 0.30595(18) 0.22199(16) 0.17444(12)
C6 C 0.35589(17) 0.17298(15) 0.21625(13)
C7 C 0.40836(18) 0.11629(17) 0.18155(12)
C8 C 0.43572(18) 0.12419(18) 0.12560(13)
H5 H 0.42530 0.16970 0.10480
C9 C 0.4783(2) 0.06518(18) 0.10047(13)
H6 H 0.49550 0.06910 0.06150
C10 C 0.4961(2) 0.00069(19) 0.13151(13)
H7 H 0.52630 -0.04010 0.11490
C11 C 0.46870(18) -0.00282(18) 0.18723(12)
H8 H 0.48110 -0.04690 0.20930
C12 C 0.41283(18) 0.22140(16) 0.25569(12)
C13 C 0.48983(19) 0.24313(16) 0.23392(12)
H9 H 0.50350 0.23030 0.19540
C14 C 0.5468(2) 0.28284(17) 0.26698(13)
H10 H 0.59870 0.29680 0.25130
C15 C 0.52667(19) 0.30172(17) 0.32295(14)
H11 H 0.56510 0.32810 0.34650
C16 C 0.45041(19) 0.28199(16) 0.34430(13)
H12 H 0.43700 0.29590 0.38270
C17 C 0.39191(18) 0.24225(16) 0.31180(12)
C18 C 0.52323(19) 0.01458(18) 0.33337(13)
H13 H 0.54600 0.03010 0.29760
C19 C 0.57578(19) -0.00108(19) 0.37877(13)
H14 H 0.63370 0.00330 0.37430
C20 C 0.5420(2) -0.02325(17) 0.43076(14)
H15 H 0.57690 -0.03560 0.46220
C21 C 0.45754(19) -0.02734(17) 0.43682(13)
H16 H 0.43360 -0.04100 0.47270
C22 C 0.40820(18) -0.01109(17) 0.38965(12)
C23 C 0.31394(18) -0.01821(15) 0.38930(11)
C24 C 0.28919(18) -0.09919(17) 0.37552(11)
C25 C 0.3383(2) -0.16390(17) 0.37794(12)
H17 H 0.39320 -0.16100 0.39180
C26 C 0.3055(2) -0.23333(18) 0.35971(13)
H18 H 0.33850 -0.27800 0.35990
C27 C 0.2255(2) -0.23654(17) 0.34156(12)
H19 H 0.20170 -0.28370 0.33040
C28 C 0.1799(2) -0.17067(17) 0.33971(12)
H20 H 0.12440 -0.17310 0.32680
C29 C 0.27635(17) 0.00788(17) 0.44758(11)
C30 C 0.26916(17) -0.04769(17) 0.49154(11)
H21 H 0.28770 -0.09820 0.48460
C31 C 0.23579(19) -0.02944(18) 0.54399(12)
H22 H 0.23110 -0.06750 0.57290
C32 C 0.2089(2) 0.0439(2) 0.55528(12)
H23 H 0.18710 0.05670 0.59200
C33 C 0.21425(19) 0.09827(18) 0.51205(12)
H24 H 0.19400 0.14820 0.51910
C34 C 0.24868(18) 0.08143(16) 0.45832(12)
C35 C 0.02259(19) -0.05057(18) 0.39183(12)
H25 H 0.05570 -0.09040 0.40690
C36 C -0.0557(2) -0.0417(2) 0.41269(13)
H26 H -0.07610 -0.07410 0.44210
C37 C -0.1040(2) 0.01538(18) 0.39016(13)
H27 H -0.15900 0.02240 0.40310
C38 C -0.07084(19) 0.06238(18) 0.34811(13)
H28 H -0.10320 0.10230 0.33230
C39 C 0.00775(18) 0.05154(16) 0.32932(12)
C40 C 0.05232(16) 0.10031(15) 0.28358(13)
C41 C 0.02611(18) 0.07481(15) 0.22284(13)
C42 C -0.04921(18) 0.04407(17) 0.20702(13)
H29 H -0.09090 0.03620 0.23510
C43 C -0.0633(2) 0.02509(17) 0.15079(13)
H30 H -0.11540 0.00540 0.13960
C44 C -0.0026(2) 0.03450(18) 0.11076(13)
H31 H -0.01170 0.02140 0.07160
C45 C 0.07258(19) 0.06362(17) 0.12859(12)
H32 H 0.11550 0.06920 0.10120
C46 C 0.03055(18) 0.18599(16) 0.29289(12)
C47 C -0.04567(18) 0.21245(17) 0.27340(12)
H33 H -0.08040 0.17900 0.25230
C48 C -0.07205(19) 0.28651(17) 0.28404(14)
H34 H -0.12550 0.30210 0.27240
C49 C -0.0210(2) 0.33673(18) 0.31127(13)
H35 H -0.03810 0.38760 0.31820
C50 C 0.0566(2) 0.31224(18) 0.32866(13)
H36 H 0.09320 0.34810 0.34550
C51 C 0.08241(19) 0.23732(17) 0.32239(12)
C52 C 0.16532(19) 0.21676(16) 0.34642(12)
C53 C 0.17079(19) 0.16749(16) 0.39380(12)
H37 H 0.12200 0.15080 0.41250
C54 C 0.2469(2) 0.14291(16) 0.41359(11)
C55 C 0.31751(19) 0.17153(16) 0.38827(12)
H38 H 0.36970 0.15730 0.40320
C56 C 0.31387(19) 0.22084(15) 0.34131(11)
C57 C 0.23724(19) 0.24390(16) 0.32187(12)
H39 H 0.23390 0.27920 0.29100
S1 S 0.28918(5) 0.56238(5) 0.26509(4)
C58 C 0.9306(2) 0.2302(2) 0.04051(14)
F1 F 0.29871(16) 0.44733(13) 0.33649(10)
F2 F 0.21411(12) 0.43013(10) 0.26642(9)
F3 F 0.34490(13) 0.42275(11) 0.25372(10)
O4 O 0.22482(15) 0.59178(13) 0.29898(12)
O5 O 0.37077(13) 0.58501(12) 0.27794(12)
O6 O 0.27172(16) 0.56227(14) 0.20315(11)
S2 S 1.02004(5) 0.23267(4) -0.00657(3)
C59 C 0.2867(2) 0.46101(19) 0.27868(17)
F4 F 0.87695(12) 0.28504(12) 0.02815(8)
F5 F 0.95327(12) 0.23886(12) 0.09582(8)
F6 F 0.89040(12) 0.16352(12) 0.03677(9)
O7 O 1.04872(14) 0.30988(12) 0.00077(9)
O8 O 0.98639(13) 0.21577(12) -0.06260(8)
O9 O 1.07298(13) 0.17431(11) 0.01747(8)
C60 C 0.7453(3) 0.2379(2) 0.3690(2)
H40 H 0.72340 0.28850 0.36010
H41 H 0.76780 0.21490 0.33400
H42 H 0.78910 0.24250 0.39790
C61 C 0.6759(3) 0.1874(2) 0.3927(2)
H43 H 0.63710 0.17470 0.36130
H44 H 0.69960 0.13930 0.40750
C62 C 0.63438(19) 0.22367(16) 0.43604(12)
H45 H 0.61500 0.27380 0.42200
H46 H 0.67260 0.23280 0.46850
C63 C 0.5681(3) 0.1826(3) 0.45542(19)
H47 H 0.58750 0.13230 0.46910
H48 H 0.52980 0.17380 0.42290
C64 C 0.5212(3) 0.2224(3) 0.50448(19)
H49 H 0.55820 0.22960 0.53740
H50 H 0.47430 0.19080 0.51620
H51 H 0.50120 0.27200 0.49120
N7 N 0.4010(3) 0.4016(3) 0.47402(18)
C65 C 0.3349(4) 0.3747(3) 0.4685(2)
C66 C 0.2550(3) 0.3440(3) 0.4625(2)
H52 H 0.23930 0.31790 0.49820
H53 H 0.25440 0.30760 0.43060
H54 H 0.21580 0.38520 0.45470
N8 N 0.22973(18) 0.52078(17) 0.51711(13)
C67 C 0.2606(2) 0.5515(2) 0.47972(17)
C68 C 0.3032(3) 0.5901(2) 0.43326(17)
H55 H 0.33410 0.63340 0.44880
H56 H 0.26300 0.60840 0.40500
H57 H 0.34130 0.55460 0.41460
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Br1 Cu1 2.824 1_555 1_555
Cu1 O1 1.914 1_555 1_555
Cu2 Br1 2.885 1_555 1_555
Cu3 Br1 2.881 1_555 1_555
O1 Cu2 1.963 1_555 1_555
O2 Cu2 1.909 1_555 1_555
O3 Cu1 1.975 1_555 1_555
N1 Cu1 2.000 1_555 1_555
N2 Cu2 1.964 1_555 1_555
N3 Cu2 1.969 1_555 1_555
N4 Cu3 1.984 1_555 1_555
N5 Cu3 1.964 1_555 1_555
N6 Cu1 1.975 1_555 1_555
C1 N1 1.341 1_555 1_555
H1 C1 0.950 1_555 1_555
C2 C1 1.374 1_555 1_555
H2 C2 0.950 1_555 1_555
C3 C2 1.385 1_555 1_555
H3 C3 0.951 1_555 1_555
C4 C3 1.380 1_555 1_555
H4 C4 0.950 1_555 1_555
C5 N1 1.353 1_555 1_555
C6 O1 1.398 1_555 1_555
C7 N2 1.352 1_555 1_555
C8 C7 1.381 1_555 1_555
H5 C8 0.949 1_555 1_555
C9 C8 1.376 1_555 1_555
H6 C9 0.950 1_555 1_555
C10 C9 1.374 1_555 1_555
H7 C10 0.950 1_555 1_555
C11 N2 1.324 1_555 1_555
H8 C11 0.950 1_555 1_555
C12 C6 1.555 1_555 1_555
C13 C12 1.402 1_555 1_555
H9 C13 0.949 1_555 1_555
C14 C13 1.390 1_555 1_555
H10 C14 0.950 1_555 1_555
C15 C14 1.381 1_555 1_555
H11 C15 0.951 1_555 1_555
C16 C15 1.378 1_555 1_555
H12 C16 0.950 1_555 1_555
C17 C12 1.396 1_555 1_555
C18 N3 1.350 1_555 1_555
H13 C18 0.950 1_555 1_555
C19 C18 1.384 1_555 1_555
H14 C19 0.949 1_555 1_555
C20 C19 1.383 1_555 1_555
H15 C20 0.950 1_555 1_555
C21 C20 1.380 1_555 1_555
H16 C21 0.951 1_555 1_555
C22 N3 1.347 1_555 1_555
C23 O2 1.408 1_555 1_555
C24 N4 1.361 1_555 1_555
C25 C24 1.389 1_555 1_555
H17 C25 0.949 1_555 1_555
C26 C25 1.396 1_555 1_555
H18 C26 0.950 1_555 1_555
C27 C26 1.367 1_555 1_555
H19 C27 0.950 1_555 1_555
C28 N4 1.330 1_555 1_555
H20 C28 0.951 1_555 1_555
C29 C23 1.555 1_555 1_555
C30 C29 1.418 1_555 1_555
H21 C30 0.951 1_555 1_555
C31 C30 1.372 1_555 1_555
H22 C31 0.951 1_555 1_555
C32 C31 1.385 1_555 1_555
H23 C32 0.951 1_555 1_555
C33 C32 1.389 1_555 1_555
H24 C33 0.951 1_555 1_555
C34 C29 1.390 1_555 1_555
C35 N5 1.350 1_555 1_555
H25 C35 0.949 1_555 1_555
C36 C35 1.369 1_555 1_555
H26 C36 0.949 1_555 1_555
C37 C36 1.376 1_555 1_555
H27 C37 0.950 1_555 1_555
C38 C37 1.388 1_555 1_555
H28 C38 0.950 1_555 1_555
C39 N5 1.348 1_555 1_555
C40 O3 1.411 1_555 1_555
C41 N6 1.361 1_555 1_555
C42 C41 1.386 1_555 1_555
H29 C42 0.950 1_555 1_555
C43 C42 1.368 1_555 1_555
H30 C43 0.950 1_555 1_555
C44 C43 1.365 1_555 1_555
H31 C44 0.950 1_555 1_555
C45 N6 1.328 1_555 1_555
H32 C45 0.949 1_555 1_555
C46 C40 1.561 1_555 1_555
C47 C46 1.397 1_555 1_555
H33 C47 0.951 1_555 1_555
C48 C47 1.391 1_555 1_555
H34 C48 0.949 1_555 1_555
C49 C48 1.366 1_555 1_555
H35 C49 0.949 1_555 1_555
C50 C49 1.391 1_555 1_555
H36 C50 0.950 1_555 1_555
C51 C46 1.411 1_555 1_555
C52 C51 1.501 1_555 1_555
C53 C52 1.403 1_555 1_555
H37 C53 0.950 1_555 1_555
C54 C34 1.499 1_555 1_555
C55 C54 1.383 1_555 1_555
H38 C55 0.949 1_555 1_555
C56 C17 1.489 1_555 1_555
C57 C52 1.384 1_555 1_555
H39 C57 0.950 1_555 1_555
S1 O4 1.407 1_555 1_555
C58 S2 1.819 1_555 1_555
F1 C59 1.379 1_555 1_555
F2 C59 1.328 1_555 1_555
F3 C59 1.296 1_555 1_555
O5 S1 1.415 1_555 1_555
O6 S1 1.467 1_555 1_555
S2 O7 1.444 1_555 1_555
C59 S1 1.808 1_555 1_555
F4 C58 1.330 1_555 1_555
F5 C58 1.346 1_555 1_555
F6 C58 1.343 1_555 1_555
O8 S2 1.443 1_555 1_555
O9 S2 1.450 1_555 1_555
C60 H40 0.979 1_555 1_555
H41 C60 0.979 1_555 1_555
H42 C60 0.981 1_555 1_555
C61 C60 1.536 1_555 1_555
H43 C61 0.989 1_555 1_555
H44 C61 0.990 1_555 1_555
C62 C61 1.369 1_555 1_555
H45 C62 0.990 1_555 1_555
H46 C62 0.990 1_555 1_555
C63 C62 1.372 1_555 1_555
H47 C63 0.990 1_555 1_555
H48 C63 0.991 1_555 1_555
C64 C63 1.539 1_555 1_555
H49 C64 0.981 1_555 1_555
H50 C64 0.981 1_555 1_555
H51 C64 0.980 1_555 1_555
N7 C65 1.180 1_555 1_555
C65 C66 1.412 1_555 1_555
C66 H52 0.982 1_555 1_555
H53 C66 0.979 1_555 1_555
H54 C66 0.981 1_555 1_555
N8 C67 1.139 1_555 1_555
C67 C68 1.450 1_555 1_555
C68 H55 0.980 1_555 1_555
H56 C68 0.980 1_555 1_555
H57 C68 0.979 1_555 1_555
Cu3 O2 1.961 1_555 1_555
Cu3 O3 1.918 1_555 1_555
C4 C5 1.399 1_555 1_555
C5 C6 1.530 1_555 1_555
C6 C7 1.539 1_555 1_555
C10 C11 1.371 1_555 1_555
C16 C17 1.400 1_555 1_555
C21 C22 1.387 1_555 1_555
C22 C23 1.536 1_555 1_555
C23 C24 1.512 1_555 1_555
C27 C28 1.374 1_555 1_555
C33 C34 1.400 1_555 1_555
C38 C39 1.362 1_555 1_555
C39 C40 1.545 1_555 1_555
C40 C41 1.541 1_555 1_555
C44 C45 1.387 1_555 1_555
C50 C51 1.389 1_555 1_555
C53 C54 1.387 1_555 1_555
C55 C56 1.394 1_555 1_555
C56 C57 1.384 1_555 1_555
#END

data_CSD_CIF_AREGUA
_audit_creation_date 2011-08-02
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD AREGUA
_database_code_depnum_ccdc_archive 'CCDC 794298 (not 750052 as published)'
_chemical_formula_sum 'C42 H42 Mo1 O4 Sn2'
_chemical_formula_moiety
;
2(C21 H21 Sn1 1+),Mo1 O4 2-
;
_journal_coden_Cambridge 29
_journal_volume 637
_journal_year 2011
_journal_page_first 348
_journal_name_full 'Z.Anorg.Allg.Chem. '
loop_
_publ_author_name
"M.Kondracka"
"K.Merzweiler"
_chemical_name_systematic
;
bis(Tri-p-toly-ltin) molybdate
;
_chemical_melting_point 568
_cell_volume  23750.525
_exptl_crystal_colour 'colorless'
_exptl_crystal_density_diffrn 1.584
_exptl_special_details
;
Absolute configuration
Due to program limitations, the compound has been represented ionically
;
_exptl_crystal_description 'block'
_diffrn_ambient_temperature 220
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.0369
_refine_ls_wR_factor_gt 0.0369
_symmetry_cell_setting rhombohedral
_symmetry_space_group_name_H-M 'R 3'
_symmetry_Int_Tables_number 146
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -y,x-y,z
3 -x+y,-x,z
4 2/3+x,1/3+y,1/3+z
5 2/3-y,1/3+x-y,1/3+z
6 2/3-x+y,1/3-x,1/3+z
7 1/3+x,2/3+y,2/3+z
8 1/3-y,2/3+x-y,2/3+z
9 1/3-x+y,2/3-x,2/3+z
_cell_length_a 27.692(2)
_cell_length_b 27.692(2)
_cell_length_c 35.763(3)
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_formula_units_Z 24
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
Mo 1.38
O 0.68
Sn 1.09
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C 0.4499(2) 0.6808(3) 0.23969(19)
C2 C 0.4027(3) 0.6281(3) 0.2388(2)
H1 H 0.38690 0.61220 0.21590
C3 C 0.3789(4) 0.5991(5) 0.2713(3)
H2 H 0.34860 0.56300 0.27000
C4 C 0.3997(3) 0.6232(5) 0.3058(3)
C5 C 0.3712(4) 0.5961(7) 0.3426(3)
H3 H 0.39200 0.62000 0.36300
H4 H 0.36970 0.56090 0.34530
H5 H 0.33400 0.59040 0.34280
C6 C 0.4474(3) 0.6762(4) 0.3072(2)
H6 H 0.46250 0.69280 0.33010
C7 C 0.4718(3) 0.7036(3) 0.2743(2)
H7 H 0.50400 0.73840 0.27540
C8 C 0.5117(3) 0.8041(3) 0.1723(2)
C9 C 0.4829(3) 0.8165(3) 0.1450(3)
H8 H 0.44860 0.78810 0.13660
C10 C 0.5037(4) 0.8690(4) 0.1305(3)
H9 H 0.48370 0.87480 0.11180
C11 C 0.5529(3) 0.9129(3) 0.1425(2)
C12 C 0.5756(4) 0.9721(3) 0.1263(3)
H10 H 0.61020 0.99730 0.13830
H11 H 0.54910 0.98420 0.13050
H12 H 0.58170 0.97150 0.09990
C13 C 0.5827(3) 0.9028(3) 0.1690(2)
H13 H 0.61640 0.93180 0.17770
C14 C 0.5629(3) 0.8505(3) 0.1824(2)
H14 H 0.58480 0.84490 0.19960
C15 C 0.5130(3) 0.6325(3) 0.1620(2)
H15 H 0.51630 0.62820 0.18750
C16 C 0.5218(4) 0.6000(4) 0.1372(3)
H16 H 0.53200 0.57500 0.14650
C17 C 0.5163(3) 0.6029(4) 0.0998(3)
C18 C 0.5242(5) 0.5651(4) 0.0720(4)
H17 H 0.51890 0.57410 0.04700
H18 H 0.49750 0.52680 0.07720
H19 H 0.56120 0.57080 0.07450
C19 C 0.5029(4) 0.6417(4) 0.0871(3)
H20 H 0.50000 0.64570 0.06150
C20 C 0.4935(4) 0.6750(4) 0.1116(2)
H21 H 0.48320 0.69990 0.10220
C21 C 0.6948(3) 0.7943(2) 0.12171(18)
C22 C 0.7295(3) 0.8324(3) 0.0952(2)
H22 H 0.76410 0.83590 0.09060
C23 C 0.7143(3) 0.8653(3) 0.0756(2)
H23 H 0.73870 0.89040 0.05800
C24 C 0.6633(3) 0.8618(3) 0.0814(2)
C25 C 0.6473(4) 0.9002(4) 0.0622(3)
H24 H 0.61050 0.89110 0.06990
H25 H 0.64800 0.89590 0.03560
H26 H 0.67330 0.93810 0.06900
C26 C 0.6273(3) 0.8228(3) 0.1073(2)
H27 H 0.59250 0.81930 0.11130
C27 C 0.6420(2) 0.7887(3) 0.1272(2)
H28 H 0.61700 0.76250 0.14410
C28 C 0.7953(3) 0.7884(3) 0.18505(19)
C29 C 0.8366(3) 0.7729(3) 0.1833(2)
H29 H 0.83160 0.74360 0.16790
C30 C 0.8845(3) 0.8012(4) 0.2044(3)
H30 H 0.91060 0.78950 0.20340
C31 C 0.8953(3) 0.8463(5) 0.2270(3)
C32 C 0.9484(4) 0.8761(6) 0.2491(3)
H31 H 0.94880 0.90580 0.26320
H32 H 0.97970 0.89110 0.23240
H33 H 0.95080 0.85030 0.26590
C33 C 0.8546(4) 0.8617(4) 0.2280(2)
H34 H 0.86060 0.89190 0.24260
C34 C 0.8056(3) 0.8333(3) 0.2079(2)
H35 H 0.77910 0.84440 0.20970
C35 C 0.6725(3) 0.6575(3) 0.1617(2)
C36 C 0.6534(3) 0.6352(3) 0.1968(2)
H36 H 0.66030 0.65910 0.21690
C37 C 0.6249(3) 0.5793(3) 0.2024(2)
H37 H 0.61230 0.56590 0.22640
C38 C 0.6139(3) 0.5419(3) 0.1740(2)
C39 C 0.5824(4) 0.4801(3) 0.1802(3)
H38 H 0.57910 0.46140 0.15690
H39 H 0.54590 0.46920 0.18960
H40 H 0.60210 0.47030 0.19790
C40 C 0.6315(3) 0.5634(3) 0.1389(2)
H41 H 0.62420 0.53910 0.11900
C41 C 0.6600(3) 0.6203(3) 0.1321(2)
H42 H 0.67060 0.63360 0.10780
C42 C 0.5688(3) 0.6940(3) 0.35480(18)
C43 C 0.5271(3) 0.6651(3) 0.38114(19)
H43 H 0.51400 0.62750 0.38560
C44 C 0.5052(3) 0.6932(3) 0.4007(2)
H44 H 0.47700 0.67350 0.41800
C45 C 0.5238(3) 0.7503(3) 0.3954(2)
C46 C 0.5003(5) 0.7800(5) 0.4177(3)
H45 H 0.51790 0.81830 0.41000
H46 H 0.50720 0.77810 0.44380
H47 H 0.46090 0.76250 0.41340
C47 C 0.5640(3) 0.7766(3) 0.3690(2)
H48 H 0.57660 0.81400 0.36420
C48 C 0.5872(3) 0.7500(3) 0.3488(2)
H49 H 0.61500 0.77000 0.33130
C49 C 0.5502(2) 0.5816(3) 0.29156(17)
C50 C 0.5530(3) 0.5328(2) 0.29486(19)
H50 H 0.57920 0.53200 0.31070
C51 C 0.5166(3) 0.4850(3) 0.2745(2)
H51 H 0.51910 0.45290 0.27700
C52 C 0.4778(3) 0.4848(3) 0.2511(2)
C53 C 0.4380(4) 0.4311(4) 0.2307(3)
H52 H 0.41320 0.43730 0.21530
H53 H 0.41680 0.40240 0.24860
H54 H 0.45900 0.41980 0.21530
C54 C 0.4749(3) 0.5329(3) 0.2470(2)
H55 H 0.44910 0.53350 0.23060
C55 C 0.5105(3) 0.5805(3) 0.2673(2)
H56 H 0.50760 0.61230 0.26460
C56 C 0.6929(3) 0.6914(2) 0.32570(19)
C57 C 0.7192(3) 0.6906(3) 0.3582(2)
H57 H 0.69810 0.67280 0.37930
C58 C 0.7766(3) 0.7159(3) 0.3599(2)
H58 H 0.79330 0.71430 0.38210
C59 C 0.8097(3) 0.7436(3) 0.3296(3)
C60 C 0.8729(3) 0.7702(4) 0.3317(4)
H59 H 0.88890 0.78690 0.30800
H60 H 0.88240 0.74220 0.33760
H61 H 0.88710 0.79840 0.35080
C61 C 0.7836(3) 0.7444(3) 0.2974(2)
H62 H 0.80490 0.76260 0.27650
C62 C 0.7256(3) 0.7184(3) 0.2953(2)
H63 H 0.70890 0.71930 0.27290
C63 C 0.7648(3) 0.9194(3) 0.3091(2)
C64 C 0.7855(4) 0.8841(4) 0.3068(3)
H64 H 0.76840 0.85250 0.29170
C65 C 0.8326(5) 0.8961(6) 0.3275(4)
H65 H 0.84570 0.87120 0.32570
C66 C 0.8607(5) 0.9407(6) 0.3497(4)
C67 C 0.9111(6) 0.9520(8) 0.3724(6)
H66 H 0.92410 0.98600 0.38620
H67 H 0.94010 0.95540 0.35600
H68 H 0.90130 0.92170 0.38960
C68 C 0.8399(6) 0.9768(5) 0.3516(4)
H69 H 0.85730 1.00800 0.36690
C69 C 0.7937(5) 0.9670(4) 0.3311(3)
H70 H 0.78150 0.99280 0.33200
C70 C 0.6341(3) 0.9124(3) 0.3065(2)
C71 C 0.5842(4) 0.8996(5) 0.2902(3)
H71 H 0.57660 0.88640 0.26570
C72 C 0.5451(5) 0.9064(6) 0.3107(4)
H72 H 0.51110 0.89660 0.29950
C73 C 0.5543(5) 0.9268(4) 0.3461(3)
C74 C 0.5097(6) 0.9330(6) 0.3666(4)
H73 H 0.52310 0.94840 0.39100
H74 H 0.47670 0.89720 0.36900
H75 H 0.50120 0.95750 0.35280
C75 C 0.6036(4) 0.9388(4) 0.3621(3)
H76 H 0.61100 0.95230 0.38640
C76 C 0.6427(4) 0.9318(3) 0.3435(3)
H77 H 0.67570 0.94010 0.35560
C77 C 0.7186(3) 0.9478(3) 0.2242(2)
C78 C 0.7356(4) 1.0032(3) 0.2216(3)
H78 H 0.73550 1.02230 0.24300
C79 C 0.7531(5) 1.0320(4) 0.1879(3)
H79 H 0.76430 1.06980 0.18740
C80 C 0.7542(3) 1.0070(4) 0.1564(3)
C81 C 0.7753(5) 1.0394(5) 0.1198(3)
H80 H 0.77240 1.01440 0.10020
H81 H 0.81360 1.06800 0.12270
H82 H 0.75320 1.05610 0.11350
C82 C 0.7379(4) 0.9506(4) 0.1584(3)
H83 H 0.73890 0.93200 0.13700
C83 C 0.7207(3) 0.9223(3) 0.1916(2)
H84 H 0.71010 0.88470 0.19210
C84 C 0.6733(3) 0.4464(2) 0.39407(19)
C85 C 0.7273(3) 0.4557(3) 0.3911(2)
H85 H 0.74370 0.46110 0.36760
C86 C 0.7572(3) 0.4569(3) 0.4225(3)
H86 H 0.79290 0.46220 0.41980
C87 C 0.7348(3) 0.4505(3) 0.4573(2)
C88 C 0.7688(4) 0.4518(4) 0.4914(3)
H87 H 0.74730 0.44620 0.51370
H88 H 0.80250 0.48720 0.49260
H89 H 0.77780 0.42260 0.48920
C89 C 0.6814(3) 0.4421(3) 0.4615(2)
H90 H 0.66590 0.43720 0.48520
C90 C 0.6511(3) 0.4411(3) 0.4304(2)
H91 H 0.61580 0.43680 0.43340
C91 C 0.5447(3) 0.3867(2) 0.33209(19)
C92 C 0.5013(3) 0.3882(3) 0.3494(2)
H92 H 0.50860 0.41280 0.36910
C93 C 0.4460(3) 0.3529(3) 0.3378(2)
H93 H 0.41710 0.35450 0.34980
C94 C 0.4342(3) 0.3159(3) 0.3086(2)
C95 C 0.3748(3) 0.2787(5) 0.2959(3)
H94 H 0.37410 0.25580 0.27550
H95 H 0.35940 0.30130 0.28790
H96 H 0.35300 0.25530 0.31630
C96 C 0.4775(3) 0.3144(3) 0.2920(2)
H97 H 0.47030 0.28930 0.27260
C97 C 0.5318(3) 0.3492(3) 0.3032(2)
H98 H 0.56040 0.34730 0.29090
C98 C 0.6792(3) 0.5044(2) 0.30476(19)
C99 C 0.7140(3) 0.5600(3) 0.3143(2)
H99 H 0.71480 0.57130 0.33890
C100 C 0.7473(3) 0.5987(3) 0.2878(3)
H100 H 0.77050 0.63550 0.29500
C101 C 0.7471(4) 0.5843(4) 0.2515(3)
C102 C 0.7837(5) 0.6289(4) 0.2229(3)
H101 H 0.77840 0.61210 0.19870
H102 H 0.82220 0.64520 0.23000
H103 H 0.77360 0.65730 0.22220
C103 C 0.7130(4) 0.5296(4) 0.2411(3)
H104 H 0.71230 0.51900 0.21630
C104 C 0.6795(3) 0.4900(3) 0.2678(2)
H105 H 0.65690 0.45300 0.26060
C105 C 0.5839(3) 0.3105(3) 0.18148(19)
C106 C 0.5569(3) 0.3371(3) 0.1961(2)
H106 H 0.57480 0.36480 0.21400
C107 C 0.5039(3) 0.3231(3) 0.1845(3)
H107 H 0.48670 0.34130 0.19520
C108 C 0.4761(3) 0.2833(4) 0.1578(3)
C109 C 0.4194(4) 0.2706(5) 0.1445(4)
H108 H 0.40610 0.24160 0.12600
H109 H 0.42200 0.30360 0.13370
H110 H 0.39400 0.25860 0.16520
C110 C 0.5025(3) 0.2569(4) 0.1429(3)
H111 H 0.48460 0.23000 0.12440
C111 C 0.5551(3) 0.2693(4) 0.1546(2)
H112 H 0.57150 0.25000 0.14440
O1 O 0.33330 0.66670 0.1023(2)
O2 O 0.4018(2) 0.6928(2) 0.16476(17)
O3 O 0.57061(16) 0.74960(18) 0.21530(14)
O4 O 0.67459(17) 0.75672(18) 0.20594(12)
O5 O 0.66318(19) 0.82613(18) 0.26079(15)
O6 O 0.61119(17) 0.70714(17) 0.27158(12)
O7 O 0.73427(19) 0.66224(18) 0.03944(12)
O8 O 0.75997(19) 0.73460(18) 0.10378(13)
O9 O 0.82453(19) 0.6864(2) 0.08628(17)
O10 O 0.8328(2) 0.77085(19) 0.03985(14)
O11 O 0.65503(18) 0.38546(18) 0.31889(14)
O12 O 0.66670 0.33330 0.2528(2)
C112 C 0.4993(3) 0.6715(3) 0.1499(2)
Sn1 Sn 0.483557(17) 0.720394(18) 0.187803(13)
Sn2 Sn 0.720483(17) 0.745331(17) 0.152829(12)
Sn3 Sn 0.603630(17) 0.652019(17) 0.324651(12)
Sn4 Sn 0.696402(19) 0.906750(18) 0.276192(14)
Sn5 Sn 0.629262(18) 0.445554(17) 0.345862(13)
Sn6 Sn 0.66670 0.33330 0.19603(2)
Mo1 Mo 0.33330 0.66670 0.14923(3)
Mo2 Mo 0.629380(19) 0.758888(19) 0.238271(16)
Mo3 Mo 0.78795(2) 0.71332(2) 0.067520(15)
Mo4 Mo 0.66670 0.33330 0.30293(3)
C1B C 0.2309(2) 0.5501(3) 0.23969(19)
C1A C 0.3192(2) 0.7691(3) 0.23969(19)
C2B C 0.2254(3) 0.5973(3) 0.2388(2)
C2A C 0.3719(3) 0.7746(3) 0.2388(2)
H1B H 0.22530 0.61310 0.21590
H1A H 0.38780 0.77470 0.21590
C3B C 0.2202(4) 0.6211(5) 0.2713(3)
C3A C 0.4009(4) 0.7798(5) 0.2713(3)
H2B H 0.21440 0.65140 0.27000
H2A H 0.43700 0.78560 0.27000
C4B C 0.2235(3) 0.6003(5) 0.3058(3)
C4A C 0.3768(3) 0.7765(5) 0.3058(3)
C5B C 0.2249(4) 0.6288(7) 0.3426(3)
C5A C 0.4039(4) 0.7751(7) 0.3426(3)
H3B H 0.22800 0.60800 0.36300
H3A H 0.38000 0.77200 0.36300
H4B H 0.19120 0.63030 0.34530
H4A H 0.43910 0.80880 0.34530
H5B H 0.25640 0.66600 0.34280
H5A H 0.40960 0.74360 0.34280
C6B C 0.2288(3) 0.5526(4) 0.3072(2)
C6A C 0.3238(3) 0.7712(4) 0.3072(2)
H6B H 0.23030 0.53750 0.33010
H6A H 0.30720 0.76970 0.33010
C7B C 0.2318(3) 0.5282(3) 0.2743(2)
C7A C 0.2964(3) 0.7682(3) 0.2743(2)
H7B H 0.23440 0.49600 0.27540
H7A H 0.26160 0.76560 0.27540
C8B C 0.2924(3) 0.4883(3) 0.1723(2)
C8A C 0.1959(3) 0.7076(3) 0.1723(2)
C9B C 0.3336(3) 0.5171(3) 0.1450(3)
C9A C 0.1835(3) 0.6664(3) 0.1450(3)
H8B H 0.33950 0.55140 0.13660
H8A H 0.21190 0.66050 0.13660
C10B C 0.3653(4) 0.4963(4) 0.1305(3)
C10A C 0.1310(4) 0.6347(4) 0.1305(3)
H9B H 0.39110 0.51630 0.11180
H9A H 0.12520 0.60890 0.11180
C11B C 0.3600(3) 0.4471(3) 0.1425(2)
C11A C 0.0871(3) 0.6400(3) 0.1425(2)
C12B C 0.3965(4) 0.4244(3) 0.1263(3)
C12A C 0.0279(4) 0.6035(3) 0.1263(3)
H10B H 0.38710 0.38980 0.13830
H10A H 0.00270 0.61290 0.13830
H11B H 0.43510 0.45090 0.13050
H11A H 0.01580 0.56490 0.13050
H12B H 0.38980 0.41830 0.09990
H12A H 0.02850 0.61020 0.09990
C13B C 0.3201(3) 0.4173(3) 0.1690(2)
C13A C 0.0972(3) 0.6799(3) 0.1690(2)
H13B H 0.31540 0.38360 0.17770
H13A H 0.06820 0.68460 0.17770
C14B C 0.2876(3) 0.4371(3) 0.1824(2)
C14A C 0.1495(3) 0.7124(3) 0.1824(2)
H14B H 0.26010 0.41520 0.19960
H14A H 0.15510 0.73990 0.19960
C15B C 0.1195(3) 0.4870(3) 0.1620(2)
C15A C 0.3675(3) 0.8805(3) 0.1620(2)
H15B H 0.11190 0.48370 0.18750
H15A H 0.37180 0.88810 0.18750
C16B C 0.0782(4) 0.4782(4) 0.1372(3)
C16A C 0.4000(4) 0.9218(4) 0.1372(3)
H16B H 0.04300 0.46800 0.14650
H16A H 0.42500 0.95700 0.14650
C17B C 0.0866(3) 0.4837(4) 0.0998(3)
C17A C 0.3971(3) 0.9134(4) 0.0998(3)
C18B C 0.0409(5) 0.4758(4) 0.0720(4)
C18A C 0.4349(5) 0.9591(4) 0.0720(4)
H17B H 0.05520 0.48110 0.04700
H17A H 0.42590 0.94480 0.04700
H18B H 0.02930 0.50250 0.07720
H18A H 0.47320 0.97070 0.07720
H19B H 0.00960 0.43880 0.07450
H19A H 0.42920 0.99040 0.07450
C19B C 0.1388(4) 0.4971(4) 0.0871(3)
C19A C 0.3583(4) 0.8612(4) 0.0871(3)
H20B H 0.14570 0.50000 0.06150
H20A H 0.35430 0.85430 0.06150
C20B C 0.1815(4) 0.5065(4) 0.1116(2)
C20A C 0.3250(4) 0.8185(4) 0.1116(2)
H21B H 0.21670 0.51680 0.10220
H21A H 0.30010 0.78330 0.10220
C105B C 0.7266(3) 0.4161(3) 0.18148(19)
C105A C 0.6895(3) 0.2734(3) 0.18148(19)
C106B C 0.7802(3) 0.4431(3) 0.1961(2)
C106A C 0.6629(3) 0.2198(3) 0.1961(2)
H106B H 0.79000 0.42520 0.21400
H106A H 0.63520 0.21000 0.21400
C107B C 0.8192(3) 0.4961(3) 0.1845(3)
C107A C 0.6769(3) 0.1808(3) 0.1845(3)
H107B H 0.85460 0.51330 0.19520
H107A H 0.65870 0.14540 0.19520
C108B C 0.8072(3) 0.5239(4) 0.1578(3)
C108A C 0.7167(3) 0.1928(4) 0.1578(3)
C109B C 0.8512(4) 0.5806(5) 0.1445(4)
C109A C 0.7294(4) 0.1488(5) 0.1445(4)
H108B H 0.83550 0.59390 0.12600
H108A H 0.75840 0.16450 0.12600
H109B H 0.88160 0.57800 0.13370
H109A H 0.69640 0.11840 0.13370
H110B H 0.86460 0.60600 0.16520
H110A H 0.74140 0.13540 0.16520
C110B C 0.7544(3) 0.4975(4) 0.1429(3)
C110A C 0.7431(3) 0.2456(4) 0.1429(3)
H111B H 0.74540 0.51540 0.12440
H111A H 0.77000 0.25460 0.12440
C111B C 0.7142(3) 0.4449(4) 0.1546(2)
C111A C 0.7307(3) 0.2858(4) 0.1546(2)
H112B H 0.67850 0.42850 0.14440
H112A H 0.75000 0.32150 0.14440
O2B O 0.2910(2) 0.5982(2) 0.16476(17)
O2A O 0.3072(2) 0.7090(2) 0.16476(17)
O11B O 0.73043(18) 0.34497(18) 0.31889(14)
O11A O 0.61454(18) 0.26957(18) 0.31889(14)
C112B C 0.1722(3) 0.5007(3) 0.1499(2)
C112A C 0.3285(3) 0.8278(3) 0.1499(2)
Sn1B Sn 0.236837(17) 0.516443(18) 0.187803(13)
Sn1A Sn 0.279606(17) 0.763163(18) 0.187803(13)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
C1 C2 1.390 1_555 1_555
C2 H1 0.929 1_555 1_555
C3 C2 1.379 1_555 1_555
H2 C3 0.931 1_555 1_555
C4 C3 1.384 1_555 1_555
C5 C4 1.525 1_555 1_555
H3 C5 0.960 1_555 1_555
H4 C5 0.960 1_555 1_555
H5 C5 0.961 1_555 1_555
C6 C4 1.401 1_555 1_555
H6 C6 0.930 1_555 1_555
C7 C1 1.384 1_555 1_555
H7 C7 0.931 1_555 1_555
C8 C9 1.407 1_555 1_555
C9 H8 0.929 1_555 1_555
C10 C9 1.370 1_555 1_555
H9 C10 0.932 1_555 1_555
C11 C10 1.365 1_555 1_555
C12 C11 1.545 1_555 1_555
H10 C12 0.959 1_555 1_555
H11 C12 0.959 1_555 1_555
H12 C12 0.961 1_555 1_555
C13 C11 1.374 1_555 1_555
H13 C13 0.929 1_555 1_555
C14 C8 1.404 1_555 1_555
H14 C14 0.930 1_555 1_555
C15 H15 0.930 1_555 1_555
C16 C15 1.369 1_555 1_555
H16 C16 0.930 1_555 1_555
C17 C16 1.353 1_555 1_555
C18 C17 1.537 1_555 1_555
H17 C18 0.959 1_555 1_555
H18 C18 0.960 1_555 1_555
H19 C18 0.960 1_555 1_555
C19 C17 1.377 1_555 1_555
H20 C19 0.930 1_555 1_555
C20 C19 1.388 1_555 1_555
H21 C20 0.931 1_555 1_555
C21 C22 1.386 1_555 1_555
C22 H22 0.928 1_555 1_555
C23 C22 1.372 1_555 1_555
H23 C23 0.931 1_555 1_555
C24 C23 1.382 1_555 1_555
C25 C24 1.507 1_555 1_555
H24 C25 0.960 1_555 1_555
H25 C25 0.960 1_555 1_555
H26 C25 0.961 1_555 1_555
C26 C24 1.393 1_555 1_555
H27 C26 0.930 1_555 1_555
C27 C21 1.405 1_555 1_555
H28 C27 0.932 1_555 1_555
C28 C29 1.410 1_555 1_555
C29 H29 0.932 1_555 1_555
C30 C29 1.380 1_555 1_555
H30 C30 0.929 1_555 1_555
C31 C30 1.389 1_555 1_555
C32 C31 1.501 1_555 1_555
H31 C32 0.960 1_555 1_555
H32 C32 0.959 1_555 1_555
H33 C32 0.961 1_555 1_555
C33 C31 1.391 1_555 1_555
H34 C33 0.928 1_555 1_555
C34 C28 1.393 1_555 1_555
H35 C34 0.929 1_555 1_555
C35 C36 1.382 1_555 1_555
C36 H36 0.930 1_555 1_555
C37 C36 1.356 1_555 1_555
H37 C37 0.931 1_555 1_555
C38 C37 1.372 1_555 1_555
C39 C38 1.499 1_555 1_555
H38 C39 0.961 1_555 1_555
H39 C39 0.960 1_555 1_555
H40 C39 0.959 1_555 1_555
C40 C38 1.370 1_555 1_555
H41 C40 0.930 1_555 1_555
C41 C35 1.395 1_555 1_555
H42 C41 0.932 1_555 1_555
C42 C43 1.392 1_555 1_555
C43 H43 0.929 1_555 1_555
C44 C43 1.391 1_555 1_555
H44 C44 0.930 1_555 1_555
C45 C44 1.410 1_555 1_555
C46 C45 1.507 1_555 1_555
H45 C46 0.960 1_555 1_555
H46 C46 0.959 1_555 1_555
H47 C46 0.959 1_555 1_555
C47 C45 1.360 1_555 1_555
H48 C47 0.929 1_555 1_555
C48 C42 1.386 1_555 1_555
H49 C48 0.930 1_555 1_555
C49 C50 1.397 1_555 1_555
C50 H50 0.929 1_555 1_555
C51 C50 1.401 1_555 1_555
H51 C51 0.930 1_555 1_555
C52 C51 1.360 1_555 1_555
C53 C52 1.523 1_555 1_555
H52 C53 0.960 1_555 1_555
H53 C53 0.959 1_555 1_555
H54 C53 0.960 1_555 1_555
C54 C52 1.382 1_555 1_555
H55 C54 0.931 1_555 1_555
C55 C49 1.389 1_555 1_555
H56 C55 0.928 1_555 1_555
C56 C57 1.378 1_555 1_555
C57 H57 0.930 1_555 1_555
C58 C57 1.381 1_555 1_555
H58 C58 0.931 1_555 1_555
C59 C58 1.378 1_555 1_555
C60 C59 1.524 1_555 1_555
H59 C60 0.961 1_555 1_555
H60 C60 0.959 1_555 1_555
H61 C60 0.961 1_555 1_555
C61 C59 1.366 1_555 1_555
H62 C61 0.929 1_555 1_555
C62 C56 1.373 1_555 1_555
H63 C62 0.932 1_555 1_555
C63 C64 1.361 1_555 1_555
C64 H64 0.931 1_555 1_555
C65 C64 1.388 1_555 1_555
H65 C65 0.928 1_555 1_555
C66 C65 1.342 1_555 1_555
C67 C66 1.506 1_555 1_555
H66 C67 0.960 1_555 1_555
H67 C67 0.960 1_555 1_555
H68 C67 0.964 1_555 1_555
C68 C66 1.383 1_555 1_555
H69 C68 0.928 1_555 1_555
C69 C63 1.394 1_555 1_555
H70 C69 0.931 1_555 1_555
C70 C71 1.373 1_555 1_555
C71 H71 0.932 1_555 1_555
C72 C71 1.396 1_555 1_555
H72 C72 0.930 1_555 1_555
C73 C72 1.358 1_555 1_555
C74 C73 1.518 1_555 1_555
H73 C74 0.961 1_555 1_555
H74 C74 0.959 1_555 1_555
H75 C74 0.959 1_555 1_555
C75 C73 1.359 1_555 1_555
H76 C75 0.928 1_555 1_555
C76 C70 1.403 1_555 1_555
H77 C76 0.930 1_555 1_555
C77 C78 1.364 1_555 1_555
C78 H78 0.931 1_555 1_555
C79 C78 1.392 1_555 1_555
H79 C79 0.931 1_555 1_555
C80 C79 1.331 1_555 1_555
C81 C80 1.528 1_555 1_555
H80 C81 0.960 1_555 1_555
H81 C81 0.961 1_555 1_555
H82 C81 0.960 1_555 1_555
C82 C80 1.394 1_555 1_555
H83 C82 0.931 1_555 1_555
C83 C77 1.379 1_555 1_555
H84 C83 0.930 1_555 1_555
C84 C85 1.389 1_555 1_555
C85 H85 0.931 1_555 1_555
C86 C85 1.386 1_555 1_555
H86 C86 0.929 1_555 1_555
C87 C86 1.362 1_555 1_555
C88 C87 1.530 1_555 1_555
H87 C88 0.960 1_555 1_555
H88 C88 0.959 1_555 1_555
H89 C88 0.961 1_555 1_555
C89 C87 1.385 1_555 1_555
H90 C89 0.929 1_555 1_555
C90 C84 1.413 1_555 1_555
H91 C90 0.930 1_555 1_555
C91 C92 1.371 1_555 1_555
C92 H92 0.929 1_555 1_555
C93 C92 1.406 1_555 1_555
H93 C93 0.928 1_555 1_555
C94 C93 1.383 1_555 1_555
C95 C94 1.510 1_555 1_555
H94 C95 0.960 1_555 1_555
H95 C95 0.960 1_555 1_555
H96 C95 0.962 1_555 1_555
C96 C94 1.357 1_555 1_555
H97 C96 0.930 1_555 1_555
C97 C91 1.379 1_555 1_555
H98 C97 0.930 1_555 1_555
C98 C99 1.390 1_555 1_555
C99 H99 0.930 1_555 1_555
C100 C99 1.382 1_555 1_555
H100 C100 0.929 1_555 1_555
C101 C100 1.357 1_555 1_555
C102 C101 1.532 1_555 1_555
H101 C102 0.959 1_555 1_555
H102 C102 0.961 1_555 1_555
H103 C102 0.958 1_555 1_555
C103 C101 1.376 1_555 1_555
H104 C103 0.931 1_555 1_555
C104 C98 1.382 1_555 1_555
H105 C104 0.931 1_555 1_555
C105 C106 1.388 1_555 1_555
C106 H106 0.929 1_555 1_555
C107 C106 1.381 1_555 1_555
H107 C107 0.931 1_555 1_555
C108 C107 1.368 1_555 1_555
C109 C108 1.504 1_555 1_555
H108 C109 0.960 1_555 1_555
H109 C109 0.961 1_555 1_555
H110 C109 0.959 1_555 1_555
C110 C108 1.374 1_555 1_555
H111 C110 0.932 1_555 1_555
C111 C105 1.397 1_555 1_555
H112 C111 0.931 1_555 1_555
O1 Mo1 1.678 1_555 1_555
O2 Mo1 1.749 1_555 1_555
O3 Mo2 1.724 1_555 1_555
O4 Mo2 1.727 1_555 1_555
O5 Mo2 1.803 1_555 1_555
O6 Mo2 1.733 1_555 1_555
O7 Mo3 1.765 1_555 1_555
O8 Mo3 1.757 1_555 1_555
O9 Mo3 1.669 1_555 1_555
O10 Mo3 1.755 1_555 1_555
O11 Mo4 1.727 1_555 1_555
O12 Mo4 1.793 1_555 1_555
C112 C15 1.381 1_555 1_555
Sn1 C1 2.120 1_555 1_555
Sn2 C21 2.133 1_555 1_555
Sn3 C42 2.137 1_555 1_555
Sn4 C63 2.105 1_555 1_555
Sn5 C84 2.105 1_555 1_555
Sn6 C105 2.116 1_555 1_555
Mo1 O2B 1.748 1_555 1_555
Mo4 O11B 1.725 1_555 1_555
C1B C2B 1.390 1_555 1_555
C1A C2A 1.390 1_555 1_555
C2B H1B 0.929 1_555 1_555
C2A H1A 0.929 1_555 1_555
C3B C2B 1.379 1_555 1_555
C3A C2A 1.379 1_555 1_555
H2B C3B 0.931 1_555 1_555
H2A C3A 0.931 1_555 1_555
C4B C3B 1.384 1_555 1_555
C4A C3A 1.384 1_555 1_555
C5B C4B 1.525 1_555 1_555
C5A C4A 1.525 1_555 1_555
H3B C5B 0.960 1_555 1_555
H3A C5A 0.960 1_555 1_555
H4B C5B 0.960 1_555 1_555
H4A C5A 0.960 1_555 1_555
H5B C5B 0.961 1_555 1_555
H5A C5A 0.961 1_555 1_555
C6B C4B 1.401 1_555 1_555
C6A C4A 1.401 1_555 1_555
H6B C6B 0.930 1_555 1_555
H6A C6A 0.930 1_555 1_555
C7B C1B 1.384 1_555 1_555
C7A C1A 1.384 1_555 1_555
H7B C7B 0.931 1_555 1_555
H7A C7A 0.931 1_555 1_555
C8B C9B 1.407 1_555 1_555
C8A C9A 1.407 1_555 1_555
C9B H8B 0.929 1_555 1_555
C9A H8A 0.929 1_555 1_555
C10B C9B 1.370 1_555 1_555
C10A C9A 1.370 1_555 1_555
H9B C10B 0.932 1_555 1_555
H9A C10A 0.932 1_555 1_555
C11B C10B 1.365 1_555 1_555
C11A C10A 1.365 1_555 1_555
C12B C11B 1.545 1_555 1_555
C12A C11A 1.545 1_555 1_555
H10B C12B 0.959 1_555 1_555
H10A C12A 0.959 1_555 1_555
H11B C12B 0.959 1_555 1_555
H11A C12A 0.959 1_555 1_555
H12B C12B 0.961 1_555 1_555
H12A C12A 0.961 1_555 1_555
C13B C11B 1.374 1_555 1_555
C13A C11A 1.374 1_555 1_555
H13B C13B 0.929 1_555 1_555
H13A C13A 0.929 1_555 1_555
C14B C8B 1.404 1_555 1_555
C14A C8A 1.404 1_555 1_555
H14B C14B 0.930 1_555 1_555
H14A C14A 0.930 1_555 1_555
C15B H15B 0.930 1_555 1_555
C15A H15A 0.930 1_555 1_555
C16B C15B 1.369 1_555 1_555
C16A C15A 1.369 1_555 1_555
H16B C16B 0.930 1_555 1_555
H16A C16A 0.930 1_555 1_555
C17B C16B 1.353 1_555 1_555
C17A C16A 1.353 1_555 1_555
C18B C17B 1.537 1_555 1_555
C18A C17A 1.537 1_555 1_555
H17B C18B 0.959 1_555 1_555
H17A C18A 0.959 1_555 1_555
H18B C18B 0.960 1_555 1_555
H18A C18A 0.960 1_555 1_555
H19B C18B 0.960 1_555 1_555
H19A C18A 0.960 1_555 1_555
C19B C17B 1.377 1_555 1_555
C19A C17A 1.377 1_555 1_555
H20B C19B 0.930 1_555 1_555
H20A C19A 0.930 1_555 1_555
C20B C19B 1.388 1_555 1_555
C20A C19A 1.388 1_555 1_555
H21B C20B 0.931 1_555 1_555
H21A C20A 0.931 1_555 1_555
C105B Sn6 2.116 1_555 1_555
C105A Sn6 2.114 1_555 1_555
C106B C105B 1.388 1_555 1_555
C106A C105A 1.388 1_555 1_555
H106B C106B 0.929 1_555 1_555
H106A C106A 0.929 1_555 1_555
C107B C106B 1.381 1_555 1_555
C107A C106A 1.381 1_555 1_555
H107B C107B 0.931 1_555 1_555
H107A C107A 0.931 1_555 1_555
C108B C107B 1.368 1_555 1_555
C108A C107A 1.368 1_555 1_555
C109B C108B 1.504 1_555 1_555
C109A C108A 1.504 1_555 1_555
H108B C109B 0.960 1_555 1_555
H108A C109A 0.960 1_555 1_555
H109B C109B 0.961 1_555 1_555
H109A C109A 0.961 1_555 1_555
H110B C109B 0.959 1_555 1_555
H110A C109A 0.959 1_555 1_555
C110B C108B 1.374 1_555 1_555
C110A C108A 1.374 1_555 1_555
H111B C110B 0.932 1_555 1_555
H111A C110A 0.932 1_555 1_555
C111B C105B 1.397 1_555 1_555
C111A C105A 1.397 1_555 1_555
H112B C111B 0.931 1_555 1_555
H112A C111A 0.931 1_555 1_555
O2A Mo1 1.746 1_555 1_555
O11A Mo4 1.726 1_555 1_555
C112B C15B 1.381 1_555 1_555
C112A C15A 1.381 1_555 1_555
Sn1B C1B 2.120 1_555 1_555
Sn1A C1A 2.120 1_555 1_555
C6 C7 1.380 1_555 1_555
C8 Sn1 2.117 1_555 1_555
C13 C14 1.354 1_555 1_555
C20 C112 1.388 1_555 1_555
C26 C27 1.396 1_555 1_555
C28 Sn2 2.138 1_555 1_555
C33 C34 1.382 1_555 1_555
C35 Sn2 2.133 1_555 1_555
C40 C41 1.386 1_555 1_555
C47 C48 1.397 1_555 1_555
C49 Sn3 2.123 1_555 1_555
C54 C55 1.392 1_555 1_555
C56 Sn3 2.146 1_555 1_555
C61 C62 1.395 1_555 1_555
C68 C69 1.379 1_555 1_555
C70 Sn4 2.109 1_555 1_555
C75 C76 1.365 1_555 1_555
C77 Sn4 2.104 1_555 1_555
C82 C83 1.370 1_555 1_555
C89 C90 1.385 1_555 1_555
C91 Sn5 2.137 1_555 1_555
C96 C97 1.379 1_555 1_555
C98 Sn5 2.115 1_555 1_555
C103 C104 1.399 1_555 1_555
C110 C111 1.384 1_555 1_555
C112 Sn1 2.110 1_555 1_555
C6B C7B 1.380 1_555 1_555
C6A C7A 1.380 1_555 1_555
C8B Sn1B 2.117 1_555 1_555
C8A Sn1A 2.117 1_555 1_555
C13B C14B 1.354 1_555 1_555
C13A C14A 1.354 1_555 1_555
C20B C112B 1.388 1_555 1_555
C20A C112A 1.388 1_555 1_555
C110B C111B 1.384 1_555 1_555
C110A C111A 1.384 1_555 1_555
C112B Sn1B 2.110 1_555 1_555
C112A Sn1A 2.110 1_555 1_555
#END

data_CSD_CIF_AVADOQ
_audit_creation_date 2004-07-20
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD AVADOQ
_database_code_depnum_ccdc_archive 'CCDC 226918'
_chemical_formula_sum 'C38 H80 As8 Cr1 K3 N6 O12'
_chemical_formula_moiety
;
K1 1+,2(C18 H36 K1 N2 O6 1+),C2 H8 N2,As8 Cr1 3-
;
_journal_coden_Cambridge 4
_journal_volume 125
_journal_year 2003
_journal_page_first 7367
_journal_name_full 'J.Am.Chem.Soc. '
loop_
_publ_author_name
"B.Kesanli"
"J.Fettinger"
"B.Eichhorn"
_chemical_name_systematic
;
Potassium 
bis((4,7,13,16,21,24-hexaoxa-1,10-diazabicyclo(8.8.8)hexacosane)-potassium) 
ethylenediamine octa-arsenic-chromium
;
_chemical_name_common
;
Potassium bis((2,2,2-Cryptand)-potassium) ethylenediamine 
octa-arsenic-chromium
;
_cell_volume   6252.929
_exptl_crystal_colour 'black'
_exptl_crystal_density_diffrn 1.68
_exptl_special_details
;
air- and moisture-sensitive

;
_exptl_crystal_description 'Block'
_diffrn_ambient_temperature 193
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.0402
_refine_ls_wR_factor_gt 0.0402
_symmetry_cell_setting tetragonal
_symmetry_space_group_name_H-M 'P 4/n c c'
_symmetry_Int_Tables_number 130
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2-y,x,z
3 y,1/2-x,z
4 1/2+y,1/2+x,1/2-z
5 1/2-x,1/2-y,z
6 -x,1/2+y,1/2-z
7 1/2+x,-y,1/2-z
8 -y,-x,1/2-z
9 -x,-y,-z
10 -1/2+y,-x,-z
11 -y,-1/2+x,-z
12 -1/2-y,-1/2-x,-1/2+z
13 -1/2+x,-1/2+y,-z
14 x,-1/2-y,-1/2+z
15 -1/2-x,y,-1/2+z
16 y,x,-1/2+z
_cell_length_a 20.5782(11)
_cell_length_b 20.5782(11)
_cell_length_c 14.7662(16)
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
As 1.21
Cr 1.35
K 1.93
N 0.68
O 0.68
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
As1 As 0.34882(2) 0.18661(2) 0.84011(3)
As2 As 0.36392(2) 0.27489(2) 0.94614(3)
Cr1 Cr 0.25000 0.25000 0.89286(8)
K1 K 0.25000 0.25000 0.64330(14)
K2 K 0.55757(5) 0.44243(5) 0.75000
N1 N 0.4841(2) 0.3672(2) 0.6092(3)
O1 O 0.59864(17) 0.37781(18) 0.9154(2)
C1 C 0.5272(3) 0.3434(3) 0.5377(4)
H1 H 0.50090 0.33240 0.48380
H2 H 0.54870 0.30310 0.55880
O2 O 0.52018(18) 0.31698(15) 0.7847(2)
C2 C 0.6081(3) 0.4215(3) 0.9890(3)
H3 H 0.62410 0.39740 1.04250
H4 H 0.56620 0.44230 1.00520
C3 C 0.5523(3) 0.3284(3) 0.9372(4)
H5 H 0.50960 0.34850 0.95040
H6 H 0.56660 0.30450 0.99180
O3 O 0.44268(15) 0.49706(17) 0.6741(2)
C4 C 0.5459(3) 0.2825(3) 0.8595(4)
H7 H 0.58890 0.26420 0.84380
H8 H 0.51660 0.24620 0.87600
C5 C 0.4968(3) 0.2747(2) 0.7165(3)
H9 H 0.47280 0.23810 0.74440
H10 H 0.53370 0.25660 0.68160
C6 C 0.4530(3) 0.3119(3) 0.6553(3)
H11 H 0.43560 0.28190 0.60890
H12 H 0.41580 0.32820 0.69120
C7 C 0.4345(3) 0.4097(3) 0.5690(3)
H13 H 0.40270 0.38260 0.53590
H14 H 0.45570 0.43880 0.52450
C8 C 0.3989(2) 0.4504(3) 0.6376(3)
H15 H 0.36170 0.47270 0.60840
H16 H 0.38180 0.42240 0.68660
C9 C 0.4111(2) 0.5409(3) 0.7334(3)
H17 H 0.39210 0.51690 0.78510
H18 H 0.37560 0.56350 0.70100
N2 N 0.7482(13) 0.3141(11) 0.8442(14)
H19 H 0.72630 0.29120 0.80410
H20 H 0.76070 0.35390 0.83100
C10 C 0.7644(14) 0.2845(9) 0.9378(15)
H21 H 0.81210 0.28290 0.94700
H22 H 0.74500 0.31090 0.98690
As1A As 0.31339(2) 0.34882(2) 0.84011(3)
As2A As 0.22511(2) 0.36392(2) 0.94614(3)
As1D As 0.15118(2) 0.31339(2) 0.84011(3)
As2D As 0.13608(2) 0.22511(2) 0.94614(3)
As1B As 0.18661(2) 0.15118(2) 0.84011(3)
As2B As 0.27489(2) 0.13608(2) 0.94614(3)
C2G C 0.5785(3) 0.3919(3) 0.5110(3)
O1G O 0.62219(17) 0.40136(18) 0.5846(2)
N1G N 0.6328(2) 0.5159(2) 0.8908(3)
C1G C 0.6566(3) 0.4728(3) 0.9623(4)
H1G H 0.66760 0.49910 1.01620
H2G H 0.69690 0.45130 0.94120
O2G O 0.68302(18) 0.47982(15) 0.7153(2)
C4G C 0.7175(3) 0.4541(3) 0.6405(4)
C3G C 0.6716(3) 0.4477(3) 0.5628(4)
H5G H 0.65150 0.49040 0.54960
H6G H 0.69550 0.43340 0.50820
H7G H 0.73580 0.41110 0.65620
H8G H 0.75380 0.48340 0.62400
C5G C 0.7253(3) 0.5032(2) 0.7835(3)
H9G H 0.76190 0.52720 0.75560
H10G H 0.74340 0.46630 0.81840
C6G C 0.6881(3) 0.5470(3) 0.8447(3)
C7G C 0.5903(3) 0.5655(3) 0.9310(3)
H13G H 0.61740 0.59730 0.96410
H14G H 0.56120 0.54430 0.97550
C8G C 0.5496(2) 0.6011(3) 0.8624(3)
O3G O 0.50294(15) 0.55732(17) 0.8259(2)
C9G C 0.4591(2) 0.5889(3) 0.7666(3)
H17G H 0.48310 0.60790 0.71490
H18G H 0.43650 0.62440 0.79900
H15G H 0.52730 0.63830 0.89160
H16G H 0.57760 0.61820 0.81340
H11G H 0.71810 0.56440 0.89110
H12G H 0.67180 0.58420 0.80880
H3G H 0.60260 0.37590 0.45750
H4G H 0.55770 0.43380 0.49480
C10D C 0.7356(14) 0.2155(9) 0.9378(15)
N2D N 0.7518(13) 0.1859(11) 0.8442(14)
H19D H 0.77370 0.20880 0.80410
H20D H 0.73930 0.14610 0.83100
H21D H 0.68790 0.21710 0.94700
H22D H 0.75500 0.18910 0.98690
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
As1 As2 2.418 1_555 1_555
As2 Cr1 2.525 1_555 1_555
Cr1 As1 2.538 1_555 1_555
K2 N1 3.001 1_555 1_555
N1 C1 1.463 1_555 1_555
O1 K2 2.906 1_555 1_555
C1 H1 0.989 1_555 1_555
H2 C1 0.990 1_555 1_555
O2 K2 2.742 1_555 1_555
C2 O1 1.424 1_555 1_555
H3 C2 0.989 1_555 1_555
H4 C2 0.992 1_555 1_555
C3 O1 1.431 1_555 1_555
H5 C3 0.991 1_555 1_555
H6 C3 0.989 1_555 1_555
O3 K2 2.848 1_555 1_555
C4 O2 1.415 1_555 1_555
H7 C4 0.989 1_555 1_555
H8 C4 0.990 1_555 1_555
C5 O2 1.415 1_555 1_555
H9 C5 0.990 1_555 1_555
H10 C5 0.990 1_555 1_555
C6 N1 1.472 1_555 1_555
H11 C6 0.989 1_555 1_555
H12 C6 0.990 1_555 1_555
C7 N1 1.469 1_555 1_555
H13 C7 0.989 1_555 1_555
H14 C7 0.990 1_555 1_555
C8 O3 1.423 1_555 1_555
H15 C8 0.991 1_555 1_555
H16 C8 0.990 1_555 1_555
C9 O3 1.415 1_555 1_555
H17 C9 0.990 1_555 1_555
H18 C9 0.989 1_555 1_555
N2 H19 0.881 1_555 1_555
H20 N2 0.880 1_555 1_555
C10 N2 1.547 1_555 1_555
H21 C10 0.991 1_555 1_555
H22 C10 0.990 1_555 1_555
As1A As2 2.418 1_555 1_555
As2A Cr1 2.525 1_555 1_555
As1D Cr1 2.538 1_555 1_555
As2D Cr1 2.525 1_555 1_555
As1B Cr1 2.538 1_555 1_555
As2B As1 2.418 1_555 1_555
C2G C1 1.505 1_555 1_555
O1G K2 2.906 1_555 1_555
N1G K2 3.001 1_555 1_555
C1G C2 1.505 1_555 1_555
H1G C1G 0.989 1_555 1_555
H2G C1G 0.990 1_555 1_555
O2G K2 2.742 1_555 1_555
C4G O2G 1.415 1_555 1_555
C3G O1G 1.431 1_555 1_555
H5G C3G 0.991 1_555 1_555
H6G C3G 0.989 1_555 1_555
H7G C4G 0.989 1_555 1_555
H8G C4G 0.990 1_555 1_555
C5G O2G 1.415 1_555 1_555
H9G C5G 0.990 1_555 1_555
H10G C5G 0.990 1_555 1_555
C6G N1G 1.472 1_555 1_555
C7G N1G 1.469 1_555 1_555
H13G C7G 0.989 1_555 1_555
H14G C7G 0.990 1_555 1_555
C8G C7G 1.505 1_555 1_555
O3G K2 2.848 1_555 1_555
C9G C9 1.480 1_555 1_555
H17G C9G 0.990 1_555 1_555
H18G C9G 0.989 1_555 1_555
H15G C8G 0.991 1_555 1_555
H16G C8G 0.990 1_555 1_555
H11G C6G 0.989 1_555 1_555
H12G C6G 0.990 1_555 1_555
H3G C2G 0.989 1_555 1_555
H4G C2G 0.992 1_555 1_555
C10D C10 1.539 1_555 1_555
N2D C10D 1.547 1_555 1_555
H19D N2D 0.881 1_555 1_555
H20D N2D 0.880 1_555 1_555
H21D C10D 0.991 1_555 1_555
H22D C10D 0.990 1_555 1_555
Cr1 As1A 2.538 1_555 1_555
Cr1 As2B 2.525 1_555 1_555
C3 C4 1.492 1_555 1_555
C5 C6 1.488 1_555 1_555
C7 C8 1.505 1_555 1_555
As1A As2A 2.418 1_555 1_555
As2A As1D 2.418 1_555 1_555
As1D As2D 2.418 1_555 1_555
As2D As1B 2.418 1_555 1_555
As1B As2B 2.418 1_555 1_555
C2G O1G 1.424 1_555 1_555
N1G C1G 1.463 1_555 1_555
C4G C3G 1.492 1_555 1_555
C5G C6G 1.488 1_555 1_555
C8G O3G 1.423 1_555 1_555
O3G C9G 1.415 1_555 1_555
#END

data_CSD_CIF_AXIXUA
_audit_creation_date 2004-09-24
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD AXIXUA
_database_code_depnum_ccdc_archive 'CCDC 223777 (not 222377 as published)'
_chemical_formula_sum 'C80 H108 O14 Sn4'
_chemical_formula_moiety
;
C80 H108 O14 Sn4
;
_journal_coden_Cambridge 36
_journal_volume 689
_journal_year 2004
_journal_page_first 1675
_journal_name_full 'J.Organomet.Chem. '
loop_
_publ_author_name
"Chunlin Ma"
"Yinfeng Han"
"Rufen Zhang"
_chemical_name_systematic
;
bis(μ₃-Oxo)-bis(μ₂-1-naphthyloxyacetato-O,O)-bis(μ₂-1-naphthyloxyacet
ato-O,O')-octakis(n-butyl)-tetra-tin(iv)
;
_chemical_melting_point 383.15
_cell_volume   2039.590
_exptl_crystal_density_diffrn 1.438
_exptl_special_details
;
Melting point range 383.15-385.15K

;
_diffrn_ambient_temperature 298
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.0405
_refine_ls_wR_factor_gt 0.0405
_symmetry_cell_setting triclinic
_symmetry_space_group_name_H-M 'P -1'
_symmetry_Int_Tables_number 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,-z
_cell_length_a 11.938(14)
_cell_length_b 13.569(15)
_cell_length_c 13.837(16)
_cell_angle_alpha 103.934(14)
_cell_angle_beta 104.769(16)
_cell_angle_gamma 99.691(17)
_cell_formula_units_Z 1
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
O 0.68
Sn 1.72
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Sn1 Sn -0.00991(4) 0.63224(3) 0.23121(3)
Sn2 Sn 0.14339(4) 0.50995(3) 0.05727(3)
O1 O -0.1944(4) 0.6530(4) 0.1654(4)
O2 O 0.2882(4) 0.4661(4) -0.0146(4)
O3 O -0.3981(4) 0.7051(4) 0.1832(4)
O4 O 0.1682(4) 0.6042(3) 0.2695(3)
O5 O 0.1808(5) 0.7028(4) 0.4249(4)
O6 O 0.3977(5) 0.5818(5) 0.3476(4)
O7 O -0.0161(3) 0.5465(3) 0.0873(3)
C1 C -0.2868(5) 0.6046(4) 0.0966(5)
C2 C -0.4059(6) 0.6244(6) 0.0922(6)
H1 H -0.43690 0.64520 0.03020
H2 H -0.46070 0.56070 0.08760
C3 C -0.3613(6) 0.8067(6) 0.1846(6)
C4 C -0.3300(8) 0.8385(8) 0.1076(7)
H3 H -0.32930 0.78950 0.04790
C5 C -0.2990(11) 0.9449(10) 0.1185(10)
H4 H -0.27960 0.96640 0.06460
C6 C -0.2963(10) 1.0171(8) 0.2041(10)
H5 H -0.27450 1.08750 0.20850
C7 C -0.3252(7) 0.9902(6) 0.2875(8)
C8 C -0.3245(9) 1.0624(7) 0.3812(9)
H6 H -0.30130 1.13370 0.39010
C9 C -0.3554(9) 1.0317(8) 0.4555(9)
H7 H -0.35560 1.08110 0.51510
C10 C -0.3878(9) 0.9255(7) 0.4458(7)
H8 H -0.40820 0.90510 0.49980
C11 C -0.3904(7) 0.8513(6) 0.3595(6)
H9 H -0.41300 0.78080 0.35460
C12 C -0.3590(6) 0.8807(5) 0.2772(6)
C13 C 0.2302(7) 0.6543(5) 0.3645(5)
C14 C 0.3607(7) 0.6659(7) 0.4035(7)
H10 H 0.40200 0.73110 0.39750
H11 H 0.38330 0.66970 0.47700
C15 C 0.3798(7) 0.4906(8) 0.3735(6)
C16 C 0.3189(8) 0.4731(9) 0.4412(7)
H12 H 0.28700 0.52420 0.47470
C17 C 0.3063(11) 0.3750(14) 0.4582(10)
H13 H 0.26640 0.36280 0.50550
C18 C 0.3482(12) 0.2965(11) 0.4107(12)
C19 C 0.4088(10) 0.3154(10) 0.3421(9)
C20 C 0.4561(13) 0.2414(11) 0.2921(11)
H14 H 0.44490 0.17600 0.30340
C21 C 0.5175(12) 0.2594(12) 0.2279(11)
H15 H 0.54550 0.20530 0.19420
C22 C 0.5435(11) 0.3616(13) 0.2073(9)
H16 H 0.58950 0.37480 0.16460
C23 C 0.4945(9) 0.4350(9) 0.2560(8)
H17 H 0.50520 0.50020 0.24430
C24 C 0.4288(7) 0.4159(8) 0.3227(7)
C25 C 0.0478(7) 0.7947(5) 0.2525(6)
H18 H 0.13440 0.81340 0.27400
H19 H 0.01970 0.80700 0.18520
C26 C 0.0089(10) 0.8664(6) 0.3292(7)
H20 H 0.04350 0.86220 0.39910
H21 H -0.07740 0.84790 0.31190
C27 C 0.0544(16) 0.9821(8) 0.3232(10)
H22 H 0.13530 0.99120 0.31930
H23 H 0.00420 0.98990 0.25970
C28 C 0.0526(19) 1.0598(11) 0.4085(13)
H24 H 0.08290 1.12730 0.40200
H25 H 0.10170 1.05230 0.47180
H26 H -0.02790 1.05370 0.41070
C29 C -0.0901(9) 0.5354(8) 0.3080(7)
H27 H -0.08420 0.57900 0.37680
H28 H -0.17430 0.50900 0.26890
C30 C -0.0413(11) 0.4470(8) 0.3211(9)
H29 H 0.03910 0.47340 0.36970
H30 H -0.03540 0.40910 0.25430
C31 C -0.1122(11) 0.3703(9) 0.3608(9)
H31 H -0.12280 0.40790 0.42570
H32 H -0.19080 0.33870 0.31000
C32 C -0.0517(12) 0.2869(10) 0.3790(11)
H33 H -0.09730 0.24170 0.40650
H34 H 0.02670 0.31790 0.42830
H35 H -0.04530 0.24690 0.31410
C33 C 0.2388(9) 0.6646(6) 0.0863(7)
H36 H 0.20250 0.71000 0.12750
H37 H 0.31900 0.67200 0.13070
C34 C 0.2507(13) 0.7052(9) 0.0042(10)
H38 H 0.17130 0.70160 -0.03910
H39 H 0.28550 0.65980 -0.03870
C35 C 0.3260(14) 0.8183(11) 0.0346(14)
H40 H 0.40940 0.81630 0.05460
H41 H 0.31070 0.84070 -0.02800
C36 C 0.3110(18) 0.8966(12) 0.1148(14)
H42 H 0.36550 0.96190 0.12580
H43 H 0.32690 0.87720 0.17830
H44 H 0.23050 0.90410 0.09490
C37 C 0.1455(8) 0.3843(5) 0.1215(5)
H45 H 0.22250 0.40100 0.17470
H46 H 0.08580 0.38390 0.15770
C38 C 0.1262(12) 0.2785(6) 0.0574(8)
H47 H 0.18780 0.27660 0.02330
H48 H 0.05020 0.26080 0.00290
C39 C 0.1258(12) 0.1939(7) 0.1122(10)
H49 H 0.18390 0.15580 0.09620
H50 H 0.15330 0.22810 0.18710
C40 C 0.015(2) 0.1195(19) 0.088(3)
H51 H 0.01580 0.09030 0.14440
H52 H 0.00400 0.06450 0.02500
H53 H -0.04940 0.15360 0.07680
Sn1A Sn 0.00991(4) 0.36776(3) -0.23121(3)
Sn2A Sn -0.14339(4) 0.49005(3) -0.05727(3)
O2A O -0.2882(4) 0.5339(4) 0.0146(4)
C1A C 0.2868(5) 0.3954(4) -0.0966(5)
O1A O 0.1944(4) 0.3470(4) -0.1654(4)
O4A O -0.1682(4) 0.3958(3) -0.2695(3)
O7A O 0.0161(3) 0.4535(3) -0.0873(3)
C25A C -0.0478(7) 0.2053(5) -0.2525(6)
H18A H -0.13440 0.18660 -0.27400
H19A H -0.01970 0.19300 -0.18520
C26A C -0.0089(10) 0.1336(6) -0.3292(7)
H20A H -0.04350 0.13780 -0.39910
H21A H 0.07740 0.15210 -0.31190
C27A C -0.0544(16) 0.0179(8) -0.3232(10)
H22A H -0.13530 0.00880 -0.31930
H23A H -0.00420 0.01010 -0.25970
C28A C -0.0526(19) -0.0598(11) -0.4085(13)
H24A H -0.08290 -0.12730 -0.40200
H25A H -0.10170 -0.05230 -0.47180
H26A H 0.02790 -0.05370 -0.41070
C29A C 0.0901(9) 0.4646(8) -0.3080(7)
H27A H 0.08420 0.42100 -0.37680
H28A H 0.17430 0.49100 -0.26890
C30A C 0.0413(11) 0.5530(8) -0.3211(9)
H29A H -0.03910 0.52660 -0.36970
H30A H 0.03540 0.59090 -0.25430
C31A C 0.1122(11) 0.6297(9) -0.3608(9)
H31A H 0.12280 0.59210 -0.42570
H32A H 0.19080 0.66130 -0.31000
C32A C 0.0517(12) 0.7131(10) -0.3790(11)
H33A H 0.09730 0.75830 -0.40650
H34A H -0.02670 0.68210 -0.42830
H35A H 0.04530 0.75310 -0.31410
C33A C -0.2388(9) 0.3354(6) -0.0863(7)
H36A H -0.20250 0.29000 -0.12750
H37A H -0.31900 0.32800 -0.13070
C34A C -0.2507(13) 0.2948(9) -0.0042(10)
H38A H -0.17130 0.29840 0.03910
H39A H -0.28550 0.34020 0.03870
C35A C -0.3260(14) 0.1817(11) -0.0346(14)
H40A H -0.40940 0.18370 -0.05460
H41A H -0.31070 0.15930 0.02800
C36A C -0.3110(18) 0.1034(12) -0.1148(14)
H42A H -0.36550 0.03810 -0.12580
H43A H -0.32690 0.12280 -0.17830
H44A H -0.23050 0.09590 -0.09490
C37A C -0.1455(8) 0.6157(5) -0.1215(5)
H45A H -0.22250 0.59900 -0.17470
H46A H -0.08580 0.61610 -0.15770
C38A C -0.1262(12) 0.7215(6) -0.0574(8)
H47A H -0.18780 0.72340 -0.02330
H48A H -0.05020 0.73920 -0.00290
C39A C -0.1258(12) 0.8061(7) -0.1122(10)
H49A H -0.18390 0.84420 -0.09620
H50A H -0.15330 0.77190 -0.18710
C40A C -0.015(2) 0.8805(19) -0.088(3)
H51A H -0.01580 0.90970 -0.14440
H52A H -0.00400 0.93550 -0.02500
H53A H 0.04940 0.84640 -0.07680
C13A C -0.2302(7) 0.3457(5) -0.3645(5)
O5A O -0.1808(5) 0.2972(4) -0.4249(4)
C14A C -0.3607(7) 0.3341(7) -0.4035(7)
O6A O -0.3977(5) 0.4182(5) -0.3476(4)
C15A C -0.3798(7) 0.5094(8) -0.3735(6)
C16A C -0.3189(8) 0.5269(9) -0.4412(7)
H12A H -0.28700 0.47580 -0.47470
C17A C -0.3063(11) 0.6250(14) -0.4582(10)
H13A H -0.26640 0.63720 -0.50550
C18A C -0.3482(12) 0.7035(11) -0.4107(12)
C19A C -0.4088(10) 0.6846(10) -0.3421(9)
C20A C -0.4561(13) 0.7586(11) -0.2921(11)
H14A H -0.44490 0.82400 -0.30340
C21A C -0.5175(12) 0.7406(12) -0.2279(11)
H15A H -0.54550 0.79470 -0.19420
C22A C -0.5435(11) 0.6384(13) -0.2073(9)
H16A H -0.58950 0.62520 -0.16460
C23A C -0.4945(9) 0.5650(9) -0.2560(8)
H17A H -0.50520 0.49980 -0.24430
C24A C -0.4288(7) 0.5841(8) -0.3227(7)
H10A H -0.40200 0.26890 -0.39750
H11A H -0.38330 0.33030 -0.47700
C2A C 0.4059(6) 0.3756(6) -0.0922(6)
O3A O 0.3981(4) 0.2949(4) -0.1832(4)
C3A C 0.3613(6) 0.1933(6) -0.1846(6)
C4A C 0.3300(8) 0.1615(8) -0.1076(7)
H3A H 0.32930 0.21050 -0.04790
C5A C 0.2990(11) 0.0551(10) -0.1185(10)
H4A H 0.27960 0.03360 -0.06460
C6A C 0.2963(10) -0.0171(8) -0.2041(10)
H5A H 0.27450 -0.08750 -0.20850
C7A C 0.3252(7) 0.0098(6) -0.2875(8)
C8A C 0.3245(9) -0.0624(7) -0.3812(9)
H6A H 0.30130 -0.13370 -0.39010
C9A C 0.3554(9) -0.0317(8) -0.4555(9)
H7A H 0.35560 -0.08110 -0.51510
C10A C 0.3878(9) 0.0745(7) -0.4458(7)
H8A H 0.40820 0.09490 -0.49980
C11A C 0.3904(7) 0.1487(6) -0.3595(6)
H9A H 0.41300 0.21920 -0.35460
C12A C 0.3590(6) 0.1193(5) -0.2772(6)
H1A H 0.43690 0.35480 -0.03020
H2A H 0.46070 0.43930 -0.08760
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Sn1 O1 2.251 1_555 1_555
Sn2 O2 2.296 1_555 1_555
O1 C1 1.214 1_555 1_555
O2 C1A 1.292 1_555 1_555
O3 C2 1.427 1_555 1_555
O4 Sn1 2.178 1_555 1_555
O5 C13 1.263 1_555 1_555
O6 C14 1.419 1_555 1_555
O7 Sn1 2.026 1_555 1_555
C1 C2 1.480 1_555 1_555
C2 H1 0.971 1_555 1_555
H2 C2 0.970 1_555 1_555
C3 O3 1.369 1_555 1_555
C4 C3 1.353 1_555 1_555
H3 C4 0.930 1_555 1_555
C5 C4 1.390 1_555 1_555
H4 C5 0.930 1_555 1_555
C6 C5 1.332 1_555 1_555
H5 C6 0.930 1_555 1_555
C7 C6 1.396 1_555 1_555
C8 C7 1.422 1_555 1_555
H6 C8 0.929 1_555 1_555
C9 C8 1.309 1_555 1_555
H7 C9 0.930 1_555 1_555
C10 C9 1.392 1_555 1_555
H8 C10 0.929 1_555 1_555
C11 C10 1.354 1_555 1_555
H9 C11 0.930 1_555 1_555
C12 C3 1.416 1_555 1_555
C13 O4 1.281 1_555 1_555
C14 C13 1.480 1_555 1_555
H10 C14 0.971 1_555 1_555
H11 C14 0.970 1_555 1_555
C15 O6 1.367 1_555 1_555
C16 C15 1.363 1_555 1_555
H12 C16 0.930 1_555 1_555
C17 C16 1.397 1_555 1_555
H13 C17 0.931 1_555 1_555
C18 C17 1.352 1_555 1_555
C19 C18 1.377 1_555 1_555
C20 C19 1.364 1_555 1_555
H14 C20 0.931 1_555 1_555
C21 C20 1.328 1_555 1_555
H15 C21 0.930 1_555 1_555
C22 C21 1.480 1_555 1_555
H16 C22 0.931 1_555 1_555
C23 C22 1.365 1_555 1_555
H17 C23 0.931 1_555 1_555
C24 C15 1.389 1_555 1_555
C25 Sn1 2.120 1_555 1_555
H18 C25 0.970 1_555 1_555
H19 C25 0.971 1_555 1_555
C26 C25 1.481 1_555 1_555
H20 C26 0.970 1_555 1_555
H21 C26 0.970 1_555 1_555
C27 C26 1.602 1_555 1_555
H22 C27 0.970 1_555 1_555
H23 C27 0.970 1_555 1_555
C28 C27 1.388 1_555 1_555
H24 C28 0.960 1_555 1_555
H25 C28 0.960 1_555 1_555
H26 C28 0.960 1_555 1_555
C29 Sn1 2.131 1_555 1_555
H27 C29 0.970 1_555 1_555
H28 C29 0.969 1_555 1_555
C30 C29 1.448 1_555 1_555
H29 C30 0.970 1_555 1_555
H30 C30 0.970 1_555 1_555
C31 C30 1.522 1_555 1_555
H31 C31 0.970 1_555 1_555
H32 C31 0.970 1_555 1_555
C32 C31 1.478 1_555 1_555
H33 C32 0.961 1_555 1_555
H34 C32 0.960 1_555 1_555
H35 C32 0.960 1_555 1_555
C33 Sn2 2.102 1_555 1_555
H36 C33 0.969 1_555 1_555
H37 C33 0.971 1_555 1_555
C34 C33 1.404 1_555 1_555
H38 C34 0.970 1_555 1_555
H39 C34 0.970 1_555 1_555
C35 C34 1.540 1_555 1_555
H40 C35 0.970 1_555 1_555
H41 C35 0.970 1_555 1_555
C36 C35 1.411 1_555 1_555
H42 C36 0.960 1_555 1_555
H43 C36 0.959 1_555 1_555
H44 C36 0.960 1_555 1_555
C37 Sn2 2.105 1_555 1_555
H45 C37 0.971 1_555 1_555
H46 C37 0.970 1_555 1_555
C38 C37 1.439 1_555 1_555
H47 C38 0.970 1_555 1_555
H48 C38 0.970 1_555 1_555
C39 C38 1.521 1_555 1_555
H49 C39 0.970 1_555 1_555
H50 C39 0.970 1_555 1_555
C40 C39 1.429 1_555 1_555
H51 C40 0.955 1_555 1_555
H52 C40 0.964 1_555 1_555
H53 C40 0.961 1_555 1_555
Sn1A O1A 2.251 1_555 1_555
Sn2A O7 2.054 1_555 1_555
O2A C1 1.292 1_555 1_555
C1A O1A 1.214 1_555 1_555
O4A Sn1A 2.178 1_555 1_555
O7A Sn2 2.054 1_555 1_555
C25A Sn1A 2.120 1_555 1_555
H18A C25A 0.970 1_555 1_555
H19A C25A 0.971 1_555 1_555
C26A C25A 1.481 1_555 1_555
H20A C26A 0.970 1_555 1_555
H21A C26A 0.970 1_555 1_555
C27A C26A 1.602 1_555 1_555
H22A C27A 0.970 1_555 1_555
H23A C27A 0.970 1_555 1_555
C28A C27A 1.388 1_555 1_555
H24A C28A 0.960 1_555 1_555
H25A C28A 0.960 1_555 1_555
H26A C28A 0.960 1_555 1_555
C29A Sn1A 2.131 1_555 1_555
H27A C29A 0.970 1_555 1_555
H28A C29A 0.969 1_555 1_555
C30A C29A 1.448 1_555 1_555
H29A C30A 0.970 1_555 1_555
H30A C30A 0.970 1_555 1_555
C31A C30A 1.522 1_555 1_555
H31A C31A 0.970 1_555 1_555
H32A C31A 0.970 1_555 1_555
C32A C31A 1.478 1_555 1_555
H33A C32A 0.961 1_555 1_555
H34A C32A 0.960 1_555 1_555
H35A C32A 0.960 1_555 1_555
C33A Sn2A 2.102 1_555 1_555
H36A C33A 0.969 1_555 1_555
H37A C33A 0.971 1_555 1_555
C34A C33A 1.404 1_555 1_555
H38A C34A 0.970 1_555 1_555
H39A C34A 0.970 1_555 1_555
C35A C34A 1.540 1_555 1_555
H40A C35A 0.970 1_555 1_555
H41A C35A 0.970 1_555 1_555
C36A C35A 1.411 1_555 1_555
H42A C36A 0.960 1_555 1_555
H43A C36A 0.959 1_555 1_555
H44A C36A 0.960 1_555 1_555
C37A Sn2A 2.105 1_555 1_555
H45A C37A 0.971 1_555 1_555
H46A C37A 0.970 1_555 1_555
C38A C37A 1.439 1_555 1_555
H47A C38A 0.970 1_555 1_555
H48A C38A 0.970 1_555 1_555
C39A C38A 1.521 1_555 1_555
H49A C39A 0.970 1_555 1_555
H50A C39A 0.970 1_555 1_555
C40A C39A 1.429 1_555 1_555
H51A C40A 0.955 1_555 1_555
H52A C40A 0.964 1_555 1_555
H53A C40A 0.961 1_555 1_555
C13A O4A 1.281 1_555 1_555
O5A C13A 1.263 1_555 1_555
C14A C13A 1.480 1_555 1_555
O6A C14A 1.419 1_555 1_555
C15A O6A 1.367 1_555 1_555
C16A C15A 1.363 1_555 1_555
H12A C16A 0.930 1_555 1_555
C17A C16A 1.397 1_555 1_555
H13A C17A 0.931 1_555 1_555
C18A C17A 1.352 1_555 1_555
C19A C18A 1.377 1_555 1_555
C20A C19A 1.364 1_555 1_555
H14A C20A 0.931 1_555 1_555
C21A C20A 1.328 1_555 1_555
H15A C21A 0.930 1_555 1_555
C22A C21A 1.480 1_555 1_555
H16A C22A 0.931 1_555 1_555
C23A C22A 1.365 1_555 1_555
H17A C23A 0.931 1_555 1_555
C24A C15A 1.389 1_555 1_555
H10A C14A 0.971 1_555 1_555
H11A C14A 0.970 1_555 1_555
C2A C1A 1.480 1_555 1_555
O3A C2A 1.427 1_555 1_555
C3A O3A 1.369 1_555 1_555
C4A C3A 1.353 1_555 1_555
H3A C4A 0.930 1_555 1_555
C5A C4A 1.390 1_555 1_555
H4A C5A 0.930 1_555 1_555
C6A C5A 1.332 1_555 1_555
H5A C6A 0.930 1_555 1_555
C7A C6A 1.396 1_555 1_555
C8A C7A 1.422 1_555 1_555
H6A C8A 0.929 1_555 1_555
C9A C8A 1.309 1_555 1_555
H7A C9A 0.930 1_555 1_555
C10A C9A 1.392 1_555 1_555
H8A C10A 0.929 1_555 1_555
C11A C10A 1.354 1_555 1_555
H9A C11A 0.930 1_555 1_555
C12A C3A 1.416 1_555 1_555
H1A C2A 0.971 1_555 1_555
H2A C2A 0.970 1_555 1_555
Sn2 O4 2.823 1_555 1_555
Sn2 O7 2.160 1_555 1_555
C7 C12 1.434 1_555 1_555
C11 C12 1.408 1_555 1_555
C19 C24 1.445 1_555 1_555
C23 C24 1.396 1_555 1_555
Sn1A O7A 2.026 1_555 1_555
Sn2A O2A 2.296 1_555 1_555
Sn2A O7A 2.160 1_555 1_555
Sn2A O4A 2.823 1_555 1_555
C19A C24A 1.445 1_555 1_555
C23A C24A 1.396 1_555 1_555
C7A C12A 1.434 1_555 1_555
C11A C12A 1.408 1_555 1_555
#END

data_CSD_CIF_AXUGUV
_audit_creation_date 2004-09-24
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD AXUGUV
_database_code_depnum_ccdc_archive 'CCDC 210060'
_chemical_formula_sum 'C72 H64 B2 Cl2 Fe2 Mn2 N30 O8'
_chemical_formula_moiety
;
C64 H52 B2 Fe2 Mn2 N26 2+,2(Cl1 O4 1-),4(C2 H3 N1)
;
_journal_coden_Cambridge 580
_journal_volume 23
_journal_year 2004
_journal_page_first 1333
_journal_name_full 'Polyhedron '
loop_
_publ_author_name
"Jinkwon Kim"
"Sujin Han"
"In-Ku Cho"
"Ki Young Choi"
"Min Heu"
"Seokwon Yoon"
"Byoung Jin Suh"
_chemical_name_systematic
;
tetrakis(μ₂-Cyano)-tetrakis(2,2'-bipyridine)-dicyano-bis(hydrogen 
tripyrazolylborate)-di-iron(iii)-di-manganese(ii) diperchlorate acetonitrile 
solvate
;
_cell_volume   2022.787
_exptl_crystal_colour 'red'
_exptl_crystal_density_diffrn 1.471
_exptl_special_details
;
Cif has cell temperature 150 K, main diffraction temperature 293 K

;
_exptl_crystal_preparation 'acetonitrile/diethyl ether'
_diffrn_ambient_temperature 150
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.0467
_refine_ls_wR_factor_gt 0.0467
_symmetry_cell_setting triclinic
_symmetry_space_group_name_H-M 'P -1'
_symmetry_Int_Tables_number 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,-z
_cell_length_a 12.457(3)
_cell_length_b 13.440(3)
_cell_length_c 13.863(3)
_cell_angle_alpha 84.25(2)
_cell_angle_beta 78.15(2)
_cell_angle_gamma 62.94(2)
_cell_formula_units_Z 1
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.77
H 0.23
B 0.83
Cl 0.99
Fe 1.34
Mn 1.40
N 0.53
O 0.68
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Fe1 Fe 0.47700(4) 0.27320(3) 0.15775(3)
Mn1 Mn 0.62160(4) 0.57135(3) 0.19038(3)
N1 N 0.3948(2) 0.18123(19) 0.14556(17)
N2 N 0.3195(2) 0.1661(2) 0.22568(18)
N3 N 0.5161(2) 0.19444(18) 0.28384(17)
N4 N 0.4257(2) 0.1824(2) 0.35116(17)
N5 N 0.3207(2) 0.3844(2) 0.22920(18)
N6 N 0.2514(2) 0.3504(2) 0.30052(19)
N7 N 0.5980(2) 0.4215(2) 0.18188(18)
N8 N 0.5826(2) 0.6186(2) 0.04164(19)
N9 N 0.7176(3) 0.1075(3) 0.0356(2)
N10 N 0.6170(2) 0.55990(19) 0.35428(17)
N11 N 0.4301(2) 0.6880(2) 0.26232(18)
N12 N 0.8256(2) 0.4924(2) 0.15276(18)
N13 N 0.6812(2) 0.7102(2) 0.18459(18)
B1 B 0.2988(3) 0.2245(3) 0.3229(3)
H1 H 0.24700 0.20310 0.37830
C1 C 0.3957(3) 0.1236(2) 0.0714(2)
H2 H 0.43940 0.11970 0.00770
C2 C 0.3215(3) 0.0708(3) 0.1042(3)
H3 H 0.30630 0.02540 0.06810
C3 C 0.2751(3) 0.1003(3) 0.2018(3)
H4 H 0.22150 0.07790 0.24400
C4 C 0.6174(3) 0.1457(2) 0.3230(2)
H5 H 0.69330 0.14150 0.29280
C5 C 0.5934(3) 0.1021(3) 0.4153(2)
H6 H 0.64810 0.06420 0.45810
C6 C 0.4723(3) 0.1268(3) 0.4299(2)
H7 H 0.42910 0.10800 0.48570
C7 C 0.2601(3) 0.4962(3) 0.2234(3)
H8 H 0.28720 0.54080 0.17990
C8 C 0.1538(4) 0.5350(3) 0.2899(3)
H9 H 0.09610 0.60900 0.30080
C9 C 0.1495(3) 0.4417(3) 0.3378(3)
H10 H 0.08690 0.44150 0.38750
C10 C 0.5555(3) 0.3646(2) 0.1713(2)
C11 C 0.4401(3) 0.3443(2) 0.0342(2)
C12 C 0.6288(3) 0.1684(2) 0.0829(2)
C13 C 0.7126(3) 0.4910(2) 0.3965(2)
H11 H 0.78480 0.44410 0.35630
C14 C 0.7086(3) 0.4864(3) 0.4970(2)
H12 H 0.77680 0.43780 0.52400
C15 C 0.6018(3) 0.5551(3) 0.5560(2)
H13 H 0.59690 0.55380 0.62390
C16 C 0.5015(3) 0.6263(3) 0.5142(2)
H14 H 0.42820 0.67270 0.55340
C17 C 0.5123(3) 0.6272(2) 0.4124(2)
C18 C 0.4092(3) 0.7015(2) 0.3608(2)
C19 C 0.2983(3) 0.7802(3) 0.4101(3)
H15 H 0.28500 0.78730 0.47810
C20 C 0.2080(3) 0.8478(3) 0.3572(3)
H16 H 0.13370 0.90190 0.38910
C21 C 0.2289(3) 0.8346(3) 0.2573(3)
H17 H 0.16920 0.87950 0.22040
C22 C 0.3398(3) 0.7536(3) 0.2126(3)
H18 H 0.35290 0.74370 0.14500
C23 C 0.8944(3) 0.3815(3) 0.1393(2)
H19 H 0.85550 0.33570 0.14540
C24 C 1.0213(3) 0.3336(3) 0.1167(3)
H20 H 1.06670 0.25670 0.10850
C25 C 1.0788(3) 0.4003(4) 0.1067(3)
H21 H 1.16380 0.36950 0.09140
C26 C 1.0094(3) 0.5142(3) 0.1196(3)
H22 H 1.04740 0.56090 0.11250
C27 C 0.8828(3) 0.5583(3) 0.1432(2)
C28 C 0.8016(3) 0.6800(3) 0.1603(2)
C29 C 0.8474(4) 0.7579(3) 0.1518(3)
H23 H 0.93130 0.73550 0.13510
C30 C 0.7663(5) 0.8696(3) 0.1686(3)
H24 H 0.79520 0.92310 0.16200
C31 C 0.6440(4) 0.9004(3) 0.1949(3)
H25 H 0.58820 0.97470 0.20790
C32 C 0.6056(4) 0.8189(3) 0.2017(3)
H26 H 0.52200 0.84010 0.21930
N14 N 0.1449(15) 0.7255(16) 0.0731(11)
C33 C 0.0940(9) 0.7962(12) 0.0503(10)
C34 C 0.0013(16) 0.8995(10) -0.0429(9)
H27 H 0.04620 0.87840 -0.10870
H28 H -0.01220 0.97360 -0.03010
H29 H -0.07610 0.89800 -0.03630
N15 N 0.8324(7) 0.6843(7) 0.4088(4)
C35 C 0.8661(5) 0.7480(5) 0.4072(4)
C36 C 0.9088(5) 0.8300(4) 0.4037(5)
H30 H 0.95680 0.81450 0.45420
H31 H 0.84000 0.90250 0.41420
H32 H 0.95830 0.82850 0.34040
O1 O 0.0938(3) 0.9327(3) 0.5943(3)
O2 O 0.0038(4) 0.9019(3) 0.7501(3)
O3 O 0.1832(2) 0.7634(2) 0.6696(2)
O4 O 0.0009(5) 0.8177(6) 0.6238(4)
Cl1 Cl 0.07132(8) 0.85372(8) 0.65989(7)
C11A C 0.5599(3) 0.6557(2) -0.0342(2)
Fe1A Fe 0.52300(4) 0.72680(3) -0.15775(3)
N1A N 0.6052(2) 0.81877(19) -0.14556(17)
N2A N 0.6805(2) 0.8339(2) -0.22568(18)
B1A B 0.7012(3) 0.7755(3) -0.3229(3)
N4A N 0.5743(2) 0.8176(2) -0.35116(17)
N3A N 0.4839(2) 0.80556(18) -0.28384(17)
N5A N 0.6793(2) 0.6156(2) -0.22920(18)
N6A N 0.7486(2) 0.6496(2) -0.30052(19)
H1A H 0.75300 0.79690 -0.37830
C9A C 0.8505(3) 0.5583(3) -0.3378(3)
C8A C 0.8462(4) 0.4650(3) -0.2899(3)
C7A C 0.7399(3) 0.5038(3) -0.2234(3)
H8A H 0.71280 0.45920 -0.17990
H9A H 0.90390 0.39100 -0.30080
H10A H 0.91310 0.55850 -0.38750
C10A C 0.4445(3) 0.6354(2) -0.1713(2)
N7A N 0.4020(2) 0.5785(2) -0.18188(18)
Mn1A Mn 0.37840(4) 0.42865(3) -0.19038(3)
N8A N 0.4174(2) 0.3814(2) -0.04164(19)
N10A N 0.3830(2) 0.44010(19) -0.35428(17)
C13A C 0.2874(3) 0.5090(2) -0.3965(2)
H11A H 0.21520 0.55590 -0.35630
C14A C 0.2914(3) 0.5136(3) -0.4970(2)
H12A H 0.22320 0.56220 -0.52400
C15A C 0.3982(3) 0.4449(3) -0.5560(2)
H13A H 0.40310 0.44620 -0.62390
C16A C 0.4985(3) 0.3737(3) -0.5142(2)
H14A H 0.57180 0.32730 -0.55340
C17A C 0.4877(3) 0.3728(2) -0.4124(2)
C18A C 0.5908(3) 0.2985(2) -0.3608(2)
N11A N 0.5699(2) 0.3120(2) -0.26232(18)
N12A N 0.1744(2) 0.5076(2) -0.15276(18)
C23A C 0.1056(3) 0.6185(3) -0.1393(2)
H19A H 0.14450 0.66430 -0.14540
C24A C -0.0213(3) 0.6664(3) -0.1167(3)
H20A H -0.06670 0.74330 -0.10850
C25A C -0.0788(3) 0.5997(4) -0.1067(3)
H21A H -0.16380 0.63050 -0.09140
C26A C -0.0094(3) 0.4858(3) -0.1196(3)
H22A H -0.04740 0.43910 -0.11250
C27A C 0.1172(3) 0.4417(3) -0.1432(2)
C28A C 0.1984(3) 0.3200(3) -0.1603(2)
N13A N 0.3188(2) 0.2898(2) -0.18459(18)
C32A C 0.3944(4) 0.1811(3) -0.2017(3)
C31A C 0.3560(4) 0.0996(3) -0.1949(3)
C30A C 0.2337(5) 0.1304(3) -0.1686(3)
C29A C 0.1526(4) 0.2421(3) -0.1518(3)
H23A H 0.06870 0.26450 -0.13510
H24A H 0.20480 0.07690 -0.16200
H25A H 0.41180 0.02530 -0.20790
H26A H 0.47800 0.15990 -0.21930
C22A C 0.6602(3) 0.2464(3) -0.2126(3)
C21A C 0.7711(3) 0.1654(3) -0.2573(3)
C20A C 0.7920(3) 0.1522(3) -0.3572(3)
C19A C 0.7017(3) 0.2198(3) -0.4101(3)
H15A H 0.71500 0.21270 -0.47810
H16A H 0.86630 0.09810 -0.38910
H17A H 0.83080 0.12050 -0.22040
H18A H 0.64710 0.25630 -0.14500
C12A C 0.3712(3) 0.8316(2) -0.0829(2)
N9A N 0.2824(3) 0.8925(3) -0.0356(2)
C4A C 0.3826(3) 0.8543(2) -0.3230(2)
H5A H 0.30670 0.85850 -0.29280
C5A C 0.4066(3) 0.8979(3) -0.4153(2)
H6A H 0.35190 0.93580 -0.45810
C6A C 0.5277(3) 0.8732(3) -0.4299(2)
H7A H 0.57090 0.89200 -0.48570
C3A C 0.7249(3) 0.8997(3) -0.2018(3)
C2A C 0.6785(3) 0.9292(3) -0.1042(3)
C1A C 0.6043(3) 0.8764(2) -0.0714(2)
H2A H 0.56060 0.88030 -0.00770
H3A H 0.69370 0.97460 -0.06810
H4A H 0.77850 0.92210 -0.24400
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Fe1 N1 1.967 1_555 1_555
Mn1 N7 2.181 1_555 1_555
N1 N2 1.362 1_555 1_555
N2 B1 1.544 1_555 1_555
N3 Fe1 1.981 1_555 1_555
N4 N3 1.367 1_555 1_555
N5 Fe1 1.965 1_555 1_555
N6 N5 1.360 1_555 1_555
N7 C10 1.144 1_555 1_555
N8 Mn1 2.182 1_555 1_555
N9 C12 1.144 1_555 1_555
N10 Mn1 2.253 1_555 1_555
N11 Mn1 2.253 1_555 1_555
N12 Mn1 2.229 1_555 1_555
N13 Mn1 2.290 1_555 1_555
B1 N4 1.539 1_555 1_555
H1 B1 1.005 1_555 1_555
C1 N1 1.343 1_555 1_555
H2 C1 0.930 1_555 1_555
C2 C1 1.387 1_555 1_555
H3 C2 0.929 1_555 1_555
C3 N2 1.333 1_555 1_555
H4 C3 0.931 1_555 1_555
C4 N3 1.332 1_555 1_555
H5 C4 0.931 1_555 1_555
C5 C4 1.386 1_555 1_555
H6 C5 0.930 1_555 1_555
C6 N4 1.338 1_555 1_555
H7 C6 0.930 1_555 1_555
C7 N5 1.343 1_555 1_555
H8 C7 0.930 1_555 1_555
C8 C7 1.357 1_555 1_555
H9 C8 0.929 1_555 1_555
C9 N6 1.351 1_555 1_555
H10 C9 0.929 1_555 1_555
C10 Fe1 1.927 1_555 1_555
C11 Fe1 1.911 1_555 1_555
C12 Fe1 1.924 1_555 1_555
C13 N10 1.339 1_555 1_555
H11 C13 0.930 1_555 1_555
C14 C13 1.380 1_555 1_555
H12 C14 0.930 1_555 1_555
C15 C14 1.370 1_555 1_555
H13 C15 0.930 1_555 1_555
C16 C15 1.382 1_555 1_555
H14 C16 0.930 1_555 1_555
C17 N10 1.345 1_555 1_555
C18 N11 1.351 1_555 1_555
C19 C18 1.386 1_555 1_555
H15 C19 0.930 1_555 1_555
C20 C19 1.380 1_555 1_555
H16 C20 0.930 1_555 1_555
C21 C20 1.370 1_555 1_555
H17 C21 0.930 1_555 1_555
C22 N11 1.346 1_555 1_555
H18 C22 0.930 1_555 1_555
C23 N12 1.349 1_555 1_555
H19 C23 0.930 1_555 1_555
C24 C23 1.387 1_555 1_555
H20 C24 0.931 1_555 1_555
C25 C24 1.362 1_555 1_555
H21 C25 0.930 1_555 1_555
C26 C25 1.382 1_555 1_555
H22 C26 0.931 1_555 1_555
C27 N12 1.350 1_555 1_555
C28 N13 1.339 1_555 1_555
C29 C28 1.388 1_555 1_555
H23 C29 0.930 1_555 1_555
C30 C29 1.386 1_555 1_555
H24 C30 0.929 1_555 1_555
C31 C30 1.361 1_555 1_555
H25 C31 0.931 1_555 1_555
C32 N13 1.343 1_555 1_555
H26 C32 0.930 1_555 1_555
N14 C33 0.937 1_555 1_555
C33 C34 1.930 1_555 1_555
C34 H27 0.961 1_555 1_555
H28 C34 0.960 1_555 1_555
H29 C34 0.959 1_555 1_555
N15 C35 1.109 1_555 1_555
C35 C36 1.418 1_555 1_555
C36 H30 0.959 1_555 1_555
H31 C36 0.960 1_555 1_555
H32 C36 0.960 1_555 1_555
O1 Cl1 1.416 1_555 1_555
O2 Cl1 1.388 1_555 1_555
O3 Cl1 1.393 1_555 1_555
O4 Cl1 1.367 1_555 1_555
C11A N8 1.150 1_555 1_555
Fe1A C11A 1.911 1_555 1_555
N1A Fe1A 1.967 1_555 1_555
N2A N1A 1.362 1_555 1_555
B1A N2A 1.544 1_555 1_555
N4A B1A 1.539 1_555 1_555
N3A Fe1A 1.981 1_555 1_555
N5A Fe1A 1.965 1_555 1_555
N6A B1A 1.539 1_555 1_555
H1A B1A 1.005 1_555 1_555
C9A N6A 1.351 1_555 1_555
C8A C9A 1.377 1_555 1_555
C7A N5A 1.343 1_555 1_555
H8A C7A 0.930 1_555 1_555
H9A C8A 0.929 1_555 1_555
H10A C9A 0.929 1_555 1_555
C10A Fe1A 1.927 1_555 1_555
N7A C10A 1.144 1_555 1_555
Mn1A N7A 2.181 1_555 1_555
N8A C11 1.150 1_555 1_555
N10A Mn1A 2.253 1_555 1_555
C13A N10A 1.339 1_555 1_555
H11A C13A 0.930 1_555 1_555
C14A C13A 1.380 1_555 1_555
H12A C14A 0.930 1_555 1_555
C15A C14A 1.370 1_555 1_555
H13A C15A 0.930 1_555 1_555
C16A C15A 1.382 1_555 1_555
H14A C16A 0.930 1_555 1_555
C17A N10A 1.345 1_555 1_555
C18A C17A 1.492 1_555 1_555
N11A Mn1A 2.253 1_555 1_555
N12A Mn1A 2.229 1_555 1_555
C23A N12A 1.349 1_555 1_555
H19A C23A 0.930 1_555 1_555
C24A C23A 1.387 1_555 1_555
H20A C24A 0.931 1_555 1_555
C25A C24A 1.362 1_555 1_555
H21A C25A 0.930 1_555 1_555
C26A C25A 1.382 1_555 1_555
H22A C26A 0.931 1_555 1_555
C27A N12A 1.350 1_555 1_555
C28A C27A 1.493 1_555 1_555
N13A Mn1A 2.290 1_555 1_555
C32A N13A 1.343 1_555 1_555
C31A C32A 1.369 1_555 1_555
C30A C31A 1.361 1_555 1_555
C29A C28A 1.388 1_555 1_555
H23A C29A 0.930 1_555 1_555
H24A C30A 0.929 1_555 1_555
H25A C31A 0.931 1_555 1_555
H26A C32A 0.930 1_555 1_555
C22A N11A 1.346 1_555 1_555
C21A C22A 1.376 1_555 1_555
C20A C21A 1.370 1_555 1_555
C19A C18A 1.386 1_555 1_555
H15A C19A 0.930 1_555 1_555
H16A C20A 0.930 1_555 1_555
H17A C21A 0.930 1_555 1_555
H18A C22A 0.930 1_555 1_555
C12A Fe1A 1.924 1_555 1_555
N9A C12A 1.144 1_555 1_555
C4A N3A 1.332 1_555 1_555
H5A C4A 0.931 1_555 1_555
C5A C4A 1.386 1_555 1_555
H6A C5A 0.930 1_555 1_555
C6A N4A 1.338 1_555 1_555
H7A C6A 0.930 1_555 1_555
C3A N2A 1.333 1_555 1_555
C2A C3A 1.378 1_555 1_555
C1A N1A 1.343 1_555 1_555
H2A C1A 0.930 1_555 1_555
H3A C2A 0.929 1_555 1_555
H4A C3A 0.931 1_555 1_555
N6 B1 1.539 1_555 1_555
C2 C3 1.378 1_555 1_555
C5 C6 1.364 1_555 1_555
C8 C9 1.377 1_555 1_555
C16 C17 1.389 1_555 1_555
C17 C18 1.492 1_555 1_555
C21 C22 1.376 1_555 1_555
C26 C27 1.386 1_555 1_555
C27 C28 1.493 1_555 1_555
C31 C32 1.369 1_555 1_555
N4A N3A 1.367 1_555 1_555
N5A N6A 1.360 1_555 1_555
C8A C7A 1.357 1_555 1_555
Mn1A N8A 2.182 1_555 1_555
C16A C17A 1.389 1_555 1_555
C18A N11A 1.351 1_555 1_555
C26A C27A 1.386 1_555 1_555
C28A N13A 1.339 1_555 1_555
C30A C29A 1.386 1_555 1_555
C20A C19A 1.380 1_555 1_555
C5A C6A 1.364 1_555 1_555
C2A C1A 1.387 1_555 1_555
#END

data_CSD_CIF_BAVHAI
_audit_creation_date 2004-01-20
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD BAVHAI
_database_code_depnum_ccdc_archive 'CCDC 701695'
_chemical_formula_sum 'C56 H108 Lu4 O2 Si4'
_chemical_formula_moiety
;
C52 H100 Lu4 O1 Si4,C4 H8 O1
;
_journal_coden_Cambridge 579
_journal_volume 22
_journal_year 2003
_journal_page_first 1171
_journal_name_full 'Organometallics '
loop_
_publ_author_name
"O.Tardif"
"M.Nishiura"
"Z.Hou"
_chemical_name_systematic
;
(μ₄-Hydrido)-(μ₃-hydrido)-hexakis(μ₂-hydrido)-tetrakis(η⁵-trimethy
lsilyl-tetramethylcyclopentadienyl)-tetrahydrofuran-tetra-lutetium 
tetrahydrofuran solvate
;
_cell_volume   3321.172
_exptl_crystal_colour 'colorless'
_exptl_crystal_density_diffrn 1.624
_diffrn_ambient_temperature 173
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.037
_refine_ls_wR_factor_gt 0.037
_symmetry_cell_setting triclinic
_symmetry_space_group_name_H-M 'P -1'
_symmetry_Int_Tables_number 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,-z
_cell_length_a 13.0961(10)
_cell_length_b 15.9331(12)
_cell_length_c 16.2020(13)
_cell_angle_alpha 91.350(1)
_cell_angle_beta 100.666(1)
_cell_angle_gamma 90.411(1)
_cell_formula_units_Z 2
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
Lu 1.86
O 0.68
Si 1.20
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Lu1 Lu 0.9693(1) 0.7455(1) 0.2400(1)
Lu2 Lu 0.7548(1) 0.7767(1) 0.3489(1)
Lu3 Lu 0.7361(1) 0.8525(1) 0.1588(1)
Lu4 Lu 0.7231(1) 0.6440(1) 0.1858(1)
Si1 Si 1.1566(1) 0.5684(1) 0.3315(1)
Si2 Si 0.4861(1) 0.8324(1) 0.4117(1)
Si3 Si 0.8298(1) 1.0822(1) 0.1336(1)
Si4 Si 0.7080(2) 0.4096(1) 0.2617(2)
O1 O 0.9552(3) 0.7120(3) 0.0950(3)
O2 O 0.6901(7) 0.8653(6) 0.7006(6)
C1 C 1.1442(4) 0.6818(4) 0.3035(4)
C2 C 1.1308(4) 0.7497(4) 0.3609(4)
C3 C 1.1328(4) 0.8237(4) 0.3193(4)
C4 C 1.1538(4) 0.8091(4) 0.2401(4)
C5 C 1.1634(4) 0.7221(4) 0.2289(4)
C6 C 1.1232(4) 0.7403(4) 0.4501(4)
C7 C 1.1209(5) 0.9114(4) 0.3562(4)
C8 C 1.1775(4) 0.8755(4) 0.1794(4)
C9 C 1.1981(4) 0.6764(4) 0.1546(4)
C10 C 1.1321(6) 0.4973(5) 0.2404(5)
C11 C 1.0614(4) 0.5395(4) 0.3990(4)
C12 C 1.2926(4) 0.5488(4) 0.3886(4)
C13 C 0.9624(6) 0.7701(5) 0.0293(5)
C14 C 0.9432(8) 0.7263(6) -0.0482(5)
C15 C 0.9484(6) 0.6349(5) -0.0342(5)
C16 C 0.9279(6) 0.6309(5) 0.0552(4)
C17 C 0.6321(4) 0.8167(4) 0.4481(3)
C18 C 0.7127(4) 0.8787(4) 0.4633(4)
C19 C 0.8051(4) 0.8370(4) 0.4993(4)
C20 C 0.7804(4) 0.7512(4) 0.5069(4)
C21 C 0.6741(5) 0.7384(4) 0.4762(4)
C22 C 0.7075(4) 0.9710(4) 0.4508(4)
C23 C 0.9104(4) 0.8795(5) 0.5330(4)
C24 C 0.8551(5) 0.6801(4) 0.5447(4)
C25 C 0.6150(5) 0.6555(4) 0.4781(4)
C26 C 0.4334(5) 0.7655(5) 0.3244(5)
C27 C 0.4525(4) 0.9418(4) 0.3783(4)
C28 C 0.4172(4) 0.8085(5) 0.4994(4)
C29 C 0.7264(4) 1.0022(4) 0.1053(4)
C30 C 0.6370(4) 0.9934(4) 0.1432(4)
C31 C 0.5685(4) 0.9335(4) 0.0960(4)
C32 C 0.6115(5) 0.9039(4) 0.0244(4)
C33 C 0.7092(4) 0.9484(4) 0.0328(4)
C34 C 0.6129(5) 1.0434(4) 0.2166(4)
C35 C 0.4608(4) 0.9080(4) 0.1102(4)
C36 C 0.5605(6) 0.8453(4) -0.0444(4)
C37 C 0.7752(5) 0.9399(4) -0.0376(4)
C38 C 0.9527(5) 1.0535(5) 0.0987(5)
C39 C 0.8639(7) 1.0992(6) 0.2484(5)
C40 C 0.7808(5) 1.1812(4) 0.0824(5)
C41 C 0.6615(5) 0.4906(4) 0.1803(4)
C42 C 0.6971(5) 0.5013(4) 0.1023(4)
C43 C 0.6322(4) 0.5587(4) 0.0543(4)
C44 C 0.5546(4) 0.5814(4) 0.0997(4)
C45 C 0.5705(4) 0.5400(4) 0.1756(4)
C46 C 0.7858(5) 0.4534(4) 0.0748(5)
C47 C 0.6343(5) 0.5847(4) -0.0339(4)
C48 C 0.4638(5) 0.6387(4) 0.0663(5)
C49 C 0.4994(5) 0.5415(5) 0.2396(4)
C50 C 0.7019(10) 0.4470(6) 0.3685(6)
C51 C 0.8438(6) 0.3771(6) 0.2640(6)
C52 C 0.6202(6) 0.3175(5) 0.2357(6)
C53 C 0.7976(7) 0.8317(8) 0.7428(7)
C54 C 0.7800(7) 0.7588(7) 0.7696(7)
C55 C 0.6921(9) 0.7274(7) 0.7482(8)
C56 C 0.6260(8) 0.7866(8) 0.7063(7)
H1 H 0.8110(41) 0.749(4) 0.249(3)
H2 H 0.681(4) 0.761(4) 0.224(3)
H3 H 0.754(4) 0.884(4) 0.297(4)
H4 H 0.744(4) 0.734(1) 0.121(3)
H5 H 0.742(4) 0.653(4) 0.338(4)
H6 H 0.941(4) 0.743(4) 0.353(4)
H7 H 0.924(4) 0.855(3) 0.187(4)
H8 H 0.892(4) 0.607(3) 0.222(4)
H9 H 1.11330 0.79440 0.47450
H10 H 1.18600 0.71620 0.47980
H11 H 1.06520 0.70420 0.45390
H12 H 1.07780 0.94440 0.31500
H13 H 1.18810 0.93770 0.37190
H14 H 1.08910 0.90700 0.40470
H15 H 1.25010 0.88990 0.19220
H16 H 1.13720 0.92460 0.18510
H17 H 1.16000 0.85350 0.12300
H18 H 1.21840 0.71690 0.11760
H19 H 1.14160 0.64260 0.12470
H20 H 1.25600 0.64120 0.17500
H21 H 1.13030 0.44050 0.25870
H22 H 1.18660 0.50360 0.20870
H23 H 1.06660 0.51040 0.20590
H24 H 0.99350 0.55840 0.37390
H25 H 1.08190 0.56570 0.45350
H26 H 1.05980 0.47970 0.40430
H27 H 1.29650 0.49310 0.41020
H28 H 1.31060 0.58890 0.43410
H29 H 1.34030 0.55430 0.35060
H30 H 0.91190 0.81420 0.02940
H31 H 1.03120 0.79570 0.03860
H32 H 0.99450 0.74240 -0.08120
H33 H 0.87500 0.74030 -0.07910
H34 H 1.01630 0.61300 -0.03820
H35 H 0.89550 0.60440 -0.07360
H36 H 0.85520 0.61810 0.05440
H37 H 0.96970 0.58760 0.08560
H38 H 0.69020 0.99840 0.49950
H39 H 0.65530 0.98270 0.40260
H40 H 0.77380 0.99150 0.44210
H41 H 0.92640 0.91830 0.49260
H42 H 0.96340 0.83780 0.54290
H43 H 0.90740 0.90920 0.58460
H44 H 0.82280 0.64820 0.58260
H45 H 0.91900 0.70470 0.57460
H46 H 0.86940 0.64390 0.50030
H47 H 0.65380 0.61050 0.45920
H48 H 0.54820 0.65850 0.44200
H49 H 0.60580 0.64540 0.53440
H50 H 0.46500 0.77900 0.27740
H51 H 0.35970 0.77340 0.30990
H52 H 0.44720 0.70810 0.33880
H53 H 0.48510 0.95510 0.33180
H54 H 0.47670 0.98040 0.42420
H55 H 0.37850 0.94620 0.36180
H56 H 0.34350 0.81310 0.48030
H57 H 0.43940 0.84770 0.54520
H58 H 0.43310 0.75250 0.51790
H59 H 0.63590 1.10040 0.21370
H60 H 0.64820 1.01960 0.26780
H61 H 0.53930 1.04220 0.21530
H62 H 0.45480 0.92210 0.16700
H63 H 0.45080 0.84860 0.10050
H64 H 0.40890 0.93730 0.07220
H65 H 0.50690 0.87430 -0.08110
H66 H 0.53060 0.79850 -0.02080
H67 H 0.61140 0.82550 -0.07560
H68 H 0.75700 0.88830 -0.06870
H69 H 0.84770 0.93980 -0.01270
H70 H 0.76130 0.98630 -0.07450
H71 H 1.00440 1.09760 0.11890
H72 H 0.94090 1.05230 0.03850
H73 H 0.97630 1.00190 0.12060
H74 H 0.80410 1.11890 0.26910
H75 H 0.91910 1.14010 0.26140
H76 H 0.88620 1.04720 0.27450
H77 H 0.71640 1.19590 0.09890
H78 H 0.76980 1.17330 0.02260
H79 H 0.83100 1.22540 0.09940
H80 H 0.78560 0.46310 0.01670
H81 H 0.77690 0.39440 0.08280
H82 H 0.85090 0.47240 0.10780
H83 H 0.68160 0.54970 -0.05740
H84 H 0.65700 0.64220 -0.03330
H85 H 0.56590 0.57880 -0.06730
H86 H 0.40400 0.60510 0.04220
H87 H 0.48260 0.67400 0.02410
H88 H 0.44780 0.67300 0.11150
H89 H 0.45300 0.58800 0.22920
H90 H 0.54050 0.54730 0.29500
H91 H 0.45980 0.49010 0.23500
H92 H 0.63060 0.45530 0.37320
H93 H 0.73960 0.49920 0.38000
H94 H 0.73220 0.40620 0.40800
H95 H 0.86580 0.34210 0.31120
H96 H 0.88810 0.42590 0.26870
H97 H 0.84810 0.34630 0.21320
H98 H 0.64860 0.27090 0.26840
H99 H 0.61330 0.30330 0.17710
H100 H 0.55320 0.33060 0.24810
H101 H 0.84370 0.82760 0.70260
H102 H 0.82940 0.86860 0.78890
H103 H 0.82920 0.72030 0.75190
H104 H 0.79550 0.76200 0.83040
H105 H 0.66620 0.70930 0.79730
H106 H 0.69490 0.67870 0.71180
H107 H 0.57040 0.79880 0.73660
H108 H 0.59540 0.76560 0.65050
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Lu1 O1 2.370 1_555 1_555
Lu2 C17 2.548 1_555 1_555
Lu3 C29 2.553 1_555 1_555
Lu4 C41 2.563 1_555 1_555
Si1 C1 1.874 1_555 1_555
Si2 C17 1.914 1_555 1_555
Si3 C29 1.840 1_555 1_555
Si4 C41 1.889 1_555 1_555
O1 C13 1.443 1_555 1_555
O2 C53 1.552 1_555 1_555
C1 Lu1 2.558 1_555 1_555
C2 Lu1 2.602 1_555 1_555
C3 Lu1 2.580 1_555 1_555
C4 Lu1 2.613 1_555 1_555
C5 Lu1 2.610 1_555 1_555
C6 C2 1.478 1_555 1_555
C7 C3 1.527 1_555 1_555
C8 C4 1.530 1_555 1_555
C9 C5 1.534 1_555 1_555
C10 Si1 1.818 1_555 1_555
C11 Si1 1.866 1_555 1_555
C12 Si1 1.881 1_555 1_555
C13 C14 1.402 1_555 1_555
C14 C15 1.479 1_555 1_555
C15 C16 1.524 1_555 1_555
C16 O1 1.443 1_555 1_555
C17 C18 1.424 1_555 1_555
C18 Lu2 2.575 1_555 1_555
C19 Lu2 2.565 1_555 1_555
C20 Lu2 2.562 1_555 1_555
C21 Lu2 2.569 1_555 1_555
C22 C18 1.490 1_555 1_555
C23 C19 1.533 1_555 1_555
C24 C20 1.563 1_555 1_555
C25 C21 1.530 1_555 1_555
C26 Si2 1.781 1_555 1_555
C27 Si2 1.869 1_555 1_555
C28 Si2 1.864 1_555 1_555
C29 C30 1.427 1_555 1_555
C30 Lu3 2.595 1_555 1_555
C31 Lu3 2.607 1_555 1_555
C32 Lu3 2.620 1_555 1_555
C33 Lu3 2.552 1_555 1_555
C34 C30 1.499 1_555 1_555
C35 C31 1.524 1_555 1_555
C36 C32 1.492 1_555 1_555
C37 C33 1.557 1_555 1_555
C38 Si3 1.859 1_555 1_555
C39 Si3 1.844 1_555 1_555
C40 Si3 1.862 1_555 1_555
C41 C42 1.439 1_555 1_555
C42 Lu4 2.606 1_555 1_555
C43 Lu4 2.589 1_555 1_555
C44 Lu4 2.564 1_555 1_555
C45 Lu4 2.566 1_555 1_555
C46 C42 1.523 1_555 1_555
C47 C43 1.502 1_555 1_555
C48 C44 1.530 1_555 1_555
C49 C45 1.516 1_555 1_555
C50 Si4 1.833 1_555 1_555
C51 Si4 1.850 1_555 1_555
C52 Si4 1.849 1_555 1_555
C53 C54 1.284 1_555 1_555
C54 C55 1.238 1_555 1_555
C55 C56 1.387 1_555 1_555
C56 O2 1.518 1_555 1_555
H1 Lu1 2.106 1_555 1_555
H2 Lu2 2.083 1_555 1_555
H3 Lu2 1.922 1_555 1_555
H4 Lu3 1.980 1_555 1_555
H5 Lu2 1.978 1_555 1_555
H6 Lu1 1.935 1_555 1_555
H7 Lu1 2.008 1_555 1_555
H8 Lu1 2.410 1_555 1_555
H9 C6 0.959 1_555 1_555
H10 C6 0.960 1_555 1_555
H11 C6 0.961 1_555 1_555
H12 C7 0.960 1_555 1_555
H13 C7 0.960 1_555 1_555
H14 C7 0.959 1_555 1_555
H15 C8 0.960 1_555 1_555
H16 C8 0.959 1_555 1_555
H17 C8 0.957 1_555 1_555
H18 C9 0.960 1_555 1_555
H19 C9 0.960 1_555 1_555
H20 C9 0.960 1_555 1_555
H21 C10 0.960 1_555 1_555
H22 C10 0.959 1_555 1_555
H23 C10 0.960 1_555 1_555
H24 C11 0.960 1_555 1_555
H25 C11 0.959 1_555 1_555
H26 C11 0.959 1_555 1_555
H27 C12 0.960 1_555 1_555
H28 C12 0.958 1_555 1_555
H29 C12 0.960 1_555 1_555
H30 C13 0.969 1_555 1_555
H31 C13 0.971 1_555 1_555
H32 C14 0.970 1_555 1_555
H33 C14 0.970 1_555 1_555
H34 C15 0.970 1_555 1_555
H35 C15 0.970 1_555 1_555
H36 C16 0.970 1_555 1_555
H37 C16 0.969 1_555 1_555
H38 C22 0.957 1_555 1_555
H39 C22 0.961 1_555 1_555
H40 C22 0.961 1_555 1_555
H41 C23 0.960 1_555 1_555
H42 C23 0.959 1_555 1_555
H43 C23 0.958 1_555 1_555
H44 C24 0.960 1_555 1_555
H45 C24 0.962 1_555 1_555
H46 C24 0.958 1_555 1_555
H47 C25 0.958 1_555 1_555
H48 C25 0.960 1_555 1_555
H49 C25 0.959 1_555 1_555
H50 C26 0.959 1_555 1_555
H51 C26 0.960 1_555 1_555
H52 C26 0.959 1_555 1_555
H53 C27 0.959 1_555 1_555
H54 C27 0.959 1_555 1_555
H55 C27 0.960 1_555 1_555
H56 C28 0.961 1_555 1_555
H57 C28 0.960 1_555 1_555
H58 C28 0.960 1_555 1_555
H59 C34 0.960 1_555 1_555
H60 C34 0.960 1_555 1_555
H61 C34 0.960 1_555 1_555
H62 C35 0.960 1_555 1_555
H63 C35 0.960 1_555 1_555
H64 C35 0.960 1_555 1_555
H65 C36 0.961 1_555 1_555
H66 C36 0.959 1_555 1_555
H67 C36 0.959 1_555 1_555
H68 C37 0.959 1_555 1_555
H69 C37 0.960 1_555 1_555
H70 C37 0.959 1_555 1_555
H71 C38 0.980 1_555 1_555
H72 C38 0.959 1_555 1_555
H73 C38 0.935 1_555 1_555
H74 C39 0.959 1_555 1_555
H75 C39 0.960 1_555 1_555
H76 C39 0.962 1_555 1_555
H77 C40 0.960 1_555 1_555
H78 C40 0.958 1_555 1_555
H79 C40 0.960 1_555 1_555
H80 C46 0.957 1_555 1_555
H81 C46 0.961 1_555 1_555
H82 C46 0.961 1_555 1_555
H83 C47 0.960 1_555 1_555
H84 C47 0.960 1_555 1_555
H85 C47 0.960 1_555 1_555
H86 C48 0.961 1_555 1_555
H87 C48 0.961 1_555 1_555
H88 C48 0.958 1_555 1_555
H89 C49 0.960 1_555 1_555
H90 C49 0.959 1_555 1_555
H91 C49 0.960 1_555 1_555
H92 C50 0.961 1_555 1_555
H93 C50 0.961 1_555 1_555
H94 C50 0.959 1_555 1_555
H95 C51 0.959 1_555 1_555
H96 C51 0.960 1_555 1_555
H97 C51 0.959 1_555 1_555
H98 C52 0.959 1_555 1_555
H99 C52 0.958 1_555 1_555
H100 C52 0.959 1_555 1_555
H101 C53 0.968 1_555 1_555
H102 C53 0.968 1_555 1_555
H103 C54 0.969 1_555 1_555
H104 C54 0.968 1_555 1_555
H105 C55 0.970 1_555 1_555
H106 C55 0.969 1_555 1_555
H107 C56 0.969 1_555 1_555
H108 C56 0.969 1_555 1_555
Lu2 H1 1.941 1_555 1_555
Lu2 H6 2.490 1_555 1_555
Lu3 H2 2.025 1_555 1_555
Lu3 H1 2.329 1_555 1_555
Lu3 H3 2.252 1_555 1_555
Lu3 H7 2.418 1_555 1_555
Lu4 H1 2.151 1_555 1_555
Lu4 H5 2.433 1_555 1_555
Lu4 H2 2.061 1_555 1_555
Lu4 H4 1.845 1_555 1_555
Lu4 H8 2.267 1_555 1_555
C1 C2 1.443 1_555 1_555
C1 C5 1.443 1_555 1_555
C2 C3 1.374 1_555 1_555
C3 C4 1.376 1_555 1_555
C4 C5 1.403 1_555 1_555
C17 C21 1.418 1_555 1_555
C18 C19 1.419 1_555 1_555
C19 C20 1.416 1_555 1_555
C20 C21 1.401 1_555 1_555
C29 C33 1.420 1_555 1_555
C30 C31 1.414 1_555 1_555
C31 C32 1.451 1_555 1_555
C32 C33 1.441 1_555 1_555
C41 C45 1.424 1_555 1_555
C42 C43 1.401 1_555 1_555
C43 C44 1.405 1_555 1_555
C44 C45 1.391 1_555 1_555
#END

data_CSD_CIF_BEFMEF
_audit_creation_date 2004-03-11
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD BEFMEF
_database_code_depnum_ccdc_archive 'CCDC 224705'
_chemical_formula_sum 'C42 H65 Cl1 N2 Ru1'
_chemical_formula_moiety
;
C37 H53 Cl1 N2 Ru1,C5 H12
;
_journal_coden_Cambridge 579
_journal_volume 22
_journal_year 2003
_journal_page_first 4322
_journal_name_full 'Organometallics '
loop_
_publ_author_name
"A.C.Hillier"
"W.J.Sommer"
"B.S.Yong"
"J.L.Petersen"
"L.Cavallo"
"S.P.Nolan"
_chemical_name_systematic
;
chloro-(1,3-bis(2,6-diisopropylphenyl)-4,5-dihydroimidazol-2-ylidene)-(η⁵-p
entamethylcyclopentadienyl)-ruthenium pentane solvate
;
_cell_volume   4047.146
_exptl_crystal_colour 'blue'
_exptl_crystal_density_diffrn 1.205
_exptl_crystal_description 'needles'
_diffrn_ambient_temperature 223
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.0279
_refine_ls_wR_factor_gt 0.0279
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'C c'
_symmetry_Int_Tables_number 9
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 x,-y,1/2+z
3 1/2+x,1/2+y,z
4 1/2+x,1/2-y,1/2+z
_cell_length_a 12.2250(12)
_cell_length_b 31.338(3)
_cell_length_c 10.5834(10)
_cell_angle_alpha 90
_cell_angle_beta 93.469(2)
_cell_angle_gamma 90
_cell_formula_units_Z 4
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
Cl 0.99
N 0.68
Ru 1.40
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Ru1 Ru 0.29335(2) 0.134758(6) 0.04013(2)
Cl1 Cl 0.19871(7) 0.16307(3) -0.14299(6)
N1 N 0.16932(19) 0.20269(7) 0.18632(18)
N2 N 0.0684(2) 0.14653(8) 0.1487(2)
C1 C 0.4109(3) 0.10182(11) 0.1643(3)
C2 C 0.3585(3) 0.07318(11) 0.0759(4)
C3 C 0.3856(3) 0.08619(12) -0.0503(3)
C4 C 0.4500(3) 0.12318(12) -0.0380(3)
C5 C 0.4628(3) 0.13350(11) 0.0953(3)
C6 C 0.4196(4) 0.0968(2) 0.3056(4)
H1 H 0.34760 0.09120 0.33550
H2 H 0.44880 0.12280 0.34420
H3 H 0.46810 0.07310 0.32840
C7 C 0.4528(3) 0.27629(9) 0.2692(3)
H4 H 0.51910 0.29100 0.28500
C8 C 0.2957(3) 0.03339(9) 0.1086(3)
H5 H 0.34490 0.01340 0.15300
H6 H 0.26480 0.02030 0.03140
H7 H 0.23710 0.04100 0.16220
C9 C 0.3478(4) 0.06377(18) -0.1685(4)
H8 H 0.39890 0.04110 -0.18570
H9 H 0.34410 0.08390 -0.23840
H10 H 0.27580 0.05170 -0.15880
C10 C 0.4968(4) 0.14865(18) -0.1407(4)
H11 H 0.57540 0.14420 -0.13900
H12 H 0.48170 0.17870 -0.12800
H13 H 0.46390 0.13960 -0.22200
C11 C 0.5311(3) 0.16971(15) 0.1488(4)
H14 H 0.50420 0.17840 0.22910
H15 H 0.52660 0.19360 0.09030
H16 H 0.60680 0.16060 0.16150
C12 C 0.1717(2) 0.16197(9) 0.1444(2)
C13 C -0.0123(3) 0.18012(10) 0.1706(3)
H17 H -0.06400 0.17100 0.23250
H18 H -0.05310 0.18830 0.09170
C14 C 0.0600(2) 0.21637(10) 0.2218(3)
H19 H 0.03870 0.24360 0.18180
H20 H 0.05720 0.21910 0.31380
C15 C 0.0364(3) 0.10242(9) 0.1405(3)
C16 C 0.0591(3) 0.07616(11) 0.2477(3)
C17 C 0.0249(4) 0.03367(12) 0.2383(4)
H21 H 0.03920 0.01520 0.30730
C18 C -0.0294(4) 0.01837(13) 0.1301(5)
H22 H -0.04980 -0.01050 0.12550
C19 C -0.0539(3) 0.04439(12) 0.0296(4)
H23 H -0.09270 0.03340 -0.04270
C20 C -0.0221(3) 0.08757(10) 0.0322(3)
C21 C 0.1145(3) 0.09359(12) 0.3692(3)
H24 H 0.17120 0.11410 0.34540
C22 C 0.0338(5) 0.11765(18) 0.4472(4)
H25 H 0.00530 0.14210 0.39950
H26 H 0.07090 0.12730 0.52560
H27 H -0.02620 0.09890 0.46600
C23 C 0.1712(5) 0.05979(15) 0.4550(4)
H28 H 0.21190 0.07370 0.52490
H29 H 0.22100 0.04320 0.40660
H30 H 0.11650 0.04100 0.48780
C24 C -0.0563(3) 0.11623(12) -0.0781(3)
H31 H -0.01370 0.14300 -0.06860
C25 C -0.1783(3) 0.12771(14) -0.0770(4)
H32 H -0.22190 0.10190 -0.08490
H33 H -0.19800 0.14660 -0.14730
H34 H -0.19210 0.14190 0.00200
C26 C -0.0340(4) 0.09682(15) -0.2074(3)
H35 H 0.04250 0.08870 -0.20810
H36 H -0.05070 0.11770 -0.27340
H37 H -0.07970 0.07180 -0.22240
C27 C 0.2642(2) 0.22871(10) 0.2161(2)
C28 C 0.3163(3) 0.22676(10) 0.3388(2)
C29 C 0.4114(3) 0.25063(12) 0.3624(3)
H38 H 0.44830 0.24940 0.44280
C30 C 0.3963(3) 0.27985(12) 0.1548(3)
H39 H 0.42240 0.29850 0.09380
C31 C 0.3012(3) 0.25671(10) 0.1257(3)
C32 C 0.2654(3) 0.20361(13) 0.4474(3)
H40 H 0.21220 0.18240 0.41130
C33 C 0.2030(4) 0.23652(17) 0.5251(3)
H41 H 0.15100 0.25190 0.46910
H42 H 0.25470 0.25650 0.56540
H43 H 0.16400 0.22180 0.58920
C34 C 0.3483(4) 0.18054(16) 0.5368(3)
H44 H 0.39560 0.16300 0.48800
H45 H 0.30970 0.16260 0.59430
H46 H 0.39220 0.20140 0.58510
C35 C 0.2355(3) 0.26553(12) 0.0019(3)
H47 H 0.18040 0.24260 -0.01150
C36 C 0.1738(4) 0.30812(15) 0.0159(5)
H48 H 0.13070 0.30680 0.08980
H49 H 0.12570 0.31300 -0.05900
H50 H 0.22630 0.33130 0.02570
C37 C 0.3050(4) 0.26648(17) -0.1116(4)
H51 H 0.35680 0.28990 -0.10270
H52 H 0.25820 0.27040 -0.18800
H53 H 0.34440 0.23980 -0.11680
C38 C 0.7215(15) 0.0684(7) 0.255(2)
H54 H 0.76720 0.07190 0.18400
H55 H 0.76380 0.07500 0.33310
H56 H 0.65920 0.08750 0.24530
C39 C 0.679(3) 0.0201(8) 0.260(3)
H57 H 0.73930 0.00160 0.29130
H58 H 0.62040 0.01810 0.31860
C40 C 0.636(2) 0.0047(9) 0.131(3)
H59 H 0.68510 0.01520 0.06720
H60 H 0.56380 0.01710 0.11120
C41 C 0.628(3) -0.0447(10) 0.119(2)
H61 H 0.55160 -0.05440 0.11170
H62 H 0.66760 -0.05930 0.18930
C42 C 0.685(2) -0.0501(12) -0.008(3)
H63 H 0.76310 -0.05400 0.01030
H64 H 0.67250 -0.02480 -0.05950
H65 H 0.65500 -0.07480 -0.05260
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Ru1 Cl1 2.369 1_555 1_555
N1 C12 1.352 1_555 1_555
N2 C12 1.356 1_555 1_555
C1 Ru1 2.152 1_555 1_555
C2 Ru1 2.113 1_555 1_555
C3 Ru1 2.153 1_555 1_555
C4 Ru1 2.162 1_555 1_555
C5 Ru1 2.118 1_555 1_555
C6 C1 1.501 1_555 1_555
H1 C6 0.969 1_555 1_555
H2 C6 0.970 1_555 1_555
H3 C6 0.972 1_555 1_555
C7 H4 0.939 1_555 1_555
C8 C2 1.515 1_555 1_555
H5 C8 0.970 1_555 1_555
H6 C8 0.970 1_555 1_555
H7 C8 0.970 1_555 1_555
C9 C3 1.484 1_555 1_555
H8 C9 0.970 1_555 1_555
H9 C9 0.971 1_555 1_555
H10 C9 0.969 1_555 1_555
C10 C4 1.490 1_555 1_555
H11 C10 0.970 1_555 1_555
H12 C10 0.971 1_555 1_555
H13 C10 0.970 1_555 1_555
C11 C5 1.499 1_555 1_555
H14 C11 0.969 1_555 1_555
H15 C11 0.971 1_555 1_555
H16 C11 0.970 1_555 1_555
C12 Ru1 2.087 1_555 1_555
C13 N2 1.471 1_555 1_555
H17 C13 0.980 1_555 1_555
H18 C13 0.980 1_555 1_555
C14 N1 1.474 1_555 1_555
H19 C14 0.981 1_555 1_555
H20 C14 0.980 1_555 1_555
C15 N2 1.438 1_555 1_555
C16 C15 1.415 1_555 1_555
C17 C16 1.397 1_555 1_555
H21 C17 0.940 1_555 1_555
C18 C17 1.375 1_555 1_555
H22 C18 0.939 1_555 1_555
C19 C18 1.359 1_555 1_555
H23 C19 0.941 1_555 1_555
C20 C15 1.394 1_555 1_555
C21 C16 1.518 1_555 1_555
H24 C21 0.989 1_555 1_555
C22 C21 1.524 1_555 1_555
H25 C22 0.971 1_555 1_555
H26 C22 0.970 1_555 1_555
H27 C22 0.970 1_555 1_555
C23 C21 1.533 1_555 1_555
H28 C23 0.970 1_555 1_555
H29 C23 0.970 1_555 1_555
H30 C23 0.971 1_555 1_555
C24 C20 1.512 1_555 1_555
H31 C24 0.989 1_555 1_555
C25 C24 1.535 1_555 1_555
H32 C25 0.969 1_555 1_555
H33 C25 0.970 1_555 1_555
H34 C25 0.971 1_555 1_555
C26 C24 1.537 1_555 1_555
H35 C26 0.970 1_555 1_555
H36 C26 0.970 1_555 1_555
H37 C26 0.970 1_555 1_555
C27 N1 1.437 1_555 1_555
C28 C27 1.413 1_555 1_555
C29 C7 1.391 1_555 1_555
H38 C29 0.939 1_555 1_555
C30 C7 1.362 1_555 1_555
H39 C30 0.941 1_555 1_555
C31 C27 1.394 1_555 1_555
C32 C28 1.524 1_555 1_555
H40 C32 0.990 1_555 1_555
C33 C32 1.548 1_555 1_555
H41 C33 0.971 1_555 1_555
H42 C33 0.970 1_555 1_555
H43 C33 0.969 1_555 1_555
C34 C32 1.526 1_555 1_555
H44 C34 0.969 1_555 1_555
H45 C34 0.972 1_555 1_555
H46 C34 0.971 1_555 1_555
C35 C31 1.520 1_555 1_555
H47 C35 0.989 1_555 1_555
C36 C35 1.545 1_555 1_555
H48 C36 0.970 1_555 1_555
H49 C36 0.970 1_555 1_555
H50 C36 0.971 1_555 1_555
C37 C35 1.513 1_555 1_555
H51 C37 0.970 1_555 1_555
H52 C37 0.970 1_555 1_555
H53 C37 0.968 1_555 1_555
C38 H54 0.969 1_555 1_555
H55 C38 0.970 1_555 1_555
H56 C38 0.969 1_555 1_555
C39 C38 1.602 1_555 1_555
H57 C39 0.980 1_555 1_555
H58 C39 0.978 1_555 1_555
C40 C39 1.512 1_555 1_555
H59 C40 0.987 1_555 1_555
H60 C40 0.975 1_555 1_555
C41 C40 1.556 1_555 1_555
H61 C41 0.981 1_555 1_555
H62 C41 0.977 1_555 1_555
C42 C41 1.560 1_555 1_555
H63 C42 0.970 1_555 1_555
H64 C42 0.969 1_555 1_555
H65 C42 0.967 1_555 1_555
C1 C2 1.421 1_555 1_555
C1 C5 1.406 1_555 1_555
C2 C3 1.454 1_555 1_555
C3 C4 1.403 1_555 1_555
C4 C5 1.447 1_555 1_555
C13 C14 1.519 1_555 1_555
C19 C20 1.408 1_555 1_555
C28 C29 1.392 1_555 1_555
C30 C31 1.389 1_555 1_555
#END

data_CSD_CIF_BEHWAM
_audit_creation_date 1999-11-19
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD BEHWAM
_database_code_depnum_ccdc_archive 'CCDC 102138'
_chemical_formula_sum 'C55 H58 B1 F15 N2 Zr1'
_chemical_formula_moiety
;
C50 H46 B1 F15 N2 Zr1,C5 H12
;
_journal_coden_Cambridge 36
_journal_volume 578
_journal_year 1999
_journal_page_first 115
_journal_name_full 'J.Organomet.Chem. '
loop_
_publ_author_name
"W.Ahlers"
"G.Erker"
"R.Frohlich"
"U.Peuchert"
_chemical_name_systematic
;
(N-t-Butylcyano)-bis(η⁵-cyclopentadienyl)-(5-((2'-tris(perfluorophenyl)bora
to)-3'-n-butylcycloprop-2'-enylidene)-8,8-dimethyl-7-azanon-6-ene-6,7-diyl)-zi
rconium pentane solvate
;
_chemical_melting_point 393.15
_cell_volume   2689.395
_exptl_crystal_colour 'colorless'
_exptl_crystal_density_diffrn 1.4
_exptl_special_details
;
Melts with decomposition.

;
_exptl_crystal_description 'block'
_diffrn_ambient_temperature 223
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.0492
_refine_ls_wR_factor_gt 0.0492
_symmetry_cell_setting triclinic
_symmetry_space_group_name_H-M 'P -1'
_symmetry_Int_Tables_number 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,-z
_cell_length_a 12.894(1)
_cell_length_b 15.091(1)
_cell_length_c 15.595(2)
_cell_angle_alpha 102.89(1)
_cell_angle_beta 105.41(1)
_cell_angle_gamma 104.67(1)
_cell_formula_units_Z 2
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
B 0.83
F 0.64
N 0.68
Zr 1.56
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Zr1 Zr 0.12275(2) 0.40089(2) 0.28311(2)
C1 C 0.1959(3) 0.2806(2) 0.6199(2)
C2 C 0.0862(3) 0.2502(3) 0.5681(2)
C3 C 0.1665(3) 0.2752(2) 0.5232(2)
C4 C 0.2082(3) 0.2982(2) 0.4572(2)
C5 C 0.3373(3) 0.3369(2) 0.4831(2)
H1 H 0.35700 0.38860 0.45580
H2 H 0.37230 0.36470 0.55130
C6 C 0.3866(3) 0.2600(3) 0.4496(2)
H3 H 0.34420 0.22590 0.38300
H4 H 0.37660 0.21300 0.48370
C7 C 0.5132(3) 0.3014(3) 0.4635(3)
H5 H 0.55510 0.33780 0.52970
H6 H 0.52280 0.34650 0.42740
C8 C 0.5649(4) 0.2240(4) 0.4335(4)
H7 H 0.55760 0.18010 0.47020
H8 H 0.64490 0.25440 0.44370
H9 H 0.52480 0.18850 0.36770
C9 C -0.0322(3) 0.2189(4) 0.5671(3)
H10 H -0.08420 0.19770 0.50230
H11 H -0.04680 0.27410 0.60210
C10 C -0.0587(4) 0.1364(4) 0.6096(4)
H12 H -0.06350 0.07660 0.56570
H13 H 0.00470 0.15050 0.66730
C11 C -0.1646(5) 0.1210(5) 0.6309(5)
H14 H -0.16050 0.18190 0.67260
H15 H -0.22780 0.10520 0.57250
C12 C -0.1913(6) 0.0471(7) 0.6734(9)
H16 H -0.18470 -0.01150 0.63790
H17 H -0.26860 0.03490 0.67400
H18 H -0.13860 0.06800 0.73710
C13 C 0.1415(3) 0.3050(2) 0.3711(2)
C14 C -0.0489(3) 0.3546(3) 0.1575(2)
C15 C -0.2337(3) 0.3221(4) 0.0203(3)
C16 C -0.2393(8) 0.2467(12) -0.0585(5)
H19 H -0.23870 0.27140 -0.11080
H20 H -0.30900 0.19280 -0.07650
H21 H -0.17400 0.22540 -0.04110
C17 C -0.2256(8) 0.4104(9) -0.0015(11)
H22 H -0.27560 0.39660 -0.06500
H23 H -0.14750 0.44220 0.00400
H24 H -0.24800 0.45210 0.04170
C18 C -0.3307(5) 0.2919(8) 0.0497(5)
H25 H -0.33240 0.34630 0.09560
H26 H -0.32450 0.24100 0.07730
H27 H -0.40040 0.26810 -0.00400
C19 C -0.0535(4) 0.1755(3) 0.2797(3)
C20 C -0.0880(6) 0.1279(4) 0.1749(3)
H28 H -0.11240 0.17030 0.14180
H29 H -0.15020 0.06760 0.15560
H30 H -0.02330 0.11520 0.16060
C21 C -0.0175(4) 0.1050(3) 0.3283(3)
H31 H 0.04980 0.09550 0.31660
H32 H -0.07910 0.04370 0.30390
H33 H -0.00050 0.13100 0.39510
C22 C -0.1483(4) 0.2053(4) 0.3062(5)
H34 H -0.11890 0.24420 0.37150
H35 H -0.21080 0.14820 0.29650
H36 H -0.17540 0.24250 0.26740
C23 C 0.1870(4) 0.5271(3) 0.4386(3)
H37 H 0.25100 0.52780 0.48540
C24 C 0.0742(5) 0.4768(3) 0.4224(3)
H38 H 0.04800 0.43810 0.45690
C25 C 0.0055(4) 0.4936(3) 0.3457(4)
H39 H -0.07460 0.46860 0.32010
C26 C 0.0771(4) 0.5537(3) 0.3142(3)
H40 H 0.05440 0.57530 0.26240
C27 C 0.1887(4) 0.5762(3) 0.3731(3)
H41 H 0.25410 0.61760 0.36930
C28 C 0.2812(3) 0.3480(3) 0.2499(3)
H42 H 0.31180 0.31120 0.28420
C29 C 0.3186(3) 0.4483(3) 0.2751(3)
H43 H 0.37700 0.49070 0.33020
C30 C 0.2535(3) 0.4750(3) 0.2035(3)
H44 H 0.26180 0.53820 0.20160
C31 C 0.1736(3) 0.3897(3) 0.1352(2)
H45 H 0.11890 0.38590 0.07970
C32 C 0.1902(3) 0.3113(3) 0.1647(3)
H46 H 0.14770 0.24590 0.13290
N1 N 0.0443(2) 0.26504(19) 0.30621(18)
N2 N -0.1293(3) 0.3384(2) 0.0960(2)
B1 B 0.2951(3) 0.2999(3) 0.7168(3)
C33 C 0.3778(3) 0.4140(2) 0.7647(2)
C34 C 0.3639(3) 0.4901(3) 0.7330(2)
F1 F 0.2793(2) 0.47546(15) 0.65320(15)
C35 C 0.4330(4) 0.5846(3) 0.7796(3)
F2 F 0.4129(3) 0.65556(17) 0.74411(19)
C36 C 0.5195(3) 0.6077(3) 0.8619(3)
F3 F 0.5858(2) 0.69958(16) 0.90932(19)
C37 C 0.5369(3) 0.5349(3) 0.8973(2)
F4 F 0.62208(19) 0.55585(17) 0.97785(15)
C38 C 0.4665(3) 0.4414(2) 0.8485(2)
F5 F 0.48796(17) 0.37299(15) 0.88646(14)
F6 F 0.54254(16) 0.34401(14) 0.71758(17)
C39 C 0.5289(3) 0.1859(3) 0.6659(3)
F7 F 0.63870(19) 0.21653(18) 0.6716(2)
C40 C 0.4696(4) 0.0891(3) 0.6351(3)
F8 F 0.5195(3) 0.02382(19) 0.6104(2)
C41 C 0.3565(4) 0.0597(3) 0.6295(3)
F9 F 0.2972(2) -0.03558(16) 0.6010(2)
C42 C 0.3081(3) 0.1266(3) 0.6538(3)
F10 F 0.19716(18) 0.09244(15) 0.64590(17)
C43 C 0.2332(3) 0.2754(2) 0.7930(2)
C44 C 0.2450(3) 0.2110(3) 0.8431(2)
C45 C 0.3645(3) 0.2260(2) 0.6884(2)
C46 C 0.4757(3) 0.2502(2) 0.6906(2)
F11 F 0.3212(2) 0.16571(17) 0.84081(17)
C47 C 0.1779(4) 0.1876(3) 0.8974(3)
F12 F 0.1918(3) 0.12229(19) 0.94118(19)
C48 C 0.0987(3) 0.2319(3) 0.9051(3)
F13 F 0.0311(2) 0.2074(2) 0.95479(17)
C49 C 0.0901(3) 0.3004(3) 0.8634(3)
F14 F 0.0158(2) 0.3471(2) 0.87389(18)
C50 C 0.1567(3) 0.3208(3) 0.8089(2)
F15 F 0.14197(18) 0.38952(17) 0.76947(16)
C51 C 0.2048(18) 0.0347(16) 0.1167(15)
H47 H 0.18960 0.06350 0.06710
H48 H 0.18370 0.06590 0.16770
H49 H 0.16070 -0.03350 0.09290
C52 C 0.339(2) 0.048(2) 0.1545(18)
H50 H 0.37100 0.10090 0.21370
H51 H 0.34260 -0.01010 0.17120
C53 C 0.4266(19) 0.0671(17) 0.1064(17)
H52 H 0.39450 0.02860 0.04010
H53 H 0.45450 0.13540 0.11160
C54 C 0.5180(16) 0.0374(14) 0.1579(12)
H54 H 0.48900 -0.00790 0.18910
H55 H 0.58010 0.09330 0.20480
C55 C 0.5608(16) -0.0142(15) 0.0767(14)
H56 H 0.50490 -0.02790 0.01570
H57 H 0.56960 -0.07390 0.08540
H58 H 0.63350 0.02860 0.08080
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Zr1 C13 2.219 1_555 1_555
C1 C2 1.328 1_555 1_555
C2 C3 1.418 1_555 1_555
C3 C1 1.432 1_555 1_555
C4 C3 1.352 1_555 1_555
C5 C4 1.523 1_555 1_555
H1 C5 0.980 1_555 1_555
H2 C5 0.980 1_555 1_555
C6 C5 1.518 1_555 1_555
H3 C6 0.980 1_555 1_555
H4 C6 0.980 1_555 1_555
C7 C6 1.529 1_555 1_555
H5 C7 0.980 1_555 1_555
H6 C7 0.980 1_555 1_555
C8 C7 1.531 1_555 1_555
H7 C8 0.970 1_555 1_555
H8 C8 0.970 1_555 1_555
H9 C8 0.969 1_555 1_555
C9 C2 1.474 1_555 1_555
H10 C9 0.980 1_555 1_555
H11 C9 0.979 1_555 1_555
C10 C9 1.542 1_555 1_555
H12 C10 0.980 1_555 1_555
H13 C10 0.979 1_555 1_555
C11 C10 1.464 1_555 1_555
H14 C11 0.980 1_555 1_555
H15 C11 0.980 1_555 1_555
C12 C11 1.435 1_555 1_555
H16 C12 0.970 1_555 1_555
H17 C12 0.970 1_555 1_555
H18 C12 0.970 1_555 1_555
C13 C4 1.430 1_555 1_555
C14 Zr1 2.351 1_555 1_555
C15 C16 1.448 1_555 1_555
C16 H19 0.970 1_555 1_555
H20 C16 0.971 1_555 1_555
H21 C16 0.970 1_555 1_555
C17 C15 1.433 1_555 1_555
H22 C17 0.970 1_555 1_555
H23 C17 0.971 1_555 1_555
H24 C17 0.969 1_555 1_555
C18 C15 1.446 1_555 1_555
H25 C18 0.971 1_555 1_555
H26 C18 0.971 1_555 1_555
H27 C18 0.970 1_555 1_555
C19 C20 1.521 1_555 1_555
C20 H28 0.968 1_555 1_555
H29 C20 0.970 1_555 1_555
H30 C20 0.971 1_555 1_555
C21 C19 1.531 1_555 1_555
H31 C21 0.971 1_555 1_555
H32 C21 0.970 1_555 1_555
H33 C21 0.970 1_555 1_555
C22 C19 1.527 1_555 1_555
H34 C22 0.970 1_555 1_555
H35 C22 0.970 1_555 1_555
H36 C22 0.971 1_555 1_555
C23 Zr1 2.503 1_555 1_555
H37 C23 0.941 1_555 1_555
C24 Zr1 2.530 1_555 1_555
H38 C24 0.939 1_555 1_555
C25 Zr1 2.538 1_555 1_555
H39 C25 0.941 1_555 1_555
C26 Zr1 2.498 1_555 1_555
H40 C26 0.941 1_555 1_555
C27 Zr1 2.502 1_555 1_555
H41 C27 0.939 1_555 1_555
C28 Zr1 2.507 1_555 1_555
H42 C28 0.939 1_555 1_555
C29 Zr1 2.489 1_555 1_555
H43 C29 0.939 1_555 1_555
C30 Zr1 2.532 1_555 1_555
H44 C30 0.941 1_555 1_555
C31 Zr1 2.543 1_555 1_555
H45 C31 0.940 1_555 1_555
C32 Zr1 2.516 1_555 1_555
H46 C32 0.940 1_555 1_555
N1 Zr1 2.197 1_555 1_555
N2 C14 1.137 1_555 1_555
B1 C1 1.610 1_555 1_555
C33 B1 1.653 1_555 1_555
C34 C33 1.381 1_555 1_555
F1 C34 1.350 1_555 1_555
C35 C34 1.380 1_555 1_555
F2 C35 1.360 1_555 1_555
C36 C35 1.362 1_555 1_555
F3 C36 1.344 1_555 1_555
C37 C36 1.375 1_555 1_555
F4 C37 1.341 1_555 1_555
C38 C33 1.383 1_555 1_555
F5 C38 1.350 1_555 1_555
F6 C46 1.359 1_555 1_555
C39 F7 1.345 1_555 1_555
C40 C39 1.369 1_555 1_555
F8 C40 1.348 1_555 1_555
C41 C40 1.385 1_555 1_555
F9 C41 1.352 1_555 1_555
C42 C41 1.351 1_555 1_555
F10 C42 1.353 1_555 1_555
C43 B1 1.654 1_555 1_555
C44 C43 1.389 1_555 1_555
C45 B1 1.654 1_555 1_555
C46 C39 1.368 1_555 1_555
F11 C44 1.335 1_555 1_555
C47 C44 1.399 1_555 1_555
F12 C47 1.340 1_555 1_555
C48 C47 1.371 1_555 1_555
F13 C48 1.349 1_555 1_555
C49 C48 1.350 1_555 1_555
F14 C49 1.347 1_555 1_555
C50 C43 1.379 1_555 1_555
F15 C50 1.346 1_555 1_555
C51 H47 0.969 1_555 1_555
H48 C51 0.970 1_555 1_555
H49 C51 0.970 1_555 1_555
C52 C51 1.616 1_555 1_555
H50 C52 0.981 1_555 1_555
H51 C52 0.977 1_555 1_555
C53 C52 1.518 1_555 1_555
H52 C53 0.980 1_555 1_555
H53 C53 0.979 1_555 1_555
C54 C53 1.470 1_555 1_555
H54 C54 0.980 1_555 1_555
H55 C54 0.979 1_555 1_555
C55 C54 1.632 1_555 1_555
H56 C55 0.969 1_555 1_555
H57 C55 0.970 1_555 1_555
H58 C55 0.971 1_555 1_555
C13 N1 1.276 1_555 1_555
C15 N2 1.458 1_555 1_555
C19 N1 1.482 1_555 1_555
C23 C24 1.384 1_555 1_555
C23 C27 1.391 1_555 1_555
C24 C25 1.402 1_555 1_555
C25 C26 1.390 1_555 1_555
C26 C27 1.393 1_555 1_555
C28 C29 1.394 1_555 1_555
C28 C32 1.401 1_555 1_555
C29 C30 1.410 1_555 1_555
C30 C31 1.409 1_555 1_555
C31 C32 1.406 1_555 1_555
C37 C38 1.378 1_555 1_555
C42 C45 1.396 1_555 1_555
C45 C46 1.376 1_555 1_555
C49 C50 1.388 1_555 1_555
#END

data_CSD_CIF_BEJCEY
_audit_creation_date 1999-11-19
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD BEJCEY
_database_code_depnum_ccdc_archive 'CCDC 103197'
_chemical_formula_sum 'C43 H37 N1 O1 P1 Re1'
_chemical_formula_moiety
;
C43 H37 N1 O1 P1 Re1
;
_journal_coden_Cambridge 36
_journal_volume 578
_journal_year 1999
_journal_page_first 229
_journal_name_full 'J.Organomet.Chem. '
loop_
_publ_author_name
"R.Dembinski"
"T.Lis"
"S.Szafert"
"C.L.Mayne"
"T.Bartik"
"J.A.Gladysz"
_chemical_name_systematic
;
Nitrosyl-(η⁵-pentamethyl-cyclopentadienyl)-(triphenylphosphine)-(8-p-tolyl-
1,3,5,7-hexatetrayne)-rhenium
;
_cell_volume   3479.827
_exptl_crystal_colour 'red'
_exptl_crystal_density_diffrn 1.529
_exptl_crystal_description 'prism'
_exptl_crystal_preparation 'dichloromethane/hexane'
_diffrn_ambient_temperature 120
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.0314
_refine_ls_wR_factor_gt 0.0314
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 21/n'
_symmetry_Int_Tables_number 14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2+x,1/2-y,1/2+z
3 -x,-y,-z
4 -1/2-x,-1/2+y,-1/2-z
_cell_length_a 8.426(3)
_cell_length_b 16.400(6)
_cell_length_c 25.400(9)
_cell_angle_alpha 90
_cell_angle_beta 97.51(3)
_cell_angle_gamma 90
_cell_formula_units_Z 4
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
N 0.68
O 0.68
P 1.05
Re 1.35
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Re1 Re 0.73341(3) 0.52137(2) 0.619208(11)
P1 P 0.7878(2) 0.56088(12) 0.70994(8)
N1 N 0.5695(7) 0.4616(4) 0.6324(2)
O1 O 0.4613(6) 0.4165(4) 0.6392(2)
C1 C 0.9520(9) 0.4422(6) 0.6067(3)
C2 C 1.0064(7) 0.5266(6) 0.6045(3)
C3 C 0.9146(8) 0.5651(5) 0.5622(3)
C4 C 0.8001(8) 0.5062(5) 0.5363(3)
C5 C 0.8246(9) 0.4308(5) 0.5642(3)
C6 C 1.0351(9) 0.3755(5) 0.6418(3)
H1 H 1.1178(9) 0.3998(5) 0.6677(3)
H2 H 1.0846(9) 0.3364(5) 0.6197(3)
H3 H 0.9564(9) 0.3473(5) 0.6604(3)
C7 C 1.1504(9) 0.5612(6) 0.6385(3)
H4 H 1.1920(9) 0.5210(6) 0.6653(3)
H5 H 1.1195(9) 0.6108(6) 0.6561(3)
H6 H 1.2333(9) 0.5744(6) 0.6162(3)
C8 C 0.9318(11) 0.6506(6) 0.5420(3)
H7 H 0.8496(11) 0.6605(6) 0.5116(3)
H8 H 1.0381(11) 0.6572(6) 0.5308(3)
H9 H 0.9189(11) 0.6897(6) 0.5703(3)
C9 C 0.6973(8) 0.5240(6) 0.4845(3)
H10 H 0.7059(8) 0.5819(6) 0.4759(3)
H11 H 0.5856(8) 0.5107(6) 0.4877(3)
H12 H 0.7337(8) 0.4909(6) 0.4563(3)
C10 C 0.7432(10) 0.3511(5) 0.5503(4)
H13 H 0.784(1) 0.3099(5) 0.5766(4)
H14 H 0.7648(10) 0.3338(5) 0.5150(4)
H15 H 0.6275(10) 0.3574(5) 0.5503(4)
C11 C 0.6173(8) 0.5767(5) 0.7474(3)
C12 C 0.4894(8) 0.6244(5) 0.7239(3)
H16 H 0.4827(8) 0.6388(5) 0.6875(3)
C13 C 0.3730(9) 0.6503(5) 0.7536(3)
H17 H 0.2883(9) 0.6840(5) 0.7378(3)
C14 C 0.3788(9) 0.6275(5) 0.8063(3)
H18 H 0.2985(9) 0.6453(5) 0.8267(3)
C15 C 0.5036(10) 0.5783(6) 0.8288(3)
H19 H 0.5089(10) 0.5623(6) 0.8649(3)
C16 C 0.6202(9) 0.5526(5) 0.7990(3)
H20 H 0.7033(9) 0.5177(5) 0.8146(3)
C17 C 0.9046(7) 0.4818(5) 0.7484(2)
C18 C 1.0607(8) 0.4915(5) 0.7718(3)
H21 H 1.1109(8) 0.5432(5) 0.7703(3)
C19 C 1.1454(9) 0.4278(5) 0.7972(3)
H22 H 1.2530(9) 0.4354(5) 0.8128(3)
C20 C 1.0715(10) 0.3522(6) 0.7997(3)
H23 H 1.1289(10) 0.3082(6) 0.8175(3)
C21 C 0.9152(10) 0.3405(6) 0.7764(4)
H24 H 0.8646(10) 0.2889(6) 0.7779(4)
C22 C 0.8342(9) 0.4060(5) 0.7508(3)
H25 H 0.7272(9) 0.3985(5) 0.7344(3)
C23 C 0.8949(8) 0.6569(4) 0.7268(3)
C24 C 0.9407(9) 0.6792(5) 0.7798(3)
H26 H 0.9223(9) 0.6427(5) 0.8074(3)
C25 C 1.0118(9) 0.7532(5) 0.7926(3)
H27 H 1.0400(9) 0.7683(5) 0.8287(3)
C26 C 1.0418(9) 0.8053(5) 0.7526(4)
H28 H 1.0936(9) 0.8559(5) 0.7612(4)
C27 C 0.9981(8) 0.7849(5) 0.7007(3)
H29 H 1.0192(8) 0.8213(5) 0.6733(3)
C28 C 0.9228(8) 0.7111(5) 0.6878(3)
H30 H 0.8901(8) 0.6978(5) 0.6517(3)
C29 C 0.6046(8) 0.6232(5) 0.6003(3)
C30 C 0.5159(9) 0.6803(5) 0.5877(3)
C31 C 0.3964(10) 0.7380(5) 0.5782(3)
C32 C 0.2875(10) 0.7888(5) 0.5721(3)
C33 C 0.1591(10) 0.8375(5) 0.5676(3)
C34 C 0.040(1) 0.8826(5) 0.5651(3)
C35 C -0.0909(10) 0.9290(5) 0.5638(3)
C36 C -0.2118(10) 0.9704(6) 0.5632(3)
C37 C -0.3467(8) 1.0240(6) 0.5638(3)
C38 C -0.3455(12) 1.1025(7) 0.5465(4)
H31 H -0.2511(12) 1.1236(7) 0.5349(4)
C39 C -0.4785(12) 1.1522(6) 0.5456(4)
H32 H -0.4723(12) 1.2072(6) 0.5341(4)
C40 C -0.6194(11) 1.1241(6) 0.5607(3)
C41 C -0.6193(12) 1.0438(6) 0.5790(4)
H33 H -0.7138(12) 1.0225(6) 0.5905(4)
C42 C -0.4855(10) 0.9939(6) 0.5808(3)
H34 H -0.4889(10) 0.9396(6) 0.5937(3)
C43 C -0.7636(12) 1.1798(7) 0.5574(4)
H35 H -0.8533(12) 1.1505(7) 0.5696(4)
H36 H -0.7934(12) 1.1972(7) 0.5206(4)
H37 H -0.7374(12) 1.2277(7) 0.5799(4)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Re1 P1 2.380 1_555 1_555
P1 C11 1.842 1_555 1_555
N1 Re1 1.761 1_555 1_555
O1 N1 1.204 1_555 1_555
C1 Re1 2.309 1_555 1_555
C2 Re1 2.380 1_555 1_555
C3 Re1 2.349 1_555 1_555
C4 Re1 2.263 1_555 1_555
C5 Re1 2.243 1_555 1_555
C6 C1 1.523 1_555 1_555
H1 C6 0.978 1_555 1_555
H2 C6 0.981 1_555 1_555
H3 C6 0.979 1_555 1_555
C7 C2 1.505 1_555 1_555
H4 C7 0.979 1_555 1_555
H5 C7 0.980 1_555 1_555
H6 C7 0.979 1_555 1_555
C8 C3 1.507 1_555 1_555
H7 C8 0.981 1_555 1_555
H8 C8 0.981 1_555 1_555
H9 C8 0.980 1_555 1_555
C9 C4 1.506 1_555 1_555
H10 C9 0.979 1_555 1_555
H11 C9 0.980 1_555 1_555
H12 C9 0.979 1_555 1_555
C10 C5 1.497 1_555 1_555
H13 C10 0.980 1_555 1_555
H14 C10 0.980 1_555 1_555
H15 C10 0.980 1_555 1_555
C11 C12 1.401 1_555 1_555
C12 H16 0.949 1_555 1_555
C13 C12 1.380 1_555 1_555
H17 C13 0.949 1_555 1_555
C14 C13 1.385 1_555 1_555
H18 C14 0.950 1_555 1_555
C15 C14 1.388 1_555 1_555
H19 C15 0.949 1_555 1_555
C16 C11 1.366 1_555 1_555
H20 C16 0.950 1_555 1_555
C17 P1 1.831 1_555 1_555
C18 C17 1.380 1_555 1_555
H21 C18 0.951 1_555 1_555
C19 C18 1.377 1_555 1_555
H22 C19 0.949 1_555 1_555
C20 C19 1.393 1_555 1_555
H23 C20 0.950 1_555 1_555
C21 C20 1.385 1_555 1_555
H24 C21 0.951 1_555 1_555
C22 C17 1.382 1_555 1_555
H25 C22 0.950 1_555 1_555
C23 P1 1.838 1_555 1_555
C24 C23 1.400 1_555 1_555
H26 C24 0.950 1_555 1_555
C25 C24 1.374 1_555 1_555
H27 C25 0.950 1_555 1_555
C26 C25 1.376 1_555 1_555
H28 C26 0.950 1_555 1_555
C27 C26 1.363 1_555 1_555
H29 C27 0.951 1_555 1_555
C28 C23 1.374 1_555 1_555
H30 C28 0.948 1_555 1_555
C29 Re1 2.015 1_555 1_555
C30 C29 1.215 1_555 1_555
C31 C30 1.380 1_555 1_555
C32 C31 1.234 1_555 1_555
C33 C32 1.338 1_555 1_555
C34 C33 1.242 1_555 1_555
C35 C34 1.337 1_555 1_555
C36 C35 1.223 1_555 1_555
C37 C36 1.439 1_555 1_555
C38 C37 1.361 1_555 1_555
H31 C38 0.949 1_555 1_555
C39 C38 1.383 1_555 1_555
H32 C39 0.952 1_555 1_555
C40 C39 1.374 1_555 1_555
C41 C40 1.397 1_555 1_555
H33 C41 0.950 1_555 1_555
C42 C37 1.389 1_555 1_555
H34 C42 0.951 1_555 1_555
C43 C40 1.514 1_555 1_555
H35 C43 0.979 1_555 1_555
H36 C43 0.978 1_555 1_555
H37 C43 0.980 1_555 1_555
C1 C2 1.461 1_555 1_555
C1 C5 1.432 1_555 1_555
C2 C3 1.391 1_555 1_555
C3 C4 1.460 1_555 1_555
C4 C5 1.427 1_555 1_555
C15 C16 1.382 1_555 1_555
C21 C22 1.388 1_555 1_555
C27 C28 1.386 1_555 1_555
C41 C42 1.389 1_555 1_555
#END

data_CSD_CIF_BELGIK
_audit_creation_date 2013-02-22
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD BELGIK
_database_code_depnum_ccdc_archive 'CCDC 863730'
_chemical_formula_sum 'C20 H52 Cd2 I4 N4 O7 Sb2'
_chemical_formula_moiety
;
C16 H40 Cd2 I4 N4 O5 Sb2,2(C2 H6 O1)
;
_journal_coden_Cambridge 29
_journal_volume 638
_journal_year 2012
_journal_page_first 1699
_journal_name_full 'Z.Anorg.Allg.Chem. '
loop_
_publ_author_name
"G.A.Horley"
"G.Kociok-Kohn"
"K.C.Molloy"
"J.R.Castro"
"S.Morreale"
_chemical_name_systematic
;
(μ₂-oxo)-tetrakis(μ₂-2-(dimethylamino)ethanolato)-tetraiodo-di-antimony-
di-cadmium ethanol solvate
;
_cell_volume   3980.334
_exptl_crystal_colour 'colorless'
_exptl_crystal_density_diffrn 2.397
_exptl_crystal_description 'prism'
_diffrn_ambient_temperature 150
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.0287
_refine_ls_wR_factor_gt 0.0287
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'C 2/c'
_symmetry_Int_Tables_number 15
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y,1/2-z
3 1/2+x,1/2+y,z
4 1/2-x,1/2+y,1/2-z
5 -x,-y,-z
6 x,-y,-1/2+z
7 -1/2-x,-1/2-y,-z
8 -1/2+x,-1/2-y,-1/2+z
_cell_length_a 18.5529(2)
_cell_length_b 14.4258(2)
_cell_length_c 15.3668(2)
_cell_angle_alpha 90
_cell_angle_beta 104.580(1)
_cell_angle_gamma 90
_cell_formula_units_Z 4
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
Cd 1.44
I 1.40
N 0.68
O 0.68
Sb 1.39
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Cd1 Cd 0.296818(12) 0.985820(15) 0.214930(14)
I1 I 0.334252(12) 0.952312(15) 0.398427(13)
I2 I 0.156863(12) 0.918740(16) 0.134641(15)
Sb1 Sb 0.45957(1) 0.955608(13) 0.136351(13)
O1 O 0.41344(12) 1.05141(13) 0.20881(14)
O2 O 0.35530(12) 0.90689(15) 0.12147(15)
O3 O 0.50000 0.8929(2) 0.25000
N1 N 0.27210(15) 1.14412(18) 0.19135(17)
N2 N 0.46290(14) 0.79751(18) 0.07615(17)
C1 C 0.40201(18) 1.1436(2) 0.1745(2)
H1 H 0.38350 1.14210 0.10820
H2 H 0.44960 1.17820 0.18990
C2 C 0.34528(19) 1.1912(2) 0.2158(2)
H3 H 0.36420 1.19190 0.28200
H4 H 0.33910 1.25640 0.19490
C3 C 0.2254(2) 1.1757(2) 0.2505(2)
H5 H 0.17710 1.14420 0.23370
H6 H 0.21770 1.24290 0.24390
H7 H 0.25030 1.16120 0.31310
C4 C 0.2328(2) 1.1633(3) 0.0971(2)
H8 H 0.18460 1.13130 0.08250
H9 H 0.26280 1.14110 0.05730
H10 H 0.22470 1.23020 0.08890
C5 C 0.33123(18) 0.8275(2) 0.0661(2)
H11 H 0.31970 0.84560 0.00190
H12 H 0.28550 0.80160 0.07870
C6 C 0.39257(19) 0.7551(2) 0.0854(2)
H13 H 0.39920 0.73070 0.14710
H14 H 0.37880 0.70280 0.04270
C7 C 0.5271(2) 0.7400(2) 0.1207(2)
H15 H 0.57310 0.76890 0.11370
H16 H 0.52190 0.67820 0.09330
H17 H 0.52900 0.73450 0.18480
C8 C 0.4628(2) 0.8104(2) -0.0194(2)
H18 H 0.41960 0.84790 -0.04940
H19 H 0.46010 0.74980 -0.04890
H20 H 0.50860 0.84210 -0.02320
O4 O 0.4271(5) 0.4101(5) 0.1066(5)
H21 H 0.45730 0.38810 0.15200
C9 C 0.3974(8) 0.4919(7) 0.1297(6)
H22 H 0.39280 0.53470 0.07830
H23 H 0.34610 0.47750 0.13340
C10 C 0.4295(7) 0.5405(9) 0.2043(8)
H24 H 0.39920 0.59530 0.20810
H25 H 0.47950 0.56010 0.20160
H26 H 0.43320 0.50150 0.25750
O5? O 0.50000 0.4249(10) 0.25000
H27? H 0.53470 0.39780 0.23400
C11? C 0.4591(9) 0.4808(12) 0.1780(11)
H28? H 0.49220 0.48520 0.13660
H29? H 0.41730 0.44060 0.14700
C12? C 0.4272(11) 0.5690(17) 0.1746(19)
H30? H 0.40340 0.58500 0.11210
H31? H 0.46610 0.61450 0.19970
H32? H 0.38990 0.56910 0.20980
Cd1A Cd 0.703182(12) 0.985820(15) 0.285070(14)
I1A I 0.665748(12) 0.952312(15) 0.101573(13)
I2A I 0.843137(12) 0.918740(16) 0.365359(15)
Sb1A Sb 0.54043(1) 0.955608(13) 0.363649(13)
O1A O 0.58656(12) 1.05141(13) 0.29119(14)
O2A O 0.64470(12) 0.90689(15) 0.37853(15)
N1A N 0.72790(15) 1.14412(18) 0.30865(17)
N2A N 0.53710(14) 0.79751(18) 0.42385(17)
C1A C 0.59799(18) 1.1436(2) 0.3255(2)
H1A H 0.61650 1.14210 0.39180
H2A H 0.55040 1.17820 0.31010
C2A C 0.65472(19) 1.1912(2) 0.2842(2)
H3A H 0.63580 1.19190 0.21800
H4A H 0.66090 1.25640 0.30510
C3A C 0.7746(2) 1.1757(2) 0.2495(2)
H5A H 0.82290 1.14420 0.26630
H6A H 0.78230 1.24290 0.25610
H7A H 0.74970 1.16120 0.18690
C4A C 0.7672(2) 1.1633(3) 0.4029(2)
H8A H 0.81540 1.13130 0.41750
H9A H 0.73720 1.14110 0.44270
H10A H 0.77530 1.23020 0.41110
C5A C 0.66877(18) 0.8275(2) 0.4339(2)
H11A H 0.68030 0.84560 0.49810
H12A H 0.71450 0.80160 0.42130
C6A C 0.60743(19) 0.7551(2) 0.4146(2)
H13A H 0.60080 0.73070 0.35290
H14A H 0.62120 0.70280 0.45730
C7A C 0.4729(2) 0.7400(2) 0.3793(2)
H15A H 0.42690 0.76890 0.38630
H16A H 0.47810 0.67820 0.40670
H17A H 0.47100 0.73450 0.31520
C8A C 0.5372(2) 0.8104(2) 0.5194(2)
H18A H 0.58040 0.84790 0.54940
H19A H 0.53990 0.74980 0.54890
H20A H 0.49140 0.84210 0.52320
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Cd1 I1 2.771 1_555 1_555
I2 Cd1 2.755 1_555 1_555
Sb1 O1 2.089 1_555 1_555
O1 Cd1 2.385 1_555 1_555
O2 Cd1 2.307 1_555 1_555
O3 Sb1 1.942 1_555 1_555
N1 Cd1 2.339 1_555 1_555
N2 Sb1 2.468 1_555 1_555
C1 O1 1.427 1_555 1_555
H1 C1 0.990 1_555 1_555
H2 C1 0.990 1_555 1_555
C2 N1 1.480 1_555 1_555
H3 C2 0.989 1_555 1_555
H4 C2 0.991 1_555 1_555
C3 N1 1.477 1_555 1_555
H5 C3 0.980 1_555 1_555
H6 C3 0.981 1_555 1_555
H7 C3 0.979 1_555 1_555
C4 N1 1.475 1_555 1_555
H8 C4 0.981 1_555 1_555
H9 C4 0.979 1_555 1_555
H10 C4 0.980 1_555 1_555
C5 O2 1.430 1_555 1_555
H11 C5 0.990 1_555 1_555
H12 C5 0.990 1_555 1_555
C6 N2 1.480 1_555 1_555
H13 C6 0.990 1_555 1_555
H14 C6 0.990 1_555 1_555
C7 N2 1.471 1_555 1_555
H15 C7 0.980 1_555 1_555
H16 C7 0.980 1_555 1_555
H17 C7 0.980 1_555 1_555
C8 N2 1.480 1_555 1_555
H18 C8 0.981 1_555 1_555
H19 C8 0.980 1_555 1_555
H20 C8 0.980 1_555 1_555
O4 H21 0.839 1_555 1_555
C9 O4 1.386 1_555 1_555
H22 C9 0.989 1_555 1_555
H23 C9 0.990 1_555 1_555
C10 C9 1.348 1_555 1_555
H24 C10 0.980 1_555 1_555
H25 C10 0.981 1_555 1_555
H26 C10 0.980 1_555 1_555
Cd1A I1A 2.771 1_555 1_555
I2A Cd1A 2.755 1_555 1_555
Sb1A O3 1.942 1_555 1_555
O1A Cd1A 2.385 1_555 1_555
O2A Cd1A 2.307 1_555 1_555
N1A Cd1A 2.339 1_555 1_555
N2A Sb1A 2.468 1_555 1_555
C1A O1A 1.427 1_555 1_555
H1A C1A 0.990 1_555 1_555
H2A C1A 0.990 1_555 1_555
C2A N1A 1.480 1_555 1_555
H3A C2A 0.989 1_555 1_555
H4A C2A 0.991 1_555 1_555
C3A N1A 1.477 1_555 1_555
H5A C3A 0.980 1_555 1_555
H6A C3A 0.981 1_555 1_555
H7A C3A 0.979 1_555 1_555
C4A N1A 1.475 1_555 1_555
H8A C4A 0.981 1_555 1_555
H9A C4A 0.979 1_555 1_555
H10A C4A 0.980 1_555 1_555
C5A O2A 1.430 1_555 1_555
H11A C5A 0.990 1_555 1_555
H12A C5A 0.990 1_555 1_555
C6A N2A 1.480 1_555 1_555
H13A C6A 0.990 1_555 1_555
H14A C6A 0.990 1_555 1_555
C7A N2A 1.471 1_555 1_555
H15A C7A 0.980 1_555 1_555
H16A C7A 0.980 1_555 1_555
H17A C7A 0.980 1_555 1_555
C8A N2A 1.480 1_555 1_555
H18A C8A 0.981 1_555 1_555
H19A C8A 0.980 1_555 1_555
H20A C8A 0.980 1_555 1_555
Sb1 O2 2.016 1_555 1_555
C1 C2 1.523 1_555 1_555
C5 C6 1.518 1_555 1_555
Sb1A O1A 2.089 1_555 1_555
Sb1A O2A 2.016 1_555 1_555
C1A C2A 1.523 1_555 1_555
C5A C6A 1.518 1_555 1_555
#END

data_CSD_CIF_BEVBUZ
_audit_creation_date 1983-01-18
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD BEVBUZ
_chemical_formula_sum 'C10 H38 B18 Co1 N1'
_chemical_formula_moiety
;
C4 H22 B18 Co1 1-,C6 H16 N1 1+
;
_journal_coden_Cambridge 9
_journal_volume 21
_journal_year 1982
_journal_page_first 1686
_journal_name_full 'Inorg.Chem. '
loop_
_publ_author_name
"L.Borodinsky"
"E.Sinn"
"R.N.Grimes"
_chemical_name_systematic
;
Triethylammonium 3,3'-commo-bis(3-cobalta-1,2-dicarba-closo-dodecaborate)
;
_cell_volume   2362.901
_exptl_crystal_colour 'red'
_exptl_crystal_density_diffrn 1.18
_diffrn_ambient_temperature ?
_diffrn_special_details
;
The study was carried out at room temperature,in the range 283-303K

;
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.049
_refine_ls_wR_factor_gt 0.049
_symmetry_cell_setting orthorhombic
_symmetry_space_group_name_H-M 'P n a 21'
_symmetry_Int_Tables_number 33
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2-x,1/2+y,1/2+z
3 1/2+x,1/2-y,z
4 -x,-y,1/2+z
_cell_length_a 29.048(9)
_cell_length_b 11.457(4)
_cell_length_c 7.100(2)
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
B 0.83
Co 1.33
N 0.68
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Co1 Co 0.16504 0.25000 -0.06126
C1 C 0.38650 0.11890 -0.04800
C2 C 0.45150 -0.01430 -0.11290
C3 C 0.45060 0.09970 0.18770
C4 C 0.40670 0.23140 -0.13410
C5 C 0.48320 -0.10410 -0.03850
B1 B 0.18150 0.39580 -0.22480
B2 B 0.16980 0.42600 0.02330
B3 B 0.20450 0.32600 0.15370
B4 B 0.27470 0.32790 -0.13520
B5 B 0.24120 0.42330 -0.26740
B6 B 0.20980 0.51590 -0.10990
B7 B 0.22450 0.46990 0.12260
B8 B 0.26390 0.35400 0.10480
B9 B 0.26700 0.47170 -0.05600
H1 H 0.41100 0.00400 0.12300
H2 H 0.36600 0.14100 0.05400
H3 H 0.37000 0.06800 -0.14400
H4 H 0.46900 0.04900 -0.16200
H5 H 0.42600 -0.04400 -0.19400
H6 H 0.47400 0.15300 0.11600
H7 H 0.47000 0.04300 0.23700
H8 H 0.38700 0.31900 -0.13100
H9 H 0.25200 0.15400 -0.00700
H10 H 0.22400 0.24400 -0.31400
H11 H 0.16000 0.41600 -0.33900
H12 H 0.14700 0.47700 0.10600
H13 H 0.19300 0.29200 0.29300
H14 H 0.29700 0.28100 -0.22300
H15 H 0.25200 0.44700 -0.39900
H16 H 0.19300 0.60200 -0.09500
H17 H 0.22300 0.52600 0.25000
H18 H 0.28700 0.33600 0.23000
H19 H 0.28600 0.52700 -0.04500
N1 N 0.42150 0.04280 0.03990
C6 C 0.42220 0.16000 0.33450
C7 C 0.23420 0.24670 -0.00980
C8 C 0.22120 0.28720 -0.22270
C9 C 0.15420 0.07810 -0.13280
C10 C 0.14500 0.10630 0.08780
B10 B 0.10950 0.22270 0.11790
B11 B 0.09440 0.26410 -0.12110
B12 B 0.12550 0.17150 -0.27400
B13 B 0.12150 -0.01820 -0.00730
B14 B 0.09090 0.07320 0.14810
B15 B 0.05720 0.17190 0.01500
B16 B 0.06690 0.14100 -0.22650
B17 B 0.10690 0.02380 -0.23910
B18 B 0.06360 0.02470 -0.05920
H20 H 0.43800 0.24300 -0.08400
H21 H 0.41200 0.21600 -0.27000
H22 H 0.49900 -0.12200 0.07800
H23 H 0.47000 -0.17300 -0.06900
H24 H 0.50800 -0.11800 -0.12300
H25 H 0.39900 0.20300 0.28400
H26 H 0.44400 0.20600 0.43200
H27 H 0.40600 0.10900 0.40700
H28 H 0.18400 0.05200 -0.16300
H29 H 0.16800 0.09400 0.18400
H30 H 0.10000 0.24600 0.24700
H31 H 0.08400 0.35400 -0.15700
H32 H 0.13700 0.19500 -0.40700
H33 H 0.12900 -0.10000 0.01500
H34 H 0.08100 0.04200 0.27800
H35 H 0.02300 0.19100 0.05800
H36 H 0.04200 0.15000 -0.33000
H37 H 0.11400 -0.00300 -0.37000
H38 H 0.03000 -0.02900 -0.08000
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Co1 B1 2.090 1_555 1_555
C1 C4 1.542 1_555 1_555
C2 C5 1.478 1_555 1_555
C3 H6 1.046 1_555 1_555
C4 H8 1.156 1_555 1_555
C5 H22 0.968 1_555 1_555
B1 B2 1.827 1_555 1_555
B2 Co1 2.108 1_555 1_555
B3 Co1 2.098 1_555 1_555
B4 B5 1.739 1_555 1_555
B5 B1 1.788 1_555 1_555
B6 B1 1.799 1_555 1_555
B7 B2 1.810 1_555 1_555
B8 B3 1.789 1_555 1_555
B9 B4 1.755 1_555 1_555
H1 N1 0.799 1_555 1_555
H2 C1 0.971 1_555 1_555
H3 C1 1.017 1_555 1_555
H4 C2 0.952 1_555 1_555
H5 C2 0.998 1_555 1_555
H7 C3 0.928 1_555 1_555
H9 C7 1.181 1_555 1_555
H10 C8 0.820 1_555 1_555
H11 B1 1.049 1_555 1_555
H12 B2 1.061 1_555 1_555
H13 B3 1.114 1_555 1_555
H14 B4 1.047 1_555 1_555
H15 B5 1.022 1_555 1_555
H16 B6 1.106 1_555 1_555
H17 B7 1.110 1_555 1_555
H18 B8 1.133 1_555 1_555
H19 B9 0.844 1_555 1_555
N1 C1 1.478 1_555 1_555
C6 C3 1.498 1_555 1_555
C7 Co1 2.042 1_555 1_555
C8 Co1 2.039 1_555 1_555
C9 Co1 2.058 1_555 1_555
C10 Co1 2.042 1_555 1_555
B10 Co1 2.078 1_555 1_555
B11 Co1 2.102 1_555 1_555
B12 Co1 2.100 1_555 1_555
B13 C9 1.707 1_555 1_555
B14 C10 1.672 1_555 1_555
B15 B10 1.783 1_555 1_555
B16 B11 1.785 1_555 1_555
B17 C9 1.687 1_555 1_555
B18 B13 1.791 1_555 1_555
H20 C4 0.985 1_555 1_555
H21 C4 0.993 1_555 1_555
H23 C5 0.904 1_555 1_555
H24 C5 0.951 1_555 1_555
H25 C6 0.909 1_555 1_555
H26 C6 1.076 1_555 1_555
H27 C6 0.910 1_555 1_555
H28 C9 0.941 1_555 1_555
H29 C10 0.966 1_555 1_555
H30 B10 0.994 1_555 1_555
H31 B11 1.103 1_555 1_555
H32 B12 1.037 1_555 1_555
H33 B13 0.975 1_555 1_555
H34 B14 1.030 1_555 1_555
H35 B15 1.062 1_555 1_555
H36 B16 1.036 1_555 1_555
H37 B17 1.000 1_555 1_555
H38 B18 1.163 1_555 1_555
C2 N1 1.538 1_555 1_555
C3 N1 1.497 1_555 1_555
B1 C8 1.697 1_555 1_555
B2 B3 1.785 1_555 1_555
B2 B6 1.818 1_555 1_555
B3 B7 1.762 1_555 1_555
B3 C7 1.708 1_555 1_555
B4 B8 1.758 1_555 1_555
B4 C7 1.744 1_555 1_555
B4 C8 1.737 1_555 1_555
B5 B6 1.791 1_555 1_555
B5 B9 1.767 1_555 1_555
B5 C8 1.694 1_555 1_555
B6 B7 1.785 1_555 1_555
B6 B9 1.779 1_555 1_555
B7 B8 1.758 1_555 1_555
B7 B9 1.770 1_555 1_555
B8 B9 1.769 1_555 1_555
B8 C7 1.708 1_555 1_555
C7 C8 1.626 1_555 1_555
C9 C10 1.621 1_555 1_555
C9 B12 1.687 1_555 1_555
C10 B10 1.699 1_555 1_555
C10 B13 1.719 1_555 1_555
B10 B11 1.816 1_555 1_555
B10 B14 1.809 1_555 1_555
B11 B12 1.766 1_555 1_555
B11 B15 1.794 1_555 1_555
B12 B16 1.770 1_555 1_555
B12 B17 1.794 1_555 1_555
B13 B14 1.762 1_555 1_555
B13 B17 1.766 1_555 1_555
B14 B15 1.769 1_555 1_555
B14 B18 1.762 1_555 1_555
B15 B16 1.773 1_555 1_555
B15 B18 1.777 1_555 1_555
B16 B17 1.778 1_555 1_555
B16 B18 1.788 1_555 1_555
B17 B18 1.793 1_555 1_555
#END

data_CSD_CIF_BIJTUK
_audit_creation_date 2005-03-03
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD BIJTUK
_database_code_depnum_ccdc_archive 'CCDC 255722'
_chemical_formula_sum 'C13 H16 Cl2 Zr1'
_chemical_formula_moiety
;
C13 H16 Cl2 Zr1
;
_journal_coden_Cambridge 4
_journal_volume 126
_journal_year 2004
_journal_page_first 14105
_journal_name_full 'J.Am.Chem.Soc. '
loop_
_publ_author_name
"A.Rajapakshe"
"N.E.Gruhn"
"D.L.Lichtenberger"
"R.Basta"
"A.M.Arif"
"R.D.Ernst"
_chemical_name_systematic
;
Dichloro-(η⁵-cyclopentadienyl)-(η⁵-6,6-dimethylcyclohexadienyl)-zirconiu
m(iv)
;
_cell_volume   2748.648
_exptl_crystal_colour 'orange'
_exptl_crystal_density_diffrn 1.616
_exptl_crystal_description 'plate'
_exptl_crystal_preparation 'toluene'
_diffrn_ambient_temperature 150
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.0376
_refine_ls_wR_factor_gt 0.0376
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 21/c'
_symmetry_Int_Tables_number 14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 x,1/2-y,1/2+z
3 -x,-y,-z
4 -x,-1/2+y,-1/2-z
_cell_length_a 17.5859(7)
_cell_length_b 6.6451(1)
_cell_length_c 24.7237(10)
_cell_angle_alpha 90
_cell_angle_beta 107.9458(12)
_cell_angle_gamma 90
_cell_formula_units_Z 8
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
Cl 0.99
Zr 1.72
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Zr1 Zr 0.12639(3) 0.01319(6) 0.438541(19)
Zr2 Zr 0.27569(3) -0.47848(6) 0.244811(17)
Cl1 Cl 0.05659(7) -0.23978(16) 0.47885(5)
Cl2 Cl 0.29002(9) -0.7205(2) 0.17307(5)
Cl3 Cl 0.20002(7) -0.22868(17) 0.39911(5)
Cl4 Cl 0.26129(7) -0.72529(17) 0.31437(5)
C1 C 0.2467(3) 0.2678(7) 0.4704(2)
C2 C 0.3608(3) -0.2270(8) 0.3204(2)
C3 C 0.1849(3) 0.3303(7) 0.4901(2)
C4 C 0.3599(3) -0.1635(9) 0.2669(2)
C5 C 0.1598(3) 0.2085(8) 0.5273(2)
C6 C 0.3915(3) -0.2882(10) 0.2337(2)
C7 C 0.2028(3) 0.0239(8) 0.54513(19)
C8 C 0.4269(3) -0.4739(10) 0.2585(2)
C9 C 0.2674(3) -0.0204(8) 0.5288(2)
C10 C 0.4336(3) -0.5188(9) 0.3133(2)
C11 C 0.3121(3) 0.1390(7) 0.5084(2)
C12 C 0.4288(3) -0.3580(7) 0.3549(2)
C13 C 0.3671(3) 0.0517(8) 0.4762(2)
H1 H 0.40450 -0.04420 0.50070
H2 H 0.39710 0.16120 0.46560
H3 H 0.33460 -0.01720 0.44180
C14 C 0.4133(4) -0.4428(10) 0.4078(2)
C15 C 0.3627(4) 0.2649(10) 0.5590(3)
C16 C 0.5068(3) -0.2354(10) 0.3736(3)
C17 C 0.0764(3) 0.2860(8) 0.3670(2)
C18 C 0.1793(3) -0.1955(8) 0.2367(2)
C19 C 0.0700(3) 0.1078(9) 0.3355(2)
C20 C 0.1435(3) -0.3639(8) 0.2511(2)
C21 C 0.0130(3) -0.0135(9) 0.3474(2)
C22 C 0.1266(3) -0.4992(8) 0.2052(2)
C23 C -0.0170(3) 0.0882(8) 0.3864(2)
C24 C 0.1529(3) -0.4128(8) 0.1623(2)
C25 C 0.0219(3) 0.2717(7) 0.3989(2)
C26 C 0.1859(3) -0.2256(8) 0.1817(2)
H4 H 0.253(3) 0.338(9) 0.442(2)
H5 H 0.338(3) -0.141(9) 0.337(2)
H6 H 0.148(3) 0.461(8) 0.468(2)
H7 H 0.346(4) -0.057(9) 0.248(2)
H8 H 0.118(3) 0.252(8) 0.537(2)
H9 H 0.394(4) -0.261(10) 0.196(3)
H10 H 0.183(3) -0.066(7) 0.562(2)
H11 H 0.439(3) -0.564(8) 0.239(2)
H12 H 0.291(3) -0.124(8) 0.532(2)
H13 H 0.452(4) -0.646(10) 0.333(3)
H14 H 0.365(3) -0.524(8) 0.401(2)
H15 H 0.451(3) -0.545(8) 0.428(2)
H16 H 0.409(4) -0.337(10) 0.435(3)
H17 H 0.330(4) 0.325(11) 0.579(3)
H18 H 0.390(3) 0.378(9) 0.544(2)
H19 H 0.402(5) 0.185(10) 0.581(3)
H20 H 0.497(4) -0.103(11) 0.404(3)
H21 H 0.520(4) -0.169(11) 0.342(3)
H22 H 0.551(4) -0.322(10) 0.397(3)
H23 H 0.101(4) 0.387(9) 0.363(3)
H24 H 0.207(3) -0.071(9) 0.258(2)
H25 H 0.104(3) 0.071(8) 0.312(2)
H26 H 0.135(3) -0.401(9) 0.285(3)
H27 H -0.003(4) -0.118(9) 0.336(3)
H28 H 0.107(3) -0.600(8) 0.206(2)
H29 H -0.050(3) 0.008(8) 0.403(2)
H30 H 0.152(3) -0.491(8) 0.127(2)
H31 H 0.011(3) 0.365(7) 0.421(2)
H32 H 0.211(3) -0.142(9) 0.165(2)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Zr1 Cl1 2.466 1_555 1_555
Zr2 Cl2 2.464 1_555 1_555
Cl3 Zr1 2.447 1_555 1_555
Cl4 Zr2 2.445 1_555 1_555
C1 Zr1 2.633 1_555 1_555
C2 Zr2 2.608 1_555 1_555
C3 Zr1 2.513 1_555 1_555
C4 Zr2 2.525 1_555 1_555
C5 Zr1 2.460 1_555 1_555
C6 Zr2 2.483 1_555 1_555
C7 Zr1 2.564 1_555 1_555
C8 Zr2 2.575 1_555 1_555
C9 Zr1 2.787 1_555 1_555
C10 Zr2 2.784 1_555 1_555
C11 C1 1.507 1_555 1_555
C12 C2 1.512 1_555 1_555
C13 C11 1.543 1_555 1_555
H1 C13 0.980 1_555 1_555
H2 C13 0.981 1_555 1_555
H3 C13 0.980 1_555 1_555
C14 C12 1.524 1_555 1_555
C15 C11 1.540 1_555 1_555
C16 C12 1.539 1_555 1_555
C17 Zr1 2.496 1_555 1_555
C18 Zr2 2.498 1_555 1_555
C19 Zr1 2.512 1_555 1_555
C20 Zr2 2.496 1_555 1_555
C21 Zr1 2.513 1_555 1_555
C22 Zr2 2.504 1_555 1_555
C23 Zr1 2.503 1_555 1_555
C24 Zr2 2.510 1_555 1_555
C25 Zr1 2.486 1_555 1_555
C26 Zr2 2.497 1_555 1_555
H4 C1 0.878 1_555 1_555
H5 C2 0.870 1_555 1_555
H6 C3 1.120 1_555 1_555
H7 C4 0.842 1_555 1_555
H8 C5 0.889 1_555 1_555
H9 C6 0.964 1_555 1_555
H10 C7 0.861 1_555 1_555
H11 C8 0.836 1_555 1_555
H12 C9 0.795 1_555 1_555
H13 C10 0.979 1_555 1_555
H14 C14 0.976 1_555 1_555
H15 C14 0.973 1_555 1_555
H16 C14 0.992 1_555 1_555
H17 C15 0.954 1_555 1_555
H18 C15 1.021 1_555 1_555
H19 C15 0.908 1_555 1_555
H20 C16 1.204 1_555 1_555
H21 C16 0.985 1_555 1_555
H22 C16 0.996 1_555 1_555
H23 C17 0.821 1_555 1_555
H24 C18 1.020 1_555 1_555
H25 C19 0.984 1_555 1_555
H26 C20 0.929 1_555 1_555
H27 C21 0.769 1_555 1_555
H28 C22 0.756 1_555 1_555
H29 C23 0.967 1_555 1_555
H30 C24 1.012 1_555 1_555
H31 C25 0.886 1_555 1_555
H32 C26 0.887 1_555 1_555
C1 C3 1.385 1_555 1_555
C2 C4 1.384 1_555 1_555
C3 C5 1.395 1_555 1_555
C4 C6 1.397 1_555 1_555
C5 C7 1.437 1_555 1_555
C6 C8 1.432 1_555 1_555
C7 C9 1.350 1_555 1_555
C8 C10 1.357 1_555 1_555
C9 C11 1.496 1_555 1_555
C10 C12 1.503 1_555 1_555
C17 C19 1.403 1_555 1_555
C17 C25 1.420 1_555 1_555
C18 C20 1.383 1_555 1_555
C18 C26 1.414 1_555 1_555
C19 C21 1.387 1_555 1_555
C20 C22 1.406 1_555 1_555
C21 C23 1.407 1_555 1_555
C22 C24 1.404 1_555 1_555
C23 C25 1.386 1_555 1_555
C24 C26 1.394 1_555 1_555
#END

data_CSD_CIF_BILMUF
_audit_creation_date 2005-03-03
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD BILMUF
_database_code_depnum_ccdc_archive 'CCDC 220173'
_chemical_formula_sum 'C56 H92 N4 O10 S8 Sn4'
_chemical_formula_moiety
;
C56 H92 N4 O10 S8 Sn4
;
_journal_coden_Cambridge 155
_journal_volume 357
_journal_year 2004
_journal_page_first 4322
_journal_name_full 'Inorg.Chim.Acta '
loop_
_publ_author_name
"Rufen Zhang"
"Jiafeng Sun"
"Chunlin Ma"
_chemical_name_systematic
;
bis(μ₃-bis(5-carboxymethyl-4-methyl-2-thiazole)disulfide)-bis(μ₃-oxo)-oc
ta-n-butyl-tetra-tin(iv)
;
_chemical_melting_point 431.15
_cell_volume   7445.674
_exptl_crystal_colour 'yellow'
_exptl_crystal_density_diffrn 1.528
_exptl_special_details
;
Melting point range 431.15-433.15K

;
_exptl_crystal_preparation 'diethyl ether/petroleum'
_diffrn_ambient_temperature 293
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.0464
_refine_ls_wR_factor_gt 0.0464
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'C 2/c'
_symmetry_Int_Tables_number 15
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2+x,1/2+y,z
3 x,-y,1/2+z
4 1/2+x,1/2-y,1/2+z
5 -x,-y,-z
6 -1/2-x,-1/2-y,-z
7 -x,y,-1/2-z
8 -1/2-x,-1/2+y,-1/2-z
_cell_length_a 25.588(8)
_cell_length_b 12.718(4)
_cell_length_c 23.332(7)
_cell_angle_alpha 90
_cell_angle_beta 101.301(5)
_cell_angle_gamma 90
_cell_formula_units_Z 4
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
N 0.68
O 0.68
S 1.02
Sn 1.45
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Sn1 Sn 0.436712(16) 0.60640(4) 0.216991(19)
Sn2 Sn 0.537739(17) 0.57679(4) 0.12209(2)
N1 N 0.2217(2) 0.5488(6) 0.0342(3)
N2 N 0.7412(3) 0.8597(5) 0.2690(3)
O1 O 0.40313(16) 0.6174(4) 0.12019(18)
O2 O 0.45453(18) 0.5247(4) 0.0736(2)
O3 O 0.61444(16) 0.6176(3) 0.17869(19)
O4 O 0.63404(18) 0.5924(4) 0.0926(2)
O5 O 0.51109(15) 0.5953(3) 0.19792(16)
S1 S 0.29406(7) 0.68540(16) 0.06778(9)
S2 S 0.17770(8) 0.70317(19) 0.08267(9)
S3 S 0.75199(8) 0.66301(16) 0.28712(9)
S4 S 0.21272(8) 0.83472(18) 0.12067(9)
C1 C 0.4110(3) 0.5688(6) 0.0756(3)
C2 C 0.3661(3) 0.5569(6) 0.0245(3)
H1 H 0.37200 0.60600 -0.00540
H2 H 0.36790 0.48670 0.00880
C3 C 0.3116(3) 0.5734(6) 0.0347(3)
C4 C 0.2682(3) 0.5112(7) 0.0204(3)
C5 C 0.2300(3) 0.6387(7) 0.0583(3)
C6 C 0.2646(3) 0.4065(7) -0.0092(4)
H3 H 0.22890 0.38020 -0.01380
H4 H 0.28870 0.35830 0.01420
H5 H 0.27400 0.41370 -0.04680
C7 C 0.6480(3) 0.6119(5) 0.1447(4)
C8 C 0.7064(3) 0.6258(6) 0.1708(3)
H6 H 0.72040 0.55770 0.18490
H7 H 0.72430 0.64590 0.13940
C9 C 0.7219(3) 0.7020(7) 0.2187(3)
C10 C 0.7197(3) 0.8079(8) 0.2164(4)
C11 C 0.2404(3) 0.7915(6) 0.1919(3)
C12 C 0.6964(4) 0.8743(7) 0.1650(4)
H8 H 0.70020 0.94720 0.17560
H9 H 0.65930 0.85780 0.15260
H10 H 0.71470 0.86050 0.13360
C13 C 0.4039(3) 0.4548(6) 0.2180(4)
H11 H 0.43390 0.40690 0.22200
H12 H 0.39100 0.45040 0.25430
C14 C 0.3652(6) 0.4109(10) 0.1771(5)
H13 H 0.37470 0.42250 0.13930
H14 H 0.33260 0.44970 0.17710
C15 C 0.3527(6) 0.2952(10) 0.1813(6)
H15 H 0.38230 0.26130 0.20690
H16 H 0.32160 0.28800 0.19900
C16 C 0.3430(7) 0.2430(13) 0.1271(7)
H17 H 0.33460 0.17060 0.13280
H18 H 0.37410 0.24690 0.11000
H19 H 0.31350 0.27580 0.10150
C17 C 0.4129(3) 0.7620(6) 0.2219(3)
H20 H 0.37450 0.76140 0.21910
H21 H 0.42840 0.78690 0.26080
C18 C 0.4241(5) 0.8395(8) 0.1817(5)
H22 H 0.41080 0.81480 0.14220
H23 H 0.46240 0.84740 0.18660
C19 C 0.3991(8) 0.9492(10) 0.1892(9)
H24 H 0.38220 0.94890 0.22300
H25 H 0.42640 1.00300 0.19480
C20 C 0.3595(11) 0.970(2) 0.1361(13)
H26 H 0.34200 1.03590 0.14030
H27 H 0.33370 0.91480 0.12990
H28 H 0.37700 0.97450 0.10330
C21 C 0.5578(3) 0.4161(5) 0.1128(3)
H29 H 0.55760 0.40340 0.07180
H30 H 0.59420 0.40580 0.13370
C22 C 0.5244(3) 0.3345(7) 0.1329(4)
H31 H 0.48940 0.33570 0.10770
H32 H 0.51990 0.35200 0.17210
C23 C 0.5463(4) 0.2254(7) 0.1334(5)
H33 H 0.54870 0.20620 0.09370
H34 H 0.58220 0.22520 0.15660
C24 C 0.5147(6) 0.1451(9) 0.1567(7)
H35 H 0.53130 0.07760 0.15560
H36 H 0.47940 0.14310 0.13340
H37 H 0.51290 0.16220 0.19630
C25 C 0.5225(4) 0.7120(8) 0.0718(4)
H38 H 0.51720 0.69010 0.03120
H39 H 0.48860 0.73930 0.07780
C26 C 0.5574(5) 0.7952(10) 0.0782(7)
H40 H 0.59300 0.76820 0.07910
H41 H 0.55740 0.82850 0.11560
C27 C 0.5456(6) 0.8782(12) 0.0308(7)
H42 H 0.53860 0.84340 -0.00690
H43 H 0.51330 0.91500 0.03490
C28 C 0.5857(6) 0.9518(16) 0.0312(10)
H44 H 0.57520 1.00030 -0.00050
H45 H 0.61780 0.91660 0.02680
H46 H 0.59180 0.98940 0.06760
C11F C 0.7596(3) 0.7915(6) 0.3081(3)
S4F S 0.78728(8) 0.83472(18) 0.37933(9)
S2F S 0.82230(8) 0.70317(19) 0.41733(9)
C5F C 0.7700(3) 0.6387(7) 0.4417(3)
N1F N 0.7783(2) 0.5488(6) 0.4658(3)
C4F C 0.7318(3) 0.5112(7) 0.4796(3)
C3F C 0.6884(3) 0.5734(6) 0.4653(3)
S1F S 0.70594(7) 0.68540(16) 0.43222(9)
C2F C 0.6339(3) 0.5569(6) 0.4755(3)
C1F C 0.5890(3) 0.5688(6) 0.4244(3)
O1F O 0.59687(16) 0.6174(4) 0.37981(18)
Sn1F Sn 0.563288(16) 0.60640(4) 0.283009(19)
O5F O 0.48891(15) 0.5953(3) 0.30208(16)
C13F C 0.5961(3) 0.4548(6) 0.2820(4)
H11F H 0.56610 0.40690 0.27800
H12F H 0.60900 0.45040 0.24570
C14F C 0.6348(6) 0.4109(10) 0.3229(5)
H13F H 0.62530 0.42250 0.36070
H14F H 0.66740 0.44970 0.32290
C15F C 0.6473(6) 0.2952(10) 0.3187(6)
H15F H 0.61770 0.26130 0.29310
H16F H 0.67840 0.28800 0.30100
C16F C 0.6570(7) 0.2430(13) 0.3729(7)
H17F H 0.66540 0.17060 0.36720
H18F H 0.62590 0.24690 0.39000
H19F H 0.68650 0.27580 0.39850
C17F C 0.5871(3) 0.7620(6) 0.2781(3)
H20F H 0.62550 0.76140 0.28090
H21F H 0.57160 0.78690 0.23920
C18F C 0.5759(5) 0.8395(8) 0.3183(5)
H22F H 0.58920 0.81480 0.35780
H23F H 0.53760 0.84740 0.31340
C19F C 0.6009(8) 0.9492(10) 0.3108(9)
H24F H 0.61780 0.94890 0.27700
H25F H 0.57360 1.00300 0.30520
C20F C 0.6405(11) 0.970(2) 0.3639(13)
H26F H 0.65800 1.03590 0.35970
H27F H 0.66630 0.91480 0.37010
H28F H 0.62300 0.97450 0.39670
Sn2F Sn 0.462261(17) 0.57679(4) 0.37791(2)
O2F O 0.54547(18) 0.5247(4) 0.4264(2)
O3F O 0.38556(16) 0.6176(3) 0.32131(19)
C7F C 0.3520(3) 0.6119(5) 0.3553(4)
O4F O 0.36596(18) 0.5924(4) 0.4074(2)
C8F C 0.2936(3) 0.6258(6) 0.3292(3)
H6F H 0.27960 0.55770 0.31510
H7F H 0.27570 0.64590 0.36060
C9F C 0.2781(3) 0.7020(7) 0.2813(3)
S3F S 0.24801(8) 0.66301(16) 0.21288(9)
N2F N 0.2588(3) 0.8597(5) 0.2310(3)
C10F C 0.2803(3) 0.8079(8) 0.2836(4)
C12F C 0.3036(4) 0.8743(7) 0.3350(4)
H8F H 0.29980 0.94720 0.32440
H9F H 0.34070 0.85780 0.34740
H10F H 0.28530 0.86050 0.36640
C21F C 0.4422(3) 0.4161(5) 0.3872(3)
H29F H 0.44240 0.40340 0.42820
H30F H 0.40580 0.40580 0.36630
C22F C 0.4756(3) 0.3345(7) 0.3671(4)
H31F H 0.51060 0.33570 0.39230
H32F H 0.48010 0.35200 0.32790
C23F C 0.4537(4) 0.2254(7) 0.3666(5)
H33F H 0.45130 0.20620 0.40630
H34F H 0.41780 0.22520 0.34340
C24F C 0.4853(6) 0.1451(9) 0.3433(7)
H35F H 0.46870 0.07760 0.34440
H36F H 0.52060 0.14310 0.36660
H37F H 0.48710 0.16220 0.30370
C25F C 0.4775(4) 0.7120(8) 0.4282(4)
H38F H 0.48280 0.69010 0.46880
H39F H 0.51140 0.73930 0.42220
C26F C 0.4426(5) 0.7952(10) 0.4218(7)
H40F H 0.40700 0.76820 0.42090
H41F H 0.44260 0.82850 0.38440
C27F C 0.4544(6) 0.8782(12) 0.4692(7)
H42F H 0.46140 0.84340 0.50690
H43F H 0.48670 0.91500 0.46510
C28F C 0.4143(6) 0.9518(16) 0.4688(10)
H44F H 0.42480 1.00030 0.50050
H45F H 0.38220 0.91660 0.47320
H46F H 0.40820 0.98940 0.43240
H1F H 0.62800 0.60600 0.50540
H2F H 0.63210 0.48670 0.49120
C6F C 0.7354(3) 0.4065(7) 0.5092(4)
H3F H 0.77110 0.38020 0.51380
H4F H 0.71130 0.35830 0.48580
H5F H 0.72600 0.41370 0.54680
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Sn1 O1 2.258 1_555 1_555
Sn2 O2 2.304 1_555 1_555
N1 C4 1.378 1_555 1_555
N2 C10 1.406 1_555 1_555
O1 C1 1.260 1_555 1_555
O2 C1 1.256 1_555 1_555
O3 Sn2 2.202 1_555 1_555
O4 Sn2 2.692 1_555 1_555
O5 Sn1 2.043 1_555 1_555
S1 C3 1.721 1_555 1_555
S2 S4 2.019 1_555 1_555
S3 C9 1.705 1_555 1_555
S4 C11 1.762 1_555 1_555
C1 C2 1.492 1_555 1_555
C2 H1 0.970 1_555 1_555
H2 C2 0.970 1_555 1_555
C3 C2 1.475 1_555 1_555
C4 C3 1.351 1_555 1_555
C5 N1 1.273 1_555 1_555
C6 C4 1.495 1_555 1_555
H3 C6 0.959 1_555 1_555
H4 C6 0.960 1_555 1_555
H5 C6 0.958 1_555 1_555
C7 O3 1.280 1_555 1_555
C8 C7 1.509 1_555 1_555
H6 C8 0.970 1_555 1_555
H7 C8 0.971 1_555 1_555
C9 C8 1.474 1_555 1_555
C10 C9 1.349 1_555 1_555
C11 S3F 1.706 1_555 1_555
C12 C10 1.492 1_555 1_555
H8 C12 0.960 1_555 1_555
H9 C12 0.960 1_555 1_555
H10 C12 0.960 1_555 1_555
C13 Sn1 2.105 1_555 1_555
H11 C13 0.970 1_555 1_555
H12 C13 0.969 1_555 1_555
C14 C13 1.354 1_555 1_555
H13 C14 0.971 1_555 1_555
H14 C14 0.969 1_555 1_555
C15 C14 1.513 1_555 1_555
H15 C15 0.969 1_555 1_555
H16 C15 0.970 1_555 1_555
C16 C15 1.407 1_555 1_555
H17 C16 0.961 1_555 1_555
H18 C16 0.959 1_555 1_555
H19 C16 0.961 1_555 1_555
C17 Sn1 2.080 1_555 1_555
H20 C17 0.972 1_555 1_555
H21 C17 0.970 1_555 1_555
C18 C17 1.428 1_555 1_555
H22 C18 0.970 1_555 1_555
H23 C18 0.969 1_555 1_555
C19 C18 1.559 1_555 1_555
H24 C19 0.971 1_555 1_555
H25 C19 0.968 1_555 1_555
C20 C19 1.463 1_555 1_555
H26 C20 0.964 1_555 1_555
H27 C20 0.955 1_555 1_555
H28 C20 0.961 1_555 1_555
C21 Sn2 2.129 1_555 1_555
H29 C21 0.969 1_555 1_555
H30 C21 0.972 1_555 1_555
C22 C21 1.478 1_555 1_555
H31 C22 0.970 1_555 1_555
H32 C22 0.970 1_555 1_555
C23 C22 1.496 1_555 1_555
H33 C23 0.971 1_555 1_555
H34 C23 0.971 1_555 1_555
C24 C23 1.471 1_555 1_555
H35 C24 0.960 1_555 1_555
H36 C24 0.959 1_555 1_555
H37 C24 0.959 1_555 1_555
C25 Sn2 2.075 1_555 1_555
H38 C25 0.971 1_555 1_555
H39 C25 0.970 1_555 1_555
C26 C25 1.374 1_555 1_555
H40 C26 0.970 1_555 1_555
H41 C26 0.970 1_555 1_555
C27 C26 1.516 1_555 1_555
H42 C27 0.970 1_555 1_555
H43 C27 0.971 1_555 1_555
C28 C27 1.388 1_555 1_555
H44 C28 0.960 1_555 1_555
H45 C28 0.958 1_555 1_555
H46 C28 0.960 1_555 1_555
C11F N2 1.280 1_555 1_555
S4F C11F 1.762 1_555 1_555
S2F S4F 2.019 1_555 1_555
C5F S2F 1.756 1_555 1_555
N1F C5F 1.273 1_555 1_555
C4F N1F 1.378 1_555 1_555
C3F C4F 1.351 1_555 1_555
S1F C5F 1.717 1_555 1_555
C2F C3F 1.475 1_555 1_555
C1F C2F 1.492 1_555 1_555
O1F C1F 1.260 1_555 1_555
Sn1F O5 2.169 1_555 1_555
O5F Sn1 2.169 1_555 1_555
C13F Sn1F 2.105 1_555 1_555
H11F C13F 0.970 1_555 1_555
H12F C13F 0.969 1_555 1_555
C14F C13F 1.354 1_555 1_555
H13F C14F 0.971 1_555 1_555
H14F C14F 0.969 1_555 1_555
C15F C14F 1.513 1_555 1_555
H15F C15F 0.969 1_555 1_555
H16F C15F 0.970 1_555 1_555
C16F C15F 1.407 1_555 1_555
H17F C16F 0.961 1_555 1_555
H18F C16F 0.959 1_555 1_555
H19F C16F 0.961 1_555 1_555
C17F Sn1F 2.080 1_555 1_555
H20F C17F 0.972 1_555 1_555
H21F C17F 0.970 1_555 1_555
C18F C17F 1.428 1_555 1_555
H22F C18F 0.970 1_555 1_555
H23F C18F 0.969 1_555 1_555
C19F C18F 1.559 1_555 1_555
H24F C19F 0.971 1_555 1_555
H25F C19F 0.968 1_555 1_555
C20F C19F 1.463 1_555 1_555
H26F C20F 0.964 1_555 1_555
H27F C20F 0.955 1_555 1_555
H28F C20F 0.961 1_555 1_555
Sn2F O5F 2.031 1_555 1_555
O2F C1F 1.256 1_555 1_555
O3F Sn2F 2.202 1_555 1_555
C7F O3F 1.280 1_555 1_555
O4F Sn2F 2.692 1_555 1_555
C8F C7F 1.509 1_555 1_555
H6F C8F 0.970 1_555 1_555
H7F C8F 0.971 1_555 1_555
C9F C8F 1.474 1_555 1_555
S3F C9F 1.705 1_555 1_555
N2F C11 1.280 1_555 1_555
C10F C9F 1.349 1_555 1_555
C12F C10F 1.492 1_555 1_555
H8F C12F 0.960 1_555 1_555
H9F C12F 0.960 1_555 1_555
H10F C12F 0.960 1_555 1_555
C21F Sn2F 2.129 1_555 1_555
H29F C21F 0.969 1_555 1_555
H30F C21F 0.972 1_555 1_555
C22F C21F 1.478 1_555 1_555
H31F C22F 0.970 1_555 1_555
H32F C22F 0.970 1_555 1_555
C23F C22F 1.496 1_555 1_555
H33F C23F 0.971 1_555 1_555
H34F C23F 0.971 1_555 1_555
C24F C23F 1.471 1_555 1_555
H35F C24F 0.960 1_555 1_555
H36F C24F 0.959 1_555 1_555
H37F C24F 0.959 1_555 1_555
C25F Sn2F 2.075 1_555 1_555
H38F C25F 0.971 1_555 1_555
H39F C25F 0.970 1_555 1_555
C26F C25F 1.374 1_555 1_555
H40F C26F 0.970 1_555 1_555
H41F C26F 0.970 1_555 1_555
C27F C26F 1.516 1_555 1_555
H42F C27F 0.970 1_555 1_555
H43F C27F 0.971 1_555 1_555
C28F C27F 1.388 1_555 1_555
H44F C28F 0.960 1_555 1_555
H45F C28F 0.958 1_555 1_555
H46F C28F 0.960 1_555 1_555
H1F C2F 0.970 1_555 1_555
H2F C2F 0.970 1_555 1_555
C6F C4F 1.495 1_555 1_555
H3F C6F 0.959 1_555 1_555
H4F C6F 0.960 1_555 1_555
H5F C6F 0.958 1_555 1_555
Sn2 O5 2.031 1_555 1_555
O4 C7 1.223 1_555 1_555
S1 C5 1.717 1_555 1_555
S2 C5 1.756 1_555 1_555
S3 C11F 1.706 1_555 1_555
C3F S1F 1.721 1_555 1_555
O1F Sn1F 2.258 1_555 1_555
Sn1F O5F 2.043 1_555 1_555
Sn2F O2F 2.304 1_555 1_555
C7F O4F 1.223 1_555 1_555
N2F C10F 1.406 1_555 1_555
#END

data_CSD_CIF_BIZTUZ
_audit_creation_date 1983-06-14
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD BIZTUZ
_chemical_formula_sum 'C19 H20 B1 N8 Rh1'
_chemical_formula_moiety
;
C19 H20 B1 N8 Rh1
;
_journal_coden_Cambridge 579
_journal_volume 1
_journal_year 1982
_journal_page_first 1132
_journal_name_full 'Organometallics '
loop_
_publ_author_name
"M.Cocivera"
"G.Ferguson"
"B.Kaitner"
"F.J.Lalor"
"D.J.O'Sullivan"
"M.Parvez"
"B.Ruhl"
_chemical_name_systematic
;
(η⁴-Norbornadiene)-tetrakis(1-pyrazolyl)-borato-rhodium
;
_cell_volume   1996.750
_exptl_crystal_density_diffrn 1.58
_exptl_special_details
;
H44 has been removed because of suspected error

;
_diffrn_ambient_temperature ?
_diffrn_special_details
;
The study was carried out at room temperature,in the range 283-303K

;
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.035
_refine_ls_wR_factor_gt 0.035
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 21/c'
_symmetry_Int_Tables_number 14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,1/2+y,1/2-z
3 -x,-y,-z
4 x,-1/2-y,-1/2+z
_cell_length_a 8.226(1)
_cell_length_b 24.500(4)
_cell_length_c 9.909(1)
_cell_angle_alpha 90
_cell_angle_beta 90.96(1)
_cell_angle_gamma 90
_cell_formula_units_Z 4
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
B 0.83
N 0.68
Rh 1.45
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Rh1 Rh 0.09120 0.17218 0.18560
B1 B -0.13830 0.11420 0.42120
N1 N 0.15710 0.13000 0.35890
N2 N 0.04640 0.11300 0.45090
C1 C 0.12690 0.09200 0.55940
C2 C 0.29120 0.09580 0.53770
C3 C 0.30490 0.11930 0.41110
N3 N -0.11870 0.19830 0.27710
N4 N -0.19050 0.17280 0.38370
C4 C -0.32230 0.20100 0.42100
C5 C -0.33660 0.24620 0.34040
C6 C -0.20840 0.24340 0.25220
N5 N -0.22600 0.09470 0.54470
N6 N -0.29160 0.04380 0.56580
C7 C -0.33190 0.04180 0.70090
C8 C -0.28700 0.09330 0.75250
C9 C -0.22400 0.12420 0.66140
N7 N -0.17650 0.07740 0.29940
N8 N -0.32400 0.08260 0.23500
C10 C -0.32090 0.04630 0.13560
C11 C -0.17460 0.01850 0.13320
C12 C -0.08480 0.03910 0.23850
C13 C 0.13590 0.14520 -0.07830
C14 C 0.23600 0.12900 0.04790
C15 C 0.31920 0.17610 0.08730
C16 C 0.27180 0.21990 -0.01310
C17 C 0.09340 0.22950 0.02430
C18 C 0.01030 0.18280 -0.01630
C19 C 0.25140 0.18630 -0.14380
H1 H 0.07100 0.07500 0.64800
H2 H 0.38900 0.08300 0.60500
H3 H 0.41800 0.12800 0.36200
H4 H -0.40300 0.19000 0.50100
H5 H -0.42900 0.27800 0.34500
H6 H -0.18400 0.27300 0.17500
H7 H -0.38600 0.00800 0.75500
H8 H -0.30300 0.10600 0.85600
H9 H -0.17900 0.16500 0.67500
H10 H -0.42000 0.03900 0.06500
H11 H 0.03700 0.02700 0.26800
H12 H 0.09000 0.11300 -0.14200
H13 H 0.24100 0.09000 0.09600
H14 H 0.40100 0.18100 0.17300
H15 H 0.35000 0.25500 -0.01800
H16 H 0.04300 0.26500 0.07200
H17 H -0.11800 0.17500 -0.00600
H18 H 0.36300 0.16800 -0.17700
H19 H 0.19600 0.20900 -0.22600
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Rh1 N1 2.069 1_555 1_555
B1 N2 1.543 1_555 1_555
N1 N2 1.364 1_555 1_555
N2 C1 1.355 1_555 1_555
C1 C2 1.375 1_555 1_555
C2 C3 1.387 1_555 1_555
C3 N1 1.339 1_555 1_555
N3 Rh1 2.065 1_555 1_555
N4 B1 1.542 1_555 1_555
C4 N4 1.343 1_555 1_555
C5 C4 1.369 1_555 1_555
C6 N3 1.349 1_555 1_555
N5 B1 1.509 1_555 1_555
N6 N5 1.376 1_555 1_555
C7 N6 1.385 1_555 1_555
C8 C7 1.408 1_555 1_555
C9 N5 1.364 1_555 1_555
N7 B1 1.535 1_555 1_555
N8 N7 1.367 1_555 1_555
C10 N8 1.328 1_555 1_555
C11 C10 1.383 1_555 1_555
C12 N7 1.352 1_555 1_555
C13 C14 1.538 1_555 1_555
C14 Rh1 2.110 1_555 1_555
C15 Rh1 2.130 1_555 1_555
C16 C15 1.510 1_555 1_555
C17 Rh1 2.128 1_555 1_555
C18 Rh1 2.114 1_555 1_555
C19 C13 1.536 1_555 1_555
H1 C1 1.081 1_555 1_555
H2 C2 1.083 1_555 1_555
H3 C3 1.078 1_555 1_555
H4 C4 1.077 1_555 1_555
H5 C5 1.090 1_555 1_555
H6 C6 1.075 1_555 1_555
H7 C7 1.086 1_555 1_555
H8 C8 1.082 1_555 1_555
H9 C9 1.074 1_555 1_555
H10 C10 1.080 1_555 1_555
H11 C12 1.080 1_555 1_555
H12 C13 1.075 1_555 1_555
H13 C14 1.068 1_555 1_555
H14 C15 1.081 1_555 1_555
H15 C16 1.076 1_555 1_555
H16 C17 1.076 1_555 1_555
H17 C18 1.079 1_555 1_555
H18 C19 1.078 1_555 1_555
H19 C19 1.081 1_555 1_555
N3 N4 1.370 1_555 1_555
C5 C6 1.383 1_555 1_555
C8 C9 1.293 1_555 1_555
C11 C12 1.365 1_555 1_555
C13 C18 1.521 1_555 1_555
C14 C15 1.394 1_555 1_555
C16 C17 1.538 1_555 1_555
C16 C19 1.541 1_555 1_555
C17 C18 1.389 1_555 1_555
#END

data_CSD_CIF_BODDEE
_audit_creation_date 2008-11-25
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD BODDEE
_database_code_depnum_ccdc_archive 'CCDC 669028'
_chemical_formula_sum 'C44.5 H37 O4.5 P2'
_chemical_formula_moiety
;
C43 H34 O4 P2,0.5(C3 H6 O1)
;
_journal_coden_Cambridge 579
_journal_volume 27
_journal_year 2008
_journal_page_first 2189
_journal_name_full 'Organometallics '
loop_
_publ_author_name
"A.P.V.Gothlich"
"M.Tensfeldt"
"H.Rothfuss"
"M.E.Tauchert"
"D.Haap"
"F.Rominger"
"P.Hofmann"
_chemical_name_systematic
;
cis-2,3-bis(o-(2-Dibenzo(d,f)-1,3,2-dioxaphosphepinyl)phenyl)norbornane 
acetone solvate
;
_cell_volume   1835.976
_exptl_crystal_colour 'colorless'
_exptl_crystal_density_diffrn 1.284
_exptl_crystal_description 'polyhedron'
_exptl_crystal_preparation 'acetone'
_diffrn_ambient_temperature 200
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.0497
_refine_ls_wR_factor_gt 0.0497
_symmetry_cell_setting triclinic
_symmetry_space_group_name_H-M 'P -1'
_symmetry_Int_Tables_number 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,-z
_cell_length_a 10.8707(6)
_cell_length_b 13.7375(7)
_cell_length_c 14.6381(8)
_cell_angle_alpha 69.452(2)
_cell_angle_beta 69.297(1)
_cell_angle_gamma 68.116(1)
_cell_formula_units_Z 2
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
O 0.68
P 1.05
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
P1 P -0.11317(14) 0.86657(11) 0.69388(10)
P2 P 0.19677(13) 0.79141(10) 0.46561(10)
O1 O -0.2754(3) 0.9309(2) 0.7313(2)
O2 O -0.0836(3) 0.7886(2) 0.8035(2)
O3 O 0.3409(3) 0.8257(2) 0.4134(2)
O4 O 0.2545(3) 0.6667(2) 0.5314(2)
C1 C -0.1245(4) 0.8871(3) 0.4801(3)
H1 H -0.09070 0.92650 0.50780
C2 C -0.0464(4) 0.9033(3) 0.3637(3)
H2 H 0.00170 0.95840 0.34960
C3 C -0.1651(4) 0.9645(4) 0.3127(3)
H3 H -0.13600 1.00060 0.23940
C4 C -0.2606(5) 0.8942(4) 0.3367(3)
H4 H -0.20710 0.81980 0.32980
H5 H -0.32310 0.92670 0.29160
C5 C -0.3417(4) 0.8934(4) 0.4478(3)
H6 H -0.44030 0.93160 0.45300
H7 H -0.33190 0.81840 0.49090
C6 C -0.2742(4) 0.9540(4) 0.4769(3)
H8 H -0.33010 0.98110 0.53850
C7 C -0.2535(5) 1.0439(4) 0.3800(3)
H9 H -0.20290 1.08960 0.38200
H10 H -0.34030 1.08970 0.36140
C8 C -0.1157(4) 0.7571(4) 0.6519(3)
C9 C -0.1125(4) 0.7748(3) 0.5502(3)
C10 C -0.1035(4) 0.6866(4) 0.5197(4)
H11 H -0.09820 0.69600 0.45110
C11 C -0.1020(4) 0.5864(4) 0.5856(4)
H12 H -0.09750 0.52840 0.56250
C12 C -0.1071(5) 0.5698(4) 0.6852(4)
H13 H -0.10620 0.50050 0.73090
C13 C -0.1136(5) 0.6542(4) 0.7176(4)
H14 H -0.11680 0.64270 0.78620
C14 C -0.3681(5) 0.8829(4) 0.8102(4)
C15 C -0.4705(5) 0.8677(4) 0.7868(4)
H15 H -0.47060 0.88280 0.71830
C16 C -0.5724(6) 0.8306(5) 0.8629(5)
H16 H -0.64410 0.82110 0.84710
C17 C -0.5715(6) 0.8069(5) 0.9625(5)
H17 H -0.64190 0.78080 1.01520
C18 C -0.4664(6) 0.8217(5) 0.9853(4)
H18 H -0.46580 0.80610 1.05380
C19 C -0.3629(5) 0.8590(4) 0.9090(4)
C20 C -0.2491(5) 0.8723(4) 0.9334(4)
C21 C -0.2729(6) 0.9157(4) 1.0143(4)
H19 H -0.36420 0.94090 1.05230
C22 C -0.1645(7) 0.9220(5) 1.0392(4)
H20 H -0.18160 0.95080 1.09420
C23 C -0.0342(7) 0.8869(4) 0.9846(4)
H21 H 0.03950 0.89190 1.00180
C24 C -0.0063(5) 0.8443(4) 0.9048(4)
H22 H 0.08550 0.81940 0.86750
C25 C -0.1134(6) 0.8382(4) 0.8801(4)
C26 C 0.0636(4) 0.8110(4) 0.3245(3)
C27 C 0.0611(5) 0.7857(4) 0.2408(3)
H23 H -0.01290 0.82600 0.21020
C28 C 0.1634(5) 0.7039(4) 0.2013(3)
H24 H 0.16000 0.68990 0.14330
C29 C 0.2703(5) 0.6424(4) 0.2452(4)
H25 H 0.33920 0.58470 0.21920
C30 C 0.2759(5) 0.6660(4) 0.3278(4)
H26 H 0.34910 0.62320 0.35860
C31 C 0.1776(5) 0.7503(4) 0.3670(3)
C32 C 0.4692(5) 0.7544(4) 0.3836(4)
C33 C 0.5356(6) 0.7713(4) 0.2833(4)
H27 H 0.49290 0.82870 0.23520
C34 C 0.6656(6) 0.7042(5) 0.2521(4)
H28 H 0.71240 0.71560 0.18250
C35 C 0.7258(6) 0.6225(5) 0.3211(5)
H29 H 0.81400 0.57560 0.29970
C36 C 0.6592(5) 0.6069(4) 0.4226(4)
H30 H 0.70360 0.55020 0.47020
C37 C 0.5288(5) 0.6725(4) 0.4567(4)
C38 C 0.4597(5) 0.6565(3) 0.5654(4)
C39 C 0.5266(5) 0.6425(4) 0.6367(4)
H31 H 0.62060 0.64040 0.61530
C40 C 0.4591(6) 0.6317(4) 0.7371(4)
H32 H 0.50630 0.62300 0.78420
C41 C 0.3228(6) 0.6333(4) 0.7696(4)
H33 H 0.27650 0.62590 0.83910
C42 C 0.2541(5) 0.6456(4) 0.7019(4)
H34 H 0.16060 0.64610 0.72400
C43 C 0.3233(5) 0.6573(4) 0.6008(4)
C44 C -0.130(3) 0.5702(16) 1.0326(11)
H35 H -0.03070 0.54310 1.02660
H36 H -0.17940 0.55900 1.10410
H37 H -0.15380 0.64780 0.99920
C45 C -0.168(3) 0.510(2) 0.9832(13)
C46 C -0.297(3) 0.514(2) 0.9628(17)
H38 H -0.27660 0.45870 0.92790
H39 H -0.33290 0.58600 0.92050
H40 H -0.36640 0.50100 1.02690
O5 O -0.080(3) 0.4426(14) 0.9599(14)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
P1 O1 1.639 1_555 1_555
P2 O3 1.647 1_555 1_555
O1 C14 1.386 1_555 1_555
O2 P1 1.651 1_555 1_555
O3 C32 1.395 1_555 1_555
O4 P2 1.650 1_555 1_555
C1 H1 1.000 1_555 1_555
C2 C1 1.589 1_555 1_555
H2 C2 0.999 1_555 1_555
C3 C2 1.537 1_555 1_555
H3 C3 1.000 1_555 1_555
C4 C3 1.544 1_555 1_555
H4 C4 0.990 1_555 1_555
H5 C4 0.990 1_555 1_555
C5 C4 1.550 1_555 1_555
H6 C5 0.991 1_555 1_555
H7 C5 0.990 1_555 1_555
C6 C1 1.550 1_555 1_555
H8 C6 1.000 1_555 1_555
C7 C3 1.545 1_555 1_555
H9 C7 0.990 1_555 1_555
H10 C7 0.990 1_555 1_555
C8 P1 1.825 1_555 1_555
C9 C1 1.511 1_555 1_555
C10 C9 1.392 1_555 1_555
H11 C10 0.950 1_555 1_555
C11 C10 1.374 1_555 1_555
H12 C11 0.949 1_555 1_555
C12 C11 1.378 1_555 1_555
H13 C12 0.951 1_555 1_555
C13 C8 1.400 1_555 1_555
H14 C13 0.950 1_555 1_555
C14 C15 1.376 1_555 1_555
C15 H15 0.950 1_555 1_555
C16 C15 1.370 1_555 1_555
H16 C16 0.950 1_555 1_555
C17 C16 1.381 1_555 1_555
H17 C17 0.950 1_555 1_555
C18 C17 1.396 1_555 1_555
H18 C18 0.951 1_555 1_555
C19 C14 1.383 1_555 1_555
C20 C19 1.489 1_555 1_555
C21 C20 1.410 1_555 1_555
H19 C21 0.950 1_555 1_555
C22 C21 1.390 1_555 1_555
H20 C22 0.950 1_555 1_555
C23 C22 1.356 1_555 1_555
H21 C23 0.952 1_555 1_555
C24 C23 1.377 1_555 1_555
H22 C24 0.950 1_555 1_555
C25 O2 1.393 1_555 1_555
C26 C2 1.504 1_555 1_555
C27 C26 1.397 1_555 1_555
H23 C27 0.950 1_555 1_555
C28 C27 1.380 1_555 1_555
H24 C28 0.949 1_555 1_555
C29 C28 1.376 1_555 1_555
H25 C29 0.950 1_555 1_555
C30 C29 1.383 1_555 1_555
H26 C30 0.949 1_555 1_555
C31 P2 1.822 1_555 1_555
C32 C33 1.366 1_555 1_555
C33 H27 0.949 1_555 1_555
C34 C33 1.387 1_555 1_555
H28 C34 0.950 1_555 1_555
C35 C34 1.354 1_555 1_555
H29 C35 0.949 1_555 1_555
C36 C35 1.382 1_555 1_555
H30 C36 0.950 1_555 1_555
C37 C32 1.390 1_555 1_555
C38 C37 1.475 1_555 1_555
C39 C38 1.395 1_555 1_555
H31 C39 0.949 1_555 1_555
C40 C39 1.373 1_555 1_555
H32 C40 0.948 1_555 1_555
C41 C40 1.381 1_555 1_555
H33 C41 0.950 1_555 1_555
C42 C41 1.371 1_555 1_555
H34 C42 0.950 1_555 1_555
C43 O4 1.408 1_555 1_555
C44 H35 0.984 1_555 1_555
H36 C44 0.979 1_555 1_555
H37 C44 0.980 1_555 1_555
C45 C44 1.504 1_555 1_555
C46 C45 1.512 1_555 1_555
H38 C46 0.977 1_555 1_555
H39 C46 0.983 1_555 1_555
H40 C46 0.982 1_555 1_555
O5 C45 1.104 1_555 1_555
C5 C6 1.529 1_555 1_555
C6 C7 1.530 1_555 1_555
C8 C9 1.411 1_555 1_555
C12 C13 1.369 1_555 1_555
C18 C19 1.384 1_555 1_555
C20 C25 1.390 1_555 1_555
C24 C25 1.373 1_555 1_555
C26 C31 1.424 1_555 1_555
C30 C31 1.387 1_555 1_555
C36 C37 1.391 1_555 1_555
C38 C43 1.384 1_555 1_555
C42 C43 1.385 1_555 1_555
#END

data_CSD_CIF_BONJIY
_audit_creation_date 2009-08-25
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD BONJIY
_database_code_depnum_ccdc_archive 'CCDC 714681'
_chemical_formula_sum 'C16 H12 S4'
_chemical_formula_moiety
;
C16 H12 S4
;
_journal_coden_Cambridge 241
_journal_volume 38
_journal_year 2009
_journal_page_first 200
_journal_name_full 'Chem.Lett. '
loop_
_publ_author_name
"T.Yoshino"
"K.Shibata"
"H.Wada"
"Y.Bando"
"K.Ishikawa"
"H.Takezoe"
"T.Mori"
_chemical_name_systematic
;
5-Methyl-2-(5-methyl-1,3-benzodithiol-2-ylidene)-1,3-benzodithiole
;
_cell_volume    745.301
_exptl_crystal_colour 'colorless'
_exptl_crystal_density_diffrn 1.482
_exptl_crystal_description 'prismatic'
_diffrn_ambient_temperature 293.2
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.045
_refine_ls_wR_factor_gt 0.045
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 21'
_symmetry_Int_Tables_number 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,1/2+y,-z
_cell_length_a 16.467(6)
_cell_length_b 7.533(4)
_cell_length_c 6.080(2)
_cell_angle_alpha 90
_cell_angle_beta 98.81(3)
_cell_angle_gamma 90
_cell_formula_units_Z 2
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
S 1.02
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
S1 S 0.8287(2) 0.10440 0.8089(4)
S2 S 0.8647(2) 0.2762(7) 0.3953(4)
S3 S 0.6372(2) 0.0862(7) 0.6071(4)
S4 S 0.6714(2) 0.2550(3) 0.1902(4)
C1 C 1.1813(3) 0.2662(9) 0.7157(9)
C2 C 1.0895(6) 0.233(2) 0.735(2)
C3 C 1.0804(6) 0.152(2) 0.928(2)
C4 C 1.0010(6) 0.107(1) 0.961(2)
C5 C 0.9291(6) 0.154(1) 0.783(1)
C6 C 0.9496(6) 0.233(1) 0.589(1)
C7 C 1.0272(7) 0.268(2) 0.563(2)
C8 C 0.7860(8) 0.189(2) 0.547(2)
C9 C 0.7074(7) 0.180(1) 0.465(2)
C10 C 0.5524(6) 0.128(2) 0.390(1)
C11 C 0.4693(7) 0.084(2) 0.417(2)
C12 C 0.4031(6) 0.132(1) 0.256(2)
C13 C 0.4289(6) 0.215(2) 0.062(1)
C14 C 0.5075(5) 0.247(2) 0.039(2)
C15 C 0.5646(6) 0.210(1) 0.195(1)
C16 C 0.3538(4) 0.260(1) -0.104(1)
H1 H 1.21410 0.27560 0.85980
H2 H 1.20250 0.17020 0.63800
H3 H 1.18730 0.37350 0.63600
H4 H 1.12460 0.12470 1.05220
H5 H 0.99060 0.05720 1.09430
H6 H 1.04100 0.33420 0.42190
H7 H 0.46200 0.03640 0.55400
H8 H 0.34400 0.10690 0.27530
H9 H 0.52010 0.31300 -0.09900
H10 H 0.30790 0.29180 -0.03390
H11 H 0.33920 0.16170 -0.19990
H12 H 0.36680 0.35880 -0.19210
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
S1 C5 1.726 1_555 1_555
S2 C6 1.716 1_555 1_555
S3 C9 1.699 1_555 1_555
S4 C9 1.777 1_555 1_555
C1 C2 1.554 1_555 1_555
C2 C3 1.351 1_555 1_555
C3 C4 1.395 1_555 1_555
C4 C5 1.519 1_555 1_555
C5 C6 1.408 1_555 1_555
C6 C7 1.338 1_555 1_555
C7 C2 1.374 1_555 1_555
C8 S1 1.759 1_555 1_555
C9 C8 1.316 1_555 1_555
C10 S3 1.796 1_555 1_555
C11 C10 1.442 1_555 1_555
C12 C11 1.397 1_555 1_555
C13 C12 1.455 1_555 1_555
C14 C13 1.345 1_555 1_555
C15 S4 1.796 1_555 1_555
C16 C13 1.510 1_555 1_555
H1 C1 0.959 1_555 1_555
H2 C1 0.958 1_555 1_555
H3 C1 0.955 1_555 1_555
H4 C3 0.987 1_555 1_555
H5 C4 0.932 1_555 1_555
H6 C7 1.047 1_555 1_555
H7 C11 0.931 1_555 1_555
H8 C12 1.016 1_555 1_555
H9 C14 1.023 1_555 1_555
H10 C16 0.953 1_555 1_555
H11 C16 0.950 1_555 1_555
H12 C16 0.960 1_555 1_555
S2 C8 1.824 1_555 1_555
C10 C15 1.379 1_555 1_555
C14 C15 1.260 1_555 1_555
#END

data_CSD_CIF_BOQXAH
_audit_creation_date 2009-08-25
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD BOQXAH
_database_code_depnum_ccdc_archive 'CCDC 690550'
_chemical_formula_sum 'C54 H84 F24 O31 S1 Y4'
_chemical_formula_moiety
;
C30 H36 F24 O25 S1 Y4,6(C4 H8 O1)
;
_journal_coden_Cambridge 1295
_journal_volume 12
_journal_year 2009
_journal_page_first 97
_journal_name_full 'Inorg.Chem.Commun. '
loop_
_publ_author_name
"S.Mishra"
"L.G.Hubert-Pfalzgraf"
"S.Daniele"
"M.Rolland"
"E.Jeanneau"
"B.Jouguet"
_chemical_name_systematic
;
tetrakis(μ₃-Hydroxo)-hexakis(μ₂-trifluoroacetato-O,O')-aqua-(trifluoroac
etato-O,O')-(trifluoroacetato-O)-(dimethylsulfoxide-O)-tris(tetrahydrofuran)-t
etra-yttrium tetrahydrofuran solvate
;
_cell_volume   2036.760
_exptl_crystal_colour 'colorless'
_exptl_crystal_density_diffrn 1.69
_exptl_crystal_description 'block'
_diffrn_ambient_temperature 150
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.0483
_refine_ls_wR_factor_gt 0.0483
_symmetry_cell_setting triclinic
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
_cell_length_a 12.74440(29)
_cell_length_b 13.59700(29)
_cell_length_c 13.68980(29)
_cell_angle_alpha 66.5113(10)
_cell_angle_beta 81.8764(14)
_cell_angle_gamma 69.4148(12)
_cell_formula_units_Z 1
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
F 0.64
O 0.68
S 1.02
Y 1.90
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
F1 F 0.8341(10) 0.3261(16) 1.0308(14)
F2 F 0.8171(11) 0.4244(7) 0.8848(19)
F3 F 0.9667(5) 0.2994(7) 0.9323(8)
F4 F 0.9133(5) 0.4357(5) 0.5342(6)
F5 F 1.0592(7) 0.3377(8) 0.6209(8)
F6 F 1.0317(9) 0.3085(7) 0.4955(7)
F7 F 1.1509(4) -0.2590(6) 0.9888(5)
F8 F 1.1479(4) -0.2567(4) 0.8364(4)
F9 F 1.0842(4) -0.3697(4) 0.9619(6)
F10 F 0.6484(5) -0.3723(4) 0.8121(5)
F11 F 0.5708(7) -0.2425(5) 0.6691(4)
F12 F 0.4782(5) -0.2825(6) 0.8096(7)
F13 F 0.4624(4) -0.3441(4) 1.1915(4)
F14 F 0.3093(5) -0.2325(5) 1.1089(5)
F15 F 0.3477(5) -0.2261(4) 1.2513(4)
F16 F 0.5526(8) -0.1087(7) 1.3365(5)
F17 F 0.7298(7) -0.1887(5) 1.3497(4)
F18 F 0.6574(6) -0.0188(5) 1.3434(4)
F19 F 0.2024(4) 0.4384(5) 0.7555(7)
F20 F 0.2916(5) 0.4923(4) 0.6112(4)
F21 F 0.3112(6) 0.5315(4) 0.7395(5)
F22 F 0.7996(13) 0.0997(6) 0.3961(5)
F23 F 0.8401(6) 0.2280(8) 0.4008(4)
F24 F 0.6799(5) 0.2543(8) 0.3726(4)
C1 C 0.3945(5) 0.3373(5) 0.7605(5)
C2 C 0.2979(6) 0.4509(6) 0.7163(6)
C3 C 0.7436(5) 0.1362(4) 0.5495(4)
C4 C 0.7653(6) 0.1785(6) 0.4285(5)
C5 C 0.9740(4) -0.1738(5) 0.9066(5)
C6 C 1.0898(5) -0.2656(5) 0.9246(6)
C7 C 0.6592(5) -0.0466(5) 1.1825(4)
C8 C 0.6528(10) -0.0911(7) 1.3058(6)
C9 C 0.8131(5) 0.2477(5) 0.9143(5)
C10 C 0.8622(7) 0.3262(9) 0.9347(12)
C11 C 0.9251(5) 0.2488(5) 0.6457(5)
C12 C 0.9803(6) 0.3341(6) 0.5743(6)
C13 C 0.4444(5) -0.1460(5) 1.0958(5)
C14 C 0.3924(6) -0.2382(5) 1.1622(5)
C15 C 0.1731(7) 0.1185(13) 0.8763(10)
C16 C 0.2407(9) -0.0365(9) 0.8008(14)
C17 C 0.5977(5) -0.1816(5) 0.8001(5)
C18 C 0.5749(7) -0.2713(6) 0.7712(6)
C19 C 0.4633(6) 0.0595(6) 0.5231(5)
C20 C 0.4185(7) 0.1378(7) 0.4102(6)
C21 C 0.3211(7) 0.2273(7) 0.4282(6)
C22 C 0.8421(10) -0.3723(9) 1.1720(9)
C23 C 0.8097(12) -0.4791(10) 1.2549(9)
C24 C 0.7649(10) -0.5104(8) 1.1847(9)
C25 C 0.7442(9) -0.4175(7) 1.0850(7)
C26 C 0.9019(7) -0.2953(8) 0.7440(7)
C27 C 0.9338(10) -0.3553(9) 0.6672(9)
C28 C 0.8749(9) -0.2805(10) 0.5722(8)
C29 C 0.8169(8) -0.1697(8) 0.5851(6)
C30 C 0.1850(12) 0.5502(10) 0.2629(11)
C31 C 0.0808(13) 0.5960(12) 0.2632(12)
C32 C 0.0240(12) 0.6451(13) 0.3362(12)
C33 C 0.1295(12) 0.6058(13) 0.4054(11)
C34 C 0.2377(8) 0.9908(9) 0.4781(9)
C35 C 0.2776(12) 0.8758(14) 0.4790(12)
C36 C 0.2105(13) 0.8225(13) 0.5391(12)
C37 C 0.1097(12) 0.9060(13) 0.5599(11)
C38 C 0.2086(9) 0.3669(8) 1.0908(9)
C39 C 0.0963(12) 0.3666(11) 1.0896(12)
C40 C 0.0828(12) 0.2778(12) 1.2115(11)
C41 C 0.1963(8) 0.1978(9) 1.2148(7)
C42 C 0.5665(8) 0.4440(6) 0.5264(6)
C43 C 0.5431(9) 0.5682(8) 0.4696(7)
C44 C 0.6080(9) 0.5896(8) 0.5395(7)
C45 C 0.5952(7) 0.5073(6) 0.6500(6)
C46 C 0.4838(6) 0.4365(5) 0.9718(6)
C47 C 0.4746(9) 0.4901(7) 1.0498(7)
C48 C 0.4820(8) 0.4030(7) 1.1572(7)
C49 C 0.5359(7) 0.2933(6) 1.1426(5)
C50 C 1.0156(8) -0.0631(8) 1.0988(8)
C51 C 1.0721(10) -0.0197(11) 1.1553(10)
C52 C 0.9966(10) -0.0062(9) 1.2438(9)
C53 C 0.8919(9) 0.0172(10) 1.2018(9)
O1 O 0.7265(3) -0.0279(3) 0.7943(3)
O2 O 0.7533(3) 0.0275(3) 0.9536(3)
O3 O 0.5472(3) 0.0349(3) 0.9168(3)
O4 O 0.6399(3) 0.1926(3) 0.7767(3)
O5 O 0.6518(4) -0.2193(3) 0.8833(3)
O6 O 0.5569(4) -0.0847(3) 0.7385(4)
O7 O 0.4137(3) 0.2751(3) 0.7093(3)
O8 O 0.4360(3) 0.3198(3) 0.8438(3)
O9 O 0.6305(4) 0.0576(4) 1.1351(3)
O10 O 0.6873(4) -0.1210(4) 1.1456(3)
O11 O 0.8959(3) -0.2062(3) 0.9597(3)
O12 O 0.9729(3) -0.0793(3) 0.8459(3)
O13 O 0.8786(4) 0.1820(4) 0.8754(4)
O14 O 0.7126(3) 0.2624(3) 0.9375(4)
O15 O 0.6427(4) 0.1483(3) 0.5752(3)
O16 O 0.8272(4) 0.0983(4) 0.6064(3)
O17 O 0.5412(4) -0.1821(4) 1.0616(4)
O18 O 0.8213(3) 0.2823(3) 0.6561(3)
O19 O 0.9887(3) 0.1477(3) 0.6914(3)
O20 O 0.4318(3) 0.1334(3) 0.5830(3)
O21 O 0.7638(4) -0.3259(3) 1.0966(4)
O22 O 0.5066(3) 0.3151(3) 1.0356(3)
O23 O 0.3731(4) 0.0628(4) 0.8090(4)
O24 O 0.3836(5) -0.0493(4) 1.0795(5)
O25 O 0.1222(9) 1.0126(9) 0.5084(8)
O26 O 0.5625(4) 0.4237(4) 0.6367(4)
O27 O 0.2254(9) 0.5530(8) 0.3603(8)
O28 O 0.2719(4) 0.2588(5) 1.1614(4)
O29 O 0.8991(5) -0.0134(5) 1.1156(4)
O30 O 0.8173(5) -0.1896(4) 0.6929(4)
Y1 Y 0.69932(7) -0.12905(7) 0.97658(7)
Y2 Y 0.54186(7) 0.09444(7) 0.73320(7)
Y3 Y 0.58162(7) 0.17254(7) 0.95432(7)
Y4 Y 0.82470(7) 0.09179(7) 0.78194(7)
H1 H 0.54330 0.44870 0.92080
H2 H 0.41380 0.46730 0.93410
H3 H 0.53570 0.52020 1.03820
H4 H 0.40370 0.55060 1.04140
H5 H 0.52630 0.41140 1.20330
H6 H 0.40780 0.40790 1.18790
H7 H 0.61630 0.26880 1.15090
H8 H 0.50660 0.23620 1.19410
S1 S 0.25937(16) 0.09204(17) 0.77054(16)
H9 H 0.54370 0.02530 0.52270
H10 H 0.42860 0.00090 0.55350
H11 H 0.47400 0.16990 0.36760
H12 H 0.39730 0.09820 0.37500
H13 H 0.30220 0.29640 0.36500
H14 H 0.25620 0.20210 0.45080
H15 H 0.91730 -0.39630 1.14310
H16 H 0.83770 -0.32000 1.20600
H17 H 0.87560 -0.53940 1.29270
H18 H 0.75310 -0.45800 1.30490
H19 H 0.81890 -0.57740 1.17570
H20 H 0.69510 -0.52450 1.21320
H21 H 0.79550 -0.43930 1.03230
H22 H 0.66730 -0.39460 1.06240
H23 H 0.64060 0.40420 0.50730
H24 H 0.51130 0.42040 0.50870
H25 H 0.57180 0.58750 0.39730
H26 H 0.46380 0.60960 0.46910
H27 H 0.57460 0.66700 0.53580
H28 H 0.68620 0.57550 0.51900
H29 H 0.66560 0.47360 0.68760
H30 H 0.53760 0.54590 0.68900
H31 H 0.85510 -0.11530 0.54470
H32 H 0.74000 -0.14060 0.56090
H33 H 0.92680 -0.27100 0.51310
H34 H 0.82080 -0.30970 0.56040
H35 H 1.01360 -0.37480 0.65380
H36 H 0.91300 -0.42340 0.69560
H37 H 0.96620 -0.28230 0.75970
H38 H 0.87270 -0.33980 0.80950
H39 H 0.20780 0.42470 1.11620
H40 H 0.24080 0.38280 1.01960
H41 H 0.04140 0.44140 1.07500
H42 H 0.08990 0.33800 1.03700
H43 H 0.07050 0.31190 1.26440
H44 H 0.02410 0.24500 1.21830
H45 H 0.22020 0.15320 1.28840
H46 H 0.19600 0.14860 1.17950
H47 H 0.84780 -0.02180 1.25730
H48 H 0.85440 0.09860 1.17740
H49 H 0.99930 0.05520 1.26130
H50 H 1.01460 -0.07600 1.30630
H51 H 1.14490 -0.07470 1.18200
H52 H 1.08030 0.05270 1.10780
H53 H 1.03610 -0.14510 1.13080
H54 H 1.03420 -0.04020 1.02350
H55 H 0.10320 0.88940 0.63570
H56 H 0.04410 0.90330 0.53420
H57 H 0.24780 0.76920 0.60600
H58 H 0.19040 0.78250 0.50380
H59 H 0.35280 0.83630 0.50840
H60 H 0.27650 0.87820 0.40720
H61 H 0.27870 0.99570 0.52910
H62 H 0.24500 1.04380 0.40760
H63 H 0.13850 0.67120 0.41160
H64 H 0.11900 0.55180 0.47560
H65 H -0.00620 0.72710 0.30480
H66 H -0.03440 0.61400 0.37450
H67 H 0.06290 0.65630 0.19350
H68 H 0.04910 0.53800 0.27140
H69 H 0.21880 0.59130 0.19860
H70 H 0.20280 0.47240 0.26890
H71 H 0.29340 -0.07570 0.75990
H72 H 0.25410 -0.08110 0.87550
H73 H 0.16530 -0.02370 0.78350
H74 H 0.17630 0.18640 0.87960
H75 H 0.19980 0.05620 0.94200
H76 H 0.09730 0.12720 0.86460
O31 O 0.4147(4) 0.1483(4) 1.0457(4)
H77 H 0.74410 -0.06050 0.75270
H78 H 0.78260 0.02960 1.00130
H79 H 0.62600 0.25770 0.73520
H80 H 0.48050 0.04930 0.93010
H81 H 0.42430 0.08100 1.06100
H82 H 0.34860 0.18120 1.02850
C54 C 0.3615(6) 0.2457(6) 0.5173(6)
H83 H 0.40410 0.29800 0.48870
H84 H 0.29900 0.27400 0.55900
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
F1 C10 1.313 1_555 1_555
F2 C10 1.193 1_555 1_555
F3 C10 1.250 1_555 1_555
F4 C12 1.280 1_555 1_555
F5 C12 1.289 1_555 1_555
F6 C12 1.286 1_555 1_555
F7 C6 1.301 1_555 1_555
F8 C6 1.309 1_555 1_555
F9 C6 1.324 1_555 1_555
F10 C18 1.307 1_555 1_555
F11 C18 1.296 1_555 1_555
F12 C18 1.305 1_555 1_555
F13 C14 1.329 1_555 1_555
F14 C14 1.333 1_555 1_555
F15 C14 1.318 1_555 1_555
F16 C8 1.359 1_555 1_555
F17 C8 1.304 1_555 1_555
F18 C8 1.299 1_555 1_555
F19 C2 1.299 1_555 1_555
F20 C2 1.322 1_555 1_555
F21 C2 1.324 1_555 1_555
F22 C4 1.237 1_555 1_555
F23 C4 1.285 1_555 1_555
F24 C4 1.285 1_555 1_555
C1 C2 1.548 1_555 1_555
C3 C4 1.541 1_555 1_555
C5 C6 1.536 1_555 1_555
C7 C8 1.550 1_555 1_555
C9 C10 1.538 1_555 1_555
C11 C12 1.507 1_555 1_555
C13 C14 1.531 1_555 1_555
C15 S1 1.767 1_555 1_555
C16 S1 1.723 1_555 1_555
C17 C18 1.548 1_555 1_555
C19 C20 1.536 1_555 1_555
C20 C21 1.474 1_555 1_555
C21 H13 0.970 1_555 1_555
C22 C23 1.595 1_555 1_555
C23 C24 1.443 1_555 1_555
C24 C25 1.422 1_555 1_555
C25 O21 1.424 1_555 1_555
C26 C27 1.505 1_555 1_555
C27 C28 1.405 1_555 1_555
C28 C29 1.496 1_555 1_555
C29 O30 1.391 1_555 1_555
C30 C31 1.253 1_555 1_555
C31 C32 1.399 1_555 1_555
C32 C33 1.563 1_555 1_555
C33 O27 1.383 1_555 1_555
C34 C35 1.460 1_555 1_555
C35 C36 1.302 1_555 1_555
C36 C37 1.466 1_555 1_555
C37 O25 1.393 1_555 1_555
C38 C39 1.435 1_555 1_555
C39 C40 1.653 1_555 1_555
C40 C41 1.466 1_555 1_555
C41 O28 1.425 1_555 1_555
C42 C43 1.487 1_555 1_555
C43 C44 1.516 1_555 1_555
C44 C45 1.509 1_555 1_555
C45 O26 1.421 1_555 1_555
C46 C47 1.487 1_555 1_555
C47 C48 1.465 1_555 1_555
C48 C49 1.488 1_555 1_555
C49 O22 1.450 1_555 1_555
C50 C51 1.512 1_555 1_555
C51 C52 1.467 1_555 1_555
C52 C53 1.409 1_555 1_555
C53 O29 1.381 1_555 1_555
O1 Y1 2.365 1_555 1_555
O2 Y1 2.353 1_555 1_555
O3 Y1 2.314 1_555 1_555
O4 Y2 2.390 1_555 1_555
O5 C17 1.242 1_555 1_555
O6 C17 1.214 1_555 1_555
O7 C1 1.243 1_555 1_555
O8 C1 1.226 1_555 1_555
O9 C7 1.238 1_555 1_555
O10 C7 1.228 1_555 1_555
O11 C5 1.250 1_555 1_555
O12 C5 1.217 1_555 1_555
O13 C9 1.228 1_555 1_555
O14 C9 1.240 1_555 1_555
O15 C3 1.255 1_555 1_555
O16 C3 1.239 1_555 1_555
O17 C13 1.255 1_555 1_555
O18 C11 1.246 1_555 1_555
O19 C11 1.270 1_555 1_555
O20 C19 1.457 1_555 1_555
O21 C22 1.337 1_555 1_555
O22 C46 1.469 1_555 1_555
O23 Y2 2.356 1_555 1_555
O24 C13 1.216 1_555 1_555
O25 C34 1.430 1_555 1_555
O26 C42 1.419 1_555 1_555
O27 C30 1.514 1_555 1_555
O28 C38 1.414 1_555 1_555
O29 C50 1.427 1_555 1_555
O30 C26 1.428 1_555 1_555
Y1 O5 2.344 1_555 1_555
Y2 O1 2.387 1_555 1_555
Y3 O2 2.377 1_555 1_555
Y4 O1 2.323 1_555 1_555
H1 C46 0.968 1_555 1_555
H2 C46 0.966 1_555 1_555
H3 C47 0.968 1_555 1_555
H4 C47 0.968 1_555 1_555
H5 C48 0.966 1_555 1_555
H6 C48 0.970 1_555 1_555
H7 C49 0.968 1_555 1_555
H8 C49 0.966 1_555 1_555
S1 O23 1.476 1_555 1_555
H9 C19 0.965 1_555 1_555
H10 C19 0.967 1_555 1_555
H11 C20 0.964 1_555 1_555
H12 C20 0.970 1_555 1_555
H14 C21 0.969 1_555 1_555
H15 C22 0.978 1_555 1_555
H16 C22 0.977 1_555 1_555
H17 C23 0.973 1_555 1_555
H18 C23 0.971 1_555 1_555
H19 C24 0.971 1_555 1_555
H20 C24 0.971 1_555 1_555
H21 C25 0.968 1_555 1_555
H22 C25 0.973 1_555 1_555
H23 C42 0.968 1_555 1_555
H24 C42 0.962 1_555 1_555
H25 C43 0.970 1_555 1_555
H26 C43 0.968 1_555 1_555
H27 C44 0.969 1_555 1_555
H28 C44 0.969 1_555 1_555
H29 C45 0.966 1_555 1_555
H30 C45 0.970 1_555 1_555
H31 C29 0.970 1_555 1_555
H32 C29 0.970 1_555 1_555
H33 C28 0.967 1_555 1_555
H34 C28 0.967 1_555 1_555
H35 C27 0.967 1_555 1_555
H36 C27 0.967 1_555 1_555
H37 C26 0.965 1_555 1_555
H38 C26 0.970 1_555 1_555
H39 C38 0.975 1_555 1_555
H40 C38 0.973 1_555 1_555
H41 C39 0.970 1_555 1_555
H42 C39 0.969 1_555 1_555
H43 C40 0.974 1_555 1_555
H44 C40 0.974 1_555 1_555
H45 C41 0.972 1_555 1_555
H46 C41 0.970 1_555 1_555
H47 C53 0.971 1_555 1_555
H48 C53 0.971 1_555 1_555
H49 C52 0.968 1_555 1_555
H50 C52 0.970 1_555 1_555
H51 C51 0.971 1_555 1_555
H52 C51 0.972 1_555 1_555
H53 C50 0.970 1_555 1_555
H54 C50 0.971 1_555 1_555
H55 C37 0.968 1_555 1_555
H56 C37 0.969 1_555 1_555
H57 C36 0.970 1_555 1_555
H58 C36 0.968 1_555 1_555
H59 C35 0.971 1_555 1_555
H60 C35 0.972 1_555 1_555
H61 C34 0.964 1_555 1_555
H62 C34 0.963 1_555 1_555
H63 C33 0.972 1_555 1_555
H64 C33 0.975 1_555 1_555
H65 C32 0.969 1_555 1_555
H66 C32 0.971 1_555 1_555
H67 C31 0.970 1_555 1_555
H68 C31 0.969 1_555 1_555
H69 C30 0.971 1_555 1_555
H70 C30 0.972 1_555 1_555
H71 C16 0.964 1_555 1_555
H72 C16 0.962 1_555 1_555
H73 C16 0.961 1_555 1_555
H74 C15 0.957 1_555 1_555
H75 C15 0.959 1_555 1_555
H76 C15 0.960 1_555 1_555
O31 Y3 2.369 1_555 1_555
H77 O1 0.816 1_555 1_555
H78 O2 0.811 1_555 1_555
H79 O4 0.809 1_555 1_555
H80 O3 0.813 1_555 1_555
H81 O31 0.820 1_555 1_555
H82 O31 0.820 1_555 1_555
C54 C21 1.525 1_555 1_555
H83 C54 0.971 1_555 1_555
H84 C54 0.969 1_555 1_555
O2 Y4 2.331 1_555 1_555
O3 Y2 2.316 1_555 1_555
O3 Y3 2.316 1_555 1_555
O4 Y3 2.375 1_555 1_555
O4 Y4 2.265 1_555 1_555
O6 Y2 2.347 1_555 1_555
O7 Y2 2.345 1_555 1_555
O8 Y3 2.347 1_555 1_555
O9 Y3 2.371 1_555 1_555
O10 Y1 2.341 1_555 1_555
O11 Y1 2.369 1_555 1_555
O12 Y4 2.345 1_555 1_555
O13 Y4 2.389 1_555 1_555
O14 Y3 2.331 1_555 1_555
O15 Y2 2.341 1_555 1_555
O16 Y4 2.365 1_555 1_555
O17 Y1 2.372 1_555 1_555
O18 Y4 2.463 1_555 1_555
O19 Y4 2.473 1_555 1_555
O20 Y2 2.429 1_555 1_555
O20 C54 1.454 1_555 1_555
O21 Y1 2.422 1_555 1_555
O22 Y3 2.455 1_555 1_555
#END

data_CSD_CIF_BULJUO
_audit_creation_date 2010-08-16
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD BULJUO
_database_code_depnum_ccdc_archive 'CCDC 766487'
_chemical_formula_sum 'C39.5 H38 N2 Pt1 Si2'
_chemical_formula_moiety
;
C36 H34 N2 Pt1 Si2,0.5(C7 H8)
;
_journal_coden_Cambridge 9
_journal_volume 48
_journal_year 2009
_journal_page_first 10202
_journal_name_full 'Inorg.Chem. '
loop_
_publ_author_name
"Jun Ni"
"Yu-Hui Wu"
"Xu Zhang"
"Bin Li"
"Li-Yi Zhang"
"Zhong-Ning Chen"
_chemical_name_systematic
;
(5,5'-bis((Trimethylsilyl)ethynyl)-2,2'-bipyridine)-bis(phenylethynyl)-platinu
m(ii) toluene solvate
;
_cell_volume  16058.643
_exptl_crystal_colour 'orange'
_exptl_crystal_density_diffrn 1.31
_exptl_crystal_description 'prism'
_exptl_crystal_preparation 'toluene/petroleum ether'
_diffrn_ambient_temperature 293
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.046
_refine_ls_wR_factor_gt 0.046
_symmetry_cell_setting tetragonal
_symmetry_space_group_name_H-M 'I 41/a'
_symmetry_Int_Tables_number 88
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2-x,-y,1/2+z
3 3/4-y,1/4+x,1/4+z
4 3/4+y,3/4-x,3/4+z
5 1/2+x,1/2+y,1/2+z
6 -x,1/2-y,z
7 1/4-y,3/4+x,3/4+z
8 1/4+y,1/4-x,1/4+z
9 -x,-y,-z
10 -1/2+x,y,-1/2-z
11 -3/4+y,-1/4-x,-1/4-z
12 -3/4-y,-3/4+x,-3/4-z
13 -1/2-x,-1/2-y,-1/2-z
14 x,-1/2+y,-z
15 -1/4+y,-3/4-x,-3/4-z
16 -1/4-y,-1/4+x,-1/4-z
_cell_length_a 28.2278(5)
_cell_length_b 28.2278(5)
_cell_length_c 20.1537(6)
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 16
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
N 0.68
Pt 1.36
Si 1.20
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Pt1 Pt 0.429144(7) 0.029552(7) 0.046798(9)
Si1 Si 0.48778(9) -0.09602(9) -0.30764(9)
Si2 Si 0.35412(8) 0.01289(8) 0.44039(9)
N1 N 0.43574(15) -0.03570(15) 0.0001(2)
N2 N 0.41133(15) -0.01596(15) 0.1231(2)
C1 C 0.4655(6) -0.0454(6) -0.3508(7)
H1 H 0.43160 -0.04430 -0.34640
H2 H 0.47380 -0.04760 -0.39690
H3 H 0.47910 -0.01720 -0.33220
C2 C 0.5524(4) -0.1004(4) -0.3133(5)
H4 H 0.56290 -0.12840 -0.29050
H5 H 0.56660 -0.07300 -0.29330
H6 H 0.56170 -0.10220 -0.35910
C3 C 0.4618(6) -0.1498(6) -0.3417(6)
H7 H 0.42790 -0.14790 -0.33910
H8 H 0.47260 -0.17670 -0.31680
H9 H 0.47120 -0.15330 -0.38730
C4 C 0.4702(3) -0.0926(3) -0.2208(3)
C5 C 0.4615(2) -0.0900(2) -0.1619(3)
C6 C 0.4481(2) -0.0422(2) -0.0628(3)
H10 H 0.45650 -0.01590 -0.08810
C7 C 0.4492(2) -0.0865(2) -0.0924(3)
C8 C 0.4386(3) -0.1258(3) -0.0535(3)
H11 H 0.44030 -0.15620 -0.07120
C9 C 0.4256(2) -0.1190(2) 0.0113(3)
H12 H 0.41790 -0.14490 0.03770
C10 C 0.42397(19) -0.0738(2) 0.0376(3)
C11 C 0.41016(19) -0.06303(18) 0.1069(2)
C12 C 0.3968(2) -0.09681(19) 0.1524(3)
H13 H 0.39570 -0.12860 0.14030
C13 C 0.3849(2) -0.0831(2) 0.2171(3)
H14 H 0.37580 -0.10550 0.24840
C14 C 0.3869(2) -0.0352(2) 0.2337(3)
C15 C 0.4003(2) -0.00283(19) 0.1850(2)
H15 H 0.40170 0.02910 0.19590
C16 C 0.3761(2) -0.0189(2) 0.2997(3)
C17 C 0.3673(2) -0.0058(2) 0.3547(3)
C18 C 0.4121(4) 0.0206(4) 0.4851(5)
H16 H 0.42830 -0.00920 0.48720
H17 H 0.40620 0.03190 0.52930
H18 H 0.43130 0.04320 0.46180
C19 C 0.3205(5) 0.0686(4) 0.4340(6)
H19 H 0.29130 0.06300 0.41080
H20 H 0.33890 0.09160 0.41020
H21 H 0.31370 0.08040 0.47770
C20 C 0.3202(4) -0.0354(4) 0.4806(5)
H22 H 0.29060 -0.03980 0.45780
H23 H 0.31420 -0.02730 0.52610
H24 H 0.33820 -0.06430 0.47870
C21 C 0.4471(2) 0.0662(2) -0.0311(3)
C22 C 0.4593(2) 0.0853(2) -0.0817(3)
C23 C 0.4744(2) 0.1066(2) -0.1430(3)
C24 C 0.4773(4) 0.0787(4) -0.2007(4)
H25 H 0.46970 0.04660 -0.19910
C25 C 0.4918(4) 0.0993(5) -0.2606(5)
H26 H 0.49420 0.08090 -0.29880
C26 C 0.5020(3) 0.1455(4) -0.2624(5)
H27 H 0.51050 0.15910 -0.30270
C27 C 0.5005(3) 0.1730(3) -0.2087(5)
H28 H 0.50890 0.20480 -0.21150
C28 C 0.4860(3) 0.1535(3) -0.1474(4)
H29 H 0.48430 0.17270 -0.10990
C29 C 0.41911(19) 0.08910(19) 0.0957(3)
C30 C 0.4121(2) 0.1251(2) 0.1244(3)
C31 C 0.4041(2) 0.16985(19) 0.1574(3)
C32 C 0.4413(3) 0.1986(3) 0.1770(4)
H30 H 0.47230 0.18850 0.16990
C33 C 0.4334(3) 0.2416(3) 0.2066(5)
H31 H 0.45900 0.25960 0.22120
C34 C 0.3889(3) 0.2581(3) 0.2147(4)
H32 H 0.38400 0.28780 0.23350
C35 C 0.3515(3) 0.2315(3) 0.1954(4)
H33 H 0.32080 0.24290 0.20150
C36 C 0.3585(2) 0.1878(2) 0.1667(3)
H34 H 0.33240 0.16990 0.15340
C37 C 0.2131(6) 0.0698(9) 0.5580(12)
C38 C 0.2081(6) 0.1067(6) 0.5131(15)
H35 H 0.21640 0.13730 0.52550
C39 C 0.1907(6) 0.0981(9) 0.4499(14)
H36 H 0.18720 0.12290 0.42000
C40 C 0.1785(6) 0.0524(11) 0.4314(13)
H37 H 0.16710 0.04650 0.38900
C41 C 0.1834(5) 0.0155(8) 0.4763(16)
H38 H 0.17510 -0.01520 0.46390
C42 C 0.2005(6) 0.0241(7) 0.5396(14)
H39 H 0.20360 -0.00070 0.56970
C43 C 0.2328(10) 0.0794(15) 0.6285(13)
H40 H 0.23410 0.05030 0.65290
H41 H 0.21230 0.10130 0.65110
H42 H 0.26400 0.09270 0.62520
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Pt1 N1 2.077 1_555 1_555
Si1 C1 1.787 1_555 1_555
Si2 C17 1.844 1_555 1_555
N1 C6 1.328 1_555 1_555
N2 Pt1 2.066 1_555 1_555
C1 H1 0.962 1_555 1_555
H2 C1 0.960 1_555 1_555
H3 C1 0.960 1_555 1_555
C2 Si1 1.832 1_555 1_555
H4 C2 0.961 1_555 1_555
H5 C2 0.960 1_555 1_555
H6 C2 0.961 1_555 1_555
C3 Si1 1.820 1_555 1_555
H7 C3 0.960 1_555 1_555
H8 C3 0.960 1_555 1_555
H9 C3 0.962 1_555 1_555
C4 Si1 1.822 1_555 1_555
C5 C4 1.214 1_555 1_555
C6 H10 0.931 1_555 1_555
C7 C5 1.446 1_555 1_555
C8 C7 1.391 1_555 1_555
H11 C8 0.931 1_555 1_555
C9 C8 1.370 1_555 1_555
H12 C9 0.930 1_555 1_555
C10 N1 1.356 1_555 1_555
C11 N2 1.369 1_555 1_555
C12 C11 1.376 1_555 1_555
H13 C12 0.930 1_555 1_555
C13 C12 1.401 1_555 1_555
H14 C13 0.929 1_555 1_555
C14 C13 1.394 1_555 1_555
C15 N2 1.338 1_555 1_555
H15 C15 0.929 1_555 1_555
C16 C14 1.440 1_555 1_555
C17 C16 1.195 1_555 1_555
C18 Si2 1.881 1_555 1_555
H16 C18 0.958 1_555 1_555
H17 C18 0.961 1_555 1_555
H18 C18 0.960 1_555 1_555
C19 Si2 1.841 1_555 1_555
H19 C19 0.961 1_555 1_555
H20 C19 0.960 1_555 1_555
H21 C19 0.961 1_555 1_555
C20 Si2 1.852 1_555 1_555
H22 C20 0.962 1_555 1_555
H23 C20 0.960 1_555 1_555
H24 C20 0.962 1_555 1_555
C21 Pt1 1.947 1_555 1_555
C22 C21 1.204 1_555 1_555
C23 C22 1.439 1_555 1_555
C24 C23 1.407 1_555 1_555
H25 C24 0.932 1_555 1_555
C25 C24 1.401 1_555 1_555
H26 C25 0.931 1_555 1_555
C26 C25 1.336 1_555 1_555
H27 C26 0.930 1_555 1_555
C27 C26 1.333 1_555 1_555
H28 C27 0.930 1_555 1_555
C28 C23 1.367 1_555 1_555
H29 C28 0.931 1_555 1_555
C29 Pt1 1.969 1_555 1_555
C30 C29 1.186 1_555 1_555
C31 C30 1.445 1_555 1_555
C32 C31 1.385 1_555 1_555
H30 C32 0.931 1_555 1_555
C33 C32 1.371 1_555 1_555
H31 C33 0.931 1_555 1_555
C34 C33 1.350 1_555 1_555
H32 C34 0.930 1_555 1_555
C35 C34 1.353 1_555 1_555
H33 C35 0.933 1_555 1_555
C36 C31 1.396 1_555 1_555
H34 C36 0.933 1_555 1_555
C37 C38 1.387 1_555 1_555
C38 H35 0.929 1_555 1_555
C39 C38 1.387 1_555 1_555
H36 C39 0.929 1_555 1_555
C40 C39 1.386 1_555 1_555
H37 C40 0.928 1_555 1_555
C41 C40 1.387 1_555 1_555
H38 C41 0.932 1_555 1_555
C42 C37 1.389 1_555 1_555
H39 C42 0.930 1_555 1_555
C43 C37 1.550 1_555 1_555
H40 C43 0.958 1_555 1_555
H41 C43 0.961 1_555 1_555
H42 C43 0.960 1_555 1_555
C6 C7 1.386 1_555 1_555
C9 C10 1.382 1_555 1_555
C10 C11 1.482 1_555 1_555
C14 C15 1.393 1_555 1_555
C27 C28 1.413 1_555 1_555
C35 C36 1.377 1_555 1_555
C41 C42 1.385 1_555 1_555
#END

data_CSD_CIF_BUYRUI03
_audit_creation_date 1989-01-20
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD BUYRUI03
_database_code_depnum_ccdc_archive 'CCDC 1117831'
_chemical_formula_sum 'C10 H10 O3'
_chemical_formula_moiety
;
C10 H10 O3
;
_journal_coeditor_code "IUCr HH0071"
_journal_coden_Cambridge 622
_journal_volume 44
_journal_year 1988
_journal_page_first 50
_journal_name_full 'Acta Crystallogr.,Sect.B:Struct.Sci. '
loop_
_publ_author_name
"C.L.Klein"
"E.D.Stevens"
_chemical_name_systematic
;
(1R*,2S*,3R*,4R*)-3,4-Epoxy-1,2,3,4-tetrahydro-1,2-naphthalenediol
;
_cell_volume   1623.065
_exptl_crystal_colour 'colorless'
_exptl_crystal_density_diffrn 1.46
_diffrn_ambient_temperature 100
_refine_special_details
;
multipole refinement

;
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.036
_refine_ls_wR_factor_gt 0.036
_symmetry_cell_setting orthorhombic
_symmetry_space_group_name_H-M 'P n a 21'
_symmetry_Int_Tables_number 33
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2-x,1/2+y,1/2+z
3 1/2+x,1/2-y,z
4 -x,-y,1/2+z
_cell_length_a 7.979(2)
_cell_length_b 8.634(3)
_cell_length_c 23.560(5)
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 8
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
O 0.68
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
O1 O 0.7874(5) 0.8698(4) 0.37710
O2 O 0.7951(3) 0.9488(3) 0.2493(2)
O3 O 0.7657(3) 0.6320(3) 0.2183(2)
C1 C 0.9256(4) 0.7580(4) 0.3832(2)
C2 C 0.9254(4) 0.8747(4) 0.3375(2)
C3 C 0.8820(3) 0.8266(3) 0.2778(2)
C4 C 0.7679(3) 0.6855(4) 0.2760(2)
C5 C 0.8187(3) 0.5576(4) 0.3162(2)
C6 C 0.7902(4) 0.4029(4) 0.3026(2)
C7 C 0.8330(4) 0.2851(4) 0.3404(2)
C8 C 0.9059(4) 0.3229(4) 0.3921(2)
C9 C 0.9344(5) 0.4763(4) 0.4065(2)
C10 C 0.8902(4) 0.5946(4) 0.3689(2)
H1 H 0.87500 1.01400 0.22800
H2 H 0.65800 0.60100 0.20000
H3 H 1.01600 0.78400 0.41500
H4 H 1.00300 0.97200 0.34600
H5 H 0.99300 0.79600 0.25500
H6 H 0.64200 0.72200 0.28500
H7 H 0.74300 0.37300 0.25700
H8 H 0.81500 0.16900 0.32600
H9 H 0.95600 0.23600 0.42000
H10 H 0.97500 0.50500 0.44800
O4 O 0.9719(5) 1.3789(4) 0.0383(2)
O5 O 0.9815(3) 1.4423(3) 0.1666(2)
O6 O 1.0136(3) 1.1209(3) 0.1922(2)
C11 C 0.8332(4) 1.2695(4) 0.0328(2)
C12 C 0.8386(4) 1.3795(4) 0.0799(2)
C13 C 0.8903(4) 1.3242(4) 0.1376(2)
C14 C 1.0037(4) 1.1809(4) 0.1360(2)
C15 C 0.9452(4) 1.0595(4) 0.0970(2)
C16 C 0.9719(4) 0.9032(4) 0.1052(2)
C17 C 0.9248(4) 0.7923(4) 0.0648(2)
C18 C 0.8490(4) 0.8359(5) 0.0150(2)
C19 C 0.8205(5) 0.9930(4) 0.0034(2)
C20 C 0.8694(4) 1.1040(4) 0.0427(2)
H11 H 1.04400 0.87300 0.14200
H12 H 0.95900 0.67500 0.07300
H13 H 0.79800 0.75400 -0.01600
H14 H 0.76000 1.02200 -0.03500
H15 H 0.90500 1.52000 0.18300
H16 H 1.12600 1.10100 0.20800
H17 H 0.77400 1.29500 -0.00700
H18 H 0.75200 1.47400 0.07900
H19 H 0.77100 1.31700 0.16200
H20 H 1.12400 1.22800 0.12500
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
O1 C1 1.473 1_555 1_555
O2 C3 1.430 1_555 1_555
O3 C4 1.436 1_555 1_555
C1 C2 1.475 1_555 1_555
C2 O1 1.444 1_555 1_555
C3 C2 1.507 1_555 1_555
C4 C3 1.521 1_555 1_555
C5 C4 1.510 1_555 1_555
C6 C5 1.392 1_555 1_555
C7 C6 1.394 1_555 1_555
C8 C7 1.389 1_555 1_555
C9 C8 1.386 1_555 1_555
C10 C1 1.478 1_555 1_555
H1 O2 0.988 1_555 1_555
H2 O3 0.998 1_555 1_555
H3 C1 1.064 1_555 1_555
H4 C2 1.063 1_555 1_555
H5 C3 1.069 1_555 1_555
H6 C4 1.074 1_555 1_555
H7 C6 1.167 1_555 1_555
H8 C7 1.068 1_555 1_555
H9 C8 1.075 1_555 1_555
H10 C9 1.059 1_555 1_555
O4 C11 1.461 1_555 1_555
O5 C13 1.427 1_555 1_555
O6 C14 1.424 1_555 1_555
C11 C12 1.461 1_555 1_555
C12 O4 1.446 1_555 1_555
C13 C12 1.499 1_555 1_555
C14 C13 1.533 1_555 1_555
C15 C14 1.470 1_555 1_555
C16 C15 1.380 1_555 1_555
C17 C16 1.401 1_555 1_555
C18 C17 1.373 1_555 1_555
C19 C18 1.402 1_555 1_555
C20 C11 1.476 1_555 1_555
H11 C16 1.073 1_555 1_555
H12 C17 1.067 1_555 1_555
H13 C18 1.095 1_555 1_555
H14 C19 1.056 1_555 1_555
H15 O5 0.986 1_555 1_555
H16 O6 0.986 1_555 1_555
H17 C11 1.073 1_555 1_555
H18 C12 1.069 1_555 1_555
H19 C13 1.114 1_555 1_555
H20 C14 1.074 1_555 1_555
C5 C10 1.403 1_555 1_555
C9 C10 1.397 1_555 1_555
C15 C20 1.466 1_555 1_555
C19 C20 1.389 1_555 1_555
#END

data_CSD_CIF_CABLID
_audit_creation_date 2015-11-26
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD CABLID
_database_code_depnum_ccdc_archive 'CCDC 1405384'
_chemical_formula_sum 'C124 H140 N50 O38 Re12 Te12 Tm4'
_chemical_formula_moiety
;
C96 H58 N46 O9 Re12 Te12 Tm3,C12 H20 N2 O6 Tm1,C12 H8 N2,2(C2 H6 O1),21(H2 O1)
;
_journal_coden_Cambridge 119
_journal_volume 1107
_journal_year 2016
_journal_page_first 109
_journal_name_full 'J.Mol.Struct. '
loop_
_publ_author_name
"Y.M.Litvinova"
"Y.M.Gayfulin"
"D.G.Samsonenko"
"D.A.Piryazev"
"Y.V.Mironov"
_chemical_name_systematic
;
dodecakis(μ-tellurido)-pentakis(μ-cyano)-pentakis(μ-1,10-phenanthroline)-no
na-aqua-hentriacontakis(cyano)-tri-thulium-dodeca-rhenium 
(1,10-phenanthroline)-hexa-aqua-thulium 1,10-phenanthroline ethanol solvate 
henicosahydrate
;
_cell_volume   9493.580
_exptl_crystal_colour 'dark brown'
_exptl_crystal_density_diffrn 2.582
_exptl_crystal_description 'block'
_exptl_crystal_preparation 'water/ethanol'
_diffrn_ambient_temperature 100
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.0415
_refine_ls_wR_factor_gt 0.0415
_symmetry_cell_setting triclinic
_symmetry_space_group_name_H-M 'P -1'
_symmetry_Int_Tables_number 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,-z
_cell_length_a 16.3448(4)
_cell_length_b 23.3214(6)
_cell_length_c 28.3825(7)
_cell_angle_alpha 69.334(1)
_cell_angle_beta 77.996(1)
_cell_angle_gamma 70.527(1)
_cell_formula_units_Z 2
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
N 0.68
O 0.68
Re 1.51
Te 1.47
Tm 1.90
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Re1 Re 0.84039(2) 0.44072(2) 0.20740(2)
Re2 Re 0.81670(2) 0.57526(2) 0.16452(2)
Re3 Re 0.98809(2) 0.49017(2) 0.18123(2)
Re4 Re 0.86391(2) 0.51160(2) 0.26518(2)
Re5 Re 0.46987(2) 1.02938(2) 0.23597(2)
Re6 Re 0.46404(2) 1.15978(2) 0.18166(2)
Re7 Re 0.62837(2) 1.06370(2) 0.19370(2)
Re8 Re 0.52994(2) 1.10124(2) 0.27899(2)
Re9 Re 0.98869(2) 0.84540(2) 0.33355(2)
Re10 Re 1.01693(2) 0.71163(2) 0.38736(2)
Re11 Re 0.84328(2) 0.79433(2) 0.36813(2)
Re12 Re 0.96648(2) 0.76117(2) 0.28681(2)
Te1 Te 0.89735(4) 0.49417(3) 0.11322(2)
Te2 Te 0.71113(4) 0.52570(3) 0.23934(2)
Te3 Te 0.96826(4) 0.39796(3) 0.26465(2)
Te4 Te 0.93327(4) 0.60010(3) 0.20065(2)
Te5 Te 0.51399(4) 1.07002(3) 0.13763(2)
Te6 Te 0.36530(4) 1.12553(3) 0.26686(2)
Te7 Te 0.61062(4) 0.98122(3) 0.28446(2)
Te8 Te 0.60232(4) 1.17758(3) 0.20186(2)
Te9 Te 0.93620(4) 0.80155(3) 0.43014(2)
Te10 Te 1.11852(4) 0.75744(3) 0.30629(2)
Te11 Te 0.86119(4) 0.87710(3) 0.27737(2)
Te12 Te 0.89901(4) 0.67789(3) 0.35971(2)
Tm1 Tm 0.56424(2) 0.79519(2) 0.19482(2)
Tm2 Tm 0.82386(3) 1.08408(2) 0.36628(2)
Tm3 Tm 1.24228(2) 0.46827(2) 0.38454(2)
O1 O 0.6308(4) 0.7520(3) 0.2681(2)
O2 O 0.6933(4) 0.8242(3) 0.1662(2)
O3 O 0.8654(4) 1.1053(3) 0.2797(2)
O4 O 0.7613(4) 1.0116(3) 0.4308(2)
O5 O 0.7054(5) 1.1537(4) 0.3969(3)
O6 O 0.8552(4) 1.1798(3) 0.3386(2)
O7 O 1.1097(4) 0.4494(3) 0.4102(2)
O8 O 1.1897(4) 0.5132(3) 0.3058(2)
O9 O 1.2633(4) 0.3836(3) 0.3565(2)
C1 C 0.7896(6) 0.3753(4) 0.2687(4)
C2 C 0.9023(6) 0.3567(4) 0.1885(3)
C3 C 0.7397(7) 0.4363(5) 0.1744(4)
C4 C 0.8510(6) 0.6438(4) 0.0993(3)
C5 C 0.7308(6) 0.6591(4) 0.1786(3)
C6 C 0.7168(7) 0.5932(5) 0.1210(4)
C7 C 1.0533(7) 0.5431(4) 0.1174(4)
C8 C 1.0748(6) 0.4139(4) 0.1569(3)
C9 C 1.0989(6) 0.4785(4) 0.2136(4)
C10 C 0.8176(6) 0.4585(4) 0.3363(3)
C11 C 0.7899(6) 0.5895(4) 0.2910(3)
C12 C 0.9510(6) 0.5068(5) 0.3127(4)
C13 C 0.4177(6) 0.9743(4) 0.3046(3)
C14 C 0.5106(6) 0.9410(5) 0.2220(3)
C15 C 0.3524(6) 1.0324(4) 0.2141(3)
C16 C 0.5002(7) 1.2144(5) 0.1088(4)
C17 C 0.4010(6) 1.2521(5) 0.1876(4)
C18 C 0.3504(6) 1.1831(5) 0.1470(4)
C19 C 0.6920(5) 1.1018(4) 0.1219(3)
C20 C 0.6946(6) 0.9790(4) 0.1761(3)
C21 C 0.7516(6) 1.0486(4) 0.2153(3)
C22 C 0.4864(6) 1.0620(5) 0.3553(4)
C23 C 0.4836(6) 1.1837(5) 0.3015(4)
C24 C 0.6392(6) 1.0917(4) 0.3124(3)
C25 C 1.0401(6) 0.9084(4) 0.2695(3)
C26 C 0.9199(5) 0.9330(4) 0.3460(3)
C27 C 1.0895(6) 0.8557(4) 0.3625(3)
C28 C 0.9807(6) 0.6521(4) 0.4580(3)
C29 C 1.1019(6) 0.6233(4) 0.3813(3)
C30 C 1.1194(6) 0.7006(4) 0.4272(3)
C31 C 0.7589(6) 0.8755(4) 0.3867(3)
C32 C 0.7771(6) 0.7512(5) 0.4355(4)
C33 C 0.7285(6) 0.8019(4) 0.3417(3)
C34 C 1.0173(6) 0.8030(4) 0.2125(3)
C35 C 1.0415(6) 0.6798(4) 0.2664(3)
C36 C 0.8780(6) 0.7549(4) 0.2457(3)
N1 N 0.7627(6) 0.3384(4) 0.3020(4)
N2 N 0.9309(5) 0.3098(4) 0.1780(3)
N3 N 0.6848(7) 0.4313(5) 0.1578(4)
N4 N 0.8660(6) 0.6839(4) 0.0640(3)
N5 N 0.6788(5) 0.7026(4) 0.1855(3)
N6 N 0.6635(6) 0.6045(4) 0.0953(4)
N7 N 1.0853(6) 0.5743(4) 0.0824(3)
N8 N 1.1196(6) 0.3717(4) 0.1439(3)
N9 N 1.1587(5) 0.4713(4) 0.2332(3)
N10 N 0.7941(5) 0.4302(4) 0.3764(3)
N11 N 0.7521(5) 0.6334(4) 0.3034(3)
N12 N 0.9927(5) 0.5036(4) 0.3413(3)
N13 N 0.3910(5) 0.9432(4) 0.3419(3)
N14 N 0.5294(5) 0.8934(4) 0.2136(3)
N15 N 0.2888(6) 1.0331(4) 0.2029(4)
N16 N 0.5199(6) 1.2430(4) 0.0684(3)
N17 N 0.3645(6) 1.3021(4) 0.1901(4)
N18 N 0.2901(5) 1.1969(5) 0.1258(3)
N19 N 0.7288(5) 1.1202(4) 0.0837(3)
N20 N 0.7279(5) 0.9320(4) 0.1674(3)
N21 N 0.8185(5) 1.0406(4) 0.2278(3)
N22 N 0.4639(6) 1.0437(5) 0.3977(3)
N23 N 0.4583(7) 1.2288(5) 0.3142(4)
N24 N 0.6983(5) 1.0867(4) 0.3311(3)
N25 N 1.0677(5) 0.9451(4) 0.2376(3)
N26 N 0.8818(5) 0.9814(4) 0.3520(3)
N27 N 1.1463(5) 0.8598(4) 0.3777(3)
N28 N 0.9628(5) 0.6188(4) 0.4974(3)
N29 N 1.1505(5) 0.5751(3) 0.3814(3)
N30 N 1.1755(5) 0.6915(4) 0.4502(3)
N31 N 0.7147(5) 0.9198(4) 0.3986(3)
N32 N 0.7366(6) 0.7317(5) 0.4728(3)
N33 N 0.6630(5) 0.8082(4) 0.3281(3)
N34 N 1.0466(6) 0.8225(4) 0.1721(3)
N35 N 1.0844(5) 0.6355(4) 0.2543(3)
N36 N 0.8342(5) 0.7509(4) 0.2214(3)
N37 N 0.4937(5) 0.7125(4) 0.2014(3)
N38 N 0.5757(5) 0.8074(4) 0.1038(3)
N39 N 0.9873(5) 1.0526(4) 0.3637(3)
N40 N 1.3779(5) 0.4741(4) 0.3267(3)
N41 N 1.2163(5) 0.4516(3) 0.4763(3)
N42 N 0.4517(5) 0.7783(4) 0.2708(3)
N43 N 0.4256(5) 0.8557(4) 0.1572(3)
N44 N 0.8760(6) 1.0855(4) 0.4419(3)
N45 N 1.3378(5) 0.5196(3) 0.4064(3)
N46 N 1.3565(5) 0.3787(4) 0.4339(3)
C37 C 0.5134(7) 0.6810(5) 0.1683(5)
H1 H 0.55270 0.69280 0.13940
C38 C 0.6495(7) 0.7867(5) 0.0775(4)
H2 H 0.70210 0.77300 0.09280
C39 C 1.0412(6) 1.0332(4) 0.3275(4)
H3 H 1.01770 1.02630 0.30280
C40 C 1.3967(7) 0.4545(5) 0.2866(4)
H4 H 1.34990 0.45560 0.27100
C41 C 1.4242(6) 0.3414(5) 0.4145(4)
H5 H 1.42320 0.34180 0.38110
C42 C 0.4790(8) 0.6306(6) 0.1736(5)
H6 H 0.49580 0.60880 0.14900
C43 C 0.6553(7) 0.7838(5) 0.0284(4)
H7 H 0.70980 0.76760 0.01120
C44 C 1.1327(7) 1.0222(5) 0.3233(5)
H8 H 1.17000 1.00840 0.29650
C45 C 1.4818(7) 0.4322(5) 0.2659(4)
H9 H 1.49250 0.41890 0.23660
C46 C 1.4977(7) 0.3012(5) 0.4394(4)
H10 H 1.54570 0.27680 0.42260
C47 C 0.4210(8) 0.6138(6) 0.2148(5)
H11 H 0.39750 0.58000 0.21890
C48 C 0.5777(7) 0.8057(5) 0.0057(4)
H12 H 0.57870 0.80490 -0.02770
C49 C 1.1654(7) 1.0323(5) 0.3599(5)
H13 H 1.22640 1.02540 0.35860
C50 C 1.5495(7) 0.4296(5) 0.2885(4)
H14 H 1.60800 0.41250 0.27610
C51 C 1.4986(7) 0.2978(6) 0.4878(4)
H15 H 1.54680 0.26980 0.50600
C52 C 0.3963(7) 0.6472(5) 0.2514(5)
C53 C 0.4996(6) 0.8285(5) 0.0323(4)
C54 C 1.1096(8) 1.0526(5) 0.3986(5)
C55 C 1.5320(6) 0.4525(5) 0.3298(4)
C56 C 1.4276(6) 0.3362(5) 0.5113(4)
C57 C 0.3373(8) 0.6332(5) 0.2949(5)
H16 H 0.30910 0.60160 0.29990
C58 C 0.4176(7) 0.8529(5) 0.0112(4)
H17 H 0.41600 0.85190 -0.02170
C59 C 1.1389(9) 1.0606(5) 0.4410(6)
H18 H 1.19920 1.05500 0.44100
C60 C 1.5985(6) 0.4544(5) 0.3540(4)
H19 H 1.65770 0.43460 0.34480
C61 C 1.4228(7) 0.3352(6) 0.5624(4)
H20 H 1.46950 0.30790 0.58210
C62 C 0.3203(8) 0.6641(5) 0.3296(4)
H21 H 0.28230 0.65240 0.35920
C63 C 0.3422(7) 0.8773(6) 0.0375(4)
H22 H 0.28920 0.89330 0.02240
C64 C 1.0837(10) 1.0752(6) 0.4792(6)
H23 H 1.10540 1.08020 0.50560
C65 C 1.5791(6) 0.4839(5) 0.3899(4)
H24 H 1.62490 0.48740 0.40350
C66 C 1.3529(7) 0.3722(5) 0.5833(4)
H25 H 1.35190 0.37140 0.61710
C67 C 0.3573(7) 0.7133(6) 0.3230(4)
C68 C 0.3410(7) 0.8794(6) 0.0875(4)
C69 C 0.9937(9) 1.0835(5) 0.4817(5)
C70 C 1.4899(6) 0.5100(5) 0.4076(4)
C71 C 1.2806(6) 0.4127(5) 0.5552(3)
C72 C 0.3387(7) 0.7476(6) 0.3580(4)
H26 H 0.29980 0.73750 0.38760
C73 C 0.2665(7) 0.9044(7) 0.1159(5)
H27 H 0.21160 0.91920 0.10290
C74 C 0.9368(10) 1.0953(6) 0.5222(5)
H28 H 0.95780 1.09740 0.55020
C75 C 1.4643(6) 0.5440(5) 0.4432(4)
H29 H 1.50710 0.55220 0.45600
C76 C 1.2070(7) 0.4524(5) 0.5756(4)
H30 H 1.20410 0.45440 0.60880
C77 C 0.3762(8) 0.7956(6) 0.3497(4)
H31 H 0.36480 0.81890 0.37290
C78 C 0.2706(7) 0.9080(7) 0.1620(5)
H32 H 0.21980 0.92730 0.18040
C79 C 0.8496(11) 1.1039(6) 0.5226(4)
H33 H 0.80880 1.11400 0.54970
C80 C 1.3791(6) 0.5648(5) 0.4590(4)
H34 H 1.36130 0.58880 0.48220
C81 C 1.1395(6) 0.4883(4) 0.5459(4)
H35 H 1.08830 0.51430 0.55910
C82 C 0.4333(7) 0.8083(6) 0.3042(4)
H36 H 0.46000 0.84110 0.29790
C83 C 0.3520(7) 0.8826(6) 0.1820(4)
H37 H 0.35460 0.88460 0.21440
C84 C 0.8233(10) 1.0973(6) 0.4818(4)
H38 H 0.76320 1.10140 0.48250
C85 C 1.3172(6) 0.5506(4) 0.4408(4)
H39 H 1.25770 0.56370 0.45340
C86 C 1.1457(6) 0.4866(4) 0.4975(3)
H40 H 1.09780 0.51150 0.47810
C87 C 0.4140(6) 0.7311(5) 0.2792(4)
C88 C 0.4197(7) 0.8549(5) 0.1097(4)
C89 C 0.9616(8) 1.0778(5) 0.4416(4)
C90 C 1.4238(6) 0.5017(5) 0.3884(3)
C91 C 1.2826(6) 0.4139(4) 0.5056(3)
C92 C 0.4352(6) 0.6973(5) 0.2430(4)
C93 C 0.4998(6) 0.8295(5) 0.0814(4)
C94 C 1.0210(7) 1.0607(4) 0.3999(4)
C95 C 1.4451(6) 0.4746(4) 0.3479(4)
C96 C 1.3580(6) 0.3756(4) 0.4828(4)
Tm4 Tm 0.93331(3) 1.22353(2) 0.05212(2)
O10 O 0.9013(6) 1.3111(4) 0.0810(3)
O11 O 1.0071(5) 1.1859(4) 0.1261(3)
O12 O 1.0600(5) 1.2551(4) 0.0274(3)
O13 O 0.8824(5) 1.3113(4) -0.0153(3)
O14 O 0.8222(5) 1.2077(4) 0.1161(3)
O15 O 0.8306(4) 1.2013(3) 0.0193(2)
N47 N 0.9756(5) 1.1060(4) 0.0768(3)
N48 N 1.0143(5) 1.1810(4) -0.0173(3)
C97 C 0.9499(6) 1.0698(5) 0.1222(4)
H41 H 0.91440 1.08980 0.14630
C98 C 0.9746(7) 1.0024(5) 0.1352(4)
H42 H 0.95500 0.97770 0.16750
C99 C 1.0266(6) 0.9729(5) 0.1012(4)
H43 H 1.04500 0.92760 0.11000
C100 C 1.0523(6) 1.0099(5) 0.0535(4)
C101 C 1.1032(6) 0.9825(6) 0.0157(5)
H44 H 1.12360 0.93730 0.02360
C102 C 1.1235(6) 1.0201(6) -0.0321(5)
H45 H 1.15790 1.00080 -0.05680
C103 C 1.0933(6) 1.0877(6) -0.0446(4)
C104 C 1.1086(7) 1.1310(7) -0.0945(4)
H46 H 1.14040 1.11440 -0.12120
C105 C 1.0782(7) 1.1935(6) -0.1029(4)
H47 H 1.08880 1.22170 -0.13560
C106 C 1.0312(6) 1.2180(6) -0.0643(3)
H48 H 1.01000 1.26310 -0.07150
C107 C 1.0449(6) 1.1162(5) -0.0075(4)
C108 C 1.0244(6) 1.0764(5) 0.0425(3)
N49 N 0.9574(5) 1.2290(4) 0.3830(3)
N50 N 1.0144(5) 1.1925(3) 0.2964(3)
C109 C 0.9294(7) 1.2481(5) 0.4241(4)
H49 H 0.88000 1.23690 0.44490
C110 C 0.9688(7) 1.2839(5) 0.4383(4)
H50 H 0.94590 1.29680 0.46780
C111 C 1.0401(7) 1.2996(5) 0.4092(4)
H51 H 1.06870 1.32290 0.41840
C112 C 1.0711(6) 1.2808(4) 0.3654(4)
C113 C 1.1432(6) 1.2985(5) 0.3313(4)
H52 H 1.17180 1.32330 0.33870
C114 C 1.1708(6) 1.2808(5) 0.2894(4)
H53 H 1.21930 1.29260 0.26780
C115 C 1.1287(6) 1.2448(4) 0.2767(3)
C116 C 1.1571(6) 1.2251(4) 0.2335(4)
H54 H 1.20450 1.23740 0.21110
C117 C 1.1179(6) 1.1885(5) 0.2231(4)
H55 H 1.13880 1.17330 0.19470
C118 C 1.0456(6) 1.1741(4) 0.2557(4)
H56 H 1.01710 1.14950 0.24810
C119 C 1.0574(6) 1.2262(4) 0.3085(3)
C120 C 1.0272(6) 1.2449(4) 0.3536(3)
O16 O 1.3387(7) 0.3485(5) 0.2766(4)
O17 O 1.3420(12) 0.5075(9) 0.1733(7)
O18 O 0.7261(5) 0.3359(3) 0.4617(3)
O19 O 0.6628(6) 1.0179(4) 0.5168(3)
O20 O 0.4284(12) 1.0471(11) 0.5242(7)
O21 O 0.6121(6) 1.1242(4) 0.5522(3)
O22 O 0.4469(8) 1.1580(7) 0.5177(5)
O23 O 0.5428(5) 1.1454(5) 0.4252(3)
O24 O 0.7213(5) 1.2626(3) 0.4003(3)
O25 O 0.5944(14) 1.2754(10) 0.3213(8)
O26 O 0.6587(16) 1.293(1) 0.2253(9)
O27 O 0.6694(16) 1.2707(11) 0.2537(9)
O28 O 0.8240(5) 1.2205(3) 0.2087(3)
O29 O 1.1088(5) 1.0667(4) 0.1775(3)
O30 O 0.2845(12) 1.431(1) 0.1301(8)
O31 O 0.6635(6) 1.2782(6) 0.0921(4)
O32 O 1.1177(5) 1.2676(4) 0.1043(3)
O33 O 0.5941(7) 1.3047(5) -0.0355(4)
O34 O 0.4576(9) 1.4114(8) -0.0492(6)
O35 O 0.7382(7) 1.3490(5) -0.0594(4)
O36 O 0.4883(14) 1.5092(11) -0.1249(8)
O37 O 0.7618(7) 1.3745(7) -0.1666(4)
O38 O 0.6930(8) 1.2604(6) -0.1181(4)
O39 O 0.8444(5) 1.1847(4) -0.0738(3)
O40 O 0.867(3) 1.4299(15) 0.0275(13)
O41 O 0.783(3) 1.4282(16) 0.0487(14)
O42 O 0.716(2) 1.2154(15) 0.5387(11)
O43 O 0.441(3) 1.602(2) -0.0760(17)
O44 O 0.396(2) 1.6057(17) -0.0994(14)
O45 O 0.677(2) 1.4411(16) -0.0079(13)
O46 O 1.2486(5) 0.2783(3) 0.4273(3)
H57 H 1.24780 0.27690 0.45740
C121 C 1.3007(8) 0.2184(6) 0.4205(5)
H58 H 1.35950 0.20840 0.43080
H59 H 1.30770 0.22220 0.38420
C122 C 1.2630(9) 0.1650(5) 0.4500(5)
H60 H 1.25410 0.16190 0.48600
H61 H 1.30290 0.12500 0.44540
H62 H 1.20680 0.17290 0.43820
O47 O 0.5784(10) 0.9670(9) 0.0595(6)
H63 H 0.59500 0.99590 0.06240
C123 C 0.4941(14) 0.9797(13) 0.0696(8)
H64 H 0.47630 1.00580 0.09290
H65 H 0.48050 0.93880 0.08840
C124 C 0.4377(12) 1.0132(12) 0.0275(7)
H66 H 0.46490 0.99720 -0.00130
H67 H 0.43050 1.05920 0.01730
H68 H 0.38050 1.00530 0.03880
O48? O 0.2987(12) 1.0658(10) -0.0050(6)
H69? H 0.25130 1.09270 -0.00030
C125? C 0.3399(19) 1.0412(14) 0.0364(10)
H70? H 0.37290 0.99920 0.03170
H71? H 0.28990 1.03220 0.06120
C126? C 0.3930(19) 1.0409(14) 0.0709(9)
H72? H 0.43920 1.00030 0.07860
H73? H 0.35690 1.04580 0.10220
H74? H 0.41930 1.07620 0.05540
O47A O 0.4216(10) 1.0330(9) -0.0595(6)
H63A H 0.40500 1.00410 -0.06240
C123A C 0.5059(14) 1.0203(13) -0.0696(8)
H64A H 0.52370 0.99420 -0.09290
H65A H 0.51950 1.06120 -0.08840
C124A C 0.5623(12) 0.9868(12) -0.0275(7)
H66A H 0.53510 1.00280 0.00130
H67A H 0.56950 0.94080 -0.01730
H68A H 0.61950 0.99470 -0.03880
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Re1 Re2 2.858 1_555 1_555
Re2 Re3 2.862 1_555 1_555
Re3 Re1 2.866 1_555 1_555
Re4 Re1 2.858 1_555 1_555
Re5 Re6 2.862 1_555 1_555
Re6 Re7 2.860 1_555 1_555
Re7 Re5 2.864 1_555 1_555
Re8 Re5 2.882 1_555 1_555
Re9 Re10 2.872 1_555 1_555
Re10 Re11 2.885 1_555 1_555
Re11 Re9 2.850 1_555 1_555
Re12 Re9 2.875 1_555 1_555
Te1 Re1 2.637 1_555 1_555
Te2 Re1 2.625 1_555 1_555
Te3 Re1 2.623 1_555 1_555
Te4 Re2 2.643 1_555 1_555
Te5 Re5 2.638 1_555 1_555
Te6 Re5 2.632 1_555 1_555
Te7 Re5 2.637 1_555 1_555
Te8 Re6 2.635 1_555 1_555
Te9 Re9 2.632 1_555 1_555
Te10 Re9 2.616 1_555 1_555
Te11 Re9 2.637 1_555 1_555
Te12 Re10 2.651 1_555 1_555
Tm1 O1 2.293 1_555 1_555
Tm2 O3 2.327 1_555 1_555
Tm3 O7 2.274 1_555 1_555
O2 Tm1 2.328 1_555 1_555
O4 Tm2 2.333 1_555 1_555
O5 Tm2 2.311 1_555 1_555
O6 Tm2 2.285 1_555 1_555
O8 Tm3 2.319 1_555 1_555
O9 Tm3 2.279 1_555 1_555
C1 Re1 2.101 1_555 1_555
C2 Re1 2.085 1_555 1_555
C3 Re1 2.102 1_555 1_555
C4 Re2 2.091 1_555 1_555
C5 Re2 2.108 1_555 1_555
C6 Re2 2.094 1_555 1_555
C7 Re3 2.107 1_555 1_555
C8 Re3 2.104 1_555 1_555
C9 Re3 2.094 1_555 1_555
C10 Re4 2.099 1_555 1_555
C11 Re4 2.099 1_555 1_555
C12 Re4 2.108 1_555 1_555
C13 Re5 2.108 1_555 1_555
C14 Re5 2.098 1_555 1_555
C15 Re5 2.110 1_555 1_555
C16 Re6 2.093 1_555 1_555
C17 Re6 2.105 1_555 1_555
C18 Re6 2.103 1_555 1_555
C19 Re7 2.117 1_555 1_555
C20 Re7 2.090 1_555 1_555
C21 Re7 2.108 1_555 1_555
C22 Re8 2.105 1_555 1_555
C23 Re8 2.092 1_555 1_555
C24 Re8 2.104 1_555 1_555
C25 Re9 2.115 1_555 1_555
C26 Re9 2.092 1_555 1_555
C27 Re9 2.101 1_555 1_555
C28 Re10 2.095 1_555 1_555
C29 Re10 2.108 1_555 1_555
C30 Re10 2.108 1_555 1_555
C31 Re11 2.103 1_555 1_555
C32 Re11 2.085 1_555 1_555
C33 Re11 2.094 1_555 1_555
C34 Re12 2.109 1_555 1_555
C35 Re12 2.090 1_555 1_555
C36 Re12 2.107 1_555 1_555
N1 C1 1.154 1_555 1_555
N2 C2 1.155 1_555 1_555
N3 C3 1.151 1_555 1_555
N4 C4 1.152 1_555 1_555
N5 Tm1 2.396 1_555 1_555
N6 C6 1.156 1_555 1_555
N7 C7 1.148 1_555 1_555
N8 C8 1.142 1_555 1_555
N9 C9 1.159 1_555 1_555
N10 C10 1.156 1_555 1_555
N11 C11 1.138 1_555 1_555
N12 C12 1.132 1_555 1_555
N13 C13 1.146 1_555 1_555
N14 Tm1 2.392 1_555 1_555
N15 C15 1.142 1_555 1_555
N16 C16 1.146 1_555 1_555
N17 C17 1.139 1_555 1_555
N18 C18 1.156 1_555 1_555
N19 C19 1.137 1_555 1_555
N20 C20 1.138 1_555 1_555
N21 C21 1.155 1_555 1_555
N22 C22 1.150 1_555 1_555
N23 C23 1.150 1_555 1_555
N24 Tm2 2.437 1_555 1_555
N25 C25 1.139 1_555 1_555
N26 Tm2 2.410 1_555 1_555
N27 C27 1.145 1_555 1_555
N28 C28 1.158 1_555 1_555
N29 Tm3 2.423 1_555 1_555
N30 C30 1.155 1_555 1_555
N31 C31 1.162 1_555 1_555
N32 C32 1.155 1_555 1_555
N33 C33 1.159 1_555 1_555
N34 C34 1.140 1_555 1_555
N35 C35 1.159 1_555 1_555
N36 C36 1.137 1_555 1_555
N37 Tm1 2.494 1_555 1_555
N38 Tm1 2.471 1_555 1_555
N39 Tm2 2.516 1_555 1_555
N40 Tm3 2.481 1_555 1_555
N41 Tm3 2.460 1_555 1_555
N42 Tm1 2.534 1_555 1_555
N43 Tm1 2.465 1_555 1_555
N44 Tm2 2.483 1_555 1_555
N45 Tm3 2.535 1_555 1_555
N46 Tm3 2.497 1_555 1_555
C37 N37 1.315 1_555 1_555
H1 C37 0.949 1_555 1_555
C38 N38 1.318 1_555 1_555
H2 C38 0.951 1_555 1_555
C39 N39 1.312 1_555 1_555
H3 C39 0.947 1_555 1_555
C40 N40 1.314 1_555 1_555
H4 C40 0.950 1_555 1_555
C41 N46 1.314 1_555 1_555
H5 C41 0.948 1_555 1_555
C42 C37 1.415 1_555 1_555
H6 C42 0.948 1_555 1_555
C43 C38 1.401 1_555 1_555
H7 C43 0.948 1_555 1_555
C44 C39 1.417 1_555 1_555
H8 C44 0.950 1_555 1_555
C45 C40 1.394 1_555 1_555
H9 C45 0.951 1_555 1_555
C46 C41 1.399 1_555 1_555
H10 C46 0.951 1_555 1_555
C47 C42 1.372 1_555 1_555
H11 C47 0.949 1_555 1_555
C48 C43 1.400 1_555 1_555
H12 C48 0.951 1_555 1_555
C49 C44 1.381 1_555 1_555
H13 C49 0.950 1_555 1_555
C50 C45 1.365 1_555 1_555
H14 C50 0.950 1_555 1_555
C51 C46 1.351 1_555 1_555
H15 C51 0.950 1_555 1_555
C52 C47 1.427 1_555 1_555
C53 C48 1.383 1_555 1_555
C54 C49 1.387 1_555 1_555
C55 C50 1.393 1_555 1_555
C56 C51 1.414 1_555 1_555
C57 C52 1.411 1_555 1_555
H16 C57 0.949 1_555 1_555
C58 C53 1.437 1_555 1_555
H17 C58 0.948 1_555 1_555
C59 C54 1.473 1_555 1_555
H18 C59 0.950 1_555 1_555
C60 C55 1.421 1_555 1_555
H19 C60 0.949 1_555 1_555
C61 C56 1.428 1_555 1_555
H20 C61 0.950 1_555 1_555
C62 C57 1.349 1_555 1_555
H21 C62 0.949 1_555 1_555
C63 C58 1.360 1_555 1_555
H22 C63 0.948 1_555 1_555
C64 C59 1.325 1_555 1_555
H23 C64 0.949 1_555 1_555
C65 C60 1.352 1_555 1_555
H24 C65 0.948 1_555 1_555
C66 C61 1.351 1_555 1_555
H25 C66 0.950 1_555 1_555
C67 C62 1.408 1_555 1_555
C68 C63 1.433 1_555 1_555
C69 C64 1.408 1_555 1_555
C70 C65 1.438 1_555 1_555
C71 C66 1.429 1_555 1_555
C72 C67 1.411 1_555 1_555
H26 C72 0.951 1_555 1_555
C73 C68 1.387 1_555 1_555
H27 C73 0.950 1_555 1_555
C74 C69 1.367 1_555 1_555
H28 C74 0.951 1_555 1_555
C75 C70 1.412 1_555 1_555
H29 C75 0.950 1_555 1_555
C76 C71 1.409 1_555 1_555
H30 C76 0.950 1_555 1_555
C77 C72 1.377 1_555 1_555
H31 C77 0.947 1_555 1_555
C78 C73 1.357 1_555 1_555
H32 C78 0.949 1_555 1_555
C79 C74 1.370 1_555 1_555
H33 C79 0.950 1_555 1_555
C80 C75 1.349 1_555 1_555
H34 C80 0.950 1_555 1_555
C81 C76 1.379 1_555 1_555
H35 C81 0.949 1_555 1_555
C82 N42 1.299 1_555 1_555
H36 C82 0.949 1_555 1_555
C83 N43 1.339 1_555 1_555
H37 C83 0.947 1_555 1_555
C84 N44 1.325 1_555 1_555
H38 C84 0.951 1_555 1_555
C85 N45 1.337 1_555 1_555
H39 C85 0.949 1_555 1_555
C86 N41 1.338 1_555 1_555
H40 C86 0.951 1_555 1_555
C87 N42 1.362 1_555 1_555
C88 N43 1.378 1_555 1_555
C89 N44 1.349 1_555 1_555
C90 N45 1.368 1_555 1_555
C91 N41 1.365 1_555 1_555
C92 N37 1.377 1_555 1_555
C93 N38 1.371 1_555 1_555
C94 N39 1.355 1_555 1_555
C95 N40 1.363 1_555 1_555
C96 N46 1.369 1_555 1_555
Tm4 O10 2.325 1_555 1_555
O11 Tm4 2.383 1_555 1_555
O12 Tm4 2.317 1_555 1_555
O13 Tm4 2.303 1_555 1_555
O14 Tm4 2.310 1_555 1_555
O15 Tm4 2.351 1_555 1_555
N47 Tm4 2.463 1_555 1_555
N48 Tm4 2.457 1_555 1_555
C97 N47 1.339 1_555 1_555
H41 C97 0.950 1_555 1_555
C98 C97 1.414 1_555 1_555
H42 C98 0.950 1_555 1_555
C99 C98 1.365 1_555 1_555
H43 C99 0.950 1_555 1_555
C100 C99 1.391 1_555 1_555
C101 C100 1.418 1_555 1_555
H44 C101 0.950 1_555 1_555
C102 C101 1.374 1_555 1_555
H45 C102 0.949 1_555 1_555
C103 C102 1.419 1_555 1_555
C104 C103 1.449 1_555 1_555
H46 C104 0.950 1_555 1_555
C105 C104 1.323 1_555 1_555
H47 C105 0.950 1_555 1_555
C106 N48 1.339 1_555 1_555
H48 C106 0.950 1_555 1_555
C107 N48 1.367 1_555 1_555
C108 N47 1.358 1_555 1_555
N49 C109 1.333 1_555 1_555
N50 C118 1.318 1_555 1_555
C109 H49 0.950 1_555 1_555
C110 C109 1.406 1_555 1_555
H50 C110 0.951 1_555 1_555
C111 C110 1.358 1_555 1_555
H51 C111 0.950 1_555 1_555
C112 C111 1.403 1_555 1_555
C113 C112 1.437 1_555 1_555
H52 C113 0.951 1_555 1_555
C114 C113 1.337 1_555 1_555
H53 C114 0.951 1_555 1_555
C115 C114 1.418 1_555 1_555
C116 C115 1.396 1_555 1_555
H54 C116 0.949 1_555 1_555
C117 C116 1.359 1_555 1_555
H55 C117 0.948 1_555 1_555
C118 C117 1.399 1_555 1_555
H56 C118 0.949 1_555 1_555
C119 N50 1.374 1_555 1_555
C120 N49 1.343 1_555 1_555
O46 H57 0.841 1_555 1_555
C121 O46 1.429 1_555 1_555
H58 C121 0.991 1_555 1_555
H59 C121 0.988 1_555 1_555
C122 C121 1.481 1_555 1_555
H60 C122 0.982 1_555 1_555
H61 C122 0.979 1_555 1_555
H62 C122 0.981 1_555 1_555
O47 H63 0.840 1_555 1_555
C123 O47 1.301 1_555 1_555
H64 C123 0.989 1_555 1_555
H65 C123 0.988 1_555 1_555
C124 C123 1.486 1_555 1_555
H66 C124 0.979 1_555 1_555
H67 C124 0.979 1_555 1_555
H68 C124 0.979 1_555 1_555
O47A H63A 0.840 1_555 1_555
C123A O47A 1.301 1_555 1_555
H64A C123A 0.989 1_555 1_555
H65A C123A 0.988 1_555 1_555
C124A C123A 1.486 1_555 1_555
H66A C124A 0.979 1_555 1_555
H67A C124A 0.979 1_555 1_555
H68A C124A 0.979 1_555 1_555
Re2 Re4 2.850 1_555 1_555
Re2 Te1 2.630 1_555 1_555
Re2 Te2 2.626 1_555 1_555
Re3 Re4 2.863 1_555 1_555
Re3 Te1 2.628 1_555 1_555
Re3 Te3 2.624 1_555 1_555
Re3 Te4 2.634 1_555 1_555
Re4 Te2 2.632 1_555 1_555
Re4 Te3 2.634 1_555 1_555
Re4 Te4 2.632 1_555 1_555
Re6 Re8 2.872 1_555 1_555
Re6 Te5 2.625 1_555 1_555
Re6 Te6 2.639 1_555 1_555
Re7 Re8 2.855 1_555 1_555
Re7 Te5 2.634 1_555 1_555
Re7 Te7 2.643 1_555 1_555
Re7 Te8 2.632 1_555 1_555
Re8 Te6 2.629 1_555 1_555
Re8 Te7 2.630 1_555 1_555
Re8 Te8 2.634 1_555 1_555
Re10 Re12 2.859 1_555 1_555
Re10 Te9 2.627 1_555 1_555
Re10 Te10 2.655 1_555 1_555
Re11 Re12 2.875 1_555 1_555
Re11 Te9 2.631 1_555 1_555
Re11 Te11 2.646 1_555 1_555
Re11 Te12 2.642 1_555 1_555
Re12 Te10 2.623 1_555 1_555
Re12 Te11 2.631 1_555 1_555
Re12 Te12 2.629 1_555 1_555
C5 N5 1.134 1_555 1_555
C14 N14 1.146 1_555 1_555
C24 N24 1.150 1_555 1_555
C26 N26 1.146 1_555 1_555
C29 N29 1.139 1_555 1_555
C52 C92 1.436 1_555 1_555
C53 C93 1.403 1_555 1_555
C54 C94 1.391 1_555 1_555
C55 C95 1.394 1_555 1_555
C56 C96 1.398 1_555 1_555
C67 C87 1.411 1_555 1_555
C68 C88 1.404 1_555 1_555
C69 C89 1.411 1_555 1_555
C70 C90 1.400 1_555 1_555
C71 C91 1.392 1_555 1_555
C77 C82 1.428 1_555 1_555
C78 C83 1.412 1_555 1_555
C79 C84 1.388 1_555 1_555
C80 C85 1.401 1_555 1_555
C81 C86 1.370 1_555 1_555
C87 C92 1.428 1_555 1_555
C88 C93 1.446 1_555 1_555
C89 C94 1.449 1_555 1_555
C90 C95 1.429 1_555 1_555
C91 C96 1.441 1_555 1_555
C100 C108 1.399 1_555 1_555
C103 C107 1.405 1_555 1_555
C105 C106 1.384 1_555 1_555
C107 C108 1.438 1_555 1_555
C112 C120 1.424 1_555 1_555
C115 C119 1.409 1_555 1_555
C119 C120 1.435 1_555 1_555
#END

data_CSD_CIF_CABSAA
_audit_creation_date 2002-03-27
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD CABSAA
_database_code_depnum_ccdc_archive 'CCDC 177184'
_chemical_formula_sum 'C24 H31 Br2 Cu1 N3 O2 Zn1'
_chemical_formula_moiety
;
C24 H31 Br2 Cu1 N3 O2 Zn1
;
_journal_coeditor_code "IUCr BR6030"
_journal_coden_Cambridge 1370
_journal_volume 57
_journal_year 2001
_journal_page_first m584
_journal_name_full 'Acta Crystallogr.,Sect.E:Struct.Rep.Online '
loop_
_publ_author_name
"I.Svoboda"
"C.Arici"
"H.Nazir"
"Z.Durmus"
"O.Atakol"
"H.Fuess"
_chemical_name_systematic
;
((μ₂-N,N'-bis(Salicylidene)-2,2-dimethyl-1,3-propanediamine)-(piperidine)-c
opper(ii))-dibromo-zinc(ii)
;
_cell_volume   2610.190
_exptl_crystal_colour 'light green'
_exptl_crystal_density_diffrn 1.736
_exptl_crystal_description 'prism'
_diffrn_ambient_temperature 301
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.038
_refine_ls_wR_factor_gt 0.038
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 21/n'
_symmetry_Int_Tables_number 14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2+x,1/2-y,1/2+z
3 -x,-y,-z
4 -1/2-x,-1/2+y,-1/2-z
_cell_length_a 10.659(2)
_cell_length_b 14.550(1)
_cell_length_c 16.992(3)
_cell_angle_alpha 90
_cell_angle_beta 97.91(2)
_cell_angle_gamma 90
_cell_formula_units_Z 4
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
Br 1.21
Cu 1.39
N 0.68
O 0.68
Zn 1.28
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Cu1 Cu 0.26737(5) 0.24855(3) 0.38658(3)
Zn1 Zn 0.01432(5) 0.33604(4) 0.31450(4)
Br1 Br -0.15362(5) 0.37698(4) 0.38186(5)
Br2 Br -0.00582(7) 0.36447(4) 0.17715(4)
O1 O 0.0950(3) 0.2132(2) 0.3395(2)
O2 O 0.1876(3) 0.36854(19) 0.3681(2)
N1 N 0.3244(3) 0.1197(2) 0.3859(2)
N2 N 0.4351(3) 0.3058(2) 0.4167(2)
N3 N 0.2296(4) 0.2350(3) 0.5169(2)
C1 C 0.0476(4) 0.1310(3) 0.3183(3)
C2 C -0.0823(4) 0.1221(3) 0.2899(3)
C3 C -0.1330(5) 0.0379(4) 0.2681(3)
C4 C -0.0566(5) -0.0409(4) 0.2730(3)
C5 C 0.0677(5) -0.0326(3) 0.3005(3)
C6 C 0.1237(4) 0.0526(3) 0.3246(3)
C7 C 0.2559(4) 0.0517(3) 0.3563(3)
C8 C 0.4517(4) 0.0936(3) 0.4248(3)
C9 C 0.5573(4) 0.1582(3) 0.4087(3)
C10 C 0.5457(4) 0.2494(3) 0.4512(3)
C11 C 0.5604(5) 0.1715(4) 0.3206(3)
C12 C 0.6831(5) 0.1151(4) 0.4470(4)
C13 C 0.4578(4) 0.3915(3) 0.4117(3)
C14 C 0.3697(4) 0.4651(3) 0.3890(3)
C15 C 0.4205(5) 0.5544(3) 0.3877(3)
C16 C 0.3435(6) 0.6291(3) 0.3688(4)
C17 C 0.2155(6) 0.6153(3) 0.3519(4)
C18 C 0.1621(5) 0.5290(3) 0.3520(4)
C19 C 0.2400(4) 0.4528(3) 0.3702(3)
C20 C 0.2374(6) 0.3087(5) 0.5729(4)
C21 C 0.1109(7) 0.3402(6) 0.5845(5)
C22 C 0.0399(6) 0.2659(5) 0.6135(4)
C23 C 0.0281(6) 0.1957(7) 0.5528(5)
C24 C 0.1556(6) 0.1621(4) 0.5433(4)
H1 H -0.13520 0.17490 0.28600
H2 H -0.22090 0.03290 0.24930
H3 H 0.30790 0.20940 0.53590
H4 H -0.09180 -0.09910 0.25730
H5 H 0.11940 -0.08600 0.30380
H6 H 0.29780 -0.00580 0.35530
H7 H 0.47130 0.03120 0.40680
H8 H 0.45030 0.09070 0.48280
H9 H 0.53870 0.23700 0.50770
H10 H 0.62400 0.28540 0.44930
H11 H 0.62920 0.21380 0.31270
H12 H 0.47950 0.19720 0.29600
H13 H 0.57470 0.11210 0.29610
H14 H 0.68090 0.10630 0.50400
H15 H 0.75340 0.15610 0.43940
H16 H 0.69500 0.05560 0.42210
H17 H 0.54400 0.40910 0.42460
H18 H 0.50940 0.56300 0.40010
H19 H 0.37830 0.68910 0.36740
H20 H 0.16180 0.66700 0.33990
H21 H 0.07300 0.52160 0.33960
H22 H 0.28530 0.36030 0.55350
H23 H 0.28360 0.28770 0.62430
H24 H 0.11820 0.39150 0.62310
H25 H 0.06560 0.36310 0.53350
H26 H -0.04490 0.28760 0.62290
H27 H 0.08500 0.24150 0.66400
H28 H -0.01370 0.22140 0.50190
H29 H -0.02420 0.14440 0.56830
H30 H 0.19790 0.13800 0.59470
H31 H 0.14860 0.11140 0.50420
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Cu1 O1 1.969 1_555 1_555
Zn1 Br1 2.331 1_555 1_555
Br2 Zn1 2.351 1_555 1_555
O1 Zn1 2.003 1_555 1_555
O2 Cu1 1.948 1_555 1_555
N1 Cu1 1.971 1_555 1_555
N2 Cu1 1.975 1_555 1_555
N3 Cu1 2.313 1_555 1_555
C1 O1 1.329 1_555 1_555
C2 C1 1.408 1_555 1_555
C3 C2 1.369 1_555 1_555
C4 C3 1.402 1_555 1_555
C5 C4 1.348 1_555 1_555
C6 C1 1.395 1_555 1_555
C7 N1 1.290 1_555 1_555
C8 N1 1.475 1_555 1_555
C9 C8 1.520 1_555 1_555
C10 N2 1.489 1_555 1_555
C11 C9 1.514 1_555 1_555
C12 C9 1.541 1_555 1_555
C13 N2 1.275 1_555 1_555
C14 C13 1.441 1_555 1_555
C15 C14 1.409 1_555 1_555
C16 C15 1.373 1_555 1_555
C17 C16 1.370 1_555 1_555
C18 C17 1.379 1_555 1_555
C19 O2 1.346 1_555 1_555
C20 N3 1.428 1_555 1_555
C21 C20 1.463 1_555 1_555
C22 C21 1.445 1_555 1_555
C23 C22 1.445 1_555 1_555
C24 N3 1.430 1_555 1_555
H1 C2 0.950 1_555 1_555
H2 C3 0.950 1_555 1_555
H3 N3 0.930 1_555 1_555
H4 C4 0.949 1_555 1_555
H5 C5 0.950 1_555 1_555
H6 C7 0.950 1_555 1_555
H7 C8 0.989 1_555 1_555
H8 C8 0.989 1_555 1_555
H9 C10 0.990 1_555 1_555
H10 C10 0.990 1_555 1_555
H11 C11 0.981 1_555 1_555
H12 C11 0.979 1_555 1_555
H13 C11 0.980 1_555 1_555
H14 C12 0.980 1_555 1_555
H15 C12 0.980 1_555 1_555
H16 C12 0.979 1_555 1_555
H17 C13 0.950 1_555 1_555
H18 C15 0.950 1_555 1_555
H19 C16 0.950 1_555 1_555
H20 C17 0.950 1_555 1_555
H21 C18 0.950 1_555 1_555
H22 C20 0.990 1_555 1_555
H23 C20 0.990 1_555 1_555
H24 C21 0.990 1_555 1_555
H25 C21 0.990 1_555 1_555
H26 C22 0.991 1_555 1_555
H27 C22 0.990 1_555 1_555
H28 C23 0.990 1_555 1_555
H29 C23 0.989 1_555 1_555
H30 C24 0.990 1_555 1_555
H31 C24 0.989 1_555 1_555
Zn1 O2 2.000 1_555 1_555
C5 C6 1.412 1_555 1_555
C6 C7 1.438 1_555 1_555
C9 C10 1.524 1_555 1_555
C14 C19 1.387 1_555 1_555
C18 C19 1.394 1_555 1_555
C23 C24 1.474 1_555 1_555
#END

data_CSD_CIF_CALQEL
_audit_creation_date 2000-01-21
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD CALQEL
_database_code_depnum_ccdc_archive 'CCDC 134547'
_database_code_depnum_ccdc_journal 186/1534
_chemical_formula_sum 'C36 H34 B2 Fe2 N2 O4 Pt1'
_chemical_formula_moiety
;
C36 H34 B2 Fe2 N2 O4 Pt1
;
_journal_coden_Cambridge 186
_journal_year 1999
_journal_page_first 2807
_journal_name_full 'J.Chem.Soc.,Dalton Trans. '
loop_
_publ_author_name
"P.Braunstein"
"U.Englert"
"G.E.Herberich"
"M.Neuschutz"
"M.U.Schmidt"
_chemical_name_systematic
;
trans-bis((η⁵-1-Phenylborole)-(μ₂-hydrido)-dicarbonyl-iron)-bis(4-methyl
pyridyl)-platinum
;
_cell_volume    870.263
_exptl_crystal_colour 'red'
_exptl_crystal_density_diffrn 1.69
_exptl_crystal_description 'parallelepiped'
_exptl_crystal_preparation 'dichloromethane/toluene'
_diffrn_ambient_temperature 248
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.0301
_refine_ls_wR_factor_gt 0.0301
_symmetry_cell_setting triclinic
_symmetry_space_group_name_H-M 'P -1'
_symmetry_Int_Tables_number 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,-z
_cell_length_a 8.532(2)
_cell_length_b 10.445(3)
_cell_length_c 10.430(3)
_cell_angle_alpha 100.75(2)
_cell_angle_beta 101.13(2)
_cell_angle_gamma 101.15(2)
_cell_formula_units_Z 1
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
B 0.83
Fe 1.34
N 0.68
O 0.68
Pt 1.50
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Pt1 Pt 0.00000 0.00000 0.00000
Fe1 Fe 0.02331(10) -0.2030(4) -0.2037(4)
O1 O 0.3250(8) -0.0003(9) -0.1473(7)
O2 O 0.1709(9) -0.3666(7) -0.0243(8)
N1 N -0.1163(8) -0.1438(6) 0.0777(7)
C1 C 0.2017(11) -0.0812(10) -0.1693(8)
C2 C 0.1080(11) -0.3033(10) -0.0927(9)
C3 C -0.0268(12) -0.2051(9) 0.1612(10)
H1 H 0.0935(12) -0.1801(9) 0.1797(10)
C4 C -0.1002(11) -0.2997(9) 0.2193(9)
H2 H -0.0323(11) -0.3415(9) 0.2780(9)
C5 C -0.2705(12) -0.3372(8) 0.1957(9)
C6 C -0.3591(10) -0.2776(9) 0.1101(10)
H3 H -0.4795(10) -0.3036(9) 0.0889(10)
C7 C -0.2822(9) -0.1821(8) 0.0536(9)
H4 H -0.3493(9) -0.1406(8) -0.0059(9)
C8 C -0.3515(21) -0.4438(15) 0.2604(15)
H5 H -0.341(12) -0.4045(32) 0.3556(30)
H6 H -0.2974(91) -0.5186(51) 0.2525(97)
H7 H -0.4683(38) -0.4766(80) 0.2148(72)
C9 C 0.0011(11) -0.3673(16) -0.3593(18)
H8 H 0.0694(11) -0.4326(16) -0.3564(18)
C10 C -0.1448(14) -0.3781(11) -0.3199(11)
H9 H -0.1984(14) -0.4546(11) -0.2893(11)
C11 C -0.2070(11) -0.2623(11) -0.3298(10)
H10 H -0.3088(11) -0.2473(11) -0.3061(10)
C12 C -0.1002(11) -0.1716(10) -0.3791(10)
H11 H -0.1135(11) -0.0834(10) -0.392(1)
C13 C 0.1851(10) -0.1779(10) -0.4724(8)
C14 C 0.1941(12) -0.0622(12) -0.5203(10)
H12 H 0.1138(12) -0.0089(12) -0.5052(10)
C15 C 0.3096(13) -0.0180(16) -0.5878(11)
H13 H 0.3102(13) 0.0640(16) -0.6206(11)
C16 C 0.4245(14) -0.0913(17) -0.6085(13)
H14 H 0.5114(14) -0.0605(17) -0.6527(13)
C17 C 0.4140(23) -0.2078(22) -0.5657(18)
H15 H 0.4884(23) -0.2642(22) -0.5890(18)
C18 C 0.3051(16) -0.2512(18) -0.4918(14)
H16 H 0.3108(16) -0.3299(18) -0.4541(14)
B1 B 0.0413(12) -0.2371(11) -0.4089(9)
H17 H -0.0771(93) -0.0900(88) -0.1610(83)
Fe1A Fe -0.02331(10) 0.2030(4) 0.2037(4)
C1A C -0.2017(11) 0.0812(10) 0.1693(8)
O1A O -0.3250(8) 0.0003(9) 0.1473(7)
C2A C -0.1080(11) 0.3033(10) 0.0927(9)
O2A O -0.1709(9) 0.3666(7) 0.0243(8)
C9A C -0.0011(11) 0.3673(16) 0.3593(18)
H8A H -0.0694(11) 0.4326(16) 0.3564(18)
C10A C 0.1448(14) 0.3781(11) 0.3199(11)
C11A C 0.2070(11) 0.2623(11) 0.3298(10)
H9A H 0.1984(14) 0.4546(11) 0.2893(11)
H10A H 0.3088(11) 0.2473(11) 0.3061(10)
C12A C 0.1002(11) 0.1716(10) 0.3791(10)
B1A B -0.0413(12) 0.2371(11) 0.4089(9)
H11A H 0.1135(11) 0.0834(10) 0.392(1)
C13A C -0.1851(10) 0.1779(10) 0.4724(8)
C14A C -0.1941(12) 0.0622(12) 0.5203(10)
H12A H -0.1138(12) 0.0089(12) 0.5052(10)
C15A C -0.3096(13) 0.0180(16) 0.5878(11)
H13A H -0.3102(13) -0.0640(16) 0.6206(11)
C16A C -0.4245(14) 0.0913(17) 0.6085(13)
H14A H -0.5114(14) 0.0605(17) 0.6527(13)
C17A C -0.4140(23) 0.2078(22) 0.5657(18)
H15A H -0.4884(23) 0.2642(22) 0.5890(18)
C18A C -0.3051(16) 0.2512(18) 0.4918(14)
H16A H -0.3108(16) 0.3299(18) 0.4541(14)
H17A H 0.0771(93) 0.0900(88) 0.1610(83)
N1A N 0.1163(8) 0.1438(6) -0.0777(7)
C3A C 0.0268(12) 0.2051(9) -0.1612(10)
H1A H -0.0935(12) 0.1801(9) -0.1797(10)
C4A C 0.1002(11) 0.2997(9) -0.2193(9)
H2A H 0.0323(11) 0.3415(9) -0.2780(9)
C5A C 0.2705(12) 0.3372(8) -0.1957(9)
C6A C 0.3591(10) 0.2776(9) -0.1101(10)
H3A H 0.4795(10) 0.3036(9) -0.0889(10)
C7A C 0.2822(9) 0.1821(8) -0.0536(9)
H4A H 0.3493(9) 0.1406(8) 0.0059(9)
C8A C 0.3515(21) 0.4438(15) -0.2604(15)
H5A H 0.341(12) 0.4045(32) -0.3556(30)
H6A H 0.2974(91) 0.5186(51) -0.2525(97)
H7A H 0.4683(38) 0.4766(80) -0.2148(72)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Pt1 Fe1 2.774 1_555 1_555
Fe1 C1 1.713 1_555 1_555
O1 C1 1.168 1_555 1_555
O2 C2 1.183 1_555 1_555
N1 Pt1 2.021 1_555 1_555
C2 Fe1 1.839 1_555 1_555
C3 N1 1.375 1_555 1_555
H1 C3 0.980 1_555 1_555
C4 C3 1.366 1_555 1_555
H2 C4 0.981 1_555 1_555
C5 C4 1.390 1_555 1_555
C6 C5 1.373 1_555 1_555
H3 C6 0.980 1_555 1_555
C7 N1 1.354 1_555 1_555
H4 C7 0.980 1_555 1_555
C8 C5 1.528 1_555 1_555
H5 C8 0.981 1_555 1_555
H6 C8 0.980 1_555 1_555
H7 C8 0.980 1_555 1_555
C9 Fe1 2.081 1_555 1_555
H8 C9 0.980 1_555 1_555
C10 Fe1 2.088 1_555 1_555
H9 C10 0.980 1_555 1_555
C11 Fe1 2.050 1_555 1_555
H10 C11 0.980 1_555 1_555
C12 Fe1 2.044 1_555 1_555
H11 C12 0.980 1_555 1_555
C13 C14 1.386 1_555 1_555
C14 H12 0.980 1_555 1_555
C15 C14 1.376 1_555 1_555
H13 C15 0.979 1_555 1_555
C16 C15 1.380 1_555 1_555
H14 C16 0.980 1_555 1_555
C17 C16 1.365 1_555 1_555
H15 C17 0.980 1_555 1_555
C18 C13 1.414 1_555 1_555
H16 C18 0.980 1_555 1_555
B1 Fe1 2.144 1_555 1_555
H17 Pt1 1.698 1_555 1_555
Fe1A Pt1 2.774 1_555 1_555
C1A Fe1A 1.713 1_555 1_555
O1A C1A 1.168 1_555 1_555
C2A Fe1A 1.839 1_555 1_555
O2A C2A 1.183 1_555 1_555
C9A Fe1A 2.081 1_555 1_555
H8A C9A 0.980 1_555 1_555
C10A Fe1A 2.088 1_555 1_555
C11A Fe1A 2.050 1_555 1_555
H9A C10A 0.980 1_555 1_555
H10A C11A 0.980 1_555 1_555
C12A Fe1A 2.044 1_555 1_555
B1A Fe1A 2.144 1_555 1_555
H11A C12A 0.980 1_555 1_555
C13A B1A 1.581 1_555 1_555
C14A C13A 1.386 1_555 1_555
H12A C14A 0.980 1_555 1_555
C15A C14A 1.376 1_555 1_555
H13A C15A 0.979 1_555 1_555
C16A C15A 1.380 1_555 1_555
H14A C16A 0.980 1_555 1_555
C17A C16A 1.365 1_555 1_555
H15A C17A 0.980 1_555 1_555
C18A C13A 1.414 1_555 1_555
H16A C18A 0.980 1_555 1_555
H17A Pt1 1.698 1_555 1_555
N1A Pt1 2.021 1_555 1_555
C3A N1A 1.375 1_555 1_555
H1A C3A 0.980 1_555 1_555
C4A C3A 1.366 1_555 1_555
H2A C4A 0.981 1_555 1_555
C5A C4A 1.390 1_555 1_555
C6A C5A 1.373 1_555 1_555
H3A C6A 0.980 1_555 1_555
C7A N1A 1.354 1_555 1_555
H4A C7A 0.980 1_555 1_555
C8A C5A 1.528 1_555 1_555
H5A C8A 0.981 1_555 1_555
H6A C8A 0.980 1_555 1_555
H7A C8A 0.980 1_555 1_555
Fe1 H17 1.633 1_555 1_555
C6 C7 1.374 1_555 1_555
C9 C10 1.375 1_555 1_555
C9 B1 1.544 1_555 1_555
C10 C11 1.424 1_555 1_555
C11 C12 1.422 1_555 1_555
C12 B1 1.552 1_555 1_555
C13 B1 1.581 1_555 1_555
C17 C18 1.381 1_555 1_555
Fe1A H17A 1.633 1_555 1_555
C9A C10A 1.375 1_555 1_555
C9A B1A 1.544 1_555 1_555
C10A C11A 1.424 1_555 1_555
C11A C12A 1.422 1_555 1_555
C12A B1A 1.552 1_555 1_555
C17A C18A 1.381 1_555 1_555
C6A C7A 1.374 1_555 1_555
#END

data_CSD_CIF_CARHOT
_audit_creation_date 2005-09-21
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD CARHOT
_database_code_depnum_ccdc_archive 'CCDC 263799'
_chemical_formula_sum 'C57 H79 N3 O3 Th1'
_chemical_formula_moiety
;
C47 H55 N3 O3 Th1,2(C5 H12)
;
_journal_coden_Cambridge 182
_journal_year 2005
_journal_page_first 2591
_journal_name_full 'Chem.Commun. '
loop_
_publ_author_name
"J.A.Pool"
"B.L.Scott"
"J.L.Kiplinger"
_chemical_name_systematic
;
bis(η⁵-Pentamethyl-cyclopentadienyl)-bis(5-phenylpenta-2,4-diene-1-oximato-
N,O)-(pyridine-N-oxide-O)-thorium(iv) n-pentane solvate
;
_cell_volume   2698.067
_exptl_crystal_colour 'yellow-orange'
_exptl_crystal_density_diffrn 1.337
_exptl_crystal_description 'block'
_diffrn_ambient_temperature 203
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.031
_refine_ls_wR_factor_gt 0.031
_symmetry_cell_setting triclinic
_symmetry_space_group_name_H-M 'P -1'
_symmetry_Int_Tables_number 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,-z
_cell_length_a 13.700(3)
_cell_length_b 14.541(3)
_cell_length_c 15.156(3)
_cell_angle_alpha 103.102(3)
_cell_angle_beta 110.879(3)
_cell_angle_gamma 95.230(3)
_cell_formula_units_Z 2
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
N 0.68
O 0.68
Th 1.88
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Th1 Th 0.771153(12) 0.822478(11) 0.632375(12)
O1 O 0.9112(3) 0.7683(3) 0.5758(3)
O2 O 0.8707(3) 0.7578(2) 0.7554(3)
O3 O 0.6498(3) 0.8654(2) 0.7029(3)
N1 N 0.9877(3) 0.7174(3) 0.5838(4)
N2 N 0.8140(3) 0.6715(3) 0.6892(3)
N3 N 0.6401(3) 0.7708(3) 0.7016(3)
C1 C 0.6773(4) 0.6992(4) 0.4367(4)
C2 C 0.5954(4) 0.6920(4) 0.4717(4)
C3 C 0.5586(4) 0.7803(4) 0.4796(4)
C4 C 0.6192(4) 0.8412(4) 0.4506(4)
C5 C 0.6933(4) 0.7920(4) 0.4243(4)
C6 C 0.7297(5) 0.6166(4) 0.4084(5)
H1 H 0.78290 0.63830 0.38630
H2 H 0.67710 0.56570 0.35640
H3 H 0.76240 0.59340 0.46430
C7 C 0.5455(5) 0.6021(4) 0.4851(5)
H4 H 0.49160 0.61640 0.51010
H5 H 0.59910 0.57890 0.53090
H6 H 0.51390 0.55380 0.42300
C8 C 0.4652(4) 0.8025(4) 0.5043(5)
H7 H 0.43700 0.74930 0.52140
H8 H 0.41130 0.81320 0.44840
H9 H 0.48740 0.85920 0.55890
C9 C 0.5925(4) 0.9363(4) 0.4334(5)
H10 H 0.64450 0.96630 0.41470
H11 H 0.59280 0.97760 0.49280
H12 H 0.52330 0.92510 0.38190
C10 C 0.7678(5) 0.8266(5) 0.3814(4)
H13 H 0.80930 0.77870 0.37080
H14 H 0.81430 0.88520 0.42610
H15 H 0.72760 0.83820 0.32000
C11 C 0.9477(4) 0.9795(4) 0.6796(4)
C12 C 0.8568(4) 1.0214(3) 0.6480(4)
C13 C 0.8095(4) 1.0261(3) 0.7171(4)
C14 C 0.8719(4) 0.9875(3) 0.7920(3)
C15 C 0.9579(4) 0.9602(3) 0.7676(4)
C16 C 1.0296(4) 0.9735(5) 0.6338(5)
H16 H 1.00300 0.98990 0.57270
H17 H 1.04340 0.90920 0.62190
H18 H 1.09430 1.01750 0.67770
C17 C 0.8339(5) 1.0726(4) 0.5683(4)
H19 H 0.87750 1.05660 0.53170
H20 H 0.84930 1.14090 0.59770
H21 H 0.76020 1.05300 0.52480
C18 C 0.7172(4) 1.0737(4) 0.7192(4)
H22 H 0.70110 1.06640 0.77410
H23 H 0.65630 1.04440 0.65930
H24 H 0.73540 1.14090 0.72540
C19 C 0.8564(4) 0.9838(4) 0.8837(4)
H25 H 0.79210 1.00580 0.88240
H26 H 0.91570 1.02430 0.93970
H27 H 0.85150 0.91880 0.88820
C20 C 1.0507(4) 0.9260(4) 0.8333(4)
H28 H 1.03800 0.91860 0.88980
H29 H 1.11470 0.97240 0.85420
H30 H 1.05830 0.86540 0.79760
C21 C 1.0353(4) 0.6944(4) 0.6685(5)
H31 H 1.01660 0.71580 0.72180
C22 C 1.1124(5) 0.6384(5) 0.6743(7)
H32 H 1.14580 0.62130 0.73180
C23 C 1.1392(8) 0.6084(7) 0.5955(10)
H33 H 1.19180 0.57160 0.59950
C24 C 1.0894(8) 0.6321(8) 0.5118(9)
H34 H 1.10630 0.60980 0.45750
C25 C 1.0130(6) 0.6896(6) 0.5061(6)
H35 H 0.98030 0.70820 0.44940
C26 C 0.8400(4) 0.5972(4) 0.7169(4)
H36 H 0.89520 0.60550 0.77740
C27 C 0.7866(4) 0.5018(4) 0.6578(4)
H37 H 0.73060 0.49560 0.59840
C28 C 0.8105(5) 0.4206(4) 0.6808(4)
H38 H 0.76700 0.36340 0.63690
C29 C 0.8963(5) 0.4122(4) 0.7661(4)
H39 H 0.93870 0.46870 0.81230
C30 C 0.9191(4) 0.3293(4) 0.7836(4)
H40 H 0.87690 0.27380 0.73560
C31 C 1.0025(4) 0.3153(4) 0.8693(4)
C32 C 1.0180(4) 0.2222(4) 0.8716(5)
H41 H 0.97780 0.17020 0.81780
C33 C 1.0926(5) 0.2073(4) 0.9533(5)
H42 H 1.10150 0.14490 0.95450
C34 C 1.1540(5) 0.2824(5) 1.0331(5)
H43 H 1.20430 0.27150 1.08810
C35 C 1.1401(5) 0.3743(4) 1.0303(5)
H44 H 1.18210 0.42610 1.08360
C36 C 1.0651(5) 0.3904(4) 0.9501(5)
H45 H 1.05610 0.45300 0.95010
C37 C 0.5786(4) 0.7400(4) 0.7396(4)
H46 H 0.54070 0.78140 0.76430
C38 C 0.5671(4) 0.6418(4) 0.7449(4)
H47 H 0.60560 0.60180 0.71940
C39 C 0.5044(4) 0.6041(4) 0.7840(4)
H48 H 0.50460 0.54030 0.78460
C40 C 0.4376(4) 0.6530(4) 0.8248(4)
H49 H 0.43580 0.71660 0.82420
C41 C 0.3772(4) 0.6123(4) 0.8640(4)
H50 H 0.37920 0.54840 0.86330
C42 C 0.3082(4) 0.6595(4) 0.9078(4)
C43 C 0.3047(4) 0.7572(4) 0.9210(4)
H51 H 0.34970 0.79520 0.90420
C44 C 0.2362(4) 0.7983(4) 0.9585(5)
H52 H 0.23390 0.86320 0.96520
C45 C 0.1708(5) 0.7433(5) 0.9864(5)
H53 H 0.12460 0.77110 1.01200
C46 C 0.1740(6) 0.6476(5) 0.9761(6)
H54 H 0.13030 0.61070 0.99510
C47 C 0.2423(5) 0.6057(4) 0.9373(5)
H55 H 0.24420 0.54080 0.93080
C48 C 0.6514(8) 0.6539(7) 0.0860(8)
H56 H 0.68990 0.69310 0.06160
H57 H 0.61180 0.59610 0.03500
H58 H 0.70050 0.63770 0.14100
C49 C 0.5760(7) 0.7084(7) 0.1180(7)
H59 H 0.61630 0.76710 0.16900
H60 H 0.52800 0.72640 0.06270
C50 C 0.5181(5) 0.6567(4) 0.1526(4)
H61 H 0.56630 0.63590 0.20560
H62 H 0.47530 0.59960 0.10050
C51 C 0.4519(7) 0.7069(7) 0.1867(6)
H63 H 0.40530 0.73060 0.13520
H64 H 0.49410 0.76180 0.24200
C52 C 0.3877(8) 0.6436(8) 0.2175(7)
H65 H 0.34120 0.67870 0.24020
H66 H 0.43400 0.62170 0.26960
H67 H 0.34620 0.58930 0.16260
C53 C 0.6254(6) 0.9145(6) 0.9879(6)
H68 H 0.69590 0.95080 1.02760
H69 H 0.62960 0.85010 0.95770
H70 H 0.58550 0.91260 1.02850
C54 C 0.5710(5) 0.9614(5) 0.9092(6)
H71 H 0.56720 1.02660 0.93940
H72 H 0.61170 0.96420 0.86870
C55 C 0.4694(3) 0.9095(3) 0.8513(3)
H73 H 0.42730 0.91290 0.89120
H74 H 0.47350 0.84250 0.82860
C56 C 0.4173(6) 0.9419(5) 0.7695(6)
H75 H 0.46000 0.94140 0.73040
H76 H 0.40810 1.00740 0.79130
C57 C 0.3128(6) 0.8794(7) 0.7095(7)
H77 H 0.27770 0.90200 0.65360
H78 H 0.27040 0.88070 0.74820
H79 H 0.32220 0.81480 0.68750
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Th1 O1 2.486 1_555 1_555
O1 N1 1.324 1_555 1_555
O2 Th1 2.332 1_555 1_555
O3 Th1 2.334 1_555 1_555
N1 C21 1.350 1_555 1_555
N2 Th1 2.576 1_555 1_555
N3 Th1 2.519 1_555 1_555
C1 Th1 2.848 1_555 1_555
C2 Th1 2.867 1_555 1_555
C3 Th1 2.905 1_555 1_555
C4 Th1 2.890 1_555 1_555
C5 Th1 2.857 1_555 1_555
C6 C1 1.512 1_555 1_555
H1 C6 0.961 1_555 1_555
H2 C6 0.960 1_555 1_555
H3 C6 0.959 1_555 1_555
C7 C2 1.508 1_555 1_555
H4 C7 0.961 1_555 1_555
H5 C7 0.961 1_555 1_555
H6 C7 0.960 1_555 1_555
C8 C3 1.498 1_555 1_555
H7 C8 0.961 1_555 1_555
H8 C8 0.960 1_555 1_555
H9 C8 0.961 1_555 1_555
C9 C4 1.517 1_555 1_555
H10 C9 0.960 1_555 1_555
H11 C9 0.961 1_555 1_555
H12 C9 0.960 1_555 1_555
C10 C5 1.498 1_555 1_555
H13 C10 0.960 1_555 1_555
H14 C10 0.961 1_555 1_555
H15 C10 0.959 1_555 1_555
C11 Th1 2.932 1_555 1_555
C12 Th1 2.945 1_555 1_555
C13 Th1 2.864 1_555 1_555
C14 Th1 2.811 1_555 1_555
C15 Th1 2.868 1_555 1_555
C16 C11 1.515 1_555 1_555
H16 C16 0.961 1_555 1_555
H17 C16 0.960 1_555 1_555
H18 C16 0.960 1_555 1_555
C17 C12 1.514 1_555 1_555
H19 C17 0.960 1_555 1_555
H20 C17 0.961 1_555 1_555
H21 C17 0.961 1_555 1_555
C18 C13 1.502 1_555 1_555
H22 C18 0.959 1_555 1_555
H23 C18 0.960 1_555 1_555
H24 C18 0.961 1_555 1_555
C19 C14 1.491 1_555 1_555
H25 C19 0.959 1_555 1_555
H26 C19 0.960 1_555 1_555
H27 C19 0.961 1_555 1_555
C20 C15 1.514 1_555 1_555
H28 C20 0.959 1_555 1_555
H29 C20 0.960 1_555 1_555
H30 C20 0.960 1_555 1_555
C21 H31 0.929 1_555 1_555
C22 C21 1.382 1_555 1_555
H32 C22 0.930 1_555 1_555
C23 C22 1.363 1_555 1_555
H33 C23 0.929 1_555 1_555
C24 C23 1.348 1_555 1_555
H34 C24 0.930 1_555 1_555
C25 N1 1.331 1_555 1_555
H35 C25 0.930 1_555 1_555
C26 N2 1.280 1_555 1_555
H36 C26 0.931 1_555 1_555
C27 C26 1.431 1_555 1_555
H37 C27 0.930 1_555 1_555
C28 C27 1.341 1_555 1_555
H38 C28 0.930 1_555 1_555
C29 C28 1.443 1_555 1_555
H39 C29 0.930 1_555 1_555
C30 C29 1.333 1_555 1_555
H40 C30 0.929 1_555 1_555
C31 C30 1.462 1_555 1_555
C32 C31 1.396 1_555 1_555
H41 C32 0.930 1_555 1_555
C33 C32 1.373 1_555 1_555
H42 C33 0.930 1_555 1_555
C34 C33 1.368 1_555 1_555
H43 C34 0.930 1_555 1_555
C35 C34 1.375 1_555 1_555
H44 C35 0.930 1_555 1_555
C36 C31 1.379 1_555 1_555
H45 C36 0.930 1_555 1_555
C37 N3 1.279 1_555 1_555
H46 C37 0.930 1_555 1_555
C38 C37 1.446 1_555 1_555
H47 C38 0.930 1_555 1_555
C39 C38 1.347 1_555 1_555
H48 C39 0.930 1_555 1_555
C40 C39 1.431 1_555 1_555
H49 C40 0.929 1_555 1_555
C41 C40 1.345 1_555 1_555
H50 C41 0.930 1_555 1_555
C42 C41 1.471 1_555 1_555
C43 C42 1.397 1_555 1_555
H51 C43 0.929 1_555 1_555
C44 C43 1.375 1_555 1_555
H52 C44 0.931 1_555 1_555
C45 C44 1.383 1_555 1_555
H53 C45 0.930 1_555 1_555
C46 C45 1.371 1_555 1_555
H54 C46 0.929 1_555 1_555
C47 C42 1.394 1_555 1_555
H55 C47 0.930 1_555 1_555
C48 H56 0.959 1_555 1_555
H57 C48 0.960 1_555 1_555
H58 C48 0.960 1_555 1_555
C49 C48 1.504 1_555 1_555
H59 C49 0.970 1_555 1_555
H60 C49 0.970 1_555 1_555
C50 C49 1.355 1_555 1_555
H61 C50 0.970 1_555 1_555
H62 C50 0.970 1_555 1_555
C51 C50 1.381 1_555 1_555
H63 C51 0.971 1_555 1_555
H64 C51 0.970 1_555 1_555
C52 C51 1.476 1_555 1_555
H65 C52 0.959 1_555 1_555
H66 C52 0.960 1_555 1_555
H67 C52 0.960 1_555 1_555
C53 H68 0.960 1_555 1_555
H69 C53 0.961 1_555 1_555
H70 C53 0.961 1_555 1_555
C54 C53 1.507 1_555 1_555
H71 C54 0.970 1_555 1_555
H72 C54 0.970 1_555 1_555
C55 C54 1.384 1_555 1_555
H73 C55 0.970 1_555 1_555
H74 C55 0.971 1_555 1_555
C56 C55 1.401 1_555 1_555
H75 C56 0.969 1_555 1_555
H76 C56 0.970 1_555 1_555
C57 C56 1.471 1_555 1_555
H77 C57 0.960 1_555 1_555
H78 C57 0.960 1_555 1_555
H79 C57 0.960 1_555 1_555
O2 N2 1.371 1_555 1_555
O3 N3 1.365 1_555 1_555
C1 C2 1.407 1_555 1_555
C1 C5 1.412 1_555 1_555
C2 C3 1.417 1_555 1_555
C3 C4 1.403 1_555 1_555
C4 C5 1.412 1_555 1_555
C11 C12 1.413 1_555 1_555
C11 C15 1.386 1_555 1_555
C12 C13 1.407 1_555 1_555
C13 C14 1.421 1_555 1_555
C14 C15 1.418 1_555 1_555
C24 C25 1.389 1_555 1_555
C35 C36 1.368 1_555 1_555
C46 C47 1.388 1_555 1_555
#END

data_CSD_CIF_CAYFUD
_audit_creation_date 2000-01-21
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD CAYFUD
_database_code_depnum_ccdc_archive 'CCDC 103210'
_chemical_formula_sum 'C22 H30 Hg1 N4 O6 S2'
_chemical_formula_moiety
;
C10 H16 Hg1 N2 O6 S2,2(C6 H7 N1)
;
_journal_coden_Cambridge 109
_journal_volume 72
_journal_year 1999
_journal_page_first 279
_journal_name_full 'Croat.Chem.Acta '
loop_
_publ_author_name
"Z.Popovic"
"D.Matkovic-Calogovic"
"J.Hasic"
"M.Sikirica"
"D.Vikic-Topic"
_chemical_name_systematic
;
bis(N-(Propionyl-2-thiolato)glycine)-mercury(ii) 4-methylpyridine solvate
;
_cell_volume    675.800
_exptl_crystal_colour 'colorless'
_exptl_crystal_density_diffrn 1.748
_exptl_crystal_description 'prismatic'
_diffrn_ambient_temperature ?
_diffrn_special_details
;
The study was carried out at room temperature,in the range 283-303K

;
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.0273
_refine_ls_wR_factor_gt 0.0273
_symmetry_cell_setting triclinic
_symmetry_space_group_name_H-M 'P -1'
_symmetry_Int_Tables_number 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,-z
_cell_length_a 4.810(5)
_cell_length_b 9.711(4)
_cell_length_c 15.615(8)
_cell_angle_alpha 105.76(4)
_cell_angle_beta 103.44(4)
_cell_angle_gamma 94.01(4)
_cell_formula_units_Z 1
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
Hg 1.70
N 0.68
O 0.68
S 1.02
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Hg1 Hg 0.00000 0.00000 0.00000
S1 S 0.37814(18) -0.05761(8) 0.10307(5)
C1 C 0.5466(11) -0.3146(5) 0.1197(3)
H1 H 0.762(14) -0.261(7) 0.128(4)
H2 H 0.517(12) -0.290(6) 0.184(4)
H3 H 0.533(14) -0.417(7) 0.096(5)
C2 C 0.3391(7) -0.2553(3) 0.0538(2)
H4 H 0.147(9) -0.294(4) 0.048(3)
C3 C 0.4020(6) -0.2874(3) -0.0401(2)
O1 O 0.6514(5) -0.2791(3) -0.04860(18)
N1 N 0.1717(6) -0.3246(3) -0.11273(19)
H5 H 0.001(11) -0.336(5) -0.106(3)
C4 C 0.2024(9) -0.3516(6) -0.2054(3)
H6 H 0.376(16) -0.390(7) -0.213(5)
H7 H 0.187(16) -0.266(8) -0.227(5)
C5 C -0.0369(7) -0.4619(4) -0.2752(2)
O2 O -0.0171(10) -0.4811(5) -0.3588(2)
H8 H -0.15(2) -0.536(11) -0.391(7)
O3 O -0.2244(9) -0.5216(5) -0.2555(2)
N2 N 0.5856(8) 0.3230(4) 0.5162(2)
C6 C 0.581(2) 0.2838(9) 0.4292(4)
H9 H 0.70590 0.33900 0.41010
C7 C 0.4037(14) 0.1665(7) 0.3632(3)
H10 H 0.40570 0.14790 0.30170
C8 C 0.2343(12) 0.0823(6) 0.3870(3)
C9 C 0.240(3) 0.1268(13) 0.4782(5)
H11 H 0.11670 0.07360 0.49910
C10 C 0.4184(18) 0.2459(9) 0.5407(4)
H12 H 0.41500 0.26970 0.60230
C11 C 0.045(2) -0.0493(10) 0.3176(5)
H13 H 0.06930 -0.13140 0.34020
H14 H 0.09840 -0.06710 0.26040
H15 H -0.15320 -0.03350 0.30780
S1A S -0.37814(18) 0.05761(8) -0.10307(5)
C2A C -0.3391(7) 0.2553(3) -0.0538(2)
C1A C -0.5466(11) 0.3146(5) -0.1197(3)
H1A H -0.762(14) 0.261(7) -0.128(4)
H2A H -0.517(12) 0.290(6) -0.184(4)
H3A H -0.533(14) 0.417(7) -0.096(5)
H4A H -0.147(9) 0.294(4) -0.048(3)
C3A C -0.4020(6) 0.2874(3) 0.0401(2)
O1A O -0.6514(5) 0.2791(3) 0.04860(18)
N1A N -0.1717(6) 0.3246(3) 0.11273(19)
H5A H -0.001(11) 0.336(5) 0.106(3)
C4A C -0.2024(9) 0.3516(6) 0.2054(3)
H6A H -0.376(16) 0.390(7) 0.213(5)
H7A H -0.187(16) 0.266(8) 0.227(5)
C5A C 0.0369(7) 0.4619(4) 0.2752(2)
O2A O 0.0171(10) 0.4811(5) 0.3588(2)
H8A H 0.15(2) 0.536(11) 0.391(7)
O3A O 0.2244(9) 0.5216(5) 0.2555(2)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Hg1 S1 2.341 1_555 1_555
S1 C2 1.842 1_555 1_555
C1 H1 1.089 1_555 1_555
H2 C1 1.013 1_555 1_555
H3 C1 0.954 1_555 1_555
C2 C1 1.520 1_555 1_555
H4 C2 0.947 1_555 1_555
C3 C2 1.520 1_555 1_555
O1 C3 1.237 1_555 1_555
N1 C3 1.335 1_555 1_555
H5 N1 0.855 1_555 1_555
C4 N1 1.443 1_555 1_555
H6 C4 0.957 1_555 1_555
H7 C4 0.980 1_555 1_555
C5 C4 1.507 1_555 1_555
O2 C5 1.295 1_555 1_555
H8 O2 0.777 1_555 1_555
O3 C5 1.182 1_555 1_555
N2 C6 1.302 1_555 1_555
C6 H9 0.929 1_555 1_555
C7 C6 1.380 1_555 1_555
H10 C7 0.930 1_555 1_555
C8 C7 1.297 1_555 1_555
C9 C8 1.364 1_555 1_555
H11 C9 0.929 1_555 1_555
C10 N2 1.252 1_555 1_555
H12 C10 0.931 1_555 1_555
C11 C8 1.504 1_555 1_555
H13 C11 0.959 1_555 1_555
H14 C11 0.961 1_555 1_555
H15 C11 0.960 1_555 1_555
S1A Hg1 2.341 1_555 1_555
C2A S1A 1.842 1_555 1_555
C1A C2A 1.520 1_555 1_555
H1A C1A 1.089 1_555 1_555
H2A C1A 1.013 1_555 1_555
H3A C1A 0.954 1_555 1_555
H4A C2A 0.947 1_555 1_555
C3A C2A 1.520 1_555 1_555
O1A C3A 1.237 1_555 1_555
N1A C3A 1.335 1_555 1_555
H5A N1A 0.855 1_555 1_555
C4A N1A 1.443 1_555 1_555
H6A C4A 0.957 1_555 1_555
H7A C4A 0.980 1_555 1_555
C5A C4A 1.507 1_555 1_555
O2A C5A 1.295 1_555 1_555
H8A O2A 0.777 1_555 1_555
O3A C5A 1.182 1_555 1_555
C9 C10 1.373 1_555 1_555
#END

data_CSD_CIF_CEFJEC
_audit_creation_date 2000-02-03
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD CEFJEC
_database_code_depnum_ccdc_archive 'CCDC 109407'
_database_code_depnum_ccdc_fiz 'CSD 380169'
_chemical_formula_sum 'C22 H36 B10 Cl4 O2 P2 Pd1'
_chemical_formula_moiety
;
C14 H20 B10 Cl4 P2 Pd1,2(C4 H8 O1)
;
_journal_coden_Cambridge 580
_journal_volume 17
_journal_year 1998
_journal_page_first 3771
_journal_name_full 'Polyhedron '
loop_
_publ_author_name
"V.P.Balema"
"S.Blaurock"
"V.K.Pecharsky"
"E.G.Rys"
"E.Hey-Hawkins"
_chemical_name_systematic
;
(R,R/S,S)-Dichloro-(1,2-bis(chloro-phenylphosphine)-1,2-dicarba-closo-dodecabo
rane(12)-P,P')-palladium tetrahydrofuran solvate
;
_cell_volume   1666.676
_exptl_crystal_colour 'white'
_exptl_special_details
;
air-sensitive

;
_diffrn_ambient_temperature 220
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.039
_refine_ls_wR_factor_gt 0.039
_symmetry_cell_setting triclinic
_symmetry_space_group_name_H-M 'P -1'
_symmetry_Int_Tables_number 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,-z
_cell_length_a 11.442(2)
_cell_length_b 12.912(3)
_cell_length_c 13.269(3)
_cell_angle_alpha 106.49(3)
_cell_angle_beta 115.00(3)
_cell_angle_gamma 93.44(3)
_cell_formula_units_Z 2
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
B 0.83
Cl 0.99
O 0.68
P 1.05
Pd 1.50
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Pd1 Pd 0.0110(1) 0.1746(1) 0.1783(1)
Cl1 Cl -0.1103(1) 0.1933(1) -0.0050(1)
Cl2 Cl -0.1715(1) 0.1145(1) 0.1984(1)
Cl3 Cl 0.1114(1) 0.2630(1) 0.4840(1)
Cl4 Cl 0.2075(1) 0.1214(1) 0.0342(1)
P1 P 0.1298(1) 0.1562(1) 0.3510(1)
P2 P 0.1897(1) 0.2302(1) 0.1658(1)
C1 C 0.2116(4) 0.3623(3) 0.1490(3)
C2 C 0.1377(4) 0.4358(3) 0.1772(4)
C3 C 0.1530(6) 0.5388(4) 0.1659(5)
C4 C 0.2378(6) 0.5660(5) 0.1262(5)
C5 C 0.3117(6) 0.4941(5) 0.0990(5)
C6 C 0.2995(5) 0.3906(4) 0.1092(4)
C7 C 0.1058(3) 0.0227(3) 0.3633(3)
C8 C 0.1355(4) 0.0091(3) 0.4716(4)
C9 C 0.1183(4) -0.0972(4) 0.4749(4)
C10 C 0.0727(4) -0.1869(4) 0.3731(4)
C11 C 0.0443(4) -0.1721(4) 0.2669(4)
C12 C 0.0595(4) -0.0677(3) 0.2612(4)
C13 C 0.3408(3) 0.2333(3) 0.2987(3)
C14 C 0.3085(3) 0.1940(3) 0.3963(3)
B1 B 0.3693(4) 0.3322(3) 0.4302(4)
B2 B 0.5340(4) 0.1247(4) 0.4024(4)
B3 B 0.5731(4) 0.2227(4) 0.5425(4)
B4 B 0.6076(4) 0.2654(4) 0.4401(4)
B5 B 0.4266(4) 0.2645(4) 0.5377(4)
B6 B 0.5394(5) 0.3518(4) 0.5233(4)
B7 B 0.4218(4) 0.1244(4) 0.4626(4)
B8 B 0.3633(4) 0.1048(3) 0.3096(4)
B9 B 0.4790(4) 0.1928(4) 0.2963(4)
B10 B 0.4822(4) 0.3319(4) 0.3707(4)
O1 O 0.0732(5) 0.4631(4) 0.6948(5)
C15 C 0.1802(9) 0.4661(9) 0.7873(8)
C16 C 0.1031(13) 0.5556(8) 0.6709(11)
C17 C 0.2431(14) 0.5709(8) 0.7002(11)
C18 C 0.2956(10) 0.5076(9) 0.7805(12)
O2 O 0.3749(11) 0.2299(10) 0.8454(10)
C19 C 0.4700(7) 0.2761(7) 0.9655(7)
C20 C 0.5074(9) 0.1063(7) 0.8894(8)
C21 C 0.5360(13) 0.1951(13) 0.9891(9)
C22 C 0.4195(19) 0.142(1) 0.7990(9)
H1 H 0.0792(45) 0.4177(37) 0.2050(39)
H2 H 0.1036(62) 0.5863(54) 0.1822(55)
H3 H 0.2433(53) 0.6295(48) 0.1146(47)
H4 H 0.3720(56) 0.5129(47) 0.0781(49)
H5 H 0.3395(43) 0.3353(37) 0.0872(38)
H6 H 0.1658(35) 0.0733(31) 0.5410(33)
H7 H 0.1414(39) -0.1047(33) 0.5500(37)
H8 H 0.0591(43) -0.2604(39) 0.3721(39)
H9 H 0.0170(42) -0.2295(37) 0.2039(38)
H10 H 0.0443(36) -0.0562(30) 0.1905(34)
H11 H 0.3052(33) 0.3851(28) 0.4263(29)
H12 H 0.5806(37) 0.0542(32) 0.3881(33)
H13 H 0.6462(42) 0.2232(35) 0.6251(38)
H14 H 0.7075(37) 0.2842(30) 0.4522(32)
H15 H 0.3969(35) 0.2801(29) 0.6063(33)
H16 H 0.5904(36) 0.4298(31) 0.5908(32)
H17 H 0.3950(35) 0.0631(30) 0.4899(32)
H18 H 0.2993(35) 0.0404(30) 0.2439(32)
H19 H 0.4794(36) 0.1709(30) 0.2134(34)
H20 H 0.4909(35) 0.3942(30) 0.3360(31)
H21 H 0.1826(9) 0.3924(9) 0.7915(8)
H22 H 0.1799(9) 0.5132(9) 0.8585(8)
H23 H 0.0866(13) 0.6197(8) 0.7184(11)
H24 H 0.0495(13) 0.5453(8) 0.5880(11)
H25 H 0.2545(14) 0.5418(8) 0.6298(11)
H26 H 0.2860(14) 0.6483(8) 0.7393(11)
H27 H 0.3309(10) 0.4479(9) 0.7479(12)
H28 H 0.3637(10) 0.5548(9) 0.8577(12)
H29 H 0.5295(7) 0.3405(7) 0.9781(7)
H30 H 0.4277(7) 0.2976(7) 1.0159(7)
H31 H 0.4654(9) 0.0394(7) 0.8906(8)
H32 H 0.5859(9) 0.0939(7) 0.8806(8)
H33 H 0.5144(13) 0.1694(13) 1.0424(9)
H34 H 0.6300(13) 0.2257(13) 1.0294(9)
H35 H 0.4643(19) 0.1629(10) 0.7576(9)
H36 H 0.3452(19) 0.0818(10) 0.7422(9)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Pd1 Cl1 2.328 1_555 1_555
Cl2 Pd1 2.330 1_555 1_555
Cl3 P1 2.007 1_555 1_555
Cl4 P2 2.002 1_555 1_555
P1 Pd1 2.207 1_555 1_555
P2 Pd1 2.214 1_555 1_555
C1 P2 1.798 1_555 1_555
C2 C1 1.385 1_555 1_555
C3 C2 1.389 1_555 1_555
C4 C3 1.356 1_555 1_555
C5 C4 1.367 1_555 1_555
C6 C1 1.392 1_555 1_555
C7 P1 1.793 1_555 1_555
C8 C7 1.396 1_555 1_555
C9 C8 1.391 1_555 1_555
C10 C9 1.372 1_555 1_555
C11 C10 1.379 1_555 1_555
C12 C7 1.378 1_555 1_555
C13 P2 1.864 1_555 1_555
C14 P1 1.859 1_555 1_555
B1 C13 1.728 1_555 1_555
B2 B3 1.775 1_555 1_555
B3 B4 1.777 1_555 1_555
B4 B2 1.790 1_555 1_555
B5 C14 1.707 1_555 1_555
B6 B1 1.763 1_555 1_555
B7 C14 1.699 1_555 1_555
B8 C13 1.731 1_555 1_555
B9 C13 1.705 1_555 1_555
B10 C13 1.705 1_555 1_555
O1 C15 1.305 1_555 1_555
C15 C18 1.443 1_555 1_555
C16 O1 1.379 1_555 1_555
C17 C16 1.466 1_555 1_555
C18 C17 1.475 1_555 1_555
O2 C19 1.413 1_555 1_555
C19 C21 1.358 1_555 1_555
C20 C21 1.378 1_555 1_555
C21 H33 0.971 1_555 1_555
C22 O2 1.366 1_555 1_555
H1 C2 0.937 1_555 1_555
H2 C3 0.901 1_555 1_555
H3 C4 0.880 1_555 1_555
H4 C5 0.890 1_555 1_555
H5 C6 0.916 1_555 1_555
H6 C8 0.958 1_555 1_555
H7 C9 0.953 1_555 1_555
H8 C10 0.948 1_555 1_555
H9 C11 0.863 1_555 1_555
H10 C12 0.936 1_555 1_555
H11 B1 1.027 1_555 1_555
H12 B2 1.093 1_555 1_555
H13 B3 1.059 1_555 1_555
H14 B4 1.087 1_555 1_555
H15 B5 1.072 1_555 1_555
H16 B6 1.064 1_555 1_555
H17 B7 1.039 1_555 1_555
H18 B8 0.982 1_555 1_555
H19 B9 1.057 1_555 1_555
H20 B10 1.053 1_555 1_555
H21 C15 0.970 1_555 1_555
H22 C15 0.969 1_555 1_555
H23 C16 0.970 1_555 1_555
H24 C16 0.970 1_555 1_555
H25 C17 0.970 1_555 1_555
H26 C17 0.970 1_555 1_555
H27 C18 0.970 1_555 1_555
H28 C18 0.970 1_555 1_555
H29 C19 0.969 1_555 1_555
H30 C19 0.971 1_555 1_555
H31 C20 0.970 1_555 1_555
H32 C20 0.970 1_555 1_555
H34 C21 0.970 1_555 1_555
H35 C22 0.971 1_555 1_555
H36 C22 0.970 1_555 1_555
C5 C6 1.386 1_555 1_555
C11 C12 1.376 1_555 1_555
C13 C14 1.681 1_555 1_555
C14 B1 1.732 1_555 1_555
C14 B8 1.728 1_555 1_555
B1 B5 1.793 1_555 1_555
B1 B10 1.776 1_555 1_555
B2 B7 1.776 1_555 1_555
B2 B8 1.768 1_555 1_555
B2 B9 1.781 1_555 1_555
B3 B5 1.773 1_555 1_555
B3 B6 1.797 1_555 1_555
B3 B7 1.776 1_555 1_555
B4 B6 1.790 1_555 1_555
B4 B9 1.769 1_555 1_555
B4 B10 1.767 1_555 1_555
B5 B6 1.769 1_555 1_555
B5 B7 1.785 1_555 1_555
B6 B10 1.777 1_555 1_555
B7 B8 1.781 1_555 1_555
B8 B9 1.790 1_555 1_555
B9 B10 1.777 1_555 1_555
C20 C22 1.419 1_555 1_555
#END

data_CSD_CIF_CEYNOK
_audit_creation_date 2007-06-14
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD CEYNOK
_database_code_depnum_ccdc_archive 'CCDC 290298'
_chemical_formula_sum 'C79.5 H84 Ni1 O4 P4'
_chemical_formula_moiety
;
C62 H64 Ni1 O4 P4,2.5(C7 H8)
;
_journal_coden_Cambridge 1303
_journal_volume 257
_journal_year 2006
_journal_page_first 48
_journal_name_full 'J.Mol.Catal.A:Chem. '
loop_
_publ_author_name
"T.Irrgang"
"T.Schareina"
"R.Kempe"
_chemical_name_systematic
;
bis(O-Isopropylidene-2,3-dihydroxy-1,4-bis(diphenylphosphino)butane)-nickel 
toluene solvate
;
_cell_volume   7508.938
_exptl_crystal_colour 'yellow'
_exptl_crystal_description 'prism'
_exptl_crystal_preparation 'toluene'
_diffrn_ambient_temperature 200
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.044
_refine_ls_wR_factor_gt 0.044
_symmetry_cell_setting orthorhombic
_symmetry_space_group_name_H-M 'P 21 21 2'
_symmetry_Int_Tables_number 18
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,z
3 1/2-x,1/2+y,-z
4 1/2+x,1/2-y,-z
_cell_length_a 24.980(5)
_cell_length_b 25.427(5)
_cell_length_c 11.822(2)
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 6
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
Ni 1.50
O 0.68
P 1.05
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C 0.6528(2) 0.06966(19) 0.1006(4)
H1 H 0.69160 0.06350 0.11060
H2 H 0.63360 0.04360 0.14780
C2 C 0.6384(2) 0.06007(18) -0.0235(4)
H3 H 0.61070 0.08580 -0.04900
C3 C 0.68498(19) 0.05963(17) -0.1046(4)
H4 H 0.71710 0.04380 -0.06730
C4 C 0.6998(2) 0.11156(17) -0.1583(4)
H5 H 0.66730 0.12650 -0.19380
H6 H 0.72590 0.10470 -0.21950
C5 C 0.6279(2) -0.0109(2) -0.1453(5)
C6 C 0.5779(2) -0.0083(2) -0.2171(6)
H7 H 0.58600 -0.02100 -0.29350
H8 H 0.56530 0.02810 -0.22110
H9 H 0.55010 -0.03040 -0.18330
C7 C 0.6517(3) -0.0651(2) -0.1382(6)
H10 H 0.65870 -0.07830 -0.21470
H11 H 0.62660 -0.08870 -0.09970
H12 H 0.68540 -0.06370 -0.09570
C8 C 0.64218(19) 0.29381(18) -0.1479(4)
H13 H 0.67020 0.27720 -0.19520
H14 H 0.61250 0.30410 -0.19890
C9 C 0.6652(2) 0.34300(18) -0.0971(4)
H15 H 0.63760 0.36140 -0.05040
C10 C 0.7176(2) 0.33610(19) -0.0288(4)
H16 H 0.73890 0.30600 -0.05910
C11 C 0.7110(2) 0.33119(19) 0.0990(4)
H17 H 0.67590 0.34650 0.12000
H18 H 0.73900 0.35280 0.13570
C12 C 0.7257(2) 0.4080(2) -0.1496(5)
C13 C 0.7051(3) 0.4618(2) -0.1207(7)
H19 H 0.69180 0.47900 -0.18940
H20 H 0.73420 0.48290 -0.08830
H21 H 0.67600 0.45880 -0.06560
C14 C 0.7685(3) 0.4088(3) -0.2378(6)
H22 H 0.75460 0.42510 -0.30690
H23 H 0.77990 0.37270 -0.25420
H24 H 0.79920 0.42910 -0.21010
C15 C 0.78738(18) 0.26082(18) 0.1903(4)
C16 C 0.8064(2) 0.23402(19) 0.2854(5)
H25 H 0.78150 0.21850 0.33610
C17 C 0.8615(2) 0.2296(2) 0.3078(5)
H26 H 0.87370 0.21110 0.37280
C18 C 0.8978(2) 0.2524(2) 0.2343(6)
H27 H 0.93510 0.24910 0.24810
C19 C 0.8801(2) 0.2796(2) 0.1415(6)
H28 H 0.90510 0.29570 0.09170
C20 C 0.8250(2) 0.2839(2) 0.1203(5)
H29 H 0.81320 0.30310 0.05600
C21 C 0.69164(19) 0.28093(19) 0.3022(4)
C22 C 0.6499(2) 0.25485(19) 0.3550(5)
H30 H 0.63310 0.22640 0.31690
C23 C 0.6318(2) 0.2688(2) 0.4610(5)
H31 H 0.60300 0.25020 0.49490
C24 C 0.6558(3) 0.3101(2) 0.5177(5)
H32 H 0.64350 0.32000 0.59070
C25 C 0.6971(2) 0.3365(2) 0.4690(5)
H33 H 0.71360 0.36470 0.50880
C26 C 0.9313(4) 0.1100(4) 0.4510(9)
H34 H 0.91480 0.07770 0.43010
C27 C 0.7154(2) 0.3231(2) 0.3622(5)
H35 H 0.74400 0.34230 0.32910
C28 C 0.56158(19) 0.28266(17) 0.0143(5)
C29 C 0.5151(2) 0.29537(19) -0.0469(5)
H36 H 0.51150 0.28380 -0.12290
C30 C 0.4742(2) 0.3250(2) 0.0033(7)
H37 H 0.44270 0.33300 -0.03850
C31 C 0.4794(2) 0.3423(2) 0.1118(6)
H38 H 0.45150 0.36260 0.14510
C32 C 0.5249(2) 0.3308(2) 0.1743(5)
H39 H 0.52850 0.34270 0.25010
C33 C 0.5651(2) 0.3013(2) 0.1233(5)
H40 H 0.59650 0.29380 0.16560
C34 C 0.78750(19) 0.12483(18) -0.0110(5)
C35 C 0.8185(2) 0.0927(2) -0.0805(5)
H41 H 0.80910 0.08840 -0.15780
C36 C 0.8634(2) 0.0670(2) -0.0371(6)
H42 H 0.88380 0.04470 -0.08510
C37 C 0.8782(2) 0.0730(2) 0.0717(7)
H43 H 0.90890 0.05540 0.10000
C38 C 0.8483(3) 0.1052(2) 0.1419(6)
H44 H 0.85870 0.10990 0.21850
C39 C 0.8030(2) 0.1307(2) 0.1006(5)
H45 H 0.78250 0.15230 0.14970
C40 C 0.76279(19) 0.20097(19) -0.1722(5)
C41 C 0.8109(2) 0.2267(2) -0.1446(6)
H46 H 0.82610 0.22260 -0.07150
C42 C 0.8359(3) 0.2580(3) -0.2248(9)
H47 H 0.86830 0.27560 -0.20590
C43 C 0.8146(4) 0.2640(3) -0.3310(9)
H48 H 0.83200 0.28600 -0.38450
C44 C 0.7685(3) 0.2383(3) -0.3602(6)
H49 H 0.75440 0.24170 -0.43450
C45 C 0.7427(2) 0.2074(2) -0.2812(5)
H50 H 0.71040 0.19020 -0.30170
C46 C 0.6526(2) 0.12201(19) 0.3022(5)
C47 C 0.6164(3) 0.1010(2) 0.3770(6)
H51 H 0.58020 0.09650 0.35460
C48 C 0.6321(5) 0.0862(3) 0.4847(7)
H52 H 0.60710 0.07010 0.53420
C49 C 0.6823(6) 0.0947(3) 0.5198(7)
H53 H 0.69170 0.08730 0.59600
C50 C 0.7204(4) 0.1138(3) 0.4472(9)
H54 H 0.75670 0.11750 0.46960
C51 C 0.7033(3) 0.1276(3) 0.3389(6)
H55 H 0.72900 0.14170 0.28800
C52 C 0.5625(2) 0.1318(2) 0.1580(5)
C53 C 0.5328(2) 0.0895(2) 0.1190(5)
H56 H 0.55030 0.05830 0.09520
C54 C 0.4761(2) 0.0931(2) 0.1147(6)
H57 H 0.45580 0.06460 0.08540
C55 C 0.4507(2) 0.1372(3) 0.1522(7)
H58 H 0.41270 0.13880 0.14950
C56 C 0.4787(2) 0.1792(2) 0.1938(6)
H59 H 0.46070 0.20960 0.22080
C57 C 0.5345(2) 0.1763(2) 0.1956(5)
H60 H 0.55420 0.20560 0.22330
C58 C 0.57724(19) 0.20342(19) -0.1484(5)
C59 C 0.5891(2) 0.2009(2) -0.2622(5)
H61 H 0.61710 0.22190 -0.29270
C60 C 0.5596(2) 0.1672(2) -0.3328(5)
H62 H 0.56830 0.16490 -0.41090
C61 C 0.5183(3) 0.1375(2) -0.2905(6)
H63 H 0.49840 0.11510 -0.33920
C62 C 0.5062(2) 0.1402(2) -0.1789(6)
H64 H 0.47780 0.11950 -0.14940
C63 C 0.5349(2) 0.1730(2) -0.1076(5)
H65 H 0.52570 0.17470 -0.02980
C64 C 0.8756(4) 0.1160(3) 0.6262(8)
H66 H 0.86220 0.08250 0.59650
H67 H 0.84600 0.14130 0.63100
H68 H 0.89080 0.11050 0.70170
C65 C 0.9174(3) 0.1368(3) 0.5500(7)
C66 C 0.9428(3) 0.1832(3) 0.5741(7)
H69 H 0.93320 0.20180 0.64080
C67 C 0.9827(4) 0.2042(4) 0.5027(8)
H70 H 0.99950 0.23680 0.51960
C68 C 0.9964(4) 0.1764(4) 0.4088(9)
H71 H 1.02460 0.18880 0.36220
C69 C 0.9725(4) 0.1345(4) 0.3820(9)
H72 H 0.98210 0.11800 0.31280
C70 C 0.9471(9) 0.4732(8) 0.6248(19)
H73 H 0.92810 0.50630 0.63950
H74 H 0.97730 0.47990 0.57390
H75 H 0.96040 0.45870 0.69630
C71 C 0.9096(4) 0.4347(4) 0.5709(10)
C72 C 0.8601(4) 0.4450(3) 0.5276(7)
H76 H 0.84310 0.47770 0.54260
C73 C 0.8354(3) 0.4086(3) 0.4634(6)
H77 H 0.80110 0.41550 0.43200
C74 C 0.8608(3) 0.3609(3) 0.4438(7)
H78 H 0.84350 0.33500 0.39900
C75 C 0.9107(3) 0.3505(3) 0.4879(7)
H79 H 0.92780 0.31770 0.47530
C76 C 0.9341(4) 0.3879(4) 0.5489(9)
H80 H 0.96910 0.38190 0.57800
C77 C 0.6161(6) 0.4582(6) 0.5745(14)
H81 H 0.63770 0.47330 0.63580
H82 H 0.61060 0.42060 0.58860
H83 H 0.58140 0.47610 0.57150
C78 C 0.6441(4) 0.4653(3) 0.4666(9)
C79 C 0.6955(3) 0.4853(3) 0.4507(9)
H84 H 0.71540 0.49900 0.51250
C80 C 0.7169(3) 0.4847(3) 0.3442(7)
H85 H 0.75220 0.49750 0.33250
C81 C 0.6895(4) 0.4669(3) 0.2587(8)
H86 H 0.70410 0.46750 0.18450
C82 C 0.6377(4) 0.4467(3) 0.2781(9)
H87 H 0.61740 0.43350 0.21630
C83 C 0.6165(4) 0.4460(3) 0.3822(8)
H88 H 0.58190 0.43160 0.39460
C84 C 1.00000 0.00000 -0.1583(11)
H89? H 0.97750 -0.02880 -0.18590
H90? H 1.03670 -0.00480 -0.18590
H91 H 0.98590 0.03360 -0.18590
C85 C 1.00000 0.00000 -0.0322(9)
C86 C 1.0291(3) 0.0372(3) 0.0264(6)
H92 H 1.04930 0.06280 -0.01350
C87 C 1.0288(3) 0.0370(3) 0.1435(7)
H93 H 1.04860 0.06270 0.18430
C88 C 1.00000 0.00000 0.1999(10)
H94 H 1.00000 0.00000 0.28020
O1 O 0.61836(14) 0.00689(12) -0.0335(3)
O2 O 0.66611(14) 0.02542(13) -0.1942(3)
O3 O 0.68235(15) 0.37608(13) -0.1888(3)
O4 O 0.74479(15) 0.38488(14) -0.0491(4)
P1 P 0.63662(5) 0.13623(5) 0.15263(12)
P2 P 0.72858(5) 0.16164(4) -0.06245(13)
P3 P 0.61646(4) 0.24359(4) -0.04759(12)
P4 P 0.71474(5) 0.26325(5) 0.15902(11)
Ni1 Ni 0.67472(2) 0.20133(2) 0.05868(5)
H91A H 1.01410 -0.03360 -0.18590
C86A C 0.9709(3) -0.0372(3) 0.0264(6)
H92A H 0.95070 -0.06280 -0.01350
C87A C 0.9712(3) -0.0370(3) 0.1435(7)
H93A H 0.95140 -0.06270 0.18430
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
C1 H1 0.989 1_555 1_555
H2 C1 0.990 1_555 1_555
C2 C1 1.530 1_555 1_555
H3 C2 0.999 1_555 1_555
C3 C2 1.508 1_555 1_555
H4 C3 1.000 1_555 1_555
C4 C3 1.511 1_555 1_555
H5 C4 0.990 1_555 1_555
H6 C4 0.989 1_555 1_555
C5 C6 1.512 1_555 1_555
C6 H7 0.980 1_555 1_555
H8 C6 0.979 1_555 1_555
H9 C6 0.979 1_555 1_555
C7 C5 1.503 1_555 1_555
H10 C7 0.980 1_555 1_555
H11 C7 0.980 1_555 1_555
H12 C7 0.981 1_555 1_555
C8 H13 0.990 1_555 1_555
H14 C8 0.991 1_555 1_555
C9 C8 1.502 1_555 1_555
H15 C9 1.000 1_555 1_555
C10 C9 1.548 1_555 1_555
H16 C10 0.999 1_555 1_555
C11 C10 1.525 1_555 1_555
H17 C11 0.991 1_555 1_555
H18 C11 0.990 1_555 1_555
C12 C13 1.501 1_555 1_555
C13 H19 0.980 1_555 1_555
H20 C13 0.981 1_555 1_555
H21 C13 0.979 1_555 1_555
C14 C12 1.494 1_555 1_555
H22 C14 0.980 1_555 1_555
H23 C14 0.980 1_555 1_555
H24 C14 0.981 1_555 1_555
C15 C16 1.398 1_555 1_555
C16 H25 0.950 1_555 1_555
C17 C16 1.406 1_555 1_555
H26 C17 0.951 1_555 1_555
C18 C17 1.383 1_555 1_555
H27 C18 0.950 1_555 1_555
C19 C18 1.370 1_555 1_555
H28 C19 0.951 1_555 1_555
C20 C15 1.383 1_555 1_555
H29 C20 0.950 1_555 1_555
C21 C22 1.384 1_555 1_555
C22 H30 0.950 1_555 1_555
C23 C22 1.379 1_555 1_555
H31 C23 0.950 1_555 1_555
C24 C23 1.383 1_555 1_555
H32 C24 0.950 1_555 1_555
C25 C24 1.359 1_555 1_555
H33 C25 0.952 1_555 1_555
C26 H34 0.952 1_555 1_555
C27 C21 1.416 1_555 1_555
H35 C27 0.950 1_555 1_555
C28 C29 1.406 1_555 1_555
C29 H36 0.950 1_555 1_555
C30 C29 1.401 1_555 1_555
H37 C30 0.951 1_555 1_555
C31 C30 1.362 1_555 1_555
H38 C31 0.952 1_555 1_555
C32 C31 1.387 1_555 1_555
H39 C32 0.950 1_555 1_555
C33 C28 1.376 1_555 1_555
H40 C33 0.950 1_555 1_555
C34 C35 1.394 1_555 1_555
C35 H41 0.950 1_555 1_555
C36 C35 1.396 1_555 1_555
H42 C36 0.950 1_555 1_555
C37 C36 1.347 1_555 1_555
H43 C37 0.949 1_555 1_555
C38 C37 1.385 1_555 1_555
H44 C38 0.950 1_555 1_555
C39 C34 1.383 1_555 1_555
H45 C39 0.949 1_555 1_555
C40 C41 1.407 1_555 1_555
C41 H46 0.950 1_555 1_555
C42 C41 1.386 1_555 1_555
H47 C42 0.951 1_555 1_555
C43 C42 1.372 1_555 1_555
H48 C43 0.950 1_555 1_555
C44 C43 1.368 1_555 1_555
H49 C44 0.950 1_555 1_555
C45 C40 1.393 1_555 1_555
H50 C45 0.949 1_555 1_555
C46 C47 1.373 1_555 1_555
C47 H51 0.949 1_555 1_555
C48 C47 1.384 1_555 1_555
H52 C48 0.949 1_555 1_555
C49 C48 1.338 1_555 1_555
H53 C49 0.950 1_555 1_555
C50 C49 1.371 1_555 1_555
H54 C50 0.949 1_555 1_555
C51 C46 1.346 1_555 1_555
H55 C51 0.950 1_555 1_555
C52 C53 1.386 1_555 1_555
C53 H56 0.948 1_555 1_555
C54 C53 1.420 1_555 1_555
H57 C54 0.950 1_555 1_555
C55 C54 1.363 1_555 1_555
H58 C55 0.951 1_555 1_555
C56 C55 1.368 1_555 1_555
H59 C56 0.950 1_555 1_555
C57 C52 1.403 1_555 1_555
H60 C57 0.951 1_555 1_555
C58 C59 1.379 1_555 1_555
C59 H61 0.951 1_555 1_555
C60 C59 1.405 1_555 1_555
H62 C60 0.950 1_555 1_555
C61 C60 1.373 1_555 1_555
H63 C61 0.950 1_555 1_555
C62 C61 1.355 1_555 1_555
H64 C62 0.950 1_555 1_555
C63 C58 1.396 1_555 1_555
H65 C63 0.949 1_555 1_555
C64 H66 0.980 1_555 1_555
H67 C64 0.982 1_555 1_555
H68 C64 0.980 1_555 1_555
C65 C26 1.398 1_555 1_555
C66 C65 1.370 1_555 1_555
H69 C66 0.950 1_555 1_555
C67 C66 1.411 1_555 1_555
H70 C67 0.950 1_555 1_555
C68 C67 1.360 1_555 1_555
H71 C68 0.948 1_555 1_555
C69 C26 1.454 1_555 1_555
H72 C69 0.950 1_555 1_555
C70 H73 0.982 1_555 1_555
H74 C70 0.980 1_555 1_555
H75 C70 0.980 1_555 1_555
C71 C70 1.497 1_555 1_555
C72 C71 1.364 1_555 1_555
H76 C72 0.950 1_555 1_555
C73 C72 1.347 1_555 1_555
H77 C73 0.950 1_555 1_555
C74 C73 1.388 1_555 1_555
H78 C74 0.949 1_555 1_555
C75 C74 1.377 1_555 1_555
H79 C75 0.949 1_555 1_555
C76 C71 1.363 1_555 1_555
H80 C76 0.952 1_555 1_555
C77 H81 0.982 1_555 1_555
H82 C77 0.980 1_555 1_555
H83 C77 0.980 1_555 1_555
C78 C77 1.466 1_555 1_555
C79 C78 1.394 1_555 1_555
H84 C79 0.950 1_555 1_555
C80 C79 1.368 1_555 1_555
H85 C80 0.950 1_555 1_555
C81 C80 1.302 1_555 1_555
H86 C81 0.950 1_555 1_555
C82 C81 1.411 1_555 1_555
H87 C82 0.951 1_555 1_555
C83 C78 1.308 1_555 1_555
H88 C83 0.950 1_555 1_555
C84 H91 0.980 1_555 1_555
C85 C84 1.491 1_555 1_555
C86 C85 1.380 1_555 1_555
H92 C86 0.949 1_555 1_555
C87 C86 1.384 1_555 1_555
H93 C87 0.951 1_555 1_555
C88 C87 1.359 1_555 1_555
H94 C88 0.949 1_555 1_555
O1 C2 1.447 1_555 1_555
O2 C3 1.449 1_555 1_555
O3 C9 1.437 1_555 1_555
O4 C10 1.434 1_555 1_555
P1 C1 1.846 1_555 1_555
P2 C4 1.850 1_555 1_555
P3 C8 1.857 1_555 1_555
P4 C11 1.870 1_555 1_555
Ni1 P1 2.209 1_555 1_555
H91A C84 0.980 1_555 1_555
C86A C85 1.380 1_555 1_555
H92A C86A 0.949 1_555 1_555
C87A C88 1.359 1_555 1_555
H93A C87A 0.951 1_555 1_555
C5 O1 1.417 1_555 1_555
C5 O2 1.448 1_555 1_555
C12 O3 1.430 1_555 1_555
C12 O4 1.409 1_555 1_555
C15 P4 1.853 1_555 1_555
C19 C20 1.403 1_555 1_555
C21 P4 1.844 1_555 1_555
C25 C27 1.385 1_555 1_555
C28 P3 1.844 1_555 1_555
C32 C33 1.391 1_555 1_555
C34 P2 1.847 1_555 1_555
C38 C39 1.393 1_555 1_555
C40 P2 1.848 1_555 1_555
C44 C45 1.380 1_555 1_555
C46 P1 1.848 1_555 1_555
C50 C51 1.395 1_555 1_555
C52 P1 1.856 1_555 1_555
C56 C57 1.396 1_555 1_555
C58 P3 1.850 1_555 1_555
C62 C63 1.386 1_555 1_555
C64 C65 1.477 1_555 1_555
C68 C69 1.262 1_555 1_555
C75 C76 1.329 1_555 1_555
C82 C83 1.340 1_555 1_555
P2 Ni1 2.209 1_555 1_555
P3 Ni1 2.202 1_555 1_555
P4 Ni1 2.210 1_555 1_555
C86A C87A 1.384 1_555 1_555
#END

data_CSD_CIF_CIGTAO
_audit_creation_date 2007-10-09
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD CIGTAO
_database_code_depnum_ccdc_archive 'CCDC 633009'
_chemical_formula_sum 'C46.53 H69.32 N12 Ni6 O30.13 S4'
_chemical_formula_moiety
;
C44 H56 N12 Ni6 O26 S4,2.53(C1 H4 O1),1.6(H2 O1)
;
_journal_coden_Cambridge 1290
_journal_year 2007
_journal_page_first 2761
_journal_name_full 'Eur.J.Inorg.Chem. '
loop_
_publ_author_name
"C.Papatriantafyllopoulou"
"G.Aromi"
"A.J.Tasiopoulos"
"V.Nastopoulos"
"C.P.Raptopoulou"
"S.J.Teat"
"A.Escuer"
"S.P.Perlepes"
_chemical_name_systematic
;
tris(μ₃-Methyl 2-pyridyl ketone 
oximato-N,N',O,O)-(μ₃-hydroxo)-tris(μ₃-sulfato-O,O,O')-(μ₃-sulfato-O,
O',O'')-tris(methyl 2-pyridyl ketone 
oxime-N,N')-aqua-bis(methanol)-hexa-nickel(ii) methanol solvate hydrate
;
_cell_volume   6811.785
_exptl_crystal_colour 'green'
_exptl_crystal_density_diffrn 1.714
_exptl_special_details
;
magnetic properties

;
_exptl_crystal_description 'prism'
_diffrn_ambient_temperature 100
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.0461
_refine_ls_wR_factor_gt 0.0461
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 21/n'
_symmetry_Int_Tables_number 14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2-x,1/2+y,1/2-z
3 -x,-y,-z
4 -1/2+x,-1/2-y,-1/2+z
_cell_length_a 12.6386(8)
_cell_length_b 41.824(2)
_cell_length_c 13.2228(8)
_cell_angle_alpha 90
_cell_angle_beta 102.949(5)
_cell_angle_gamma 90
_cell_formula_units_Z 4
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
N 0.68
Ni 1.38
O 0.68
S 1.02
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Ni1 Ni 0.48973(5) 0.091499(15) 0.39828(4)
Ni2 Ni 0.55674(5) 0.155867(15) 0.54338(5)
Ni3 Ni 0.36206(5) 0.108045(15) 0.58338(4)
Ni4 Ni 0.15754(5) 0.089068(16) 0.40045(4)
Ni5 Ni 0.38212(5) 0.208815(16) 0.57755(5)
Ni6 Ni 0.51140(5) 0.142417(16) 0.22106(5)
N1 N 0.5272(3) 0.04986(10) 0.3330(3)
C1 C 0.6061(4) 0.04450(13) 0.2842(4)
H1 H 0.65130 0.06150 0.27650
C2 C 0.6250(4) 0.01542(14) 0.2444(4)
H2 H 0.68090 0.01270 0.20990
C3 C 0.5582(4) -0.00997(14) 0.2569(4)
H3 H 0.56830 -0.03000 0.23010
C4 C 0.4771(4) -0.00521(13) 0.3093(4)
H4 H 0.43250 -0.02200 0.31940
C5 C 0.4628(4) 0.02488(12) 0.3467(3)
C6 C 0.3802(4) 0.03215(13) 0.4072(3)
C7 C 0.3132(4) 0.00579(12) 0.4372(4)
H5 H 0.27390 0.01370 0.48620
H6 H 0.35990 -0.01140 0.46810
H7 H 0.26290 -0.00190 0.37660
N2 N 0.3744(3) 0.06139(10) 0.4312(3)
O1 O 0.2989(2) 0.07007(8) 0.4880(2)
N3 N 0.7011(3) 0.17977(10) 0.5928(3)
C8 C 0.7320(4) 0.19785(13) 0.6749(4)
H8 H 0.68090 0.20290 0.71310
C9 C 0.8357(5) 0.20992(16) 0.7085(5)
H9 H 0.85370 0.22290 0.76700
C10 C 0.9101(4) 0.20222(15) 0.6532(5)
H10 H 0.98080 0.20990 0.67380
C11 C 0.8817(4) 0.18302(14) 0.5663(4)
H11 H 0.93240 0.17760 0.52800
C12 C 0.7758(4) 0.17203(12) 0.5377(4)
C13 C 0.7394(4) 0.15036(12) 0.4475(4)
C14 C 0.8154(4) 0.13933(13) 0.3852(4)
H12 H 0.78050 0.12350 0.33640
H13 H 0.87840 0.13020 0.43020
H14 H 0.83680 0.15710 0.34850
N4 N 0.6389(3) 0.14231(10) 0.4335(3)
O2 O 0.6005(2) 0.12133(8) 0.3532(2)
N5 N 0.3050(3) 0.09617(10) 0.7124(3)
C15 C 0.2489(4) 0.07068(13) 0.7269(4)
H15 H 0.22890 0.05610 0.67290
C16 C 0.2184(4) 0.06471(14) 0.8198(4)
H16 H 0.18010 0.04630 0.82840
C17 C 0.2461(4) 0.08651(15) 0.8985(4)
H17 H 0.22470 0.08350 0.96070
C18 C 0.3062(4) 0.11316(14) 0.8842(4)
H18 H 0.32590 0.12820 0.93690
C19 C 0.3364(4) 0.11720(13) 0.7916(4)
C20 C 0.4033(4) 0.14479(12) 0.7714(4)
C21 C 0.4539(4) 0.16712(13) 0.8551(4)
H19 H 0.50920 0.17930 0.83330
H20 H 0.48590 0.15520 0.91640
H21 H 0.39960 0.18130 0.86990
N6 N 0.4148(3) 0.14633(10) 0.6777(3)
O3 O 0.4744(2) 0.17173(8) 0.6525(2)
N7 N 0.0529(3) 0.07213(10) 0.4875(3)
C22 C 0.0231(4) 0.08787(14) 0.5660(4)
H22 H 0.06810 0.10400 0.60010
C23 C -0.0711(4) 0.08102(14) 0.5977(5)
H23 H -0.08780 0.09170 0.65380
C24 C -0.1401(5) 0.05812(15) 0.5450(5)
H24 H -0.20610 0.05400 0.56240
C25 C -0.1102(4) 0.04131(15) 0.4662(4)
H25 H -0.15450 0.02510 0.43200
C26 C -0.0137(4) 0.04876(13) 0.4383(4)
C27 C 0.0211(4) 0.03345(13) 0.3516(4)
C28 C -0.0313(4) 0.00410(14) 0.2999(4)
H26 H -0.06410 -0.00760 0.34740
H27 H 0.02240 -0.00900 0.27910
H28 H -0.08600 0.01000 0.23990
N8 N 0.0978(3) 0.04835(10) 0.3204(3)
O4 O 0.1278(3) 0.03424(9) 0.2377(3)
H29 H 0.184(5) 0.0463(16) 0.220(5)
N9 N 0.4903(4) 0.24401(11) 0.6389(4)
C29 C 0.5678(5) 0.25634(16) 0.5990(6)
H30 H 0.58410 0.24660 0.54110
C30 C 0.6258(5) 0.28308(17) 0.6398(7)
H31 H 0.67990 0.29090 0.60910
C31 C 0.6052(6) 0.29791(17) 0.7231(7)
H32 H 0.64450 0.31580 0.75130
C32 C 0.5233(6) 0.28560(16) 0.7656(5)
H33 H 0.50670 0.29520 0.82350
C33 C 0.4662(5) 0.25893(15) 0.7219(5)
C34 C 0.3749(5) 0.24513(15) 0.7609(4)
C35 C 0.3476(6) 0.25692(17) 0.8581(4)
H34 H 0.32830 0.27910 0.85050
H35 H 0.40940 0.25440 0.91480
H36 H 0.28760 0.24490 0.87160
N10 N 0.3221(4) 0.22297(11) 0.7027(3)
O5 O 0.2365(3) 0.2103(1) 0.7371(3)
H37 H 0.199(6) 0.1913(19) 0.687(6)
N11 N 0.5621(3) 0.11229(11) 0.1181(3)
C36 C 0.5135(4) 0.08546(15) 0.0781(4)
H38 H 0.45890 0.07700 0.10690
C37 C 0.5407(5) 0.06957(15) -0.0046(4)
H39 H 0.50570 0.05070 -0.02960
C38 C 0.6200(5) 0.08217(18) -0.0492(5)
H40 H 0.63810 0.07240 -0.10620
C39 C 0.6720(5) 0.10978(17) -0.0071(5)
H41 H 0.72800 0.11830 -0.03370
C40 C 0.6405(4) 0.12467(15) 0.0749(4)
C41 C 0.6868(4) 0.15524(15) 0.1202(4)
C42 C 0.7836(5) 0.16962(15) 0.0879(5)
H42 H 0.80570 0.18870 0.12750
H43 H 0.76430 0.17480 0.01540
H44 H 0.84220 0.15450 0.10040
N12 N 0.6370(3) 0.16791(11) 0.1840(3)
O6 O 0.6791(3) 0.19650(11) 0.2241(3)
H45 H 0.636(5) 0.2029(15) 0.259(5)
S1 S 0.60478(9) 0.08711(3) 0.63369(9)
O7 O 0.6049(2) 0.07723(8) 0.5264(2)
O8 O 0.4963(2) 0.08174(8) 0.6538(2)
O9 O 0.6323(2) 0.12146(8) 0.6464(2)
O10 O 0.6853(2) 0.06848(8) 0.7063(2)
S2 S 0.28233(10) 0.10424(4) 0.21161(9)
O11 O 0.2624(3) 0.07141(9) 0.1759(2)
O12 O 0.2323(2) 0.11107(8) 0.2989(2)
O13 O 0.2424(3) 0.12679(9) 0.1274(2)
O14 O 0.4021(2) 0.10858(8) 0.2490(2)
S3 S 0.17284(10) 0.15944(3) 0.51683(9)
O15 O 0.1552(3) 0.16328(8) 0.6219(2)
O16 O 0.0730(2) 0.16477(8) 0.4392(2)
O17 O 0.2089(2) 0.12581(8) 0.5058(2)
O18 O 0.2583(2) 0.18102(8) 0.4997(2)
S4 S 0.46105(12) 0.20420(4) 0.35822(10)
O19 O 0.5611(3) 0.21865(9) 0.3443(3)
O20 O 0.3694(3) 0.22581(9) 0.3267(3)
O21 O 0.4742(2) 0.19707(8) 0.4709(2)
O22 O 0.4404(3) 0.17409(8) 0.3020(2)
O23 O 0.4350(3) 0.12662(9) 0.4766(3)
H46 H 0.394(4) 0.1371(13) 0.446(4)
O24 O 0.0210(3) 0.11341(9) 0.3189(3)
H47 H 0.007(4) 0.1152(12) 0.2431(16)
H48 H 0.020(7) 0.1333(12) 0.360(5)
O25 O 0.2985(3) 0.24616(10) 0.4867(4)
H49 H 0.305(6) 0.246(2) 0.433(6)
C43 C 0.1850(5) 0.25150(15) 0.4828(5)
H50 H 0.15690 0.26700 0.42990
H51 H 0.17650 0.25930 0.54870
H52 H 0.14600 0.23180 0.46700
O26 O 0.4034(3) 0.16165(10) 0.0927(3)
H53 H 0.345(4) 0.1540(13) 0.099(4)
C44 C 0.3935(6) 0.1986(2) 0.0825(5)
H54 H 0.37330 0.20720 0.14280
H55 H 0.33900 0.20390 0.02180
H56 H 0.46190 0.20740 0.07660
O27 O 0.9188(5) 0.06230(19) 0.0020(5)
H57 H 0.899(7) 0.083(2) -0.056(8)
C45 C 1.0012(8) 0.0438(3) -0.0207(9)
H58 H 1.06220 0.05710 -0.02370
H59 H 0.97580 0.03340 -0.08650
H60 H 1.02280 0.02790 0.03240
O28 O -0.2123(5) 0.01263(16) 0.0574(4)
H61 H -0.187(6) 0.0364(13) 0.081(6)
C46 C -0.2736(7) -0.0016(2) -0.0354(6)
H62 H -0.34600 -0.00580 -0.02780
H63 H -0.23980 -0.02120 -0.04840
H64 H -0.27610 0.01280 -0.09260
O29 O 0.0766(14) 0.1652(4) 0.8760(14)
C47 C 0.0339(19) 0.1450(6) 0.7857(16)
H65 H 0.01950 0.15790 0.72410
H66 H -0.03220 0.13500 0.79360
H67 H 0.08630 0.12890 0.78020
O30 O 0.8471(5) 0.0985(2) 0.8341(4)
H68 H 0.779(7) 0.090(2) 0.773(6)
C48 C 0.8453(8) 0.1318(2) 0.8172(5)
H69 H 0.89700 0.14200 0.87200
H70 H 0.77400 0.13990 0.81620
H71 H 0.86350 0.13620 0.75190
O31 O 0.0132(4) 0.12017(15) 0.1124(4)
H72 H 0.096(5) 0.1193(17) 0.109(5)
H73 H 0.003(6) 0.0997(16) 0.068(6)
O32 O -0.1697(13) 0.0713(5) 0.1896(17)
O33 O 0.1513(11) 0.2194(4) 0.9343(10)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Ni1 N1 2.046 1_555 1_555
Ni2 N3 2.054 1_555 1_555
Ni3 O1 2.073 1_555 1_555
Ni4 O1 2.058 1_555 1_555
Ni5 O3 2.057 1_555 1_555
Ni6 O2 2.054 1_555 1_555
N1 C1 1.323 1_555 1_555
C1 H1 0.932 1_555 1_555
C2 C1 1.367 1_555 1_555
H2 C2 0.930 1_555 1_555
C3 C2 1.389 1_555 1_555
H3 C3 0.929 1_555 1_555
C4 C3 1.374 1_555 1_555
H4 C4 0.929 1_555 1_555
C5 N1 1.361 1_555 1_555
C6 C5 1.482 1_555 1_555
C7 C6 1.497 1_555 1_555
H5 C7 0.959 1_555 1_555
H6 C7 0.961 1_555 1_555
H7 C7 0.960 1_555 1_555
N2 Ni1 2.046 1_555 1_555
O1 N2 1.388 1_555 1_555
N3 C8 1.309 1_555 1_555
C8 H8 0.929 1_555 1_555
C9 C8 1.382 1_555 1_555
H9 C9 0.931 1_555 1_555
C10 C9 1.353 1_555 1_555
H10 C10 0.931 1_555 1_555
C11 C10 1.382 1_555 1_555
H11 C11 0.929 1_555 1_555
C12 N3 1.355 1_555 1_555
C13 C12 1.487 1_555 1_555
C14 C13 1.473 1_555 1_555
H12 C14 0.960 1_555 1_555
H13 C14 0.960 1_555 1_555
H14 C14 0.959 1_555 1_555
N4 Ni2 2.046 1_555 1_555
O2 Ni1 2.061 1_555 1_555
N5 Ni3 2.056 1_555 1_555
C15 N5 1.318 1_555 1_555
H15 C15 0.930 1_555 1_555
C16 C15 1.390 1_555 1_555
H16 C16 0.930 1_555 1_555
C17 C16 1.369 1_555 1_555
H17 C17 0.930 1_555 1_555
C18 C17 1.385 1_555 1_555
H18 C18 0.930 1_555 1_555
C19 N5 1.357 1_555 1_555
C20 C19 1.490 1_555 1_555
C21 C20 1.479 1_555 1_555
H19 C21 0.960 1_555 1_555
H20 C21 0.960 1_555 1_555
H21 C21 0.960 1_555 1_555
N6 Ni3 2.047 1_555 1_555
O3 Ni2 2.068 1_555 1_555
N7 Ni4 2.063 1_555 1_555
C22 N7 1.352 1_555 1_555
H22 C22 0.931 1_555 1_555
C23 C22 1.378 1_555 1_555
H23 C23 0.930 1_555 1_555
C24 C23 1.375 1_555 1_555
H24 C24 0.930 1_555 1_555
C25 C24 1.378 1_555 1_555
H25 C25 0.930 1_555 1_555
C26 N7 1.357 1_555 1_555
C27 C26 1.464 1_555 1_555
C28 C27 1.487 1_555 1_555
H26 C28 0.960 1_555 1_555
H27 C28 0.959 1_555 1_555
H28 C28 0.960 1_555 1_555
N8 Ni4 2.057 1_555 1_555
O4 N8 1.369 1_555 1_555
H29 O4 0.942 1_555 1_555
N9 Ni5 2.049 1_555 1_555
C29 N9 1.317 1_555 1_555
H30 C29 0.930 1_555 1_555
C30 C29 1.379 1_555 1_555
H31 C30 0.929 1_555 1_555
C31 C30 1.339 1_555 1_555
H32 C31 0.929 1_555 1_555
C32 C31 1.383 1_555 1_555
H33 C32 0.929 1_555 1_555
C33 N9 1.355 1_555 1_555
C34 C33 1.482 1_555 1_555
C35 C34 1.488 1_555 1_555
H34 C35 0.959 1_555 1_555
H35 C35 0.960 1_555 1_555
H36 C35 0.959 1_555 1_555
N10 Ni5 2.056 1_555 1_555
O5 N10 1.371 1_555 1_555
H37 O5 1.074 1_555 1_555
N11 Ni6 2.060 1_555 1_555
C36 N11 1.331 1_555 1_555
H38 C36 0.930 1_555 1_555
C37 C36 1.387 1_555 1_555
H39 C37 0.929 1_555 1_555
C38 C37 1.377 1_555 1_555
H40 C38 0.930 1_555 1_555
C39 C38 1.383 1_555 1_555
H41 C39 0.929 1_555 1_555
C40 N11 1.353 1_555 1_555
C41 C40 1.476 1_555 1_555
C42 C41 1.508 1_555 1_555
H42 C42 0.961 1_555 1_555
H43 C42 0.960 1_555 1_555
H44 C42 0.960 1_555 1_555
N12 Ni6 2.060 1_555 1_555
O6 N12 1.367 1_555 1_555
H45 O6 0.833 1_555 1_555
S1 O7 1.478 1_555 1_555
O7 Ni1 2.059 1_555 1_555
O8 Ni3 2.061 1_555 1_555
O9 Ni2 2.063 1_555 1_555
O10 S1 1.458 1_555 1_555
S2 O11 1.455 1_555 1_555
O12 Ni4 2.028 1_555 1_555
O13 S2 1.460 1_555 1_555
O14 Ni1 2.157 1_555 1_555
S3 O15 1.464 1_555 1_555
O16 S3 1.454 1_555 1_555
O17 Ni3 2.112 1_555 1_555
O18 Ni5 2.034 1_555 1_555
S4 O19 1.450 1_555 1_555
O20 S4 1.455 1_555 1_555
O21 Ni2 2.128 1_555 1_555
O22 Ni6 2.034 1_555 1_555
O23 Ni1 2.007 1_555 1_555
H46 O23 0.728 1_555 1_555
O24 Ni4 2.084 1_555 1_555
H47 O24 0.981 1_555 1_555
H48 O24 0.995 1_555 1_555
O25 Ni5 2.105 1_555 1_555
H49 O25 0.733 1_555 1_555
C43 O25 1.441 1_555 1_555
H50 C43 0.961 1_555 1_555
H51 C43 0.959 1_555 1_555
H52 C43 0.959 1_555 1_555
O26 Ni6 2.086 1_555 1_555
H53 O26 0.826 1_555 1_555
C44 O26 1.554 1_555 1_555
H54 C44 0.960 1_555 1_555
H55 C44 0.959 1_555 1_555
H56 C44 0.959 1_555 1_555
O27 H57 1.146 1_555 1_555
C45 O27 1.383 1_555 1_555
H58 C45 0.959 1_555 1_555
H59 C45 0.961 1_555 1_555
H60 C45 0.961 1_555 1_555
O28 H61 1.069 1_555 1_555
C46 O28 1.426 1_555 1_555
H62 C46 0.959 1_555 1_555
H63 C46 0.958 1_555 1_555
H64 C46 0.962 1_555 1_555
O29 C47 1.464 1_555 1_555
C47 H65 0.960 1_555 1_555
H66 C47 0.961 1_555 1_555
H67 C47 0.959 1_555 1_555
O30 H68 1.099 1_555 1_555
C48 O30 1.410 1_555 1_555
H69 C48 0.960 1_555 1_555
H70 C48 0.960 1_555 1_555
H71 C48 0.960 1_555 1_555
O31 H72 1.058 1_555 1_555
H73 O31 1.030 1_555 1_555
Ni2 O23 2.009 1_555 1_555
Ni3 O23 2.008 1_555 1_555
Ni4 O17 2.078 1_555 1_555
Ni5 O21 2.078 1_555 1_555
Ni6 O14 2.068 1_555 1_555
C4 C5 1.379 1_555 1_555
C6 N2 1.270 1_555 1_555
C11 C12 1.385 1_555 1_555
C13 N4 1.287 1_555 1_555
N4 O2 1.379 1_555 1_555
C18 C19 1.372 1_555 1_555
C20 N6 1.281 1_555 1_555
N6 O3 1.385 1_555 1_555
C25 C26 1.386 1_555 1_555
C27 N8 1.295 1_555 1_555
C32 C33 1.383 1_555 1_555
C34 N10 1.291 1_555 1_555
C39 C40 1.384 1_555 1_555
C41 N12 1.275 1_555 1_555
S1 O8 1.471 1_555 1_555
S1 O9 1.479 1_555 1_555
S2 O12 1.463 1_555 1_555
S2 O14 1.494 1_555 1_555
S3 O17 1.496 1_555 1_555
S3 O18 1.464 1_555 1_555
S4 O21 1.492 1_555 1_555
S4 O22 1.456 1_555 1_555
#END

data_CSD_CIF_CINMAC08
_audit_creation_date 2014-07-11
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD CINMAC08
_database_code_depnum_ccdc_archive 'CCDC 845886'
_chemical_formula_sum 'C9 H8 O2'
_chemical_formula_moiety
;
C9 H8 O2
;
_journal_coden_Cambridge 1078
_journal_year 2011
_journal_name_full 'CSD Communication(Private Communication) '
loop_
_publ_author_name
"H.Fahlquist"
_chemical_name_systematic
;
(E)-cinnamic acid
;
_chemical_name_common
;
(E)-3-phenylacrylic acid; (E)-3-phenylprop-2-enoic acid
;
_cell_volume    781.018
_exptl_crystal_colour 'yellow'
_exptl_crystal_density_diffrn 1.26
_exptl_crystal_preparation 'Crystallised from cinnamaldehyde'
_diffrn_ambient_temperature 293
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.0393
_refine_ls_wR_factor_gt 0.0393
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 21/n'
_symmetry_Int_Tables_number 14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2-x,1/2+y,1/2-z
3 -x,-y,-z
4 -1/2+x,-1/2-y,-1/2+z
_cell_length_a 5.6514(5)
_cell_length_b 17.9829(18)
_cell_length_c 7.7400(6)
_cell_angle_alpha 90
_cell_angle_beta 96.833(9)
_cell_angle_gamma 90
_cell_formula_units_Z 4
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
O 0.68
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C 0.1489(3) 0.03889(11) -0.2819(2)
C2 C 0.2646(3) 0.06568(10) -0.1151(2)
C3 C 0.4702(4) 0.10146(10) -0.0982(3)
C4 C 0.5984(3) 0.13138(9) 0.0625(2)
C5 C 0.8048(3) 0.17284(11) 0.0548(3)
C6 C 0.9270(4) 0.20202(12) 0.2042(3)
C7 C 0.8493(4) 0.19011(12) 0.3624(3)
C8 C 0.6460(4) 0.14965(13) 0.3718(3)
C9 C 0.5213(4) 0.12040(11) 0.2232(2)
O1 O 0.2552(3) 0.04830(8) -0.41713(17)
O2 O -0.0502(2) 0.00745(9) -0.28740(17)
H1 H 0.182(3) 0.0558(10) -0.016(3)
H2 H 0.548(3) 0.1096(9) -0.198(2)
H3 H 0.861(3) 0.180(1) -0.055(3)
H4 H 1.061(4) 0.2286(13) 0.195(3)
H5 H 0.936(4) 0.2116(13) 0.467(3)
H6 H 0.577(4) 0.1412(13) 0.485(3)
H7 H 0.379(4) 0.0927(12) 0.233(3)
H8 H 0.135(5) 0.0211(19) -0.562(5)
C4B C -0.5984(3) -0.13138(9) -1.0625(2)
C5B C -0.8048(3) -0.17284(11) -1.0548(3)
C6B C -0.9270(4) -0.20202(12) -1.2042(3)
C7B C -0.8493(4) -0.19011(12) -1.3624(3)
C8B C -0.6460(4) -0.14965(13) -1.3718(3)
C9B C -0.5213(4) -0.12040(11) -1.2232(2)
H4B H -1.061(4) -0.2286(13) -1.195(3)
H5B H -0.936(4) -0.2116(13) -1.467(3)
H6B H -0.577(4) -0.1412(13) -1.485(3)
H7B H -0.379(4) -0.0927(12) -1.233(3)
C1B C -0.1489(3) -0.03889(11) -0.7181(2)
C2B C -0.2646(3) -0.06568(10) -0.8849(2)
C3B C -0.4702(4) -0.10146(10) -0.9018(3)
O1B O -0.2552(3) -0.04830(8) -0.58287(17)
H1B H -0.182(3) -0.0558(10) -0.984(3)
H2B H -0.548(3) -0.1096(9) -0.802(2)
H8B H -0.135(5) -0.0211(19) -0.438(5)
H3B H -0.861(3) -0.180(1) -0.945(3)
O2B O 0.0502(2) -0.00745(9) -0.71260(17)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
C1 C2 1.458 1_555 1_555
C2 C3 1.321 1_555 1_555
C3 C4 1.465 1_555 1_555
C4 C5 1.392 1_555 1_555
C5 C6 1.378 1_555 1_555
C6 C7 1.366 1_555 1_555
C7 C8 1.369 1_555 1_555
C8 C9 1.380 1_555 1_555
C9 C4 1.380 1_555 1_555
O1 C1 1.279 1_555 1_555
O2 C1 1.255 1_555 1_555
H1 C2 0.961 1_555 1_555
H2 C3 0.945 1_555 1_555
H3 C5 0.951 1_555 1_555
H4 C6 0.905 1_555 1_555
H5 C7 0.975 1_555 1_555
H6 C8 1.012 1_555 1_555
H7 C9 0.957 1_555 1_555
H8 O1 1.333 1_555 1_555
C4B C5B 1.392 1_555 1_555
C5B C6B 1.378 1_555 1_555
C6B C7B 1.366 1_555 1_555
C7B C8B 1.369 1_555 1_555
C8B C9B 1.380 1_555 1_555
C9B C4B 1.380 1_555 1_555
H4B C6B 0.905 1_555 1_555
H5B C7B 0.975 1_555 1_555
H6B C8B 1.012 1_555 1_555
H7B C9B 0.957 1_555 1_555
C1B C2B 1.458 1_555 1_555
C2B C3B 1.321 1_555 1_555
C3B C4B 1.465 1_555 1_555
O1B C1B 1.279 1_555 1_555
H1B C2B 0.961 1_555 1_555
H2B C3B 0.945 1_555 1_555
H8B O1B 1.333 1_555 1_555
H3B C5B 0.951 1_555 1_555
O2B C1B 1.255 1_555 1_555
#END

data_CSD_CIF_CISDOY
_audit_creation_date 2008-04-21
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD CISDOY
_database_code_depnum_ccdc_archive 'CCDC 610590'
_chemical_formula_sum 'C66 H60 Au2 Cl4 F12 Mo8 O18 P10'
_chemical_formula_moiety
;
C56 H40 Au2 Mo8 O16 P8 2+,2(F6 P1 1-),2(C1 H2 Cl2),2(C4 H8 O1)
;
_journal_coden_Cambridge 1220
_journal_volume 14
_journal_year 2008
_journal_page_first 282
_journal_name_full 'Chem.-Eur.J. '
loop_
_publ_author_name
"M.Scheer"
"L.J.Gregoriades"
"M.Zabel"
"Junfeng Bai"
"I.Krossing"
"G.Brunklaus"
"H.Eckert"
_chemical_name_systematic
;
bis(μ₄-Diphosphido)-bis(μ₃-diphosphido)-hexadecacarbonyl-octakis(η⁵-c
yclopentadienyl)-di-gold-octa-molybdenum bis(hexafluorophosphate) 
dichloromethane tetrahydrofuran solvate
;
_cell_volume   2271.764
_exptl_crystal_colour 'ruby red'
_exptl_crystal_density_diffrn 2.178
_exptl_special_details
;
air- and light-sensitive

;
_exptl_crystal_description 'plate'
_diffrn_ambient_temperature 173
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.0455
_refine_ls_wR_factor_gt 0.0455
_symmetry_cell_setting triclinic
_symmetry_space_group_name_H-M 'P -1'
_symmetry_Int_Tables_number 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,-z
_cell_length_a 13.1555(13)
_cell_length_b 13.9295(13)
_cell_length_c 15.2154(14)
_cell_angle_alpha 78.515(11)
_cell_angle_beta 64.623(10)
_cell_angle_gamma 64.412(11)
_cell_formula_units_Z 1
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
Au 1.50
Cl 0.99
F 0.64
Mo 1.47
O 0.68
P 1.05
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Au1 Au 0.70973(3) 0.38905(3) -0.07091(3)
Mo1 Mo 0.54625(7) 0.45169(6) 0.25352(5)
Mo2 Mo 0.45046(7) 0.30722(5) 0.21564(6)
Mo3 Mo 1.08075(7) 0.27423(6) -0.11595(6)
Mo4 Mo 1.05153(7) 0.23747(6) -0.29300(6)
P1 P 0.5818(2) 0.39021(17) 0.09432(17)
P2 P 0.5924(2) 0.49762(17) -0.16868(16)
P3 P 0.9184(2) 0.38913(17) -0.18287(18)
P4 P 0.9143(2) 0.23632(17) -0.11483(18)
O1 O 0.646(1) 0.6208(7) 0.1228(6)
O2 O 0.8109(7) 0.2719(7) 0.1828(6)
O3 O 0.3103(8) 0.3300(6) 0.0867(7)
O4 O 0.1945(6) 0.4399(6) 0.3716(5)
O5 O 1.1134(8) -0.0042(6) -0.2297(8)
O6 O 0.8228(7) 0.2456(7) -0.3163(6)
O7 O 1.1718(7) 0.4512(6) -0.2415(6)
O8 O 0.9012(8) 0.4446(7) 0.0460(6)
C1 C 0.556(1) 0.4058(9) 0.4050(7)
C2 C 0.4365(9) 0.4240(8) 0.4196(7)
C3 C 0.3762(11) 0.5304(8) 0.3967(8)
C4 C 0.4602(16) 0.5788(9) 0.3671(8)
C5 C 0.5712(13) 0.5038(11) 0.3735(8)
C6 C 0.6098(10) 0.5581(9) 0.1667(8)
C7 C 0.7150(9) 0.3370(9) 0.2080(7)
C8 C 0.4669(12) 0.1694(8) 0.3301(10)
C9 C 0.4381(13) 0.1453(9) 0.2586(13)
C10 C 0.5370(12) 0.1347(8) 0.1692(11)
C11 C 0.6282(11) 0.1514(7) 0.1845(10)
C12 C 0.5845(11) 0.1708(7) 0.2836(9)
C13 C 0.3629(9) 0.3256(7) 0.1307(8)
C14 C 0.2867(9) 0.3925(8) 0.3160(7)
C15 C 1.1355(10) 0.352(1) -0.4051(8)
C16 C 1.0858(11) 0.3120(11) -0.4470(9)
C17 C 1.1533(10) 0.2004(10) -0.4546(8)
C18 C 1.2429(10) 0.1740(11) -0.4174(9)
C19 C 1.2328(9) 0.2659(10) -0.3880(8)
C20 C 1.0898(9) 0.0868(9) -0.2522(8)
C21 C 0.9049(9) 0.2412(7) -0.3037(7)
C22 C 1.1542(10) 0.0963(7) -0.0641(9)
C23 C 1.1293(10) 0.1626(9) 0.0070(8)
C24 C 1.2082(10) 0.2182(9) -0.0338(9)
C25 C 1.2826(9) 0.1844(8) -0.1300(9)
C26 C 1.2521(9) 0.1109(7) -0.1507(8)
C27 C 1.1354(8) 0.3885(8) -0.1968(7)
C28 C 0.9659(10) 0.3825(8) -0.0135(8)
O9 O -0.022(3) 0.184(3) 0.349(3)
C29 C 0.053(3) 0.251(2) 0.262(2)
C30 C -0.103(2) 0.2837(19) 0.4090(19)
C31 C -0.0544(14) 0.3468(13) 0.4015(13)
C32 C 0.048(2) 0.3254(19) 0.3115(19)
P5 P 0.6052(3) 0.1152(2) 0.5722(2)
F1 F 0.5197(9) 0.2142(8) 0.5337(11)
F2 F 0.5321(14) 0.0546(8) 0.5742(14)
F3 F 0.5210(12) 0.1431(15) 0.6731(9)
F4 F 0.6828(8) 0.1755(7) 0.5649(12)
F5 F 0.7035(12) 0.0804(12) 0.4619(9)
F6 F 0.6972(8) 0.0122(7) 0.6003(8)
Cl1 Cl 0.6368(12) 0.1763(8) 0.9009(6)
Cl2 Cl 0.6289(18) -0.0161(8) 0.9008(12)
C33 C 0.651(3) 0.094(2) 0.832(2)
H1 H 0.61600 0.34000 0.41430
H2 H 0.40160 0.37210 0.44180
H3 H 0.29450 0.56350 0.40030
H4 H 0.44470 0.65080 0.34610
H5 H 0.64220 0.51630 0.35940
H6 H 0.41570 0.18220 0.39700
H7 H 0.36500 0.13780 0.26980
H8 H 0.54250 0.11910 0.10880
H9 H 0.70460 0.14960 0.13620
H10 H 1.10840 0.42440 -0.39070
H11 H 1.01940 0.35210 -0.46680
H12 H 1.14000 0.15210 -0.48040
H13 H 1.30070 0.10440 -0.41310
H14 H 1.28330 0.27060 -0.36070
H15 H 1.11440 0.05050 -0.05700
H16 H 1.06970 0.16920 0.07160
H17 H 1.21030 0.26900 -0.00190
H18 H 1.34440 0.20850 -0.17400
H19 H 1.28870 0.07610 -0.21090
H20 H 0.13820 0.20380 0.22490
H21 H 0.01160 0.28600 0.21550
H22 H -0.17440 0.32280 0.39050
H23 H -0.13450 0.26210 0.47830
H24 H -0.02820 0.33540 0.45620
H25 H -0.11300 0.42140 0.40250
H26 H 0.04270 0.39190 0.27210
H27 H 0.12440 0.29850 0.32370
H28 H 0.73320 0.07160 0.77910
H29 H 0.58950 0.12910 0.80190
Au1A Au 0.29027(3) 0.61095(3) 0.07091(3)
Mo1A Mo 0.45375(7) 0.54831(6) -0.25352(5)
Mo2A Mo 0.54954(7) 0.69278(5) -0.21564(6)
Mo3A Mo -0.08075(7) 0.72577(6) 0.11595(6)
Mo4A Mo -0.05153(7) 0.76253(6) 0.29300(6)
P1A P 0.4182(2) 0.60979(17) -0.09432(17)
P2A P 0.4076(2) 0.50238(17) 0.16868(16)
P3A P 0.0816(2) 0.61087(17) 0.18287(18)
P4A P 0.0857(2) 0.76368(17) 0.11483(18)
O1A O 0.354(1) 0.3792(7) -0.1228(6)
O2A O 0.1891(7) 0.7281(7) -0.1828(6)
O3A O 0.6897(8) 0.6700(6) -0.0867(7)
O4A O 0.8055(6) 0.5601(6) -0.3716(5)
O5A O -0.1134(8) 1.0042(6) 0.2297(8)
O6A O 0.1772(7) 0.7544(7) 0.3163(6)
O7A O -0.1718(7) 0.5488(6) 0.2415(6)
O8A O 0.0988(8) 0.5554(7) -0.0460(6)
C1A C 0.444(1) 0.5942(9) -0.4050(7)
C2A C 0.5635(9) 0.5760(8) -0.4196(7)
C3A C 0.6238(11) 0.4696(8) -0.3967(8)
C4A C 0.5398(16) 0.4212(9) -0.3671(8)
C5A C 0.4288(13) 0.4962(11) -0.3735(8)
C6A C 0.3902(10) 0.4419(9) -0.1667(8)
C7A C 0.2850(9) 0.6630(9) -0.2080(7)
C8A C 0.5331(12) 0.8306(8) -0.3301(10)
C9A C 0.5619(13) 0.8547(9) -0.2586(13)
C10A C 0.4630(12) 0.8653(8) -0.1692(11)
C11A C 0.3718(11) 0.8486(7) -0.1845(10)
C12A C 0.4155(11) 0.8292(7) -0.2836(9)
C13A C 0.6371(9) 0.6744(7) -0.1307(8)
C14A C 0.7133(9) 0.6075(8) -0.3160(7)
C15A C -0.1355(10) 0.648(1) 0.4051(8)
C16A C -0.0858(11) 0.6880(11) 0.4470(9)
C17A C -0.1533(10) 0.7996(10) 0.4546(8)
C18A C -0.2429(10) 0.8260(11) 0.4174(9)
C19A C -0.2328(9) 0.7341(10) 0.3880(8)
C20A C -0.0898(9) 0.9132(9) 0.2522(8)
C21A C 0.0951(9) 0.7588(7) 0.3037(7)
C22A C -0.1542(10) 0.9037(7) 0.0641(9)
C23A C -0.1293(10) 0.8374(9) -0.0070(8)
C24A C -0.2082(10) 0.7818(9) 0.0338(9)
C25A C -0.2826(9) 0.8156(8) 0.1300(9)
C26A C -0.2521(9) 0.8891(7) 0.1507(8)
C27A C -0.1354(8) 0.6115(8) 0.1968(7)
C28A C 0.0341(10) 0.6175(8) 0.0135(8)
H1A H 0.38400 0.66000 -0.41430
H2A H 0.59840 0.62790 -0.44180
H3A H 0.70550 0.43650 -0.40030
H4A H 0.55530 0.34920 -0.34610
H5A H 0.35780 0.48370 -0.35940
H6A H 0.58430 0.81780 -0.39700
H7A H 0.63500 0.86220 -0.26980
H8A H 0.45750 0.88090 -0.10880
H9A H 0.29540 0.85040 -0.13620
H10A H -0.10840 0.57560 0.39070
H11A H -0.01940 0.64790 0.46680
H12A H -0.14000 0.84790 0.48040
H13A H -0.30070 0.89560 0.41310
H14A H -0.28330 0.72940 0.36070
H15A H -0.11440 0.94950 0.05700
H16A H -0.06970 0.83080 -0.07160
H17A H -0.21030 0.73100 0.00190
H18A H -0.34440 0.79150 0.17400
H19A H -0.28870 0.92390 0.21090
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Au1 P1 2.349 1_555 1_555
Mo1 Mo2 3.041 1_555 1_555
Mo2 P1 2.423 1_555 1_555
Mo3 Mo4 3.045 1_555 1_555
Mo4 P3 2.457 1_555 1_555
P1 Mo1 2.516 1_555 1_555
P2 Au1 2.437 1_555 1_555
P3 Au1 2.536 1_555 1_555
P4 Au1 2.509 1_555 1_555
O1 C6 1.136 1_555 1_555
O2 C7 1.139 1_555 1_555
O3 C13 1.129 1_555 1_555
O4 C14 1.129 1_555 1_555
O5 C20 1.183 1_555 1_555
O6 C21 1.150 1_555 1_555
O7 C27 1.140 1_555 1_555
O8 C28 1.144 1_555 1_555
C1 Mo1 2.309 1_555 1_555
C2 Mo1 2.363 1_555 1_555
C3 Mo1 2.368 1_555 1_555
C4 Mo1 2.283 1_555 1_555
C5 Mo1 2.283 1_555 1_555
C6 Mo1 1.996 1_555 1_555
C7 Mo1 2.005 1_555 1_555
C8 Mo2 2.323 1_555 1_555
C9 Mo2 2.276 1_555 1_555
C10 Mo2 2.279 1_555 1_555
C11 Mo2 2.341 1_555 1_555
C12 Mo2 2.382 1_555 1_555
C13 Mo2 1.988 1_555 1_555
C14 Mo2 2.019 1_555 1_555
C15 Mo4 2.345 1_555 1_555
C16 Mo4 2.303 1_555 1_555
C17 Mo4 2.279 1_555 1_555
C18 Mo4 2.316 1_555 1_555
C19 Mo4 2.359 1_555 1_555
C20 Mo4 1.970 1_555 1_555
C21 Mo4 1.982 1_555 1_555
C22 Mo3 2.346 1_555 1_555
C23 Mo3 2.309 1_555 1_555
C24 Mo3 2.294 1_555 1_555
C25 Mo3 2.326 1_555 1_555
C26 Mo3 2.359 1_555 1_555
C27 Mo3 2.004 1_555 1_555
C28 Mo3 1.984 1_555 1_555
O9 C29 1.668 1_555 1_555
C29 C32 1.362 1_555 1_555
C30 O9 1.513 1_555 1_555
C31 C30 1.256 1_555 1_555
C32 C31 1.419 1_555 1_555
P5 F1 1.553 1_555 1_555
F2 P5 1.518 1_555 1_555
F3 P5 1.464 1_555 1_555
F4 P5 1.538 1_555 1_555
F5 P5 1.627 1_555 1_555
F6 P5 1.551 1_555 1_555
Cl1 C33 1.604 1_555 1_555
Cl2 C33 1.737 1_555 1_555
C33 H28 0.988 1_555 1_555
H1 C1 0.950 1_555 1_555
H2 C2 0.951 1_555 1_555
H3 C3 0.950 1_555 1_555
H4 C4 0.949 1_555 1_555
H5 C5 0.950 1_555 1_555
H6 C8 0.950 1_555 1_555
H7 C9 0.951 1_555 1_555
H8 C10 0.952 1_555 1_555
H9 C11 0.950 1_555 1_555
H10 C15 0.950 1_555 1_555
H11 C16 0.950 1_555 1_555
H12 C17 0.950 1_555 1_555
H13 C18 0.950 1_555 1_555
H14 C19 0.950 1_555 1_555
H15 C22 0.952 1_555 1_555
H16 C23 0.950 1_555 1_555
H17 C24 0.950 1_555 1_555
H18 C25 0.950 1_555 1_555
H19 C26 0.950 1_555 1_555
H20 C29 0.988 1_555 1_555
H21 C29 0.999 1_555 1_555
H22 C30 0.991 1_555 1_555
H23 C30 0.990 1_555 1_555
H24 C31 0.991 1_555 1_555
H25 C31 0.989 1_555 1_555
H26 C32 0.991 1_555 1_555
H27 C32 0.996 1_555 1_555
H29 C33 0.995 1_555 1_555
Au1A P1A 2.349 1_555 1_555
Mo1A P2 2.457 1_555 1_555
Mo2A P2 2.543 1_555 1_555
Mo3A Mo4A 3.045 1_555 1_555
Mo4A P3A 2.457 1_555 1_555
P1A P2 2.088 1_555 1_555
P2A Mo1 2.457 1_555 1_555
P3A Au1A 2.536 1_555 1_555
P4A Au1A 2.509 1_555 1_555
O1A C6A 1.136 1_555 1_555
O2A C7A 1.139 1_555 1_555
O3A C13A 1.129 1_555 1_555
O4A C14A 1.129 1_555 1_555
O5A C20A 1.183 1_555 1_555
O6A C21A 1.150 1_555 1_555
O7A C27A 1.140 1_555 1_555
O8A C28A 1.144 1_555 1_555
C1A Mo1A 2.309 1_555 1_555
C2A Mo1A 2.363 1_555 1_555
C3A Mo1A 2.368 1_555 1_555
C4A Mo1A 2.283 1_555 1_555
C5A Mo1A 2.283 1_555 1_555
C6A Mo1A 1.996 1_555 1_555
C7A Mo1A 2.005 1_555 1_555
C8A Mo2A 2.323 1_555 1_555
C9A Mo2A 2.276 1_555 1_555
C10A Mo2A 2.279 1_555 1_555
C11A Mo2A 2.341 1_555 1_555
C12A Mo2A 2.382 1_555 1_555
C13A Mo2A 1.988 1_555 1_555
C14A Mo2A 2.019 1_555 1_555
C15A Mo4A 2.345 1_555 1_555
C16A Mo4A 2.303 1_555 1_555
C17A Mo4A 2.279 1_555 1_555
C18A Mo4A 2.316 1_555 1_555
C19A Mo4A 2.359 1_555 1_555
C20A Mo4A 1.970 1_555 1_555
C21A Mo4A 1.982 1_555 1_555
C22A Mo3A 2.346 1_555 1_555
C23A Mo3A 2.309 1_555 1_555
C24A Mo3A 2.294 1_555 1_555
C25A Mo3A 2.326 1_555 1_555
C26A Mo3A 2.359 1_555 1_555
C27A Mo3A 2.004 1_555 1_555
C28A Mo3A 1.984 1_555 1_555
H1A C1A 0.950 1_555 1_555
H2A C2A 0.951 1_555 1_555
H3A C3A 0.950 1_555 1_555
H4A C4A 0.949 1_555 1_555
H5A C5A 0.950 1_555 1_555
H6A C8A 0.950 1_555 1_555
H7A C9A 0.951 1_555 1_555
H8A C10A 0.952 1_555 1_555
H9A C11A 0.950 1_555 1_555
H10A C15A 0.950 1_555 1_555
H11A C16A 0.950 1_555 1_555
H12A C17A 0.950 1_555 1_555
H13A C18A 0.950 1_555 1_555
H14A C19A 0.950 1_555 1_555
H15A C22A 0.952 1_555 1_555
H16A C23A 0.950 1_555 1_555
H17A C24A 0.950 1_555 1_555
H18A C25A 0.950 1_555 1_555
H19A C26A 0.950 1_555 1_555
Mo2 P2A 2.543 1_555 1_555
Mo3 P3 2.534 1_555 1_555
Mo3 P4 2.457 1_555 1_555
Mo4 P4 2.534 1_555 1_555
P1 P2A 2.088 1_555 1_555
P3 P4 2.186 1_555 1_555
C1 C2 1.401 1_555 1_555
C1 C5 1.423 1_555 1_555
C2 C3 1.401 1_555 1_555
C3 C4 1.405 1_555 1_555
C4 C5 1.413 1_555 1_555
C8 C9 1.431 1_555 1_555
C8 C12 1.406 1_555 1_555
C9 C10 1.401 1_555 1_555
C10 C11 1.432 1_555 1_555
C11 C12 1.401 1_555 1_555
C15 C16 1.399 1_555 1_555
C15 C19 1.407 1_555 1_555
C16 C17 1.418 1_555 1_555
C17 C18 1.400 1_555 1_555
C18 C19 1.374 1_555 1_555
C22 C23 1.401 1_555 1_555
C22 C26 1.450 1_555 1_555
C23 C24 1.419 1_555 1_555
C24 C25 1.404 1_555 1_555
C25 C26 1.378 1_555 1_555
Au1A P2A 2.437 1_555 1_555
Mo1A Mo2A 3.041 1_555 1_555
Mo1A P1A 2.516 1_555 1_555
Mo2A P1A 2.423 1_555 1_555
Mo3A P3A 2.534 1_555 1_555
Mo3A P4A 2.457 1_555 1_555
Mo4A P4A 2.534 1_555 1_555
P3A P4A 2.186 1_555 1_555
C1A C2A 1.401 1_555 1_555
C1A C5A 1.423 1_555 1_555
C2A C3A 1.401 1_555 1_555
C3A C4A 1.405 1_555 1_555
C4A C5A 1.413 1_555 1_555
C8A C9A 1.431 1_555 1_555
C8A C12A 1.406 1_555 1_555
C9A C10A 1.401 1_555 1_555
C10A C11A 1.432 1_555 1_555
C11A C12A 1.401 1_555 1_555
C15A C16A 1.399 1_555 1_555
C15A C19A 1.407 1_555 1_555
C16A C17A 1.418 1_555 1_555
C17A C18A 1.400 1_555 1_555
C18A C19A 1.374 1_555 1_555
C22A C23A 1.401 1_555 1_555
C22A C26A 1.450 1_555 1_555
C23A C24A 1.419 1_555 1_555
C24A C25A 1.404 1_555 1_555
C25A C26A 1.378 1_555 1_555
#END

data_CSD_CIF_COMQEC
_audit_creation_date 2014-09-10
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD COMQEC
_database_code_depnum_ccdc_archive 'CCDC 991559'
_chemical_formula_sum 'C41 H83 O1 P3 Pt1'
_chemical_formula_moiety
;
C37 H73 P3 Pt1,C4 H10 O1
;
_journal_coden_Cambridge 155
_journal_volume 422
_journal_year 2014
_journal_page_first 57
_journal_name_full 'Inorg.Chim.Acta '
loop_
_publ_author_name
"R.Waterman"
"D.J.Mindiola"
"C.R.Clough"
"G.L.Hillhouse"
_chemical_name_systematic
;
(ethane-1,2-diylbis(di-t-butylphosphine))-methyl-((2,4,6-tri-t-butylphenyl)pho
sphino)-platinum(ii) diethyl ether solvate
;
_cell_volume   4490.225
_exptl_crystal_colour 'colorless'
_exptl_crystal_density_diffrn 1.3
_exptl_crystal_description 'block'
_exptl_crystal_preparation 'diethyl ether'
_diffrn_ambient_temperature 100
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.0416
_refine_ls_wR_factor_gt 0.0416
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 21/c'
_symmetry_Int_Tables_number 14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,1/2+y,1/2-z
3 -x,-y,-z
4 x,-1/2-y,-1/2+z
_cell_length_a 14.7241(9)
_cell_length_b 18.2003(11)
_cell_length_c 17.6585(11)
_cell_angle_alpha 90
_cell_angle_beta 108.401(1)
_cell_angle_gamma 90
_cell_formula_units_Z 4
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
O 0.68
P 1.05
Pt 1.36
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Pt1 Pt 0.869999(12) 0.821548(9) 0.213497(11)
P1 P 0.91401(9) 0.94811(7) 0.21922(8)
P2 P 0.82749(9) 0.69906(6) 0.20145(8)
P3 P 1.02854(8) 0.78607(7) 0.27538(7)
C1 C 1.0302(3) 0.6856(2) 0.2635(3)
H1 H 1.04620 0.67450 0.21550
H2 H 1.08030 0.66510 0.30840
C2 C 0.6864(3) 1.0700(2) 0.0739(3)
H3 H 0.66250 1.08240 0.02010
C3 C 0.7719(3) 1.0298(2) 0.0995(3)
C4 C 0.8075(3) 1.0087(2) 0.1820(3)
C5 C 0.8907(3) 1.0587(3) 0.3663(3)
H4 H 0.93600 1.03840 0.34300
H5 H 0.91160 1.04900 0.42260
H6 H 0.88610 1.11080 0.35740
C6 C 0.8286(3) 0.9309(2) 0.0184(3)
H7 H 0.85940 0.92490 -0.02170
H8 H 0.76540 0.91030 -0.00040
H9 H 0.86510 0.90610 0.06630
C7 C 1.0774(3) 0.8154(3) 0.1393(3)
H10 H 1.12430 0.82920 0.11450
H11 H 1.02590 0.85030 0.12520
H12 H 1.05300 0.76740 0.12110
C8 C 0.7236(3) 0.8516(2) 0.1620(3)
H13 H 0.68460 0.80820 0.15190
H14 H 0.71530 0.87720 0.11280
H15 H 0.70490 0.88300 0.19820
C9 C 0.8835(3) 0.6740(3) 0.0686(3)
H16 H 0.87050 0.65580 0.01520
H17 H 0.93730 0.64820 0.10370
H18 H 0.89780 0.72550 0.06990
C10 C 1.1241(3) 0.8143(3) 0.2308(3)
C11 C 0.7580(3) 1.0347(2) 0.2342(3)
C12 C 0.6360(3) 1.0920(2) 0.1230(3)
C13 C 0.7958(3) 0.6619(2) 0.0959(3)
C14 C 0.9210(3) 1.0515(2) 0.0588(3)
H19 H 0.95070 1.04100 0.01880
H20 H 0.96050 1.03330 0.10950
H21 H 0.91320 1.10370 0.06220
C15 C 0.8220(3) 1.0140(2) 0.0361(3)
C16 C 0.6320(3) 0.6730(3) 0.1942(3)
H22 H 0.58890 0.65500 0.22090
H23 H 0.62390 0.64500 0.14640
H24 H 0.61850 0.72370 0.18060
C17 C 0.6735(3) 1.0746(2) 0.2032(3)
H25 H 0.64110 1.09020 0.23780
C18 C 1.1630(3) 0.8926(3) 0.2568(3)
H26 H 1.21130 0.90450 0.23280
H27 H 1.19020 0.89420 0.31380
H28 H 1.11160 0.92740 0.23980
C19 C 1.2101(3) 0.7614(3) 0.2492(3)
H29 H 1.25520 0.77920 0.22430
H30 H 1.18830 0.71350 0.22890
H31 H 1.24050 0.75870 0.30590
C20 C 0.7918(3) 1.0232(3) 0.3274(3)
C21 C 0.7679(3) 1.0469(3) -0.0469(3)
H32 H 0.80140 1.03490 -0.08390
H33 H 0.76440 1.09930 -0.04250
H34 H 0.70440 1.02690 -0.06560
C22 C 0.7363(3) 0.6652(3) 0.2498(3)
C23 C 1.1752(3) 0.7702(3) 0.4284(3)
H35 H 1.19360 0.78000 0.48470
H36 H 1.21980 0.79320 0.40640
H37 H 1.17500 0.71810 0.41980
C24 C 1.0033(3) 0.7638(3) 0.4216(3)
H38 H 1.02370 0.77000 0.47850
H39 H 1.00020 0.71240 0.40900
H40 H 0.94110 0.78540 0.39880
C25 C 0.9349(3) 0.6479(2) 0.2582(3)
H41 H 0.93260 0.64000 0.31190
H42 H 0.93340 0.60000 0.23360
C26 C 1.0743(3) 0.8012(3) 0.3875(3)
C27 C 0.7141(3) 0.7059(3) 0.0382(3)
H43 H 0.69940 0.68570 -0.01450
H44 H 0.73340 0.75630 0.03760
H45 H 0.65850 0.70340 0.05530
C28 C 0.7715(4) 0.5796(2) 0.0887(3)
H46 H 0.75590 0.56480 0.03390
H47 H 0.71780 0.57070 0.10720
H48 H 0.82570 0.55200 0.12060
C29 C 0.7257(3) 1.0619(3) 0.3684(3)
H49 H 0.72160 1.11330 0.35560
H50 H 0.75170 1.05580 0.42520
H51 H 0.66300 1.04050 0.34990
C30 C 0.7927(4) 0.9416(3) 0.3517(3)
H52 H 0.83210 0.91400 0.32780
H53 H 0.72860 0.92250 0.33370
H54 H 0.81800 0.93750 0.40870
C31 C 0.7504(4) 0.5844(3) 0.2764(3)
H55 H 0.70220 0.57070 0.29980
H56 H 0.81260 0.57830 0.31500
H57 H 0.74520 0.55370 0.23100
C32 C 0.7476(4) 0.7125(3) 0.3236(3)
H58 H 0.70250 0.69690 0.34940
H59 H 0.73600 0.76300 0.30790
H60 H 0.81140 0.70730 0.35980
C33 C 1.0740(4) 0.8829(3) 0.4089(3)
H61 H 1.09780 0.88850 0.46580
H62 H 1.00990 0.90160 0.38910
H63 H 1.11430 0.90960 0.38510
C34 C 0.5397(3) 1.1327(3) 0.0910(3)
C35 C 0.5312(5) 1.1936(4) 0.1431(5)
H64 H 0.57620 1.23140 0.14220
H65 H 0.54430 1.17580 0.19670
H66 H 0.46740 1.21320 0.12450
C36 C 0.4609(5) 1.0800(4) 0.0914(8)
H67 H 0.40010 1.10420 0.07090
H68 H 0.46980 1.06380 0.14500
H69 H 0.46250 1.03840 0.05840
C37 C 0.5213(8) 1.1603(8) 0.0110(6)
H70 H 0.57430 1.19000 0.00880
H71 H 0.46410 1.18950 -0.00360
H72 H 0.51340 1.11980 -0.02530
O1 O 1.4745(6) 0.9392(7) 0.2882(9)
C38 C 1.4861(12) 0.8812(11) 0.2344(11)
H73 H 1.52330 0.90640 0.20570
H74 H 1.53160 0.84900 0.27120
C39 C 1.4345(5) 0.8318(6) 0.1774(5)
H75 H 1.47750 0.80440 0.15710
H76 H 1.38980 0.85800 0.13440
H77 H 1.40040 0.79870 0.20110
C40 C 1.4538(9) 0.9191(10) 0.3633(15)
H78 H 1.49320 0.87530 0.37350
H79 H 1.39010 0.90030 0.33640
C41 C 1.4375(12) 0.9223(9) 0.4731(10)
H80 H 1.47790 0.96000 0.50440
H81 H 1.45510 0.87570 0.49890
H82 H 1.37190 0.93290 0.46790
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Pt1 P1 2.386 1_555 1_555
P1 C4 1.859 1_555 1_555
P2 Pt1 2.307 1_555 1_555
P3 Pt1 2.335 1_555 1_555
C1 P3 1.842 1_555 1_555
H1 C1 0.970 1_555 1_555
H2 C1 0.971 1_555 1_555
C2 H3 0.931 1_555 1_555
C3 C2 1.402 1_555 1_555
C4 C3 1.436 1_555 1_555
C5 H4 0.961 1_555 1_555
H5 C5 0.960 1_555 1_555
H6 C5 0.960 1_555 1_555
C6 H7 0.960 1_555 1_555
H8 C6 0.960 1_555 1_555
H9 C6 0.960 1_555 1_555
C7 H10 0.961 1_555 1_555
H11 C7 0.960 1_555 1_555
H12 C7 0.961 1_555 1_555
C8 Pt1 2.130 1_555 1_555
H13 C8 0.960 1_555 1_555
H14 C8 0.959 1_555 1_555
H15 C8 0.960 1_555 1_555
C9 H16 0.960 1_555 1_555
H17 C9 0.960 1_555 1_555
H18 C9 0.959 1_555 1_555
C10 P3 1.888 1_555 1_555
C11 C4 1.424 1_555 1_555
C12 C2 1.367 1_555 1_555
C13 P2 1.897 1_555 1_555
C14 H19 0.960 1_555 1_555
H20 C14 0.960 1_555 1_555
H21 C14 0.961 1_555 1_555
C15 C3 1.550 1_555 1_555
C16 H22 0.960 1_555 1_555
H23 C16 0.961 1_555 1_555
H24 C16 0.958 1_555 1_555
C17 C11 1.395 1_555 1_555
H25 C17 0.930 1_555 1_555
C18 C10 1.550 1_555 1_555
H26 C18 0.961 1_555 1_555
H27 C18 0.959 1_555 1_555
H28 C18 0.959 1_555 1_555
C19 C10 1.542 1_555 1_555
H29 C19 0.961 1_555 1_555
H30 C19 0.959 1_555 1_555
H31 C19 0.960 1_555 1_555
C20 C5 1.542 1_555 1_555
C21 C15 1.551 1_555 1_555
H32 C21 0.960 1_555 1_555
H33 C21 0.960 1_555 1_555
H34 C21 0.960 1_555 1_555
C22 P2 1.907 1_555 1_555
C23 H35 0.961 1_555 1_555
H36 C23 0.958 1_555 1_555
H37 C23 0.960 1_555 1_555
C24 H38 0.960 1_555 1_555
H39 C24 0.959 1_555 1_555
H40 C24 0.961 1_555 1_555
C25 P2 1.836 1_555 1_555
H41 C25 0.970 1_555 1_555
H42 C25 0.971 1_555 1_555
C26 P3 1.899 1_555 1_555
C27 C13 1.534 1_555 1_555
H43 C27 0.960 1_555 1_555
H44 C27 0.961 1_555 1_555
H45 C27 0.959 1_555 1_555
C28 C13 1.536 1_555 1_555
H46 C28 0.960 1_555 1_555
H47 C28 0.960 1_555 1_555
H48 C28 0.961 1_555 1_555
C29 C20 1.553 1_555 1_555
H49 C29 0.960 1_555 1_555
H50 C29 0.960 1_555 1_555
H51 C29 0.959 1_555 1_555
C30 C20 1.545 1_555 1_555
H52 C30 0.960 1_555 1_555
H53 C30 0.961 1_555 1_555
H54 C30 0.960 1_555 1_555
C31 C22 1.538 1_555 1_555
H55 C31 0.960 1_555 1_555
H56 C31 0.960 1_555 1_555
H57 C31 0.960 1_555 1_555
C32 C22 1.527 1_555 1_555
H58 C32 0.959 1_555 1_555
H59 C32 0.960 1_555 1_555
H60 C32 0.960 1_555 1_555
C33 C26 1.535 1_555 1_555
H61 C33 0.959 1_555 1_555
H62 C33 0.959 1_555 1_555
H63 C33 0.960 1_555 1_555
C34 C12 1.540 1_555 1_555
C35 C34 1.471 1_555 1_555
H64 C35 0.959 1_555 1_555
H65 C35 0.961 1_555 1_555
H66 C35 0.961 1_555 1_555
C36 C34 1.507 1_555 1_555
H67 C36 0.960 1_555 1_555
H68 C36 0.960 1_555 1_555
H69 C36 0.960 1_555 1_555
C37 C34 1.442 1_555 1_555
H70 C37 0.960 1_555 1_555
H71 C37 0.960 1_555 1_555
H72 C37 0.960 1_555 1_555
O1 C38 1.466 1_555 1_555
C38 H73 0.971 1_555 1_555
H74 C38 0.969 1_555 1_555
C39 C38 1.384 1_555 1_555
H75 C39 0.960 1_555 1_555
H76 C39 0.960 1_555 1_555
H77 C39 0.961 1_555 1_555
C40 O1 1.497 1_555 1_555
H78 C40 0.969 1_555 1_555
H79 C40 0.970 1_555 1_555
C41 C40 2.028 1_555 1_555
H80 C41 0.961 1_555 1_555
H81 C41 0.959 1_555 1_555
H82 C41 0.961 1_555 1_555
C1 C25 1.538 1_555 1_555
C6 C15 1.554 1_555 1_555
C7 C10 1.544 1_555 1_555
C9 C13 1.530 1_555 1_555
C11 C20 1.576 1_555 1_555
C12 C17 1.385 1_555 1_555
C14 C15 1.544 1_555 1_555
C16 C22 1.546 1_555 1_555
C23 C26 1.539 1_555 1_555
C24 C26 1.522 1_555 1_555
#END

data_CSD_CIF_CPYRZD
_audit_creation_date 1972-02-04
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD CPYRZD
_chemical_formula_sum 'C8 H14 Br1 N1 O2'
_chemical_formula_moiety
;
C8 H14 N1 O2 1+,Br1 1-
;
_journal_coden_Cambridge 3
_journal_volume 25
_journal_year 1971
_journal_page_first 615
_journal_name_full 'Acta Chem.Scand. '
loop_
_publ_author_name
"E.Soderberg"
_chemical_name_systematic
;
1-endo-Carboxypyrrolizidine hydrobromide
;
_cell_volume   1015.242
_exptl_crystal_density_diffrn 1.54
_exptl_special_details
;
Origin shift required. HO2 and HC2A have been removed because of suspected 
error
;
_diffrn_ambient_temperature ?
_diffrn_special_details
;
The study was carried out at room temperature,in the range 283-303K

;
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.048
_refine_ls_wR_factor_gt 0.048
_symmetry_cell_setting orthorhombic
_symmetry_space_group_name_H-M 'P 21 21 21'
_symmetry_Int_Tables_number 19
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2+x,1/2-y,-z
3 -x,1/2+y,1/2-z
4 1/2-x,-y,1/2+z
_cell_length_a 11.3036(14)
_cell_length_b 11.4033(13)
_cell_length_c 7.8763(7)
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.20
Br 0.87
N 0.68
O 0.68
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Br1 Br 0.49130 0.01210 0.16640
C1 C 0.69040 -0.13290 0.14630
C2 C 0.62250 -0.06710 0.28140
C3 C 0.56870 -0.16230 0.38750
C4 C 0.73410 -0.26000 0.55020
C5 C 0.85600 -0.28550 0.48950
C6 C 0.86280 -0.21790 0.32240
C7 C 0.74320 -0.23640 0.23990
C8 C 0.78000 -0.06070 0.05230
H1 H 0.89910 -0.25760 0.55680
H2 H 0.85460 -0.36680 0.44690
H3 H 0.86470 -0.13510 0.34970
H4 H 0.90570 -0.24140 0.25110
H5 H 0.74570 -0.30970 0.17960
H6 H 0.64100 -0.32120 0.38770
H7 H 0.63840 -0.15770 0.06180
H8 H 0.66950 -0.03250 0.34010
H9 H 0.54400 -0.14160 0.48060
H10 H 0.50890 -0.20590 0.31820
H11 H 0.72470 -0.18410 0.58160
H12 H 0.70020 -0.31670 0.62660
N1 N 0.66130 -0.25550 0.39160
O1 O 0.80890 0.03680 0.08810
O2 O 0.82400 -0.12100 -0.07660
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
C1 C2 1.511 1_555 1_555
C2 C3 1.499 1_555 1_555
C3 H9 0.819 1_555 1_555
C4 C5 1.487 1_555 1_555
C5 C6 1.527 1_555 1_555
C6 C7 1.515 1_555 1_555
C7 C1 1.514 1_555 1_555
C8 C1 1.501 1_555 1_555
H1 C5 0.787 1_555 1_555
H2 C5 0.986 1_555 1_555
H3 C6 0.969 1_555 1_555
H4 C6 0.789 1_555 1_555
H5 C7 0.962 1_555 1_555
H6 N1 0.784 1_555 1_555
H7 C1 0.932 1_555 1_555
H8 C2 0.807 1_555 1_555
H10 C3 1.001 1_555 1_555
H11 C4 0.906 1_555 1_555
H12 C4 0.963 1_555 1_555
N1 C3 1.492 1_555 1_555
O1 C8 1.193 1_555 1_555
O2 C8 1.323 1_555 1_555
C4 N1 1.497 1_555 1_555
C7 N1 1.527 1_555 1_555
#END

data_CSD_CIF_DIGMOW
_audit_creation_date 2007-11-02
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD DIGMOW
_database_code_depnum_ccdc_archive 'CCDC 631752'
_chemical_formula_sum 'C14 H27 Cl3 N7 Nd1 O5'
_chemical_formula_moiety
;
C14 H25 Cl2 N7 Nd1 O4 1+,Cl1 1-,H2 O1
;
_journal_coden_Cambridge 1290
_journal_year 2007
_journal_page_first 3276
_journal_name_full 'Eur.J.Inorg.Chem. '
loop_
_publ_author_name
"M.Albrecht"
"S.Mirtschin"
"O.Osetska"
"S.Dehn"
"D.Enders"
"R.Frohlich"
"T.Pape"
"E.F.Hahn"
_chemical_name_systematic
;
dichloro-(diethyl ether)-methanol-(pyridine-2,6-dicarbaldehyde 
disemicarbazone)-neodymium(iii) chloride monohydrate
;
_cell_volume   2146.579
_exptl_crystal_colour 'colorless'
_exptl_crystal_density_diffrn 1.931
_exptl_crystal_description 'plates'
_exptl_crystal_preparation 'methanol/ethanol'
_diffrn_ambient_temperature 153
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.0464
_refine_ls_wR_factor_gt 0.0464
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 21/c'
_symmetry_Int_Tables_number 14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,1/2+y,1/2-z
3 -x,-y,-z
4 x,-1/2-y,-1/2+z
_cell_length_a 7.7520(16)
_cell_length_b 27.659(6)
_cell_length_c 10.055(2)
_cell_angle_alpha 90
_cell_angle_beta 95.335(4)
_cell_angle_gamma 90
_cell_formula_units_Z 4
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
Cl 0.99
N 0.68
Nd 1.81
O 0.68
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
O1 O 0.9914(8) 0.7578(2) 0.3441(6)
Nd1 Nd 0.24880(5) 0.588793(12) 0.75394(4)
Cl1 Cl 0.1383(2) 0.54905(6) 0.98505(17)
Cl2 Cl 0.4081(2) 0.56683(6) 0.52505(17)
Cl3 Cl 0.7639(3) 0.72338(7) 0.0826(2)
O2 O 0.1702(6) 0.65731(19) 0.8995(5)
H1 H 0.129(11) 0.686(3) 0.871(9)
O3 O 0.0134(6) 0.64023(16) 0.6483(5)
O4 O 0.5116(6) 0.61689(16) 0.8772(5)
O5 O 0.3629(6) 0.66593(17) 0.6553(5)
N1 N -0.2681(7) 0.6597(2) 0.5908(6)
H2 H -0.24570 0.69090 0.58740
H3 H -0.37490 0.64930 0.57340
N2 N 0.7952(7) 0.6157(2) 0.9542(6)
H4 H 0.79790 0.64710 0.96800
H5 H 0.88940 0.59820 0.97260
N3 N 0.5050(7) 0.52527(19) 0.8297(6)
N4 N -0.0559(7) 0.5492(2) 0.6565(5)
N5 N 0.2049(7) 0.48930(19) 0.7225(5)
N6 N 0.6565(7) 0.5458(2) 0.8850(6)
H6 H 0.75100 0.52880 0.90560
N7 N -0.1864(7) 0.58140(19) 0.6233(6)
H7 H -0.29410 0.57190 0.60360
C1 C -0.1414(8) 0.6288(2) 0.6221(6)
C2 C 0.6498(8) 0.5946(2) 0.9057(7)
C3 C 0.4987(8) 0.4801(2) 0.8094(7)
H8 H 0.59890 0.46070 0.82820
C4 C 0.3335(9) 0.4583(2) 0.7562(6)
C5 C 0.3154(10) 0.4090(3) 0.7481(7)
H9 H 0.41240 0.38850 0.76960
C6 C 0.1560(9) 0.3895(2) 0.7087(7)
H10 H 0.14000 0.35550 0.70440
C7 C 0.0193(9) 0.4205(2) 0.6756(7)
H11 H -0.09280 0.40830 0.64780
C8 C 0.0494(9) 0.4700(2) 0.6838(7)
C9 C -0.0897(9) 0.5042(2) 0.6489(7)
H12 H -0.20340 0.49320 0.62100
C10 C 0.2361(11) 0.6699(3) 1.0309(8)
H13 H 0.23250 0.64150 1.08900
H14 H 0.16540 0.69580 1.06410
H15 H 0.35610 0.68100 1.03050
C11 C 0.395(2) 0.7096(5) 0.7205(15)
H16 H 0.28730 0.71120 0.76620
H17 H 0.37100 0.73120 0.64250
C12 C 0.506(2) 0.7455(5) 0.8124(15)
H18 H 0.54140 0.72980 0.89790
H19 H 0.43670 0.77430 0.82790
H20 H 0.60870 0.75490 0.76900
C13 C 0.2516(19) 0.6878(5) 0.3969(9)
H21 H 0.35780 0.68640 0.35120
H22 H 0.18160 0.71550 0.36330
H23 H 0.18520 0.65800 0.38000
C14 C 0.2984(19) 0.6936(4) 0.5459(9)
H24 H 0.37990 0.72120 0.54980
H25 H 0.19030 0.70690 0.57640
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Nd1 Cl1 2.777 1_555 1_555
Cl2 Nd1 2.778 1_555 1_555
O2 Nd1 2.504 1_555 1_555
H1 O2 0.893 1_555 1_555
O3 Nd1 2.474 1_555 1_555
O4 Nd1 2.413 1_555 1_555
O5 Nd1 2.546 1_555 1_555
N1 H2 0.882 1_555 1_555
H3 N1 0.879 1_555 1_555
N2 H4 0.879 1_555 1_555
H5 N2 0.881 1_555 1_555
N3 Nd1 2.707 1_555 1_555
N4 Nd1 2.703 1_555 1_555
N5 Nd1 2.787 1_555 1_555
N6 N3 1.375 1_555 1_555
H6 N6 0.879 1_555 1_555
N7 N4 1.366 1_555 1_555
H7 N7 0.880 1_555 1_555
C1 O3 1.245 1_555 1_555
C2 O4 1.246 1_555 1_555
C3 N3 1.266 1_555 1_555
H8 C3 0.949 1_555 1_555
C4 N5 1.335 1_555 1_555
C5 C4 1.372 1_555 1_555
H9 C5 0.950 1_555 1_555
C6 C5 1.372 1_555 1_555
H10 C6 0.949 1_555 1_555
C7 C6 1.380 1_555 1_555
H11 C7 0.950 1_555 1_555
C8 N5 1.342 1_555 1_555
C9 N4 1.273 1_555 1_555
H12 C9 0.950 1_555 1_555
C10 O2 1.415 1_555 1_555
H13 C10 0.981 1_555 1_555
H14 C10 0.979 1_555 1_555
H15 C10 0.980 1_555 1_555
C11 O5 1.386 1_555 1_555
H16 C11 0.991 1_555 1_555
H17 C11 0.990 1_555 1_555
C12 C11 1.560 1_555 1_555
H18 C12 0.979 1_555 1_555
H19 C12 0.981 1_555 1_555
H20 C12 0.978 1_555 1_555
C13 H21 0.980 1_555 1_555
H22 C13 0.981 1_555 1_555
H23 C13 0.978 1_555 1_555
C14 O5 1.394 1_555 1_555
H24 C14 0.989 1_555 1_555
H25 C14 0.990 1_555 1_555
N1 C1 1.318 1_555 1_555
N2 C2 1.322 1_555 1_555
N6 C2 1.367 1_555 1_555
N7 C1 1.357 1_555 1_555
C3 C4 1.470 1_555 1_555
C7 C8 1.390 1_555 1_555
C8 C9 1.453 1_555 1_555
C13 C14 1.517 1_555 1_555
#END

data_CSD_CIF_DIHNEN
_audit_creation_date 2000-02-23
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD DIHNEN
_database_code_depnum_ccdc_archive 'CCDC 138613'
_chemical_formula_sum 'C78.5 H57 Au3 Cl1 O10 P3 Ru3'
_chemical_formula_moiety
;
C78 H56 Au3 O10 P3 Ru3,0.5(C1 H2 Cl2)
;
_journal_coden_Cambridge 1295
_journal_volume 2
_journal_year 1999
_journal_page_first 453
_journal_name_full 'Inorg.Chem.Commun. '
loop_
_publ_author_name
"M.I.Bruce"
"B.W.Skelton"
"A.H.White"
"N.N.Zaitseva"
_chemical_name_systematic
;
(μ₃-η²-Carboxy(diphenylmethyl)vinylidene)-octacarbonyl-tris(triphenylpho
sphine)-tri-gold-tri-ruthenium dichloromethane solvate
;
_cell_volume   7456.038
_exptl_crystal_colour 'black'
_exptl_crystal_density_diffrn 1.944
_exptl_crystal_description 'leaf'
_diffrn_ambient_temperature 153
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.05
_refine_ls_wR_factor_gt 0.05
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 21/c'
_symmetry_Int_Tables_number 14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 x,1/2-y,1/2+z
3 -x,-y,-z
4 -x,-1/2+y,-1/2-z
_cell_length_a 13.872(1)
_cell_length_b 22.727(2)
_cell_length_c 26.292(2)
_cell_angle_alpha 90
_cell_angle_beta 115.907(1)
_cell_angle_gamma 90
_cell_formula_units_Z 4
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
Au 1.50
Cl 0.99
O 0.68
P 1.05
Ru 1.40
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Au1 Au 0.23985(3) 0.074396(15) 0.244982(14)
Au2 Au 0.01849(2) 0.140943(17) 0.334992(16)
Au3 Au 0.11695(2) 0.171997(15) 0.263378(14)
Ru1 Ru 0.22182(5) 0.19879(3) 0.38421(3)
Ru2 Ru 0.34616(5) 0.15770(3) 0.32911(3)
Ru3 Ru 0.19126(5) 0.07444(3) 0.33738(3)
C1 C 0.1590(7) 0.2642(4) 0.3372(4)
O1 O 0.1290(6) 0.3088(3) 0.3144(3)
C2 C 0.1551(7) 0.2108(4) 0.4314(4)
O2 O 0.1197(6) 0.2190(4) 0.4636(3)
C3 C 0.3253(7) 0.1926(4) 0.2576(4)
O3 O 0.3270(6) 0.2146(3) 0.2190(3)
C4 C 0.4339(7) 0.2226(4) 0.3630(4)
O4 O 0.4902(6) 0.2628(3) 0.3782(3)
C5 C 0.4613(7) 0.1058(4) 0.3380(4)
O5 O 0.5331(5) 0.0770(3) 0.3464(3)
C6 C 0.0625(6) 0.0397(4) 0.2770(4)
O6 O -0.0126(5) 0.0157(3) 0.2461(3)
C7 C 0.2890(6) 0.0124(4) 0.3489(3)
O7 O 0.3521(5) -0.0240(3) 0.3598(3)
C8 C 0.1532(7) 0.0486(4) 0.3946(4)
O8 O 0.1369(5) 0.0323(3) 0.4311(3)
P1 P 0.24003(18) 0.02329(10) 0.16957(10)
C9 C 0.1231(7) -0.0216(4) 0.1358(4)
C10 C 0.0671(8) -0.0310(5) 0.0783(4)
C11 C -0.0223(8) -0.0676(5) 0.0562(4)
C12 C -0.0573(9) -0.0934(5) 0.0920(5)
C13 C -0.0040(9) -0.0865(5) 0.1500(4)
C14 C 0.0853(8) -0.0499(4) 0.1709(4)
C15 C 0.2460(7) 0.0682(4) 0.1137(3)
C16 C 0.2043(8) 0.1249(4) 0.1059(4)
C17 C 0.2111(11) 0.1601(5) 0.0662(4)
C18 C 0.2575(10) 0.1415(5) 0.0335(5)
C19 C 0.3004(8) 0.0859(6) 0.0404(4)
C20 C 0.2945(8) 0.0497(5) 0.0806(4)
C21 C 0.3521(7) -0.0269(4) 0.1876(3)
C22 C 0.3374(9) -0.0858(5) 0.1737(5)
C23 C 0.4233(11) -0.1217(5) 0.1842(6)
C24 C 0.5244(9) -0.1006(5) 0.2070(5)
C25 C 0.5415(9) -0.0449(6) 0.2229(6)
C26 C 0.4541(8) -0.0072(5) 0.2123(5)
P2 P -0.14793(18) 0.13825(12) 0.33516(12)
C27 C -0.1639(7) 0.0760(4) 0.3720(4)
C28 C -0.1024(10) 0.0705(6) 0.4296(5)
C29 C -0.1145(11) 0.0243(6) 0.4599(6)
C30 C -0.1903(11) -0.0177(5) 0.4327(6)
C31 C -0.2495(12) -0.0121(6) 0.3785(7)
C32 C -0.2384(10) 0.0334(5) 0.3457(6)
C33 C -0.2591(7) 0.1324(5) 0.2654(5)
C34 C -0.3611(9) 0.1557(6) 0.2526(6)
C35 C -0.4425(9) 0.1478(8) 0.2008(6)
C36 C -0.4291(11) 0.1192(9) 0.1596(6)
C37 C -0.3295(11) 0.0956(8) 0.1720(6)
C38 C -0.2472(8) 0.1012(6) 0.2241(5)
C39 C -0.1745(8) 0.2007(5) 0.3717(5)
C40 C -0.2390(9) 0.1950(5) 0.4000(6)
C41 C -0.255(1) 0.2433(5) 0.4267(6)
C42 C -0.2049(12) 0.2968(6) 0.4267(7)
C43 C -0.1392(11) 0.3001(5) 0.4024(7)
C44 C -0.1244(10) 0.2538(5) 0.3737(6)
P3 P -0.01248(17) 0.21463(11) 0.18282(10)
C45 C -0.1058(7) 0.1632(4) 0.1323(4)
C46 C -0.2086(8) 0.1809(4) 0.0945(5)
C47 C -0.2777(9) 0.1421(5) 0.0527(5)
C48 C -0.2434(9) 0.0856(5) 0.0499(5)
C49 C -0.1405(9) 0.0683(5) 0.0894(5)
C50 C -0.0735(7) 0.1071(4) 0.1302(4)
C51 C -0.0992(6) 0.2694(4) 0.1944(4)
C52 C -0.0961(11) 0.3273(5) 0.1831(6)
C53 C -0.1666(12) 0.3651(5) 0.1899(7)
C54 C -0.2392(9) 0.3463(5) 0.2087(5)
C55 C -0.2347(12) 0.2915(6) 0.2243(7)
C56 C -0.1650(11) 0.2535(6) 0.2174(7)
C57 C 0.0400(7) 0.2553(4) 0.1406(4)
C58 C -0.0092(7) 0.2536(4) 0.0818(4)
C59 C 0.0284(9) 0.2893(6) 0.0519(5)
C60 C 0.1137(11) 0.3274(6) 0.0802(5)
C61 C 0.1604(11) 0.3296(6) 0.1378(6)
C62 C 0.1248(9) 0.2946(5) 0.1687(4)
C63 C 0.3196(6) 0.1246(3) 0.3933(3)
C64 C 0.3398(6) 0.1376(4) 0.4482(3)
C65 C 0.4347(6) 0.1728(4) 0.4908(3)
C66 C 0.4323(6) 0.1727(4) 0.5486(3)
C67 C 0.4093(10) 0.2214(5) 0.5704(4)
C68 C 0.4065(12) 0.2197(6) 0.6224(5)
C69 C 0.4315(8) 0.1708(5) 0.6539(4)
C70 C 0.4577(7) 0.1214(5) 0.6342(4)
C71 C 0.4575(7) 0.1230(4) 0.5811(4)
C72 C 0.5429(6) 0.1471(4) 0.4982(3)
C73 C 0.5561(7) 0.0903(4) 0.4858(4)
C74 C 0.6554(8) 0.0679(5) 0.4974(4)
C75 C 0.7443(8) 0.1033(5) 0.5222(5)
C76 C 0.7330(8) 0.1578(5) 0.5340(6)
C77 C 0.6327(8) 0.1809(5) 0.5226(5)
O9 O 0.4327(4) 0.2329(2) 0.4740(2)
C78 C 0.3379(7) 0.2569(4) 0.4333(3)
O10 O 0.3366(5) 0.3094(2) 0.4322(3)
Cl1 Cl 0.4837(13) 0.3969(8) 0.4440(8)
Cl2 Cl 0.472(6) 0.508(4) 0.476(6)
C79 C 0.397(4) 0.448(3) 0.422(3)
H1 H 0.08948 -0.01416 0.04845
H2 H -0.06002 -0.07289 0.01202
H3 H -0.12248 -0.11632 0.07540
H4 H -0.02344 -0.10490 0.18013
H5 H 0.12430 -0.04491 0.21529
H6 H 0.17135 0.13663 0.13209
H7 H 0.18311 0.19924 0.06064
H8 H 0.26580 0.16504 0.00284
H9 H 0.33619 0.07390 0.01513
H10 H 0.32439 0.00995 0.08601
H11 H 0.26664 -0.10260 0.15904
H12 H 0.41125 -0.16295 0.17533
H13 H 0.58171 -0.12590 0.21322
H14 H 0.61108 -0.02850 0.23858
H15 H 0.46675 0.03253 0.22501
H16 H -0.05025 0.10093 0.45129
H17 H -0.07028 0.01974 0.50308
H18 H -0.19626 -0.05060 0.45683
H19 H -0.30676 -0.04116 0.35755
H20 H -0.28614 0.03599 0.30268
H21 H -0.36997 0.17987 0.28512
H22 H -0.51203 0.15831 0.19037
H23 H -0.48200 0.11043 0.11724
H24 H -0.32229 0.06793 0.14031
H25 H -0.17944 0.08687 0.23286
H26 H -0.27145 0.15869 0.40174
H27 H -0.29949 0.24151 0.44872
H28 H -0.22300 0.33031 0.44524
H29 H -0.10501 0.33665 0.40283
H30 H -0.07731 0.25527 0.35361
H31 H -0.23327 0.21913 0.09783
H32 H -0.34980 0.15298 0.02573
H33 H -0.29331 0.05819 0.02206
H34 H -0.11681 0.03006 0.08528
H35 H -0.00326 0.09498 0.15821
H36 H -0.04420 0.34183 0.17041
H37 H -0.16395 0.40595 0.18171
H38 H -0.29355 0.37187 0.21018
H39 H -0.28168 0.27776 0.24170
H40 H -0.16071 0.21349 0.23145
H41 H -0.06868 0.22864 0.06006
H42 H -0.00836 0.29110 0.00689
H43 H 0.13372 0.35286 0.05510
H44 H 0.21875 0.35623 0.15954
H45 H 0.16029 0.29629 0.21402
H46 H 0.29113 0.12381 0.46527
H47 H 0.39515 0.25658 0.54619
H48 H 0.38876 0.25218 0.64031
H49 H 0.42819 0.16824 0.69367
H50 H 0.47699 0.08648 0.65899
H51 H 0.47456 0.08823 0.56349
H52 H 0.49406 0.06538 0.46816
H53 H 0.66191 0.02730 0.48882
H54 H 0.81287 0.08682 0.53081
H55 H 0.79403 0.18265 0.55319
H56 H 0.62686 0.22095 0.53177
H57 H 0.32803 0.43499 0.42044
H58 H 0.37068 0.45585 0.37396
Cl2B Cl 0.528(6) 0.492(4) 0.524(6)
C79B C 0.603(4) 0.552(3) 0.578(3)
Cl1B Cl 0.5163(13) 0.6031(8) 0.5560(8)
H57B H 0.67197 0.56501 0.57956
H58B H 0.62932 0.54415 0.62604
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Au1 Au3 2.963 1_555 1_555
Au2 Au3 2.856 1_555 1_555
Au3 Ru1 2.923 1_555 1_555
Ru1 Au2 2.858 1_555 1_555
Ru2 Au1 2.793 1_555 1_555
Ru3 Au1 2.790 1_555 1_555
C1 Ru1 1.886 1_555 1_555
O1 C1 1.158 1_555 1_555
C2 Ru1 1.864 1_555 1_555
O2 C2 1.164 1_555 1_555
C3 Ru2 1.942 1_555 1_555
O3 C3 1.141 1_555 1_555
C4 Ru2 1.872 1_555 1_555
O4 C4 1.154 1_555 1_555
C5 Ru2 1.916 1_555 1_555
O5 C5 1.130 1_555 1_555
C6 Ru3 1.964 1_555 1_555
O6 C6 1.142 1_555 1_555
C7 Ru3 1.887 1_555 1_555
O7 C7 1.146 1_555 1_555
C8 Ru3 1.892 1_555 1_555
O8 C8 1.140 1_555 1_555
P1 Au1 2.299 1_555 1_555
C9 P1 1.789 1_555 1_555
C10 C9 1.381 1_555 1_555
C11 C10 1.392 1_555 1_555
C12 C11 1.366 1_555 1_555
C13 C12 1.383 1_555 1_555
C14 C9 1.401 1_555 1_555
C15 P1 1.820 1_555 1_555
C16 C15 1.391 1_555 1_555
C17 C16 1.351 1_555 1_555
C18 C17 1.347 1_555 1_555
C19 C18 1.375 1_555 1_555
C20 C15 1.378 1_555 1_555
C21 P1 1.816 1_555 1_555
C22 C21 1.379 1_555 1_555
C23 C22 1.369 1_555 1_555
C24 C23 1.350 1_555 1_555
C25 C24 1.322 1_555 1_555
C26 C21 1.350 1_555 1_555
P2 Au2 2.311 1_555 1_555
C27 P2 1.782 1_555 1_555
C28 C27 1.381 1_555 1_555
C29 C28 1.372 1_555 1_555
C30 C29 1.368 1_555 1_555
C31 C30 1.303 1_555 1_555
C32 C27 1.363 1_555 1_555
C33 P2 1.813 1_555 1_555
C34 C33 1.407 1_555 1_555
C35 C34 1.348 1_555 1_555
C36 C35 1.344 1_555 1_555
C37 C36 1.382 1_555 1_555
C38 C33 1.366 1_555 1_555
C39 P2 1.839 1_555 1_555
C40 C39 1.397 1_555 1_555
C41 C40 1.372 1_555 1_555
C42 C41 1.401 1_555 1_555
C43 C42 1.324 1_555 1_555
C44 C39 1.382 1_555 1_555
P3 Au3 2.308 1_555 1_555
C45 P3 1.818 1_555 1_555
C46 C45 1.395 1_555 1_555
C47 C46 1.408 1_555 1_555
C48 C47 1.382 1_555 1_555
C49 C48 1.405 1_555 1_555
C50 C45 1.361 1_555 1_555
C51 P3 1.846 1_555 1_555
C52 C51 1.354 1_555 1_555
C53 C52 1.371 1_555 1_555
C54 C53 1.370 1_555 1_555
C55 C54 1.304 1_555 1_555
C56 C51 1.346 1_555 1_555
C57 P3 1.823 1_555 1_555
C58 C57 1.391 1_555 1_555
C59 C58 1.381 1_555 1_555
C60 C59 1.391 1_555 1_555
C61 C60 1.363 1_555 1_555
C62 C57 1.403 1_555 1_555
C63 Ru1 2.111 1_555 1_555
C64 Ru1 2.244 1_555 1_555
C65 C64 1.529 1_555 1_555
C66 C65 1.535 1_555 1_555
C67 C66 1.347 1_555 1_555
C68 C67 1.385 1_555 1_555
C69 C68 1.338 1_555 1_555
C70 C69 1.351 1_555 1_555
C71 C66 1.366 1_555 1_555
C72 C65 1.542 1_555 1_555
C73 C72 1.363 1_555 1_555
C74 C73 1.372 1_555 1_555
C75 C74 1.375 1_555 1_555
C76 C75 1.303 1_555 1_555
C77 C72 1.362 1_555 1_555
O9 C65 1.432 1_555 1_555
C78 Ru1 2.046 1_555 1_555
O10 C78 1.193 1_555 1_555
Cl1 C79 1.588 1_555 1_555
Cl2 C79 1.915 1_555 1_555
C79 H57 0.985 1_555 1_555
H1 C10 1.035 1_555 1_555
H2 C11 1.052 1_555 1_555
H3 C12 0.967 1_555 1_555
H4 C13 1.030 1_555 1_555
H5 C14 1.056 1_555 1_555
H6 C16 1.014 1_555 1_555
H7 C17 0.956 1_555 1_555
H8 C18 1.015 1_555 1_555
H9 C19 1.025 1_555 1_555
H10 C20 0.978 1_555 1_555
H11 C22 0.963 1_555 1_555
H12 C23 0.963 1_555 1_555
H13 C24 0.936 1_555 1_555
H14 C25 0.945 1_555 1_555
H15 C26 0.952 1_555 1_555
H16 C28 0.983 1_555 1_555
H17 C29 1.033 1_555 1_555
H18 C30 1.007 1_555 1_555
H19 C31 0.994 1_555 1_555
H20 C32 1.033 1_555 1_555
H21 C34 1.068 1_555 1_555
H22 C35 0.912 1_555 1_555
H23 C36 1.051 1_555 1_555
H24 C37 1.083 1_555 1_555
H25 C38 0.924 1_555 1_555
H26 C40 0.951 1_555 1_555
H27 C41 1.015 1_555 1_555
H28 C42 0.994 1_555 1_555
H29 C43 0.954 1_555 1_555
H30 C44 1.004 1_555 1_555
H31 C46 0.952 1_555 1_555
H32 C47 0.972 1_555 1_555
H33 C48 0.980 1_555 1_555
H34 C49 0.952 1_555 1_555
H35 C50 0.970 1_555 1_555
H36 C52 0.974 1_555 1_555
H37 C53 0.957 1_555 1_555
H38 C54 0.966 1_555 1_555
H39 C55 0.996 1_555 1_555
H40 C56 0.973 1_555 1_555
H41 C58 0.958 1_555 1_555
H42 C59 1.065 1_555 1_555
H43 C60 1.004 1_555 1_555
H44 C61 0.972 1_555 1_555
H45 C62 1.073 1_555 1_555
H46 C64 1.010 1_555 1_555
H47 C67 0.987 1_555 1_555
H48 C68 0.964 1_555 1_555
H49 C69 1.068 1_555 1_555
H50 C70 0.987 1_555 1_555
H51 C71 0.995 1_555 1_555
H52 C73 0.963 1_555 1_555
H53 C74 0.963 1_555 1_555
H54 C75 0.953 1_555 1_555
H55 C76 0.958 1_555 1_555
H56 C77 0.954 1_555 1_555
H58 C79 1.165 1_555 1_555
Cl2B C79B 1.915 1_555 1_555
C79B Cl1B 1.588 1_555 1_555
H57B C79B 0.985 1_555 1_555
H58B C79B 1.165 1_555 1_555
Au2 Ru3 2.811 1_555 1_555
Au3 Ru2 2.898 1_555 1_555
Au3 Ru3 2.830 1_555 1_555
Ru1 Ru3 3.038 1_555 1_555
Ru1 Ru2 2.851 1_555 1_555
Ru2 Ru3 2.942 1_555 1_555
Ru2 C63 2.023 1_555 1_555
Ru3 C63 2.084 1_555 1_555
C13 C14 1.391 1_555 1_555
C19 C20 1.370 1_555 1_555
C25 C26 1.409 1_555 1_555
C31 C32 1.397 1_555 1_555
C37 C38 1.353 1_555 1_555
C43 C44 1.362 1_555 1_555
C49 C50 1.386 1_555 1_555
C55 C56 1.366 1_555 1_555
C61 C62 1.374 1_555 1_555
C63 C64 1.377 1_555 1_555
C70 C71 1.395 1_555 1_555
C76 C77 1.392 1_555 1_555
O9 C78 1.394 1_555 1_555
#END

data_CSD_CIF_DILNAP
_audit_creation_date 2013-11-07
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD DILNAP
_database_code_depnum_ccdc_archive 'CCDC 940081'
_chemical_formula_sum 'C43 H55 N1 O15'
_chemical_formula_moiety
;
C43 H53 N1 O14,H2 O1
;
_journal_coden_Cambridge 1147
_journal_volume 13
_journal_year 2013
_journal_page_first 4402
_journal_name_full 'Cryst.Growth Des. '
loop_
_publ_author_name
"L.Vella-Zarb"
"R.Dinnebier"
"U.Baisch"
_chemical_name_systematic
;
4-Acetoxy-13-((3-((t-butoxycarbonyl)amino)-2-hydroxy-3-phenylpropanoyl)oxy)-1,
7,10-trihydroxy-9-oxo-5,20-epoxytax-11-en-2-yl benzoate monohydrate
;
_chemical_name_common
;
Docetaxel monohydrate
;
_cell_volume   4316.323
_exptl_crystal_density_diffrn 1.288
_exptl_special_details
;
Docetaxel exhibits antitumour activity
powder data

;
_diffrn_ambient_temperature 343.1
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.0325
_refine_ls_wR_factor_gt 0.0325
_symmetry_cell_setting orthorhombic
_symmetry_space_group_name_H-M 'P 21 21 21'
_symmetry_Int_Tables_number 19
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2-x,-y,1/2+z
3 1/2+x,1/2-y,-z
4 -x,1/2+y,1/2-z
_cell_length_a 8.625(2)
_cell_length_b 12.910(2)
_cell_length_c 38.764(11)
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
N 0.68
O 0.68
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
O1 O -0.08930 0.85600 0.12060
O2 O 0.40070 0.46700 0.12670
O3 O -0.09800 0.78160 0.23270
O4 O 0.24050 0.74110 0.23720
O5 O 0.19760 0.60420 0.10360
O6 O 0.39620 0.71760 0.09390
O7 O -0.10370 0.60880 0.10780
O8 O -0.24020 0.54250 0.15100
O9 O 0.24230 0.55400 0.26110
O10 O -0.05620 0.29740 0.15770
O11 O 0.04890 0.13830 0.16460
O12 O -0.21470 0.04410 0.14660
O13 O -0.13480 0.31400 0.06620
O14 O -0.07220 0.16280 0.03730
N1 N -0.17300 0.15410 0.08690
C1 C 0.27510 0.49290 0.14820
C2 C 0.22010 0.60560 0.13950
C3 C 0.06570 0.64770 0.15570
C4 C -0.04330 0.69310 0.12860
C5 C -0.16530 0.77420 0.13980
C6 C -0.19080 0.79420 0.17550
C7 C -0.08890 0.73510 0.20060
C8 C 0.07920 0.71760 0.18860
C9 C 0.17500 0.68180 0.21920
C10 C 0.15150 0.57120 0.23290
C11 C 0.17450 0.48590 0.20680
C12 C 0.06710 0.41120 0.19860
C13 C 0.08700 0.34360 0.16830
C14 C 0.15070 0.40960 0.14020
C15 C 0.31930 0.48400 0.18620
C16 C 0.44190 0.56780 0.19500
C17 C 0.41720 0.38270 0.19260
C18 C -0.07480 0.39830 0.21790
C19 C 0.14690 0.82280 0.18070
C20 C 0.01840 0.78290 0.10770
C21 C 0.30240 0.65720 0.08490
C22 C 0.27390 0.62980 0.04950
C23 C 0.19510 0.53860 0.04320
C24 C 0.16500 0.50730 0.01140
C25 C 0.21260 0.56790 -0.01550
C26 C 0.28800 0.65540 -0.00980
C27 C 0.32280 0.68580 0.02240
C28 C -0.18460 0.53590 0.12460
C29 C -0.18610 0.44310 0.10280
C30 C -0.05550 0.19290 0.15750
C31 C -0.21360 0.15160 0.14880
C32 C -0.27570 0.18560 0.11410
C33 C -0.44530 0.14740 0.11090
C34 C -0.49980 0.08080 0.13510
C35 C -0.65420 0.05810 0.13690
C36 C -0.75210 0.09680 0.11390
C37 C -0.69540 0.16200 0.08820
C38 C -0.54310 0.18940 0.08640
C39 C -0.12550 0.22450 0.06400
C40 C 0.08210 0.12510 0.03760
C41 C 0.10750 0.08100 0.00230
C42 C 0.09850 0.03810 0.06390
C43 C 0.19080 0.20480 0.04460
H1 H 0.13040 0.80190 0.11230
H2 H 0.00830 0.76900 0.08300
H3 H -0.07710 0.42070 0.09510
H4 H -0.22750 0.38190 0.11490
H5 H -0.24470 0.44960 0.08040
H6 H 0.01270 0.57970 0.16460
H7 H 0.30680 0.65830 0.14540
H8 H 0.15440 0.49710 0.06270
H9 H 0.11200 0.43990 0.00850
H10 H 0.18280 0.54680 -0.03790
H11 H 0.32410 0.69700 -0.03090
H12 H 0.38420 0.74880 0.02470
H13 H 0.37320 0.47470 0.10510
H14 H 0.06340 0.44870 0.12930
H15 H 0.19480 0.36270 0.12220
H16 H 0.16900 0.28890 0.17410
H17 H -0.29000 0.17510 0.16680
H18 H -0.26660 0.02030 0.16340
H19 H -0.27980 0.26690 0.11480
H20 H -0.13820 0.08830 0.08710
H21 H 0.17750 0.05640 0.08120
H22 H 0.00420 0.02450 0.07730
H23 H 0.13090 -0.02910 0.05310
H24 H 0.19300 0.02940 0.00230
H25 H 0.01540 0.04780 -0.00780
H26 H 0.13650 0.13510 -0.01440
H27 H 0.29040 0.19710 0.03260
H28 H 0.14700 0.27450 0.03690
H29 H -0.43420 0.04840 0.15320
H30 H -0.69870 0.00870 0.15460
H31 H -0.86470 0.08270 0.11380
H32 H -0.50200 0.23470 0.06880
H33 H 0.54540 0.54080 0.20150
H34 H 0.46110 0.61560 0.17400
H35 H 0.41030 0.61370 0.21330
H36 H 0.38280 0.34770 0.21460
H37 H 0.40620 0.33020 0.17380
H38 H 0.52480 0.39690 0.19540
H39 H 0.03860 0.56160 0.24000
H40 H 0.17960 0.54640 0.27890
H41 H -0.13970 0.66060 0.20240
H42 H -0.16900 0.87290 0.18040
H43 H -0.30260 0.78580 0.18270
H44 H -0.07670 0.73790 0.24950
H45 H 0.07420 0.87210 0.16860
H46 H 0.24090 0.81880 0.16500
H47 H 0.18200 0.86350 0.20070
H48 H -0.16880 0.42540 0.20460
H49 H -0.09800 0.32530 0.22390
H50 H -0.07520 0.43490 0.24050
O15 O 0.41530 0.11400 0.20740
H51 H 0.49970 0.16480 0.21460
H52 H 0.32070 0.13040 0.21450
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
O1 C5 1.449 1_555 1_555
O2 C1 1.407 1_555 1_555
O3 C7 1.384 1_555 1_555
O4 C9 1.180 1_555 1_555
O5 C2 1.405 1_555 1_555
O6 C21 1.177 1_555 1_555
O7 C4 1.451 1_555 1_555
O8 C28 1.133 1_555 1_555
O9 C10 1.363 1_555 1_555
O10 C13 1.432 1_555 1_555
O11 C30 1.176 1_555 1_555
O12 C31 1.390 1_555 1_555
O13 C39 1.161 1_555 1_555
O14 C39 1.385 1_555 1_555
N1 C32 1.436 1_555 1_555
C1 C2 1.567 1_555 1_555
C2 C3 1.569 1_555 1_555
C3 C4 1.527 1_555 1_555
C4 C5 1.547 1_555 1_555
C5 C6 1.425 1_555 1_555
C6 C7 1.517 1_555 1_555
C7 C8 1.539 1_555 1_555
C8 C3 1.567 1_555 1_555
C9 C8 1.518 1_555 1_555
C10 C9 1.537 1_555 1_555
C11 C10 1.509 1_555 1_555
C12 C11 1.374 1_555 1_555
C13 C12 1.473 1_555 1_555
C14 C1 1.550 1_555 1_555
C15 C1 1.526 1_555 1_555
C16 C15 1.551 1_555 1_555
C17 C15 1.576 1_555 1_555
C18 C12 1.444 1_555 1_555
C19 C8 1.510 1_555 1_555
C20 O1 1.415 1_555 1_555
C21 O5 1.346 1_555 1_555
C22 C21 1.438 1_555 1_555
C23 C22 1.381 1_555 1_555
C24 C23 1.323 1_555 1_555
C25 C24 1.367 1_555 1_555
C26 C25 1.322 1_555 1_555
C27 C22 1.343 1_555 1_555
C28 O7 1.340 1_555 1_555
C29 C28 1.466 1_555 1_555
C30 O10 1.349 1_555 1_555
C31 C30 1.502 1_555 1_555
C32 C31 1.513 1_555 1_555
C33 C32 1.549 1_555 1_555
C34 C33 1.357 1_555 1_555
C35 C34 1.365 1_555 1_555
C36 C35 1.326 1_555 1_555
C37 C36 1.393 1_555 1_555
C38 C33 1.381 1_555 1_555
C39 N1 1.335 1_555 1_555
C40 O14 1.417 1_555 1_555
C41 C40 1.498 1_555 1_555
C42 C40 1.523 1_555 1_555
C43 C40 1.418 1_555 1_555
H1 C20 1.012 1_555 1_555
H2 C20 0.978 1_555 1_555
H3 C29 1.028 1_555 1_555
H4 C29 0.986 1_555 1_555
H5 C29 1.008 1_555 1_555
H6 C3 1.048 1_555 1_555
H7 C2 1.037 1_555 1_555
H8 C23 0.991 1_555 1_555
H9 C24 0.989 1_555 1_555
H10 C25 0.946 1_555 1_555
H11 C26 1.027 1_555 1_555
H12 C27 0.975 1_555 1_555
H13 O2 0.876 1_555 1_555
H14 C14 1.000 1_555 1_555
H15 C14 0.999 1_555 1_555
H16 C13 1.024 1_555 1_555
H17 C31 1.007 1_555 1_555
H18 O12 0.848 1_555 1_555
H19 C32 1.051 1_555 1_555
H20 N1 0.901 1_555 1_555
H21 C42 0.985 1_555 1_555
H22 C42 0.981 1_555 1_555
H23 C42 1.003 1_555 1_555
H24 C41 0.994 1_555 1_555
H25 C41 0.984 1_555 1_555
H26 C41 0.985 1_555 1_555
H27 C43 0.982 1_555 1_555
H28 C43 1.021 1_555 1_555
H29 C34 0.994 1_555 1_555
H30 C35 1.012 1_555 1_555
H31 C36 0.988 1_555 1_555
H32 C38 0.966 1_555 1_555
H33 C16 0.991 1_555 1_555
H34 C16 1.035 1_555 1_555
H35 C16 0.964 1_555 1_555
H36 C17 1.010 1_555 1_555
H37 C17 1.000 1_555 1_555
H38 C17 0.952 1_555 1_555
H39 C10 1.019 1_555 1_555
H40 O9 0.882 1_555 1_555
H41 C7 1.059 1_555 1_555
H42 C6 1.051 1_555 1_555
H43 C6 1.010 1_555 1_555
H44 O3 0.881 1_555 1_555
H45 C19 1.009 1_555 1_555
H46 C19 1.015 1_555 1_555
H47 C19 0.984 1_555 1_555
H48 C18 1.023 1_555 1_555
H49 C18 0.991 1_555 1_555
H50 C18 0.995 1_555 1_555
O15 H51 1.019 1_555 1_555
H52 O15 0.887 1_555 1_555
C4 C20 1.511 1_555 1_555
C11 C15 1.483 1_555 1_555
C13 C14 1.488 1_555 1_555
C26 C27 1.342 1_555 1_555
C37 C38 1.362 1_555 1_555
#END

data_CSD_CIF_DILNET
_audit_creation_date 2013-11-07
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD DILNET
_database_code_depnum_ccdc_archive 'CCDC 940082'
_chemical_formula_sum 'C43 H53 N1 O14'
_chemical_formula_moiety
;
C43 H53 N1 O14
;
_journal_coden_Cambridge 1147
_journal_volume 13
_journal_year 2013
_journal_page_first 4402
_journal_name_full 'Cryst.Growth Des. '
loop_
_publ_author_name
"L.Vella-Zarb"
"R.Dinnebier"
"U.Baisch"
_chemical_name_systematic
;
4-Acetoxy-13-((3-((t-butoxycarbonyl)amino)-2-hydroxy-3-phenylpropanoyl)oxy)-1,
7,10-trihydroxy-9-oxo-5,20-epoxytax-11-en-2-yl benzoate
;
_chemical_name_common
;
Docetaxel; Taxotere; Docefrez; DrugBank: DB01248
;
_cell_volume   4273.931
_exptl_crystal_density_diffrn 1.251
_exptl_special_details
;
Docetaxel exhibits antitumour activity
powder data
Study temperature given as 383 K in CIF and 110 K in the paper
;
_diffrn_ambient_temperature 110
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.0287
_refine_ls_wR_factor_gt 0.0287
_symmetry_cell_setting orthorhombic
_symmetry_space_group_name_H-M 'P 21 21 21'
_symmetry_Int_Tables_number 19
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2-x,-y,1/2+z
3 1/2+x,1/2-y,-z
4 -x,1/2+y,1/2-z
_cell_length_a 8.6078(8)
_cell_length_b 12.9231(16)
_cell_length_c 38.421(5)
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
N 0.68
O 0.68
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
O1 O 0.67930 0.17260 0.10560
O2 O 0.09690 0.49980 0.12240
O3 O 0.69080 0.24590 0.21970
O4 O 0.30900 0.22950 0.22140
O5 O 0.32110 0.40120 0.08990
O6 O 0.16300 0.26260 0.07880
O7 O 0.61440 0.40170 0.09570
O8 O 0.82240 0.32600 0.06680
O9 O 0.30670 0.41820 0.25521
O10 O 0.50470 0.70660 0.16190
O11 O 0.59700 0.88250 0.18890
C1 C 0.21820 0.48360 0.14013
C2 C 0.29740 0.38320 0.12637
C3 C 0.46790 0.35510 0.14285
C4 C 0.58450 0.32160 0.11494
C5 C 0.73130 0.26570 0.12322
C6 C 0.77100 0.24560 0.16078
C7 C 0.66280 0.29170 0.18546
C8 C 0.48170 0.27360 0.17299
C9 C 0.38220 0.30060 0.20590
C10 C 0.38940 0.41680 0.22217
C11 C 0.33430 0.49460 0.20100
C12 C 0.42990 0.57400 0.19380
C13 C 0.38060 0.64770 0.17009
C14 C 0.32430 0.58660 0.13405
C15 C 0.17370 0.47490 0.17996
C16 C 0.09480 0.38050 0.18802
C17 C 0.05620 0.55110 0.18775
C18 C 0.58660 0.59520 0.20982
C19 C 0.45040 0.15060 0.16155
C20 C 0.54930 0.22770 0.09306
C21 C 0.25750 0.33240 0.06969
C22 C 0.27770 0.36260 0.03499
C23 C 0.38760 0.42910 0.02995
C24 C 0.41440 0.46160 0.00117
C25 C 0.32160 0.42380 -0.02720
C26 C 0.20770 0.35380 -0.02361
C27 C 0.18050 0.32150 0.00761
C28 C 0.75640 0.40830 0.08240
C29 C 0.83640 0.52710 0.08752
C30 C 0.49550 0.82190 0.16430
O12 O 0.31120 0.83700 0.10879
O13 O 0.47750 0.99730 0.02320
O14 O 0.32940 0.91040 0.06396
N1 N 0.52490 0.96600 0.08119
C31 C 0.44140 0.88010 0.12422
C32 C 0.54820 0.87920 0.09721
C33 C 0.70070 0.86830 0.10950
C34 C 0.79090 0.77060 0.10330
C35 C 0.94940 0.76200 0.11500
C36 C 1.02100 0.85010 0.13220
C37 C 0.92350 0.94980 0.13730
C38 C 0.76940 0.95360 0.12520
C39 C 0.43650 0.96720 0.05572
C40 C 0.26670 0.81990 0.03646
C41 C 0.34370 0.73360 0.05281
C42 C 0.31560 0.83980 -0.00280
C43 C 0.10040 0.80400 0.03861
H1 H 0.29400 0.69430 0.18040
H2 H 0.41900 0.56600 0.12070
H3 H 0.26400 0.63730 0.12000
H4 H 0.62400 0.52960 0.22470
H5 H 0.58100 0.65500 0.22420
H6 H 0.66000 0.61200 0.19100
H7 H 0.50500 0.43530 0.22720
H8 H 0.11500 0.54000 0.10700
H9 H 0.22400 0.32100 0.12880
H10 H 0.20800 0.41000 0.25060
H11 H -0.00900 0.38000 0.17550
H12 H 0.07900 0.37600 0.21270
H13 H 0.15400 0.32520 0.18120
H14 H -0.04900 0.52700 0.17640
H15 H 0.08600 0.61800 0.17960
H16 H 0.04400 0.55600 0.21220
H17 H 0.51000 0.42800 0.15320
H18 H 0.68500 0.36950 0.18680
H19 H 0.47600 0.10500 0.18060
H20 H 0.51700 0.13400 0.13960
H21 H 0.34400 0.13820 0.15620
H22 H 0.44800 0.19200 0.09840
H23 H 0.55700 0.24400 0.06870
H24 H 0.68800 0.29710 0.23930
H25 H 0.87400 0.27460 0.16520
H26 H 0.77500 0.16640 0.16440
H27 H 0.44500 0.45300 0.04800
H28 H 0.09800 0.27200 0.01160
H29 H 0.49300 0.50900 -0.00130
H30 H 0.14800 0.32970 -0.04240
H31 H 0.82800 0.56980 0.06560
H32 H 0.94900 0.51960 0.09370
H33 H 0.77900 0.56380 0.10650
H34 H 0.34100 0.44720 -0.04890
H35 H 0.42100 0.95270 0.12860
H36 H 0.25800 0.80900 0.12420
H37 H 0.52400 0.82330 0.08220
H38 H 0.54400 1.02630 0.09250
H39 H 0.74400 0.71330 0.09210
H40 H 0.71200 1.01370 0.12850
H41 H 1.01000 0.69600 0.11120
H42 H 0.96900 1.01280 0.14920
H43 H 1.13100 0.84470 0.14100
H44 H 0.23500 0.88100 -0.01380
H45 H 0.32300 0.77200 -0.01550
H46 H 0.42100 0.88300 -0.00360
H47 H 0.45800 0.74300 0.05120
H48 H 0.31200 0.66790 0.04180
H49 H 0.31200 0.73060 0.07700
H50 H 0.05600 0.79500 0.01410
H51 H 0.05000 0.86400 0.05050
H52 H 0.08500 0.74070 0.05170
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
O1 C5 1.451 1_555 1_555
O2 C1 1.264 1_555 1_555
O3 C7 1.463 1_555 1_555
O4 C9 1.263 1_555 1_555
O5 C2 1.435 1_555 1_555
O6 C21 1.264 1_555 1_555
O7 C4 1.298 1_555 1_555
O8 C28 1.347 1_555 1_555
O9 C10 1.456 1_555 1_555
O10 C13 1.349 1_555 1_555
O11 C30 1.507 1_555 1_555
C1 C2 1.558 1_555 1_555
C2 C3 1.639 1_555 1_555
C3 C4 1.531 1_555 1_555
C4 C5 1.490 1_555 1_555
C5 C6 1.506 1_555 1_555
C6 C7 1.457 1_555 1_555
C7 C8 1.648 1_555 1_555
C8 C3 1.570 1_555 1_555
C9 C8 1.567 1_555 1_555
C10 C9 1.628 1_555 1_555
C11 C10 1.377 1_555 1_555
C12 C11 1.344 1_555 1_555
C13 C12 1.385 1_555 1_555
C14 C1 1.631 1_555 1_555
C15 C1 1.582 1_555 1_555
C16 C15 1.430 1_555 1_555
C17 C15 1.443 1_555 1_555
C18 C12 1.508 1_555 1_555
C19 C8 1.671 1_555 1_555
C20 O1 1.411 1_555 1_555
C21 O5 1.301 1_555 1_555
C22 C21 1.400 1_555 1_555
C23 C22 1.293 1_555 1_555
C24 C23 1.205 1_555 1_555
C25 C24 1.437 1_555 1_555
C26 C25 1.341 1_555 1_555
C27 C22 1.445 1_555 1_555
C28 O7 1.328 1_555 1_555
C29 C28 1.694 1_555 1_555
C30 O10 1.495 1_555 1_555
O12 C31 1.385 1_555 1_555
O13 C39 1.355 1_555 1_555
O14 C39 1.220 1_555 1_555
N1 C32 1.295 1_555 1_555
C31 C30 1.776 1_555 1_555
C32 C31 1.386 1_555 1_555
C33 C32 1.402 1_555 1_555
C34 C33 1.501 1_555 1_555
C35 C34 1.441 1_555 1_555
C36 C35 1.454 1_555 1_555
C37 C36 1.550 1_555 1_555
C38 C33 1.389 1_555 1_555
C39 N1 1.240 1_555 1_555
C40 O14 1.666 1_555 1_555
C41 C40 1.441 1_555 1_555
C42 C40 1.587 1_555 1_555
C43 C40 1.449 1_555 1_555
H1 C13 1.037 1_555 1_555
H2 C14 0.999 1_555 1_555
H3 C14 0.995 1_555 1_555
H4 C18 1.072 1_555 1_555
H5 C18 0.951 1_555 1_555
H6 C18 0.984 1_555 1_555
H7 C10 1.041 1_555 1_555
H8 O2 0.803 1_555 1_555
H9 C2 1.027 1_555 1_555
H10 O9 0.874 1_555 1_555
H11 C16 1.015 1_555 1_555
H12 C16 0.960 1_555 1_555
H13 C16 0.916 1_555 1_555
H14 C17 1.052 1_555 1_555
H15 C17 0.955 1_555 1_555
H16 C17 0.947 1_555 1_555
H17 C3 1.085 1_555 1_555
H18 C7 1.025 1_555 1_555
H19 C19 0.965 1_555 1_555
H20 C19 1.042 1_555 1_555
H21 C19 0.952 1_555 1_555
H22 C20 1.008 1_555 1_555
H23 C20 0.962 1_555 1_555
H24 O3 1.003 1_555 1_555
H25 C6 0.977 1_555 1_555
H26 C6 1.033 1_555 1_555
H27 C23 0.906 1_555 1_555
H28 C27 0.968 1_555 1_555
H29 C24 0.918 1_555 1_555
H30 C26 0.939 1_555 1_555
H31 C29 1.009 1_555 1_555
H32 C29 1.003 1_555 1_555
H33 C29 1.000 1_555 1_555
H34 C25 0.902 1_555 1_555
H35 C31 0.969 1_555 1_555
H36 O12 0.831 1_555 1_555
H37 C32 0.948 1_555 1_555
H38 N1 0.907 1_555 1_555
H39 C34 0.947 1_555 1_555
H40 C38 0.929 1_555 1_555
H41 C35 1.010 1_555 1_555
H42 C37 1.013 1_555 1_555
H43 C36 1.008 1_555 1_555
H44 C42 0.971 1_555 1_555
H45 C42 1.005 1_555 1_555
H46 C42 1.066 1_555 1_555
H47 C41 0.993 1_555 1_555
H48 C41 0.987 1_555 1_555
H49 C41 0.969 1_555 1_555
H50 C43 1.023 1_555 1_555
H51 C43 0.999 1_555 1_555
H52 C43 0.969 1_555 1_555
C4 C20 1.507 1_555 1_555
C11 C15 1.622 1_555 1_555
C13 C14 1.666 1_555 1_555
C26 C27 1.291 1_555 1_555
C37 C38 1.406 1_555 1_555
#END

data_CSD_CIF_DIQHOC
_audit_creation_date 2013-11-08
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD DIQHOC
_database_code_depnum_ccdc_archive 'CCDC 936555'
_chemical_formula_sum 'C21 H21 Ce1 N2 O10'
_chemical_formula_moiety
;
1.5(C13 H7 N1 O4 2-),Ce1 3+,0.5(C3 H7 N1 O1),3.5(H2 O1)
;
_journal_coden_Cambridge 1295
_journal_volume 35
_journal_year 2013
_journal_page_first 221
_journal_name_full 'Inorg.Chem.Commun. '
loop_
_publ_author_name
"Yaguang Sun"
"Jian Li"
"Di Sun"
"Fu Ding"
"Shuju Wang"
"Zhenhe Xu"
"Zan Wang"
"P.F.Smet"
"K.W.Meert"
"D.Poelman"
_chemical_name_systematic
;
cerium sesqiukis(5-(pyridin-4-yl)isophthalate) N,N-dimethylformamide solvate 
hydrate
;
_cell_volume   2690.869
_exptl_crystal_density_diffrn 1.481
_diffrn_ambient_temperature 113
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.0322
_refine_ls_wR_factor_gt 0.0322
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 21/c'
_symmetry_Int_Tables_number 14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,1/2+y,1/2-z
3 -x,-y,-z
4 x,-1/2-y,-1/2+z
_cell_length_a 13.581(3)
_cell_length_b 14.939(3)
_cell_length_c 13.439(3)
_cell_angle_alpha 90
_cell_angle_beta 99.285(5)
_cell_angle_gamma 90
_cell_formula_units_Z 4
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
Ce 2.04
N 0.68
O 0.68
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Ce1 Ce 0.860864(13) 1.061154(12) 0.492775(13)
N1 N 0.3834(7) 0.9850(7) -0.1554(6)
O1 O 0.7201(7) 1.0742(6) 0.3374(8)
O2 O 0.6813(5) 1.0074(5) 0.4735(4)
O3 O 0.2015(3) 0.9522(3) 0.3383(2)
C1 C 0.6588(5) 1.0342(5) 0.3827(6)
C2 C 0.5551(5) 1.0170(5) 0.3278(5)
C3 C 0.5377(6) 1.0138(6) 0.2234(6)
H1 H 0.59270 1.02480 0.18710
C4 C 0.4416(6) 0.9981(6) 0.1702(5)
C5 C 0.3638(5) 0.9871(5) 0.2255(6)
H2 H 0.29850 0.97770 0.18920
C6 C 0.3749(19) 0.9890(17) 0.324(2)
C7 C 0.4764(5) 1.0059(5) 0.3812(5)
H3 H 0.48860 1.00950 0.45390
C8 C 0.2942(5) 0.9807(5) 0.3864(5)
C9 C 0.4220(6) 0.9932(6) 0.0592(6)
C10 C 0.4860(8) 1.0343(7) 0.0006(8)
H4 H 0.54600 1.06500 0.03250
C11 C 0.4650(9) 1.0247(9) -0.1051(8)
H5 H 0.51230 1.05160 -0.14330
C12 C 0.3222(8) 0.9456(8) -0.0983(7)
H6 H 0.26180 0.91710 -0.13270
C13 C 0.3374(7) 0.9483(6) 0.0069(7)
H7 H 0.29080 0.91820 0.04330
O4 O 0.3075(5) 0.9978(5) 0.4802(4)
O5 O 0.8553(2) 0.9337(2) 0.3774(3)
O6 O 1.0059(2) 0.8696(2) 0.3900(3)
O7 O 1.0692(2) 0.6704(3) 0.1187(3)
O8 O 0.9603(2) 0.56255(17) 0.0785(2)
N2 N 0.4220(3) 0.7282(3) 0.0489(4)
C14 C 0.9155(3) 0.8765(3) 0.3537(3)
C15 C 0.8756(3) 0.8102(3) 0.2723(3)
C16 C 0.7735(3) 0.8033(3) 0.2362(3)
H8 H 0.72810 0.84130 0.26290
C17 C 0.7376(3) 0.7419(3) 0.1619(3)
C18 C 0.8056(3) 0.6866(3) 0.1223(3)
H9 H 0.78200 0.64410 0.07140
C19 C 0.9075(3) 0.6941(3) 0.1575(3)
C20 C 0.9421(3) 0.7562(3) 0.2325(3)
H10 H 1.01170 0.76140 0.25630
C21 C 0.9835(3) 0.6389(3) 0.1159(3)
C22 C 0.6284(3) 0.7362(3) 0.1227(4)
C23 C 0.5929(4) 0.7166(3) 0.0214(4)
H11 H 0.63800 0.70620 -0.02450
C24 C 0.4901(4) 0.7126(3) -0.0110(4)
H12 H 0.46700 0.69800 -0.07960
C25 C 0.4571(3) 0.7475(4) 0.1453(5)
H13 H 0.41060 0.75830 0.18960
C26 C 0.5589(3) 0.7524(4) 0.1839(4)
H14 H 0.57990 0.76710 0.25290
O9 O 0.7772(2) 1.20638(19) 0.5220(3)
O10 O 0.2398(10) 0.764(1) 0.2594(11)
O11 O 1.1183(5) 0.6404(4) 0.4379(7)
N3 N 0.9601(6) 0.5873(5) 0.4063(6)
C27 C 1.0299(6) 0.6453(5) 0.4480(7)
C28 C 0.9805(8) 0.5121(6) 0.3396(6)
H15 H 1.05210 0.50940 0.33710
H16 H 0.94370 0.52190 0.27150
H17 H 0.95890 0.45570 0.36630
C29 C 0.8623(9) 0.5986(9) 0.4228(11)
H18 H 0.85840 0.65140 0.46530
H19 H 0.84130 0.54550 0.45670
H20 H 0.81840 0.60690 0.35810
O12? O 0.7381(9) 1.1060(6) 0.3382(9)
O13? O 0.5739(6) 0.9359(5) 0.3456(5)
O14? O 0.2197(8) 0.7938(8) 0.2068(9)
O15? O 0.3854(18) 1.0034(15) 0.3391(15)
N1B N 0.6166(7) 1.0150(7) 0.1554(6)
O1B O 0.2799(7) 0.9258(6) -0.3374(8)
O2B O 0.3187(5) 0.9926(5) -0.4735(4)
O3B O 0.7985(3) 1.0478(3) -0.3383(2)
C1B C 0.3412(5) 0.9658(5) -0.3827(6)
C2B C 0.4449(5) 0.9830(5) -0.3278(5)
C3B C 0.4623(6) 0.9862(6) -0.2234(6)
H1B H 0.40730 0.97520 -0.18710
C4B C 0.5584(6) 1.0019(6) -0.1702(5)
C5B C 0.6362(5) 1.0129(5) -0.2255(6)
H2B H 0.70150 1.02230 -0.18920
C6B C 0.6251(19) 1.0110(17) -0.324(2)
C7B C 0.5236(5) 0.9941(5) -0.3812(5)
H3B H 0.51140 0.99050 -0.45390
C8B C 0.7058(5) 1.0193(5) -0.3864(5)
C9B C 0.5780(6) 1.0068(6) -0.0592(6)
C10B C 0.5140(8) 0.9657(7) -0.0006(8)
H4B H 0.45400 0.93500 -0.03250
C11B C 0.5350(9) 0.9753(9) 0.1051(8)
H5B H 0.48770 0.94840 0.14330
C12B C 0.6778(8) 1.0544(8) 0.0983(7)
H6B H 0.73820 1.08290 0.13270
C13B C 0.6626(7) 1.0517(6) -0.0069(7)
H7B H 0.70920 1.08180 -0.04330
O4B O 0.6925(5) 1.0022(5) -0.4802(4)
N1B* N 0.6166(7) 1.0150(7) -0.8446(6)
O1B* O 0.2799(7) 0.9258(6) -1.3374(8)
O2B* O 0.3187(5) 0.9926(5) -1.4735(4)
O3B* O 0.7985(3) 1.0478(3) -1.3383(2)
C1B* C 0.3412(5) 0.9658(5) -1.3827(6)
C2B* C 0.4449(5) 0.9830(5) -1.3278(5)
C3B* C 0.4623(6) 0.9862(6) -1.2234(6)
H1B* H 0.40730 0.97520 -1.18710
C4B* C 0.5584(6) 1.0019(6) -1.1702(5)
C5B* C 0.6362(5) 1.0129(5) -1.2255(6)
H2B* H 0.70150 1.02230 -1.18920
C6B* C 0.6251(19) 1.0110(17) -1.324(2)
C7B* C 0.5236(5) 0.9941(5) -1.3812(5)
H3B* H 0.51140 0.99050 -1.45390
C8B* C 0.7058(5) 1.0193(5) -1.3864(5)
C9B* C 0.5780(6) 1.0068(6) -1.0592(6)
C10B* C 0.5140(8) 0.9657(7) -1.0006(8)
H4B* H 0.45400 0.93500 -1.03250
C11B* C 0.5350(9) 0.9753(9) -0.8949(8)
H5B* H 0.48770 0.94840 -0.85670
C12B* C 0.6778(8) 1.0544(8) -0.9017(7)
H6B* H 0.73820 1.08290 -0.86730
C13B* C 0.6626(7) 1.0517(6) -1.0069(7)
H7B* H 0.70920 1.08180 -1.04330
O4B* O 0.6925(5) 1.0022(5) -1.4802(4)
N1* N 0.3834(7) 0.9850(7) -1.1554(6)
O1* O 0.7201(7) 1.0742(6) -0.6626(8)
O2* O 0.6813(5) 1.0074(5) -0.5265(4)
O3* O 0.2015(3) 0.9522(3) -0.6617(2)
C1* C 0.6588(5) 1.0342(5) -0.6173(6)
C2* C 0.5551(5) 1.0170(5) -0.6722(5)
C3* C 0.5377(6) 1.0138(6) -0.7766(6)
H1* H 0.59270 1.02480 -0.81290
C4* C 0.4416(6) 0.9981(6) -0.8298(5)
C5* C 0.3638(5) 0.9871(5) -0.7745(6)
H2* H 0.29850 0.97770 -0.81080
C6* C 0.3749(19) 0.9890(17) -0.676(2)
C7* C 0.4764(5) 1.0059(5) -0.6188(5)
H3* H 0.48860 1.00950 -0.54610
C8* C 0.2942(5) 0.9807(5) -0.6136(5)
C9* C 0.4220(6) 0.9932(6) -0.9408(6)
C10* C 0.4860(8) 1.0343(7) -0.9994(8)
H4* H 0.54600 1.06500 -0.96750
C11* C 0.4650(9) 1.0247(9) -1.1051(8)
H5* H 0.51230 1.05160 -1.14330
C12* C 0.3222(8) 0.9456(8) -1.0983(7)
H6* H 0.26180 0.91710 -1.13270
C13* C 0.3374(7) 0.9483(6) -0.9931(7)
H7* H 0.29080 0.91820 -0.95670
O4* O 0.3075(5) 0.9978(5) -0.5198(4)
O2** O 0.6813(5) 1.0074(5) -1.5265(4)
O2B** O 0.3187(5) 0.9926(5) 0.5265(4)
O4** O 0.3075(5) 0.9978(5) -1.5198(4)
O4B** O 0.6925(5) 1.0022(5) 0.5198(4)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
N1 C11 1.340 1_555 1_555
O1 C1 1.259 1_555 1_555
O2 C1 1.274 1_555 1_555
O3 C8 1.386 1_555 1_555
C1 C2 1.503 1_555 1_555
C2 C3 1.386 1_555 1_555
C3 H1 0.970 1_555 1_555
C4 C3 1.403 1_555 1_555
C5 C4 1.396 1_555 1_555
H2 C5 0.951 1_555 1_555
C6 C5 1.308 1_555 1_555
C7 C2 1.390 1_555 1_555
H3 C7 0.966 1_555 1_555
C8 C6 1.489 1_555 1_555
C9 C4 1.474 1_555 1_555
C10 C9 1.405 1_555 1_555
H4 C10 0.972 1_555 1_555
C11 C10 1.410 1_555 1_555
H5 C11 0.972 1_555 1_555
C12 N1 1.353 1_555 1_555
H6 C12 0.972 1_555 1_555
C13 C9 1.415 1_555 1_555
H7 C13 0.971 1_555 1_555
O4 C8 1.270 1_555 1_555
O5 C14 1.259 1_555 1_555
O6 C14 1.250 1_555 1_555
O7 C21 1.250 1_555 1_555
O8 C21 1.266 1_555 1_555
N2 C24 1.341 1_555 1_555
C14 C15 1.510 1_555 1_555
C15 C16 1.397 1_555 1_555
C16 H8 0.950 1_555 1_555
C17 C16 1.385 1_555 1_555
C18 C17 1.406 1_555 1_555
H9 C18 0.950 1_555 1_555
C19 C18 1.393 1_555 1_555
C20 C15 1.381 1_555 1_555
H10 C20 0.951 1_555 1_555
C21 C19 1.498 1_555 1_555
C22 C17 1.494 1_555 1_555
C23 C22 1.400 1_555 1_555
H11 C23 0.950 1_555 1_555
C24 C23 1.395 1_555 1_555
H12 C24 0.950 1_555 1_555
C25 N2 1.338 1_555 1_555
H13 C25 0.949 1_555 1_555
C26 C22 1.370 1_555 1_555
H14 C26 0.951 1_555 1_555
O11 C27 1.232 1_555 1_555
N3 C27 1.339 1_555 1_555
C28 N3 1.491 1_555 1_555
H15 C28 0.979 1_555 1_555
H16 C28 0.980 1_555 1_555
H17 C28 0.979 1_555 1_555
C29 N3 1.392 1_555 1_555
H18 C29 0.980 1_555 1_555
H19 C29 0.980 1_555 1_555
H20 C29 0.980 1_555 1_555
N1B C11B 1.340 1_555 1_555
O1B C1B 1.259 1_555 1_555
O2B C1B 1.274 1_555 1_555
O3B C8B 1.386 1_555 1_555
C1B C2B 1.503 1_555 1_555
C2B C3B 1.386 1_555 1_555
C3B H1B 0.970 1_555 1_555
C4B C3B 1.403 1_555 1_555
C5B C4B 1.396 1_555 1_555
H2B C5B 0.951 1_555 1_555
C6B C5B 1.308 1_555 1_555
C7B C2B 1.390 1_555 1_555
H3B C7B 0.966 1_555 1_555
C8B C6B 1.489 1_555 1_555
C9B C4B 1.474 1_555 1_555
C10B C9B 1.405 1_555 1_555
H4B C10B 0.972 1_555 1_555
C11B C10B 1.410 1_555 1_555
H5B C11B 0.972 1_555 1_555
C12B N1B 1.353 1_555 1_555
H6B C12B 0.972 1_555 1_555
C13B C9B 1.415 1_555 1_555
H7B C13B 0.971 1_555 1_555
O4B C8B 1.270 1_555 1_555
N1B* C11B* 1.340 1_555 1_555
O1B* C1B* 1.259 1_555 1_555
O2B* C1B* 1.274 1_555 1_555
O3B* C8B* 1.386 1_555 1_555
C1B* C2B* 1.503 1_555 1_555
C2B* C3B* 1.386 1_555 1_555
C3B* H1B* 0.970 1_555 1_555
C4B* C3B* 1.403 1_555 1_555
C5B* C4B* 1.396 1_555 1_555
H2B* C5B* 0.951 1_555 1_555
C6B* C5B* 1.308 1_555 1_555
C7B* C2B* 1.390 1_555 1_555
H3B* C7B* 0.966 1_555 1_555
C8B* C6B* 1.489 1_555 1_555
C9B* C4B* 1.474 1_555 1_555
C10B* C9B* 1.405 1_555 1_555
H4B* C10B* 0.972 1_555 1_555
C11B* C10B* 1.410 1_555 1_555
H5B* C11B* 0.972 1_555 1_555
C12B* N1B* 1.353 1_555 1_555
H6B* C12B* 0.972 1_555 1_555
C13B* C9B* 1.415 1_555 1_555
H7B* C13B* 0.971 1_555 1_555
O4B* C8B* 1.270 1_555 1_555
N1* C11* 1.340 1_555 1_555
O1* C1* 1.259 1_555 1_555
O2* C1* 1.274 1_555 1_555
O3* C8* 1.386 1_555 1_555
C1* C2* 1.503 1_555 1_555
C2* C3* 1.386 1_555 1_555
C3* H1* 0.970 1_555 1_555
C4* C3* 1.403 1_555 1_555
C5* C4* 1.396 1_555 1_555
H2* C5* 0.951 1_555 1_555
C6* C5* 1.308 1_555 1_555
C7* C2* 1.390 1_555 1_555
H3* C7* 0.966 1_555 1_555
C8* C6* 1.489 1_555 1_555
C9* C4* 1.474 1_555 1_555
C10* C9* 1.405 1_555 1_555
H4* C10* 0.972 1_555 1_555
C11* C10* 1.410 1_555 1_555
H5* C11* 0.972 1_555 1_555
C12* N1* 1.353 1_555 1_555
H6* C12* 0.972 1_555 1_555
C13* C9* 1.415 1_555 1_555
H7* C13* 0.971 1_555 1_555
O4* C8* 1.270 1_555 1_555
C6 C7 1.488 1_555 1_555
C12 C13 1.396 1_555 1_555
C19 C20 1.394 1_555 1_555
C25 C26 1.398 1_555 1_555
C6B C7B 1.488 1_555 1_555
C12B C13B 1.396 1_555 1_555
C6B* C7B* 1.488 1_555 1_555
C12B* C13B* 1.396 1_555 1_555
C6* C7* 1.488 1_555 1_555
C12* C13* 1.396 1_555 1_555
#END

data_CSD_CIF_DIQHUI
_audit_creation_date 2013-11-08
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD DIQHUI
_database_code_depnum_ccdc_archive 'CCDC 936556'
_chemical_formula_sum 'C21 H21 N2 O10 Pr1'
_chemical_formula_moiety
;
1.5(C13 H7 N1 O4 2-),Pr1 3+,0.5(C3 H7 N1 O1),3.5(H2 O1)
;
_journal_coden_Cambridge 1295
_journal_volume 35
_journal_year 2013
_journal_page_first 221
_journal_name_full 'Inorg.Chem.Commun. '
loop_
_publ_author_name
"Yaguang Sun"
"Jian Li"
"Di Sun"
"Fu Ding"
"Shuju Wang"
"Zhenhe Xu"
"Zan Wang"
"P.F.Smet"
"K.W.Meert"
"D.Poelman"
_chemical_name_systematic
;
praseodymium sesqiukis(5-(pyridin-4-yl)isophthalate) N,N-dimethylformamide 
solvate hydrate
;
_cell_volume   2656.771
_exptl_crystal_density_diffrn 1.502
_diffrn_ambient_temperature 113
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.0327
_refine_ls_wR_factor_gt 0.0327
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 21/c'
_symmetry_Int_Tables_number 14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,1/2+y,1/2-z
3 -x,-y,-z
4 x,-1/2-y,-1/2+z
_cell_length_a 13.520(3)
_cell_length_b 14.845(3)
_cell_length_c 13.410(3)
_cell_angle_alpha 90
_cell_angle_beta 99.207(4)
_cell_angle_gamma 90
_cell_formula_units_Z 4
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
N 0.68
O 0.68
Pr 2.03
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Pr1 Pr 0.861188(13) 1.061174(13) 0.493615(14)
N1 N 0.3858(7) 0.9817(7) -0.1561(6)
O1 O 0.7209(8) 1.0765(6) 0.3388(9)
O2 O 0.6835(6) 1.0064(6) 0.4744(5)
O3 O 0.3076(6) 0.9971(6) 0.4807(5)
O4 O 0.2008(3) 0.9535(3) 0.3383(3)
C1 C 0.6606(5) 1.0347(6) 0.3835(6)
C2 C 0.5568(5) 1.0170(5) 0.3284(6)
C3 C 0.5397(6) 1.0139(6) 0.2236(6)
H1 H 0.59470 1.02490 0.18730
C4 C 0.4434(6) 0.9972(6) 0.1707(5)
C5 C 0.3650(5) 0.9859(5) 0.2258(6)
H2 H 0.29910 0.97840 0.18970
C6 C 0.378(2) 0.9849(12) 0.331(2)
C7 C 0.4779(5) 1.0052(5) 0.3826(6)
H3 H 0.49000 1.00890 0.45520
C8 C 0.2944(5) 0.9806(5) 0.3871(5)
C9 C 0.4243(6) 0.9919(6) 0.0591(6)
C10 C 0.4898(9) 1.0306(7) -0.0010(8)
H4 H 0.54980 1.06130 0.03100
C11 C 0.4683(9) 1.0222(9) -0.1057(8)
H5 H 0.51560 1.04910 -0.14380
C12 C 0.3232(8) 0.9444(7) -0.0987(7)
H6 H 0.26280 0.91580 -0.13310
C13 C 0.3398(7) 0.9472(6) 0.0071(6)
H7 H 0.29310 0.91710 0.04350
O5 O 0.8550(2) 0.9345(2) 0.3784(3)
O6 O 1.0063(2) 0.8697(2) 0.3902(3)
O7 O 1.0692(2) 0.6721(3) 0.1158(3)
O8 O 0.9610(2) 0.56193(19) 0.0778(2)
N2 N 0.4214(3) 0.7296(3) 0.0458(4)
C14 C 0.9150(3) 0.8772(3) 0.3533(4)
C15 C 0.8752(3) 0.8111(3) 0.2714(3)
C16 C 0.7728(3) 0.8049(3) 0.2349(3)
H8 H 0.72710 0.84280 0.26200
C17 C 0.7371(3) 0.7437(3) 0.1592(3)
C18 C 0.8050(3) 0.6879(3) 0.1199(3)
H9 H 0.78130 0.64520 0.06890
C19 C 0.9071(3) 0.6950(3) 0.1556(3)
C20 C 0.9418(3) 0.7571(3) 0.2316(4)
H10 H 1.01160 0.76210 0.25580
C21 C 0.9835(3) 0.6394(3) 0.1138(3)
C22 C 0.6275(3) 0.7380(3) 0.1201(4)
C23 C 0.5922(3) 0.7183(4) 0.0190(4)
H11 H 0.63790 0.70750 -0.02670
C24 C 0.4896(4) 0.7148(4) -0.0140(4)
H12 H 0.46670 0.70120 -0.08300
C25 C 0.4556(3) 0.7485(4) 0.1430(4)
H13 H 0.40850 0.75890 0.18720
C26 C 0.5576(3) 0.7537(4) 0.1819(4)
H14 H 0.57860 0.76800 0.25110
O9 O 0.7782(2) 1.2061(2) 0.5248(3)
O10 O 0.2425(9) 0.7611(10) 0.2628(10)
O11 O 1.1176(5) 0.6395(4) 0.4407(6)
N3 N 0.9605(6) 0.5867(5) 0.4048(6)
C27 C 1.0286(7) 0.6454(6) 0.4477(7)
C28 C 0.9860(9) 0.5091(7) 0.3412(7)
H15 H 1.05840 0.50850 0.34050
H16 H 0.95030 0.51600 0.27210
H17 H 0.96600 0.45250 0.36980
C29 C 0.8584(9) 0.5998(9) 0.4193(11)
H18 H 0.85430 0.65290 0.46200
H19 H 0.83530 0.54660 0.45220
H20 H 0.81600 0.60900 0.35370
O12? O 0.7401(9) 1.1067(7) 0.3383(9)
O13? O 0.5721(6) 0.9374(5) 0.3449(5)
O14? O 0.2202(7) 0.7928(7) 0.2102(9)
O15? O 0.382(2) 1.0093(12) 0.337(2)
N1B N 0.6142(7) 1.0183(7) 0.1561(6)
O1B O 0.2791(8) 0.9235(6) -0.3388(9)
O2B O 0.3165(6) 0.9936(6) -0.4744(5)
O3B O 0.6924(6) 1.0029(6) -0.4807(5)
O4B O 0.7992(3) 1.0465(3) -0.3383(3)
C1B C 0.3394(5) 0.9653(6) -0.3835(6)
C2B C 0.4432(5) 0.9830(5) -0.3284(6)
C3B C 0.4603(6) 0.9861(6) -0.2236(6)
H1B H 0.40530 0.97510 -0.18730
C4B C 0.5566(6) 1.0028(6) -0.1707(5)
C5B C 0.6350(5) 1.0141(5) -0.2258(6)
H2B H 0.70090 1.02160 -0.18970
C6B C 0.622(2) 1.0151(12) -0.331(2)
C7B C 0.5221(5) 0.9948(5) -0.3826(6)
H3B H 0.51000 0.99110 -0.45520
C8B C 0.7056(5) 1.0194(5) -0.3871(5)
C9B C 0.5757(6) 1.0081(6) -0.0591(6)
C10B C 0.5102(9) 0.9694(7) 0.0010(8)
H4B H 0.45020 0.93870 -0.03100
C11B C 0.5317(9) 0.9778(9) 0.1057(8)
H5B H 0.48440 0.95090 0.14380
C12B C 0.6768(8) 1.0556(7) 0.0987(7)
H6B H 0.73720 1.08420 0.13310
C13B C 0.6602(7) 1.0528(6) -0.0071(6)
H7B H 0.70690 1.08290 -0.04350
N1B* N 0.6142(7) 1.0183(7) -0.8439(6)
O1B* O 0.2791(8) 0.9235(6) -1.3388(9)
O2B* O 0.3165(6) 0.9936(6) -1.4744(5)
O3B* O 0.6924(6) 1.0029(6) -1.4807(5)
O4B* O 0.7992(3) 1.0465(3) -1.3383(3)
C1B* C 0.3394(5) 0.9653(6) -1.3835(6)
C2B* C 0.4432(5) 0.9830(5) -1.3284(6)
C3B* C 0.4603(6) 0.9861(6) -1.2236(6)
H1B* H 0.40530 0.97510 -1.18730
C4B* C 0.5566(6) 1.0028(6) -1.1707(5)
C5B* C 0.6350(5) 1.0141(5) -1.2258(6)
H2B* H 0.70090 1.02160 -1.18970
C6B* C 0.622(2) 1.0151(12) -1.331(2)
C7B* C 0.5221(5) 0.9948(5) -1.3826(6)
H3B* H 0.51000 0.99110 -1.45520
C8B* C 0.7056(5) 1.0194(5) -1.3871(5)
C9B* C 0.5757(6) 1.0081(6) -1.0591(6)
C10B* C 0.5102(9) 0.9694(7) -0.9990(8)
H4B* H 0.45020 0.93870 -1.03100
C11B* C 0.5317(9) 0.9778(9) -0.8943(8)
H5B* H 0.48440 0.95090 -0.85620
C12B* C 0.6768(8) 1.0556(7) -0.9013(7)
H6B* H 0.73720 1.08420 -0.86690
C13B* C 0.6602(7) 1.0528(6) -1.0071(6)
H7B* H 0.70690 1.08290 -1.04350
N1* N 0.3858(7) 0.9817(7) -1.1561(6)
O1* O 0.7209(8) 1.0765(6) -0.6612(9)
O2* O 0.6835(6) 1.0064(6) -0.5256(5)
O3* O 0.3076(6) 0.9971(6) -0.5193(5)
O4* O 0.2008(3) 0.9535(3) -0.6617(3)
C1* C 0.6606(5) 1.0347(6) -0.6165(6)
C2* C 0.5568(5) 1.0170(5) -0.6716(6)
C3* C 0.5397(6) 1.0139(6) -0.7764(6)
H1* H 0.59470 1.02490 -0.81270
C4* C 0.4434(6) 0.9972(6) -0.8293(5)
C5* C 0.3650(5) 0.9859(5) -0.7742(6)
H2* H 0.29910 0.97840 -0.81030
C6* C 0.378(2) 0.9849(12) -0.669(2)
C7* C 0.4779(5) 1.0052(5) -0.6174(6)
H3* H 0.49000 1.00890 -0.54480
C8* C 0.2944(5) 0.9806(5) -0.6129(5)
C9* C 0.4243(6) 0.9919(6) -0.9409(6)
C10* C 0.4898(9) 1.0306(7) -1.0010(8)
H4* H 0.54980 1.06130 -0.96900
C11* C 0.4683(9) 1.0222(9) -1.1057(8)
H5* H 0.51560 1.04910 -1.14380
C12* C 0.3232(8) 0.9444(7) -1.0987(7)
H6* H 0.26280 0.91580 -1.13310
C13* C 0.3398(7) 0.9472(6) -0.9929(6)
H7* H 0.29310 0.91710 -0.95650
O2** O 0.6835(6) 1.0064(6) -1.5256(5)
O2B** O 0.3165(6) 0.9936(6) 0.5256(5)
O3** O 0.3076(6) 0.9971(6) -1.5193(5)
O3B** O 0.6924(6) 1.0029(6) 0.5193(5)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
N1 C11 1.349 1_555 1_555
O1 C1 1.251 1_555 1_555
O2 C1 1.280 1_555 1_555
O3 C8 1.263 1_555 1_555
O4 C8 1.388 1_555 1_555
C1 C2 1.501 1_555 1_555
C2 C3 1.388 1_555 1_555
C3 H1 0.966 1_555 1_555
C4 C3 1.402 1_555 1_555
C5 C4 1.396 1_555 1_555
H2 C5 0.950 1_555 1_555
C6 C5 1.394 1_555 1_555
C7 C2 1.395 1_555 1_555
H3 C7 0.963 1_555 1_555
C8 C6 1.456 1_555 1_555
C9 C4 1.479 1_555 1_555
C10 C9 1.411 1_555 1_555
H4 C10 0.969 1_555 1_555
C11 C10 1.393 1_555 1_555
H5 C11 0.966 1_555 1_555
C12 N1 1.351 1_555 1_555
H6 C12 0.969 1_555 1_555
C13 C9 1.406 1_555 1_555
H7 C13 0.967 1_555 1_555
O5 C14 1.258 1_555 1_555
O6 C14 1.259 1_555 1_555
O7 C21 1.253 1_555 1_555
O8 C21 1.265 1_555 1_555
N2 C24 1.333 1_555 1_555
C14 C15 1.506 1_555 1_555
C15 C16 1.396 1_555 1_555
C16 H8 0.950 1_555 1_555
C17 C16 1.390 1_555 1_555
C18 C17 1.401 1_555 1_555
H9 C18 0.950 1_555 1_555
C19 C18 1.391 1_555 1_555
C20 C15 1.376 1_555 1_555
H10 C20 0.950 1_555 1_555
C21 C19 1.499 1_555 1_555
C22 C17 1.493 1_555 1_555
C23 C22 1.394 1_555 1_555
H11 C23 0.951 1_555 1_555
C24 C23 1.388 1_555 1_555
H12 C24 0.949 1_555 1_555
C25 N2 1.341 1_555 1_555
H13 C25 0.949 1_555 1_555
C26 C22 1.373 1_555 1_555
H14 C26 0.950 1_555 1_555
O11 C27 1.225 1_555 1_555
N3 C27 1.330 1_555 1_555
C28 N3 1.506 1_555 1_555
H15 C28 0.980 1_555 1_555
H16 C28 0.979 1_555 1_555
H17 C28 0.979 1_555 1_555
C29 N3 1.438 1_555 1_555
H18 C29 0.981 1_555 1_555
H19 C29 0.980 1_555 1_555
H20 C29 0.980 1_555 1_555
N1B C11B 1.349 1_555 1_555
O1B C1B 1.251 1_555 1_555
O2B C1B 1.280 1_555 1_555
O3B C8B 1.263 1_555 1_555
O4B C8B 1.388 1_555 1_555
C1B C2B 1.501 1_555 1_555
C2B C3B 1.388 1_555 1_555
C3B H1B 0.966 1_555 1_555
C4B C3B 1.402 1_555 1_555
C5B C4B 1.396 1_555 1_555
H2B C5B 0.950 1_555 1_555
C6B C5B 1.394 1_555 1_555
C7B C2B 1.395 1_555 1_555
H3B C7B 0.963 1_555 1_555
C8B C6B 1.456 1_555 1_555
C9B C4B 1.479 1_555 1_555
C10B C9B 1.411 1_555 1_555
H4B C10B 0.969 1_555 1_555
C11B C10B 1.393 1_555 1_555
H5B C11B 0.966 1_555 1_555
C12B N1B 1.351 1_555 1_555
H6B C12B 0.969 1_555 1_555
C13B C9B 1.406 1_555 1_555
H7B C13B 0.967 1_555 1_555
N1B* C11B* 1.349 1_555 1_555
O1B* C1B* 1.251 1_555 1_555
O2B* C1B* 1.280 1_555 1_555
O3B* C8B* 1.263 1_555 1_555
O4B* C8B* 1.388 1_555 1_555
C1B* C2B* 1.501 1_555 1_555
C2B* C3B* 1.388 1_555 1_555
C3B* H1B* 0.966 1_555 1_555
C4B* C3B* 1.402 1_555 1_555
C5B* C4B* 1.396 1_555 1_555
H2B* C5B* 0.950 1_555 1_555
C6B* C5B* 1.394 1_555 1_555
C7B* C2B* 1.395 1_555 1_555
H3B* C7B* 0.963 1_555 1_555
C8B* C6B* 1.456 1_555 1_555
C9B* C4B* 1.479 1_555 1_555
C10B* C9B* 1.411 1_555 1_555
H4B* C10B* 0.969 1_555 1_555
C11B* C10B* 1.393 1_555 1_555
H5B* C11B* 0.966 1_555 1_555
C12B* N1B* 1.351 1_555 1_555
H6B* C12B* 0.969 1_555 1_555
C13B* C9B* 1.406 1_555 1_555
H7B* C13B* 0.967 1_555 1_555
N1* C11* 1.349 1_555 1_555
O1* C1* 1.251 1_555 1_555
O2* C1* 1.280 1_555 1_555
O3* C8* 1.263 1_555 1_555
O4* C8* 1.388 1_555 1_555
C1* C2* 1.501 1_555 1_555
C2* C3* 1.388 1_555 1_555
C3* H1* 0.966 1_555 1_555
C4* C3* 1.402 1_555 1_555
C5* C4* 1.396 1_555 1_555
H2* C5* 0.950 1_555 1_555
C6* C5* 1.394 1_555 1_555
C7* C2* 1.395 1_555 1_555
H3* C7* 0.963 1_555 1_555
C8* C6* 1.456 1_555 1_555
C9* C4* 1.479 1_555 1_555
C10* C9* 1.411 1_555 1_555
H4* C10* 0.969 1_555 1_555
C11* C10* 1.393 1_555 1_555
H5* C11* 0.966 1_555 1_555
C12* N1* 1.351 1_555 1_555
H6* C12* 0.969 1_555 1_555
C13* C9* 1.406 1_555 1_555
H7* C13* 0.967 1_555 1_555
C6 C7 1.447 1_555 1_555
C12 C13 1.401 1_555 1_555
C19 C20 1.398 1_555 1_555
C25 C26 1.396 1_555 1_555
C6B C7B 1.447 1_555 1_555
C12B C13B 1.401 1_555 1_555
C6B* C7B* 1.447 1_555 1_555
C12B* C13B* 1.401 1_555 1_555
C6* C7* 1.447 1_555 1_555
C12* C13* 1.401 1_555 1_555
#END

data_CSD_CIF_DOYBOJ
_audit_creation_date 2009-10-09
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD DOYBOJ
_database_code_depnum_ccdc_archive 'CCDC 698240'
_chemical_formula_sum 'C28 H48 Cl2 N4 O11 Zn2'
_chemical_formula_moiety
;
C26 H34 Cl2 N4 O6 Zn2,2(C1 H4 O1),3(H2 O1)
;
_journal_coden_Cambridge 9
_journal_volume 48
_journal_year 2009
_journal_page_first 2993
_journal_name_full 'Inorg.Chem. '
loop_
_publ_author_name
"S.Khatua"
"Shin Hei Choi"
"Junseong Lee"
"Kibong Kim"
"Youngkyu Do"
"D.G.Churchill"
_chemical_name_systematic
;
bis(μ₂-6-Ammonio-2-((2-oxybenzylidene)amino)hexanoato-N,O,O,O')-dichloro-di
-zinc methanol solvate trihydrate
;
_cell_volume   1733.595
_exptl_crystal_colour 'colorless'
_exptl_crystal_density_diffrn 1.568
_exptl_special_details
;
fluorescent

;
_exptl_crystal_description 'plate'
_exptl_crystal_preparation 'water/methanol'
_diffrn_ambient_temperature 296
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.0442
_refine_ls_wR_factor_gt 0.0442
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'C 2'
_symmetry_Int_Tables_number 5
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y,-z
3 1/2+x,1/2+y,z
4 1/2-x,1/2+y,-z
_cell_length_a 18.3133(13)
_cell_length_b 8.4505(7)
_cell_length_c 11.2021(8)
_cell_angle_alpha 90
_cell_angle_beta 90.115(6)
_cell_angle_gamma 90
_cell_formula_units_Z 2
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
Cl 0.99
N 0.68
O 0.68
Zn 1.22
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C 0.6207(2) 0.8315(9) 0.3771(4)
C2 C 0.6247(3) 0.8865(6) 0.2593(5)
H1 H 0.58500 0.93990 0.22670
C3 C 0.6869(3) 0.8632(10) 0.1898(5)
H2 H 0.68800 0.89930 0.11140
C4 C 0.7476(3) 0.7853(7) 0.2383(6)
H3 H 0.78930 0.76950 0.19260
C5 C 0.7447(3) 0.7329(8) 0.3533(6)
H4 H 0.78490 0.68000 0.38460
C6 C 0.6837(3) 0.7555(7) 0.4258(5)
C7 C 0.6873(3) 0.6947(8) 0.5476(5)
H5 H 0.72720 0.63140 0.56670
C8 C 0.6508(3) 0.6422(7) 0.7447(5)
H6 H 0.68020 0.54630 0.73480
C9 C 0.5752(3) 0.5990(8) 0.7921(5)
C10 C 0.6877(3) 0.7535(7) 0.8343(5)
H7 H 0.65720 0.84620 0.84480
H8 H 0.69100 0.70020 0.91090
C11 C 0.7639(3) 0.8073(7) 0.7978(5)
H9 H 0.76060 0.86890 0.72490
H10 H 0.79390 0.71520 0.78150
C12 C 0.8004(3) 0.9071(8) 0.8948(5)
H11 H 0.76860 0.99510 0.91410
H12 H 0.80560 0.84300 0.96610
C13 C 0.8753(3) 0.9724(8) 0.8611(6)
H13 H 0.87060 1.03390 0.78840
H14 H 0.89180 1.04310 0.92380
C14 C 0.91387(9) 0.8773(2) 0.5332(2)
H15 H 0.88520 0.96220 0.56550
H16 H 0.90040 0.86010 0.45140
H17 H 0.96470 0.90430 0.53760
N1 N 0.64119(9) 0.7198(2) 0.63050(16)
N2 N 0.93122(13) 0.8472(3) 0.8427(2)
H18 H 0.97100 0.89940 0.87170
H19 H 0.92310 0.78680 0.90890
H20 H 0.92930 0.79030 0.77790
O1 O 0.5597(1) 0.8525(2) 0.43941(16)
O2 O 0.52211(8) 0.6871(2) 0.76058(16)
O3 O 0.50000(9) 0.8327(2) 1.00000(15)
H21 H 0.51550 0.78690 1.07670
O4 O 0.57008(8) 0.4872(2) 0.86408(16)
O5 O 0.90760(13) 0.6074(3) 1.0191(2)
H22 H 0.91310 0.61340 1.09610
H23 H 0.92750 0.51020 1.00300
O6 O 0.90198(9) 0.7481(2) 0.5948(2)
H24 H 0.94030 0.69900 0.60230
Zn1 Zn 0.54469(3) 0.84668(8) 0.62294(5)
Cl1 Cl 0.56344(9) 1.0951(2) 0.69656(16)
C1A C 0.3793(2) 0.8315(9) 0.6229(4)
C2A C 0.3753(3) 0.8865(6) 0.7407(5)
H1A H 0.41500 0.93990 0.77330
C3A C 0.3131(3) 0.8632(10) 0.8102(5)
H2A H 0.31200 0.89930 0.88860
C4A C 0.2524(3) 0.7853(7) 0.7617(6)
H3A H 0.21070 0.76950 0.80740
C5A C 0.2553(3) 0.7329(8) 0.6467(6)
H4A H 0.21510 0.68000 0.61540
C6A C 0.3163(3) 0.7555(7) 0.5742(5)
C7A C 0.3127(3) 0.6947(8) 0.4524(5)
H5A H 0.27280 0.63140 0.43330
C8A C 0.3492(3) 0.6422(7) 0.2553(5)
H6A H 0.31980 0.54630 0.26520
C9A C 0.4248(3) 0.5990(8) 0.2079(5)
C10A C 0.3123(3) 0.7535(7) 0.1657(5)
H7A H 0.34280 0.84620 0.15520
H8A H 0.30900 0.70020 0.08910
C11A C 0.2361(3) 0.8073(7) 0.2022(5)
H9A H 0.23940 0.86890 0.27510
H10A H 0.20610 0.71520 0.21850
C12A C 0.1996(3) 0.9071(8) 0.1052(5)
H11A H 0.23140 0.99510 0.08590
H12A H 0.19440 0.84300 0.03390
C13A C 0.1247(3) 0.9724(8) 0.1389(6)
H13A H 0.12940 1.03390 0.21160
H14A H 0.10820 1.04310 0.07620
N1A N 0.35881(9) 0.7198(2) 0.36950(16)
N2A N 0.06878(13) 0.8472(3) 0.1573(2)
H18A H 0.02900 0.89940 0.12830
H19A H 0.07690 0.78680 0.09110
H20A H 0.07070 0.79030 0.22210
O1A O 0.4403(1) 0.8525(2) 0.56059(16)
O2A O 0.47789(8) 0.6871(2) 0.23942(16)
H21A H 0.48450 0.78690 0.92330
O4A O 0.42992(8) 0.4872(2) 0.13592(16)
Zn1A Zn 0.45531(3) 0.84668(8) 0.37706(5)
Cl1A Cl 0.43656(9) 1.0951(2) 0.30344(16)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
C1 C2 1.401 1_555 1_555
C2 H1 0.930 1_555 1_555
C3 C2 1.395 1_555 1_555
H2 C3 0.930 1_555 1_555
C4 C3 1.401 1_555 1_555
H3 C4 0.930 1_555 1_555
C5 C4 1.363 1_555 1_555
H4 C5 0.929 1_555 1_555
C6 C1 1.428 1_555 1_555
C7 C6 1.459 1_555 1_555
H5 C7 0.930 1_555 1_555
C8 H6 0.979 1_555 1_555
C9 C8 1.528 1_555 1_555
C10 C8 1.532 1_555 1_555
H7 C10 0.969 1_555 1_555
H8 C10 0.971 1_555 1_555
C11 C10 1.524 1_555 1_555
H9 C11 0.970 1_555 1_555
H10 C11 0.970 1_555 1_555
C12 C11 1.528 1_555 1_555
H11 C12 0.969 1_555 1_555
H12 C12 0.970 1_555 1_555
C13 C12 1.527 1_555 1_555
H13 C13 0.970 1_555 1_555
H14 C13 0.970 1_555 1_555
C14 H15 0.960 1_555 1_555
H16 C14 0.960 1_555 1_555
H17 C14 0.960 1_555 1_555
N1 C7 1.274 1_555 1_555
N2 C13 1.487 1_555 1_555
H18 N2 0.911 1_555 1_555
H19 N2 0.913 1_555 1_555
H20 N2 0.871 1_555 1_555
O1 C1 1.330 1_555 1_555
O2 C9 1.274 1_555 1_555
O3 H21 0.984 1_555 1_555
O4 C9 1.246 1_555 1_555
O5 H22 0.870 1_555 1_555
H23 O5 0.917 1_555 1_555
O6 C14 1.310 1_555 1_555
H24 O6 0.819 1_555 1_555
Zn1 N1 2.069 1_555 1_555
Cl1 Zn1 2.281 1_555 1_555
C1A C2A 1.401 1_555 1_555
C2A H1A 0.930 1_555 1_555
C3A C2A 1.395 1_555 1_555
H2A C3A 0.930 1_555 1_555
C4A C3A 1.401 1_555 1_555
H3A C4A 0.930 1_555 1_555
C5A C4A 1.363 1_555 1_555
H4A C5A 0.929 1_555 1_555
C6A C1A 1.428 1_555 1_555
C7A C6A 1.459 1_555 1_555
H5A C7A 0.930 1_555 1_555
C8A H6A 0.979 1_555 1_555
C9A C8A 1.528 1_555 1_555
C10A C8A 1.532 1_555 1_555
H7A C10A 0.969 1_555 1_555
H8A C10A 0.971 1_555 1_555
C11A C10A 1.524 1_555 1_555
H9A C11A 0.970 1_555 1_555
H10A C11A 0.970 1_555 1_555
C12A C11A 1.528 1_555 1_555
H11A C12A 0.969 1_555 1_555
H12A C12A 0.970 1_555 1_555
C13A C12A 1.527 1_555 1_555
H13A C13A 0.970 1_555 1_555
H14A C13A 0.970 1_555 1_555
N1A C7A 1.274 1_555 1_555
N2A C13A 1.487 1_555 1_555
H18A N2A 0.911 1_555 1_555
H19A N2A 0.913 1_555 1_555
H20A N2A 0.871 1_555 1_555
O1A Zn1 2.035 1_555 1_555
O2A C9A 1.274 1_555 1_555
H21A O3 0.984 1_555 1_555
O4A C9A 1.246 1_555 1_555
Zn1A O1 2.035 1_555 1_555
Cl1A Zn1A 2.281 1_555 1_555
C5 C6 1.396 1_555 1_555
C8 N1 1.448 1_555 1_555
O1 Zn1 2.075 1_555 1_555
O2 Zn1 2.090 1_555 1_555
C1A O1A 1.330 1_555 1_555
C5A C6A 1.396 1_555 1_555
C8A N1A 1.448 1_555 1_555
N1A Zn1A 2.069 1_555 1_555
O1A Zn1A 2.075 1_555 1_555
O2A Zn1A 2.090 1_555 1_555
#END

data_CSD_CIF_DUFPUR
_audit_creation_date 2015-03-05
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD DUFPUR
_database_code_depnum_ccdc_archive 'CCDC 1052360'
_chemical_formula_sum 'C57.5 H63 B1 Cl1 F24 N1 O7 P4 W2'
_chemical_formula_moiety
;
C25 H50 N1 O7 P4 W2 1+,C32 H12 B1 F24 1-,0.5(C1 H2 Cl2)
;
_journal_coden_Cambridge 155
_journal_volume 369
_journal_year 2011
_journal_page_first 19
_journal_name_full 'Inorg.Chim.Acta '
loop_
_publ_author_name
"C.Khosla"
"A.B.Jackson"
"P.S.White"
"J.L.Templeton"
_chemical_name_systematic
;
(μ-nitrido)-bis(acetylacetonato)-tricarbonyl-tetrakis(trimethylphosphine)-tun
gsten(ii)-tungsten(iv) tetrakis(3,5-bis(trifluoromethyl)phenyl)borate 
dichloromethane solvate
;
_cell_volume   7129.243
_exptl_crystal_colour 'red'
_exptl_crystal_density_diffrn 1.746
_exptl_crystal_description 'block'
_diffrn_ambient_temperature 100
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.0324
_refine_ls_wR_factor_gt 0.0324
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 21/c'
_symmetry_Int_Tables_number 14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,1/2+y,1/2-z
3 -x,-y,-z
4 x,-1/2-y,-1/2+z
_cell_length_a 14.3007(5)
_cell_length_b 19.3995(7)
_cell_length_c 25.9122(9)
_cell_angle_alpha 90
_cell_angle_beta 97.376(2)
_cell_angle_gamma 90
_cell_formula_units_Z 4
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
B 0.83
Cl 0.99
F 0.64
N 0.68
O 0.68
P 1.05
W 1.62
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
W1 W 0.243497(9) 0.633436(7) 0.347846(5)
W2 W 0.423155(9) 0.485734(7) 0.344919(5)
P1 P 0.16654(7) 0.73959(5) 0.37858(4)
P2 P 0.19234(7) 0.57673(5) 0.26331(4)
P3 P 0.53931(7) 0.55840(5) 0.30296(4)
P4 P 0.32904(7) 0.39469(5) 0.38453(4)
C1 C 0.1104(3) 0.6087(2) 0.34350(14)
O1 O 0.03189(19) 0.59387(17) 0.34542(12)
C2 C 0.2542(3) 0.6992(2) 0.29193(15)
O2 O 0.2642(2) 0.74122(16) 0.26071(12)
O3 O 0.24348(18) 0.59542(13) 0.42606(9)
C3 C 0.2937(3) 0.6118(2) 0.46874(14)
C4 C 0.3709(3) 0.6559(2) 0.47266(16)
H1 H 0.40010 0.66750 0.50660
C5 C 0.4086(3) 0.68420(19) 0.43058(16)
O4 O 0.37234(17) 0.67884(13) 0.3829(1)
C6 C 0.2642(4) 0.5801(3) 0.51699(16)
H2 H 0.20650 0.60260 0.52520
H3 H 0.31450 0.58630 0.54610
H4 H 0.25230 0.53080 0.51120
C7 C 0.5002(3) 0.7218(2) 0.43914(18)
H5 H 0.55210 0.68900 0.43870
H6 H 0.50610 0.74520 0.47290
H7 H 0.50250 0.75590 0.41150
C8 C 0.0799(3) 0.7790(3) 0.3304(2)
H8 H 0.05250 0.81930 0.34560
H9 H 0.03000 0.74560 0.31920
H10 H 0.11040 0.79340 0.30040
C9 C 0.1025(4) 0.7275(3) 0.43432(19)
H11 H 0.14620 0.71200 0.46430
H12 H 0.05320 0.69270 0.42590
H13 H 0.07360 0.77120 0.44270
C10 C 0.2450(3) 0.8107(2) 0.3990(2)
H14 H 0.28130 0.82300 0.37080
H15 H 0.28830 0.79700 0.42980
H16 H 0.20790 0.85060 0.40770
C11 C 0.1586(3) 0.4869(2) 0.26790(16)
H17 H 0.13620 0.46930 0.23310
H18 H 0.10810 0.48310 0.29000
H19 H 0.21320 0.46000 0.28310
C12 C 0.2782(3) 0.5735(2) 0.21752(14)
H20 H 0.33490 0.54950 0.23350
H21 H 0.29470 0.62060 0.20830
H22 H 0.25130 0.54880 0.18610
C13 C 0.0911(3) 0.6143(3) 0.22346(16)
H23 H 0.10300 0.66330 0.21770
H24 H 0.03500 0.60950 0.24130
H25 H 0.08060 0.59040 0.18990
N1 N 0.3367(2) 0.54965(15) 0.34363(11)
C14 C 0.4845(2) 0.51798(18) 0.41443(14)
O5 O 0.5252(2) 0.53651(15) 0.45314(11)
O6 O 0.54039(18) 0.41262(13) 0.35575(10)
C15 C 0.5648(3) 0.36547(19) 0.32473(16)
C16 C 0.5153(3) 0.3494(2) 0.27705(16)
H26 H 0.53900 0.31280 0.25810
C17 C 0.4333(3) 0.3821(2) 0.25417(14)
O7 O 0.39278(19) 0.43257(14) 0.27447(10)
C18 C 0.6541(3) 0.3275(2) 0.34466(18)
H27 H 0.70730 0.35980 0.34820
H28 H 0.66530 0.29090 0.32010
H29 H 0.64780 0.30720 0.37870
C19 C 0.3843(4) 0.3597(2) 0.20147(16)
H30 H 0.31960 0.34540 0.20490
H31 H 0.41860 0.32100 0.18850
H32 H 0.38290 0.39830 0.17700
C20 C 0.5053(3) 0.6475(2) 0.28913(19)
H33 H 0.48680 0.66890 0.32050
H34 H 0.45220 0.64890 0.26120
H35 H 0.55880 0.67270 0.27820
C21 C 0.6502(3) 0.5664(3) 0.34504(18)
H36 H 0.69320 0.59580 0.32820
H37 H 0.67840 0.52070 0.35150
H38 H 0.63900 0.58720 0.37820
C22 C 0.5745(3) 0.5286(2) 0.24184(16)
H39 H 0.62180 0.56010 0.23090
H40 H 0.51930 0.52740 0.21520
H41 H 0.60150 0.48230 0.24650
C23 C 0.2805(3) 0.3243(2) 0.34298(16)
H42 H 0.24660 0.29240 0.36330
H43 H 0.33180 0.29980 0.32920
H44 H 0.23690 0.34290 0.31410
C24 C 0.2277(3) 0.4264(2) 0.41288(18)
H45 H 0.18140 0.44540 0.38540
H46 H 0.24790 0.46260 0.43830
H47 H 0.19920 0.38850 0.43030
C25 C 0.3971(3) 0.3487(2) 0.43782(15)
H48 H 0.41350 0.38020 0.46710
H49 H 0.45490 0.33060 0.42620
H50 H 0.35950 0.31040 0.44880
B1 B 0.1984(3) 0.0737(2) 0.40152(14)
C26 C 0.3133(2) 0.06450(18) 0.41121(12)
C27 C 0.3586(2) 0.00053(18) 0.41954(13)
H51 H 0.32180 -0.03910 0.42430
C28 C 0.4558(2) -0.00672(18) 0.42105(13)
C29 C 0.5122(2) 0.04858(18) 0.41261(13)
H52 H 0.57840 0.04330 0.41340
C30 C 0.4694(2) 0.11235(18) 0.40289(13)
C31 C 0.3728(2) 0.12017(17) 0.40325(13)
H53 H 0.34590 0.16480 0.39790
C32 C 0.4978(3) -0.0774(2) 0.42933(16)
C33 C 0.5284(3) 0.1731(2) 0.39264(15)
F1 F 0.4757(2) -0.11756(13) 0.38744(10)
F2 F 0.59061(18) -0.07746(14) 0.43852(15)
F3 F 0.4651(2) -0.11109(13) 0.46816(10)
F4 F 0.60166(17) 0.15607(13) 0.36815(11)
F5 F 0.5644(2) 0.20562(15) 0.43596(10)
F6 F 0.48006(17) 0.22104(13) 0.36289(11)
C34 C 0.1771(2) 0.07249(18) 0.33768(13)
C35 C 0.1813(2) 0.13221(17) 0.30797(13)
H54 H 0.19280 0.17500 0.32540
C36 C 0.1694(2) 0.13145(18) 0.25381(13)
C37 C 0.1538(2) 0.07023(19) 0.22664(13)
H55 H 0.14470 0.06960 0.18970
C38 C 0.1520(2) 0.00991(19) 0.25497(14)
C39 C 0.1632(2) 0.01091(18) 0.30922(13)
H56 H 0.16130 -0.03140 0.32750
C40 C 0.1774(3) 0.1981(2) 0.22595(14)
C41 C 0.1376(3) -0.0585(2) 0.22770(15)
F7 F 0.26782(18) 0.22017(14) 0.23046(12)
F8 F 0.13018(17) 0.24970(12) 0.24535(9)
F9 F 0.1472(2) 0.19411(14) 0.17553(9)
F10 F 0.1384(3) -0.05342(15) 0.17648(10)
F11 F 0.05805(19) -0.08879(14) 0.23597(12)
F12 F 0.2057(2) -0.10338(14) 0.24411(12)
C42 C 0.1417(2) 0.01250(18) 0.42804(13)
C43 C 0.0525(2) -0.00974(18) 0.40593(13)
H57 H 0.02610 0.00930 0.37350
C44 C 0.0007(2) -0.05871(19) 0.42959(13)
C45 C 0.0368(2) -0.08856(18) 0.47660(13)
H58 H 0.00190 -0.12200 0.49280
C46 C 0.1257(2) -0.06794(18) 0.49911(13)
C47 C 0.1767(2) -0.01824(18) 0.47560(13)
H59 H 0.23690 -0.00480 0.49230
C48 C -0.0932(3) -0.0818(2) 0.40313(14)
C49 C 0.1685(3) -0.1027(2) 0.54787(15)
F13 F -0.1289(3) -0.0406(3) 0.36513(14)
F14 F -0.15932(17) -0.08449(19) 0.43343(10)
F15 F -0.0914(2) -0.1428(2) 0.3833(2)
F16 F 0.10965(18) -0.10718(17) 0.58391(10)
F17 F 0.1961(3) -0.16655(16) 0.53913(12)
F18 F 0.24478(17) -0.07067(15) 0.57136(10)
C50 C 0.1644(2) 0.14643(17) 0.42548(13)
C51 C 0.2090(2) 0.17370(18) 0.47230(13)
H60 H 0.26360 0.15140 0.48930
C52 C 0.1757(3) 0.23258(19) 0.49466(13)
C53 C 0.0976(3) 0.26739(19) 0.47056(14)
H61 H 0.07550 0.30800 0.48560
C54 C 0.0522(2) 0.24174(19) 0.42404(14)
C55 C 0.0844(2) 0.18207(18) 0.40270(13)
H62 H 0.05090 0.16470 0.37140
C56 C 0.2233(3) 0.2616(2) 0.54455(14)
C57 C -0.0295(3) 0.2820(2) 0.39644(16)
F19 F 0.28850(19) 0.21940(14) 0.56921(9)
F20 F 0.26726(19) 0.32100(13) 0.5377(1)
F21 F 0.1619(2) 0.2753(2) 0.57779(10)
F22 F -0.0861(2) 0.3056(2) 0.42842(13)
F23 F -0.0831(2) 0.24614(17) 0.36200(13)
F24 F -0.0001(2) 0.3361(2) 0.3733(2)
Cl1 Cl 0.9065(2) 0.56146(17) 0.44332(14)
C58 C 0.9988(11) 0.5037(6) 0.4464(5)
H63 H 1.05610 0.52850 0.43910
H64 H 0.98400 0.46840 0.41900
Cl2 Cl 0.9775(3) 0.5379(2) 0.49281(16)
Cl2B Cl 1.0225(3) 0.4621(2) 0.50719(16)
Cl1B Cl 1.0935(2) 0.43854(17) 0.55668(14)
C58B C 1.0012(11) 0.4963(6) 0.5536(5)
H63B H 0.94390 0.47150 0.56090
H64B H 1.01600 0.53160 0.58100
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
W1 P1 2.512 1_555 1_555
W2 P3 2.528 1_555 1_555
P1 C8 1.811 1_555 1_555
P2 W1 2.476 1_555 1_555
P3 C20 1.819 1_555 1_555
P4 W2 2.518 1_555 1_555
C1 W1 1.952 1_555 1_555
O1 C1 1.166 1_555 1_555
C2 W1 1.951 1_555 1_555
O2 C2 1.170 1_555 1_555
O3 W1 2.157 1_555 1_555
C3 O3 1.279 1_555 1_555
C4 C3 1.390 1_555 1_555
H1 C4 0.951 1_555 1_555
C5 C4 1.390 1_555 1_555
O4 W1 2.137 1_555 1_555
C6 C3 1.502 1_555 1_555
H2 C6 0.981 1_555 1_555
H3 C6 0.981 1_555 1_555
H4 C6 0.980 1_555 1_555
C7 C5 1.491 1_555 1_555
H5 C7 0.979 1_555 1_555
H6 C7 0.980 1_555 1_555
H7 C7 0.979 1_555 1_555
C8 H8 0.980 1_555 1_555
H9 C8 0.980 1_555 1_555
H10 C8 0.980 1_555 1_555
C9 P1 1.822 1_555 1_555
H11 C9 0.980 1_555 1_555
H12 C9 0.980 1_555 1_555
H13 C9 0.980 1_555 1_555
C10 P1 1.814 1_555 1_555
H14 C10 0.979 1_555 1_555
H15 C10 0.982 1_555 1_555
H16 C10 0.981 1_555 1_555
C11 P2 1.816 1_555 1_555
H17 C11 0.979 1_555 1_555
H18 C11 0.980 1_555 1_555
H19 C11 0.979 1_555 1_555
C12 P2 1.815 1_555 1_555
H20 C12 0.980 1_555 1_555
H21 C12 0.981 1_555 1_555
H22 C12 0.980 1_555 1_555
C13 P2 1.819 1_555 1_555
H23 C13 0.980 1_555 1_555
H24 C13 0.980 1_555 1_555
H25 C13 0.980 1_555 1_555
N1 W1 2.114 1_555 1_555
C14 W2 2.000 1_555 1_555
O5 C14 1.151 1_555 1_555
O6 W2 2.186 1_555 1_555
C15 O6 1.295 1_555 1_555
C16 C15 1.378 1_555 1_555
H26 C16 0.950 1_555 1_555
C17 C16 1.397 1_555 1_555
O7 W2 2.093 1_555 1_555
C18 C15 1.507 1_555 1_555
H27 C18 0.981 1_555 1_555
H28 C18 0.980 1_555 1_555
H29 C18 0.981 1_555 1_555
C19 C17 1.516 1_555 1_555
H30 C19 0.981 1_555 1_555
H31 C19 0.980 1_555 1_555
H32 C19 0.980 1_555 1_555
C20 H33 0.979 1_555 1_555
H34 C20 0.980 1_555 1_555
H35 C20 0.980 1_555 1_555
C21 P3 1.812 1_555 1_555
H36 C21 0.981 1_555 1_555
H37 C21 0.979 1_555 1_555
H38 C21 0.981 1_555 1_555
C22 P3 1.817 1_555 1_555
H39 C22 0.980 1_555 1_555
H40 C22 0.980 1_555 1_555
H41 C22 0.979 1_555 1_555
C23 P4 1.820 1_555 1_555
H42 C23 0.980 1_555 1_555
H43 C23 0.979 1_555 1_555
H44 C23 0.979 1_555 1_555
C24 P4 1.814 1_555 1_555
H45 C24 0.980 1_555 1_555
H46 C24 0.981 1_555 1_555
H47 C24 0.979 1_555 1_555
C25 P4 1.818 1_555 1_555
H48 C25 0.979 1_555 1_555
H49 C25 0.980 1_555 1_555
H50 C25 0.981 1_555 1_555
B1 C26 1.640 1_555 1_555
C26 C27 1.404 1_555 1_555
C27 H51 0.949 1_555 1_555
C28 C27 1.393 1_555 1_555
C29 C28 1.376 1_555 1_555
H52 C29 0.950 1_555 1_555
C30 C29 1.389 1_555 1_555
C31 C26 1.406 1_555 1_555
H53 C31 0.950 1_555 1_555
C32 C28 1.501 1_555 1_555
C33 C30 1.493 1_555 1_555
F1 C32 1.341 1_555 1_555
F2 C32 1.318 1_555 1_555
F3 C32 1.334 1_555 1_555
F4 C33 1.334 1_555 1_555
F5 C33 1.332 1_555 1_555
F6 C33 1.342 1_555 1_555
C34 B1 1.643 1_555 1_555
C35 C34 1.397 1_555 1_555
H54 C35 0.949 1_555 1_555
C36 C35 1.392 1_555 1_555
C37 C36 1.384 1_555 1_555
H55 C37 0.949 1_555 1_555
C38 C37 1.383 1_555 1_555
C39 C34 1.405 1_555 1_555
H56 C39 0.950 1_555 1_555
C40 C36 1.492 1_555 1_555
C41 C38 1.505 1_555 1_555
F7 C40 1.353 1_555 1_555
F8 C40 1.341 1_555 1_555
F9 C40 1.325 1_555 1_555
F10 C41 1.332 1_555 1_555
F11 C41 1.322 1_555 1_555
F12 C41 1.335 1_555 1_555
C42 B1 1.638 1_555 1_555
C43 C42 1.398 1_555 1_555
H57 C43 0.951 1_555 1_555
C44 C43 1.394 1_555 1_555
C45 C44 1.387 1_555 1_555
H58 C45 0.949 1_555 1_555
C46 C45 1.388 1_555 1_555
C47 C42 1.402 1_555 1_555
H59 C47 0.949 1_555 1_555
C48 C44 1.496 1_555 1_555
C49 C46 1.492 1_555 1_555
F13 C48 1.319 1_555 1_555
F14 C48 1.305 1_555 1_555
F15 C48 1.292 1_555 1_555
F16 C49 1.338 1_555 1_555
F17 C49 1.328 1_555 1_555
F18 C49 1.333 1_555 1_555
C50 B1 1.640 1_555 1_555
C51 C50 1.400 1_555 1_555
H60 C51 0.950 1_555 1_555
C52 C51 1.392 1_555 1_555
C53 C52 1.384 1_555 1_555
H61 C53 0.951 1_555 1_555
C54 C53 1.386 1_555 1_555
C55 C50 1.401 1_555 1_555
H62 C55 0.949 1_555 1_555
C56 C52 1.492 1_555 1_555
C57 C54 1.507 1_555 1_555
F19 C56 1.340 1_555 1_555
F20 C56 1.335 1_555 1_555
F21 C56 1.333 1_555 1_555
F22 C57 1.313 1_555 1_555
F23 C57 1.301 1_555 1_555
F24 C57 1.305 1_555 1_555
Cl1 C58 1.725 1_555 1_555
C58 H63 0.989 1_555 1_555
H64 C58 0.990 1_555 1_555
Cl2 C58B 1.764 1_555 1_555
Cl2B C58 1.764 1_555 1_555
Cl1B C58B 1.725 1_555 1_555
C58B H63B 0.989 1_555 1_555
H64B C58B 0.990 1_555 1_555
W2 N1 1.748 1_555 1_555
C5 O4 1.281 1_555 1_555
C17 O7 1.284 1_555 1_555
C30 C31 1.391 1_555 1_555
C38 C39 1.394 1_555 1_555
C46 C47 1.395 1_555 1_555
C54 C55 1.387 1_555 1_555
#END

data_CSD_CIF_DUFRIF01
_audit_creation_date 1992-10-19
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD DUFRIF01
_chemical_formula_sum 'C30 H41 As1 Cl1 P1 Pd1'
_chemical_formula_moiety
;
C30 H41 As1 Cl1 P1 Pd1
;
_journal_coden_Cambridge 582
_journal_volume 21
_journal_year 1991
_journal_page_first 675
_journal_name_full 'J.Crystallogr.Spectrosc.Res. '
loop_
_publ_author_name
"D.F.Mullica"
"E.L.Sappenfield"
"D.H.Leschnitzer"
_chemical_name_systematic
;
Chloro-(2-(di-t-butylphosphino)-2-methylpropyl)-triphenylarsine-palladium(ii)
;
_cell_volume   1527.217
_exptl_crystal_colour 'pale yellow'
_exptl_crystal_density_diffrn 1.412
_diffrn_ambient_temperature ?
_diffrn_special_details
;
The study was carried out at room temperature,in the range 283-303K

;
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.0387
_refine_ls_wR_factor_gt 0.0387
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 21'
_symmetry_Int_Tables_number 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,1/2+y,-z
_cell_length_a 9.611(2)
_cell_length_b 14.335(2)
_cell_length_c 11.953(1)
_cell_angle_alpha 90
_cell_angle_beta 111.97(1)
_cell_angle_gamma 90
_cell_formula_units_Z 2
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
As 1.21
Cl 0.99
P 1.05
Pd 1.50
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Pd1 Pd 0.3557(1) 0.2500(2) 0.0037(1)
As1 As 0.1415(1) 0.2484(2) -0.1897(1)
P1 P 0.5890(2) 0.2514(5) 0.1455(2)
Cl1 Cl 0.2036(3) 0.2433(6) 0.1231(2)
C1 C 0.5147(8) 0.2633(12) -0.0724(9)
C2 C 0.6536(8) 0.2303(9) 0.0172(9)
C3 C 0.7865(10) 0.2900(11) 0.0188(14)
C4 C 0.6861(16) 0.1305(9) -0.0026(15)
C5 C 0.6443(15) 0.3645(8) 0.2233(9)
C6 C 0.8055(11) 0.3746(14) 0.3069(13)
C7 C 0.6043(19) 0.4350(12) 0.1261(12)
C8 C 0.5463(14) 0.3796(13) 0.2977(14)
C9 C 0.6477(10) 0.1492(7) 0.2580(8)
C10 C 0.814(1) 0.1324(11) 0.3040(12)
C11 C 0.5689(15) 0.0634(8) 0.1854(12)
C12 C 0.5968(17) 0.1629(13) 0.3592(12)
C13 C 0.0253(10) 0.4205(7) -0.1582(12)
C14 C -0.0805(14) 0.4921(7) -0.1840(14)
C15 C -0.2384(12) 0.4754(9) -0.2604(12)
C16 C -0.2668(16) 0.3851(12) -0.3085(14)
C17 C -0.1609(11) 0.3169(7) -0.2903(10)
C18 C -0.0145(13) 0.3340(7) -0.2141(10)
C19 C 0.1553(14) 0.3432(10) -0.3966(10)
C20 C 0.2017(16) 0.3580(13) -0.4906(12)
C21 C 0.2842(16) 0.2880(11) -0.5270(13)
C22 C 0.3124(18) 0.2038(11) -0.4640(14)
C23 C 0.2733(15) 0.1920(9) -0.3638(11)
C24 C 0.1901(8) 0.2606(12) -0.3294(7)
C25 C -0.0449(13) 0.0946(8) -0.3467(9)
C26 C -0.1280(14) 0.0122(9) -0.3704(10)
C27 C -0.1422(13) -0.0384(9) -0.2789(12)
C28 C -0.0661(14) -0.0058(8) -0.1574(12)
C29 C 0.0201(15) 0.0751(9) -0.1387(10)
C30 C 0.0273(12) 0.1294(9) -0.2332(9)
H1 H 0.5098(8) 0.316(1) -0.1225(9)
H2 H 0.4957(8) 0.208(1) -0.1203(9)
H3 H 0.7744(10) 0.354(1) 0.036(1)
H4 H 0.7974(10) 0.286(1) -0.057(1)
H5 H 0.8742(10) 0.265(1) 0.081(1)
H6 H 0.783(2) 0.1106(9) 0.052(2)
H7 H 0.682(2) 0.1265(9) -0.083(2)
H8 H 0.610(2) 0.0912(9) 0.007(2)
H9 H 0.841(1) 0.324(1) 0.363(1)
H10 H 0.813(1) 0.432(1) 0.351(1)
H11 H 0.865(1) 0.379(1) 0.258(1)
H12 H 0.658(2) 0.433(1) 0.073(1)
H13 H 0.630(2) 0.491(1) 0.173(1)
H14 H 0.498(2) 0.434(1) 0.080(1)
H15 H 0.558(1) 0.332(1) 0.357(1)
H16 H 0.443(1) 0.382(1) 0.243(1)
H17 H 0.575(1) 0.439(1) 0.337(1)
H18 H 0.847(1) 0.121(1) 0.239(1)
H19 H 0.838(1) 0.079(1) 0.357(1)
H20 H 0.864(1) 0.187(1) 0.348(1)
H21 H 0.463(2) 0.0746(8) 0.154(1)
H22 H 0.591(2) 0.0067(8) 0.231(1)
H23 H 0.602(2) 0.0580(8) 0.119(1)
H24 H 0.490(2) 0.173(1) 0.328(1)
H25 H 0.647(2) 0.217(1) 0.403(1)
H26 H 0.621(2) 0.110(1) 0.412(1)
H27 H 0.119(1) 0.4248(7) -0.090(1)
H28 H -0.051(1) 0.5539(7) -0.152(1)
H29 H -0.304(1) 0.5224(9) -0.281(1)
H30 H -0.369(2) 0.373(1) -0.357(1)
H31 H -0.189(1) 0.2567(7) -0.326(1)
H32 H 0.100(1) 0.391(1) -0.3744(10)
H33 H 0.178(2) 0.416(1) -0.533(1)
H34 H 0.319(2) 0.299(1) -0.591(1)
H35 H 0.358(2) 0.154(1) -0.490(1)
H36 H 0.309(2) 0.1372(9) -0.314(1)
H37 H -0.036(1) 0.1297(8) -0.4122(9)
H38 H -0.175(1) -0.0081(9) -0.451(1)
H39 H -0.196(1) -0.0960(9) -0.291(1)
H40 H -0.081(1) -0.0318(8) -0.088(1)
H41 H 0.086(2) 0.0900(9) -0.0577(10)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Pd1 As1 2.454 1_555 1_555
As1 C18 1.874 1_555 1_555
P1 Pd1 2.249 1_555 1_555
Cl1 Pd1 2.397 1_555 1_555
C1 Pd1 2.059 1_555 1_555
C2 P1 1.882 1_555 1_555
C3 C2 1.532 1_555 1_555
C4 C2 1.502 1_555 1_555
C5 P1 1.846 1_555 1_555
C6 C5 1.504 1_555 1_555
C7 C5 1.478 1_555 1_555
C8 C5 1.533 1_555 1_555
C9 P1 1.925 1_555 1_555
C10 C9 1.502 1_555 1_555
C11 C9 1.532 1_555 1_555
C12 C9 1.478 1_555 1_555
C13 C14 1.396 1_555 1_555
C14 C15 1.469 1_555 1_555
C15 C16 1.401 1_555 1_555
C16 C17 1.369 1_555 1_555
C17 C18 1.382 1_555 1_555
C18 C13 1.393 1_555 1_555
C19 C20 1.372 1_555 1_555
C20 C21 1.443 1_555 1_555
C21 C22 1.395 1_555 1_555
C22 C23 1.393 1_555 1_555
C23 C24 1.422 1_555 1_555
C24 As1 1.903 1_555 1_555
C25 C26 1.394 1_555 1_555
C26 C27 1.361 1_555 1_555
C27 C28 1.438 1_555 1_555
C28 C29 1.394 1_555 1_555
C29 C30 1.395 1_555 1_555
C30 As1 1.989 1_555 1_555
H1 C1 0.954 1_555 1_555
H2 C1 0.955 1_555 1_555
H3 C3 0.957 1_555 1_555
H4 C3 0.952 1_555 1_555
H5 C3 0.961 1_555 1_555
H6 C4 0.959 1_555 1_555
H7 C4 0.949 1_555 1_555
H8 C4 0.963 1_555 1_555
H9 C6 0.960 1_555 1_555
H10 C6 0.965 1_555 1_555
H11 C6 0.961 1_555 1_555
H12 C7 0.957 1_555 1_555
H13 C7 0.957 1_555 1_555
H14 C7 0.962 1_555 1_555
H15 C8 0.960 1_555 1_555
H16 C8 0.964 1_555 1_555
H17 C8 0.962 1_555 1_555
H18 C10 0.957 1_555 1_555
H19 C10 0.965 1_555 1_555
H20 C10 0.965 1_555 1_555
H21 C11 0.957 1_555 1_555
H22 C11 0.957 1_555 1_555
H23 C11 0.962 1_555 1_555
H24 C12 0.963 1_555 1_555
H25 C12 0.959 1_555 1_555
H26 C12 0.958 1_555 1_555
H27 C13 0.964 1_555 1_555
H28 C14 0.965 1_555 1_555
H29 C15 0.892 1_555 1_555
H30 C16 0.951 1_555 1_555
H31 C17 0.956 1_555 1_555
H32 C19 0.963 1_555 1_555
H33 C20 0.956 1_555 1_555
H34 C21 0.956 1_555 1_555
H35 C22 0.949 1_555 1_555
H36 C23 0.968 1_555 1_555
H37 C25 0.961 1_555 1_555
H38 C26 0.944 1_555 1_555
H39 C27 0.956 1_555 1_555
H40 C28 0.968 1_555 1_555
H41 C29 0.962 1_555 1_555
C1 C2 1.443 1_555 1_555
C19 C24 1.399 1_555 1_555
C25 C30 1.366 1_555 1_555
#END

data_CSD_CIF_DUQBAT
_audit_creation_date 2010-03-26
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD DUQBAT
_database_code_depnum_ccdc_archive 'CCDC 748429'
_chemical_formula_sum 'C30.5 H30 F4 N12 Ni2 O6.5'
_chemical_formula_moiety
;
C30 H28 F4 N12 Ni2 O6,0.5(C1 H4 O1)
;
_journal_coeditor_code "IUCr HY2245"
_journal_coden_Cambridge 1370
_journal_volume 66
_journal_year 2010
_journal_page_first m75
_journal_name_full 'Acta Crystallogr.,Sect.E:Struct.Rep.Online '
loop_
_publ_author_name
"Feng Zhang"
"Fei-Long Hu"
"Zhong-Jing Huang"
"Ji-Chang Zhuang"
"Yue Zhuang"
_chemical_name_systematic
;
Bis[μ₂-2-(2,4-difluorophenyl)-1,3-bis(1,2,4-triazol-1-yl)propan-2-olato-κ^
4^N^2^,O:O,N^2'^]-bis[(acetato-κ^2^O,O')-nickel(ii)] methanol solvate
;
_cell_volume   1798.816
_exptl_crystal_colour 'green'
_exptl_crystal_density_diffrn 1.592
_exptl_crystal_description 'block'
_diffrn_ambient_temperature 298
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.0427
_refine_ls_wR_factor_gt 0.0427
_symmetry_cell_setting triclinic
_symmetry_space_group_name_H-M 'P -1'
_symmetry_Int_Tables_number 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,-z
_cell_length_a 11.3898(12)
_cell_length_b 12.4447(14)
_cell_length_c 14.0012(16)
_cell_angle_alpha 65.211(1)
_cell_angle_beta 86.815(2)
_cell_angle_gamma 88.100(2)
_cell_formula_units_Z 2
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.17
F 0.64
N 0.68
Ni 1.20
O 0.68
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Ni1 Ni -0.01760(4) -0.09636(4) 0.11391(4)
Ni2 Ni 0.62054(4) 0.55904(4) 0.46306(4)
F1 F 0.1595(3) 0.3241(3) 0.1388(3)
F2 F -0.2181(4) 0.4782(4) 0.1417(4)
F3 F 0.3015(3) 0.9504(3) 0.3828(2)
F4 F 0.3922(4) 0.9592(3) 0.7008(3)
N1 N 0.0516(3) 0.0015(3) 0.2632(3)
N2 N -0.0209(3) -0.0787(3) 0.2557(3)
N3 N -0.0622(4) -0.0612(4) 0.4067(3)
N4 N 0.4966(3) 0.7223(3) 0.2737(3)
N5 N 0.5773(3) 0.6318(3) 0.3051(3)
N6 N 0.5101(4) 0.6616(4) 0.1477(3)
O1 O 0.0197(2) 0.0766(2) 0.03910(19)
O2 O 0.4526(2) 0.6025(2) 0.4913(2)
O3 O -0.0020(3) -0.2773(3) 0.1774(2)
O4 O 0.1604(3) -0.1751(2) 0.1378(2)
O5 O 0.7026(3) 0.7080(3) 0.4645(2)
O6 O 0.6725(3) 0.5479(2) 0.6091(2)
O7 O 0.5255(11) 0.7012(13) 0.9308(7)
H1 H 0.51190 0.69880 0.98970
C1 C -0.0878(4) -0.1130(4) 0.3437(3)
H2 H -0.14730 -0.16820 0.36030
C2 C 0.0249(4) 0.0102(4) 0.3538(3)
H3 H 0.06250 0.05980 0.37660
C3 C 0.1393(4) 0.0623(4) 0.1802(3)
H4 H 0.18980 0.00410 0.16860
H5 H 0.18790 0.10940 0.20250
C4 C 0.0834(3) 0.1436(3) 0.0756(3)
C5 C 0.0046(4) 0.2366(4) 0.0923(3)
C6 C 0.0427(4) 0.3203(4) 0.1237(4)
C7 C -0.0297(5) 0.4014(5) 0.1419(5)
H6 H -0.00050 0.45590 0.16370
C8 C -0.1454(5) 0.3975(5) 0.1262(5)
C9 C -0.1914(5) 0.3185(5) 0.0951(5)
H7 H -0.27140 0.31820 0.08520
C10 C -0.1144(4) 0.2385(4) 0.0785(4)
H8 H -0.14440 0.18390 0.05720
C11 C 0.1097(4) -0.2731(4) 0.1687(3)
C12 C 0.1762(5) -0.3857(4) 0.1921(4)
H9 H 0.16440 -0.41230 0.13820
H10 H 0.14850 -0.44470 0.25910
H11 H 0.25840 -0.37270 0.19430
C13 C 0.5812(4) 0.5993(4) 0.2270(3)
H12 H 0.62930 0.53770 0.22640
C14 C 0.4589(4) 0.7378(4) 0.1811(3)
H13 H 0.40370 0.79480 0.14410
C15 C 0.4701(4) 0.7880(3) 0.3375(3)
H14 H 0.42570 0.85910 0.29700
H15 H 0.54300 0.81180 0.35530
C16 C 0.3983(3) 0.7124(3) 0.4401(3)
C17 C 0.3932(4) 0.7800(4) 0.5102(3)
C18 C 0.3472(4) 0.8938(4) 0.4802(4)
C19 C 0.3445(5) 0.9556(5) 0.5418(4)
H16 H 0.31270 1.03170 0.51880
C20 C 0.3907(5) 0.8997(5) 0.6383(5)
C21 C 0.4371(5) 0.7879(5) 0.6747(4)
H17 H 0.46770 0.75200 0.74120
C22 C 0.4374(4) 0.7296(4) 0.6095(3)
H18 H 0.46860 0.65330 0.63370
C23 C 0.7118(4) 0.6521(4) 0.5628(4)
C24 C 0.7676(5) 0.7072(5) 0.6254(4)
H19 H 0.82970 0.65650 0.66460
H20 H 0.70960 0.71800 0.67320
H21 H 0.79940 0.78270 0.57860
C25 C 0.554(2) 0.585(2) 0.9393(17)
H22 H 0.62790 0.55980 0.97160
H23 H 0.55880 0.58560 0.87030
H24 H 0.49360 0.53120 0.98160
N7 N 0.8016(3) 0.3711(3) 0.4989(3)
N8 N 0.7787(3) 0.4871(3) 0.4372(3)
N9 N 0.9449(4) 0.4297(4) 0.3790(4)
C26 C 0.2747(4) 0.6961(4) 0.4094(3)
H25 H 0.23940 0.77320 0.37030
H26 H 0.28140 0.65520 0.36360
C27 C 0.8670(4) 0.5173(4) 0.3671(4)
H27 H 0.87500 0.59310 0.31360
H28 H 0.93460 0.26590 0.49040
C28 C 0.9006(5) 0.3411(5) 0.4614(4)
N10 N -0.2486(3) -0.1225(3) 0.0388(3)
N11 N -0.1993(3) -0.0854(3) 0.1060(3)
N12 N -0.3799(3) -0.0060(4) 0.0680(3)
C29 C 0.1863(4) 0.2054(4) -0.0048(3)
H29 H 0.15560 0.27070 -0.06550
H30 H 0.24060 0.23730 0.02750
C30 C -0.2825(4) -0.0161(4) 0.1201(4)
H31 H -0.27370 0.02290 0.16320
C31 C -0.3550(4) -0.0744(4) 0.0177(4)
H32 H -0.40560 -0.08680 -0.02650
Ni1A Ni 0.01760(4) 0.09636(4) -0.11391(4)
Ni2A Ni 0.37946(4) 0.44096(4) 0.53694(4)
F1A F -0.1595(3) -0.3241(3) -0.1388(3)
F2A F 0.2181(4) -0.4782(4) -0.1417(4)
F3A F 0.6985(3) 0.0496(3) 0.6172(2)
F4A F 0.6078(4) 0.0408(3) 0.2992(3)
N1A N -0.0516(3) -0.0015(3) -0.2632(3)
N2A N 0.0209(3) 0.0787(3) -0.2557(3)
N3A N 0.0622(4) 0.0612(4) -0.4067(3)
N4A N 0.5034(3) 0.2777(3) 0.7263(3)
N5A N 0.4227(3) 0.3682(3) 0.6949(3)
N6A N 0.4899(4) 0.3384(4) 0.8523(3)
O1A O -0.0197(2) -0.0766(2) -0.03910(19)
O2A O 0.5474(2) 0.3975(2) 0.5087(2)
O3A O 0.0020(3) 0.2773(3) -0.1774(2)
O4A O -0.1604(3) 0.1751(2) -0.1378(2)
O5A O 0.2974(3) 0.2920(3) 0.5355(2)
O6A O 0.3275(3) 0.4521(2) 0.3909(2)
C1A C 0.0878(4) 0.1130(4) -0.3437(3)
H2A H 0.14730 0.16820 -0.36030
C2A C -0.0249(4) -0.0102(4) -0.3538(3)
H3A H -0.06250 -0.05980 -0.37660
C3A C -0.1393(4) -0.0623(4) -0.1802(3)
H4A H -0.18980 -0.00410 -0.16860
H5A H -0.18790 -0.10940 -0.20250
C4A C -0.0834(3) -0.1436(3) -0.0756(3)
C5A C -0.0046(4) -0.2366(4) -0.0923(3)
C6A C -0.0427(4) -0.3203(4) -0.1237(4)
C7A C 0.0297(5) -0.4014(5) -0.1419(5)
H6A H 0.00050 -0.45590 -0.16370
C8A C 0.1454(5) -0.3975(5) -0.1262(5)
C9A C 0.1914(5) -0.3185(5) -0.0951(5)
H7A H 0.27140 -0.31820 -0.08520
C10A C 0.1144(4) -0.2385(4) -0.0785(4)
H8A H 0.14440 -0.18390 -0.05720
C11A C -0.1097(4) 0.2731(4) -0.1687(3)
C12A C -0.1762(5) 0.3857(4) -0.1921(4)
H9A H -0.16440 0.41230 -0.13820
H10A H -0.14850 0.44470 -0.25910
H11A H -0.25840 0.37270 -0.19430
C13A C 0.4188(4) 0.4007(4) 0.7730(3)
H12A H 0.37070 0.46230 0.77360
C14A C 0.5411(4) 0.2622(4) 0.8189(3)
H13A H 0.59630 0.20520 0.85590
C15A C 0.5299(4) 0.2120(3) 0.6625(3)
H14A H 0.57430 0.14090 0.70300
H15A H 0.45700 0.18820 0.64470
C16A C 0.6017(3) 0.2876(3) 0.5599(3)
C17A C 0.6068(4) 0.2200(4) 0.4898(3)
C18A C 0.6528(4) 0.1062(4) 0.5198(4)
C19A C 0.6555(5) 0.0444(5) 0.4582(4)
H16A H 0.68730 -0.03170 0.48120
C20A C 0.6093(5) 0.1003(5) 0.3617(5)
C21A C 0.5629(5) 0.2121(5) 0.3253(4)
H17A H 0.53230 0.24800 0.25880
C22A C 0.5626(4) 0.2704(4) 0.3905(3)
H18A H 0.53140 0.34670 0.36630
C23A C 0.2882(4) 0.3479(4) 0.4372(4)
C24A C 0.2324(5) 0.2928(5) 0.3746(4)
H19A H 0.17030 0.34350 0.33540
H20A H 0.29040 0.28200 0.32680
H21A H 0.20060 0.21730 0.42140
N7A N 0.1984(3) 0.6289(3) 0.5011(3)
N8A N 0.2213(3) 0.5129(3) 0.5628(3)
N9A N 0.0551(4) 0.5703(4) 0.6210(4)
C26A C 0.7253(4) 0.3039(4) 0.5906(3)
H25A H 0.76060 0.22680 0.62970
H26A H 0.71860 0.34480 0.63640
C27A C 0.1330(4) 0.4827(4) 0.6329(4)
H27A H 0.12500 0.40690 0.68640
H28A H 0.06540 0.73410 0.50960
C28A C 0.0994(5) 0.6589(5) 0.5386(4)
N10A N 0.2486(3) 0.1225(3) -0.0388(3)
N11A N 0.1993(3) 0.0854(3) -0.1060(3)
N12A N 0.3799(3) 0.0060(4) -0.0680(3)
C29A C -0.1863(4) -0.2054(4) 0.0048(3)
H29A H -0.15560 -0.27070 0.06550
H30A H -0.24060 -0.23730 -0.02750
C30A C 0.2825(4) 0.0161(4) -0.1201(4)
H31A H 0.27370 -0.02290 -0.16320
C31A C 0.3550(4) 0.0744(4) -0.0177(4)
H32A H 0.40560 0.08680 0.02650
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Ni1 N2 2.085 1_555 1_555
Ni2 N5 2.089 1_555 1_555
F1 C6 1.364 1_555 1_555
F2 C8 1.360 1_555 1_555
F3 C18 1.370 1_555 1_555
F4 C20 1.364 1_555 1_555
N1 N2 1.357 1_555 1_555
N2 C1 1.326 1_555 1_555
N3 C1 1.340 1_555 1_555
N4 N5 1.367 1_555 1_555
N5 C13 1.314 1_555 1_555
N6 C13 1.351 1_555 1_555
O1 Ni1 2.008 1_555 1_555
O2 Ni2 2.033 1_555 1_555
O3 Ni1 2.051 1_555 1_555
O4 Ni1 2.203 1_555 1_555
O5 Ni2 2.112 1_555 1_555
O6 Ni2 2.108 1_555 1_555
O7 H1 0.819 1_555 1_555
C1 H2 0.930 1_555 1_555
C2 N1 1.335 1_555 1_555
H3 C2 0.930 1_555 1_555
C3 N1 1.451 1_555 1_555
H4 C3 0.971 1_555 1_555
H5 C3 0.970 1_555 1_555
C4 O1 1.386 1_555 1_555
C5 C4 1.528 1_555 1_555
C6 C5 1.379 1_555 1_555
C7 C6 1.379 1_555 1_555
H6 C7 0.929 1_555 1_555
C8 C7 1.354 1_555 1_555
C9 C8 1.360 1_555 1_555
H7 C9 0.930 1_555 1_555
C10 C5 1.378 1_555 1_555
H8 C10 0.930 1_555 1_555
C11 O3 1.272 1_555 1_555
C12 C11 1.489 1_555 1_555
H9 C12 0.960 1_555 1_555
H10 C12 0.961 1_555 1_555
H11 C12 0.960 1_555 1_555
C13 H12 0.930 1_555 1_555
C14 N4 1.323 1_555 1_555
H13 C14 0.930 1_555 1_555
C15 N4 1.457 1_555 1_555
H14 C15 0.970 1_555 1_555
H15 C15 0.970 1_555 1_555
C16 O2 1.392 1_555 1_555
C17 C16 1.535 1_555 1_555
C18 C17 1.390 1_555 1_555
C19 C18 1.374 1_555 1_555
H16 C19 0.931 1_555 1_555
C20 C19 1.361 1_555 1_555
C21 C20 1.364 1_555 1_555
H17 C21 0.930 1_555 1_555
C22 C17 1.380 1_555 1_555
H18 C22 0.929 1_555 1_555
C23 O5 1.264 1_555 1_555
C24 C23 1.496 1_555 1_555
H19 C24 0.961 1_555 1_555
H20 C24 0.961 1_555 1_555
H21 C24 0.961 1_555 1_555
C25 O7 1.428 1_555 1_555
H22 C25 0.958 1_555 1_555
H23 C25 0.961 1_555 1_555
H24 C25 0.962 1_555 1_555
N7 N8 1.361 1_555 1_555
N8 Ni2 2.066 1_555 1_555
N9 C27 1.343 1_555 1_555
C26 C16 1.539 1_555 1_555
H25 C26 0.970 1_555 1_555
H26 C26 0.970 1_555 1_555
C27 N8 1.312 1_555 1_555
H27 C27 0.930 1_555 1_555
H28 C28 0.930 1_555 1_555
C28 N7 1.326 1_555 1_555
N10 N11 1.362 1_555 1_555
N11 Ni1 2.076 1_555 1_555
N12 C30 1.335 1_555 1_555
C29 C4 1.555 1_555 1_555
H29 C29 0.970 1_555 1_555
H30 C29 0.971 1_555 1_555
C30 N11 1.322 1_555 1_555
H31 C30 0.930 1_555 1_555
C31 N10 1.326 1_555 1_555
H32 C31 0.930 1_555 1_555
Ni1A O1 2.053 1_555 1_555
Ni2A O2 2.029 1_555 1_555
F1A C6A 1.364 1_555 1_555
F2A C8A 1.360 1_555 1_555
F3A C18A 1.370 1_555 1_555
F4A C20A 1.364 1_555 1_555
N1A N2A 1.357 1_555 1_555
N2A Ni1A 2.085 1_555 1_555
N3A C1A 1.340 1_555 1_555
N4A N5A 1.367 1_555 1_555
N5A Ni2A 2.089 1_555 1_555
N6A C13A 1.351 1_555 1_555
O1A Ni1 2.053 1_555 1_555
O2A Ni2 2.029 1_555 1_555
O3A Ni1A 2.051 1_555 1_555
O4A Ni1A 2.203 1_555 1_555
O5A Ni2A 2.112 1_555 1_555
O6A Ni2A 2.108 1_555 1_555
C1A N2A 1.326 1_555 1_555
H2A C1A 0.930 1_555 1_555
C2A N1A 1.335 1_555 1_555
H3A C2A 0.930 1_555 1_555
C3A N1A 1.451 1_555 1_555
H4A C3A 0.971 1_555 1_555
H5A C3A 0.970 1_555 1_555
C4A O1A 1.386 1_555 1_555
C5A C4A 1.528 1_555 1_555
C6A C5A 1.379 1_555 1_555
C7A C6A 1.379 1_555 1_555
H6A C7A 0.929 1_555 1_555
C8A C7A 1.354 1_555 1_555
C9A C8A 1.360 1_555 1_555
H7A C9A 0.930 1_555 1_555
C10A C5A 1.378 1_555 1_555
H8A C10A 0.930 1_555 1_555
C11A O3A 1.272 1_555 1_555
C12A C11A 1.489 1_555 1_555
H9A C12A 0.960 1_555 1_555
H10A C12A 0.961 1_555 1_555
H11A C12A 0.960 1_555 1_555
C13A N5A 1.314 1_555 1_555
H12A C13A 0.930 1_555 1_555
C14A N4A 1.323 1_555 1_555
H13A C14A 0.930 1_555 1_555
C15A N4A 1.457 1_555 1_555
H14A C15A 0.970 1_555 1_555
H15A C15A 0.970 1_555 1_555
C16A O2A 1.392 1_555 1_555
C17A C16A 1.535 1_555 1_555
C18A C17A 1.390 1_555 1_555
C19A C18A 1.374 1_555 1_555
H16A C19A 0.931 1_555 1_555
C20A C19A 1.361 1_555 1_555
C21A C20A 1.364 1_555 1_555
H17A C21A 0.930 1_555 1_555
C22A C17A 1.380 1_555 1_555
H18A C22A 0.929 1_555 1_555
C23A O5A 1.264 1_555 1_555
C24A C23A 1.496 1_555 1_555
H19A C24A 0.961 1_555 1_555
H20A C24A 0.961 1_555 1_555
H21A C24A 0.961 1_555 1_555
N7A C26 1.458 1_555 1_555
N8A Ni2A 2.066 1_555 1_555
N9A C27A 1.343 1_555 1_555
C26A N7 1.458 1_555 1_555
H25A C26A 0.970 1_555 1_555
H26A C26A 0.970 1_555 1_555
C27A N8A 1.312 1_555 1_555
H27A C27A 0.930 1_555 1_555
H28A C28A 0.930 1_555 1_555
C28A N7A 1.326 1_555 1_555
N10A C29 1.456 1_555 1_555
N11A Ni1A 2.076 1_555 1_555
N12A C30A 1.335 1_555 1_555
C29A N10 1.456 1_555 1_555
H29A C29A 0.970 1_555 1_555
H30A C29A 0.971 1_555 1_555
C30A N11A 1.322 1_555 1_555
H31A C30A 0.930 1_555 1_555
C31A N10A 1.326 1_555 1_555
H32A C31A 0.930 1_555 1_555
N3 C2 1.322 1_555 1_555
N6 C14 1.328 1_555 1_555
O4 C11 1.259 1_555 1_555
O6 C23 1.266 1_555 1_555
C3 C4 1.547 1_555 1_555
C9 C10 1.388 1_555 1_555
C15 C16 1.551 1_555 1_555
C21 C22 1.384 1_555 1_555
N9 C28 1.306 1_555 1_555
N12 C31 1.329 1_555 1_555
Ni1A O1A 2.008 1_555 1_555
Ni2A O2A 2.033 1_555 1_555
N3A C2A 1.322 1_555 1_555
N6A C14A 1.328 1_555 1_555
O4A C11A 1.259 1_555 1_555
O6A C23A 1.266 1_555 1_555
C3A C4A 1.547 1_555 1_555
C4A C29A 1.555 1_555 1_555
C9A C10A 1.388 1_555 1_555
C15A C16A 1.551 1_555 1_555
C16A C26A 1.539 1_555 1_555
C21A C22A 1.384 1_555 1_555
N7A N8A 1.361 1_555 1_555
N9A C28A 1.306 1_555 1_555
N10A N11A 1.362 1_555 1_555
N12A C31A 1.329 1_555 1_555
#END

data_CSD_CIF_DUWXEZ
_audit_creation_date 2010-09-21
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD DUWXEZ
_database_code_depnum_ccdc_archive 'CCDC 651744'
_chemical_formula_sum 'C21 H24 N9 Nd1 O18'
_chemical_formula_moiety
;
C21 H24 N9 Nd1 O18
;
_journal_coden_Cambridge 211
_journal_volume 63
_journal_year 2010
_journal_page_first 1379
_journal_name_full 'J.Coord.Chem. '
loop_
_publ_author_name
"Jun-Ge Wang"
"Qui-Ping Zhou"
"Guo-Fang Zhang"
"Ping Li"
"Bao-Hua Chen"
"Feng-Qi Zhao"
"Ji-Zhen Li"
"Xue-Zhong Fan"
_chemical_name_systematic
;
tris((Ethanol)-(4-hydroxy-3,5-dinitropyridine))-neodymium(iii)
;
_cell_volume   3130.053
_exptl_crystal_colour 'green'
_exptl_crystal_density_diffrn 1.771
_exptl_crystal_description 'block'
_diffrn_ambient_temperature 291
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.0294
_refine_ls_wR_factor_gt 0.0294
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 21/c'
_symmetry_Int_Tables_number 14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,1/2+y,1/2-z
3 -x,-y,-z
4 x,-1/2-y,-1/2+z
_cell_length_a 15.256(4)
_cell_length_b 10.737(2)
_cell_length_c 19.200(4)
_cell_angle_alpha 90
_cell_angle_beta 95.594(2)
_cell_angle_gamma 90
_cell_formula_units_Z 4
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
N 0.68
Nd 2.01
O 0.68
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Nd1 Nd 0.262462(10) 0.898633(15) 0.332097(8)
O1 O 0.17630(15) 0.8005(2) 0.23754(12)
O2 O 0.32518(18) 0.6868(2) 0.29307(12)
O3 O 0.3819(2) 0.5458(3) 0.23235(16)
O4 O 0.0062(2) 0.8085(3) 0.16607(18)
O5 O 0.0358(3) 0.8775(4) 0.0657(2)
O6 O 0.19520(17) 1.0704(2) 0.27165(14)
O7 O 0.09322(17) 0.9253(2) 0.34823(14)
O8 O -0.0439(2) 0.9731(4) 0.3404(2)
O9 O 0.2316(4) 1.1269(10) 0.1103(4)
O10 O 0.2220(4) 1.2957(8) 0.1646(6)
O11 O 0.35761(17) 0.9241(2) 0.24101(14)
O12 O 0.3635(2) 1.0948(3) 0.34427(15)
O13 O 0.3722(3) 1.2859(3) 0.3133(2)
O14 O 0.4408(3) 0.8645(5) 0.04990(18)
O15 O 0.4305(3) 0.7752(4) 0.1482(2)
O16 O 0.20456(16) 0.7256(2) 0.40182(13)
H1 H 0.16600 0.68110 0.38440
O17 O 0.24111(18) 1.0161(2) 0.43915(11)
H2 H 0.22570 0.98220 0.47380
N1 N 0.2166(3) 0.5940(3) 0.06072(17)
N2 N 0.3261(2) 0.6252(3) 0.23850(16)
N3 N 0.0528(2) 0.8137(3) 0.11816(19)
N4 N -0.0430(2) 1.1410(3) 0.1541(2)
N5 N 0.0280(2) 0.9782(3) 0.31755(18)
N6 N 0.1944(3) 1.2011(8) 0.1467(3)
N7 N 0.4799(2) 1.2063(4) 0.1369(2)
N8 N 0.3786(2) 1.1748(3) 0.30103(19)
N9 N 0.4339(3) 0.8689(4) 0.11262(19)
C1 C 0.1889(2) 0.7333(3) 0.18540(16)
C2 C 0.2599(2) 0.6483(3) 0.18032(17)
C3 C 0.2702(3) 0.5829(4) 0.1186(2)
H3 H 0.31760 0.52850 0.11840
C4 C 0.1473(3) 0.6705(4) 0.0633(2)
H4 H 0.10780 0.67850 0.02350
C5 C 0.1318(2) 0.7374(3) 0.12168(18)
C6 C 0.1207(3) 1.0882(3) 0.2370(2)
C7 C 0.0367(2) 1.0486(3) 0.25454(19)
C8 C -0.0408(3) 1.0771(4) 0.2129(3)
H5 H -0.09390 1.04960 0.22750
C9 C 0.0346(3) 1.1791(5) 0.1345(3)
H6 H 0.03510 1.22360 0.09300
C10 C 0.1124(3) 1.1555(5) 0.1727(2)
C11 C 0.3965(2) 1.0094(4) 0.21112(18)
C12 C 0.4071(2) 1.1371(4) 0.2345(2)
C13 C 0.4467(3) 1.2275(5) 0.1972(2)
H7 H 0.45040 1.30790 0.21540
C14 C 0.4725(3) 1.0893(5) 0.1129(2)
H8 H 0.49500 1.07230 0.07060
C15 C 0.4343(2) 0.9921(5) 0.14572(19)
C16 C 0.2455(4) 0.6305(5) 0.4464(3)
H9 H 0.30500 0.65790 0.46120
H10 H 0.21430 0.62690 0.48800
C17 C 0.2507(7) 0.5122(7) 0.4218(5)
H11 H 0.19500 0.48860 0.39780
H12 H 0.26550 0.45640 0.46020
H13 H 0.29540 0.50810 0.38990
C18 C 0.2249(4) 1.1462(4) 0.4509(3)
H14 H 0.23560 1.19310 0.40940
H15 H 0.26560 1.17580 0.48920
C19 C 0.1335(5) 1.1691(7) 0.4676(4)
H16 H 0.09370 1.15790 0.42620
H17 H 0.12860 1.25270 0.48450
H18 H 0.11900 1.11140 0.50290
O18 O 0.39416(16) 0.8459(3) 0.41013(13)
H19 H 0.43690 0.80280 0.39230
C20 C 0.4382(7) 0.9141(11) 0.4679(6)
H20 H 0.43960 0.86580 0.51070
H21 H 0.40810 0.99210 0.47460
C21 C 0.5326(9) 0.9385(17) 0.4487(9)
H22 H 0.53380 0.93180 0.39900
H23 H 0.57200 0.87820 0.47160
H24 H 0.55070 1.02070 0.46370
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Nd1 O1 2.381 1_555 1_555
O1 C1 1.264 1_555 1_555
O2 Nd1 2.606 1_555 1_555
O3 N2 1.219 1_555 1_555
O4 N3 1.217 1_555 1_555
O5 N3 1.225 1_555 1_555
O6 Nd1 2.360 1_555 1_555
O7 Nd1 2.646 1_555 1_555
O8 N5 1.222 1_555 1_555
O9 N6 1.234 1_555 1_555
O10 N6 1.140 1_555 1_555
O11 Nd1 2.395 1_555 1_555
O12 Nd1 2.607 1_555 1_555
O13 N8 1.222 1_555 1_555
O14 N9 1.220 1_555 1_555
O15 N9 1.220 1_555 1_555
O16 Nd1 2.501 1_555 1_555
H1 O16 0.805 1_555 1_555
O17 Nd1 2.460 1_555 1_555
H2 O17 0.813 1_555 1_555
N1 C3 1.319 1_555 1_555
N2 O2 1.240 1_555 1_555
N3 C5 1.453 1_555 1_555
N4 C8 1.319 1_555 1_555
N5 O7 1.243 1_555 1_555
N6 C10 1.475 1_555 1_555
N7 C13 1.328 1_555 1_555
N8 O12 1.232 1_555 1_555
N9 C15 1.467 1_555 1_555
C1 C2 1.427 1_555 1_555
C2 N2 1.452 1_555 1_555
C3 C2 1.399 1_555 1_555
H3 C3 0.930 1_555 1_555
C4 N1 1.344 1_555 1_555
H4 C4 0.930 1_555 1_555
C5 C1 1.432 1_555 1_555
C6 O6 1.274 1_555 1_555
C7 N5 1.444 1_555 1_555
C8 C7 1.395 1_555 1_555
H5 C8 0.931 1_555 1_555
C9 N4 1.341 1_555 1_555
H6 C9 0.930 1_555 1_555
C10 C6 1.425 1_555 1_555
C11 O11 1.260 1_555 1_555
C12 N8 1.447 1_555 1_555
C13 C12 1.380 1_555 1_555
H7 C13 0.931 1_555 1_555
C14 N7 1.339 1_555 1_555
H8 C14 0.930 1_555 1_555
C15 C11 1.444 1_555 1_555
C16 O16 1.436 1_555 1_555
H9 C16 0.970 1_555 1_555
H10 C16 0.970 1_555 1_555
C17 C16 1.360 1_555 1_555
H11 C17 0.960 1_555 1_555
H12 C17 0.960 1_555 1_555
H13 C17 0.961 1_555 1_555
C18 O17 1.440 1_555 1_555
H14 C18 0.970 1_555 1_555
H15 C18 0.969 1_555 1_555
C19 C18 1.481 1_555 1_555
H16 C19 0.960 1_555 1_555
H17 C19 0.960 1_555 1_555
H18 C19 0.960 1_555 1_555
O18 Nd1 2.453 1_555 1_555
H19 O18 0.894 1_555 1_555
C20 O18 1.440 1_555 1_555
H20 C20 0.970 1_555 1_555
H21 C20 0.970 1_555 1_555
C21 C20 1.543 1_555 1_555
H22 C21 0.959 1_555 1_555
H23 C21 0.960 1_555 1_555
H24 C21 0.961 1_555 1_555
C4 C5 1.371 1_555 1_555
C6 C7 1.421 1_555 1_555
C9 C10 1.357 1_555 1_555
C11 C12 1.447 1_555 1_555
C14 C15 1.377 1_555 1_555
#END

data_CSD_CIF_DZCDON
_audit_creation_date 1975-08-29
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD DZCDON
_chemical_formula_sum 'C8 H14 N2 O2'
_chemical_formula_moiety
;
C8 H14 N2 O2
;
_journal_coeditor_code "IUCr A12161"
_journal_coden_Cambridge 107
_journal_volume 31
_journal_year 1975
_journal_page_first 1372
_journal_name_full 'Acta Crystallogr.,Sect.B:Struct.Crystallogr.Cryst.Chem. '
loop_
_publ_author_name
"T.Srikrishnan"
"J.D.Dunitz"
_chemical_name_systematic
;
1,5-Diaza-6,10-cyclodecadione
;
_cell_volume    422.666
_exptl_crystal_density_diffrn 1.34
_exptl_special_details
;
z(H81) is -0.248not 0.248

;
_diffrn_ambient_temperature ?
_diffrn_special_details
;
The study was carried out at room temperature,in the range 283-303K

;
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.03
_refine_ls_wR_factor_gt 0.03
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P n'
_symmetry_Int_Tables_number 7
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2+x,-y,1/2+z
_cell_length_a 6.902
_cell_length_b 5.017
_cell_length_c 12.368
_cell_angle_alpha 90
_cell_angle_beta 99.28
_cell_angle_gamma 90
_cell_formula_units_Z 2
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
N 0.68
O 0.68
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C 0.21970 -0.19360 0.02180
C2 C 0.05760 -0.05040 0.17550
C3 C -0.10780 0.14290 0.17890
C4 C -0.28160 0.11980 0.08480
C5 C -0.17470 -0.01680 -0.08440
C6 C -0.06650 0.04920 -0.17630
C7 C 0.10800 -0.14050 -0.17960
C8 C 0.27760 -0.11120 -0.08440
H1 H 0.20200 0.20400 0.06900
H2 H 0.14500 -0.03200 0.24200
H3 H 0.00900 -0.23200 0.16700
H4 H -0.16400 0.08900 0.25200
H5 H -0.06900 0.34100 0.17700
H6 H -0.38900 0.23800 0.09800
H7 H -0.34100 -0.06700 0.08400
H8 H -0.21900 0.36800 -0.04700
H9 H -0.15800 0.04700 -0.24600
H10 H -0.01500 0.23600 -0.17100
H11 H 0.05400 -0.31900 -0.18400
H12 H 0.16200 -0.12000 -0.24800
H13 H 0.38600 -0.21600 -0.09700
H14 H 0.31800 0.07700 -0.08000
N1 N 0.16680 0.00380 0.08530
N2 N -0.22480 0.17490 -0.02180
O1 O 0.21300 -0.43930 0.04700
O2 O -0.21240 -0.26390 -0.06480
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
C1 C8 1.492 1_555 1_555
C2 C3 1.504 1_555 1_555
C3 C4 1.535 1_555 1_555
C4 H6 0.983 1_555 1_555
C5 C6 1.494 1_555 1_555
C6 C7 1.541 1_555 1_555
C7 C8 1.528 1_555 1_555
C8 H13 0.948 1_555 1_555
H1 N1 1.060 1_555 1_555
H2 C2 0.943 1_555 1_555
H3 C2 0.971 1_555 1_555
H4 C3 1.074 1_555 1_555
H5 C3 1.031 1_555 1_555
H7 C4 1.022 1_555 1_555
H8 N2 1.020 1_555 1_555
H9 C6 0.983 1_555 1_555
H10 C6 1.001 1_555 1_555
H11 C7 0.968 1_555 1_555
H12 C7 0.983 1_555 1_555
H14 C8 0.984 1_555 1_555
N1 C1 1.350 1_555 1_555
N2 C4 1.461 1_555 1_555
O1 C1 1.274 1_555 1_555
O2 C5 1.298 1_555 1_555
C2 N1 1.469 1_555 1_555
C5 N2 1.315 1_555 1_555
#END

data_CSD_CIF_EDAVOW
_audit_creation_date 2013-02-22
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD EDAVOW
_database_code_depnum_ccdc_archive 'CCDC 855844'
_chemical_formula_sum 'C40 H60 Hf2 N4 O8'
_chemical_formula_moiety
;
C40 H60 Hf2 N4 O8
;
_journal_coden_Cambridge 9
_journal_volume 51
_journal_year 2012
_journal_page_first 12075
_journal_name_full 'Inorg.Chem. '
loop_
_publ_author_name
"T.J.Boyle"
"L.A.M.Steele"
"P.D.Burton"
"S.M.Hoppe"
"C.Lockhart"
"M.A.Rodriguez"
_chemical_name_systematic
;
tris(μ₂-pyridin-2-ylmethanolato)-(pyridin-2-ylmethanolato)-tetra-t-butoxo-d
i-hafnium
;
_cell_volume   4452.994
_exptl_crystal_colour 'colorless'
_exptl_crystal_density_diffrn 1.614
_exptl_crystal_description 'irregular'
_diffrn_ambient_temperature 173
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.0389
_refine_ls_wR_factor_gt 0.0389
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 21/c'
_symmetry_Int_Tables_number 14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,1/2+y,1/2-z
3 -x,-y,-z
4 x,-1/2-y,-1/2+z
_cell_length_a 20.6679(15)
_cell_length_b 9.6220(7)
_cell_length_c 24.0736(17)
_cell_angle_alpha 90
_cell_angle_beta 111.543(1)
_cell_angle_gamma 90
_cell_formula_units_Z 4
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
Hf 1.42
N 0.71
O 0.68
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Hf1 Hf 0.290854(12) 0.42277(2) 0.565197(9)
Hf2 Hf 0.264878(12) 0.42933(2) 0.691204(9)
N1 N 0.1975(3) 0.2277(5) 0.6913(2)
N2 N 0.3075(3) 0.6607(5) 0.7194(2)
N3 N 0.0957(4) 0.5626(7) 0.5006(4)
N4 N 0.0314(3) 0.6861(7) 0.6993(3)
O1 O 0.27106(19) 0.2787(4) 0.62851(15)
O2 O 0.34962(19) 0.4761(4) 0.66076(16)
O3 O 0.21584(19) 0.5206(4) 0.60182(16)
O4 O 0.3048(2) 0.6018(4) 0.53431(19)
O5 O 0.2170(2) 0.3349(4) 0.49895(15)
O6 O 0.3712(2) 0.3245(4) 0.56228(17)
O7 O 0.3260(2) 0.3688(4) 0.76898(16)
O8 O 0.1873(2) 0.5109(4) 0.71137(18)
C1 C 0.2310(4) 0.1561(6) 0.6115(3)
H1 H 0.26230 0.07580 0.61530
H2 H 0.19960 0.16340 0.56920
C2 C 0.1896(3) 0.1331(6) 0.6489(2)
C3 C 0.1464(3) 0.0179(7) 0.6419(3)
H3 H 0.14060 -0.04680 0.61070
C4 C 0.1128(4) -0.0010(7) 0.6801(3)
H4 H 0.08330 -0.07910 0.67580
C5 C 0.1218(4) 0.0942(7) 0.7254(3)
H5 H 0.09910 0.08260 0.75290
C6 C 0.1648(4) 0.2064(7) 0.7292(3)
H6 H 0.17150 0.27190 0.76030
C7 C 0.3938(3) 0.5901(6) 0.6794(3)
H7 H 0.40330 0.62850 0.64500
H8 H 0.43860 0.56000 0.70980
C8 C 0.3621(3) 0.7013(6) 0.7054(2)
C9 C 0.3866(4) 0.8367(7) 0.7144(3)
H9 H 0.42450 0.86320 0.70350
C10 C 0.3559(4) 0.9329(7) 0.7394(3)
H10 H 0.37210 1.02610 0.74550
C11 C 0.3013(4) 0.8912(7) 0.7551(3)
H11 H 0.27950 0.95450 0.77300
C12 C 0.2789(3) 0.7544(6) 0.7443(3)
H12 H 0.24120 0.72590 0.75530
C13 C 0.1920(3) 0.6596(6) 0.5899(3)
H13 H 0.22920 0.71680 0.58470
H14 H 0.18310 0.69610 0.62480
C14 C 0.1270(3) 0.6751(6) 0.5353(3)
C15 C 0.1024(3) 0.8039(6) 0.5228(2)
H15 H 0.12600 0.88010 0.54680
C16 C 0.0442(4) 0.8231(8) 0.4761(3)
H16 H 0.02610 0.91480 0.46790
C17 C 0.0088(4) 0.7186(9) 0.4391(4)
H17 H -0.03290 0.73660 0.40610
C18 C 0.0354(4) 0.5862(9) 0.4512(4)
H18 H 0.01260 0.51120 0.42590
C19 C 0.3192(4) 0.6955(7) 0.4951(3)
C20 C 0.3596(9) 0.8120(14) 0.5300(5)
H19 H 0.33800 0.84550 0.55750
H20 H 0.36080 0.88730 0.50300
H21 H 0.40720 0.78110 0.55280
C21 C 0.2521(5) 0.7446(9) 0.4499(4)
H22 H 0.22910 0.66740 0.42350
H23 H 0.26110 0.81980 0.42630
H24 H 0.22200 0.77870 0.47030
C22 C 0.3575(8) 0.6192(14) 0.4617(7)
H25 H 0.40660 0.60930 0.48750
H26 H 0.35390 0.67170 0.42580
H27 H 0.33680 0.52690 0.45020
C23 C 0.1715(5) 0.3540(9) 0.3933(3)
H28 H 0.13570 0.42170 0.39240
H29 H 0.15530 0.29960 0.35620
H30 H 0.21440 0.40300 0.39700
C24 C 0.1171(4) 0.1968(9) 0.4451(3)
H31 H 0.12600 0.13760 0.48030
H32 H 0.09590 0.14120 0.40880
H33 H 0.08550 0.27220 0.44570
C25 C 0.1852(4) 0.2577(7) 0.4460(3)
C26 C 0.2359(5) 0.1421(9) 0.4444(4)
H34 H 0.27980 0.18370 0.44600
H35 H 0.21550 0.08860 0.40740
H36 H 0.24460 0.08030 0.47880
C27 C 0.4381(3) 0.2648(7) 0.5863(3)
C28 C 0.4924(4) 0.3786(10) 0.6074(4)
H37 H 0.48750 0.44190 0.57420
H38 H 0.53890 0.33710 0.62160
H39 H 0.48590 0.43050 0.64000
C29 C 0.4400(5) 0.1719(10) 0.6381(4)
H40 H 0.43130 0.22810 0.66860
H41 H 0.48570 0.12780 0.65550
H42 H 0.40400 0.10020 0.62360
C30 C 0.4512(4) 0.1823(9) 0.5376(3)
H43 H 0.41350 0.11490 0.52040
H44 H 0.49560 0.13300 0.55480
H45 H 0.45280 0.24570 0.50630
C31 C 0.3728(3) 0.3514(6) 0.8278(2)
C32 C 0.3524(5) 0.2226(7) 0.8540(3)
H46 H 0.30330 0.22870 0.84900
H47 H 0.38110 0.21620 0.89660
H48 H 0.35980 0.13990 0.83340
C33 C 0.4446(4) 0.3330(9) 0.8254(4)
H49 H 0.44490 0.25090 0.80140
H50 H 0.47880 0.32080 0.86600
H51 H 0.45660 0.41550 0.80730
C34 C 0.3695(4) 0.4799(7) 0.8635(3)
H52 H 0.38290 0.56180 0.84600
H53 H 0.40150 0.46880 0.90490
H54 H 0.32200 0.49180 0.86250
C35 C 0.1161(4) 0.5336(8) 0.6872(3)
H55 H 0.09200 0.44280 0.67910
H56 H 0.10450 0.58270 0.64860
C36 C 0.0897(3) 0.6173(8) 0.7270(3)
C37 C 0.1244(4) 0.6188(10) 0.7879(3)
H57 H 0.16570 0.56600 0.80600
C38 C 0.0974(5) 0.7000(14) 0.8222(5)
H58 H 0.11870 0.69990 0.86460
C39 C 0.0381(5) 0.7823(14) 0.7932(6)
H59 H 0.02060 0.84530 0.81470
C40 C 0.0073(5) 0.7671(11) 0.7332(5)
H60 H -0.03440 0.81740 0.71350
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Hf1 O1 2.207 1_555 1_555
Hf2 N1 2.389 1_555 1_555
N1 C2 1.332 1_555 1_555
N2 Hf2 2.399 1_555 1_555
N3 C14 1.375 1_555 1_555
N4 C36 1.321 1_555 1_555
O1 Hf2 2.130 1_555 1_555
O2 Hf1 2.231 1_555 1_555
O3 Hf1 2.252 1_555 1_555
O4 Hf1 1.939 1_555 1_555
O5 Hf1 1.949 1_555 1_555
O6 Hf1 1.934 1_555 1_555
O7 Hf2 1.924 1_555 1_555
O8 Hf2 1.999 1_555 1_555
C1 O1 1.413 1_555 1_555
H1 C1 0.990 1_555 1_555
H2 C1 0.989 1_555 1_555
C2 C1 1.469 1_555 1_555
C3 C2 1.394 1_555 1_555
H3 C3 0.949 1_555 1_555
C4 C3 1.353 1_555 1_555
H4 C4 0.949 1_555 1_555
C5 C4 1.383 1_555 1_555
H5 C5 0.948 1_555 1_555
C6 N1 1.336 1_555 1_555
H6 C6 0.949 1_555 1_555
C7 O2 1.392 1_555 1_555
H7 C7 0.990 1_555 1_555
H8 C7 0.990 1_555 1_555
C8 N2 1.349 1_555 1_555
C9 C8 1.386 1_555 1_555
H9 C9 0.948 1_555 1_555
C10 C9 1.379 1_555 1_555
H10 C10 0.950 1_555 1_555
C11 C10 1.375 1_555 1_555
H11 C11 0.950 1_555 1_555
C12 N2 1.335 1_555 1_555
H12 C12 0.951 1_555 1_555
C13 O3 1.418 1_555 1_555
H13 C13 0.990 1_555 1_555
H14 C13 0.988 1_555 1_555
C14 C13 1.503 1_555 1_555
C15 C14 1.331 1_555 1_555
H15 C15 0.950 1_555 1_555
C16 C15 1.324 1_555 1_555
H16 C16 0.950 1_555 1_555
C17 C16 1.364 1_555 1_555
H17 C17 0.949 1_555 1_555
C18 N3 1.389 1_555 1_555
H18 C18 0.950 1_555 1_555
C19 O4 1.414 1_555 1_555
C20 C19 1.464 1_555 1_555
H19 C20 0.979 1_555 1_555
H20 C20 0.980 1_555 1_555
H21 C20 0.980 1_555 1_555
C21 C19 1.491 1_555 1_555
H22 C21 0.980 1_555 1_555
H23 C21 0.979 1_555 1_555
H24 C21 0.980 1_555 1_555
C22 C19 1.510 1_555 1_555
H25 C22 0.981 1_555 1_555
H26 C22 0.980 1_555 1_555
H27 C22 0.981 1_555 1_555
C23 H28 0.980 1_555 1_555
H29 C23 0.982 1_555 1_555
H30 C23 0.979 1_555 1_555
C24 H31 0.981 1_555 1_555
H32 C24 0.980 1_555 1_555
H33 C24 0.980 1_555 1_555
C25 O5 1.412 1_555 1_555
C26 C25 1.538 1_555 1_555
H34 C26 0.979 1_555 1_555
H35 C26 0.980 1_555 1_555
H36 C26 0.981 1_555 1_555
C27 O6 1.410 1_555 1_555
C28 C27 1.516 1_555 1_555
H37 C28 0.980 1_555 1_555
H38 C28 0.979 1_555 1_555
H39 C28 0.980 1_555 1_555
C29 C27 1.523 1_555 1_555
H40 C29 0.980 1_555 1_555
H41 C29 0.978 1_555 1_555
H42 C29 0.980 1_555 1_555
C30 C27 1.520 1_555 1_555
H43 C30 0.981 1_555 1_555
H44 C30 0.980 1_555 1_555
H45 C30 0.979 1_555 1_555
C31 O7 1.401 1_555 1_555
C32 C31 1.519 1_555 1_555
H46 C32 0.979 1_555 1_555
H47 C32 0.980 1_555 1_555
H48 C32 0.979 1_555 1_555
C33 C31 1.516 1_555 1_555
H49 C33 0.980 1_555 1_555
H50 C33 0.980 1_555 1_555
H51 C33 0.980 1_555 1_555
C34 C31 1.522 1_555 1_555
H52 C34 0.980 1_555 1_555
H53 C34 0.979 1_555 1_555
H54 C34 0.980 1_555 1_555
C35 O8 1.387 1_555 1_555
H55 C35 0.989 1_555 1_555
H56 C35 0.990 1_555 1_555
C36 C35 1.499 1_555 1_555
C37 C36 1.375 1_555 1_555
H57 C37 0.950 1_555 1_555
C38 C37 1.394 1_555 1_555
H58 C38 0.952 1_555 1_555
C39 C38 1.410 1_555 1_555
H59 C39 0.951 1_555 1_555
C40 N4 1.349 1_555 1_555
H60 C40 0.950 1_555 1_555
Hf2 O2 2.179 1_555 1_555
Hf2 O3 2.197 1_555 1_555
C5 C6 1.380 1_555 1_555
C7 C8 1.506 1_555 1_555
C11 C12 1.388 1_555 1_555
C17 C18 1.376 1_555 1_555
C23 C25 1.511 1_555 1_555
C24 C25 1.517 1_555 1_555
C39 C40 1.356 1_555 1_555
#END

data_CSD_CIF_EDAXIS
_audit_creation_date 2013-02-22
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD EDAXIS
_database_code_depnum_ccdc_archive 'CCDC 869192'
_chemical_formula_sum 'C29.75 H38 B1 N3 O3 Zn1'
_chemical_formula_moiety
;
C28 H36 B1 N3 O3 Zn1,0.25(C7 H8)
;
_journal_coden_Cambridge 4
_journal_volume 134
_journal_year 2012
_journal_page_first 13018
_journal_name_full 'J.Am.Chem.Soc. '
loop_
_publ_author_name
"D.Mukherjee"
"A.Ellern"
"A.D.Sadow"
_chemical_name_systematic
;
(tris(4,4-dimethyl-4,5-dihydro-1,3-oxazol-2-yl)(phenyl)borato)-benzyl-zinc 
toluene solvate
;
_cell_volume   3107.144
_exptl_crystal_colour 'colorless'
_exptl_crystal_density_diffrn 1.201
_exptl_crystal_description 'block'
_diffrn_ambient_temperature 173
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.0484
_refine_ls_wR_factor_gt 0.0484
_symmetry_cell_setting triclinic
_symmetry_space_group_name_H-M 'P -1'
_symmetry_Int_Tables_number 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,-z
_cell_length_a 14.7150(19)
_cell_length_b 15.190(2)
_cell_length_c 15.357(2)
_cell_angle_alpha 92.092(2)
_cell_angle_beta 107.853(2)
_cell_angle_gamma 106.327(2)
_cell_formula_units_Z 4
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
B 0.83
N 0.68
O 0.68
Zn 1.22
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Zn1 Zn 0.29434(2) 0.178027(19) 0.117849(19)
Zn2 Zn 0.09472(2) 0.76120(2) 0.41392(2)
B1 B 0.50146(19) 0.25518(19) 0.08479(19)
B2 B 0.2346(2) 0.95005(19) 0.53369(19)
C1 C 0.4165(3) 0.0924(2) 0.3228(2)
H1 H 0.34360 0.07750 0.29560
H2 H 0.43390 0.08210 0.38770
H3 H 0.44020 0.05260 0.28920
C2 C 0.4661(2) 0.19324(18) 0.31662(17)
C3 C 0.4356(3) 0.2576(2) 0.3725(2)
H4 H 0.46460 0.32180 0.36390
H5 H 0.46030 0.25070 0.43800
H6 H 0.36230 0.24170 0.35160
C4 C 0.5799(2) 0.2165(2) 0.34014(19)
H7 H 0.61540 0.26910 0.39040
H8 H 0.60210 0.16250 0.36000
C5 C 0.51137(18) 0.23488(17) 0.19138(17)
C6 C 0.3049(3) 0.4197(3) 0.1554(3)
H9 H 0.25370 0.37470 0.17320
H10 H 0.29010 0.47880 0.15210
H11 H 0.37100 0.42890 0.20140
C7 C 0.3046(2) 0.3840(2) 0.0621(2)
C8 C 0.2014(2) 0.3600(2) -0.0080(3)
H12 H 0.20030 0.32750 -0.06490
H13 H 0.18380 0.41680 -0.02140
H14 H 0.15280 0.31990 0.01650
C9 C 0.3842(2) 0.4499(2) 0.0297(3)
H15 H 0.35600 0.45620 -0.03630
H16 H 0.40980 0.51190 0.06640
C10 C 0.42909(18) 0.32160(17) 0.06460(18)
C11 C 0.3198(2) -0.0503(2) 0.0538(2)
H17 H 0.38970 -0.03170 0.09480
H18 H 0.30130 -0.11360 0.02320
H19 H 0.27590 -0.04770 0.08990
C12 C 0.30831(19) 0.01565(17) -0.01919(17)
C13 C 0.2002(2) -0.0087(2) -0.0826(2)
H20 H 0.15640 -0.00910 -0.04570
H21 H 0.18040 -0.07010 -0.11780
H22 H 0.19410 0.03740 -0.12530
C14 C 0.3825(2) 0.02223(19) -0.0722(2)
H23 H 0.40570 -0.03310 -0.06900
H24 H 0.35130 0.02820 -0.13780
C15 C 0.43114(18) 0.15393(17) 0.02596(16)
C16 C 0.60371(18) 0.30044(17) 0.06400(18)
C17 C 0.6085(2) 0.29129(19) -0.0253(2)
H25 H 0.55060 0.25500 -0.07380
C18 C 0.6963(3) 0.3342(2) -0.0453(3)
H26 H 0.69750 0.32540 -0.10650
C19 C 0.7799(2) 0.3885(2) 0.0229(3)
H27 H 0.83930 0.41750 0.00930
C20 C 0.7776(2) 0.4009(2) 0.1109(3)
H28 H 0.83540 0.43900 0.15830
C21 C 0.6907(2) 0.3577(2) 0.1311(2)
H29 H 0.69060 0.36760 0.19260
C22 C 0.16915(19) 0.11868(19) 0.14736(19)
H30 H 0.14770 0.05120 0.12760
H31 H 0.18480 0.12840 0.21510
C23 C 0.08397(18) 0.15465(17) 0.10276(18)
C24 C 0.0574(2) 0.21756(19) 0.1512(2)
H32 H 0.09300 0.23630 0.21520
C25 C -0.0194(2) 0.25322(19) 0.1083(2)
H33 H -0.03570 0.29590 0.14300
C26 C -0.0725(2) 0.2268(2) 0.0150(2)
H34 H -0.12480 0.25160 -0.01460
C27 C -0.0488(2) 0.1644(2) -0.0344(2)
H35 H -0.08550 0.14550 -0.09820
C28 C 0.02876(19) 0.12888(18) 0.00861(19)
H36 H 0.04450 0.08620 -0.02660
C29 C 0.1290(2) 0.6440(2) 0.6279(2)
H37 H 0.09460 0.60540 0.56770
H38 H 0.10790 0.61090 0.67540
H39 H 0.20170 0.65780 0.64280
C30 C 0.1025(2) 0.73380(18) 0.62434(18)
C31 C -0.0105(2) 0.7147(2) 0.5971(2)
H40 H -0.02620 0.77320 0.59130
H41 H -0.03440 0.68430 0.64470
H42 H -0.04360 0.67420 0.53790
C32 C 0.1608(2) 0.8024(2) 0.71381(19)
H43 H 0.11520 0.80980 0.74740
H44 H 0.21410 0.78070 0.75490
C33 C 0.19111(18) 0.86990(17) 0.59232(16)
C34 C 0.2657(2) 0.8237(2) 0.26703(19)
H45 H 0.19880 0.77960 0.23650
H46 H 0.31100 0.81610 0.23410
H47 H 0.26150 0.88690 0.26660
C35 C 0.30575(18) 0.80549(17) 0.36674(17)
C36 C 0.3099(2) 0.70711(19) 0.3711(2)
H48 H 0.32980 0.69590 0.43570
H49 H 0.35890 0.69810 0.34350
H50 H 0.24360 0.66370 0.33710
C37 C 0.40645(19) 0.87763(17) 0.42169(18)
H51 H 0.45270 0.84760 0.46110
H52 H 0.43850 0.91150 0.37960
C38 C 0.28443(18) 0.89926(16) 0.47215(16)
C39 C -0.1177(2) 0.8626(3) 0.3353(3)
H53 H -0.13290 0.79750 0.31170
H54 H -0.16730 0.88830 0.29570
H55 H -0.12000 0.86730 0.39830
C40 C -0.0137(2) 0.9165(2) 0.33557(19)
C41 C -0.0018(3) 0.9024(3) 0.2419(2)
H56 H 0.06770 0.93380 0.24610
H57 H -0.04700 0.92820 0.19680
H58 H -0.01840 0.83610 0.22230
C42 C 0.0156(3) 1.0186(3) 0.3723(2)
H59 H 0.01860 1.05730 0.32210
H60 H -0.03340 1.03010 0.39970
C43 C 0.1322(2) 0.95757(19) 0.45636(18)
C44 C 0.3142(2) 1.04540(17) 0.59489(18)
C45 C 0.3260(2) 1.13092(19) 0.5612(2)
H61 H 0.28520 1.13360 0.50060
C46 C 0.3960(3) 1.2121(2) 0.6139(2)
H62 H 0.40180 1.26910 0.58910
C47 C 0.4571(3) 1.2105(2) 0.7023(2)
H63 H 0.50380 1.26610 0.73880
C48 C 0.4491(2) 1.1267(2) 0.7366(2)
H64 H 0.49160 1.12430 0.79660
C49 C 0.3790(2) 1.04598(19) 0.68348(18)
H65 H 0.37490 0.98910 0.70820
C50 C -0.0066(2) 0.6418(2) 0.3443(2)
H66 H -0.02100 0.59950 0.38930
H67 H -0.06970 0.65430 0.31040
C51 C 0.02461(19) 0.59398(18) 0.27755(18)
C52 C 0.0686(2) 0.52416(19) 0.3005(2)
H68 H 0.07840 0.50610 0.36040
C53 C 0.0982(2) 0.4806(2) 0.2386(2)
H69 H 0.12910 0.43400 0.25660
C54 C 0.0833(2) 0.5044(2) 0.1506(2)
H70 H 0.10190 0.47310 0.10740
C55 C 0.0413(2) 0.5739(2) 0.1261(2)
H71 H 0.03220 0.59160 0.06610
C56 C 0.0120(2) 0.6182(2) 0.18840(19)
H72 H -0.01710 0.66590 0.17030
C57 C 0.3585(11) 0.4254(8) 0.7552(10)
H73 H 0.42470 0.45290 0.80210
H74 H 0.34070 0.35780 0.74990
H75 H 0.30840 0.44570 0.77320
C58 C 0.361(1) 0.4540(5) 0.6696(7)
C59 C 0.2783(7) 0.4682(6) 0.6052(10)
H76 H 0.22050 0.46660 0.62130
C60 C 0.2801(8) 0.4848(6) 0.5173(9)
H77 H 0.22360 0.49450 0.47320
C61 C 0.3647(11) 0.4872(6) 0.4937(7)
H78 H 0.36590 0.49850 0.43360
C62 C 0.4474(8) 0.4729(7) 0.5581(10)
H79 H 0.50520 0.47450 0.54200
C63 C 0.4456(8) 0.4564(6) 0.6461(9)
H80 H 0.50210 0.44670 0.69010
N1 N 0.43520(16) 0.20911(15) 0.21859(14)
N2 N 0.34054(16) 0.30106(15) 0.07113(17)
N3 N 0.34319(15) 0.11153(14) 0.02927(14)
N4 N 0.13898(16) 0.78695(15) 0.55588(14)
N5 N 0.23887(15) 0.82418(14) 0.41644(14)
N6 N 0.06480(17) 0.88679(16) 0.40358(15)
O1 O 0.60034(13) 0.24066(14) 0.25623(13)
O2 O 0.46438(14) 0.40720(13) 0.04395(16)
O3 O 0.46557(13) 0.10532(12) -0.02544(13)
O4 O 0.20403(15) 0.88933(13) 0.68327(12)
O5 O 0.38126(13) 0.94018(12) 0.47801(12)
O6 O 0.11481(17) 1.03927(14) 0.44259(15)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Zn1 C22 2.005 1_555 1_555
Zn2 C50 2.004 1_555 1_555
B1 C5 1.647 1_555 1_555
B2 C33 1.642 1_555 1_555
C1 H1 0.979 1_555 1_555
H2 C1 0.980 1_555 1_555
H3 C1 0.980 1_555 1_555
C2 C1 1.521 1_555 1_555
C3 C2 1.522 1_555 1_555
H4 C3 0.980 1_555 1_555
H5 C3 0.980 1_555 1_555
H6 C3 0.980 1_555 1_555
C4 C2 1.532 1_555 1_555
H7 C4 0.990 1_555 1_555
H8 C4 0.990 1_555 1_555
C5 N1 1.279 1_555 1_555
C6 H9 0.980 1_555 1_555
H10 C6 0.981 1_555 1_555
H11 C6 0.980 1_555 1_555
C7 C6 1.512 1_555 1_555
C8 C7 1.502 1_555 1_555
H12 C8 0.981 1_555 1_555
H13 C8 0.980 1_555 1_555
H14 C8 0.980 1_555 1_555
C9 C7 1.535 1_555 1_555
H15 C9 0.990 1_555 1_555
H16 C9 0.989 1_555 1_555
C10 B1 1.635 1_555 1_555
C11 H17 0.980 1_555 1_555
H18 C11 0.980 1_555 1_555
H19 C11 0.979 1_555 1_555
C12 C11 1.533 1_555 1_555
C13 C12 1.519 1_555 1_555
H20 C13 0.979 1_555 1_555
H21 C13 0.980 1_555 1_555
H22 C13 0.980 1_555 1_555
C14 C12 1.534 1_555 1_555
H23 C14 0.990 1_555 1_555
H24 C14 0.990 1_555 1_555
C15 B1 1.638 1_555 1_555
C16 B1 1.602 1_555 1_555
C17 C16 1.399 1_555 1_555
H25 C17 0.949 1_555 1_555
C18 C17 1.405 1_555 1_555
H26 C18 0.951 1_555 1_555
C19 C18 1.366 1_555 1_555
H27 C19 0.951 1_555 1_555
C20 C19 1.370 1_555 1_555
H28 C20 0.949 1_555 1_555
C21 C16 1.399 1_555 1_555
H29 C21 0.951 1_555 1_555
C22 H30 0.989 1_555 1_555
H31 C22 0.990 1_555 1_555
C23 C22 1.492 1_555 1_555
C24 C23 1.399 1_555 1_555
H32 C24 0.949 1_555 1_555
C25 C24 1.385 1_555 1_555
H33 C25 0.950 1_555 1_555
C26 C25 1.386 1_555 1_555
H34 C26 0.950 1_555 1_555
C27 C26 1.375 1_555 1_555
H35 C27 0.950 1_555 1_555
C28 C23 1.401 1_555 1_555
H36 C28 0.950 1_555 1_555
C29 H37 0.980 1_555 1_555
H38 C29 0.979 1_555 1_555
H39 C29 0.980 1_555 1_555
C30 C29 1.519 1_555 1_555
C31 C30 1.522 1_555 1_555
H40 C31 0.980 1_555 1_555
H41 C31 0.981 1_555 1_555
H42 C31 0.981 1_555 1_555
C32 C30 1.543 1_555 1_555
H43 C32 0.990 1_555 1_555
H44 C32 0.989 1_555 1_555
C33 N4 1.277 1_555 1_555
C34 H45 0.980 1_555 1_555
H46 C34 0.979 1_555 1_555
H47 C34 0.979 1_555 1_555
C35 C34 1.529 1_555 1_555
C36 C35 1.516 1_555 1_555
H48 C36 0.980 1_555 1_555
H49 C36 0.978 1_555 1_555
H50 C36 0.980 1_555 1_555
C37 C35 1.537 1_555 1_555
H51 C37 0.990 1_555 1_555
H52 C37 0.990 1_555 1_555
C38 B2 1.648 1_555 1_555
C39 H53 0.979 1_555 1_555
H54 C39 0.980 1_555 1_555
H55 C39 0.979 1_555 1_555
C40 C39 1.518 1_555 1_555
C41 C40 1.516 1_555 1_555
H56 C41 0.980 1_555 1_555
H57 C41 0.980 1_555 1_555
H58 C41 0.979 1_555 1_555
C42 C40 1.523 1_555 1_555
H59 C42 0.991 1_555 1_555
H60 C42 0.989 1_555 1_555
C43 B2 1.644 1_555 1_555
C44 B2 1.620 1_555 1_555
C45 C44 1.401 1_555 1_555
H61 C45 0.950 1_555 1_555
C46 C45 1.392 1_555 1_555
H62 C46 0.951 1_555 1_555
C47 C46 1.385 1_555 1_555
H63 C47 0.950 1_555 1_555
C48 C47 1.384 1_555 1_555
H64 C48 0.950 1_555 1_555
C49 C44 1.400 1_555 1_555
H65 C49 0.950 1_555 1_555
C50 H66 0.990 1_555 1_555
H67 C50 0.990 1_555 1_555
C51 C50 1.487 1_555 1_555
C52 C51 1.393 1_555 1_555
H68 C52 0.950 1_555 1_555
C53 C52 1.379 1_555 1_555
H69 C53 0.950 1_555 1_555
C54 C53 1.380 1_555 1_555
H70 C54 0.950 1_555 1_555
C55 C54 1.375 1_555 1_555
H71 C55 0.950 1_555 1_555
C56 C51 1.401 1_555 1_555
H72 C56 0.950 1_555 1_555
C57 H73 0.980 1_555 1_555
H74 C57 0.979 1_555 1_555
H75 C57 0.981 1_555 1_555
C58 C57 1.407 1_555 1_555
C59 C58 1.390 1_555 1_555
H76 C59 0.950 1_555 1_555
C60 C59 1.389 1_555 1_555
H77 C60 0.950 1_555 1_555
C61 C60 1.391 1_555 1_555
H78 C61 0.949 1_555 1_555
C62 C61 1.390 1_555 1_555
H79 C62 0.950 1_555 1_555
C63 C58 1.390 1_555 1_555
H80 C63 0.949 1_555 1_555
N1 Zn1 2.084 1_555 1_555
N2 Zn1 2.038 1_555 1_555
N3 Zn1 2.072 1_555 1_555
N4 Zn2 2.062 1_555 1_555
N5 Zn2 2.055 1_555 1_555
N6 Zn2 2.076 1_555 1_555
O1 C4 1.448 1_555 1_555
O2 C9 1.464 1_555 1_555
O3 C14 1.460 1_555 1_555
O4 C32 1.457 1_555 1_555
O5 C37 1.457 1_555 1_555
O6 C42 1.465 1_555 1_555
C2 N1 1.483 1_555 1_555
C5 O1 1.358 1_555 1_555
C7 N2 1.493 1_555 1_555
C10 N2 1.288 1_555 1_555
C10 O2 1.346 1_555 1_555
C12 N3 1.485 1_555 1_555
C15 N3 1.291 1_555 1_555
C15 O3 1.356 1_555 1_555
C20 C21 1.396 1_555 1_555
C27 C28 1.393 1_555 1_555
C30 N4 1.486 1_555 1_555
C33 O4 1.360 1_555 1_555
C35 N5 1.494 1_555 1_555
C38 N5 1.276 1_555 1_555
C38 O5 1.358 1_555 1_555
C40 N6 1.489 1_555 1_555
C43 N6 1.281 1_555 1_555
C43 O6 1.347 1_555 1_555
C48 C49 1.390 1_555 1_555
C55 C56 1.387 1_555 1_555
C62 C63 1.390 1_555 1_555
#END

data_CSD_CIF_EFUVEG
_audit_creation_date 2002-08-15
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD EFUVEG
_database_code_depnum_ccdc_archive 'CCDC 178464'
_chemical_formula_sum 'C77 H70 Au4 Br2 Cl2 F12 O1 P4 Sb2'
_chemical_formula_moiety
;
C72 H60 Au4 Br2 P4 2+,2(F6 Sb1 1-),C1 H2 Cl2,C4 H8 O1
;
_journal_coden_Cambridge 40
_journal_volume 99
_journal_year 2002
_journal_page_first 4916
_journal_name_full 'Proc.Nat.Acad.Sci.USA '
loop_
_publ_author_name
"H.Schmidbaur"
"A.Hamel"
"N.W.Mitzel"
"A.Schier"
"S.Nogai"
_chemical_name_systematic
;
bis(μ₂-Bromo)-tetrakis(triphenylphosphine)-tetra-gold(i) 
bis(hexafluoro-antimony) dichloromethane tetrahydrofuran solvate
;
_chemical_melting_point 404.15
_cell_volume   9323.940
_exptl_crystal_colour 'colorless'
_exptl_crystal_density_diffrn 1.87
_exptl_special_details
;
Melts with decomposition.
isomorphous with the Cl analogue

;
_exptl_crystal_description 'block'
_exptl_crystal_preparation 'dichloromethane/tetrahydrofuran/pentane'
_diffrn_ambient_temperature 143
_diffrn_special_details
;
Racemic twin with a BASF of 0.496

;
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.0341
_refine_ls_wR_factor_gt 0.0341
_symmetry_cell_setting tetragonal
_symmetry_space_group_name_H-M 'I -4'
_symmetry_Int_Tables_number 82
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,z
3 y,-x,-z
4 -y,x,-z
5 1/2+x,1/2+y,1/2+z
6 1/2-x,1/2-y,1/2+z
7 1/2+y,1/2-x,1/2-z
8 1/2-y,1/2+x,1/2-z
_cell_length_a 25.7428(2)
_cell_length_b 25.7428(2)
_cell_length_c 14.0698(2)
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
Au 1.50
Br 1.21
Cl 0.99
F 0.64
O 0.68
P 1.05
Sb 1.46
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Au1 Au -0.072034(13) -0.995090(13) -0.55814(3)
Au2 Au -0.428470(13) -0.997061(14) -0.19141(3)
Br1 Br 0.00000 -1.00000 -0.67432(11)
Br2 Br -0.50000 -1.00000 -0.07465(11)
P1 P -0.14747(9) -0.99299(9) -0.47619(17)
P2 P -0.35314(9) -0.99243(10) -0.27329(18)
C1 C -0.1457(4) -1.0326(4) -0.3682(8)
C2 C -0.1338(4) -1.0846(4) -0.3791(9)
H1 H -0.12760 -1.09910 -0.44020
C3 C -0.1311(4) -1.1160(4) -0.2953(10)
H2 H -0.12220 -1.15160 -0.30100
C4 C -0.1408(5) -1.0964(5) -0.2093(10)
H3 H -0.13850 -1.11780 -0.15450
C5 C -0.1547(5) -1.0426(5) -0.2007(10)
H4 H -0.16220 -1.02850 -0.13980
C6 C -0.1571(4) -1.0118(4) -0.2786(8)
H5 H -0.16650 -0.97620 -0.27250
C7 C -0.1643(4) -0.9283(4) -0.4406(8)
C8 C -0.1316(4) -0.9004(4) -0.3793(8)
H6 H -0.10200 -0.91720 -0.35300
C9 C -0.1413(5) -0.8500(4) -0.3567(10)
H7 H -0.11810 -0.83170 -0.31640
C10 C -0.1846(5) -0.8254(4) -0.3919(10)
H8 H -0.19140 -0.79030 -0.37470
C11 C -0.2180(5) -0.8507(4) -0.4513(10)
H9 H -0.24790 -0.83330 -0.47490
C12 C -0.2082(4) -0.9029(4) -0.4780(9)
H10 H -0.23090 -0.92040 -0.52050
C13 C -0.1984(4) -1.0176(4) -0.5526(8)
C14 C -0.2016(4) -0.9976(4) -0.6456(8)
H11 H -0.17750 -0.97200 -0.66610
C15 C -0.2400(5) -1.0152(5) -0.7076(10)
H12 H -0.24310 -1.00050 -0.76930
C16 C -0.2735(4) -1.0541(4) -0.6792(9)
H13 H -0.29920 -1.06670 -0.72160
C17 C -0.2695(4) -1.0746(4) -0.5891(11)
H14 H -0.29230 -1.10190 -0.57130
C18 C -0.2333(4) -1.0569(4) -0.5230(9)
H15 H -0.23210 -1.07070 -0.46040
C19 C -0.3555(4) -0.9527(4) -0.3765(8)
C20 C -0.3732(4) -0.9005(4) -0.3672(9)
H16 H -0.38320 -0.88780 -0.30640
C21 C -0.3761(5) -0.8683(5) -0.4449(10)
H17 H -0.38830 -0.83370 -0.43770
C22 C -0.3610(5) -0.8863(6) -0.5345(11)
H18 H -0.36230 -0.86370 -0.58790
C23 C -0.3442(4) -0.9369(4) -0.5454(8)
H19 H -0.33500 -0.94910 -0.60680
C24 C -0.3405(4) -0.9699(4) -0.4686(8)
H20 H -0.32800 -1.00430 -0.47720
C25 C -0.3304(4) -1.0562(4) -0.3082(9)
C26 C -0.3612(4) -1.0841(4) -0.3729(8)
H21 H -0.39130 -1.06880 -0.40020
C27 C -0.3467(5) -1.1354(5) -0.3968(10)
H22 H -0.36700 -1.15480 -0.44070
C28 C -0.3039(5) -1.1569(4) -0.3571(11)
H23 H -0.29400 -1.19120 -0.37450
C29 C -0.2739(5) -1.1296(4) -0.2907(10)
H24 H -0.24470 -1.14570 -0.26170
C30 C -0.2870(4) -1.0794(4) -0.2679(9)
H25 H -0.26630 -1.06040 -0.22420
C31 C -0.3038(4) -0.9648(4) -0.1949(9)
C32 C -0.2674(4) -0.9296(4) -0.2277(9)
H26 H -0.26710 -0.92000 -0.29290
C33 C -0.2315(4) -0.9083(5) -0.1662(9)
H27 H -0.20610 -0.88470 -0.18910
C34 C -0.2328(4) -0.9210(5) -0.0748(10)
H28 H -0.20850 -0.90540 -0.03280
C35 C -0.2691(5) -0.9568(5) -0.0380(8)
H29 H -0.26900 -0.96630 0.02730
C36 C -0.3049(4) -0.9776(5) -0.1011(9)
H30 H -0.33060 -1.00110 -0.07850
Sb1 Sb -0.27430(3) -0.84673(3) 0.20285(6)
F1 F -0.2528(5) -0.8662(6) 0.3241(7)
F2 F -0.2160(4) -0.8757(6) 0.1500(8)
F3 F -0.2982(4) -0.8293(6) 0.0848(7)
F4 F -0.3073(7) -0.9098(6) 0.1785(19)
F5 F -0.2428(6) -0.7853(5) 0.2209(12)
F6 F -0.3366(4) -0.8228(6) 0.2543(9)
C37 C -0.4126(12) -0.9634(10) 0.184(2)
H31 H -0.43640 -0.97600 0.23450
H32 H -0.38220 -0.94730 0.21590
Cl1 Cl -0.3915(3) -1.0161(2) 0.1175(5)
Cl2 Cl -0.4441(4) -0.9168(3) 0.1175(5)
O1 O -0.24080 -1.08230 0.04780
C38 C -0.23950 -1.10790 -0.03580
H33 H -0.20950 -1.09420 -0.07210
H34 H -0.27120 -1.09800 -0.07140
C39 C -0.23580 -1.16860 -0.03830
H35 H -0.26750 -1.18370 -0.06710
H36 H -0.20530 -1.17980 -0.07600
C40 C -0.23060 -1.18520 0.05970
H37 H -0.26280 -1.20230 0.08240
H38 H -0.20110 -1.20950 0.06730
C41 C -0.22140 -1.13770 0.10940
H39 H -0.18380 -1.13500 0.12340
H40 H -0.24010 -1.13890 0.17090
Au1B Au 0.004910(13) -0.927966(13) -0.44186(3)
Au1A Au 0.072034(13) -1.004910(13) -0.55814(3)
Au1C Au -0.004910(13) -1.072034(13) -0.44186(3)
P1A P 0.14747(9) -1.00701(9) -0.47619(17)
C1A C 0.1457(4) -0.9674(4) -0.3682(8)
C2A C 0.1338(4) -0.9154(4) -0.3791(9)
H1A H 0.12760 -0.90090 -0.44020
C3A C 0.1311(4) -0.8840(4) -0.2953(10)
H2A H 0.12220 -0.84840 -0.30100
C4A C 0.1408(5) -0.9036(5) -0.2093(10)
H3A H 0.13850 -0.88220 -0.15450
C5A C 0.1547(5) -0.9574(5) -0.2007(10)
H4A H 0.16220 -0.97150 -0.13980
C6A C 0.1571(4) -0.9882(4) -0.2786(8)
H5A H 0.16650 -1.02380 -0.27250
C7A C 0.1643(4) -1.0717(4) -0.4406(8)
C8A C 0.1316(4) -1.0996(4) -0.3793(8)
H6A H 0.10200 -1.08280 -0.35300
C9A C 0.1413(5) -1.1500(4) -0.3567(10)
H7A H 0.11810 -1.16830 -0.31640
C10A C 0.1846(5) -1.1746(4) -0.3919(10)
H8A H 0.19140 -1.20970 -0.37470
C11A C 0.2180(5) -1.1493(4) -0.4513(10)
H9A H 0.24790 -1.16670 -0.47490
C12A C 0.2082(4) -1.0971(4) -0.4780(9)
H10A H 0.23090 -1.07960 -0.52050
C13A C 0.1984(4) -0.9824(4) -0.5526(8)
C14A C 0.2016(4) -1.0024(4) -0.6456(8)
H11A H 0.17750 -1.02800 -0.66610
C15A C 0.2400(5) -0.9848(5) -0.7076(10)
H12A H 0.24310 -0.99950 -0.76930
C16A C 0.2735(4) -0.9459(4) -0.6792(9)
H13A H 0.29920 -0.93330 -0.72160
C17A C 0.2695(4) -0.9254(4) -0.5891(11)
H14A H 0.29230 -0.89810 -0.57130
C18A C 0.2333(4) -0.9431(4) -0.5230(9)
H15A H 0.23210 -0.92930 -0.46040
Br1C Br 0.00000 -1.00000 -0.32568(11)
P1B P 0.00701(9) -0.85253(9) -0.52381(17)
C1B C -0.0326(4) -0.8543(4) -0.6318(8)
C2B C -0.0846(4) -0.8662(4) -0.6209(9)
H1B H -0.09910 -0.87240 -0.55980
C3B C -0.1160(4) -0.8689(4) -0.7047(10)
H2B H -0.15160 -0.87780 -0.69900
C4B C -0.0964(5) -0.8592(5) -0.7907(10)
H3B H -0.11780 -0.86150 -0.84550
C5B C -0.0426(5) -0.8453(5) -0.7993(10)
H4B H -0.02850 -0.83780 -0.86020
C6B C -0.0118(4) -0.8429(4) -0.7214(8)
H5B H 0.02380 -0.83350 -0.72750
C7B C 0.0717(4) -0.8357(4) -0.5594(8)
C8B C 0.0996(4) -0.8684(4) -0.6207(8)
H6B H 0.08280 -0.89800 -0.64700
C9B C 0.1500(5) -0.8587(4) -0.6433(10)
H7B H 0.16830 -0.88190 -0.68360
C10B C 0.1746(5) -0.8154(4) -0.6081(10)
H8B H 0.20970 -0.80860 -0.62530
C11B C 0.1493(5) -0.7820(4) -0.5487(10)
H9B H 0.16670 -0.75210 -0.52510
C12B C 0.0971(4) -0.7918(4) -0.5220(9)
H10B H 0.07960 -0.76910 -0.47950
C13B C -0.0176(4) -0.8016(4) -0.4474(8)
C14B C 0.0024(4) -0.7984(4) -0.3544(8)
H11B H 0.02800 -0.82250 -0.33390
C15B C -0.0152(5) -0.7600(5) -0.2924(10)
H12B H -0.00050 -0.75690 -0.23070
C16B C -0.0541(4) -0.7265(4) -0.3208(9)
H13B H -0.06670 -0.70080 -0.27840
C17B C -0.0746(4) -0.7305(4) -0.4109(11)
H14B H -0.10190 -0.70770 -0.42870
C18B C -0.0569(4) -0.7667(4) -0.4770(9)
H15B H -0.07070 -0.76790 -0.53960
P1C P -0.00701(9) -1.14747(9) -0.52381(17)
C1C C 0.0326(4) -1.1457(4) -0.6318(8)
C2C C 0.0846(4) -1.1338(4) -0.6209(9)
H1C H 0.09910 -1.12760 -0.55980
C3C C 0.1160(4) -1.1311(4) -0.7047(10)
H2C H 0.15160 -1.12220 -0.69900
C4C C 0.0964(5) -1.1408(5) -0.7907(10)
H3C H 0.11780 -1.13850 -0.84550
C5C C 0.0426(5) -1.1547(5) -0.7993(10)
H4C H 0.02850 -1.16220 -0.86020
C6C C 0.0118(4) -1.1571(4) -0.7214(8)
H5C H -0.02380 -1.16650 -0.72750
C7C C -0.0717(4) -1.1643(4) -0.5594(8)
C8C C -0.0996(4) -1.1316(4) -0.6207(8)
H6C H -0.08280 -1.10200 -0.64700
C9C C -0.1500(5) -1.1413(4) -0.6433(10)
H7C H -0.16830 -1.11810 -0.68360
C10C C -0.1746(5) -1.1846(4) -0.6081(10)
H8C H -0.20970 -1.19140 -0.62530
C11C C -0.1493(5) -1.2180(4) -0.5487(10)
H9C H -0.16670 -1.24790 -0.52510
C12C C -0.0971(4) -1.2082(4) -0.5220(9)
H10C H -0.07960 -1.23090 -0.47950
C13C C 0.0176(4) -1.1984(4) -0.4474(8)
C14C C -0.0024(4) -1.2016(4) -0.3544(8)
H11C H -0.02800 -1.17750 -0.33390
C15C C 0.0152(5) -1.2400(5) -0.2924(10)
H12C H 0.00050 -1.24310 -0.23070
C16C C 0.0541(4) -1.2735(4) -0.3208(9)
H13C H 0.06670 -1.29920 -0.27840
C17C C 0.0746(4) -1.2695(4) -0.4109(11)
H14C H 0.10190 -1.29230 -0.42870
C18C C 0.0569(4) -1.2333(4) -0.4770(9)
H15C H 0.07070 -1.23210 -0.53960
Au2F Au -0.497061(13) -1.071530(14) -0.30859(3)
Au2A Au -0.571530(13) -1.002939(14) -0.19141(3)
Au2G Au -0.502939(13) -0.928470(14) -0.30859(3)
P2A P -0.64686(9) -1.00757(10) -0.27329(18)
C19A C -0.6445(4) -1.0473(4) -0.3765(8)
C20A C -0.6268(4) -1.0995(4) -0.3672(9)
H16A H -0.61680 -1.11220 -0.30640
C21A C -0.6239(5) -1.1317(5) -0.4449(10)
H17A H -0.61170 -1.16630 -0.43770
C22A C -0.6390(5) -1.1137(6) -0.5345(11)
H18A H -0.63770 -1.13630 -0.58790
C23A C -0.6558(4) -1.0631(4) -0.5454(8)
H19A H -0.66500 -1.05090 -0.60680
C24A C -0.6595(4) -1.0301(4) -0.4686(8)
H20A H -0.67200 -0.99570 -0.47720
C25A C -0.6696(4) -0.9438(4) -0.3082(9)
C26A C -0.6388(4) -0.9159(4) -0.3729(8)
H21A H -0.60870 -0.93120 -0.40020
C27A C -0.6533(5) -0.8646(5) -0.3968(10)
H22A H -0.63300 -0.84520 -0.44070
C28A C -0.6961(5) -0.8431(4) -0.3571(11)
H23A H -0.70600 -0.80880 -0.37450
C29A C -0.7261(5) -0.8704(4) -0.2907(10)
H24A H -0.75530 -0.85430 -0.26170
C30A C -0.7130(4) -0.9206(4) -0.2679(9)
H25A H -0.73370 -0.93960 -0.22420
C31A C -0.6962(4) -1.0352(4) -0.1949(9)
C32A C -0.7326(4) -1.0704(4) -0.2277(9)
H26A H -0.73290 -1.08000 -0.29290
C33A C -0.7685(4) -1.0917(5) -0.1662(9)
H27A H -0.79390 -1.11530 -0.18910
C34A C -0.7672(4) -1.0790(5) -0.0748(10)
H28A H -0.79150 -1.09460 -0.03280
C35A C -0.7309(5) -1.0432(5) -0.0380(8)
H29A H -0.73100 -1.03370 0.02730
C36A C -0.6951(4) -1.0224(5) -0.1011(9)
H30A H -0.66940 -0.99890 -0.07850
Br2G Br -0.50000 -1.00000 -0.42535(11)
P2F P -0.49243(9) -1.14686(10) -0.22671(18)
C19F C -0.4527(4) -1.1445(4) -0.1235(8)
C20F C -0.4005(4) -1.1268(4) -0.1328(9)
H16F H -0.38780 -1.11680 -0.19360
C21F C -0.3683(5) -1.1239(5) -0.0551(10)
H17F H -0.33370 -1.11170 -0.06230
C22F C -0.3863(5) -1.1390(6) 0.0345(11)
H18F H -0.36370 -1.13770 0.08790
C23F C -0.4369(4) -1.1558(4) 0.0454(8)
H19F H -0.44910 -1.16500 0.10680
C24F C -0.4699(4) -1.1595(4) -0.0314(8)
H20F H -0.50430 -1.17200 -0.02280
C25F C -0.5562(4) -1.1696(4) -0.1918(9)
C26F C -0.5841(4) -1.1388(4) -0.1271(8)
H21F H -0.56880 -1.10870 -0.09980
C27F C -0.6354(5) -1.1533(5) -0.1032(10)
H22F H -0.65480 -1.13300 -0.05930
C28F C -0.6569(5) -1.1961(4) -0.1429(11)
H23F H -0.69120 -1.20600 -0.12550
C29F C -0.6296(5) -1.2261(4) -0.2093(10)
H24F H -0.64570 -1.25530 -0.23830
C30F C -0.5794(4) -1.2130(4) -0.2321(9)
H25F H -0.56040 -1.23370 -0.27580
C31F C -0.4648(4) -1.1962(4) -0.3051(9)
C32F C -0.4296(4) -1.2326(4) -0.2723(9)
H26F H -0.42000 -1.23290 -0.20710
C33F C -0.4083(4) -1.2685(5) -0.3338(9)
H27F H -0.38470 -1.29390 -0.31090
C34F C -0.4210(4) -1.2672(5) -0.4252(10)
H28F H -0.40540 -1.29150 -0.46720
C35F C -0.4568(5) -1.2309(5) -0.4620(8)
H29F H -0.46630 -1.23100 -0.52730
C36F C -0.4776(4) -1.1951(5) -0.3989(9)
H30F H -0.50110 -1.16940 -0.42150
P2G P -0.50757(9) -0.85314(10) -0.22671(18)
C19G C -0.5473(4) -0.8555(4) -0.1235(8)
C20G C -0.5995(4) -0.8732(4) -0.1328(9)
H16G H -0.61220 -0.88320 -0.19360
C21G C -0.6317(5) -0.8761(5) -0.0551(10)
H17G H -0.66630 -0.88830 -0.06230
C22G C -0.6137(5) -0.8610(6) 0.0345(11)
H18G H -0.63630 -0.86230 0.08790
C23G C -0.5631(4) -0.8442(4) 0.0454(8)
H19G H -0.55090 -0.83500 0.10680
C24G C -0.5301(4) -0.8405(4) -0.0314(8)
H20G H -0.49570 -0.82800 -0.02280
C25G C -0.4438(4) -0.8304(4) -0.1918(9)
C26G C -0.4159(4) -0.8612(4) -0.1271(8)
H21G H -0.43120 -0.89130 -0.09980
C27G C -0.3646(5) -0.8467(5) -0.1032(10)
H22G H -0.34520 -0.86700 -0.05930
C28G C -0.3431(5) -0.8039(4) -0.1429(11)
H23G H -0.30880 -0.79400 -0.12550
C29G C -0.3704(5) -0.7739(4) -0.2093(10)
H24G H -0.35430 -0.74470 -0.23830
C30G C -0.4206(4) -0.7870(4) -0.2321(9)
H25G H -0.43960 -0.76630 -0.27580
C31G C -0.5352(4) -0.8038(4) -0.3051(9)
C32G C -0.5704(4) -0.7674(4) -0.2723(9)
H26G H -0.58000 -0.76710 -0.20710
C33G C -0.5917(4) -0.7315(5) -0.3338(9)
H27G H -0.61530 -0.70610 -0.31090
C34G C -0.5790(4) -0.7328(5) -0.4252(10)
H28G H -0.59460 -0.70850 -0.46720
C35G C -0.5432(5) -0.7691(5) -0.4620(8)
H29G H -0.53370 -0.76900 -0.52730
C36G C -0.5224(4) -0.8049(5) -0.3989(9)
H30G H -0.49890 -0.83060 -0.42150
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Au1 Br1 2.475 1_555 1_555
Au2 Br2 2.469 1_555 1_555
Br1 Au1A 2.475 1_555 1_555
Br2 Au2A 2.469 1_555 1_555
P1 Au1 2.259 1_555 1_555
P2 Au2 2.259 1_555 1_555
C1 P1 1.830 1_555 1_555
C2 C1 1.382 1_555 1_555
H1 C2 0.951 1_555 1_555
C3 C2 1.431 1_555 1_555
H2 C3 0.948 1_555 1_555
C4 C3 1.335 1_555 1_555
H3 C4 0.949 1_555 1_555
C5 C4 1.436 1_555 1_555
H4 C5 0.950 1_555 1_555
C6 C1 1.401 1_555 1_555
H5 C6 0.952 1_555 1_555
C7 P1 1.792 1_555 1_555
C8 C7 1.403 1_555 1_555
H6 C8 0.951 1_555 1_555
C9 C8 1.359 1_555 1_555
H7 C9 0.949 1_555 1_555
C10 C9 1.374 1_555 1_555
H8 C10 0.952 1_555 1_555
C11 C10 1.365 1_555 1_555
H9 C11 0.950 1_555 1_555
C12 C7 1.408 1_555 1_555
H10 C12 0.950 1_555 1_555
C13 P1 1.810 1_555 1_555
C14 C13 1.409 1_555 1_555
H11 C14 0.950 1_555 1_555
C15 C14 1.394 1_555 1_555
H12 C15 0.950 1_555 1_555
C16 C15 1.381 1_555 1_555
H13 C16 0.948 1_555 1_555
C17 C16 1.377 1_555 1_555
H14 C17 0.949 1_555 1_555
C18 C13 1.416 1_555 1_555
H15 C18 0.950 1_555 1_555
C19 P2 1.777 1_555 1_555
C20 C19 1.425 1_555 1_555
H16 C20 0.951 1_555 1_555
C21 C20 1.374 1_555 1_555
H17 C21 0.950 1_555 1_555
C22 C21 1.398 1_555 1_555
H18 C22 0.951 1_555 1_555
C23 C22 1.381 1_555 1_555
H19 C23 0.949 1_555 1_555
C24 C19 1.423 1_555 1_555
H20 C24 0.950 1_555 1_555
C25 P2 1.811 1_555 1_555
C26 C25 1.405 1_555 1_555
H21 C26 0.950 1_555 1_555
C27 C26 1.413 1_555 1_555
H22 C27 0.951 1_555 1_555
C28 C27 1.354 1_555 1_555
H23 C28 0.951 1_555 1_555
C29 C28 1.401 1_555 1_555
H24 C29 0.950 1_555 1_555
C30 C25 1.388 1_555 1_555
H25 C30 0.949 1_555 1_555
C31 P2 1.826 1_555 1_555
C32 C31 1.383 1_555 1_555
H26 C32 0.950 1_555 1_555
C33 C32 1.380 1_555 1_555
H27 C33 0.949 1_555 1_555
C34 C33 1.327 1_555 1_555
H28 C34 0.950 1_555 1_555
C35 C34 1.411 1_555 1_555
H29 C35 0.951 1_555 1_555
C36 C31 1.361 1_555 1_555
H30 C36 0.951 1_555 1_555
Sb1 F1 1.862 1_555 1_555
F2 Sb1 1.833 1_555 1_555
F3 Sb1 1.827 1_555 1_555
F4 Sb1 1.864 1_555 1_555
F5 Sb1 1.795 1_555 1_555
F6 Sb1 1.864 1_555 1_555
C37 H31 0.993 1_555 1_555
H32 C37 0.993 1_555 1_555
Cl1 C37 1.735 1_555 1_555
Cl2 C37 1.724 1_555 1_555
O1 C38 1.349 1_555 1_555
C38 H33 0.991 1_555 1_555
H34 C38 0.991 1_555 1_555
C39 C38 1.566 1_555 1_555
H35 C39 0.991 1_555 1_555
H36 C39 0.990 1_555 1_555
C40 C39 1.450 1_555 1_555
H37 C40 0.991 1_555 1_555
H38 C40 0.990 1_555 1_555
C41 O1 1.742 1_555 1_555
H39 C41 0.990 1_555 1_555
H40 C41 0.991 1_555 1_555
Au1B Au1 3.096 1_555 1_555
Au1A Au1B 3.096 1_555 1_555
Au1C Au1 3.096 1_555 1_555
P1A Au1A 2.259 1_555 1_555
C1A P1A 1.830 1_555 1_555
C2A C1A 1.382 1_555 1_555
H1A C2A 0.951 1_555 1_555
C3A C2A 1.431 1_555 1_555
H2A C3A 0.948 1_555 1_555
C4A C3A 1.335 1_555 1_555
H3A C4A 0.949 1_555 1_555
C5A C4A 1.436 1_555 1_555
H4A C5A 0.950 1_555 1_555
C6A C1A 1.401 1_555 1_555
H5A C6A 0.952 1_555 1_555
C7A P1A 1.792 1_555 1_555
C8A C7A 1.403 1_555 1_555
H6A C8A 0.951 1_555 1_555
C9A C8A 1.359 1_555 1_555
H7A C9A 0.949 1_555 1_555
C10A C9A 1.374 1_555 1_555
H8A C10A 0.952 1_555 1_555
C11A C10A 1.365 1_555 1_555
H9A C11A 0.950 1_555 1_555
C12A C7A 1.408 1_555 1_555
H10A C12A 0.950 1_555 1_555
C13A P1A 1.810 1_555 1_555
C14A C13A 1.409 1_555 1_555
H11A C14A 0.950 1_555 1_555
C15A C14A 1.394 1_555 1_555
H12A C15A 0.950 1_555 1_555
C16A C15A 1.381 1_555 1_555
H13A C16A 0.948 1_555 1_555
C17A C16A 1.377 1_555 1_555
H14A C17A 0.949 1_555 1_555
C18A C13A 1.416 1_555 1_555
H15A C18A 0.950 1_555 1_555
Br1C Au1B 2.475 1_555 1_555
P1B Au1B 2.259 1_555 1_555
C1B P1B 1.830 1_555 1_555
C2B C1B 1.382 1_555 1_555
H1B C2B 0.951 1_555 1_555
C3B C2B 1.431 1_555 1_555
H2B C3B 0.948 1_555 1_555
C4B C3B 1.335 1_555 1_555
H3B C4B 0.949 1_555 1_555
C5B C4B 1.436 1_555 1_555
H4B C5B 0.950 1_555 1_555
C6B C1B 1.401 1_555 1_555
H5B C6B 0.952 1_555 1_555
C7B P1B 1.792 1_555 1_555
C8B C7B 1.403 1_555 1_555
H6B C8B 0.951 1_555 1_555
C9B C8B 1.359 1_555 1_555
H7B C9B 0.949 1_555 1_555
C10B C9B 1.374 1_555 1_555
H8B C10B 0.952 1_555 1_555
C11B C10B 1.365 1_555 1_555
H9B C11B 0.950 1_555 1_555
C12B C7B 1.408 1_555 1_555
H10B C12B 0.950 1_555 1_555
C13B P1B 1.810 1_555 1_555
C14B C13B 1.409 1_555 1_555
H11B C14B 0.950 1_555 1_555
C15B C14B 1.394 1_555 1_555
H12B C15B 0.950 1_555 1_555
C16B C15B 1.381 1_555 1_555
H13B C16B 0.948 1_555 1_555
C17B C16B 1.377 1_555 1_555
H14B C17B 0.949 1_555 1_555
C18B C13B 1.416 1_555 1_555
H15B C18B 0.950 1_555 1_555
P1C Au1C 2.259 1_555 1_555
C1C P1C 1.830 1_555 1_555
C2C C1C 1.382 1_555 1_555
H1C C2C 0.951 1_555 1_555
C3C C2C 1.431 1_555 1_555
H2C C3C 0.948 1_555 1_555
C4C C3C 1.335 1_555 1_555
H3C C4C 0.949 1_555 1_555
C5C C4C 1.436 1_555 1_555
H4C C5C 0.950 1_555 1_555
C6C C1C 1.401 1_555 1_555
H5C C6C 0.952 1_555 1_555
C7C P1C 1.792 1_555 1_555
C8C C7C 1.403 1_555 1_555
H6C C8C 0.951 1_555 1_555
C9C C8C 1.359 1_555 1_555
H7C C9C 0.949 1_555 1_555
C10C C9C 1.374 1_555 1_555
H8C C10C 0.952 1_555 1_555
C11C C10C 1.365 1_555 1_555
H9C C11C 0.950 1_555 1_555
C12C C7C 1.408 1_555 1_555
H10C C12C 0.950 1_555 1_555
C13C P1C 1.810 1_555 1_555
C14C C13C 1.409 1_555 1_555
H11C C14C 0.950 1_555 1_555
C15C C14C 1.394 1_555 1_555
H12C C15C 0.950 1_555 1_555
C16C C15C 1.381 1_555 1_555
H13C C16C 0.948 1_555 1_555
C17C C16C 1.377 1_555 1_555
H14C C17C 0.949 1_555 1_555
C18C C13C 1.416 1_555 1_555
H15C C18C 0.950 1_555 1_555
Au2F Au2 3.084 1_555 1_555
Au2A Au2F 3.084 1_555 1_555
Au2G Au2 3.084 1_555 1_555
P2A Au2A 2.259 1_555 1_555
C19A P2A 1.777 1_555 1_555
C20A C19A 1.425 1_555 1_555
H16A C20A 0.951 1_555 1_555
C21A C20A 1.374 1_555 1_555
H17A C21A 0.950 1_555 1_555
C22A C21A 1.398 1_555 1_555
H18A C22A 0.951 1_555 1_555
C23A C22A 1.381 1_555 1_555
H19A C23A 0.949 1_555 1_555
C24A C19A 1.423 1_555 1_555
H20A C24A 0.950 1_555 1_555
C25A P2A 1.811 1_555 1_555
C26A C25A 1.405 1_555 1_555
H21A C26A 0.950 1_555 1_555
C27A C26A 1.413 1_555 1_555
H22A C27A 0.951 1_555 1_555
C28A C27A 1.354 1_555 1_555
H23A C28A 0.951 1_555 1_555
C29A C28A 1.401 1_555 1_555
H24A C29A 0.950 1_555 1_555
C30A C25A 1.388 1_555 1_555
H25A C30A 0.949 1_555 1_555
C31A P2A 1.826 1_555 1_555
C32A C31A 1.383 1_555 1_555
H26A C32A 0.950 1_555 1_555
C33A C32A 1.380 1_555 1_555
H27A C33A 0.949 1_555 1_555
C34A C33A 1.327 1_555 1_555
H28A C34A 0.950 1_555 1_555
C35A C34A 1.411 1_555 1_555
H29A C35A 0.951 1_555 1_555
C36A C31A 1.361 1_555 1_555
H30A C36A 0.951 1_555 1_555
Br2G Au2F 2.469 1_555 1_555
P2F Au2F 2.259 1_555 1_555
C19F P2F 1.777 1_555 1_555
C20F C19F 1.425 1_555 1_555
H16F C20F 0.951 1_555 1_555
C21F C20F 1.374 1_555 1_555
H17F C21F 0.950 1_555 1_555
C22F C21F 1.398 1_555 1_555
H18F C22F 0.951 1_555 1_555
C23F C22F 1.381 1_555 1_555
H19F C23F 0.949 1_555 1_555
C24F C19F 1.423 1_555 1_555
H20F C24F 0.950 1_555 1_555
C25F P2F 1.811 1_555 1_555
C26F C25F 1.405 1_555 1_555
H21F C26F 0.950 1_555 1_555
C27F C26F 1.413 1_555 1_555
H22F C27F 0.951 1_555 1_555
C28F C27F 1.354 1_555 1_555
H23F C28F 0.951 1_555 1_555
C29F C28F 1.401 1_555 1_555
H24F C29F 0.950 1_555 1_555
C30F C25F 1.388 1_555 1_555
H25F C30F 0.949 1_555 1_555
C31F P2F 1.826 1_555 1_555
C32F C31F 1.383 1_555 1_555
H26F C32F 0.950 1_555 1_555
C33F C32F 1.380 1_555 1_555
H27F C33F 0.949 1_555 1_555
C34F C33F 1.327 1_555 1_555
H28F C34F 0.950 1_555 1_555
C35F C34F 1.411 1_555 1_555
H29F C35F 0.951 1_555 1_555
C36F C31F 1.361 1_555 1_555
H30F C36F 0.951 1_555 1_555
P2G Au2G 2.259 1_555 1_555
C19G P2G 1.777 1_555 1_555
C20G C19G 1.425 1_555 1_555
H16G C20G 0.951 1_555 1_555
C21G C20G 1.374 1_555 1_555
H17G C21G 0.950 1_555 1_555
C22G C21G 1.398 1_555 1_555
H18G C22G 0.951 1_555 1_555
C23G C22G 1.381 1_555 1_555
H19G C23G 0.949 1_555 1_555
C24G C19G 1.423 1_555 1_555
H20G C24G 0.950 1_555 1_555
C25G P2G 1.811 1_555 1_555
C26G C25G 1.405 1_555 1_555
H21G C26G 0.950 1_555 1_555
C27G C26G 1.413 1_555 1_555
H22G C27G 0.951 1_555 1_555
C28G C27G 1.354 1_555 1_555
H23G C28G 0.951 1_555 1_555
C29G C28G 1.401 1_555 1_555
H24G C29G 0.950 1_555 1_555
C30G C25G 1.388 1_555 1_555
H25G C30G 0.949 1_555 1_555
C31G P2G 1.826 1_555 1_555
C32G C31G 1.383 1_555 1_555
H26G C32G 0.950 1_555 1_555
C33G C32G 1.380 1_555 1_555
H27G C33G 0.949 1_555 1_555
C34G C33G 1.327 1_555 1_555
H28G C34G 0.950 1_555 1_555
C35G C34G 1.411 1_555 1_555
H29G C35G 0.951 1_555 1_555
C36G C31G 1.361 1_555 1_555
H30G C36G 0.951 1_555 1_555
C5 C6 1.354 1_555 1_555
C11 C12 1.418 1_555 1_555
C17 C18 1.393 1_555 1_555
C23 C24 1.378 1_555 1_555
C29 C30 1.374 1_555 1_555
C35 C36 1.387 1_555 1_555
C40 C41 1.428 1_555 1_555
Au1A Au1C 3.096 1_555 1_555
Au1C Br1C 2.475 1_555 1_555
C5A C6A 1.354 1_555 1_555
C11A C12A 1.418 1_555 1_555
C17A C18A 1.393 1_555 1_555
C5B C6B 1.354 1_555 1_555
C11B C12B 1.418 1_555 1_555
C17B C18B 1.393 1_555 1_555
C5C C6C 1.354 1_555 1_555
C11C C12C 1.418 1_555 1_555
C17C C18C 1.393 1_555 1_555
Au2A Au2G 3.084 1_555 1_555
Au2G Br2G 2.469 1_555 1_555
C23A C24A 1.378 1_555 1_555
C29A C30A 1.374 1_555 1_555
C35A C36A 1.387 1_555 1_555
C23F C24F 1.378 1_555 1_555
C29F C30F 1.374 1_555 1_555
C35F C36F 1.387 1_555 1_555
C23G C24G 1.378 1_555 1_555
C29G C30G 1.374 1_555 1_555
C35G C36G 1.387 1_555 1_555
#END

data_CSD_CIF_EHEBOK
_audit_creation_date 2016-03-18
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD EHEBOK
_database_code_depnum_ccdc_archive 'CCDC 1430477'
_chemical_formula_sum 'C41.2 H46.4 Cu1 F4 N3 O0.8'
_chemical_formula_moiety
;
C38 H40 Cu1 F4 N3,0.8(C4 H8 O1)
;
_journal_coden_Cambridge 579
_journal_volume 35
_journal_year 2016
_journal_page_first 629
_journal_name_full 'Organometallics '
loop_
_publ_author_name
"R.Molteni"
"K.Edkins"
"M.Haehnel"
"A.Steffen"
_chemical_name_systematic
;
(1,3-bis(2,6-diisopropylphenyl)imidazol-2-ylidene)-(2,3,4,5-tetrafluoro-6-(pyr
idin-2-yl)phenyl)-copper tetrahydrofuran solvate
;
_cell_volume   3817.708
_exptl_crystal_colour 'dark red'
_exptl_crystal_density_diffrn 1.28
_exptl_special_details
;
cut from a red prism and soaked in perfluoro polyether oil

;
_exptl_crystal_description 'block'
_exptl_crystal_preparation 'tetrahydrofuran/diethyl ether'
_diffrn_ambient_temperature 100
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.0487
_refine_ls_wR_factor_gt 0.0487
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 21'
_symmetry_Int_Tables_number 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,1/2+y,-z
_cell_length_a 12.4322(4)
_cell_length_b 16.8917(6)
_cell_length_c 18.3072(7)
_cell_angle_alpha 90
_cell_angle_beta 96.772(2)
_cell_angle_gamma 90
_cell_formula_units_Z 4
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
Cu 1.32
F 0.64
N 0.68
O 0.68
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Cu1 Cu 1.00056(4) 0.45625(3) 0.98137(3)
F1 F 0.8754(2) 0.50980(17) 0.81978(15)
F2 F 0.6632(2) 0.5313(2) 0.78037(16)
N1 N 0.9236(3) 0.4281(2) 1.0795(2)
C1 C 0.8481(4) 0.4722(3) 0.9413(2)
C2 C 0.7725(3) 0.4600(3) 0.9916(2)
F3 F 0.5845(2) 0.4619(3) 1.01499(16)
N2 N 1.2206(3) 0.5187(2) 1.0021(2)
C3 C 0.6632(4) 0.4722(3) 0.9691(3)
F4 F 0.5191(2) 0.5080(2) 0.87905(19)
C4 C 0.8141(4) 0.4333(3) 1.0680(2)
C5 C 0.6993(4) 0.5074(3) 0.8497(3)
C6 C 0.8072(4) 0.4964(3) 0.8722(3)
C7 C 0.6274(4) 0.4968(4) 0.8989(3)
N3 N 1.2249(3) 0.3945(2) 0.9792(2)
C8 C 1.1802(4) 0.5989(3) 1.0122(3)
C9 C 0.8017(4) 0.3890(3) 1.1909(3)
H1 H 0.7605(4) 0.3758(3) 1.2284(3)
C10 C 1.3321(4) 0.4212(3) 0.9849(3)
H2 H 1.3934(4) 0.3911(3) 0.9799(3)
C11 C 0.9692(4) 0.4036(3) 1.1462(3)
H3 H 1.0443(4) 0.4000(3) 1.1541(3)
C12 C 0.7514(4) 0.4139(3) 1.1233(3)
H4 H 0.6763(4) 0.4176(3) 1.1151(3)
C13 C 1.1955(4) 0.3134(3) 0.9626(3)
C14 C 0.9130(4) 0.3838(3) 1.2023(3)
H5 H 0.9484(4) 0.3673(3) 1.2473(3)
C15 C 1.2004(4) 0.2592(3) 1.0200(3)
C16 C 1.1420(4) 0.2142(3) 0.8733(3)
H6 H 1.1224(4) 0.1986(3) 0.8249(3)
C17 C 1.1641(4) 0.6215(3) 1.0832(3)
C18 C 1.1309(4) 0.6994(3) 1.0920(3)
H7 H 1.1198(4) 0.7170(3) 1.1386(3)
C19 C 1.1315(4) 0.7256(3) 0.9647(3)
H8 H 1.1196(4) 0.7607(3) 0.9254(3)
C20 C 1.1753(4) 0.1807(3) 1.0007(3)
H9 H 1.1783(4) 0.1425(3) 1.0374(3)
C21 C 1.1670(4) 0.6479(3) 0.9522(3)
C22 C 1.1462(4) 0.1585(3) 0.9287(3)
H10 H 1.1294(4) 0.1060(3) 0.9173(3)
C23 C 1.1542(4) 0.4544(3) 0.9884(2)
C24 C 1.1142(4) 0.7504(3) 1.0341(3)
H11 H 1.0911(4) 0.8019(3) 1.0414(3)
C25 C 1.2336(4) 0.2818(3) 1.0990(3)
H12 H 1.2224(4) 0.3389(3) 1.1038(3)
C26 C 1.1838(4) 0.5661(3) 1.1490(3)
H13 H 1.1739(4) 0.5121(3) 1.1299(3)
C27 C 1.1634(5) 0.3532(3) 0.8269(3)
H14 H 1.1872(5) 0.4046(3) 0.8477(3)
C28 C 1.2923(4) 0.6663(3) 0.8553(3)
H15 H 1.2878(13) 0.7220(4) 0.8648(17)
H16 H 1.3546(5) 0.6446(14) 0.8845(13)
H17 H 1.2987(15) 0.6581(17) 0.8041(5)
C29 C 1.1037(5) 0.5767(3) 1.2055(3)
H18 H 1.115(2) 0.6273(10) 1.2289(16)
H19 H 1.0310(5) 0.574(2) 1.1811(5)
H20 H 1.115(2) 0.5356(14) 1.2418(13)
C30 C 1.1886(4) 0.6246(3) 0.8755(3)
H21 H 1.2024(4) 0.5675(3) 0.8759(3)
C31 C 1.1666(4) 0.2937(3) 0.8888(3)
C32 C 1.0929(4) 0.6404(3) 0.8174(3)
H22 H 1.0294(7) 0.6150(17) 0.8315(9)
H23 H 1.0806(17) 0.6964(3) 0.8132(13)
H24 H 1.1084(12) 0.6197(17) 0.7709(5)
C33 C 1.1665(5) 0.2396(3) 1.1515(3)
H25 H 1.0910(5) 0.2446(19) 1.1339(11)
H26 H 1.186(2) 0.1846(5) 1.1543(16)
H27 H 1.180(2) 0.2630(15) 1.1995(6)
C34 C 1.3006(6) 0.5721(5) 1.1840(4)
H28 H 1.3483(6) 0.563(3) 1.1473(8)
H29 H 1.3135(13) 0.6241(11) 1.204(3)
H30 H 1.3137(13) 0.533(2) 1.222(2)
C35 C 1.2385(5) 0.3293(4) 0.7698(3)
H31 H 1.3119(7) 0.327(3) 0.7929(7)
H32 H 1.217(2) 0.2783(13) 0.7498(19)
H33 H 1.233(3) 0.3678(15) 0.7310(14)
C36 C 1.3547(5) 0.2643(4) 1.1218(3)
H34 H 1.3687(8) 0.2093(7) 1.114(2)
H35 H 1.3978(5) 0.2959(19) 1.0927(17)
H36 H 1.3731(10) 0.277(2) 1.1729(7)
C37 C 1.0473(6) 0.3616(4) 0.7893(3)
H37 H 1.0227(14) 0.3116(7) 0.769(2)
H38 H 1.0009(9) 0.378(3) 0.8247(6)
H39 H 1.0454(9) 0.400(2) 0.7507(17)
C38 C 1.3287(4) 0.5000(3) 0.9992(3)
H40 H 1.3872(4) 0.5346(3) 1.0058(3)
Cu2 Cu 0.50003(4) 0.46078(3) 0.48577(3)
F5 F 0.3794(2) 0.41339(17) 0.31991(15)
F6 F 0.1702(2) 0.38012(18) 0.28005(16)
N4 N 0.4171(3) 0.4861(2) 0.5833(2)
C39 C 0.6541(3) 0.4619(3) 0.5005(2)
C40 C 0.1651(4) 0.4287(3) 0.4720(3)
N5 N 0.7196(3) 0.3980(2) 0.5183(2)
C41 C 0.2041(4) 0.4018(3) 0.3497(3)
C42 C 0.3498(4) 0.4448(3) 0.4428(2)
F7 F 0.0263(2) 0.3851(2) 0.38027(17)
F8 F 0.0872(2) 0.42940(17) 0.51746(16)
C43 C 0.3117(4) 0.4215(3) 0.3725(3)
C44 C 0.3094(4) 0.4790(3) 0.5691(3)
N6 N 0.7262(3) 0.5217(2) 0.4972(2)
C45 C 0.6932(4) 0.6587(3) 0.5323(3)
C46 C 0.2420(4) 0.5000(3) 0.6214(3)
H41 H 0.1672(4) 0.4965(3) 0.6106(3)
C47 C 0.4606(4) 0.5132(3) 0.6490(3)
H42 H 0.5355(4) 0.5185(3) 0.6579(3)
C48 C 0.6829(4) 0.3184(3) 0.5264(3)
C49 C 0.6963(4) 0.6021(3) 0.4763(3)
C50 C 0.2875(5) 0.5260(3) 0.6898(3)
H43 H 0.2434(5) 0.5384(3) 0.7259(3)
C51 C 0.1313(4) 0.4061(3) 0.4003(3)
C52 C 0.6453(5) 0.1897(3) 0.4733(3)
H44 H 0.6415(5) 0.1550(3) 0.4336(3)
C53 C 0.3985(4) 0.5336(3) 0.7043(3)
H45 H 0.4306(4) 0.5518(3) 0.7497(3)
C54 C 0.6783(5) 0.2681(3) 0.4644(3)
C55 C 0.6527(4) 0.7002(3) 0.3837(3)
H46 H 0.6393(4) 0.7147(3) 0.3345(3)
C56 C 0.6231(4) 0.2144(3) 0.6008(3)
H47 H 0.6047(4) 0.1957(3) 0.6454(3)
C57 C 0.6185(4) 0.1635(3) 0.5401(3)
H48 H 0.5970(4) 0.1113(3) 0.5450(3)
C58 C 0.6481(4) 0.7566(3) 0.4377(3)
H49 H 0.6315(4) 0.8087(3) 0.4245(3)
C59 C 0.7196(4) 0.6384(3) 0.6137(3)
H50 H 0.7090(4) 0.5813(3) 0.6187(3)
C60 C 0.6772(4) 0.6211(3) 0.4024(3)
C61 C 0.6557(4) 0.2938(3) 0.5944(3)
C62 C 0.7891(5) 0.2432(4) 0.3609(3)
H51 H 0.8482(16) 0.2332(19) 0.3984(8)
H52 H 0.7547(10) 0.1941(10) 0.346(2)
H53 H 0.816(2) 0.2681(11) 0.3195(14)
C63 C 0.8273(4) 0.4190(3) 0.5249(3)
H54 H 0.8862(4) 0.3855(3) 0.5365(3)
C64 C 0.2711(4) 0.4505(3) 0.4937(2)
C65 C 0.7084(5) 0.2969(3) 0.3908(3)
H55 H 0.7412(5) 0.3495(3) 0.3981(3)
C66 C 0.6638(4) 0.3484(3) 0.6614(3)
H56 H 0.6601(4) 0.4032(3) 0.6437(3)
C67 C 0.6680(5) 0.7364(3) 0.5110(3)
H57 H 0.6646(5) 0.7751(3) 0.5467(3)
C68 C 0.6795(4) 0.5601(3) 0.3411(3)
H58 H 0.6996(4) 0.5091(3) 0.3644(3)
C69 C 0.5716(5) 0.3357(3) 0.7078(3)
H59 H 0.5037(5) 0.340(2) 0.6771(5)
H60 H 0.5781(18) 0.2841(9) 0.7299(17)
H61 H 0.5749(19) 0.3753(14) 0.7456(13)
C70 C 0.8379(5) 0.6565(4) 0.6430(3)
H62 H 0.8852(5) 0.6271(18) 0.6153(14)
H63 H 0.8514(10) 0.7121(5) 0.6382(19)
H64 H 0.851(1) 0.642(2) 0.6939(7)
C71 C 0.7751(5) 0.3364(4) 0.7076(4)
H65 H 0.7804(15) 0.2830(9) 0.726(2)
H66 H 0.8318(5) 0.346(3) 0.6775(8)
H67 H 0.7820(16) 0.3726(19) 0.7484(14)
C72 C 0.8313(4) 0.4965(3) 0.5113(3)
H68 H 0.8933(4) 0.5274(3) 0.5115(3)
C73 C 0.6423(5) 0.6801(3) 0.6610(3)
H69 H 0.657(2) 0.7359(4) 0.6623(17)
H70 H 0.5688(5) 0.6712(19) 0.6402(12)
H71 H 0.653(2) 0.6592(16) 0.7101(6)
C74 C 0.5694(5) 0.5501(4) 0.2978(3)
H72 H 0.5178(8) 0.535(2) 0.3305(5)
H73 H 0.5475(15) 0.5991(8) 0.2739(18)
H74 H 0.5727(9) 0.5095(17) 0.2614(15)
C75 C 0.7656(5) 0.5809(4) 0.2921(4)
H75 H 0.7481(19) 0.6307(13) 0.2682(18)
H76 H 0.8347(7) 0.585(3) 0.3213(5)
H77 H 0.769(2) 0.5404(13) 0.2556(15)
C76 C 0.6075(5) 0.3045(5) 0.3360(4)
H78 H 0.577(3) 0.2530(6) 0.326(3)
H79 H 0.556(2) 0.338(3) 0.3562(15)
H80 H 0.6263(10) 0.328(3) 0.2913(13)
O1 O 0.9996(3) 0.1441(2) 0.5059(2)
C77 C 1.0323(5) 0.2394(4) 0.6034(3)
H81 H 1.0960(5) 0.2219(4) 0.6349(3)
H82 H 1.0188(5) 0.2949(4) 0.6123(3)
C78 C 1.0395(5) 0.2230(3) 0.5266(3)
H83 H 1.1144(5) 0.2275(3) 0.5171(3)
H84 H 0.9976(5) 0.2620(3) 0.4966(3)
C79 C 0.9351(5) 0.1210(4) 0.5600(3)
H85 H 0.8621(5) 0.1089(4) 0.5379(3)
H86 H 0.9651(5) 0.0743(4) 0.5856(3)
C80 C 0.9339(6) 0.1880(4) 0.6113(4)
H87 H 0.9365(6) 0.1688(4) 0.6614(4)
H88 H 0.8680(6) 0.2186(4) 0.5998(4)
C81 C 1.547(1) 0.6615(7) 1.0846(7)
H89 H 1.6167(10) 0.6797(7) 1.0725(7)
H90 H 1.5553(10) 0.6072(7) 1.1017(7)
O2 O 1.4281(5) 0.7410(3) 1.0304(3)
C82 C 1.4488(6) 0.7734(4) 1.1076(4)
H91 H 1.4888(6) 0.8227(4) 1.1079(4)
H92 H 1.3807(6) 0.7835(4) 1.1269(4)
C83 C 1.5085(7) 0.7170(5) 1.1504(5)
H93 H 1.4640(7) 0.6879(5) 1.1813(5)
H94 H 1.5696(7) 0.7404(5) 1.1807(5)
C84 C 1.4691(6) 0.6644(4) 1.0198(4)
H95 H 1.5030(6) 0.6606(4) 0.9749(4)
H96 H 1.4138(6) 0.6240(4) 1.0202(4)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Cu1 N1 2.185 1_555 1_555
F1 C6 1.372 1_555 1_555
F2 C5 1.357 1_555 1_555
N1 C4 1.356 1_555 1_555
C1 Cu1 1.969 1_555 1_555
C2 C1 1.406 1_555 1_555
F3 C3 1.374 1_555 1_555
N2 C8 1.464 1_555 1_555
C3 C2 1.388 1_555 1_555
F4 C7 1.366 1_555 1_555
C4 C2 1.502 1_555 1_555
C5 C6 1.369 1_555 1_555
C6 C1 1.369 1_555 1_555
C7 C3 1.374 1_555 1_555
N3 C10 1.399 1_555 1_555
C8 C17 1.392 1_555 1_555
C9 H1 0.931 1_555 1_555
C10 H2 0.930 1_555 1_555
C11 N1 1.349 1_555 1_555
H3 C11 0.930 1_555 1_555
C12 C4 1.388 1_555 1_555
H4 C12 0.930 1_555 1_555
C13 N3 1.441 1_555 1_555
C14 C9 1.378 1_555 1_555
H5 C14 0.930 1_555 1_555
C15 C13 1.390 1_555 1_555
C16 H6 0.929 1_555 1_555
C17 C18 1.394 1_555 1_555
C18 H7 0.929 1_555 1_555
C19 H8 0.931 1_555 1_555
C20 C15 1.398 1_555 1_555
H9 C20 0.929 1_555 1_555
C21 C8 1.370 1_555 1_555
C22 C16 1.380 1_555 1_555
H10 C22 0.929 1_555 1_555
C23 Cu1 1.899 1_555 1_555
C24 C18 1.363 1_555 1_555
H11 C24 0.931 1_555 1_555
C25 C15 1.506 1_555 1_555
H12 C25 0.980 1_555 1_555
C26 C17 1.522 1_555 1_555
H13 C26 0.979 1_555 1_555
C27 H14 0.980 1_555 1_555
C28 H15 0.960 1_555 1_555
H16 C28 0.960 1_555 1_555
H17 C28 0.960 1_555 1_555
C29 C26 1.529 1_555 1_555
H18 C29 0.959 1_555 1_555
H19 C29 0.961 1_555 1_555
H20 C29 0.960 1_555 1_555
C30 C21 1.512 1_555 1_555
H21 C30 0.980 1_555 1_555
C31 C13 1.397 1_555 1_555
C32 C30 1.523 1_555 1_555
H22 C32 0.960 1_555 1_555
H23 C32 0.960 1_555 1_555
H24 C32 0.961 1_555 1_555
C33 C25 1.522 1_555 1_555
H25 C33 0.960 1_555 1_555
H26 C33 0.960 1_555 1_555
H27 C33 0.960 1_555 1_555
C34 C26 1.520 1_555 1_555
H28 C34 0.960 1_555 1_555
H29 C34 0.958 1_555 1_555
H30 C34 0.959 1_555 1_555
C35 C27 1.535 1_555 1_555
H31 C35 0.960 1_555 1_555
H32 C35 0.962 1_555 1_555
H33 C35 0.960 1_555 1_555
C36 C25 1.543 1_555 1_555
H34 C36 0.959 1_555 1_555
H35 C36 0.961 1_555 1_555
H36 C36 0.961 1_555 1_555
C37 C27 1.531 1_555 1_555
H37 C37 0.958 1_555 1_555
H38 C37 0.958 1_555 1_555
H39 C37 0.957 1_555 1_555
C38 N2 1.388 1_555 1_555
H40 C38 0.930 1_555 1_555
Cu2 N4 2.206 1_555 1_555
F5 C43 1.358 1_555 1_555
F6 C41 1.346 1_555 1_555
N4 C44 1.339 1_555 1_555
C39 Cu2 1.903 1_555 1_555
C40 F8 1.349 1_555 1_555
N5 C39 1.368 1_555 1_555
C41 C43 1.394 1_555 1_555
C42 Cu2 1.958 1_555 1_555
F7 C51 1.361 1_555 1_555
C43 C42 1.375 1_555 1_555
C44 C46 1.391 1_555 1_555
N6 C39 1.357 1_555 1_555
C45 C49 1.406 1_555 1_555
C46 H41 0.930 1_555 1_555
C47 N4 1.340 1_555 1_555
H42 C47 0.931 1_555 1_555
C48 N5 1.433 1_555 1_555
C49 N6 1.448 1_555 1_555
C50 C46 1.383 1_555 1_555
H43 C50 0.931 1_555 1_555
C51 C40 1.384 1_555 1_555
C52 H44 0.931 1_555 1_555
C53 C47 1.387 1_555 1_555
H45 C53 0.931 1_555 1_555
C54 C48 1.414 1_555 1_555
C55 H46 0.929 1_555 1_555
C56 H47 0.929 1_555 1_555
C57 C52 1.378 1_555 1_555
H48 C57 0.929 1_555 1_555
C58 C55 1.379 1_555 1_555
H49 C58 0.929 1_555 1_555
C59 C45 1.527 1_555 1_555
H50 C59 0.979 1_555 1_555
C60 C49 1.383 1_555 1_555
C61 C48 1.391 1_555 1_555
C62 H51 0.960 1_555 1_555
H52 C62 0.958 1_555 1_555
H53 C62 0.961 1_555 1_555
C63 N5 1.377 1_555 1_555
H54 C63 0.930 1_555 1_555
C64 C40 1.381 1_555 1_555
C65 C54 1.520 1_555 1_555
H55 C65 0.980 1_555 1_555
C66 C61 1.528 1_555 1_555
H56 C66 0.980 1_555 1_555
C67 C45 1.394 1_555 1_555
H57 C67 0.929 1_555 1_555
C68 C60 1.526 1_555 1_555
H58 C68 0.981 1_555 1_555
C69 C66 1.520 1_555 1_555
H59 C69 0.960 1_555 1_555
H60 C69 0.960 1_555 1_555
H61 C69 0.960 1_555 1_555
C70 C59 1.536 1_555 1_555
H62 C70 0.959 1_555 1_555
H63 C70 0.960 1_555 1_555
H64 C70 0.959 1_555 1_555
C71 C66 1.548 1_555 1_555
H65 C71 0.962 1_555 1_555
H66 C71 0.958 1_555 1_555
H67 C71 0.961 1_555 1_555
C72 N6 1.370 1_555 1_555
H68 C72 0.931 1_555 1_555
C73 C59 1.538 1_555 1_555
H69 C73 0.960 1_555 1_555
H70 C73 0.959 1_555 1_555
H71 C73 0.960 1_555 1_555
C74 C68 1.508 1_555 1_555
H72 C74 0.962 1_555 1_555
H73 C74 0.960 1_555 1_555
H74 C74 0.960 1_555 1_555
C75 C68 1.517 1_555 1_555
H75 C75 0.961 1_555 1_555
H76 C75 0.959 1_555 1_555
H77 C75 0.961 1_555 1_555
C76 C65 1.516 1_555 1_555
H78 C76 0.958 1_555 1_555
H79 C76 0.961 1_555 1_555
H80 C76 0.963 1_555 1_555
O1 C78 1.457 1_555 1_555
C77 H81 0.969 1_555 1_555
H82 C77 0.970 1_555 1_555
C78 C77 1.446 1_555 1_555
H83 C78 0.970 1_555 1_555
H84 C78 0.969 1_555 1_555
C79 O1 1.401 1_555 1_555
H85 C79 0.971 1_555 1_555
H86 C79 0.969 1_555 1_555
C80 C77 1.521 1_555 1_555
H87 C80 0.970 1_555 1_555
H88 C80 0.971 1_555 1_555
C81 H89 0.969 1_555 1_555
H90 C81 0.971 1_555 1_555
O2 C82 1.509 1_555 1_555
C82 H91 0.970 1_555 1_555
H92 C82 0.970 1_555 1_555
C83 C81 1.642 1_555 1_555
H93 C83 0.970 1_555 1_555
H94 C83 0.970 1_555 1_555
C84 C81 1.441 1_555 1_555
H95 C84 0.969 1_555 1_555
H96 C84 0.969 1_555 1_555
N2 C23 1.369 1_555 1_555
C5 C7 1.354 1_555 1_555
N3 C23 1.364 1_555 1_555
C9 C12 1.385 1_555 1_555
C10 C38 1.358 1_555 1_555
C11 C14 1.351 1_555 1_555
C16 C31 1.399 1_555 1_555
C19 C21 1.412 1_555 1_555
C19 C24 1.379 1_555 1_555
C20 C22 1.377 1_555 1_555
C27 C31 1.512 1_555 1_555
C28 C30 1.552 1_555 1_555
C41 C51 1.371 1_555 1_555
C42 C64 1.432 1_555 1_555
C44 C64 1.486 1_555 1_555
C50 C53 1.380 1_555 1_555
C52 C54 1.402 1_555 1_555
C55 C60 1.404 1_555 1_555
C56 C57 1.401 1_555 1_555
C56 C61 1.410 1_555 1_555
C58 C67 1.378 1_555 1_555
C62 C65 1.503 1_555 1_555
C63 C72 1.335 1_555 1_555
C79 C80 1.472 1_555 1_555
O2 C84 1.412 1_555 1_555
C82 C83 1.391 1_555 1_555
#END

data_CSD_CIF_EKEJIP
_audit_creation_date 2016-04-20
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD EKEJIP
_database_code_depnum_ccdc_archive 'CCDC 1475393'
_chemical_formula_sum 'C12 H31 B11 Cs1 N1'
_chemical_formula_moiety
;
C12 H31 B11 N1 1-,Cs1 1+
;
_journal_coden_Cambridge 9
_journal_volume 55
_journal_year 2016
_journal_page_first 3797
_journal_name_full 'Inorg.Chem. '
loop_
_publ_author_name
"F.Sembera"
"Jan Plutnar"
"A.Higelin"
"Z.Janousek"
"I.Cisarova"
"J.Michl"
_chemical_name_systematic
;
cesium 12-cyano-1-carba-closo-dodecaborate
;
_cell_volume   4288.159
_exptl_crystal_colour 'colorless'
_exptl_crystal_density_diffrn 1.367
_exptl_crystal_description 'octahedrons'
_diffrn_ambient_temperature 150
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.0348
_refine_ls_wR_factor_gt 0.0348
_symmetry_cell_setting tetragonal
_symmetry_space_group_name_H-M 'P 41 21 2'
_symmetry_Int_Tables_number 92
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2-y,1/2+x,1/4+z
3 1/2+y,1/2-x,3/4+z
4 1/2+x,1/2-y,3/4-z
5 1/2-x,1/2+y,1/4-z
6 -x,-y,1/2+z
7 y,x,-z
8 -y,-x,1/2-z
_cell_length_a 12.5389(1)
_cell_length_b 12.5389(1)
_cell_length_c 27.2742(4)
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 8
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
B 0.83
Cs 2.44
N 0.68
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C 0.8711(3) 0.1158(2) 1.0122(1)
H1 H 0.93030 0.07330 1.02230
B1 B 0.7424(3) 0.0698(3) 1.01222(13)
B2 B 0.7880(3) 0.1677(3) 1.05515(13)
B3 B 0.8867(3) 0.2475(3) 1.02569(13)
B4 B 0.9042(3) 0.1990(3) 0.96448(14)
B5 B 0.8157(3) 0.0879(3) 0.95629(13)
B6 B 0.6656(3) 0.1842(3) 1.02325(13)
B7 B 0.7534(3) 0.2957(3) 1.03158(13)
B8 B 0.8261(3) 0.3147(3) 0.97538(13)
B9 B 0.7825(3) 0.2155(3) 0.93231(11)
B10 B 0.6823(3) 0.1354(3) 0.96170(12)
B11 B 0.6924(3) 0.2733(3) 0.97437(12)
C2 C 0.6001(3) 0.3556(3) 0.95697(12)
C3 C 0.7149(3) -0.0490(3) 1.02994(16)
H2 H 0.68260 -0.08870 1.00280
H3 H 0.66480 -0.04600 1.05750
H4 H 0.78050 -0.08480 1.04040
C4 C 0.8009(4) 0.1407(4) 1.11187(13)
H5 H 0.85780 0.08790 1.11610
H6 H 0.73370 0.11180 1.12450
H7 H 0.81920 0.20580 1.12990
C5 C 0.9870(4) 0.2894(3) 1.05592(16)
H8 H 1.02660 0.22850 1.06920
H9 H 0.96250 0.33470 1.08290
H10 H 1.03360 0.33080 1.03430
C6 C 1.0206(3) 0.1972(3) 0.94118(14)
H11 H 1.06480 0.14510 0.95870
H12 H 1.05290 0.26820 0.94400
H13 H 1.01590 0.17720 0.90650
C7 C 0.8518(3) -0.0107(3) 0.92391(14)
H14 H 0.89430 0.01460 0.89610
H15 H 0.78870 -0.04840 0.91170
H16 H 0.89480 -0.05940 0.94390
C8 C 0.5509(3) 0.1772(4) 1.05070(14)
H17 H 0.49940 0.14160 1.02920
H18 H 0.52570 0.24930 1.05820
H19 H 0.55850 0.13660 1.08120
C9 C 0.7236(4) 0.3923(3) 1.06731(13)
H20 H 0.77120 0.45270 1.06080
H21 H 0.73180 0.36950 1.10150
H22 H 0.64960 0.41400 1.06150
C10 C 0.8646(3) 0.4315(3) 0.95740(15)
H23 H 0.80680 0.46600 0.93910
H24 H 0.92730 0.42430 0.93620
H25 H 0.88290 0.47510 0.98600
C11 C 0.7827(3) 0.2360(3) 0.87430(11)
H26 H 0.74770 0.17620 0.85770
H27 H 0.85640 0.24210 0.86270
H28 H 0.74420 0.30210 0.86710
C12 C 0.5835(3) 0.0828(3) 0.93141(13)
H29 H 0.51730 0.12020 0.93980
H30 H 0.57680 0.00730 0.94010
H31 H 0.59690 0.08940 0.89610
N1 N 0.5437(3) 0.4081(3) 0.94828(11)
Cs1 Cs 0.63222(2) 0.63222(2) 1.00000
Cs2 Cs 0.31788(2) 0.31788(2) 1.00000
C1F C 0.1158(3) 0.8711(2) 0.9878(1)
H1F H 0.07330 0.93030 0.97770
B1F B 0.0698(3) 0.7424(3) 0.98778(13)
B2F B 0.1677(3) 0.7880(3) 0.94485(13)
B3F B 0.2475(3) 0.8867(3) 0.97431(13)
B4F B 0.1990(3) 0.9042(3) 1.03552(14)
B5F B 0.0879(3) 0.8157(3) 1.04371(13)
B6F B 0.1842(3) 0.6656(3) 0.97675(13)
B7F B 0.2957(3) 0.7534(3) 0.96842(13)
B8F B 0.3147(3) 0.8261(3) 1.02462(13)
B9F B 0.2155(3) 0.7825(3) 1.06769(11)
B10F B 0.1354(3) 0.6823(3) 1.03830(12)
B11F B 0.2733(3) 0.6924(3) 1.02563(12)
C2F C 0.3556(3) 0.6001(3) 1.04303(12)
C3F C -0.0490(3) 0.7149(3) 0.97006(16)
H2F H -0.08870 0.68260 0.99720
H3F H -0.04600 0.66480 0.94250
H4F H -0.08480 0.78050 0.95960
C4F C 0.1407(4) 0.8009(4) 0.88813(13)
H5F H 0.08790 0.85780 0.88390
H6F H 0.11180 0.73370 0.87550
H7F H 0.20580 0.81920 0.87010
C5F C 0.2894(4) 0.9870(3) 0.94408(16)
H8F H 0.22850 1.02660 0.93080
H9F H 0.33470 0.96250 0.91710
H10F H 0.33080 1.03360 0.96570
C6F C 0.1972(3) 1.0206(3) 1.05882(14)
H11F H 0.14510 1.06480 1.04130
H12F H 0.26820 1.05290 1.05600
H13F H 0.17720 1.01590 1.09350
C7F C -0.0107(3) 0.8518(3) 1.07609(14)
H14F H 0.01460 0.89430 1.10390
H15F H -0.04840 0.78870 1.08830
H16F H -0.05940 0.89480 1.05610
C8F C 0.1772(3) 0.5509(4) 0.94930(14)
H17F H 0.14160 0.49940 0.97080
H18F H 0.24930 0.52570 0.94180
H19F H 0.13660 0.55850 0.91880
C9F C 0.3923(4) 0.7236(3) 0.93269(13)
H20F H 0.45270 0.77120 0.93920
H21F H 0.36950 0.73180 0.89850
H22F H 0.41400 0.64960 0.93850
C10F C 0.4315(3) 0.8646(3) 1.04260(15)
H23F H 0.46600 0.80680 1.06090
H24F H 0.42430 0.92730 1.06380
H25F H 0.47510 0.88290 1.01400
C11F C 0.2360(3) 0.7827(3) 1.12570(11)
H26F H 0.17620 0.74770 1.14230
H27F H 0.24210 0.85640 1.13730
H28F H 0.30210 0.74420 1.13290
C12F C 0.0828(3) 0.5835(3) 1.06859(13)
H29F H 0.12020 0.51730 1.06020
H30F H 0.00730 0.57680 1.05990
H31F H 0.08940 0.59690 1.10390
N1F N 0.4081(3) 0.5437(3) 1.05172(11)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
C1 H1 0.954 1_555 1_555
B1 C1 1.714 1_555 1_555
B2 C1 1.697 1_555 1_555
B3 C1 1.703 1_555 1_555
B4 C1 1.719 1_555 1_555
B5 C1 1.712 1_555 1_555
B6 B1 1.754 1_555 1_555
B7 B2 1.783 1_555 1_555
B8 B3 1.781 1_555 1_555
B9 B4 1.772 1_555 1_555
B10 B1 1.773 1_555 1_555
B11 B6 1.772 1_555 1_555
C2 B11 1.622 1_555 1_555
C3 B1 1.604 1_555 1_555
H2 C3 0.980 1_555 1_555
H3 C3 0.980 1_555 1_555
H4 C3 0.980 1_555 1_555
C4 B2 1.592 1_555 1_555
H5 C4 0.980 1_555 1_555
H6 C4 0.980 1_555 1_555
H7 C4 0.980 1_555 1_555
C5 B3 1.593 1_555 1_555
H8 C5 0.980 1_555 1_555
H9 C5 0.979 1_555 1_555
H10 C5 0.979 1_555 1_555
C6 B4 1.592 1_555 1_555
H11 C6 0.981 1_555 1_555
H12 C6 0.981 1_555 1_555
H13 C6 0.980 1_555 1_555
C7 B5 1.585 1_555 1_555
H14 C7 0.980 1_555 1_555
H15 C7 0.980 1_555 1_555
H16 C7 0.980 1_555 1_555
C8 B6 1.624 1_555 1_555
H17 C8 0.980 1_555 1_555
H18 C8 0.979 1_555 1_555
H19 C8 0.980 1_555 1_555
C9 B7 1.599 1_555 1_555
H20 C9 0.980 1_555 1_555
H21 C9 0.981 1_555 1_555
H22 C9 0.980 1_555 1_555
C10 B8 1.618 1_555 1_555
H23 C10 0.981 1_555 1_555
H24 C10 0.980 1_555 1_555
H25 C10 0.980 1_555 1_555
C11 B9 1.603 1_555 1_555
H26 C11 0.980 1_555 1_555
H27 C11 0.980 1_555 1_555
H28 C11 0.979 1_555 1_555
C12 B10 1.629 1_555 1_555
H29 C12 0.980 1_555 1_555
H30 C12 0.980 1_555 1_555
H31 C12 0.981 1_555 1_555
N1 C2 0.995 1_555 1_555
C1F H1F 0.954 1_555 1_555
B1F C1F 1.714 1_555 1_555
B2F C1F 1.697 1_555 1_555
B3F C1F 1.703 1_555 1_555
B4F C1F 1.719 1_555 1_555
B5F C1F 1.712 1_555 1_555
B6F B1F 1.754 1_555 1_555
B7F B2F 1.783 1_555 1_555
B8F B3F 1.781 1_555 1_555
B9F B4F 1.772 1_555 1_555
B10F B1F 1.773 1_555 1_555
B11F B6F 1.772 1_555 1_555
C2F B11F 1.622 1_555 1_555
C3F B1F 1.604 1_555 1_555
H2F C3F 0.980 1_555 1_555
H3F C3F 0.980 1_555 1_555
H4F C3F 0.980 1_555 1_555
C4F B2F 1.592 1_555 1_555
H5F C4F 0.980 1_555 1_555
H6F C4F 0.980 1_555 1_555
H7F C4F 0.980 1_555 1_555
C5F B3F 1.593 1_555 1_555
H8F C5F 0.980 1_555 1_555
H9F C5F 0.979 1_555 1_555
H10F C5F 0.979 1_555 1_555
C6F B4F 1.592 1_555 1_555
H11F C6F 0.981 1_555 1_555
H12F C6F 0.981 1_555 1_555
H13F C6F 0.980 1_555 1_555
C7F B5F 1.585 1_555 1_555
H14F C7F 0.980 1_555 1_555
H15F C7F 0.980 1_555 1_555
H16F C7F 0.980 1_555 1_555
C8F B6F 1.624 1_555 1_555
H17F C8F 0.980 1_555 1_555
H18F C8F 0.979 1_555 1_555
H19F C8F 0.980 1_555 1_555
C9F B7F 1.599 1_555 1_555
H20F C9F 0.980 1_555 1_555
H21F C9F 0.981 1_555 1_555
H22F C9F 0.980 1_555 1_555
C10F B8F 1.618 1_555 1_555
H23F C10F 0.981 1_555 1_555
H24F C10F 0.980 1_555 1_555
H25F C10F 0.980 1_555 1_555
C11F B9F 1.603 1_555 1_555
H26F C11F 0.980 1_555 1_555
H27F C11F 0.980 1_555 1_555
H28F C11F 0.979 1_555 1_555
C12F B10F 1.629 1_555 1_555
H29F C12F 0.980 1_555 1_555
H30F C12F 0.980 1_555 1_555
H31F C12F 0.981 1_555 1_555
N1F C2F 0.995 1_555 1_555
B1 B2 1.790 1_555 1_555
B1 B5 1.795 1_555 1_555
B2 B3 1.783 1_555 1_555
B2 B6 1.776 1_555 1_555
B3 B4 1.790 1_555 1_555
B3 B7 1.785 1_555 1_555
B4 B5 1.795 1_555 1_555
B4 B8 1.775 1_555 1_555
B5 B9 1.778 1_555 1_555
B5 B10 1.782 1_555 1_555
B6 B7 1.794 1_555 1_555
B6 B10 1.799 1_555 1_555
B7 B8 1.799 1_555 1_555
B7 B11 1.760 1_555 1_555
B8 B9 1.796 1_555 1_555
B8 B11 1.755 1_555 1_555
B9 B10 1.797 1_555 1_555
B9 B11 1.766 1_555 1_555
B10 B11 1.768 1_555 1_555
B1F B2F 1.790 1_555 1_555
B1F B5F 1.795 1_555 1_555
B2F B3F 1.783 1_555 1_555
B2F B6F 1.776 1_555 1_555
B3F B4F 1.790 1_555 1_555
B3F B7F 1.785 1_555 1_555
B4F B5F 1.795 1_555 1_555
B4F B8F 1.775 1_555 1_555
B5F B9F 1.778 1_555 1_555
B5F B10F 1.782 1_555 1_555
B6F B7F 1.794 1_555 1_555
B6F B10F 1.799 1_555 1_555
B7F B8F 1.799 1_555 1_555
B7F B11F 1.760 1_555 1_555
B8F B9F 1.796 1_555 1_555
B8F B11F 1.755 1_555 1_555
B9F B10F 1.797 1_555 1_555
B9F B11F 1.766 1_555 1_555
B10F B11F 1.768 1_555 1_555
#END

data_CSD_CIF_ELEMEN
_audit_creation_date 2004-01-09
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD ELEMEN
_database_code_depnum_ccdc_archive 'CCDC 207628'
_chemical_formula_sum 'C31 H26 N4 P2 S2'
_chemical_formula_moiety
;
C31 H26 N4 P2 S2
;
_journal_coden_Cambridge 1290
_journal_year 2003
_journal_page_first 3233
_journal_name_full 'Eur.J.Inorg.Chem. '
loop_
_publ_author_name
"A.Otero"
"F.Carrillo-Hermosilla"
"P.Terreros"
"T.Exposito"
"S.Rojas"
"J.Fernandez-Baeza"
"A.Antinolo"
"I.Lopez-Solera"
_chemical_name_systematic
;
Diphenylphosphoranyl(5-(diphenylphosphoranyl)pyrazolyl)(pyrazolyl)methane 
disulfide
;
_cell_volume   2947.443
_exptl_crystal_colour 'pale orange'
_exptl_crystal_density_diffrn 1.308
_exptl_crystal_preparation 'dichloromethane/hexane'
_diffrn_ambient_temperature 293
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.0497
_refine_ls_wR_factor_gt 0.0497
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 21/n'
_symmetry_Int_Tables_number 14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2+x,1/2-y,1/2+z
3 -x,-y,-z
4 -1/2-x,-1/2+y,-1/2-z
_cell_length_a 13.697(1)
_cell_length_b 14.795(1)
_cell_length_c 14.913(1)
_cell_angle_alpha 90
_cell_angle_beta 102.760(19)
_cell_angle_gamma 90
_cell_formula_units_Z 4
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
N 0.68
P 1.05
S 1.02
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
P1 P 0.73489(5) 0.65725(5) 0.18286(5)
P2 P 1.04987(5) 0.74731(5) 0.09152(4)
S1 S 0.72000(6) 0.78611(5) 0.15407(6)
S2 S 1.18529(5) 0.70020(5) 0.12189(5)
N1 N 0.91062(15) 0.62062(14) 0.12236(14)
N2 N 0.95297(17) 0.56325(15) 0.07128(16)
N3 N 1.02729(16) 0.67252(16) 0.25473(15)
N4 N 1.0860(2) 0.5974(2) 0.2784(2)
C1 C 0.96807(17) 0.69636(17) 0.16578(17)
H1 H 0.92060 0.74310 0.17510
C2 C 0.8818(2) 0.50506(19) 0.0367(2)
H2 H 0.88940 0.45760 -0.00200
C3 C 0.7934(2) 0.52348(19) 0.06519(19)
H3 H 0.73340 0.49160 0.05000
C4 C 0.81335(18) 0.59819(17) 0.12023(17)
C5 C 1.0355(2) 0.7311(2) 0.32432(18)
H4 H 1.00390 0.78680 0.32410
C6 C 1.0974(3) 0.6930(4) 0.3920(3)
H5 H 1.11680 0.71890 0.45010
C7 C 1.1314(3) 0.6108(3) 0.3697(3)
H6 H 1.17570 0.57230 0.40790
C8 C 0.79154(19) 0.63369(19) 0.30211(18)
C9 C 0.8398(2) 0.5528(2) 0.3295(2)
H7 H 0.84700 0.51030 0.28550
C10 C 0.8771(3) 0.5349(3) 0.4212(2)
H8 H 0.90840 0.48000 0.43920
C11 C 0.8679(3) 0.5981(3) 0.4857(2)
H9 H 0.89360 0.58630 0.54770
C12 C 0.8216(3) 0.6784(3) 0.4598(2)
H10 H 0.81530 0.72070 0.50430
C13 C 0.7837(2) 0.6975(3) 0.3677(2)
H11 H 0.75320 0.75290 0.35020
C14 C 0.6193(2) 0.5934(2) 0.15605(18)
C15 C 0.6177(2) 0.5018(2) 0.1779(2)
H12 H 0.67650 0.47300 0.20720
C16 C 0.5295(3) 0.4538(3) 0.1561(2)
H13 H 0.52890 0.39250 0.16980
C17 C 0.4431(3) 0.4963(3) 0.1145(3)
H14 H 0.38370 0.46360 0.09990
C18 C 0.4427(3) 0.5870(3) 0.0938(3)
H15 H 0.38300 0.61550 0.06650
C19 C 0.5317(2) 0.6360(3) 0.1140(2)
H16 H 0.53200 0.69710 0.09910
C20 C 1.0416(2) 0.86766(18) 0.11441(19)
C21 C 0.9509(3) 0.9125(2) 0.0912(2)
H17 H 0.89300 0.88110 0.06440
C22 C 0.9461(3) 1.0050(2) 0.1081(2)
H18 H 0.88520 1.03520 0.09280
C23 C 1.0307(4) 1.0506(2) 0.1469(3)
H19 H 1.02740 1.11220 0.15810
C24 C 1.1203(3) 1.0073(3) 0.1696(3)
H20 H 1.17780 1.03950 0.19600
C25 C 1.1265(3) 0.9154(2) 0.1536(2)
H21 H 1.18790 0.88600 0.16940
C26 C 0.98569(19) 0.72980(17) -0.02703(17)
C27 C 0.8822(2) 0.73479(19) -0.0579(2)
H22 H 0.84200 0.74770 -0.01680
C28 C 0.8393(2) 0.7205(2) -0.1497(2)
H23 H 0.77020 0.72380 -0.17040
C29 C 0.8984(3) 0.7015(2) -0.2105(2)
H24 H 0.86920 0.69180 -0.27220
C30 C 1.0007(2) 0.6968(2) -0.1806(2)
H25 H 1.04050 0.68400 -0.22210
C31 C 1.0439(2) 0.71088(19) -0.08961(19)
H26 H 1.11310 0.70770 -0.06970
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
P1 S1 1.955 1_555 1_555
P2 S2 1.939 1_555 1_555
N1 N2 1.354 1_555 1_555
N2 C2 1.317 1_555 1_555
N3 N4 1.372 1_555 1_555
N4 C7 1.381 1_555 1_555
C1 P2 1.897 1_555 1_555
H1 C1 0.980 1_555 1_555
C2 H2 0.929 1_555 1_555
C3 C2 1.396 1_555 1_555
H3 C3 0.931 1_555 1_555
C4 P1 1.798 1_555 1_555
C5 N3 1.338 1_555 1_555
H4 C5 0.931 1_555 1_555
C6 C5 1.295 1_555 1_555
H5 C6 0.931 1_555 1_555
C7 C6 1.369 1_555 1_555
H6 C7 0.930 1_555 1_555
C8 P1 1.810 1_555 1_555
C9 C8 1.384 1_555 1_555
H7 C9 0.930 1_555 1_555
C10 C9 1.376 1_555 1_555
H8 C10 0.930 1_555 1_555
C11 C10 1.367 1_555 1_555
H9 C11 0.930 1_555 1_555
C12 C11 1.362 1_555 1_555
H10 C12 0.930 1_555 1_555
C13 C8 1.381 1_555 1_555
H11 C13 0.931 1_555 1_555
C14 P1 1.811 1_555 1_555
C15 C14 1.395 1_555 1_555
H12 C15 0.930 1_555 1_555
C16 C15 1.377 1_555 1_555
H13 C16 0.930 1_555 1_555
C17 C16 1.363 1_555 1_555
H14 C17 0.930 1_555 1_555
C18 C17 1.377 1_555 1_555
H15 C18 0.930 1_555 1_555
C19 C14 1.378 1_555 1_555
H16 C19 0.931 1_555 1_555
C20 P2 1.821 1_555 1_555
C21 C20 1.383 1_555 1_555
H17 C21 0.930 1_555 1_555
C22 C21 1.396 1_555 1_555
H18 C22 0.929 1_555 1_555
C23 C22 1.355 1_555 1_555
H19 C23 0.929 1_555 1_555
C24 C23 1.359 1_555 1_555
H20 C24 0.930 1_555 1_555
C25 C20 1.376 1_555 1_555
H21 C25 0.930 1_555 1_555
C26 P2 1.811 1_555 1_555
C27 C26 1.392 1_555 1_555
H22 C27 0.930 1_555 1_555
C28 C27 1.382 1_555 1_555
H23 C28 0.930 1_555 1_555
C29 C28 1.371 1_555 1_555
H24 C29 0.930 1_555 1_555
C30 C29 1.375 1_555 1_555
H25 C30 0.930 1_555 1_555
C31 C26 1.383 1_555 1_555
H26 C31 0.930 1_555 1_555
N1 C4 1.367 1_555 1_555
N1 C1 1.438 1_555 1_555
N3 C1 1.438 1_555 1_555
C3 C4 1.368 1_555 1_555
C12 C13 1.386 1_555 1_555
C18 C19 1.393 1_555 1_555
C24 C25 1.386 1_555 1_555
C30 C31 1.371 1_555 1_555
#END

data_CSD_CIF_ELOPIE
_audit_creation_date 2004-02-24
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD ELOPIE
_database_code_depnum_ccdc_archive 'CCDC 222177'
_chemical_formula_sum 'C15 H16 N2 S1'
_chemical_formula_moiety
;
C15 H16 N2 S1
;
_journal_coden_Cambridge 1061
_journal_volume 19
_journal_year 2003
_journal_page_first 1087
_journal_name_full 'Anal.Sci. '
loop_
_publ_author_name
"M.Soriano-Garcia"
"G.T.Chavez"
"F.D.Cedillo"
"A.E.D.Perez"
"G.A.Hernandez"
_chemical_name_systematic
;
N,N'-bis(m-Tolyl)thiourea
;
_chemical_melting_point 385
_cell_volume   1434.226
_exptl_crystal_colour 'colorless'
_exptl_crystal_density_diffrn 1.187
_exptl_special_details
;
Melting point range 385-387K
monoclinic polymorph

;
_exptl_crystal_description 'prism'
_exptl_crystal_preparation 'acetone/hexane'
_diffrn_ambient_temperature 294
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.0495
_refine_ls_wR_factor_gt 0.0495
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 21/c'
_symmetry_Int_Tables_number 14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,1/2+y,1/2-z
3 -x,-y,-z
4 x,-1/2-y,-1/2+z
_cell_length_a 9.5059(11)
_cell_length_b 7.6293(6)
_cell_length_c 20.0770(18)
_cell_angle_alpha 90
_cell_angle_beta 99.933(11)
_cell_angle_gamma 90
_cell_formula_units_Z 4
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
N 0.68
S 1.02
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
S1 S 0.85889(10) 0.55904(14) 0.07511(4)
N1 N 0.8119(3) 0.5775(4) -0.05772(13)
H1 H 0.89170 0.52210 -0.05320
N2 N 0.6417(3) 0.7117(4) -0.00801(12)
H2 H 0.60520 0.73290 -0.04950
C1 C 0.6148(6) 0.6939(6) -0.25514(19)
H3 H 0.57130 0.72450 -0.29870
C2 C 0.7557(6) 0.7343(6) -0.2336(2)
H4 H 0.80730 0.78810 -0.26320
C3 C 0.8223(4) 0.6964(5) -0.16841(18)
H5 H 0.91770 0.72550 -0.15380
C4 C 0.7440(4) 0.6141(4) -0.12523(15)
C5 C 0.6048(4) 0.5668(5) -0.14841(16)
H6 H 0.55510 0.50510 -0.12000
C6 C 0.5365(4) 0.6086(5) -0.21321(18)
C7 C 0.7650(4) 0.6200(4) -0.00001(16)
C8 C 0.5614(3) 0.7796(4) 0.03963(16)
C9 C 0.4156(3) 0.7939(4) 0.01749(17)
H7 H 0.37570 0.75090 -0.02490
C10 C 0.3285(4) 0.8715(5) 0.05765(19)
C11 C 0.3903(5) 0.9318(5) 0.1210(2)
H8 H 0.33340 0.98250 0.14900
C12 C 0.5336(5) 0.9178(6) 0.14249(19)
H9 H 0.57320 0.95920 0.18520
C13 C 0.6213(4) 0.8431(5) 0.10210(17)
H10 H 0.71930 0.83600 0.11700
C14 C 0.1697(3) 0.8922(5) 0.03168(16)
H11 H 0.12530 0.94680 0.06580
H12 H 0.12770 0.77900 0.02100
H13 H 0.15560 0.96400 -0.00820
C15 C 0.3825(3) 0.5585(5) -0.23667(16)
H14 H 0.34650 0.50110 -0.20050
H15 H 0.37580 0.48050 -0.27460
H16 H 0.32730 0.66210 -0.24980
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
S1 C7 1.680 1_555 1_555
N1 H1 0.859 1_555 1_555
N2 H2 0.861 1_555 1_555
C1 H3 0.930 1_555 1_555
C2 C1 1.370 1_555 1_555
H4 C2 0.929 1_555 1_555
C3 C2 1.383 1_555 1_555
H5 C3 0.931 1_555 1_555
C4 N1 1.425 1_555 1_555
C5 C4 1.373 1_555 1_555
H6 C5 0.929 1_555 1_555
C6 C1 1.379 1_555 1_555
C7 N1 1.351 1_555 1_555
C8 N2 1.420 1_555 1_555
C9 C8 1.385 1_555 1_555
H7 C9 0.930 1_555 1_555
C10 C9 1.384 1_555 1_555
C11 C10 1.384 1_555 1_555
H8 C11 0.929 1_555 1_555
C12 C11 1.360 1_555 1_555
H9 C12 0.930 1_555 1_555
C13 C8 1.373 1_555 1_555
H10 C13 0.930 1_555 1_555
C14 C10 1.518 1_555 1_555
H11 C14 0.960 1_555 1_555
H12 C14 0.960 1_555 1_555
H13 C14 0.960 1_555 1_555
C15 C6 1.508 1_555 1_555
H14 C15 0.960 1_555 1_555
H15 C15 0.960 1_555 1_555
H16 C15 0.960 1_555 1_555
N2 C7 1.351 1_555 1_555
C3 C4 1.387 1_555 1_555
C5 C6 1.387 1_555 1_555
C12 C13 1.382 1_555 1_555
#END

data_CSD_CIF_EMOHAR
_audit_creation_date 2016-05-25
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD EMOHAR
_database_code_depnum_ccdc_archive 'CCDC 1006351'
_chemical_formula_sum 'C16 H20 Cl6 N2 O2 Sn1'
_chemical_formula_moiety
;
2(C8 H10 N1 O1 1+),Cl6 Sn1 2-
;
_journal_coden_Cambridge 764
_journal_year 2016
_journal_name_full 'Physica E '
loop_
_publ_author_name
"S.Tarchouna"
"I.Chaabane"
"A.Ben Rahaiem"
_chemical_name_systematic
;
bis(3-acetylanilinium) hexachloro-tin(iv)
;
_chemical_name_common
;
bis(3-aminoacetophenone) hexachlorostannate
;
_cell_volume   2172.966
_exptl_crystal_density_diffrn 1.821
_diffrn_ambient_temperature 296
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.0457
_refine_ls_wR_factor_gt 0.0457
_symmetry_cell_setting orthorhombic
_symmetry_space_group_name_H-M 'P b c a'
_symmetry_Int_Tables_number 61
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2+x,1/2-y,-z
3 -x,1/2+y,1/2-z
4 1/2-x,-y,1/2+z
5 -x,-y,-z
6 -1/2-x,-1/2+y,z
7 x,-1/2-y,-1/2+z
8 -1/2+x,y,-1/2-z
_cell_length_a 13.3514(7)
_cell_length_b 7.9291(6)
_cell_length_c 20.5259(12)
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
Cl 0.99
N 0.68
O 0.68
Sn 1.39
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Sn1 Sn 0.50000 0.00000 0.50000
Cl1 Cl 0.67141(13) 0.0989(3) 0.48351(8)
Cl2 Cl 0.44583(15) 0.2902(2) 0.50947(9)
Cl3 Cl 0.52744(14) -0.0147(3) 0.61649(8)
C1 C 0.1805(5) 0.3008(9) 0.7688(3)
C2 C 0.3297(6) 0.2160(11) 0.7124(4)
C3 C 0.1706(5) 0.1596(9) 0.6667(3)
C4 C 0.2737(5) 0.151(1) 0.6627(4)
C5 C 0.1241(5) 0.2341(9) 0.7185(3)
C6 C 0.2848(6) 0.2893(9) 0.7657(3)
C7 C 0.1270(5) 0.3909(10) 0.8234(3)
C8 C 0.0426(4) 0.4291(7) 0.8164(2)
H1 H 0.01890 0.48490 0.85500
H2 H 0.00320 0.32970 0.80880
H3 H 0.03660 0.50380 0.77980
O1 O 0.1837(6) 0.4280(12) 0.8854(4)
N1 N 0.1106(6) 0.0894(11) 0.6137(3)
H4 H 0.144(6) 0.012(11) 0.599(4)
H5 H 0.052(5) 0.244(7) 0.722(3)
H6 H 0.321(5) 0.342(9) 0.803(3)
H7 H 0.044(3) 0.044(7) 0.626(3)
H8 H 0.303(5) 0.108(10) 0.629(4)
H9 H 0.396(5) 0.214(8) 0.715(3)
H10 H 0.079(6) 0.170(11) 0.597(4)
Cl1D Cl 0.32859(13) -0.0989(3) 0.51649(8)
Cl2D Cl 0.55417(15) -0.2902(2) 0.49053(9)
Cl3D Cl 0.47256(14) 0.0147(3) 0.38351(8)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Sn1 Cl1 2.443 1_555 1_555
Cl2 Sn1 2.420 1_555 1_555
Cl3 Sn1 2.422 1_555 1_555
C1 C5 1.383 1_555 1_555
C2 C4 1.366 1_555 1_555
C3 C4 1.381 1_555 1_555
C4 H8 0.865 1_555 1_555
C5 C3 1.366 1_555 1_555
C6 C1 1.397 1_555 1_555
C7 C1 1.509 1_555 1_555
C8 C7 1.176 1_555 1_555
H1 C8 0.961 1_555 1_555
H2 C8 0.960 1_555 1_555
H3 C8 0.960 1_555 1_555
O1 C7 1.510 1_555 1_555
N1 C3 1.461 1_555 1_555
H4 N1 0.816 1_555 1_555
H5 C5 0.968 1_555 1_555
H6 C6 0.997 1_555 1_555
H7 N1 0.992 1_555 1_555
H9 C2 0.887 1_555 1_555
H10 N1 0.839 1_555 1_555
Cl1D Sn1 2.443 1_555 1_555
Cl2D Sn1 2.420 1_555 1_555
Cl3D Sn1 2.422 1_555 1_555
C2 C6 1.376 1_555 1_555
#END

data_CSD_CIF_EMUNOR
_audit_creation_date 2016-05-25
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD EMUNOR
_database_code_depnum_ccdc_archive 'CCDC 815765'
_chemical_formula_sum 'C53 H80 Eu1 N4 O4'
_chemical_formula_moiety
;
C51 H75 Eu1 N4 O3,0.5(C4 H10 O2)
;
_journal_coden_Cambridge 29
_journal_volume 636
_journal_year 2010
_journal_page_first 1431
_journal_name_full 'Z.Anorg.Allg.Chem. '
loop_
_publ_author_name
"P.Drose"
"S.Blaurock"
"C.G.Hrib"
"F.T.Edelmann"
_chemical_name_systematic
;
(2-(((2-(bis(2-((3,5-di-t-butyl-2-(oxy)benzylidene)amino)ethyl)amino)ethyl)imi
no)methyl)-4,6-di-t-butylphenolato)-europium(iii) 1,2-dimethoxyethane solvate
;
_cell_volume  10344.244
_exptl_crystal_colour 'yellow'
_exptl_crystal_density_diffrn 1.274
_exptl_crystal_description 'prism'
_diffrn_ambient_temperature 133
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.0395
_refine_ls_wR_factor_gt 0.0395
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'C 2/c'
_symmetry_Int_Tables_number 15
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y,1/2-z
3 1/2+x,1/2+y,z
4 1/2-x,1/2+y,1/2-z
5 -x,-y,-z
6 x,-y,-1/2+z
7 -1/2-x,-1/2-y,-z
8 -1/2+x,-1/2-y,-1/2+z
_cell_length_a 27.648(6)
_cell_length_b 16.227(3)
_cell_length_c 24.817(5)
_cell_angle_alpha 90
_cell_angle_beta 111.71(3)
_cell_angle_gamma 90
_cell_formula_units_Z 8
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
Eu 1.98
N 0.68
O 0.68
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Eu1 Eu 0.169706(5) -0.002839(8) 0.021453(5)
O1 O 0.14894(8) 0.09622(13) 0.07019(9)
O2 O 0.25436(7) 0.00331(13) 0.07239(8)
O3 O 0.15565(8) -0.10674(12) 0.07212(9)
N1 N 0.13074(9) -0.00222(15) -0.09968(10)
N2 N 0.07321(9) 0.02698(15) -0.02523(10)
N3 N 0.21050(9) 0.10347(15) -0.02318(10)
N4 N 0.18287(9) -0.13622(15) -0.02299(10)
C1 C 0.07422(11) 0.01725(18) -0.12168(12)
H1 H 0.05700 -0.00750 -0.16060
H2 H 0.06940 0.07770 -0.12550
C2 C 0.04896(11) -0.01573(18) -0.08094(12)
H3 H 0.01100 -0.00510 -0.09710
H4 H 0.05460 -0.07590 -0.07570
C3 C 0.15865(11) 0.06035(18) -0.12042(12)
H5 H 0.13600 0.07940 -0.15950
H6 H 0.19020 0.03530 -0.12350
C4 C 0.17426(11) 0.13351(18) -0.07950(12)
H7 H 0.19130 0.17610 -0.09490
H8 H 0.14310 0.15820 -0.07520
C5 C 0.13897(11) -0.08504(18) -0.12036(12)
H9 H 0.14090 -0.08000 -0.15930
H10 H 0.10900 -0.12090 -0.12380
C6 C 0.18870(11) -0.12417(18) -0.07901(12)
H11 H 0.19470 -0.17780 -0.09460
H12 H 0.21880 -0.08780 -0.07410
C7 C 0.04372(10) 0.07503(17) -0.00964(11)
H13 H 0.01760 0.03870 -0.00320
C8 C 0.25705(11) 0.13334(16) -0.00461(11)
H14 H 0.25290 0.19310 0.00050
C9 C 0.18444(10) -0.21069(17) -0.00501(11)
H15 H 0.21960 -0.23120 0.00000
C10 C 0.11266(10) 0.14229(17) 0.07604(11)
C11 C 0.05989(10) 0.13232(17) 0.03873(11)
C12 C 0.02093(11) 0.18544(18) 0.04260(12)
H16 H -0.01420 0.17710 0.01730
C13 C 0.03245(11) 0.24909(18) 0.08207(12)
C14 C 0.08482(11) 0.25650(17) 0.12010(12)
H17 H 0.09330 0.29910 0.14830
C15 C 0.12459(11) 0.20569(17) 0.11895(11)
C16 C -0.00938(11) 0.31213(19) 0.08092(13)
C17 C -0.05907(12) 0.2681(2) 0.07928(16)
H18 H -0.05140 0.23540 0.11470
H19 H -0.07170 0.23170 0.04540
H20 H -0.08590 0.30900 0.07670
C18 C -0.02265(17) 0.3658(3) 0.02646(17)
H21 H -0.04850 0.40740 0.02620
H22 H -0.03690 0.33110 -0.00820
H23 H 0.00890 0.39330 0.02660
C19 C 0.00807(13) 0.3688(2) 0.13389(15)
H24 H 0.01850 0.33540 0.16930
H25 H -0.02080 0.40500 0.13230
H26 H 0.03770 0.40220 0.13400
C20 C 0.18106(11) 0.21800(17) 0.16081(12)
C21 C 0.20446(13) 0.1380(2) 0.19334(14)
H27 H 0.24080 0.14760 0.21840
H28 H 0.20280 0.09460 0.16530
H29 H 0.18470 0.12090 0.21700
C22 C 0.18508(12) 0.2830(2) 0.20691(14)
H30 H 0.17350 0.33640 0.18810
H31 H 0.22130 0.28740 0.23390
H32 H 0.16300 0.26700 0.22830
C23 C 0.21407(12) 0.2468(2) 0.12659(15)
H33 H 0.19950 0.29800 0.10600
H34 H 0.21390 0.20430 0.09850
H35 H 0.24990 0.25660 0.15340
C24 C 0.29817(10) 0.04172(17) 0.08234(11)
C25 C 0.30079(10) 0.10803(16) 0.04604(11)
C26 C 0.34830(11) 0.14854(17) 0.05558(12)
H36 H 0.34920 0.19240 0.03060
C27 C 0.39345(11) 0.12627(18) 0.10011(12)
C28 C 0.38993(11) 0.06145(18) 0.13626(12)
H37 H 0.42070 0.04630 0.16780
C29 C 0.34487(11) 0.01841(17) 0.12897(12)
C30 C 0.44565(11) 0.17030(19) 0.11296(14)
C31 C 0.44470(12) 0.2260(2) 0.06320(15)
H38 H 0.47940 0.24950 0.07180
H39 H 0.41960 0.27060 0.05850
H40 H 0.43450 0.19380 0.02730
C32 C 0.45735(14) 0.2233(2) 0.16780(15)
H41 H 0.49070 0.25160 0.17670
H42 H 0.45920 0.18780 0.20050
H43 H 0.42960 0.26410 0.16120
C33 C 0.48940(14) 0.1078(2) 0.12321(19)
H44 H 0.48120 0.07220 0.08910
H45 H 0.49290 0.07420 0.15730
H46 H 0.52210 0.13700 0.12980
C34 C 0.34355(11) -0.05065(18) 0.17042(12)
C35 C 0.30667(13) -0.0251(2) 0.20099(14)
H47 H 0.31820 0.02760 0.22100
H48 H 0.30700 -0.06740 0.22930
H49 H 0.27130 -0.01910 0.17220
C36 C 0.32492(13) -0.1314(2) 0.13730(14)
H50 H 0.28990 -0.12370 0.10800
H51 H 0.32400 -0.17470 0.16450
H52 H 0.34890 -0.14750 0.11830
C37 C 0.39712(13) -0.0671(2) 0.21736(15)
H53 H 0.42180 -0.08170 0.19900
H54 H 0.39450 -0.11270 0.24210
H55 H 0.40930 -0.01750 0.24100
C38 C 0.16074(10) -0.18600(17) 0.08249(12)
C39 C 0.17501(10) -0.23927(17) 0.04558(12)
C40 C 0.17738(11) -0.32513(17) 0.05428(12)
H56 H 0.18640 -0.35940 0.02840
C41 C 0.16716(11) -0.36071(17) 0.09874(12)
C42 C 0.15494(11) -0.30692(18) 0.13657(12)
H57 H 0.14900 -0.33050 0.16860
C43 C 0.15102(11) -0.22224(17) 0.13012(12)
C44 C 0.16941(11) -0.45400(17) 0.10933(13)
C45 C 0.17103(14) -0.50216(19) 0.05700(14)
H58 H 0.16980 -0.56140 0.06420
H59 H 0.20330 -0.48910 0.05100
H60 H 0.14100 -0.48680 0.02240
C46 C 0.21844(12) -0.47416(19) 0.16215(14)
H61 H 0.21710 -0.44540 0.19630
H62 H 0.24930 -0.45620 0.15480
H63 H 0.22030 -0.53370 0.16910
C47 C 0.12115(13) -0.48295(19) 0.12048(16)
H64 H 0.12250 -0.54290 0.12570
H65 H 0.08970 -0.46820 0.08730
H66 H 0.12030 -0.45630 0.15560
C48 C 0.13471(11) -0.16811(18) 0.17113(12)
C49 C 0.12739(15) -0.2185(2) 0.22007(14)
H67 H 0.09980 -0.25950 0.20330
H68 H 0.11770 -0.18160 0.24560
H69 H 0.16000 -0.24670 0.24250
C50 C 0.17584(12) -0.1019(2) 0.19969(13)
H70 H 0.20950 -0.12830 0.22020
H71 H 0.16550 -0.07010 0.22730
H72 H 0.17870 -0.06490 0.16980
C51 C 0.08220(12) -0.1268(2) 0.13668(14)
H73 H 0.08620 -0.09040 0.10710
H74 H 0.07070 -0.09440 0.16310
H75 H 0.05620 -0.16920 0.11790
C52 C 0.0167(2) -0.1567(4) -0.2674(3)
H76 H 0.03920 -0.20630 -0.25790
H77 H -0.00540 -0.15900 -0.30920
C53 C 0.0808(3) -0.0863(4) -0.2861(2)
H78 H 0.10540 -0.13220 -0.27240
H79 H 0.10000 -0.03420 -0.27980
H80 H 0.06040 -0.09320 -0.32760
O4 O 0.04798(16) -0.0853(3) -0.25606(16)
H81? H 0.02450 0.10860 -0.04430
H82? H 0.26900 0.12830 -0.03750
H83? H 0.15970 -0.24170 -0.03810
C52A C -0.0167(2) -0.1567(4) -0.2326(3)
H76A H -0.03920 -0.20630 -0.24210
H77A H 0.00540 -0.15900 -0.19080
C53A C -0.0808(3) -0.0863(4) -0.2139(2)
H78A H -0.10540 -0.13220 -0.22760
H79A H -0.10000 -0.03420 -0.22020
H80A H -0.06040 -0.09320 -0.17240
O4A O -0.04798(16) -0.0853(3) -0.24394(16)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Eu1 O1 2.211 1_555 1_555
O1 C10 1.301 1_555 1_555
O2 Eu1 2.213 1_555 1_555
O3 Eu1 2.222 1_555 1_555
N1 Eu1 2.793 1_555 1_555
N2 Eu1 2.531 1_555 1_555
N3 Eu1 2.530 1_555 1_555
N4 Eu1 2.516 1_555 1_555
C1 N1 1.486 1_555 1_555
H1 C1 0.990 1_555 1_555
H2 C1 0.990 1_555 1_555
C2 N2 1.468 1_555 1_555
H3 C2 0.990 1_555 1_555
H4 C2 0.990 1_555 1_555
C3 N1 1.478 1_555 1_555
H5 C3 0.989 1_555 1_555
H6 C3 0.991 1_555 1_555
C4 N3 1.469 1_555 1_555
H7 C4 0.989 1_555 1_555
H8 C4 0.991 1_555 1_555
C5 N1 1.486 1_555 1_555
H9 C5 0.991 1_555 1_555
H10 C5 0.990 1_555 1_555
C6 N4 1.471 1_555 1_555
H11 C6 0.991 1_555 1_555
H12 C6 0.990 1_555 1_555
C7 N2 1.287 1_555 1_555
H13 C7 0.990 1_555 1_555
C8 N3 1.290 1_555 1_555
H14 C8 0.990 1_555 1_555
C9 N4 1.283 1_555 1_555
H15 C9 0.991 1_555 1_555
C10 C11 1.419 1_555 1_555
C11 C7 1.452 1_555 1_555
C12 C11 1.410 1_555 1_555
H16 C12 0.951 1_555 1_555
C13 C12 1.377 1_555 1_555
C14 C13 1.411 1_555 1_555
H17 C14 0.949 1_555 1_555
C15 C10 1.429 1_555 1_555
C16 C13 1.536 1_555 1_555
C17 C16 1.536 1_555 1_555
H18 C17 0.980 1_555 1_555
H19 C17 0.980 1_555 1_555
H20 C17 0.980 1_555 1_555
C18 C16 1.534 1_555 1_555
H21 C18 0.981 1_555 1_555
H22 C18 0.981 1_555 1_555
H23 C18 0.979 1_555 1_555
C19 C16 1.529 1_555 1_555
H24 C19 0.981 1_555 1_555
H25 C19 0.980 1_555 1_555
H26 C19 0.981 1_555 1_555
C20 C15 1.535 1_555 1_555
C21 C20 1.539 1_555 1_555
H27 C21 0.979 1_555 1_555
H28 C21 0.979 1_555 1_555
H29 C21 0.979 1_555 1_555
C22 C20 1.530 1_555 1_555
H30 C22 0.980 1_555 1_555
H31 C22 0.980 1_555 1_555
H32 C22 0.981 1_555 1_555
C23 C20 1.532 1_555 1_555
H33 C23 0.980 1_555 1_555
H34 C23 0.979 1_555 1_555
H35 C23 0.981 1_555 1_555
C24 O2 1.302 1_555 1_555
C25 C8 1.444 1_555 1_555
C26 C25 1.408 1_555 1_555
H36 C26 0.950 1_555 1_555
C27 C26 1.375 1_555 1_555
C28 C27 1.409 1_555 1_555
H37 C28 0.951 1_555 1_555
C29 C24 1.430 1_555 1_555
C30 C27 1.534 1_555 1_555
C31 C30 1.523 1_555 1_555
H38 C31 0.980 1_555 1_555
H39 C31 0.979 1_555 1_555
H40 C31 0.980 1_555 1_555
C32 C30 1.540 1_555 1_555
H41 C32 0.979 1_555 1_555
H42 C32 0.981 1_555 1_555
H43 C32 0.980 1_555 1_555
C33 C30 1.526 1_555 1_555
H44 C33 0.980 1_555 1_555
H45 C33 0.981 1_555 1_555
H46 C33 0.979 1_555 1_555
C34 C29 1.531 1_555 1_555
C35 C34 1.536 1_555 1_555
H47 C35 0.981 1_555 1_555
H48 C35 0.980 1_555 1_555
H49 C35 0.979 1_555 1_555
C36 C34 1.531 1_555 1_555
H50 C36 0.980 1_555 1_555
H51 C36 0.981 1_555 1_555
H52 C36 0.981 1_555 1_555
C37 C34 1.531 1_555 1_555
H53 C37 0.979 1_555 1_555
H54 C37 0.981 1_555 1_555
H55 C37 0.979 1_555 1_555
C38 O3 1.309 1_555 1_555
C39 C9 1.450 1_555 1_555
C40 C39 1.408 1_555 1_555
H56 C40 0.950 1_555 1_555
C41 C40 1.364 1_555 1_555
C42 C41 1.411 1_555 1_555
H57 C42 0.950 1_555 1_555
C43 C38 1.432 1_555 1_555
C44 C41 1.534 1_555 1_555
C45 C44 1.530 1_555 1_555
H58 C45 0.981 1_555 1_555
H59 C45 0.981 1_555 1_555
H60 C45 0.980 1_555 1_555
C46 C44 1.532 1_555 1_555
H61 C46 0.980 1_555 1_555
H62 C46 0.980 1_555 1_555
H63 C46 0.979 1_555 1_555
C47 C44 1.533 1_555 1_555
H64 C47 0.980 1_555 1_555
H65 C47 0.981 1_555 1_555
H66 C47 0.981 1_555 1_555
C48 C43 1.533 1_555 1_555
C49 C48 1.538 1_555 1_555
H67 C49 0.981 1_555 1_555
H68 C49 0.978 1_555 1_555
H69 C49 0.980 1_555 1_555
C50 C48 1.534 1_555 1_555
H70 C50 0.979 1_555 1_555
H71 C50 0.981 1_555 1_555
H72 C50 0.980 1_555 1_555
C51 C48 1.539 1_555 1_555
H73 C51 0.980 1_555 1_555
H74 C51 0.981 1_555 1_555
H75 C51 0.980 1_555 1_555
C52 H76 0.991 1_555 1_555
H77 C52 0.991 1_555 1_555
C53 H78 0.981 1_555 1_555
H79 C53 0.980 1_555 1_555
H80 C53 0.981 1_555 1_555
O4 C52 1.410 1_555 1_555
C52A C52 1.479 1_555 1_555
H76A C52A 0.991 1_555 1_555
H77A C52A 0.991 1_555 1_555
C53A H78A 0.981 1_555 1_555
H79A C53A 0.980 1_555 1_555
H80A C53A 0.981 1_555 1_555
O4A C52A 1.410 1_555 1_555
C1 C2 1.523 1_555 1_555
C3 C4 1.517 1_555 1_555
C5 C6 1.518 1_555 1_555
C14 C15 1.383 1_555 1_555
C24 C25 1.422 1_555 1_555
C28 C29 1.381 1_555 1_555
C38 C39 1.417 1_555 1_555
C42 C43 1.383 1_555 1_555
C53 O4 1.371 1_555 1_555
C53A O4A 1.371 1_555 1_555
#END

data_CSD_CIF_EPINOH
_audit_creation_date 2011-07-11
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD EPINOH
_database_code_depnum_ccdc_archive 'CCDC 823311'
_chemical_formula_sum 'C78 H75 Cl1 Ge4'
_chemical_formula_moiety
;
C54 H45 Cl1 Ge4,3(C6 H6),C6 H12
;
_journal_coden_Cambridge 579
_journal_volume 30
_journal_year 2011
_journal_page_first 1046
_journal_name_full 'Organometallics '
loop_
_publ_author_name
"C.R.Samanamu"
"M.L.Amadoruge"
"C.H.Yoder"
"J.A.Golen"
"C.E.Moore"
"A.L.Rheingold"
"N.F.Materer"
"C.S.Weinert"
_chemical_name_systematic
;
2-Chloro-1,1,1,3,3,3-hexaphenyl-2-(triphenylgermyl)trigermane benzene 
cyclohexane solvate
;
_cell_volume   2983.598
_exptl_crystal_colour 'colorless'
_exptl_crystal_density_diffrn 1.49
_exptl_crystal_description 'block'
_diffrn_ambient_temperature 100
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.0487
_refine_ls_wR_factor_gt 0.0487
_symmetry_cell_setting hexagonal
_symmetry_space_group_name_H-M 'P 63'
_symmetry_Int_Tables_number 173
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 x-y,x,1/2+z
3 y,-x+y,1/2+z
4 -y,x-y,z
5 -x+y,-x,z
6 -x,-y,1/2+z
_cell_length_a 18.6792(14)
_cell_length_b 18.6792(14)
_cell_length_c 9.8740(7)
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_formula_units_Z 2
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
Cl 0.99
Ge 1.17
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Ge1 Ge 0.33330 0.66670 0.57815(8)
Ge2 Ge 0.23741(3) 0.51942(3) 0.52720(6)
Cl1 Cl 0.33330 0.66670 0.8025(2)
C1 C 0.1265(3) 0.4863(3) 0.5975(5)
C2 C 0.1156(3) 0.5042(3) 0.7293(5)
H1 H 0.16220 0.53660 0.78520
C3 C 0.0363(4) 0.4747(4) 0.7796(6)
H2 H 0.02850 0.48800 0.86930
C4 C -0.0311(4) 0.4262(4) 0.6989(7)
H3 H -0.08540 0.40520 0.73350
C5 C -0.0198(3) 0.4081(4) 0.5680(6)
H4 H -0.06640 0.37460 0.51260
C6 C 0.0585(3) 0.4382(3) 0.5175(7)
H5 H 0.06590 0.42580 0.42700
C7 C 0.2695(3) 0.4436(3) 0.6071(5)
C8 C 0.2166(4) 0.3847(3) 0.7033(6)
H6 H 0.16860 0.38550 0.73350
C9 C 0.2340(5) 0.3263(4) 0.7537(6)
H7 H 0.19770 0.28630 0.81690
C10 C 0.3055(4) 0.3260(4) 0.7113(7)
H8 H 0.31800 0.28620 0.74660
C11 C 0.3565(4) 0.3824(4) 0.6200(7)
H9 H 0.40480 0.38180 0.59190
C12 C 0.3399(3) 0.4416(3) 0.5662(6)
H10 H 0.37650 0.48050 0.50170
C13 C 0.2269(3) 0.5014(3) 0.3322(5)
C14 C 0.2219(3) 0.4305(4) 0.2737(5)
H11 H 0.22480 0.39050 0.32940
C15 C 0.2128(4) 0.4187(4) 0.1351(6)
H12 H 0.20850 0.37000 0.09700
C16 C 0.2098(3) 0.4754(4) 0.0520(5)
H13 H 0.20460 0.46650 -0.04310
C17 C 0.2145(3) 0.5468(4) 0.1071(6)
H14 H 0.21200 0.58630 0.04990
C18 C 0.2227(3) 0.5588(3) 0.2455(5)
H15 H 0.22560 0.60700 0.28290
C19 C 0.1583(8) 0.0532(7) 0.8998(10)
H16 H 0.13850 0.06780 0.97760
C20 C 0.1359(5) 0.0652(6) 0.7712(14)
H17 H 0.10080 0.08810 0.76110
C21 C 0.1648(8) 0.0437(6) 0.6574(9)
H18? H 0.14950 0.05200 0.56950
C22 C 0.2161(7) 0.0102(6) 0.6721(13)
H19 H 0.23590 -0.00440 0.59430
C23 C 0.2385(4) -0.0018(4) 0.8007(18)
H20 H 0.27360 -0.02470 0.81080
C24 C 0.2096(8) 0.0196(6) 0.9145(11)
H21 H 0.22490 0.01140 1.00240
C25 C 0.0661(3) 0.0094(3) 0.4985(6)
H22 H 0.04990 0.00630 0.40230
H23 H 0.12280 0.01820 0.50570
C26 C 0.0108(3) -0.0552(3) 0.5719(6)
H24 H 0.00880 -0.04060 0.66770
H25 H 0.01920 -0.10340 0.56660
Ge2C Ge 0.48058(3) 0.71799(3) 0.52720(6)
Ge2D Ge 0.28201(3) 0.76259(3) 0.52720(6)
C1C C 0.5137(3) 0.6402(3) 0.5975(5)
C1D C 0.3598(3) 0.8735(3) 0.5975(5)
C2C C 0.4958(3) 0.6114(3) 0.7293(5)
C2D C 0.3886(3) 0.8844(3) 0.7293(5)
H1C H 0.46340 0.62560 0.78520
H1D H 0.37440 0.83780 0.78520
C3C C 0.5253(4) 0.5616(4) 0.7796(6)
C3D C 0.4384(4) 0.9637(4) 0.7796(6)
H2C H 0.51200 0.54050 0.86930
H2D H 0.45950 0.97150 0.86930
C4C C 0.5738(4) 0.5427(4) 0.6989(7)
C4D C 0.4573(4) 1.0311(4) 0.6989(7)
H3C H 0.59480 0.50940 0.73350
H3D H 0.49060 1.08540 0.73350
C5C C 0.5919(3) 0.5721(4) 0.5680(6)
C5D C 0.4279(3) 1.0198(4) 0.5680(6)
H4C H 0.62540 0.55900 0.51260
H4D H 0.44100 1.06640 0.51260
C6C C 0.5618(3) 0.6203(3) 0.5175(7)
C6D C 0.3797(3) 0.9415(3) 0.5175(7)
H5C H 0.57420 0.64010 0.42700
H5D H 0.35990 0.93410 0.42700
C7C C 0.5564(3) 0.8259(3) 0.6071(5)
C7D C 0.1741(3) 0.7305(3) 0.6071(5)
C8C C 0.6153(4) 0.8319(3) 0.7033(6)
C8D C 0.1681(4) 0.7834(3) 0.7033(6)
H6C H 0.61450 0.78310 0.73350
H6D H 0.21690 0.83140 0.73350
C9C C 0.6737(5) 0.9077(4) 0.7537(6)
C9D C 0.0923(5) 0.7660(4) 0.7537(6)
H7C H 0.71370 0.91140 0.81690
H7D H 0.08860 0.80230 0.81690
C10C C 0.6740(4) 0.9795(4) 0.7113(7)
C10D C 0.0205(4) 0.6945(4) 0.7113(7)
H8C H 0.71380 1.03180 0.74660
H8D H -0.03180 0.68200 0.74660
C11C C 0.6176(4) 0.9741(4) 0.6200(7)
C11D C 0.0259(4) 0.6435(4) 0.6200(7)
H9C H 0.61820 1.02300 0.59190
H9D H -0.02300 0.59520 0.59190
C12C C 0.5584(3) 0.8983(3) 0.5662(6)
C12D C 0.1017(3) 0.6601(3) 0.5662(6)
H10C H 0.51950 0.89600 0.50170
H10D H 0.10400 0.62350 0.50170
C13C C 0.4986(3) 0.7255(3) 0.3322(5)
C13D C 0.2745(3) 0.7731(3) 0.3322(5)
C14C C 0.5695(3) 0.7914(4) 0.2737(5)
C14D C 0.2086(3) 0.7781(4) 0.2737(5)
H11C H 0.60950 0.83430 0.32940
H11D H 0.16570 0.77520 0.32940
C15C C 0.5813(4) 0.7941(4) 0.1351(6)
C15D C 0.2059(4) 0.7872(4) 0.1351(6)
H12C H 0.63000 0.83850 0.09700
H12D H 0.16150 0.79150 0.09700
C16C C 0.5246(3) 0.7344(4) 0.0520(5)
C16D C 0.2656(3) 0.7902(4) 0.0520(5)
H13C H 0.53350 0.73810 -0.04310
H13D H 0.26190 0.79540 -0.04310
C17C C 0.4532(3) 0.6677(4) 0.1071(6)
C17D C 0.3323(3) 0.7855(4) 0.1071(6)
H14C H 0.41370 0.62570 0.04990
H14D H 0.37430 0.78800 0.04990
C18C C 0.4412(3) 0.6639(3) 0.2455(5)
C18D C 0.3361(3) 0.7773(3) 0.2455(5)
H15C H 0.39300 0.61860 0.28290
H15D H 0.38140 0.77440 0.28290
C25D C -0.0567(3) -0.0661(3) 0.4985(6)
C25C C -0.0094(3) 0.0567(3) 0.4985(6)
H22D H -0.04360 -0.04990 0.40230
H22C H -0.00630 0.04360 0.40230
H23D H -0.10460 -0.12280 0.50570
H23C H -0.01820 0.10460 0.50570
C26D C -0.0660(3) -0.0108(3) 0.5719(6)
C26C C 0.0552(3) 0.0660(3) 0.5719(6)
H24C H 0.04060 0.04940 0.66770
H24D H -0.04940 -0.00880 0.66770
H25C H 0.10340 0.12260 0.56660
H25D H -0.12260 -0.01920 0.56660
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Ge1 Ge2 2.470 1_555 1_555
Ge2 C1 1.968 1_555 1_555
Cl1 Ge1 2.215 1_555 1_555
C1 C2 1.384 1_555 1_555
C2 H1 0.950 1_555 1_555
C3 C2 1.389 1_555 1_555
H2 C3 0.951 1_555 1_555
C4 C3 1.378 1_555 1_555
H3 C4 0.949 1_555 1_555
C5 C4 1.379 1_555 1_555
H4 C5 0.951 1_555 1_555
C6 C1 1.380 1_555 1_555
H5 C6 0.950 1_555 1_555
C7 Ge2 1.959 1_555 1_555
C8 C7 1.415 1_555 1_555
H6 C8 0.952 1_555 1_555
C9 C8 1.378 1_555 1_555
H7 C9 0.949 1_555 1_555
C10 C9 1.402 1_555 1_555
H8 C10 0.950 1_555 1_555
C11 C10 1.351 1_555 1_555
H9 C11 0.949 1_555 1_555
C12 C7 1.394 1_555 1_555
H10 C12 0.951 1_555 1_555
C13 Ge2 1.948 1_555 1_555
C14 C13 1.404 1_555 1_555
H11 C14 0.951 1_555 1_555
C15 C14 1.383 1_555 1_555
H12 C15 0.950 1_555 1_555
C16 C15 1.363 1_555 1_555
H13 C16 0.950 1_555 1_555
C17 C16 1.402 1_555 1_555
H14 C17 0.949 1_555 1_555
C18 C13 1.405 1_555 1_555
H15 C18 0.949 1_555 1_555
C19 H16 0.950 1_555 1_555
C20 C19 1.390 1_555 1_555
H17 C20 0.950 1_555 1_555
C21 C20 1.390 1_555 1_555
C22 C21 1.389 1_555 1_555
H19 C22 0.950 1_555 1_555
C23 C22 1.390 1_555 1_555
H20 C23 0.950 1_555 1_555
C24 C19 1.391 1_555 1_555
H21 C24 0.950 1_555 1_555
C25 H22 0.990 1_555 1_555
H23 C25 0.990 1_555 1_555
C26 C25 1.342 1_555 1_555
H24 C26 0.990 1_555 1_555
H25 C26 0.990 1_555 1_555
Ge2C Ge1 2.471 1_555 1_555
Ge2D Ge1 2.469 1_555 1_555
C1C Ge2C 1.968 1_555 1_555
C1D Ge2D 1.968 1_555 1_555
C2C C1C 1.384 1_555 1_555
C2D C1D 1.384 1_555 1_555
H1C C2C 0.950 1_555 1_555
H1D C2D 0.950 1_555 1_555
C3C C2C 1.389 1_555 1_555
C3D C2D 1.389 1_555 1_555
H2C C3C 0.951 1_555 1_555
H2D C3D 0.951 1_555 1_555
C4C C3C 1.378 1_555 1_555
C4D C3D 1.378 1_555 1_555
H3C C4C 0.949 1_555 1_555
H3D C4D 0.949 1_555 1_555
C5C C4C 1.379 1_555 1_555
C5D C4D 1.379 1_555 1_555
H4C C5C 0.951 1_555 1_555
H4D C5D 0.951 1_555 1_555
C6C C1C 1.380 1_555 1_555
C6D C1D 1.380 1_555 1_555
H5C C6C 0.950 1_555 1_555
H5D C6D 0.950 1_555 1_555
C7C Ge2C 1.959 1_555 1_555
C7D Ge2D 1.959 1_555 1_555
C8C C7C 1.415 1_555 1_555
C8D C7D 1.415 1_555 1_555
H6C C8C 0.952 1_555 1_555
H6D C8D 0.952 1_555 1_555
C9C C8C 1.378 1_555 1_555
C9D C8D 1.378 1_555 1_555
H7C C9C 0.949 1_555 1_555
H7D C9D 0.949 1_555 1_555
C10C C9C 1.402 1_555 1_555
C10D C9D 1.402 1_555 1_555
H8C C10C 0.950 1_555 1_555
H8D C10D 0.950 1_555 1_555
C11C C10C 1.351 1_555 1_555
C11D C10D 1.351 1_555 1_555
H9C C11C 0.949 1_555 1_555
H9D C11D 0.949 1_555 1_555
C12C C7C 1.394 1_555 1_555
C12D C7D 1.394 1_555 1_555
H10C C12C 0.951 1_555 1_555
H10D C12D 0.951 1_555 1_555
C13C Ge2C 1.948 1_555 1_555
C13D Ge2D 1.948 1_555 1_555
C14C C13C 1.404 1_555 1_555
C14D C13D 1.404 1_555 1_555
H11C C14C 0.951 1_555 1_555
H11D C14D 0.951 1_555 1_555
C15C C14C 1.383 1_555 1_555
C15D C14D 1.383 1_555 1_555
H12C C15C 0.950 1_555 1_555
H12D C15D 0.950 1_555 1_555
C16C C15C 1.363 1_555 1_555
C16D C15D 1.363 1_555 1_555
H13C C16C 0.950 1_555 1_555
H13D C16D 0.950 1_555 1_555
C17C C16C 1.402 1_555 1_555
C17D C16D 1.402 1_555 1_555
H14C C17C 0.949 1_555 1_555
H14D C17D 0.949 1_555 1_555
C18C C13C 1.405 1_555 1_555
C18D C13D 1.405 1_555 1_555
H15C C18C 0.949 1_555 1_555
H15D C18D 0.949 1_555 1_555
C25D C26 1.378 1_555 1_555
C25C H22C 0.990 1_555 1_555
H22D C25D 0.990 1_555 1_555
H23D C25D 0.990 1_555 1_555
H23C C25C 0.990 1_555 1_555
C26D C25D 1.342 1_555 1_555
C26C C25 1.378 1_555 1_555
H24C C26C 0.990 1_555 1_555
H24D C26D 0.990 1_555 1_555
H25C C26C 0.990 1_555 1_555
H25D C26D 0.990 1_555 1_555
C5 C6 1.372 1_555 1_555
C11 C12 1.394 1_555 1_555
C17 C18 1.381 1_555 1_555
C23 C24 1.389 1_555 1_555
C5C C6C 1.372 1_555 1_555
C5D C6D 1.372 1_555 1_555
C11C C12C 1.394 1_555 1_555
C11D C12D 1.394 1_555 1_555
C17C C18C 1.381 1_555 1_555
C17D C18D 1.381 1_555 1_555
C25C C26D 1.378 1_555 1_555
C25C C26C 1.342 1_555 1_555
#END

data_CSD_CIF_EVUKOV
_audit_creation_date 2004-08-12
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD EVUKOV
_database_code_depnum_ccdc_archive 'CCDC 206126'
_chemical_formula_sum 'C44 H56 Cl2 N4 Ni4 O15'
_chemical_formula_moiety
;
C40 H40 Cl2 N4 Ni4 O11,4(C1 H4 O1)
;
_journal_coden_Cambridge 1003
_journal_volume 34
_journal_year 2004
_journal_page_first 57
_journal_name_full 'J.Chem.Cryst. '
loop_
_publ_author_name
"Xiao-Bing Wan"
"Chuan-Ming Jin"
"Zheng-Wei Shi"
"Guo-Yuan Lu"
_chemical_name_systematic
;
(μ₄-Hydroxo)-(μ₄-1⁵,9⁵-dichloro-5⁵,13⁵-dimethyl-3,7,11,15-tetra-
aza-1,5,9,13(1,3)-tetrabenzenacyclohexadecaphane-2,7,10,15-tetraene-1²,5²,
9²,13²-tetraolato)-bis(μ₂-acetato)-(μ₂-methoxo)-(μ₂-methanol)-tet
ra-nickel(ii) methanol solvate
;
_cell_volume   4834.060
_exptl_crystal_colour 'green'
_exptl_crystal_density_diffrn 1.628
_exptl_crystal_description 'needle'
_diffrn_ambient_temperature 293
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.0477
_refine_ls_wR_factor_gt 0.0477
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'C 2/c'
_symmetry_Int_Tables_number 15
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2+x,1/2+y,z
3 x,-y,1/2+z
4 1/2+x,1/2-y,1/2+z
5 -x,-y,-z
6 -1/2-x,-1/2-y,-z
7 -x,y,-1/2-z
8 -1/2-x,-1/2+y,-1/2-z
_cell_length_a 21.5053(18)
_cell_length_b 8.8782(7)
_cell_length_c 25.374(2)
_cell_angle_alpha 90
_cell_angle_beta 93.783(1)
_cell_angle_gamma 90
_cell_formula_units_Z 4
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
Cl 0.99
N 0.68
Ni 1.10
O 0.68
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Ni1 Ni 0.014677(16) 0.46618(4) 0.172377(14)
Ni2 Ni 0.093582(16) 0.46573(4) 0.263419(14)
Cl1 Cl -0.20738(4) 0.91613(10) 0.00902(3)
O1 O 0.00000 0.3970(3) 0.25000
O2 O -0.07043(10) 0.5525(2) 0.16876(8)
O3 O 0.10749(9) 0.4024(2) 0.18614(7)
C1 C 0.13851(14) 0.5323(3) 0.10884(12)
N1 N 0.02415(11) 0.5352(3) 0.09967(9)
C2 C 0.20683(14) 0.5298(3) 0.18806(12)
O4 O 0.1037(1) 0.2559(3) 0.29689(8)
O5 O 0.04621(9) 0.6477(2) 0.22284(7)
O6 O -0.02314(10) 0.2586(3) 0.15053(8)
N2 N 0.17973(12) 0.5336(3) 0.27997(10)
C3 C 0.14997(13) 0.4870(3) 0.16163(11)
C4 C -0.16510(13) 0.6687(3) 0.13823(11)
C5 C 0.08126(14) 0.4810(4) 0.07690(12)
H1 H 0.08250 0.51830 0.04100
H2 H 0.08070 0.37180 0.07550
C6 C 0.22393(14) 0.4764(4) 0.24325(12)
H3 H 0.22390 0.36710 0.24400
H4 H 0.26560 0.51070 0.25420
C7 C 0.18037(14) 0.6263(4) 0.08598(12)
H5 H 0.17170 0.65670 0.05120
C8 C 0.24701(14) 0.6245(4) 0.16352(12)
H6 H 0.28390 0.65410 0.18190
C9 C 0.23422(14) 0.6768(4) 0.11249(13)
C10 C -0.19657(14) 0.7577(3) 0.10016(12)
H7 H -0.23710 0.78890 0.10500
C11 C -0.01480(13) 0.6089(3) 0.07029(11)
H8 H -0.00330 0.63110 0.03640
C12 C -0.10236(13) 0.6254(3) 0.13209(10)
C13 C 0.20089(13) 0.6145(4) 0.31875(11)
H9 H 0.24280 0.64110 0.31960
C14 C -0.10923(14) 0.7497(3) 0.04674(11)
H10 H -0.09150 0.77420 0.01540
C15 C -0.07579(13) 0.6628(3) 0.08393(11)
C16 C -0.16810(15) 0.8005(3) 0.05521(11)
O7 O 0.14274(16) 0.0993(4) 0.17700(16)
C17 C 0.06952(14) 0.1971(3) 0.32956(12)
C18 C 0.0731(2) 0.7861(4) 0.20740(17)
H11 H 0.08290 0.84690 0.23810
H12 H 0.04390 0.83880 0.18370
H13 H 0.11040 0.76590 0.18990
C19 C 0.0840(2) 0.0384(4) 0.34505(19)
H14 H 0.11960 0.00450 0.32750
H15 H 0.04890 -0.02450 0.33510
H16 H 0.09290 0.03300 0.38260
C20 C 0.27831(18) 0.7830(5) 0.08695(16)
H17 H 0.31270 0.80640 0.11160
H18 H 0.25660 0.87410 0.07680
H19 H 0.29350 0.73600 0.05630
C21 C -0.0161(2) 0.2207(6) 0.04054(14)
H20 H -0.00040 0.28960 0.01540
H21 H 0.01600 0.15060 0.05190
H22 H -0.02900 0.27580 0.07050
C22 C 0.1284(3) 0.0655(6) 0.1245(2)
H23 H 0.09770 0.13520 0.11000
H24 H 0.11210 -0.03510 0.12160
H25 H 0.16530 0.07270 0.10540
O8 O -0.0619(3) 0.1502(10) 0.0194(3)
H26 H 0.124(3) 0.191(6) 0.187(2)
H27 H -0.049(3) 0.153(7) -0.023(3)
Ni1F Ni -0.014677(16) 0.46618(4) 0.327623(14)
O2F O 0.07043(10) 0.5525(2) 0.33124(8)
Ni2F Ni -0.093582(16) 0.46573(4) 0.236581(14)
O6F O 0.02314(10) 0.2586(3) 0.34947(8)
O3F O -0.10749(9) 0.4024(2) 0.31386(7)
O4F O -0.1037(1) 0.2559(3) 0.20311(8)
C17F C -0.06952(14) 0.1971(3) 0.17044(12)
C4F C 0.16510(13) 0.6687(3) 0.36177(11)
C10F C 0.19657(14) 0.7577(3) 0.39984(12)
H7F H 0.23710 0.78890 0.39500
C16F C 0.16810(15) 0.8005(3) 0.44479(11)
Cl1F Cl 0.20738(4) 0.91613(10) 0.49098(3)
C14F C 0.10923(14) 0.7497(3) 0.45326(11)
H10F H 0.09150 0.77420 0.48460
C15F C 0.07579(13) 0.6628(3) 0.41607(11)
C11F C 0.01480(13) 0.6089(3) 0.42971(11)
N1F N -0.02415(11) 0.5352(3) 0.40033(9)
O5F O -0.04621(9) 0.6477(2) 0.27716(7)
N2F N -0.17973(12) 0.5336(3) 0.22003(10)
C6F C -0.22393(14) 0.4764(4) 0.25675(12)
C2F C -0.20683(14) 0.5298(3) 0.31194(12)
C3F C -0.14997(13) 0.4870(3) 0.33837(11)
C1F C -0.13851(14) 0.5323(3) 0.39116(12)
C5F C -0.08126(14) 0.4810(4) 0.42310(12)
H1F H -0.08250 0.51830 0.45900
H2F H -0.08070 0.37180 0.42450
C7F C -0.18037(14) 0.6263(4) 0.41402(12)
H5F H -0.17170 0.65670 0.44880
C9F C -0.23422(14) 0.6768(4) 0.38751(13)
C8F C -0.24701(14) 0.6245(4) 0.33648(12)
H6F H -0.28390 0.65410 0.31810
C20F C -0.27831(18) 0.7830(5) 0.41305(16)
H17F H -0.31270 0.80640 0.38840
H18F H -0.25660 0.87410 0.42320
H19F H -0.29350 0.73600 0.44370
H3F H -0.22390 0.36710 0.25600
H4F H -0.26560 0.51070 0.24580
C13F C -0.20089(13) 0.6145(4) 0.18125(11)
H9F H -0.24280 0.64110 0.18040
C18F C -0.0731(2) 0.7861(4) 0.29260(17)
H11F H -0.08290 0.84690 0.26190
H12F H -0.04390 0.83880 0.31630
H13F H -0.11040 0.76590 0.31010
H8F H 0.00330 0.63110 0.46360
C12F C 0.10236(13) 0.6254(3) 0.36791(10)
C19F C -0.0840(2) 0.0384(4) 0.15495(19)
H14F H -0.11960 0.00450 0.17250
H15F H -0.04890 -0.02450 0.16490
H16F H -0.09290 0.03300 0.11740
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Ni1 O1 2.107 1_555 1_555
Ni2 O1 2.109 1_555 1_555
Cl1 C16 1.735 1_555 1_555
O1 Ni1F 2.107 1_555 1_555
O2 Ni1 1.981 1_555 1_555
O3 Ni1 2.082 1_555 1_555
C1 C3 1.405 1_555 1_555
N1 Ni1 1.967 1_555 1_555
C2 C3 1.408 1_555 1_555
O4 Ni2 2.053 1_555 1_555
O5 Ni1 2.141 1_555 1_555
O6 Ni1 2.075 1_555 1_555
N2 Ni2 1.967 1_555 1_555
C3 O3 1.364 1_555 1_555
C4 C10 1.389 1_555 1_555
C5 C1 1.499 1_555 1_555
H1 C5 0.971 1_555 1_555
H2 C5 0.970 1_555 1_555
C6 C2 1.501 1_555 1_555
H3 C6 0.971 1_555 1_555
H4 C6 0.970 1_555 1_555
C7 C1 1.383 1_555 1_555
H5 C7 0.930 1_555 1_555
C8 C2 1.383 1_555 1_555
H6 C8 0.931 1_555 1_555
C9 C7 1.375 1_555 1_555
C10 H7 0.930 1_555 1_555
C11 N1 1.266 1_555 1_555
H8 C11 0.931 1_555 1_555
C12 O2 1.293 1_555 1_555
C13 N2 1.278 1_555 1_555
H9 C13 0.931 1_555 1_555
C14 H10 0.930 1_555 1_555
C15 C11 1.459 1_555 1_555
C16 C10 1.383 1_555 1_555
O7 C22 1.380 1_555 1_555
C17 O4 1.257 1_555 1_555
C18 O5 1.424 1_555 1_555
H11 C18 0.960 1_555 1_555
H12 C18 0.962 1_555 1_555
H13 C18 0.959 1_555 1_555
C19 C17 1.490 1_555 1_555
H14 C19 0.959 1_555 1_555
H15 C19 0.959 1_555 1_555
H16 C19 0.961 1_555 1_555
C20 C9 1.513 1_555 1_555
H17 C20 0.959 1_555 1_555
H18 C20 0.961 1_555 1_555
H19 C20 0.959 1_555 1_555
C21 H20 0.961 1_555 1_555
H21 C21 0.960 1_555 1_555
H22 C21 0.960 1_555 1_555
C22 H23 0.960 1_555 1_555
H24 C22 0.961 1_555 1_555
H25 C22 0.959 1_555 1_555
O8 C21 1.257 1_555 1_555
H26 O7 0.950 1_555 1_555
H27 O8 1.129 1_555 1_555
Ni1F O2F 1.981 1_555 1_555
O2F Ni2 1.979 1_555 1_555
Ni2F O1 2.109 1_555 1_555
O6F C17 1.271 1_555 1_555
O3F Ni1F 2.082 1_555 1_555
O4F Ni2F 2.053 1_555 1_555
C17F O6 1.271 1_555 1_555
C4F C13 1.458 1_555 1_555
C10F C4F 1.389 1_555 1_555
H7F C10F 0.930 1_555 1_555
C16F C10F 1.383 1_555 1_555
Cl1F C16F 1.735 1_555 1_555
C14F C16F 1.374 1_555 1_555
H10F C14F 0.930 1_555 1_555
C15F C14F 1.383 1_555 1_555
C11F C15F 1.459 1_555 1_555
N1F Ni1F 1.967 1_555 1_555
O5F Ni1F 2.141 1_555 1_555
N2F Ni2F 1.967 1_555 1_555
C6F N2F 1.465 1_555 1_555
C2F C6F 1.501 1_555 1_555
C3F O3F 1.364 1_555 1_555
C1F C3F 1.405 1_555 1_555
C5F N1F 1.472 1_555 1_555
H1F C5F 0.971 1_555 1_555
H2F C5F 0.970 1_555 1_555
C7F C1F 1.383 1_555 1_555
H5F C7F 0.930 1_555 1_555
C9F C7F 1.375 1_555 1_555
C8F C2F 1.383 1_555 1_555
H6F C8F 0.931 1_555 1_555
C20F C9F 1.513 1_555 1_555
H17F C20F 0.959 1_555 1_555
H18F C20F 0.961 1_555 1_555
H19F C20F 0.959 1_555 1_555
H3F C6F 0.971 1_555 1_555
H4F C6F 0.970 1_555 1_555
C13F C4 1.458 1_555 1_555
H9F C13F 0.931 1_555 1_555
C18F O5F 1.424 1_555 1_555
H11F C18F 0.960 1_555 1_555
H12F C18F 0.962 1_555 1_555
H13F C18F 0.959 1_555 1_555
H8F C11F 0.931 1_555 1_555
C12F O2F 1.293 1_555 1_555
C19F C17F 1.490 1_555 1_555
H14F C19F 0.959 1_555 1_555
H15F C19F 0.959 1_555 1_555
H16F C19F 0.961 1_555 1_555
Ni2 O5 2.138 1_555 1_555
Ni2 O3 2.080 1_555 1_555
O2 Ni2F 1.979 1_555 1_555
N1 C5 1.472 1_555 1_555
N2 C6 1.465 1_555 1_555
C4 C12 1.421 1_555 1_555
C8 C9 1.386 1_555 1_555
C12 C15 1.422 1_555 1_555
C14 C16 1.374 1_555 1_555
C14 C15 1.383 1_555 1_555
Ni1F O6F 2.075 1_555 1_555
Ni2F O3F 2.080 1_555 1_555
Ni2F O5F 2.138 1_555 1_555
O4F C17F 1.257 1_555 1_555
C4F C12F 1.421 1_555 1_555
C15F C12F 1.422 1_555 1_555
C11F N1F 1.266 1_555 1_555
N2F C13F 1.278 1_555 1_555
C2F C3F 1.408 1_555 1_555
C1F C5F 1.499 1_555 1_555
C9F C8F 1.386 1_555 1_555
#END

data_CSD_CIF_EXAPUO
_audit_creation_date 2004-09-21
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD EXAPUO
_database_code_depnum_ccdc_archive 'CCDC 226922'
_chemical_formula_sum 'C36 H40 O2 Ru1 S1'
_chemical_formula_moiety
;
C36 H40 O2 Ru1 S1
;
_journal_coden_Cambridge 179
_journal_volume 43
_journal_year 2004
_journal_page_first 2290
_journal_name_full 'Angew.Chem.,Int.Ed. '
loop_
_publ_author_name
"Y.Ohki"
"H.Sadohara"
"Y.Takikawa"
"K.Tatsumi"
_chemical_name_systematic
;
Dicarbonyl-(η⁵-pentamethyl-cyclopentadienyl)-(2,6-dimesitylphenylthiolato)-
ruthenium(ii)
;
_cell_volume  12466.425
_exptl_crystal_colour 'orange'
_exptl_crystal_density_diffrn 1.356
_exptl_special_details
;
There are bond labelling discrepancies in the cif

;
_exptl_crystal_description 'block'
_exptl_crystal_preparation 'hexane'
_diffrn_ambient_temperature 173.2
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.0286
_refine_ls_wR_factor_gt 0.0286
_symmetry_cell_setting orthorhombic
_symmetry_space_group_name_H-M 'F d d 2'
_symmetry_Int_Tables_number 43
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 x,1/2+y,1/2+z
3 1/2+x,y,1/2+z
4 1/2+x,1/2+y,z
5 -x,1/4+y,1/4+z
6 -x,3/4+y,3/4+z
7 1/2-x,1/4+y,3/4+z
8 1/2-x,3/4+y,1/4+z
9 1/4+x,-y,1/4+z
10 1/4+x,1/2-y,3/4+z
11 3/4+x,-y,3/4+z
12 3/4+x,1/2-y,1/4+z
13 1/4-x,3/4-y,1/2+z
14 1/4-x,1/4-y,z
15 3/4-x,3/4-y,z
16 3/4-x,1/4-y,1/2+z
_cell_length_a 20.097(2)
_cell_length_b 60.207(5)
_cell_length_c 10.3030(5)
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 16
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
O 0.68
Ru 1.40
S 1.02
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Ru1 Ru 0.218742(8) 0.063926(3) 0.48070
S1 S 0.32265(3) 0.075990(9) 0.57784(6)
O1 O 0.1365(1) 0.08726(4) 0.6822(2)
O2 O 0.2115(1) 0.01865(4) 0.6054(3)
C1 C 0.1701(1) 0.07801(4) 0.6126(3)
C2 C 0.2165(1) 0.03597(4) 0.5643(3)
C3 C 0.2251(1) 0.08797(4) 0.3177(2)
C4 C 0.1573(1) 0.08061(4) 0.3281(3)
C5 C 0.1565(1) 0.05708(4) 0.3059(2)
C6 C 0.2236(1) 0.05039(4) 0.2748(2)
C7 C 0.2649(1) 0.06938(4) 0.2797(2)
C8 C 0.2498(2) 0.11133(4) 0.3296(3)
C9 C 0.0975(1) 0.09504(5) 0.3525(3)
C10 C 0.0965(1) 0.04249(5) 0.2950(3)
C11 C 0.2437(2) 0.02738(4) 0.2365(3)
C12 C 0.3369(1) 0.07045(5) 0.2465(3)
C13 C 0.3560(1) 0.05573(4) 0.6852(2)
C14 C 0.4015(1) 0.03955(4) 0.6387(3)
C15 C 0.4243(1) 0.02332(4) 0.7254(3)
C16 C 0.4048(1) 0.02293(4) 0.8545(3)
C17 C 0.3632(1) 0.03950(4) 0.9014(3)
C18 C 0.3391(1) 0.05602(4) 0.8180(3)
C19 C 0.4299(1) 0.03970(4) 0.5052(3)
C20 C 0.4746(1) 0.05637(4) 0.4678(3)
C21 C 0.5040(1) 0.05546(5) 0.3464(3)
C22 C 0.4904(1) 0.03852(5) 0.2585(3)
C23 C 0.4469(1) 0.02201(4) 0.2976(3)
C24 C 0.4173(1) 0.02200(4) 0.4187(3)
C25 C 0.4916(1) 0.07558(5) 0.5557(3)
C26 C 0.5216(2) 0.03808(7) 0.1256(4)
C27 C 0.3727(2) 0.00279(4) 0.4554(3)
C28 C 0.2996(1) 0.07462(4) 0.8765(2)
C29 C 0.2335(1) 0.07171(5) 0.9158(3)
C30 C 0.1983(1) 0.08955(5) 0.9654(3)
C31 C 0.2262(1) 0.11040(4) 0.9762(4)
C32 C 0.2931(1) 0.11288(5) 0.9437(3)
C33 C 0.3300(1) 0.09539(4) 0.8950(3)
C34 C 0.1980(1) 0.04982(5) 0.9022(3)
C35 C 0.1853(2) 0.13005(6) 1.0186(4)
C36 C 0.4026(1) 0.09874(5) 0.8637(3)
H1 H 0.26250 0.11710 0.24770
H2 H 0.28770 0.11180 0.38670
H3 H 0.21590 0.12060 0.36590
H4 H 0.07990 0.10050 0.27300
H5 H 0.11010 0.10760 0.40520
H6 H 0.06400 0.08700 0.39740
H7 H 0.07650 0.04450 0.21110
H8 H 0.06520 0.04620 0.35970
H9 H 0.10920 0.02730 0.30350
H10 H 0.21660 0.01680 0.28270
H11 H 0.23800 0.02540 0.14690
H12 H 0.28900 0.02490 0.25990
H13 H 0.35510 0.05600 0.24830
H14 H 0.34200 0.07670 0.16210
H15 H 0.35910 0.07960 0.30790
H16 H 0.45430 0.01210 0.69450
H17 H 0.42000 0.01130 0.91060
H18 H 0.34970 0.03960 0.99060
H19 H 0.53510 0.06680 0.32250
H20 H 0.43520 0.01020 0.23800
H21 H 0.45550 0.08620 0.55340
H22 H 0.49690 0.07040 0.64130
H23 H 0.53070 0.08270 0.52640
H24 H 0.54650 0.05140 0.11200
H25 H 0.55050 0.02570 0.11740
H26 H 0.48770 0.03720 0.06100
H27 H 0.35560 -0.00390 0.38090
H28 H 0.39840 -0.00780 0.50410
H29 H 0.33780 0.00820 0.50920
H30 H 0.15270 0.08750 0.99300
H31 H 0.31470 0.12700 0.95430
H32 H 0.21370 0.03970 0.96690
H33 H 0.20630 0.04360 0.81870
H34 H 0.15150 0.05190 0.91310
H35 H 0.15530 0.13430 0.95120
H36 H 0.15930 0.12620 1.09380
H37 H 0.21310 0.14220 1.03980
H38 H 0.41870 0.11190 0.90550
H39 H 0.42810 0.08640 0.89520
H40 H 0.40930 0.10010 0.77290
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Ru1 S1 2.427 1_555 1_555
S1 C13 1.778 1_555 1_555
O1 C1 1.132 1_555 1_555
O2 C2 1.130 1_555 1_555
C1 Ru1 1.877 1_555 1_555
C2 Ru1 1.891 1_555 1_555
C3 Ru1 2.221 1_555 1_555
C4 Ru1 2.237 1_555 1_555
C5 Ru1 2.231 1_555 1_555
C6 Ru1 2.275 1_555 1_555
C7 Ru1 2.293 1_555 1_555
C8 C3 1.496 1_555 1_555
C9 C4 1.504 1_555 1_555
C10 C5 1.496 1_555 1_555
C11 C6 1.496 1_555 1_555
C12 C7 1.488 1_555 1_555
C13 C14 1.419 1_555 1_555
C14 C15 1.401 1_555 1_555
C15 C16 1.387 1_555 1_555
C16 C17 1.388 1_555 1_555
C17 C18 1.401 1_555 1_555
C18 C13 1.410 1_555 1_555
C19 C14 1.489 1_555 1_555
C20 C19 1.401 1_555 1_555
C21 C20 1.384 1_555 1_555
C22 C21 1.391 1_555 1_555
C23 C22 1.384 1_555 1_555
C24 C19 1.412 1_555 1_555
C25 C20 1.508 1_555 1_555
C26 C22 1.506 1_555 1_555
C27 C24 1.511 1_555 1_555
C28 C18 1.499 1_555 1_555
C29 C28 1.400 1_555 1_555
C30 C29 1.384 1_555 1_555
C31 C30 1.379 1_555 1_555
C32 C31 1.394 1_555 1_555
C33 C28 1.405 1_555 1_555
C34 C29 1.505 1_555 1_555
C35 C31 1.505 1_555 1_555
C36 C33 1.508 1_555 1_555
H1 C8 0.948 1_555 1_555
H2 C8 0.963 1_555 1_555
H3 C8 0.957 1_555 1_555
H4 C9 0.951 1_555 1_555
H5 C9 0.965 1_555 1_555
H6 C9 0.950 1_555 1_555
H7 C10 0.961 1_555 1_555
H8 C10 0.943 1_555 1_555
H9 C10 0.954 1_555 1_555
H10 C11 0.964 1_555 1_555
H11 C11 0.938 1_555 1_555
H12 C11 0.954 1_555 1_555
H13 C12 0.944 1_555 1_555
H14 C12 0.953 1_555 1_555
H15 C12 0.950 1_555 1_555
H16 C15 0.960 1_555 1_555
H17 C16 0.958 1_555 1_555
H18 C17 0.958 1_555 1_555
H19 C21 0.958 1_555 1_555
H20 C23 0.968 1_555 1_555
H21 C25 0.967 1_555 1_555
H22 C25 0.941 1_555 1_555
H23 C25 0.945 1_555 1_555
H24 C26 0.956 1_555 1_555
H25 C26 0.949 1_555 1_555
H26 C26 0.954 1_555 1_555
H27 C27 0.932 1_555 1_555
H28 C27 0.962 1_555 1_555
H29 C27 0.951 1_555 1_555
H30 C30 0.967 1_555 1_555
H31 C32 0.961 1_555 1_555
H32 C34 0.957 1_555 1_555
H33 C34 0.953 1_555 1_555
H34 C34 0.950 1_555 1_555
H35 C35 0.955 1_555 1_555
H36 C35 0.963 1_555 1_555
H37 C35 0.946 1_555 1_555
H38 C36 0.958 1_555 1_555
H39 C36 0.959 1_555 1_555
H40 C36 0.949 1_555 1_555
C3 C4 1.437 1_555 1_555
C3 C7 1.430 1_555 1_555
C4 C5 1.435 1_555 1_555
C5 C6 1.443 1_555 1_555
C6 C7 1.414 1_555 1_555
C23 C24 1.382 1_555 1_555
C32 C33 1.382 1_555 1_555
#END

data_CSD_CIF_EYIBET
_audit_creation_date 2004-10-07
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD EYIBET
_database_code_depnum_ccdc_archive 'CCDC 223693'
_chemical_formula_sum 'C10 H22 I2 O5 Yb1'
_chemical_formula_moiety
;
C10 H22 I2 O5 Yb1
;
_journal_coden_Cambridge 36
_journal_volume 689
_journal_year 2004
_journal_page_first 1723
_journal_name_full 'J.Organomet.Chem. '
loop_
_publ_author_name
"M.Vestergren"
"B.Gustafsson"
"A.Johansson"
"M.Hakansson"
_chemical_name_systematic
;
trans-(Di-iodo-(tetraglyme)-ytterbium(ii))
;
_cell_volume    866.971
_exptl_crystal_colour 'yellow'
_exptl_crystal_density_diffrn 2.487
_exptl_special_details
;
moderately air-sensitive

;
_exptl_crystal_description 'needle'
_diffrn_ambient_temperature 153
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.0357
_refine_ls_wR_factor_gt 0.0357
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 21'
_symmetry_Int_Tables_number 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,1/2+y,-z
_cell_length_a 7.7492(15)
_cell_length_b 10.413(2)
_cell_length_c 10.9187(14)
_cell_angle_alpha 90
_cell_angle_beta 100.259(12)
_cell_angle_gamma 90
_cell_formula_units_Z 2
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
I 1.40
O 0.68
Yb 1.94
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Yb1 Yb -0.73758(7) -0.41579(11) -0.73114(5)
I1 I -0.66208(11) -0.4153(4) -1.00321(8)
I2 I -0.82498(13) -0.4140(5) -0.46696(9)
O1 O -0.4253(12) -0.410(3) -0.6392(8)
O2 O -0.632(2) -0.6285(14) -0.6981(13)
O3 O -0.9562(18) -0.5690(15) -0.8143(12)
O4 O -1.033(2) -0.3200(15) -0.8112(15)
O5 O -0.7239(19) -0.1739(15) -0.7359(13)
C1 C -0.352(3) -0.324(2) -0.5494(19)
H1 H -0.39720 -0.23970 -0.57170
H2 H -0.22720 -0.32400 -0.54300
H3 H -0.38190 -0.34810 -0.47080
C2 C -0.355(2) -0.5464(19) -0.6106(17)
H4 H -0.23030 -0.54830 -0.61240
H5 H -0.37130 -0.57110 -0.52770
C3 C -0.446(3) -0.638(2) -0.702(2)
H6 H -0.42510 -0.61650 -0.78450
H7 H -0.40460 -0.72410 -0.68160
C4 C -0.735(3) -0.724(3) -0.766(2)
H8 H -0.70290 -0.80720 -0.73010
H9 H -0.71440 -0.72400 -0.85140
C5 C -0.927(5) -0.698(4) -0.765(4)
H10 H -1.00030 -0.75920 -0.81760
H11 H -0.95140 -0.70320 -0.68150
C6 C -1.139(3) -0.536(2) -0.830(2)
H12 H -1.17920 -0.53370 -0.75110
H13 H -1.21050 -0.59720 -0.88480
C7 C -1.1447(17) -0.400(2) -0.8911(12)
H14 H -1.10700 -0.40530 -0.97110
H15 H -1.26330 -0.36670 -0.90420
C8 C -1.025(3) -0.193(2) -0.8496(19)
H16 H -1.14040 -0.15460 -0.86020
H17 H -0.98510 -0.19020 -0.92890
C9 C -0.904(3) -0.122(2) -0.757(2)
H18 H -0.94730 -0.12300 -0.67890
H19 H -0.90100 -0.03310 -0.78350
C10 C -0.615(2) -0.104(2) -0.8031(17)
H20 H -0.49710 -0.13570 -0.78300
H21 H -0.61680 -0.01460 -0.78130
H22 H -0.65720 -0.11360 -0.89080
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Yb1 I1 3.128 1_555 1_555
I2 Yb1 3.078 1_555 1_555
O1 Yb1 2.450 1_555 1_555
O2 Yb1 2.367 1_555 1_555
O3 Yb1 2.386 1_555 1_555
O4 Yb1 2.507 1_555 1_555
O5 Yb1 2.522 1_555 1_555
C1 O1 1.374 1_555 1_555
H1 C1 0.960 1_555 1_555
H2 C1 0.957 1_555 1_555
H3 C1 0.961 1_555 1_555
C2 O1 1.533 1_555 1_555
H4 C2 0.970 1_555 1_555
H5 C2 0.971 1_555 1_555
C3 O2 1.453 1_555 1_555
H6 C3 0.969 1_555 1_555
H7 C3 0.965 1_555 1_555
C4 O2 1.402 1_555 1_555
H8 C4 0.965 1_555 1_555
H9 C4 0.974 1_555 1_555
C5 O3 1.450 1_555 1_555
H10 C5 0.971 1_555 1_555
H11 C5 0.965 1_555 1_555
C6 O3 1.438 1_555 1_555
H12 C6 0.967 1_555 1_555
H13 C6 0.976 1_555 1_555
C7 O4 1.391 1_555 1_555
H14 C7 0.971 1_555 1_555
H15 C7 0.969 1_555 1_555
C8 O4 1.392 1_555 1_555
H16 C8 0.968 1_555 1_555
H17 C8 0.970 1_555 1_555
C9 O5 1.476 1_555 1_555
H18 C9 0.970 1_555 1_555
H19 C9 0.971 1_555 1_555
C10 O5 1.415 1_555 1_555
H20 C10 0.959 1_555 1_555
H21 C10 0.962 1_555 1_555
H22 C10 0.960 1_555 1_555
C2 C3 1.467 1_555 1_555
C4 C5 1.514 1_555 1_555
C6 C7 1.563 1_555 1_555
C8 C9 1.453 1_555 1_555
#END

data_CSD_CIF_EYOJAD
_audit_creation_date 2004-10-07
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD EYOJAD
_database_code_depnum_ccdc_archive 'CCDC 248318'
_chemical_formula_sum 'C14 H24 Hg1 N4 O4'
_chemical_formula_moiety
;
C14 H24 Hg1 N4 O4
;
_journal_coden_Cambridge 82
_journal_volume 44
_journal_year 2003
_journal_page_first 934
_journal_name_full 'Zh.Strukt.Khim.(Russ.)(J.Struct.Chem.) '
loop_
_publ_author_name
"S.V.Fokin"
"G.V.Romanenko"
"M.Baumgarten"
"V.I.Ovcharenko"
_chemical_name_systematic
;
bis(μ₂-4,4,5,5-Tetramethyl-2-imidazolin-1-oxy-3-oxide)-di-mercury(ii) 
biradical
;
_chemical_name_common
;
bis(Nitronyl nitroxide)-di-mercury(ii)
;
_cell_volume   3739.169
_exptl_crystal_colour 'dark red'
_exptl_crystal_density_diffrn 1.822
_exptl_crystal_preparation 'acetonitrile'
_diffrn_ambient_temperature 295
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.0465
_refine_ls_wR_factor_gt 0.0465
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'C 2/c'
_symmetry_Int_Tables_number 15
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2+x,1/2+y,z
3 x,-y,1/2+z
4 1/2+x,1/2-y,1/2+z
5 -x,-y,-z
6 -1/2-x,-1/2-y,-z
7 -x,y,-1/2-z
8 -1/2-x,-1/2+y,-1/2-z
_cell_length_a 16.123(3)
_cell_length_b 14.136(3)
_cell_length_c 16.406(3)
_cell_angle_alpha 90
_cell_angle_beta 89.98(3)
_cell_angle_gamma 90
_cell_formula_units_Z 8
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.65
H 0.23
Hg 1.55
N 0.68
O 0.78
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Hg1 Hg 0.00000 0.73828(3) 0.25000
Hg2 Hg 0.00000 0.48896(3) 0.25000
C1 C 0.0206(5) 0.7438(4) 0.1274(4)
O1 O 0.0355(5) 0.5825(4) 0.1018(5)
N1 N 0.0344(5) 0.6700(4) 0.0769(3)
C2 C 0.0343(8) 0.6907(5) -0.0088(5)
C3 C -0.0409(12) 0.6525(9) -0.0445(10)
H1 H -0.08830 0.68320 -0.02080
H2 H -0.04380 0.58580 -0.03400
H3 H -0.04050 0.66320 -0.10230
C4 C 0.1045(15) 0.6407(8) -0.0508(10)
H4 H 0.15600 0.65760 -0.02530
H5 H 0.10600 0.65890 -0.10720
H6 H 0.09650 0.57350 -0.04690
C5 C 0.0424(8) 0.8003(5) -0.0042(5)
C6 C 0.0129(11) 0.8500(7) -0.0695(8)
H7 H -0.04480 0.83560 -0.07730
H8 H 0.04340 0.83280 -0.11750
H9 H 0.01920 0.91650 -0.05950
C7 C 0.1395(9) 0.8266(9) -0.0092(10)
H10 H 0.16850 0.79660 0.03490
H11 H 0.14610 0.89400 -0.00510
H12 H 0.16180 0.80510 -0.06020
N2 N 0.0105(10) 0.8161(4) 0.0771(4)
O2 O 0.0110(7) 0.9019(3) 0.1054(4)
C8 C 0.1289(5) 0.4865(4) 0.2351(16)
N3 N 0.1776(3) 0.5621(4) 0.2240(9)
O3 O 0.1508(5) 0.6476(4) 0.2193(7)
C9 C 0.2617(4) 0.5383(5) 0.2060(9)
C10 C 0.2758(13) 0.5712(11) 0.1165(14)
H13 H 0.23450 0.54310 0.08190
H14 H 0.32990 0.55190 0.09880
H15 H 0.27150 0.63890 0.11360
C11 C 0.323(1) 0.5848(9) 0.259(2)
H16 H 0.31340 0.56630 0.31480
H17 H 0.31750 0.65220 0.25460
H18 H 0.37790 0.56630 0.24330
C12 C 0.2618(5) 0.4269(5) 0.2124(8)
C13 C 0.2901(10) 0.3730(9) 0.1392(12)
H19 H 0.25520 0.38820 0.09360
H20 H 0.28690 0.30640 0.15020
H21 H 0.34640 0.38990 0.12670
C14 C 0.3109(9) 0.3904(7) 0.2789(9)
H22 H 0.29740 0.42410 0.32800
H23 H 0.36870 0.39860 0.26690
H24 H 0.29920 0.32440 0.28620
N4 N 0.1752(4) 0.4067(4) 0.2265(6)
O4 O 0.1447(4) 0.3242(3) 0.2382(10)
C1F C -0.0206(5) 0.7438(4) 0.3726(4)
N1F N -0.0344(5) 0.6700(4) 0.4231(3)
O1F O -0.0355(5) 0.5825(4) 0.3982(5)
C2F C -0.0343(8) 0.6907(5) 0.5088(5)
C3F C 0.0409(12) 0.6525(9) 0.5445(10)
H1F H 0.08830 0.68320 0.52080
H2F H 0.04380 0.58580 0.53400
H3F H 0.04050 0.66320 0.60230
C4F C -0.1045(15) 0.6407(8) 0.5508(10)
H4F H -0.15600 0.65760 0.52530
H5F H -0.10600 0.65890 0.60720
H6F H -0.09650 0.57350 0.54690
C5F C -0.0424(8) 0.8003(5) 0.5042(5)
C6F C -0.0129(11) 0.8500(7) 0.5695(8)
H7F H 0.04480 0.83560 0.57730
H8F H -0.04340 0.83280 0.61750
H9F H -0.01920 0.91650 0.55950
C7F C -0.1395(9) 0.8266(9) 0.5092(10)
H10F H -0.16850 0.79660 0.46510
H11F H -0.14610 0.89400 0.50510
H12F H -0.16180 0.80510 0.56020
N2F N -0.0105(10) 0.8161(4) 0.4229(4)
O2F O -0.0110(7) 0.9019(3) 0.3946(4)
C8F C -0.1289(5) 0.4865(4) 0.2649(16)
N3F N -0.1776(3) 0.5621(4) 0.2760(9)
O3F O -0.1508(5) 0.6476(4) 0.2807(7)
C9F C -0.2617(4) 0.5383(5) 0.2940(9)
C10F C -0.2758(13) 0.5712(11) 0.3835(14)
H13F H -0.23450 0.54310 0.41810
H14F H -0.32990 0.55190 0.40120
H15F H -0.27150 0.63890 0.38640
C11F C -0.323(1) 0.5848(9) 0.241(2)
H16F H -0.31340 0.56630 0.18520
H17F H -0.31750 0.65220 0.24540
H18F H -0.37790 0.56630 0.25670
C12F C -0.2618(5) 0.4269(5) 0.2876(8)
C13F C -0.2901(10) 0.3730(9) 0.3608(12)
H19F H -0.25520 0.38820 0.40640
H20F H -0.28690 0.30640 0.34980
H21F H -0.34640 0.38990 0.37330
C14F C -0.3109(9) 0.3904(7) 0.2211(9)
H22F H -0.29740 0.42410 0.17200
H23F H -0.36870 0.39860 0.23310
H24F H -0.29920 0.32440 0.21380
N4F N -0.1752(4) 0.4067(4) 0.2735(6)
O4F O -0.1447(4) 0.3242(3) 0.2618(10)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Hg1 C1 2.040 1_555 1_555
Hg2 C8 2.093 1_555 1_555
C1 N1 1.351 1_555 1_555
O1 N1 1.303 1_555 1_555
N1 C2 1.436 1_555 1_555
C2 C3 1.451 1_555 1_555
C3 H1 0.961 1_555 1_555
H2 C3 0.960 1_555 1_555
H3 C3 0.960 1_555 1_555
C4 C2 1.502 1_555 1_555
H4 C4 0.960 1_555 1_555
H5 C4 0.961 1_555 1_555
H6 C4 0.961 1_555 1_555
C5 C2 1.557 1_555 1_555
C6 C5 1.367 1_555 1_555
H7 C6 0.961 1_555 1_555
H8 C6 0.960 1_555 1_555
H9 C6 0.960 1_555 1_555
C7 C5 1.611 1_555 1_555
H10 C7 0.960 1_555 1_555
H11 C7 0.961 1_555 1_555
H12 C7 0.960 1_555 1_555
N2 C1 1.324 1_555 1_555
O2 N2 1.299 1_555 1_555
C8 N3 1.339 1_555 1_555
N3 O3 1.286 1_555 1_555
C9 N3 1.428 1_555 1_555
C10 C9 1.557 1_555 1_555
H13 C10 0.961 1_555 1_555
H14 C10 0.959 1_555 1_555
H15 C10 0.961 1_555 1_555
C11 C9 1.472 1_555 1_555
H16 C11 0.965 1_555 1_555
H17 C11 0.960 1_555 1_555
H18 C11 0.958 1_555 1_555
C12 C9 1.578 1_555 1_555
C13 C12 1.494 1_555 1_555
H19 C13 0.961 1_555 1_555
H20 C13 0.960 1_555 1_555
H21 C13 0.961 1_555 1_555
C14 C12 1.444 1_555 1_555
H22 C14 0.961 1_555 1_555
H23 C14 0.959 1_555 1_555
H24 C14 0.959 1_555 1_555
N4 C8 1.360 1_555 1_555
O4 N4 1.280 1_555 1_555
C1F Hg1 2.040 1_555 1_555
N1F C1F 1.351 1_555 1_555
O1F N1F 1.303 1_555 1_555
C2F N1F 1.436 1_555 1_555
C3F C2F 1.451 1_555 1_555
H1F C3F 0.961 1_555 1_555
H2F C3F 0.960 1_555 1_555
H3F C3F 0.960 1_555 1_555
C4F C2F 1.502 1_555 1_555
H4F C4F 0.960 1_555 1_555
H5F C4F 0.961 1_555 1_555
H6F C4F 0.961 1_555 1_555
C5F C2F 1.557 1_555 1_555
C6F C5F 1.367 1_555 1_555
H7F C6F 0.961 1_555 1_555
H8F C6F 0.960 1_555 1_555
H9F C6F 0.960 1_555 1_555
C7F C5F 1.611 1_555 1_555
H10F C7F 0.960 1_555 1_555
H11F C7F 0.961 1_555 1_555
H12F C7F 0.960 1_555 1_555
N2F C1F 1.324 1_555 1_555
O2F N2F 1.299 1_555 1_555
C8F Hg2 2.093 1_555 1_555
N3F C8F 1.339 1_555 1_555
O3F N3F 1.286 1_555 1_555
C9F N3F 1.428 1_555 1_555
C10F C9F 1.557 1_555 1_555
H13F C10F 0.961 1_555 1_555
H14F C10F 0.959 1_555 1_555
H15F C10F 0.961 1_555 1_555
C11F C9F 1.472 1_555 1_555
H16F C11F 0.965 1_555 1_555
H17F C11F 0.960 1_555 1_555
H18F C11F 0.958 1_555 1_555
C12F C9F 1.578 1_555 1_555
C13F C12F 1.494 1_555 1_555
H19F C13F 0.961 1_555 1_555
H20F C13F 0.960 1_555 1_555
H21F C13F 0.961 1_555 1_555
C14F C12F 1.444 1_555 1_555
H22F C14F 0.961 1_555 1_555
H23F C14F 0.959 1_555 1_555
H24F C14F 0.959 1_555 1_555
N4F C8F 1.360 1_555 1_555
O4F N4F 1.280 1_555 1_555
C5 N2 1.447 1_555 1_555
C12 N4 1.444 1_555 1_555
C5F N2F 1.447 1_555 1_555
C12F N4F 1.444 1_555 1_555
#END

data_CSD_CIF_EZIDIA
_audit_creation_date 2004-10-28
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD EZIDIA
_database_code_depnum_ccdc_archive 'CCDC 242688'
_chemical_formula_sum 'C74 H72 Cl4 F6 O8 P4 Pt2 S10 Tl2'
_chemical_formula_moiety
;
C66 H52 Cl4 F6 O6 P4 Pt2 S10 Tl2,2(C4 H10 O1)
;
_journal_coden_Cambridge 9
_journal_volume 43
_journal_year 2004
_journal_page_first 3136
_journal_name_full 'Inorg.Chem. '
loop_
_publ_author_name
"T.Devic"
"P.Batail"
"M.Fourmigue"
"N.Avarvari"
_chemical_name_systematic
;
tetrakis(μ₃-Chloro)-bis(dimethyl-bis(diphenylphosphino)tetrathiafulvalene)-
bis(trifluoromethanesulfonato)-di-thallium-di-platinum(ii) diethyl ether 
solvate
;
_cell_volume   4479.975
_exptl_crystal_colour 'red'
_exptl_crystal_density_diffrn 1.919
_exptl_special_details
;
isostructural with the palladium analogue

;
_exptl_crystal_description 'needle'
_exptl_crystal_preparation 'dichloromethane/diethyl ether'
_diffrn_ambient_temperature 293
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.0493
_refine_ls_wR_factor_gt 0.0493
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 21/n'
_symmetry_Int_Tables_number 14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2+x,1/2-y,1/2+z
3 -x,-y,-z
4 -1/2-x,-1/2+y,-1/2-z
_cell_length_a 10.0411(4)
_cell_length_b 18.958(2)
_cell_length_c 23.730(4)
_cell_angle_alpha 90
_cell_angle_beta 97.363(5)
_cell_angle_gamma 90
_cell_formula_units_Z 2
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.15
Cl 0.99
F 0.64
O 0.68
P 1.05
Pt 1.50
S 1.02
Tl 2.05
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Tl1 Tl 0.52358(4) 0.97406(2) 0.086917(18)
S1 S 0.4574(4) 0.8453(2) 0.19751(13)
O1 O 0.3777(9) 0.8817(8) 0.1511(4)
O2 O 0.5901(9) 0.8576(6) 0.1895(4)
O3 O 0.419(2) 0.7813(6) 0.2090(6)
C1 C 0.4274(14) 0.8938(9) 0.2574(6)
F1 F 0.3062(11) 0.8969(8) 0.2661(4)
F2 F 0.4877(13) 0.8735(7) 0.3045(4)
F3 F 0.4582(15) 0.9600(7) 0.2549(5)
Pt1 Pt 0.69855(2) 1.153080(16) 0.028210(12)
Cl1 Cl 0.75099(19) 1.03321(11) 0.01369(10)
Cl2 Cl 0.46903(17) 1.12304(12) 0.02564(10)
P1 P 0.91354(16) 1.18319(10) 0.03194(8)
P2 P 0.65052(17) 1.26609(11) 0.04093(8)
S2 S 1.06761(19) 1.32818(11) 0.03845(11)
S3 S 0.8140(2) 1.40721(12) 0.03996(12)
S4 S 1.2344(2) 1.46666(14) 0.09475(12)
S5 S 0.9818(3) 1.54461(13) 0.09123(12)
C2 C 0.9197(7) 1.2785(4) 0.0394(3)
C3 C 0.8052(7) 1.3142(4) 0.0411(3)
C4 C 1.0610(8) 1.4640(4) 0.0773(3)
C5 C 0.9922(8) 1.4092(5) 0.0556(4)
C6 C 1.2393(12) 1.5491(6) 0.1291(4)
C7 C 1.1261(12) 1.5853(6) 0.1271(5)
C8 C 1.3776(12) 1.5689(9) 0.1594(7)
H1 H 1.44050 1.53220 0.15410
H2 H 1.37250 1.57490 0.19930
H3 H 1.40670 1.61230 0.14400
C9 C 1.1027(16) 1.6578(7) 0.1506(7)
H4 H 1.01030 1.67080 0.14070
H5 H 1.15920 1.69150 0.13500
H6 H 1.12390 1.65710 0.19130
C10 C 0.9893(6) 1.1661(4) -0.0321(3)
C11 C 0.9083(8) 1.1526(5) -0.0829(3)
H7 H 0.81570 1.14920 -0.08370
C12 C 0.9662(9) 1.1441(6) -0.1322(4)
H8 H 0.91230 1.13540 -0.16640
C13 C 1.1030(9) 1.1485(6) -0.1309(4)
H9 H 1.14130 1.14200 -0.16420
C14 C 1.1831(8) 1.1622(5) -0.0815(4)
H10 H 1.27550 1.16590 -0.08150
C15 C 1.1285(7) 1.1709(4) -0.0310(3)
H11 H 1.18340 1.17960 0.00290
C16 C 1.0256(6) 1.1474(4) 0.0909(3)
C17 C 1.0833(8) 1.0815(4) 0.0862(4)
H12 H 1.06570 1.05610 0.05250
C18 C 1.1672(9) 1.0533(5) 0.1318(4)
H13 H 1.20640 1.00920 0.12860
C19 C 1.1923(9) 1.0918(7) 0.1825(5)
H14 H 1.25210 1.07410 0.21230
C20 C 1.1304(10) 1.1549(6) 0.1889(4)
H15 H 1.14190 1.17830 0.22360
C21 C 1.0490(7) 1.1838(5) 0.1420(3)
H16 H 1.01030 1.22790 0.14520
C22 C 0.5302(7) 1.3069(5) -0.0131(4)
C23 C 0.4987(8) 1.2761(5) -0.0671(4)
H17 H 0.54140 1.23480 -0.07590
C24 C 0.4050(9) 1.3069(6) -0.1072(4)
H18 H 0.38440 1.28590 -0.14260
C25 C 0.3430(9) 1.3672(6) -0.0955(5)
H19 H 0.27880 1.38680 -0.12280
C26 C 0.3727(10) 1.4002(6) -0.0442(5)
H20 H 0.33090 1.44240 -0.03710
C27 C 0.4665(8) 1.3700(5) -0.0021(4)
H21 H 0.48620 1.39200 0.03300
C28 C 0.5902(7) 1.2860(5) 0.1078(3)
C29 C 0.6790(9) 1.3068(7) 0.1545(4)
H22 H 0.76990 1.31210 0.15150
C30 C 0.6314(13) 1.3195(11) 0.2051(5)
H23 H 0.69030 1.33510 0.23600
C31 C 0.4995(15) 1.3098(11) 0.2111(6)
H24 H 0.47030 1.31630 0.24640
C32 C 0.4090(11) 1.2904(7) 0.1649(5)
H25 H 0.31740 1.28750 0.16720
C33 C 0.4609(7) 1.2754(4) 0.1154(3)
H26 H 0.40330 1.25680 0.08520
C34 C 0.5939(7) 1.1086(4) 0.1885(3)
H27 H 0.55300 1.14970 0.17010
H28? H 0.60590 1.11560 0.22890
H29 H 0.53720 1.06840 0.17920
C35 C 0.7095(7) 1.0980(4) 0.1714(3)
H30 H 0.75910 1.14150 0.17940
H31 H 0.69130 1.09490 0.13030
O4 O 0.8087(7) 1.0398(4) 0.1888(3)
C36 C 0.8044(7) 1.0238(4) 0.2506(3)
H32 H 0.89320 1.01410 0.27040
H33 H 0.74520 0.98450 0.25580
C37 C 0.7450(7) 1.0977(4) 0.2708(3)
H34 H 0.73640 1.09540 0.31060
H35 H 0.65840 1.10620 0.24960
H36 H 0.80490 1.13540 0.26420
Tl1B Tl 0.47642(4) 1.02594(2) -0.086917(18)
O1B O 0.6223(9) 1.1183(8) -0.1511(4)
S1B S 0.5426(4) 1.1547(2) -0.19751(13)
O2B O 0.4099(9) 1.1424(6) -0.1895(4)
O3B O 0.581(2) 1.2187(6) -0.2090(6)
C1B C 0.5726(14) 1.1062(9) -0.2574(6)
F1B F 0.6938(11) 1.1031(8) -0.2661(4)
F2B F 0.5123(13) 1.1265(7) -0.3045(4)
F3B F 0.5418(15) 1.0400(7) -0.2549(5)
Cl1B Cl 0.24901(19) 0.96679(11) -0.01369(10)
Cl2B Cl 0.53097(17) 0.87696(12) -0.02564(10)
Pt1B Pt 0.30145(2) 0.846920(16) -0.028210(12)
P1B P 0.08646(16) 0.81681(10) -0.03194(8)
C2B C 0.0803(7) 0.7215(4) -0.0394(3)
S2B S -0.06761(19) 0.67182(11) -0.03845(11)
C5B C 0.0078(8) 0.5908(5) -0.0556(4)
S3B S 0.1860(2) 0.59279(12) -0.03996(12)
C3B C 0.1948(7) 0.6858(4) -0.0411(3)
P2B P 0.34948(17) 0.73391(11) -0.04093(8)
C22B C 0.4698(7) 0.6931(5) 0.0131(4)
C23B C 0.5013(8) 0.7239(5) 0.0671(4)
H17B H 0.45860 0.76520 0.07590
C24B C 0.5950(9) 0.6931(6) 0.1072(4)
H18B H 0.61560 0.71410 0.14260
C25B C 0.6570(9) 0.6328(6) 0.0955(5)
H19B H 0.72120 0.61320 0.12280
C26B C 0.6273(10) 0.5998(6) 0.0442(5)
H20B H 0.66910 0.55760 0.03710
C27B C 0.5335(8) 0.6300(5) 0.0021(4)
H21B H 0.51380 0.60800 -0.03300
C28B C 0.4098(7) 0.7140(5) -0.1078(3)
C29B C 0.3210(9) 0.6932(7) -0.1545(4)
H22B H 0.23010 0.68790 -0.15150
C30B C 0.3686(13) 0.6805(11) -0.2051(5)
H23B H 0.30970 0.66490 -0.23600
C31B C 0.5005(15) 0.6902(11) -0.2111(6)
H24B H 0.52970 0.68370 -0.24640
C32B C 0.5910(11) 0.7096(7) -0.1649(5)
H25B H 0.68260 0.71250 -0.16720
C33B C 0.5391(7) 0.7246(4) -0.1154(3)
H26B H 0.59670 0.74320 -0.08520
C4B C -0.0610(8) 0.5360(4) -0.0773(3)
S4B S -0.2344(2) 0.53334(14) -0.09475(12)
C6B C -0.2393(12) 0.4509(6) -0.1291(4)
C7B C -0.1261(12) 0.4147(6) -0.1271(5)
S5B S 0.0182(3) 0.45539(13) -0.09123(12)
C9B C -0.1027(16) 0.3422(7) -0.1506(7)
H4B H -0.01030 0.32920 -0.14070
H5B H -0.15920 0.30850 -0.13500
H6B H -0.12390 0.34290 -0.19130
C8B C -0.3776(12) 0.4311(9) -0.1594(7)
H1B H -0.44050 0.46780 -0.15410
H2B H -0.37250 0.42510 -0.19930
H3B H -0.40670 0.38770 -0.14400
C10B C 0.0107(6) 0.8339(4) 0.0321(3)
C11B C 0.0917(8) 0.8474(5) 0.0829(3)
H7B H 0.18430 0.85080 0.08370
C12B C 0.0338(9) 0.8559(6) 0.1322(4)
H8B H 0.08770 0.86460 0.16640
C13B C -0.1030(9) 0.8515(6) 0.1309(4)
H9B H -0.14130 0.85800 0.16420
C14B C -0.1831(8) 0.8378(5) 0.0815(4)
H10B H -0.27550 0.83410 0.08150
C15B C -0.1285(7) 0.8291(4) 0.0310(3)
H11B H -0.18340 0.82040 -0.00290
C16B C -0.0256(6) 0.8526(4) -0.0909(3)
C17B C -0.0833(8) 0.9185(4) -0.0862(4)
H12B H -0.06570 0.94390 -0.05250
C18B C -0.1672(9) 0.9467(5) -0.1318(4)
H13B H -0.20640 0.99080 -0.12860
C19B C -0.1923(9) 0.9082(7) -0.1825(5)
H14B H -0.25210 0.92590 -0.21230
C20B C -0.1304(10) 0.8451(6) -0.1889(4)
H15B H -0.14190 0.82170 -0.22360
C21B C -0.0490(7) 0.8162(5) -0.1420(3)
H16B H -0.01030 0.77210 -0.14520
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Tl1 O1 2.847 1_555 1_555
S1 O1 1.450 1_555 1_555
O2 S1 1.390 1_555 1_555
O3 S1 1.312 1_555 1_555
C1 S1 1.751 1_555 1_555
F1 C1 1.262 1_555 1_555
F2 C1 1.261 1_555 1_555
F3 C1 1.296 1_555 1_555
Pt1 Cl1 2.368 1_555 1_555
Cl1 Tl1 3.242 1_555 1_555
Cl2 Tl1 3.192 1_555 1_555
P1 Pt1 2.224 1_555 1_555
P2 Pt1 2.225 1_555 1_555
S2 C2 1.761 1_555 1_555
S3 C3 1.766 1_555 1_555
S4 C4 1.738 1_555 1_555
S5 C4 1.773 1_555 1_555
C2 P1 1.816 1_555 1_555
C3 P2 1.801 1_555 1_555
C4 C5 1.315 1_555 1_555
C5 S2 1.782 1_555 1_555
C6 S4 1.760 1_555 1_555
C7 S5 1.761 1_555 1_555
C8 C6 1.527 1_555 1_555
H1 C8 0.959 1_555 1_555
H2 C8 0.961 1_555 1_555
H3 C8 0.961 1_555 1_555
C9 C7 1.513 1_555 1_555
H4 C9 0.960 1_555 1_555
H5 C9 0.960 1_555 1_555
H6 C9 0.962 1_555 1_555
C10 P1 1.814 1_555 1_555
C11 C10 1.389 1_555 1_555
H7 C11 0.930 1_555 1_555
C12 C11 1.381 1_555 1_555
H8 C12 0.931 1_555 1_555
C13 C12 1.373 1_555 1_555
H9 C13 0.930 1_555 1_555
C14 C13 1.359 1_555 1_555
H10 C14 0.930 1_555 1_555
C15 C10 1.398 1_555 1_555
H11 C15 0.930 1_555 1_555
C16 P1 1.811 1_555 1_555
C17 C16 1.388 1_555 1_555
H12 C17 0.931 1_555 1_555
C18 C17 1.390 1_555 1_555
H13 C18 0.931 1_555 1_555
C19 C18 1.402 1_555 1_555
H14 C19 0.930 1_555 1_555
C20 C19 1.365 1_555 1_555
H15 C20 0.929 1_555 1_555
C21 C16 1.389 1_555 1_555
H16 C21 0.929 1_555 1_555
C22 P2 1.818 1_555 1_555
C23 C22 1.407 1_555 1_555
H17 C23 0.929 1_555 1_555
C24 C23 1.379 1_555 1_555
H18 C24 0.929 1_555 1_555
C25 C24 1.348 1_555 1_555
H19 C25 0.931 1_555 1_555
C26 C25 1.367 1_555 1_555
H20 C26 0.929 1_555 1_555
C27 C22 1.397 1_555 1_555
H21 C27 0.930 1_555 1_555
C28 P2 1.809 1_555 1_555
C29 C28 1.388 1_555 1_555
H22 C29 0.930 1_555 1_555
C30 C29 1.369 1_555 1_555
H23 C30 0.929 1_555 1_555
C31 C30 1.363 1_555 1_555
H24 C31 0.930 1_555 1_555
C32 C31 1.381 1_555 1_555
H25 C32 0.930 1_555 1_555
C33 C28 1.349 1_555 1_555
H26 C33 0.931 1_555 1_555
C34 H27 0.959 1_555 1_555
H29 C34 0.960 1_555 1_555
C35 C34 1.293 1_555 1_555
H30 C35 0.970 1_555 1_555
H31 C35 0.971 1_555 1_555
O4 C35 1.508 1_555 1_555
C36 O4 1.504 1_555 1_555
H32 C36 0.971 1_555 1_555
H33 C36 0.971 1_555 1_555
C37 C36 1.619 1_555 1_555
H34 C37 0.960 1_555 1_555
H35 C37 0.961 1_555 1_555
H36 C37 0.960 1_555 1_555
Tl1B Cl1 3.411 1_555 1_555
O1B Tl1B 2.847 1_555 1_555
S1B O1B 1.450 1_555 1_555
O2B S1B 1.390 1_555 1_555
O3B S1B 1.312 1_555 1_555
C1B S1B 1.751 1_555 1_555
F1B C1B 1.262 1_555 1_555
F2B C1B 1.261 1_555 1_555
F3B C1B 1.296 1_555 1_555
Cl1B Tl1 3.411 1_555 1_555
Cl2B Tl1 3.253 1_555 1_555
Pt1B Cl1B 2.368 1_555 1_555
P1B Pt1B 2.224 1_555 1_555
C2B P1B 1.816 1_555 1_555
S2B C2B 1.761 1_555 1_555
C5B S2B 1.782 1_555 1_555
S3B C5B 1.781 1_555 1_555
C3B C2B 1.339 1_555 1_555
P2B Pt1B 2.225 1_555 1_555
C22B P2B 1.818 1_555 1_555
C23B C22B 1.407 1_555 1_555
H17B C23B 0.929 1_555 1_555
C24B C23B 1.379 1_555 1_555
H18B C24B 0.929 1_555 1_555
C25B C24B 1.348 1_555 1_555
H19B C25B 0.931 1_555 1_555
C26B C25B 1.367 1_555 1_555
H20B C26B 0.929 1_555 1_555
C27B C22B 1.397 1_555 1_555
H21B C27B 0.930 1_555 1_555
C28B P2B 1.809 1_555 1_555
C29B C28B 1.388 1_555 1_555
H22B C29B 0.930 1_555 1_555
C30B C29B 1.369 1_555 1_555
H23B C30B 0.929 1_555 1_555
C31B C30B 1.363 1_555 1_555
H24B C31B 0.930 1_555 1_555
C32B C31B 1.381 1_555 1_555
H25B C32B 0.930 1_555 1_555
C33B C28B 1.349 1_555 1_555
H26B C33B 0.931 1_555 1_555
C4B C5B 1.315 1_555 1_555
S4B C4B 1.738 1_555 1_555
C6B S4B 1.760 1_555 1_555
C7B C6B 1.323 1_555 1_555
S5B C4B 1.773 1_555 1_555
C9B C7B 1.513 1_555 1_555
H4B C9B 0.960 1_555 1_555
H5B C9B 0.960 1_555 1_555
H6B C9B 0.962 1_555 1_555
C8B C6B 1.527 1_555 1_555
H1B C8B 0.959 1_555 1_555
H2B C8B 0.961 1_555 1_555
H3B C8B 0.961 1_555 1_555
C10B P1B 1.814 1_555 1_555
C11B C10B 1.389 1_555 1_555
H7B C11B 0.930 1_555 1_555
C12B C11B 1.381 1_555 1_555
H8B C12B 0.931 1_555 1_555
C13B C12B 1.373 1_555 1_555
H9B C13B 0.930 1_555 1_555
C14B C13B 1.359 1_555 1_555
H10B C14B 0.930 1_555 1_555
C15B C10B 1.398 1_555 1_555
H11B C15B 0.930 1_555 1_555
C16B P1B 1.811 1_555 1_555
C17B C16B 1.388 1_555 1_555
H12B C17B 0.931 1_555 1_555
C18B C17B 1.390 1_555 1_555
H13B C18B 0.931 1_555 1_555
C19B C18B 1.402 1_555 1_555
H14B C19B 0.930 1_555 1_555
C20B C19B 1.365 1_555 1_555
H15B C20B 0.929 1_555 1_555
C21B C16B 1.389 1_555 1_555
H16B C21B 0.929 1_555 1_555
Pt1 Cl2 2.367 1_555 1_555
Cl2 Tl1B 3.253 1_555 1_555
S3 C5 1.781 1_555 1_555
C2 C3 1.339 1_555 1_555
C6 C7 1.323 1_555 1_555
C14 C15 1.390 1_555 1_555
C20 C21 1.405 1_555 1_555
C26 C27 1.404 1_555 1_555
C32 C33 1.374 1_555 1_555
Tl1B Cl1B 3.242 1_555 1_555
Tl1B Cl2B 3.192 1_555 1_555
Cl2B Pt1B 2.367 1_555 1_555
S3B C3B 1.766 1_555 1_555
C3B P2B 1.801 1_555 1_555
C26B C27B 1.404 1_555 1_555
C32B C33B 1.374 1_555 1_555
C7B S5B 1.761 1_555 1_555
C14B C15B 1.390 1_555 1_555
C20B C21B 1.405 1_555 1_555
#END

data_CSD_CIF_FABGAR
_audit_creation_date 2002-06-14
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD FABGAR
_chemical_formula_sum 'C13 H22 Br2 O2'
_chemical_formula_moiety
;
C13 H22 Br2 O2
;
_journal_coden_Cambridge 214
_journal_volume 131
_journal_year 2000
_journal_page_first 277
_journal_name_full 'Monatsh.Chem. '
loop_
_publ_author_name
"I.Grosu"
"L.Toupet"
"G.Ple"
"S.Mager"
"E.Mesaros"
"A.Varga"
"E.Bogdan"
_chemical_name_systematic
;
(2S*,7R*,10R*,11R*)-7,11-Dibromo-2,8,8,10-tetramethyl-1,5-dioxaspiro(5.5)undec
ane
;
_chemical_melting_point 407.15
_cell_volume   1493.307
_exptl_crystal_colour 'colorless'
_exptl_crystal_density_diffrn 1.646
_exptl_special_details
;
Melting point range 407.15-409.15K

;
_exptl_crystal_description 'prism'
_diffrn_ambient_temperature ?
_diffrn_special_details
;
The study was carried out at room temperature,in the range 283-303K

;
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.037
_refine_ls_wR_factor_gt 0.037
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 21/c'
_symmetry_Int_Tables_number 14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,1/2+y,1/2-z
3 -x,-y,-z
4 x,-1/2-y,-1/2+z
_cell_length_a 6.405(3)
_cell_length_b 11.834(8)
_cell_length_c 19.704(2)
_cell_angle_alpha 90
_cell_angle_beta 90.92(2)
_cell_angle_gamma 90
_cell_formula_units_Z 4
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
Br 1.21
O 0.68
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Br1 Br 0.26225(9) 0.47595(5) 0.93028(3)
Br2 Br 0.02923(9) 0.06633(5) 0.89598(3)
O1 O 0.4715(5) 0.1445(3) 0.9483(2)
O2 O 0.1942(5) 0.2435(3) 0.9946(2)
C1 C 0.5902(8) 0.1472(5) 1.0107(2)
C2 C 0.4455(9) 0.1558(5) 1.0697(2)
C3 C 0.2981(9) 0.2543(5) 1.0600(2)
C4 C 0.3268(7) 0.2333(4) 0.9394(2)
C5 C 0.4511(7) 0.3429(4) 0.9258(2)
C6 C 0.5648(8) 0.3383(4) 0.8583(2)
C7 C 0.4125(9) 0.3138(5) 0.8005(3)
C8 C 0.2893(8) 0.2030(5) 0.8080(2)
C9 C 0.1855(7) 0.2060(4) 0.8780(2)
C10 C 0.125(1) 0.2610(6) 1.1115(3)
C11 C 0.697(1) 0.4434(5) 0.8456(3)
C12 C 0.116(1) 0.2013(6) 0.7525(3)
C13 C 0.4329(9) 0.1006(5) 0.7977(3)
H1 H 0.677(8) 0.216(5) 1.011(3)
H2 H 0.663(8) 0.087(5) 1.019(3)
H3 H 0.535(8) 0.165(5) 1.107(3)
H4 H 0.361(8) 0.089(5) 1.073(3)
H5 H 0.385(8) 0.323(5) 1.061(3)
H6 H 0.537(8) 0.346(5) 0.972(3)
H7 H 0.658(8) 0.273(5) 0.859(3)
H8 H 0.322(8) 0.374(5) 0.799(3)
H9 H 0.494(8) 0.306(5) 0.764(3)
H10 H 0.070(8) 0.255(5) 0.873(3)
H11 H 0.010(8) 0.339(5) 1.106(3)
H12 H 0.193(8) 0.271(5) 1.158(3)
H13 H 0.064(8) 0.203(5) 1.115(3)
H14 H 0.608(8) 0.510(5) 0.839(3)
H15 H 0.800(8) 0.461(5) 0.875(3)
H16 H 0.776(8) 0.428(5) 0.803(3)
H17 H 0.185(8) 0.199(5) 0.712(3)
H18 H 0.019(8) 0.265(5) 0.752(3)
H19 H 0.023(8) 0.137(5) 0.755(3)
H20 H 0.478(8) 0.101(5) 0.750(3)
H21 H 0.370(8) 0.040(5) 0.801(3)
H22 H 0.575(8) 0.104(5) 0.825(3)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Br1 C5 1.988 1_555 1_555
Br2 C9 1.967 1_555 1_555
O1 C1 1.436 1_555 1_555
O2 C3 1.446 1_555 1_555
C1 C2 1.502 1_555 1_555
C2 C3 1.510 1_555 1_555
C3 C10 1.517 1_555 1_555
C4 O1 1.410 1_555 1_555
C5 C4 1.547 1_555 1_555
C6 C5 1.528 1_555 1_555
C7 C6 1.516 1_555 1_555
C8 C7 1.539 1_555 1_555
C9 C4 1.534 1_555 1_555
C10 H11 1.185 1_555 1_555
C11 C6 1.528 1_555 1_555
C12 C8 1.546 1_555 1_555
C13 C8 1.537 1_555 1_555
H1 C1 0.986 1_555 1_555
H2 C1 0.866 1_555 1_555
H3 C2 0.931 1_555 1_555
H4 C2 0.961 1_555 1_555
H5 C3 0.985 1_555 1_555
H6 C5 1.057 1_555 1_555
H7 C6 0.976 1_555 1_555
H8 C7 0.919 1_555 1_555
H9 C7 0.900 1_555 1_555
H10 C9 0.944 1_555 1_555
H12 C10 1.015 1_555 1_555
H13 C10 0.793 1_555 1_555
H14 C11 0.980 1_555 1_555
H15 C11 0.895 1_555 1_555
H16 C11 1.004 1_555 1_555
H17 C12 0.919 1_555 1_555
H18 C12 0.977 1_555 1_555
H19 C12 0.968 1_555 1_555
H20 C13 0.988 1_555 1_555
H21 C13 0.826 1_555 1_555
H22 C13 1.051 1_555 1_555
O2 C4 1.396 1_555 1_555
C8 C9 1.541 1_555 1_555
#END

data_CSD_CIF_FABPAB
_audit_creation_date 2010-10-28
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD FABPAB
_database_code_depnum_ccdc_archive 'CCDC 757362'
_chemical_formula_sum 'C30 H51 N1 O4 S1'
_chemical_formula_moiety
;
C30 H51 N1 O4 S1
;
_journal_coden_Cambridge 777
_journal_volume 6
_journal_year 2010
_journal_page_first 3789
_journal_name_full 'Soft Matter '
loop_
_publ_author_name
"V.Noponen"
"Nonappa"
"M.Lahtinen"
"A.Valkonen"
"H.Salo"
"E.Kolehmainen"
"E.Sievanen"
_chemical_name_systematic
;
Methyl N-(3-hydroxy-24-oxocholan-24-yl)methioninate
;
_chemical_name_common
;
N-Lithocholyl-L-(methionine methyl ester)
;
_cell_volume   1477.782
_exptl_crystal_colour 'colorless'
_exptl_special_details
;
powder data

;
_exptl_crystal_description 'fine powder'
_diffrn_ambient_temperature 293
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.0395
_refine_ls_wR_factor_gt 0.0395
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 21'
_symmetry_Int_Tables_number 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,1/2+y,-z
_cell_length_a 10.1039(3)
_cell_length_b 7.5996(2)
_cell_length_c 19.6507(5)
_cell_angle_alpha 90
_cell_angle_beta 101.6547(19)
_cell_angle_gamma 90
_cell_formula_units_Z 2
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
N 0.68
O 0.68
S 1.02
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
S1 S 0.7369(7) 0.2931(15) -0.4548(4)
O1 O 0.6379(15) 0.330(3) 0.3365(10)
H1 H 0.678(18) 0.194(20) 0.355(10)
O2 O 0.2361(20) 0.4657(18) -0.3475(9)
O3 O 0.2461(13) 0.2913(17) -0.5851(5)
O4 O 0.0862(10) 0.268(2) -0.5068(6)
N1 N 0.305(2) 0.233(2) -0.4021(8)
H2 H 0.360(16) 0.113(12) -0.390(7)
C1 C 0.3161(14) 0.1334(18) 0.2508(7)
H3 H 0.27221 0.12974 0.30013
H4 H 0.28976 0.00464 0.22810
C2 C 0.4598(14) 0.1519(18) 0.2765(7)
H5 H 0.50683 0.04099 0.31032
H6 H 0.51674 0.13580 0.23075
C3 C 0.4982(15) 0.3244(19) 0.3074(7)
H7 H 0.47068 0.32762 0.36130
C4 C 0.4413(14) 0.4782(19) 0.2640(7)
H8 H 0.49694 0.49072 0.22296
H9 H 0.47083 0.60123 0.29663
C5 C 0.2953(14) 0.4687(18) 0.2377(7)
H10 H 0.24829 0.47124 0.28943
C6 C 0.2398(14) 0.6297(18) 0.1944(7)
H11 H 0.27547 0.74541 0.22344
H12 H 0.12670 0.62935 0.19106
C7 C 0.2773(14) 0.6168(18) 0.1246(7)
H13 H 0.22225 0.72959 0.09497
H14 H 0.38119 0.63966 0.12991
C8 C 0.2278(15) 0.4554(19) 0.0888(7)
H15 H 0.11933 0.44140 0.07602
C9 C 0.2758(15) 0.2928(20) 0.1301(7)
H16 H 0.39775 0.29469 0.14074
C10 C 0.2640(15) 0.2821(20) 0.2082(7)
C11 C 0.2536(15) 0.1227(18) 0.0904(8)
H17 H 0.14579 0.07922 0.08455
H18 H 0.30782 0.00000 0.12026
C12 C 0.2968(15) 0.1254(17) 0.0162(8)
H19 H 0.40258 0.11445 0.02649
H20 H 0.25979 -0.01354 -0.00644
C13 C 0.2353(14) 0.280(2) -0.0170(7)
C14 C 0.2838(15) 0.4483(20) 0.0259(7)
H21 H 0.38972 0.43515 0.03120
C15 C 0.2490(14) 0.6004(17) -0.0254(7)
H22 H 0.30237 0.70352 -0.01876
H23 H 0.13456 0.62464 -0.03864
C16 C 0.2612(15) 0.5299(19) -0.0977(6)
H24 H 0.35199 0.57327 -0.11727
H25 H 0.17660 0.53501 -0.14364
C17 C 0.2822(14) 0.315(2) -0.0857(6)
H26 H 0.40218 0.29207 -0.07531
C18 C 0.0895(12) 0.246(2) -0.0472(7)
H27 H 0.04668 0.12808 -0.07397
H28 H 0.02833 0.35807 -0.07900
H29 H 0.02751 0.24814 -0.00047
C19 C 0.1083(12) 0.259(2) 0.1956(7)
H30 H 0.03349 0.35710 0.16358
H31 H 0.06401 0.27506 0.24899
H32 H 0.05989 0.12990 0.17890
C20 C 0.2423(14) 0.2180(19) -0.1585(7)
H33 H 0.13438 0.19542 -0.17062
C21 C 0.2953(15) 0.0204(18) -0.1502(8)
H34 H 0.25494 -0.06311 -0.11513
H35 H 0.40877 0.00975 -0.13615
H36 H 0.27119 -0.05972 -0.20129
C22 C 0.2993(12) 0.296(2) -0.2220(6)
H37 H 0.24570 0.42864 -0.22631
H38 H 0.40031 0.31629 -0.20767
C23 C 0.2424(14) 0.1979(20) -0.2888(7)
H39 H 0.31736 0.08949 -0.29247
H40 H 0.14710 0.15620 -0.29827
C24 C 0.245(3) 0.3085(20) -0.3517(9)
C25 C 0.3379(13) 0.3164(18) -0.4686(7)
H41 H 0.33214 0.46647 -0.45580
C26 C 0.2082(13) 0.2963(19) -0.5286(7)
C27 C -0.0171(13) 0.2386(17) -0.5753(7)
H42 H -0.10838 0.22882 -0.55243
H43 H 0.00636 0.10272 -0.58989
H44 H -0.02428 0.33063 -0.61306
C28 C 0.4612(13) 0.2517(19) -0.4835(7)
H45 H 0.47968 0.32922 -0.52914
H46 H 0.45253 0.11949 -0.49675
C29 C 0.5863(13) 0.288(2) -0.4231(7)
H47 H 0.59300 0.17460 -0.38765
H48 H 0.56951 0.40496 -0.39295
C30 C 0.7866(15) 0.5163(18) -0.4338(8)
H49 H 0.87508 0.56342 -0.45037
H50 H 0.78136 0.56470 -0.38322
H51 H 0.70083 0.61573 -0.47057
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
S1 C29 1.757 1_555 1_555
O1 H1 1.142 1_555 1_555
O2 C24 1.202 1_555 1_555
O3 C26 1.246 1_555 1_555
O4 C26 1.401 1_555 1_555
N1 H2 1.069 1_555 1_555
C1 H3 1.145 1_555 1_555
H4 C1 1.086 1_555 1_555
C2 C1 1.445 1_555 1_555
H5 C2 1.118 1_555 1_555
H6 C2 1.168 1_555 1_555
C3 O1 1.412 1_555 1_555
H7 C3 1.148 1_555 1_555
C4 C3 1.492 1_555 1_555
H8 C4 1.076 1_555 1_555
H9 C4 1.139 1_555 1_555
C5 C4 1.463 1_555 1_555
H10 C5 1.206 1_555 1_555
C6 C5 1.531 1_555 1_555
H11 C6 1.070 1_555 1_555
H12 C6 1.131 1_555 1_555
C7 C6 1.498 1_555 1_555
H13 C7 1.119 1_555 1_555
H14 C7 1.048 1_555 1_555
C8 C7 1.452 1_555 1_555
H15 C8 1.079 1_555 1_555
C9 C8 1.504 1_555 1_555
H16 C9 1.208 1_555 1_555
C10 C1 1.441 1_555 1_555
C11 C9 1.503 1_555 1_555
H17 C11 1.122 1_555 1_555
H18 C11 1.176 1_555 1_555
C12 C11 1.604 1_555 1_555
H19 C12 1.050 1_555 1_555
H20 C12 1.177 1_555 1_555
C13 C12 1.424 1_555 1_555
C14 C8 1.461 1_555 1_555
H21 C14 1.059 1_555 1_555
C15 C14 1.527 1_555 1_555
H22 C15 0.945 1_555 1_555
H23 C15 1.148 1_555 1_555
C16 C15 1.546 1_555 1_555
H24 C16 1.114 1_555 1_555
H25 C16 1.111 1_555 1_555
C17 C13 1.542 1_555 1_555
H26 C17 1.201 1_555 1_555
C18 C13 1.495 1_555 1_555
H27 C18 1.084 1_555 1_555
H28 C18 1.158 1_555 1_555
H29 C18 1.212 1_555 1_555
C19 C10 1.552 1_555 1_555
H30 C19 1.154 1_555 1_555
H31 C19 1.227 1_555 1_555
H32 C19 1.116 1_555 1_555
C20 C17 1.587 1_555 1_555
H33 C20 1.082 1_555 1_555
C21 C20 1.592 1_555 1_555
H34 C21 1.076 1_555 1_555
H35 C21 1.127 1_555 1_555
H36 C21 1.157 1_555 1_555
C22 C20 1.591 1_555 1_555
H37 C22 1.139 1_555 1_555
H38 C22 1.014 1_555 1_555
C23 C22 1.518 1_555 1_555
H39 C23 1.131 1_555 1_555
H40 C23 0.995 1_555 1_555
C24 N1 1.386 1_555 1_555
C25 N1 1.548 1_555 1_555
H41 C25 1.172 1_555 1_555
C26 C25 1.583 1_555 1_555
C27 O4 1.544 1_555 1_555
H42 C27 1.107 1_555 1_555
H43 C27 1.110 1_555 1_555
H44 C27 1.012 1_555 1_555
C28 C25 1.424 1_555 1_555
H45 C28 1.120 1_555 1_555
H46 C28 1.037 1_555 1_555
C29 C28 1.574 1_555 1_555
H47 C29 1.102 1_555 1_555
H48 C29 1.100 1_555 1_555
C30 S1 1.793 1_555 1_555
H49 C30 1.073 1_555 1_555
H50 C30 1.071 1_555 1_555
H51 C30 1.261 1_555 1_555
C2 C3 1.464 1_555 1_555
C5 C10 1.540 1_555 1_555
C9 C10 1.565 1_555 1_555
C13 C14 1.556 1_555 1_555
C16 C17 1.658 1_555 1_555
C23 C24 1.499 1_555 1_555
#END

data_CSD_CIF_FADDOE
_audit_creation_date 2002-06-14
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD FADDOE
_database_code_depnum_ccdc_archive 'CCDC 182643'
_chemical_formula_sum 'C9 H7 N1 O1 Se1'
_chemical_formula_moiety
;
C9 H7 N1 O1 Se1
;
_journal_coeditor_code "IUCr DN6021"
_journal_coden_Cambridge 1370
_journal_volume 58
_journal_year 2002
_journal_page_first o341
_journal_name_full 'Acta Crystallogr.,Sect.E:Struct.Rep.Online '
loop_
_publ_author_name
"L.Dupont"
"M.Messali"
"L.Christiaens"
_chemical_name_systematic
;
o-Methylselenobenzoyl cyanide
;
_cell_volume   1775.343
_exptl_crystal_colour 'yellow'
_exptl_crystal_density_diffrn 1.677
_exptl_special_details
;
potential antioxidant

;
_exptl_crystal_description 'prism'
_exptl_crystal_preparation 'toluene'
_diffrn_ambient_temperature 293
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.0415
_refine_ls_wR_factor_gt 0.0415
_symmetry_cell_setting orthorhombic
_symmetry_space_group_name_H-M 'C m c a'
_symmetry_Int_Tables_number 64
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2+x,1/2+y,z
3 x,1/2+y,1/2-z
4 x,1/2-y,1/2+z
5 -x,y,z
6 1/2+x,y,1/2-z
7 1/2+x,-y,1/2+z
8 1/2-x,1/2+y,z
9 -x,-y,-z
10 -1/2-x,-1/2-y,-z
11 -x,-1/2-y,-1/2+z
12 -x,-1/2+y,-1/2-z
13 x,-y,-z
14 -1/2-x,-y,-1/2+z
15 -1/2-x,y,-1/2-z
16 -1/2+x,-1/2-y,-z
_cell_length_a 6.8433(19)
_cell_length_b 15.585(9)
_cell_length_c 16.6460(12)
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 8
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
N 0.68
O 0.68
Se 1.22
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Se1 Se 0.00000 0.09438(4) 0.45132(3)
O1 O 0.00000 0.1952(2) 0.5863(2)
N1 N 0.00000 0.3958(3) 0.6510(3)
C1 C 0.00000 0.2081(3) 0.4125(3)
C2 C 0.00000 0.2265(4) 0.3304(3)
H1 H 0.00000 0.18160 0.29360
C3 C 0.00000 0.3098(4) 0.3028(3)
H2 H 0.00000 0.32050 0.24790
C4 C 0.00000 0.3766(4) 0.3554(4)
H3 H 0.00000 0.43270 0.33610
C5 C 0.00000 0.3620(4) 0.4361(3)
H4 H 0.00000 0.40820 0.47140
C6 C 0.00000 0.2779(3) 0.4665(3)
C7 C 0.00000 0.0321(4) 0.3510(3)
H5 H 0.00000 -0.02840 0.36170
H6 H 0.11450 0.04690 0.32070
H7 H -0.11450 0.04690 0.32070
C8 C 0.00000 0.2641(4) 0.5529(3)
C9 C 0.00000 0.3414(4) 0.6056(3)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Se1 C1 1.886 1_555 1_555
O1 C8 1.209 1_555 1_555
N1 C9 1.136 1_555 1_555
C1 C2 1.396 1_555 1_555
C2 H1 0.930 1_555 1_555
C3 C2 1.377 1_555 1_555
H2 C3 0.929 1_555 1_555
C4 C3 1.360 1_555 1_555
H3 C4 0.931 1_555 1_555
C5 C4 1.362 1_555 1_555
H4 C5 0.929 1_555 1_555
C6 C1 1.411 1_555 1_555
C7 Se1 1.932 1_555 1_555
H5 C7 0.960 1_555 1_555
H6 C7 0.960 1_555 1_555
H7 C7 0.960 1_555 1_555
C8 C6 1.454 1_555 1_555
C9 C8 1.490 1_555 1_555
C5 C6 1.405 1_555 1_555
#END

data_CSD_CIF_FAFHEB
_audit_creation_date 2011-03-15
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD FAFHEB
_database_code_depnum_ccdc_archive 'CCDC 765789'
_chemical_formula_sum 'C18 H71 Cl1 Ge6 N12 O50 V15'
_chemical_formula_moiety
;
2(C6 H20 N4 2+),C6 H21 N4 3+,H6 Ge6 O48 V15 6-,Cl1 1-,2(H2 O1)
;
_journal_coden_Cambridge 211
_journal_volume 63
_journal_year 2010
_journal_page_first 3373
_journal_name_full 'J.Coord.Chem. '
loop_
_publ_author_name
"Yuanzhe Gao"
"Yanqing Xu"
"Shan Li"
"Zhangang Han"
"Yu Cao"
"Fengyun Cui"
"Changwen Hu"
_chemical_name_systematic
;
bis((2-Aminoethyl)-bis(2-ammonioethyl)amine) (tris(2-ammonioethyl)amine) 
tetracosakis(μ₃-oxo)-tris(μ₂-oxo)-hexahydroxy-pentadecaoxo-hexa-germaniu
m-pentadeca-vanadium chloride dihydrate
;
_cell_volume   6993.931
_exptl_crystal_colour 'brown'
_exptl_crystal_density_diffrn 2.346
_exptl_crystal_description 'block'
_diffrn_ambient_temperature 296
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.049
_refine_ls_wR_factor_gt 0.049
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'C 2/c'
_symmetry_Int_Tables_number 15
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y,1/2-z
3 1/2+x,1/2+y,z
4 1/2-x,1/2+y,1/2-z
5 -x,-y,-z
6 x,-y,-1/2+z
7 -1/2-x,-1/2-y,-z
8 -1/2+x,-1/2-y,-1/2+z
_cell_length_a 12.8136(4)
_cell_length_b 23.7210(8)
_cell_length_c 23.2793(7)
_cell_angle_alpha 90
_cell_angle_beta 98.723(1)
_cell_angle_gamma 90
_cell_formula_units_Z 4
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
Cl 0.99
Ge 1.17
N 0.48
O 0.68
V 1.18
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Ge1 Ge 0.59985(4) 0.36851(2) 0.72495(2)
Ge2 Ge 0.83652(4) 0.14039(2) 0.82602(2)
Ge3 Ge 0.75023(4) 0.05021(2) 0.74223(2)
V1 V 0.76576(6) 0.27012(3) 0.78167(3)
V2 V 0.50000 0.02019(5) 0.75000
V3 V 0.65080(6) 0.19235(3) 0.89652(3)
V4 V 0.60876(6) 0.30481(3) 0.85870(3)
V5 V 0.61148(6) 0.26105(3) 0.63255(3)
V6 V 0.76710(6) 0.18481(3) 0.68629(3)
V7 V 0.59005(6) 0.10609(3) 0.63116(3)
V8 V 0.61880(6) 0.06945(3) 0.85980(3)
Cl1 Cl 0.50000 0.2025(2) 0.75000
C1 C 0.4374(7) 0.0934(4) 0.4538(4)
H1 H 0.38720 0.11350 0.47350
H2 H 0.48220 0.07110 0.48270
C2 C 0.3792(7) 0.0551(3) 0.4104(4)
H3 H 0.42950 0.03060 0.39540
H4 H 0.33310 0.03150 0.42950
C3 C 0.6048(6) 0.1161(4) 0.4216(4)
H5 H 0.65290 0.12570 0.45650
H6 H 0.60430 0.07530 0.41830
C4 C 0.6455(7) 0.1380(5) 0.3741(4)
H7 H 0.67590 0.17430 0.38640
H8 H 0.70410 0.11380 0.36840
C5 C 0.5103(6) 0.1851(3) 0.4657(3)
H9 H 0.50500 0.17470 0.50550
H10 H 0.57880 0.20240 0.46540
C6 C 0.4281(6) 0.2254(3) 0.4451(3)
H11 H 0.36000 0.20700 0.44240
H12 H 0.43690 0.23770 0.40640
C7 C 0.6335(18) 0.4807(11) 0.4952(9)
H13 H 0.69930 0.48970 0.51990
H14 H 0.63720 0.49640 0.45710
C8 C 0.6257(18) 0.4154(10) 0.4892(8)
H15 H 0.66740 0.39660 0.52200
H16? H 0.55310 0.40260 0.48570
C9 C 0.5703(17) 0.498(1) 0.5784(8)
H17 H 0.61440 0.52800 0.59700
H18 H 0.60940 0.46300 0.58490
C10 C 0.4593(17) 0.4935(10) 0.6087(9)
H19 H 0.40190 0.47330 0.58980
C11 C 0.5228(16) 0.5684(8) 0.4995(11)
H20? H 0.46320 0.58230 0.51650
H21 H 0.50520 0.57030 0.45750
C12 C 0.6203(15) 0.6033(10) 0.5200(11)
H22 H 0.61720 0.64060 0.50270
H23 H 0.63580 0.60600 0.56200
N1 N 0.5019(4) 0.1338(2) 0.4292(2)
N2 N 0.3176(5) 0.0830(3) 0.3628(3)
H24 H 0.28480 0.05760 0.33840
H25 H 0.27000 0.10490 0.37590
N3 N 0.5890(5) 0.1463(3) 0.3209(3)
H26 H 0.63070 0.16070 0.29730
H27 H 0.53620 0.17000 0.32360
H28 H 0.56290 0.11350 0.30660
N4 N 0.4292(4) 0.2758(2) 0.4836(2)
H29 H 0.37780 0.29930 0.46910
H30 H 0.49120 0.29320 0.48590
H31 H 0.41930 0.26490 0.51900
N5 N 0.5485(13) 0.5085(7) 0.5186(7)
N6 N 0.6918(16) 0.5655(9) 0.4956(9)
H32 H 0.75700 0.57940 0.50230
H33 H 0.67140 0.56230 0.45750
H34 H 0.69070 0.53170 0.51220
N7 N 0.4525(8) 0.5171(5) 0.6565(4)
H35 H 0.38840 0.51130 0.66570
H36 H 0.46340 0.55400 0.65350
H37 H 0.50090 0.50270 0.68410
N8 N 0.6699(12) 0.4058(8) 0.4346(6)
H38 H 0.67030 0.36900 0.42710
H39 H 0.73560 0.41900 0.43870
H40 H 0.63040 0.42360 0.40550
O1 O 0.8735(3) 0.30732(16) 0.79445(17)
O2 O 0.8236(14) 0.1989(9) 0.5325(5)
O3 O 0.50000 -0.0483(2) 0.75000
O4 O 0.7142(3) 0.19558(16) 0.96209(16)
O5 O 0.6549(3) 0.35087(16) 0.90701(16)
O6 O 0.6569(3) 0.28835(18) 0.57788(17)
O7 O 0.8715(3) 0.18521(19) 0.65509(18)
O8 O 0.6260(3) 0.07511(16) 0.57564(16)
O9 O 0.6629(3) 0.02398(17) 0.90909(17)
O10 O 0.6902(3) 0.41412(16) 0.70157(19)
O11 O 0.9445(3) 0.15654(16) 0.87784(15)
O12 O 0.7879(3) -0.01165(14) 0.71386(16)
O13 O 0.50000 0.4081(2) 0.75000
O14 O 0.8583(3) 0.07623(14) 0.79227(14)
O15 O 0.7264(3) 0.26233(14) 0.69913(14)
O16 O 0.8118(3) 0.19122(14) 0.77176(14)
O17 O 0.7132(2) 0.24813(14) 0.85125(14)
O18 O 0.6558(3) 0.32794(14) 0.78451(14)
O19 O 0.5232(3) 0.05022(14) 0.67620(15)
O20 O 0.6461(3) 0.04196(15) 0.78303(15)
O21 O 0.5377(2) 0.24726(14) 0.89532(14)
O22 O 0.6428(3) 0.18271(14) 0.63042(15)
O23 O 0.5511(3) 0.13131(14) 0.89179(15)
O24 O 0.5418(3) 0.32524(14) 0.66837(15)
O25 O 0.7274(2) 0.13085(13) 0.86117(15)
O26 O 0.7191(3) 0.10532(14) 0.69281(15)
Ge1A Ge 0.40015(4) 0.36851(2) 0.77505(2)
Ge2A Ge 0.16348(4) 0.14039(2) 0.67398(2)
Ge3A Ge 0.24977(4) 0.05021(2) 0.75777(2)
V1A V 0.23424(6) 0.27012(3) 0.71833(3)
V3A V 0.34920(6) 0.19235(3) 0.60348(3)
V4A V 0.39124(6) 0.30481(3) 0.64130(3)
V5A V 0.38852(6) 0.26105(3) 0.86745(3)
V6A V 0.23290(6) 0.18481(3) 0.81371(3)
V7A V 0.40995(6) 0.10609(3) 0.86884(3)
V8A V 0.38120(6) 0.06945(3) 0.64020(3)
O1A O 0.1265(3) 0.30732(16) 0.70555(17)
O4A O 0.2858(3) 0.19558(16) 0.53791(16)
O5A O 0.3451(3) 0.35087(16) 0.59299(16)
O6A O 0.3431(3) 0.28835(18) 0.92212(17)
O7A O 0.1285(3) 0.18521(19) 0.84491(18)
O8A O 0.3740(3) 0.07511(16) 0.92436(16)
O9A O 0.3371(3) 0.02398(17) 0.59091(17)
O10A O 0.3098(3) 0.41412(16) 0.79843(19)
O11A O 0.0555(3) 0.15654(16) 0.62216(15)
O12A O 0.2121(3) -0.01165(14) 0.78614(16)
O14A O 0.1417(3) 0.07623(14) 0.70773(14)
O15A O 0.2736(3) 0.26233(14) 0.80087(14)
O16A O 0.1882(3) 0.19122(14) 0.72824(14)
O17A O 0.2868(2) 0.24813(14) 0.64875(14)
O18A O 0.3442(3) 0.32794(14) 0.71549(14)
O19A O 0.4768(3) 0.05022(14) 0.82380(15)
O20A O 0.3539(3) 0.04196(15) 0.71697(15)
O21A O 0.4623(2) 0.24726(14) 0.60468(14)
O22A O 0.3572(3) 0.18271(14) 0.86958(15)
O23A O 0.4489(3) 0.13131(14) 0.60821(15)
O24A O 0.4582(3) 0.32524(14) 0.83163(15)
O25A O 0.2726(2) 0.13085(13) 0.63883(15)
O26A O 0.2809(3) 0.10532(14) 0.80719(15)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Ge1 O10 1.732 1_555 1_555
Ge2 O11 1.735 1_555 1_555
Ge3 O12 1.709 1_555 1_555
V1 O1 1.627 1_555 1_555
V2 O3 1.625 1_555 1_555
V3 O4 1.619 1_555 1_555
V4 O5 1.614 1_555 1_555
V5 O6 1.613 1_555 1_555
V6 O7 1.616 1_555 1_555
V7 O8 1.613 1_555 1_555
V8 O9 1.613 1_555 1_555
C1 H1 0.970 1_555 1_555
H2 C1 0.972 1_555 1_555
C2 C1 1.474 1_555 1_555
H3 C2 0.971 1_555 1_555
H4 C2 0.969 1_555 1_555
C3 H5 0.969 1_555 1_555
H6 C3 0.971 1_555 1_555
C4 C3 1.393 1_555 1_555
H7 C4 0.970 1_555 1_555
H8 C4 0.970 1_555 1_555
C5 H9 0.971 1_555 1_555
H10 C5 0.970 1_555 1_555
C6 C5 1.449 1_555 1_555
H11 C6 0.969 1_555 1_555
H12 C6 0.970 1_555 1_555
C7 H13 0.970 1_555 1_555
H14 C7 0.970 1_555 1_555
C8 C7 1.557 1_555 1_555
H15 C8 0.971 1_555 1_555
C9 H17 0.969 1_555 1_555
H18 C9 0.970 1_555 1_555
C10 C9 1.684 1_555 1_555
H19 C10 0.931 1_555 1_555
C11 H21 0.971 1_555 1_555
C12 C11 1.514 1_555 1_555
H22 C12 0.970 1_555 1_555
H23 C12 0.970 1_555 1_555
N1 C1 1.440 1_555 1_555
N2 C2 1.423 1_555 1_555
H24 N2 0.889 1_555 1_555
H25 N2 0.890 1_555 1_555
N3 C4 1.351 1_555 1_555
H26 N3 0.891 1_555 1_555
H27 N3 0.889 1_555 1_555
H28 N3 0.891 1_555 1_555
N4 C6 1.493 1_555 1_555
H29 N4 0.889 1_555 1_555
H30 N4 0.890 1_555 1_555
H31 N4 0.891 1_555 1_555
N5 C7 1.448 1_555 1_555
N6 C12 1.457 1_555 1_555
H32 N6 0.890 1_555 1_555
H33 N6 0.889 1_555 1_555
H34 N6 0.891 1_555 1_555
N7 C10 1.260 1_555 1_555
H35 N7 0.890 1_555 1_555
H36 N7 0.891 1_555 1_555
H37 N7 0.891 1_555 1_555
N8 C8 1.485 1_555 1_555
H38 N8 0.890 1_555 1_555
H39 N8 0.890 1_555 1_555
H40 N8 0.888 1_555 1_555
O13 Ge1 1.756 1_555 1_555
O14 Ge2 1.754 1_555 1_555
O15 V1 1.920 1_555 1_555
O16 Ge2 1.740 1_555 1_555
O17 V1 1.918 1_555 1_555
O18 Ge1 1.750 1_555 1_555
O19 V2 1.924 1_555 1_555
O20 Ge3 1.762 1_555 1_555
O21 V3 1.946 1_555 1_555
O22 V5 1.903 1_555 1_555
O23 V3 1.923 1_555 1_555
O24 Ge1 1.745 1_555 1_555
O25 Ge2 1.739 1_555 1_555
O26 Ge3 1.747 1_555 1_555
Ge1A O13 1.756 1_555 1_555
Ge2A O11A 1.735 1_555 1_555
Ge3A O12A 1.709 1_555 1_555
V1A O1A 1.627 1_555 1_555
V3A O4A 1.619 1_555 1_555
V4A O24 1.996 1_555 1_555
V5A O21 1.951 1_555 1_555
V6A O7A 1.616 1_555 1_555
V7A O23 1.903 1_555 1_555
V8A O19 1.939 1_555 1_555
O5A V4A 1.614 1_555 1_555
O6A V5A 1.613 1_555 1_555
O8A V7A 1.613 1_555 1_555
O9A V8A 1.613 1_555 1_555
O10A Ge1A 1.732 1_555 1_555
O14A Ge2A 1.754 1_555 1_555
O15A V1A 1.920 1_555 1_555
O16A Ge2A 1.740 1_555 1_555
O17A V1A 1.918 1_555 1_555
O18A Ge1A 1.750 1_555 1_555
O19A V2 1.924 1_555 1_555
O20A V2 1.981 1_555 1_555
O21A V5 1.951 1_555 1_555
O22A V5A 1.903 1_555 1_555
O23A V7 1.903 1_555 1_555
O24A V4 1.996 1_555 1_555
O25A Ge2A 1.739 1_555 1_555
O26A Ge3A 1.747 1_555 1_555
Ge3 O14 1.779 1_555 1_555
V1 O16 1.986 1_555 1_555
V1 O18 1.975 1_555 1_555
V2 O20 1.981 1_555 1_555
V3 O17 1.938 1_555 1_555
V3 O25 2.003 1_555 1_555
V4 O17 1.923 1_555 1_555
V4 O18 1.991 1_555 1_555
V4 O21 1.912 1_555 1_555
V5 O15 1.970 1_555 1_555
V5 O24 2.009 1_555 1_555
V6 O15 1.947 1_555 1_555
V6 O16 1.991 1_555 1_555
V6 O22 1.898 1_555 1_555
V6 O26 1.996 1_555 1_555
V7 O19 1.965 1_555 1_555
V7 O22 1.940 1_555 1_555
V7 O26 2.019 1_555 1_555
V8 O20 1.983 1_555 1_555
V8 O23 1.912 1_555 1_555
V8 O25 2.011 1_555 1_555
V8 O19A 1.939 1_555 1_555
C3 N1 1.420 1_555 1_555
C5 N1 1.479 1_555 1_555
C9 N5 1.400 1_555 1_555
C11 N5 1.510 1_555 1_555
Ge1A O24A 1.745 1_555 1_555
Ge3A O14A 1.779 1_555 1_555
Ge3A O20A 1.762 1_555 1_555
V1A O16A 1.986 1_555 1_555
V1A O18A 1.975 1_555 1_555
V3A O17A 1.938 1_555 1_555
V3A O21A 1.946 1_555 1_555
V3A O23A 1.923 1_555 1_555
V3A O25A 2.003 1_555 1_555
V4A O17A 1.923 1_555 1_555
V4A O18A 1.991 1_555 1_555
V4A O21A 1.912 1_555 1_555
V5A O15A 1.970 1_555 1_555
V5A O24A 2.009 1_555 1_555
V6A O15A 1.947 1_555 1_555
V6A O16A 1.991 1_555 1_555
V6A O22A 1.898 1_555 1_555
V6A O26A 1.996 1_555 1_555
V7A O19A 1.965 1_555 1_555
V7A O22A 1.940 1_555 1_555
V7A O26A 2.019 1_555 1_555
V8A O20A 1.983 1_555 1_555
V8A O23A 1.912 1_555 1_555
V8A O25A 2.011 1_555 1_555
#END

data_CSD_CIF_FAYTIJ
_audit_creation_date 2005-04-29
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD FAYTIJ
_database_code_depnum_ccdc_archive 'CCDC 249444'
_chemical_formula_sum 'C29.73 H54.92 N4 O19.73 Si1'
_chemical_formula_moiety
;
4(C4 H10 N1 O1 1+),C12 H8 O14 Si1 4-,1.73(C1 H4 O1)
;
_journal_coden_Cambridge 29
_journal_volume 630
_journal_year 2004
_journal_page_first 2006
_journal_name_full 'Z.Anorg.Allg.Chem. '
loop_
_publ_author_name
"R.Tacke"
"R.Bertermann"
"C.Burschka"
"S.Dragota"
_chemical_name_systematic
;
tetrakis(Morpholinium) rac-bis(citrato-O,O',O'')silicate methanol solvate
;
_chemical_melting_point 465.15
_cell_volume   1898.189
_exptl_crystal_colour 'colorless'
_exptl_crystal_density_diffrn 1.421
_exptl_crystal_description 'column'
_diffrn_ambient_temperature 173
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.0419
_refine_ls_wR_factor_gt 0.0419
_symmetry_cell_setting triclinic
_symmetry_space_group_name_H-M 'P -1'
_symmetry_Int_Tables_number 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,-z
_cell_length_a 12.3633(12)
_cell_length_b 12.3871(12)
_cell_length_c 13.3526(11)
_cell_angle_alpha 69.329(10)
_cell_angle_beta 84.253(11)
_cell_angle_gamma 83.934(12)
_cell_formula_units_Z 2
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
N 0.68
O 0.68
Si 1.20
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si1 Si 0.32016(4) 0.46031(4) 0.20129(4)
O1 O 0.29482(10) 0.30922(10) 0.27566(11)
O2 O 0.19835(9) 0.49903(10) 0.25783(10)
O3 O 0.2577(1) 0.45547(11) 0.08773(11)
O4 O 0.34249(10) 0.6126(1) 0.12663(11)
O5 O 0.44251(10) 0.41439(10) 0.15149(11)
O6 O 0.38904(10) 0.46861(10) 0.31167(10)
O7 O 0.15394(11) 0.20113(11) 0.34532(13)
O8 O 0.12851(12) 0.43007(13) -0.00277(12)
O9 O 0.18415(10) 0.36403(12) 0.48768(12)
O10 O 0.01412(11) 0.34695(13) 0.55958(12)
O11 O 0.43468(11) 0.75850(11) 0.02303(13)
O12 O 0.55716(11) 0.48923(11) 0.34838(12)
O13 O 0.54937(11) 0.22922(12) 0.32934(12)
O14 O 0.67591(13) 0.17796(12) 0.22162(14)
C1 C 0.19133(15) 0.29569(15) 0.30571(16)
C2 C 0.12360(14) 0.41232(15) 0.27819(16)
C3 C 0.07200(15) 0.43404(17) 0.17199(16)
H1 H 0.02400 0.37140 0.18200
H2 H 0.02590 0.50790 0.15370
C4 C 0.15519(15) 0.43954(15) 0.07903(16)
C5 C 0.43454(15) 0.65590(15) 0.08225(16)
C6 C 0.54170(14) 0.58193(15) 0.10130(16)
H3 H 0.59280 0.62060 0.12770
H4 H 0.57390 0.57660 0.03210
C7 C 0.53007(14) 0.45886(15) 0.18240(16)
C8 C 0.49562(14) 0.47114(14) 0.29113(16)
C9 C 0.03897(14) 0.41179(16) 0.36904(16)
H5 H -0.01840 0.36130 0.37020
H6 H 0.00430 0.49120 0.35390
C10 C 0.08346(15) 0.37063(15) 0.47999(16)
C11 C 0.63380(14) 0.38024(15) 0.18443(17)
H7 H 0.69140 0.40710 0.21440
H8 H 0.65890 0.38630 0.11000
C12 C 0.61779(15) 0.25286(15) 0.25127(16)
O15 O 0.71866(12) 0.17664(13) 0.58604(13)
C13 C 0.78852(18) 0.26263(19) 0.70077(18)
H9 H 0.71660 0.26420 0.74030
H10 H 0.84590 0.25280 0.75060
C14 C 0.80031(19) 0.16333(19) 0.6589(2)
H11 H 0.87350 0.16040 0.62180
H12 H 0.79360 0.08950 0.71960
C15 C 0.73332(17) 0.27943(18) 0.49461(18)
H13 H 0.67900 0.28650 0.44250
H14 H 0.80690 0.27360 0.45920
C16 C 0.72062(17) 0.38600(18) 0.52620(19)
H15 H 0.73490 0.45520 0.46230
H16 H 0.64510 0.39630 0.55580
N1 N 0.79874(14) 0.37333(15) 0.60811(15)
H17 H 0.870(2) 0.3733(19) 0.578(2)
H18 H 0.7879(19) 0.434(2) 0.634(2)
O16 O 0.35449(13) 0.13680(12) 0.71136(12)
C17 C 0.44723(16) 0.27510(17) 0.55969(17)
H19 H 0.46200 0.35770 0.52710
H20 H 0.51780 0.22850 0.57370
C18 C 0.37855(18) 0.25530(18) 0.66303(18)
H21 H 0.41770 0.27740 0.71320
H22 H 0.30960 0.30500 0.64890
C19 C 0.29385(18) 0.10454(18) 0.64171(19)
H23 H 0.22410 0.15300 0.62930
H24 H 0.27670 0.02280 0.67670
C20 C 0.35661(18) 0.11909(17) 0.53554(18)
H25 H 0.42290 0.06510 0.54680
H26 H 0.31110 0.10060 0.48760
N2 N 0.38802(14) 0.24094(14) 0.48456(15)
H27 H 0.434(2) 0.2483(19) 0.423(2)
H28 H 0.328(2) 0.291(2) 0.468(2)
O17 O 0.33709(13) -0.01029(12) 0.10900(14)
C21 C 0.43928(18) 0.05223(17) 0.22306(18)
H29 H 0.38470 0.02750 0.28470
H30 H 0.51190 0.04420 0.25120
C22 C 0.4394(2) -0.02244(18) 0.1547(2)
H31 H 0.49780 -0.00060 0.09640
H32 H 0.45560 -0.10450 0.19920
C23 C 0.31186(19) 0.10674(17) 0.04327(19)
H33 H 0.24090 0.11310 0.01250
H34 H 0.36820 0.13010 -0.01680
C24 C 0.30651(16) 0.18725(17) 0.10628(18)
H35 H 0.29200 0.26820 0.05810
H36 H 0.24630 0.16840 0.16300
N3 N 0.41203(14) 0.17477(14) 0.15587(16)
H37 H 0.4082(19) 0.219(2) 0.197(2)
H38 H 0.463(2) 0.1995(19) 0.101(2)
O18 O 1.00254(14) 0.08663(17) 0.09048(16)
C25 C 0.9733(3) 0.1958(3) 0.0955(3)
H39 H 1.03910 0.23970 0.07960
H40 H 0.94420 0.18790 0.16940
C26 C 0.8921(3) 0.2602(2) 0.0210(3)
H41 H 0.92230 0.27290 -0.05340
H42 H 0.87310 0.33680 0.02850
N4 N 0.79385(19) 0.1964(3) 0.0424(2)
H43 H 0.74700 0.23210 -0.01100
H44 H 0.75860 0.19630 0.10650
C27 C 0.8243(2) 0.0754(4) 0.0473(4)
H45 H 0.75960 0.02970 0.07220
H46 H 0.84950 0.07490 -0.02530
C28 C 0.9092(3) 0.0236(2) 0.1191(4)
H47 H 0.88130 0.01830 0.19270
H48 H 0.92950 -0.05600 0.11950
O19 O 0.04011(15) 0.27544(17) 0.77577(15)
H49 H 0.04580 0.28910 0.70930
C29 C 0.1342(2) 0.3045(3) 0.8069(2)
H50 H 0.15540 0.37910 0.75560
H51 H 0.19340 0.24480 0.80840
H52 H 0.12010 0.31000 0.87850
C30 C 0.0825(8) 0.9594(6) 0.5605(7)
H53 H 0.05150 1.01280 0.59710
H54 H 0.04780 0.97810 0.49290
H55 H 0.16110 0.96690 0.54550
O20 O 0.0634(3) 0.8424(4) 0.6280(4)
H56 H -0.00310 0.83250 0.63110
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Si1 O1 1.827 1_555 1_555
O1 C1 1.312 1_555 1_555
O2 Si1 1.716 1_555 1_555
O3 Si1 1.791 1_555 1_555
O4 Si1 1.832 1_555 1_555
O5 Si1 1.714 1_555 1_555
O6 Si1 1.812 1_555 1_555
O7 C1 1.222 1_555 1_555
O8 C4 1.219 1_555 1_555
O9 C10 1.251 1_555 1_555
O10 C10 1.265 1_555 1_555
O11 C5 1.237 1_555 1_555
O12 C8 1.219 1_555 1_555
O13 C12 1.244 1_555 1_555
O14 C12 1.263 1_555 1_555
C1 C2 1.534 1_555 1_555
C2 O2 1.427 1_555 1_555
C3 C2 1.538 1_555 1_555
H1 C3 0.990 1_555 1_555
H2 C3 0.991 1_555 1_555
C4 O3 1.326 1_555 1_555
C5 O4 1.305 1_555 1_555
C6 C5 1.519 1_555 1_555
H3 C6 0.990 1_555 1_555
H4 C6 0.990 1_555 1_555
C7 O5 1.422 1_555 1_555
C8 O6 1.320 1_555 1_555
C9 C2 1.519 1_555 1_555
H5 C9 0.990 1_555 1_555
H6 C9 0.990 1_555 1_555
C10 C9 1.526 1_555 1_555
C11 C7 1.523 1_555 1_555
H7 C11 0.990 1_555 1_555
H8 C11 0.990 1_555 1_555
C12 C11 1.537 1_555 1_555
O15 C14 1.429 1_555 1_555
C13 H9 0.990 1_555 1_555
H10 C13 0.990 1_555 1_555
C14 C13 1.509 1_555 1_555
H11 C14 0.991 1_555 1_555
H12 C14 0.990 1_555 1_555
C15 O15 1.432 1_555 1_555
H13 C15 0.990 1_555 1_555
H14 C15 0.990 1_555 1_555
C16 C15 1.510 1_555 1_555
H15 C16 0.990 1_555 1_555
H16 C16 0.990 1_555 1_555
N1 C13 1.495 1_555 1_555
H17 N1 0.931 1_555 1_555
H18 N1 0.925 1_555 1_555
O16 C18 1.430 1_555 1_555
C17 H19 0.989 1_555 1_555
H20 C17 0.990 1_555 1_555
C18 C17 1.502 1_555 1_555
H21 C18 0.990 1_555 1_555
H22 C18 0.990 1_555 1_555
C19 O16 1.432 1_555 1_555
H23 C19 0.990 1_555 1_555
H24 C19 0.990 1_555 1_555
C20 C19 1.508 1_555 1_555
H25 C20 0.990 1_555 1_555
H26 C20 0.991 1_555 1_555
N2 C17 1.494 1_555 1_555
H27 N2 0.934 1_555 1_555
H28 N2 0.907 1_555 1_555
O17 C22 1.430 1_555 1_555
C21 H29 0.990 1_555 1_555
H30 C21 0.990 1_555 1_555
C22 C21 1.511 1_555 1_555
H31 C22 0.990 1_555 1_555
H32 C22 0.990 1_555 1_555
C23 O17 1.425 1_555 1_555
H33 C23 0.990 1_555 1_555
H34 C23 0.989 1_555 1_555
C24 C23 1.508 1_555 1_555
H35 C24 0.991 1_555 1_555
H36 C24 0.991 1_555 1_555
N3 C21 1.488 1_555 1_555
H37 N3 0.898 1_555 1_555
H38 N3 0.904 1_555 1_555
O18 C25 1.386 1_555 1_555
C25 H39 0.990 1_555 1_555
H40 C25 0.990 1_555 1_555
C26 C25 1.451 1_555 1_555
H41 C26 0.989 1_555 1_555
H42 C26 0.990 1_555 1_555
N4 C26 1.468 1_555 1_555
H43 N4 0.919 1_555 1_555
H44 N4 0.920 1_555 1_555
C27 N4 1.486 1_555 1_555
H45 C27 0.990 1_555 1_555
H46 C27 0.990 1_555 1_555
C28 O18 1.407 1_555 1_555
H47 C28 0.990 1_555 1_555
H48 C28 0.990 1_555 1_555
O19 H49 0.840 1_555 1_555
C29 O19 1.395 1_555 1_555
H50 C29 0.980 1_555 1_555
H51 C29 0.980 1_555 1_555
H52 C29 0.979 1_555 1_555
C30 H53 0.980 1_555 1_555
H54 C30 0.981 1_555 1_555
H55 C30 0.980 1_555 1_555
O20 C30 1.441 1_555 1_555
H56 O20 0.839 1_555 1_555
C3 C4 1.517 1_555 1_555
C6 C7 1.539 1_555 1_555
C7 C8 1.527 1_555 1_555
C16 N1 1.487 1_555 1_555
C20 N2 1.496 1_555 1_555
C24 N3 1.491 1_555 1_555
C27 C28 1.434 1_555 1_555
#END

data_CSD_CIF_FERRAV
_audit_creation_date 1999-07-29
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD FERRAV
_database_code_depnum_ccdc_archive 'CCDC 105670'
_database_code_depnum_ccdc_fiz 'CSD 408890'
_chemical_formula_sum 'C54 H36 Mn5 N1 O16 P2 Te3'
_chemical_formula_moiety
;
C36 H30 N1 P2 1+,C18 H6 Mn5 O16 Te3 1-
;
_journal_coden_Cambridge 179
_journal_volume 38
_journal_year 1999
_journal_page_first 1252
_journal_name_full 'Angew.Chem.,Int.Ed. '
loop_
_publ_author_name
"Minghuey Shieh"
"Horng-Sun Chen"
"Huey-Yea Yang"
"Chuen-Her Ueng"
_chemical_name_systematic
;
(bis(Triphenylphosphino)iminium) 
(μ₅-tellurido)-(μ₄-tellurido)-hexadecacarbonyl-dimethyltellurido-penta-m
anganese
;
_cell_volume   3026.932
_exptl_crystal_colour 'black'
_exptl_crystal_density_diffrn 1.837
_exptl_special_details
;
z(C5B) is 0.075, not 0.065

;
_exptl_crystal_description 'prism'
_exptl_crystal_preparation 'dichloromethane/hexane'
_diffrn_ambient_temperature ?
_diffrn_special_details
;
The study was carried out at room temperature,in the range 283-303K

;
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.046
_refine_ls_wR_factor_gt 0.046
_symmetry_cell_setting triclinic
_symmetry_space_group_name_H-M 'P -1'
_symmetry_Int_Tables_number 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,-z
_cell_length_a 11.491(4)
_cell_length_b 16.581(5)
_cell_length_c 18.032(4)
_cell_angle_alpha 112.20(3)
_cell_angle_beta 105.19(3)
_cell_angle_gamma 92.86(3)
_cell_formula_units_Z 2
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
Mn 1.35
N 0.68
O 0.68
P 1.05
Te 1.47
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Te1 Te 0.87027(9) 0.88301(7) 0.22994(8)
Te2 Te 0.5813(1) 0.80480(8) 0.20337(8)
Te3 Te 1.1291(1) 0.77405(8) 0.18367(9)
Mn1 Mn 0.6673(3) 0.9045(2) 0.1392(2)
Mn2 Mn 0.7354(2) 0.7360(2) 0.1199(2)
Mn3 Mn 0.7889(2) 0.7834(2) 0.2937(2)
Mn4 Mn 0.7260(3) 0.9534(2) 0.3151(2)
Mn5 Mn 1.1001(2) 0.9389(2) 0.2491(2)
P1 P 0.2895(4) 0.5001(3) 0.2980(3)
P2 P 0.0944(4) 0.3764(3) 0.2956(3)
O1 O 0.597(1) 0.803(1) -0.0431(9)
O2 O 0.792(1) 1.047(1) 0.119(1)
O3 O 0.436(1) 0.969(1) 0.104(1)
O4 O 0.530(1) 0.6085(8) -0.0123(8)
O5 O 0.870(1) 0.722(1) 0.0021(9)
O6 O 0.852(1) 0.5924(8) 0.1450(9)
O7 O 0.677(1) 0.6173(9) 0.2824(9)
O8 O 0.786(1) 0.861(1) 0.4680(9)
O9 O 1.030(1) 0.736(1) 0.349(1)
O10 O 0.566(1) 0.976(1) 0.4225(9)
O11 O 0.926(1) 1.076(1) 0.452(1)
O12 O 0.660(2) 1.112(1) 0.294(1)
O13 O 1.180(1) 0.934(1) 0.4185(9)
O14 O 1.046(1) 1.1187(9) 0.319(1)
O15 O 1.357(1) 0.9930(9) 0.272(1)
O16 O 1.022(2) 0.937(1) 0.077(1)
N1 N 0.165(1) 0.4651(9) 0.3052(9)
C1 C 0.630(2) 0.834(1) 0.028(1)
C2 C 0.739(2) 0.991(1) 0.128(2)
C3 C 0.528(2) 0.945(1) 0.123(1)
C4 C 0.610(2) 0.661(1) 0.041(1)
C5 C 0.813(2) 0.729(1) 0.048(1)
C6 C 0.804(2) 0.651(1) 0.146(1)
C7 C 0.718(2) 0.681(1) 0.285(1)
C8 C 0.787(2) 0.844(2) 0.402(1)
C9 C 0.937(2) 0.755(1) 0.326(1)
C10 C 0.631(2) 0.965(1) 0.379(1)
C11 C 0.850(2) 1.023(1) 0.400(1)
C12 C 0.682(2) 1.046(2) 0.291(2)
C13 C 1.147(2) 0.936(1) 0.355(1)
C14 C 1.068(2) 1.047(1) 0.292(1)
C15 C 1.255(2) 0.972(1) 0.261(1)
C16 C 1.052(2) 0.935(1) 0.140(2)
C17 C 1.210(2) 0.770(1) 0.089(1)
C18 C 1.293(1) 0.770(1) 0.273(1)
C19 C 0.344(2) 0.607(1) 0.379(1)
C20 C 0.271(2) 0.657(1) 0.418(1)
C21 C 0.310(2) 0.743(1) 0.474(1)
C22 C 0.429(2) 0.782(1) 0.497(1)
C23 C 0.510(2) 0.732(1) 0.460(1)
C24 C 0.468(2) 0.646(1) 0.402(1)
C25 C 0.270(2) 0.512(1) 0.200(1)
C26 C 0.369(2) 0.539(1) 0.183(1)
C27 C 0.356(3) 0.553(2) 0.110(2)
C28 C 0.237(4) 0.538(2) 0.057(2)
C29 C 0.148(3) 0.511(3) 0.075(2)
C30 C 0.156(2) 0.500(2) 0.148(2)
C31 C 0.407(2) 0.435(1) 0.307(1)
C32 C 0.434(2) 0.375(1) 0.240(1)
C33 C 0.521(2) 0.321(1) 0.250(1)
C34 C 0.580(2) 0.327(1) 0.329(1)
C35 C 0.552(2) 0.384(1) 0.396(1)
C36 C 0.466(2) 0.438(1) 0.387(1)
C37 C 0.161(1) 0.280(1) 0.253(1)
C38 C 0.143(2) 0.238(1) 0.169(1)
C39 C 0.197(2) 0.167(1) 0.133(1)
C40 C 0.281(2) 0.142(1) 0.188(2)
C41 C 0.305(2) 0.185(1) 0.273(2)
C42 C 0.244(2) 0.253(1) 0.308(1)
C43 C -0.062(1) 0.354(1) 0.224(1)
C44 C -0.125(2) 0.270(1) 0.186(1)
C45 C -0.243(2) 0.253(1) 0.133(2)
C46 C -0.294(2) 0.321(2) 0.121(1)
C47 C -0.233(2) 0.405(1) 0.157(1)
C48 C -0.114(2) 0.424(1) 0.211(1)
C49 C 0.086(2) 0.385(1) 0.396(1)
C50 C 0.013(2) 0.322(1) 0.404(1)
C51 C 0.011(2) 0.328(2) 0.481(2)
C52 C 0.078(2) 0.395(2) 0.548(2)
C53 C 0.149(2) 0.461(2) 0.542(2)
C54 C 0.152(2) 0.454(2) 0.467(2)
H1 H 1.27900 0.83000 0.11300
H2 H 1.25600 0.71400 0.07400
H3 H 1.14300 0.76700 0.03400
H4 H 1.26800 0.74300 0.31300
H5 H 1.35200 0.72900 0.23900
H6 H 1.34100 0.83700 0.31100
H7 H 0.18500 0.63300 0.40400
H8 H 0.25400 0.77900 0.50000
H9 H 0.46100 0.84300 0.53900
H10 H 0.59700 0.75800 0.47600
H11 H 0.52400 0.61100 0.37600
H12 H 0.45200 0.54700 0.22200
H13 H 0.43200 0.57300 0.10000
H14 H 0.23100 0.54500 0.00400
H15 H 0.06500 0.50600 0.03600
H16 H 0.08200 0.48600 0.16300
H17 H 0.39000 0.36800 0.18300
H18 H 0.54200 0.28000 0.20100
H19 H 0.64300 0.28900 0.33700
H20 H 0.59400 0.38700 0.45200
H21 H 0.44700 0.47800 0.43700
H22 H 0.08500 0.25800 0.13000
H23 H 0.18000 0.13500 0.07400
H24 H 0.32700 0.09400 0.16800
H25 H 0.36400 0.16800 0.31400
H26 H 0.26100 0.28400 0.37000
H27 H -0.08700 0.22200 0.19500
H28 H -0.29100 0.19300 0.10500
H29 H -0.37800 0.30900 0.08500
H30 H -0.27100 0.45100 0.14500
H31 H -0.06800 0.48300 0.23800
H32 H -0.04100 0.27300 0.35200
H33 H -0.04000 0.28300 0.48600
H34 H 0.07900 0.39800 0.60500
H35 H 0.20300 0.50800 0.59500
H36 H 0.20500 0.50100 0.46500
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Te1 Mn1 2.601 1_555 1_555
Te2 Mn1 2.632 1_555 1_555
Te3 Mn5 2.614 1_555 1_555
Mn1 Mn2 2.858 1_555 1_555
Mn2 Te1 2.576 1_555 1_555
Mn3 Te1 2.602 1_555 1_555
Mn4 Te1 2.577 1_555 1_555
Mn5 Te1 2.644 1_555 1_555
P1 N1 1.572 1_555 1_555
P2 N1 1.570 1_555 1_555
O1 C1 1.131 1_555 1_555
O2 C2 1.170 1_555 1_555
O3 C3 1.161 1_555 1_555
O4 C4 1.163 1_555 1_555
O5 C5 1.160 1_555 1_555
O6 C6 1.138 1_555 1_555
O7 C7 1.114 1_555 1_555
O8 C8 1.118 1_555 1_555
O9 C9 1.146 1_555 1_555
O10 C10 1.191 1_555 1_555
O11 C11 1.134 1_555 1_555
O12 C12 1.120 1_555 1_555
O13 C13 1.122 1_555 1_555
O14 C14 1.171 1_555 1_555
O15 C15 1.149 1_555 1_555
O16 C16 1.111 1_555 1_555
C1 Mn1 1.816 1_555 1_555
C2 Mn1 1.722 1_555 1_555
C3 Mn1 1.763 1_555 1_555
C4 Mn2 1.748 1_555 1_555
C5 Mn2 1.730 1_555 1_555
C6 Mn2 1.802 1_555 1_555
C7 Mn3 1.779 1_555 1_555
C8 Mn3 1.835 1_555 1_555
C9 Mn3 1.796 1_555 1_555
C10 Mn4 1.752 1_555 1_555
C11 Mn4 1.750 1_555 1_555
C12 Mn4 1.808 1_555 1_555
C13 Mn5 1.863 1_555 1_555
C14 Mn5 1.765 1_555 1_555
C15 Mn5 1.769 1_555 1_555
C16 Mn5 1.874 1_555 1_555
C17 Te3 2.129 1_555 1_555
C18 Te3 2.157 1_555 1_555
C19 P1 1.767 1_555 1_555
C20 C19 1.350 1_555 1_555
C21 C20 1.366 1_555 1_555
C22 C21 1.368 1_555 1_555
C23 C22 1.408 1_555 1_555
C24 C19 1.420 1_555 1_555
C25 P1 1.809 1_555 1_555
C26 C25 1.351 1_555 1_555
C27 C26 1.393 1_555 1_555
C28 C27 1.395 1_555 1_555
C29 C28 1.261 1_555 1_555
C30 C25 1.351 1_555 1_555
C31 P1 1.783 1_555 1_555
C32 C31 1.365 1_555 1_555
C33 C32 1.397 1_555 1_555
C34 C33 1.371 1_555 1_555
C35 C34 1.352 1_555 1_555
C36 C31 1.405 1_555 1_555
C37 P2 1.798 1_555 1_555
C38 C37 1.359 1_555 1_555
C39 C38 1.378 1_555 1_555
C40 C39 1.391 1_555 1_555
C41 C40 1.366 1_555 1_555
C42 C37 1.406 1_555 1_555
C43 P2 1.841 1_555 1_555
C44 C43 1.361 1_555 1_555
C45 C44 1.382 1_555 1_555
C46 C45 1.358 1_555 1_555
C47 C46 1.354 1_555 1_555
C48 C43 1.400 1_555 1_555
C49 P2 1.790 1_555 1_555
C50 C49 1.380 1_555 1_555
C51 C50 1.360 1_555 1_555
C52 C51 1.304 1_555 1_555
C53 C52 1.386 1_555 1_555
C54 C49 1.349 1_555 1_555
H1 C17 1.105 1_555 1_555
H2 C17 1.072 1_555 1_555
H3 C17 1.067 1_555 1_555
H4 C18 1.069 1_555 1_555
H5 C18 1.116 1_555 1_555
H6 C18 1.083 1_555 1_555
H7 C20 0.976 1_555 1_555
H8 C21 0.987 1_555 1_555
H9 C22 0.985 1_555 1_555
H10 C23 0.990 1_555 1_555
H11 C24 0.980 1_555 1_555
H12 C26 0.994 1_555 1_555
H13 C27 1.002 1_555 1_555
H14 C28 0.991 1_555 1_555
H15 C29 1.004 1_555 1_555
H16 C30 0.999 1_555 1_555
H17 C32 0.978 1_555 1_555
H18 C33 0.988 1_555 1_555
H19 C34 1.001 1_555 1_555
H20 C35 0.979 1_555 1_555
H21 C36 0.983 1_555 1_555
H22 C38 1.001 1_555 1_555
H23 C39 0.952 1_555 1_555
H24 C40 0.984 1_555 1_555
H25 C41 1.000 1_555 1_555
H26 C42 0.997 1_555 1_555
H27 C44 0.972 1_555 1_555
H28 C45 0.984 1_555 1_555
H29 C46 0.973 1_555 1_555
H30 C47 0.963 1_555 1_555
H31 C48 0.963 1_555 1_555
H32 C50 0.997 1_555 1_555
H33 C51 0.971 1_555 1_555
H34 C52 1.007 1_555 1_555
H35 C53 0.992 1_555 1_555
H36 C54 0.982 1_555 1_555
Te2 Mn2 2.646 1_555 1_555
Te2 Mn4 2.642 1_555 1_555
Te2 Mn3 2.637 1_555 1_555
Mn1 Mn4 2.838 1_555 1_555
Mn2 Mn3 2.810 1_555 1_555
Mn3 Mn4 2.854 1_555 1_555
C23 C24 1.378 1_555 1_555
C29 C30 1.376 1_555 1_555
C35 C36 1.385 1_555 1_555
C41 C42 1.391 1_555 1_555
C47 C48 1.395 1_555 1_555
C53 C54 1.323 1_555 1_555
#END

data_CSD_CIF_FEVTIK
_audit_creation_date 2005-05-23
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD FEVTIK
_database_code_depnum_ccdc_archive 'CCDC 219494'
_chemical_formula_sum 'C34 H44 N6 O5 Pb1 S2'
_chemical_formula_moiety
;
C30 H34 N4 O2 Pb1 2+,2(C1 N1 S1 1-),2(C1 H4 O1),H2 O1
;
_journal_coden_Cambridge 9
_journal_volume 44
_journal_year 2005
_journal_page_first 232
_journal_name_full 'Inorg.Chem. '
loop_
_publ_author_name
"Jian Gao"
"J.H.Reibenspies"
"R.A.Zingaro"
"F.R.Woolley"
"A.E.Martell"
"A.Clearfield"
_chemical_name_systematic
;
(14,29-Dimethyl-31,32-dioxy-3,10,18,25-tetraazapentacyclo[25.3.1.1^12,16^.0^4,
9^.0^19,24^]dotriaconta-1(32),2,10,12(31),13,15,17,25,27,29-decaene)-lead 
bis(thiocyanate) methanol solvate monohydrate
;
_cell_volume   1816.220
_exptl_crystal_colour 'yellow'
_exptl_crystal_density_diffrn 1.627
_diffrn_ambient_temperature 110
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.0307
_refine_ls_wR_factor_gt 0.0307
_symmetry_cell_setting triclinic
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
_cell_length_a 11.593(3)
_cell_length_b 12.366(3)
_cell_length_c 14.880(4)
_cell_angle_alpha 67.814(4)
_cell_angle_beta 67.952(4)
_cell_angle_gamma 88.071(4)
_cell_formula_units_Z 2
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.21
N 0.68
O 0.68
Pb 1.50
S 1.02
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Pb1 Pb 0.000005(17) 0.000008(16) -0.000007(15)
O1 O 0.0535(6) -0.0847(6) -0.1220(5)
O2 O -0.0471(7) -0.1968(6) 0.1084(6)
N1 N -0.1440(9) 0.0600(8) -0.0955(8)
N2 N -0.2218(9) -0.0306(8) 0.1132(7)
N3 N 0.0770(7) -0.3739(6) 0.0908(6)
N4 N 0.1887(6) -0.2490(6) -0.1297(6)
C1 C 0.0287(8) -0.0861(9) -0.1981(8)
C2 C -0.0570(9) -0.0151(9) -0.2349(8)
C3 C -0.0715(8) -0.0151(9) -0.3250(7)
H1 H -0.12240 0.03820 -0.35250
C4 C -0.0143(9) -0.0902(9) -0.3764(8)
C5 C 0.0641(8) -0.1605(9) -0.3364(8)
H2 H 0.10650 -0.20990 -0.37070
C6 C 0.0856(8) -0.1643(9) -0.2490(7)
C7 C -0.0358(10) -0.0865(10) -0.4682(9)
H3 H 0.01120 -0.14330 -0.49400
H4 H -0.00740 -0.00720 -0.52390
H5 H -0.12550 -0.10640 -0.44810
C8 C -0.1411(10) 0.0474(9) -0.1781(8)
H6 H -0.20140 0.08350 -0.20510
C9 C -0.2561(8) 0.1059(7) -0.0401(6)
H7 H -0.33150 0.05880 -0.03050
C10 C -0.2622(8) 0.0840(7) 0.0722(7)
H8 H -0.19750 0.14370 0.06210
C11 C -0.3882(10) 0.1104(9) 0.1355(9)
H9 H -0.39390 0.09630 0.20720
H10 H -0.45670 0.05850 0.14210
C12 C -0.4009(9) 0.2419(8) 0.0772(8)
H11 H -0.48380 0.25960 0.11710
H12 H -0.33580 0.29270 0.07610
C13 C -0.3879(9) 0.2712(9) -0.0340(8)
H13 H -0.38710 0.35700 -0.06960
H14 H -0.46070 0.23060 -0.03310
C14 C -0.2660(9) 0.2331(10) -0.0957(8)
H15 H -0.20440 0.28410 -0.16120
C15 C -0.2955(10) -0.1171(9) 0.1912(8)
H16 H -0.37850 -0.10370 0.22600
C16 C -0.2622(10) -0.2384(10) 0.2326(8)
C17 C -0.1441(10) -0.2705(9) 0.1849(8)
C18 C -0.1322(9) -0.3938(9) 0.2214(7)
C19 C -0.2338(9) -0.4753(9) 0.3080(8)
H17 H -0.22220 -0.55610 0.33330
C20 C -0.3458(9) -0.4444(10) 0.3564(9)
C21 C -0.3595(9) -0.3212(8) 0.3170(8)
H18 H -0.43660 -0.29580 0.34930
C22 C -0.4542(9) -0.5303(9) 0.4472(8)
H19 H -0.42780 -0.60900 0.46870
H20 H -0.52380 -0.53210 0.42550
H21 H -0.48150 -0.50580 0.50670
C23 C -0.0259(8) -0.4376(8) 0.1664(7)
H22 H -0.03010 -0.52050 0.18660
C24 C 0.1744(7) -0.4256(7) 0.0260(6)
H23 H 0.13260 -0.48380 0.01240
C25 C 0.2613(7) -0.3317(6) -0.0792(6)
H24 H 0.31440 -0.28560 -0.06310
C26 C 0.3480(9) -0.3892(9) -0.1462(9)
H25 H 0.40090 -0.32880 -0.21600
H26 H 0.29890 -0.44370 -0.15710
C27 C 0.4331(7) -0.4593(7) -0.0879(6)
H27 H 0.49020 -0.49940 -0.13010
H28 H 0.48480 -0.40390 -0.08010
C28 C 0.3502(8) -0.5503(7) 0.0209(7)
H29 H 0.40360 -0.59280 0.05810
H30 H 0.30260 -0.60840 0.01270
C29 C 0.2581(11) -0.4896(10) 0.0867(10)
H31 H 0.30490 -0.43190 0.09610
H32 H 0.20510 -0.54870 0.15730
C30 C 0.1619(7) -0.2473(8) -0.2090(7)
H33 H 0.19370 -0.30200 -0.24020
Pb2 Pb -0.324360(18) -0.348515(17) -0.454250(16)
O3 O -0.3480(6) -0.2407(6) -0.3527(5)
O4 O -0.2861(7) -0.1546(7) -0.5753(6)
N5 N -0.1835(9) -0.4166(8) -0.3607(7)
N6 N -0.0923(9) -0.3080(8) -0.5722(8)
N7 N -0.4247(7) 0.0047(7) -0.5521(6)
N8 N -0.4711(6) -0.0653(6) -0.3384(5)
C31 C -0.3257(8) -0.2531(9) -0.2682(8)
C32 C -0.2469(9) -0.3348(10) -0.2289(8)
C33 C -0.2292(8) -0.3335(9) -0.1417(8)
H34 H -0.17220 -0.38260 -0.11920
C34 C -0.2876(9) -0.2670(9) -0.0854(8)
C35 C -0.3600(8) -0.1835(9) -0.1251(8)
H35 H -0.39620 -0.13190 -0.09140
C36 C -0.3786(8) -0.1768(9) -0.2135(8)
C37 C -0.2624(10) -0.2715(11) 0.0107(9)
H36 H -0.21020 -0.33380 0.02780
H37 H -0.34220 -0.28790 0.07140
H38 H -0.21860 -0.19560 -0.00600
C38 C -0.176(1) -0.4076(9) -0.2825(9)
H39 H -0.11920 -0.45190 -0.25550
C39 C -0.1031(8) -0.4845(7) -0.4190(6)
H40 H -0.16050 -0.53420 -0.42820
C40 C -0.0191(8) -0.4010(7) -0.5275(7)
H41 H 0.04900 -0.36090 -0.52080
C41 C 0.0423(10) -0.4683(9) -0.5965(8)
H42 H 0.09690 -0.41250 -0.66810
H43 H -0.02310 -0.51120 -0.60260
C42 C 0.1200(9) -0.5551(8) -0.5482(7)
H44 H 0.15320 -0.60390 -0.58970
H45 H 0.19220 -0.51130 -0.55120
C43 C 0.0413(9) -0.6348(9) -0.4339(8)
H46 H 0.03490 -0.71820 -0.40830
C44 C -0.0268(9) -0.5692(9) -0.3634(9)
H47 H 0.03460 -0.52430 -0.35470
H48 H -0.08340 -0.62560 -0.29280
C45 C -0.0244(11) -0.2112(9) -0.6501(9)
H49 H 0.06270 -0.21540 -0.68210
C46 C -0.0660(11) -0.1013(10) -0.6918(9)
C47 C -0.1924(10) -0.0738(10) -0.6457(9)
C48 C -0.2123(9) 0.0474(9) -0.6830(8)
C49 C -0.1181(8) 0.1346(9) -0.7638(8)
H50 H -0.13410 0.21440 -0.78580
C50 C 0.0020(9) 0.1057(9) -0.8138(9)
C51 C 0.0244(10) -0.0053(9) -0.7741(8)
H51 H 0.10770 -0.02180 -0.80330
C52 C 0.1032(9) 0.2030(9) -0.9010(9)
H52 H 0.06950 0.27860 -0.91320
H53 H 0.13170 0.18840 -0.96580
H54 H 0.17400 0.20510 -0.88060
C53 C -0.3285(8) 0.0830(8) -0.6291(7)
H55 H -0.33680 0.16450 -0.64900
C54 C -0.5398(8) 0.0336(7) -0.4841(6)
H56 H -0.60730 -0.03300 -0.45530
C55 C -0.5214(7) 0.0423(7) -0.3910(6)
H57 H -0.45910 0.11250 -0.41770
C56 C -0.6482(9) 0.0588(10) -0.3129(9)
H58 H -0.70970 -0.01180 -0.28360
H59 H -0.63520 0.06710 -0.25360
C57 C -0.6996(8) 0.1663(7) -0.3676(6)
H60 H -0.64280 0.23780 -0.38960
H61 H -0.78280 0.17180 -0.31790
C58 C -0.7122(9) 0.1604(8) -0.4648(7)
H62 H -0.77490 0.09310 -0.44210
H63 H -0.74210 0.23340 -0.50130
C59 C -0.5861(11) 0.1460(11) -0.5411(10)
H64 H -0.59600 0.14130 -0.60280
H65 H -0.52400 0.21490 -0.56660
C60 C -0.4445(7) -0.0829(8) -0.2567(7)
H66 H -0.47050 -0.02970 -0.22280
S1 S 0.0296(3) 0.4537(4) -0.1254(3)
N9 N -0.1413(10) 0.4271(9) 0.0741(8)
C61 C -0.0698(11) 0.4343(10) -0.0119(9)
S2 S -0.3350(4) 0.2122(4) -0.3286(4)
N10 N -0.1940(9) 0.2161(9) -0.5349(7)
C62 C -0.2482(14) 0.2259(13) -0.4549(13)
S3 S -0.7328(4) -0.3676(5) -0.4492(5)
N11 N -0.5563(10) -0.2438(11) -0.4305(9)
C63 C -0.6287(12) -0.2905(14) -0.4376(13)
S4 S -0.5819(3) 0.0477(3) -0.0493(3)
N12 N -0.7733(10) -0.1165(9) -0.0056(8)
C64 C -0.6959(10) -0.0509(9) -0.0189(8)
O5 O -0.6913(18) -0.0557(14) -0.6677(17)
H67 H -0.70880 -0.02370 -0.72100
C65 C -0.749(3) -0.1897(17) -0.609(2)
H68 H -0.79910 -0.20630 -0.64450
H69 H -0.80340 -0.20630 -0.53570
H70 H -0.68170 -0.23950 -0.61200
O6 O -0.5965(13) -0.2421(17) 0.1836(10)
H71 H -0.57840 -0.30890 0.21350
C66 C -0.7308(16) -0.252(2) 0.1985(12)
H72 H -0.77400 -0.32830 0.25440
H73 H -0.73620 -0.24540 0.13250
H74 H -0.77040 -0.18860 0.21840
O7 O -0.3724(9) 0.3527(7) 0.2466(7)
H75 H -0.37110 0.34920 0.30370
C67 C -0.4618(12) 0.4272(10) 0.2217(10)
H76 H -0.49900 0.45970 0.27550
H77 H -0.52780 0.38160 0.21990
H78 H -0.42010 0.49170 0.15260
O8 O 0.0478(11) 0.3014(10) -0.6977(8)
H79 H -0.02020 0.29050 -0.64600
C68 C 0.1259(14) 0.2110(13) -0.6672(12)
H80 H 0.18410 0.20000 -0.72990
H81 H 0.07240 0.13670 -0.61670
H82 H 0.17370 0.23570 -0.63450
C69 C -0.5805(15) -0.6222(10) -0.2523(9)
H83 H -0.60100 -0.70130 -0.19610
H84 H -0.59510 -0.62520 -0.31220
H85 H -0.63370 -0.56880 -0.22580
O9 O -0.4467(14) -0.5791(7) -0.2870(7)
H86 H -0.43150 -0.50890 -0.33300
O10 O 0.145(5) 0.244(4) -0.172(3)
H87 H 0.06650 0.23190 -0.15410
H88 H 0.22070 0.27410 -0.19520
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Pb1 O1 2.307 1_555 1_555
O1 C1 1.275 1_555 1_555
O2 Pb1 2.299 1_555 1_555
N1 Pb1 2.502 1_555 1_555
N2 Pb1 2.434 1_555 1_555
N3 C23 1.302 1_555 1_555
N4 C25 1.468 1_555 1_555
C1 C2 1.430 1_555 1_555
C2 C3 1.412 1_555 1_555
C3 H1 0.949 1_555 1_555
C4 C3 1.415 1_555 1_555
C5 C4 1.378 1_555 1_555
H2 C5 0.950 1_555 1_555
C6 C1 1.442 1_555 1_555
C7 C4 1.462 1_555 1_555
H3 C7 0.979 1_555 1_555
H4 C7 0.980 1_555 1_555
H5 C7 0.980 1_555 1_555
C8 N1 1.284 1_555 1_555
H6 C8 0.951 1_555 1_555
C9 N1 1.480 1_555 1_555
H7 C9 1.001 1_555 1_555
C10 N2 1.455 1_555 1_555
H8 C10 1.000 1_555 1_555
C11 C10 1.515 1_555 1_555
H9 C11 0.990 1_555 1_555
H10 C11 0.990 1_555 1_555
C12 C11 1.560 1_555 1_555
H11 C12 0.990 1_555 1_555
H12 C12 0.990 1_555 1_555
C13 C12 1.502 1_555 1_555
H13 C13 0.989 1_555 1_555
H14 C13 0.990 1_555 1_555
C14 C9 1.499 1_555 1_555
H15 C14 0.949 1_555 1_555
C15 N2 1.265 1_555 1_555
H16 C15 0.949 1_555 1_555
C16 C15 1.490 1_555 1_555
C17 O2 1.310 1_555 1_555
C18 C17 1.434 1_555 1_555
C19 C18 1.422 1_555 1_555
H17 C19 0.950 1_555 1_555
C20 C19 1.350 1_555 1_555
C21 C16 1.393 1_555 1_555
H18 C21 0.949 1_555 1_555
C22 C20 1.505 1_555 1_555
H19 C22 0.981 1_555 1_555
H20 C22 0.979 1_555 1_555
H21 C22 0.981 1_555 1_555
C23 C18 1.419 1_555 1_555
H22 C23 0.950 1_555 1_555
C24 N3 1.488 1_555 1_555
H23 C24 1.000 1_555 1_555
C25 C24 1.528 1_555 1_555
H24 C25 0.999 1_555 1_555
C26 C25 1.498 1_555 1_555
H25 C26 0.990 1_555 1_555
H26 C26 0.991 1_555 1_555
C27 C26 1.579 1_555 1_555
H27 C27 0.990 1_555 1_555
H28 C27 0.991 1_555 1_555
C28 C27 1.530 1_555 1_555
H29 C28 0.991 1_555 1_555
H30 C28 0.989 1_555 1_555
C29 C24 1.565 1_555 1_555
H31 C29 0.991 1_555 1_555
H32 C29 0.990 1_555 1_555
C30 N4 1.321 1_555 1_555
H33 C30 0.949 1_555 1_555
Pb2 O3 2.307 1_555 1_555
O3 C31 1.329 1_555 1_555
O4 Pb2 2.324 1_555 1_555
N5 Pb2 2.458 1_555 1_555
N6 Pb2 2.540 1_555 1_555
N7 C53 1.330 1_555 1_555
N8 C55 1.492 1_555 1_555
C31 C32 1.446 1_555 1_555
C32 C33 1.393 1_555 1_555
C33 H34 0.950 1_555 1_555
C34 C33 1.376 1_555 1_555
C35 C34 1.405 1_555 1_555
H35 C35 0.949 1_555 1_555
C36 C31 1.447 1_555 1_555
C37 C34 1.545 1_555 1_555
H36 C37 0.980 1_555 1_555
H37 C37 0.980 1_555 1_555
H38 C37 0.981 1_555 1_555
C38 N5 1.244 1_555 1_555
H39 C38 0.950 1_555 1_555
C39 N5 1.489 1_555 1_555
H40 C39 0.999 1_555 1_555
C40 N6 1.505 1_555 1_555
H41 C40 1.001 1_555 1_555
C41 C40 1.520 1_555 1_555
H42 C41 0.990 1_555 1_555
H43 C41 0.990 1_555 1_555
C42 C41 1.523 1_555 1_555
H44 C42 0.990 1_555 1_555
H45 C42 0.990 1_555 1_555
C43 C42 1.525 1_555 1_555
H46 C43 0.949 1_555 1_555
C44 C39 1.548 1_555 1_555
H47 C44 0.991 1_555 1_555
H48 C44 0.990 1_555 1_555
C45 N6 1.314 1_555 1_555
H49 C45 0.950 1_555 1_555
C46 C45 1.417 1_555 1_555
C47 O4 1.305 1_555 1_555
C48 C47 1.433 1_555 1_555
C49 C48 1.384 1_555 1_555
H50 C49 0.951 1_555 1_555
C50 C49 1.418 1_555 1_555
C51 C46 1.425 1_555 1_555
H51 C51 0.950 1_555 1_555
C52 C50 1.510 1_555 1_555
H52 C52 0.980 1_555 1_555
H53 C52 0.980 1_555 1_555
H54 C52 0.980 1_555 1_555
C53 C48 1.438 1_555 1_555
H55 C53 0.950 1_555 1_555
C54 N7 1.469 1_555 1_555
H56 C54 1.000 1_555 1_555
C55 C54 1.521 1_555 1_555
H57 C55 1.000 1_555 1_555
C56 C55 1.559 1_555 1_555
H58 C56 0.991 1_555 1_555
H59 C56 0.991 1_555 1_555
C57 C56 1.509 1_555 1_555
H60 C57 0.991 1_555 1_555
H61 C57 0.990 1_555 1_555
C58 C57 1.535 1_555 1_555
H62 C58 0.990 1_555 1_555
H63 C58 0.990 1_555 1_555
C59 C54 1.530 1_555 1_555
H64 C59 0.990 1_555 1_555
H65 C59 0.990 1_555 1_555
C60 N8 1.303 1_555 1_555
H66 C60 0.949 1_555 1_555
S1 C61 1.578 1_555 1_555
N9 C61 1.206 1_555 1_555
S2 C62 1.710 1_555 1_555
N10 C62 1.170 1_555 1_555
S3 C63 1.659 1_555 1_555
N11 C63 1.093 1_555 1_555
S4 C64 1.637 1_555 1_555
N12 C64 1.139 1_555 1_555
O5 H67 0.840 1_555 1_555
C65 O5 1.581 1_555 1_555
H68 C65 0.989 1_555 1_555
H69 C65 0.976 1_555 1_555
H70 C65 0.976 1_555 1_555
O6 H71 0.840 1_555 1_555
C66 O6 1.490 1_555 1_555
H72 C66 0.979 1_555 1_555
H73 C66 0.980 1_555 1_555
H74 C66 0.981 1_555 1_555
O7 H75 0.840 1_555 1_555
C67 O7 1.424 1_555 1_555
H76 C67 0.980 1_555 1_555
H77 C67 0.980 1_555 1_555
H78 C67 0.980 1_555 1_555
O8 H79 0.840 1_555 1_555
C68 O8 1.460 1_555 1_555
H80 C68 0.980 1_555 1_555
H81 C68 0.980 1_555 1_555
H82 C68 0.981 1_555 1_555
C69 H83 0.980 1_555 1_555
H84 C69 0.981 1_555 1_555
H85 C69 0.979 1_555 1_555
O9 C69 1.484 1_555 1_555
H86 O9 0.851 1_555 1_555
O10 H87 0.848 1_555 1_555
H88 O10 0.852 1_555 1_555
C2 C8 1.444 1_555 1_555
C5 C6 1.397 1_555 1_555
C6 C30 1.436 1_555 1_555
C9 C10 1.563 1_555 1_555
C13 C14 1.539 1_555 1_555
C16 C17 1.408 1_555 1_555
C20 C21 1.438 1_555 1_555
C28 C29 1.542 1_555 1_555
C32 C38 1.457 1_555 1_555
C35 C36 1.383 1_555 1_555
C36 C60 1.446 1_555 1_555
C39 C40 1.500 1_555 1_555
C43 C44 1.536 1_555 1_555
C46 C47 1.457 1_555 1_555
C50 C51 1.334 1_555 1_555
C58 C59 1.532 1_555 1_555
#END

data_CSD_CIF_FIRNUQ
_audit_creation_date 2005-06-08
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD FIRNUQ
_database_code_depnum_ccdc_archive 'CCDC 265499'
_database_code_depnum_ccdc_journal 1267/1324
_chemical_formula_sum 'C15 H18 Cu1 N2 O6'
_chemical_formula_moiety
;
C15 H14 Cu1 N2 O4,2(H2 O1)
;
_journal_coden_Cambridge 1267
_journal_volume 219
_journal_year 2004
_journal_page_first 429
_journal_name_full 'Z.Kristallogr.-New Cryst.Struct. '
loop_
_publ_author_name
"Yue-Qing Zheng"
_chemical_name_systematic
;
Aqua-(carbonato-O,O')-(2,9-dimethyl-1,10-phenanthroline-N,N')-copper(ii) 
dihydrate
;
_cell_volume   1537.229
_exptl_crystal_colour 'greenish-blue'
_exptl_crystal_density_diffrn 1.667
_exptl_crystal_description 'prism'
_diffrn_ambient_temperature 293
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.0334
_refine_ls_wR_factor_gt 0.0334
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 1 1 21/n'
_symmetry_Int_Tables_number 14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2-x,1/2-y,1/2+z
3 -x,-y,-z
4 -1/2+x,-1/2+y,-1/2-z
_cell_length_a 12.417(2)
_cell_length_b 17.813(3)
_cell_length_c 6.950(1)
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
Cu 1.29
N 0.68
O 0.68
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Cu1 Cu 0.80353(2) 0.061218(15) 0.45512(4)
N1 N 0.66935(16) 0.10363(11) 0.3262(3)
N2 N 0.85446(16) 0.16842(11) 0.4316(3)
C1 C 0.5783(2) 0.06970(15) 0.2702(4)
C2 C 0.4862(2) 0.11086(17) 0.2237(4)
C3 C 0.4877(2) 0.18733(17) 0.2290(4)
C4 C 0.5827(2) 0.22431(15) 0.2811(3)
C5 C 0.5932(2) 0.30443(15) 0.2864(4)
C6 C 0.6858(2) 0.33704(15) 0.3402(4)
C7 C 0.7778(2) 0.29311(14) 0.3931(3)
C8 C 0.8784(2) 0.32346(14) 0.4477(4)
C9 C 0.9624(2) 0.27689(15) 0.4852(4)
C10 C 0.94984(19) 0.19852(14) 0.4749(3)
C11 C 0.77049(18) 0.21482(13) 0.3869(3)
C12 C 0.67153(19) 0.18000(13) 0.3310(3)
C13 C 0.5780(3) -0.01358(18) 0.2577(6)
C14 C 1.0436(2) 0.14879(19) 0.5078(6)
O1 O 0.74017(15) -0.02418(10) 0.5953(3)
O2 O 0.88967(14) 0.02911(10) 0.6823(3)
C15 C 0.8150(2) -0.01917(13) 0.7269(4)
O3 O 0.8154(2) -0.05497(12) 0.8794(3)
O4 O 0.8937(2) 0.01082(13) 0.2167(3)
H1 H 0.426(3) 0.086(2) 0.193(5)
H2 H 0.432(3) 0.215(2) 0.201(5)
H3 H 0.530(3) 0.331(2) 0.252(5)
H4 H 0.689(3) 0.389(2) 0.348(4)
H5 H 0.882(3) 0.378(2) 0.448(5)
H6 H 1.032(3) 0.2968(19) 0.523(5)
H7 H 0.519(4) -0.030(2) 0.179(6)
H8 H 0.628(4) -0.033(3) 0.204(7)
H9 H 0.579(4) -0.034(3) 0.371(7)
H10 H 1.026(3) 0.104(3) 0.497(6)
H11 H 1.078(5) 0.158(3) 0.627(9)
H12 H 1.096(4) 0.157(2) 0.415(7)
H13 H 0.866(3) -0.005(3) 0.134(6)
H14 H 0.949(4) -0.001(3) 0.241(6)
O5 O 0.6857(2) -0.16929(15) 0.4123(4)
H15 H 0.700(3) -0.207(2) 0.459(6)
H16 H 0.693(4) -0.133(3) 0.488(7)
O6 O 0.7522(3) -0.19079(15) 1.0360(5)
H17 H 0.756(3) -0.157(2) 0.981(5)
H18 H 0.725(4) -0.181(2) 1.156(7)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Cu1 N1 2.037 1_555 1_555
N1 C1 1.340 1_555 1_555
N2 Cu1 2.018 1_555 1_555
C1 C2 1.396 1_555 1_555
C2 C3 1.363 1_555 1_555
C3 C4 1.399 1_555 1_555
C4 C5 1.434 1_555 1_555
C5 C6 1.341 1_555 1_555
C6 C7 1.433 1_555 1_555
C7 C8 1.413 1_555 1_555
C8 C9 1.358 1_555 1_555
C9 C10 1.407 1_555 1_555
C10 N2 1.334 1_555 1_555
C11 N2 1.366 1_555 1_555
C12 N1 1.361 1_555 1_555
C13 C1 1.486 1_555 1_555
C14 C10 1.481 1_555 1_555
O1 Cu1 1.970 1_555 1_555
O2 Cu1 1.991 1_555 1_555
C15 O1 1.307 1_555 1_555
O3 C15 1.237 1_555 1_555
O4 Cu1 2.192 1_555 1_555
H1 C2 0.895 1_555 1_555
H2 C3 0.871 1_555 1_555
H3 C5 0.947 1_555 1_555
H4 C6 0.928 1_555 1_555
H5 C8 0.973 1_555 1_555
H6 C9 0.970 1_555 1_555
H7 C13 0.960 1_555 1_555
H8 C13 0.803 1_555 1_555
H9 C13 0.867 1_555 1_555
H10 C14 0.831 1_555 1_555
H11 C14 0.946 1_555 1_555
H12 C14 0.928 1_555 1_555
H13 O4 0.727 1_555 1_555
H14 O4 0.738 1_555 1_555
O5 H15 0.767 1_555 1_555
H16 O5 0.838 1_555 1_555
O6 H17 0.715 1_555 1_555
H18 O6 0.917 1_555 1_555
C4 C12 1.400 1_555 1_555
C7 C11 1.398 1_555 1_555
C11 C12 1.430 1_555 1_555
O2 C15 1.302 1_555 1_555
#END

data_CSD_CIF_FIRYEM
_audit_creation_date 2013-12-31
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD FIRYEM
_database_code_depnum_ccdc_archive 'CCDC 825139'
_chemical_formula_sum 'C56 H62 Cd1 N20 O18'
_chemical_formula_moiety
;
C32 H30 Cd1 N10 2+,2(C6 H2 N3 O7 1-),4(C3 H7 N1 O1)
;
_journal_coden_Cambridge 923
_journal_volume 44
_journal_year 2014
_journal_page_first 733
_journal_name_full 'Synth.React.Inorg.,Met.-Org.,Nano-Met.Chem. '
loop_
_publ_author_name
"Huilu Wu"
"Hua Wang"
"Furong Shi"
"Yanhui Zhang"
"Jin Kong"
"Xiaoli Wang"
"Yuchen Bai"
_chemical_name_systematic
;
bis(1-(1H-Benzimidazol-2-yl)-N-(1H-benzimidazol-2-ylmethyl)methanamine)-cadmiu
m bis(2,4,6-trinitrophenolate) dimethylformamide solvate
;
_cell_volume   6524.135
_exptl_crystal_colour 'colorless'
_exptl_crystal_density_diffrn 1.441
_exptl_crystal_description 'block'
_diffrn_ambient_temperature 296
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.0339
_refine_ls_wR_factor_gt 0.0339
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'C c'
_symmetry_Int_Tables_number 9
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 x,-y,1/2+z
3 1/2+x,1/2+y,z
4 1/2+x,1/2-y,1/2+z
_cell_length_a 23.8465(15)
_cell_length_b 9.3788(6)
_cell_length_c 29.1836(18)
_cell_angle_alpha 90
_cell_angle_beta 91.685(1)
_cell_angle_gamma 90
_cell_formula_units_Z 4
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
Cd 1.44
N 0.68
O 0.68
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C 0.02081(10) -0.2161(3) 0.21783(11)
H1 H 0.01260 -0.23570 0.24960
H2 H 0.01260 -0.30130 0.20000
C2 C 0.08178(12) -0.1781(3) 0.21407(10)
C3 C 0.17257(11) -0.1683(4) 0.22494(12)
C4 C 0.22607(13) -0.1863(5) 0.24225(13)
H3 H 0.23380 -0.24610 0.26700
C5 C 0.26768(16) -0.1123(6) 0.22146(17)
H4 H 0.30360 -0.10750 0.23460
C6 C 0.25529(15) -0.0463(6) 0.1814(2)
H5 H 0.28520 -0.01650 0.16400
C7 C 0.19888(11) -0.0179(4) 0.16297(14)
H6 H 0.19040 0.04190 0.13830
C8 C 0.16046(11) -0.0916(3) 0.18716(10)
C9 C 0.09693(12) 0.0155(3) 0.03020(11)
H7 H 0.06340 0.02810 0.01100
H8 H 0.12720 -0.01220 0.01060
C10 C 0.11142(11) 0.1531(3) 0.05279(9)
C11 C 0.11543(11) 0.3202(3) 0.10428(10)
C12 C 0.11076(12) 0.4075(3) 0.14465(10)
H9 H 0.09240 0.37510 0.17030
C13 C 0.13264(12) 0.5292(3) 0.14357(12)
H10 H 0.12910 0.58880 0.16880
C14 C 0.16298(14) 0.5805(4) 0.10492(16)
H11 H 0.18030 0.66920 0.10680
C15 C 0.16727(14) 0.4983(3) 0.06344(14)
H12 H 0.18390 0.53120 0.03700
C16 C 0.14330(11) 0.3624(3) 0.06793(10)
C17 C -0.01721(15) 0.0187(3) 0.23268(12)
H13 H 0.01910 0.03030 0.24810
H14 H -0.04490 -0.00100 0.25550
C18 C -0.03269(12) 0.1511(3) 0.20627(11)
C19 C -0.06895(12) 0.3725(3) 0.19576(11)
C20 C -0.09483(13) 0.5022(3) 0.19406(14)
H15 H -0.11630 0.53250 0.21830
C21 C -0.08915(12) 0.5854(3) 0.15732(12)
H16 H -0.10500 0.67600 0.15720
C22 C -0.06148(17) 0.5427(4) 0.12090(17)
H17 H -0.06070 0.60120 0.09520
C23 C -0.03140(14) 0.4014(4) 0.12044(13)
H18 H -0.01060 0.37300 0.09560
C24 C -0.03605(12) 0.3190(4) 0.15740(12)
C25 C 0.05401(13) -0.2116(3) 0.04560(11)
H19 H 0.06140 -0.29890 0.06260
H20 H 0.06270 -0.22780 0.01380
C26 C -0.00579(11) -0.1702(3) 0.04933(11)
C27 C -0.08045(13) -0.0808(4) 0.07313(12)
C28 C -0.1245(2) -0.0178(5) 0.09653(17)
H21 H -0.11550 0.03520 0.12260
C29 C -0.17844(19) -0.0286(6) 0.08400(19)
H22 H -0.20590 0.02540 0.09790
C30 C -0.19218(16) -0.1288(6) 0.0475(2)
H23 H -0.22970 -0.15270 0.04230
C31 C -0.15291(17) -0.1904(5) 0.02033(18)
H24 H -0.16300 -0.24180 -0.00590
C32 C -0.09658(14) -0.1712(4) 0.03429(11)
Cd1 Cd 0.03769(3) 0.015871(14) 0.13145(3)
H25 H 0.1086(9) -0.114(2) 0.0746(8)
H26 H -0.0492(8) -0.135(2) 0.1949(7)
N1 N 0.08721(10) -0.1004(3) 0.06373(9)
N2 N 0.13999(9) 0.2523(2) 0.03567(8)
H27 H 0.15470 0.25210 0.00910
N3 N 0.09202(10) 0.1828(3) 0.09574(8)
N4 N 0.12373(9) -0.2270(3) 0.24242(8)
H28 H 0.12090 -0.28180 0.26590
N5 N 0.10119(9) -0.0925(2) 0.18234(8)
N6 N -0.01538(11) -0.0947(3) 0.20036(9)
N7 N -0.01757(10) 0.1848(3) 0.16716(9)
N8 N -0.06524(10) 0.2611(3) 0.2263(1)
H29 H -0.08000 0.25830 0.25280
N9 N -0.02378(10) -0.0899(3) 0.08271(9)
N10 N -0.04573(10) -0.2195(3) 0.02132(10)
H30 H -0.04030 -0.27420 -0.00180
C33 C 0.11611(11) 0.5446(3) 0.40009(10)
C34 C 0.08928(15) 0.5391(3) 0.44292(11)
H31 H 0.10040 0.47480 0.46570
C35 C 0.04647(13) 0.6326(4) 0.44902(9)
C36 C 0.03255(13) 0.7326(3) 0.41889(11)
H32 H 0.00510 0.79940 0.42550
C37 C 0.05801(12) 0.7368(3) 0.37939(11)
C38 C 0.10178(13) 0.6460(3) 0.36575(10)
N11 N 0.01783(12) 0.6229(3) 0.49282(11)
N12 N 0.04478(16) 0.8517(3) 0.34563(11)
N13 N 0.16131(16) 0.4454(4) 0.39507(13)
O1 O 0.02448(14) 0.5227(3) 0.51854(10)
O2 O -0.01496(13) 0.7182(3) 0.50236(10)
O3 O -0.00551(18) 0.8871(5) 0.34444(15)
O4 O 0.07458(15) 0.9084(3) 0.32317(10)
O5 O 0.12351(12) 0.6438(3) 0.32710(9)
O6 O 0.16679(12) 0.3872(3) 0.35731(11)
O7 O 0.19069(13) 0.4144(5) 0.42883(14)
C39 C 0.01369(17) 0.2549(4) 0.38532(11)
C40 C -0.02882(13) 0.3597(4) 0.39853(12)
C41 C -0.03950(16) 0.4587(4) 0.35938(13)
C42 C -0.01339(14) 0.4629(3) 0.32133(13)
H33 H -0.02280 0.53350 0.30010
C43 C 0.02865(13) 0.3652(3) 0.31086(12)
C44 C 0.04358(16) 0.2584(4) 0.34432(12)
H34 H 0.07210 0.19330 0.33910
N14 N 0.03582(14) 0.1436(4) 0.41594(10)
N15 N -0.08487(11) 0.5643(3) 0.36702(11)
N16 N 0.05915(13) 0.3687(3) 0.26949(8)
O8 O -0.05218(10) 0.3576(2) 0.43552(8)
O9 O -0.09721(13) 0.5978(4) 0.40383(11)
O10 O -0.10932(14) 0.6086(4) 0.33395(10)
O11 O 0.04970(12) 0.4772(3) 0.24579(9)
O12 O 0.08964(11) 0.2673(3) 0.26049(9)
O13 O 0.08343(13) 0.1180(4) 0.41946(11)
O14 O -0.00348(17) 0.0862(3) 0.43800(12)
C45 C 0.32718(16) 0.3068(5) 0.24344(15)
H35 H 0.33840 0.23540 0.26380
C46 C 0.2645(3) 0.4218(11) 0.1955(3)
H36 H 0.29860 0.44920 0.18120
H37 H 0.24360 0.50550 0.20320
H38 H 0.24250 0.36370 0.17470
C47 C 0.22526(19) 0.3007(10) 0.2528(2)
H39 H 0.22930 0.25050 0.28140
H40 H 0.20720 0.24000 0.23030
H41 H 0.20300 0.38460 0.25690
N17 N 0.27815(12) 0.3397(4) 0.23778(13)
O15 O 0.36337(14) 0.3775(6) 0.21915(17)
C48 C 0.2779(3) -0.0169(10) 0.9138(3)
H42 H 0.29400 0.01830 0.94220
H43 H 0.30370 -0.00180 0.88970
H44 H 0.27030 -0.11700 0.91660
C49 C 0.2051(3) -0.0064(8) 0.8638(2)
H45 H 0.16970 0.03790 0.85630
H46 H 0.19950 -0.10660 0.86870
H47 H 0.23020 0.00700 0.83900
C50 C 0.2006(2) 0.1223(5) 0.93306(19)
H48 H 0.16490 0.08230 0.93160
N18 N 0.22820(15) 0.0553(5) 0.90369(16)
O16 O 0.19900(15) 0.1973(3) 0.95692(11)
C51 C 0.8565(3) 0.6161(15) 0.5249(4)
H49 H 0.86640 0.54830 0.54840
H50 H 0.87760 0.70220 0.52990
H51 H 0.86490 0.57710 0.49550
C52 C 0.7847(4) 0.7456(9) 0.4890(3)
H52 H 0.74580 0.76980 0.49150
H53 H 0.79050 0.70150 0.45990
H54 H 0.80710 0.83050 0.49160
C53 C 0.7602(3) 0.5906(9) 0.5456(2)
H55 H 0.76590 0.51040 0.56380
N19 N 0.80129(17) 0.6451(6) 0.52622(19)
O17 O 0.70757(15) 0.6450(6) 0.54073(18)
C54 C 0.8573(3) -0.0428(6) 0.3961(3)
H56 H 0.89160 -0.09200 0.38990
H57 H 0.82680 -0.10940 0.39550
H58 H 0.86040 0.00100 0.42580
C55 C 0.7982(2) 0.1574(8) 0.3693(2)
H59 H 0.79510 0.22350 0.34420
H60 H 0.80300 0.20900 0.39750
H61 H 0.76460 0.10090 0.37020
C56 C 0.88027(15) 0.1156(5) 0.33358(19)
H62 H 0.91720 0.08400 0.33630
N20 N 0.84758(15) 0.0620(5) 0.36287(11)
O18 O 0.87115(13) 0.2040(4) 0.30164(11)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
C1 H1 0.971 1_555 1_555
H2 C1 0.970 1_555 1_555
C2 C1 1.504 1_555 1_555
C3 C4 1.369 1_555 1_555
C4 H3 0.929 1_555 1_555
C5 C4 1.367 1_555 1_555
H4 C5 0.929 1_555 1_555
C6 C5 1.348 1_555 1_555
H5 C6 0.931 1_555 1_555
C7 C6 1.458 1_555 1_555
H6 C7 0.930 1_555 1_555
C8 C3 1.341 1_555 1_555
C9 H7 0.970 1_555 1_555
H8 C9 0.970 1_555 1_555
C10 C9 1.485 1_555 1_555
C11 C12 1.442 1_555 1_555
C12 H9 0.929 1_555 1_555
C13 C12 1.256 1_555 1_555
H10 C13 0.930 1_555 1_555
C14 C13 1.441 1_555 1_555
H11 C14 0.930 1_555 1_555
C15 C14 1.441 1_555 1_555
H12 C15 0.931 1_555 1_555
C16 C11 1.329 1_555 1_555
C17 H13 0.970 1_555 1_555
H14 C17 0.969 1_555 1_555
C18 C17 1.502 1_555 1_555
C19 C20 1.364 1_555 1_555
C20 H15 0.930 1_555 1_555
C21 C20 1.336 1_555 1_555
H16 C21 0.930 1_555 1_555
C22 C21 1.329 1_555 1_555
H17 C22 0.930 1_555 1_555
C23 C22 1.507 1_555 1_555
H18 C23 0.929 1_555 1_555
C24 C19 1.474 1_555 1_555
C25 H19 0.971 1_555 1_555
H20 C25 0.969 1_555 1_555
C26 C25 1.485 1_555 1_555
C27 C28 1.400 1_555 1_555
C28 H21 0.929 1_555 1_555
C29 C28 1.331 1_555 1_555
H22 C29 0.930 1_555 1_555
C30 C29 1.451 1_555 1_555
H23 C30 0.930 1_555 1_555
C31 C30 1.372 1_555 1_555
H24 C31 0.930 1_555 1_555
C32 C27 1.458 1_555 1_555
Cd1 N1 2.574 1_555 1_555
H25 N1 0.606 1_555 1_555
H26 N6 0.901 1_555 1_555
N1 C9 1.485 1_555 1_555
N2 C10 1.265 1_555 1_555
H27 N2 0.860 1_555 1_555
N3 C10 1.377 1_555 1_555
N4 C2 1.359 1_555 1_555
H28 N4 0.861 1_555 1_555
N5 C2 1.320 1_555 1_555
N6 C1 1.508 1_555 1_555
N7 C18 1.248 1_555 1_555
N8 C18 1.427 1_555 1_555
H29 N8 0.859 1_555 1_555
N9 C26 1.313 1_555 1_555
N10 C26 1.320 1_555 1_555
H30 N10 0.860 1_555 1_555
C33 C34 1.422 1_555 1_555
C34 H31 0.930 1_555 1_555
C35 C34 1.361 1_555 1_555
C36 C35 1.321 1_555 1_555
H32 C36 0.930 1_555 1_555
C37 C36 1.319 1_555 1_555
C38 C33 1.416 1_555 1_555
N11 C35 1.470 1_555 1_555
N12 C37 1.488 1_555 1_555
N13 C33 1.435 1_555 1_555
O1 N11 1.210 1_555 1_555
O2 N11 1.225 1_555 1_555
O3 N12 1.244 1_555 1_555
O4 N12 1.116 1_555 1_555
O5 C38 1.255 1_555 1_555
O6 N13 1.240 1_555 1_555
O7 N13 1.227 1_555 1_555
C39 C40 1.471 1_555 1_555
C40 C41 1.488 1_555 1_555
C41 C42 1.290 1_555 1_555
C42 H33 0.930 1_555 1_555
C43 C42 1.399 1_555 1_555
C44 C39 1.411 1_555 1_555
H34 C44 0.930 1_555 1_555
N14 C39 1.463 1_555 1_555
N15 C41 1.488 1_555 1_555
N16 C43 1.428 1_555 1_555
O8 C40 1.229 1_555 1_555
O9 N15 1.165 1_555 1_555
O10 N15 1.188 1_555 1_555
O11 N16 1.247 1_555 1_555
O12 N16 1.230 1_555 1_555
O13 N14 1.162 1_555 1_555
O14 N14 1.272 1_555 1_555
C45 H35 0.929 1_555 1_555
C46 H36 0.960 1_555 1_555
H37 C46 0.960 1_555 1_555
H38 C46 0.960 1_555 1_555
C47 H39 0.961 1_555 1_555
H40 C47 0.961 1_555 1_555
H41 C47 0.959 1_555 1_555
N17 C45 1.216 1_555 1_555
O15 C45 1.313 1_555 1_555
C48 H42 0.962 1_555 1_555
H43 C48 0.958 1_555 1_555
H44 C48 0.960 1_555 1_555
C49 H45 0.960 1_555 1_555
H46 C49 0.960 1_555 1_555
H47 C49 0.961 1_555 1_555
C50 H48 0.930 1_555 1_555
N18 C48 1.389 1_555 1_555
O16 C50 0.991 1_555 1_555
C51 H49 0.960 1_555 1_555
H50 C51 0.960 1_555 1_555
H51 C51 0.959 1_555 1_555
C52 H52 0.960 1_555 1_555
H53 C52 0.958 1_555 1_555
H54 C52 0.961 1_555 1_555
C53 H55 0.929 1_555 1_555
N19 C51 1.346 1_555 1_555
O17 C53 1.358 1_555 1_555
C54 H56 0.961 1_555 1_555
H57 C54 0.958 1_555 1_555
H58 C54 0.960 1_555 1_555
C55 H59 0.961 1_555 1_555
H60 C55 0.959 1_555 1_555
H61 C55 0.962 1_555 1_555
C56 H62 0.930 1_555 1_555
N20 C54 1.395 1_555 1_555
O18 C56 1.262 1_555 1_555
C3 N4 1.398 1_555 1_555
C7 C8 1.361 1_555 1_555
C8 N5 1.416 1_555 1_555
C11 N3 1.423 1_555 1_555
C15 C16 1.405 1_555 1_555
C16 N2 1.398 1_555 1_555
C17 N6 1.423 1_555 1_555
C19 N8 1.374 1_555 1_555
C23 C24 1.334 1_555 1_555
C24 N7 1.361 1_555 1_555
C25 N1 1.403 1_555 1_555
C27 N9 1.375 1_555 1_555
C31 C32 1.404 1_555 1_555
C32 N10 1.359 1_555 1_555
Cd1 N3 2.301 1_555 1_555
Cd1 N5 2.324 1_555 1_555
Cd1 N6 2.621 1_555 1_555
Cd1 N7 2.327 1_555 1_555
Cd1 N9 2.244 1_555 1_555
C37 C38 1.413 1_555 1_555
C43 C44 1.436 1_555 1_555
C46 N17 1.482 1_555 1_555
C47 N17 1.396 1_555 1_555
C49 N18 1.398 1_555 1_555
C50 N18 1.263 1_555 1_555
C52 N19 1.483 1_555 1_555
C53 N19 1.255 1_555 1_555
C55 N20 1.495 1_555 1_555
C56 N20 1.277 1_555 1_555
#END

data_CSD_CIF_FIWPAD02
_audit_creation_date 2014-08-05
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD FIWPAD02
_database_code_depnum_ccdc_archive 'CCDC 938421'
_chemical_formula_sum 'C62 H40 Fe1 N14 O2'
_chemical_formula_moiety
;
C36 H24 Fe1 N6 2+,2(C12 H4 N4 1-),2(C1 H4 O1)
;
_journal_coden_Cambridge 615
_journal_volume 189
_journal_year 2014
_journal_page_first 86
_journal_name_full 'Synth.Met. '
loop_
_publ_author_name
"G.Vasylets"
"V.A.Starodub"
"I.Potocnak"
"B.Barszcz"
"A.Graja"
"H.Metz"
_chemical_name_systematic
;
tris(1,10-Phenanthroline)-iron bis(7,7,8,8-tetracyanoquinodimethane) methanol 
solvate
;
_cell_volume   4870.290
_exptl_crystal_colour 'dark brown'
_exptl_crystal_density_diffrn 1.458
_exptl_crystal_description 'plate'
_diffrn_ambient_temperature 193
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.0432
_refine_ls_wR_factor_gt 0.0432
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'C 2/c'
_symmetry_Int_Tables_number 15
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y,1/2-z
3 1/2+x,1/2+y,z
4 1/2-x,1/2+y,1/2-z
5 -x,-y,-z
6 x,-y,-1/2+z
7 -1/2-x,-1/2-y,-z
8 -1/2+x,-1/2-y,-1/2+z
_cell_length_a 12.7813(8)
_cell_length_b 14.7796(10)
_cell_length_c 25.7947(15)
_cell_angle_alpha 90
_cell_angle_beta 91.796(5)
_cell_angle_gamma 90
_cell_formula_units_Z 4
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
Fe 1.52
N 0.68
O 0.68
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C 0.59496(17) 0.32162(15) 0.06826(8)
C2 C 0.49928(18) 0.36693(16) 0.06094(8)
C3 C 0.5955(2) 0.2459(2) 0.10023(10)
C4 C 0.68954(17) 0.35469(15) 0.04579(8)
C5 C 0.78553(17) 0.30939(15) 0.05229(8)
H1 H 0.78840 0.25470 0.07160
C6 C 0.87588(17) 0.34241(15) 0.03128(8)
H2 H 0.94000 0.31080 0.03670
C7 C 0.87353(16) 0.42163(15) 0.00222(7)
C8 C 0.77885(16) 0.46617(15) -0.00576(8)
H3 H 0.77580 0.51920 -0.02660
C9 C 0.68932(17) 0.43419(15) 0.01621(8)
H4 H 0.62580 0.46680 0.01120
C10 C 0.97323(17) 0.46186(15) -0.01897(8)
N1 N 0.5967(2) 0.1838(2) 0.12725(12)
N2 N 0.42152(16) 0.40530(14) 0.05474(8)
N3 N 1.11726(16) 0.33837(14) -0.02964(8)
N4 N 0.93395(16) 0.54429(16) -0.10699(8)
C11 C 0.95169(17) 0.50667(16) -0.06932(9)
C12 C 1.05407(17) 0.39156(16) -0.02620(8)
C13 C -0.01037(17) 0.19919(15) 0.16269(8)
C14 C -0.15498(18) 0.17142(15) 0.21167(8)
H5 H -0.19520 0.18310 0.24130
C15 C -0.19119(19) 0.10678(16) 0.17591(9)
H6 H -0.25450 0.07510 0.18160
C16 C -0.13497(19) 0.08923(16) 0.13259(9)
H7 H -0.15920 0.04570 0.10790
C17 C -0.04164(18) 0.13601(16) 0.12517(8)
C18 C 0.08399(17) 0.24879(14) 0.15799(7)
C19 C 0.19823(17) 0.35166(16) 0.19497(8)
H8 H 0.21800 0.39130 0.22250
C20 C 0.26455(18) 0.34338(16) 0.15280(8)
H9 H 0.32800 0.37680 0.15250
C21 C 0.23819(18) 0.28782(16) 0.11252(8)
H10 H 0.28170 0.28360 0.08340
C22 C 0.14563(18) 0.23671(15) 0.11448(8)
C23 C 0.1117(2) 0.17342(16) 0.07598(9)
H11 H 0.15230 0.16490 0.04620
C24 C 0.03716(18) 0.49401(15) 0.27139(8)
C25 C 0.13719(18) 0.40927(17) 0.32854(8)
H12 H 0.16060 0.35220 0.34130
C26 C 0.1755(2) 0.48712(18) 0.35226(9)
H13 H 0.22370 0.48260 0.38090
C27 C 0.1446(2) 0.56979(18) 0.33476(9)
H14 H 0.17110 0.62320 0.35090
C28 C 0.0729(2) 0.57531(16) 0.29236(9)
C29 C 0.0348(2) 0.65717(18) 0.27022(10)
H15 H 0.05870 0.71320 0.28420
C30 C 0.0227(2) 0.12506(17) 0.08093(9)
H16 H 0.00240 0.08300 0.05460
N5 N -0.06637(14) 0.21735(12) 0.20597(6)
N6 N 0.10895(14) 0.30620(12) 0.19778(6)
N7 N 0.06861(14) 0.41124(12) 0.28844(6)
Fe1 Fe 0.00000 0.31109(3) 0.25000
O1 O 0.3686(3) 0.3513(4) 0.28743(15)
H17 H 0.39800 0.30450 0.29920
C31 C 0.4252(4) 0.4301(5) 0.3057(2)
H18 H 0.40510 0.44430 0.34110
H19 H 0.40840 0.48150 0.28290
H20 H 0.50050 0.41790 0.30540
C1D C 1.40504(17) 0.67838(15) -0.06826(8)
C2D C 1.50072(18) 0.63307(16) -0.06094(8)
C3D C 1.4045(2) 0.7541(2) -0.10023(10)
C4D C 1.31046(17) 0.64531(15) -0.04579(8)
C5D C 1.21447(17) 0.69061(15) -0.05229(8)
H1D H 1.21160 0.74530 -0.07160
C6D C 1.12412(17) 0.65759(15) -0.03128(8)
H2D H 1.06000 0.68920 -0.03670
C7D C 1.12647(16) 0.57837(15) -0.00222(7)
C8D C 1.22115(16) 0.53383(15) 0.00576(8)
H3D H 1.22420 0.48080 0.02660
C9D C 1.31068(17) 0.56581(15) -0.01621(8)
H4D H 1.37420 0.53320 -0.01120
C10D C 1.02677(17) 0.53814(15) 0.01897(8)
N1D N 1.4033(2) 0.8162(2) -0.12725(12)
N2D N 1.57848(16) 0.59470(14) -0.05474(8)
N3D N 0.88274(16) 0.66163(14) 0.02964(8)
N4D N 1.06605(16) 0.45571(16) 0.10699(8)
C11D C 1.04831(17) 0.49333(16) 0.06932(9)
C12D C 0.94593(17) 0.60844(16) 0.02620(8)
C24A C -0.03716(18) 0.49401(15) 0.22861(8)
C25A C -0.13719(18) 0.40927(17) 0.17146(8)
H12A H -0.16060 0.35220 0.15870
C26A C -0.1755(2) 0.48712(18) 0.14774(9)
H13A H -0.22370 0.48260 0.11910
C27A C -0.1446(2) 0.56979(18) 0.16524(9)
H14A H -0.17110 0.62320 0.14910
C28A C -0.0729(2) 0.57531(16) 0.20764(9)
C29A C -0.0348(2) 0.65717(18) 0.22978(10)
H15A H -0.05870 0.71320 0.21580
N7A N -0.06861(14) 0.41124(12) 0.21156(6)
C13A C 0.01037(17) 0.19919(15) 0.33731(8)
C14A C 0.15498(18) 0.17142(15) 0.28833(8)
H5A H 0.19520 0.18310 0.25870
C15A C 0.19119(19) 0.10678(16) 0.32409(9)
H6A H 0.25450 0.07510 0.31840
C16A C 0.13497(19) 0.08923(16) 0.36741(9)
H7A H 0.15920 0.04570 0.39210
C17A C 0.04164(18) 0.13601(16) 0.37483(8)
C18A C -0.08399(17) 0.24879(14) 0.34201(7)
C19A C -0.19823(17) 0.35166(16) 0.30503(8)
H8A H -0.21800 0.39130 0.27750
C20A C -0.26455(18) 0.34338(16) 0.34720(8)
H9A H -0.32800 0.37680 0.34750
C21A C -0.23819(18) 0.28782(16) 0.38748(8)
H10A H -0.28170 0.28360 0.41660
C22A C -0.14563(18) 0.23671(15) 0.38552(8)
C23A C -0.1117(2) 0.17342(16) 0.42402(9)
H11A H -0.15230 0.16490 0.45380
C30A C -0.0227(2) 0.12506(17) 0.41907(9)
H16A H -0.00240 0.08300 0.44540
N5A N 0.06637(14) 0.21735(12) 0.29403(6)
N6A N -0.10895(14) 0.30620(12) 0.30222(6)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
C1 C2 1.402 1_555 1_555
C2 N2 1.151 1_555 1_555
C3 C1 1.390 1_555 1_555
C4 C1 1.442 1_555 1_555
C5 C4 1.403 1_555 1_555
H1 C5 0.950 1_555 1_555
C6 C5 1.380 1_555 1_555
H2 C6 0.950 1_555 1_555
C7 C6 1.390 1_555 1_555
C8 C7 1.387 1_555 1_555
H3 C8 0.951 1_555 1_555
C9 C4 1.401 1_555 1_555
H4 C9 0.949 1_555 1_555
C10 C7 1.523 1_555 1_555
N1 C3 1.152 1_555 1_555
N3 C12 1.133 1_555 1_555
N4 C11 1.136 1_555 1_555
C11 C10 1.476 1_555 1_555
C12 C10 1.481 1_555 1_555
C13 C17 1.394 1_555 1_555
C14 H5 0.950 1_555 1_555
C15 C14 1.397 1_555 1_555
H6 C15 0.950 1_555 1_555
C16 C15 1.372 1_555 1_555
H7 C16 0.950 1_555 1_555
C17 C16 1.397 1_555 1_555
C18 C13 1.420 1_555 1_555
C19 H8 0.949 1_555 1_555
C20 C19 1.405 1_555 1_555
H9 C20 0.950 1_555 1_555
C21 C20 1.358 1_555 1_555
H10 C21 0.951 1_555 1_555
C22 C18 1.403 1_555 1_555
C23 C22 1.422 1_555 1_555
H11 C23 0.949 1_555 1_555
C24 C28 1.389 1_555 1_555
C25 H12 0.950 1_555 1_555
C26 C25 1.385 1_555 1_555
H13 C26 0.949 1_555 1_555
C27 C26 1.357 1_555 1_555
H14 C27 0.950 1_555 1_555
C28 C27 1.407 1_555 1_555
C29 C28 1.418 1_555 1_555
H15 C29 0.950 1_555 1_555
C30 C17 1.436 1_555 1_555
H16 C30 0.951 1_555 1_555
N5 C13 1.371 1_555 1_555
N6 C18 1.362 1_555 1_555
N7 C24 1.357 1_555 1_555
Fe1 N5 1.967 1_555 1_555
O1 H17 0.839 1_555 1_555
C31 O1 1.442 1_555 1_555
H18 C31 0.979 1_555 1_555
H19 C31 0.980 1_555 1_555
H20 C31 0.979 1_555 1_555
C1D C2D 1.402 1_555 1_555
C2D N2D 1.151 1_555 1_555
C3D C1D 1.390 1_555 1_555
C4D C1D 1.442 1_555 1_555
C5D C4D 1.403 1_555 1_555
H1D C5D 0.950 1_555 1_555
C6D C5D 1.380 1_555 1_555
H2D C6D 0.950 1_555 1_555
C7D C6D 1.390 1_555 1_555
C8D C7D 1.387 1_555 1_555
H3D C8D 0.951 1_555 1_555
C9D C4D 1.401 1_555 1_555
H4D C9D 0.949 1_555 1_555
C10D C7D 1.523 1_555 1_555
N1D C3D 1.152 1_555 1_555
N3D C12D 1.133 1_555 1_555
N4D C11D 1.136 1_555 1_555
C11D C10D 1.476 1_555 1_555
C12D C10D 1.481 1_555 1_555
C24A C24 1.433 1_555 1_555
C25A H12A 0.950 1_555 1_555
C26A C25A 1.385 1_555 1_555
H13A C26A 0.949 1_555 1_555
C27A C26A 1.357 1_555 1_555
H14A C27A 0.950 1_555 1_555
C28A C24A 1.389 1_555 1_555
C29A C29 1.350 1_555 1_555
H15A C29A 0.950 1_555 1_555
N7A Fe1 1.972 1_555 1_555
C13A C17A 1.394 1_555 1_555
C14A H5A 0.950 1_555 1_555
C15A C14A 1.397 1_555 1_555
H6A C15A 0.950 1_555 1_555
C16A C15A 1.372 1_555 1_555
H7A C16A 0.950 1_555 1_555
C17A C16A 1.397 1_555 1_555
C18A C13A 1.420 1_555 1_555
C19A H8A 0.949 1_555 1_555
C20A C19A 1.405 1_555 1_555
H9A C20A 0.950 1_555 1_555
C21A C20A 1.358 1_555 1_555
H10A C21A 0.951 1_555 1_555
C22A C18A 1.403 1_555 1_555
C23A C22A 1.422 1_555 1_555
H11A C23A 0.949 1_555 1_555
C30A C17A 1.436 1_555 1_555
H16A C30A 0.951 1_555 1_555
N5A Fe1 1.967 1_555 1_555
N6A Fe1 1.969 1_555 1_555
C8 C9 1.376 1_555 1_555
C14 N5 1.332 1_555 1_555
C19 N6 1.328 1_555 1_555
C21 C22 1.406 1_555 1_555
C23 C30 1.353 1_555 1_555
C25 N7 1.335 1_555 1_555
N6 Fe1 1.969 1_555 1_555
N7 Fe1 1.972 1_555 1_555
C8D C9D 1.376 1_555 1_555
C24A N7A 1.357 1_555 1_555
C25A N7A 1.335 1_555 1_555
C27A C28A 1.407 1_555 1_555
C28A C29A 1.418 1_555 1_555
C13A N5A 1.371 1_555 1_555
C14A N5A 1.332 1_555 1_555
C18A N6A 1.362 1_555 1_555
C19A N6A 1.328 1_555 1_555
C21A C22A 1.406 1_555 1_555
C23A C30A 1.353 1_555 1_555
#END

data_CSD_CIF_FOJDUE
_audit_creation_date 2005-06-30
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD FOJDUE
_database_code_depnum_ccdc_archive 'CCDC 266787'
_chemical_formula_sum 'C52 H68 N4 O5 Zn2'
_chemical_formula_moiety
;
C48 H60 N4 O4 Zn2,C4 H8 O1
;
_journal_coden_Cambridge 1096
_journal_volume 17
_journal_year 2005
_journal_page_first 50
_journal_name_full 'Chem.Mater. '
loop_
_publ_author_name
"S.Mizukami"
"H.Houjou"
"K.Sugaya"
"E.Koyama"
"H.Tokuhisa"
"T.Sasaki"
"M.Kanesato"
_chemical_name_systematic
;
bis(μ₂-N,N'-bis(3-t-Butylsalicylidene)ethylenediamine-N,N',O,O')-di-zinc(ii
) tetrahydrofuran solvate
;
_cell_volume   5018.988
_exptl_crystal_colour 'yellow'
_exptl_crystal_density_diffrn 1.27
_exptl_special_details
;
fluorescent

;
_exptl_crystal_description 'prism'
_diffrn_ambient_temperature 193.1
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.049
_refine_ls_wR_factor_gt 0.049
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 21/c'
_symmetry_Int_Tables_number 14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,1/2+y,1/2-z
3 -x,-y,-z
4 x,-1/2-y,-1/2+z
_cell_length_a 15.307(6)
_cell_length_b 19.782(6)
_cell_length_c 16.817(7)
_cell_angle_alpha 90
_cell_angle_beta 99.73(4)
_cell_angle_gamma 90
_cell_formula_units_Z 4
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
N 0.68
O 0.68
Zn 1.45
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Zn1 Zn -0.16982(3) -0.08365(2) -0.91413(2)
Zn2 Zn -0.36950(3) -0.12177(2) -1.09342(3)
O1 O -0.2136(2) -0.0369(1) -0.8307(1)
O2 O -0.3589(2) -0.0995(1) -1.2013(2)
O3 O -0.0459(2) -0.1056(1) -0.8937(1)
O4 O -0.4767(2) -0.1585(1) -1.0689(2)
C1 C -0.0820(4) -0.1760(3) -0.5520(5)
N1 N -0.2267(3) -0.1717(2) -0.8983(2)
N2 N -0.2742(2) -0.1919(2) -1.0801(2)
N3 N -0.1667(2) -0.0396(1) -1.0203(2)
N4 N -0.3638(2) -0.0455(1) -1.0137(2)
C2 C -0.2054(4) -0.2328(2) -0.9468(3)
C3 C -0.2687(4) -0.2459(2) -1.0177(3)
C4 C -0.2360(3) 0.0054(2) -1.0634(2)
C5 C -0.3116(3) 0.0165(2) -1.0176(3)
C6 C -0.2640(3) -0.1803(3) -0.8369(3)
C7 C -0.2818(3) -0.1319(3) -0.7775(3)
C8 C -0.2521(3) -0.0632(2) -0.7740(2)
C9 C -0.2662(4) -0.0225(3) -0.7078(3)
C10 C -0.3140(4) -0.0503(4) -0.6523(3)
C11 C -0.3446(4) -0.1166(4) -0.6576(4)
C12 C -0.3267(3) -0.1569(3) -0.7175(3)
C13 C -0.2356(5) 0.0487(3) -0.7012(3)
C14 C -0.1366(5) 0.0525(3) -0.6999(3)
C15 C -0.2833(5) 0.0925(3) -0.7702(3)
C16 C -0.2509(7) 0.0820(4) -0.6210(4)
C17 C -0.2209(3) -0.1957(2) -1.1318(3)
C18 C -0.2189(3) -0.1535(2) -1.2016(3)
C19 C -0.2893(3) -0.1097(2) -1.2354(2)
C20 C -0.2852(3) -0.0757(2) -1.3099(2)
C21 C -0.2090(4) -0.0838(3) -1.3426(3)
C22 C -0.1388(4) -0.1251(3) -1.3083(3)
C23 C -0.1443(3) -0.1605(3) -1.2399(3)
C24 C -0.3632(3) -0.0325(2) -1.3502(2)
C25 C -0.3763(3) 0.0284(2) -1.2971(3)
C26 C -0.3469(5) -0.0039(3) -1.4320(3)
C27 C -0.4473(4) -0.0746(3) -1.3664(3)
C28 C -0.0993(2) -0.0499(2) -1.0555(2)
C29 C -0.0208(2) -0.0891(2) -1.0280(2)
C30 C 0.0034(2) -0.1150(2) -0.9487(2)
C31 C 0.0853(3) -0.1511(2) -0.9280(3)
C32 C 0.1361(3) -0.1604(2) -0.9876(3)
C33 C 0.1126(3) -0.1346(2) -1.0653(3)
C34 C 0.0365(3) -0.0986(2) -1.0847(2)
C35 C 0.1131(3) -0.1780(3) -0.8416(3)
C36 C 0.0443(3) -0.2296(3) -0.8218(3)
C37 C 0.2035(3) -0.2134(3) -0.8309(3)
C38 C 0.1219(3) -0.1197(3) -0.7807(3)
C39 C -0.4086(2) -0.0504(2) -0.9548(2)
C40 C -0.4678(2) -0.1047(2) -0.9406(2)
C41 C -0.4988(2) -0.1561(2) -0.9974(2)
C42 C -0.5579(3) -0.2067(2) -0.9755(3)
C43 C -0.5787(3) -0.2037(2) -0.8993(3)
C44 C -0.5489(3) -0.1531(3) -0.8440(3)
C45 C -0.4945(3) -0.1035(2) -0.8645(2)
C46 C -0.5944(3) -0.2616(2) -1.0362(3)
C47 C -0.5188(3) -0.3029(2) -1.0630(3)
C48 C -0.6535(3) -0.3123(3) -0.9998(4)
C49 C -0.6512(3) -0.2294(3) -1.1097(3)
C50 C -0.0794(7) -0.1145(5) -0.580(1)
C51 C 0.006(1) -0.0906(6) -0.557(1)
C52 C 0.0574(7) -0.1544(7) -0.5648(7)
O5 O -0.0071(7) -0.1985(6) -0.569(1)
H1 H -0.2005(4) -0.2715(2) -0.9128(3)
H2 H -0.1503(4) -0.2246(2) -0.9638(3)
H3 H -0.2557(4) -0.2877(2) -1.0408(3)
H4 H -0.3250(4) -0.2485(2) -1.0013(3)
H5 H -0.2595(3) -0.0145(2) -1.1139(2)
H6 H -0.2098(3) 0.0477(2) -1.0721(2)
H7 H -0.2874(3) 0.0304(2) -0.9643(3)
H8 H -0.3496(3) 0.0509(2) -1.0433(3)
H9 H -0.2826(3) -0.2253(3) -0.8292(3)
H10 H -0.3258(4) -0.0229(4) -0.6090(3)
H11 H -0.3786(4) -0.1331(4) -0.6194(4)
H12 H -0.3448(3) -0.2029(3) -0.7193(3)
H13 H -0.1236(5) 0.0337(3) -0.7486(3)
H14 H -0.1070(5) 0.0273(3) -0.6553(3)
H15 H -0.1172(5) 0.0981(3) -0.6954(3)
H16 H -0.2628(5) 0.1379(3) -0.7655(3)
H17 H -0.3447(5) 0.0914(3) -0.7674(3)
H18 H -0.2740(5) 0.0745(3) -0.8205(3)
H19 H -0.2304(7) 0.1274(4) -0.6178(4)
H20 H -0.2204(7) 0.0571(4) -0.5764(4)
H21 H -0.3127(7) 0.0813(4) -0.6198(4)
H22 H -0.1776(3) -0.2305(2) -1.1224(3)
H23 H -0.2043(4) -0.0600(3) -1.3908(3)
H24 H -0.0876(4) -0.1287(3) -1.3330(3)
H25 H -0.0973(3) -0.1897(3) -1.2172(3)
H26 H -0.3244(3) 0.0556(2) -1.2895(3)
H27 H -0.3875(3) 0.0131(2) -1.2462(3)
H28 H -0.4252(3) 0.0544(2) -1.3228(3)
H29 H -0.3386(5) -0.0400(3) -1.4672(3)
H30 H -0.2952(5) 0.0236(3) -1.4231(3)
H31 H -0.3963(5) 0.0226(3) -1.4557(3)
H32 H -0.4951(4) -0.0473(3) -1.3916(3)
H33 H -0.4600(4) -0.0913(3) -1.3166(3)
H34 H -0.4394(4) -0.1115(3) -1.4006(3)
H35 H -0.1018(2) -0.0287(2) -1.1066(2)
H36 H 0.1894(3) -0.1857(2) -0.9746(3)
H37 H 0.1497(3) -0.1420(2) -1.1044(3)
H38 H 0.0212(3) -0.0795(2) -1.1371(2)
H39 H -0.0126(3) -0.2093(3) -0.8264(3)
H40 H 0.0617(3) -0.2464(3) -0.7685(3)
H41 H 0.0419(3) -0.2659(3) -0.8592(3)
H42 H 0.1989(3) -0.2497(3) -0.8683(3)
H43 H 0.2191(3) -0.2305(3) -0.7776(3)
H44 H 0.2478(3) -0.1827(3) -0.8417(3)
H45 H 0.1665(3) -0.0895(3) -0.7921(3)
H46 H 0.1378(3) -0.1366(3) -0.7273(3)
H47 H 0.0670(3) -0.0964(3) -0.7855(3)
H48 H -0.4020(2) -0.0143(2) -0.9171(2)
H49 H -0.6151(3) -0.2384(2) -0.8834(3)
H50 H -0.5664(3) -0.1529(3) -0.7925(3)
H51 H -0.4747(3) -0.0683(2) -0.8275(2)
H52 H -0.5433(3) -0.3357(2) -1.1017(3)
H53 H -0.4855(3) -0.3249(2) -1.0176(3)
H54 H -0.4812(3) -0.2733(2) -1.0863(3)
H55 H -0.7013(3) -0.2890(3) -0.9828(4)
H56 H -0.6191(3) -0.3342(3) -0.9549(4)
H57 H -0.6761(3) -0.3451(3) -1.0393(4)
H58 H -0.6164(3) -0.1976(3) -1.1329(3)
H59 H -0.7003(3) -0.2070(3) -1.0937(3)
H60 H -0.6719(3) -0.2633(3) -1.1482(3)
H61 H -0.1206(7) -0.0862(5) -0.559(1)
H62 H -0.0939(7) -0.1161(5) -0.637(1)
H63 H 0.015(1) -0.0736(6) -0.503(1)
H64 H 0.021(1) -0.0568(6) -0.592(1)
H65 H 0.1034(7) -0.1596(7) -0.5196(7)
H66 H 0.0820(7) -0.1556(7) -0.6130(7)
H67 H -0.1304(4) -0.2024(3) -0.5779(5)
H68 H -0.0834(4) -0.1738(3) -0.4958(5)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Zn1 O1 1.895 1_555 1_555
Zn2 O2 1.900 1_555 1_555
O1 C8 1.310 1_555 1_555
O2 C19 1.308 1_555 1_555
O3 Zn1 1.919 1_555 1_555
O4 Zn2 1.902 1_555 1_555
C1 C50 1.308 1_555 1_555
N1 Zn1 1.985 1_555 1_555
N2 Zn2 1.998 1_555 1_555
N3 Zn1 1.995 1_555 1_555
N4 Zn2 2.010 1_555 1_555
C2 N1 1.524 1_555 1_555
C3 N2 1.490 1_555 1_555
C4 N3 1.478 1_555 1_555
C5 N4 1.471 1_555 1_555
C6 N1 1.273 1_555 1_555
C7 C6 1.442 1_555 1_555
C8 C7 1.431 1_555 1_555
C9 C8 1.420 1_555 1_555
C10 C9 1.393 1_555 1_555
C11 C10 1.390 1_555 1_555
C12 C7 1.403 1_555 1_555
C13 C9 1.483 1_555 1_555
C14 C13 1.514 1_555 1_555
C15 C13 1.531 1_555 1_555
C16 C13 1.554 1_555 1_555
C17 N2 1.291 1_555 1_555
C18 C17 1.445 1_555 1_555
C19 C18 1.424 1_555 1_555
C20 C19 1.433 1_555 1_555
C21 C20 1.380 1_555 1_555
C22 C21 1.395 1_555 1_555
C23 C18 1.409 1_555 1_555
C24 C20 1.530 1_555 1_555
C25 C24 1.533 1_555 1_555
C26 C24 1.546 1_555 1_555
C27 C24 1.519 1_555 1_555
C28 N3 1.289 1_555 1_555
C29 C28 1.439 1_555 1_555
C30 O3 1.302 1_555 1_555
C31 C30 1.434 1_555 1_555
C32 C31 1.381 1_555 1_555
C33 C32 1.392 1_555 1_555
C34 C29 1.413 1_555 1_555
C35 C31 1.538 1_555 1_555
C36 C35 1.543 1_555 1_555
C37 C35 1.534 1_555 1_555
C38 C35 1.533 1_555 1_555
C39 N4 1.300 1_555 1_555
C40 C39 1.451 1_555 1_555
C41 O4 1.304 1_555 1_555
C42 C41 1.438 1_555 1_555
C43 C42 1.373 1_555 1_555
C44 C43 1.390 1_555 1_555
C45 C40 1.408 1_555 1_555
C46 C42 1.530 1_555 1_555
C47 C46 1.545 1_555 1_555
C48 C46 1.545 1_555 1_555
C49 C46 1.525 1_555 1_555
C50 C51 1.382 1_555 1_555
C51 C52 1.505 1_555 1_555
C52 O5 1.310 1_555 1_555
O5 C1 1.306 1_555 1_555
H1 C2 0.951 1_555 1_555
H2 C2 0.949 1_555 1_555
H3 C3 0.949 1_555 1_555
H4 C3 0.950 1_555 1_555
H5 C4 0.950 1_555 1_555
H6 C4 0.950 1_555 1_555
H7 C5 0.951 1_555 1_555
H8 C5 0.950 1_555 1_555
H9 C6 0.950 1_555 1_555
H10 C10 0.949 1_555 1_555
H11 C11 0.950 1_555 1_555
H12 C12 0.950 1_555 1_555
H13 C14 0.951 1_555 1_555
H14 C14 0.949 1_555 1_555
H15 C14 0.949 1_555 1_555
H16 C15 0.950 1_555 1_555
H17 C15 0.949 1_555 1_555
H18 C15 0.950 1_555 1_555
H19 C16 0.950 1_555 1_555
H20 C16 0.951 1_555 1_555
H21 C16 0.950 1_555 1_555
H22 C17 0.950 1_555 1_555
H23 C21 0.951 1_555 1_555
H24 C22 0.950 1_555 1_555
H25 C23 0.951 1_555 1_555
H26 C25 0.950 1_555 1_555
H27 C25 0.950 1_555 1_555
H28 C25 0.950 1_555 1_555
H29 C26 0.950 1_555 1_555
H30 C26 0.951 1_555 1_555
H31 C26 0.951 1_555 1_555
H32 C27 0.950 1_555 1_555
H33 C27 0.950 1_555 1_555
H34 C27 0.950 1_555 1_555
H35 C28 0.951 1_555 1_555
H36 C32 0.951 1_555 1_555
H37 C33 0.950 1_555 1_555
H38 C34 0.951 1_555 1_555
H39 C36 0.950 1_555 1_555
H40 C36 0.951 1_555 1_555
H41 C36 0.951 1_555 1_555
H42 C37 0.949 1_555 1_555
H43 C37 0.950 1_555 1_555
H44 C37 0.950 1_555 1_555
H45 C38 0.951 1_555 1_555
H46 C38 0.951 1_555 1_555
H47 C38 0.950 1_555 1_555
H48 C39 0.949 1_555 1_555
H49 C43 0.951 1_555 1_555
H50 C44 0.949 1_555 1_555
H51 C45 0.949 1_555 1_555
H52 C47 0.950 1_555 1_555
H53 C47 0.949 1_555 1_555
H54 C47 0.951 1_555 1_555
H55 C48 0.949 1_555 1_555
H56 C48 0.949 1_555 1_555
H57 C48 0.951 1_555 1_555
H58 C49 0.950 1_555 1_555
H59 C49 0.950 1_555 1_555
H60 C49 0.949 1_555 1_555
H61 C50 0.955 1_555 1_555
H62 C50 0.947 1_555 1_555
H63 C51 0.956 1_555 1_555
H64 C51 0.944 1_555 1_555
H65 C52 0.950 1_555 1_555
H66 C52 0.950 1_555 1_555
H67 C1 0.950 1_555 1_555
H68 C1 0.950 1_555 1_555
C2 C3 1.427 1_555 1_555
C4 C5 1.511 1_555 1_555
C11 C12 1.349 1_555 1_555
C22 C23 1.361 1_555 1_555
C29 C30 1.418 1_555 1_555
C33 C34 1.357 1_555 1_555
C40 C41 1.421 1_555 1_555
C44 C45 1.368 1_555 1_555
#END

data_CSD_CIF_FORNOP
_audit_creation_date 1988-04-27
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD FORNOP
_chemical_formula_sum 'C11 H33 F6 O12 P5 Pt1'
_chemical_formula_moiety
;
C11 H33 O12 P4 Pt1 1+,F6 P1 1-
;
_journal_coden_Cambridge 9
_journal_volume 26
_journal_year 1987
_journal_page_first 3453
_journal_name_full 'Inorg.Chem. '
loop_
_publ_author_name
"Q.-B.Bao"
"S.J.Geib"
"A.L.Rheingold"
"T.B.Brill"
_chemical_name_systematic
;
tris(Trimethylphosphito)-dimethylphosphonato-platinum(ii) hexafluorophosphate
;
_cell_volume   5760.360
_exptl_crystal_density_diffrn 1.89
_diffrn_ambient_temperature ?
_diffrn_special_details
;
The study was carried out at room temperature,in the range 283-303K

;
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.0453
_refine_ls_wR_factor_gt 0.0453
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'C 2/c'
_symmetry_Int_Tables_number 15
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2+x,1/2+y,z
3 -x,y,1/2-z
4 1/2-x,1/2+y,1/2-z
5 -x,-y,-z
6 -1/2-x,-1/2-y,-z
7 x,-y,-1/2+z
8 -1/2+x,-1/2-y,-1/2+z
_cell_length_a 36.64(1)
_cell_length_b 8.298(2)
_cell_length_c 22.087(6)
_cell_angle_alpha 90
_cell_angle_beta 120.93(2)
_cell_angle_gamma 90
_cell_formula_units_Z 8
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
F 0.64
O 0.68
P 1.05
Pt 1.50
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Pt1 Pt 0.15387(1) 1.00560(5) 0.28119(2)
P1 P 0.2221(1) 0.9074(3) 0.3231(1)
P2 P 0.1334(1) 0.8837(3) 0.1754(1)
P3 P 0.0900(1) 1.1413(4) 0.2333(1)
P4 P 0.1712(1) 1.0770(4) 0.3933(1)
P5 P 0.4400(1) 0.1142(3) 0.0625(2)
F1 F 0.4392(2) -0.0647(7) 0.0762(4)
F2 F 0.4413(2) 0.2925(7) 0.0484(4)
F3 F 0.4766(4) 0.0857(8) 0.0501(9)
F4 F 0.4683(4) 0.1432(8) 0.1410(3)
F5 F 0.4085(4) 0.0870(8) -0.0155(3)
F6 F 0.4022(4) 0.1413(8) 0.0713(9)
O1 O 0.2338(2) 0.7412(8) 0.3474(4)
O2 O 0.2515(2) 1.0369(9) 0.3815(4)
C1 C 0.2965(4) 1.0321(16) 0.4173(6)
O3 O 0.2320(2) 0.9504(9) 0.2625(4)
C2 C 0.2502(4) 0.8474(18) 0.2342(7)
O4 O 0.1527(2) 0.7101(8) 0.1796(4)
C3 C 0.1424(5) 0.5836(17) 0.2115(8)
O5 O 0.1449(3) 0.9616(9) 0.1223(4)
C4 C 0.1541(4) 1.1280(15) 0.1220(6)
O6 O 0.0843(2) 0.8555(10) 0.1359(4)
C5 C 0.0614(4) 0.7871(22) 0.0657(7)
O7 O 0.0508(3) 1.0577(12) 0.2285(5)
C6 C 0.0500(5) 0.9032(21) 0.2532(9)
O8 O 0.0954(3) 1.3031(10) 0.2735(4)
C7 C 0.0633(5) 1.3965(23) 0.2741(10)
O9 O 0.0752(2) 1.1981(10) 0.1578(4)
C8 C 0.0335(4) 1.2317(25) 0.1038(7)
O10 O 0.1285(2) 1.0739(10) 0.3939(3)
C9 C 0.1251(4) 1.1145(49) 0.4542(7)
O11 O 0.1932(3) 1.2369(10) 0.4266(4)
C10 C 0.2041(5) 1.3584(14) 0.3970(7)
O12 O 0.2022(3) 0.9624(10) 0.4558(4)
C11 C 0.1919(5) 0.7966(16) 0.4559(7)
H1 H 0.30800 1.11960 0.45030
H2 H 0.30580 1.04130 0.38390
H3 H 0.30630 0.93170 0.44220
H4 H 0.25260 0.90380 0.19840
H5 H 0.23240 0.75440 0.21380
H6 H 0.27800 0.81420 0.27100
H7 H 0.15610 0.48610 0.21040
H8 H 0.11210 0.56780 0.18610
H9 H 0.15190 0.61120 0.25960
H10 H 0.16040 1.14830 0.08560
H11 H 0.17810 1.15720 0.16700
H12 H 0.12980 1.19080 0.11330
H13 H 0.03180 0.77820 0.05050
H14 H 0.07260 0.68200 0.06650
H15 H 0.06460 0.85500 0.03360
H16 H 0.02210 0.88180 0.24530
H17 H 0.07050 0.89690 0.30290
H18 H 0.05680 0.82500 0.22850
H19 H 0.07580 1.48990 0.30320
H20 H 0.04930 1.33290 0.29260
H21 H 0.04300 1.42970 0.22680
H22 H 0.03360 1.26680 0.06250
H23 H 0.02180 1.31530 0.11890
H24 H 0.01640 1.13630 0.09290
H25 H 0.09600 1.10600 0.44190
H26 H 0.13490 1.22280 0.46870
H27 H 0.14220 1.04170 0.49220
H28 H 0.21590 1.44640 0.42960
H29 H 0.17920 1.39440 0.35450
H30 H 0.22470 1.31970 0.38610
H31 H 0.21400 0.74560 0.49780
H32 H 0.18920 0.74410 0.41510
H33 H 0.16540 0.78850 0.45490
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Pt1 P1 2.322 1_555 1_555
P1 O1 1.462 1_555 1_555
P2 Pt1 2.290 1_555 1_555
P3 Pt1 2.306 1_555 1_555
P4 Pt1 2.296 1_555 1_555
P5 F1 1.518 1_555 1_555
F2 P5 1.518 1_555 1_555
F3 P5 1.519 1_555 1_555
F4 P5 1.514 1_555 1_555
F5 P5 1.519 1_555 1_555
F6 P5 1.511 1_555 1_555
O2 P1 1.597 1_555 1_555
C1 O2 1.416 1_555 1_555
O3 P1 1.597 1_555 1_555
C2 O3 1.412 1_555 1_555
O4 P2 1.586 1_555 1_555
C3 O4 1.419 1_555 1_555
O5 P2 1.574 1_555 1_555
C4 O5 1.422 1_555 1_555
O6 P2 1.562 1_555 1_555
C5 O6 1.447 1_555 1_555
O7 P3 1.549 1_555 1_555
C6 O7 1.399 1_555 1_555
O8 P3 1.565 1_555 1_555
C7 O8 1.414 1_555 1_555
O9 P3 1.539 1_555 1_555
C8 O9 1.401 1_555 1_555
O10 P4 1.572 1_555 1_555
C9 O10 1.440 1_555 1_555
O11 P4 1.530 1_555 1_555
C10 O11 1.368 1_555 1_555
O12 P4 1.577 1_555 1_555
C11 O12 1.427 1_555 1_555
H1 C1 0.959 1_555 1_555
H2 C1 0.962 1_555 1_555
H3 C1 0.960 1_555 1_555
H4 C2 0.961 1_555 1_555
H5 C2 0.960 1_555 1_555
H6 C2 0.961 1_555 1_555
H7 C3 0.959 1_555 1_555
H8 C3 0.961 1_555 1_555
H9 C3 0.960 1_555 1_555
H10 C4 0.959 1_555 1_555
H11 C4 0.960 1_555 1_555
H12 C4 0.962 1_555 1_555
H13 C5 0.959 1_555 1_555
H14 C5 0.960 1_555 1_555
H15 C5 0.959 1_555 1_555
H16 C6 0.961 1_555 1_555
H17 C6 0.961 1_555 1_555
H18 C6 0.959 1_555 1_555
H19 C7 0.960 1_555 1_555
H20 C7 0.961 1_555 1_555
H21 C7 0.960 1_555 1_555
H22 C8 0.959 1_555 1_555
H23 C8 0.961 1_555 1_555
H24 C8 0.960 1_555 1_555
H25 C9 0.958 1_555 1_555
H26 C9 0.960 1_555 1_555
H27 C9 0.960 1_555 1_555
H28 C10 0.958 1_555 1_555
H29 C10 0.960 1_555 1_555
H30 C10 0.958 1_555 1_555
H31 C11 0.960 1_555 1_555
H32 C11 0.959 1_555 1_555
H33 C11 0.962 1_555 1_555
#END

data_CSD_CIF_FUBWOO
_audit_creation_date 1988-06-10
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD FUBWOO
_chemical_formula_sum 'C16 H16 O2 Ru2'
_chemical_formula_moiety
;
C16 H16 O2 Ru2
;
_journal_coden_Cambridge 186
_journal_year 1987
_journal_page_first 2703
_journal_name_full 'J.Chem.Soc.,Dalton Trans. '
loop_
_publ_author_name
"G.S.Lewandos"
"S.A.R.Knox"
"A.G.Orpen"
_chemical_name_systematic
;
(μ₂-trans-η²,η²-Buta-1,3-diene)-bis(carbonyl-(η⁵-cyclopentadienyl)
-ruthenium(i))
;
_cell_volume    759.313
_exptl_crystal_colour 'dark red'
_exptl_crystal_density_diffrn 1.93
_diffrn_ambient_temperature ?
_diffrn_special_details
;
The study was carried out at room temperature,in the range 283-303K

;
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.038
_refine_ls_wR_factor_gt 0.038
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'I 2'
_symmetry_Int_Tables_number 5
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2+x,1/2+y,1/2+z
3 -x,y,-z
4 1/2-x,1/2+y,1/2-z
_cell_length_a 11.544(6)
_cell_length_b 7.841(4)
_cell_length_c 8.622(4)
_cell_angle_alpha 90
_cell_angle_beta 103.36(4)
_cell_angle_gamma 90
_cell_formula_units_Z 2
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
O 0.68
Ru 1.40
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Ru1 Ru 0.9761(1) 1.00000 0.6561(1)
C1 C 1.1386(8) 1.0040(41) 0.7229(9)
O1 O 1.2415(6) 0.9946(32) 0.7749(8)
C2 C 0.9808(12) 0.7333(14) 0.7275(14)
C3 C 0.9566(9) 0.7410(11) 0.5507(11)
C4 C 0.8324(13) 1.0514(18) 0.7874(19)
C5 C 0.9259(14) 1.1600(18) 0.8408(15)
C6 C 0.9332(22) 1.2719(27) 0.6951(23)
C7 C 0.8503(14) 1.2240(19) 0.5844(17)
C8 C 0.7842(12) 1.0821(25) 0.6252(20)
H1 H 0.8717(29) 0.7452(79) 0.5026(69)
H2 H 0.9297(38) 0.7387(50) 0.7944(46)
H3 H 1.0610(27) 0.7135(51) 0.7756(48)
H4 H 0.80430 0.96740 0.85090
H5 H 0.97640 1.11550 0.94610
H6 H 0.98980 1.36060 0.69140
H7 H 0.83240 1.27650 0.48100
H8 H 0.72040 1.02140 0.55600
Ru1B Ru 1.0239(1) 1.00000 0.3439(1)
C3B C 1.0434(9) 0.7410(11) 0.4493(11)
C1B C 0.8614(8) 1.0040(41) 0.2771(9)
C2B C 1.0192(12) 0.7333(14) 0.2725(14)
C4B C 1.1676(13) 1.0514(18) 0.2126(19)
C5B C 1.0741(14) 1.1600(18) 0.1592(15)
C6B C 1.0668(22) 1.2719(27) 0.3049(23)
C7B C 1.1497(14) 1.2240(19) 0.4156(17)
C8B C 1.2158(12) 1.0821(25) 0.3748(20)
H1B H 1.1283(29) 0.7452(79) 0.4974(69)
O1B O 0.7585(6) 0.9946(32) 0.2251(8)
H2B H 1.0703(38) 0.7387(50) 0.2056(46)
H3B H 0.9390(27) 0.7135(51) 0.2244(48)
H4B H 1.19570 0.96740 0.14910
H5B H 1.02360 1.11550 0.05390
H6B H 1.01020 1.36060 0.30860
H7B H 1.16760 1.27650 0.51900
H8B H 1.27960 1.02140 0.44400
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Ru1 C1 1.831 1_555 1_555
C1 O1 1.171 1_555 1_555
C2 Ru1 2.177 1_555 1_555
C3 Ru1 2.215 1_555 1_555
C4 Ru1 2.250 1_555 1_555
C5 Ru1 2.207 1_555 1_555
C6 Ru1 2.232 1_555 1_555
C7 Ru1 2.272 1_555 1_555
C8 Ru1 2.263 1_555 1_555
H1 C3 0.973 1_555 1_555
H2 C2 0.916 1_555 1_555
H3 C2 0.936 1_555 1_555
H4 C4 0.960 1_555 1_555
H5 C5 1.020 1_555 1_555
H6 C6 0.960 1_555 1_555
H7 C7 0.960 1_555 1_555
H8 C8 0.960 1_555 1_555
Ru1B Ru1 2.870 1_555 1_555
C3B C3 1.474 1_555 1_555
C1B Ru1B 1.831 1_555 1_555
C2B Ru1B 2.177 1_555 1_555
C4B Ru1B 2.250 1_555 1_555
C5B Ru1B 2.207 1_555 1_555
C6B Ru1B 2.232 1_555 1_555
C7B Ru1B 2.272 1_555 1_555
C8B Ru1B 2.263 1_555 1_555
H1B C3B 0.973 1_555 1_555
O1B C1B 1.171 1_555 1_555
H2B C2B 0.916 1_555 1_555
H3B C2B 0.936 1_555 1_555
H4B C4B 0.960 1_555 1_555
H5B C5B 1.020 1_555 1_555
H6B C6B 0.960 1_555 1_555
H7B C7B 0.960 1_555 1_555
H8B C8B 0.960 1_555 1_555
C2 C3 1.486 1_555 1_555
C4 C5 1.368 1_555 1_555
C4 C8 1.401 1_555 1_555
C5 C6 1.550 1_555 1_555
C6 C7 1.243 1_555 1_555
C7 C8 1.438 1_555 1_555
Ru1B C3B 2.215 1_555 1_555
C3B C2B 1.486 1_555 1_555
C4B C5B 1.368 1_555 1_555
C4B C8B 1.401 1_555 1_555
C5B C6B 1.550 1_555 1_555
C6B C7B 1.243 1_555 1_555
C7B C8B 1.438 1_555 1_555
#END

data_CSD_CIF_FUGZUE
_audit_creation_date 2015-03-26
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD FUGZUE
_database_code_depnum_ccdc_archive 'CCDC 1000024'
_chemical_formula_sum 'C20 H46 Co2 K2 N8 O12 S3'
_chemical_formula_moiety
;
C20 H38 Co2 N8 O8 S3 2-,4(H2 O1),2(K1 1+)
;
_journal_coden_Cambridge 440
_journal_volume 39
_journal_year 2015
_journal_page_first 4093
_journal_name_full 'New J.Chem. '
loop_
_publ_author_name
"M.Strianese"
"S.Mirra"
"V.Bertolasi"
"S.Milione"
"C.Pellecchia"
_chemical_name_systematic
;
dipotassium 
bis(N,N'-dihydroxybutane-2,3-diiminato)-bis(N,N'-dihydroxybutane-2,3-diimine)-
diethyl-(μ-trisulfanato)-di-cobaltate tetrahydrate
;
_cell_volume   1832.955
_exptl_crystal_colour 'brown'
_exptl_crystal_density_diffrn 1.6
_exptl_crystal_description 'prismatic'
_diffrn_ambient_temperature 295
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.0355
_refine_ls_wR_factor_gt 0.0355
_symmetry_cell_setting triclinic
_symmetry_space_group_name_H-M 'P -1'
_symmetry_Int_Tables_number 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,-z
_cell_length_a 10.7251(2)
_cell_length_b 11.4534(2)
_cell_length_c 16.0740(3)
_cell_angle_alpha 95.3842(7)
_cell_angle_beta 108.6656(7)
_cell_angle_gamma 97.8766(8)
_cell_formula_units_Z 2
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
Co 1.26
K 2.03
N 0.68
O 0.68
S 1.02
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Co1 Co 0.52684(2) 0.372402(19) 0.717249(14)
N1 N 0.62454(14) 0.32039(14) 0.82059(10)
O1 O 0.65630(14) 0.38431(14) 0.90218(8)
C1 C 0.65112(19) 0.21403(18) 0.81252(13)
C2 C 0.60049(19) 0.15508(17) 0.72075(14)
N2 N 0.53959(15) 0.22262(13) 0.66605(10)
O2 O 0.48748(14) 0.18342(13) 0.57752(9)
N3 N 0.51793(15) 0.52532(13) 0.76623(10)
O3 O 0.56955(15) 0.56683(13) 0.85474(9)
H1 H 0.619(3) 0.494(3) 0.883(2)
C3 C 0.46358(19) 0.59543(16) 0.71219(14)
C4 C 0.40972(18) 0.53644(18) 0.62028(13)
N4 N 0.43025(15) 0.42715(14) 0.61309(10)
O4 O 0.38501(15) 0.36118(16) 0.53068(9)
H2 H 0.411(3) 0.296(3) 0.5400(19)
C5 C 0.7220(3) 0.1562(3) 0.88947(18)
H3 H 0.78930 0.21490 0.93330
H4 H 0.76320 0.09520 0.86950
H5 H 0.65890 0.12140 0.91510
C6 C 0.6134(3) 0.0305(2) 0.6923(2)
H6 H 0.55600 0.00450 0.63190
H7 H 0.58800 -0.02130 0.73000
H8 H 0.70440 0.02820 0.69660
C7 C 0.4579(3) 0.72176(19) 0.74089(19)
H9 H 0.38550 0.72390 0.76360
H10 H 0.44390 0.76460 0.69110
H11 H 0.54050 0.75800 0.78650
C8 C 0.3410(3) 0.5937(3) 0.54275(17)
H12 H 0.40490 0.62600 0.51680
H13 H 0.30150 0.65660 0.56210
H14 H 0.27260 0.53540 0.49940
C9 C 0.70102(19) 0.44473(19) 0.70059(13)
H15 H 0.73680 0.38050 0.67770
H16 H 0.67950 0.49640 0.65540
C10 C 0.8103(2) 0.5156(2) 0.78174(17)
H17 H 0.77580 0.57750 0.80720
H18 H 0.88360 0.55040 0.76480
H19 H 0.84080 0.46370 0.82460
S1 S 0.32120(4) 0.29159(4) 0.73552(3)
S2 S 0.35511(5) 0.17020(4) 0.82388(3)
S3 S 0.30191(5) -0.00243(4) 0.76153(3)
Co2 Co 0.08015(2) -0.07800(2) 0.753629(16)
N5 N 0.12741(17) -0.22839(14) 0.77188(12)
O5 O 0.18074(18) -0.25726(15) 0.85404(11)
C11 C 0.1010(2) -0.30526(17) 0.70076(16)
C12 C 0.0475(2) -0.25528(17) 0.61907(15)
N6 N 0.03582(15) -0.14430(13) 0.63484(11)
O6 O -0.00994(15) -0.08369(13) 0.56645(9)
N7 N 0.12151(16) -0.00922(15) 0.87184(11)
O7 O 0.18002(19) -0.06411(17) 0.94236(10)
H20 H 0.177(3) -0.146(3) 0.911(2)
C13 C 0.0981(2) 0.09721(18) 0.88683(13)
C14 C 0.03866(18) 0.14357(16) 0.80368(13)
N8 N 0.02326(15) 0.06781(13) 0.73479(10)
O8 O -0.03002(15) 0.09945(13) 0.65233(10)
H21 H -0.022(3) 0.029(3) 0.612(2)
C15 C 0.1209(3) -0.43210(19) 0.7032(2)
H22 H 0.17110 -0.44160 0.76270
H23 H 0.16890 -0.45220 0.66430
H24 H 0.03550 -0.48370 0.68430
C16 C 0.0048(3) -0.3209(2) 0.52704(18)
H25 H -0.09020 -0.32790 0.49970
H26 H 0.02780 -0.39890 0.52920
H27 H 0.04930 -0.27800 0.49300
C17 C 0.1280(3) 0.1633(3) 0.97751(16)
H28 H 0.04770 0.15630 0.99250
H29 H 0.16120 0.24590 0.97860
H30 H 0.19410 0.13030 1.01980
C18 C 0.0003(2) 0.26358(18) 0.79704(17)
H31 H 0.05050 0.30790 0.76680
H32 H 0.01930 0.30540 0.85560
H33 H -0.09350 0.25470 0.76450
C19 C -0.1041(2) -0.14731(19) 0.75805(17)
H34 H -0.09120 -0.20450 0.79950
H35 H -0.13780 -0.08300 0.78280
C20 C -0.2107(3) -0.2070(3) 0.6740(2)
H36 H -0.22500 -0.15250 0.63130
H37 H -0.29210 -0.23100 0.68560
H38 H -0.18350 -0.27580 0.65100
K1 K 0.23332(5) 0.07016(5) 0.56831(3)
K2 K 0.53705(6) 0.32521(4) 1.02785(4)
O9 O 0.4805(3) 0.10178(18) 1.06083(15)
H39 H 0.57720 0.11110 1.06690
H40 H 0.42410 0.06120 1.01630
O10 O 0.6684(2) 0.55793(18) 1.07327(14)
H41 H 0.685(3) 0.585(3) 1.124(3)
H42 H 0.735(3) 0.547(3) 1.070(2)
O11 O 0.2861(3) -0.1268(2) 0.47801(15)
H43 H 0.214(5) -0.148(4) 0.429(4)
H44 H 0.360(5) -0.128(4) 0.480(3)
O12 O 0.1122(3) 0.5357(4) 0.9544(3)
H45 H 0.10710 0.46380 0.98380
H46 H 0.08510 0.53290 0.88410
Co1A Co -0.52684(2) -0.372402(19) 0.282751(14)
N1A N -0.62454(14) -0.32039(14) 0.17941(10)
O1A O -0.65630(14) -0.38431(14) 0.09782(8)
C1A C -0.65112(19) -0.21403(18) 0.18748(13)
C2A C -0.60049(19) -0.15508(17) 0.27925(14)
N2A N -0.53959(15) -0.22262(13) 0.33395(10)
O2A O -0.48748(14) -0.18342(13) 0.42248(9)
N3A N -0.51793(15) -0.52532(13) 0.23377(10)
O3A O -0.56955(15) -0.56683(13) 0.14526(9)
H1A H -0.619(3) -0.494(3) 0.117(2)
C3A C -0.46358(19) -0.59543(16) 0.28781(14)
C4A C -0.40972(18) -0.53644(18) 0.37972(13)
N4A N -0.43025(15) -0.42715(14) 0.38691(10)
O4A O -0.38501(15) -0.36118(16) 0.46932(9)
H2A H -0.411(3) -0.296(3) 0.4600(19)
C5A C -0.7220(3) -0.1562(3) 0.11053(18)
H3A H -0.78930 -0.21490 0.06670
H4A H -0.76320 -0.09520 0.13050
H5A H -0.65890 -0.12140 0.08490
C6A C -0.6134(3) -0.0305(2) 0.3077(2)
H6A H -0.55600 -0.00450 0.36810
H7A H -0.58800 0.02130 0.27000
H8A H -0.70440 -0.02820 0.30340
C7A C -0.4579(3) -0.72176(19) 0.25911(19)
H9A H -0.38550 -0.72390 0.23640
H10A H -0.44390 -0.76460 0.30890
H11A H -0.54050 -0.75800 0.21350
C8A C -0.3410(3) -0.5937(3) 0.45725(17)
H12A H -0.40490 -0.62600 0.48320
H13A H -0.30150 -0.65660 0.43790
H14A H -0.27260 -0.53540 0.50060
C9A C -0.70102(19) -0.44473(19) 0.29941(13)
H15A H -0.73680 -0.38050 0.32230
H16A H -0.67950 -0.49640 0.34460
C10A C -0.8103(2) -0.5156(2) 0.21826(17)
H17A H -0.77580 -0.57750 0.19280
H18A H -0.88360 -0.55040 0.23520
H19A H -0.84080 -0.46370 0.17540
S1A S -0.32120(4) -0.29159(4) 0.26448(3)
S2A S -0.35511(5) -0.17020(4) 0.17612(3)
S3A S -0.30191(5) 0.00243(4) 0.23847(3)
Co2A Co -0.08015(2) 0.07800(2) 0.246371(16)
N5A N -0.12741(17) 0.22839(14) 0.22812(12)
O5A O -0.18074(18) 0.25726(15) 0.14596(11)
C11A C -0.1010(2) 0.30526(17) 0.29924(16)
C12A C -0.0475(2) 0.25528(17) 0.38093(15)
N6A N -0.03582(15) 0.14430(13) 0.36516(11)
O6A O 0.00994(15) 0.08369(13) 0.43355(9)
N7A N -0.12151(16) 0.00922(15) 0.12816(11)
O7A O -0.18002(19) 0.06411(17) 0.05764(10)
H20A H -0.177(3) 0.146(3) 0.089(2)
C13A C -0.0981(2) -0.09721(18) 0.11317(13)
C14A C -0.03866(18) -0.14357(16) 0.19632(13)
N8A N -0.02326(15) -0.06781(13) 0.26521(10)
O8A O 0.03002(15) -0.09945(13) 0.34767(10)
H21A H 0.022(3) -0.029(3) 0.388(2)
C15A C -0.1209(3) 0.43210(19) 0.2968(2)
H22A H -0.17110 0.44160 0.23730
H23A H -0.16890 0.45220 0.33570
H24A H -0.03550 0.48370 0.31570
C16A C -0.0048(3) 0.3209(2) 0.47296(18)
H25A H 0.09020 0.32790 0.50030
H26A H -0.02780 0.39890 0.47080
H27A H -0.04930 0.27800 0.50700
C17A C -0.1280(3) -0.1633(3) 0.02249(16)
H28A H -0.04770 -0.15630 0.00750
H29A H -0.16120 -0.24590 0.02140
H30A H -0.19410 -0.13030 -0.01980
C18A C -0.0003(2) -0.26358(18) 0.20296(17)
H31A H -0.05050 -0.30790 0.23320
H32A H -0.01930 -0.30540 0.14440
H33A H 0.09350 -0.25470 0.23550
C19A C 0.1041(2) 0.14731(19) 0.24195(17)
H34A H 0.09120 0.20450 0.20050
H35A H 0.13780 0.08300 0.21720
C20A C 0.2107(3) 0.2070(3) 0.3260(2)
H36A H 0.22500 0.15250 0.36870
H37A H 0.29210 0.23100 0.31440
H38A H 0.18350 0.27580 0.34900
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Co1 N1 1.859 1_555 1_555
N1 O1 1.356 1_555 1_555
C1 N1 1.293 1_555 1_555
C2 C1 1.458 1_555 1_555
N2 Co1 1.874 1_555 1_555
O2 N2 1.357 1_555 1_555
N3 Co1 1.879 1_555 1_555
O3 N3 1.361 1_555 1_555
H1 O3 1.105 1_555 1_555
C3 N3 1.294 1_555 1_555
C4 C3 1.460 1_555 1_555
N4 Co1 1.880 1_555 1_555
O4 N4 1.364 1_555 1_555
H2 O4 0.842 1_555 1_555
C5 C1 1.495 1_555 1_555
H3 C5 0.960 1_555 1_555
H4 C5 0.959 1_555 1_555
H5 C5 0.960 1_555 1_555
C6 C2 1.495 1_555 1_555
H6 C6 0.961 1_555 1_555
H7 C6 0.960 1_555 1_555
H8 C6 0.960 1_555 1_555
C7 C3 1.492 1_555 1_555
H9 C7 0.960 1_555 1_555
H10 C7 0.960 1_555 1_555
H11 C7 0.960 1_555 1_555
C8 C4 1.491 1_555 1_555
H12 C8 0.961 1_555 1_555
H13 C8 0.960 1_555 1_555
H14 C8 0.960 1_555 1_555
C9 Co1 2.046 1_555 1_555
H15 C9 0.970 1_555 1_555
H16 C9 0.971 1_555 1_555
C10 C9 1.515 1_555 1_555
H17 C10 0.960 1_555 1_555
H18 C10 0.960 1_555 1_555
H19 C10 0.960 1_555 1_555
S1 Co1 2.390 1_555 1_555
S2 S1 2.064 1_555 1_555
S3 S2 2.047 1_555 1_555
Co2 S3 2.376 1_555 1_555
N5 Co2 1.884 1_555 1_555
O5 N5 1.353 1_555 1_555
C11 N5 1.303 1_555 1_555
C12 C11 1.459 1_555 1_555
N6 Co2 1.870 1_555 1_555
O6 N6 1.350 1_555 1_555
N7 Co2 1.874 1_555 1_555
O7 N7 1.364 1_555 1_555
H20 O7 1.014 1_555 1_555
C13 N7 1.294 1_555 1_555
C14 C13 1.468 1_555 1_555
N8 Co2 1.873 1_555 1_555
O8 N8 1.370 1_555 1_555
H21 O8 1.017 1_555 1_555
C15 C11 1.499 1_555 1_555
H22 C15 0.960 1_555 1_555
H23 C15 0.959 1_555 1_555
H24 C15 0.959 1_555 1_555
C16 C12 1.492 1_555 1_555
H25 C16 0.960 1_555 1_555
H26 C16 0.960 1_555 1_555
H27 C16 0.960 1_555 1_555
C17 C13 1.493 1_555 1_555
H28 C17 0.961 1_555 1_555
H29 C17 0.961 1_555 1_555
H30 C17 0.960 1_555 1_555
C18 C14 1.491 1_555 1_555
H31 C18 0.961 1_555 1_555
H32 C18 0.961 1_555 1_555
H33 C18 0.960 1_555 1_555
C19 Co2 2.052 1_555 1_555
H34 C19 0.969 1_555 1_555
H35 C19 0.970 1_555 1_555
C20 C19 1.491 1_555 1_555
H36 C20 0.961 1_555 1_555
H37 C20 0.959 1_555 1_555
H38 C20 0.959 1_555 1_555
O9 H39 1.000 1_555 1_555
H40 O9 0.823 1_555 1_555
O10 H41 0.798 1_555 1_555
H42 O10 0.759 1_555 1_555
O11 H43 0.895 1_555 1_555
H44 O11 0.785 1_555 1_555
O12 H45 0.991 1_555 1_555
H46 O12 1.069 1_555 1_555
Co1A N1A 1.859 1_555 1_555
N1A O1A 1.356 1_555 1_555
C1A N1A 1.293 1_555 1_555
C2A C1A 1.458 1_555 1_555
N2A Co1A 1.874 1_555 1_555
O2A N2A 1.357 1_555 1_555
N3A Co1A 1.879 1_555 1_555
O3A N3A 1.361 1_555 1_555
H1A O3A 1.105 1_555 1_555
C3A N3A 1.294 1_555 1_555
C4A C3A 1.460 1_555 1_555
N4A Co1A 1.880 1_555 1_555
O4A N4A 1.364 1_555 1_555
H2A O4A 0.842 1_555 1_555
C5A C1A 1.495 1_555 1_555
H3A C5A 0.960 1_555 1_555
H4A C5A 0.959 1_555 1_555
H5A C5A 0.960 1_555 1_555
C6A C2A 1.495 1_555 1_555
H6A C6A 0.961 1_555 1_555
H7A C6A 0.960 1_555 1_555
H8A C6A 0.960 1_555 1_555
C7A C3A 1.492 1_555 1_555
H9A C7A 0.960 1_555 1_555
H10A C7A 0.960 1_555 1_555
H11A C7A 0.960 1_555 1_555
C8A C4A 1.491 1_555 1_555
H12A C8A 0.961 1_555 1_555
H13A C8A 0.960 1_555 1_555
H14A C8A 0.960 1_555 1_555
C9A Co1A 2.046 1_555 1_555
H15A C9A 0.970 1_555 1_555
H16A C9A 0.971 1_555 1_555
C10A C9A 1.515 1_555 1_555
H17A C10A 0.960 1_555 1_555
H18A C10A 0.960 1_555 1_555
H19A C10A 0.960 1_555 1_555
S1A Co1A 2.390 1_555 1_555
S2A S1A 2.064 1_555 1_555
S3A S2A 2.047 1_555 1_555
Co2A S3A 2.376 1_555 1_555
N5A Co2A 1.884 1_555 1_555
O5A N5A 1.353 1_555 1_555
C11A N5A 1.303 1_555 1_555
C12A C11A 1.459 1_555 1_555
N6A Co2A 1.870 1_555 1_555
O6A N6A 1.350 1_555 1_555
N7A Co2A 1.874 1_555 1_555
O7A N7A 1.364 1_555 1_555
H20A O7A 1.014 1_555 1_555
C13A N7A 1.294 1_555 1_555
C14A C13A 1.468 1_555 1_555
N8A Co2A 1.873 1_555 1_555
O8A N8A 1.370 1_555 1_555
H21A O8A 1.017 1_555 1_555
C15A C11A 1.499 1_555 1_555
H22A C15A 0.960 1_555 1_555
H23A C15A 0.959 1_555 1_555
H24A C15A 0.959 1_555 1_555
C16A C12A 1.492 1_555 1_555
H25A C16A 0.960 1_555 1_555
H26A C16A 0.960 1_555 1_555
H27A C16A 0.960 1_555 1_555
C17A C13A 1.493 1_555 1_555
H28A C17A 0.961 1_555 1_555
H29A C17A 0.961 1_555 1_555
H30A C17A 0.960 1_555 1_555
C18A C14A 1.491 1_555 1_555
H31A C18A 0.961 1_555 1_555
H32A C18A 0.961 1_555 1_555
H33A C18A 0.960 1_555 1_555
C19A Co2A 2.052 1_555 1_555
H34A C19A 0.969 1_555 1_555
H35A C19A 0.970 1_555 1_555
C20A C19A 1.491 1_555 1_555
H36A C20A 0.961 1_555 1_555
H37A C20A 0.959 1_555 1_555
H38A C20A 0.959 1_555 1_555
C2 N2 1.303 1_555 1_555
C4 N4 1.301 1_555 1_555
C12 N6 1.304 1_555 1_555
C14 N8 1.292 1_555 1_555
C2A N2A 1.303 1_555 1_555
C4A N4A 1.301 1_555 1_555
C12A N6A 1.304 1_555 1_555
C14A N8A 1.292 1_555 1_555
#END

data_CSD_CIF_FUQMOV
_audit_creation_date 2015-09-09
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD FUQMOV
_database_code_depnum_ccdc_archive 'CCDC 1407592'
_chemical_formula_sum 'C10 H12 K2 N2 O6 S1'
_chemical_formula_moiety
;
C10 H10 N2 O5 S1 2-,H2 O1,2(K1 1+)
;
_journal_coden_Cambridge 580
_journal_volume 100
_journal_year 2015
_journal_page_first 359
_journal_name_full 'Polyhedron '
loop_
_publ_author_name
"D.Specklin"
"S.Mameri"
"E.Loukopoulos"
"G.E.Kostakis"
"R.Welter"
_chemical_name_systematic
;
Di-potassium 3-((2-isopropylidenehydrazino)carbonyl)-4-oxybenzenesulfonate 
monohydrate
;
_cell_volume   2938.830
_exptl_crystal_colour 'colorless'
_exptl_crystal_density_diffrn 1.657
_exptl_crystal_description 'prism'
_diffrn_ambient_temperature 173
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.0472
_refine_ls_wR_factor_gt 0.0472
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'C 2/c'
_symmetry_Int_Tables_number 15
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y,1/2-z
3 1/2+x,1/2+y,z
4 1/2-x,1/2+y,1/2-z
5 -x,-y,-z
6 x,-y,-1/2+z
7 -1/2-x,-1/2-y,-z
8 -1/2+x,-1/2-y,-1/2+z
_cell_length_a 22.0854(14)
_cell_length_b 11.7366(9)
_cell_length_c 14.6117(9)
_cell_angle_alpha 90
_cell_angle_beta 129.110(3)
_cell_angle_gamma 90
_cell_formula_units_Z 8
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
K 2.03
N 0.68
O 0.68
S 1.02
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C 0.39778(17) 1.1314(2) 0.2700(3)
C2 C 0.33377(19) 1.2083(3) 0.2034(3)
H1 H 0.34410 1.28780 0.21080
C3 C 0.25793(18) 1.1720(3) 0.1293(3)
H2 H 0.21680 1.22600 0.08590
C4 C 0.24085(17) 1.0560(3) 0.1173(3)
C5 C 0.30080(17) 0.9779(2) 0.1788(2)
H3 H 0.28900 0.89890 0.17000
C6 C 0.37882(17) 1.0131(2) 0.2541(3)
C7 C 0.43867(16) 0.9218(2) 0.3150(2)
C8 C 0.64293(17) 0.9211(3) 0.5134(3)
C9 C 0.66284(19) 1.0459(3) 0.5368(3)
H4 H 0.64730 1.08290 0.46470
H5 H 0.71920 1.05480 0.59940
H6 H 0.63500 1.08110 0.56150
C10 C 0.70860(19) 0.8382(3) 0.5745(3)
H7 H 0.68780 0.76080 0.54880
H8 H 0.73850 0.84450 0.65990
H9 H 0.74270 0.85480 0.55490
N1 N 0.51300(14) 0.9599(2) 0.3858(2)
N2 N 0.57323(14) 0.8805(2) 0.4435(2)
O1 O 0.09631(13) 1.11291(19) -0.0208(2)
O2 O 0.12996(13) 0.9353(2) -0.0637(2)
O3 O 0.13231(14) 0.9471(2) 0.1012(2)
O4 O 0.46880(12) 1.17033(17) 0.34051(19)
O5 O 0.42128(12) 0.81939(17) 0.30057(19)
S1 S 0.14326(4) 1.01024(6) 0.02662(7)
H10 H 0.516(2) 1.043(3) 0.385(3)
K1 K 0.49426(4) 1.30892(6) 0.50440(6)
K2 K 0.50000 0.69632(8) 0.25000
O6 O 0.42621(14) 0.5189(2) 0.2896(2)
H11 H 0.39690 0.49940 0.30900
H12 H 0.38820 0.53130 0.20000
K3 K 0.50000 1.33571(9) 0.25000
C1A C 0.60222(17) 1.1314(2) 0.2300(3)
C2A C 0.66623(19) 1.2083(3) 0.2966(3)
H1A H 0.65590 1.28780 0.28920
C3A C 0.74207(18) 1.1720(3) 0.3707(3)
H2A H 0.78320 1.22600 0.41410
C4A C 0.75915(17) 1.0560(3) 0.3827(3)
C5A C 0.69920(17) 0.9779(2) 0.3212(2)
H3A H 0.71100 0.89890 0.33000
C6A C 0.62118(17) 1.0131(2) 0.2459(3)
C7A C 0.56133(16) 0.9218(2) 0.1850(2)
C8A C 0.35707(17) 0.9211(3) -0.0134(3)
C9A C 0.33716(19) 1.0459(3) -0.0368(3)
H4A H 0.35270 1.08290 0.03530
H5A H 0.28080 1.05480 -0.09940
H6A H 0.36500 1.08110 -0.06150
C10A C 0.29140(19) 0.8382(3) -0.0745(3)
H7A H 0.31220 0.76080 -0.04880
H8A H 0.26150 0.84450 -0.15990
H9A H 0.25730 0.85480 -0.05490
N1A N 0.48700(14) 0.9599(2) 0.1142(2)
N2A N 0.42677(14) 0.8805(2) 0.0565(2)
O1A O 0.90369(13) 1.11291(19) 0.5208(2)
O2A O 0.87004(13) 0.9353(2) 0.5637(2)
O3A O 0.86769(14) 0.9471(2) 0.3988(2)
O4A O 0.53120(12) 1.17033(17) 0.15949(19)
O5A O 0.57872(12) 0.81939(17) 0.19943(19)
S1A S 0.85674(4) 1.01024(6) 0.47338(7)
H10A H 0.484(2) 1.043(3) 0.115(3)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
C1 C2 1.423 1_555 1_555
C2 H1 0.950 1_555 1_555
C3 C2 1.368 1_555 1_555
H2 C3 0.950 1_555 1_555
C4 C3 1.394 1_555 1_555
C5 C4 1.378 1_555 1_555
H3 C5 0.950 1_555 1_555
C6 C1 1.426 1_555 1_555
C7 C6 1.484 1_555 1_555
C8 C9 1.505 1_555 1_555
C9 H4 0.980 1_555 1_555
H5 C9 0.980 1_555 1_555
H6 C9 0.979 1_555 1_555
C10 C8 1.488 1_555 1_555
H7 C10 0.980 1_555 1_555
H8 C10 0.979 1_555 1_555
H9 C10 0.979 1_555 1_555
N1 C7 1.350 1_555 1_555
N2 C8 1.287 1_555 1_555
O1 S1 1.449 1_555 1_555
O2 S1 1.453 1_555 1_555
O3 S1 1.459 1_555 1_555
O4 C1 1.301 1_555 1_555
O5 C7 1.239 1_555 1_555
S1 C4 1.757 1_555 1_555
H10 N1 0.978 1_555 1_555
O6 H11 0.885 1_555 1_555
H12 O6 1.026 1_555 1_555
C1A C2A 1.423 1_555 1_555
C2A H1A 0.950 1_555 1_555
C3A C2A 1.368 1_555 1_555
H2A C3A 0.950 1_555 1_555
C4A C3A 1.394 1_555 1_555
C5A C4A 1.378 1_555 1_555
H3A C5A 0.950 1_555 1_555
C6A C1A 1.426 1_555 1_555
C7A C6A 1.484 1_555 1_555
C8A C9A 1.505 1_555 1_555
C9A H4A 0.980 1_555 1_555
H5A C9A 0.980 1_555 1_555
H6A C9A 0.979 1_555 1_555
C10A C8A 1.488 1_555 1_555
H7A C10A 0.980 1_555 1_555
H8A C10A 0.979 1_555 1_555
H9A C10A 0.979 1_555 1_555
N1A C7A 1.350 1_555 1_555
N2A C8A 1.287 1_555 1_555
O1A S1A 1.449 1_555 1_555
O2A S1A 1.453 1_555 1_555
O3A S1A 1.459 1_555 1_555
O4A C1A 1.301 1_555 1_555
O5A C7A 1.239 1_555 1_555
S1A C4A 1.757 1_555 1_555
H10A N1A 0.978 1_555 1_555
C5 C6 1.399 1_555 1_555
N1 N2 1.391 1_555 1_555
C5A C6A 1.399 1_555 1_555
N1A N2A 1.391 1_555 1_555
#END

data_CSD_CIF_GABJIC
_audit_creation_date 1999-04-06
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD GABJIC
_chemical_formula_sum 'C114 H146 O4 Si8 Zr3'
_chemical_formula_moiety
;
C98 H114 Si8 Zr3,4(C4 H8 O1)
;
_journal_coden_Cambridge 4
_journal_volume 120
_journal_year 1998
_journal_page_first 3271
_journal_name_full 'J.Am.Chem.Soc. '
loop_
_publ_author_name
"Feng-Quan Liu"
"G.Harder"
"T.D.Tilley"
_chemical_name_systematic
;
1,5-Dimethyl-1,5-disila-3,7,10(3,4)-tris(1,1-bis(cyclopentadienyl)-2,5-bis(tri
methylsilyl)zirconacyclopentadiena)-2,4,6,8,9,11(1,4)-hexabenzenabicyclo(3.3.3
)undecaphane tetrahydrofuran solvate
;
_cell_volume  10934.874
_exptl_crystal_colour 'colorless'
_exptl_crystal_density_diffrn 1.263
_exptl_crystal_description 'block'
_exptl_crystal_preparation 'THF/hexane'
_diffrn_ambient_temperature 158.15
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.038
_refine_ls_wR_factor_gt 0.038
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'C 2/c'
_symmetry_Int_Tables_number 15
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y,1/2-z
3 1/2+x,1/2+y,z
4 1/2-x,1/2+y,1/2-z
5 -x,-y,-z
6 x,-y,-1/2+z
7 -1/2-x,-1/2-y,-z
8 -1/2+x,-1/2-y,-1/2+z
_cell_length_a 24.211(1)
_cell_length_b 16.5102(8)
_cell_length_c 27.706(1)
_cell_angle_alpha 90
_cell_angle_beta 99.120(1)
_cell_angle_gamma 90
_cell_formula_units_Z 4
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
O 0.68
Si 1.20
Zr 1.56
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Zr1 Zr 0.00000 -0.02226(2) 0.25000
Zr2 Zr 0.062029(17) 0.77093(2) 0.003125(13)
Si1 Si 0.12833(4) 0.49365(6) 0.29150(4)
Si2 Si 0.12967(5) 0.07750(7) 0.22066(4)
Si3 Si -0.07298(5) 0.65520(8) -0.01482(4)
Si4 Si 0.18150(5) 0.75315(7) 0.10615(4)
O1 O 0.2516(3) 0.3437(4) 0.1968(3)
O2 O 0.3313(3) 0.5689(4) 0.4914(4)
C1 C 0.0437(2) -0.1385(3) 0.3025(2)
C2 C 0.0842(2) -0.0774(3) 0.3082(2)
C3 C 0.0631(2) -0.0123(3) 0.33193(16)
C4 C 0.0101(2) -0.0332(3) 0.34161(15)
C5 C -0.0022(2) -0.1108(3) 0.32299(17)
C6 C 0.1254(2) 0.6626(3) -0.02367(16)
C7 C 0.1510(2) 0.7371(3) -0.03162(16)
C8 C 0.1167(2) 0.7789(3) -0.06718(16)
C9 C 0.0684(2) 0.7309(3) -0.08223(15)
C10 C 0.0746(2) 0.6589(3) -0.05536(16)
C11 C -0.0161(2) 0.8755(3) -0.0120(2)
C12 C -0.0027(2) 0.8676(3) 0.0388(2)
C13 C 0.0521(2) 0.8962(3) 0.0526(2)
C14 C 0.0722(2) 0.9217(3) 0.0106(2)
C15 C 0.0297(3) 0.9091(3) -0.0291(2)
C16 C 0.05714(15) 0.0799(2) 0.23644(13)
C17 C 0.03014(14) 0.1494(2) 0.24550(12)
C18 C 0.05860(14) 0.2306(2) 0.25248(13)
C19 C 0.05002(15) 0.2936(2) 0.21837(13)
C20 C 0.07165(15) 0.3699(2) 0.22897(13)
C21 C 0.10395(14) 0.3880(2) 0.27424(13)
C22 C 0.11455(15) 0.3235(2) 0.30783(13)
C23 C 0.09273(15) 0.2471(2) 0.29710(13)
C24 C -0.00425(16) 0.6850(2) 0.02157(13)
C25 C 0.01421(15) 0.6597(2) 0.06849(13)
C26 C 0.07228(16) 0.6799(2) 0.09534(13)
C27 C 0.10809(16) 0.7303(2) 0.07651(13)
C28 C 0.08842(15) 0.6395(2) 0.14396(13)
C29 C 0.06448(16) 0.6631(2) 0.18488(13)
C30 C 0.07722(15) 0.6223(2) 0.22887(13)
C31 C 0.11475(14) 0.5572(2) 0.23468(13)
C32 C 0.13952(15) 0.5360(2) 0.19375(13)
C33 C 0.12608(15) 0.5753(2) 0.14975(13)
C34 C -0.02265(15) 0.6142(2) 0.09850(12)
C35 C -0.06686(16) 0.6546(2) 0.11482(13)
C36 C -0.09914(15) 0.6172(2) 0.14518(13)
C37 C 0.08810(14) 0.5369(2) 0.33838(12)
C38 C 0.04466(15) 0.4967(2) 0.35587(13)
C39 C -0.01297(15) 0.5337(2) 0.11310(13)
C40 C 0.20457(16) 0.4930(2) 0.31498(15)
C41 C 0.1851(2) 0.0869(3) 0.2754(2)
C42 C 0.1412(2) 0.1559(3) 0.1754(2)
C43 C 0.13985(18) -0.0222(3) 0.1914(2)
C44 C -0.0877(2) 0.5448(3) -0.01050(15)
C45 C -0.1335(2) 0.7139(3) 0.00132(18)
C46 C -0.0724(2) 0.6755(3) -0.08174(16)
C47 C 0.2319(2) 0.6748(3) 0.09110(18)
C48 C 0.1925(2) 0.7637(3) 0.17416(17)
C49 C 0.2040(2) 0.8529(3) 0.08248(17)
C50 C 0.2472(4) 0.3695(6) 0.1426(4)
C51 C 0.2751(6) 0.2990(5) 0.1222(3)
C52 C 0.2800(2) 0.2358(4) 0.1497(3)
C53 C 0.2869(3) 0.2658(4) 0.1953(3)
C54 C 0.2900(7) 0.5900(5) 0.4485(5)
C55 C 0.2319(5) 0.5523(9) 0.4544(5)
C56 C 0.2467(4) 0.5251(8) 0.5057(5)
C57 C 0.3024(5) 0.5268(7) 0.5267(4)
C58? C 0.03980 -0.07440 0.32140
C59? C 0.10720 0.71370 -0.05200
C60? C 0.02700 0.89400 0.01220
H1 H 0.04680 -0.18960 0.28740
H2 H 0.11970 -0.07970 0.29780
H3 H 0.08180 0.03770 0.34010
H4 H -0.01340 -0.00050 0.35790
H5 H -0.03580 -0.13980 0.32400
H6 H 0.14010 0.62220 -0.00080
H7 H 0.18620 0.75530 -0.01510
H8 H 0.12400 0.83080 -0.07960
H9 H 0.03740 0.74510 -0.10620
H10 H 0.04880 0.61510 -0.05820
H11 H -0.05050 0.86060 -0.03140
H12 H -0.02640 0.84660 0.06000
H13 H 0.07210 0.89790 0.08500
H14 H 0.10830 0.94360 0.00920
H15 H 0.03180 0.92140 -0.06220
H16 H 0.02870 0.28360 0.18710
H17 H 0.06450 0.41130 0.20500
H18 H 0.13730 0.33280 0.33860
H19 H 0.10100 0.20500 0.32050
H20 H 0.03930 0.70760 0.18230
H21 H 0.06010 0.63890 0.25580
H22 H 0.16620 0.49330 0.19660
H23 H 0.14290 0.55830 0.12270
H24 H -0.07490 0.70900 0.10490
H25 H -0.12940 0.64590 0.15520
H26 H 0.03660 0.44220 0.34620
H27 H 0.01590 0.50400 0.10150
H28 H 0.21170 0.46030 0.34350
H29 H 0.22410 0.47160 0.29070
H30 H 0.21690 0.54670 0.32280
H31 H 0.18190 0.04330 0.29720
H32 H 0.22090 0.08540 0.26550
H33 H 0.18070 0.13680 0.29150
H34 H 0.17790 0.15050 0.16770
H35 H 0.11460 0.14930 0.14660
H36 H 0.13710 0.20810 0.18880
H37 H 0.13500 -0.06470 0.21340
H38 H 0.11320 -0.02780 0.16250
H39 H 0.17650 -0.02470 0.18330
H40 H -0.12270 0.53270 -0.02990
H41 H -0.05900 0.51470 -0.02200
H42 H -0.08890 0.53100 0.02260
H43 H -0.12830 0.76980 -0.00460
H44 H -0.16710 0.69570 -0.01810
H45 H -0.13580 0.70590 0.03490
H46 H -0.06550 0.73140 -0.08630
H47 H -0.04380 0.64420 -0.09260
H48 H -0.10760 0.66110 -0.10000
H49 H 0.22480 0.62480 0.10600
H50 H 0.22750 0.66780 0.05670
H51 H 0.26910 0.69180 0.10300
H52 H 0.18280 0.71440 0.18840
H53 H 0.23070 0.77580 0.18560
H54 H 0.16970 0.80630 0.18300
H55 H 0.24210 0.86260 0.09530
H56 H 0.19940 0.85120 0.04780
H57 H 0.18160 0.89520 0.09230
H58 H 0.20930 0.37490 0.12740
H59 H 0.26650 0.41880 0.13930
H60 H 0.25390 0.28470 0.09160
H61 H 0.31160 0.31540 0.11760
H62 H 0.24730 0.20330 0.14350
H63 H 0.31160 0.20450 0.14480
H64 H 0.32520 0.27820 0.20560
H65 H 0.27520 0.22650 0.21670
H66 H 0.28670 0.64730 0.44610
H67 H 0.30170 0.56930 0.41980
H68 H 0.20260 0.59130 0.45050
H69 H 0.22170 0.50840 0.43260
H70 H 0.22690 0.55870 0.52490
H71 H 0.23420 0.47080 0.50710
H72 H 0.31650 0.47330 0.53220
H73 H 0.30700 0.55550 0.55680
C1A C -0.0437(2) -0.1385(3) 0.1975(2)
C2A C -0.0842(2) -0.0774(3) 0.1918(2)
C3A C -0.0631(2) -0.0123(3) 0.16807(16)
H2A H -0.11970 -0.07970 0.20220
C4A C -0.0101(2) -0.0332(3) 0.15839(15)
C5A C 0.0022(2) -0.1108(3) 0.17701(17)
H1A H -0.04680 -0.18960 0.21260
H4A H 0.01340 -0.00050 0.14210
H5A H 0.03580 -0.13980 0.17600
C17A C -0.03014(14) 0.1494(2) 0.25450(12)
C16A C -0.05714(15) 0.0799(2) 0.26356(13)
Si2A Si -0.12967(5) 0.07750(7) 0.27934(4)
C41A C -0.1851(2) 0.0869(3) 0.2246(2)
H31A H -0.18190 0.04330 0.20280
H32A H -0.22090 0.08540 0.23450
H33A H -0.18070 0.13680 0.20850
C42A C -0.1412(2) 0.1559(3) 0.3246(2)
H34A H -0.17790 0.15050 0.33230
H35A H -0.11460 0.14930 0.35340
H36A H -0.13710 0.20810 0.31120
C43A C -0.13985(18) -0.0222(3) 0.3086(2)
H37A H -0.13500 -0.06470 0.28660
H38A H -0.11320 -0.02780 0.33750
H39A H -0.17650 -0.02470 0.31670
C18A C -0.05860(14) 0.2306(2) 0.24752(13)
C19A C -0.05002(15) 0.2936(2) 0.28163(13)
C20A C -0.07165(15) 0.3699(2) 0.27103(13)
C21A C -0.10395(14) 0.3880(2) 0.22576(13)
Si1A Si -0.12833(4) 0.49365(6) 0.20850(4)
C31A C -0.11475(14) 0.5572(2) 0.26532(13)
C30A C -0.07722(15) 0.6223(2) 0.27113(13)
C29A C -0.06448(16) 0.6631(2) 0.31512(13)
C28A C -0.08842(15) 0.6395(2) 0.35604(13)
C26A C -0.07228(16) 0.6799(2) 0.40466(13)
C25A C -0.01421(15) 0.6597(2) 0.43151(13)
C24A C 0.00425(16) 0.6850(2) 0.47843(13)
Zr2A Zr -0.062029(17) 0.77093(2) 0.496875(13)
C6A C -0.1254(2) 0.6626(3) 0.52367(16)
C7A C -0.1510(2) 0.7371(3) 0.53162(16)
C8A C -0.1167(2) 0.7789(3) 0.56718(16)
H7A H -0.18620 0.75530 0.51510
C9A C -0.0684(2) 0.7309(3) 0.58223(15)
C10A C -0.0746(2) 0.6589(3) 0.55536(16)
H6A H -0.14010 0.62220 0.50080
H9A H -0.03740 0.74510 0.60620
H10A H -0.04880 0.61510 0.55820
C11A C 0.0161(2) 0.8755(3) 0.5120(2)
C12A C 0.0027(2) 0.8676(3) 0.4612(2)
C13A C -0.0521(2) 0.8962(3) 0.4474(2)
H12A H 0.02640 0.84660 0.44000
C14A C -0.0722(2) 0.9217(3) 0.4894(2)
C15A C -0.0297(3) 0.9091(3) 0.5291(2)
H11A H 0.05050 0.86060 0.53140
H14A H -0.10830 0.94360 0.49080
H15A H -0.03180 0.92140 0.56220
C27A C -0.10809(16) 0.7303(2) 0.42349(13)
Si4A Si -0.18150(5) 0.75315(7) 0.39385(4)
C47A C -0.2319(2) 0.6748(3) 0.40890(18)
H49A H -0.22480 0.62480 0.39400
H50A H -0.22750 0.66780 0.44330
H51A H -0.26910 0.69180 0.39700
C48A C -0.1925(2) 0.7637(3) 0.32584(17)
H52A H -0.18280 0.71440 0.31160
H53A H -0.23070 0.77580 0.31440
H54A H -0.16970 0.80630 0.31700
C49A C -0.2040(2) 0.8529(3) 0.41752(17)
H55A H -0.24210 0.86260 0.40470
H56A H -0.19940 0.85120 0.45220
H57A H -0.18160 0.89520 0.40770
H13A H -0.07210 0.89790 0.41500
H8A H -0.12400 0.83080 0.57960
Si3A Si 0.07298(5) 0.65520(8) 0.51482(4)
C44A C 0.0877(2) 0.5448(3) 0.51050(15)
H40A H 0.12270 0.53270 0.52990
H41A H 0.05900 0.51470 0.52200
H42A H 0.08890 0.53100 0.47740
C45A C 0.1335(2) 0.7139(3) 0.49868(18)
H43A H 0.12830 0.76980 0.50460
H44A H 0.16710 0.69570 0.51810
H45A H 0.13580 0.70590 0.46510
C46A C 0.0724(2) 0.6755(3) 0.58174(16)
H46A H 0.06550 0.73140 0.58630
H47A H 0.04380 0.64420 0.59260
H48A H 0.10760 0.66110 0.60000
C34A C 0.02265(15) 0.6142(2) 0.40150(12)
C35A C 0.06686(16) 0.6546(2) 0.38518(13)
C36A C 0.09914(15) 0.6172(2) 0.35482(13)
C37A C -0.08810(14) 0.5369(2) 0.16162(12)
C40A C -0.20457(16) 0.4930(2) 0.18502(15)
H28A H -0.21170 0.46030 0.15650
H29A H -0.22410 0.47160 0.20930
H30A H -0.21690 0.54670 0.17720
C38A C -0.04466(15) 0.4967(2) 0.14413(13)
H26A H -0.03660 0.44220 0.15380
C39A C 0.01297(15) 0.5337(2) 0.38690(13)
H27A H -0.01590 0.50400 0.39850
H25A H 0.12940 0.64590 0.34480
H24A H 0.07490 0.70900 0.39510
C33A C -0.12608(15) 0.5753(2) 0.35025(13)
C32A C -0.13952(15) 0.5360(2) 0.30625(13)
H22A H -0.16620 0.49330 0.30340
H23A H -0.14290 0.55830 0.37730
H20A H -0.03930 0.70760 0.31770
H21A H -0.06010 0.63890 0.24420
C22A C -0.11455(15) 0.3235(2) 0.19217(13)
C23A C -0.09273(15) 0.2471(2) 0.20290(13)
H19A H -0.10100 0.20500 0.17950
H18A H -0.13730 0.33280 0.16140
H17A H -0.06450 0.41130 0.29500
H16A H -0.02870 0.28360 0.31290
H3A H -0.08180 0.03770 0.15990
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Zr1 C1 2.536 1_555 1_555
Zr2 C6 2.543 1_555 1_555
Si1 C21 1.879 1_555 1_555
Si2 C16 1.876 1_555 1_555
Si3 C24 1.870 1_555 1_555
Si4 C27 1.874 1_555 1_555
O1 C50 1.548 1_555 1_555
O2 C54 1.469 1_555 1_555
C1 C2 1.398 1_555 1_555
C2 Zr1 2.558 1_555 1_555
C3 Zr1 2.533 1_555 1_555
C4 Zr1 2.518 1_555 1_555
C5 Zr1 2.503 1_555 1_555
C6 C7 1.410 1_555 1_555
C7 Zr2 2.557 1_555 1_555
C8 Zr2 2.526 1_555 1_555
C9 Zr2 2.484 1_555 1_555
C10 Zr2 2.509 1_555 1_555
C11 Zr2 2.546 1_555 1_555
C12 Zr2 2.544 1_555 1_555
C13 Zr2 2.514 1_555 1_555
C14 Zr2 2.507 1_555 1_555
C15 Zr2 2.528 1_555 1_555
C16 Zr1 2.250 1_555 1_555
C17 C16 1.363 1_555 1_555
C18 C17 1.506 1_555 1_555
C19 C18 1.399 1_555 1_555
C20 C19 1.378 1_555 1_555
C21 C20 1.401 1_555 1_555
C22 C21 1.411 1_555 1_555
C23 C18 1.401 1_555 1_555
C24 Zr2 2.260 1_555 1_555
C25 C24 1.371 1_555 1_555
C26 C25 1.520 1_555 1_555
C27 Zr2 2.260 1_555 1_555
C28 C26 1.498 1_555 1_555
C29 C28 1.408 1_555 1_555
C30 C29 1.384 1_555 1_555
C31 Si1 1.877 1_555 1_555
C32 C31 1.408 1_555 1_555
C33 C28 1.391 1_555 1_555
C34 C25 1.512 1_555 1_555
C35 C34 1.396 1_555 1_555
C36 C35 1.381 1_555 1_555
C37 Si1 1.883 1_555 1_555
C38 C37 1.394 1_555 1_555
C39 C34 1.398 1_555 1_555
C40 Si1 1.857 1_555 1_555
C41 Si2 1.865 1_555 1_555
C42 Si2 1.854 1_555 1_555
C43 Si2 1.868 1_555 1_555
C44 Si3 1.865 1_555 1_555
C45 Si3 1.869 1_555 1_555
C46 Si3 1.886 1_555 1_555
C47 Si4 1.870 1_555 1_555
C48 Si4 1.869 1_555 1_555
C49 Si4 1.885 1_555 1_555
C50 C51 1.501 1_555 1_555
C51 C52 1.286 1_555 1_555
C52 C53 1.343 1_555 1_555
C53 O1 1.548 1_555 1_555
C54 C55 1.570 1_555 1_555
C55 C56 1.479 1_555 1_555
C56 C57 1.382 1_555 1_555
C57 O2 1.465 1_555 1_555
H1 C1 0.950 1_555 1_555
H2 C2 0.950 1_555 1_555
H3 C3 0.951 1_555 1_555
H4 C4 0.949 1_555 1_555
H5 C5 0.948 1_555 1_555
H6 C6 0.950 1_555 1_555
H7 C7 0.950 1_555 1_555
H8 C8 0.950 1_555 1_555
H9 C9 0.949 1_555 1_555
H10 C10 0.951 1_555 1_555
H11 C11 0.949 1_555 1_555
H12 C12 0.949 1_555 1_555
H13 C13 0.950 1_555 1_555
H14 C14 0.952 1_555 1_555
H15 C15 0.948 1_555 1_555
H16 C19 0.950 1_555 1_555
H17 C20 0.950 1_555 1_555
H18 C22 0.951 1_555 1_555
H19 C23 0.950 1_555 1_555
H20 C29 0.950 1_555 1_555
H21 C30 0.950 1_555 1_555
H22 C32 0.951 1_555 1_555
H23 C33 0.950 1_555 1_555
H24 C35 0.950 1_555 1_555
H25 C36 0.950 1_555 1_555
H26 C38 0.950 1_555 1_555
H27 C39 0.951 1_555 1_555
H28 C40 0.950 1_555 1_555
H29 C40 0.950 1_555 1_555
H30 C40 0.950 1_555 1_555
H31 C41 0.951 1_555 1_555
H32 C41 0.950 1_555 1_555
H33 C41 0.951 1_555 1_555
H34 C42 0.950 1_555 1_555
H35 C42 0.949 1_555 1_555
H36 C42 0.950 1_555 1_555
H37 C43 0.949 1_555 1_555
H38 C43 0.950 1_555 1_555
H39 C43 0.950 1_555 1_555
H40 C44 0.950 1_555 1_555
H41 C44 0.949 1_555 1_555
H42 C44 0.950 1_555 1_555
H43 C45 0.949 1_555 1_555
H44 C45 0.950 1_555 1_555
H45 C45 0.950 1_555 1_555
H46 C46 0.950 1_555 1_555
H47 C46 0.950 1_555 1_555
H48 C46 0.950 1_555 1_555
H49 C47 0.951 1_555 1_555
H50 C47 0.949 1_555 1_555
H51 C47 0.951 1_555 1_555
H52 C48 0.950 1_555 1_555
H53 C48 0.950 1_555 1_555
H54 C48 0.950 1_555 1_555
H55 C49 0.948 1_555 1_555
H56 C49 0.950 1_555 1_555
H57 C49 0.950 1_555 1_555
H58 C50 0.951 1_555 1_555
H59 C50 0.950 1_555 1_555
H60 C51 0.949 1_555 1_555
H61 C51 0.952 1_555 1_555
H62 C52 0.949 1_555 1_555
H63 C52 0.951 1_555 1_555
H64 C53 0.948 1_555 1_555
H65 C53 0.952 1_555 1_555
H66 C54 0.951 1_555 1_555
H67 C54 0.949 1_555 1_555
H68 C55 0.951 1_555 1_555
H69 C55 0.951 1_555 1_555
H70 C56 0.949 1_555 1_555
H71 C56 0.949 1_555 1_555
H72 C57 0.951 1_555 1_555
H73 C57 0.950 1_555 1_555
C1A Zr1 2.536 1_555 1_555
C2A Zr1 2.558 1_555 1_555
C3A Zr1 2.533 1_555 1_555
H2A C2A 0.950 1_555 1_555
C4A Zr1 2.518 1_555 1_555
C5A Zr1 2.503 1_555 1_555
H1A C1A 0.950 1_555 1_555
H4A C4A 0.949 1_555 1_555
H5A C5A 0.948 1_555 1_555
C17A C17 1.519 1_555 1_555
C16A Zr1 2.250 1_555 1_555
Si2A C16A 1.876 1_555 1_555
C41A Si2A 1.865 1_555 1_555
H31A C41A 0.951 1_555 1_555
H32A C41A 0.950 1_555 1_555
H33A C41A 0.951 1_555 1_555
C42A Si2A 1.854 1_555 1_555
H34A C42A 0.950 1_555 1_555
H35A C42A 0.949 1_555 1_555
H36A C42A 0.950 1_555 1_555
C43A Si2A 1.868 1_555 1_555
H37A C43A 0.949 1_555 1_555
H38A C43A 0.950 1_555 1_555
H39A C43A 0.950 1_555 1_555
C18A C17A 1.506 1_555 1_555
C19A C18A 1.399 1_555 1_555
C20A C19A 1.378 1_555 1_555
C21A C20A 1.401 1_555 1_555
Si1A C21A 1.879 1_555 1_555
C31A Si1A 1.877 1_555 1_555
C30A C31A 1.400 1_555 1_555
C29A C30A 1.384 1_555 1_555
C28A C29A 1.408 1_555 1_555
C26A C28A 1.498 1_555 1_555
C25A C26A 1.520 1_555 1_555
C24A C25A 1.371 1_555 1_555
Zr2A C24A 2.260 1_555 1_555
C6A Zr2A 2.543 1_555 1_555
C7A Zr2A 2.557 1_555 1_555
C8A Zr2A 2.526 1_555 1_555
H7A C7A 0.950 1_555 1_555
C9A Zr2A 2.484 1_555 1_555
C10A Zr2A 2.509 1_555 1_555
H6A C6A 0.950 1_555 1_555
H9A C9A 0.949 1_555 1_555
H10A C10A 0.951 1_555 1_555
C11A Zr2A 2.546 1_555 1_555
C12A Zr2A 2.544 1_555 1_555
C13A Zr2A 2.514 1_555 1_555
H12A C12A 0.949 1_555 1_555
C14A Zr2A 2.507 1_555 1_555
C15A Zr2A 2.528 1_555 1_555
H11A C11A 0.949 1_555 1_555
H14A C14A 0.952 1_555 1_555
H15A C15A 0.948 1_555 1_555
C27A C26A 1.364 1_555 1_555
Si4A C27A 1.874 1_555 1_555
C47A Si4A 1.870 1_555 1_555
H49A C47A 0.951 1_555 1_555
H50A C47A 0.949 1_555 1_555
H51A C47A 0.951 1_555 1_555
C48A Si4A 1.869 1_555 1_555
H52A C48A 0.950 1_555 1_555
H53A C48A 0.950 1_555 1_555
H54A C48A 0.950 1_555 1_555
C49A Si4A 1.885 1_555 1_555
H55A C49A 0.948 1_555 1_555
H56A C49A 0.950 1_555 1_555
H57A C49A 0.950 1_555 1_555
H13A C13A 0.950 1_555 1_555
H8A C8A 0.950 1_555 1_555
Si3A C24A 1.870 1_555 1_555
C44A Si3A 1.865 1_555 1_555
H40A C44A 0.950 1_555 1_555
H41A C44A 0.949 1_555 1_555
H42A C44A 0.950 1_555 1_555
C45A Si3A 1.869 1_555 1_555
H43A C45A 0.949 1_555 1_555
H44A C45A 0.950 1_555 1_555
H45A C45A 0.950 1_555 1_555
C46A Si3A 1.886 1_555 1_555
H46A C46A 0.950 1_555 1_555
H47A C46A 0.950 1_555 1_555
H48A C46A 0.950 1_555 1_555
C34A C25A 1.512 1_555 1_555
C35A C34A 1.396 1_555 1_555
C36A C37 1.413 1_555 1_555
C37A C36 1.413 1_555 1_555
C40A Si1A 1.857 1_555 1_555
H28A C40A 0.950 1_555 1_555
H29A C40A 0.950 1_555 1_555
H30A C40A 0.950 1_555 1_555
C38A C39 1.382 1_555 1_555
H26A C38A 0.950 1_555 1_555
C39A C38 1.382 1_555 1_555
H27A C39A 0.951 1_555 1_555
H25A C36A 0.950 1_555 1_555
H24A C35A 0.950 1_555 1_555
C33A C28A 1.391 1_555 1_555
C32A C31A 1.408 1_555 1_555
H22A C32A 0.951 1_555 1_555
H23A C33A 0.950 1_555 1_555
H20A C29A 0.950 1_555 1_555
H21A C30A 0.950 1_555 1_555
C22A C21A 1.411 1_555 1_555
C23A C18A 1.401 1_555 1_555
H19A C23A 0.950 1_555 1_555
H18A C22A 0.951 1_555 1_555
H17A C20A 0.950 1_555 1_555
H16A C19A 0.950 1_555 1_555
H3A C3A 0.951 1_555 1_555
C1 C5 1.402 1_555 1_555
C2 C3 1.398 1_555 1_555
C3 C4 1.395 1_555 1_555
C4 C5 1.396 1_555 1_555
C6 C10 1.395 1_555 1_555
C7 C8 1.370 1_555 1_555
C8 C9 1.419 1_555 1_555
C9 C10 1.398 1_555 1_555
C11 C12 1.399 1_555 1_555
C11 C15 1.389 1_555 1_555
C12 C13 1.403 1_555 1_555
C13 C14 1.396 1_555 1_555
C14 C15 1.398 1_555 1_555
C22 C23 1.382 1_555 1_555
C26 C27 1.364 1_555 1_555
C30 C31 1.400 1_555 1_555
C32 C33 1.374 1_555 1_555
C1A C2A 1.398 1_555 1_555
C1A C5A 1.402 1_555 1_555
C2A C3A 1.398 1_555 1_555
C3A C4A 1.395 1_555 1_555
C4A C5A 1.396 1_555 1_555
C17A C16A 1.363 1_555 1_555
Si1A C37A 1.883 1_555 1_555
Zr2A C27A 2.260 1_555 1_555
C6A C7A 1.410 1_555 1_555
C6A C10A 1.395 1_555 1_555
C7A C8A 1.370 1_555 1_555
C8A C9A 1.419 1_555 1_555
C9A C10A 1.398 1_555 1_555
C11A C12A 1.399 1_555 1_555
C11A C15A 1.389 1_555 1_555
C12A C13A 1.403 1_555 1_555
C13A C14A 1.396 1_555 1_555
C14A C15A 1.398 1_555 1_555
C34A C39A 1.398 1_555 1_555
C35A C36A 1.381 1_555 1_555
C37A C38A 1.394 1_555 1_555
C33A C32A 1.374 1_555 1_555
C22A C23A 1.382 1_555 1_555
#END

data_CSD_CIF_GACKEA
_audit_creation_date 1988-09-21
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD GACKEA
_chemical_formula_sum 'C40 H29 Fe3 O11 P1'
_chemical_formula_moiety
;
C16 H9 Fe3 O11 1-,C24 H20 P1 1+
;
_journal_coden_Cambridge 579
_journal_volume 7
_journal_year 1988
_journal_page_first 47
_journal_name_full 'Organometallics '
loop_
_publ_author_name
"J.Suades"
"F.Dahan"
"R.Mathieu"
_chemical_name_systematic
;
Tetraphenylphosphonium 
(μ₃-η²,η²,σ¹-3-acetyl-1-ethoxyallyl)-tris(tricarbonyl-iron)
;
_cell_volume   3769.645
_exptl_crystal_colour 'black'
_exptl_crystal_density_diffrn 1.558
_exptl_special_details
;
x(C32) should be 0.0607, not 0.607

;
_diffrn_ambient_temperature 100
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.019
_refine_ls_wR_factor_gt 0.019
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 21/c'
_symmetry_Int_Tables_number 14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,1/2+y,1/2-z
3 -x,-y,-z
4 x,-1/2-y,-1/2+z
_cell_length_a 11.890(1)
_cell_length_b 24.438(2)
_cell_length_c 12.978(1)
_cell_angle_alpha 90
_cell_angle_beta 91.53(2)
_cell_angle_gamma 90
_cell_formula_units_Z 4
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
Fe 1.34
O 0.68
P 1.05
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Fe1 Fe 0.65260(3) 0.14540(2) 0.10195(3)
Fe2 Fe 0.83724(3) 0.11914(1) 0.20280(3)
Fe3 Fe 0.64156(3) 0.14212(2) 0.30185(3)
C1 C 0.7217(2) 0.20902(12) 0.0771(2)
O1 O 0.7585(2) 0.25158(8) 0.0604(2)
C2 C 0.6557(2) 0.11766(12) -0.0247(2)
O2 O 0.6549(2) 0.09730(8) -0.1046(2)
C3 C 0.5131(2) 0.16920(11) 0.1016(2)
O3 O 0.4204(2) 0.18326(8) 0.1000(2)
C4 C 0.9151(2) 0.18289(11) 0.2152(2)
O4 O 0.9704(2) 0.22094(7) 0.2168(1)
C5 C 0.8845(2) 0.0859(1) 0.3167(2)
O5 O 0.9173(2) 0.06336(8) 0.3903(2)
C6 C 0.9395(2) 0.09185(10) 0.1212(2)
O6 O 1.0075(2) 0.07181(7) 0.0726(1)
C7 C 0.7077(2) 0.20641(12) 0.3005(2)
O7 O 0.7403(2) 0.25107(8) 0.3062(1)
C8 C 0.5100(2) 0.17176(11) 0.3330(2)
O8 O 0.4271(2) 0.19260(8) 0.3564(2)
C9 C 0.6912(2) 0.12159(11) 0.4278(2)
O9 O 0.7200(2) 0.11053(8) 0.5100(2)
C10 C 0.7327(2) 0.06808(10) 0.1524(2)
C11 C 0.6302(2) 0.08278(10) 0.1910(2)
C12 C 0.5532(2) 0.06583(11) 0.2622(2)
H1 H 0.4744(5) 0.0762(9) 0.259(2)
O10 O 0.7518(1) 0.02334(7) 0.0915(1)
C13 C 0.6573(2) -0.01343(11) 0.0730(2)
C14 C 0.6872(3) -0.04997(13) -0.0143(3)
C15 C 0.5744(2) 0.01587(11) 0.3245(2)
O11 O 0.6663(2) -0.00459(7) 0.3355(2)
C16 C 0.4710(3) -0.01012(13) 0.3673(3)
P1 P 0.16000(5) 0.14535(3) 0.58713(5)
C17 C 0.0624(1) 0.11778(5) 0.6748(1)
C18 C -0.0438(1) 0.14107(5) 0.6856(1)
C19 C -0.1165(1) 0.12052(5) 0.7588(1)
C20 C -0.0830(1) 0.07667(5) 0.8212(1)
C21 C 0.0231(1) 0.05338(5) 0.8105(1)
C22 C 0.0958(1) 0.07393(5) 0.7373(1)
C23 C 0.1732(1) 0.10321(5) 0.4762(1)
C24 C 0.1948(1) 0.12756(5) 0.3816(1)
C25 C 0.2041(1) 0.09526(5) 0.2936(1)
C26 C 0.1917(1) 0.03861(5) 0.3002(1)
C27 C 0.1701(1) 0.01427(5) 0.3949(1)
C28 C 0.1609(1) 0.04657(5) 0.4829(1)
C29 C 0.1184(1) 0.21135(6) 0.5426(1)
C30 C 0.1860(1) 0.25663(6) 0.5655(1)
C31 C 0.1571(1) 0.30797(6) 0.5259(1)
C32 C 0.0607(1) 0.31402(6) 0.4634(1)
C33 C -0.0069(1) 0.26874(6) 0.4405(1)
C34 C 0.0220(1) 0.21741(6) 0.4800(1)
C35 C 0.2912(1) 0.15247(7) 0.6554(1)
C36 C 0.2924(1) 0.16764(7) 0.7590(1)
C37 C 0.3940(1) 0.18015(7) 0.8098(1)
C38 C 0.4945(1) 0.17750(7) 0.7570(1)
C39 C 0.4934(1) 0.16233(7) 0.6533(1)
C40 C 0.3917(1) 0.14982(7) 0.6025(1)
H2 H 0.64400 -0.03500 0.13400
H3 H 0.59000 0.00700 0.05500
H4 H 0.62600 -0.07500 -0.02900
H5 H 0.75500 -0.07100 0.00400
H6 H 0.70100 -0.02800 -0.07500
H7 H 0.40600 0.01200 0.35000
H8 H 0.48000 -0.01300 0.44200
H9 H 0.46100 -0.04600 0.33800
H10 H -0.06700 0.17200 0.64200
H11 H -0.19000 0.13700 0.76600
H12 H -0.13400 0.06200 0.87200
H13 H 0.04600 0.02300 0.85400
H14 H 0.17000 0.05800 0.73000
H15 H 0.20300 0.16700 0.37700
H16 H 0.21900 0.11200 0.22800
H17 H 0.19800 0.01600 0.23900
H18 H 0.16200 -0.02500 0.40000
H19 H 0.14600 0.03000 0.54900
H20 H 0.25300 0.25200 0.60900
H21 H 0.20400 0.33900 0.54200
H22 H 0.04100 0.35000 0.43600
H23 H -0.07400 0.27300 0.39700
H24 H -0.02500 0.18600 0.46400
H25 H 0.22200 0.16900 0.79600
H26 H 0.39500 0.19100 0.88200
H27 H 0.56500 0.18600 0.79200
H28 H 0.56300 0.16000 0.61700
H29 H 0.39100 0.13900 0.53000
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Fe1 Fe2 2.606 1_555 1_555
Fe2 Fe3 2.746 1_555 1_555
Fe3 Fe1 2.602 1_555 1_555
C1 Fe1 1.792 1_555 1_555
O1 C1 1.151 1_555 1_555
C2 Fe1 1.779 1_555 1_555
O2 C2 1.150 1_555 1_555
C3 Fe1 1.758 1_555 1_555
O3 C3 1.154 1_555 1_555
C4 Fe2 1.817 1_555 1_555
O4 C4 1.139 1_555 1_555
C5 Fe2 1.765 1_555 1_555
O5 C5 1.161 1_555 1_555
C6 Fe2 1.764 1_555 1_555
O6 C6 1.148 1_555 1_555
C7 Fe3 1.757 1_555 1_555
O7 C7 1.160 1_555 1_555
C8 Fe3 1.780 1_555 1_555
O8 C8 1.157 1_555 1_555
C9 Fe3 1.795 1_555 1_555
O9 C9 1.144 1_555 1_555
C10 Fe1 2.207 1_555 1_555
C11 Fe1 1.940 1_555 1_555
C12 Fe3 2.194 1_555 1_555
H1 C12 0.970 1_555 1_555
O10 C10 1.372 1_555 1_555
C13 O10 1.454 1_555 1_555
C14 C13 1.493 1_555 1_555
C15 C12 1.482 1_555 1_555
O11 C15 1.207 1_555 1_555
C16 C15 1.503 1_555 1_555
P1 C17 1.779 1_555 1_555
C17 C18 1.396 1_555 1_555
C18 C19 1.395 1_555 1_555
C19 C20 1.395 1_555 1_555
C20 C21 1.394 1_555 1_555
C21 C22 1.395 1_555 1_555
C22 C17 1.395 1_555 1_555
C23 P1 1.780 1_555 1_555
C24 C23 1.394 1_555 1_555
C25 C24 1.395 1_555 1_555
C26 C25 1.395 1_555 1_555
C27 C26 1.395 1_555 1_555
C28 C23 1.395 1_555 1_555
C29 P1 1.779 1_555 1_555
C30 C29 1.395 1_555 1_555
C31 C30 1.395 1_555 1_555
C32 C31 1.394 1_555 1_555
C33 C32 1.395 1_555 1_555
C34 C29 1.395 1_555 1_555
C35 P1 1.782 1_555 1_555
C36 C35 1.394 1_555 1_555
C37 C36 1.395 1_555 1_555
C38 C37 1.395 1_555 1_555
C39 C38 1.396 1_555 1_555
C40 C35 1.395 1_555 1_555
H2 C13 0.968 1_555 1_555
H3 C13 0.967 1_555 1_555
H4 C14 0.966 1_555 1_555
H5 C14 0.980 1_555 1_555
H6 C14 0.971 1_555 1_555
H7 C16 0.965 1_555 1_555
H8 C16 0.975 1_555 1_555
H9 C16 0.962 1_555 1_555
H10 C18 0.979 1_555 1_555
H11 C19 0.969 1_555 1_555
H12 C20 0.976 1_555 1_555
H13 C21 0.967 1_555 1_555
H14 C22 0.971 1_555 1_555
H15 C24 0.971 1_555 1_555
H16 C25 0.965 1_555 1_555
H17 C26 0.972 1_555 1_555
H18 C27 0.967 1_555 1_555
H19 C28 0.969 1_555 1_555
H20 C30 0.971 1_555 1_555
H21 C31 0.961 1_555 1_555
H22 C32 0.975 1_555 1_555
H23 C33 0.971 1_555 1_555
H24 C34 0.969 1_555 1_555
H25 C36 0.977 1_555 1_555
H26 C37 0.974 1_555 1_555
H27 C38 0.965 1_555 1_555
H28 C39 0.965 1_555 1_555
H29 C40 0.977 1_555 1_555
Fe2 C10 1.867 1_555 1_555
Fe3 C11 2.045 1_555 1_555
C10 C11 1.378 1_555 1_555
C11 C12 1.382 1_555 1_555
C27 C28 1.395 1_555 1_555
C33 C34 1.395 1_555 1_555
C39 C40 1.396 1_555 1_555
#END

data_CSD_CIF_GACREJ
_audit_creation_date 2011-02-28
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD GACREJ
_database_code_depnum_ccdc_archive 'CCDC 772963'
_chemical_formula_sum 'C32 H44 O3 Re2 Yb1'
_chemical_formula_moiety
;
C28 H36 O2 Re2 Yb1,C4 H8 O1
;
_journal_coden_Cambridge 1220
_journal_volume 16
_journal_year 2010
_journal_page_first 10679
_journal_name_full 'Chem.-Eur.J. '
loop_
_publ_author_name
"C.Doring"
"A.-M.Dietel"
"M.V.Butovskii"
"V.Bezugly"
"F.R.Wagner"
"R.Kempe"
_chemical_name_systematic
;
tetrakis(η⁵-cyclopentadienyl)-bis(tetrahydrofuran)-di-rhenium-ytterbium 
tetrahydrofuran solvate
;
_cell_volume   2977.184
_exptl_crystal_colour 'yellow'
_exptl_crystal_density_diffrn 2.28
_exptl_crystal_description 'prism'
_diffrn_ambient_temperature 133
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.0401
_refine_ls_wR_factor_gt 0.0401
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 21/c'
_symmetry_Int_Tables_number 14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,1/2+y,1/2-z
3 -x,-y,-z
4 x,-1/2-y,-1/2+z
_cell_length_a 10.6380(7)
_cell_length_b 19.5630(11)
_cell_length_c 14.9130(9)
_cell_angle_alpha 90
_cell_angle_beta 106.407(5)
_cell_angle_gamma 90
_cell_formula_units_Z 4
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
O 0.68
Re 1.51
Yb 1.81
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C 0.7038(13) 0.1170(7) 1.0301(7)
H1 H 0.78420 0.10640 1.01730
C2 C 0.6152(11) 0.0689(7) 1.0430(7)
H2 H 0.62150 0.02070 1.03860
C3 C 0.5145(13) 0.1058(7) 1.0638(7)
H3 H 0.43910 0.08750 1.07720
C4 C 0.5476(13) 0.1773(7) 1.0609(7)
H4 H 0.49830 0.21490 1.07300
C5 C 0.6609(12) 0.1809(7) 1.0381(8)
H5 H 0.70380 0.22180 1.02900
C6 C 0.7822(13) 0.1504(7) 0.6658(7)
H6 H 0.71140 0.17460 0.67790
C7 C 0.7634(14) 0.1018(8) 0.6022(9)
H7 H 0.68280 0.08440 0.56370
C8 C 0.8949(14) 0.0815(7) 0.6051(8)
H8 H 0.91710 0.04870 0.56510
C9 C 0.9864(12) 0.1185(7) 0.6776(8)
H9 H 1.07890 0.11280 0.69660
C10 C 0.9154(13) 0.1645(7) 0.7152(8)
H10 H 0.94790 0.19760 0.76280
C11 C 0.4929(14) 0.1130(8) 0.7668(7)
H11 H 0.56150 0.10080 0.74060
C12 C 0.4498(15) 0.1806(8) 0.7778(8)
H12 H 0.48530 0.22160 0.76100
C13 C 0.3475(14) 0.1760(8) 0.8171(9)
H13 H 0.30060 0.21330 0.83270
C14 C 0.3241(12) 0.1054(8) 0.8304(8)
H14 H 0.25730 0.08780 0.85480
C15 C 0.4147(12) 0.0671(7) 0.8018(8)
H15 H 0.42320 0.01870 0.80510
C16 C 0.7663(13) 0.0072(6) 0.8437(8)
H16 H 0.69440 0.02410 0.86300
C17 C 0.7577(15) -0.0371(7) 0.7655(8)
H17 H 0.67980 -0.05400 0.72300
C18 C 0.8930(15) -0.0511(7) 0.7641(8)
H18 H 0.91770 -0.08030 0.72100
C19 C 0.9775(15) -0.0154(7) 0.8346(9)
H19 H 1.07010 -0.01500 0.84660
C20 C 0.9054(13) 0.0219(6) 0.8887(7)
H20 H 0.94080 0.04980 0.94200
C21 C 0.6710(19) 0.3247(9) 0.8695(13)
H21 H 0.71200 0.32890 0.93760
H22 H 0.58260 0.30460 0.85910
C22 C 0.6616(17) 0.3902(8) 0.8261(10)
H23 H 0.65160 0.42660 0.86980
H24 H 0.58580 0.39200 0.76950
C23 C 0.7836(16) 0.3985(8) 0.8018(12)
H25 H 0.84810 0.42420 0.85120
H26 H 0.76860 0.42340 0.74200
C24 C 0.8313(15) 0.3281(7) 0.7934(11)
H27 H 0.82380 0.31710 0.72730
H28 H 0.92410 0.32320 0.83040
C25 C 1.0921(16) 0.1779(9) 0.9566(11)
H29 H 1.11510 0.21710 0.92240
H30 H 1.08940 0.13590 0.91890
C26 C 1.1874(17) 0.1706(9) 1.0492(13)
H31 H 1.27610 0.18430 1.04710
H32 H 1.19070 0.12270 1.07130
C27 C 1.1391(16) 0.2170(9) 1.1118(9)
H33 H 1.15970 0.19860 1.17620
H34 H 1.17740 0.26330 1.11370
C28 C 0.9975(18) 0.2179(12) 1.0670(12)
H35 H 0.95230 0.19130 1.10510
H36 H 0.96490 0.26550 1.06300
C29 C 0.341(2) 0.3518(13) 0.9528(16)
H37 H 0.37030 0.35520 0.89560
H38 H 0.39140 0.31540 0.99360
C30 C 0.2027(15) 0.3400(7) 0.9308(9)
H39 H 0.16280 0.34590 0.86280
H40 H 0.18690 0.29230 0.94700
C31 C 0.245(2) 0.4150(13) 1.0471(12)
H41 H 0.27180 0.38620 1.10390
H42 H 0.21310 0.45950 1.06380
C32 C 0.354(2) 0.4250(12) 1.0075(14)
H43 H 0.43880 0.42980 1.05620
H44 H 0.34030 0.46440 0.96420
O1 O 0.9688(8) 0.1891(5) 0.9750(5)
O2 O 0.7472(9) 0.2831(4) 0.8299(6)
O3 O 0.146(2) 0.3821(13) 0.9764(15)
Yb1 Yb 0.76512(5) 0.16121(3) 0.86110(3)
Re1 Re 0.51908(5) 0.13202(3) 0.91946(3)
Re2 Re 0.85741(5) 0.05918(3) 0.74138(3)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
C1 H1 0.950 1_555 1_555
C2 C1 1.383 1_555 1_555
H2 C2 0.949 1_555 1_555
C3 C2 1.397 1_555 1_555
H3 C3 0.950 1_555 1_555
C4 C3 1.446 1_555 1_555
H4 C4 0.950 1_555 1_555
C5 C1 1.348 1_555 1_555
H5 C5 0.950 1_555 1_555
C6 H6 0.949 1_555 1_555
C7 C6 1.318 1_555 1_555
H7 C7 0.950 1_555 1_555
C8 C7 1.443 1_555 1_555
H8 C8 0.950 1_555 1_555
C9 C8 1.430 1_555 1_555
H9 C9 0.951 1_555 1_555
C10 C6 1.427 1_555 1_555
H10 C10 0.951 1_555 1_555
C11 H11 0.950 1_555 1_555
C12 C11 1.424 1_555 1_555
H12 C12 0.950 1_555 1_555
C13 C12 1.377 1_555 1_555
H13 C13 0.949 1_555 1_555
C14 C13 1.427 1_555 1_555
H14 C14 0.950 1_555 1_555
C15 C11 1.420 1_555 1_555
H15 C15 0.951 1_555 1_555
C16 H16 0.949 1_555 1_555
C17 C16 1.435 1_555 1_555
H17 C17 0.949 1_555 1_555
C18 C17 1.471 1_555 1_555
H18 C18 0.951 1_555 1_555
C19 C18 1.366 1_555 1_555
H19 C19 0.950 1_555 1_555
C20 C16 1.470 1_555 1_555
H20 C20 0.950 1_555 1_555
C21 H21 0.989 1_555 1_555
H22 C21 0.990 1_555 1_555
C22 C21 1.426 1_555 1_555
H23 C22 0.991 1_555 1_555
H24 C22 0.990 1_555 1_555
C23 C22 1.452 1_555 1_555
H25 C23 0.990 1_555 1_555
H26 C23 0.989 1_555 1_555
C24 C23 1.485 1_555 1_555
H27 C24 0.990 1_555 1_555
H28 C24 0.990 1_555 1_555
C25 H29 0.989 1_555 1_555
H30 C25 0.991 1_555 1_555
C26 C25 1.471 1_555 1_555
H31 C26 0.990 1_555 1_555
H32 C26 0.991 1_555 1_555
C27 C26 1.493 1_555 1_555
H33 C27 0.990 1_555 1_555
H34 C27 0.990 1_555 1_555
C28 C27 1.465 1_555 1_555
H35 C28 0.990 1_555 1_555
H36 C28 0.990 1_555 1_555
C29 H37 0.990 1_555 1_555
H38 C29 0.990 1_555 1_555
C30 C29 1.433 1_555 1_555
H39 C30 0.989 1_555 1_555
H40 C30 0.990 1_555 1_555
C31 H41 0.990 1_555 1_555
H42 C31 0.991 1_555 1_555
C32 C29 1.634 1_555 1_555
H43 C32 0.990 1_555 1_555
H44 C32 0.990 1_555 1_555
O1 C25 1.431 1_555 1_555
O2 C21 1.392 1_555 1_555
O3 C30 1.318 1_555 1_555
Yb1 O1 2.408 1_555 1_555
Re1 C1 2.200 1_555 1_555
Re2 C6 2.141 1_555 1_555
C2 Re1 2.214 1_555 1_555
C3 Re1 2.227 1_555 1_555
C4 C5 1.343 1_555 1_555
C4 Re1 2.228 1_555 1_555
C5 Re1 2.194 1_555 1_555
C7 Re2 2.198 1_555 1_555
C8 Re2 2.222 1_555 1_555
C9 C10 1.391 1_555 1_555
C9 Re2 2.207 1_555 1_555
C10 Re2 2.217 1_555 1_555
C11 Re1 2.245 1_555 1_555
C12 Re1 2.243 1_555 1_555
C13 Re1 2.197 1_555 1_555
C14 C15 1.380 1_555 1_555
C14 Re1 2.187 1_555 1_555
C15 Re1 2.196 1_555 1_555
C16 Re2 2.267 1_555 1_555
C17 Re2 2.240 1_555 1_555
C18 Re2 2.200 1_555 1_555
C19 C20 1.456 1_555 1_555
C19 Re2 2.166 1_555 1_555
C20 Re2 2.233 1_555 1_555
C24 O2 1.465 1_555 1_555
C28 O1 1.434 1_555 1_555
C31 C32 1.455 1_555 1_555
C31 O3 1.417 1_555 1_555
O2 Yb1 2.427 1_555 1_555
Yb1 Re1 3.037 1_555 1_555
Yb1 Re2 3.021 1_555 1_555
#END

data_CSD_CIF_GAHMOT
_audit_creation_date 2011-02-28
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD GAHMOT
_database_code_depnum_ccdc_archive 'CCDC 774598'
_chemical_formula_sum 'C72 H208 Ce4 K2 N10 O4 Si20'
_chemical_formula_moiety
;
C60 H180 Ce4 K2 N10 O4 Si20,2(C6 H14)
;
_journal_coden_Cambridge 222
_journal_volume 39
_journal_year 2010
_journal_page_first 6780
_journal_name_full 'Dalton Trans. '
loop_
_publ_author_name
"M.P.Coles"
"P.B.Hitchcock"
"A.V.Khvostov"
"M.F.Lappert"
"Zhengning Li"
"A.V.Protchenko"
_chemical_name_systematic
;
bis(μ₃-Oxo)-bis(μ₂-oxo)-bis(μ₂-bis(trimethylsilyl)amide)-octakis(bis(
trimethylsilyl)amide)-tetra-cerium-di-potassium n-hexane solvate
;
_cell_volume   3231.338
_exptl_crystal_colour 'red'
_exptl_crystal_density_diffrn 1.274
_exptl_crystal_description 'prism'
_diffrn_ambient_temperature 173
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.0305
_refine_ls_wR_factor_gt 0.0305
_symmetry_cell_setting triclinic
_symmetry_space_group_name_H-M 'P -1'
_symmetry_Int_Tables_number 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,-z
_cell_length_a 15.0329(3)
_cell_length_b 15.0799(2)
_cell_length_c 16.5110(2)
_cell_angle_alpha 65.813(1)
_cell_angle_beta 71.175(1)
_cell_angle_gamma 81.622(1)
_cell_formula_units_Z 1
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
Ce 1.56
K 1.74
N 0.90
O 0.68
Si 1.20
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Ce1 Ce 0.436552(12) 0.970573(13) 0.233929(11)
Ce2 Ce 0.232079(12) 0.747364(13) 0.364636(12)
K1 K 0.62810(5) 0.97646(6) 0.01670(5)
Si1 Si 0.63811(7) 0.82282(7) 0.24738(7)
Si2 Si 0.67424(7) 1.03337(8) 0.19611(7)
Si3 Si 0.34640(7) 1.22009(7) 0.17645(7)
Si4 Si 0.36776(7) 1.09519(7) 0.36843(6)
Si5 Si 0.09823(7) 0.94499(7) 0.27718(7)
Si6 Si 0.03166(7) 0.76327(8) 0.28536(8)
Si7 Si 0.08950(8) 0.70079(8) 0.59854(7)
Si8 Si 0.29577(8) 0.65964(8) 0.56644(7)
Si9 Si 0.28735(8) 0.50567(7) 0.38017(7)
Si10 Si 0.33220(8) 0.65808(7) 0.18891(7)
O1 O 0.32681(15) 0.85250(16) 0.30692(15)
O2 O 0.45067(16) 0.99571(17) 0.11030(15)
N1 N 0.60277(19) 0.9425(2) 0.21618(18)
N2 N 0.37518(19) 1.11226(19) 0.25657(18)
N3 N 0.10839(19) 0.8205(2) 0.30680(19)
N4 N 0.2004(2) 0.6982(2) 0.52250(19)
N5 N 0.2894(2) 0.62785(19) 0.30730(19)
C1 C 0.5525(3) 0.7553(3) 0.2326(3)
H1 H 0.49030 0.75730 0.27550
H2 H 0.57370 0.68750 0.24590
H3 H 0.54900 0.78590 0.16860
C2 C 0.6452(3) 0.7659(3) 0.3689(3)
H4 H 0.66620 0.69800 0.38290
H5 H 0.58310 0.76840 0.41180
H6 H 0.69010 0.80130 0.37590
C3 C 0.7545(3) 0.7982(3) 0.1716(3)
H7 H 0.76510 0.72780 0.19020
H8 H 0.80500 0.82660 0.17840
H9 H 0.75410 0.82730 0.10660
C4 C 0.7917(3) 1.0389(4) 0.1075(3)
H10 H 0.82810 1.09220 0.09980
H11 H 0.78230 1.05010 0.04800
H12 H 0.82590 0.97730 0.12850
C5 C 0.6998(3) 1.0252(3) 0.3026(3)
H13 H 0.64090 1.03110 0.34820
H14 H 0.74170 1.07790 0.28620
H15 H 0.73010 0.96240 0.32920
C6 C 0.6173(3) 1.1544(3) 0.1479(3)
H16 H 0.65990 1.20600 0.13250
H17 H 0.55880 1.15980 0.19410
H18 H 0.60330 1.16070 0.09170
C7 C 0.3630(3) 1.2114(3) 0.0622(2)
H19 H 0.34910 1.27480 0.01780
H20 H 0.32040 1.16280 0.07080
H21 H 0.42810 1.19220 0.03830
C8 C 0.4205(3) 1.3254(3) 0.1468(3)
H22 H 0.40880 1.34040 0.20180
H23 H 0.40420 1.38240 0.09710
H24 H 0.48700 1.30850 0.12590
C9 C 0.2208(3) 1.2572(3) 0.2157(3)
H25 H 0.20590 1.31460 0.16560
H26 H 0.21070 1.27270 0.27020
H27 H 0.17990 1.20380 0.23200
C10 C 0.4093(3) 0.9662(3) 0.4257(2)
H28 H 0.40330 0.95250 0.49060
H29 H 0.47520 0.95860 0.39300
H30 H 0.37080 0.92070 0.42320
C11 C 0.2477(3) 1.1064(3) 0.4444(3)
H31 H 0.22620 1.17440 0.42280
H32 H 0.24960 1.08510 0.50850
H33 H 0.20430 1.06570 0.44200
C12 C 0.4449(3) 1.1751(3) 0.3777(3)
H34 H 0.44490 1.15290 0.44240
H35 H 0.42110 1.24230 0.35700
H36 H 0.50910 1.17200 0.33860
C13 C 0.1816(3) 1.0104(3) 0.1602(3)
H37 H 0.18010 1.07990 0.14760
H38 H 0.16280 1.00110 0.11260
H39 H 0.24540 0.98430 0.15920
C14 C 0.1268(3) 0.9751(3) 0.3653(3)
H40 H 0.07880 0.94810 0.42520
H41 H 0.12810 1.04590 0.34500
H42 H 0.18840 0.94710 0.37170
C15 C -0.0200(3) 1.0014(3) 0.2702(3)
H43 H -0.03610 0.99250 0.22110
H44 H -0.01840 1.07110 0.25600
H45 H -0.06730 0.97030 0.32970
C16 C -0.0957(3) 0.7794(3) 0.3418(3)
H46 H -0.10820 0.75110 0.40930
H47 H -0.13370 0.74680 0.32410
H48 H -0.11200 0.84890 0.32140
C17 C 0.0457(3) 0.8096(4) 0.1579(3)
H49 H -0.00060 0.77890 0.14770
H50 H 0.10920 0.79390 0.12570
H51 H 0.03570 0.88030 0.13370
C18 C 0.0511(3) 0.6287(3) 0.3313(3)
H52 H 0.11480 0.61330 0.29940
H53 H 0.00530 0.59790 0.32060
H54 H 0.04330 0.60440 0.39800
C19 C -0.0023(3) 0.7059(4) 0.5451(3)
H55 H -0.06420 0.71120 0.58720
H56 H 0.00100 0.64670 0.53350
H57 H 0.00740 0.76270 0.48630
C20 C 0.0643(4) 0.5899(4) 0.7091(3)
H58 H 0.00160 0.59640 0.74930
H59 H 0.11140 0.58310 0.74090
H60 H 0.06670 0.53230 0.69510
C21 C 0.0727(4) 0.8081(4) 0.6319(4)
H61 H 0.01060 0.80520 0.67670
H62 H 0.07720 0.86810 0.57650
H63 H 0.12140 0.80700 0.65990
C22 C 0.2993(3) 0.5268(3) 0.6425(3)
H64 H 0.35650 0.51230 0.66230
H65 H 0.29930 0.48760 0.60760
H66 H 0.24400 0.51140 0.69720
C23 C 0.3089(4) 0.7279(4) 0.6341(3)
H67 H 0.31650 0.79720 0.59430
H68 H 0.36430 0.70330 0.65620
H69 H 0.25280 0.71910 0.68740
C24 C 0.4046(3) 0.6791(3) 0.4658(3)
H70 H 0.45950 0.65480 0.48880
H71 H 0.41160 0.74870 0.42700
H72 H 0.39970 0.64400 0.42890
C25 C 0.4035(3) 0.4621(3) 0.4019(3)
H73 H 0.40080 0.39230 0.44020
H74 H 0.41840 0.49720 0.43430
H75 H 0.45230 0.47400 0.34260
C26 C 0.1937(3) 0.4832(3) 0.4928(3)
H76 H 0.20790 0.51860 0.52520
H77 H 0.19100 0.41340 0.53130
H78 H 0.13290 0.50570 0.48090
C27 C 0.2572(3) 0.4224(3) 0.3344(3)
H79 H 0.19450 0.43940 0.32570
H80 H 0.25780 0.35500 0.37870
H81 H 0.30360 0.42930 0.27470
C28 C 0.2568(4) 0.6221(3) 0.1363(3)
H82 H 0.25460 0.55100 0.16020
H83 H 0.28340 0.64790 0.06860
H84 H 0.19300 0.64850 0.15260
C29 C 0.3394(3) 0.7940(3) 0.1273(2)
H85 H 0.35920 0.81140 0.06010
H86 H 0.38520 0.81810 0.14400
H87 H 0.27760 0.82340 0.14570
C30 C 0.4508(3) 0.6043(3) 0.1526(3)
H88 H 0.47460 0.63060 0.08470
H89 H 0.44620 0.53350 0.17620
H90 H 0.49400 0.62060 0.17790
C31 C 0.3051(10) 1.5413(10) -0.0939(10)
H91 H 0.29960 1.59180 -0.06940
H92 H 0.32110 1.57130 -0.16180
H93 H 0.35460 1.49450 -0.07560
C32 C 0.2107(13) 1.4883(14) -0.0543(15)
H94 H 0.16790 1.54570 -0.06010
H95 H 0.20790 1.45990 0.01210
C33 C 0.142(3) 1.416(4) -0.052(3)
H96 H 0.18250 1.39640 -0.10240
H97 H 0.09700 1.46340 -0.07980
C34 C 0.0761(12) 1.3229(15) 0.0065(16)
H98 H 0.09890 1.29130 0.06200
H99 H 0.10280 1.28250 -0.03030
C35 C -0.0314(13) 1.2902(11) 0.0493(12)
H100 H -0.03730 1.24280 0.11360
H101 H -0.03900 1.25270 0.01490
C36 C -0.1280(15) 1.3636(18) 0.0566(16)
H102 H -0.18120 1.33210 0.05770
H103 H -0.11560 1.42550 0.00280
H104 H -0.14300 1.37560 0.11360
Ce1A Ce 0.563448(12) 1.029427(13) -0.233929(11)
Ce2A Ce 0.767921(12) 1.252636(13) -0.364636(12)
K1A K 0.37190(5) 1.02354(6) -0.01670(5)
Si1A Si 0.36189(7) 1.17718(7) -0.24738(7)
Si2A Si 0.32576(7) 0.96663(8) -0.19611(7)
Si3A Si 0.65360(7) 0.77991(7) -0.17645(7)
Si4A Si 0.63224(7) 0.90481(7) -0.36843(6)
Si5A Si 0.90177(7) 1.05501(7) -0.27718(7)
Si6A Si 0.96834(7) 1.23673(8) -0.28536(8)
Si7A Si 0.91050(8) 1.29921(8) -0.59854(7)
Si8A Si 0.70423(8) 1.34036(8) -0.56644(7)
Si9A Si 0.71265(8) 1.49433(7) -0.38017(7)
Si10A Si 0.66780(8) 1.34192(7) -0.18891(7)
O1A O 0.67319(15) 1.14750(16) -0.30692(15)
O2A O 0.54933(16) 1.00429(17) -0.11030(15)
N1A N 0.39723(19) 1.0575(2) -0.21618(18)
N2A N 0.62482(19) 0.88774(19) -0.25657(18)
N3A N 0.89161(19) 1.1795(2) -0.30680(19)
N4A N 0.7996(2) 1.3018(2) -0.52250(19)
N5A N 0.7106(2) 1.37215(19) -0.30730(19)
C1A C 0.4475(3) 1.2447(3) -0.2326(3)
H1A H 0.50970 1.24270 -0.27550
H2A H 0.42630 1.31250 -0.24590
H3A H 0.45100 1.21410 -0.16860
C2A C 0.3548(3) 1.2341(3) -0.3689(3)
H4A H 0.33380 1.30200 -0.38290
H5A H 0.41690 1.23160 -0.41180
H6A H 0.30990 1.19870 -0.37590
C3A C 0.2455(3) 1.2018(3) -0.1716(3)
H7A H 0.23490 1.27220 -0.19020
H8A H 0.19500 1.17340 -0.17840
H9A H 0.24590 1.17270 -0.10660
C4A C 0.2083(3) 0.9611(4) -0.1075(3)
H10A H 0.17190 0.90780 -0.09980
H11A H 0.21770 0.94990 -0.04800
H12A H 0.17410 1.02270 -0.12850
C5A C 0.3002(3) 0.9748(3) -0.3026(3)
H13A H 0.35910 0.96890 -0.34820
H14A H 0.25830 0.92210 -0.28620
H15A H 0.26990 1.03760 -0.32920
C6A C 0.3827(3) 0.8456(3) -0.1479(3)
H16A H 0.34010 0.79400 -0.13250
H17A H 0.44120 0.84020 -0.19410
H18A H 0.39670 0.83930 -0.09170
C7A C 0.6370(3) 0.7886(3) -0.0622(2)
H19A H 0.65090 0.72520 -0.01780
H20A H 0.67960 0.83720 -0.07080
H21A H 0.57190 0.80780 -0.03830
C8A C 0.5795(3) 0.6746(3) -0.1468(3)
H22A H 0.59120 0.65960 -0.20180
H23A H 0.59580 0.61760 -0.09710
H24A H 0.51300 0.69150 -0.12590
C9A C 0.7792(3) 0.7428(3) -0.2157(3)
H25A H 0.79410 0.68540 -0.16560
H26A H 0.78930 0.72730 -0.27020
H27A H 0.82010 0.79620 -0.23200
C10A C 0.5907(3) 1.0338(3) -0.4257(2)
H28A H 0.59670 1.04750 -0.49060
H29A H 0.52480 1.04140 -0.39300
H30A H 0.62920 1.07930 -0.42320
C11A C 0.7523(3) 0.8936(3) -0.4444(3)
H31A H 0.77380 0.82560 -0.42280
H32A H 0.75040 0.91490 -0.50850
H33A H 0.79570 0.93430 -0.44200
C12A C 0.5551(3) 0.8249(3) -0.3777(3)
H34A H 0.55510 0.84710 -0.44240
H35A H 0.57890 0.75770 -0.35700
H36A H 0.49090 0.82800 -0.33860
C13A C 0.8184(3) 0.9896(3) -0.1602(3)
H37A H 0.81990 0.92010 -0.14760
H38A H 0.83720 0.99890 -0.11260
H39A H 0.75460 1.01570 -0.15920
C14A C 0.8732(3) 1.0249(3) -0.3653(3)
H40A H 0.92120 1.05190 -0.42520
H41A H 0.87190 0.95410 -0.34500
H42A H 0.81160 1.05290 -0.37170
C15A C 1.0200(3) 0.9986(3) -0.2702(3)
H43A H 1.03610 1.00750 -0.22110
H44A H 1.01840 0.92890 -0.25600
H45A H 1.06730 1.02970 -0.32970
C16A C 1.0957(3) 1.2206(3) -0.3418(3)
H46A H 1.10820 1.24890 -0.40930
H47A H 1.13370 1.25320 -0.32410
H48A H 1.11200 1.15110 -0.32140
C17A C 0.9543(3) 1.1904(4) -0.1579(3)
H49A H 1.00060 1.22110 -0.14770
H50A H 0.89080 1.20610 -0.12570
H51A H 0.96430 1.11970 -0.13370
C18A C 0.9489(3) 1.3713(3) -0.3313(3)
H52A H 0.88520 1.38670 -0.29940
H53A H 0.99470 1.40210 -0.32060
H54A H 0.95670 1.39560 -0.39800
C19A C 1.0023(3) 1.2941(4) -0.5451(3)
H55A H 1.06420 1.28880 -0.58720
H56A H 0.99900 1.35330 -0.53350
H57A H 0.99260 1.23730 -0.48630
C20A C 0.9357(4) 1.4101(4) -0.7091(3)
H58A H 0.99840 1.40360 -0.74930
H59A H 0.88860 1.41690 -0.74090
H60A H 0.93330 1.46770 -0.69510
C21A C 0.9273(4) 1.1919(4) -0.6319(4)
H61A H 0.98940 1.19480 -0.67670
H62A H 0.92280 1.13190 -0.57650
H63A H 0.87860 1.19300 -0.65990
C22A C 0.7007(3) 1.4732(3) -0.6425(3)
H64A H 0.64350 1.48770 -0.66230
H65A H 0.70070 1.51240 -0.60760
H66A H 0.75600 1.48860 -0.69720
C23A C 0.6911(4) 1.2721(4) -0.6341(3)
H67A H 0.68350 1.20280 -0.59430
H68A H 0.63570 1.29670 -0.65620
H69A H 0.74720 1.28090 -0.68740
C24A C 0.5954(3) 1.3209(3) -0.4658(3)
H70A H 0.54050 1.34520 -0.48880
H71A H 0.58840 1.25130 -0.42700
H72A H 0.60030 1.35600 -0.42890
C25A C 0.5965(3) 1.5379(3) -0.4019(3)
H73A H 0.59920 1.60770 -0.44020
H74A H 0.58160 1.50280 -0.43430
H75A H 0.54770 1.52600 -0.34260
C26A C 0.8063(3) 1.5168(3) -0.4928(3)
H76A H 0.79210 1.48140 -0.52520
H77A H 0.80900 1.58660 -0.53130
H78A H 0.86710 1.49430 -0.48090
C27A C 0.7428(3) 1.5776(3) -0.3344(3)
H79A H 0.80550 1.56060 -0.32570
H80A H 0.74220 1.64500 -0.37870
H81A H 0.69640 1.57070 -0.27470
C28A C 0.7432(4) 1.3779(3) -0.1363(3)
H82A H 0.74540 1.44900 -0.16020
H83A H 0.71660 1.35210 -0.06860
H84A H 0.80700 1.35150 -0.15260
C29A C 0.6606(3) 1.2060(3) -0.1273(2)
H85A H 0.64080 1.18860 -0.06010
H86A H 0.61480 1.18190 -0.14400
H87A H 0.72240 1.17660 -0.14570
C30A C 0.5492(3) 1.3957(3) -0.1526(3)
H88A H 0.52540 1.36940 -0.08470
H89A H 0.55380 1.46650 -0.17620
H90A H 0.50600 1.37940 -0.17790
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Ce1 O1 2.271 1_555 1_555
Ce2 O1 1.998 1_555 1_555
K1 O2 2.659 1_555 1_555
Si1 N1 1.715 1_555 1_555
Si2 N1 1.723 1_555 1_555
Si3 N2 1.727 1_555 1_555
Si4 N2 1.725 1_555 1_555
Si5 N3 1.732 1_555 1_555
Si6 N3 1.733 1_555 1_555
Si7 N4 1.740 1_555 1_555
Si8 N4 1.733 1_555 1_555
Si9 N5 1.738 1_555 1_555
Si10 N5 1.728 1_555 1_555
O2 Ce1 1.862 1_555 1_555
N1 Ce1 2.414 1_555 1_555
N2 Ce1 2.327 1_555 1_555
N3 Ce2 2.296 1_555 1_555
N4 Ce2 2.300 1_555 1_555
N5 Ce2 2.303 1_555 1_555
C1 Si1 1.882 1_555 1_555
H1 C1 0.979 1_555 1_555
H2 C1 0.980 1_555 1_555
H3 C1 0.981 1_555 1_555
C2 Si1 1.864 1_555 1_555
H4 C2 0.980 1_555 1_555
H5 C2 0.980 1_555 1_555
H6 C2 0.980 1_555 1_555
C3 Si1 1.882 1_555 1_555
H7 C3 0.981 1_555 1_555
H8 C3 0.981 1_555 1_555
H9 C3 0.981 1_555 1_555
C4 Si2 1.882 1_555 1_555
H10 C4 0.980 1_555 1_555
H11 C4 0.980 1_555 1_555
H12 C4 0.979 1_555 1_555
C5 Si2 1.871 1_555 1_555
H13 C5 0.980 1_555 1_555
H14 C5 0.980 1_555 1_555
H15 C5 0.980 1_555 1_555
C6 Si2 1.869 1_555 1_555
H16 C6 0.979 1_555 1_555
H17 C6 0.979 1_555 1_555
H18 C6 0.981 1_555 1_555
C7 Si3 1.878 1_555 1_555
H19 C7 0.981 1_555 1_555
H20 C7 0.980 1_555 1_555
H21 C7 0.979 1_555 1_555
C8 Si3 1.879 1_555 1_555
H22 C8 0.980 1_555 1_555
H23 C8 0.981 1_555 1_555
H24 C8 0.979 1_555 1_555
C9 Si3 1.870 1_555 1_555
H25 C9 0.980 1_555 1_555
H26 C9 0.980 1_555 1_555
H27 C9 0.979 1_555 1_555
C10 Si4 1.894 1_555 1_555
H28 C10 0.980 1_555 1_555
H29 C10 0.979 1_555 1_555
H30 C10 0.981 1_555 1_555
C11 Si4 1.866 1_555 1_555
H31 C11 0.980 1_555 1_555
H32 C11 0.981 1_555 1_555
H33 C11 0.978 1_555 1_555
C12 Si4 1.869 1_555 1_555
H34 C12 0.980 1_555 1_555
H35 C12 0.980 1_555 1_555
H36 C12 0.980 1_555 1_555
C13 Si5 1.874 1_555 1_555
H37 C13 0.980 1_555 1_555
H38 C13 0.981 1_555 1_555
H39 C13 0.980 1_555 1_555
C14 Si5 1.873 1_555 1_555
H40 C14 0.980 1_555 1_555
H41 C14 0.980 1_555 1_555
H42 C14 0.980 1_555 1_555
C15 Si5 1.873 1_555 1_555
H43 C15 0.979 1_555 1_555
H44 C15 0.981 1_555 1_555
H45 C15 0.980 1_555 1_555
C16 Si6 1.869 1_555 1_555
H46 C16 0.979 1_555 1_555
H47 C16 0.980 1_555 1_555
H48 C16 0.980 1_555 1_555
C17 Si6 1.874 1_555 1_555
H49 C17 0.980 1_555 1_555
H50 C17 0.980 1_555 1_555
H51 C17 0.981 1_555 1_555
C18 Si6 1.868 1_555 1_555
H52 C18 0.979 1_555 1_555
H53 C18 0.980 1_555 1_555
H54 C18 0.979 1_555 1_555
C19 Si7 1.841 1_555 1_555
H55 C19 0.981 1_555 1_555
H56 C19 0.978 1_555 1_555
H57 C19 0.980 1_555 1_555
C20 Si7 1.873 1_555 1_555
H58 C20 0.980 1_555 1_555
H59 C20 0.981 1_555 1_555
H60 C20 0.979 1_555 1_555
C21 Si7 1.873 1_555 1_555
H61 C21 0.980 1_555 1_555
H62 C21 0.980 1_555 1_555
H63 C21 0.979 1_555 1_555
C22 Si8 1.882 1_555 1_555
H64 C22 0.981 1_555 1_555
H65 C22 0.980 1_555 1_555
H66 C22 0.980 1_555 1_555
C23 Si8 1.868 1_555 1_555
H67 C23 0.980 1_555 1_555
H68 C23 0.980 1_555 1_555
H69 C23 0.980 1_555 1_555
C24 Si8 1.873 1_555 1_555
H70 C24 0.980 1_555 1_555
H71 C24 0.980 1_555 1_555
H72 C24 0.980 1_555 1_555
C25 Si9 1.867 1_555 1_555
H73 C25 0.980 1_555 1_555
H74 C25 0.980 1_555 1_555
H75 C25 0.980 1_555 1_555
C26 Si9 1.868 1_555 1_555
H76 C26 0.979 1_555 1_555
H77 C26 0.980 1_555 1_555
H78 C26 0.980 1_555 1_555
C27 Si9 1.876 1_555 1_555
H79 C27 0.981 1_555 1_555
H80 C27 0.980 1_555 1_555
H81 C27 0.981 1_555 1_555
C28 Si10 1.880 1_555 1_555
H82 C28 0.981 1_555 1_555
H83 C28 0.980 1_555 1_555
H84 C28 0.980 1_555 1_555
C29 Si10 1.880 1_555 1_555
H85 C29 0.980 1_555 1_555
H86 C29 0.980 1_555 1_555
H87 C29 0.980 1_555 1_555
C30 Si10 1.866 1_555 1_555
H88 C30 0.980 1_555 1_555
H89 C30 0.980 1_555 1_555
H90 C30 0.981 1_555 1_555
C31 H91 0.981 1_555 1_555
H92 C31 0.981 1_555 1_555
H93 C31 0.980 1_555 1_555
C32 C31 1.544 1_555 1_555
H94 C32 0.991 1_555 1_555
H95 C32 0.989 1_555 1_555
C33 C32 1.589 1_555 1_555
H96 C33 0.986 1_555 1_555
H97 C33 0.985 1_555 1_555
C34 C33 1.601 1_555 1_555
H98 C34 0.991 1_555 1_555
H99 C34 0.988 1_555 1_555
C35 C34 1.601 1_555 1_555
H100 C35 0.991 1_555 1_555
H101 C35 0.990 1_555 1_555
C36 C35 1.696 1_555 1_555
H102 C36 0.980 1_555 1_555
H103 C36 0.980 1_555 1_555
H104 C36 0.980 1_555 1_555
Ce1A O1A 2.271 1_555 1_555
Ce2A O1A 1.998 1_555 1_555
K1A O2 2.591 1_555 1_555
Si1A N1A 1.715 1_555 1_555
Si2A N1A 1.723 1_555 1_555
Si3A N2A 1.727 1_555 1_555
Si4A N2A 1.725 1_555 1_555
Si5A N3A 1.732 1_555 1_555
Si6A N3A 1.733 1_555 1_555
Si7A N4A 1.740 1_555 1_555
Si8A N4A 1.733 1_555 1_555
Si9A N5A 1.738 1_555 1_555
Si10A N5A 1.728 1_555 1_555
O2A K1 2.591 1_555 1_555
N1A Ce1A 2.414 1_555 1_555
N2A Ce1A 2.327 1_555 1_555
N3A Ce2A 2.296 1_555 1_555
N4A Ce2A 2.300 1_555 1_555
N5A Ce2A 2.303 1_555 1_555
C1A Si1A 1.882 1_555 1_555
H1A C1A 0.979 1_555 1_555
H2A C1A 0.980 1_555 1_555
H3A C1A 0.981 1_555 1_555
C2A Si1A 1.864 1_555 1_555
H4A C2A 0.980 1_555 1_555
H5A C2A 0.980 1_555 1_555
H6A C2A 0.980 1_555 1_555
C3A Si1A 1.882 1_555 1_555
H7A C3A 0.981 1_555 1_555
H8A C3A 0.981 1_555 1_555
H9A C3A 0.981 1_555 1_555
C4A Si2A 1.882 1_555 1_555
H10A C4A 0.980 1_555 1_555
H11A C4A 0.980 1_555 1_555
H12A C4A 0.979 1_555 1_555
C5A Si2A 1.871 1_555 1_555
H13A C5A 0.980 1_555 1_555
H14A C5A 0.980 1_555 1_555
H15A C5A 0.980 1_555 1_555
C6A Si2A 1.869 1_555 1_555
H16A C6A 0.979 1_555 1_555
H17A C6A 0.979 1_555 1_555
H18A C6A 0.981 1_555 1_555
C7A Si3A 1.878 1_555 1_555
H19A C7A 0.981 1_555 1_555
H20A C7A 0.980 1_555 1_555
H21A C7A 0.979 1_555 1_555
C8A Si3A 1.879 1_555 1_555
H22A C8A 0.980 1_555 1_555
H23A C8A 0.981 1_555 1_555
H24A C8A 0.979 1_555 1_555
C9A Si3A 1.870 1_555 1_555
H25A C9A 0.980 1_555 1_555
H26A C9A 0.980 1_555 1_555
H27A C9A 0.979 1_555 1_555
C10A Si4A 1.894 1_555 1_555
H28A C10A 0.980 1_555 1_555
H29A C10A 0.979 1_555 1_555
H30A C10A 0.981 1_555 1_555
C11A Si4A 1.866 1_555 1_555
H31A C11A 0.980 1_555 1_555
H32A C11A 0.981 1_555 1_555
H33A C11A 0.978 1_555 1_555
C12A Si4A 1.869 1_555 1_555
H34A C12A 0.980 1_555 1_555
H35A C12A 0.980 1_555 1_555
H36A C12A 0.980 1_555 1_555
C13A Si5A 1.874 1_555 1_555
H37A C13A 0.980 1_555 1_555
H38A C13A 0.981 1_555 1_555
H39A C13A 0.980 1_555 1_555
C14A Si5A 1.873 1_555 1_555
H40A C14A 0.980 1_555 1_555
H41A C14A 0.980 1_555 1_555
H42A C14A 0.980 1_555 1_555
C15A Si5A 1.873 1_555 1_555
H43A C15A 0.979 1_555 1_555
H44A C15A 0.981 1_555 1_555
H45A C15A 0.980 1_555 1_555
C16A Si6A 1.869 1_555 1_555
H46A C16A 0.979 1_555 1_555
H47A C16A 0.980 1_555 1_555
H48A C16A 0.980 1_555 1_555
C17A Si6A 1.874 1_555 1_555
H49A C17A 0.980 1_555 1_555
H50A C17A 0.980 1_555 1_555
H51A C17A 0.981 1_555 1_555
C18A Si6A 1.868 1_555 1_555
H52A C18A 0.979 1_555 1_555
H53A C18A 0.980 1_555 1_555
H54A C18A 0.979 1_555 1_555
C19A Si7A 1.841 1_555 1_555
H55A C19A 0.981 1_555 1_555
H56A C19A 0.978 1_555 1_555
H57A C19A 0.980 1_555 1_555
C20A Si7A 1.873 1_555 1_555
H58A C20A 0.980 1_555 1_555
H59A C20A 0.981 1_555 1_555
H60A C20A 0.979 1_555 1_555
C21A Si7A 1.873 1_555 1_555
H61A C21A 0.980 1_555 1_555
H62A C21A 0.980 1_555 1_555
H63A C21A 0.979 1_555 1_555
C22A Si8A 1.882 1_555 1_555
H64A C22A 0.981 1_555 1_555
H65A C22A 0.980 1_555 1_555
H66A C22A 0.980 1_555 1_555
C23A Si8A 1.868 1_555 1_555
H67A C23A 0.980 1_555 1_555
H68A C23A 0.980 1_555 1_555
H69A C23A 0.980 1_555 1_555
C24A Si8A 1.873 1_555 1_555
H70A C24A 0.980 1_555 1_555
H71A C24A 0.980 1_555 1_555
H72A C24A 0.980 1_555 1_555
C25A Si9A 1.867 1_555 1_555
H73A C25A 0.980 1_555 1_555
H74A C25A 0.980 1_555 1_555
H75A C25A 0.980 1_555 1_555
C26A Si9A 1.868 1_555 1_555
H76A C26A 0.979 1_555 1_555
H77A C26A 0.980 1_555 1_555
H78A C26A 0.980 1_555 1_555
C27A Si9A 1.876 1_555 1_555
H79A C27A 0.981 1_555 1_555
H80A C27A 0.980 1_555 1_555
H81A C27A 0.981 1_555 1_555
C28A Si10A 1.880 1_555 1_555
H82A C28A 0.981 1_555 1_555
H83A C28A 0.980 1_555 1_555
H84A C28A 0.980 1_555 1_555
C29A Si10A 1.880 1_555 1_555
H85A C29A 0.980 1_555 1_555
H86A C29A 0.980 1_555 1_555
H87A C29A 0.980 1_555 1_555
C30A Si10A 1.866 1_555 1_555
H88A C30A 0.980 1_555 1_555
H89A C30A 0.980 1_555 1_555
H90A C30A 0.981 1_555 1_555
K1 N1 3.020 1_555 1_555
Ce1A O2A 1.862 1_555 1_555
K1A O2A 2.659 1_555 1_555
K1A N1A 3.020 1_555 1_555
#END

data_CSD_CIF_GATGEN
_audit_creation_date 1989-02-16
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD GATGEN
_chemical_formula_sum 'C36 H20 Fe4 O12 P4'
_chemical_formula_moiety
;
C36 H20 Fe4 O12 P4
;
_journal_coden_Cambridge 4
_journal_volume 110
_journal_year 1988
_journal_page_first 1990
_journal_name_full 'J.Am.Chem.Soc. '
loop_
_publ_author_name
"S.Attali"
"F.Dahan"
"R.Mathieu"
"A.-M.Caminade"
"J.-P.Majoral"
_chemical_name_systematic
;
(μ₄-1,3-Diphenyl-triphosphine-P,P,P',P',P'',P'')-(μ₂-diphenylphosphido-P
,P)-dodecacarbonyl-tetra-iron
;
_cell_volume   8027.491
_exptl_crystal_colour 'yellow'
_exptl_crystal_density_diffrn 1.641
_diffrn_ambient_temperature ?
_diffrn_special_details
;
The study was carried out at room temperature,in the range 283-303K

;
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.024
_refine_ls_wR_factor_gt 0.024
_symmetry_cell_setting orthorhombic
_symmetry_space_group_name_H-M 'P n a 21'
_symmetry_Int_Tables_number 33
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2-x,1/2+y,1/2+z
3 1/2+x,1/2-y,z
4 -x,-y,1/2+z
_cell_length_a 20.781(2)
_cell_length_b 37.222(3)
_cell_length_c 10.378(1)
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 8
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
Fe 1.34
O 0.68
P 1.05
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Fe1 Fe 0.74162(3) 0.91780(2) 0.50000
Fe2 Fe 0.71541(3) 0.97114(2) 0.66709(9)
Fe3 Fe 0.87600(3) 0.85869(2) 0.80693(9)
Fe4 Fe 0.84847(3) 0.90679(2) 0.98404(9)
P1 P 0.77249(6) 0.92145(3) 0.7047(1)
P2 P 0.64686(6) 0.93141(3) 0.5913(1)
P3 P 0.87320(6) 0.91734(3) 0.7830(1)
P4 P 0.77794(6) 0.87937(3) 0.8593(1)
C1 C 0.8212(3) 0.9166(2) 0.4459(6)
O1 O 0.8743(2) 0.9161(1) 0.4109(4)
C2 C 0.7154(3) 0.9368(2) 0.3547(6)
O2 O 0.6986(2) 0.9494(1) 0.2584(5)
C3 C 0.7309(2) 0.8719(1) 0.4834(5)
O3 O 0.7257(2) 0.8409(1) 0.4605(4)
C4 C 0.7827(3) 0.9991(2) 0.6944(6)
O4 O 0.8267(2) 1.0171(1) 0.7134(4)
C5 C 0.6829(3) 0.9801(2) 0.8208(6)
O5 O 0.6649(2) 0.9851(1) 0.9253(5)
C6 C 0.6890(3) 1.0060(2) 0.5641(6)
O6 O 0.6691(2) 1.0284(1) 0.4968(5)
C7 C 0.9608(3) 0.8585(2) 0.8323(6)
O7 O 1.0156(2) 0.8584(1) 0.8490(4)
C8 C 0.8683(3) 0.8201(2) 0.9018(6)
O8 O 0.8597(2) 0.7947(1) 0.9645(5)
C9 C 0.8759(3) 0.8434(2) 0.6467(6)
O9 O 0.8766(2) 0.8340(1) 0.5438(5)
C10 C 0.8175(2) 0.9499(2) 1.0223(5)
O10 O 0.7981(2) 0.9775(1) 1.0467(4)
C11 C 0.9284(3) 0.9133(2) 1.0430(6)
O11 O 0.9800(2) 0.9168(1) 1.0849(4)
C12 C 0.8230(3) 0.8809(2) 1.1143(6)
O12 O 0.8056(2) 0.8637(1) 1.2016(5)
C13 C 0.5960(2) 0.90358(8) 0.6977(3)
C14 C 0.5907(2) 0.86667(8) 0.6769(3)
C15 C 0.5458(2) 0.84662(8) 0.7463(2)
C16 C 0.5062(2) 0.86348(8) 0.8365(3)
C17 C 0.5115(2) 0.90039(8) 0.8570(3)
C18 C 0.5564(2) 0.92044(8) 0.7879(3)
C19 C 0.5812(1) 0.94407(8) 0.4835(3)
C20 C 0.5681(1) 0.92441(8) 0.3722(3)
C21 C 0.5164(1) 0.93405(8) 0.2937(3)
C22 C 0.4779(1) 0.96334(8) 0.3266(3)
C23 C 0.4910(1) 0.98299(8) 0.4380(3)
C24 C 0.5427(1) 0.97336(8) 0.5164(3)
C25 C 0.9359(2) 0.94688(9) 0.7301(3)
C26 C 0.9454(2) 0.97935(9) 0.7944(3)
C27 C 0.9957(2) 1.00197(9) 0.7582(3)
C28 C 1.0367(2) 0.99211(9) 0.6577(3)
C29 C 1.0272(2) 0.95964(9) 0.5934(3)
C30 C 0.9768(2) 0.93702(9) 0.6295(3)
C31 C 0.7091(2) 0.85447(7) 0.9085(3)
C32 C 0.6663(2) 0.86706(7) 1.0016(3)
C33 C 0.6133(2) 0.84629(7) 1.0369(3)
C34 C 0.6031(2) 0.81293(7) 0.9792(3)
C35 C 0.6459(2) 0.80033(7) 0.8861(3)
C36 C 0.6990(2) 0.82110(7) 0.8508(3)
Fe5 Fe 0.83171(3) 0.60937(2) 0.51989(9)
Fe6 Fe 0.78759(3) 0.66049(2) 0.67493(9)
Fe7 Fe 0.85869(3) 0.70010(2) 0.18102(9)
Fe8 Fe 0.81781(3) 0.74872(2) 0.34400(9)
P5 P 0.81520(5) 0.66558(3) 0.4749(1)
P6 P 0.73150(5) 0.61473(3) 0.6002(1)
P7 P 0.88674(6) 0.70622(3) 0.3892(1)
P8 P 0.77315(6) 0.69651(3) 0.3091(1)
C37 C 0.9151(3) 0.6186(2) 0.5021(6)
O13 O 0.9691(2) 0.6235(1) 0.4913(5)
C38 C 0.8513(3) 0.5718(2) 0.6230(6)
O14 O 0.8630(2) 0.5485(1) 0.6878(5)
C39 C 0.8165(3) 0.5831(2) 0.3779(6)
O15 O 0.8059(2) 0.5673(1) 0.2901(4)
C40 C 0.8510(3) 0.6894(2) 0.7298(6)
O16 O 0.8914(2) 0.7083(1) 0.7583(4)
C41 C 0.7223(3) 0.6885(2) 0.6992(6)
O17 O 0.6784(2) 0.7065(1) 0.7169(4)
C42 C 0.7939(3) 0.6394(2) 0.8237(7)
O18 O 0.7987(2) 0.6260(1) 0.9211(5)
C43 C 0.9301(3) 0.7200(2) 0.1237(6)
O19 O 0.9767(2) 0.7333(1) 0.0857(4)
C44 C 0.8087(3) 0.7150(2) 0.0537(6)
O20 O 0.7763(2) 0.7217(1) -0.0314(4)
C45 C 0.8776(3) 0.6561(2) 0.1475(6)
O21 O 0.8900(2) 0.6265(1) 0.1282(4)
C46 C 0.7959(3) 0.7573(2) 0.5059(7)
O22 O 0.7816(2) 0.7629(1) 0.6116(5)
C47 C 0.8818(3) 0.7791(2) 0.3184(6)
O23 O 0.9238(2) 0.7983(1) 0.3008(5)
C48 C 0.7616(3) 0.7738(2) 0.2500(6)
O24 O 0.7268(2) 0.7904(1) 0.1894(5)
C49 C 0.6601(2) 0.62132(8) 0.4999(3)
C50 C 0.6122(2) 0.64570(8) 0.5346(3)
C51 C 0.5579(2) 0.64979(8) 0.4570(3)
C52 C 0.5515(2) 0.62949(8) 0.3447(3)
C53 C 0.5995(2) 0.60511(8) 0.3100(3)
C54 C 0.6538(2) 0.60102(8) 0.3877(3)
C55 C 0.6953(2) 0.58252(6) 0.7142(3)
C56 C 0.7114(2) 0.54614(6) 0.7146(3)
C57 C 0.6854(2) 0.52333(6) 0.8077(3)
C58 C 0.6432(2) 0.53691(6) 0.9003(3)
C59 C 0.6271(2) 0.57330(6) 0.8998(3)
C60 C 0.6532(2) 0.59610(6) 0.8068(3)
C61 C 0.9671(1) 0.71331(7) 0.4450(4)
C62 C 1.0081(1) 0.68364(7) 0.4500(4)
C63 C 1.0698(1) 0.68718(7) 0.5015(4)
C64 C 1.0905(1) 0.72039(7) 0.5479(4)
C65 C 1.0496(1) 0.75006(7) 0.5428(4)
C66 C 0.9879(1) 0.74652(7) 0.4913(4)
C67 C 0.6917(1) 0.69184(9) 0.2533(2)
C68 C 0.6404(1) 0.69396(9) 0.3397(2)
C69 C 0.5774(1) 0.68979(9) 0.2956(2)
C70 C 0.5658(1) 0.68351(9) 0.1651(2)
C71 C 0.6171(1) 0.68139(9) 0.0788(2)
C72 C 0.6800(1) 0.68556(9) 0.1229(2)
H1 H 0.61800 0.85500 0.61400
H2 H 0.54200 0.82100 0.73200
H3 H 0.47500 0.85000 0.88500
H4 H 0.48400 0.91200 0.92000
H5 H 0.56000 0.94600 0.80200
H6 H 0.59500 0.90400 0.34900
H7 H 0.50700 0.92000 0.21600
H8 H 0.44200 0.97000 0.27200
H9 H 0.46400 1.00300 0.46100
H10 H 0.55200 0.98700 0.59400
H11 H 0.91700 0.98600 0.86400
H12 H 1.00200 1.02500 0.80300
H13 H 1.07200 1.00800 0.63300
H14 H 1.05600 0.95300 0.52300
H15 H 0.97000 0.91400 0.58500
H16 H 0.67300 0.89000 1.04200
H17 H 0.58300 0.85500 1.10200
H18 H 0.56600 0.79800 1.00400
H19 H 0.63900 0.77700 0.84600
H20 H 0.72900 0.81200 0.78600
H21 H 0.61700 0.66000 0.61300
H22 H 0.52500 0.66700 0.48100
H23 H 0.51400 0.63200 0.29100
H24 H 0.59500 0.59100 0.23200
H25 H 0.68700 0.58400 0.36400
H26 H 0.74100 0.53700 0.65000
H27 H 0.69700 0.49800 0.80800
H28 H 0.62500 0.52100 0.96500
H29 H 0.59800 0.58300 0.96400
H30 H 0.64200 0.62100 0.80600
H31 H 0.99400 0.66100 0.41800
H32 H 1.09800 0.66700 0.50500
H33 H 1.13300 0.72300 0.58400
H34 H 1.06400 0.77300 0.57500
H35 H 0.95900 0.76700 0.48800
H36 H 0.64800 0.69800 0.43000
H37 H 0.54200 0.69100 0.35600
H38 H 0.52200 0.68100 0.13400
H39 H 0.60900 0.67700 -0.01200
H40 H 0.71600 0.68400 0.06300
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Fe1 Fe2 2.692 1_555 1_555
Fe2 P1 2.232 1_555 1_555
Fe3 Fe4 2.629 1_555 1_555
Fe4 P3 2.184 1_555 1_555
P1 Fe1 2.223 1_555 1_555
P2 Fe1 2.243 1_555 1_555
P3 Fe3 2.198 1_555 1_555
P4 Fe3 2.245 1_555 1_555
C1 Fe1 1.747 1_555 1_555
O1 C1 1.162 1_555 1_555
C2 Fe1 1.752 1_555 1_555
O2 C2 1.158 1_555 1_555
C3 Fe1 1.732 1_555 1_555
O3 C3 1.183 1_555 1_555
C4 Fe2 1.766 1_555 1_555
O4 C4 1.151 1_555 1_555
C5 Fe2 1.764 1_555 1_555
O5 C5 1.162 1_555 1_555
C6 Fe2 1.768 1_555 1_555
O6 C6 1.164 1_555 1_555
C7 Fe3 1.782 1_555 1_555
O7 C7 1.152 1_555 1_555
C8 Fe3 1.749 1_555 1_555
O8 C8 1.162 1_555 1_555
C9 Fe3 1.758 1_555 1_555
O9 C9 1.124 1_555 1_555
C10 Fe4 1.774 1_555 1_555
O10 C10 1.132 1_555 1_555
C11 Fe4 1.787 1_555 1_555
O11 C11 1.164 1_555 1_555
C12 Fe4 1.742 1_555 1_555
O12 C12 1.167 1_555 1_555
C13 P2 1.846 1_555 1_555
C14 C13 1.395 1_555 1_555
C15 C14 1.395 1_555 1_555
C16 C15 1.395 1_555 1_555
C17 C16 1.395 1_555 1_555
C18 C13 1.395 1_555 1_555
C19 P2 1.826 1_555 1_555
C20 C19 1.394 1_555 1_555
C21 C20 1.395 1_555 1_555
C22 C21 1.395 1_555 1_555
C23 C22 1.395 1_555 1_555
C24 C19 1.395 1_555 1_555
C25 P3 1.791 1_555 1_555
C26 C25 1.395 1_555 1_555
C27 C26 1.394 1_555 1_555
C28 C27 1.396 1_555 1_555
C29 C28 1.395 1_555 1_555
C30 C25 1.395 1_555 1_555
C31 P4 1.779 1_555 1_555
C32 C31 1.394 1_555 1_555
C33 C32 1.395 1_555 1_555
C34 C33 1.395 1_555 1_555
C35 C34 1.394 1_555 1_555
C36 C31 1.395 1_555 1_555
Fe5 Fe6 2.655 1_555 1_555
Fe6 P5 2.162 1_555 1_555
Fe7 Fe8 2.619 1_555 1_555
Fe8 P7 2.185 1_555 1_555
P5 Fe5 2.171 1_555 1_555
P6 Fe5 2.252 1_555 1_555
P7 Fe7 2.249 1_555 1_555
P8 Fe7 2.224 1_555 1_555
C37 Fe5 1.776 1_555 1_555
O13 C37 1.142 1_555 1_555
C38 Fe5 1.807 1_555 1_555
O14 C38 1.124 1_555 1_555
C39 Fe5 1.797 1_555 1_555
O15 C39 1.107 1_555 1_555
C40 Fe6 1.794 1_555 1_555
O16 C40 1.135 1_555 1_555
C41 Fe6 1.730 1_555 1_555
O17 C41 1.147 1_555 1_555
C42 Fe6 1.737 1_555 1_555
O18 C42 1.132 1_555 1_555
C43 Fe7 1.762 1_555 1_555
O19 C43 1.157 1_555 1_555
C44 Fe7 1.770 1_555 1_555
O20 C44 1.138 1_555 1_555
C45 Fe7 1.720 1_555 1_555
O21 C45 1.149 1_555 1_555
C46 Fe8 1.770 1_555 1_555
O22 C46 1.155 1_555 1_555
C47 Fe8 1.766 1_555 1_555
O23 C47 1.143 1_555 1_555
C48 Fe8 1.785 1_555 1_555
O24 C48 1.140 1_555 1_555
C49 P6 1.829 1_555 1_555
C50 C49 1.394 1_555 1_555
C51 C50 1.395 1_555 1_555
C52 C51 1.395 1_555 1_555
C53 C52 1.396 1_555 1_555
C54 C49 1.394 1_555 1_555
C55 P6 1.845 1_555 1_555
C56 C55 1.395 1_555 1_555
C57 C56 1.395 1_555 1_555
C58 C57 1.396 1_555 1_555
C59 C58 1.395 1_555 1_555
C60 C55 1.394 1_555 1_555
C61 P7 1.787 1_555 1_555
C62 C61 1.396 1_555 1_555
C63 C62 1.395 1_555 1_555
C64 C63 1.395 1_555 1_555
C65 C64 1.395 1_555 1_555
C66 C61 1.395 1_555 1_555
C67 P8 1.797 1_555 1_555
C68 C67 1.395 1_555 1_555
C69 C68 1.396 1_555 1_555
C70 C69 1.395 1_555 1_555
C71 C70 1.395 1_555 1_555
C72 C67 1.395 1_555 1_555
H1 C14 0.968 1_555 1_555
H2 C15 0.968 1_555 1_555
H3 C16 0.962 1_555 1_555
H4 C17 0.970 1_555 1_555
H5 C18 0.965 1_555 1_555
H6 C20 0.973 1_555 1_555
H7 C21 0.981 1_555 1_555
H8 C22 0.969 1_555 1_555
H9 C23 0.963 1_555 1_555
H10 C24 0.971 1_555 1_555
H11 C26 0.965 1_555 1_555
H12 C27 0.984 1_555 1_555
H13 C28 0.977 1_555 1_555
H14 C29 0.976 1_555 1_555
H15 C30 0.984 1_555 1_555
H16 C32 0.961 1_555 1_555
H17 C33 0.979 1_555 1_555
H18 C34 0.985 1_555 1_555
H19 C35 0.974 1_555 1_555
H20 C36 0.978 1_555 1_555
H21 C50 0.977 1_555 1_555
H22 C51 0.969 1_555 1_555
H23 C52 0.963 1_555 1_555
H24 C53 0.969 1_555 1_555
H25 C54 0.968 1_555 1_555
H26 C56 0.971 1_555 1_555
H27 C57 0.973 1_555 1_555
H28 C58 0.972 1_555 1_555
H29 C59 0.970 1_555 1_555
H30 C60 0.956 1_555 1_555
H31 C62 0.952 1_555 1_555
H32 C63 0.953 1_555 1_555
H33 C64 0.964 1_555 1_555
H34 C65 0.965 1_555 1_555
H35 C66 0.971 1_555 1_555
H36 C68 0.962 1_555 1_555
H37 C69 0.968 1_555 1_555
H38 C70 0.970 1_555 1_555
H39 C71 0.971 1_555 1_555
H40 C72 0.974 1_555 1_555
Fe2 P2 2.199 1_555 1_555
Fe4 P4 2.206 1_555 1_555
P1 P3 2.250 1_555 1_555
P1 P4 2.245 1_555 1_555
C17 C18 1.393 1_555 1_555
C23 C24 1.395 1_555 1_555
C29 C30 1.395 1_555 1_555
C35 C36 1.396 1_555 1_555
Fe6 P6 2.205 1_555 1_555
Fe8 P8 2.184 1_555 1_555
P5 P7 2.300 1_555 1_555
P5 P8 2.247 1_555 1_555
C53 C54 1.395 1_555 1_555
C59 C60 1.395 1_555 1_555
C65 C66 1.395 1_555 1_555
C71 C72 1.394 1_555 1_555
#END

data_CSD_CIF_GIQDOZ
_audit_creation_date 1999-04-26
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD GIQDOZ
_chemical_formula_sum 'C51 H58 B1 Nd1'
_chemical_formula_moiety
;
C44 H50 B1 Nd1,C7 H8
;
_journal_coden_Cambridge 4
_journal_volume 120
_journal_year 1998
_journal_page_first 6745
_journal_name_full 'J.Am.Chem.Soc. '
loop_
_publ_author_name
"W.J.Evans"
"C.A.Seibel"
"J.W.Ziller"
_chemical_name_systematic
;
bis(η⁵-Pentamethyl-cyclopentadienyl)-(η²,η²-tetraphenylborate)-neodym
ium toluene solvate
;
_cell_volume   4138.678
_exptl_crystal_colour 'pale green'
_exptl_crystal_density_diffrn 1.326
_exptl_special_details
;
isostructural with the samarium analogue

;
_exptl_crystal_description 'plate'
_diffrn_ambient_temperature 158
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.046
_refine_ls_wR_factor_gt 0.046
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 21'
_symmetry_Int_Tables_number 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,1/2+y,-z
_cell_length_a 11.200(3)
_cell_length_b 28.144(7)
_cell_length_c 13.277(3)
_cell_angle_alpha 90
_cell_angle_beta 98.54(2)
_cell_angle_gamma 90
_cell_formula_units_Z 4
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.04
B 0.83
Nd 2.15
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Nd1 Nd 0.2484(15) 0.0212(1) 0.4865(7)
B1 B 0.2774(20) -0.1369(13) 0.4791(20)
C1 C 0.0015(16) 0.0251(13) 0.5077(15)
C2 C 0.0552(23) 0.0126(11) 0.5993(20)
C3 C 0.1182(28) 0.0552(11) 0.6284(23)
C4 C 0.1000(26) 0.0901(10) 0.5565(25)
C5 C 0.027(2) 0.0692(9) 0.4754(17)
C6 C -0.0926(22) -0.010(1) 0.4430(19)
C7 C 0.0393(25) -0.0306(12) 0.6651(22)
C8 C 0.1863(28) 0.0629(12) 0.7408(30)
C9 C 0.1246(22) 0.14111(9) 0.5753(20)
C10 C -0.0276(25) 0.0929(11) 0.3754(22)
C11 C 0.4335(25) 0.0289(13) 0.3809(21)
C12 C 0.4833(20) 0.0454(13) 0.4845(19)
C13 C 0.4248(22) 0.0878(9) 0.5055(22)
C14 C 0.3490(25) 0.0996(10) 0.4171(21)
C15 C 0.3521(25) 0.0622(10) 0.3406(26)
C16 C 0.4838(25) -0.0104(12) 0.3274(23)
C17 C 0.5924(19) 0.0236(15) 0.5524(18)
C18 C 0.4563(24) 0.1182(10) 0.5968(20)
C19 C 0.2862(28) 0.1479(11) 0.3879(23)
C20 C 0.292(3) 0.0675(13) 0.2359(26)
C21 C 0.2417(25) -0.102(1) 0.3801(23)
C22 C 0.1639(23) -0.0646(10) 0.3844(24)
C23 C 0.1208(28) -0.0378(12) 0.2913(35)
C24 C 0.1593(32) -0.0479(13) 0.2046(30)
C25 C 0.2376(23) -0.0842(10) 0.2019(22)
C26 C 0.2761(23) -0.1119(11) 0.2863(21)
C27 C 0.3043(21) -0.1032(9) 0.5818(19)
C28 C 0.3629(23) -0.0598(10) 0.5836(24)
C29 C 0.3925(25) -0.0333(11) 0.6712(27)
C30 C 0.3683(27) -0.0482(11) 0.7663(33)
C31 C 0.3163(23) -0.0944(10) 0.7688(21)
C32 C 0.2863(21) -0.1205(10) 0.6790(19)
C33 C 0.1556(20) -0.1699(9) 0.4776(18)
C34 C 0.0616(30) -0.1591(11) 0.5251(22)
C35 C -0.0446(22) -0.1857(9) 0.5176(20)
C36 C -0.0520(27) -0.2292(10) 0.4574(21)
C37 C 0.0421(25) -0.2383(12) 0.4086(23)
C38 C 0.1445(21) -0.2088(11) 0.4151(19)
C39 C 0.3987(30) -0.1686(11) 0.4787(22)
C40 C 0.5018(21) -0.1560(9) 0.4427(18)
C41 C 0.6066(21) -0.1810(9) 0.4448(17)
C42 C 0.6099(26) -0.2253(11) 0.4973(23)
C43 C 0.511(3) -0.2409(13) 0.5395(24)
C44 C 0.4109(23) -0.2136(11) 0.5328(20)
Nd2 Nd 0.7743(1) -0.2040(1) 0.9821(1)
B2 B 0.7348(25) -0.0444(9) 0.9841(22)
C45 C 1.0169(19) -0.1986(10) 0.9637(17)
C46 C 0.9523(22) -0.1907(13) 0.8639(20)
C47 C 0.8910(16) -0.2327(7) 0.8307(15)
C48 C 0.9163(18) -0.2669(8) 0.9043(17)
C49 C 0.9971(24) -0.2466(12) 0.9885(22)
C50 C 1.1092(22) -0.1651(9) 1.0178(19)
C51 C 0.9684(20) -0.1471(9) 0.8035(18)
C52 C 0.8195(22) -0.2397(10) 0.7238(20)
C53 C 0.8952(22) -0.3191(10) 0.8866(20)
C54 C 1.0527(29) -0.2719(12) 1.0880(24)
C55 C 0.5910(22) -0.2685(10) 0.9643(19)
C56 C 0.6773(22) -0.2823(10) 1.0597(20)
C57 C 0.6726(17) -0.2485(8) 1.1327(16)
C58 C 0.5815(18) -0.2141(9) 1.0849(17)
C59 C 0.5348(22) -0.2292(12) 0.9890(19)
C60 C 0.5599(21) -0.2958(10) 0.8685(19)
C61 C 0.7294(22) -0.3301(10) 1.0757(20)
C62 C 0.7327(26) -0.2527(12) 1.2392(23)
C63 C 0.5352(21) -0.1714(13) 1.146(2)
C64 C 0.4269(25) -0.2050(15) 0.9264(22)
C65 C 0.7709(25) -0.077(1) 1.0899(24)
C66 C 0.8499(20) -0.1141(9) 1.0869(24)
C67 C 0.9000(29) -0.1447(12) 1.1687(28)
C68 C 0.8636(33) -0.1352(13) 1.2606(40)
C69 C 0.7854(36) -0.0905(14) 1.2833(31)
C70 C 0.7335(34) -0.0710(13) 1.1850(26)
C71 C 0.7077(27) -0.0788(11) 0.8829(27)
C72 C 0.6451(23) -0.1218(11) 0.8801(27)
C73 C 0.6168(26) -0.1485(10) 0.8018(28)
C74 C 0.6428(27) -0.1316(11) 0.7079(29)
C75 C 0.6908(45) -0.0952(20) 0.7136(41)
C76 C 0.7255(22) -0.0630(9) 0.7876(20)
C77 C 0.8512(24) -0.0108(9) 0.9948(19)
C78 C 0.8655(30) 0.0295(15) 1.0608(21)
C79 C 0.9674(30) 0.0589(11) 1.0786(23)
C80 C 1.0520(34) 0.0519(13) 1.0184(30)
C81 C 1.0486(19) 0.0131(9) 0.9548(17)
C82 C 0.9462(23) -0.0169(10) 0.9416(20)
C83 C 0.6048(27) -0.0121(9) 0.9852(21)
C84 C 0.5960(27) 0.0291(13) 0.9404(20)
C85 C 0.4859(31) 0.0554(11) 0.9332(27)
C86 C 0.3947(24) 0.0397(9) 0.9767(20)
C87 C 0.4000(27) -0.0032(11) 1.0250(22)
C88 C 0.5103(23) -0.0294(11) 1.0346(20)
C89 C -0.2007(32) 0.1744(14) 0.2435(35)
C90 C -0.2414(36) 0.1432(21) 0.1788(34)
C91 C -0.3131(30) 0.1039(11) 0.1993(25)
C92 C -0.3553(23) 0.1053(12) 0.2925(24)
C93 C -0.3108(26) 0.1390(11) 0.3654(25)
C94 C -0.2354(33) 0.1774(14) 0.3396(28)
C95 C -0.1226(45) 0.2128(22) 0.2142(41)
C96 C -0.2700(26) 0.1908(12) 0.7281(25)
C97 C -0.2735(26) 0.1676(13) 0.8238(25)
C98 C -0.2113(36) 0.1271(16) 0.8469(33)
C99 C -0.1378(30) 0.1052(11) 0.7727(28)
C100 C -0.1339(30) 0.1279(13) 0.6836(27)
C101 C -0.2027(33) 0.1724(14) 0.6611(28)
C102 C -0.3322(32) 0.2352(13) 0.7150(29)
H1 H -0.1231(22) 0.0047(10) 0.3773(19)
H2 H -0.1601(22) -0.0161(10) 0.4804(19)
H3 H -0.0524(22) -0.040(1) 0.4316(19)
H4 H 0.0941(25) -0.0282(12) 0.7297(22)
H5 H 0.0579(25) -0.0595(12) 0.6293(22)
H6 H -0.0443(25) -0.0321(12) 0.6786(22)
H7 H 0.1885(28) 0.0329(12) 0.7784(30)
H8 H 0.1434(28) 0.0869(12) 0.7753(30)
H9 H 0.2689(28) 0.0737(12) 0.7382(30)
H10 H 0.1039(22) 0.1588(9) 0.5115(20)
H11 H 0.2104(22) 0.1456(9) 0.6012(20)
H12 H 0.0759(22) 0.1528(9) 0.6255(20)
H13 H 0.0066(25) 0.1248(11) 0.3718(22)
H14 H -0.1153(25) 0.0953(11) 0.3724(22)
H15 H -0.0089(25) 0.0739(11) 0.3179(22)
H16 H 0.5407(25) -0.0285(12) 0.3760(23)
H17 H 0.5259(25) 0.0025(12) 0.2738(23)
H18 H 0.4181(25) -0.0312(12) 0.2970(23)
H19 H 0.6162(19) -0.0058(15) 0.5214(18)
H20 H 0.5708(19) 0.0167(15) 0.6197(18)
H21 H 0.6599(19) 0.0462(15) 0.5595(18)
H22 H 0.5117(24) 0.1009(10) 0.6482(20)
H23 H 0.3827(24) 0.1263(10) 0.6247(20)
H24 H 0.4954(24) 0.1473(10) 0.5778(20)
H25 H 0.2386(28) 0.1455(11) 0.3199(23)
H26 H 0.3475(28) 0.1728(11) 0.3877(23)
H27 H 0.2329(28) 0.1560(11) 0.4376(23)
H28 H 0.2379(30) 0.0950(13) 0.2313(26)
H29 H 0.2452(30) 0.0388(13) 0.2153(26)
H30 H 0.3527(30) 0.0723(13) 0.1907(26)
H31 H 0.1383(23) -0.0561(10) 0.4470(24)
H32 H 0.0643(28) -0.0128(12) 0.2935(35)
H33 H 0.1324(32) -0.0299(13) 0.145(3)
H34 H 0.2672(23) -0.0909(10) 0.1399(22)
H35 H 0.3274(23) -0.1382(11) 0.2799(21)
H36 H 0.3837(23) -0.0478(10) 0.5217(24)
H37 H 0.4311(25) -0.0035(11) 0.6665(27)
H38 H 0.3854(27) -0.0289(11) 0.8255(33)
H39 H 0.3019(23) -0.1074(10) 0.8318(21)
H40 H 0.2523(21) -0.1512(10) 0.6832(19)
H41 H 0.0675(30) -0.1314(11) 0.5667(22)
H42 H -0.1099(22) -0.1758(9) 0.5507(20)
H43 H -0.1196(27) -0.2499(10) 0.4529(21)
H44 H 0.0395(25) -0.2660(12) 0.3676(23)
H45 H 0.2065(21) -0.2161(11) 0.3759(19)
H46 H 0.5008(21) -0.1256(9) 0.4118(18)
H47 H 0.6723(21) -0.1697(9) 0.4137(17)
H48 H 0.6807(26) -0.2443(11) 0.5033(23)
H49 H 0.5135(30) -0.2708(13) 0.5732(24)
H50 H 0.3456(23) -0.2243(11) 0.565(2)
H51 H 1.1025(22) -0.1342(9) 0.9833(19)
H52 H 1.1902(22) -0.1781(9) 1.0170(19)
H53 H 1.0952(22) -0.1611(9) 1.0884(19)
H54 H 1.0154(20) -0.1236(9) 0.8473(18)
H55 H 0.8891(20) -0.1338(9) 0.7769(18)
H56 H 1.0112(20) -0.1552(9) 0.7466(18)
H57 H 0.8148(22) -0.2094(10) 0.6869(20)
H58 H 0.7378(22) -0.2507(10) 0.7296(20)
H59 H 0.8602(22) -0.2633(10) 0.6867(20)
H60 H 0.9201(22) -0.3364(10) 0.9503(20)
H61 H 0.9425(22) -0.3302(10) 0.8347(20)
H62 H 0.8092(22) -0.3248(10) 0.8631(20)
H63 H 1.0245(29) -0.3049(12) 1.0868(24)
H64 H 1.0278(29) -0.2554(12) 1.1465(24)
H65 H 1.1409(29) -0.2714(12) 1.0938(24)
H66 H 0.6143(21) -0.3231(10) 0.8690(19)
H67 H 0.5684(21) -0.2753(10) 0.8104(19)
H68 H 0.4763(21) -0.307(1) 0.8629(19)
H69 H 0.7209(22) -0.347(1) 1.0106(20)
H70 H 0.6870(22) -0.3476(10) 1.1235(20)
H71 H 0.8152(22) -0.3275(10) 1.1038(20)
H72 H 0.7164(26) -0.2241(12) 1.2771(23)
H73 H 0.8199(26) -0.2561(12) 1.2403(23)
H74 H 0.7015(26) -0.2806(12) 1.2708(23)
H75 H 0.5855(21) -0.1688(13) 1.2128(20)
H76 H 0.4512(21) -0.1771(13) 1.1552(20)
H77 H 0.5401(21) -0.1418(13) 1.108(2)
H78 H 0.4045(25) -0.1769(15) 0.9630(22)
H79 H 0.3586(25) -0.2271(15) 0.9155(22)
H80 H 0.4483(25) -0.1953(15) 0.8604(22)
H81 H 0.8742(20) -0.1204(9) 1.0226(24)
H82 H 0.9546(29) -0.1696(12) 1.1598(28)
H83 H 0.8867(33) -0.1570(13) 1.3147(40)
H84 H 0.7746(36) -0.0787(14) 1.3484(31)
H85 H 0.6644(34) -0.0515(13) 1.1855(26)
H86 H 0.6212(23) -0.1323(11) 0.9421(27)
H87 H 0.5796(26) -0.1785(10) 0.8072(28)
H88 H 0.6228(27) -0.1485(11) 0.6457(29)
H89 H 0.7113(45) -0.0854(20) 0.6498(41)
H90 H 0.7584(22) -0.0328(9) 0.7756(20)
H91 H 0.7999(30) 0.0371(15) 1.0957(21)
H92 H 0.976(3) 0.0825(11) 1.1304(23)
H93 H 1.1158(34) 0.0743(13) 1.0197(30)
H94 H 1.1149(19) 0.0066(9) 0.9199(17)
H95 H 0.9431(23) -0.0423(10) 0.8942(20)
H96 H 0.6627(27) 0.0418(13) 0.9126(20)
H97 H 0.4780(31) 0.0845(11) 0.8966(27)
H98 H 0.3241(24) 0.0586(9) 0.9743(20)
H99 H 0.3320(27) -0.0154(11) 1.0516(22)
H100 H 0.5200(23) -0.0578(11) 1.0736(20)
H101 H -0.2225(36) 0.1463(21) 0.1117(34)
H102 H -0.3311(30) 0.0784(11) 0.1526(25)
H103 H -0.4146(23) 0.0831(12) 0.3066(24)
H104 H -0.3304(26) 0.1368(11) 0.4325(25)
H105 H -0.2112(33) 0.2028(14) 0.3850(28)
H106 H -0.0995(45) 0.2340(22) 0.2725(41)
H107 H -0.1667(45) 0.2310(22) 0.1576(41)
H108 H -0.0499(45) 0.1990(22) 0.1931(41)
H109 H -0.3201(26) 0.1808(13) 0.8711(25)
H110 H -0.2137(36) 0.1121(16) 0.9107(33)
H111 H -0.0955(30) 0.0762(11) 0.7882(28)
H112 H -0.0872(30) 0.1153(13) 0.6357(27)
H113 H -0.1996(33) 0.1883(14) 0.5985(28)
H114 H -0.3752(32) 0.2408(13) 0.7730(29)
H115 H -0.3902(32) 0.2343(13) 0.6520(29)
H116 H -0.2739(32) 0.2608(13) 0.7109(29)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Nd1 C1 2.823 1_555 1_555
B1 C21 1.642 1_555 1_555
C1 C2 1.322 1_555 1_555
C2 Nd1 2.819 1_555 1_555
C3 Nd1 2.722 1_555 1_555
C4 Nd1 2.801 1_555 1_555
C5 Nd1 2.808 1_555 1_555
C6 C1 1.599 1_555 1_555
C7 C2 1.523 1_555 1_555
C8 C3 1.587 1_555 1_555
C9 C4 1.476 1_555 1_555
C10 C5 1.530 1_555 1_555
C11 Nd1 2.678 1_555 1_555
C12 Nd1 2.722 1_555 1_555
C13 Nd1 2.708 1_555 1_555
C14 Nd1 2.701 1_555 1_555
C15 Nd1 2.665 1_555 1_555
C16 C11 1.471 1_555 1_555
C17 C12 1.535 1_555 1_555
C18 C13 1.483 1_555 1_555
C19 C14 1.553 1_555 1_555
C20 C15 1.459 1_555 1_555
C21 C22 1.373 1_555 1_555
C22 Nd1 2.861 1_555 1_555
C23 Nd1 3.227 1_555 1_555
C24 C23 1.319 1_555 1_555
C25 C24 1.350 1_555 1_555
C26 C21 1.385 1_555 1_555
C27 B1 1.652 1_555 1_555
C28 Nd1 2.831 1_555 1_555
C29 Nd1 3.130 1_555 1_555
C30 C29 1.395 1_555 1_555
C31 C30 1.427 1_555 1_555
C32 C27 1.421 1_555 1_555
C33 B1 1.648 1_555 1_555
C34 C33 1.340 1_555 1_555
C35 C34 1.396 1_555 1_555
C36 C35 1.458 1_555 1_555
C37 C36 1.341 1_555 1_555
C38 C33 1.368 1_555 1_555
C39 B1 1.626 1_555 1_555
C40 C39 1.361 1_555 1_555
C41 C40 1.365 1_555 1_555
C42 C41 1.426 1_555 1_555
C43 C42 1.385 1_555 1_555
C44 C39 1.452 1_555 1_555
Nd2 C45 2.768 1_555 1_555
B2 C65 1.676 1_555 1_555
C45 C46 1.430 1_555 1_555
C46 Nd2 2.740 1_555 1_555
C47 Nd2 2.680 1_555 1_555
C48 Nd2 2.687 1_555 1_555
C49 Nd2 2.758 1_555 1_555
C50 C45 1.501 1_555 1_555
C51 C46 1.491 1_555 1_555
C52 C47 1.535 1_555 1_555
C53 C48 1.501 1_555 1_555
C54 C49 1.548 1_555 1_555
C55 Nd2 2.724 1_555 1_555
C56 Nd2 2.726 1_555 1_555
C57 Nd2 2.746 1_555 1_555
C58 Nd2 2.735 1_555 1_555
C59 Nd2 2.789 1_555 1_555
C60 C55 1.483 1_555 1_555
C61 C56 1.469 1_555 1_555
C62 C57 1.478 1_555 1_555
C63 C58 1.580 1_555 1_555
C64 C59 1.522 1_555 1_555
C65 C66 1.373 1_555 1_555
C66 Nd2 2.950 1_555 1_555
C67 Nd2 3.142 1_555 1_555
C68 C67 1.369 1_555 1_555
C69 C68 1.587 1_555 1_555
C70 C65 1.398 1_555 1_555
C71 B2 1.647 1_555 1_555
C72 Nd2 2.949 1_555 1_555
C73 Nd2 3.167 1_555 1_555
C74 C73 1.405 1_555 1_555
C75 C74 1.154 1_555 1_555
C76 C71 1.383 1_555 1_555
C77 B2 1.600 1_555 1_555
C78 C77 1.428 1_555 1_555
C79 C78 1.401 1_555 1_555
C80 C79 1.342 1_555 1_555
C81 C80 1.377 1_555 1_555
C82 C77 1.372 1_555 1_555
C83 B2 1.718 1_555 1_555
C84 C83 1.300 1_555 1_555
C85 C84 1.429 1_555 1_555
C86 C85 1.322 1_555 1_555
C87 C86 1.364 1_555 1_555
C88 C83 1.412 1_555 1_555
C89 C90 1.265 1_555 1_555
C90 C91 1.417 1_555 1_555
C91 C92 1.389 1_555 1_555
C92 C93 1.393 1_555 1_555
C93 C94 1.444 1_555 1_555
C94 C89 1.390 1_555 1_555
C95 C89 1.478 1_555 1_555
C96 C97 1.434 1_555 1_555
C97 C98 1.347 1_555 1_555
C98 C99 1.506 1_555 1_555
C99 C100 1.351 1_555 1_555
C100 C101 1.478 1_555 1_555
C101 C96 1.352 1_555 1_555
C102 C96 1.429 1_555 1_555
H1 C6 0.980 1_555 1_555
H2 C6 0.979 1_555 1_555
H3 C6 0.979 1_555 1_555
H4 C7 0.980 1_555 1_555
H5 C7 0.980 1_555 1_555
H6 C7 0.980 1_555 1_555
H7 C8 0.979 1_555 1_555
H8 C8 0.981 1_555 1_555
H9 C8 0.979 1_555 1_555
H10 C9 0.980 1_555 1_555
H11 C9 0.980 1_555 1_555
H12 C9 0.979 1_555 1_555
H13 C10 0.980 1_555 1_555
H14 C10 0.979 1_555 1_555
H15 C10 0.980 1_555 1_555
H16 C16 0.980 1_555 1_555
H17 C16 0.980 1_555 1_555
H18 C16 0.979 1_555 1_555
H19 C17 0.979 1_555 1_555
H20 C17 0.979 1_555 1_555
H21 C17 0.982 1_555 1_555
H22 C18 0.981 1_555 1_555
H23 C18 0.979 1_555 1_555
H24 C18 0.979 1_555 1_555
H25 C19 0.980 1_555 1_555
H26 C19 0.981 1_555 1_555
H27 C19 0.980 1_555 1_555
H28 C20 0.979 1_555 1_555
H29 C20 0.979 1_555 1_555
H30 C20 0.981 1_555 1_555
H31 C22 0.949 1_555 1_555
H32 C23 0.950 1_555 1_555
H33 C24 0.950 1_555 1_555
H34 C25 0.951 1_555 1_555
H35 C26 0.949 1_555 1_555
H36 C28 0.949 1_555 1_555
H37 C29 0.950 1_555 1_555
H38 C30 0.951 1_555 1_555
H39 C31 0.948 1_555 1_555
H40 C32 0.949 1_555 1_555
H41 C34 0.952 1_555 1_555
H42 C35 0.949 1_555 1_555
H43 C36 0.950 1_555 1_555
H44 C37 0.949 1_555 1_555
H45 C38 0.950 1_555 1_555
H46 C40 0.948 1_555 1_555
H47 C41 0.950 1_555 1_555
H48 C42 0.950 1_555 1_555
H49 C43 0.952 1_555 1_555
H50 C44 0.949 1_555 1_555
H51 C50 0.981 1_555 1_555
H52 C50 0.980 1_555 1_555
H53 C50 0.980 1_555 1_555
H54 C51 0.981 1_555 1_555
H55 C51 0.980 1_555 1_555
H56 C51 0.980 1_555 1_555
H57 C52 0.981 1_555 1_555
H58 C52 0.980 1_555 1_555
H59 C52 0.979 1_555 1_555
H60 C53 0.980 1_555 1_555
H61 C53 0.981 1_555 1_555
H62 C53 0.981 1_555 1_555
H63 C54 0.980 1_555 1_555
H64 C54 0.980 1_555 1_555
H65 C54 0.979 1_555 1_555
H66 C60 0.980 1_555 1_555
H67 C60 0.979 1_555 1_555
H68 C60 0.980 1_555 1_555
H69 C61 0.979 1_555 1_555
H70 C61 0.980 1_555 1_555
H71 C61 0.981 1_555 1_555
H72 C62 0.981 1_555 1_555
H73 C62 0.979 1_555 1_555
H74 C62 0.979 1_555 1_555
H75 C63 0.980 1_555 1_555
H76 C63 0.980 1_555 1_555
H77 C63 0.980 1_555 1_555
H78 C64 0.980 1_555 1_555
H79 C64 0.980 1_555 1_555
H80 C64 0.981 1_555 1_555
H81 C66 0.950 1_555 1_555
H82 C67 0.949 1_555 1_555
H83 C68 0.951 1_555 1_555
H84 C69 0.950 1_555 1_555
H85 C70 0.950 1_555 1_555
H86 C72 0.950 1_555 1_555
H87 C73 0.949 1_555 1_555
H88 C74 0.951 1_555 1_555
H89 C75 0.951 1_555 1_555
H90 C76 0.949 1_555 1_555
H91 C78 0.949 1_555 1_555
H92 C79 0.951 1_555 1_555
H93 C80 0.951 1_555 1_555
H94 C81 0.950 1_555 1_555
H95 C82 0.950 1_555 1_555
H96 C84 0.951 1_555 1_555
H97 C85 0.950 1_555 1_555
H98 C86 0.950 1_555 1_555
H99 C87 0.950 1_555 1_555
H100 C88 0.950 1_555 1_555
H101 C90 0.950 1_555 1_555
H102 C91 0.950 1_555 1_555
H103 C92 0.951 1_555 1_555
H104 C93 0.951 1_555 1_555
H105 C94 0.948 1_555 1_555
H106 C95 0.981 1_555 1_555
H107 C95 0.980 1_555 1_555
H108 C95 0.980 1_555 1_555
H109 C97 0.950 1_555 1_555
H110 C98 0.950 1_555 1_555
H111 C99 0.951 1_555 1_555
H112 C100 0.950 1_555 1_555
H113 C101 0.949 1_555 1_555
H114 C102 0.980 1_555 1_555
H115 C102 0.980 1_555 1_555
H116 C102 0.979 1_555 1_555
C1 C5 1.357 1_555 1_555
C2 C3 1.415 1_555 1_555
C3 C4 1.364 1_555 1_555
C4 C5 1.383 1_555 1_555
C11 C12 1.480 1_555 1_555
C11 C15 1.360 1_555 1_555
C12 C13 1.409 1_555 1_555
C13 C14 1.383 1_555 1_555
C14 C15 1.467 1_555 1_555
C22 C23 1.467 1_555 1_555
C25 C26 1.381 1_555 1_555
C27 C28 1.385 1_555 1_555
C28 C29 1.380 1_555 1_555
C31 C32 1.398 1_555 1_555
C37 C38 1.408 1_555 1_555
C43 C44 1.351 1_555 1_555
C45 C49 1.416 1_555 1_555
C46 C47 1.405 1_555 1_555
C47 C48 1.371 1_555 1_555
C48 C49 1.447 1_555 1_555
C55 C56 1.525 1_555 1_555
C55 C59 1.337 1_555 1_555
C56 C57 1.365 1_555 1_555
C57 C58 1.479 1_555 1_555
C58 C59 1.370 1_555 1_555
C66 C67 1.434 1_555 1_555
C69 C70 1.455 1_555 1_555
C71 C72 1.396 1_555 1_555
C72 C73 1.284 1_555 1_555
C75 C76 1.351 1_555 1_555
C81 C82 1.414 1_555 1_555
C87 C88 1.428 1_555 1_555
#END

data_CSD_CIF_GITHIA
_audit_creation_date 1999-04-26
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD GITHIA
_chemical_formula_sum 'C76.5 H72.5 N10.5 Se8 Yb4'
_chemical_formula_moiety
;
C64 H60 N8 Se8 Yb4,2.5(C5 H5 N1)
;
_journal_coden_Cambridge 9
_journal_volume 37
_journal_year 1998
_journal_page_first 4162
_journal_name_full 'Inorg.Chem. '
loop_
_publ_author_name
"D.Freedman"
"J.H.Melman"
"T.J.Emge"
"J.G.Brennan"
_chemical_name_systematic
;
tetrakis((μ₃-Selenido)-phenylselenolato-dipyridyl-ytterbium(iii)) pyridine 
solvate
;
_cell_volume   4005.756
_exptl_crystal_colour 'red'
_exptl_crystal_density_diffrn 2.046
_exptl_crystal_description 'rod'
_diffrn_ambient_temperature 153
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.0449
_refine_ls_wR_factor_gt 0.0449
_symmetry_cell_setting triclinic
_symmetry_space_group_name_H-M 'P -1'
_symmetry_Int_Tables_number 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,-z
_cell_length_a 13.752(3)
_cell_length_b 17.059(2)
_cell_length_c 18.584(2)
_cell_angle_alpha 89.45(1)
_cell_angle_beta 75.97(1)
_cell_angle_gamma 71.72(2)
_cell_formula_units_Z 2
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
N 0.68
Se 1.22
Yb 1.73
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Yb1 Yb 0.2511(1) -0.0604(1) -0.2966(1)
Yb2 Yb 0.1218(1) 0.1329(1) -0.3949(1)
Yb3 Yb -0.0325(1) 0.0887(1) -0.2009(1)
Yb4 Yb 0.2145(1) 0.1577(1) -0.2118(1)
Se1 Se 0.0592(1) 0.0012(1) -0.3384(1)
Se2 Se 0.3119(1) 0.0752(1) -0.3510(1)
Se3 Se 0.0306(1) 0.2236(1) -0.2586(1)
Se4 Se 0.1542(1) 0.0233(1) -0.1579(1)
Se5 Se 0.4572(1) -0.1441(1) -0.2816(1)
Se6 Se -0.0511(1) 0.1741(1) -0.4591(1)
Se7 Se -0.1198(1) -0.0272(1) -0.1191(1)
Se8 Se 0.3157(1) 0.2806(1) -0.2548(1)
N1 N 0.2062(8) -0.1889(6) -0.2649(5)
N2 N 0.3288(8) -0.1354(6) -0.4201(5)
N3 N 0.1802(8) 0.2415(6) -0.4600(5)
N4 N 0.2234(8) 0.0492(6) -0.5116(5)
N5 N -0.1096(8) 0.1703(6) -0.0795(5)
N6 N -0.2084(8) 0.1662(6) -0.2187(5)
N7 N 0.3595(7) 0.0994(6) -0.1513(5)
N8 N 0.1107(7) 0.2411(7) -0.0955(5)
C1 C 0.4549(11) -0.1845(9) -0.1846(8)
C2 C 0.5069(11) -0.2661(9) -0.1768(8)
C3 C 0.5119(12) -0.2934(10) -0.1065(9)
C4 C 0.4617(12) -0.2426(10) -0.0442(9)
C5 C 0.4060(12) -0.1612(10) -0.0500(8)
C6 C 0.4021(11) -0.1318(9) -0.1197(8)
C7 C -0.0700(11) 0.2836(9) -0.4925(8)
C8 C -0.0651(13) 0.2946(10) -0.5666(9)
C9 C -0.0689(16) 0.3713(11) -0.5929(10)
C10 C -0.0840(16) 0.4383(12) -0.5444(11)
C11 C -0.0941(15) 0.4263(11) -0.4692(11)
C12 C -0.0863(12) 0.3494(9) -0.4438(9)
C13 C -0.1761(9) -0.0886(7) -0.1746(6)
C14 C -0.1637(9) -0.0883(7) -0.2511(7)
C15 C -0.2064(10) -0.1332(8) -0.2878(7)
C16 C -0.2633(11) -0.1799(8) -0.2485(8)
C17 C -0.2763(10) -0.1832(8) -0.1725(7)
C18 C -0.2302(10) -0.1385(7) -0.1360(7)
C19 C 0.2947(10) 0.3541(8) -0.1705(7)
C20 C 0.2551(12) 0.4386(9) -0.1730(8)
C21 C 0.2368(13) 0.4916(11) -0.1094(9)
C22 C 0.2543(13) 0.4595(10) -0.0436(9)
C23 C 0.2990(12) 0.3761(10) -0.0431(8)
C24 C 0.3183(11) 0.3229(9) -0.1046(7)
C25 C 0.2794(11) -0.2617(8) -0.2664(7)
C26 C 0.2559(11) -0.3349(8) -0.2527(8)
C27 C 0.1526(11) -0.3317(9) -0.2386(7)
C28 C 0.0761(11) -0.2581(8) -0.2348(7)
C29 C 0.104(1) -0.1881(8) -0.2491(6)
C30 C 0.2829(10) -0.1785(8) -0.4502(7)
C31 C 0.3322(11) -0.2290(9) -0.5155(7)
C32 C 0.4316(11) -0.2295(9) -0.5537(7)
C33 C 0.4792(11) -0.1813(9) -0.5247(7)
C34 C 0.4261(10) -0.1353(8) -0.4589(7)
C35 C 0.2200(12) 0.2878(8) -0.4253(8)
C36 C 0.2607(14) 0.3444(10) -0.4606(10)
C37 C 0.2635(14) 0.3553(10) -0.535(1)
C38 C 0.2199(13) 0.3109(10) -0.5703(9)
C39 C 0.1804(11) 0.2527(9) -0.5313(7)
C40 C 0.1841(10) 0.0017(8) -0.5429(7)
C41 C 0.2380(11) -0.0504(8) -0.6062(7)
C42 C 0.3388(11) -0.0504(8) -0.6399(7)
C43 C 0.3827(11) 0.0009(8) -0.6084(7)
C44 C 0.3234(9) 0.0494(8) -0.5458(6)
C45 C -0.162(1) 0.2486(8) -0.0741(7)
C46 C -0.2156(11) 0.2928(9) -0.0068(7)
C47 C -0.2141(11) 0.2551(9) 0.0570(8)
C48 C -0.1584(11) 0.1731(9) 0.0538(7)
C49 C -0.1061(10) 0.1313(8) -0.0154(6)
C50 C -0.2195(10) 0.2209(9) -0.2704(7)
C51 C -0.3161(11) 0.2694(9) -0.2797(7)
C52 C -0.4063(11) 0.2623(9) -0.2327(8)
C53 C -0.3965(11) 0.2073(9) -0.1808(8)
C54 C -0.2982(11) 0.1591(9) -0.1743(8)
C55 C 0.3601(10) 0.1139(8) -0.0798(6)
C56 C 0.4478(10) 0.0839(8) -0.0527(7)
C57 C 0.5404(10) 0.0347(8) -0.0989(7)
C58 C 0.5426(10) 0.0173(8) -0.1717(7)
C59 C 0.4506(10) 0.0508(8) -0.1955(7)
C60 C 0.0753(10) 0.3226(8) -0.0972(7)
C61 C 0.0261(11) 0.3742(9) -0.0340(8)
C62 C 0.0119(11) 0.3406(10) 0.0339(8)
C63 C 0.0456(10) 0.2557(10) 0.0372(7)
C64 C 0.0926(10) 0.2076(9) -0.0284(7)
N9 N 0.0108(11) 0.4561(10) 0.1986(9)
C65 C -0.0184(11) 0.5279(9) 0.2441(10)
C66 C 0.0517(15) 0.5425(11) 0.2790(13)
C67 C 0.1563(14) 0.4887(13) 0.2636(14)
C68 C 0.1826(12) 0.4131(11) 0.2227(13)
C69 C 0.1086(13) 0.3982(9) 0.1909(11)
N10 N 0.3581(14) 0.5106(14) 0.6041(13)
C70 C 0.3853(17) 0.5798(13) 0.5771(14)
C71 C 0.4805(19) 0.5876(13) 0.5815(15)
C72 C 0.5512(16) 0.5259(17) 0.6092(17)
C73 C 0.5245(18) 0.4562(14) 0.6352(16)
C74 C 0.4266(19) 0.4517(13) 0.6372(15)
N11 N 0.4430(4) 0.5380(3) 0.0811(19)
C75 C 0.3330(4) 0.5600(4) 0.1010(3)
C76 C 0.2790(2) 0.5550(4) 0.1740(3)
C77 C 0.3370(4) 0.5190(4) 0.2250(2)
C78 C 0.4450(4) 0.5070(4) 0.2070(3)
C79 C 0.4970(3) 0.5190(4) 0.1370(3)
H1 H 0.53940 -0.30400 -0.21960
H2 H 0.55160 -0.34920 -0.10230
H3 H 0.46490 -0.26280 0.00340
H4 H 0.37020 -0.12510 -0.00640
H5 H 0.36330 -0.07570 -0.12350
H6 H -0.05910 0.24990 -0.59940
H7 H -0.06120 0.37840 -0.64460
H8 H -0.08730 0.49120 -0.56240
H9 H -0.10650 0.47170 -0.43520
H10 H -0.09220 0.34160 -0.39230
H11 H -0.12450 -0.05610 -0.27880
H12 H -0.19670 -0.13190 -0.34030
H13 H -0.29380 -0.21030 -0.27380
H14 H -0.31610 -0.21530 -0.14530
H15 H -0.23600 -0.14250 -0.08410
H16 H 0.23990 0.46140 -0.21750
H17 H 0.21230 0.54990 -0.11220
H18 H 0.23570 0.49460 0.00040
H19 H 0.31740 0.35380 0.00070
H20 H 0.34780 0.26490 -0.10200
H21 H 0.35140 -0.26400 -0.27740
H22 H 0.31030 -0.38580 -0.25320
H23 H 0.13440 -0.38110 -0.23130
H24 H 0.00370 -0.25490 -0.22240
H25 H 0.04980 -0.13700 -0.24800
H26 H 0.21220 -0.17500 -0.42590
H27 H 0.29810 -0.26250 -0.53340
H28 H 0.46690 -0.26230 -0.59920
H29 H 0.54760 -0.18020 -0.55010
H30 H 0.45870 -0.10170 -0.43950
H31 H 0.21950 0.28070 -0.37430
H32 H 0.28760 0.37680 -0.43420
H33 H 0.29520 0.39310 -0.56080
H34 H 0.21640 0.31940 -0.62050
H35 H 0.15260 0.21980 -0.55630
H36 H 0.11360 0.00340 -0.52050
H37 H 0.20670 -0.08500 -0.62570
H38 H 0.37850 -0.08470 -0.68400
H39 H 0.45230 0.00150 -0.63070
H40 H 0.35220 0.08490 -0.52490
H41 H -0.16340 0.27670 -0.11850
H42 H -0.25380 0.35010 -0.00550
H43 H -0.25120 0.28520 0.10370
H44 H -0.15560 0.14500 0.09810
H45 H -0.06680 0.07410 -0.01810
H46 H -0.15730 0.22680 -0.30250
H47 H -0.32010 0.30690 -0.31790
H48 H -0.47410 0.29560 -0.23690
H49 H -0.45820 0.20140 -0.14800
H50 H -0.29360 0.11980 -0.13760
H51 H 0.29600 0.14660 -0.04660
H52 H 0.44450 0.09710 -0.00240
H53 H 0.60200 0.01300 -0.08100
H54 H 0.60560 -0.01690 -0.20500
H55 H 0.45240 0.03850 -0.24580
H56 H 0.08450 0.34610 -0.14400
H57 H 0.00200 0.43250 -0.03700
H58 H -0.02100 0.37570 0.07840
H59 H 0.03640 0.23140 0.08360
H60 H 0.11320 0.14910 -0.02710
H61 H -0.08720 0.56690 0.25120
H62 H 0.02970 0.58920 0.31360
H63 H 0.20850 0.50340 0.28070
H64 H 0.25030 0.37280 0.21690
H65 H 0.12560 0.34700 0.16320
H66 H 0.33840 0.62120 0.55580
H67 H 0.49760 0.63580 0.56540
H68 H 0.61770 0.53080 0.61060
H69 H 0.57450 0.41210 0.65150
H70 H 0.40490 0.40840 0.66130
H71 H 0.29480 0.57920 0.06410
H72 H 0.20360 0.57650 0.18850
H73 H 0.30340 0.50210 0.27050
H74 H 0.48400 0.48960 0.24390
H75 H 0.56940 0.51480 0.12590
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Yb1 Se1 2.813 1_555 1_555
Yb2 Se1 2.761 1_555 1_555
Yb3 Se1 2.771 1_555 1_555
Yb4 Se2 2.770 1_555 1_555
Se2 Yb1 2.798 1_555 1_555
Se3 Yb2 2.775 1_555 1_555
Se4 Yb1 2.770 1_555 1_555
Se5 Yb1 2.826 1_555 1_555
Se6 Yb2 2.807 1_555 1_555
Se7 Yb3 2.865 1_555 1_555
Se8 Yb4 2.869 1_555 1_555
N1 Yb1 2.486 1_555 1_555
N2 Yb1 2.461 1_555 1_555
N3 Yb2 2.441 1_555 1_555
N4 Yb2 2.456 1_555 1_555
N5 Yb3 2.475 1_555 1_555
N6 Yb3 2.466 1_555 1_555
N7 Yb4 2.460 1_555 1_555
N8 Yb4 2.454 1_555 1_555
C1 Se5 1.920 1_555 1_555
C2 C1 1.376 1_555 1_555
C3 C2 1.393 1_555 1_555
C4 C3 1.351 1_555 1_555
C5 C4 1.377 1_555 1_555
C6 C1 1.406 1_555 1_555
C7 Se6 1.922 1_555 1_555
C8 C7 1.376 1_555 1_555
C9 C8 1.382 1_555 1_555
C10 C9 1.394 1_555 1_555
C11 C10 1.390 1_555 1_555
C12 C7 1.376 1_555 1_555
C13 Se7 1.918 1_555 1_555
C14 C13 1.390 1_555 1_555
C15 C14 1.372 1_555 1_555
C16 C15 1.372 1_555 1_555
C17 C16 1.383 1_555 1_555
C18 C13 1.385 1_555 1_555
C19 Se8 1.924 1_555 1_555
C20 C19 1.377 1_555 1_555
C21 C20 1.418 1_555 1_555
C22 C21 1.378 1_555 1_555
C23 C22 1.362 1_555 1_555
C24 C19 1.400 1_555 1_555
C25 N1 1.326 1_555 1_555
C26 C25 1.391 1_555 1_555
C27 C26 1.364 1_555 1_555
C28 C27 1.351 1_555 1_555
C29 N1 1.360 1_555 1_555
C30 N2 1.312 1_555 1_555
C31 C30 1.389 1_555 1_555
C32 C31 1.377 1_555 1_555
C33 C32 1.383 1_555 1_555
C34 N2 1.358 1_555 1_555
C35 N3 1.338 1_555 1_555
C36 C35 1.351 1_555 1_555
C37 C36 1.386 1_555 1_555
C38 C37 1.360 1_555 1_555
C39 N3 1.336 1_555 1_555
C40 N4 1.313 1_555 1_555
C41 C40 1.381 1_555 1_555
C42 C41 1.376 1_555 1_555
C43 C42 1.409 1_555 1_555
C44 N4 1.369 1_555 1_555
C45 N5 1.295 1_555 1_555
C46 C45 1.378 1_555 1_555
C47 C46 1.345 1_555 1_555
C48 C47 1.362 1_555 1_555
C49 N5 1.363 1_555 1_555
C50 N6 1.335 1_555 1_555
C51 C50 1.378 1_555 1_555
C52 C51 1.372 1_555 1_555
C53 C52 1.340 1_555 1_555
C54 N6 1.348 1_555 1_555
C55 N7 1.356 1_555 1_555
C56 C55 1.368 1_555 1_555
C57 C56 1.370 1_555 1_555
C58 C57 1.379 1_555 1_555
C59 N7 1.339 1_555 1_555
C60 N8 1.324 1_555 1_555
C61 C60 1.369 1_555 1_555
C62 C61 1.377 1_555 1_555
C63 C62 1.381 1_555 1_555
C64 N8 1.367 1_555 1_555
N9 C65 1.387 1_555 1_555
C65 C66 1.367 1_555 1_555
C66 C67 1.404 1_555 1_555
C67 C68 1.402 1_555 1_555
C68 C69 1.381 1_555 1_555
C69 N9 1.371 1_555 1_555
N10 C70 1.400 1_555 1_555
C70 C71 1.378 1_555 1_555
C71 C72 1.381 1_555 1_555
C72 C73 1.400 1_555 1_555
C73 C74 1.364 1_555 1_555
C74 N10 1.397 1_555 1_555
N11 C75 1.393 1_555 1_555
C75 C76 1.396 1_555 1_555
C76 C77 1.400 1_555 1_555
C77 C78 1.389 1_555 1_555
C78 C79 1.372 1_555 1_555
C79 N11 1.397 1_555 1_555
H1 C2 0.952 1_555 1_555
H2 C3 0.951 1_555 1_555
H3 C4 0.952 1_555 1_555
H4 C5 0.951 1_555 1_555
H5 C6 0.950 1_555 1_555
H6 C8 0.951 1_555 1_555
H7 C9 0.952 1_555 1_555
H8 C10 0.951 1_555 1_555
H9 C11 0.950 1_555 1_555
H10 C12 0.952 1_555 1_555
H11 C14 0.950 1_555 1_555
H12 C15 0.953 1_555 1_555
H13 C16 0.950 1_555 1_555
H14 C17 0.951 1_555 1_555
H15 C18 0.952 1_555 1_555
H16 C20 0.952 1_555 1_555
H17 C21 0.950 1_555 1_555
H18 C22 0.951 1_555 1_555
H19 C23 0.951 1_555 1_555
H20 C24 0.950 1_555 1_555
H21 C25 0.949 1_555 1_555
H22 C26 0.950 1_555 1_555
H23 C27 0.951 1_555 1_555
H24 C28 0.950 1_555 1_555
H25 C29 0.949 1_555 1_555
H26 C30 0.951 1_555 1_555
H27 C31 0.951 1_555 1_555
H28 C32 0.950 1_555 1_555
H29 C33 0.951 1_555 1_555
H30 C34 0.950 1_555 1_555
H31 C35 0.953 1_555 1_555
H32 C36 0.951 1_555 1_555
H33 C37 0.951 1_555 1_555
H34 C38 0.953 1_555 1_555
H35 C39 0.950 1_555 1_555
H36 C40 0.949 1_555 1_555
H37 C41 0.951 1_555 1_555
H38 C42 0.951 1_555 1_555
H39 C43 0.950 1_555 1_555
H40 C44 0.951 1_555 1_555
H41 C45 0.951 1_555 1_555
H42 C46 0.951 1_555 1_555
H43 C47 0.952 1_555 1_555
H44 C48 0.951 1_555 1_555
H45 C49 0.951 1_555 1_555
H46 C50 0.950 1_555 1_555
H47 C51 0.951 1_555 1_555
H48 C52 0.949 1_555 1_555
H49 C53 0.950 1_555 1_555
H50 C54 0.951 1_555 1_555
H51 C55 0.950 1_555 1_555
H52 C56 0.951 1_555 1_555
H53 C57 0.950 1_555 1_555
H54 C58 0.951 1_555 1_555
H55 C59 0.953 1_555 1_555
H56 C60 0.951 1_555 1_555
H57 C61 0.950 1_555 1_555
H58 C62 0.951 1_555 1_555
H59 C63 0.951 1_555 1_555
H60 C64 0.950 1_555 1_555
H61 C65 0.949 1_555 1_555
H62 C66 0.951 1_555 1_555
H63 C67 0.951 1_555 1_555
H64 C68 0.950 1_555 1_555
H65 C69 0.951 1_555 1_555
H66 C70 0.951 1_555 1_555
H67 C71 0.950 1_555 1_555
H68 C72 0.951 1_555 1_555
H69 C73 0.950 1_555 1_555
H70 C74 0.950 1_555 1_555
H71 C75 0.957 1_555 1_555
H72 C76 0.954 1_555 1_555
H73 C77 0.949 1_555 1_555
H74 C78 0.959 1_555 1_555
H75 C79 0.946 1_555 1_555
Yb2 Se2 2.806 1_555 1_555
Yb3 Se4 2.767 1_555 1_555
Yb3 Se3 2.820 1_555 1_555
Yb4 Se3 2.771 1_555 1_555
Yb4 Se4 2.774 1_555 1_555
C5 C6 1.392 1_555 1_555
C11 C12 1.371 1_555 1_555
C17 C18 1.402 1_555 1_555
C23 C24 1.386 1_555 1_555
C28 C29 1.370 1_555 1_555
C33 C34 1.368 1_555 1_555
C38 C39 1.393 1_555 1_555
C43 C44 1.356 1_555 1_555
C48 C49 1.388 1_555 1_555
C53 C54 1.378 1_555 1_555
C58 C59 1.391 1_555 1_555
C63 C64 1.372 1_555 1_555
#END

data_CSD_CIF_GOFMOD
_audit_creation_date 1999-08-26
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD GOFMOD
_chemical_formula_sum 'C77.5 H76 N4 O12.5'
_chemical_formula_moiety
;
4(C14 H16 N1 1+),C9 H4 O6 2-,C9 H4 O6 2-,0.5(C7 H8 O1)
;
_journal_coden_Cambridge 4
_journal_volume 120
_journal_year 1998
_journal_page_first 11894
_journal_name_full 'J.Am.Chem.Soc. '
loop_
_publ_author_name
"K.Biradha"
"D.Dennis"
"V.A.MacKinnon"
"C.V.K.Sharma"
"M.J.Zaworotko"
_chemical_name_systematic
;
tetrakis(Dibenzylammonium) benzoic acid-2,4-dicarboxylate benzoic 
acid-2,5-dicarboxylate anisole clathrate
;
_cell_volume   3403.710
_exptl_crystal_density_diffrn 1.233
_diffrn_ambient_temperature 193
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.0487
_refine_ls_wR_factor_gt 0.0487
loop_
_citation_database_id_CSD
_citation_special_details
GOFMOD01 "is a reinterpretation of this cif"
_symmetry_cell_setting triclinic
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
_cell_length_a 12.0485(7)
_cell_length_b 16.6565(10)
_cell_length_c 18.2126(11)
_cell_angle_alpha 99.7105(10)
_cell_angle_beta 94.932(1)
_cell_angle_gamma 107.289(1)
_cell_formula_units_Z 2
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.69
H 0.23
N 0.68
O 0.68
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
O1 O 0.2844(4) 0.7078(4) 0.9069(3)
O2 O 0.4526(5) 0.7910(3) 0.8873(2)
O3 O 0.6516(4) 0.8575(3) 0.9466(2)
O4 O 0.7424(4) 0.8779(3) 1.0608(2)
O5 O 0.7025(4) 0.6593(3) 1.1991(2)
O6 O 0.5360(4) 0.5521(3) 1.1853(2)
C1 C 0.4535(5) 0.7189(3) 0.9925(3)
C2 C 0.5721(4) 0.7576(3) 1.0264(3)
C3 C 0.6138(4) 0.7255(3) 1.0832(3)
C4 C 0.5447(5) 0.6548(3) 1.1093(3)
C5 C 0.4290(5) 0.6209(4) 1.0805(3)
C6 C 0.3829(5) 0.6529(4) 1.0208(3)
C7 C 0.3882(6) 0.7393(4) 0.9244(3)
C8 C 0.6591(5) 0.8365(3) 1.0091(3)
C9 C 0.6001(5) 0.6199(3) 1.1697(3)
O7 O 1.3435(4) 1.2626(3) 0.9302(3)
O8 O 1.1781(5) 1.1791(3) 0.9514(2)
O9 O 0.9794(5) 1.1136(3) 0.8923(3)
O10 O 0.8876(4) 1.0915(3) 0.7775(2)
O11 O 0.9266(4) 1.3092(2) 0.6379(2)
O12 O 1.0920(4) 1.4167(3) 0.6528(3)
C10 C 1.1774(5) 1.2507(3) 0.8460(3)
C11 C 1.0604(5) 1.2104(3) 0.8118(3)
C12 C 1.0174(5) 1.2455(3) 0.7537(3)
C13 C 1.0848(5) 1.3127(3) 0.7278(3)
C14 C 1.2029(5) 1.3492(3) 0.7608(3)
C15 C 1.2454(5) 1.3182(4) 0.8166(3)
C16 C 1.2362(6) 1.2289(4) 0.9116(3)
C17 C 0.9675(5) 1.1327(4) 0.8270(3)
C18 C 1.0320(5) 1.3489(4) 0.6678(3)
O13 O 0.5948(4) 0.1045(3) 0.4636(3)
O14 O 0.6710(4) 0.2394(3) 0.4612(2)
O15 O 0.6386(4) 0.3470(3) 0.3985(2)
O16 O 0.5164(3) 0.3563(2) 0.3063(2)
C19 C 0.4672(5) 0.2231(3) 0.3426(3)
C20 C 0.2869(4) 0.1170(3) 0.2735(3)
O17 O 0.1935(3) 0.1413(2) 0.1611(2)
O18 O 0.1029(3) 0.0261(2) 0.2052(2)
C21 C 0.4835(5) 0.1580(3) 0.3812(3)
C22 C 0.3677(4) 0.1993(3) 0.2902(3)
C23 C 0.3011(5) 0.0572(3) 0.3129(3)
C24 C 0.3995(5) 0.0781(4) 0.3656(3)
C25 C 0.5899(5) 0.1673(4) 0.4389(3)
C26 C 0.5454(5) 0.3149(3) 0.3498(3)
C27 C 0.1841(4) 0.0929(3) 0.2088(3)
O19 O 0.0368(5) 0.8653(3) 0.3741(3)
O20 O -0.0431(4) 0.7295(3) 0.3769(2)
O21 O -0.0067(4) 0.6222(3) 0.4385(2)
O22 O 0.1132(4) 0.6119(3) 0.5306(2)
O23 O 0.4347(3) 0.8273(2) 0.6750(2)
O24 O 0.5287(3) 0.9427(2) 0.6317(2)
C28 C 0.1423(5) 0.8089(3) 0.4553(3)
C29 C 0.1617(4) 0.7480(3) 0.4943(3)
C30 C 0.2624(5) 0.7718(3) 0.5490(3)
C31 C 0.3456(4) 0.8518(3) 0.5649(3)
C32 C 0.3280(5) 0.9122(3) 0.5232(3)
C33 C 0.2280(5) 0.8906(4) 0.4705(3)
C34 C 0.0392(6) 0.8012(4) 0.3982(3)
C35 C 0.0841(5) 0.6548(4) 0.4877(3)
C36 C 0.4423(4) 0.8753(3) 0.6288(3)
N1 N -0.0337(4) 0.4510(3) 0.5381(2)
C37 C 0.0598(6) 0.3826(4) 0.4395(4)
C38 C 0.1248(6) 0.3363(4) 0.4594(3)
C39 C 0.2217(9) 0.3260(6) 0.4304(6)
C40 C 0.2504(9) 0.3753(7) 0.3738(7)
C41 C 0.1822(7) 0.4211(5) 0.3454(4)
C42 C 0.0877(7) 0.4264(5) 0.3800(4)
C43 C -0.0519(6) 0.3793(4) 0.4721(3)
C44 C -0.1477(5) 0.4563(4) 0.5577(3)
C45 C -0.1364(5) 0.5321(4) 0.6214(3)
C46 C -0.1461(5) 0.6079(4) 0.6064(4)
C47 C -0.1382(5) 0.6766(4) 0.6651(4)
C48 C -0.1252(5) 0.6663(4) 0.7372(4)
C49 C -0.1120(6) 0.5893(5) 0.7546(4)
C50 C -0.1162(6) 0.5236(4) 0.6957(4)
N2 N 0.3563(4) 0.2409(3) 0.0913(3)
C51 C 0.4565(5) 0.1283(4) 0.0792(3)
C52 C 0.4615(6) 0.0852(4) 0.1346(3)
C53 C 0.4521(7) -0.0013(5) 0.1208(4)
C54 C 0.4403(6) -0.0448(4) 0.0481(4)
C55 C 0.4368(7) 0.0008(5) -0.0120(4)
C56 C 0.4424(6) 0.0858(4) 0.0050(4)
C57 C 0.4711(5) 0.2226(4) 0.0976(4)
C58 C 0.3782(5) 0.3364(4) 0.1188(3)
C59 C 0.2694(5) 0.3597(3) 0.1035(3)
C60 C 0.2546(6) 0.4009(4) 0.0426(4)
C61 C 0.1548(8) 0.4188(6) 0.0259(5)
C62 C 0.0671(7) 0.3988(4) 0.0635(4)
C63 C 0.0763(6) 0.3682(5) 0.1283(6)
C64 C 0.1807(7) 0.3444(5) 0.1449(4)
N3 N 0.7500(4) 0.1545(3) 0.5956(2)
C65 C 0.9008(6) 0.0880(4) 0.5528(3)
C66 C 0.8874(7) 0.0836(5) 0.4756(4)
C67 C 0.9863(8) 0.0862(5) 0.4362(4)
C68 C 1.0953(6) 0.0959(5) 0.4803(5)
C69 C 1.1037(7) 0.0981(5) 0.5534(5)
C70 C 1.0107(5) 0.0967(4) 0.5926(4)
C71 C 0.7959(6) 0.0796(4) 0.5946(4)
C72 C 0.6580(5) 0.1541(4) 0.6511(3)
C73 C 0.5946(6) 0.2172(4) 0.6420(4)
C74 C 0.6518(7) 0.3036(5) 0.6658(5)
C75 C 0.5913(8) 0.3628(6) 0.6593(7)
C76 C 0.4799(8) 0.3385(6) 0.6285(8)
C77 C 0.4189(8) 0.2461(6) 0.6138(9)
C78 C 0.4791(7) 0.1904(8) 0.6157(6)
N4 N 0.8802(4) 0.8152(3) 1.2408(2)
C79 C 1.0303(5) 0.7534(4) 1.1967(3)
C80 C 0.9774(7) 0.6670(5) 1.1725(5)
C81 C 1.0353(8) 0.6093(5) 1.1767(6)
C82 C 1.1520(8) 0.6353(5) 1.2048(6)
C83 C 1.2033(6) 0.7160(5) 1.2378(5)
C84 C 1.1466(6) 0.7778(4) 1.2335(4)
C85 C 0.9667(5) 0.8185(3) 1.1914(3)
C86 C 0.8315(5) 0.8882(3) 1.2428(3)
C87 C 0.7293(6) 0.8805(4) 1.2836(3)
C88 C 0.6226(6) 0.8736(4) 1.2473(4)
C89 C 0.5242(7) 0.8692(5) 1.2827(5)
C90 C 0.5385(8) 0.8760(5) 1.3623(4)
C91 C 0.6442(7) 0.8806(5) 1.3967(4)
C92 C 0.7350(6) 0.8851(4) 1.3618(4)
N5 N 0.6620(4) 0.5179(3) 0.2995(3)
C93 C 0.7637(5) 0.4392(3) 0.2157(3)
C94 C 0.7470(6) 0.4462(4) 0.1421(4)
C95 C 0.7409(6) 0.3788(5) 0.0844(4)
C96 C 0.7511(5) 0.3053(4) 0.0977(4)
C97 C 0.7695(6) 0.2964(4) 0.1717(4)
C98 C 0.7748(5) 0.3615(4) 0.2294(4)
C99 C 0.7777(5) 0.5113(4) 0.2791(4)
C100 C 0.6800(6) 0.5880(4) 0.3657(4)
C101 C 0.5719(5) 0.5904(4) 0.3987(4)
C102 C 0.5378(8) 0.5450(4) 0.4533(4)
C103 C 0.4383(9) 0.5459(6) 0.4878(6)
C104 C 0.3761(8) 0.5956(6) 0.4700(5)
C105 C 0.3995(7) 0.6355(5) 0.4138(4)
C106 C 0.5027(7) 0.6397(5) 0.3712(5)
N6 N 0.6791(4) 0.9575(3) 0.7584(2)
C107 C 0.6006(6) 1.0587(4) 0.8353(5)
C108 C 0.6834(7) 1.1297(4) 0.8787(4)
C109 C 0.6667(8) 1.2112(5) 0.8849(5)
C110 C 0.5693(8) 1.2183(4) 0.8526(5)
C111 C 0.4781(8) 1.1434(5) 0.8073(5)
C112 C 0.4996(7) 1.0648(5) 0.7987(4)
C113 C 0.6210(5) 0.9733(3) 0.8247(3)
C114 C 0.7104(5) 0.8766(3) 0.7501(3)
C115 C 0.7513(5) 0.8554(4) 0.6740(3)
C116 C 0.6731(5) 0.7954(4) 0.6165(3)
C117 C 0.7100(7) 0.7771(5) 0.5489(4)
C118 C 0.8241(7) 0.8182(5) 0.5356(4)
C119 C 0.8998(6) 0.8783(4) 0.5934(4)
C120 C 0.8664(5) 0.8970(4) 0.6625(4)
N7 N 0.2719(4) 0.7257(3) 0.7454(2)
C121 C 0.3615(5) 0.6088(4) 0.7341(4)
C122 C 0.3730(7) 0.5746(4) 0.7959(4)
C123 C 0.4746(7) 0.5517(5) 0.8141(5)
C124 C 0.5632(6) 0.5695(5) 0.7628(6)
C125 C 0.5515(7) 0.6091(4) 0.7104(5)
C126 C 0.4497(7) 0.6269(5) 0.6924(5)
C127 C 0.2527(5) 0.6325(3) 0.7184(4)
C128 C 0.1597(5) 0.7461(4) 0.7414(4)
C129 C 0.1733(5) 0.8402(4) 0.7603(3)
C130 C 0.1695(6) 0.8855(4) 0.7012(4)
C131 C 0.1766(6) 0.9711(4) 0.7195(4)
C132 C 0.1848(6) 1.0111(4) 0.7929(4)
C133 C 0.1902(6) 0.9695(5) 0.8484(4)
C134 C 0.1817(6) 0.8832(5) 0.8330(4)
N8 N 0.9496(4) 1.0138(3) 1.0814(2)
C135 C 1.0286(6) 0.9133(4) 1.0041(3)
C136 C 1.1310(6) 0.9038(5) 1.0383(4)
C137 C 1.1468(8) 0.8254(5) 1.0311(6)
C138 C 1.0716(6) 0.7572(4) 0.9919(4)
C139 C 0.9653(9) 0.7622(4) 0.9533(4)
C140 C 0.9439(6) 0.8392(4) 0.9614(3)
C141 C 1.0097(5) 0.9994(4) 1.0128(3)
C142 C 0.9155(6) 1.0942(3) 1.0893(3)
C143 C 0.8769(5) 1.1135(3) 1.1627(3)
C144 C 0.7658(6) 1.0738(4) 1.1760(4)
C145 C 0.7309(7) 1.0936(5) 1.2468(5)
C146 C 0.8106(8) 1.1547(5) 1.3030(4)
C147 C 0.9215(6) 1.1943(5) 1.2919(4)
C148 C 0.9536(6) 1.1724(4) 1.2216(4)
O25 O 0.6710(6) 0.5048(8) 0.9426(7)
C149 C 0.7797(10) 0.4845(6) 0.9113(5)
C150 C 0.7584(13) 0.4255(5) 0.8667(8)
C151 C 0.8753(6) 0.4056(4) 0.8359(4)
C152 C 0.9755(10) 0.4337(10) 0.8647(3)
C153 C 0.9797(9) 0.5035(8) 0.9234(3)
C154 C 0.8716(10) 0.5392(7) 0.9666(8)
C155 C 0.5876(20) 0.4798(24) 0.9553(12)
H1 H 0.6915(4) 0.7515(3) 1.1057(3)
H2 H 0.3801(5) 0.5771(4) 1.0995(3)
H3 H 0.3040(5) 0.6288(4) 1.0006(3)
H4 H 0.9390(5) 1.2210(3) 0.7324(3)
H5 H 1.2519(5) 1.3950(3) 0.7439(3)
H6 H 1.3243(5) 1.3431(4) 0.8368(3)
H7 H 0.3539(4) 0.2401(3) 0.2647(3)
H8 H 0.2451(5) 0.0031(3) 0.3043(3)
H9 H 0.4096(5) 0.0368(4) 0.3917(3)
H10 H 0.2730(5) 0.7311(3) 0.5757(3)
H11 H 0.3834(5) 0.9665(3) 0.5310(3)
H12 H 0.2172(5) 0.9317(4) 0.4443(3)
H13 H 0.0076(4) 0.4420(3) 0.5777(2)
H14 H 0.0078(4) 0.5009(3) 0.5270(2)
H15 H 0.1019(6) 0.3073(4) 0.4977(3)
H16 H 0.2634(9) 0.2914(6) 0.4456(6)
H17 H 0.3198(9) 0.3771(7) 0.3543(7)
H18 H 0.2004(7) 0.4468(5) 0.3046(4)
H19 H 0.0422(7) 0.4586(5) 0.3647(4)
H20 H -0.1104(6) 0.3824(4) 0.4335(3)
H21 H -0.0819(6) 0.3249(4) 0.4876(3)
H22 H -0.1897(5) 0.4034(4) 0.5724(3)
H23 H -0.1940(5) 0.4612(4) 0.5134(3)
H24 H -0.1581(5) 0.6139(4) 0.5567(4)
H25 H -0.1419(5) 0.7286(4) 0.6547(4)
H26 H -0.1250(5) 0.7105(4) 0.7760(4)
H27 H -0.1008(6) 0.5833(5) 0.8043(4)
H28 H -0.1054(6) 0.4733(4) 0.7059(4)
H29 H 0.3080(4) 0.2108(3) 0.1192(3)
H30 H 0.3215(4) 0.2248(3) 0.0431(3)
H31 H 0.4715(6) 0.1144(4) 0.1842(3)
H32 H 0.4539(4) -0.0296(5) 0.1606(4)
H33 H 0.4347(6) -0.1026(4) 0.0378(4)
H34 H 0.4309(7) -0.0268(5) -0.0617(4)
H35 H 0.4367(6) 0.1150(4) -0.0337(4)
H36 H 0.5121(5) 0.2464(4) 0.1485(4)
H37 H 0.5195(5) 0.2511(4) 0.0638(4)
H38 H 0.4057(5) 0.3518(4) 0.1725(3)
H39 H 0.4391(5) 0.3687(4) 0.0938(3)
H40 H 0.3149(6) 0.4156(4) 0.0139(4)
H41 H 0.1483(8) 0.4463(6) -0.0138(5)
H42 H -0.0038(7) 0.4054(4) 0.0460(4)
H43 H 0.0189(6) 0.3630(5) 0.1598(6)
H44 H 0.1866(7) 0.3177(5) 0.1853(4)
H45 H 0.7165(4) 0.1524(3) 0.5489(2)
H46 H 0.8104(4) 0.2038(3) 0.6094(2)
H47 H 0.8151(7) 0.0790(5) 0.4497(4)
H48 H 0.9797(8) 0.0818(5) 0.3843(4)
H49 H 1.1619(6) 0.1007(5) 0.4569(5)
H50 H 1.1750(7) 0.1007(5) 0.5793(5)
H51 H 1.0203(5) 0.1015(4) 0.6446(4)
H52 H 0.7339(6) 0.0271(4) 0.5708(4)
H53 H 0.8183(6) 0.0756(4) 0.6460(4)
H54 H 0.6013(5) 0.0970(4) 0.6425(3)
H55 H 0.6977(5) 0.1676(4) 0.7024(3)
H56 H 0.7309(7) 0.3230(5) 0.6862(5)
H57 H 0.6308(8) 0.4210(6) 0.6772(7)
H58 H 0.4429(8) 0.3774(6) 0.6171(8)
H59 H 0.3374(8) 0.2257(6) 0.6031(9)
H60 H 0.4403(7) 0.1320(5) 0.5983(6)
H61 H 0.9126(4) 0.8165(3) 1.2876(2)
H62 H 0.8212(4) 0.7653(3) 1.2256(2)
H63 H 0.8982(7) 0.6469(5) 1.1523(5)
H64 H 0.9950(8) 0.5511(5) 1.1601(6)
H65 H 1.1942(8) 0.5965(5) 1.2006(6)
H66 H 1.2786(6) 0.7325(5) 1.2645(5)
H67 H 1.1860(6) 0.8352(4) 1.2550(4)
H68 H 1.0238(5) 0.8756(3) 1.2030(3)
H69 H 0.9288(5) 0.8087(3) 1.1400(3)
H70 H 0.8930(5) 0.9412(3) 1.2664(3)
H71 H 0.8086(5) 0.8923(3) 1.1915(3)
H72 H 0.6150(6) 0.8717(4) 1.1957(4)
H73 H 0.4518(7) 0.8622(5) 1.2557(5)
H74 H 0.4769(8) 0.8771(5) 1.3895(4)
H75 H 0.6528(7) 0.8805(5) 1.4479(4)
H76 H 0.8067(6) 0.8917(4) 1.3897(4)
H77 H 0.6215(4) 0.5280(3) 0.2601(3)
H78 H 0.6195(4) 0.4678(3) 0.3099(3)
H79 H 0.7397(6) 0.4969(4) 0.1307(4)
H80 H 0.7293(6) 0.3852(5) 0.0348(4)
H81 H 0.7459(5) 0.2605(4) 0.0581(4)
H82 H 0.7784(6) 0.2456(4) 0.1818(4)
H83 H 0.7860(5) 0.3543(4) 0.2787(4)
H84 H 0.8215(5) 0.5646(4) 0.2657(4)
H85 H 0.8229(5) 0.5039(4) 0.3226(4)
H86 H 0.7145(6) 0.6424(4) 0.3511(4)
H87 H 0.7362(6) 0.5824(4) 0.4044(4)
H88 H 0.5825(8) 0.5121(4) 0.4683(4)
H89 H 0.4158(9) 0.5118(6) 0.5229(6)
H90 H 0.3163(8) 0.6022(6) 0.4972(5)
H91 H 0.3479(7) 0.6636(5) 0.3989(4)
H92 H 0.5194(7) 0.6698(5) 0.3328(5)
H93 H 0.7449(4) 1.0020(3) 0.7618(2)
H94 H 0.6312(4) 0.9551(3) 0.7168(2)
H95 H 0.7505(7) 1.1245(4) 0.9042(4)
H96 H 0.7252(8) 1.2600(5) 0.9120(5)
H97 H 0.5584(8) 1.2719(4) 0.8587(5)
H98 H 0.4083(8) 1.1479(5) 0.7850(5)
H99 H 0.4453(7) 1.0162(5) 0.7681(4)
H100 H 0.6692(5) 0.9709(3) 0.8692(3)
H101 H 0.5462(5) 0.9283(3) 0.8190(3)
H102 H 0.6425(5) 0.8296(3) 0.7546(3)
H103 H 0.7725(5) 0.8826(3) 0.7903(3)
H104 H 0.5967(5) 0.7680(4) 0.6237(3)
H105 H 0.6579(7) 0.7359(5) 0.5103(4)
H106 H 0.8475(7) 0.8051(5) 0.4889(4)
H107 H 0.9755(6) 0.9068(4) 0.5856(4)
H108 H 0.9194(5) 0.9371(4) 0.7015(4)
H109 H 0.3193(4) 0.7559(3) 0.7172(2)
H110 H 0.3081(4) 0.7419(3) 0.7933(2)
H111 H 0.3140(7) 0.5662(4) 0.8263(4)
H112 H 0.4848(7) 0.5272(5) 0.8554(5)
H113 H 0.6287(6) 0.5514(5) 0.7690(6)
H114 H 0.6135(7) 0.6265(4) 0.6835(5)
H115 H 0.4413(7) 0.6516(5) 0.6510(5)
H116 H 0.2260(5) 0.6172(3) 0.6647(4)
H117 H 0.1914(5) 0.5996(3) 0.7429(4)
H118 H 0.1122(5) 0.7176(4) 0.7756(4)
H119 H 0.1171(5) 0.7226(4) 0.6908(4)
H120 H 0.1624(6) 0.8582(4) 0.6513(4)
H121 H 0.1757(6) 1.0019(4) 0.6815(4)
H122 H 0.1867(6) 1.0681(4) 0.8040(4)
H123 H 0.1998(6) 0.9984(5) 0.8980(4)
H124 H 0.1816(6) 0.8542(5) 0.8724(4)
H125 H 0.8847(4) 0.9685(3) 1.0782(2)
H126 H 0.9982(4) 1.0170(3) 1.1230(2)
H127 H 1.1893(6) 0.9519(5) 1.0665(4)
H128 H 1.2153(8) 0.8214(5) 1.0558(6)
H129 H 1.0853(6) 0.7047(4) 0.9883(4)
H130 H 0.9113(9) 0.7132(4) 0.9229(4)
H131 H 0.8736(6) 0.8423(4) 0.9387(3)
H132 H 0.9614(5) 1.0015(4) 0.9682(3)
H133 H 1.0847(5) 1.0442(4) 1.0186(3)
H134 H 0.9821(6) 1.1419(3) 1.0843(3)
H135 H 0.8524(6) 1.0870(3) 1.0494(3)
H136 H 0.7125(6) 1.0331(4) 1.1377(4)
H137 H 0.6554(7) 1.0660(5) 1.2556(5)
H138 H 0.7874(8) 1.1691(5) 1.3495(4)
H139 H 0.9748(6) 1.2350(5) 1.3303(4)
H140 H 1.0302(6) 1.1987(4) 1.2140(4)
H141 H 0.6819(13) 0.3905(5) 0.8482(8)
H142 H 0.8607(6) 0.3671(4) 0.7900(4)
H143 H 1.0374(10) 0.4143(10) 0.8517(3)
H144 H 1.0560(9) 0.5380(8) 0.9434(3)
H145 H 0.8747(10) 0.5792(7) 1.0098(8)
H146 H 0.5322(61) 0.492(32) 0.922(21)
H147 H 0.584(13) 0.505(29) 1.0061(87)
H148 H 0.569(20) 0.4187(51) 0.950(31)
H149 H 0.6490(35) 0.3040(25) 0.4154(22)
H150 H -0.0309(40) 0.6891(29) 0.4009(25)
H151 H 0.5780(35) 0.8295(25) 0.9213(21)
H152 H 1.1018(32) 1.1596(23) 0.9312(21)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
O1 C7 1.194 1_555 1_555
O2 C7 1.300 1_555 1_555
O3 C8 1.250 1_555 1_555
O4 C8 1.256 1_555 1_555
O5 C9 1.235 1_555 1_555
O6 C9 1.257 1_555 1_555
C1 C2 1.416 1_555 1_555
C2 C3 1.366 1_555 1_555
C3 C4 1.407 1_555 1_555
C4 C5 1.358 1_555 1_555
C5 C6 1.429 1_555 1_555
C6 C1 1.381 1_555 1_555
C7 C1 1.551 1_555 1_555
C8 C2 1.518 1_555 1_555
C9 C4 1.521 1_555 1_555
O7 C16 1.237 1_555 1_555
O8 C16 1.284 1_555 1_555
O9 C17 1.289 1_555 1_555
O10 C17 1.208 1_555 1_555
O11 C18 1.268 1_555 1_555
O12 C18 1.235 1_555 1_555
C10 C11 1.404 1_555 1_555
C11 C12 1.423 1_555 1_555
C12 C13 1.356 1_555 1_555
C13 C14 1.404 1_555 1_555
C14 C15 1.344 1_555 1_555
C15 C10 1.398 1_555 1_555
C16 C10 1.488 1_555 1_555
C17 C11 1.522 1_555 1_555
C18 C13 1.514 1_555 1_555
O13 C25 1.221 1_555 1_555
O14 C25 1.277 1_555 1_555
O15 C26 1.283 1_555 1_555
O16 C26 1.227 1_555 1_555
C19 C21 1.438 1_555 1_555
C20 C22 1.391 1_555 1_555
O17 C27 1.271 1_555 1_555
O18 C27 1.232 1_555 1_555
C21 C24 1.378 1_555 1_555
C22 C19 1.378 1_555 1_555
C23 C20 1.363 1_555 1_555
C24 C23 1.376 1_555 1_555
C25 C21 1.539 1_555 1_555
C26 C19 1.516 1_555 1_555
C27 C20 1.542 1_555 1_555
O19 C34 1.228 1_555 1_555
O20 C34 1.278 1_555 1_555
O21 C35 1.268 1_555 1_555
O22 C35 1.239 1_555 1_555
O23 C36 1.246 1_555 1_555
O24 C36 1.274 1_555 1_555
C28 C29 1.394 1_555 1_555
C29 C30 1.412 1_555 1_555
C30 C31 1.375 1_555 1_555
C31 C32 1.411 1_555 1_555
C32 C33 1.389 1_555 1_555
C33 C28 1.408 1_555 1_555
C34 C28 1.510 1_555 1_555
C35 C29 1.534 1_555 1_555
C36 C31 1.486 1_555 1_555
N1 C43 1.495 1_555 1_555
C37 C38 1.321 1_555 1_555
C38 C39 1.366 1_555 1_555
C39 C40 1.426 1_555 1_555
C40 C41 1.399 1_555 1_555
C41 C42 1.366 1_555 1_555
C42 C37 1.415 1_555 1_555
C43 C37 1.507 1_555 1_555
C44 N1 1.472 1_555 1_555
C45 C44 1.528 1_555 1_555
C46 C45 1.371 1_555 1_555
C47 C46 1.402 1_555 1_555
C48 C47 1.355 1_555 1_555
C49 C48 1.421 1_555 1_555
C50 C45 1.392 1_555 1_555
N2 C57 1.501 1_555 1_555
C51 C52 1.340 1_555 1_555
C52 C53 1.388 1_555 1_555
C53 C54 1.372 1_555 1_555
C54 C55 1.438 1_555 1_555
C55 C56 1.377 1_555 1_555
C56 C51 1.387 1_555 1_555
C57 C51 1.503 1_555 1_555
C58 N2 1.520 1_555 1_555
C59 C58 1.491 1_555 1_555
C60 C59 1.424 1_555 1_555
C61 C60 1.345 1_555 1_555
C62 C61 1.299 1_555 1_555
C63 C62 1.371 1_555 1_555
C64 C59 1.348 1_555 1_555
N3 C71 1.506 1_555 1_555
C65 C66 1.388 1_555 1_555
C66 C67 1.436 1_555 1_555
C67 C68 1.430 1_555 1_555
C68 C69 1.320 1_555 1_555
C69 C70 1.376 1_555 1_555
C70 C65 1.409 1_555 1_555
C71 C65 1.514 1_555 1_555
C72 N3 1.562 1_555 1_555
C73 C72 1.493 1_555 1_555
C74 C73 1.372 1_555 1_555
C75 C74 1.403 1_555 1_555
C76 C75 1.323 1_555 1_555
C77 C76 1.461 1_555 1_555
C78 C73 1.345 1_555 1_555
N4 C85 1.429 1_555 1_555
C79 C80 1.365 1_555 1_555
C80 C81 1.353 1_555 1_555
C81 C82 1.366 1_555 1_555
C82 C83 1.311 1_555 1_555
C83 C84 1.403 1_555 1_555
C84 C79 1.409 1_555 1_555
C85 C79 1.513 1_555 1_555
C86 N4 1.496 1_555 1_555
C87 C86 1.477 1_555 1_555
C88 C87 1.358 1_555 1_555
C89 C88 1.386 1_555 1_555
C90 C89 1.426 1_555 1_555
C91 C90 1.345 1_555 1_555
C92 C87 1.408 1_555 1_555
N5 C99 1.503 1_555 1_555
C93 C94 1.368 1_555 1_555
C94 C95 1.382 1_555 1_555
C95 C96 1.325 1_555 1_555
C96 C97 1.387 1_555 1_555
C97 C98 1.359 1_555 1_555
C98 C93 1.400 1_555 1_555
C99 C93 1.477 1_555 1_555
C100 N5 1.481 1_555 1_555
C101 C100 1.489 1_555 1_555
C102 C101 1.367 1_555 1_555
C103 C102 1.403 1_555 1_555
C104 C103 1.330 1_555 1_555
C105 C104 1.318 1_555 1_555
C106 C101 1.447 1_555 1_555
N6 C113 1.471 1_555 1_555
C107 C108 1.366 1_555 1_555
C108 C109 1.418 1_555 1_555
C109 C110 1.313 1_555 1_555
C110 C111 1.458 1_555 1_555
C111 C112 1.395 1_555 1_555
C112 C107 1.376 1_555 1_555
C113 C107 1.498 1_555 1_555
C114 N6 1.491 1_555 1_555
C115 C114 1.531 1_555 1_555
C116 C115 1.379 1_555 1_555
C117 C116 1.362 1_555 1_555
C118 C117 1.404 1_555 1_555
C119 C118 1.371 1_555 1_555
C120 C115 1.405 1_555 1_555
N7 C127 1.488 1_555 1_555
C121 C122 1.359 1_555 1_555
C122 C123 1.416 1_555 1_555
C123 C124 1.476 1_555 1_555
C124 C125 1.269 1_555 1_555
C125 C126 1.371 1_555 1_555
C126 C121 1.350 1_555 1_555
C127 C121 1.496 1_555 1_555
C128 N7 1.488 1_555 1_555
C129 C128 1.503 1_555 1_555
C130 C129 1.420 1_555 1_555
C131 C130 1.383 1_555 1_555
C132 C131 1.371 1_555 1_555
C133 C132 1.326 1_555 1_555
C134 C129 1.375 1_555 1_555
N8 C141 1.517 1_555 1_555
C135 C136 1.397 1_555 1_555
C136 C137 1.361 1_555 1_555
C137 C138 1.275 1_555 1_555
C138 C139 1.439 1_555 1_555
C139 C140 1.368 1_555 1_555
C140 C135 1.400 1_555 1_555
C141 C135 1.502 1_555 1_555
C142 N8 1.502 1_555 1_555
C143 C142 1.469 1_555 1_555
C144 C143 1.368 1_555 1_555
C145 C144 1.407 1_555 1_555
C146 C145 1.380 1_555 1_555
C147 C146 1.352 1_555 1_555
C148 C143 1.379 1_555 1_555
O25 C149 1.575 1_555 1_555
C149 C150 1.112 1_555 1_555
C150 C151 1.661 1_555 1_555
C151 C152 1.193 1_555 1_555
C152 C153 1.426 1_555 1_555
C153 C154 1.774 1_555 1_555
C154 C149 1.403 1_555 1_555
C155 O25 1.030 1_555 1_555
H1 C3 0.930 1_555 1_555
H2 C5 0.929 1_555 1_555
H3 C6 0.929 1_555 1_555
H4 C12 0.929 1_555 1_555
H5 C14 0.932 1_555 1_555
H6 C15 0.930 1_555 1_555
H7 C22 0.930 1_555 1_555
H8 C23 0.930 1_555 1_555
H9 C24 0.930 1_555 1_555
H10 C30 0.930 1_555 1_555
H11 C32 0.930 1_555 1_555
H12 C33 0.930 1_555 1_555
H13 N1 0.900 1_555 1_555
H14 N1 0.899 1_555 1_555
H15 C38 0.929 1_555 1_555
H16 C39 0.929 1_555 1_555
H17 C40 0.931 1_555 1_555
H18 C41 0.929 1_555 1_555
H19 C42 0.930 1_555 1_555
H20 C43 0.971 1_555 1_555
H21 C43 0.970 1_555 1_555
H22 C44 0.971 1_555 1_555
H23 C44 0.970 1_555 1_555
H24 C46 0.931 1_555 1_555
H25 C47 0.930 1_555 1_555
H26 C48 0.930 1_555 1_555
H27 C49 0.930 1_555 1_555
H28 C50 0.931 1_555 1_555
H29 N2 0.901 1_555 1_555
H30 N2 0.899 1_555 1_555
H31 C52 0.930 1_555 1_555
H32 C53 0.931 1_555 1_555
H33 C54 0.930 1_555 1_555
H34 C55 0.930 1_555 1_555
H35 C56 0.930 1_555 1_555
H36 C57 0.970 1_555 1_555
H37 C57 0.970 1_555 1_555
H38 C58 0.970 1_555 1_555
H39 C58 0.970 1_555 1_555
H40 C60 0.929 1_555 1_555
H41 C61 0.928 1_555 1_555
H42 C62 0.930 1_555 1_555
H43 C63 0.930 1_555 1_555
H44 C64 0.930 1_555 1_555
H45 N3 0.900 1_555 1_555
H46 N3 0.900 1_555 1_555
H47 C66 0.930 1_555 1_555
H48 C67 0.930 1_555 1_555
H49 C68 0.930 1_555 1_555
H50 C69 0.929 1_555 1_555
H51 C70 0.931 1_555 1_555
H52 C71 0.969 1_555 1_555
H53 C71 0.971 1_555 1_555
H54 C72 0.970 1_555 1_555
H55 C72 0.970 1_555 1_555
H56 C74 0.931 1_555 1_555
H57 C75 0.930 1_555 1_555
H58 C76 0.929 1_555 1_555
H59 C77 0.930 1_555 1_555
H60 C78 0.930 1_555 1_555
H61 N4 0.900 1_555 1_555
H62 N4 0.900 1_555 1_555
H63 C80 0.931 1_555 1_555
H64 C81 0.929 1_555 1_555
H65 C82 0.931 1_555 1_555
H66 C83 0.931 1_555 1_555
H67 C84 0.930 1_555 1_555
H68 C85 0.970 1_555 1_555
H69 C85 0.971 1_555 1_555
H70 C86 0.970 1_555 1_555
H71 C86 0.971 1_555 1_555
H72 C88 0.931 1_555 1_555
H73 C89 0.929 1_555 1_555
H74 C90 0.930 1_555 1_555
H75 C91 0.930 1_555 1_555
H76 C92 0.930 1_555 1_555
H77 N5 0.900 1_555 1_555
H78 N5 0.900 1_555 1_555
H79 C94 0.930 1_555 1_555
H80 C95 0.931 1_555 1_555
H81 C96 0.929 1_555 1_555
H82 C97 0.930 1_555 1_555
H83 C98 0.929 1_555 1_555
H84 C99 0.971 1_555 1_555
H85 C99 0.969 1_555 1_555
H86 C100 0.970 1_555 1_555
H87 C100 0.970 1_555 1_555
H88 C102 0.930 1_555 1_555
H89 C103 0.930 1_555 1_555
H90 C104 0.931 1_555 1_555
H91 C105 0.931 1_555 1_555
H92 C106 0.929 1_555 1_555
H93 N6 0.899 1_555 1_555
H94 N6 0.900 1_555 1_555
H95 C108 0.931 1_555 1_555
H96 C109 0.930 1_555 1_555
H97 C110 0.930 1_555 1_555
H98 C111 0.931 1_555 1_555
H99 C112 0.930 1_555 1_555
H100 C113 0.969 1_555 1_555
H101 C113 0.970 1_555 1_555
H102 C114 0.970 1_555 1_555
H103 C114 0.971 1_555 1_555
H104 C116 0.930 1_555 1_555
H105 C117 0.930 1_555 1_555
H106 C118 0.930 1_555 1_555
H107 C119 0.930 1_555 1_555
H108 C120 0.931 1_555 1_555
H109 N7 0.900 1_555 1_555
H110 N7 0.900 1_555 1_555
H111 C122 0.931 1_555 1_555
H112 C123 0.930 1_555 1_555
H113 C124 0.930 1_555 1_555
H114 C125 0.930 1_555 1_555
H115 C126 0.930 1_555 1_555
H116 C127 0.969 1_555 1_555
H117 C127 0.971 1_555 1_555
H118 C128 0.970 1_555 1_555
H119 C128 0.971 1_555 1_555
H120 C130 0.930 1_555 1_555
H121 C131 0.930 1_555 1_555
H122 C132 0.930 1_555 1_555
H123 C133 0.929 1_555 1_555
H124 C134 0.930 1_555 1_555
H125 N8 0.900 1_555 1_555
H126 N8 0.901 1_555 1_555
H127 C136 0.929 1_555 1_555
H128 C137 0.931 1_555 1_555
H129 C138 0.930 1_555 1_555
H130 C139 0.931 1_555 1_555
H131 C140 0.930 1_555 1_555
H132 C141 0.970 1_555 1_555
H133 C141 0.970 1_555 1_555
H134 C142 0.970 1_555 1_555
H135 C142 0.970 1_555 1_555
H136 C144 0.929 1_555 1_555
H137 C145 0.931 1_555 1_555
H138 C146 0.930 1_555 1_555
H139 C147 0.930 1_555 1_555
H140 C148 0.930 1_555 1_555
H141 C150 0.929 1_555 1_555
H142 C151 0.932 1_555 1_555
H143 C152 0.930 1_555 1_555
H144 C153 0.930 1_555 1_555
H145 C154 0.931 1_555 1_555
H146 C155 0.952 1_555 1_555
H147 C155 0.960 1_555 1_555
H148 C155 0.961 1_555 1_555
H149 O15 0.863 1_555 1_555
H150 O20 0.901 1_555 1_555
H151 O3 0.910 1_555 1_555
H152 O8 0.900 1_555 1_555
C49 C50 1.383 1_555 1_555
C63 C64 1.450 1_555 1_555
C77 C78 1.340 1_555 1_555
C91 C92 1.301 1_555 1_555
C105 C106 1.512 1_555 1_555
C119 C120 1.368 1_555 1_555
C133 C134 1.388 1_555 1_555
C147 C148 1.390 1_555 1_555
#END

data_CSD_CIF_GOSPOT
_audit_creation_date 1999-09-08
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD GOSPOT
_database_code_depnum_ccdc_archive 'CCDC 101752'
_chemical_formula_sum 'C31.5 H44 Cl1 N2 O1.5 P1 Pd1'
_chemical_formula_moiety
;
C31 H42 Cl1 N2 O1 P1 Pd1,0.5(C1 H4 O1)
;
_journal_coden_Cambridge 580
_journal_volume 18
_journal_year 1999
_journal_page_first 225
_journal_name_full 'Polyhedron '
loop_
_publ_author_name
"O.Briel"
"A.Fehn"
"K.Polborn"
"W.Beck"
_chemical_name_systematic
;
trans-Chloro-(N-(9-(4'-(N,N-dimethylamino)phenyl)-2,7-dimethylnona-2,4,6,8-tet
raen-1-ylidene)-2-aminophenoxy-N,O)-triethylphosphine-palladium(ii) methanol 
solvate
;
_cell_volume   3389.572
_exptl_crystal_colour 'dark green'
_exptl_crystal_density_diffrn 1.269
_exptl_crystal_description 'plate'
_exptl_crystal_preparation 'n-pentane/dichloromethane/methanol'
_diffrn_ambient_temperature ?
_diffrn_special_details
;
The study was carried out at room temperature,in the range 283-303K

;
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.0381
_refine_ls_wR_factor_gt 0.0381
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 21/n'
_symmetry_Int_Tables_number 14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2-x,1/2+y,1/2-z
3 -x,-y,-z
4 -1/2+x,-1/2-y,-1/2+z
_cell_length_a 12.5445(7)
_cell_length_b 10.8081(8)
_cell_length_c 25.047(2)
_cell_angle_alpha 90
_cell_angle_beta 93.506(6)
_cell_angle_gamma 90
_cell_formula_units_Z 4
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
Cl 0.99
N 0.68
O 0.68
P 1.05
Pd 1.50
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Pd1 Pd 0.52631(3) 0.71935(3) 0.108930(13)
Cl1 Cl 0.56936(13) 0.79101(12) 0.02675(5)
P1 P 0.52204(11) 0.91459(12) 0.13778(6)
O1 O 0.4587(3) 0.6548(3) 0.17389(12)
N1 N 0.5240(3) 0.5269(4) 0.09051(14)
N2 N 1.4293(4) 0.2466(5) -0.3283(2)
C1 C 0.6529(5) 0.9782(6) 0.1572(3)
H1 H 0.6435(5) 1.0632(6) 0.1685(3)
H2 H 0.6822(5) 0.9325(6) 0.1880(3)
C2 C 0.7322(6) 0.9768(10) 0.1159(4)
H3 H 0.8009(6) 1.001(1) 0.1313(4)
H4 H 0.7091(6) 1.035(1) 0.0886(4)
H5 H 0.7370(6) 0.896(1) 0.1004(4)
C3 C 0.4595(5) 1.0257(5) 0.0919(3)
H6 H 0.4571(5) 1.1052(5) 0.1098(3)
H7 H 0.5034(5) 1.0350(5) 0.0616(3)
C4 C 0.3491(5) 0.9916(7) 0.0718(3)
H8 H 0.3211(5) 1.0546(7) 0.0478(3)
H9 H 0.3044(5) 0.9843(7) 0.1014(3)
H10 H 0.3507(5) 0.9140(7) 0.0532(3)
C5 C 0.4498(5) 0.9239(6) 0.1987(2)
H11 H 0.3844(5) 0.8764(6) 0.1933(2)
H12 H 0.4928(5) 0.8846(6) 0.2274(2)
C6 C 0.4215(8) 1.0502(8) 0.2165(4)
H13 H 0.3840(8) 1.0447(8) 0.2487(4)
H14 H 0.3768(8) 1.0897(8) 0.1891(4)
H15 H 0.4855(8) 1.0979(8) 0.2233(4)
C7 C 0.4075(4) 0.5504(4) 0.1609(2)
C8 C 0.3248(4) 0.5071(5) 0.1916(2)
H16 H 0.3068(4) 0.5508(5) 0.2218(2)
C9 C 0.2710(4) 0.4011(6) 0.1773(2)
H17 H 0.2163(4) 0.3739(6) 0.1979(2)
C10 C 0.2962(4) 0.3334(5) 0.1329(2)
H18 H 0.2584(4) 0.2619(5) 0.1235(2)
C11 C 0.3783(4) 0.3734(4) 0.1027(2)
H19 H 0.3956(4) 0.3284(4) 0.0728(2)
C12 C 0.4348(3) 0.4798(4) 0.1166(2)
C13 C 0.5743(4) 0.4584(4) 0.0586(2)
H20 H 0.5412(4) 0.3845(4) 0.0482(2)
C14 C 0.6765(4) 0.4828(5) 0.0370(2)
C15 C 0.7043(4) 0.4086(5) -0.0032(2)
H21 H 0.6545(4) 0.3489(5) -0.0144(2)
C16 C 0.8011(4) 0.4103(5) -0.0306(2)
H22 H 0.8555(4) 0.4639(5) -0.0186(2)
C17 C 0.8163(4) 0.3375(5) -0.0728(2)
H23 H 0.7606(4) 0.2848(5) -0.0839(2)
C18 C 0.9104(4) 0.3335(5) -0.1025(2)
H24 H 0.9666(4) 0.3844(5) -0.0904(2)
C19 C 0.9265(4) 0.2646(5) -0.1460(2)
C20 C 1.0274(4) 0.2703(5) -0.1708(2)
H25 H 1.0803(4) 0.3196(5) -0.1541(2)
C21 C 1.0520(4) 0.2116(5) -0.2154(2)
H26 H 1.0007(4) 0.1574(5) -0.2302(2)
C22 C 1.1496(4) 0.2223(5) -0.2437(2)
C23 C 1.1623(4) 0.1548(5) -0.2896(2)
H27 H 1.1075(4) 0.1023(5) -0.3020(2)
C24 C 1.2535(5) 0.1623(6) -0.3177(2)
H28 H 1.2589(5) 0.1148(6) -0.3484(2)
C25 C 1.3374(4) 0.2400(5) -0.3008(2)
C26 C 1.3247(4) 0.3099(5) -0.2553(2)
H29 H 1.3788(4) 0.3637(5) -0.2432(2)
C27 C 1.2331(4) 0.3013(5) -0.2272(2)
H30 H 1.2273(4) 0.3493(5) -0.1967(2)
C28 C 0.7501(4) 0.5802(5) 0.0608(2)
H31 H 0.7158(4) 0.6229(5) 0.0886(2)
H32 H 0.7672(4) 0.6381(5) 0.0335(2)
H33 H 0.8145(4) 0.5420(5) 0.0754(2)
C29 C 0.8407(5) 0.1846(7) -0.1718(3)
H34 H 0.8676(5) 0.1429(7) -0.2020(3)
H35 H 0.7807(5) 0.2350(7) -0.1835(3)
H36 H 0.8187(5) 0.1246(7) -0.1464(3)
C30 C 1.5081(5) 0.3394(7) -0.3155(3)
H37 H 1.5661(5) 0.3304(7) -0.3385(3)
H38 H 1.5345(5) 0.3301(7) -0.2789(3)
H39 H 1.4767(5) 0.4199(7) -0.3205(3)
C31 C 1.4475(6) 0.1734(9) -0.3727(3)
H40 H 1.5159(6) 0.1936(9) -0.3856(3)
H41 H 1.3927(6) 0.1885(9) -0.4004(3)
H42 H 1.4466(6) 0.0877(9) -0.3627(3)
O2 O 0.9136(6) 0.8276(9) -0.0130(3)
H43 H 0.9659(6) 0.7830(9) -0.0156(3)
C32 C 0.9406(6) 0.9222(9) 0.0072(3)
H44 H 0.9178(6) 0.9896(9) -0.0157(3)
H45 H 1.0170(6) 0.9236(9) 0.0127(3)
H46 H 0.9091(6) 0.9304(9) 0.0410(3)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Pd1 Cl1 2.294 1_555 1_555
P1 Pd1 2.232 1_555 1_555
O1 Pd1 2.006 1_555 1_555
N1 Pd1 2.130 1_555 1_555
N2 C25 1.380 1_555 1_555
C1 P1 1.818 1_555 1_555
H1 C1 0.971 1_555 1_555
H2 C1 0.969 1_555 1_555
C2 C1 1.478 1_555 1_555
H3 C2 0.959 1_555 1_555
H4 C2 0.961 1_555 1_555
H5 C2 0.959 1_555 1_555
C3 P1 1.808 1_555 1_555
H6 C3 0.970 1_555 1_555
H7 C3 0.970 1_555 1_555
C4 C3 1.491 1_555 1_555
H8 C4 0.960 1_555 1_555
H9 C4 0.960 1_555 1_555
H10 C4 0.960 1_555 1_555
C5 P1 1.824 1_555 1_555
H11 C5 0.970 1_555 1_555
H12 C5 0.970 1_555 1_555
C6 C5 1.486 1_555 1_555
H13 C6 0.960 1_555 1_555
H14 C6 0.959 1_555 1_555
H15 C6 0.961 1_555 1_555
C7 O1 1.329 1_555 1_555
C8 C7 1.409 1_555 1_555
H16 C8 0.931 1_555 1_555
C9 C8 1.366 1_555 1_555
H17 C9 0.931 1_555 1_555
C10 C9 1.384 1_555 1_555
H18 C10 0.929 1_555 1_555
C11 C10 1.384 1_555 1_555
H19 C11 0.930 1_555 1_555
C12 N1 1.424 1_555 1_555
C13 N1 1.283 1_555 1_555
H20 C13 0.930 1_555 1_555
C14 C13 1.446 1_555 1_555
C15 C14 1.350 1_555 1_555
H21 C15 0.929 1_555 1_555
C16 C15 1.431 1_555 1_555
H22 C16 0.931 1_555 1_555
C17 C16 1.341 1_555 1_555
H23 C17 0.931 1_555 1_555
C18 C17 1.434 1_555 1_555
H24 C18 0.930 1_555 1_555
C19 C18 1.345 1_555 1_555
C20 C19 1.445 1_555 1_555
H25 C20 0.930 1_555 1_555
C21 C20 1.337 1_555 1_555
H26 C21 0.930 1_555 1_555
C22 C21 1.456 1_555 1_555
C23 C22 1.379 1_555 1_555
H27 C23 0.930 1_555 1_555
C24 C23 1.382 1_555 1_555
H28 C24 0.930 1_555 1_555
C25 C24 1.392 1_555 1_555
C26 C25 1.385 1_555 1_555
H29 C26 0.930 1_555 1_555
C27 C22 1.394 1_555 1_555
H30 C27 0.930 1_555 1_555
C28 C14 1.500 1_555 1_555
H31 C28 0.959 1_555 1_555
H32 C28 0.961 1_555 1_555
H33 C28 0.960 1_555 1_555
C29 C19 1.496 1_555 1_555
H34 C29 0.959 1_555 1_555
H35 C29 0.960 1_555 1_555
H36 C29 0.961 1_555 1_555
C30 N2 1.431 1_555 1_555
H37 C30 0.960 1_555 1_555
H38 C30 0.961 1_555 1_555
H39 C30 0.960 1_555 1_555
C31 N2 1.395 1_555 1_555
H40 C31 0.960 1_555 1_555
H41 C31 0.960 1_555 1_555
H42 C31 0.960 1_555 1_555
O2 H43 0.820 1_555 1_555
C32 O2 1.181 1_555 1_555
H44 C32 0.960 1_555 1_555
H45 C32 0.960 1_555 1_555
H46 C32 0.960 1_555 1_555
C7 C12 1.406 1_555 1_555
C11 C12 1.384 1_555 1_555
C26 C27 1.387 1_555 1_555
#END

data_CSD_CIF_GOYNIT
_audit_creation_date 2014-12-08
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD GOYNIT
_database_code_depnum_ccdc_archive 'CCDC 999337'
_chemical_formula_sum 'C28 H44 N6 Zn1'
_chemical_formula_moiety
;
C28 H44 N6 Zn1
;
_journal_coden_Cambridge 580
_journal_volume 85
_journal_year 2015
_journal_page_first 15
_journal_name_full 'Polyhedron '
loop_
_publ_author_name
"Qiao Liu"
"Zhiqiang Guo"
"Hongfei Han"
"Hongbo Tong"
"Xuehong Wei"
_chemical_name_systematic
;
bis(2,5-bis(pyrrolidin-1-ylmethyl)-1H-pyrrol-1-yl)-zinc
;
_cell_volume   1374.832
_exptl_crystal_density_diffrn 1.277
_diffrn_ambient_temperature 200
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.0437
_refine_ls_wR_factor_gt 0.0437
_symmetry_cell_setting triclinic
_symmetry_space_group_name_H-M 'P -1'
_symmetry_Int_Tables_number 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,-z
_cell_length_a 10.0060(15)
_cell_length_b 11.514(2)
_cell_length_c 13.6743(19)
_cell_angle_alpha 77.627(4)
_cell_angle_beta 77.743(3)
_cell_angle_gamma 64.396(2)
_cell_formula_units_Z 2
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
N 0.68
Zn 1.22
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Zn1 Zn 0.82621(3) 0.68968(3) 0.74108(3)
N1 N 1.0303(3) 0.5655(2) 0.74476(18)
N2 N 0.7739(3) 0.5348(2) 0.83935(19)
N3 N 1.1892(2) 0.7212(2) 0.58042(17)
N4 N 0.6924(3) 0.8618(2) 0.77011(18)
N5 N 0.9218(3) 0.9219(2) 0.85320(19)
N6 N 0.7214(3) 0.7483(2) 0.60757(19)
C1 C 1.0436(3) 0.4428(3) 0.7903(2)
C2 C 1.1881(4) 0.3672(3) 0.8072(2)
H1 H 1.22680 0.27900 0.83760
C3 C 1.2683(3) 0.4463(3) 0.7703(2)
H2 H 1.37210 0.42070 0.77080
C4 C 1.1692(3) 0.5674(3) 0.7333(2)
C5 C 0.9054(4) 0.4164(3) 0.8101(3)
H3 H 0.89170 0.39270 0.74860
H4 H 0.91540 0.34280 0.86510
C6 C 0.6299(4) 0.5265(3) 0.8401(3)
H5 H 0.63120 0.44150 0.87540
H6 H 0.60730 0.53920 0.77060
C7 C 0.5175(4) 0.6364(4) 0.8972(3)
H7 H 0.43230 0.61560 0.93390
H8 H 0.47880 0.71830 0.85030
C8 C 0.6047(4) 0.6487(3) 0.9712(3)
H9 H 0.59730 0.73870 0.96300
H10 H 0.56590 0.62470 1.04190
C9 C 0.7652(4) 0.5546(3) 0.9443(2)
H11 H 0.83590 0.59210 0.94830
H12 H 0.78870 0.47140 0.99040
C10 C 1.1917(3) 0.6887(3) 0.6894(2)
H13 H 1.11220 0.76180 0.72280
H14 H 1.28890 0.67890 0.70420
C11 C 1.3189(3) 0.6327(3) 0.5213(2)
H15 H 1.31110 0.54890 0.52520
H16 H 1.41280 0.61570 0.54570
C12 C 1.3137(4) 0.7042(3) 0.4137(2)
H17 H 1.26580 0.67370 0.37430
H18 H 1.41570 0.69070 0.37890
C13 C 1.2207(4) 0.8476(3) 0.4259(3)
H19 H 1.27680 0.90130 0.39170
H20 H 1.12560 0.88100 0.39760
C14 C 1.1918(3) 0.8485(3) 0.5397(2)
H21 H 1.27270 0.85870 0.56320
H22 H 1.09500 0.91950 0.55960
C15 C 0.6720(4) 0.9442(3) 0.8364(2)
C16 C 0.5456(4) 1.0535(4) 0.8212(3)
H23 H 0.50550 1.12580 0.85740
C17 C 0.4846(4) 1.0407(3) 0.7420(3)
H24 H 0.39700 1.10220 0.71420
C18 C 0.5775(3) 0.9215(3) 0.7133(2)
C19 C 0.7859(4) 0.9075(3) 0.9058(2)
H25 H 0.74200 0.96300 0.96040
H26 H 0.81160 0.81600 0.93740
C20 C 0.9034(4) 1.0571(3) 0.8282(2)
H27 H 0.85660 1.10350 0.88790
H28 H 0.84090 1.10290 0.77310
C21 C 1.0618(4) 1.0477(4) 0.7946(3)
H29 H 1.07280 1.12240 0.81130
H30 H 1.08980 1.04510 0.72090
C22 C 1.1572(4) 0.9210(4) 0.8536(3)
H31 H 1.23510 0.86280 0.80730
H32 H 1.20650 0.93780 0.90140
C23 C 1.0498(4) 0.8608(3) 0.9102(3)
H33 H 1.09600 0.76530 0.91100
H34 H 1.01890 0.88000 0.98070
C24 C 0.5724(2) 0.8508(2) 0.63605(17)
H35 H 0.49990 0.81060 0.66300
H36 H 0.53770 0.91320 0.57520
C25 C 0.7127(2) 0.6457(2) 0.55823(17)
H37 H 0.70090 0.57470 0.60970
H38 H 0.62750 0.68450 0.51880
C26 C 0.8597(2) 0.5951(2) 0.49247(17)
H39 H 0.82900 0.59720 0.44500
H40 H 0.93150 0.51620 0.52870
C27 C 0.9187(8) 0.7017(7) 0.4662(5)
H41 H 0.985(8) 0.679(7) 0.486(6)
C28 C 0.8138(4) 0.8063(3) 0.5299(2)
H42 H 0.87270 0.83270 0.56360
H43 H 0.74940 0.88380 0.48800
H44 H 0.9142(4) 0.7371(3) 0.3931(2)
C29? C 0.7176(10) 0.6995(7) 0.4545(5)
C30? C 0.7992(10) 0.7906(8) 0.4357(5)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Zn1 N1 1.925 1_555 1_555
N1 C1 1.377 1_555 1_555
N2 Zn1 2.177 1_555 1_555
N3 C10 1.460 1_555 1_555
N4 Zn1 1.922 1_555 1_555
N5 C19 1.457 1_555 1_555
N6 Zn1 2.136 1_555 1_555
C1 C2 1.367 1_555 1_555
C2 H1 0.950 1_555 1_555
C3 C2 1.411 1_555 1_555
H2 C3 0.950 1_555 1_555
C4 N1 1.374 1_555 1_555
C5 N2 1.486 1_555 1_555
H3 C5 0.990 1_555 1_555
H4 C5 0.990 1_555 1_555
C6 N2 1.482 1_555 1_555
H5 C6 0.990 1_555 1_555
H6 C6 0.989 1_555 1_555
C7 C6 1.515 1_555 1_555
H7 C7 0.990 1_555 1_555
H8 C7 0.991 1_555 1_555
C8 C7 1.532 1_555 1_555
H9 C8 0.990 1_555 1_555
H10 C8 0.990 1_555 1_555
C9 N2 1.480 1_555 1_555
H11 C9 0.990 1_555 1_555
H12 C9 0.990 1_555 1_555
C10 C4 1.489 1_555 1_555
H13 C10 0.991 1_555 1_555
H14 C10 0.989 1_555 1_555
C11 N3 1.463 1_555 1_555
H15 C11 0.991 1_555 1_555
H16 C11 0.989 1_555 1_555
C12 C11 1.524 1_555 1_555
H17 C12 0.990 1_555 1_555
H18 C12 0.990 1_555 1_555
C13 C12 1.531 1_555 1_555
H19 C13 0.990 1_555 1_555
H20 C13 0.990 1_555 1_555
C14 N3 1.462 1_555 1_555
H21 C14 0.991 1_555 1_555
H22 C14 0.990 1_555 1_555
C15 N4 1.373 1_555 1_555
C16 C15 1.360 1_555 1_555
H23 C16 0.950 1_555 1_555
C17 C16 1.412 1_555 1_555
H24 C17 0.951 1_555 1_555
C18 N4 1.366 1_555 1_555
C19 C15 1.500 1_555 1_555
H25 C19 0.991 1_555 1_555
H26 C19 0.990 1_555 1_555
C20 N5 1.458 1_555 1_555
H27 C20 0.990 1_555 1_555
H28 C20 0.991 1_555 1_555
C21 C20 1.516 1_555 1_555
H29 C21 0.990 1_555 1_555
H30 C21 0.990 1_555 1_555
C22 C21 1.520 1_555 1_555
H31 C22 0.989 1_555 1_555
H32 C22 0.991 1_555 1_555
C23 N5 1.467 1_555 1_555
H33 C23 0.990 1_555 1_555
H34 C23 0.990 1_555 1_555
C24 N6 1.482 1_555 1_555
H35 C24 0.990 1_555 1_555
H36 C24 0.990 1_555 1_555
C25 N6 1.521 1_555 1_555
H37 C25 0.990 1_555 1_555
H38 C25 0.990 1_555 1_555
C26 C25 1.495 1_555 1_555
H39 C26 0.767 1_555 1_555
H40 C26 0.990 1_555 1_555
C27 C26 1.527 1_555 1_555
H41 C27 0.691 1_555 1_555
C28 N6 1.497 1_555 1_555
H42 C28 0.991 1_555 1_555
H43 C28 0.990 1_555 1_555
H44 C27 0.998 1_555 1_555
C1 C5 1.499 1_555 1_555
C3 C4 1.378 1_555 1_555
C8 C9 1.518 1_555 1_555
C13 C14 1.523 1_555 1_555
C17 C18 1.369 1_555 1_555
C18 C24 1.486 1_555 1_555
C22 C23 1.515 1_555 1_555
C27 C28 1.510 1_555 1_555
#END

data_CSD_CIF_GUDKAS
_audit_creation_date 2010-04-22
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD GUDKAS
_database_code_depnum_ccdc_archive 'CCDC 671990'
_chemical_formula_sum 'C18 H12 O2'
_chemical_formula_moiety
;
C18 H12 O2
;
_journal_coden_Cambridge 392
_journal_volume 79
_journal_year 2009
_journal_page_first 451
_journal_name_full 'Heterocycles '
loop_
_publ_author_name
"A.Ohta"
"S.Kuroda"
"Nguyen Chung Thanh"
"K.Terasawa"
"K.Fujimori"
"K.Nakajima"
"M.Oda"
_chemical_name_systematic
;
1,3-bis(2-Furyl)azulene
;
_chemical_melting_point 398.15
_cell_volume   1243.535
_exptl_crystal_density_diffrn 1.39
_exptl_special_details
;
Melting point range 398.15-399.15K

;
_exptl_crystal_description 'prismatic'
_diffrn_ambient_temperature 203.2
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.0436
_refine_ls_wR_factor_gt 0.0436
_symmetry_cell_setting orthorhombic
_symmetry_space_group_name_H-M 'P b c n'
_symmetry_Int_Tables_number 60
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2-x,1/2-y,1/2+z
3 1/2+x,1/2-y,-z
4 -x,y,1/2-z
5 -x,-y,-z
6 -1/2+x,-1/2+y,-1/2-z
7 -1/2-x,-1/2+y,z
8 x,-y,-1/2+z
_cell_length_a 12.851(4)
_cell_length_b 9.868(4)
_cell_length_c 9.806(5)
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
O 0.68
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
O1 O 0.8146(1) 0.2375(1) 0.4810(1)
C1 C 1.00000 0.3462(2) 0.75000
C2 C 0.9430(1) 0.2657(1) 0.6594(1)
C3 C 0.9623(1) 0.1282(2) 0.6920(1)
C4 C 0.9185(1) 0.0158(2) 0.6295(2)
C5 C 0.9339(2) -0.1210(2) 0.6562(2)
C6 C 1.00000 -0.1814(3) 0.75000
C7 C 0.8780(1) 0.3226(2) 0.5533(1)
C8 C 0.8661(1) 0.4499(2) 0.5045(2)
C9 C 0.7930(1) 0.4435(2) 0.3960(2)
C10 C 0.7649(2) 0.3153(2) 0.3853(2)
H1 H 1.00000 0.442(3) 0.75000
H2 H 0.867(2) 0.037(2) 0.555(2)
H3 H 0.892(2) -0.182(2) 0.600(2)
H4 H 1.00000 -0.284(3) 0.75000
H5 H 0.904(2) 0.527(2) 0.539(2)
H6 H 0.769(2) 0.519(2) 0.341(2)
H7 H 0.716(2) 0.265(3) 0.324(2)
C11 C 1.0570(1) 0.2657(1) 0.8406(1)
C12 C 1.0377(1) 0.1282(2) 0.8080(1)
C13 C 1.0661(2) -0.1210(2) 0.8438(2)
C14 C 1.1220(1) 0.3226(2) 0.9467(1)
C15 C 1.0815(1) 0.0158(2) 0.8705(2)
H8 H 1.108(2) -0.182(2) 0.900(2)
O2 O 1.1854(1) 0.2375(1) 1.0190(1)
C16 C 1.1339(1) 0.4499(2) 0.9955(2)
H9 H 1.133(2) 0.037(2) 0.945(2)
C17 C 1.2351(2) 0.3153(2) 1.1147(2)
C18 C 1.2070(1) 0.4434(2) 1.1040(2)
H10 H 1.096(2) 0.527(2) 0.961(2)
H11 H 1.284(2) 0.265(3) 1.176(2)
H12 H 1.231(2) 0.519(2) 1.159(2)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
O1 C7 1.368 1_555 1_555
C1 C2 1.399 1_555 1_555
C2 C3 1.416 1_555 1_555
C3 C4 1.387 1_555 1_555
C4 C5 1.389 1_555 1_555
C5 C6 1.387 1_555 1_555
C6 H4 1.012 1_555 1_555
C7 C2 1.448 1_555 1_555
C8 C7 1.353 1_555 1_555
C9 C8 1.421 1_555 1_555
C10 O1 1.370 1_555 1_555
H1 C1 0.945 1_555 1_555
H2 C4 1.008 1_555 1_555
H3 C5 0.978 1_555 1_555
H5 C8 0.965 1_555 1_555
H6 C9 0.970 1_555 1_555
H7 C10 1.001 1_555 1_555
C11 C1 1.399 1_555 1_555
C12 C3 1.494 1_555 1_555
C13 C6 1.387 1_555 1_555
C14 C11 1.448 1_555 1_555
C15 C12 1.387 1_555 1_555
H8 C13 0.978 1_555 1_555
O2 C14 1.368 1_555 1_555
C16 C14 1.353 1_555 1_555
H9 C15 1.008 1_555 1_555
C17 O2 1.370 1_555 1_555
C18 C16 1.421 1_555 1_555
H10 C16 0.965 1_555 1_555
H11 C17 1.001 1_555 1_555
H12 C18 0.971 1_555 1_555
C9 C10 1.320 1_555 1_555
C11 C12 1.416 1_555 1_555
C13 C15 1.389 1_555 1_555
C17 C18 1.319 1_555 1_555
#END

data_CSD_CIF_GUHCAO
_audit_creation_date 2010-04-07
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD GUHCAO
_database_code_depnum_ccdc_archive 'CCDC 720604'
_chemical_formula_sum 'C22 H20 Br1 Cl1 I1 N3 O2'
_chemical_formula_moiety
;
C21 H16 Cl1 I1 N3 O1 1+,Br1 1-,C1 H4 O1
;
_journal_coden_Cambridge 24
_journal_volume 50
_journal_year 2009
_journal_page_first 4619
_journal_name_full 'Tetrahedron Lett. '
loop_
_publ_author_name
"P.Paira"
"R.Paira"
"A.Hazra"
"S.Naskar"
"K.B.Sahu"
"P.Saha"
"S.Mondal"
"A.Maity"
"S.Banerjee"
"N.B.Mondal"
_chemical_name_systematic
;
4-Chloro-6-iodo-11,12-dimethyl-8,15-dihydroquino(8',1':2,3,4)(1,4)oxazocino(6,
7-b)quinoxalin-16-ium bromide methanol solvate
;
_cell_volume   2055.294
_exptl_crystal_colour 'brown'
_exptl_special_details
;
The anion was not located crystallographically

;
_exptl_crystal_description 'rectangular'
_diffrn_ambient_temperature 296
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.0317
_refine_ls_wR_factor_gt 0.0317
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 21/n'
_symmetry_Int_Tables_number 14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2-x,1/2+y,1/2-z
3 -x,-y,-z
4 -1/2+x,-1/2-y,-1/2+z
_cell_length_a 12.694(2)
_cell_length_b 8.9727(14)
_cell_length_c 18.238(3)
_cell_angle_alpha 90
_cell_angle_beta 98.347(9)
_cell_angle_gamma 90
_cell_formula_units_Z 4
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
Cl 0.99
I 1.40
N 0.68
O 0.37
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
O1 O 0.2821(2) 0.5096(3) 0.35847(15)
C1 C 0.2388(4) 0.4695(6) 0.4220(3)
H1 H 0.29320 0.47440 0.46440
H2 H 0.21140 0.36980 0.41650
H3 H 0.18220 0.53690 0.42860
I1 I 0.56590(2) 0.90502(3) 0.114372(15)
Cl1 Cl 0.39825(9) 0.32470(11) 0.06431(6)
N1 N 0.4537(2) 0.5332(3) 0.32743(16)
N2 N 0.3758(2) 0.9765(3) 0.40691(16)
N3 N 0.4483(2) 0.7228(3) 0.48848(16)
O2 O 0.52322(18) 0.8110(2) 0.27482(13)
C2 C 0.3792(3) 0.4294(4) 0.3505(2)
H4 H 0.34920 0.43980 0.39390
C3 C 0.3553(3) 0.3046(4) 0.2983(2)
H5 H 0.32550 0.21790 0.31420
C4 C 0.3753(3) 0.3131(4) 0.2289(2)
H6 H 0.35920 0.23230 0.19730
C5 C 0.4216(3) 0.4452(4) 0.2017(2)
C6 C 0.4337(3) 0.4674(4) 0.1287(2)
C7 C 0.4754(3) 0.5957(4) 0.1028(2)
H7 H 0.48380 0.60590 0.05330
C8 C 0.5040(3) 0.7076(4) 0.15281(19)
C9 C 0.4945(2) 0.6942(4) 0.22677(19)
C10 C 0.4367(3) 0.8909(4) 0.2982(2)
H8 H 0.37110 0.86000 0.26790
H9 H 0.44620 0.99640 0.28940
C11 C 0.4259(3) 0.8686(4) 0.37774(19)
C12 C 0.3585(3) 0.9593(4) 0.4786(2)
C13 C 0.3018(3) 1.0685(4) 0.5121(3)
H10 H 0.27890 1.15360 0.48550
C14 C 0.2796(3) 1.0530(5) 0.5823(2)
C15 C 0.3140(3) 0.9210(5) 0.6239(2)
C16 C 0.3708(3) 0.8163(4) 0.5917(2)
H11 H 0.39480 0.73210 0.61880
C17 C 0.3942(3) 0.8313(4) 0.51904(19)
C18 C 0.4636(3) 0.7390(4) 0.41953(18)
C19 C 0.5201(3) 0.6137(4) 0.3871(2)
H12 H 0.58180 0.65360 0.36800
H13 H 0.54560 0.54380 0.42630
C20 C 0.4570(3) 0.5598(4) 0.25323(19)
C21 C 0.2904(4) 0.8987(6) 0.7005(3)
H14 H 0.31960 0.80510 0.71920
H15 H 0.21480 0.89830 0.70020
H16 H 0.32170 0.97810 0.73160
C22 C 0.2168(4) 1.1699(6) 0.6166(3)
H17 H 0.20400 1.25330 0.58360
H18 H 0.25640 1.20230 0.66270
H19 H 0.15000 1.12850 0.62550
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
O1 C1 1.400 1_555 1_555
C1 H1 0.960 1_555 1_555
H2 C1 0.960 1_555 1_555
H3 C1 0.960 1_555 1_555
I1 C8 2.099 1_555 1_555
Cl1 C6 1.751 1_555 1_555
N1 C2 1.433 1_555 1_555
N2 C11 1.313 1_555 1_555
N3 C17 1.357 1_555 1_555
O2 C9 1.381 1_555 1_555
C2 H4 0.932 1_555 1_555
C3 C2 1.473 1_555 1_555
H5 C3 0.930 1_555 1_555
C4 C3 1.329 1_555 1_555
H6 C4 0.930 1_555 1_555
C5 C4 1.443 1_555 1_555
C6 C5 1.377 1_555 1_555
C7 C6 1.379 1_555 1_555
H7 C7 0.929 1_555 1_555
C8 C7 1.370 1_555 1_555
C9 C8 1.377 1_555 1_555
C10 O2 1.428 1_555 1_555
H8 C10 0.971 1_555 1_555
H9 C10 0.971 1_555 1_555
C11 C10 1.490 1_555 1_555
C12 N2 1.366 1_555 1_555
C13 C12 1.407 1_555 1_555
H10 C13 0.928 1_555 1_555
C14 C13 1.357 1_555 1_555
C15 C14 1.440 1_555 1_555
C16 C15 1.368 1_555 1_555
H11 C16 0.930 1_555 1_555
C17 C12 1.404 1_555 1_555
C18 N3 1.308 1_555 1_555
C19 N1 1.466 1_555 1_555
H12 C19 0.971 1_555 1_555
H13 C19 0.971 1_555 1_555
C20 N1 1.381 1_555 1_555
C21 C15 1.484 1_555 1_555
H14 C21 0.960 1_555 1_555
H15 C21 0.959 1_555 1_555
H16 C21 0.960 1_555 1_555
C22 C14 1.507 1_555 1_555
H17 C22 0.959 1_555 1_555
H18 C22 0.960 1_555 1_555
H19 C22 0.961 1_555 1_555
C5 C20 1.421 1_555 1_555
C9 C20 1.407 1_555 1_555
C11 C18 1.434 1_555 1_555
C16 C17 1.406 1_555 1_555
C18 C19 1.500 1_555 1_555
#END

data_CSD_CIF_GURROB
_audit_creation_date 2010-10-03
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD GURROB
_database_code_depnum_ccdc_archive 'CCDC 742159'
_chemical_formula_sum 'C40 H54 O7'
_chemical_formula_moiety
;
C38 H44 O6,2(C1 H4),H2 O1
;
_journal_coden_Cambridge 1220
_journal_volume 16
_journal_year 2010
_journal_page_first 2371
_journal_name_full 'Chem.-Eur.J. '
loop_
_publ_author_name
"C.Tedesco"
"L.Erra"
"M.Brunelli"
"V.Cipolletti"
"C.Gaeta"
"A.N.Fitch"
"J.L.Atwood"
"P.Neri"
_chemical_name_systematic
;
5,23,25,26-tetrahydroxy-27,28-dimethoxy-11,17-di-t-butyl-calix(4)arene 
dimethane monohydrate
;
_cell_volume  47609.540
_exptl_special_details
;
powder data

;
_diffrn_ambient_temperature 223
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.047
_refine_ls_wR_factor_gt 0.047
_symmetry_cell_setting cubic
_symmetry_space_group_name_H-M 'P n 3 n'
_symmetry_Int_Tables_number 222
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2-y,x,z
3 x,1/2-y,1/2-z
4 z,x,y
5 1/2-x,1/2-y,z
6 y,x,1/2-z
7 1/2-x,z,y
8 y,1/2-x,z
9 1/2-x,y,1/2-z
10 1/2-z,1/2-x,y
11 1/2-y,1/2-x,1/2-z
12 x,1/2-z,y
13 z,1/2-x,1/2-y
14 1/2-x,1/2-z,1/2-y
15 1/2-z,x,1/2-y
16 x,z,1/2-y
17 y,z,x
18 z,1/2-y,x
19 1/2-z,y,x
20 z,y,1/2-x
21 y,1/2-z,1/2-x
22 1/2-z,1/2-y,1/2-x
23 1/2-y,z,1/2-x
24 1/2-y,1/2-z,x
25 -x,-y,-z
26 -1/2+y,-x,-z
27 -x,-1/2+y,-1/2+z
28 -z,-x,-y
29 -1/2+x,-1/2+y,-z
30 -y,-x,-1/2+z
31 -1/2+x,-z,-y
32 -y,-1/2+x,-z
33 -1/2+x,-y,-1/2+z
34 -1/2+z,-1/2+x,-y
35 -1/2+y,-1/2+x,-1/2+z
36 -x,-1/2+z,-y
37 -z,-1/2+x,-1/2+y
38 -1/2+x,-1/2+z,-1/2+y
39 -1/2+z,-x,-1/2+y
40 -x,-z,-1/2+y
41 -y,-z,-x
42 -z,-1/2+y,-x
43 -1/2+z,-y,-x
44 -z,-y,-1/2+x
45 -y,-1/2+z,-1/2+x
46 -1/2+z,-1/2+y,-1/2+x
47 -1/2+y,-z,-1/2+x
48 -1/2+y,-1/2+z,-x
_cell_length_a 36.2436(4)
_cell_length_b 36.2436(4)
_cell_length_c 36.2436(4)
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 48
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
O 0.68
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C 0.93932 0.12567 0.37460
H1 H 0.95251 0.10717 0.36072
H2 H 0.91575 0.12949 0.36282
C2 C 0.93268 0.11128 0.41335
C3 C 0.95998 0.08919 0.43010
H3 H 0.98121 0.08295 0.41740
C4 C 0.95477 0.07718 0.46504
C5 C 0.92505 0.08720 0.48574
H4 H 0.92315 0.07963 0.50999
C6 C 0.89760 0.10877 0.47053
C7 C 0.90217 0.11952 0.43333
C8 C 0.86517 0.12092 0.49249
H5 H 0.85871 0.10165 0.50965
H6 H 0.84443 0.12414 0.47606
C9 C 0.87127 0.15654 0.51228
C10 C 0.86813 0.19091 0.49652
C11 C 0.87324 0.22300 0.51568
C12 C 0.88257 0.22159 0.55115
H7 H 0.88602 0.24324 0.56410
C13 C 0.88737 0.18781 0.56940
C14 C 0.88135 0.15585 0.55030
H8 H 0.88375 0.13339 0.56226
C15 C 0.87034 0.26071 0.49750
H9 H 0.84927 0.26092 0.48113
H10 H 0.86622 0.27911 0.51623
C16 C 0.90262 0.27172 0.47459
C17 C 0.90280 0.26716 0.43662
C18 C 0.93389 0.27368 0.41552
C19 C 0.96444 0.28864 0.43293
H11 H 0.98529 0.29365 0.41913
C20 C 0.96499 0.29653 0.47080
C21 C 0.93449 0.28670 0.49071
H12 H 0.93484 0.29017 0.51596
C22 C 0.93606 0.26472 0.37505
H13 H 0.94956 0.28391 0.36253
H14 H 0.91144 0.26428 0.36485
C23 C 0.95338 0.22714 0.36993
C24 C 0.93250 0.19524 0.37206
C25 C 0.94942 0.15997 0.36936
C26 C 0.98544 0.15845 0.36396
H15 H 0.99646 0.13548 0.36191
C27 C 1.00797 0.18953 0.36114
C28 C 0.99053 0.22346 0.36414
H16 H 1.00484 0.24450 0.36217
C29 C 0.99681 0.31689 0.48785
C30 C 1.04935 0.18612 0.35208
O1 O 0.98082 0.05367 0.48053
H17 H 0.99715 0.04962 0.46565
O2 O 0.87406 0.13790 0.41555
H18 H 0.85528 0.13661 0.42780
O3 O 0.85716 0.19134 0.45969
H19 H 0.86177 0.17149 0.45017
O4 O 0.89623 0.18812 0.60536
H20 H 0.90233 0.20891 0.61147
O5 O 0.87095 0.25494 0.42008
O6 O 0.89599 0.19722 0.37810
C31 C 0.86174 0.27483 0.38684
H21 H 0.85733 0.30012 0.39258
H22 H 0.84010 0.26445 0.37608
H23 H 0.88168 0.27317 0.36965
C32 C 0.87360 0.19410 0.34616
H24 H 0.85777 0.21514 0.34446
H25 H 0.88883 0.19286 0.32469
H26 H 0.85900 0.17231 0.34768
C33 C 0.98924 0.32536 0.52785
H27 H 0.98535 0.30296 0.54108
H28 H 0.96769 0.34046 0.52981
H29 H 1.00973 0.33820 0.53824
C34 C 1.00222 0.35434 0.47450
H30 H 1.00832 0.35382 0.44884
H31 H 1.02182 0.36582 0.48791
H32 H 0.98010 0.36819 0.47792
C35 C 1.02943 0.29479 0.48444
H33 H 1.02588 0.27187 0.49684
H34 H 1.04980 0.30750 0.49522
H35 H 1.03453 0.29038 0.45899
C36 C 1.07149 0.21646 0.36855
H36 H 1.06257 0.23965 0.35986
H37 H 1.09681 0.21365 0.36162
H38 H 1.06953 0.21565 0.39479
C37 C 1.05691 0.19750 0.31365
H39 H 1.05163 0.22322 0.31086
H40 H 1.04171 0.18368 0.29710
H41 H 1.08224 0.19327 0.30791
C38 C 1.06104 0.14972 0.35973
H42 H 1.04782 0.13277 0.34443
H43 H 1.05627 0.14400 0.38506
H44 H 1.08680 0.14743 0.35493
C39 C 0.29704 0.30820 0.72494
H45 H 0.29991 0.33778 0.72319
H46 H 0.28990 0.29721 0.69821
H47 H 0.32270 0.29615 0.73406
H48 H 0.27553 0.30134 0.74435
C40 C 0.75025 0.30081 0.07176
H49 H 0.73296 0.32101 0.05837
H50 H 0.75550 0.27818 0.05314
H51 H 0.77609 0.31334 0.07962
H52 H 0.73657 0.29044 0.09609
O7 O 0.94889 -0.05111 0.55111
H53? H 0.98991 0.35154 0.53157
H54? H 1.00765 0.31395 0.54287
H55? H 0.96546 0.31612 0.53446
H56? H 0.99849 0.37140 0.49432
H57? H 0.98495 0.35939 0.45524
H58? H 1.02676 0.35690 0.46519
H59? H 1.04761 0.30799 0.47053
H60? H 1.02360 0.27223 0.47201
H61? H 1.03902 0.28938 0.50844
H62? H 1.09008 0.20627 0.38430
H63? H 1.05573 0.23224 0.38260
H64? H 1.08309 0.23040 0.34937
H65? H 1.06552 0.17683 0.29973
H66? H 1.07530 0.21645 0.31344
H67? H 1.03480 0.20689 0.30269
H68? H 1.07945 0.15011 0.37857
H69? H 1.07103 0.13884 0.33781
H70? H 1.04041 0.13539 0.36804
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
C1 H1 0.965 1_555 1_555
H2 C1 0.965 1_555 1_555
C2 C1 1.517 1_555 1_555
C3 C2 1.410 1_555 1_555
H3 C3 0.925 1_555 1_555
C4 C3 1.352 1_555 1_555
C5 C4 1.362 1_555 1_555
H4 C5 0.923 1_555 1_555
C6 C5 1.380 1_555 1_555
C7 C2 1.355 1_555 1_555
C8 C6 1.486 1_555 1_555
H5 C8 0.964 1_555 1_555
H6 C8 0.966 1_555 1_555
C9 C8 1.493 1_555 1_555
C10 C9 1.375 1_555 1_555
C11 C10 1.367 1_555 1_555
C12 C11 1.330 1_555 1_555
H7 C12 0.923 1_555 1_555
C13 C12 1.402 1_555 1_555
C14 C9 1.426 1_555 1_555
H8 C14 0.926 1_555 1_555
C15 C11 1.521 1_555 1_555
H9 C15 0.967 1_555 1_555
H10 C15 0.963 1_555 1_555
C16 C15 1.489 1_555 1_555
C17 C16 1.386 1_555 1_555
C18 C17 1.382 1_555 1_555
C19 C18 1.385 1_555 1_555
H11 C19 0.924 1_555 1_555
C20 C19 1.402 1_555 1_555
C21 C16 1.404 1_555 1_555
H12 C21 0.924 1_555 1_555
C22 C18 1.504 1_555 1_555
H13 C22 0.964 1_555 1_555
H14 C22 0.966 1_555 1_555
C23 C22 1.511 1_555 1_555
C24 C23 1.384 1_555 1_555
C25 C1 1.310 1_555 1_555
C26 C25 1.321 1_555 1_555
H15 C26 0.926 1_555 1_555
C27 C26 1.395 1_555 1_555
C28 C23 1.369 1_555 1_555
H16 C28 0.925 1_555 1_555
C29 C20 1.502 1_555 1_555
C30 C27 1.540 1_555 1_555
O1 C4 1.390 1_555 1_555
H17 O1 0.814 1_555 1_555
O2 C7 1.377 1_555 1_555
H18 O2 0.814 1_555 1_555
O3 C10 1.393 1_555 1_555
H19 O3 0.815 1_555 1_555
O4 C13 1.342 1_555 1_555
H20 O4 0.816 1_555 1_555
O5 C17 1.374 1_555 1_555
O6 C24 1.343 1_555 1_555
C31 O5 1.443 1_555 1_555
H21 C31 0.953 1_555 1_555
H22 C31 0.953 1_555 1_555
H23 C31 0.956 1_555 1_555
C32 O6 1.418 1_555 1_555
H24 C32 0.956 1_555 1_555
H25 C32 0.955 1_555 1_555
H26 C32 0.952 1_555 1_555
C33 C29 1.507 1_555 1_555
H27 C33 0.953 1_555 1_555
H28 C33 0.956 1_555 1_555
H29 C33 0.954 1_555 1_555
C34 C29 1.454 1_555 1_555
H30 C34 0.956 1_555 1_555
H31 C34 0.956 1_555 1_555
H32 C34 0.954 1_555 1_555
C35 C29 1.433 1_555 1_555
H33 C35 0.953 1_555 1_555
H34 C35 0.954 1_555 1_555
H35 C35 0.954 1_555 1_555
C36 C30 1.486 1_555 1_555
H36 C36 0.954 1_555 1_555
H37 C36 0.957 1_555 1_555
H38 C36 0.954 1_555 1_555
C37 C30 1.478 1_555 1_555
H39 C37 0.957 1_555 1_555
H40 C37 0.956 1_555 1_555
H41 C37 0.954 1_555 1_555
C38 C30 1.413 1_555 1_555
H42 C38 0.956 1_555 1_555
H43 C38 0.957 1_555 1_555
H44 C38 0.953 1_555 1_555
C39 H45 1.079 1_555 1_555
H46 C39 1.079 1_555 1_555
H47 C39 1.079 1_555 1_555
H48 C39 1.079 1_555 1_555
C40 H49 1.079 1_555 1_555
H50 C40 1.079 1_555 1_555
H51 C40 1.079 1_555 1_555
H52 C40 1.079 1_555 1_555
C6 C7 1.413 1_555 1_555
C13 C14 1.367 1_555 1_555
C20 C21 1.367 1_555 1_555
C24 C25 1.421 1_555 1_555
C27 C28 1.387 1_555 1_555
#END

data_CSD_CIF_HEYXUF
_audit_creation_date 2007-07-25
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD HEYXUF
_database_code_depnum_ccdc_archive 'CCDC 645088'
_chemical_formula_sum 'C24.66 H26.99 Cl1 N3.33 O4 U1'
_chemical_formula_moiety
;
C4 H12 N1 1+,C20 H14 Cl1 N2 O4 U1 1-,0.33(C2 H3 N1)
;
_journal_coden_Cambridge 4
_journal_volume 129
_journal_year 2007
_journal_page_first 3641
_journal_name_full 'J.Am.Chem.Soc. '
loop_
_publ_author_name
"M.Cametti"
"M.Nissinen"
"A.D.Cort"
"L.Mandolini"
"K.Rissanen"
_chemical_name_systematic
;
Tetramethylammonium 
(chloro-(N,N'-phenylene-bis(salicylideneaminato))-dioxo-uranium) acetonitrile 
solvate
;
_cell_volume  11380.043
_exptl_crystal_colour 'pale orange'
_exptl_crystal_density_diffrn 1.859
_exptl_crystal_description 'diamond'
_diffrn_ambient_temperature 173
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.0499
_refine_ls_wR_factor_gt 0.0499
_symmetry_cell_setting rhombohedral
_symmetry_space_group_name_H-M 'R -3'
_symmetry_Int_Tables_number 148
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -y,x-y,z
3 -x+y,-x,z
4 2/3+x,1/3+y,1/3+z
5 2/3-y,1/3+x-y,1/3+z
6 2/3-x+y,1/3-x,1/3+z
7 1/3+x,2/3+y,2/3+z
8 1/3-y,2/3+x-y,2/3+z
9 1/3-x+y,2/3-x,2/3+z
10 -x,-y,-z
11 y,-x+y,-z
12 x-y,x,-z
13 -2/3-x,-1/3-y,-1/3-z
14 -2/3+y,-1/3-x+y,-1/3-z
15 -2/3+x-y,-1/3+x,-1/3-z
16 -1/3-x,-2/3-y,-2/3-z
17 -1/3+y,-2/3-x+y,-2/3-z
18 -1/3+x-y,-2/3+x,-2/3-z
_cell_length_a 22.5983(5)
_cell_length_b 22.5983(5)
_cell_length_c 25.7313(5)
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_formula_units_Z 18
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
Cl 0.99
N 0.72
O 0.68
U 1.49
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C 0.0223(4) 0.7907(4) -0.0157(3)
C2 C 0.0667(4) 0.8038(4) -0.0575(3)
C3 C 0.0750(4) 0.8517(4) -0.0946(3)
H1 H 0.10590 0.86170 -0.12270
C4 C 0.0380(4) 0.8851(4) -0.0903(3)
H2 H 0.04330 0.91780 -0.11580
C5 C -0.0070(4) 0.8713(4) -0.0493(3)
H3 H -0.03270 0.89400 -0.04720
C6 C -0.0143(4) 0.8246(4) -0.0115(3)
H4 H -0.04430 0.81580 0.01710
C7 C 0.1074(4) 0.7417(4) -0.1025(3)
H5 H 0.08530 0.74760 -0.13170
C8 C 0.1449(4) 0.7064(4) -0.1110(3)
C9 C 0.1933(4) 0.7083(4) -0.0735(3)
C10 C 0.2304(5) 0.6765(5) -0.0864(4)
H6 H 0.26400 0.67870 -0.06300
C11 C 0.2194(5) 0.6421(5) -0.1323(4)
H7 H 0.24520 0.62050 -0.13980
C12 C 0.1711(5) 0.6378(5) -0.1686(4)
H8 H 0.16300 0.61240 -0.19980
C13 C 0.1359(5) 0.6711(4) -0.1579(3)
H9 H 0.10460 0.67040 -0.18280
C14 C -0.0379(4) 0.7004(4) 0.0429(3)
H10 H -0.07720 0.70190 0.03200
C15 C -0.0467(4) 0.6513(4) 0.0819(3)
C16 C 0.0072(4) 0.6552(4) 0.1116(3)
C17 C -0.0074(5) 0.6026(4) 0.1475(3)
H11 H 0.02820 0.60470 0.16860
C18 C -0.0731(5) 0.5480(4) 0.1524(4)
H12 H -0.08170 0.51250 0.17620
C19 C -0.1270(5) 0.5439(4) 0.1235(4)
H13 H -0.17200 0.50630 0.12740
C20 C -0.1133(4) 0.5954(4) 0.0892(3)
H14 H -0.14980 0.59360 0.06970
C21 C 0.3872(6) 0.8615(7) 0.0225(4)
H15 H 0.41930 0.84460 0.02630
H16 H 0.39810 0.88920 -0.00910
H17 H 0.34050 0.82270 0.02010
C22 C 0.3440(5) 0.9295(6) 0.0626(5)
H18 H 0.29710 0.89090 0.06340
H19 H 0.35230 0.95370 0.02950
H20 H 0.35060 0.96080 0.09130
C23 C 0.3781(8) 0.8644(7) 0.1171(4)
H21 H 0.40980 0.84690 0.12050
H22 H 0.33100 0.82610 0.11630
H23 H 0.38380 0.89410 0.14670
C24 C 0.4624(5) 0.9640(7) 0.0716(5)
H24 H 0.46430 0.99400 0.09980
H25 H 0.47390 0.98910 0.03870
H26 H 0.49530 0.94860 0.07850
Cl1 Cl 0.21142(14) 0.70601(18) 0.09037(10)
N1 N 0.1011(3) 0.7660(3) -0.0586(2)
N2 N 0.0202(3) 0.7429(3) 0.0215(2)
N3 N 0.3926(4) 0.9039(4) 0.0684(3)
O1 O 0.0757(3) 0.6462(3) 0.0132(2)
O2 O 0.1773(3) 0.8230(3) 0.0459(2)
O3 O 0.2035(4) 0.7436(5) -0.0295(3)
O4 O 0.0695(3) 0.7080(3) 0.1069(2)
N4 N 0.33330 0.66670 0.0179(10)
C25 C 0.33330 0.66670 0.0652(14)
C26 C 0.33330 0.66670 0.1271(12)
H27 H 0.29600 0.67300 0.13980
H28 H 0.37700 0.70400 0.13980
H29 H 0.32700 0.62300 0.13980
U1 U 0.129049(15) 0.733885(16) 0.031356(11)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
C1 C2 1.398 1_555 1_555
C2 C3 1.384 1_555 1_555
C3 H1 0.951 1_555 1_555
C4 C3 1.383 1_555 1_555
H2 C4 0.950 1_555 1_555
C5 C4 1.388 1_555 1_555
H3 C5 0.949 1_555 1_555
C6 C1 1.384 1_555 1_555
H4 C6 0.952 1_555 1_555
C7 H5 0.948 1_555 1_555
C8 C7 1.442 1_555 1_555
C9 C8 1.443 1_555 1_555
C10 C9 1.390 1_555 1_555
H6 C10 0.951 1_555 1_555
C11 C10 1.367 1_555 1_555
H7 C11 0.949 1_555 1_555
C12 C11 1.403 1_555 1_555
H8 C12 0.950 1_555 1_555
C13 C8 1.404 1_555 1_555
H9 C13 0.949 1_555 1_555
C14 H10 0.948 1_555 1_555
C15 C14 1.434 1_555 1_555
C16 C15 1.403 1_555 1_555
C17 C16 1.408 1_555 1_555
H11 C17 0.952 1_555 1_555
C18 C17 1.382 1_555 1_555
H12 C18 0.949 1_555 1_555
C19 C18 1.390 1_555 1_555
H13 C19 0.950 1_555 1_555
C20 C15 1.412 1_555 1_555
H14 C20 0.949 1_555 1_555
C21 H15 0.979 1_555 1_555
H16 C21 0.980 1_555 1_555
H17 C21 0.980 1_555 1_555
C22 H18 0.980 1_555 1_555
H19 C22 0.978 1_555 1_555
H20 C22 0.981 1_555 1_555
C23 H21 0.980 1_555 1_555
H22 C23 0.980 1_555 1_555
H23 C23 0.980 1_555 1_555
C24 H24 0.979 1_555 1_555
H25 C24 0.979 1_555 1_555
H26 C24 0.982 1_555 1_555
Cl1 U1 2.709 1_555 1_555
N1 C2 1.414 1_555 1_555
N2 C1 1.426 1_555 1_555
N3 C21 1.487 1_555 1_555
O1 U1 1.791 1_555 1_555
O2 U1 1.786 1_555 1_555
O3 C9 1.337 1_555 1_555
O4 C16 1.319 1_555 1_555
N4 C25 1.217 1_555 1_555
C25 C26 1.593 1_555 1_555
C26 H27 0.979 1_555 1_555
H28 C26 0.980 1_555 1_555
H29 C26 0.981 1_555 1_555
U1 N1 2.596 1_555 1_555
C5 C6 1.383 1_555 1_555
C7 N1 1.295 1_555 1_555
C12 C13 1.369 1_555 1_555
C14 N2 1.299 1_555 1_555
C19 C20 1.367 1_555 1_555
C22 N3 1.483 1_555 1_555
C23 N3 1.477 1_555 1_555
C24 N3 1.482 1_555 1_555
N2 U1 2.580 1_555 1_555
O3 U1 2.227 1_555 1_555
O4 U1 2.268 1_555 1_555
#END

data_CSD_CIF_HILBAG
_audit_creation_date 2007-11-16
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD HILBAG
_database_code_depnum_ccdc_archive 'CCDC 631334'
_chemical_formula_sum 'C68.5 H68 Br2 N2 O16.5 P4 Pd2'
_chemical_formula_moiety
;
C68 H66 Br2 N2 O16 P4 Pd2,0.5(C1 H4 O1)
;
_journal_coden_Cambridge 36
_journal_volume 692
_journal_year 2007
_journal_page_first 3400
_journal_name_full 'J.Organomet.Chem. '
loop_
_publ_author_name
"C.Ganesamoorthy"
"J.T.Mague"
"M.S.Balakrishna"
_chemical_name_systematic
;
(μ₂-bis(bis(o-Methoxyphenoxy)phosphino)phenylamine-P,P')-dibromo-di-palladi
um(i) methanol solvate
;
_cell_volume   3346.370
_exptl_crystal_colour 'orange'
_exptl_crystal_density_diffrn 1.667
_exptl_crystal_description 'Block'
_diffrn_ambient_temperature 100
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.0406
_refine_ls_wR_factor_gt 0.0406
_symmetry_cell_setting triclinic
_symmetry_space_group_name_H-M 'P -1'
_symmetry_Int_Tables_number 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,-z
_cell_length_a 13.504(1)
_cell_length_b 14.096(1)
_cell_length_c 19.865(2)
_cell_angle_alpha 84.118(2)
_cell_angle_beta 82.292(2)
_cell_angle_gamma 63.388(1)
_cell_formula_units_Z 2
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
Br 1.21
N 0.68
O 0.68
P 1.05
Pd 1.50
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Pd1 Pd 0.888806(19) 0.293272(18) 0.238760(12)
Pd2 Pd 0.729234(19) 0.234484(17) 0.244770(11)
Br1 Br 1.04655(3) 0.34038(3) 0.212565(18)
Br2 Br 0.58030(3) 0.17998(3) 0.23677(2)
P1 P 0.99020(7) 0.12382(6) 0.27242(4)
P2 P 0.85426(6) 0.08201(6) 0.19748(4)
P3 P 0.61721(6) 0.38427(6) 0.29865(4)
P4 P 0.76045(6) 0.46346(6) 0.22565(4)
O1 O 0.95596(18) 0.09279(17) 0.34928(10)
O2 O 0.85088(18) 0.05765(17) 0.4607(1)
O3 O 1.12082(17) 0.07392(16) 0.27895(11)
O4 O 1.28819(18) 0.07545(18) 0.32886(11)
O5 O 0.83378(17) -0.02130(16) 0.2008(1)
O6 O 0.72266(18) -0.11433(17) 0.16932(10)
O7 O 0.87832(18) 0.08235(16) 0.11618(10)
O8 O 1.0514(2) 0.0807(2) 0.03651(11)
O9 O 0.61861(17) 0.37337(16) 0.3802(1)
O10 O 0.42288(18) 0.48829(17) 0.44445(11)
O11 O 0.48595(16) 0.43436(16) 0.29626(10)
O12 O 0.31413(19) 0.39458(19) 0.31768(12)
O13 O 0.71141(18) 0.51047(17) 0.1541(1)
O14 O 0.56270(19) 0.6318(2) 0.07430(12)
O15 O 0.78953(17) 0.55683(16) 0.24132(10)
O16 O 0.92120(18) 0.64468(17) 0.21414(10)
N1 N 0.9790(2) 0.03301(19) 0.22904(12)
N2 N 0.6429(2) 0.48999(19) 0.27755(12)
C1 C 0.9544(3) 0.1445(2) 0.40587(15)
C2 C 0.8993(3) 0.1228(2) 0.46558(15)
C3 C 0.8995(3) 0.1663(3) 0.52541(16)
H1 H 0.86180 0.15290 0.56650
C4 C 0.9544(3) 0.2289(3) 0.52509(17)
H2 H 0.95560 0.25710 0.56620
C5 C 1.0073(3) 0.2506(3) 0.46574(17)
H3 H 1.04410 0.29440 0.46590
C6 C 1.0070(3) 0.2084(3) 0.40509(17)
H4 H 1.04280 0.22380 0.36390
C7 C 0.7933(3) 0.0360(3) 0.52126(16)
H5 H 0.84520 0.00210 0.55610
H6 H 0.76240 -0.01160 0.51160
H7 H 0.73280 0.10260 0.53770
C8 C 1.2078(3) 0.0733(2) 0.23164(16)
C9 C 1.2982(3) 0.0712(2) 0.25977(17)
C10 C 1.3901(3) 0.0658(3) 0.21666(19)
H8 H 1.45260 0.06410 0.23470
C11 C 1.3902(3) 0.0629(3) 0.14668(19)
H9 H 1.45290 0.05980 0.11710
C12 C 1.3012(3) 0.0643(3) 0.12012(19)
H10 H 1.30260 0.06230 0.07230
C13 C 1.2088(3) 0.0688(3) 0.16253(17)
H11 H 1.14730 0.06880 0.14420
C14 C 1.3842(3) 0.0661(3) 0.35802(19)
H12 H 1.44830 -0.00060 0.34510
H13 H 1.36930 0.06660 0.40770
H14 H 1.40040 0.12600 0.34120
C15 C 0.7884(2) -0.0638(2) 0.25555(15)
C16 C 0.7301(2) -0.1164(2) 0.23729(15)
C17 C 0.6855(3) -0.1654(2) 0.28799(16)
H15 H 0.64450 -0.20050 0.27670
C18 C 0.7010(3) -0.1628(3) 0.35497(17)
H16 H 0.67110 -0.19700 0.38960
C19 C 0.7593(3) -0.1114(3) 0.37229(16)
H17 H 0.76910 -0.11040 0.41860
C20 C 0.8039(3) -0.0609(2) 0.32226(15)
H18 H 0.84400 -0.02530 0.33390
C21 C 0.6732(3) -0.1765(3) 0.14912(17)
H19 H 0.71380 -0.25040 0.16560
H20 H 0.67650 -0.17320 0.09940
H21 H 0.59540 -0.14840 0.16850
C22 C 0.8632(3) 0.1746(3) 0.07679(15)
C23 C 0.9550(3) 0.1720(3) 0.03433(16)
C24 C 0.9425(4) 0.2619(3) -0.00642(17)
H22 H 1.00420 0.26280 -0.03520
C25 C 0.8406(4) 0.3499(3) -0.00525(19)
H23 H 0.83330 0.41140 -0.03280
C26 C 0.7492(4) 0.3501(3) 0.03514(19)
H24 H 0.67900 0.41060 0.03470
C27 C 0.7609(3) 0.2610(3) 0.07638(16)
H25 H 0.69850 0.25960 0.10420
C28 C 1.1402(4) 0.0714(4) -0.01472(18)
H26 H 1.11370 0.08270 -0.05980
H27 H 1.20200 0.00030 -0.01070
H28 H 1.16560 0.12480 -0.00870
C29 C 1.0627(2) -0.0761(2) 0.22407(15)
C30 C 1.1054(3) -0.1169(2) 0.15992(16)
H29 H 1.07970 -0.07390 0.12000
C31 C 1.1858(3) -0.2208(3) 0.15534(18)
H30 H 1.21430 -0.25000 0.11190
C32 C 1.2252(3) -0.2830(3) 0.21349(19)
H31 H 1.28190 -0.35370 0.20980
C33 C 1.1820(3) -0.2420(3) 0.27662(18)
H32 H 1.20900 -0.28470 0.31640
C34 C 1.0989(3) -0.1384(2) 0.28240(16)
H33 H 1.06750 -0.11080 0.32590
C35 C 0.5587(3) 0.3201(3) 0.41544(15)
C36 C 0.4541(3) 0.3821(3) 0.44730(15)
C37 C 0.3908(3) 0.3319(3) 0.47865(16)
H34 H 0.31920 0.37250 0.50120
C38 C 0.4322(3) 0.2228(3) 0.47707(16)
H35 H 0.38770 0.18910 0.49760
C39 C 0.5366(3) 0.1623(3) 0.44629(16)
H36 H 0.56460 0.08730 0.44650
C40 C 0.6016(3) 0.2114(3) 0.41466(16)
H37 H 0.67390 0.17060 0.39310
C41 C 0.3098(3) 0.5572(3) 0.46323(19)
H38 H 0.26210 0.54080 0.43810
H39 H 0.29680 0.63100 0.45240
H40 H 0.29220 0.54740 0.51220
C42 C 0.4333(3) 0.4389(2) 0.23956(16)
C43 C 0.3409(3) 0.4182(2) 0.25254(18)
C44 C 0.2836(3) 0.4230(3) 0.1975(2)
H41 H 0.21980 0.40970 0.20430
C45 C 0.3215(3) 0.4474(3) 0.1328(2)
H42 H 0.28320 0.44960 0.09540
C46 C 0.4121(3) 0.4686(3) 0.12075(18)
H43 H 0.43550 0.48600 0.07590
C47 C 0.4695(3) 0.4642(2) 0.17513(16)
H44 H 0.53270 0.47840 0.16790
C48 C 0.2322(3) 0.3549(3) 0.3301(2)
H45 H 0.15980 0.41110 0.31890
H46 H 0.22690 0.33190 0.37820
H47 H 0.25380 0.29440 0.30180
C49 C 0.7478(3) 0.5625(2) 0.10000(15)
C50 C 0.6662(3) 0.6276(3) 0.05753(16)
C51 C 0.6962(3) 0.6807(3) 0.00220(17)
H48 H 0.64190 0.72640 -0.02690
C52 C 0.8042(3) 0.6678(3) -0.01105(17)
H49 H 0.82410 0.70400 -0.04940
C53 C 0.8829(3) 0.6027(3) 0.03098(16)
H50 H 0.95720 0.59430 0.02150
C54 C 0.8557(3) 0.5490(3) 0.08715(16)
H51 H 0.91050 0.50380 0.11620
C55 C 0.4738(3) 0.7116(3) 0.0392(2)
H52 H 0.47150 0.78120 0.04340
H53 H 0.40300 0.71240 0.05910
H54 H 0.48590 0.69580 -0.00900
C56 C 0.8473(2) 0.5558(2) 0.29464(14)
C57 C 0.9162(3) 0.6065(2) 0.27919(15)
C58 C 0.9733(3) 0.6138(3) 0.33019(16)
H55 H 1.02090 0.64770 0.32070
C59 C 0.9603(3) 0.5711(3) 0.39502(16)
H56 H 0.99860 0.57690 0.43000
C60 C 0.8927(3) 0.5204(3) 0.40931(15)
H57 H 0.88530 0.49060 0.45370
C61 C 0.8354(3) 0.5129(2) 0.35850(15)
H58 H 0.78840 0.47830 0.36800
C62 C 0.9994(3) 0.6872(3) 0.19516(17)
H59 H 0.98080 0.74760 0.22290
H60 H 0.99670 0.71090 0.14700
H61 H 1.07440 0.63230 0.20250
C63 C 0.5614(2) 0.5979(2) 0.29417(15)
C64 C 0.5093(3) 0.6713(2) 0.24328(15)
H62 H 0.52600 0.65180 0.19730
C65 C 0.4328(3) 0.7734(2) 0.25963(16)
H63 H 0.39800 0.82450 0.22470
C66 C 0.4068(3) 0.8008(2) 0.32721(16)
H64 H 0.35330 0.87030 0.33860
C67 C 0.4589(3) 0.7267(2) 0.37782(16)
H65 H 0.44150 0.74580 0.42390
C68 C 0.5366(3) 0.6246(2) 0.36155(16)
H66 H 0.57230 0.57360 0.39630
O17 O 0.3732(9) 0.9075(9) 0.9228(9)
H67 H 0.39110 0.95550 0.92930
C69 C 0.4781(10) 0.8048(10) 0.9080(6)
H68 H 0.53950 0.82170 0.88900
H69 H 0.46460 0.76560 0.87510
H70 H 0.49760 0.76110 0.95020
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Pd1 Pd2 2.618 1_555 1_555
Pd2 Br2 2.481 1_555 1_555
Br1 Pd1 2.480 1_555 1_555
P1 Pd1 2.240 1_555 1_555
P2 Pd2 2.256 1_555 1_555
P3 Pd2 2.249 1_555 1_555
P4 Pd1 2.257 1_555 1_555
O1 P1 1.610 1_555 1_555
O2 C2 1.361 1_555 1_555
O3 P1 1.598 1_555 1_555
O4 C9 1.366 1_555 1_555
O5 P2 1.593 1_555 1_555
O6 C16 1.364 1_555 1_555
O7 P2 1.604 1_555 1_555
O8 C23 1.362 1_555 1_555
O9 P3 1.613 1_555 1_555
O10 C36 1.358 1_555 1_555
O11 P3 1.593 1_555 1_555
O12 C43 1.345 1_555 1_555
O13 P4 1.601 1_555 1_555
O14 C50 1.369 1_555 1_555
O15 P4 1.601 1_555 1_555
O16 C57 1.353 1_555 1_555
N1 P1 1.685 1_555 1_555
N2 P3 1.677 1_555 1_555
C1 O1 1.394 1_555 1_555
C2 C1 1.395 1_555 1_555
C3 C2 1.393 1_555 1_555
H1 C3 0.951 1_555 1_555
C4 C3 1.383 1_555 1_555
H2 C4 0.949 1_555 1_555
C5 C4 1.375 1_555 1_555
H3 C5 0.951 1_555 1_555
C6 C1 1.372 1_555 1_555
H4 C6 0.950 1_555 1_555
C7 O2 1.425 1_555 1_555
H5 C7 0.980 1_555 1_555
H6 C7 0.980 1_555 1_555
H7 C7 0.980 1_555 1_555
C8 O3 1.400 1_555 1_555
C9 C8 1.397 1_555 1_555
C10 C9 1.387 1_555 1_555
H8 C10 0.950 1_555 1_555
C11 C10 1.395 1_555 1_555
H9 C11 0.950 1_555 1_555
C12 C11 1.367 1_555 1_555
H10 C12 0.951 1_555 1_555
C13 C8 1.379 1_555 1_555
H11 C13 0.950 1_555 1_555
C14 O4 1.438 1_555 1_555
H12 C14 0.980 1_555 1_555
H13 C14 0.981 1_555 1_555
H14 C14 0.980 1_555 1_555
C15 O5 1.391 1_555 1_555
C16 C15 1.399 1_555 1_555
C17 C16 1.386 1_555 1_555
H15 C17 0.950 1_555 1_555
C18 C17 1.381 1_555 1_555
H16 C18 0.949 1_555 1_555
C19 C18 1.378 1_555 1_555
H17 C19 0.949 1_555 1_555
C20 C15 1.377 1_555 1_555
H18 C20 0.948 1_555 1_555
C21 O6 1.429 1_555 1_555
H19 C21 0.980 1_555 1_555
H20 C21 0.980 1_555 1_555
H21 C21 0.979 1_555 1_555
C22 O7 1.393 1_555 1_555
C23 C22 1.391 1_555 1_555
C24 C23 1.387 1_555 1_555
H22 C24 0.949 1_555 1_555
C25 C24 1.379 1_555 1_555
H23 C25 0.949 1_555 1_555
C26 C25 1.378 1_555 1_555
H24 C26 0.950 1_555 1_555
C27 C22 1.373 1_555 1_555
H25 C27 0.951 1_555 1_555
C28 O8 1.432 1_555 1_555
H26 C28 0.980 1_555 1_555
H27 C28 0.980 1_555 1_555
H28 C28 0.979 1_555 1_555
C29 N1 1.448 1_555 1_555
C30 C29 1.394 1_555 1_555
H29 C30 0.951 1_555 1_555
C31 C30 1.381 1_555 1_555
H30 C31 0.951 1_555 1_555
C32 C31 1.388 1_555 1_555
H31 C32 0.949 1_555 1_555
C33 C32 1.377 1_555 1_555
H32 C33 0.950 1_555 1_555
C34 C29 1.383 1_555 1_555
H33 C34 0.949 1_555 1_555
C35 O9 1.412 1_555 1_555
C36 C35 1.388 1_555 1_555
C37 C36 1.389 1_555 1_555
H34 C37 0.951 1_555 1_555
C38 C37 1.383 1_555 1_555
H35 C38 0.950 1_555 1_555
C39 C38 1.374 1_555 1_555
H36 C39 0.950 1_555 1_555
C40 C35 1.375 1_555 1_555
H37 C40 0.950 1_555 1_555
C41 O10 1.417 1_555 1_555
H38 C41 0.980 1_555 1_555
H39 C41 0.980 1_555 1_555
H40 C41 0.981 1_555 1_555
C42 O11 1.392 1_555 1_555
C43 C42 1.390 1_555 1_555
C44 C43 1.401 1_555 1_555
H41 C44 0.951 1_555 1_555
C45 C44 1.387 1_555 1_555
H42 C45 0.951 1_555 1_555
C46 C45 1.370 1_555 1_555
H43 C46 0.950 1_555 1_555
C47 C42 1.378 1_555 1_555
H44 C47 0.950 1_555 1_555
C48 O12 1.432 1_555 1_555
H45 C48 0.980 1_555 1_555
H46 C48 0.981 1_555 1_555
H47 C48 0.980 1_555 1_555
C49 O13 1.398 1_555 1_555
C50 C49 1.397 1_555 1_555
C51 C50 1.384 1_555 1_555
H48 C51 0.949 1_555 1_555
C52 C51 1.378 1_555 1_555
H49 C52 0.949 1_555 1_555
C53 C52 1.370 1_555 1_555
H50 C53 0.951 1_555 1_555
C54 C49 1.373 1_555 1_555
H51 C54 0.950 1_555 1_555
C55 O14 1.431 1_555 1_555
H52 C55 0.979 1_555 1_555
H53 C55 0.980 1_555 1_555
H54 C55 0.981 1_555 1_555
C56 O15 1.393 1_555 1_555
C57 C56 1.395 1_555 1_555
C58 C57 1.391 1_555 1_555
H55 C58 0.949 1_555 1_555
C59 C58 1.388 1_555 1_555
H56 C59 0.950 1_555 1_555
C60 C59 1.378 1_555 1_555
H57 C60 0.950 1_555 1_555
C61 C56 1.370 1_555 1_555
H58 C61 0.950 1_555 1_555
C62 O16 1.425 1_555 1_555
H59 C62 0.979 1_555 1_555
H60 C62 0.980 1_555 1_555
H61 C62 0.980 1_555 1_555
C63 N2 1.463 1_555 1_555
C64 C63 1.383 1_555 1_555
H62 C64 0.949 1_555 1_555
C65 C64 1.385 1_555 1_555
H63 C65 0.950 1_555 1_555
C66 C65 1.390 1_555 1_555
H64 C66 0.949 1_555 1_555
C67 C66 1.383 1_555 1_555
H65 C67 0.950 1_555 1_555
C68 C63 1.384 1_555 1_555
H66 C68 0.950 1_555 1_555
O17 H67 0.840 1_555 1_555
C69 O17 1.525 1_555 1_555
H68 C69 0.980 1_555 1_555
H69 C69 0.981 1_555 1_555
H70 C69 0.980 1_555 1_555
P2 N1 1.691 1_555 1_555
P4 N2 1.682 1_555 1_555
C5 C6 1.398 1_555 1_555
C12 C13 1.389 1_555 1_555
C19 C20 1.391 1_555 1_555
C26 C27 1.385 1_555 1_555
C33 C34 1.392 1_555 1_555
C39 C40 1.397 1_555 1_555
C46 C47 1.393 1_555 1_555
C53 C54 1.385 1_555 1_555
C60 C61 1.390 1_555 1_555
C67 C68 1.389 1_555 1_555
#END

data_CSD_CIF_HIVQOS
_audit_creation_date 1999-06-21
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD HIVQOS
_database_code_depnum_ccdc_archive 'CCDC 116451'
_database_code_depnum_ccdc_journal 1267/55
_chemical_formula_sum 'C19 H20 O4'
_chemical_formula_moiety
;
C19 H20 O4
;
_journal_coden_Cambridge 1267
_journal_volume 214
_journal_year 1999
_journal_page_first 257
_journal_name_full 'Z.Kristallogr.-New Cryst.Struct. '
loop_
_publ_author_name
"W.Frey"
"L.Remen"
"V.Jager"
"T.Gracza"
_chemical_name_systematic
;
(1S,3S,4R,7S)-7-Benzyloxy-3-((1S)-1-hydroxy-1-phenylmethyl)-2,5-dioxabicyclo(2
.2.1)heptane
;
_chemical_name_common
;
3-O-Benzyl-6-phenyl-1,4:2,5-dianhydro-L-glycero-D-gulo-hexitol
;
_chemical_melting_point 403
_cell_volume   3202.823
_exptl_crystal_colour 'colorless'
_exptl_crystal_density_diffrn 1.296
_exptl_crystal_description 'block'
_exptl_crystal_preparation 'ethyl acetate/n-hexane'
_diffrn_ambient_temperature ?
_diffrn_special_details
;
The study was carried out at room temperature,in the range 283-303K

;
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.0452
_refine_ls_wR_factor_gt 0.0452
_symmetry_cell_setting tetragonal
_symmetry_space_group_name_H-M 'I 41'
_symmetry_Int_Tables_number 80
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -y,1/2+x,1/4+z
3 1/2-x,1/2-y,1/2+z
4 1/2+y,-x,3/4+z
5 1/2+x,1/2+y,1/2+z
6 1/2-y,x,3/4+z
7 -x,-y,z
8 y,1/2-x,1/4+z
_cell_length_a 23.485(2)
_cell_length_b 23.485(2)
_cell_length_c 5.807(1)
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 8
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
O 0.68
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
O1 O 0.48757(7) 0.57111(7) 1.0456(3)
C1 C 0.4692(1) 0.66349(10) 1.1631(5)
H1 H 0.45477(10) 0.68942(10) 1.2818(5)
O2 O 0.53436(8) 0.62983(8) 1.4258(4)
C2 C 0.45493(11) 0.60183(10) 1.2160(5)
H2 H 0.41410(11) 0.59322(10) 1.2149(5)
O3 O 0.58905(9) 0.51518(7) 0.9184(5)
H3 H 0.5612(9) 0.4948(9) 0.9415(41)
C3 C 0.54178(10) 0.60145(9) 1.0265(5)
H4 H 0.5464(1) 0.61614(9) 0.8697(5)
O4 O 0.45152(8) 0.67972(8) 0.9410(4)
C4 C 0.53277(11) 0.65096(10) 1.1939(5)
H5 H 0.55763(11) 0.68377(10) 1.1662(5)
C5 C 0.48300(12) 0.59461(12) 1.4470(5)
H6 H 0.45862(12) 0.60819(12) 1.5702(5)
H7 H 0.49266(12) 0.55507(12) 1.4754(5)
C6 C 0.58978(11) 0.56009(10) 1.0816(5)
H8 H 0.58368(11) 0.54424(10) 1.2358(5)
C7 C 0.64787(10) 0.58886(10) 1.0739(5)
C8 C 0.68209(12) 0.58373(12) 0.8828(6)
H9 H 0.66974(12) 0.56311(12) 0.7555(6)
C9 C 0.73580(13) 0.60991(14) 0.8817(8)
H10 H 0.75923(13) 0.60611(14) 0.7535(8)
C10 C 0.75407(13) 0.64084(15) 1.0660(8)
H11 H 0.78980(13) 0.65791(15) 1.0633(8)
C11 C 0.71969(13) 0.6468(2) 1.2557(7)
H12 H 0.73183(13) 0.6682(2) 1.3811(7)
C12 C 0.66680(12) 0.62061(14) 1.2595(6)
H13 H 0.64369(12) 0.62446(14) 1.3886(6)
C13 C 0.46145(13) 0.73894(12) 0.8907(6)
H14 H 0.45293(13) 0.74609(12) 0.7298(6)
H15 H 0.50134(13) 0.74763(12) 0.9158(6)
C14 C 0.42568(11) 0.7773(1) 1.0378(5)
C15 C 0.36855(12) 0.78459(13) 0.9960(7)
H16 H 0.35204(12) 0.76821(13) 0.8663(7)
C16 C 0.33507(15) 0.8167(2) 1.1482(9)
H17 H 0.29630(15) 0.8214(2) 1.1216(9)
C17 C 0.3603(2) 0.84100(15) 1.3366(8)
H18 H 0.3382(2) 0.86172(15) 1.4397(8)
C18 C 0.4168(2) 0.83544(14) 1.3754(7)
H19 H 0.4335(2) 0.85287(14) 1.5024(7)
C19 C 0.44915(15) 0.80415(13) 1.2273(7)
H20 H 0.48803(15) 0.80075(13) 1.2543(7)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
O1 C2 1.445 1_555 1_555
C1 H1 0.980 1_555 1_555
O2 C4 1.436 1_555 1_555
C2 C1 1.518 1_555 1_555
H2 C2 0.980 1_555 1_555
O3 H3 0.822 1_555 1_555
C3 O1 1.463 1_555 1_555
H4 C3 0.980 1_555 1_555
O4 C1 1.408 1_555 1_555
C4 C1 1.532 1_555 1_555
H5 C4 0.980 1_555 1_555
C5 O2 1.468 1_555 1_555
H6 C5 0.970 1_555 1_555
H7 C5 0.970 1_555 1_555
C6 O3 1.418 1_555 1_555
H8 C6 0.980 1_555 1_555
C7 C6 1.523 1_555 1_555
C8 C7 1.375 1_555 1_555
H9 C8 0.930 1_555 1_555
C9 C8 1.403 1_555 1_555
H10 C9 0.930 1_555 1_555
C10 C9 1.363 1_555 1_555
H11 C10 0.930 1_555 1_555
C11 C10 1.373 1_555 1_555
H12 C11 0.930 1_555 1_555
C12 C7 1.384 1_555 1_555
H13 C12 0.930 1_555 1_555
C13 O4 1.440 1_555 1_555
H14 C13 0.970 1_555 1_555
H15 C13 0.970 1_555 1_555
C14 C13 1.499 1_555 1_555
C15 C14 1.374 1_555 1_555
H16 C15 0.930 1_555 1_555
C16 C15 1.403 1_555 1_555
H17 C16 0.930 1_555 1_555
C17 C16 1.369 1_555 1_555
H18 C17 0.930 1_555 1_555
C18 C17 1.352 1_555 1_555
H19 C18 0.930 1_555 1_555
C19 C14 1.383 1_555 1_555
H20 C19 0.930 1_555 1_555
C2 C5 1.504 1_555 1_555
C3 C4 1.530 1_555 1_555
C3 C6 1.522 1_555 1_555
C11 C12 1.386 1_555 1_555
C18 C19 1.363 1_555 1_555
#END

data_CSD_CIF_HOLPON
_audit_creation_date 1999-10-14
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD HOLPON
_database_code_depnum_ccdc_archive 'CCDC 113077'
_chemical_formula_sum 'C21 H34 N8 Ni1 O8'
_chemical_formula_moiety
;
C19 H25 N8 Ni1 O3 1+,C2 H3 O2 1-,3(H2 O1)
;
_journal_coden_Cambridge 4
_journal_volume 121
_journal_year 1999
_journal_page_first 6956
_journal_name_full 'J.Am.Chem.Soc. '
loop_
_publ_author_name
"A.J.Stemmler"
"C.J.Burrows"
_chemical_name_systematic
;
(N-(Histidylarginyl)salicylaldimine-N,N',N'',O)-nickel acetate trihydrate
;
_cell_volume   2501.813
_exptl_crystal_colour 'red'
_exptl_crystal_density_diffrn 1.554
_exptl_crystal_description 'needle'
_exptl_crystal_preparation 'methanol/water'
_diffrn_ambient_temperature ?
_diffrn_special_details
;
The study was carried out at room temperature,in the range 283-303K

;
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.0334
_refine_ls_wR_factor_gt 0.0334
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'C 2'
_symmetry_Int_Tables_number 5
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y,-z
3 1/2+x,1/2+y,z
4 1/2-x,1/2+y,-z
_cell_length_a 17.0767(3)
_cell_length_b 9.1342(3)
_cell_length_c 16.3666(5)
_cell_angle_alpha 90
_cell_angle_beta 101.4810(16)
_cell_angle_gamma 90
_cell_formula_units_Z 4
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
N 0.68
Ni 1.50
O 0.68
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Ni1 Ni 0.793047(11) 0.30483(2) 0.290145(12)
O1 O 0.72907(10) 0.19866(19) 0.20565(10)
O2 O 0.84342(11) 0.3833(2) 0.58956(10)
O3 O 0.96625(10) 0.5714(2) 0.39336(11)
N1 N 0.87887(9) 0.3131(2) 0.23623(9)
N2 N 0.85675(9) 0.42020(17) 0.37175(9)
N3 N 0.70867(8) 0.2958(2) 0.34961(10)
N4 N 0.60092(10) 0.2228(2) 0.39109(12)
H1 H 0.55890 0.17290 0.39420
N5 N 0.90479(12) 0.2418(2) 0.50860(12)
H2 H 0.92040 0.18010 0.54810
H3 H 0.91670 0.22830 0.46050
N6 N 0.82794(11) 0.7625(2) 0.23564(12)
H4 H 0.87350 0.80510 0.24040
N7 N 0.80223(15) 0.9076(3) 0.34161(14)
H5 H 0.85070 0.93900 0.35040
H6 H 0.76980 0.93910 0.37160
N8 N 0.70300(12) 0.7617(3) 0.26944(13)
H7 H 0.67100 0.79270 0.30010
H8 H 0.68670 0.69880 0.23070
C1 C 0.75419(13) 0.1190(2) 0.14896(12)
C2 C 0.70153(16) 0.0162(3) 0.10251(15)
H9 H 0.64980 0.00760 0.11190
C3 C 0.7254(2) -0.0710(3) 0.04402(15)
H10 H 0.68970 -0.13870 0.01500
C4 C 0.8018(2) -0.0608(3) 0.02684(17)
H11 H 0.81700 -0.12050 -0.01330
C5 C 0.85459(19) 0.0396(3) 0.07057(16)
H12 H 0.90580 0.04750 0.05960
C6 C 0.83178(14) 0.1303(2) 0.13146(13)
C7 C 0.88917(13) 0.2338(2) 0.17432(13)
H13 H 0.93700 0.24410 0.15590
C8 C 0.94210(11) 0.4193(2) 0.27180(12)
H14 H 0.99210 0.36440 0.28740
C9 C 0.92189(11) 0.4790(2) 0.35124(11)
C10 C 0.83841(10) 0.46880(18) 0.45081(11)
H15 H 0.86980 0.55770 0.46710
C11 C 0.75079(11) 0.51091(19) 0.44153(13)
H16 H 0.74150 0.54680 0.49460
H17 H 0.73860 0.58960 0.40120
C12 C 0.69652(10) 0.38593(19) 0.41408(12)
C13 C 0.62909(11) 0.3398(2) 0.43962(13)
H18 H 0.60680 0.38050 0.48190
C14 C 0.64940(11) 0.1983(2) 0.33798(13)
H19 H 0.64280 0.12390 0.29840
C15 C 0.86232(11) 0.3580(2) 0.52181(11)
C16 C 0.95616(13) 0.5409(2) 0.21025(13)
H20 H 0.97860 0.62520 0.24270
H21 H 0.99620 0.50600 0.18040
C17 C 0.88451(14) 0.5925(2) 0.14626(12)
H22 H 0.86900 0.51360 0.10670
H23 H 0.90180 0.67360 0.11590
C18 C 0.80997(14) 0.6415(2) 0.17745(14)
H24 H 0.76910 0.67130 0.13040
H25 H 0.78930 0.55990 0.20470
C19 C 0.77769(12) 0.8110(3) 0.28193(11)
O4 O -0.02173(12) -0.0748(2) 0.25854(15)
O5 O -0.03740(15) 0.0349(3) 0.37158(17)
C20 C -0.00207(13) 0.0239(2) 0.31189(15)
C21 C 0.05252(15) 0.1090(3) 0.3070(2)
H26 H 0.07350 0.08660 0.25830
H27 H 0.09410 0.09940 0.35570
H28 H 0.03260 0.20750 0.30330
O6 O 1.07876(14) -0.1615(3) 0.14022(15)
O7 O 0.50000 -0.1598(5) 0.00000
O8 O 1.0908(2) 0.1501(4) 0.1237(2)
O9 O 1.00000 -0.3433(5) 0.00000
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Ni1 O1 1.856 1_555 1_555
O1 C1 1.316 1_555 1_555
O2 C15 1.237 1_555 1_555
O3 C9 1.246 1_555 1_555
N1 Ni1 1.857 1_555 1_555
N2 Ni1 1.871 1_555 1_555
N3 Ni1 1.894 1_555 1_555
N4 H1 0.860 1_555 1_555
N5 H2 0.859 1_555 1_555
H3 N5 0.860 1_555 1_555
N6 H4 0.859 1_555 1_555
N7 H5 0.861 1_555 1_555
H6 N7 0.859 1_555 1_555
N8 H7 0.860 1_555 1_555
H8 N8 0.860 1_555 1_555
C1 C2 1.413 1_555 1_555
C2 H9 0.930 1_555 1_555
C3 C2 1.368 1_555 1_555
H10 C3 0.930 1_555 1_555
C4 C3 1.391 1_555 1_555
H11 C4 0.930 1_555 1_555
C5 C4 1.382 1_555 1_555
H12 C5 0.930 1_555 1_555
C6 C1 1.414 1_555 1_555
C7 N1 1.286 1_555 1_555
H13 C7 0.930 1_555 1_555
C8 N1 1.482 1_555 1_555
H14 C8 0.979 1_555 1_555
C9 N2 1.337 1_555 1_555
C10 N2 1.460 1_555 1_555
H15 C10 0.980 1_555 1_555
C11 C10 1.523 1_555 1_555
H16 C11 0.971 1_555 1_555
H17 C11 0.970 1_555 1_555
C12 N3 1.386 1_555 1_555
C13 N4 1.361 1_555 1_555
H18 C13 0.931 1_555 1_555
C14 N3 1.333 1_555 1_555
H19 C14 0.930 1_555 1_555
C15 N5 1.327 1_555 1_555
C16 C8 1.550 1_555 1_555
H20 C16 0.970 1_555 1_555
H21 C16 0.970 1_555 1_555
C17 C16 1.519 1_555 1_555
H22 C17 0.970 1_555 1_555
H23 C17 0.970 1_555 1_555
C18 N6 1.451 1_555 1_555
H24 C18 0.970 1_555 1_555
H25 C18 0.970 1_555 1_555
C19 N6 1.329 1_555 1_555
O4 C20 1.253 1_555 1_555
O5 C20 1.250 1_555 1_555
C20 C21 1.229 1_555 1_555
C21 H26 0.959 1_555 1_555
H27 C21 0.960 1_555 1_555
H28 C21 0.960 1_555 1_555
N4 C14 1.333 1_555 1_555
N7 C19 1.321 1_555 1_555
N8 C19 1.330 1_555 1_555
C5 C6 1.409 1_555 1_555
C6 C7 1.440 1_555 1_555
C8 C9 1.512 1_555 1_555
C10 C15 1.534 1_555 1_555
C11 C12 1.483 1_555 1_555
C12 C13 1.367 1_555 1_555
C17 C18 1.530 1_555 1_555
#END

data_CSD_CIF_HOLWAH
_audit_creation_date 2009-03-13
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD HOLWAH
_database_code_depnum_ccdc_archive 'CCDC 723027'
_chemical_formula_sum 'C6 H6 N2 O2 S1'
_chemical_formula_moiety
;
C6 H6 N2 O2 S1
;
_journal_coeditor_code "IUCr RZ2292"
_journal_coden_Cambridge 1370
_journal_volume 65
_journal_year 2009
_journal_page_first o652
_journal_name_full 'Acta Crystallogr.,Sect.E:Struct.Rep.Online '
loop_
_publ_author_name
"Jian Xin Pan"
"Qian Wang Chen"
_chemical_name_systematic
;
2-(Pyrimidin-2-ylsulfanyl)acetic acid
;
_cell_volume    739.179
_exptl_crystal_colour 'colorless'
_exptl_crystal_density_diffrn 1.529
_exptl_special_details
;
orthorhombic polymorph

;
_exptl_crystal_description 'prism'
_diffrn_ambient_temperature 153
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.0316
_refine_ls_wR_factor_gt 0.0316
_symmetry_cell_setting orthorhombic
_symmetry_space_group_name_H-M 'P n m a'
_symmetry_Int_Tables_number 62
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2-x,-y,1/2+z
3 1/2+x,1/2-y,1/2-z
4 -x,1/2+y,-z
5 -x,-y,-z
6 -1/2+x,y,-1/2-z
7 -1/2-x,-1/2+y,-1/2+z
8 x,-1/2-y,z
_cell_length_a 14.660(6)
_cell_length_b 6.579(2)
_cell_length_c 7.664(3)
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
N 0.68
O 0.68
S 1.02
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
S1 S 0.36018(3) 0.25000 0.16539(6)
O1 O 0.09853(9) 0.25000 0.24621(18)
H1 H 0.067(2) 0.25000 0.345(4)
O2 O 0.21943(9) 0.25000 0.42130(18)
N1 N 0.50091(10) 0.25000 -0.0392(2)
C1 C 0.24089(12) 0.25000 0.1111(3)
H2 H 0.22620 0.36960 0.04260
H3 H 0.22620 0.13040 0.04260
C2 C 0.40934(12) 0.25000 -0.0428(2)
C3 C 0.54355(13) 0.25000 -0.1933(3)
H4 H 0.60700 0.25000 -0.19600
C4 C 0.18678(12) 0.25000 0.2774(2)
N2 N 0.35745(10) 0.25000 -0.1845(2)
C5 C 0.40261(14) 0.25000 -0.3361(2)
H5 H 0.36900 0.25000 -0.43900
C6 C 0.49614(14) 0.25000 -0.3477(3)
H6 H 0.52590 0.25000 -0.45490
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
S1 C1 1.798 1_555 1_555
O1 H1 0.887 1_555 1_555
O2 C4 1.202 1_555 1_555
N1 C2 1.343 1_555 1_555
C1 H2 0.970 1_555 1_555
H3 C1 0.970 1_555 1_555
C2 S1 1.751 1_555 1_555
C3 N1 1.336 1_555 1_555
H4 C3 0.930 1_555 1_555
C4 O1 1.316 1_555 1_555
N2 C2 1.326 1_555 1_555
C5 N2 1.337 1_555 1_555
H5 C5 0.930 1_555 1_555
C6 C3 1.372 1_555 1_555
H6 C6 0.930 1_555 1_555
C1 C4 1.501 1_555 1_555
C5 C6 1.374 1_555 1_555
#END

data_CSD_CIF_HOTRIS
_audit_creation_date 2009-07-02
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD HOTRIS
_database_code_depnum_ccdc_archive 'CCDC 735231'
_database_code_depnum_ccdc_journal 1267/2613
_chemical_formula_sum 'C10.75 H9.5 N2 Ni1 O2.25 Se2'
_chemical_formula_moiety
;
C10 H8 N2 Ni1 O2 Se2,0.25(C3 H6 O1)
;
_journal_coden_Cambridge 1267
_journal_volume 224
_journal_year 2009
_journal_page_first 327
_journal_name_full 'Z.Kristallogr.-New Cryst.Struct. '
loop_
_publ_author_name
"De-Zhong Niu"
"De-Liang Ma"
"Feng Gao"
"Li-Yuan Xie"
_chemical_name_systematic
;
bis(2-selenopyridine-N-oxide)-nickel(ii) acetone solvate
;
_chemical_name_common
;
bis(2-selanyl-pyridin-1-olato)-nickel(ii) acetone solvate
;
_chemical_melting_point 457.65
_cell_volume   2777.159
_exptl_crystal_colour 'orange'
_exptl_crystal_density_diffrn 2.006
_exptl_special_details
;
Melting point range 457.65-458.65K

;
_exptl_crystal_description 'square'
_exptl_crystal_preparation 'acetone/DMF'
_diffrn_ambient_temperature 298
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.0359
_refine_ls_wR_factor_gt 0.0359
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'C 2/c'
_symmetry_Int_Tables_number 15
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2+x,1/2+y,z
3 -x,y,1/2-z
4 1/2-x,1/2+y,1/2-z
5 -x,-y,-z
6 -1/2-x,-1/2-y,-z
7 x,-y,-1/2+z
8 -1/2+x,-1/2-y,-1/2+z
_cell_length_a 16.3854(19)
_cell_length_b 7.7744(14)
_cell_length_c 21.821(2)
_cell_angle_alpha 90
_cell_angle_beta 92.452(2)
_cell_angle_gamma 90
_cell_formula_units_Z 8
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
N 0.68
Ni 1.24
O 0.68
Se 1.22
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Ni1 Ni 0.61327(4) 0.37478(8) 0.39551(3)
Se1 Se 0.64103(3) 0.34293(7) 0.49676(2)
Se2 Se 0.73716(4) 0.48034(9) 0.37613(3)
N1 N 0.4833(2) 0.2500(5) 0.46145(18)
N2 N 0.6395(2) 0.4357(5) 0.27145(18)
O1 O 0.5074(2) 0.2940(5) 0.40488(15)
O2 O 0.5841(2) 0.3832(5) 0.31109(15)
C1 C 0.5342(3) 0.2651(6) 0.5108(2)
C2 C 0.5063(4) 0.2183(8) 0.5664(2)
H1 H 0.54120 0.22610 0.60100
C3 C 0.4284(4) 0.1604(8) 0.5723(3)
H2 H 0.40960 0.13240 0.61070
C4 C 0.3783(4) 0.1440(7) 0.5205(3)
H3 H 0.32570 0.10100 0.52330
C5 C 0.4061(3) 0.1911(7) 0.4654(3)
H4 H 0.37210 0.18290 0.43030
C6 C 0.7139(3) 0.4883(6) 0.2907(2)
C7 C 0.7676(4) 0.5362(7) 0.2478(3)
H5 H 0.81980 0.57160 0.26060
C8 C 0.7470(4) 0.5336(7) 0.1868(3)
H6 H 0.78480 0.56400 0.15810
C9 C 0.6677(4) 0.4839(7) 0.1682(3)
H7 H 0.65120 0.48510 0.12680
C10 C 0.6146(4) 0.4336(7) 0.2114(2)
H8 H 0.56200 0.39840 0.19970
O3 O 0.50000 0.804(2) 0.25000
C11 C 0.50000 0.969(3) 0.25000
C12 C 0.4624(10) 1.0356(16) 0.3101(7)
H9 H 0.40390 1.03340 0.30550
H10 H 0.48040 1.15120 0.31810
H11 H 0.47980 0.96300 0.34380
C12B C 0.5376(10) 1.0356(16) 0.1899(7)
H9B H 0.59610 1.03340 0.19450
H10B H 0.51960 1.15120 0.18190
H11B H 0.52020 0.96300 0.15620
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Ni1 Se1 2.250 1_555 1_555
Se1 C1 1.889 1_555 1_555
Se2 Ni1 2.246 1_555 1_555
N1 O1 1.356 1_555 1_555
N2 O2 1.344 1_555 1_555
O1 Ni1 1.864 1_555 1_555
O2 Ni1 1.884 1_555 1_555
C1 N1 1.339 1_555 1_555
C2 C1 1.364 1_555 1_555
H1 C2 0.929 1_555 1_555
C3 C2 1.365 1_555 1_555
H2 C3 0.931 1_555 1_555
C4 C3 1.374 1_555 1_555
H3 C4 0.929 1_555 1_555
C5 N1 1.351 1_555 1_555
H4 C5 0.930 1_555 1_555
C6 Se2 1.888 1_555 1_555
C7 C6 1.364 1_555 1_555
H5 C7 0.930 1_555 1_555
C8 C7 1.359 1_555 1_555
H6 C8 0.930 1_555 1_555
C9 C8 1.399 1_555 1_555
H7 C9 0.932 1_555 1_555
C10 N2 1.356 1_555 1_555
H8 C10 0.930 1_555 1_555
O3 C11 1.283 1_555 1_555
C11 C12 1.561 1_555 1_555
C12 H9 0.960 1_555 1_555
H10 C12 0.960 1_555 1_555
H11 C12 0.961 1_555 1_555
C12B C11 1.561 1_555 1_555
H9B C12B 0.960 1_555 1_555
H10B C12B 0.960 1_555 1_555
H11B C12B 0.961 1_555 1_555
N2 C6 1.336 1_555 1_555
C4 C5 1.354 1_555 1_555
C9 C10 1.367 1_555 1_555
#END

data_CSD_CIF_IBUNEA
_audit_creation_date 2012-02-03
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD IBUNEA
_database_code_depnum_ccdc_archive 'CCDC 856852'
_chemical_formula_sum 'C80 H100 N4 O6 Re2'
_chemical_formula_moiety
;
C80 H100 N4 O6 Re2
;
_journal_coden_Cambridge 9
_journal_volume 50
_journal_year 2011
_journal_page_first 9864
_journal_name_full 'Inorg.Chem. '
loop_
_publ_author_name
"C.A.Lippert"
"K.I.Hardcastle"
"J.D.Soper"
_chemical_name_systematic
;
bis(μ₂-oxo)-tetrakis(bis(3,5-di-t-butyl-2-oxidophenyl)amido)-di-rhenium(v)
;
_cell_volume   3749.989
_exptl_crystal_colour 'black'
_exptl_crystal_density_diffrn 1.405
_exptl_crystal_description 'plate'
_diffrn_ambient_temperature 173
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.0433
_refine_ls_wR_factor_gt 0.0433
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'C 2'
_symmetry_Int_Tables_number 5
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y,-z
3 1/2+x,1/2+y,z
4 1/2-x,1/2+y,-z
_cell_length_a 25.507(8)
_cell_length_b 14.111(4)
_cell_length_c 10.667(3)
_cell_angle_alpha 90
_cell_angle_beta 102.387(4)
_cell_angle_gamma 90
_cell_formula_units_Z 2
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
N 0.68
O 0.68
Re 1.29
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C 0.4150(4) 0.0027(7) 0.8071(12)
C2 C 0.3848(4) -0.0333(6) 0.7079(9)
H1 H 0.39680 -0.03140 0.62960
C3 C 0.3340(4) -0.0764(8) 0.7069(15)
H2 H 0.31200 -0.09770 0.62850
C4 C 0.3176(4) -0.0865(8) 0.8177(12)
H3 H 0.28620 -0.12290 0.81750
C5 C 0.3449(4) -0.0454(8) 0.9349(13)
H4 H 0.33040 -0.04800 1.00980
C6 C 0.39404(12) -0.0006(2) 0.9361(3)
H5 H 0.41430 0.02700 1.01260
C7 C 0.50131(12) 0.0104(2) 0.7687(3)
C8 C 0.51121(12) -0.0863(2) 0.7643(3)
H6 H 0.48810 -0.13060 0.79410
C9 C 0.55460(12) -0.1187(2) 0.7168(3)
C10 C 0.58809(12) -0.0544(2) 0.6737(3)
H7 H 0.61810 -0.07680 0.64080
C11 C 0.57819(12) 0.0422(2) 0.6781(3)
C12 C 0.53480(12) 0.0747(2) 0.7256(3)
C13 C 0.56819(12) -0.2252(2) 0.7171(3)
C14 C 0.61818(12) -0.2414(2) 0.8124(3)
H8 H 0.61290 -0.22410 0.89790
H9 H 0.64690 -0.20250 0.79110
H10 H 0.62810 -0.30850 0.81190
C15 C 0.5764(6) -0.2538(7) 0.5817(12)
H11 H 0.58590 -0.32110 0.58170
H12 H 0.60530 -0.21560 0.56020
H13 H 0.54310 -0.24260 0.51790
C16 C 0.5257(5) -0.2880(7) 0.7521(15)
H14 H 0.52020 -0.27030 0.83720
H15 H 0.53720 -0.35430 0.75330
H16 H 0.49200 -0.28020 0.68860
C17 C 0.6169(3) 0.1179(6) 0.6385(7)
C18 C 0.5868(3) 0.1919(11) 0.5289(7)
H17 H 0.56850 0.15650 0.45290
H18 H 0.61330 0.23480 0.50530
H19 H 0.56030 0.22890 0.56260
C19 C 0.6435(3) 0.1973(7) 0.7544(6)
H20 H 0.66390 0.16350 0.82950
H21 H 0.61460 0.23360 0.77900
H22 H 0.66750 0.24060 0.72160
C20 C 0.6626(4) 0.0643(7) 0.5872(10)
H23 H 0.64630 0.01890 0.52070
H24 H 0.68580 0.03040 0.65830
H25 H 0.68400 0.11030 0.55100
C21 C 0.5103(4) 0.3735(7) 0.7649(8)
C22 C 0.5632(3) 0.3891(6) 0.8556(9)
H26 H 0.56920 0.36400 0.94010
C23 C 0.6040(3) 0.4406(7) 0.8160(11)
H27 H 0.63590 0.45760 0.87590
C24 C 0.5966(4) 0.4666(7) 0.6849(9)
H28 H 0.62560 0.49350 0.65430
C25 C 0.5491(4) 0.4536(6) 0.6034(9)
H29 H 0.54410 0.47460 0.51700
C26 C 0.50754(11) 0.4101(2) 0.6445(3)
H30 H 0.47420 0.40500 0.58470
C27 C 0.42175(11) 0.3649(2) 0.7919(3)
C28 C 0.38127(11) 0.2985(2) 0.7892(3)
C29 C 0.32829(11) 0.3280(2) 0.7742(3)
C30 C 0.31579(11) 0.4239(2) 0.7618(3)
H31 H 0.27920 0.44430 0.75140
C31 C 0.35627(11) 0.4903(2) 0.7645(3)
C32 C 0.40925(11) 0.4608(2) 0.7795(3)
H32 H 0.43720 0.50670 0.78140
C33 C 0.28393(11) 0.2528(2) 0.7851(3)
C34 C 0.27979(11) 0.1796(2) 0.6839(3)
H33 H 0.31440 0.14750 0.69230
H34 H 0.26990 0.20970 0.59930
H35 H 0.25230 0.13320 0.69310
C35 C 0.2960(4) 0.2080(9) 0.9187(9)
H36 H 0.33080 0.17560 0.93310
H37 H 0.26780 0.16210 0.92510
H38 H 0.29710 0.25750 0.98360
C36 C 0.2284(4) 0.303(1) 0.7696(16)
H39 H 0.20090 0.25600 0.77680
H40 H 0.21910 0.33360 0.68530
H41 H 0.23040 0.35090 0.83700
C37 C 0.3406(3) 0.5955(6) 0.7637(8)
C38 C 0.3008(5) 0.6193(9) 0.6413(11)
H42 H 0.26950 0.57760 0.63230
H43 H 0.31770 0.61030 0.56780
H44 H 0.28940 0.68540 0.64430
C39 C 0.3132(6) 0.6194(10) 0.8716(15)
H45 H 0.28220 0.57760 0.86750
H46 H 0.30110 0.68550 0.86330
H47 H 0.33840 0.61080 0.95410
C40 C 0.3887(4) 0.6640(9) 0.7742(15)
H48 H 0.37590 0.72950 0.77380
H49 H 0.40570 0.65410 0.70110
H50 H 0.41480 0.65170 0.85430
N1 N 0.4705(3) 0.0477(6) 0.8129(8)
N2 N 0.4634(4) 0.3186(6) 0.8192(9)
O1 O 0.51982(17) 0.1700(4) 0.7319(4)
O2 O 0.39746(19) 0.2067(3) 0.7913(4)
O3 O 0.54347(13) 0.1790(6) 0.9772(3)
Re1 Re 0.475039(7) 0.18508(4) 0.858075(17)
C1A C 0.5850(4) 0.0027(7) 1.1929(12)
C2A C 0.6152(4) -0.0333(6) 1.2921(9)
H1A H 0.60320 -0.03140 1.37040
C3A C 0.6660(4) -0.0764(8) 1.2931(15)
H2A H 0.68800 -0.09770 1.37150
C4A C 0.6824(4) -0.0865(8) 1.1823(12)
H3A H 0.71380 -0.12290 1.18250
C5A C 0.6551(4) -0.0454(8) 1.0651(13)
H4A H 0.66960 -0.04800 0.99020
C6A C 0.60596(12) -0.0006(2) 1.0639(3)
H5A H 0.58570 0.02700 0.98740
C7A C 0.49869(12) 0.0104(2) 1.2313(3)
C8A C 0.48879(12) -0.0863(2) 1.2357(3)
H6A H 0.51190 -0.13060 1.20590
C9A C 0.44540(12) -0.1187(2) 1.2832(3)
C10A C 0.41191(12) -0.0544(2) 1.3263(3)
H7A H 0.38190 -0.07680 1.35920
C11A C 0.42181(12) 0.0422(2) 1.3219(3)
C12A C 0.46520(12) 0.0747(2) 1.2744(3)
C13A C 0.43181(12) -0.2252(2) 1.2829(3)
C14A C 0.38182(12) -0.2414(2) 1.1876(3)
H8A H 0.38710 -0.22410 1.10210
H9A H 0.35310 -0.20250 1.20890
H10A H 0.37190 -0.30850 1.18810
C15A C 0.4236(6) -0.2538(7) 1.4183(12)
H11A H 0.41410 -0.32110 1.41830
H12A H 0.39470 -0.21560 1.43980
H13A H 0.45690 -0.24260 1.48210
C16A C 0.4743(5) -0.2880(7) 1.2479(15)
H14A H 0.47980 -0.27030 1.16280
H15A H 0.46280 -0.35430 1.24670
H16A H 0.50800 -0.28020 1.31140
C17A C 0.3831(3) 0.1179(6) 1.3615(7)
C18A C 0.4132(3) 0.1919(11) 1.4711(7)
H17A H 0.43150 0.15650 1.54710
H18A H 0.38670 0.23480 1.49470
H19A H 0.43970 0.22890 1.43740
C19A C 0.3565(3) 0.1973(7) 1.2456(6)
H20A H 0.33610 0.16350 1.17050
H21A H 0.38540 0.23360 1.22100
H22A H 0.33250 0.24060 1.27840
C20A C 0.3374(4) 0.0643(7) 1.4128(10)
H23A H 0.35370 0.01890 1.47930
H24A H 0.31420 0.03040 1.34170
H25A H 0.31600 0.11030 1.44900
C21A C 0.4897(4) 0.3735(7) 1.2351(8)
C22A C 0.4368(3) 0.3891(6) 1.1444(9)
H26A H 0.43080 0.36400 1.05990
C23A C 0.3960(3) 0.4406(7) 1.1840(11)
H27A H 0.36410 0.45760 1.12410
C24A C 0.4034(4) 0.4666(7) 1.3151(9)
H28A H 0.37440 0.49350 1.34570
C25A C 0.4509(4) 0.4536(6) 1.3966(9)
H29A H 0.45590 0.47460 1.48300
C26A C 0.49246(11) 0.4101(2) 1.3555(3)
H30A H 0.52580 0.40500 1.41530
C27A C 0.57825(11) 0.3649(2) 1.2081(3)
C28A C 0.61873(11) 0.2985(2) 1.2108(3)
C29A C 0.67171(11) 0.3280(2) 1.2258(3)
C30A C 0.68421(11) 0.4239(2) 1.2382(3)
H31A H 0.72080 0.44430 1.24860
C31A C 0.64373(11) 0.4903(2) 1.2355(3)
C32A C 0.59075(11) 0.4608(2) 1.2205(3)
H32A H 0.56280 0.50670 1.21860
C33A C 0.71607(11) 0.2528(2) 1.2149(3)
C34A C 0.72021(11) 0.1796(2) 1.3161(3)
H33A H 0.68560 0.14750 1.30770
H34A H 0.73010 0.20970 1.40070
H35A H 0.74770 0.13320 1.30690
C35A C 0.7040(4) 0.2080(9) 1.0813(9)
H36A H 0.66920 0.17560 1.06690
H37A H 0.73220 0.16210 1.07490
H38A H 0.70290 0.25750 1.01640
C36A C 0.7716(4) 0.303(1) 1.2304(16)
H39A H 0.79910 0.25600 1.22320
H40A H 0.78090 0.33360 1.31470
H41A H 0.76960 0.35090 1.16300
C37A C 0.6594(3) 0.5955(6) 1.2363(8)
C38A C 0.6992(5) 0.6193(9) 1.3587(11)
H42A H 0.73050 0.57760 1.36770
H43A H 0.68230 0.61030 1.43220
H44A H 0.71060 0.68540 1.35570
C39A C 0.6868(6) 0.6194(10) 1.1284(15)
H45A H 0.71780 0.57760 1.13250
H46A H 0.69890 0.68550 1.13670
H47A H 0.66160 0.61080 1.04590
C40A C 0.6113(4) 0.6640(9) 1.2258(15)
H48A H 0.62410 0.72950 1.22620
H49A H 0.59430 0.65410 1.29890
H50A H 0.58520 0.65170 1.14570
N1A N 0.5295(3) 0.0477(6) 1.1871(8)
N2A N 0.5366(4) 0.3186(6) 1.1808(9)
O1A O 0.48018(17) 0.1700(4) 1.2681(4)
O2A O 0.60254(19) 0.2067(3) 1.2087(4)
O3A O 0.45653(13) 0.1790(6) 1.0228(3)
Re1A Re 0.524961(7) 0.18508(4) 1.141925(17)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
C1 C2 1.273 1_555 1_555
C2 H1 0.950 1_555 1_555
C3 C2 1.429 1_555 1_555
H2 C3 0.950 1_555 1_555
C4 C3 1.343 1_555 1_555
H3 C4 0.951 1_555 1_555
C5 C4 1.418 1_555 1_555
H4 C5 0.950 1_555 1_555
C6 C1 1.580 1_555 1_555
H5 C6 0.951 1_555 1_555
C7 C8 1.390 1_555 1_555
C8 H6 0.959 1_555 1_555
C9 C8 1.390 1_555 1_555
C10 C9 1.390 1_555 1_555
H7 C10 0.961 1_555 1_555
C11 C10 1.389 1_555 1_555
C12 C7 1.390 1_555 1_555
C13 C9 1.542 1_555 1_555
C14 C13 1.468 1_555 1_555
H8 C14 0.981 1_555 1_555
H9 C14 0.980 1_555 1_555
H10 C14 0.980 1_555 1_555
C15 C13 1.556 1_555 1_555
H11 C15 0.980 1_555 1_555
H12 C15 0.979 1_555 1_555
H13 C15 0.981 1_555 1_555
C16 C13 1.508 1_555 1_555
H14 C16 0.980 1_555 1_555
H15 C16 0.980 1_555 1_555
H16 C16 0.980 1_555 1_555
C17 C11 1.573 1_555 1_555
C18 C17 1.631 1_555 1_555
H17 C18 0.981 1_555 1_555
H18 C18 0.980 1_555 1_555
H19 C18 0.981 1_555 1_555
C19 C17 1.698 1_555 1_555
H20 C19 0.980 1_555 1_555
H21 C19 0.979 1_555 1_555
H22 C19 0.981 1_555 1_555
C20 C17 1.582 1_555 1_555
H23 C20 0.980 1_555 1_555
H24 C20 0.981 1_555 1_555
H25 C20 0.979 1_555 1_555
C21 C22 1.498 1_555 1_555
C22 H26 0.950 1_555 1_555
C23 C22 1.406 1_555 1_555
H27 C23 0.951 1_555 1_555
C24 C23 1.419 1_555 1_555
H28 C24 0.949 1_555 1_555
C25 C24 1.344 1_555 1_555
H29 C25 0.950 1_555 1_555
C26 C21 1.372 1_555 1_555
H30 C26 0.950 1_555 1_555
C27 C28 1.390 1_555 1_555
C28 C29 1.390 1_555 1_555
C29 C30 1.390 1_555 1_555
C30 H31 0.960 1_555 1_555
C31 C30 1.390 1_555 1_555
C32 C27 1.390 1_555 1_555
H32 C32 0.960 1_555 1_555
C33 C29 1.574 1_555 1_555
C34 C33 1.481 1_555 1_555
H33 C34 0.979 1_555 1_555
H34 C34 0.980 1_555 1_555
H35 C34 0.980 1_555 1_555
C35 C33 1.529 1_555 1_555
H36 C35 0.981 1_555 1_555
H37 C35 0.981 1_555 1_555
H38 C35 0.980 1_555 1_555
C36 C33 1.560 1_555 1_555
H39 C36 0.980 1_555 1_555
H40 C36 0.980 1_555 1_555
H41 C36 0.980 1_555 1_555
C37 C31 1.537 1_555 1_555
C38 C37 1.510 1_555 1_555
H42 C38 0.980 1_555 1_555
H43 C38 0.981 1_555 1_555
H44 C38 0.980 1_555 1_555
C39 C37 1.507 1_555 1_555
H45 C39 0.980 1_555 1_555
H46 C39 0.980 1_555 1_555
H47 C39 0.980 1_555 1_555
C40 C37 1.547 1_555 1_555
H48 C40 0.980 1_555 1_555
H49 C40 0.980 1_555 1_555
H50 C40 0.979 1_555 1_555
N1 C1 1.541 1_555 1_555
N2 C21 1.632 1_555 1_555
O1 C12 1.404 1_555 1_555
O2 C28 1.358 1_555 1_555
O3 Re1 1.928 1_555 1_555
Re1 N1 1.995 1_555 1_555
C1A C2A 1.273 1_555 1_555
C2A H1A 0.950 1_555 1_555
C3A C2A 1.429 1_555 1_555
H2A C3A 0.950 1_555 1_555
C4A C3A 1.343 1_555 1_555
H3A C4A 0.951 1_555 1_555
C5A C4A 1.418 1_555 1_555
H4A C5A 0.950 1_555 1_555
C6A C1A 1.580 1_555 1_555
H5A C6A 0.951 1_555 1_555
C7A C8A 1.390 1_555 1_555
C8A H6A 0.959 1_555 1_555
C9A C8A 1.390 1_555 1_555
C10A C9A 1.390 1_555 1_555
H7A C10A 0.961 1_555 1_555
C11A C10A 1.389 1_555 1_555
C12A C7A 1.390 1_555 1_555
C13A C9A 1.542 1_555 1_555
C14A C13A 1.468 1_555 1_555
H8A C14A 0.981 1_555 1_555
H9A C14A 0.980 1_555 1_555
H10A C14A 0.980 1_555 1_555
C15A C13A 1.556 1_555 1_555
H11A C15A 0.980 1_555 1_555
H12A C15A 0.979 1_555 1_555
H13A C15A 0.981 1_555 1_555
C16A C13A 1.508 1_555 1_555
H14A C16A 0.980 1_555 1_555
H15A C16A 0.980 1_555 1_555
H16A C16A 0.980 1_555 1_555
C17A C11A 1.573 1_555 1_555
C18A C17A 1.631 1_555 1_555
H17A C18A 0.981 1_555 1_555
H18A C18A 0.980 1_555 1_555
H19A C18A 0.981 1_555 1_555
C19A C17A 1.698 1_555 1_555
H20A C19A 0.980 1_555 1_555
H21A C19A 0.979 1_555 1_555
H22A C19A 0.981 1_555 1_555
C20A C17A 1.582 1_555 1_555
H23A C20A 0.980 1_555 1_555
H24A C20A 0.981 1_555 1_555
H25A C20A 0.979 1_555 1_555
C21A C22A 1.498 1_555 1_555
C22A H26A 0.950 1_555 1_555
C23A C22A 1.406 1_555 1_555
H27A C23A 0.951 1_555 1_555
C24A C23A 1.419 1_555 1_555
H28A C24A 0.949 1_555 1_555
C25A C24A 1.344 1_555 1_555
H29A C25A 0.950 1_555 1_555
C26A C21A 1.372 1_555 1_555
H30A C26A 0.950 1_555 1_555
C27A C28A 1.390 1_555 1_555
C28A C29A 1.390 1_555 1_555
C29A C30A 1.390 1_555 1_555
C30A H31A 0.960 1_555 1_555
C31A C30A 1.390 1_555 1_555
C32A C27A 1.390 1_555 1_555
H32A C32A 0.960 1_555 1_555
C33A C29A 1.574 1_555 1_555
C34A C33A 1.481 1_555 1_555
H33A C34A 0.979 1_555 1_555
H34A C34A 0.980 1_555 1_555
H35A C34A 0.980 1_555 1_555
C35A C33A 1.529 1_555 1_555
H36A C35A 0.981 1_555 1_555
H37A C35A 0.981 1_555 1_555
H38A C35A 0.980 1_555 1_555
C36A C33A 1.560 1_555 1_555
H39A C36A 0.980 1_555 1_555
H40A C36A 0.980 1_555 1_555
H41A C36A 0.980 1_555 1_555
C37A C31A 1.537 1_555 1_555
C38A C37A 1.510 1_555 1_555
H42A C38A 0.980 1_555 1_555
H43A C38A 0.981 1_555 1_555
H44A C38A 0.980 1_555 1_555
C39A C37A 1.507 1_555 1_555
H45A C39A 0.980 1_555 1_555
H46A C39A 0.980 1_555 1_555
H47A C39A 0.980 1_555 1_555
C40A C37A 1.547 1_555 1_555
H48A C40A 0.980 1_555 1_555
H49A C40A 0.980 1_555 1_555
H50A C40A 0.979 1_555 1_555
N1A C1A 1.541 1_555 1_555
N2A C21A 1.632 1_555 1_555
O1A C12A 1.404 1_555 1_555
O2A C28A 1.358 1_555 1_555
O3A Re1 1.917 1_555 1_555
Re1A O3 1.917 1_555 1_555
C5 C6 1.401 1_555 1_555
C7 N1 1.130 1_555 1_555
C11 C12 1.390 1_555 1_555
C25 C26 1.376 1_555 1_555
C27 N2 1.228 1_555 1_555
C31 C32 1.390 1_555 1_555
N2 Re1 1.938 1_555 1_555
O1 Re1 1.955 1_555 1_555
O2 Re1 1.978 1_555 1_555
C5A C6A 1.401 1_555 1_555
C7A N1A 1.130 1_555 1_555
C11A C12A 1.390 1_555 1_555
C25A C26A 1.376 1_555 1_555
C27A N2A 1.228 1_555 1_555
C31A C32A 1.390 1_555 1_555
N1A Re1A 1.995 1_555 1_555
N2A Re1A 1.938 1_555 1_555
O1A Re1A 1.955 1_555 1_555
O2A Re1A 1.978 1_555 1_555
O3A Re1A 1.928 1_555 1_555
#END

data_CSD_CIF_IFEVUK
_audit_creation_date 2002-09-05
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD IFEVUK
_chemical_formula_sum 'C26 H23 Fe1 Rh1'
_chemical_formula_moiety
;
C26 H23 Fe1 Rh1
;
_journal_coden_Cambridge 579
_journal_volume 21
_journal_year 2002
_journal_page_first 565
_journal_name_full 'Organometallics '
loop_
_publ_author_name
"S.Santi"
"A.Ceccon"
"L.Crociani"
"A.Gambaro"
"P.Ganis"
"M.Tiso"
"A.Venzo"
"A.Bacchi"
_chemical_name_systematic
;
(η⁵-1-Ferrocenylindenyl)-(η⁴-norbornadienyl)-rhodium
;
_chemical_melting_point 394.15
_cell_volume   1966.922
_exptl_crystal_colour 'orange'
_exptl_crystal_density_diffrn 1.669
_exptl_crystal_preparation 'pentane'
_diffrn_ambient_temperature 293
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.0393
_refine_ls_wR_factor_gt 0.0393
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 21/c'
_symmetry_Int_Tables_number 14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,1/2+y,1/2-z
3 -x,-y,-z
4 x,-1/2-y,-1/2+z
_cell_length_a 10.779(2)
_cell_length_b 9.982(2)
_cell_length_c 18.309(5)
_cell_angle_alpha 90
_cell_angle_beta 93.19(2)
_cell_angle_gamma 90
_cell_formula_units_Z 4
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
Fe 1.34
Rh 1.45
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Fe1 Fe 0.6853(1) -0.0237(1) 0.8913(1)
Rh1 Rh 0.8605(1) 0.1055(1) 0.6388(1)
C1 C 0.5314(6) 0.0763(7) 0.8503(4)
C2 C 0.6241(6) 0.1680(7) 0.8758(4)
C3 C 0.7300(6) 0.1461(5) 0.8364(4)
C4 C 0.7062(5) 0.0398(5) 0.7859(3)
C5 C 0.5827(6) -0.0046(6) 0.7964(4)
C6 C 0.7879(5) -0.0150(5) 0.7313(3)
C7 C 0.7448(5) -0.0741(5) 0.6640(3)
C8 C 0.8480(6) -0.1145(5) 0.6262(3)
C9 C 0.9579(6) -0.0964(5) 0.6719(3)
C10 C 0.9201(5) -0.0307(5) 0.7369(3)
C11 C 1.0122(5) 0.0039(5) 0.7909(4)
C12 C 1.1351(6) -0.0275(6) 0.7808(4)
C13 C 1.1689(6) -0.0947(6) 0.7177(4)
C14 C 1.0836(6) -0.1278(5) 0.6634(4)
C15 C 0.7984(7) -0.1831(7) 0.9113(4)
C16 C 0.8307(7) -0.0773(9) 0.9612(5)
C17 C 0.7251(8) -0.0512(7) 1.0003(4)
C18 C 0.6308(6) -0.1390(6) 0.9759(4)
C19 C 0.6761(6) -0.2184(5) 0.9213(3)
C20 C 0.9338(6) 0.2982(5) 0.6660(4)
C21 C 0.8054(6) 0.3055(5) 0.6588(4)
C22 C 0.7738(5) 0.3461(6) 0.5789(4)
C23 C 0.8091(5) 0.2143(6) 0.5439(4)
C24 C 0.9375(5) 0.2046(6) 0.5495(3)
C25 C 0.9799(5) 0.3321(5) 0.5914(4)
C26 C 0.8851(5) 0.4338(7) 0.5617(5)
H1 H 0.45110 0.07040 0.86620
H2 H 0.61610 0.23160 0.91230
H3 H 0.80410 0.19360 0.84230
H4 H 0.54260 -0.07520 0.77170
H5 H 0.66200 -0.08440 0.64780
H6 H 0.84510 -0.14780 0.57870
H7 H 0.99080 0.04760 0.83320
H8 H 1.19610 -0.00370 0.81630
H9 H 1.25180 -0.11720 0.71300
H10 H 1.10780 -0.17050 0.62130
H11 H 0.85000 -0.22140 0.87800
H12 H 0.90710 -0.03410 0.96670
H13 H 0.71880 0.01370 1.03640
H14 H 0.55150 -0.14350 0.99330
H15 H 0.63170 -0.28470 0.89560
H16 H 0.745(3) 0.316(4) 0.693(2)
H17 H 0.883(5) 0.511(5) 0.587(3)
H18 H 1.066(5) 0.345(5) 0.589(3)
H19 H 0.982(5) 0.296(5) 0.706(3)
H20 H 0.765(4) 0.172(4) 0.512(3)
H21 H 0.698(3) 0.375(4) 0.575(2)
H22 H 0.993(5) 0.159(6) 0.522(3)
H23 H 0.891(4) 0.454(4) 0.516(3)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Fe1 C1 2.043 1_555 1_555
Rh1 C6 2.253 1_555 1_555
C1 C2 1.415 1_555 1_555
C2 Fe1 2.039 1_555 1_555
C3 Fe1 2.042 1_555 1_555
C4 Fe1 2.055 1_555 1_555
C5 Fe1 2.016 1_555 1_555
C6 C4 1.474 1_555 1_555
C7 Rh1 2.246 1_555 1_555
C8 Rh1 2.211 1_555 1_555
C9 Rh1 2.337 1_555 1_555
C10 Rh1 2.315 1_555 1_555
C11 C10 1.405 1_555 1_555
C12 C11 1.384 1_555 1_555
C13 C12 1.402 1_555 1_555
C14 C9 1.408 1_555 1_555
C15 Fe1 2.025 1_555 1_555
C16 Fe1 2.039 1_555 1_555
C17 Fe1 2.036 1_555 1_555
C18 Fe1 2.042 1_555 1_555
C19 Fe1 2.024 1_555 1_555
C20 Rh1 2.128 1_555 1_555
C21 Rh1 2.121 1_555 1_555
C22 C21 1.538 1_555 1_555
C23 Rh1 2.097 1_555 1_555
C24 Rh1 2.119 1_555 1_555
C25 C20 1.517 1_555 1_555
C26 C22 1.532 1_555 1_555
H1 C1 0.930 1_555 1_555
H2 C2 0.929 1_555 1_555
H3 C3 0.930 1_555 1_555
H4 C5 0.931 1_555 1_555
H5 C7 0.930 1_555 1_555
H6 C8 0.930 1_555 1_555
H7 C11 0.929 1_555 1_555
H8 C12 0.929 1_555 1_555
H9 C13 0.930 1_555 1_555
H10 C14 0.931 1_555 1_555
H11 C15 0.930 1_555 1_555
H12 C16 0.930 1_555 1_555
H13 C17 0.931 1_555 1_555
H14 C18 0.930 1_555 1_555
H15 C19 0.929 1_555 1_555
H16 C21 0.934 1_555 1_555
H17 C26 0.900 1_555 1_555
H18 C25 0.940 1_555 1_555
H19 C20 0.874 1_555 1_555
H20 C23 0.845 1_555 1_555
H21 C22 0.866 1_555 1_555
H22 C24 0.923 1_555 1_555
H23 C26 0.866 1_555 1_555
C1 C5 1.412 1_555 1_555
C2 C3 1.401 1_555 1_555
C3 C4 1.421 1_555 1_555
C4 C5 1.426 1_555 1_555
C6 C10 1.432 1_555 1_555
C6 C7 1.421 1_555 1_555
C7 C8 1.402 1_555 1_555
C8 C9 1.423 1_555 1_555
C9 C10 1.437 1_555 1_555
C13 C14 1.357 1_555 1_555
C15 C16 1.427 1_555 1_555
C15 C19 1.387 1_555 1_555
C16 C17 1.402 1_555 1_555
C17 C18 1.397 1_555 1_555
C18 C19 1.386 1_555 1_555
C20 C21 1.385 1_555 1_555
C22 C23 1.521 1_555 1_555
C23 C24 1.386 1_555 1_555
C24 C25 1.542 1_555 1_555
C25 C26 1.519 1_555 1_555
#END

data_CSD_CIF_IHEKEM
_audit_creation_date 2010-05-14
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD IHEKEM
_database_code_depnum_ccdc_archive 'CCDC 666764'
_chemical_formula_sum 'C37 H40 Cl1 N3 O1 P2 Pd1 S1'
_chemical_formula_moiety
;
C35 H34 N3 P2 Pd1 S1 1+,Cl1 1-,C2 H6 O1
;
_journal_coden_Cambridge 29
_journal_volume 635
_journal_year 2009
_journal_page_first 1447
_journal_name_full 'Z.Anorg.Allg.Chem. '
loop_
_publ_author_name
"T.S.Lobana"
"G.Bawa"
"G.Hundal"
"R.J.Butcher"
"A.Castineiras"
_chemical_name_systematic
;
(Benzaldehyde 
thiosemicarbazonato-N,S)-(1,3-bis(diphenylphosphino)propane-P,P')-palladium(ii
) chloride ethanol solvate
;
_cell_volume   1711.496
_exptl_crystal_density_diffrn 1.511
_exptl_crystal_description 'block'
_diffrn_ambient_temperature 295
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.0421
_refine_ls_wR_factor_gt 0.0421
_symmetry_cell_setting triclinic
_symmetry_space_group_name_H-M 'P -1'
_symmetry_Int_Tables_number 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,-z
_cell_length_a 9.832(1)
_cell_length_b 9.872(1)
_cell_length_c 18.491(2)
_cell_angle_alpha 79.40(1)
_cell_angle_beta 80.7
_cell_angle_gamma 78.03(1)
_cell_formula_units_Z 2
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
Cl 0.99
N 0.68
O 0.68
P 1.05
Pd 1.39
S 1.02
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C 0.2750(5) -0.0953(4) 0.9082(3)
C2 C 0.1758(6) -0.1811(5) 0.9227(3)
H1 H 0.08120 -0.14150 0.92380
C3 C 0.2167(7) -0.3259(6) 0.9354(4)
H2 H 0.14970 -0.38300 0.94380
C4 C 0.3550(7) -0.3843(6) 0.9357(3)
H3 H 0.38180 -0.48140 0.94420
C5 C 0.4543(6) -0.3024(6) 0.9238(4)
H4 H 0.54820 -0.34310 0.92530
C6 C 0.4146(5) -0.1568(5) 0.9091(3)
H5 H 0.48270 -0.10080 0.89990
C7 C 0.2138(5) 0.1529(5) 0.9775(3)
C8 C 0.2482(5) 0.0605(5) 1.0410(3)
H6 H 0.28330 -0.03370 1.03830
C9 C 0.2302(6) 0.1086(6) 1.1086(3)
H7 H 0.25380 0.04650 1.15090
C10 C 0.1779(6) 0.2469(7) 1.1132(3)
H8 H 0.16420 0.27810 1.15880
C11 C 0.1456(6) 0.3397(6) 1.0505(4)
H9 H 0.11070 0.43370 1.05380
C12 C 0.1645(6) 0.2946(5) 0.9831(3)
H10 H 0.14450 0.35860 0.94090
C13 C 0.3359(6) -0.0773(5) 0.7077(3)
C14 C 0.4671(6) -0.1460(5) 0.7218(3)
H11 H 0.53010 -0.09670 0.73290
C15 C 0.5072(8) -0.2897(6) 0.7196(3)
H12 H 0.59740 -0.33560 0.72760
C16 C 0.4124(9) -0.3621(6) 0.7055(4)
H13 H 0.43780 -0.45820 0.70540
C17 C 0.2824(9) -0.2960(7) 0.6917(4)
H14 H 0.21960 -0.34640 0.68150
C18 C 0.2419(7) -0.1518(6) 0.6926(4)
H15 H 0.15240 -0.10630 0.68310
C19 C 0.3226(5) 0.2039(5) 0.6196(3)
C20 C 0.3068(6) 0.3488(5) 0.6109(3)
H16 H 0.28190 0.39430 0.65220
C21 C 0.3281(7) 0.4254(7) 0.5412(4)
H17 H 0.31850 0.52230 0.53570
C22 C 0.3632(8) 0.3598(8) 0.4798(4)
H18 H 0.37820 0.41150 0.43270
C23 C 0.3761(8) 0.2164(8) 0.4887(4)
H19 H 0.39810 0.17180 0.44710
C24 C 0.3573(6) 0.1380(6) 0.5575(3)
H20 H 0.36780 0.04100 0.56240
C25 C 0.0506(5) 0.1396(5) 0.8668(3)
H21 H -0.00950 0.10210 0.90940
H22 H 0.02360 0.24090 0.86030
C26 C 0.0212(5) 0.0899(6) 0.7989(3)
H23 H -0.07890 0.11290 0.79620
H24 H 0.04870 -0.01120 0.80450
C27 C 0.0978(5) 0.1546(6) 0.7262(3)
H25 H 0.07190 0.25570 0.72220
H26 H 0.06330 0.12770 0.68560
C28 C 0.6266(5) 0.3128(5) 0.8275(3)
C29 C 0.6240(6) 0.1982(6) 0.6650(3)
H27 H 0.56970 0.14620 0.64850
C30 C 0.7458(6) 0.2275(6) 0.6118(3)
C31 C 0.8342(6) 0.3138(7) 0.6163(3)
H28 H 0.82110 0.36000 0.65710
C32 C 0.9437(7) 0.3337(9) 0.5604(4)
H29 H 1.00290 0.39390 0.56390
C33 C 0.9655(8) 0.2672(10) 0.5014(4)
H30 H 1.03900 0.28230 0.46410
C34 C 0.8790(9) 0.176(1) 0.4956(4)
H31 H 0.89530 0.12750 0.45550
C35 C 0.7700(7) 0.1591(8) 0.5498(4)
H32 H 0.70980 0.10050 0.54560
C36 C 0.9907(7) 0.4878(6) 0.7794(4)
H33 H 0.98950 0.39110 0.77620
H34 H 0.92170 0.50880 0.82160
C37 C 1.1263(10) 0.4725(10) 0.8116(7)
H35 H 1.12580 0.40530 0.85630
H36 H 1.13490 0.56140 0.82270
H37 H 1.20400 0.44110 0.77630
N1 N 0.5769(4) 0.2302(4) 0.7303(2)
N2 N 0.6596(5) 0.3036(5) 0.7567(3)
N3 N 0.7062(5) 0.3793(6) 0.8563(3)
H38 H 0.77420 0.41300 0.82850
H39 H 0.68910 0.38830 0.90240
S1 S 0.49250(14) 0.24707(14) 0.88751(7)
Cl1 Cl 0.8676(10) 0.8353(15) 0.6869(4)
O1 O 0.9185(5) 0.5594(5) 0.7200(3)
H40 H 0.90570 0.64410 0.72040
P1 P 0.23103(13) 0.09343(12) 0.88838(7)
P2 P 0.28800(13) 0.10924(13) 0.71303(7)
Pd1 Pd 0.39734(4) 0.17194(3) 0.80001(2)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
C1 C2 1.384 1_555 1_555
C2 H1 0.930 1_555 1_555
C3 C2 1.389 1_555 1_555
H2 C3 0.930 1_555 1_555
C4 C3 1.363 1_555 1_555
H3 C4 0.931 1_555 1_555
C5 C4 1.359 1_555 1_555
H4 C5 0.930 1_555 1_555
C6 C1 1.382 1_555 1_555
H5 C6 0.930 1_555 1_555
C7 C8 1.390 1_555 1_555
C8 H6 0.930 1_555 1_555
C9 C8 1.390 1_555 1_555
H7 C9 0.930 1_555 1_555
C10 C9 1.369 1_555 1_555
H8 C10 0.930 1_555 1_555
C11 C10 1.375 1_555 1_555
H9 C11 0.930 1_555 1_555
C12 C7 1.399 1_555 1_555
H10 C12 0.929 1_555 1_555
C13 C14 1.368 1_555 1_555
C14 H11 0.930 1_555 1_555
C15 C14 1.398 1_555 1_555
H12 C15 0.930 1_555 1_555
C16 C15 1.368 1_555 1_555
H13 C16 0.930 1_555 1_555
C17 C16 1.350 1_555 1_555
H14 C17 0.929 1_555 1_555
C18 C13 1.383 1_555 1_555
H15 C18 0.929 1_555 1_555
C19 C20 1.388 1_555 1_555
C20 H16 0.930 1_555 1_555
C21 C20 1.377 1_555 1_555
H17 C21 0.930 1_555 1_555
C22 C21 1.371 1_555 1_555
H18 C22 0.931 1_555 1_555
C23 C22 1.376 1_555 1_555
H19 C23 0.929 1_555 1_555
C24 C19 1.384 1_555 1_555
H20 C24 0.931 1_555 1_555
C25 H21 0.969 1_555 1_555
H22 C25 0.970 1_555 1_555
C26 C25 1.518 1_555 1_555
H23 C26 0.970 1_555 1_555
H24 C26 0.969 1_555 1_555
C27 C26 1.529 1_555 1_555
H25 C27 0.970 1_555 1_555
H26 C27 0.971 1_555 1_555
C28 N2 1.312 1_555 1_555
C29 H27 0.930 1_555 1_555
C30 C29 1.464 1_555 1_555
C31 C30 1.358 1_555 1_555
H28 C31 0.930 1_555 1_555
C32 C31 1.385 1_555 1_555
H29 C32 0.931 1_555 1_555
C33 C32 1.340 1_555 1_555
H30 C33 0.931 1_555 1_555
C34 C33 1.389 1_555 1_555
H31 C34 0.930 1_555 1_555
C35 C30 1.399 1_555 1_555
H32 C35 0.930 1_555 1_555
C36 H33 0.970 1_555 1_555
H34 C36 0.971 1_555 1_555
C37 C36 1.515 1_555 1_555
H35 C37 0.960 1_555 1_555
H36 C37 0.960 1_555 1_555
H37 C37 0.960 1_555 1_555
N1 C29 1.293 1_555 1_555
N2 N1 1.388 1_555 1_555
N3 C28 1.343 1_555 1_555
H38 N3 0.860 1_555 1_555
H39 N3 0.859 1_555 1_555
S1 C28 1.734 1_555 1_555
O1 C36 1.403 1_555 1_555
H40 O1 0.821 1_555 1_555
P1 C1 1.805 1_555 1_555
P2 C13 1.821 1_555 1_555
Pd1 N1 2.127 1_555 1_555
C5 C6 1.396 1_555 1_555
C7 P1 1.820 1_555 1_555
C11 C12 1.371 1_555 1_555
C17 C18 1.399 1_555 1_555
C19 P2 1.823 1_555 1_555
C23 C24 1.368 1_555 1_555
C25 P1 1.828 1_555 1_555
C27 P2 1.817 1_555 1_555
C34 C35 1.359 1_555 1_555
S1 Pd1 2.294 1_555 1_555
P1 Pd1 2.267 1_555 1_555
P2 Pd1 2.308 1_555 1_555
#END

data_CSD_CIF_IKERAS
_audit_creation_date 2011-03-25
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD IKERAS
_database_code_depnum_ccdc_archive 'CCDC 810722'
_chemical_formula_sum 'C38 H42 Er1 N1 O1'
_chemical_formula_moiety
;
C34 H34 Er1 N1,C4 H8 O1
;
_journal_coden_Cambridge 579
_journal_volume 29
_journal_year 2010
_journal_page_first 2111
_journal_name_full 'Organometallics '
loop_
_publ_author_name
"Zhengxing Zhang"
"Xiuli Bu"
"Jie Zhang"
"Ruiting Liu"
"Xigeng Zhou"
"Linhong Weng"
_chemical_name_systematic
;
bis(η⁵-cyclopentadienyl)-(η⁴-2-phenyl-N-(1-ethyl-2,2-diphenylethenyl)pro
pan-2-imine)-erbium tetrahydrofuran solvate
;
_cell_volume   3118.203
_exptl_crystal_colour 'orange'
_exptl_crystal_density_diffrn 1.483
_exptl_crystal_description 'prism'
_diffrn_ambient_temperature 293
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.0467
_refine_ls_wR_factor_gt 0.0467
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 21/n'
_symmetry_Int_Tables_number 14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2-x,1/2+y,1/2-z
3 -x,-y,-z
4 -1/2+x,-1/2-y,-1/2+z
_cell_length_a 13.628(4)
_cell_length_b 9.119(3)
_cell_length_c 25.399(8)
_cell_angle_alpha 90
_cell_angle_beta 98.926(5)
_cell_angle_gamma 90
_cell_formula_units_Z 4
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
Er 1.90
N 0.68
O 0.68
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Er1 Er 0.78261(3) 0.79854(4) 0.882476(14)
N1 N 0.6606(4) 0.7819(6) 0.9352(2)
C1 C 0.5867(6) 0.8606(8) 0.9055(3)
C2 C 0.6100(5) 0.9896(8) 0.8804(3)
C3 C 0.7041(5) 1.0690(7) 0.8988(3)
C4 C 0.7345(6) 1.1044(8) 0.9530(3)
H1 H 0.70050 1.06520 0.97880
C5 C 0.8134(6) 1.1957(9) 0.9681(3)
H2 H 0.83220 1.21850 1.00390
C6 C 0.8653(6) 1.2540(8) 0.9309(4)
H3 H 0.91830 1.31710 0.94160
C7 C 0.8404(6) 1.2207(9) 0.8797(3)
H4 H 0.87640 1.25960 0.85480
C8 C 0.7609(5) 1.1284(8) 0.8632(3)
H5 H 0.74510 1.10550 0.82720
C9 C 0.5431(5) 1.0670(9) 0.8368(3)
C10 C 0.5399(5) 1.2205(9) 0.8374(3)
H6 H 0.57640 1.27260 0.86530
C11 C 0.4822(6) 1.294(1) 0.7961(3)
H7 H 0.48070 1.39590 0.79670
C12 C 0.4278(6) 1.2221(11) 0.7549(4)
H8 H 0.38940 1.27410 0.72760
C13 C 0.4300(6) 1.0725(11) 0.7538(3)
H9 H 0.39290 1.02180 0.72570
C14 C 0.4868(6) 0.9979(9) 0.7940(3)
H10 H 0.48770 0.89600 0.79250
C15 C 0.6449(6) 0.6966(10) 0.9829(3)
C16 C 0.5463(6) 0.7157(10) 1.0032(3)
H11 H 0.53610 0.81760 1.01010
H12 H 0.54720 0.66050 1.03540
H13 H 0.49330 0.68100 0.97670
C17 C 0.6625(7) 0.5349(10) 0.9725(3)
H14 H 0.61340 0.50100 0.94380
H15 H 0.65770 0.47920 1.00410
H16 H 0.72750 0.52260 0.96300
C18 C 0.7246(6) 0.7476(9) 1.0295(3)
H17 H 0.71390 0.84900 1.03710
H18 H 0.78940 0.73590 1.01970
H19 H 0.71980 0.68970 1.06050
C19 C 0.4806(5) 0.8065(9) 0.8946(3)
C20 C 0.4033(7) 0.8971(10) 0.9025(3)
H20 H 0.41630 0.99450 0.91200
C21 C 0.3045(7) 0.8445(11) 0.8964(3)
H21 H 0.25350 0.90620 0.90310
C22 C 0.2841(7) 0.7045(13) 0.8808(3)
H22 H 0.21920 0.66960 0.87610
C23 C 0.3603(8) 0.6149(10) 0.8719(3)
H23 H 0.34630 0.51920 0.86050
C24 C 0.4593(6) 0.6640(9) 0.8795(3)
H24 H 0.51010 0.60020 0.87430
C25 C 0.9600(6) 0.8997(10) 0.9236(4)
H25 H 0.97090 0.99920 0.91900
C26 C 0.9787(6) 0.7881(11) 0.8894(3)
H26 H 1.00370 0.79950 0.85770
C27 C 0.9529(6) 0.6544(9) 0.9114(4)
H27 H 0.95870 0.56160 0.89710
C28 C 0.9175(6) 0.6866(10) 0.9583(3)
H28 H 0.89450 0.61880 0.98080
C29 C 0.9221(6) 0.8374(9) 0.9659(3)
H29 H 0.90300 0.88770 0.99450
C30 C 0.6603(6) 0.686(1) 0.8024(3)
H30 H 0.59460 0.67530 0.80750
C31 C 0.6990(6) 0.8069(10) 0.7817(3)
H31 H 0.66470 0.89250 0.77070
C32 C 0.7995(7) 0.7797(12) 0.7798(3)
H32 H 0.84420 0.84300 0.76740
C33 C 0.8190(8) 0.6410(12) 0.7999(3)
H33 H 0.88020 0.59380 0.80320
C34 C 0.7334(8) 0.5827(10) 0.8146(3)
H34 H 0.72680 0.49110 0.82970
O1 O 0.2226(8) 0.2137(15) 0.8124(5)
C35 C 0.172(1) 0.3210(14) 0.8399(6)
H35 H 0.15210 0.40650 0.81810
H36 H 0.21060 0.35090 0.87350
C36 C 0.0879(9) 0.2282(15) 0.8471(5)
H37 H 0.10360 0.17660 0.88070
H38 H 0.03080 0.29020 0.84920
C37 C 0.0620(9) 0.1240(15) 0.8058(5)
H39 H -0.00020 0.14990 0.78380
H40 H 0.05590 0.02660 0.82040
C38 C 0.1458(10) 0.1304(15) 0.7747(5)
H41 H 0.12730 0.18280 0.74140
H42 H 0.16900 0.03310 0.76740
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Er1 N1 2.296 1_555 1_555
N1 C1 1.365 1_555 1_555
C1 Er1 2.877 1_555 1_555
C2 Er1 2.921 1_555 1_555
C3 Er1 2.745 1_555 1_555
C4 C3 1.412 1_555 1_555
H1 C4 0.931 1_555 1_555
C5 C4 1.367 1_555 1_555
H2 C5 0.929 1_555 1_555
C6 C5 1.372 1_555 1_555
H3 C6 0.930 1_555 1_555
C7 C6 1.327 1_555 1_555
H4 C7 0.929 1_555 1_555
C8 C3 1.388 1_555 1_555
H5 C8 0.930 1_555 1_555
C9 C2 1.497 1_555 1_555
C10 C9 1.401 1_555 1_555
H6 C10 0.931 1_555 1_555
C11 C10 1.383 1_555 1_555
H7 C11 0.930 1_555 1_555
C12 C11 1.354 1_555 1_555
H8 C12 0.931 1_555 1_555
C13 C12 1.365 1_555 1_555
H9 C13 0.931 1_555 1_555
C14 C9 1.382 1_555 1_555
H10 C14 0.930 1_555 1_555
C15 N1 1.483 1_555 1_555
C16 C15 1.522 1_555 1_555
H11 C16 0.960 1_555 1_555
H12 C16 0.959 1_555 1_555
H13 C16 0.961 1_555 1_555
C17 C15 1.524 1_555 1_555
H14 C17 0.961 1_555 1_555
H15 C17 0.961 1_555 1_555
H16 C17 0.960 1_555 1_555
C18 C15 1.549 1_555 1_555
H17 C18 0.960 1_555 1_555
H18 C18 0.960 1_555 1_555
H19 C18 0.959 1_555 1_555
C19 C1 1.512 1_555 1_555
C20 C19 1.378 1_555 1_555
H20 C20 0.930 1_555 1_555
C21 C20 1.415 1_555 1_555
H21 C21 0.930 1_555 1_555
C22 C21 1.353 1_555 1_555
H22 C22 0.930 1_555 1_555
C23 C22 1.367 1_555 1_555
H23 C23 0.930 1_555 1_555
C24 C19 1.373 1_555 1_555
H24 C24 0.929 1_555 1_555
C25 Er1 2.646 1_555 1_555
H25 C25 0.930 1_555 1_555
C26 Er1 2.652 1_555 1_555
H26 C26 0.928 1_555 1_555
C27 Er1 2.669 1_555 1_555
H27 C27 0.929 1_555 1_555
C28 Er1 2.652 1_555 1_555
H28 C28 0.929 1_555 1_555
C29 Er1 2.642 1_555 1_555
H29 C29 0.930 1_555 1_555
C30 Er1 2.630 1_555 1_555
H30 C30 0.929 1_555 1_555
C31 Er1 2.636 1_555 1_555
H31 C31 0.930 1_555 1_555
C32 Er1 2.659 1_555 1_555
H32 C32 0.929 1_555 1_555
C33 Er1 2.652 1_555 1_555
H33 C33 0.931 1_555 1_555
C34 Er1 2.634 1_555 1_555
H34 C34 0.929 1_555 1_555
O1 C35 1.439 1_555 1_555
C35 H35 0.970 1_555 1_555
H36 C35 0.970 1_555 1_555
C36 C35 1.459 1_555 1_555
H37 C36 0.969 1_555 1_555
H38 C36 0.970 1_555 1_555
C37 C36 1.419 1_555 1_555
H39 C37 0.969 1_555 1_555
H40 C37 0.971 1_555 1_555
C38 O1 1.509 1_555 1_555
H41 C38 0.970 1_555 1_555
H42 C38 0.969 1_555 1_555
C1 C2 1.398 1_555 1_555
C2 C3 1.484 1_555 1_555
C7 C8 1.385 1_555 1_555
C13 C14 1.364 1_555 1_555
C23 C24 1.406 1_555 1_555
C25 C26 1.387 1_555 1_555
C25 C29 1.384 1_555 1_555
C26 C27 1.408 1_555 1_555
C27 C28 1.384 1_555 1_555
C28 C29 1.389 1_555 1_555
C30 C31 1.362 1_555 1_555
C30 C34 1.371 1_555 1_555
C31 C32 1.400 1_555 1_555
C32 C33 1.374 1_555 1_555
C33 C34 1.385 1_555 1_555
C37 C38 1.487 1_555 1_555
#END

data_CSD_CIF_IKEREW
_audit_creation_date 2011-03-25
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD IKEREW
_database_code_depnum_ccdc_archive 'CCDC 810723'
_chemical_formula_sum 'C38 H42 N1 O1 Yb1'
_chemical_formula_moiety
;
C34 H34 N1 Yb1,C4 H8 O1
;
_journal_coden_Cambridge 579
_journal_volume 29
_journal_year 2010
_journal_page_first 2111
_journal_name_full 'Organometallics '
loop_
_publ_author_name
"Zhengxing Zhang"
"Xiuli Bu"
"Jie Zhang"
"Ruiting Liu"
"Xigeng Zhou"
"Linhong Weng"
_chemical_name_systematic
;
bis(η⁵-cyclopentadienyl)-(η⁴-2-phenyl-N-(1-ethyl-2,2-diphenylethenyl)pro
pan-2-imine)-ytterbium tetrahydrofuran solvate
;
_cell_volume   3104.726
_exptl_crystal_colour 'dark red'
_exptl_crystal_density_diffrn 1.501
_exptl_crystal_description 'block'
_diffrn_ambient_temperature 293
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.0474
_refine_ls_wR_factor_gt 0.0474
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 21/n'
_symmetry_Int_Tables_number 14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2-x,1/2+y,1/2-z
3 -x,-y,-z
4 -1/2+x,-1/2-y,-1/2+z
_cell_length_a 13.603(5)
_cell_length_b 9.132(4)
_cell_length_c 25.305(10)
_cell_angle_alpha 90
_cell_angle_beta 99.003(5)
_cell_angle_gamma 90
_cell_formula_units_Z 4
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
N 0.68
O 0.68
Yb 1.88
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Yb1 Yb 0.78275(2) 0.79580(3) 0.882913(11)
N1 N 0.6606(5) 0.7811(6) 0.9344(2)
O1 O 0.2223(11) 0.2204(18) 0.8127(6)
C1 C 0.6095(5) 0.9900(8) 0.8810(3)
C2 C 0.7044(5) 1.0681(8) 0.8990(3)
C3 C 0.7341(6) 1.1037(9) 0.9528(3)
H1 H 0.69930 1.06640 0.97870
C4 C 0.8159(7) 1.1952(10) 0.9678(4)
H2 H 0.83720 1.21390 1.00390
C5 C 0.8633(7) 1.2555(9) 0.9320(4)
H3 H 0.91450 1.32170 0.94290
C6 C 0.8380(6) 1.2214(9) 0.8779(4)
H4 H 0.87300 1.26160 0.85270
C7 C 0.7611(6) 1.1282(8) 0.8630(3)
H5 H 0.74540 1.10310 0.82700
C8 C 0.5429(6) 1.0661(8) 0.8367(3)
C9 C 0.5388(7) 1.2195(9) 0.8367(3)
H6 H 0.57610 1.27090 0.86470
C10 C 0.4814(6) 1.2956(10) 0.7967(3)
H7 H 0.48000 1.39730 0.79780
C11 C 0.4265(7) 1.2237(11) 0.7553(4)
H8 H 0.38720 1.27560 0.72820
C12 C 0.4294(7) 1.0783(10) 0.7538(3)
H9 H 0.39250 1.02940 0.72510
C13 C 0.4862(5) 0.9973(9) 0.7941(3)
H10 H 0.48580 0.89560 0.79210
C14 C 0.5862(5) 0.8605(8) 0.9053(3)
C15 C 0.4810(6) 0.8081(8) 0.8949(3)
C16 C 0.4590(7) 0.6628(9) 0.8790(3)
H11 H 0.50970 0.59950 0.87300
C17 C 0.3620(7) 0.6144(12) 0.8724(3)
H12 H 0.34880 0.51810 0.86160
C18 C 0.2846(7) 0.7005(14) 0.8809(3)
H13 H 0.22000 0.66430 0.87650
C19 C 0.3055(8) 0.8455(14) 0.8966(4)
H14 H 0.25440 0.90740 0.90310
C20 C 0.4020(6) 0.8962(11) 0.9025(3)
H15 H 0.41440 0.99360 0.91200
C21 C 0.6455(7) 0.6965(9) 0.9835(3)
C22 C 0.7231(7) 0.7494(12) 1.0290(3)
H16 H 0.78810 0.73930 1.01910
H17 H 0.71930 0.69210 1.06040
H18 H 0.71110 0.85050 1.03620
C23 C 0.6627(9) 0.5319(10) 0.9738(4)
H19 H 0.61390 0.49770 0.94480
H20 H 0.65690 0.47760 1.00560
H21 H 0.72810 0.51820 0.96480
C24 C 0.5462(8) 0.7154(13) 1.0029(4)
H22 H 0.49360 0.68240 0.97570
H23 H 0.53630 0.81700 1.01040
H24 H 0.54590 0.65890 1.03490
C25 C 0.9592(6) 0.9004(10) 0.9228(3)
H25 H 0.96800 0.99990 0.91730
C26 C 0.9238(6) 0.8377(10) 0.9656(4)
H26 H 0.90590 0.88880 0.99440
C27 C 0.9190(7) 0.6853(10) 0.9591(4)
H27 H 0.89690 0.61720 0.98190
C28 C 0.9538(6) 0.6577(10) 0.9121(4)
H28 H 0.95950 0.56530 0.89740
C29 C 0.9790(7) 0.7883(10) 0.8897(4)
H29 H 1.00480 0.79830 0.85800
C30 C 0.6993(6) 0.8111(10) 0.7820(3)
H30 H 0.66530 0.89690 0.77100
C31 C 0.6593(7) 0.6862(10) 0.8026(3)
H31 H 0.59330 0.67450 0.80740
C32 C 0.7329(7) 0.5842(9) 0.8145(3)
H32 H 0.72560 0.49250 0.82930
C33 C 0.8191(7) 0.6395(12) 0.8009(4)
H33 H 0.87980 0.59060 0.80430
C34 C 0.8009(7) 0.7823(12) 0.7811(3)
H34 H 0.84680 0.84550 0.76960
C35 C 0.1683(11) 0.3230(15) 0.8412(6)
H35 H 0.14220 0.40570 0.81940
H36 H 0.20730 0.35700 0.87440
C36 C 0.0878(15) 0.214(2) 0.8503(8)
H37 H 0.11240 0.15280 0.88090
H38 H 0.03020 0.26690 0.85840
C37 C 0.0585(12) 0.123(2) 0.8042(7)
H39 H 0.00000 0.16100 0.78160
H40 H 0.04570 0.02280 0.81440
C38 C 0.1526(12) 0.132(2) 0.7761(6)
H41 H 0.17960 0.03550 0.77140
H42 H 0.13700 0.17910 0.74140
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Yb1 N1 2.270 1_555 1_555
N1 C14 1.363 1_555 1_555
O1 C35 1.450 1_555 1_555
C1 Yb1 2.944 1_555 1_555
C2 Yb1 2.761 1_555 1_555
C3 C2 1.396 1_555 1_555
H1 C3 0.931 1_555 1_555
C4 C3 1.396 1_555 1_555
H2 C4 0.930 1_555 1_555
C5 C4 1.312 1_555 1_555
H3 C5 0.931 1_555 1_555
C6 C5 1.394 1_555 1_555
H4 C6 0.929 1_555 1_555
C7 C2 1.395 1_555 1_555
H5 C7 0.931 1_555 1_555
C8 C1 1.498 1_555 1_555
C9 C8 1.402 1_555 1_555
H6 C9 0.931 1_555 1_555
C10 C9 1.367 1_555 1_555
H7 C10 0.929 1_555 1_555
C11 C10 1.357 1_555 1_555
H8 C11 0.931 1_555 1_555
C12 C11 1.329 1_555 1_555
H9 C12 0.930 1_555 1_555
C13 C8 1.375 1_555 1_555
H10 C13 0.930 1_555 1_555
C14 Yb1 2.880 1_555 1_555
C15 C14 1.493 1_555 1_555
C16 C15 1.405 1_555 1_555
H11 C16 0.930 1_555 1_555
C17 C16 1.377 1_555 1_555
H12 C17 0.930 1_555 1_555
C18 C17 1.358 1_555 1_555
H13 C18 0.929 1_555 1_555
C19 C18 1.399 1_555 1_555
H14 C19 0.930 1_555 1_555
C20 C15 1.380 1_555 1_555
H15 C20 0.930 1_555 1_555
C21 N1 1.504 1_555 1_555
C22 C21 1.514 1_555 1_555
H16 C22 0.960 1_555 1_555
H17 C22 0.960 1_555 1_555
H18 C22 0.960 1_555 1_555
C23 C21 1.547 1_555 1_555
H19 C23 0.961 1_555 1_555
H20 C23 0.959 1_555 1_555
H21 C23 0.960 1_555 1_555
C24 C21 1.518 1_555 1_555
H22 C24 0.960 1_555 1_555
H23 C24 0.961 1_555 1_555
H24 C24 0.961 1_555 1_555
C25 Yb1 2.633 1_555 1_555
H25 C25 0.930 1_555 1_555
C26 Yb1 2.636 1_555 1_555
H26 C26 0.929 1_555 1_555
C27 Yb1 2.656 1_555 1_555
H27 C27 0.930 1_555 1_555
C28 Yb1 2.648 1_555 1_555
H28 C28 0.930 1_555 1_555
C29 Yb1 2.649 1_555 1_555
H29 C29 0.929 1_555 1_555
C30 Yb1 2.631 1_555 1_555
H30 C30 0.930 1_555 1_555
C31 Yb1 2.624 1_555 1_555
H31 C31 0.931 1_555 1_555
C32 Yb1 2.612 1_555 1_555
H32 C32 0.929 1_555 1_555
C33 Yb1 2.629 1_555 1_555
H33 C33 0.931 1_555 1_555
C34 Yb1 2.629 1_555 1_555
H34 C34 0.930 1_555 1_555
C35 H35 0.969 1_555 1_555
H36 C35 0.972 1_555 1_555
C36 C35 1.524 1_555 1_555
H37 C36 0.971 1_555 1_555
H38 C36 0.969 1_555 1_555
C37 C36 1.437 1_555 1_555
H39 C37 0.969 1_555 1_555
H40 C37 0.974 1_555 1_555
C38 O1 1.461 1_555 1_555
H41 C38 0.969 1_555 1_555
H42 C38 0.971 1_555 1_555
C1 C2 1.483 1_555 1_555
C1 C14 1.392 1_555 1_555
C6 C7 1.355 1_555 1_555
C12 C13 1.392 1_555 1_555
C19 C20 1.378 1_555 1_555
C25 C26 1.377 1_555 1_555
C25 C29 1.376 1_555 1_555
C26 C27 1.402 1_555 1_555
C27 C28 1.371 1_555 1_555
C28 C29 1.386 1_555 1_555
C30 C31 1.399 1_555 1_555
C30 C34 1.411 1_555 1_555
C31 C32 1.366 1_555 1_555
C32 C33 1.369 1_555 1_555
C33 C34 1.405 1_555 1_555
C37 C38 1.561 1_555 1_555
#END

data_CSD_CIF_IKEZAB
_audit_creation_date 2016-04-05
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD IKEZAB
_database_code_depnum_ccdc_archive 'CCDC 1436942'
_chemical_formula_sum 'C40 H59 K1 P2 Pd1'
_chemical_formula_moiety
;
C40 H59 P2 Pd1 1-,K1 1+
;
_journal_coden_Cambridge 1475
_journal_volume 7
_journal_year 2016
_journal_page_first 4444
_journal_name_full 'Chemical Science '
loop_
_publ_author_name
"Peng Cui"
"M.R.Hoffbauer"
"M.Vyushkova"
"V.M.Iluc"
_chemical_name_systematic
;
Potassium 
benzyl-(bis(4-t-butyl-2-(di-isopropylphosphino)phenyl)methylene)-palladium
;
_cell_volume   7616.053
_exptl_crystal_density_diffrn 1.303
_exptl_crystal_description 'block'
_diffrn_ambient_temperature 120
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.0267
_refine_ls_wR_factor_gt 0.0267
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'C 2/c'
_symmetry_Int_Tables_number 15
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y,1/2-z
3 1/2+x,1/2+y,z
4 1/2-x,1/2+y,1/2-z
5 -x,-y,-z
6 x,-y,-1/2+z
7 -1/2-x,-1/2-y,-z
8 -1/2+x,-1/2-y,-1/2+z
_cell_length_a 26.989(3)
_cell_length_b 12.0603(10)
_cell_length_c 23.568(2)
_cell_angle_alpha 90
_cell_angle_beta 96.879(4)
_cell_angle_gamma 90
_cell_formula_units_Z 8
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
K 2.03
P 1.05
Pd 1.39
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Pd1 Pd 0.042544(6) 0.781187(13) 0.093928(7)
P1 P -0.03530(2) 0.70860(5) 0.07545(3)
P2 P 0.11202(2) 0.87644(5) 0.13175(2)
C1 C 0.00435(8) 0.91767(18) 0.12240(9)
C2 C -0.21394(8) 0.8679(2) 0.11379(11)
C3 C -0.04919(8) 0.91110(18) 0.12137(9)
C4 C -0.07573(8) 0.81553(19) 0.09731(10)
C5 C -0.12711(9) 0.80309(19) 0.09665(10)
H1 H -0.14230 0.73770 0.08020
C6 C -0.13161(9) 0.9687(2) 0.14729(13)
H2 H -0.15000 1.02070 0.16660
C7 C -0.15714(8) 0.88093(19) 0.11867(10)
C8 C -0.08056(10) 0.9837(2) 0.14885(13)
H3 H -0.0649(10) 1.044(2) 0.1715(12)
C9 C -0.23774(10) 0.9537(3) 0.14899(14)
H4 H -0.22990 1.02820 0.13600
H5 H -0.22470 0.94530 0.18940
H6 H -0.27400 0.94320 0.14440
C10 C 0.07820(9) 0.6421(2) 0.05736(11)
H7 H 0.0909(9) 0.593(2) 0.0890(11)
H8 H 0.0512(10) 0.604(2) 0.0338(11)
C11 C -0.23563(10) 0.8813(3) 0.05164(13)
H9 H -0.22820 0.95590 0.03850
H10 H -0.27190 0.87080 0.04810
H11 H -0.22080 0.82600 0.02830
C12 C -0.22805(11) 0.7531(3) 0.13385(19)
H12 H -0.21450 0.69640 0.11020
H13 H -0.26450 0.74650 0.13040
H14 H -0.21420 0.74280 0.17390
C13 C 0.12494(9) 1.27972(19) 0.23522(10)
C14 C 0.03330(8) 1.01061(18) 0.14598(9)
C15 C 0.08662(8) 1.00268(18) 0.15874(9)
C16 C 0.09491(9) 1.18521(19) 0.20441(10)
C17 C 0.11499(8) 1.08563(19) 0.18808(10)
H15 H 0.14980 1.07360 0.19740
C18 C 0.09845(12) 1.3215(3) 0.28479(13)
H16 H 0.06500 1.34760 0.27020
H17 H 0.11760 1.38260 0.30400
H18 H 0.09580 1.26100 0.31200
C19 C 0.01486(9) 1.1181(2) 0.15825(12)
H19 H -0.01920 1.13440 0.14630
C20 C 0.04403(9) 1.1987(2) 0.18638(13)
H20 H 0.02890 1.26730 0.19400
C21 C 0.12824(11) 1.3756(2) 0.19344(12)
H21 H 0.14510 1.35040 0.16120
H22 H 0.14720 1.43670 0.21300
H23 H 0.09450 1.40120 0.17940
C22 C 0.17765(10) 1.2444(2) 0.25852(12)
H24 H 0.19570 1.22140 0.22680
H25 H 0.17600 1.18210 0.28500
H26 H 0.19510 1.30670 0.27870
C23 C -0.05742(9) 0.6628(2) 0.00203(10)
H27 H -0.03780 0.59480 -0.00500
C24 C -0.04818(9) 0.5887(2) 0.12049(11)
H28 H -0.08510 0.57620 0.11610
C25 C -0.04488(12) 0.7479(3) -0.04066(13)
H29 H -0.0545(12) 0.725(3) -0.0776(15)
H30 H -0.0635(11) 0.816(3) -0.0355(12)
H31 H -0.0112(13) 0.765(2) -0.0361(13)
C26 C -0.11257(9) 0.6305(2) -0.01002(13)
H32 H -0.11860 0.59430 -0.04740
H33 H -0.13330 0.69720 -0.01000
H34 H -0.12110 0.57940 0.01970
C27 C -0.02327(10) 0.4819(2) 0.10375(12)
H35 H -0.03610 0.46210 0.06440
H36 H -0.03060 0.42200 0.12960
H37 H 0.01290 0.49310 0.10650
C28 C -0.03142(12) 0.6165(2) 0.18297(12)
H38 H 0.00500 0.62470 0.18880
H39 H -0.04140 0.55660 0.20730
H40 H -0.04710 0.68600 0.19290
C29 C 0.18009(10) 0.7135(2) 0.17619(12)
H41 H 0.15760 0.65580 0.15880
H42 H 0.20040 0.68340 0.20990
H43 H 0.20200 0.73870 0.14840
C30 C 0.11497(12) 0.7734(3) 0.23639(12)
H44 H 0.0881(12) 0.724(2) 0.2165(13)
H45 H 0.1332(12) 0.732(3) 0.2656(14)
H46 H 0.0999(11) 0.836(3) 0.2517(13)
C31 C 0.13226(13) 0.9873(3) 0.03519(16)
H47 H 0.1230(13) 1.055(3) 0.0480(14)
H48 H 0.1031(13) 0.952(3) 0.0171(13)
H49 H 0.1525(13) 1.003(3) 0.0087(15)
C32 C 0.20533(10) 0.9760(3) 0.11179(14)
H50 H 0.22950 0.98290 0.08410
H51 H 0.22000 0.93230 0.14460
H52 H 0.19660 1.04990 0.12470
C33 C 0.11661(9) 0.6687(2) 0.01925(10)
C34 C 0.16562(9) 0.6305(2) 0.02957(11)
H53 H 0.17520 0.58650 0.06250
C35 C 0.20072(10) 0.6551(2) -0.00706(13)
H54 H 0.23380 0.62760 0.00100
C36 C 0.18797(12) 0.7191(3) -0.05510(14)
H55 H 0.21190 0.73550 -0.08030
C37 C 0.14040(13) 0.7586(3) -0.06582(13)
H56 H 0.13140 0.80420 -0.09830
C38 C 0.10535(10) 0.7327(3) -0.02987(12)
H57 H 0.07230 0.75960 -0.03890
C39 C 0.15828(9) 0.9180(2) 0.08351(11)
H58 H 0.16950 0.84830 0.06590
C40 C 0.14946(9) 0.8110(2) 0.19381(10)
H59 H 0.17290 0.86780 0.21270
K1 K 0.00000 0.90423(8) 0.25000
K2 K 0.00000 1.00000 0.00000
Pd1A Pd -0.042544(6) 0.781187(13) 0.406072(7)
P1A P 0.03530(2) 0.70860(5) 0.42455(3)
P2A P -0.11202(2) 0.87644(5) 0.36825(2)
C1A C -0.00435(8) 0.91767(18) 0.37760(9)
C2A C 0.21394(8) 0.8679(2) 0.38621(11)
C3A C 0.04919(8) 0.91110(18) 0.37863(9)
C4A C 0.07573(8) 0.81553(19) 0.40269(10)
C5A C 0.12711(9) 0.80309(19) 0.40335(10)
H1A H 0.14230 0.73770 0.41980
C6A C 0.13161(9) 0.9687(2) 0.35271(13)
H2A H 0.15000 1.02070 0.33340
C7A C 0.15714(8) 0.88093(19) 0.38133(10)
C8A C 0.08056(10) 0.9837(2) 0.35115(13)
H3A H 0.0649(10) 1.044(2) 0.3285(12)
C9A C 0.23774(10) 0.9537(3) 0.35101(14)
H4A H 0.22990 1.02820 0.36400
H5A H 0.22470 0.94530 0.31060
H6A H 0.27400 0.94320 0.35560
C10A C -0.07820(9) 0.6421(2) 0.44264(11)
H7A H -0.0909(9) 0.593(2) 0.4110(11)
H8A H -0.0512(10) 0.604(2) 0.4662(11)
C11A C 0.23563(10) 0.8813(3) 0.44836(13)
H9A H 0.22820 0.95590 0.46150
H10A H 0.27190 0.87080 0.45190
H11A H 0.22080 0.82600 0.47170
C12A C 0.22805(11) 0.7531(3) 0.36615(19)
H12A H 0.21450 0.69640 0.38980
H13A H 0.26450 0.74650 0.36960
H14A H 0.21420 0.74280 0.32610
C13A C -0.12494(9) 1.27972(19) 0.26478(10)
C14A C -0.03330(8) 1.01061(18) 0.35402(9)
C15A C -0.08662(8) 1.00268(18) 0.34126(9)
C16A C -0.09491(9) 1.18521(19) 0.29559(10)
C17A C -0.11499(8) 1.08563(19) 0.31192(10)
H15A H -0.14980 1.07360 0.30260
C18A C -0.09845(12) 1.3215(3) 0.21521(13)
H16A H -0.06500 1.34760 0.22980
H17A H -0.11760 1.38260 0.19600
H18A H -0.09580 1.26100 0.18800
C19A C -0.01486(9) 1.1181(2) 0.34175(12)
H19A H 0.01920 1.13440 0.35370
C20A C -0.04403(9) 1.1987(2) 0.31362(13)
H20A H -0.02890 1.26730 0.30600
C21A C -0.12824(11) 1.3756(2) 0.30656(12)
H21A H -0.14510 1.35040 0.33880
H22A H -0.14720 1.43670 0.28700
H23A H -0.09450 1.40120 0.32060
C22A C -0.17765(10) 1.2444(2) 0.24148(12)
H24A H -0.19570 1.22140 0.27320
H25A H -0.17600 1.18210 0.21500
H26A H -0.19510 1.30670 0.22130
C23A C 0.05742(9) 0.6628(2) 0.49797(10)
H27A H 0.03780 0.59480 0.50500
C24A C 0.04818(9) 0.5887(2) 0.37951(11)
H28A H 0.08510 0.57620 0.38390
C25A C 0.04488(12) 0.7479(3) 0.54066(13)
H29A H 0.0545(12) 0.725(3) 0.5776(15)
H30A H 0.0635(11) 0.816(3) 0.5355(12)
H31A H 0.0112(13) 0.765(2) 0.5361(13)
C26A C 0.11257(9) 0.6305(2) 0.51002(13)
H32A H 0.11860 0.59430 0.54740
H33A H 0.13330 0.69720 0.51000
H34A H 0.12110 0.57940 0.48030
C27A C 0.02327(10) 0.4819(2) 0.39625(12)
H35A H 0.03610 0.46210 0.43560
H36A H 0.03060 0.42200 0.37040
H37A H -0.01290 0.49310 0.39350
C28A C 0.03142(12) 0.6165(2) 0.31703(12)
H38A H -0.00500 0.62470 0.31120
H39A H 0.04140 0.55660 0.29270
H40A H 0.04710 0.68600 0.30710
C29A C -0.18009(10) 0.7135(2) 0.32381(12)
H41A H -0.15760 0.65580 0.34120
H42A H -0.20040 0.68340 0.29010
H43A H -0.20200 0.73870 0.35160
C30A C -0.11497(12) 0.7734(3) 0.26361(12)
H44A H -0.0881(12) 0.724(2) 0.2835(13)
H45A H -0.1332(12) 0.732(3) 0.2344(14)
H46A H -0.0999(11) 0.836(3) 0.2483(13)
C31A C -0.13226(13) 0.9873(3) 0.46481(16)
H47A H -0.1230(13) 1.055(3) 0.4520(14)
H48A H -0.1031(13) 0.952(3) 0.4829(13)
H49A H -0.1525(13) 1.003(3) 0.4913(15)
C32A C -0.20533(10) 0.9760(3) 0.38821(14)
H50A H -0.22950 0.98290 0.41590
H51A H -0.22000 0.93230 0.35540
H52A H -0.19660 1.04990 0.37530
C33A C -0.11661(9) 0.6687(2) 0.48075(10)
C34A C -0.16562(9) 0.6305(2) 0.47043(11)
H53A H -0.17520 0.58650 0.43750
C35A C -0.20072(10) 0.6551(2) 0.50706(13)
H54A H -0.23380 0.62760 0.49900
C36A C -0.18797(12) 0.7191(3) 0.55510(14)
H55A H -0.21190 0.73550 0.58030
C37A C -0.14040(13) 0.7586(3) 0.56582(13)
H56A H -0.13140 0.80420 0.59830
C38A C -0.10535(10) 0.7327(3) 0.52987(12)
H57A H -0.07230 0.75960 0.53890
C39A C -0.15828(9) 0.9180(2) 0.41649(11)
H58A H -0.16950 0.84830 0.43410
C40A C -0.14946(9) 0.8110(2) 0.30619(10)
H59A H -0.17290 0.86780 0.28730
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Pd1 P1 2.270 1_555 1_555
P1 C4 1.804 1_555 1_555
P2 Pd1 2.287 1_555 1_555
C1 Pd1 2.095 1_555 1_555
C2 C7 1.532 1_555 1_555
C3 C1 1.444 1_555 1_555
C4 C3 1.437 1_555 1_555
C5 C4 1.393 1_555 1_555
H1 C5 0.950 1_555 1_555
C6 H2 0.949 1_555 1_555
C7 C5 1.381 1_555 1_555
C8 C3 1.426 1_555 1_555
H3 C8 0.969 1_555 1_555
C9 C2 1.516 1_555 1_555
H4 C9 0.980 1_555 1_555
H5 C9 0.980 1_555 1_555
H6 C9 0.980 1_555 1_555
C10 Pd1 2.164 1_555 1_555
H7 C10 0.981 1_555 1_555
H8 C10 0.976 1_555 1_555
C11 C2 1.520 1_555 1_555
H9 C11 0.980 1_555 1_555
H10 C11 0.981 1_555 1_555
H11 C11 0.980 1_555 1_555
C12 C2 1.526 1_555 1_555
H12 C12 0.980 1_555 1_555
H13 C12 0.981 1_555 1_555
H14 C12 0.981 1_555 1_555
C13 C16 1.530 1_555 1_555
C14 C1 1.439 1_555 1_555
C15 P2 1.816 1_555 1_555
C16 C17 1.391 1_555 1_555
C17 C15 1.392 1_555 1_555
H15 C17 0.950 1_555 1_555
C18 C13 1.526 1_555 1_555
H16 C18 0.979 1_555 1_555
H17 C18 0.979 1_555 1_555
H18 C18 0.980 1_555 1_555
C19 C14 1.431 1_555 1_555
H19 C19 0.949 1_555 1_555
C20 C16 1.397 1_555 1_555
H20 C20 0.949 1_555 1_555
C21 C13 1.528 1_555 1_555
H21 C21 0.980 1_555 1_555
H22 C21 0.980 1_555 1_555
H23 C21 0.981 1_555 1_555
C22 C13 1.523 1_555 1_555
H24 C22 0.980 1_555 1_555
H25 C22 0.981 1_555 1_555
H26 C22 0.979 1_555 1_555
C23 P1 1.846 1_555 1_555
H27 C23 1.001 1_555 1_555
C24 P1 1.851 1_555 1_555
H28 C24 1.001 1_555 1_555
C25 C23 1.504 1_555 1_555
H29 C25 0.921 1_555 1_555
H30 C25 0.978 1_555 1_555
H31 C25 0.926 1_555 1_555
C26 C23 1.532 1_555 1_555
H32 C26 0.979 1_555 1_555
H33 C26 0.980 1_555 1_555
H34 C26 0.981 1_555 1_555
C27 C24 1.527 1_555 1_555
H35 C27 0.980 1_555 1_555
H36 C27 0.980 1_555 1_555
H37 C27 0.980 1_555 1_555
C28 C24 1.525 1_555 1_555
H38 C28 0.981 1_555 1_555
H39 C28 0.980 1_555 1_555
H40 C28 0.980 1_555 1_555
C29 H41 0.980 1_555 1_555
H42 C29 0.979 1_555 1_555
H43 C29 0.982 1_555 1_555
C30 H44 1.010 1_555 1_555
H45 C30 0.940 1_555 1_555
H46 C30 0.949 1_555 1_555
C31 H47 0.916 1_555 1_555
H48 C31 0.950 1_555 1_555
H49 C31 0.898 1_555 1_555
C32 H50 0.980 1_555 1_555
H51 C32 0.979 1_555 1_555
H52 C32 0.980 1_555 1_555
C33 C10 1.486 1_555 1_555
C34 C33 1.394 1_555 1_555
H53 C34 0.950 1_555 1_555
C35 C34 1.388 1_555 1_555
H54 C35 0.950 1_555 1_555
C36 C35 1.379 1_555 1_555
H55 C36 0.949 1_555 1_555
C37 C36 1.364 1_555 1_555
H56 C37 0.950 1_555 1_555
C38 C33 1.394 1_555 1_555
H57 C38 0.949 1_555 1_555
C39 P2 1.855 1_555 1_555
H58 C39 1.000 1_555 1_555
C40 P2 1.852 1_555 1_555
H59 C40 1.000 1_555 1_555
Pd1A P1A 2.270 1_555 1_555
P1A C4A 1.804 1_555 1_555
P2A Pd1A 2.287 1_555 1_555
C1A Pd1A 2.095 1_555 1_555
C2A C7A 1.532 1_555 1_555
C3A C1A 1.444 1_555 1_555
C4A C3A 1.437 1_555 1_555
C5A C4A 1.393 1_555 1_555
H1A C5A 0.950 1_555 1_555
C6A H2A 0.949 1_555 1_555
C7A C5A 1.381 1_555 1_555
C8A C3A 1.426 1_555 1_555
H3A C8A 0.969 1_555 1_555
C9A C2A 1.516 1_555 1_555
H4A C9A 0.980 1_555 1_555
H5A C9A 0.980 1_555 1_555
H6A C9A 0.980 1_555 1_555
C10A Pd1A 2.164 1_555 1_555
H7A C10A 0.981 1_555 1_555
H8A C10A 0.976 1_555 1_555
C11A C2A 1.520 1_555 1_555
H9A C11A 0.980 1_555 1_555
H10A C11A 0.981 1_555 1_555
H11A C11A 0.980 1_555 1_555
C12A C2A 1.526 1_555 1_555
H12A C12A 0.980 1_555 1_555
H13A C12A 0.981 1_555 1_555
H14A C12A 0.981 1_555 1_555
C13A C16A 1.530 1_555 1_555
C14A C1A 1.439 1_555 1_555
C15A P2A 1.816 1_555 1_555
C16A C17A 1.391 1_555 1_555
C17A C15A 1.392 1_555 1_555
H15A C17A 0.950 1_555 1_555
C18A C13A 1.526 1_555 1_555
H16A C18A 0.979 1_555 1_555
H17A C18A 0.979 1_555 1_555
H18A C18A 0.980 1_555 1_555
C19A C14A 1.431 1_555 1_555
H19A C19A 0.949 1_555 1_555
C20A C16A 1.397 1_555 1_555
H20A C20A 0.949 1_555 1_555
C21A C13A 1.528 1_555 1_555
H21A C21A 0.980 1_555 1_555
H22A C21A 0.980 1_555 1_555
H23A C21A 0.981 1_555 1_555
C22A C13A 1.523 1_555 1_555
H24A C22A 0.980 1_555 1_555
H25A C22A 0.981 1_555 1_555
H26A C22A 0.979 1_555 1_555
C23A P1A 1.846 1_555 1_555
H27A C23A 1.001 1_555 1_555
C24A P1A 1.851 1_555 1_555
H28A C24A 1.001 1_555 1_555
C25A C23A 1.504 1_555 1_555
H29A C25A 0.921 1_555 1_555
H30A C25A 0.978 1_555 1_555
H31A C25A 0.926 1_555 1_555
C26A C23A 1.532 1_555 1_555
H32A C26A 0.979 1_555 1_555
H33A C26A 0.980 1_555 1_555
H34A C26A 0.981 1_555 1_555
C27A C24A 1.527 1_555 1_555
H35A C27A 0.980 1_555 1_555
H36A C27A 0.980 1_555 1_555
H37A C27A 0.980 1_555 1_555
C28A C24A 1.525 1_555 1_555
H38A C28A 0.981 1_555 1_555
H39A C28A 0.980 1_555 1_555
H40A C28A 0.980 1_555 1_555
C29A H41A 0.980 1_555 1_555
H42A C29A 0.979 1_555 1_555
H43A C29A 0.982 1_555 1_555
C30A H44A 1.010 1_555 1_555
H45A C30A 0.940 1_555 1_555
H46A C30A 0.949 1_555 1_555
C31A H47A 0.916 1_555 1_555
H48A C31A 0.950 1_555 1_555
H49A C31A 0.898 1_555 1_555
C32A H50A 0.980 1_555 1_555
H51A C32A 0.979 1_555 1_555
H52A C32A 0.980 1_555 1_555
C33A C10A 1.486 1_555 1_555
C34A C33A 1.394 1_555 1_555
H53A C34A 0.950 1_555 1_555
C35A C34A 1.388 1_555 1_555
H54A C35A 0.950 1_555 1_555
C36A C35A 1.379 1_555 1_555
H55A C36A 0.949 1_555 1_555
C37A C36A 1.364 1_555 1_555
H56A C37A 0.950 1_555 1_555
C38A C33A 1.394 1_555 1_555
H57A C38A 0.949 1_555 1_555
C39A P2A 1.855 1_555 1_555
H58A C39A 1.000 1_555 1_555
C40A P2A 1.852 1_555 1_555
H59A C40A 1.000 1_555 1_555
C6 C7 1.392 1_555 1_555
C6 C8 1.386 1_555 1_555
C14 C15 1.438 1_555 1_555
C19 C20 1.371 1_555 1_555
C29 C40 1.523 1_555 1_555
C30 C40 1.518 1_555 1_555
C31 C39 1.516 1_555 1_555
C32 C39 1.531 1_555 1_555
C37 C38 1.379 1_555 1_555
C6A C7A 1.392 1_555 1_555
C6A C8A 1.386 1_555 1_555
C14A C15A 1.438 1_555 1_555
C19A C20A 1.371 1_555 1_555
C29A C40A 1.523 1_555 1_555
C30A C40A 1.518 1_555 1_555
C31A C39A 1.516 1_555 1_555
C32A C39A 1.531 1_555 1_555
C37A C38A 1.379 1_555 1_555
#END

data_CSD_CIF_IKIDEM
_audit_creation_date 2011-04-19
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD IKIDEM
_database_code_depnum_ccdc_archive 'CCDC 786108'
_chemical_formula_sum 'C26 H27 Mo1 N3 O4'
_chemical_formula_moiety
;
C22 H19 Mo1 N3 O3,C4 H8 O1
;
_journal_coden_Cambridge 1350
_journal_volume 13
_journal_year 2011
_journal_page_first 60
_journal_name_full 'CrystEngComm '
loop_
_publ_author_name
"D.Morales"
"J.Perez"
"H.Martinez-Garcia"
"M.Puerto"
"I.del Rio"
_chemical_name_systematic
;
(η³-2-Methylallyl)-dicarbonyl-(tris(2-pyridyl)methanolato)-molybdenum 
tetrahydrofuran solvate
;
_cell_volume   2415.702
_exptl_crystal_colour 'red'
_exptl_crystal_density_diffrn 1.489
_exptl_crystal_description 'prism'
_diffrn_ambient_temperature 150
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.0316
_refine_ls_wR_factor_gt 0.0316
_symmetry_cell_setting orthorhombic
_symmetry_space_group_name_H-M 'P 21 21 21'
_symmetry_Int_Tables_number 19
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2-x,-y,1/2+z
3 1/2+x,1/2-y,-z
4 -x,1/2+y,1/2-z
_cell_length_a 9.0225(1)
_cell_length_b 15.1359(1)
_cell_length_c 17.6892(1)
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
Mo 1.54
N 0.68
O 0.68
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C 0.8485(6) 0.5096(4) 0.2253(3)
C2 C 0.8355(5) 0.5627(3) 0.2903(3)
C3 C 0.9009(6) 0.6468(4) 0.2838(3)
C4 C 0.7544(7) 0.5354(5) 0.3607(3)
C5 C 0.4431(5) 0.6940(3) 0.2828(2)
C6 C 0.7535(5) 0.5783(3) 0.1074(3)
C7 C 0.8362(5) 0.7225(4) 0.1645(3)
C8 C 0.2178(11) 0.4177(5) 0.0049(5)
H1 H 0.15490 0.40380 -0.03790
H2 H 0.23850 0.36330 0.03180
C9 C 0.3502(5) 0.4552(3) -0.0205(3)
H3 H 0.43300 0.41780 -0.00630
H4 H 0.34860 0.46010 -0.07510
C10 C 0.3671(9) 0.5384(6) 0.0117(5)
H5 H 0.38440 0.58220 -0.02740
H6 H 0.45080 0.53870 0.04600
C11 C 0.4017(5) 0.5940(3) 0.2776(2)
C12 C 0.2765(5) 0.5540(3) 0.3058(3)
H7 H 0.20620 0.58650 0.33240
C13 C 0.2569(5) 0.4640(3) 0.2939(3)
H8 H 0.17570 0.43500 0.31470
C14 C 0.3587(6) 0.4178(3) 0.2509(3)
H9 H 0.34530 0.35810 0.24060
C15 C 0.4813(6) 0.4627(3) 0.2237(3)
H10 H 0.55040 0.43190 0.19490
C16 C 0.1466(13) 0.4755(8) 0.0517(11)
H11 H 0.14090 0.45070 0.10220
H12 H 0.04630 0.48510 0.03370
C17 C 0.3612(5) 0.7433(3) 0.3455(3)
C18 C 0.4424(6) 0.7827(3) 0.4038(3)
H13 H 0.54530 0.77920 0.40460
C19 C 0.3671(6) 0.8267(3) 0.4600(3)
H14 H 0.41920 0.85370 0.49910
C20 C 0.2140(7) 0.8308(3) 0.4584(3)
H15 H 0.16090 0.86060 0.49560
C21 C 0.1423(6) 0.7885(3) 0.3984(3)
H16 H 0.03930 0.79000 0.39700
C22 C 0.4054(4) 0.7293(2) 0.2029(3)
C23 C 0.2799(5) 0.7754(3) 0.1799(2)
H17 H 0.20360 0.78730 0.21380
C24 C 0.2711(5) 0.8033(3) 0.1048(3)
H18 H 0.18850 0.83450 0.08820
C25 C 0.3844(6) 0.7847(4) 0.0554(3)
H19 H 0.38090 0.80440 0.00560
C26 C 0.5035(6) 0.7362(3) 0.0814(3)
H20 H 0.57880 0.72170 0.04780
O1 O 0.5946(3) 0.70128(18) 0.29244(19)
O2 O 0.7827(5) 0.5473(2) 0.04882(19)
O3 O 0.9165(4) 0.7745(3) 0.1381(2)
O4 O 0.2259(13) 0.5592(6) 0.0539(9)
Mo1 Mo 0.70158(4) 0.63408(2) 0.203710(18)
N1 N 0.5148(4) 0.7092(2) 0.1536(2)
N2 N 0.2133(5) 0.7461(2) 0.3432(2)
N3 N 0.5046(5) 0.5494(2) 0.2372(2)
H21 H 0.807(7) 0.455(4) 0.220(3)
H22 H 0.931(8) 0.511(4) 0.197(4)
H23 H 0.985(9) 0.654(5) 0.260(4)
H24 H 0.878(9) 0.694(5) 0.314(5)
H25 H 0.690(6) 0.499(3) 0.349(3)
H26 H 0.829(7) 0.520(4) 0.399(3)
H27 H 0.692(10) 0.588(5) 0.381(4)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
C1 C2 1.408 1_555 1_555
C2 C3 1.408 1_555 1_555
C3 Mo1 2.297 1_555 1_555
C4 C2 1.502 1_555 1_555
C5 C11 1.562 1_555 1_555
C6 O2 1.168 1_555 1_555
C7 O3 1.167 1_555 1_555
C8 H1 0.969 1_555 1_555
H2 C8 0.969 1_555 1_555
C9 C8 1.397 1_555 1_555
H3 C9 0.970 1_555 1_555
H4 C9 0.969 1_555 1_555
C10 C9 1.391 1_555 1_555
H5 C10 0.971 1_555 1_555
H6 C10 0.969 1_555 1_555
C11 C12 1.375 1_555 1_555
C12 H7 0.930 1_555 1_555
C13 C12 1.390 1_555 1_555
H8 C13 0.930 1_555 1_555
C14 C13 1.382 1_555 1_555
H9 C14 0.930 1_555 1_555
C15 C14 1.385 1_555 1_555
H10 C15 0.930 1_555 1_555
C16 C8 1.365 1_555 1_555
H11 C16 0.970 1_555 1_555
H12 C16 0.970 1_555 1_555
C17 C5 1.527 1_555 1_555
C18 C17 1.399 1_555 1_555
H13 C18 0.930 1_555 1_555
C19 C18 1.376 1_555 1_555
H14 C19 0.931 1_555 1_555
C20 C19 1.383 1_555 1_555
H15 C20 0.931 1_555 1_555
C21 C20 1.398 1_555 1_555
H16 C21 0.930 1_555 1_555
C22 C5 1.549 1_555 1_555
C23 C22 1.391 1_555 1_555
H17 C23 0.931 1_555 1_555
C24 C23 1.396 1_555 1_555
H18 C24 0.930 1_555 1_555
C25 C24 1.374 1_555 1_555
H19 C25 0.931 1_555 1_555
C26 C25 1.380 1_555 1_555
H20 C26 0.929 1_555 1_555
O1 C5 1.382 1_555 1_555
O4 C10 1.510 1_555 1_555
Mo1 C1 2.335 1_555 1_555
N1 C22 1.352 1_555 1_555
N2 C17 1.336 1_555 1_555
N3 C11 1.352 1_555 1_555
H21 C1 0.912 1_555 1_555
H22 C1 0.897 1_555 1_555
H23 C3 0.875 1_555 1_555
H24 C3 0.916 1_555 1_555
H25 C4 0.827 1_555 1_555
H26 C4 0.983 1_555 1_555
H27 C4 1.039 1_555 1_555
C2 Mo1 2.230 1_555 1_555
C6 Mo1 1.958 1_555 1_555
C7 Mo1 1.936 1_555 1_555
C15 N3 1.350 1_555 1_555
C16 O4 1.455 1_555 1_555
C21 N2 1.333 1_555 1_555
C26 N1 1.345 1_555 1_555
O1 Mo1 2.105 1_555 1_555
Mo1 N1 2.218 1_555 1_555
Mo1 N3 2.270 1_555 1_555
#END

data_CSD_CIF_IKORUW
_audit_creation_date 2011-03-25
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD IKORUW
_database_code_depnum_ccdc_archive 'CCDC 811505'
_chemical_formula_sum 'C58 H70 O4 P2 Ru1'
_chemical_formula_moiety
;
C54 H60 O3 P2 Ru1,C4 H10 O1
;
_journal_coden_Cambridge 579
_journal_volume 29
_journal_year 2010
_journal_page_first 2735
_journal_name_full 'Organometallics '
loop_
_publ_author_name
"S.Torker"
"A.Muller"
"R.Sigrist"
"P.Chen"
_chemical_name_systematic
;
bis(2-(adamantan-1-yl(phenyl)phosphino)phenolato)-(2-isopropoxybenzylidene)-ru
thenium diethyl ether solvate
;
_cell_volume   4765.312
_exptl_crystal_colour 'amber'
_exptl_crystal_description 'cube'
_diffrn_ambient_temperature 123
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.0495
_refine_ls_wR_factor_gt 0.0495
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 21/c'
_symmetry_Int_Tables_number 14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,1/2+y,1/2-z
3 -x,-y,-z
4 x,-1/2-y,-1/2+z
_cell_length_a 13.1206(3)
_cell_length_b 14.4846(4)
_cell_length_c 25.5142(7)
_cell_angle_alpha 90
_cell_angle_beta 100.6533(13)
_cell_angle_gamma 90
_cell_formula_units_Z 4
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
O 0.68
P 1.05
Ru 1.46
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Ru1 Ru 0.28211(2) 0.09083(2) 0.712525(11)
P1 P 0.43287(7) 0.08149(6) 0.68091(4)
P2 P 0.15901(7) 0.08364(6) 0.63174(4)
O1 O 0.37422(19) 0.05362(19) 0.78337(9)
O2 O 0.22881(19) -0.04826(18) 0.71566(10)
O3 O 0.17950(19) 0.12295(18) 0.77271(10)
C1 C 0.4761(3) 0.0578(3) 0.78836(15)
C2 C 0.5398(3) 0.0477(3) 0.83914(16)
C3 C 0.6460(3) 0.0570(3) 0.84493(18)
C4 C 0.6935(3) 0.0780(3) 0.80144(17)
C5 C 0.6316(3) 0.0853(3) 0.75126(16)
C6 C 0.5243(3) 0.0742(3) 0.74430(15)
C7 C 0.1966(3) 0.1264(3) 0.57028(14)
C8 C 0.1812(3) 0.0796(3) 0.52153(16)
C9 C 0.2027(3) 0.1204(3) 0.47593(16)
C10 C 0.2392(3) 0.2097(3) 0.47728(17)
C11 C 0.2567(3) 0.2579(3) 0.52504(16)
C12 C 0.2364(3) 0.2155(3) 0.57110(16)
C13 C 0.1324(3) -0.0401(3) 0.62645(14)
C14 C 0.0765(3) -0.0895(3) 0.58273(16)
C15 C 0.0649(3) -0.1845(3) 0.58411(16)
C16 C 0.1087(3) -0.2327(3) 0.63026(16)
C17 C 0.1609(3) -0.1872(3) 0.67437(16)
C18 C 0.1753(3) -0.0898(3) 0.67387(14)
C19 C 0.0274(3) 0.1415(3) 0.62582(14)
C20 C 0.0346(3) 0.2469(3) 0.62176(16)
C21 C -0.0721(3) 0.2920(3) 0.61986(17)
C22 C -0.1478(3) 0.2558(3) 0.57062(17)
C23 C -0.1575(3) 0.1511(3) 0.57469(17)
C24 C -0.0505(3) 0.1054(3) 0.57742(16)
C25 C -0.0165(3) 0.1177(3) 0.67667(15)
C26 C -0.1239(3) 0.1628(3) 0.67415(16)
C27 C -0.1996(3) 0.1268(3) 0.62530(17)
C28 C -0.1138(3) 0.2675(3) 0.67090(17)
C29 C 0.4865(3) 0.1835(3) 0.65150(15)
C30 C 0.5269(3) 0.2549(3) 0.68656(16)
C31 C 0.5737(3) 0.3318(3) 0.66885(17)
C32 C 0.5804(3) 0.3392(3) 0.61531(18)
C33 C 0.5391(3) 0.2708(3) 0.57981(17)
C34 C 0.4915(3) 0.1938(3) 0.59767(16)
C35 C 0.4618(3) -0.0246(3) 0.64354(14)
C36 C 0.5733(3) -0.0271(3) 0.63276(15)
C37 C 0.5914(3) -0.1177(3) 0.60453(16)
C38 C 0.5171(3) -0.1234(3) 0.55131(16)
C39 C 0.4056(3) -0.1234(3) 0.56116(15)
C40 C 0.3881(3) -0.2061(3) 0.59659(16)
C41 C 0.4640(3) -0.1991(3) 0.64983(16)
C42 C 0.4472(3) -0.1085(3) 0.67866(16)
C43 C 0.3856(3) -0.0343(3) 0.59039(15)
C44 C 0.5751(3) -0.2014(3) 0.63884(17)
C45 C 0.2867(3) 0.2204(3) 0.71261(14)
C46 C 0.2255(3) 0.2691(3) 0.74598(13)
C47 C 0.2194(3) 0.3651(3) 0.74784(15)
C48 C 0.1650(3) 0.4092(3) 0.78168(16)
C49 C 0.1138(3) 0.3563(3) 0.81453(16)
C50 C 0.1170(3) 0.2604(3) 0.81386(15)
C51 C 0.1729(3) 0.2171(3) 0.77986(14)
C52 C 0.1608(3) 0.0535(3) 0.81258(15)
C53 C 0.2206(3) 0.0755(3) 0.86775(16)
C54 C 0.0450(3) 0.0377(3) 0.80933(17)
H1 H 0.500(3) 0.036(3) 0.8666(17)
H2 H 0.681(3) 0.061(3) 0.8777(18)
H3 H 0.773(4) 0.089(3) 0.8059(17)
H4 H 0.672(3) 0.100(3) 0.7261(17)
H5 H 0.156(3) 0.021(3) 0.5205(16)
H6 H 0.193(3) 0.094(3) 0.4448(18)
H7 H 0.250(3) 0.230(3) 0.4478(18)
H8 H 0.285(3) 0.319(3) 0.5295(16)
H9 H 0.246(3) 0.249(3) 0.6011(16)
H10 H 0.048(3) -0.060(3) 0.5495(16)
H11 H 0.024(3) -0.216(3) 0.5569(17)
H12 H 0.100(3) -0.297(3) 0.6330(16)
H13 H 0.203(3) -0.221(3) 0.7063(16)
H14 H 0.086(3) 0.274(3) 0.6497(16)
H15 H 0.060(3) 0.260(3) 0.5886(16)
H16 H -0.064(3) 0.355(3) 0.6159(17)
H17 H -0.215(3) 0.284(3) 0.5669(17)
H18 H -0.119(3) 0.268(3) 0.5361(17)
H19 H -0.204(3) 0.121(3) 0.5426(17)
H20 H -0.057(3) 0.040(3) 0.5804(16)
H21 H -0.024(3) 0.117(3) 0.5415(17)
H22 H -0.022(3) 0.056(3) 0.6813(16)
H23 H 0.035(3) 0.142(3) 0.7079(16)
H24 H -0.148(3) 0.151(3) 0.7099(17)
H25 H -0.216(3) 0.058(3) 0.6267(17)
H26 H -0.272(3) 0.159(3) 0.6252(17)
H27 H -0.174(3) 0.296(3) 0.6707(16)
H28 H -0.058(3) 0.292(3) 0.7034(17)
H29 H 0.527(3) 0.251(3) 0.7239(16)
H30 H 0.600(3) 0.376(3) 0.6918(17)
H31 H 0.606(3) 0.394(3) 0.6053(18)
H32 H 0.539(3) 0.281(3) 0.5393(17)
H33 H 0.470(3) 0.150(3) 0.5720(16)
H34 H 0.622(3) -0.020(3) 0.6619(16)
H35 H 0.582(3) 0.032(3) 0.6074(16)
H36 H 0.663(3) -0.113(3) 0.5973(17)
H37 H 0.527(3) -0.182(3) 0.5357(16)
H38 H 0.529(3) -0.069(3) 0.5265(17)
H39 H 0.355(3) -0.127(3) 0.5268(16)
H40 H 0.308(3) -0.210(3) 0.6010(15)
H41 H 0.396(3) -0.265(3) 0.5791(16)
H42 H 0.450(3) -0.248(3) 0.6736(16)
H43 H 0.376(3) -0.104(3) 0.6845(16)
H44 H 0.492(3) -0.107(3) 0.7072(17)
H45 H 0.385(3) 0.018(3) 0.5670(16)
H46 H 0.319(3) -0.039(3) 0.5995(16)
H47 H 0.585(3) -0.259(3) 0.6215(16)
H48 H 0.624(3) -0.199(3) 0.6696(17)
H49 H 0.310(3) 0.266(3) 0.6927(15)
H50 H 0.246(3) 0.397(3) 0.7257(17)
H51 H 0.163(3) 0.475(3) 0.7803(16)
H52 H 0.066(3) 0.378(3) 0.8392(16)
H53 H 0.078(3) 0.230(3) 0.8325(16)
H54 H 0.192(3) -0.001(3) 0.7997(15)
H55 H 0.22120 0.01570 0.89310
H56 H 0.18400 0.13250 0.88430
H57 H 0.29930 0.09390 0.86520
H58 H 0.03330 -0.01640 0.83670
H59 H 0.01030 0.01770 0.76920
H60 H 0.00930 0.10070 0.81970
C55 C 0.3253(7) 0.5471(7) 0.5038(4)
C56 C 0.0946(9) 0.4879(9) 0.5561(5)
C57 C 0.4178(8) 0.4890(8) 0.4997(5)
O4 O 0.2532(5) 0.4948(5) 0.5226(3)
C58 C 0.1623(7) 0.5398(7) 0.5267(4)
H61 H 0.34660 0.59950 0.52820
H62 H 0.29490 0.57230 0.46830
H63 H 0.04370 0.45280 0.53090
H64 H 0.05850 0.53110 0.57600
H65 H 0.13670 0.44530 0.58110
H66 H 0.44380 0.45960 0.53410
H67 H 0.47220 0.52800 0.48970
H68 H 0.39790 0.44130 0.47240
H69 H 0.12350 0.55280 0.49030
H70 H 0.17970 0.59980 0.54470
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Ru1 P1 2.274 1_555 1_555
P1 C6 1.830 1_555 1_555
P2 Ru1 2.374 1_555 1_555
O1 Ru1 2.052 1_555 1_555
O2 Ru1 2.139 1_555 1_555
O3 Ru1 2.270 1_555 1_555
C1 O1 1.321 1_555 1_555
C2 C1 1.414 1_555 1_555
C3 C2 1.380 1_555 1_555
C4 C3 1.403 1_555 1_555
C5 C4 1.388 1_555 1_555
C6 C1 1.408 1_555 1_555
C7 P2 1.836 1_555 1_555
C8 C7 1.398 1_555 1_555
C9 C8 1.380 1_555 1_555
C10 C9 1.378 1_555 1_555
C11 C10 1.386 1_555 1_555
C12 C7 1.391 1_555 1_555
C13 P2 1.826 1_555 1_555
C14 C13 1.411 1_555 1_555
C15 C14 1.386 1_555 1_555
C16 C15 1.398 1_555 1_555
C17 C16 1.373 1_555 1_555
C18 O2 1.310 1_555 1_555
C19 P2 1.900 1_555 1_555
C20 C19 1.534 1_555 1_555
C21 C20 1.538 1_555 1_555
C22 C21 1.542 1_555 1_555
C23 C22 1.527 1_555 1_555
C24 C19 1.542 1_555 1_555
C25 C19 1.552 1_555 1_555
C26 C25 1.544 1_555 1_555
C27 C23 1.536 1_555 1_555
C28 C21 1.544 1_555 1_555
C29 P1 1.854 1_555 1_555
C30 C29 1.405 1_555 1_555
C31 C30 1.387 1_555 1_555
C32 C31 1.389 1_555 1_555
C33 C32 1.384 1_555 1_555
C34 C29 1.395 1_555 1_555
C35 P1 1.884 1_555 1_555
C36 C35 1.538 1_555 1_555
C37 C36 1.536 1_555 1_555
C38 C37 1.520 1_555 1_555
C39 C38 1.529 1_555 1_555
C40 C39 1.543 1_555 1_555
C41 C40 1.532 1_555 1_555
C42 C35 1.543 1_555 1_555
C43 C35 1.535 1_555 1_555
C44 C37 1.533 1_555 1_555
C45 Ru1 1.878 1_555 1_555
C46 C45 1.456 1_555 1_555
C47 C46 1.394 1_555 1_555
C48 C47 1.375 1_555 1_555
C49 C48 1.396 1_555 1_555
C50 C49 1.390 1_555 1_555
C51 O3 1.381 1_555 1_555
C52 O3 1.483 1_555 1_555
C53 C52 1.513 1_555 1_555
C54 C52 1.524 1_555 1_555
H1 C2 0.963 1_555 1_555
H2 C3 0.878 1_555 1_555
H3 C4 1.040 1_555 1_555
H4 C5 0.930 1_555 1_555
H5 C8 0.910 1_555 1_555
H6 C9 0.869 1_555 1_555
H7 C10 0.844 1_555 1_555
H8 C11 0.958 1_555 1_555
H9 C12 0.895 1_555 1_555
H10 C14 0.961 1_555 1_555
H11 C15 0.917 1_555 1_555
H12 C16 0.942 1_555 1_555
H13 C17 1.021 1_555 1_555
H14 C20 0.969 1_555 1_555
H15 C20 0.983 1_555 1_555
H16 C21 0.926 1_555 1_555
H17 C22 0.960 1_555 1_555
H18 C22 1.036 1_555 1_555
H19 C23 1.024 1_555 1_555
H20 C24 0.955 1_555 1_555
H21 C24 1.052 1_555 1_555
H22 C25 0.906 1_555 1_555
H23 C25 1.008 1_555 1_555
H24 C26 1.033 1_555 1_555
H25 C27 1.022 1_555 1_555
H26 C27 1.058 1_555 1_555
H27 C28 0.890 1_555 1_555
H28 C28 1.061 1_555 1_555
H29 C30 0.954 1_555 1_555
H30 C31 0.893 1_555 1_555
H31 C32 0.916 1_555 1_555
H32 C33 1.044 1_555 1_555
H33 C34 0.918 1_555 1_555
H34 C36 0.892 1_555 1_555
H35 C36 1.092 1_555 1_555
H36 C37 0.993 1_555 1_555
H37 C38 0.957 1_555 1_555
H38 C38 1.040 1_555 1_555
H39 C39 0.998 1_555 1_555
H40 C40 1.079 1_555 1_555
H41 C40 0.977 1_555 1_555
H42 C41 0.972 1_555 1_555
H43 C42 0.975 1_555 1_555
H44 C42 0.847 1_555 1_555
H45 C43 0.964 1_555 1_555
H46 C43 0.947 1_555 1_555
H47 C44 0.964 1_555 1_555
H48 C44 0.918 1_555 1_555
H49 C45 0.919 1_555 1_555
H50 C47 0.853 1_555 1_555
H51 C48 0.954 1_555 1_555
H52 C49 1.017 1_555 1_555
H53 C50 0.879 1_555 1_555
H54 C52 0.974 1_555 1_555
H55 C53 1.080 1_555 1_555
H56 C53 1.080 1_555 1_555
H57 C53 1.080 1_555 1_555
H58 C54 1.079 1_555 1_555
H59 C54 1.080 1_555 1_555
H60 C54 1.081 1_555 1_555
C55 C57 1.496 1_555 1_555
C56 C58 1.471 1_555 1_555
C57 H66 0.978 1_555 1_555
O4 C55 1.366 1_555 1_555
C58 O4 1.380 1_555 1_555
H61 C55 0.989 1_555 1_555
H62 C55 0.990 1_555 1_555
H63 C56 0.979 1_555 1_555
H64 C56 0.981 1_555 1_555
H65 C56 0.981 1_555 1_555
H67 C57 0.980 1_555 1_555
H68 C57 0.982 1_555 1_555
H69 C58 0.991 1_555 1_555
H70 C58 0.990 1_555 1_555
C5 C6 1.395 1_555 1_555
C11 C12 1.395 1_555 1_555
C13 C18 1.431 1_555 1_555
C17 C18 1.424 1_555 1_555
C23 C24 1.542 1_555 1_555
C26 C27 1.534 1_555 1_555
C26 C28 1.526 1_555 1_555
C33 C34 1.395 1_555 1_555
C39 C43 1.537 1_555 1_555
C41 C42 1.540 1_555 1_555
C41 C44 1.535 1_555 1_555
C46 C51 1.418 1_555 1_555
C50 C51 1.385 1_555 1_555
#END

data_CSD_CIF_IMIHOC
_audit_creation_date 2011-05-11
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD IMIHOC
_database_code_depnum_ccdc_archive 'CCDC 791411'
_chemical_formula_sum 'C29.5 H37 Au1 F4 N1 O2 P1'
_chemical_formula_moiety
;
C26 H33 Au1 F4 N1 O2 P1,0.5(C7 H8)
;
_journal_coden_Cambridge 222
_journal_volume 40
_journal_year 2011
_journal_page_first 1079
_journal_name_full 'Dalton Trans. '
loop_
_publ_author_name
"N.Savjani"
"S.J.Lancaster"
"S.Bew"
"D.L.Hughes"
"M.Bochmann"
_chemical_name_systematic
;
(4,5,6,7-Tetrafluoro-1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)-tricyclohexylphos
phine-gold(i) toluene solvate
;
_cell_volume   1400.858
_exptl_crystal_colour 'colorless'
_exptl_crystal_density_diffrn 1.758
_exptl_crystal_description 'block, cut from prism'
_diffrn_ambient_temperature 140
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.0314
_refine_ls_wR_factor_gt 0.0314
_symmetry_cell_setting triclinic
_symmetry_space_group_name_H-M 'P -1'
_symmetry_Int_Tables_number 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,-z
_cell_length_a 11.3527(8)
_cell_length_b 11.7282(9)
_cell_length_c 11.9341(9)
_cell_angle_alpha 74.895(6)
_cell_angle_beta 69.615(7)
_cell_angle_gamma 72.833(6)
_cell_formula_units_Z 2
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
Au 1.36
F 0.64
N 0.68
O 0.68
P 1.05
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Au1 Au 0.281860(12) 0.446955(12) 0.389715(12)
N1 N 0.3336(3) 0.5353(3) 0.2133(3)
C1 C 0.4594(3) 0.5476(3) 0.1561(3)
O1 O 0.5508(3) 0.4983(3) 0.1947(3)
C2 C 0.4605(3) 0.6333(3) 0.0387(3)
C3 C 0.5582(4) 0.6766(4) -0.0526(4)
F1 F 0.6811(2) 0.6420(2) -0.0503(2)
C4 C 0.5289(4) 0.7600(4) -0.1512(4)
F2 F 0.6219(3) 0.8043(3) -0.2410(2)
C5 C 0.4027(4) 0.7989(4) -0.1558(3)
F3 F 0.3765(3) 0.8806(2) -0.2507(2)
C6 C 0.3038(4) 0.7548(3) -0.0633(4)
F4 F 0.1839(2) 0.7967(2) -0.0725(2)
C7 C 0.3343(3) 0.6714(3) 0.0318(3)
C8 C 0.2532(3) 0.6063(3) 0.1446(3)
O2 O 0.1384(2) 0.6139(3) 0.1700(3)
P1 P 0.24182(8) 0.36245(8) 0.58733(8)
C9 C 0.1233(3) 0.2663(3) 0.6425(3)
H1 H 0.03780 0.32110 0.66100
C10 C 0.1308(4) 0.2028(3) 0.5409(4)
H2 H 0.12000 0.26330 0.47010
H3 H 0.21520 0.14910 0.51790
C11 C 0.0265(4) 0.1297(4) 0.5829(4)
H4 H -0.05800 0.18440 0.59930
H5 H 0.03560 0.08840 0.51880
C12 C 0.0373(4) 0.0377(4) 0.6963(5)
H6 H 0.11900 -0.02090 0.67810
H7 H -0.03140 -0.00540 0.72290
C13 C 0.0285(4) 0.0992(4) 0.7973(4)
H8 H 0.03950 0.03790 0.86750
H9 H -0.05670 0.15150 0.82080
C14 C 0.1297(4) 0.1743(4) 0.7599(4)
H10 H 0.21490 0.12090 0.74730
H11 H 0.11540 0.21720 0.82450
C15 C 0.3937(3) 0.2728(3) 0.6185(3)
H12 H 0.37630 0.24470 0.70640
C16 C 0.4489(3) 0.1617(4) 0.5555(4)
H13 H 0.38800 0.10960 0.58670
H14 H 0.46040 0.18800 0.46910
C17 C 0.5780(4) 0.0900(4) 0.5761(5)
H15 H 0.61170 0.02240 0.53260
H16 H 0.56520 0.05740 0.66190
C18 C 0.6757(4) 0.1698(4) 0.5327(5)
H17 H 0.75530 0.12320 0.55040
H18 H 0.69480 0.19630 0.44550
C19 C 0.6230(3) 0.2803(4) 0.5953(4)
H19 H 0.61260 0.25400 0.68160
H20 H 0.68400 0.33220 0.56300
C20 C 0.4933(3) 0.3516(3) 0.5761(4)
H21 H 0.50590 0.38530 0.49050
H22 H 0.46010 0.41860 0.62040
C21 C 0.1839(3) 0.4862(3) 0.6751(3)
H23 H 0.25220 0.53150 0.64480
C22 C 0.0643(3) 0.5763(3) 0.6459(3)
H24 H 0.08160 0.60090 0.55860
H25 H -0.00790 0.53730 0.67610
C23 C 0.0294(4) 0.6886(4) 0.7048(4)
H26 H 0.09710 0.73320 0.66680
H27 H -0.04990 0.74140 0.69110
C24 C 0.0122(4) 0.6538(4) 0.8405(4)
H28 H -0.06270 0.61870 0.88000
H29 H -0.00300 0.72590 0.87350
C25 C 0.1304(4) 0.5632(4) 0.8675(4)
H30 H 0.11480 0.54000 0.95470
H31 H 0.20360 0.60100 0.83480
C26 C 0.1624(4) 0.4499(3) 0.8121(3)
H32 H 0.23950 0.39490 0.82840
H33 H 0.09200 0.40850 0.84850
C27 C 0.4366(13) 1.0262(11) 0.0065(10)
C28 C 0.4901(8) 0.9138(6) 0.0780(6)
H34 H 0.44060 0.86440 0.13860
C29 C 0.634(2) 0.8878(11) 0.0417(11)
H35 H 0.67530 0.81980 0.08590
C30 C 0.7046(8) 0.9489(8) -0.0423(7)
H36 H 0.79370 0.92140 -0.06020
C31 C 0.6522(11) 1.0612(10) -0.1129(10)
H37 H 0.70190 1.11110 -0.17260
C32 C 0.5099(8) 1.0862(6) -0.0780(6)
H38 H 0.46970 1.15390 -0.12330
C33 C 0.2954(8) 1.0511(8) 0.0423(7)
H39 H 0.26330 1.12510 -0.00650
H40 H 0.26120 1.05900 0.12640
H41 H 0.26910 0.98550 0.03040
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Au1 N1 2.052 1_555 1_555
N1 C1 1.385 1_555 1_555
C1 O1 1.210 1_555 1_555
C2 C1 1.495 1_555 1_555
C3 C2 1.370 1_555 1_555
F1 C3 1.341 1_555 1_555
C4 C3 1.390 1_555 1_555
F2 C4 1.334 1_555 1_555
C5 C4 1.386 1_555 1_555
F3 C5 1.338 1_555 1_555
C6 C5 1.389 1_555 1_555
F4 C6 1.337 1_555 1_555
C7 C2 1.394 1_555 1_555
C8 N1 1.384 1_555 1_555
O2 C8 1.212 1_555 1_555
P1 Au1 2.248 1_555 1_555
C9 P1 1.846 1_555 1_555
H1 C9 0.980 1_555 1_555
C10 C9 1.547 1_555 1_555
H2 C10 0.970 1_555 1_555
H3 C10 0.970 1_555 1_555
C11 C10 1.533 1_555 1_555
H4 C11 0.970 1_555 1_555
H5 C11 0.969 1_555 1_555
C12 C11 1.512 1_555 1_555
H6 C12 0.970 1_555 1_555
H7 C12 0.970 1_555 1_555
C13 C12 1.520 1_555 1_555
H8 C13 0.970 1_555 1_555
H9 C13 0.970 1_555 1_555
C14 C9 1.539 1_555 1_555
H10 C14 0.970 1_555 1_555
H11 C14 0.970 1_555 1_555
C15 P1 1.841 1_555 1_555
H12 C15 0.981 1_555 1_555
C16 C15 1.535 1_555 1_555
H13 C16 0.970 1_555 1_555
H14 C16 0.969 1_555 1_555
C17 C16 1.527 1_555 1_555
H15 C17 0.970 1_555 1_555
H16 C17 0.970 1_555 1_555
C18 C17 1.528 1_555 1_555
H17 C18 0.970 1_555 1_555
H18 C18 0.970 1_555 1_555
C19 C18 1.527 1_555 1_555
H19 C19 0.970 1_555 1_555
H20 C19 0.969 1_555 1_555
C20 C15 1.537 1_555 1_555
H21 C20 0.970 1_555 1_555
H22 C20 0.971 1_555 1_555
C21 P1 1.840 1_555 1_555
H23 C21 0.981 1_555 1_555
C22 C21 1.540 1_555 1_555
H24 C22 0.970 1_555 1_555
H25 C22 0.970 1_555 1_555
C23 C22 1.538 1_555 1_555
H26 C23 0.970 1_555 1_555
H27 C23 0.970 1_555 1_555
C24 C23 1.520 1_555 1_555
H28 C24 0.970 1_555 1_555
H29 C24 0.970 1_555 1_555
C25 C24 1.521 1_555 1_555
H30 C25 0.970 1_555 1_555
H31 C25 0.970 1_555 1_555
C26 C21 1.528 1_555 1_555
H32 C26 0.970 1_555 1_555
H33 C26 0.970 1_555 1_555
C27 C28 1.462 1_555 1_555
C28 H34 0.930 1_555 1_555
C29 C28 1.494 1_555 1_555
H35 C29 0.931 1_555 1_555
C30 C29 1.251 1_555 1_555
H36 C30 0.930 1_555 1_555
C31 C30 1.451 1_555 1_555
H37 C31 0.931 1_555 1_555
C32 C27 1.263 1_555 1_555
H38 C32 0.930 1_555 1_555
C33 C27 1.466 1_555 1_555
H39 C33 0.961 1_555 1_555
H40 C33 0.960 1_555 1_555
H41 C33 0.961 1_555 1_555
C6 C7 1.364 1_555 1_555
C7 C8 1.503 1_555 1_555
C13 C14 1.526 1_555 1_555
C19 C20 1.526 1_555 1_555
C25 C26 1.530 1_555 1_555
C31 C32 1.478 1_555 1_555
#END

data_CSD_CIF_IQIDOD
_audit_creation_date 2016-07-06
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD IQIDOD
_database_code_depnum_ccdc_archive 'CCDC 1052828'
_chemical_formula_sum 'C36.5 H12.5 Cl1 F24 N2 Na1 O5.25 Ru2 S6'
_chemical_formula_moiety
;
C36 H11 F24 N2 Na1 O5 Ru2 S6,0.5(C1 H2 Cl2),0.25(H2 O1)
;
_journal_coden_Cambridge 36
_journal_volume 812
_journal_year 2016
_journal_page_first 151
_journal_name_full 'J.Organomet.Chem. '
loop_
_publ_author_name
"Ka-Wang Chan"
"Wai-Ming Ng"
"Wai-Man Cheung"
"Chun-Sing Lai"
"H.H.Y.Sung"
"I.D.Williams"
"Wa-Hung Leung"
_chemical_name_systematic
;
(μ-hydroxy)-tetrakis(μ-2,3,5,6-tetrafluorobenzenethiolato)-bis(2,3,5,6-tetra
fluorobenzenethiolato)-bis(nitrosyl)-diaqua-di-ruthenium-sodium 
dichloromethane solvate hydrate
;
_cell_volume  10539.495
_exptl_crystal_colour 'orange'
_exptl_crystal_density_diffrn 1.855
_exptl_crystal_description 'block'
_diffrn_ambient_temperature 173
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.031
_refine_ls_wR_factor_gt 0.031
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'C 2/c'
_symmetry_Int_Tables_number 15
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y,1/2-z
3 1/2+x,1/2+y,z
4 1/2-x,1/2+y,1/2-z
5 -x,-y,-z
6 x,-y,-1/2+z
7 -1/2-x,-1/2-y,-z
8 -1/2+x,-1/2-y,-1/2+z
_cell_length_a 25.2343(3)
_cell_length_b 14.8959(2)
_cell_length_c 28.0844(3)
_cell_angle_alpha 90
_cell_angle_beta 93.260(1)
_cell_angle_gamma 90
_cell_formula_units_Z 8
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
Cl 0.99
F 0.64
N 0.68
Na 1.66
O 0.68
Ru 1.46
S 1.02
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Ru1 Ru 0.269131(10) 0.481992(19) 0.137098(9)
Ru2 Ru 0.360977(10) 0.611770(18) 0.108141(9)
S1 S 0.30275(3) 0.62236(6) 0.17692(3)
S2 S 0.27681(3) 0.56943(6) 0.06284(3)
S3 S 0.26523(3) 0.33908(6) 0.09943(3)
S4 S 0.29071(4) 0.42145(7) 0.21391(3)
S5 S 0.44337(3) 0.60342(7) 0.15394(3)
S6 S 0.40030(3) 0.55318(6) 0.04020(3)
O1 O 0.15843(10) 0.4623(2) 0.15240(11)
O2 O 0.38987(11) 0.78865(19) 0.07853(11)
O3 O 0.34932(8) 0.47984(16) 0.12649(8)
H1 H 0.35010 0.44920 0.09480
N1 N 0.20161(11) 0.4760(2) 0.14570(11)
N2 N 0.37529(11) 0.7202(2) 0.09165(11)
C1 C 0.26034(14) 0.7165(3) 0.16899(11)
C2 C 0.28169(15) 0.8015(3) 0.16482(13)
C3 C 0.25028(18) 0.8776(3) 0.15996(14)
C4 C 0.19686(18) 0.8732(3) 0.16109(14)
H2 H 0.17550 0.92570 0.15830
C5 C 0.17485(16) 0.7910(3) 0.16639(13)
C6 C 0.20527(15) 0.7139(3) 0.16972(12)
C7 C 0.22597(13) 0.6519(2) 0.05827(11)
C8 C 0.23445(14) 0.7431(3) 0.05481(11)
C9 C 0.19257(16) 0.8027(3) 0.04924(12)
C10 C 0.14115(16) 0.7728(3) 0.04502(14)
H3 H 0.11240 0.81370 0.04080
C11 C 0.13269(15) 0.6837(3) 0.04709(15)
C12 C 0.17343(15) 0.6234(3) 0.05329(13)
C13 C 0.23992(13) 0.3560(2) 0.04016(12)
C14 C 0.27297(14) 0.3713(2) 0.00345(13)
C15 C 0.25344(16) 0.3829(3) -0.04312(13)
C16 C 0.19999(16) 0.3793(3) -0.05471(14)
H4 H 0.18640 0.38750 -0.08670
C17 C 0.16693(15) 0.3636(3) -0.01877(15)
C18 C 0.18598(14) 0.3521(3) 0.02792(13)
C19 C 0.29184(15) 0.3042(3) 0.21138(12)
C20 C 0.24643(15) 0.2511(3) 0.20475(13)
C21 C 0.24905(19) 0.1602(3) 0.20601(14)
C22 C 0.2956(2) 0.1157(3) 0.21542(17)
H5 H 0.29670 0.05210 0.21730
C23 C 0.3407(2) 0.1661(4) 0.22200(18)
C24 C 0.33917(16) 0.2580(3) 0.21967(14)
C25 C 0.43225(13) 0.6469(3) 0.21089(13)
C26 C 0.42412(15) 0.5898(3) 0.24936(13)
C27 C 0.41735(17) 0.6226(4) 0.29364(15)
C28 C 0.41867(19) 0.7109(5) 0.30295(17)
H6 H 0.41390 0.73280 0.33420
C29 C 0.42710(19) 0.7688(4) 0.2662(2)
C30 C 0.43460(15) 0.7361(3) 0.22066(15)
C31 C 0.46957(13) 0.5588(3) 0.04952(12)
C32 C 0.49886(14) 0.4917(3) 0.07192(12)
C33 C 0.55345(15) 0.4952(3) 0.07733(13)
C34 C 0.58107(15) 0.5650(3) 0.05982(14)
H7 H 0.61870 0.56680 0.06330
C35 C 0.55296(15) 0.6323(3) 0.03710(15)
C36 C 0.49823(14) 0.6297(3) 0.03155(13)
F1 F 0.33475(9) 0.81166(16) 0.16570(9)
F2 F 0.27500(12) 0.95672(17) 0.15354(10)
F3 F 0.12165(9) 0.78135(19) 0.16714(9)
F4 F 0.18012(8) 0.63470(17) 0.17380(8)
F5 F 0.28368(8) 0.77670(14) 0.05738(7)
F6 F 0.20366(10) 0.89065(16) 0.04813(8)
F7 F 0.08258(9) 0.6514(2) 0.04277(11)
F8 F 0.16230(8) 0.53548(16) 0.05464(9)
F9 F 0.32565(8) 0.37463(17) 0.01261(8)
F10 F 0.2875(1) 0.3968(2) -0.07749(8)
F11 F 0.11402(9) 0.3598(2) -0.02865(9)
F12 F 0.15188(8) 0.33911(19) 0.06172(8)
F13 F 0.19937(9) 0.29135(18) 0.19760(9)
F14 F 0.20397(11) 0.11207(19) 0.19823(9)
F15 F 0.38812(13) 0.1256(2) 0.23182(14)
F16 F 0.38498(9) 0.30382(19) 0.22718(9)
F17 F 0.42232(10) 0.50051(18) 0.24278(9)
F18 F 0.40826(12) 0.5635(3) 0.32896(9)
F19 F 0.42876(15) 0.8583(2) 0.27269(13)
F20 F 0.44359(10) 0.79456(18) 0.18552(10)
F21 F 0.47409(9) 0.41969(16) 0.08998(8)
F22 F 0.57947(10) 0.42752(19) 0.10051(9)
F23 F 0.57777(9) 0.70246(19) 0.01797(11)
F24 F 0.47314(9) 0.69698(17) 0.00855(9)
Na1 Na 0.42154(7) 0.40730(12) 0.17084(6)
O4 O 0.39318(12) 0.2916(2) 0.11942(12)
H8 H 0.41740 0.27230 0.10230
H9 H 0.36550 0.30480 0.10220
O5 O 0.50229(13) 0.3511(3) 0.19795(14)
H10 H 0.50340 0.34940 0.22820
H11 H 0.50650 0.29820 0.18750
C37 C 0.5217(9) -0.0865(17) 0.0563(8)
Cl1 Cl 0.5214(2) -0.1548(4) 0.0996(2)
Cl2 Cl 0.4717(3) -0.0164(7) 0.0459(3)
C38 C 0.4748(16) 0.014(3) 0.1837(14)
Cl3 Cl 0.4190(5) 0.0232(10) 0.1376(5)
Cl4 Cl 0.5279(7) 0.0699(13) 0.1806(6)
O6 O 0.4978(7) 0.2136(12) 0.1094(6)
H12? H 0.52760 0.38390 0.18930
O5A O 0.49771(13) 0.3511(3) 0.30205(14)
H10A H 0.49660 0.34940 0.27180
H11A H 0.49350 0.29820 0.31250
Ru1A Ru 0.730869(10) 0.481992(19) 0.362902(9)
Ru2A Ru 0.639023(10) 0.611770(18) 0.391859(9)
S1A S 0.69725(3) 0.62236(6) 0.32308(3)
S2A S 0.72319(3) 0.56943(6) 0.43716(3)
S3A S 0.73477(3) 0.33908(6) 0.40057(3)
S4A S 0.70929(4) 0.42145(7) 0.28609(3)
S5A S 0.55663(3) 0.60342(7) 0.34606(3)
S6A S 0.59970(3) 0.55318(6) 0.45980(3)
O1A O 0.84157(10) 0.4623(2) 0.34760(11)
O2A O 0.61013(11) 0.78865(19) 0.42147(11)
O3A O 0.65068(8) 0.47984(16) 0.37351(8)
H1A H 0.64990 0.44920 0.40520
N1A N 0.79839(11) 0.4760(2) 0.35430(11)
N2A N 0.62471(11) 0.7202(2) 0.40835(11)
C1A C 0.73966(14) 0.7165(3) 0.33101(11)
C2A C 0.71831(15) 0.8015(3) 0.33518(13)
C3A C 0.74972(18) 0.8776(3) 0.34004(14)
C4A C 0.80314(18) 0.8732(3) 0.33891(14)
H2A H 0.82450 0.92570 0.34170
C5A C 0.82515(16) 0.7910(3) 0.33361(13)
C6A C 0.79473(15) 0.7139(3) 0.33028(12)
C7A C 0.77403(13) 0.6519(2) 0.44173(11)
C8A C 0.76555(14) 0.7431(3) 0.44519(11)
C9A C 0.80743(16) 0.8027(3) 0.45076(12)
C10A C 0.85885(16) 0.7728(3) 0.45498(14)
H3A H 0.88760 0.81370 0.45920
C11A C 0.86731(15) 0.6837(3) 0.45291(15)
C12A C 0.82657(15) 0.6234(3) 0.44671(13)
C13A C 0.76008(13) 0.3560(2) 0.45984(12)
C14A C 0.72703(14) 0.3713(2) 0.49655(13)
C15A C 0.74656(16) 0.3829(3) 0.54312(13)
C16A C 0.80001(16) 0.3793(3) 0.55471(14)
H4A H 0.81360 0.38750 0.58670
C17A C 0.83307(15) 0.3636(3) 0.51877(15)
C18A C 0.81402(14) 0.3521(3) 0.47208(13)
C19A C 0.70816(15) 0.3042(3) 0.28862(12)
C20A C 0.75357(15) 0.2511(3) 0.29525(13)
C21A C 0.75095(19) 0.1602(3) 0.29399(14)
C22A C 0.7044(2) 0.1157(3) 0.28458(17)
H5A H 0.70330 0.05210 0.28270
C23A C 0.6593(2) 0.1661(4) 0.27800(18)
C24A C 0.66083(16) 0.2580(3) 0.28033(14)
C25A C 0.56775(13) 0.6469(3) 0.28911(13)
C26A C 0.57588(15) 0.5898(3) 0.25064(13)
C27A C 0.58265(17) 0.6226(4) 0.20636(15)
C28A C 0.58133(19) 0.7109(5) 0.19705(17)
H6A H 0.58610 0.73280 0.16580
C29A C 0.57290(19) 0.7688(4) 0.2338(2)
C30A C 0.56540(15) 0.7361(3) 0.27934(15)
C31A C 0.53043(13) 0.5588(3) 0.45048(12)
C32A C 0.50114(14) 0.4917(3) 0.42808(12)
C33A C 0.44655(15) 0.4952(3) 0.42267(13)
C34A C 0.41893(15) 0.5650(3) 0.44018(14)
H7A H 0.38130 0.56680 0.43670
C35A C 0.44704(15) 0.6323(3) 0.46290(15)
C36A C 0.50177(14) 0.6297(3) 0.46845(13)
F1A F 0.66525(9) 0.81166(16) 0.33430(9)
F2A F 0.72500(12) 0.95672(17) 0.34646(10)
F3A F 0.87835(9) 0.78135(19) 0.33286(9)
F4A F 0.81988(8) 0.63470(17) 0.32620(8)
F5A F 0.71632(8) 0.77670(14) 0.44262(7)
F6A F 0.79634(10) 0.89065(16) 0.45187(8)
F7A F 0.91742(9) 0.6514(2) 0.45723(11)
F8A F 0.83770(8) 0.53548(16) 0.44536(9)
F9A F 0.67435(8) 0.37463(17) 0.48739(8)
F10A F 0.7125(1) 0.3968(2) 0.57749(8)
F11A F 0.88598(9) 0.3598(2) 0.52865(9)
F12A F 0.84812(8) 0.33911(19) 0.43828(8)
F13A F 0.80063(9) 0.29135(18) 0.30240(9)
F14A F 0.79603(11) 0.11207(19) 0.30177(9)
F15A F 0.61188(13) 0.1256(2) 0.26818(14)
F16A F 0.61502(9) 0.30382(19) 0.27282(9)
F17A F 0.57768(10) 0.50051(18) 0.25722(9)
F18A F 0.59174(12) 0.5635(3) 0.17104(9)
F19A F 0.57124(15) 0.8583(2) 0.22731(13)
F20A F 0.55641(10) 0.79456(18) 0.31448(10)
F21A F 0.52591(9) 0.41969(16) 0.41002(8)
F22A F 0.42053(10) 0.42752(19) 0.39949(9)
F23A F 0.42223(9) 0.70246(19) 0.48203(11)
F24A F 0.52686(9) 0.69698(17) 0.49145(9)
Na1A Na 0.57846(7) 0.40730(12) 0.32916(6)
O4A O 0.60682(12) 0.2916(2) 0.38058(12)
H8A H 0.58260 0.27230 0.39770
H9A H 0.63450 0.30480 0.39780
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Ru1 Ru2 3.160 1_555 1_555
Ru2 S1 2.498 1_555 1_555
S1 Ru1 2.497 1_555 1_555
S2 Ru1 2.476 1_555 1_555
S3 Ru1 2.377 1_555 1_555
S4 Ru1 2.373 1_555 1_555
S5 Ru2 2.385 1_555 1_555
S6 Ru2 2.367 1_555 1_555
O1 N1 1.135 1_555 1_555
O2 N2 1.152 1_555 1_555
O3 Ru1 2.062 1_555 1_555
H1 O3 1.001 1_555 1_555
N1 Ru1 1.737 1_555 1_555
N2 Ru2 1.724 1_555 1_555
C1 S1 1.770 1_555 1_555
C2 C1 1.384 1_555 1_555
C3 C2 1.385 1_555 1_555
C4 C3 1.352 1_555 1_555
H2 C4 0.950 1_555 1_555
C5 C4 1.356 1_555 1_555
C6 C1 1.392 1_555 1_555
C7 S2 1.776 1_555 1_555
C8 C7 1.380 1_555 1_555
C9 C8 1.382 1_555 1_555
C10 C9 1.371 1_555 1_555
H3 C10 0.950 1_555 1_555
C11 C10 1.346 1_555 1_555
C12 C7 1.392 1_555 1_555
C13 S3 1.767 1_555 1_555
C14 C13 1.381 1_555 1_555
C15 C14 1.382 1_555 1_555
C16 C15 1.370 1_555 1_555
H4 C16 0.951 1_555 1_555
C17 C16 1.366 1_555 1_555
C18 C13 1.386 1_555 1_555
C19 S4 1.748 1_555 1_555
C20 C19 1.396 1_555 1_555
C21 C20 1.356 1_555 1_555
C22 C21 1.362 1_555 1_555
H5 C22 0.949 1_555 1_555
C23 C22 1.367 1_555 1_555
C24 C19 1.387 1_555 1_555
C25 S5 1.763 1_555 1_555
C26 C25 1.399 1_555 1_555
C27 C26 1.356 1_555 1_555
C28 C27 1.341 1_555 1_555
H6 C28 0.950 1_555 1_555
C29 C28 1.371 1_555 1_555
C30 C25 1.357 1_555 1_555
C31 S6 1.755 1_555 1_555
C32 C31 1.374 1_555 1_555
C33 C32 1.378 1_555 1_555
C34 C33 1.359 1_555 1_555
H7 C34 0.949 1_555 1_555
C35 C34 1.365 1_555 1_555
C36 C31 1.391 1_555 1_555
F1 C2 1.346 1_555 1_555
F2 C3 1.350 1_555 1_555
F3 C5 1.351 1_555 1_555
F4 C6 1.348 1_555 1_555
F5 C8 1.337 1_555 1_555
F6 C9 1.340 1_555 1_555
F7 C11 1.352 1_555 1_555
F8 C12 1.340 1_555 1_555
F9 C14 1.340 1_555 1_555
F10 C15 1.344 1_555 1_555
F11 C17 1.349 1_555 1_555
F12 C18 1.331 1_555 1_555
F13 C20 1.335 1_555 1_555
F14 C21 1.352 1_555 1_555
F15 C23 1.354 1_555 1_555
F16 C24 1.349 1_555 1_555
F17 C26 1.343 1_555 1_555
F18 C27 1.356 1_555 1_555
F19 C29 1.346 1_555 1_555
F20 C30 1.345 1_555 1_555
F21 C32 1.354 1_555 1_555
F22 C33 1.350 1_555 1_555
F23 C35 1.346 1_555 1_555
F24 C36 1.333 1_555 1_555
Na1 O3 2.405 1_555 1_555
O4 Na1 2.335 1_555 1_555
H8 O4 0.849 1_555 1_555
H9 O4 0.850 1_555 1_555
O5 Na1 2.293 1_555 1_555
H10 O5 0.849 1_555 1_555
H11 O5 0.850 1_555 1_555
C37 Cl1 1.586 1_555 1_555
Cl2 C37 1.651 1_555 1_555
C38 Cl3 1.863 1_555 1_555
Cl4 C38 1.584 1_555 1_555
O5A H10A 0.849 1_555 1_555
H11A O5A 0.850 1_555 1_555
Ru1A Ru2A 3.160 1_555 1_555
Ru2A S1A 2.498 1_555 1_555
S1A Ru1A 2.497 1_555 1_555
S2A Ru1A 2.476 1_555 1_555
S3A Ru1A 2.377 1_555 1_555
S4A Ru1A 2.373 1_555 1_555
S5A Ru2A 2.385 1_555 1_555
S6A Ru2A 2.367 1_555 1_555
O1A N1A 1.135 1_555 1_555
O2A N2A 1.152 1_555 1_555
O3A Ru1A 2.062 1_555 1_555
H1A O3A 1.001 1_555 1_555
N1A Ru1A 1.737 1_555 1_555
N2A Ru2A 1.724 1_555 1_555
C1A S1A 1.770 1_555 1_555
C2A C1A 1.384 1_555 1_555
C3A C2A 1.385 1_555 1_555
C4A C3A 1.352 1_555 1_555
H2A C4A 0.950 1_555 1_555
C5A C4A 1.356 1_555 1_555
C6A C1A 1.392 1_555 1_555
C7A S2A 1.776 1_555 1_555
C8A C7A 1.380 1_555 1_555
C9A C8A 1.382 1_555 1_555
C10A C9A 1.371 1_555 1_555
H3A C10A 0.950 1_555 1_555
C11A C10A 1.346 1_555 1_555
C12A C7A 1.392 1_555 1_555
C13A S3A 1.767 1_555 1_555
C14A C13A 1.381 1_555 1_555
C15A C14A 1.382 1_555 1_555
C16A C15A 1.370 1_555 1_555
H4A C16A 0.951 1_555 1_555
C17A C16A 1.366 1_555 1_555
C18A C13A 1.386 1_555 1_555
C19A S4A 1.748 1_555 1_555
C20A C19A 1.396 1_555 1_555
C21A C20A 1.356 1_555 1_555
C22A C21A 1.362 1_555 1_555
H5A C22A 0.949 1_555 1_555
C23A C22A 1.367 1_555 1_555
C24A C19A 1.387 1_555 1_555
C25A S5A 1.763 1_555 1_555
C26A C25A 1.399 1_555 1_555
C27A C26A 1.356 1_555 1_555
C28A C27A 1.341 1_555 1_555
H6A C28A 0.950 1_555 1_555
C29A C28A 1.371 1_555 1_555
C30A C25A 1.357 1_555 1_555
C31A S6A 1.755 1_555 1_555
C32A C31A 1.374 1_555 1_555
C33A C32A 1.378 1_555 1_555
C34A C33A 1.359 1_555 1_555
H7A C34A 0.949 1_555 1_555
C35A C34A 1.365 1_555 1_555
C36A C31A 1.391 1_555 1_555
F1A C2A 1.346 1_555 1_555
F2A C3A 1.350 1_555 1_555
F3A C5A 1.351 1_555 1_555
F4A C6A 1.348 1_555 1_555
F5A C8A 1.337 1_555 1_555
F6A C9A 1.340 1_555 1_555
F7A C11A 1.352 1_555 1_555
F8A C12A 1.340 1_555 1_555
F9A C14A 1.340 1_555 1_555
F10A C15A 1.344 1_555 1_555
F11A C17A 1.349 1_555 1_555
F12A C18A 1.331 1_555 1_555
F13A C20A 1.335 1_555 1_555
F14A C21A 1.352 1_555 1_555
F15A C23A 1.354 1_555 1_555
F16A C24A 1.349 1_555 1_555
F17A C26A 1.343 1_555 1_555
F18A C27A 1.356 1_555 1_555
F19A C29A 1.346 1_555 1_555
F20A C30A 1.345 1_555 1_555
F21A C32A 1.354 1_555 1_555
F22A C33A 1.350 1_555 1_555
F23A C35A 1.346 1_555 1_555
F24A C36A 1.333 1_555 1_555
Na1A O5A 2.293 1_555 1_555
O4A Na1A 2.335 1_555 1_555
H8A O4A 0.849 1_555 1_555
H9A O4A 0.850 1_555 1_555
Ru2 S2 2.494 1_555 1_555
Ru2 O3 2.057 1_555 1_555
C5 C6 1.382 1_555 1_555
C11 C12 1.369 1_555 1_555
C17 C18 1.381 1_555 1_555
C23 C24 1.371 1_555 1_555
C29 C30 1.392 1_555 1_555
C35 C36 1.382 1_555 1_555
F16 Na1 2.428 1_555 1_555
F17 Na1 2.451 1_555 1_555
Ru2A S2A 2.494 1_555 1_555
Ru2A O3A 2.057 1_555 1_555
O3A Na1A 2.405 1_555 1_555
C5A C6A 1.382 1_555 1_555
C11A C12A 1.369 1_555 1_555
C17A C18A 1.381 1_555 1_555
C23A C24A 1.371 1_555 1_555
C29A C30A 1.392 1_555 1_555
C35A C36A 1.382 1_555 1_555
F16A Na1A 2.428 1_555 1_555
F17A Na1A 2.451 1_555 1_555
#END

data_CSD_CIF_IQIRUV
_audit_creation_date 2004-04-29
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD IQIRUV
_database_code_depnum_ccdc_archive 'CCDC 217524'
_chemical_formula_sum 'C44 H32 Fe2 N4 O15'
_chemical_formula_moiety
;
C42 H26 Fe2 N4 O14,C2 H6 O1
;
_journal_coden_Cambridge 1295
_journal_volume 7
_journal_year 2004
_journal_page_first 131
_journal_name_full 'Inorg.Chem.Commun. '
loop_
_publ_author_name
"Na Hao"
"Enhong Shen"
"Yangguang Li"
"Enbo Wang"
"Changwen Hu"
"Lin Xu"
_chemical_name_systematic
;
tris(μ₂-benzene-1,3,4-tricarboxylato)-bis(aqua-(1,10-phenanthroline)-iron(i
ii)) ethanol clathrate
;
_cell_volume    996.474
_exptl_crystal_colour 'yellow'
_exptl_crystal_density_diffrn 1.612
_exptl_crystal_description 'block'
_diffrn_ambient_temperature 293
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.0401
_refine_ls_wR_factor_gt 0.0401
_symmetry_cell_setting triclinic
_symmetry_space_group_name_H-M 'P -1'
_symmetry_Int_Tables_number 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,-z
_cell_length_a 7.5495(15)
_cell_length_b 11.364(2)
_cell_length_c 12.105(2)
_cell_angle_alpha 82.86(3)
_cell_angle_beta 82.85(3)
_cell_angle_gamma 76.35(3)
_cell_formula_units_Z 1
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
Fe 1.34
N 0.68
O 0.68
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Fe1 Fe -0.13591(5) 0.33240(3) 0.19485(3)
O1 O 0.1002(3) 0.38456(16) 0.19655(14)
H1 H 0.08440 0.45800 0.17860
O2 O -0.3760(2) 0.29512(17) 0.19184(14)
O3 O -0.1399(3) 0.38610(15) 0.03433(13)
N1 N -0.2627(3) 0.51806(18) 0.22620(15)
N2 N -0.1658(3) 0.32889(19) 0.37423(15)
O4 O -0.1352(3) 0.39396(16) -0.14702(14)
C1 C -0.1524(3) 0.3404(2) -0.05377(19)
C2 C -0.2790(3) 0.5404(2) 0.33539(19)
C3 C -0.4341(3) 0.2431(2) 0.1214(2)
C4 C -0.1837(3) 0.2144(2) -0.04542(18)
C5 C -0.3136(4) 0.6115(2) 0.1508(2)
H2 H -0.30410 0.59720 0.07600
C6 C -0.2244(3) 0.4376(2) 0.41427(19)
C7 C -0.1228(5) 0.2413(3) 0.5605(2)
H3 H -0.08700 0.17150 0.60870
C8 C -0.3804(4) 0.7298(3) 0.1791(3)
H4 H -0.41520 0.79290 0.12390
C9 C -0.2369(4) 0.4544(3) 0.5279(2)
C10 C -0.3947(4) 0.7532(3) 0.2884(3)
H5 H -0.43850 0.83220 0.30800
C11 C -0.3424(4) 0.6565(3) 0.3707(2)
C12 C -0.1159(4) 0.2332(3) 0.4462(2)
H6 H -0.07440 0.15720 0.41950
C13 C -0.3544(5) 0.6698(3) 0.4879(3)
H7 H -0.39840 0.74650 0.51270
C14 C -0.1811(5) 0.3497(3) 0.6011(2)
H8 H -0.18450 0.35570 0.67730
C15 C -0.0886(3) 0.1407(2) -0.12685(18)
H9 H -0.01260 0.17190 -0.18370
C16 C -0.3048(3) 0.1700(2) 0.03614(19)
C17 C -0.3035(5) 0.5744(3) 0.5617(3)
H10 H -0.31150 0.58600 0.63710
C18 C -0.3242(3) 0.0513(2) 0.0359(2)
H11 H -0.40550 0.02100 0.08970
C19 C -0.2244(3) -0.0218(2) -0.04336(19)
H12 H -0.23780 -0.10130 -0.04190
O5 O -0.5964(2) 0.2457(2) 0.11928(19)
C20 C -0.1051(3) 0.0219(2) -0.12472(18)
C21 C 0.0102(4) -0.0582(2) -0.20901(19)
O6 O 0.1104(3) -0.01876(17) -0.28264(16)
O7 O 0.0072(2) 0.16973(14) 0.19391(14)
C22 C -0.5113(12) 0.0613(9) 0.3512(8)
H13 H -0.52070 0.14730 0.32870
H14 H -0.42490 0.02020 0.29430
O8 O -0.6457(16) 0.0475(9) 0.3301(8)
C23 C -0.4014(10) 0.0401(8) 0.4481(7)
H15 H -0.29200 0.07000 0.42700
H16 H -0.36910 -0.04550 0.47120
H17 H -0.47200 0.08210 0.50880
H18 H 0.194(4) 0.334(2) 0.177(2)
C21A C -0.0102(4) 0.0582(2) 0.20901(19)
C20A C 0.1051(3) -0.0219(2) 0.12472(18)
C15A C 0.0886(3) -0.1407(2) 0.12685(18)
C4A C 0.1837(3) -0.2144(2) 0.04542(18)
C1A C 0.1524(3) -0.3404(2) 0.05377(19)
O3A O 0.1399(3) -0.38610(15) -0.03433(13)
Fe1A Fe 0.13591(5) -0.33240(3) -0.19485(3)
O1A O -0.1002(3) -0.38456(16) -0.19655(14)
H1A H -0.08440 -0.45800 -0.17860
H18A H -0.194(4) -0.334(2) -0.177(2)
O2A O 0.3760(2) -0.29512(17) -0.19184(14)
C3A C 0.4341(3) -0.2431(2) -0.1214(2)
C16A C 0.3048(3) -0.1700(2) -0.03614(19)
C18A C 0.3242(3) -0.0513(2) -0.0359(2)
H11A H 0.40550 -0.02100 -0.08970
C19A C 0.2244(3) 0.0218(2) 0.04336(19)
H12A H 0.23780 0.10130 0.04190
O5A O 0.5964(2) -0.2457(2) -0.11928(19)
N1A N 0.2627(3) -0.51806(18) -0.22620(15)
C2A C 0.2790(3) -0.5404(2) -0.33539(19)
C6A C 0.2244(3) -0.4376(2) -0.41427(19)
N2A N 0.1658(3) -0.32889(19) -0.37423(15)
O7A O -0.0072(2) -0.16973(14) -0.19391(14)
C12A C 0.1159(4) -0.2332(3) -0.4462(2)
C7A C 0.1228(5) -0.2413(3) -0.5605(2)
H3A H 0.08700 -0.17150 -0.60870
C14A C 0.1811(5) -0.3497(3) -0.6011(2)
C9A C 0.2369(4) -0.4544(3) -0.5279(2)
C17A C 0.3035(5) -0.5744(3) -0.5617(3)
C13A C 0.3544(5) -0.6698(3) -0.4879(3)
C11A C 0.3424(4) -0.6565(3) -0.3707(2)
C10A C 0.3947(4) -0.7532(3) -0.2884(3)
C8A C 0.3804(4) -0.7298(3) -0.1791(3)
C5A C 0.3136(4) -0.6115(2) -0.1508(2)
H2A H 0.30410 -0.59720 -0.07600
H4A H 0.41520 -0.79290 -0.12390
H5A H 0.43850 -0.83220 -0.30800
H7A H 0.39840 -0.74650 -0.51270
H10A H 0.31150 -0.58600 -0.63710
H8A H 0.18450 -0.35570 -0.67730
H6A H 0.07440 -0.15720 -0.41950
O4A O 0.1352(3) -0.39396(16) 0.14702(14)
H9A H 0.01260 -0.17190 0.18370
O6A O -0.1104(3) 0.01876(17) 0.28264(16)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Fe1 O1 2.010 1_555 1_555
O1 H1 0.820 1_555 1_555
O2 Fe1 1.962 1_555 1_555
O3 Fe1 1.965 1_555 1_555
N1 Fe1 2.160 1_555 1_555
N2 Fe1 2.151 1_555 1_555
O4 C1 1.221 1_555 1_555
C1 O3 1.266 1_555 1_555
C2 N1 1.362 1_555 1_555
C3 O2 1.269 1_555 1_555
C4 C1 1.495 1_555 1_555
C5 N1 1.327 1_555 1_555
H2 C5 0.931 1_555 1_555
C6 N2 1.340 1_555 1_555
C7 H3 0.930 1_555 1_555
C8 C5 1.389 1_555 1_555
H4 C8 0.930 1_555 1_555
C9 C6 1.401 1_555 1_555
C10 C8 1.368 1_555 1_555
H5 C10 0.930 1_555 1_555
C11 C2 1.394 1_555 1_555
C12 N2 1.318 1_555 1_555
H6 C12 0.930 1_555 1_555
C13 C11 1.435 1_555 1_555
H7 C13 0.929 1_555 1_555
C14 C7 1.339 1_555 1_555
H8 C14 0.930 1_555 1_555
C15 C4 1.391 1_555 1_555
H9 C15 0.930 1_555 1_555
C16 C3 1.513 1_555 1_555
C17 C9 1.430 1_555 1_555
H10 C17 0.931 1_555 1_555
C18 C16 1.391 1_555 1_555
H11 C18 0.929 1_555 1_555
C19 C18 1.379 1_555 1_555
H12 C19 0.930 1_555 1_555
O5 C3 1.222 1_555 1_555
C20 C15 1.382 1_555 1_555
C21 C20 1.504 1_555 1_555
O6 C21 1.208 1_555 1_555
O7 Fe1 1.909 1_555 1_555
C22 H13 0.970 1_555 1_555
H14 C22 0.971 1_555 1_555
O8 C22 1.126 1_555 1_555
C23 C22 1.483 1_555 1_555
H15 C23 0.960 1_555 1_555
H16 C23 0.960 1_555 1_555
H17 C23 0.960 1_555 1_555
H18 O1 0.829 1_555 1_555
C21A O7 1.293 1_555 1_555
C20A C21A 1.504 1_555 1_555
C15A C20A 1.382 1_555 1_555
C4A C15A 1.391 1_555 1_555
C1A C4A 1.495 1_555 1_555
O3A C1A 1.266 1_555 1_555
Fe1A O3A 1.965 1_555 1_555
O1A Fe1A 2.010 1_555 1_555
H1A O1A 0.820 1_555 1_555
H18A O1A 0.829 1_555 1_555
O2A Fe1A 1.962 1_555 1_555
C3A O2A 1.269 1_555 1_555
C16A C4A 1.391 1_555 1_555
C18A C16A 1.391 1_555 1_555
H11A C18A 0.929 1_555 1_555
C19A C20A 1.377 1_555 1_555
H12A C19A 0.930 1_555 1_555
O5A C3A 1.222 1_555 1_555
N1A Fe1A 2.160 1_555 1_555
C2A N1A 1.362 1_555 1_555
C6A C2A 1.428 1_555 1_555
N2A Fe1A 2.151 1_555 1_555
O7A C21 1.293 1_555 1_555
C12A N2A 1.318 1_555 1_555
C7A C12A 1.392 1_555 1_555
H3A C7A 0.930 1_555 1_555
C14A C7A 1.339 1_555 1_555
C9A C6A 1.401 1_555 1_555
C17A C9A 1.430 1_555 1_555
C13A C17A 1.330 1_555 1_555
C11A C2A 1.394 1_555 1_555
C10A C11A 1.406 1_555 1_555
C8A C10A 1.368 1_555 1_555
C5A N1A 1.327 1_555 1_555
H2A C5A 0.931 1_555 1_555
H4A C8A 0.930 1_555 1_555
H5A C10A 0.930 1_555 1_555
H7A C13A 0.929 1_555 1_555
H10A C17A 0.931 1_555 1_555
H8A C14A 0.930 1_555 1_555
H6A C12A 0.930 1_555 1_555
O4A C1A 1.221 1_555 1_555
H9A C15A 0.930 1_555 1_555
O6A C21A 1.208 1_555 1_555
C2 C6 1.428 1_555 1_555
C4 C16 1.391 1_555 1_555
C7 C12 1.392 1_555 1_555
C9 C14 1.404 1_555 1_555
C10 C11 1.406 1_555 1_555
C13 C17 1.330 1_555 1_555
C19 C20 1.377 1_555 1_555
Fe1A O7A 1.909 1_555 1_555
C3A C16A 1.513 1_555 1_555
C18A C19A 1.379 1_555 1_555
C6A N2A 1.340 1_555 1_555
C14A C9A 1.404 1_555 1_555
C13A C11A 1.435 1_555 1_555
C8A C5A 1.389 1_555 1_555
#END

data_CSD_CIF_IVASIH
_audit_creation_date 2004-08-03
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD IVASIH
_database_code_depnum_ccdc_archive 'CCDC 234983'
_chemical_formula_sum 'C6 H8 Cl1 N3'
_chemical_formula_moiety
;
C6 H8 N3 1+,Cl1 1-
;
_journal_coden_Cambridge 9
_journal_volume 43
_journal_year 2004
_journal_page_first 2197
_journal_name_full 'Inorg.Chem. '
loop_
_publ_author_name
"Dongbin Zhao"
"Zhaofu Fei"
"R.Scopelliti"
"P.J.Dyson"
_chemical_name_systematic
;
3-Cyanomethyl-1-methylimidazolium chloride
;
_cell_volume    744.458
_exptl_crystal_colour 'colorless'
_exptl_crystal_density_diffrn 1.406
_exptl_crystal_description 'prismatic'
_exptl_crystal_preparation 'diethyl ether/acetonitrile'
_diffrn_ambient_temperature 140
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.0273
_refine_ls_wR_factor_gt 0.0273
_symmetry_cell_setting orthorhombic
_symmetry_space_group_name_H-M 'P n m a'
_symmetry_Int_Tables_number 62
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2-x,-y,1/2+z
3 -x,1/2+y,-z
4 1/2+x,1/2-y,1/2-z
5 -x,-y,-z
6 -1/2+x,y,-1/2-z
7 x,-1/2-y,z
8 -1/2-x,-1/2+y,-1/2+z
_cell_length_a 15.0177(17)
_cell_length_b 6.2979(7)
_cell_length_c 7.8712(5)
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
Cl 0.99
N 0.68
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Cl1 Cl -0.07055(3) 0.25000 0.33209(7)
N1 N -0.14701(12) 0.25000 -0.1524(2)
N2 N -0.28531(11) 0.25000 -0.0748(2)
N3 N -0.33505(13) 0.25000 0.3526(3)
C1 C -0.19786(14) 0.25000 -0.2991(3)
H1 H -0.17630 0.25000 -0.41250
C2 C -0.28472(14) 0.25000 -0.2498(3)
H2 H -0.33530 0.25000 -0.32220
C3 C -0.20076(13) 0.25000 -0.0173(3)
H3 H -0.18270 0.25000 0.09840
C4 C -0.04867(14) 0.25000 -0.1445(3)
C5 C -0.36838(12) 0.25000 0.0258(3)
H4 H -0.40400 0.37720 -0.00340
H5 H -0.40400 0.12280 -0.00340
C6 C -0.34960(14) 0.25000 0.2093(3)
H6? H -0.02950 0.23430 -0.02610
H7? H -0.02590 0.38420 -0.19020
H8? H -0.02540 0.13150 -0.21190
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
N1 C1 1.384 1_555 1_555
N2 C2 1.377 1_555 1_555
N3 C6 1.149 1_555 1_555
C1 H1 0.950 1_555 1_555
C2 C1 1.361 1_555 1_555
H2 C2 0.950 1_555 1_555
C3 N1 1.335 1_555 1_555
H3 C3 0.950 1_555 1_555
C4 N1 1.478 1_555 1_555
C5 N2 1.478 1_555 1_555
H4 C5 0.990 1_555 1_555
H5 C5 0.990 1_555 1_555
C6 C5 1.472 1_555 1_555
N2 C3 1.348 1_555 1_555
#END

data_CSD_CIF_IVEZAK
_audit_creation_date 2004-08-04
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD IVEZAK
_chemical_formula_sum 'C19 H20 O1'
_chemical_formula_moiety
;
C19 H20 O1
;
_journal_coden_Cambridge 579
_journal_volume 23
_journal_year 2004
_journal_page_first 792
_journal_name_full 'Organometallics '
loop_
_publ_author_name
"Ming-Chang P.Yeh"
"Wen-Cheng Tsao"
"Jin-Shen Ho"
"Chih-Chuan Tai"
"Dai-Yu Chiou"
"Ling-Hsien Tu"
_chemical_name_systematic
;
(1S*,8R*,12R*)-2-Oxo-3-p-tolyltricyclo(6.3.1.0^4,12^)dodeca-3,10-diene
;
_chemical_melting_point 376.15
_cell_volume   1490.845
_exptl_crystal_colour 'colorless'
_exptl_crystal_density_diffrn 1.178
_exptl_special_details
;
Melting point range 376.15-378.15K

;
_exptl_crystal_preparation 'dichloromethane/hexane'
_diffrn_ambient_temperature ?
_diffrn_special_details
;
The study was carried out at room temperature,in the range 283-303K

;
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.0482
_refine_ls_wR_factor_gt 0.0482
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 21/c'
_symmetry_Int_Tables_number 14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,1/2+y,1/2-z
3 -x,-y,-z
4 x,-1/2-y,-1/2+z
_cell_length_a 6.578(4)
_cell_length_b 9.963(5)
_cell_length_c 22.909(12)
_cell_angle_alpha 90
_cell_angle_beta 96.791(9)
_cell_angle_gamma 90
_cell_formula_units_Z 4
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
O 0.68
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
O1 O 0.6408(2) 0.0043(1) 0.2428(1)
C1 C 0.3696(2) 0.0437(1) 0.1643(1)
C2 C 0.4715(2) -0.0212(1) 0.2181(1)
C3 C 0.3287(2) -0.1313(2) 0.2366(1)
C4 C 0.4308(3) -0.2642(2) 0.2290(1)
C5 C 0.3769(3) -0.3455(2) 0.1847(1)
C6 C 0.2001(3) -0.3191(2) 0.1398(1)
C7 C 0.0345(2) -0.2350(2) 0.1641(1)
C8 C -0.1389(3) -0.1936(2) 0.1171(1)
C9 C -0.0746(2) -0.0898(2) 0.0739(1)
C10 C 0.0127(2) 0.0353(2) 0.1062(1)
C11 C 0.1776(2) -0.0032(1) 0.1535(1)
C12 C 0.1281(2) -0.1098(1) 0.1964(1)
C13 C 0.4708(2) 0.1448(1) 0.1299(1)
C14 C 0.4670(2) 0.1311(1) 0.0693(1)
C15 C 0.5626(3) 0.2235(2) 0.0369(1)
C16 C 0.6687(2) 0.3320(2) 0.0635(1)
C17 C 0.6728(2) 0.3454(2) 0.1240(1)
C18 C 0.5760(2) 0.2546(1) 0.1567(1)
C19 C 0.7804(4) 0.4279(2) 0.0277(1)
H1 H 0.31070 -0.11790 0.28100
H2 H 0.55670 -0.28440 0.25780
H3 H 0.45750 -0.42450 0.18110
H4 H 0.24420 -0.27720 0.10550
H5 H 0.13850 -0.40520 0.12290
H6 H -0.01880 -0.29480 0.19290
H7 H -0.19670 -0.27380 0.09620
H8 H -0.25510 -0.15560 0.13810
H9 H 0.02480 -0.13290 0.05040
H10 H -0.19270 -0.06260 0.04470
H11 H -0.09310 0.08290 0.12590
H12 H 0.05730 0.10950 0.08000
H13 H 0.02310 -0.07010 0.21920
H14 H 0.40100 0.05410 0.04800
H15 H 0.55610 0.20980 -0.00660
H16 H 0.74160 0.42200 0.14310
H17 H 0.58480 0.26470 0.19890
H18 H 0.74590 0.51840 0.03660
H19 H 0.72450 0.43310 -0.01180
H20 H 0.89400 0.45720 0.04750
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
O1 C2 1.215 1_555 1_555
C1 C2 1.480 1_555 1_555
C2 C3 1.536 1_555 1_555
C3 C4 1.504 1_555 1_555
C4 C5 1.314 1_555 1_555
C5 C6 1.482 1_555 1_555
C6 C7 1.530 1_555 1_555
C7 C8 1.530 1_555 1_555
C8 C9 1.525 1_555 1_555
C9 C10 1.527 1_555 1_555
C10 C11 1.490 1_555 1_555
C11 C1 1.342 1_555 1_555
C12 C3 1.532 1_555 1_555
C13 C1 1.484 1_555 1_555
C14 C13 1.392 1_555 1_555
C15 C14 1.380 1_555 1_555
C16 C15 1.388 1_555 1_555
C17 C16 1.389 1_555 1_555
C18 C13 1.397 1_555 1_555
C19 C16 1.506 1_555 1_555
H1 C3 1.046 1_555 1_555
H2 C4 1.016 1_555 1_555
H3 C5 0.958 1_555 1_555
H4 C6 0.964 1_555 1_555
H5 C6 1.006 1_555 1_555
H6 C7 0.984 1_555 1_555
H7 C8 0.984 1_555 1_555
H8 C8 1.023 1_555 1_555
H9 C9 0.992 1_555 1_555
H10 C9 1.001 1_555 1_555
H11 C10 0.994 1_555 1_555
H12 C10 1.017 1_555 1_555
H13 C12 0.996 1_555 1_555
H14 C14 0.982 1_555 1_555
H15 C15 1.002 1_555 1_555
H16 C17 0.965 1_555 1_555
H17 C18 0.967 1_555 1_555
H18 C19 0.958 1_555 1_555
H19 C19 0.937 1_555 1_555
H20 C19 0.877 1_555 1_555
C7 C12 1.541 1_555 1_555
C11 C12 1.508 1_555 1_555
C17 C18 1.378 1_555 1_555
#END

data_CSD_CIF_IVEZEO
_audit_creation_date 2004-08-04
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD IVEZEO
_chemical_formula_sum 'C21 H16 O1'
_chemical_formula_moiety
;
C21 H16 O1
;
_journal_coden_Cambridge 579
_journal_volume 23
_journal_year 2004
_journal_page_first 792
_journal_name_full 'Organometallics '
loop_
_publ_author_name
"Ming-Chang P.Yeh"
"Wen-Cheng Tsao"
"Jin-Shen Ho"
"Chih-Chuan Tai"
"Dai-Yu Chiou"
"Ling-Hsien Tu"
_chemical_name_systematic
;
1-Phenyl-2a,5,5a,9c-tetrahydro-cyclopenta(jk)fluoren-2-one
;
_chemical_melting_point 412.15
_cell_volume   1444.585
_exptl_crystal_colour 'white'
_exptl_crystal_density_diffrn 1.308
_exptl_special_details
;
Melting point range 412.15-413.15K

;
_exptl_crystal_preparation 'dichloromethane/hexanes'
_diffrn_ambient_temperature ?
_diffrn_special_details
;
The study was carried out at room temperature,in the range 283-303K

;
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.037
_refine_ls_wR_factor_gt 0.037
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 21/c'
_symmetry_Int_Tables_number 14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,1/2+y,1/2-z
3 -x,-y,-z
4 x,-1/2-y,-1/2+z
_cell_length_a 9.2890(23)
_cell_length_b 14.790(5)
_cell_length_c 10.962(6)
_cell_angle_alpha 90
_cell_angle_beta 106.42(3)
_cell_angle_gamma 90
_cell_formula_units_Z 4
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
O 0.68
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
O1 O 0.24311(19) 0.29021(12) 0.58628(16)
C1 C 0.25134(26) 0.35324(15) 0.51734(21)
C2 C 0.12725(26) 0.42504(16) 0.47183(22)
C3 C -0.00897(27) 0.38249(18) 0.38194(27)
C4 C -0.06264(27) 0.40512(18) 0.26133(28)
C5 C 0.00178(28) 0.47344(19) 0.19213(25)
C6 C 0.12134(27) 0.53646(16) 0.27683(23)
C7 C 0.20090(25) 0.49564(15) 0.40863(21)
C8 C 0.33637(23) 0.44860(15) 0.38856(20)
C9 C 0.37750(25) 0.49778(15) 0.28765(20)
C10 C 0.50939(27) 0.49929(16) 0.25139(22)
C11 C 0.51592(30) 0.55318(19) 0.15030(25)
C12 C 0.39246(35) 0.60409(18) 0.08461(25)
C13 C 0.26129(31) 0.60254(17) 0.11987(23)
C14 C 0.25291(27) 0.54975(15) 0.22257(21)
C15 C 0.37186(24) 0.37153(14) 0.45589(20)
C16 C 0.50081(23) 0.30945(14) 0.47117(20)
C17 C 0.57014(26) 0.27541(16) 0.59168(22)
C18 C 0.69267(28) 0.21861(18) 0.61010(24)
C19 C 0.74592(28) 0.19414(18) 0.51061(27)
C20 C 0.67711(28) 0.22620(18) 0.38948(25)
C21 C 0.55531(25) 0.28400(16) 0.37054(21)
H1 H 0.09898 0.45379 0.55417
H2 H -0.06218 0.33389 0.41648
H3 H -0.15477 0.37315 0.21111
H4 H 0.05295 0.43839 0.12766
H5 H -0.09029 0.51488 0.13432
H6 H 0.07007 0.60192 0.28814
H7 H 0.23973 0.55136 0.47627
H8 H 0.59781 0.46203 0.29817
H9 H 0.61119 0.55596 0.12403
H10 H 0.39843 0.64241 0.01051
H11 H 0.17200 0.63877 0.07142
H12 H 0.53119 0.29229 0.66482
H13 H 0.74349 0.19501 0.69733
H14 H 0.83465 0.15293 0.52548
H15 H 0.71476 0.20706 0.31560
H16 H 0.50516 0.30798 0.28319
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
O1 C1 1.216 1_555 1_555
C1 C2 1.543 1_555 1_555
C2 C3 1.504 1_555 1_555
C3 C4 1.318 1_555 1_555
C4 C5 1.487 1_555 1_555
C5 C6 1.543 1_555 1_555
C6 C7 1.547 1_555 1_555
C7 C2 1.519 1_555 1_555
C8 C7 1.507 1_555 1_555
C9 C8 1.462 1_555 1_555
C10 C9 1.391 1_555 1_555
C11 C10 1.380 1_555 1_555
C12 C11 1.391 1_555 1_555
C13 C12 1.379 1_555 1_555
C14 C6 1.516 1_555 1_555
C15 C1 1.485 1_555 1_555
C16 C15 1.481 1_555 1_555
C17 C16 1.390 1_555 1_555
C18 C17 1.383 1_555 1_555
C19 C18 1.368 1_555 1_555
C20 C19 1.384 1_555 1_555
C21 C16 1.389 1_555 1_555
H1 C2 1.095 1_555 1_555
H2 C3 1.005 1_555 1_555
H3 C4 0.996 1_555 1_555
H4 C5 1.088 1_555 1_555
H5 C5 1.096 1_555 1_555
H6 C6 1.101 1_555 1_555
H7 C7 1.099 1_555 1_555
H8 C10 1.002 1_555 1_555
H9 C11 1.006 1_555 1_555
H10 C12 1.005 1_555 1_555
H11 C13 1.004 1_555 1_555
H12 C17 1.000 1_555 1_555
H13 C18 1.002 1_555 1_555
H14 C19 1.001 1_555 1_555
H15 C20 1.009 1_555 1_555
H16 C21 1.004 1_555 1_555
C8 C15 1.347 1_555 1_555
C9 C14 1.404 1_555 1_555
C13 C14 1.390 1_555 1_555
C20 C21 1.386 1_555 1_555
#END

data_CSD_CIF_IWIKUU
_audit_creation_date 2004-08-24
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD IWIKUU
_database_code_depnum_ccdc_archive 'CCDC 229982'
_chemical_formula_sum 'C8 H16 Br1 N1'
_chemical_formula_moiety
;
C8 H16 N1 1+,Br1 1-
;
_journal_coden_Cambridge 644
_journal_volume 59
_journal_year 2004
_journal_page_first 259
_journal_name_full 'Z.Naturforsch.,B:Chem.Sci. '
loop_
_publ_author_name
"U.Monkowius"
"S.Nogai"
"H.Schmidbaur"
_chemical_name_systematic
;
5-Azoniaspiro(4.4)nonane bromide
;
_chemical_melting_point 546.15
_cell_volume    701.552
_exptl_crystal_colour 'colorless'
_exptl_crystal_density_diffrn 1.464
_exptl_crystal_description 'block'
_exptl_crystal_preparation 'acetonitrile/diethyl ether'
_diffrn_ambient_temperature 143
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.0395
_refine_ls_wR_factor_gt 0.0395
_symmetry_cell_setting hexagonal
_symmetry_space_group_name_H-M 'P 3 2 1'
_symmetry_Int_Tables_number 150
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -y,x-y,z
3 -x+y,-x,z
4 y,x,-z
5 -x,-x+y,-z
6 x-y,-y,-z
_cell_length_a 11.7729(1)
_cell_length_b 11.7729(1)
_cell_length_c 5.8447(1)
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_formula_units_Z 3
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
Br 1.21
N 0.68
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N1 N 0.6652(5) 0.6652(5) 0.50000
C1 C 0.7942(5) 0.6813(6) 0.4409(9)
H1 H 0.85130 0.76710 0.36680
H2 H 0.78510 0.61020 0.33870
C2 C 0.8470(13) 0.6734(5) 0.6746(9)
H3 H 0.88730 0.61720 0.66460
H4 H 0.91570 0.76220 0.72300
C3 C 0.7426(8) 0.6198(7) 0.8422(9)
H5 H 0.75210 0.68810 0.95180
H6 H 0.74210 0.54700 0.92810
C4 C 0.6151(7) 0.5693(6) 0.6973(10)
H7 H 0.58160 0.47810 0.64460
H8 H 0.54550 0.57450 0.78360
Br1 Br 0.33330 0.66670 0.71866(11)
Br2 Br 0.00000 0.00000 0.00000
C1C C 0.6813(5) 0.7942(6) 0.5591(9)
H1C H 0.76710 0.85130 0.63320
H2C H 0.61020 0.78510 0.66130
C2C C 0.6734(13) 0.8470(5) 0.3254(9)
H3C H 0.61720 0.88730 0.33540
H4C H 0.76220 0.91570 0.27700
C3C C 0.6198(8) 0.7426(7) 0.1578(9)
H5C H 0.68810 0.75210 0.04820
H6C H 0.54700 0.74210 0.07190
C4C C 0.5693(7) 0.6151(6) 0.3027(10)
H7C H 0.47810 0.58160 0.35540
H8C H 0.57450 0.54550 0.21640
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
N1 C1 1.474 1_555 1_555
C1 H1 0.990 1_555 1_555
H2 C1 0.990 1_555 1_555
C2 C1 1.523 1_555 1_555
H3 C2 0.990 1_555 1_555
H4 C2 0.991 1_555 1_555
C3 C2 1.447 1_555 1_555
H5 C3 0.990 1_555 1_555
H6 C3 0.991 1_555 1_555
C4 N1 1.512 1_555 1_555
H7 C4 0.990 1_555 1_555
H8 C4 0.990 1_555 1_555
C1C N1 1.474 1_555 1_555
H1C C1C 0.990 1_555 1_555
H2C C1C 0.990 1_555 1_555
C2C C1C 1.523 1_555 1_555
H3C C2C 0.990 1_555 1_555
H4C C2C 0.991 1_555 1_555
C3C C2C 1.447 1_555 1_555
H5C C3C 0.990 1_555 1_555
H6C C3C 0.991 1_555 1_555
C4C N1 1.512 1_555 1_555
H7C C4C 0.990 1_555 1_555
H8C C4C 0.990 1_555 1_555
C3 C4 1.559 1_555 1_555
C3C C4C 1.559 1_555 1_555
#END

data_CSD_CIF_IXAGAQ
_audit_creation_date 2011-10-11
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD IXAGAQ
_database_code_depnum_ccdc_archive 'CCDC 717703'
_chemical_formula_sum 'C116 H192 O22 Sn8'
_chemical_formula_moiety
;
C112 H180 O20 Sn8,2(C2 H6 O1)
;
_journal_coden_Cambridge 36
_journal_volume 696
_journal_year 2011
_journal_page_first 2549
_journal_name_full 'J.Organomet.Chem. '
loop_
_publ_author_name
"Dafeng Du"
"Zijiang Jiang"
"Chunling Liu"
"A.M.Sakho"
"Dongsheng Zhu"
"Lin Xu"
_chemical_name_systematic
;
tetrakis(μ~3~-Oxo)-bis(μ~2~-4,6-dibenzoylbenzene-1,3-dicarboxylato)-bis(μ~2
~-ethoxo)-bis(μ~2~-hydroxo)-hexadecakis(n-butyl)-octa-tin ethanol solvate
;
_cell_volume  13580.388
_exptl_crystal_colour 'colorless'
_exptl_crystal_density_diffrn 1.413
_exptl_crystal_description 'block'
_diffrn_ambient_temperature 293
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.0488
_refine_ls_wR_factor_gt 0.0488
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'C 2/c'
_symmetry_Int_Tables_number 15
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y,1/2-z
3 1/2+x,1/2+y,z
4 1/2-x,1/2+y,1/2-z
5 -x,-y,-z
6 x,-y,-1/2+z
7 -1/2-x,-1/2-y,-z
8 -1/2+x,-1/2-y,-1/2+z
_cell_length_a 29.5685(12)
_cell_length_b 21.4564(9)
_cell_length_c 24.6164(10)
_cell_angle_alpha 90
_cell_angle_beta 119.592(1)
_cell_angle_gamma 90
_cell_formula_units_Z 4
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
O 0.68
Sn 1.39
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Sn1 Sn 0.036121(14) 0.163929(17) 0.031152(17)
Sn2 Sn -0.014583(15) 0.334874(17) 0.007280(19)
Sn3 Sn 0.154592(14) 0.106241(17) 0.126087(18)
Sn4 Sn 0.109229(15) 0.285890(18) 0.104537(19)
O1 O 0.03423(13) 0.26268(16) 0.04102(18)
O2 O 0.11059(13) 0.18886(16) 0.09450(16)
O3 O 0.08202(13) 0.07917(17) 0.05834(17)
H1 H 0.07110 0.03920 0.04260
O4 O 0.06223(15) 0.37109(18) 0.0760(2)
O5 O 0.17083(14) 0.00288(17) 0.12882(18)
O6 O 0.09160(16) -0.03953(18) 0.0906(2)
O7 O 0.06774(14) -0.25991(17) 0.04331(17)
O8 O 0.13403(14) -0.32594(17) 0.08960(17)
O9 O 0.25950(16) -0.30986(19) 0.17662(18)
O10 O 0.28008(19) -0.0448(2) 0.1501(2)
O11 O 0.2642(2) -0.2993(3) 0.2934(2)
H2 H 0.26790 -0.28060 0.26680
C1 C 0.1389(2) -0.0429(3) 0.1135(3)
C2 C 0.1638(2) -0.1062(2) 0.1228(2)
C3 C 0.2175(2) -0.1140(3) 0.1499(2)
C4 C 0.2375(2) -0.1731(2) 0.1513(2)
H3 H 0.27330 -0.17810 0.16970
C5 C 0.2055(2) -0.2249(2) 0.1260(2)
C6 C 0.2303(2) -0.2851(2) 0.1275(3)
C7 C 0.2243(2) -0.3101(3) 0.0675(3)
C8 C 0.1955(3) -0.2778(3) 0.0115(3)
H4 H 0.17950 -0.24020 0.01080
C9 C 0.1908(3) -0.3022(4) -0.0431(3)
H5 H 0.17230 -0.28110 -0.08080
C10 C 0.2150(4) -0.3608(5) -0.0401(5)
H6 H 0.21110 -0.37860 -0.07670
C11 C 0.2432(3) -0.3906(4) 0.0141(5)
H7 H 0.25920 -0.42810 0.01500
C12 C 0.2486(2) -0.3660(3) 0.0686(3)
H8 H 0.26850 -0.38680 0.10620
C13 C 0.1943(6) -0.2318(7) 0.2772(6)
H9 H 0.15880 -0.22890 0.26800
H10 H 0.19820 -0.21040 0.24550
H11 H 0.21660 -0.21300 0.31710
C14 C 0.2076(5) -0.2935(6) 0.2786(6)
H12 H 0.18480 -0.31270 0.23850
H13 H 0.20320 -0.31530 0.31020
C15 C 0.2565(2) -0.0600(3) 0.1763(3)
C16 C 0.2678(2) -0.0328(3) 0.2375(3)
C17 C 0.2517(2) -0.0610(4) 0.2754(3)
H14 H 0.23290 -0.09800 0.26280
C18 C 0.2639(3) -0.0336(4) 0.3335(3)
H15 H 0.25310 -0.05180 0.35940
C19 C 0.2924(3) 0.0212(4) 0.3503(4)
H16 H 0.30090 0.03980 0.38830
C20 C 0.3080(3) 0.0479(4) 0.3137(4)
H17 H 0.32720 0.08460 0.32680
C21 C 0.2963(2) 0.0226(3) 0.2563(3)
H18 H 0.30720 0.04200 0.23100
C22 C 0.1596(2) 0.0981(3) 0.2153(3)
H19 H 0.19240 0.07850 0.24400
H20 H 0.15950 0.13950 0.23100
C23 C 0.1165(3) 0.0612(4) 0.2143(3)
H21 H 0.08370 0.08060 0.18530
H22 H 0.11670 0.01970 0.19880
C24 C 0.1193(3) 0.0554(5) 0.2762(4)
H23 H 0.11890 0.09680 0.29190
H24 H 0.15200 0.03590 0.30540
C25 C 0.0757(5) 0.0182(7) 0.2740(6)
H25 H 0.07960 0.01600 0.31510
H26 H 0.07620 -0.02310 0.25940
H27 H 0.04310 0.03790 0.24610
C26 C 0.2017(2) 0.1170(3) 0.0856(3)
H28 H 0.21000 0.16070 0.08570
H29 H 0.23410 0.09450 0.11020
C27 C 0.1740(3) 0.0920(4) 0.0177(4)
H30 H 0.16510 0.04860 0.01830
H31 H 0.14170 0.11480 -0.00620
C28 C 0.2043(5) 0.0968(6) -0.0146(6)
H32 H 0.21630 0.13950 -0.01120
H33 H 0.23480 0.07060 0.00700
C29 C 0.1769(6) 0.0794(7) -0.0807(7)
H34 H 0.19970 0.08450 -0.09770
H35 H 0.14700 0.10560 -0.10290
H36 H 0.16610 0.03670 -0.08470
C30 C -0.0131(2) 0.1414(3) 0.0688(3)
H37 H 0.00500 0.15330 0.11250
H38 H -0.04390 0.16730 0.04790
C31 C -0.0299(3) 0.0778(4) 0.0649(4)
H39 H 0.00030 0.05110 0.08650
H40 H -0.04850 0.06520 0.02140
C32 C -0.0650(4) 0.0683(5) 0.0933(5)
H41 H -0.07040 0.02400 0.09500
H42 H -0.04690 0.08360 0.13590
C33 C -0.1169(3) 0.0993(5) 0.0598(4)
H43 H -0.13610 0.09030 0.08090
H44 H -0.13580 0.08390 0.01770
H45 H -0.11230 0.14350 0.05910
C34 C 0.0194(3) 0.1655(4) -0.0633(3)
H46 H -0.01230 0.18940 -0.08720
H47 H 0.04720 0.18810 -0.06480
C35 C 0.0130(3) 0.1065(4) -0.0951(4)
H48 H -0.01540 0.08360 -0.09550
H49 H 0.04440 0.08200 -0.07240
C36 C 0.0013(4) 0.1160(5) -0.1643(5)
H50 H 0.02740 0.14330 -0.16450
H51 H 0.00310 0.07620 -0.18170
C37 C -0.0516(5) 0.1440(6) -0.2038(6)
H52 H -0.05800 0.14930 -0.24570
H53 H -0.05320 0.18380 -0.18700
H54 H -0.07750 0.11680 -0.20400
C38 C 0.1288(3) 0.2902(3) 0.1995(3)
H55 H 0.16020 0.26600 0.22410
H56 H 0.13650 0.33310 0.21340
C39 C 0.0871(3) 0.2665(5) 0.2120(3)
H57 H 0.07780 0.22450 0.19560
H58 H 0.05640 0.29240 0.18960
C40 C 0.1027(5) 0.2658(6) 0.2804(5)
H59 H 0.10630 0.30860 0.29470
H60 H 0.13660 0.24640 0.30340
C41 C 0.0652(8) 0.2318(10) 0.298(1)
H61 H 0.07800 0.23580 0.34200
H62 H 0.06330 0.18840 0.28730
H63 H 0.03120 0.25000 0.27530
C42 C 0.1591(3) 0.3106(3) 0.0689(4)
H64 H 0.16460 0.35530 0.07280
H65 H 0.19260 0.29080 0.09440
C43 C 0.1389(3) 0.2924(4) 0.0017(4)
H66 H 0.13140 0.24810 -0.00200
H67 H 0.10610 0.31390 -0.02340
C44 C 0.1723(4) 0.3050(6) -0.0255(7)
H68 H 0.18030 0.34920 -0.02130
H69 H 0.20490 0.28290 -0.00100
C45 C 0.1514(6) 0.2879(10) -0.0911(7)
H70 H 0.17630 0.29820 -0.10410
H71 H 0.11970 0.31030 -0.11630
H72 H 0.14460 0.24390 -0.09600
C46 C 0.0798(3) 0.4337(4) 0.0941(4)
H73 H 0.05960 0.46110 0.05900
H74 H 0.11580 0.43660 0.10420
C47 C 0.0755(6) 0.4553(7) 0.1477(7)
H75 H 0.08780 0.49750 0.15740
H76 H 0.09620 0.42910 0.18310
H77 H 0.03980 0.45350 0.13790
C48 C -0.0510(3) 0.3611(4) 0.0595(3)
H78 H -0.07740 0.33060 0.05270
H79 H -0.02530 0.36060 0.10360
C49 C -0.0771(4) 0.4281(5) 0.0418(5)
H80 H -0.05240 0.45800 0.04200
H81 H -0.10700 0.42710 0.00010
C50 C -0.0931(6) 0.4471(7) 0.0854(7)
H82 H -0.06370 0.45080 0.12740
H83 H -0.11840 0.41860 0.08570
C51 C -0.1191(7) 0.5155(8) 0.0567(8)
H84 H -0.13200 0.53360 0.08200
H85 H -0.14720 0.51040 0.01470
H86 H -0.09320 0.54240 0.05650
C52 C 0.1323(2) -0.1583(2) 0.1000(2)
H87 H 0.09650 -0.15330 0.08290
C53 C 0.15167(19) -0.2181(2) 0.1014(2)
C54 C 0.1166(2) -0.2730(3) 0.0769(2)
C55 C -0.0130(3) 0.3792(4) -0.0684(4)
H88 H -0.02560 0.42150 -0.07070
H89 H 0.02310 0.38230 -0.05800
C56 C -0.0413(5) 0.3531(6) -0.1296(5)
H90 H -0.07810 0.35620 -0.14360
H91 H -0.03270 0.30920 -0.12710
C57 C -0.0311(5) 0.3831(7) -0.1783(6)
H92 H -0.03820 0.42750 -0.18000
H93 H 0.00520 0.37790 -0.16620
C58 C -0.0627(9) 0.3566(12) -0.2384(10)
H94 H -0.05530 0.37650 -0.26800
H95 H -0.09870 0.36250 -0.25080
H96 H -0.05540 0.31280 -0.23700
Sn1D Sn -0.036121(14) -0.163929(17) -0.031152(17)
Sn2D Sn 0.014583(15) -0.334874(17) -0.007280(19)
Sn3D Sn -0.154592(14) -0.106241(17) -0.126087(18)
Sn4D Sn -0.109229(15) -0.285890(18) -0.104537(19)
O1D O -0.03423(13) -0.26268(16) -0.04102(18)
O2D O -0.11059(13) -0.18886(16) -0.09450(16)
O3D O -0.08202(13) -0.07917(17) -0.05834(17)
H1D H -0.07110 -0.03920 -0.04260
O4D O -0.06223(15) -0.37109(18) -0.0760(2)
O5D O -0.17083(14) -0.00288(17) -0.12882(18)
O6D O -0.09160(16) 0.03953(18) -0.0906(2)
O7D O -0.06774(14) 0.25991(17) -0.04331(17)
O8D O -0.13403(14) 0.32594(17) -0.08960(17)
O9D O -0.25950(16) 0.30986(19) -0.17662(18)
O10D O -0.28008(19) 0.0448(2) -0.1501(2)
C1D C -0.1389(2) 0.0429(3) -0.1135(3)
C2D C -0.1638(2) 0.1062(2) -0.1228(2)
C3D C -0.2175(2) 0.1140(3) -0.1499(2)
C4D C -0.2375(2) 0.1731(2) -0.1513(2)
H3D H -0.27330 0.17810 -0.16970
C5D C -0.2055(2) 0.2249(2) -0.1260(2)
C6D C -0.2303(2) 0.2851(2) -0.1275(3)
C7D C -0.2243(2) 0.3101(3) -0.0675(3)
C8D C -0.1955(3) 0.2778(3) -0.0115(3)
H4D H -0.17950 0.24020 -0.01080
C9D C -0.1908(3) 0.3022(4) 0.0431(3)
H5D H -0.17230 0.28110 0.08080
C10D C -0.2150(4) 0.3608(5) 0.0401(5)
H6D H -0.21110 0.37860 0.07670
C11D C -0.2432(3) 0.3906(4) -0.0141(5)
H7D H -0.25920 0.42810 -0.01500
C12D C -0.2486(2) 0.3660(3) -0.0686(3)
H8D H -0.26850 0.38680 -0.10620
C15D C -0.2565(2) 0.0600(3) -0.1763(3)
C16D C -0.2678(2) 0.0328(3) -0.2375(3)
C17D C -0.2517(2) 0.0610(4) -0.2754(3)
H14D H -0.23290 0.09800 -0.26280
C18D C -0.2639(3) 0.0336(4) -0.3335(3)
H15D H -0.25310 0.05180 -0.35940
C19D C -0.2924(3) -0.0212(4) -0.3503(4)
H16D H -0.30090 -0.03980 -0.38830
C20D C -0.3080(3) -0.0479(4) -0.3137(4)
H17D H -0.32720 -0.08460 -0.32680
C21D C -0.2963(2) -0.0226(3) -0.2563(3)
H18D H -0.30720 -0.04200 -0.23100
C22D C -0.1596(2) -0.0981(3) -0.2153(3)
H19D H -0.19240 -0.07850 -0.24400
H20D H -0.15950 -0.13950 -0.23100
C23D C -0.1165(3) -0.0612(4) -0.2143(3)
H21D H -0.08370 -0.08060 -0.18530
H22D H -0.11670 -0.01970 -0.19880
C24D C -0.1193(3) -0.0554(5) -0.2762(4)
H23D H -0.11890 -0.09680 -0.29190
H24D H -0.15200 -0.03590 -0.30540
C25D C -0.0757(5) -0.0182(7) -0.2740(6)
H25D H -0.07960 -0.01600 -0.31510
H26D H -0.07620 0.02310 -0.25940
H27D H -0.04310 -0.03790 -0.24610
C26D C -0.2017(2) -0.1170(3) -0.0856(3)
H28D H -0.21000 -0.16070 -0.08570
H29D H -0.23410 -0.09450 -0.11020
C27D C -0.1740(3) -0.0920(4) -0.0177(4)
H30D H -0.16510 -0.04860 -0.01830
H31D H -0.14170 -0.11480 0.00620
C28D C -0.2043(5) -0.0968(6) 0.0146(6)
H32D H -0.21630 -0.13950 0.01120
H33D H -0.23480 -0.07060 -0.00700
C29D C -0.1769(6) -0.0794(7) 0.0807(7)
H34D H -0.19970 -0.08450 0.09770
H35D H -0.14700 -0.10560 0.10290
H36D H -0.16610 -0.03670 0.08470
C30D C 0.0131(2) -0.1414(3) -0.0688(3)
H37D H -0.00500 -0.15330 -0.11250
H38D H 0.04390 -0.16730 -0.04790
C31D C 0.0299(3) -0.0778(4) -0.0649(4)
H39D H -0.00030 -0.05110 -0.08650
H40D H 0.04850 -0.06520 -0.02140
C32D C 0.0650(4) -0.0683(5) -0.0933(5)
H41D H 0.07040 -0.02400 -0.09500
H42D H 0.04690 -0.08360 -0.13590
C33D C 0.1169(3) -0.0993(5) -0.0598(4)
H43D H 0.13610 -0.09030 -0.08090
H44D H 0.13580 -0.08390 -0.01770
H45D H 0.11230 -0.14350 -0.05910
C34D C -0.0194(3) -0.1655(4) 0.0633(3)
H46D H 0.01230 -0.18940 0.08720
H47D H -0.04720 -0.18810 0.06480
C35D C -0.0130(3) -0.1065(4) 0.0951(4)
H48D H 0.01540 -0.08360 0.09550
H49D H -0.04440 -0.08200 0.07240
C36D C -0.0013(4) -0.1160(5) 0.1643(5)
H50D H -0.02740 -0.14330 0.16450
H51D H -0.00310 -0.07620 0.18170
C37D C 0.0516(5) -0.1440(6) 0.2038(6)
H52D H 0.05800 -0.14930 0.24570
H53D H 0.05320 -0.18380 0.18700
H54D H 0.07750 -0.11680 0.20400
C38D C -0.1288(3) -0.2902(3) -0.1995(3)
H55D H -0.16020 -0.26600 -0.22410
H56D H -0.13650 -0.33310 -0.21340
C39D C -0.0871(3) -0.2665(5) -0.2120(3)
H57D H -0.07780 -0.22450 -0.19560
H58D H -0.05640 -0.29240 -0.18960
C40D C -0.1027(5) -0.2658(6) -0.2804(5)
H59D H -0.10630 -0.30860 -0.29470
H60D H -0.13660 -0.24640 -0.30340
C41D C -0.0652(8) -0.2318(10) -0.298(1)
H61D H -0.07800 -0.23580 -0.34200
H62D H -0.06330 -0.18840 -0.28730
H63D H -0.03120 -0.25000 -0.27530
C42D C -0.1591(3) -0.3106(3) -0.0689(4)
H64D H -0.16460 -0.35530 -0.07280
H65D H -0.19260 -0.29080 -0.09440
C43D C -0.1389(3) -0.2924(4) -0.0017(4)
H66D H -0.13140 -0.24810 0.00200
H67D H -0.10610 -0.31390 0.02340
C44D C -0.1723(4) -0.3050(6) 0.0255(7)
H68D H -0.18030 -0.34920 0.02130
H69D H -0.20490 -0.28290 0.00100
C45D C -0.1514(6) -0.2879(10) 0.0911(7)
H70D H -0.17630 -0.29820 0.10410
H71D H -0.11970 -0.31030 0.11630
H72D H -0.14460 -0.24390 0.09600
C46D C -0.0798(3) -0.4337(4) -0.0941(4)
H73D H -0.05960 -0.46110 -0.05900
H74D H -0.11580 -0.43660 -0.10420
C47D C -0.0755(6) -0.4553(7) -0.1477(7)
H75D H -0.08780 -0.49750 -0.15740
H76D H -0.09620 -0.42910 -0.18310
H77D H -0.03980 -0.45350 -0.13790
C48D C 0.0510(3) -0.3611(4) -0.0595(3)
H78D H 0.07740 -0.33060 -0.05270
H79D H 0.02530 -0.36060 -0.10360
C49D C 0.0771(4) -0.4281(5) -0.0418(5)
H80D H 0.05240 -0.45800 -0.04200
H81D H 0.10700 -0.42710 -0.00010
C50D C 0.0931(6) -0.4471(7) -0.0854(7)
H82D H 0.06370 -0.45080 -0.12740
H83D H 0.11840 -0.41860 -0.08570
C51D C 0.1191(7) -0.5155(8) -0.0567(8)
H84D H 0.13200 -0.53360 -0.08200
H85D H 0.14720 -0.51040 -0.01470
H86D H 0.09320 -0.54240 -0.05650
C52D C -0.1323(2) 0.1583(2) -0.1000(2)
H87D H -0.09650 0.15330 -0.08290
C53D C -0.15167(19) 0.2181(2) -0.1014(2)
C54D C -0.1166(2) 0.2730(3) -0.0769(2)
C55D C 0.0130(3) -0.3792(4) 0.0684(4)
H88D H 0.02560 -0.42150 0.07070
H89D H -0.02310 -0.38230 0.05800
C56D C 0.0413(5) -0.3531(6) 0.1296(5)
H90D H 0.07810 -0.35620 0.14360
H91D H 0.03270 -0.30920 0.12710
C57D C 0.0311(5) -0.3831(7) 0.1783(6)
H92D H 0.03820 -0.42750 0.18000
H93D H -0.00520 -0.37790 0.16620
C58D C 0.0627(9) -0.3566(12) 0.2384(10)
H94D H 0.05530 -0.37650 0.26800
H95D H 0.09870 -0.36250 0.25080
H96D H 0.05540 -0.31280 0.23700
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Sn1 O1 2.137 1_555 1_555
Sn2 O1 1.997 1_555 1_555
Sn3 O2 2.107 1_555 1_555
Sn4 O1 2.046 1_555 1_555
O2 Sn1 2.043 1_555 1_555
O3 Sn1 2.168 1_555 1_555
H1 O3 0.931 1_555 1_555
O4 Sn2 2.198 1_555 1_555
O5 Sn3 2.263 1_555 1_555
O6 C1 1.225 1_555 1_555
O7 C54 1.292 1_555 1_555
O8 C54 1.222 1_555 1_555
O9 C6 1.208 1_555 1_555
O10 C15 1.205 1_555 1_555
O11 H2 0.820 1_555 1_555
C1 O5 1.283 1_555 1_555
C2 C1 1.508 1_555 1_555
C3 C2 1.396 1_555 1_555
C4 C3 1.392 1_555 1_555
H3 C4 0.929 1_555 1_555
C5 C4 1.392 1_555 1_555
C6 C5 1.477 1_555 1_555
C7 C6 1.497 1_555 1_555
C8 C7 1.395 1_555 1_555
H4 C8 0.931 1_555 1_555
C9 C8 1.384 1_555 1_555
H5 C9 0.930 1_555 1_555
C10 C9 1.430 1_555 1_555
H6 C10 0.932 1_555 1_555
C11 C10 1.336 1_555 1_555
H7 C11 0.928 1_555 1_555
C12 C7 1.392 1_555 1_555
H8 C12 0.930 1_555 1_555
C13 H9 0.960 1_555 1_555
H10 C13 0.960 1_555 1_555
H11 C13 0.961 1_555 1_555
C14 O11 1.532 1_555 1_555
H12 C14 0.970 1_555 1_555
H13 C14 0.970 1_555 1_555
C15 C3 1.534 1_555 1_555
C16 C15 1.492 1_555 1_555
C17 C16 1.379 1_555 1_555
H14 C17 0.930 1_555 1_555
C18 C17 1.418 1_555 1_555
H15 C18 0.928 1_555 1_555
C19 C18 1.385 1_555 1_555
H16 C19 0.930 1_555 1_555
C20 C19 1.328 1_555 1_555
H17 C20 0.930 1_555 1_555
C21 C16 1.397 1_555 1_555
H18 C21 0.929 1_555 1_555
C22 Sn3 2.134 1_555 1_555
H19 C22 0.969 1_555 1_555
H20 C22 0.969 1_555 1_555
C23 C22 1.490 1_555 1_555
H21 C23 0.969 1_555 1_555
H22 C23 0.970 1_555 1_555
C24 C23 1.490 1_555 1_555
H23 C24 0.971 1_555 1_555
H24 C24 0.970 1_555 1_555
C25 C24 1.494 1_555 1_555
H25 C25 0.961 1_555 1_555
H26 C25 0.959 1_555 1_555
H27 C25 0.962 1_555 1_555
C26 Sn3 2.088 1_555 1_555
H28 C26 0.969 1_555 1_555
H29 C26 0.972 1_555 1_555
C27 C26 1.549 1_555 1_555
H30 C27 0.970 1_555 1_555
H31 C27 0.971 1_555 1_555
C28 C27 1.466 1_555 1_555
H32 C28 0.971 1_555 1_555
H33 C28 0.969 1_555 1_555
C29 C28 1.463 1_555 1_555
H34 C29 0.959 1_555 1_555
H35 C29 0.959 1_555 1_555
H36 C29 0.959 1_555 1_555
C30 Sn1 2.131 1_555 1_555
H37 C30 0.970 1_555 1_555
H38 C30 0.970 1_555 1_555
C31 C30 1.439 1_555 1_555
H39 C31 0.969 1_555 1_555
H40 C31 0.970 1_555 1_555
C32 C31 1.524 1_555 1_555
H41 C32 0.968 1_555 1_555
H42 C32 0.969 1_555 1_555
C33 C32 1.493 1_555 1_555
H43 C33 0.959 1_555 1_555
H44 C33 0.961 1_555 1_555
H45 C33 0.959 1_555 1_555
C34 Sn1 2.125 1_555 1_555
H46 C34 0.971 1_555 1_555
H47 C34 0.971 1_555 1_555
C35 C34 1.451 1_555 1_555
H48 C35 0.969 1_555 1_555
H49 C35 0.969 1_555 1_555
C36 C35 1.575 1_555 1_555
H50 C36 0.971 1_555 1_555
H51 C36 0.969 1_555 1_555
C37 C36 1.500 1_555 1_555
H52 C37 0.959 1_555 1_555
H53 C37 0.960 1_555 1_555
H54 C37 0.961 1_555 1_555
C38 Sn4 2.115 1_555 1_555
H55 C38 0.971 1_555 1_555
H56 C38 0.969 1_555 1_555
C39 C38 1.499 1_555 1_555
H57 C39 0.970 1_555 1_555
H58 C39 0.971 1_555 1_555
C40 C39 1.510 1_555 1_555
H59 C40 0.970 1_555 1_555
H60 C40 0.969 1_555 1_555
C41 C40 1.557 1_555 1_555
H61 C41 0.959 1_555 1_555
H62 C41 0.962 1_555 1_555
H63 C41 0.959 1_555 1_555
C42 Sn4 2.122 1_555 1_555
H64 C42 0.970 1_555 1_555
H65 C42 0.970 1_555 1_555
C43 C42 1.507 1_555 1_555
H66 C43 0.970 1_555 1_555
H67 C43 0.971 1_555 1_555
C44 C43 1.466 1_555 1_555
H68 C44 0.971 1_555 1_555
H69 C44 0.971 1_555 1_555
C45 C44 1.462 1_555 1_555
H70 C45 0.962 1_555 1_555
H71 C45 0.959 1_555 1_555
H72 C45 0.960 1_555 1_555
C46 O4 1.430 1_555 1_555
H73 C46 0.969 1_555 1_555
H74 C46 0.968 1_555 1_555
C47 C46 1.462 1_555 1_555
H75 C47 0.961 1_555 1_555
H76 C47 0.961 1_555 1_555
H77 C47 0.960 1_555 1_555
C48 Sn2 2.120 1_555 1_555
H78 C48 0.968 1_555 1_555
H79 C48 0.970 1_555 1_555
C49 C48 1.587 1_555 1_555
H80 C49 0.970 1_555 1_555
H81 C49 0.969 1_555 1_555
C50 C49 1.429 1_555 1_555
H82 C50 0.971 1_555 1_555
H83 C50 0.969 1_555 1_555
C51 C50 1.645 1_555 1_555
H84 C51 0.959 1_555 1_555
H85 C51 0.961 1_555 1_555
H86 C51 0.961 1_555 1_555
C52 C2 1.384 1_555 1_555
H87 C52 0.932 1_555 1_555
C53 C5 1.403 1_555 1_555
C54 C53 1.486 1_555 1_555
C55 Sn2 2.113 1_555 1_555
H88 C55 0.972 1_555 1_555
H89 C55 0.969 1_555 1_555
C56 C55 1.428 1_555 1_555
H90 C56 0.968 1_555 1_555
H91 C56 0.970 1_555 1_555
C57 C56 1.516 1_555 1_555
H92 C57 0.972 1_555 1_555
H93 C57 0.968 1_555 1_555
C58 C57 1.421 1_555 1_555
H94 C58 0.958 1_555 1_555
H95 C58 0.960 1_555 1_555
H96 C58 0.961 1_555 1_555
Sn1D O1D 2.137 1_555 1_555
Sn2D O7 2.162 1_555 1_555
Sn3D O2D 2.107 1_555 1_555
Sn4D O1D 2.046 1_555 1_555
O1D Sn2D 1.997 1_555 1_555
O2D Sn1D 2.043 1_555 1_555
O3D Sn1D 2.168 1_555 1_555
H1D O3D 0.931 1_555 1_555
O4D Sn2D 2.198 1_555 1_555
O5D Sn3D 2.263 1_555 1_555
O6D C1D 1.225 1_555 1_555
O7D Sn2 2.162 1_555 1_555
O8D C54D 1.222 1_555 1_555
O9D C6D 1.208 1_555 1_555
O10D C15D 1.205 1_555 1_555
C1D O5D 1.283 1_555 1_555
C2D C1D 1.508 1_555 1_555
C3D C2D 1.396 1_555 1_555
C4D C3D 1.392 1_555 1_555
H3D C4D 0.929 1_555 1_555
C5D C4D 1.392 1_555 1_555
C6D C5D 1.477 1_555 1_555
C7D C6D 1.497 1_555 1_555
C8D C7D 1.395 1_555 1_555
H4D C8D 0.931 1_555 1_555
C9D C8D 1.384 1_555 1_555
H5D C9D 0.930 1_555 1_555
C10D C9D 1.430 1_555 1_555
H6D C10D 0.932 1_555 1_555
C11D C10D 1.336 1_555 1_555
H7D C11D 0.928 1_555 1_555
C12D C7D 1.392 1_555 1_555
H8D C12D 0.930 1_555 1_555
C15D C3D 1.534 1_555 1_555
C16D C15D 1.492 1_555 1_555
C17D C16D 1.379 1_555 1_555
H14D C17D 0.930 1_555 1_555
C18D C17D 1.418 1_555 1_555
H15D C18D 0.928 1_555 1_555
C19D C18D 1.385 1_555 1_555
H16D C19D 0.930 1_555 1_555
C20D C19D 1.328 1_555 1_555
H17D C20D 0.930 1_555 1_555
C21D C16D 1.397 1_555 1_555
H18D C21D 0.929 1_555 1_555
C22D Sn3D 2.134 1_555 1_555
H19D C22D 0.969 1_555 1_555
H20D C22D 0.969 1_555 1_555
C23D C22D 1.490 1_555 1_555
H21D C23D 0.969 1_555 1_555
H22D C23D 0.970 1_555 1_555
C24D C23D 1.490 1_555 1_555
H23D C24D 0.971 1_555 1_555
H24D C24D 0.970 1_555 1_555
C25D C24D 1.494 1_555 1_555
H25D C25D 0.961 1_555 1_555
H26D C25D 0.959 1_555 1_555
H27D C25D 0.962 1_555 1_555
C26D Sn3D 2.088 1_555 1_555
H28D C26D 0.969 1_555 1_555
H29D C26D 0.972 1_555 1_555
C27D C26D 1.549 1_555 1_555
H30D C27D 0.970 1_555 1_555
H31D C27D 0.971 1_555 1_555
C28D C27D 1.466 1_555 1_555
H32D C28D 0.971 1_555 1_555
H33D C28D 0.969 1_555 1_555
C29D C28D 1.463 1_555 1_555
H34D C29D 0.959 1_555 1_555
H35D C29D 0.959 1_555 1_555
H36D C29D 0.959 1_555 1_555
C30D Sn1D 2.131 1_555 1_555
H37D C30D 0.970 1_555 1_555
H38D C30D 0.970 1_555 1_555
C31D C30D 1.439 1_555 1_555
H39D C31D 0.969 1_555 1_555
H40D C31D 0.970 1_555 1_555
C32D C31D 1.524 1_555 1_555
H41D C32D 0.968 1_555 1_555
H42D C32D 0.969 1_555 1_555
C33D C32D 1.493 1_555 1_555
H43D C33D 0.959 1_555 1_555
H44D C33D 0.961 1_555 1_555
H45D C33D 0.959 1_555 1_555
C34D Sn1D 2.125 1_555 1_555
H46D C34D 0.971 1_555 1_555
H47D C34D 0.971 1_555 1_555
C35D C34D 1.451 1_555 1_555
H48D C35D 0.969 1_555 1_555
H49D C35D 0.969 1_555 1_555
C36D C35D 1.575 1_555 1_555
H50D C36D 0.971 1_555 1_555
H51D C36D 0.969 1_555 1_555
C37D C36D 1.500 1_555 1_555
H52D C37D 0.959 1_555 1_555
H53D C37D 0.960 1_555 1_555
H54D C37D 0.961 1_555 1_555
C38D Sn4D 2.115 1_555 1_555
H55D C38D 0.971 1_555 1_555
H56D C38D 0.969 1_555 1_555
C39D C38D 1.499 1_555 1_555
H57D C39D 0.970 1_555 1_555
H58D C39D 0.971 1_555 1_555
C40D C39D 1.510 1_555 1_555
H59D C40D 0.970 1_555 1_555
H60D C40D 0.969 1_555 1_555
C41D C40D 1.557 1_555 1_555
H61D C41D 0.959 1_555 1_555
H62D C41D 0.962 1_555 1_555
H63D C41D 0.959 1_555 1_555
C42D Sn4D 2.122 1_555 1_555
H64D C42D 0.970 1_555 1_555
H65D C42D 0.970 1_555 1_555
C43D C42D 1.507 1_555 1_555
H66D C43D 0.970 1_555 1_555
H67D C43D 0.971 1_555 1_555
C44D C43D 1.466 1_555 1_555
H68D C44D 0.971 1_555 1_555
H69D C44D 0.971 1_555 1_555
C45D C44D 1.462 1_555 1_555
H70D C45D 0.962 1_555 1_555
H71D C45D 0.959 1_555 1_555
H72D C45D 0.960 1_555 1_555
C46D O4D 1.430 1_555 1_555
H73D C46D 0.969 1_555 1_555
H74D C46D 0.968 1_555 1_555
C47D C46D 1.462 1_555 1_555
H75D C47D 0.961 1_555 1_555
H76D C47D 0.961 1_555 1_555
H77D C47D 0.960 1_555 1_555
C48D Sn2D 2.120 1_555 1_555
H78D C48D 0.968 1_555 1_555
H79D C48D 0.970 1_555 1_555
C49D C48D 1.587 1_555 1_555
H80D C49D 0.970 1_555 1_555
H81D C49D 0.969 1_555 1_555
C50D C49D 1.429 1_555 1_555
H82D C50D 0.971 1_555 1_555
H83D C50D 0.969 1_555 1_555
C51D C50D 1.645 1_555 1_555
H84D C51D 0.959 1_555 1_555
H85D C51D 0.961 1_555 1_555
H86D C51D 0.961 1_555 1_555
C52D C2D 1.384 1_555 1_555
H87D C52D 0.932 1_555 1_555
C53D C5D 1.403 1_555 1_555
C54D O7D 1.292 1_555 1_555
C55D Sn2D 2.113 1_555 1_555
H88D C55D 0.972 1_555 1_555
H89D C55D 0.969 1_555 1_555
C56D C55D 1.428 1_555 1_555
H90D C56D 0.968 1_555 1_555
H91D C56D 0.970 1_555 1_555
C57D C56D 1.516 1_555 1_555
H92D C57D 0.972 1_555 1_555
H93D C57D 0.968 1_555 1_555
C58D C57D 1.421 1_555 1_555
H94D C58D 0.958 1_555 1_555
H95D C58D 0.960 1_555 1_555
H96D C58D 0.961 1_555 1_555
Sn3 O3 2.047 1_555 1_555
Sn4 O2 2.099 1_555 1_555
Sn4 O4 2.191 1_555 1_555
C11 C12 1.376 1_555 1_555
C13 C14 1.377 1_555 1_555
C20 C21 1.389 1_555 1_555
C52 C53 1.399 1_555 1_555
Sn3D O3D 2.047 1_555 1_555
Sn4D O2D 2.099 1_555 1_555
Sn4D O4D 2.191 1_555 1_555
C11D C12D 1.376 1_555 1_555
C20D C21D 1.389 1_555 1_555
C52D C53D 1.399 1_555 1_555
C53D C54D 1.486 1_555 1_555
#END

data_CSD_CIF_JAFFOL01
_audit_creation_date 2002-05-23
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD JAFFOL01
_chemical_formula_sum 'C31 H50 F6 Ir1 N1 P2'
_chemical_formula_moiety
;
C31 H50 Ir1 N1 P1 1+,F6 P1 1-
;
_journal_coden_Cambridge 579
_journal_volume 20
_journal_year 2001
_journal_page_first 1255
_journal_name_full 'Organometallics '
loop_
_publ_author_name
"Hon Man Lee"
"Tao Jiang"
"E.D.Stevens"
"S.P.Nolan"
_chemical_name_systematic
;
(Tricyclohexylphosphine)-(η⁴-cycloocta-1,5-diene)-(pyridine)-iridium 
hexafluorophosphate
;
_cell_volume   1575.465
_exptl_crystal_colour 'orange'
_exptl_crystal_density_diffrn 1.697
_exptl_special_details
;
The space group is P-1, not P1 as given in the paper and the supplementary 
data
;
_exptl_crystal_preparation 'ether/dichloromethane'
_diffrn_ambient_temperature 170
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.0246
_refine_ls_wR_factor_gt 0.0246
_symmetry_cell_setting triclinic
_symmetry_space_group_name_H-M 'P -1'
_symmetry_Int_Tables_number 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,-z
_cell_length_a 9.5882(3)
_cell_length_b 16.2726(4)
_cell_length_c 10.3721(3)
_cell_angle_alpha 90.000(1)
_cell_angle_beta 103.213(1)
_cell_angle_gamma 90.000(1)
_cell_formula_units_Z 2
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
F 0.64
Ir 1.32
N 0.68
P 1.05
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Ir1 Ir 0.1390(1) 0.2500(1) 0.4610(1)
F1 F -0.8248(3) -0.0494(2) 0.2702(3)
P1 P 0.1136(1) 0.3038(1) 0.2447(1)
C1 C 0.3659(3) 0.2711(2) 0.5096(3)
P2 P -0.7046(1) -0.0583(1) 0.4047(1)
F2 F -0.5861(3) -0.0647(2) 0.3213(3)
C2 C 0.2993(3) 0.3356(2) 0.5631(3)
F3 F -0.6940(4) 0.0391(2) 0.4071(4)
C3 C 0.3051(4) 0.3425(2) 0.7101(3)
F4 F -0.7200(5) -0.1553(2) 0.3974(5)
C4 C 0.1689(4) 0.3086(2) 0.7439(3)
C5 C 0.1136(3) 0.2338(2) 0.6626(3)
F5 F -0.5850(6) -0.0646(4) 0.5368(3)
F6 F -0.8278(5) -0.0529(3) 0.4841(4)
C6 C 0.1972(3) 0.1685(2) 0.6336(3)
C7 C 0.3585(4) 0.1603(2) 0.6818(3)
C8 C 0.4414(4) 0.1989(2) 0.5877(3)
N1 N -0.0489(3) 0.1812(2) 0.4047(2)
C9 C -0.1781(3) 0.2116(2) 0.4143(3)
C10 C -0.3022(4) 0.1644(3) 0.3841(4)
C11 C -0.2948(4) 0.0841(3) 0.3474(5)
C12 C -0.1630(5) 0.0521(3) 0.3401(4)
C13 C -0.0418(4) 0.1021(2) 0.3700(3)
C14 C 0.2069(3) 0.4028(2) 0.2320(3)
C15 C 0.1421(4) 0.4762(2) 0.2920(3)
C16 C 0.2397(4) 0.5512(2) 0.3021(4)
C17 C 0.2616(4) 0.5750(2) 0.1659(4)
C18 C 0.3213(4) 0.5030(2) 0.1015(4)
C19 C 0.2263(4) 0.4262(2) 0.0941(3)
C20 C -0.0783(3) 0.3105(2) 0.1562(3)
C21 C -0.1163(3) 0.3188(2) 0.0050(3)
C22 C -0.2779(4) 0.3031(2) -0.0457(3)
C23 C -0.3682(3) 0.3613(2) 0.0160(4)
C24 C -0.3251(3) 0.3583(2) 0.1668(4)
C25 C -0.1645(3) 0.3741(2) 0.2161(3)
C26 C 0.1882(3) 0.2346(1) 0.1352(3)
C27 C 0.3508(3) 0.2222(2) 0.1789(3)
C28 C 0.4061(3) 0.1759(2) 0.0723(3)
C29 C 0.3317(4) 0.0930(2) 0.0427(3)
C30 C 0.1688(4) 0.1016(2) 0.0081(4)
C31 C 0.1161(3) 0.1495(2) 0.1146(3)
H1 H 0.404(4) 0.280(2) 0.434(4)
H2 H 0.284(4) 0.384(3) 0.520(4)
H3 H 0.385(5) 0.312(3) 0.767(5)
H4 H 0.201(5) 0.300(3) 0.858(5)
H5 H 0.074(7) 0.347(4) 0.725(6)
H6 H 0.023(4) 0.227(2) 0.661(4)
H7 H 0.144(5) 0.117(3) 0.603(5)
H8 H 0.387(4) 0.105(3) 0.687(4)
H9 H 0.389(7) 0.181(4) 0.749(7)
H10 H 0.448(4) 0.154(2) 0.527(4)
H11 H 0.515(4) 0.215(2) 0.597(4)
H12 H -0.175(4) 0.260(3) 0.444(4)
H13 H -0.387(4) 0.186(3) 0.390(4)
H14 H -0.399(7) 0.060(4) 0.315(6)
H15 H -0.161(7) 0.001(4) 0.314(6)
H16 H 0.047(4) 0.086(2) 0.366(3)
H17 H 0.299(5) 0.396(3) 0.288(4)
H18 H 0.118(5) 0.460(3) 0.378(5)
H19 H 0.066(5) 0.489(3) 0.242(4)
H20 H 0.185(4) 0.597(2) 0.343(4)
H21 H 0.331(6) 0.542(3) 0.352(6)
H22 H 0.177(7) 0.592(4) 0.116(6)
H23 H 0.295(11) 0.625(6) 0.169(9)
H24 H 0.312(7) 0.526(4) 0.008(7)
H25 H 0.422(5) 0.485(3) 0.159(5)
H26 H 0.261(5) 0.383(3) 0.048(4)
H27 H 0.124(7) 0.440(4) 0.029(6)
H28 H -0.111(3) 0.262(2) 0.182(3)
H29 H -0.095(5) 0.369(3) -0.026(4)
H30 H -0.064(4) 0.280(2) -0.035(4)
H31 H -0.296(3) 0.247(4) -0.020(3)
H32 H -0.286(6) 0.314(4) -0.125(6)
H33 H -0.354(5) 0.414(4) -0.007(6)
H34 H -0.465(6) 0.347(3) -0.015(6)
H35 H -0.377(4) 0.398(3) 0.206(4)
H36 H -0.344(4) 0.304(2) 0.196(4)
H37 H -0.141(5) 0.425(3) 0.185(4)
H38 H -0.142(6) 0.374(3) 0.305(5)
H39 H 0.171(4) 0.260(3) 0.060(4)
H40 H 0.399(4) 0.275(3) 0.194(4)
H41 H 0.373(4) 0.188(2) 0.264(4)
H42 H 0.392(5) 0.211(3) -0.004(5)
H43 H 0.507(5) 0.169(3) 0.089(5)
H44 H 0.357(5) 0.056(3) 0.126(5)
H45 H 0.354(7) 0.069(4) -0.032(7)
H46 H 0.129(5) 0.047(3) 0.003(5)
H47 H 0.150(5) 0.123(3) -0.070(5)
H48 H 0.132(3) 0.1178(18) 0.198(3)
H49 H 0.017(5) 0.157(3) 0.093(5)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Ir1 P1 2.368 1_555 1_555
F1 P2 1.600 1_555 1_555
P1 C14 1.862 1_555 1_555
C1 Ir1 2.146 1_555 1_555
P2 F2 1.581 1_555 1_555
C2 Ir1 2.163 1_555 1_555
F3 P2 1.588 1_555 1_555
C3 C2 1.517 1_555 1_555
F4 P2 1.586 1_555 1_555
C4 C3 1.530 1_555 1_555
C5 Ir1 2.176 1_555 1_555
F5 P2 1.576 1_555 1_555
F6 P2 1.589 1_555 1_555
C6 Ir1 2.195 1_555 1_555
C7 C6 1.519 1_555 1_555
C8 C1 1.514 1_555 1_555
N1 Ir1 2.088 1_555 1_555
C9 N1 1.359 1_555 1_555
C10 C9 1.391 1_555 1_555
C11 C10 1.367 1_555 1_555
C12 C11 1.385 1_555 1_555
C13 N1 1.342 1_555 1_555
C14 C15 1.542 1_555 1_555
C15 C16 1.527 1_555 1_555
C16 C17 1.525 1_555 1_555
C17 C18 1.524 1_555 1_555
C18 C19 1.538 1_555 1_555
C19 C14 1.532 1_555 1_555
C20 P1 1.862 1_555 1_555
C21 C20 1.533 1_555 1_555
C22 C21 1.540 1_555 1_555
C23 C22 1.520 1_555 1_555
C24 C23 1.525 1_555 1_555
C25 C20 1.541 1_555 1_555
C26 P1 1.855 1_555 1_555
C27 C26 1.534 1_555 1_555
C28 C27 1.529 1_555 1_555
C29 C28 1.524 1_555 1_555
C30 C29 1.527 1_555 1_555
C31 C26 1.541 1_555 1_555
H1 C1 0.949 1_555 1_555
H2 C2 0.901 1_555 1_555
H3 C3 0.987 1_555 1_555
H4 C4 1.161 1_555 1_555
H5 C4 1.084 1_555 1_555
H6 C5 0.872 1_555 1_555
H7 C6 0.995 1_555 1_555
H8 C7 0.938 1_555 1_555
H9 C7 0.769 1_555 1_555
H10 C8 0.976 1_555 1_555
H11 C8 0.738 1_555 1_555
H12 C9 0.844 1_555 1_555
H13 C10 0.901 1_555 1_555
H14 C11 1.054 1_555 1_555
H15 C12 0.876 1_555 1_555
H16 C13 0.901 1_555 1_555
H17 C14 0.946 1_555 1_555
H18 C15 1.006 1_555 1_555
H19 C15 0.820 1_555 1_555
H20 C16 1.055 1_555 1_555
H21 C16 0.922 1_555 1_555
H22 C17 0.900 1_555 1_555
H23 C17 0.872 1_555 1_555
H24 C18 1.024 1_555 1_555
H25 C18 1.054 1_555 1_555
H26 C19 0.952 1_555 1_555
H27 C19 1.080 1_555 1_555
H28 C20 0.912 1_555 1_555
H29 C21 0.918 1_555 1_555
H30 C21 0.958 1_555 1_555
H31 C22 0.978 1_555 1_555
H32 C22 0.828 1_555 1_555
H33 C23 0.909 1_555 1_555
H34 C23 0.939 1_555 1_555
H35 C24 0.961 1_555 1_555
H36 C24 0.965 1_555 1_555
H37 C25 0.935 1_555 1_555
H38 C25 0.898 1_555 1_555
H39 C26 0.865 1_555 1_555
H40 C27 0.971 1_555 1_555
H41 C27 1.024 1_555 1_555
H42 C28 0.960 1_555 1_555
H43 C28 0.950 1_555 1_555
H44 C29 1.035 1_555 1_555
H45 C29 0.935 1_555 1_555
H46 C30 0.964 1_555 1_555
H47 C30 0.862 1_555 1_555
H48 C31 0.989 1_555 1_555
H49 C31 0.933 1_555 1_555
C1 C2 1.407 1_555 1_555
C4 C5 1.506 1_555 1_555
C5 C6 1.404 1_555 1_555
C7 C8 1.528 1_555 1_555
C12 C13 1.394 1_555 1_555
C24 C25 1.529 1_555 1_555
C30 C31 1.529 1_555 1_555
#END

data_CSD_CIF_JAQNOE
_audit_creation_date 1999-06-30
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD JAQNOE
_chemical_formula_sum 'C28 H36 B3 N16 O1 Sm1'
_chemical_formula_moiety
;
C24 H28 B3 N16 Sm1,C4 H8 O1
;
_journal_coden_Cambridge 155
_journal_volume 277
_journal_year 1998
_journal_page_first 8
_journal_name_full 'Inorg.Chim.Acta '
loop_
_publ_author_name
"M.Onishi"
"K.Itoh"
"K.Hiraki"
"R.Oda"
"K.Aoki"
_chemical_name_systematic
;
bis(Hydrogen tris(pyrazolyl)borato)-(dihydrogen 
bis(pyrazolyl)borato)-samarium(iii) tetrahydrofuran solvate
;
_chemical_melting_point 573.15
_cell_volume   1760.749
_exptl_crystal_colour 'colorless'
_exptl_crystal_density_diffrn 1.5
_exptl_special_details
;
Melts above 573.15K

;
_exptl_crystal_description 'prismatic'
_exptl_crystal_preparation 'n-hexane/THF'
_diffrn_ambient_temperature ?
_diffrn_special_details
;
The study was carried out at room temperature,in the range 283-303K

;
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.032
_refine_ls_wR_factor_gt 0.032
loop_
_citation_database_id_CSD
_citation_special_details
JAQNOE01 "is a reinterpretation of this cif"
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 21'
_symmetry_Int_Tables_number 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,1/2+y,-z
_cell_length_a 10.961(3)
_cell_length_b 15.021(2)
_cell_length_c 10.965(3)
_cell_angle_alpha 90
_cell_angle_beta 102.76(2)
_cell_angle_gamma 90
_cell_formula_units_Z 2
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.21
B 0.83
N 0.68
O 0.68
Sm 1.80
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Sm1 Sm 0.77726(2) 0.1233(6) 0.22270(2)
O1 O 0.749(2) -0.383(2) 0.426(1)
N1 N 0.7203(7) 0.2394(8) 0.0530(8)
N2 N 0.8016(4) 0.2935(7) 0.0114(5)
N3 N 0.9293(4) 0.1165(9) 0.0709(4)
N4 N 0.9757(7) 0.1847(8) 0.0246(7)
N5 N 0.9463(8) 0.2400(8) 0.2804(7)
N6 N 0.9887(4) 0.2939(7) 0.1989(5)
N7 N 0.7012(7) 0.0005(8) 0.0601(8)
N8 N 0.7298(4) -0.0851(7) 0.0816(5)
N9 N 0.6766(6) -0.0105(7) 0.3214(6)
N10 N 0.6991(5) -0.0977(7) 0.3000(5)
N11 N 0.9406(8) 0.0016(8) 0.2990(7)
N12 N 0.9178(5) -0.0855(7) 0.2703(4)
N13 N 0.7906(5) 0.1506(7) 0.4542(5)
N14 N 0.7066(5) 0.2119(7) 0.4772(5)
N15 N 0.5466(5) 0.1503(7) 0.2107(5)
N16 N 0.5245(5) 0.2119(7) 0.2934(5)
C1 C 0.6062(6) 0.2729(8) -0.0063(7)
C2 C 0.6178(8) 0.3450(9) -0.0809(9)
C3 C 0.7449(7) 0.3554(8) -0.0672(8)
C4 C 0.979(1) 0.0411(8) 0.022(1)
C5 C 1.051(1) 0.0663(9) -0.053(1)
C6 C 1.054(1) 0.1583(9) -0.0532(10)
C7 C 1.0062(7) 0.2727(8) 0.3939(6)
C8 C 1.0825(9) 0.3444(9) 0.3846(8)
C9 C 1.0670(7) 0.3545(9) 0.2551(7)
C10 C 0.6594(7) 0.0106(8) -0.0580(6)
C11 C 0.6558(9) -0.0703(9) -0.1161(8)
C12 C 0.6988(8) -0.1281(8) -0.0250(8)
C13 C 0.5990(8) -0.0074(9) 0.4003(8)
C14 C 0.5703(8) -0.0988(9) 0.4280(8)
C15 C 0.6344(7) -0.1511(8) 0.3646(8)
C16 C 1.0583(6) 0.0102(8) 0.3412(7)
C17 C 1.1141(8) -0.0709(9) 0.3435(9)
C18 C 1.0260(8) -0.1288(8) 0.3008(8)
C19 C 0.8406(6) 0.111(1) 0.5621(6)
C20 C 0.7899(7) 0.1502(8) 0.6564(6)
C21 C 0.7090(7) 0.2094(9) 0.5998(7)
C22 C 0.4370(6) 0.112(1) 0.1582(6)
C23 C 0.3418(6) 0.1492(9) 0.2092(7)
C24 C 0.4000(7) 0.2101(9) 0.2902(8)
C25 C 0.780(2) -0.443(2) 0.323(2)
C26 C 0.669(3) -0.440(2) 0.209(2)
C27 C 0.569(2) -0.378(2) 0.242(2)
C28 C 0.619(2) -0.343(2) 0.376(2)
B1 B 0.9440(7) 0.2799(8) 0.0562(7)
B2 B 0.7857(7) -0.1236(8) 0.2135(7)
B3 B 0.6325(10) 0.2680(9) 0.3681(10)
H1 H 0.52650 0.24670 0.00310
H2 H 0.54980 0.37920 -0.13290
H3 H 0.78700 0.39880 -0.10740
H4 H 0.95990 -0.02210 0.04110
H5 H 1.09780 0.02720 -0.10470
H6 H 1.09900 0.19680 -0.09590
H7 H 0.99510 0.24510 0.47320
H8 H 1.13540 0.37170 0.46280
H9 H 1.10490 0.39840 0.21510
H10 H 0.63210 0.06440 -0.09850
H11 H 0.62580 -0.08440 -0.20260
H12 H 0.70740 -0.19120 -0.03760
H13 H 0.56750 0.04580 0.43160
H14 H 0.51690 -0.11730 0.47830
H15 H 0.63480 -0.21530 0.36590
H16 H 1.10020 0.06390 0.36830
H17 H 1.20020 -0.08520 0.37250
H18 H 1.03680 -0.19320 0.29320
H19 H 0.89960 0.06220 0.57210
H20 H 0.81020 0.13510 0.74150
H21 H 0.65790 0.24430 0.63950
H22 H 0.42680 0.06290 0.09750
H23 H 0.25690 0.13360 0.19070
H24 H 0.36080 0.24680 0.34090
H25 H 0.99890 0.32950 0.00100
H26 H 0.79170 -0.20350 0.20800
H27 H 0.58980 0.33040 0.41160
H28 H 0.70620 0.29350 0.29650
H29 H 0.865(2) -0.419(2) 0.296(3)
H30 H 0.795(3) -0.512(2) 0.357(4)
H31 H 0.630(4) -0.507(2) 0.188(3)
H32 H 0.700(4) -0.414(3) 0.127(2)
H33 H 0.481(2) -0.415(3) 0.237(3)
H34 H 0.552(3) -0.322(3) 0.176(3)
H35 H 0.555(3) -0.363(2) 0.436(3)
H36 H 0.625(3) -0.270(2) 0.374(3)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Sm1 N1 2.526 1_555 1_555
O1 C25 1.540 1_555 1_555
N1 N2 1.357 1_555 1_555
N2 C3 1.326 1_555 1_555
N3 Sm1 2.605 1_555 1_555
N4 N3 1.296 1_555 1_555
N5 Sm1 2.528 1_555 1_555
N6 N5 1.361 1_555 1_555
N7 Sm1 2.573 1_555 1_555
N8 N7 1.332 1_555 1_555
N9 Sm1 2.637 1_555 1_555
N10 N9 1.363 1_555 1_555
N11 Sm1 2.566 1_555 1_555
N12 N11 1.356 1_555 1_555
N13 Sm1 2.543 1_555 1_555
N14 N13 1.364 1_555 1_555
N15 Sm1 2.535 1_555 1_555
N16 N15 1.354 1_555 1_555
C1 N1 1.371 1_555 1_555
C2 C1 1.380 1_555 1_555
C3 C2 1.377 1_555 1_555
C4 N3 1.413 1_555 1_555
C5 C4 1.315 1_555 1_555
C6 N4 1.395 1_555 1_555
C7 N5 1.364 1_555 1_555
C8 C7 1.381 1_555 1_555
C9 N6 1.308 1_555 1_555
C10 N7 1.284 1_555 1_555
C11 C10 1.369 1_555 1_555
C12 N8 1.313 1_555 1_555
C13 N9 1.341 1_555 1_555
C14 C13 1.455 1_555 1_555
C15 N10 1.367 1_555 1_555
C16 N11 1.277 1_555 1_555
C17 C16 1.361 1_555 1_555
C18 N12 1.329 1_555 1_555
C19 N13 1.329 1_555 1_555
C20 C19 1.407 1_555 1_555
C21 N14 1.339 1_555 1_555
C22 N15 1.342 1_555 1_555
C23 C22 1.404 1_555 1_555
C24 N16 1.358 1_555 1_555
C25 C26 1.540 1_555 1_555
C26 C27 1.541 1_555 1_555
C27 C28 1.543 1_555 1_555
C28 O1 1.532 1_555 1_555
B1 N2 1.543 1_555 1_555
B2 N8 1.552 1_555 1_555
B3 N14 1.540 1_555 1_555
H1 C1 0.984 1_555 1_555
H2 C2 0.978 1_555 1_555
H3 C3 0.960 1_555 1_555
H4 C4 1.004 1_555 1_555
H5 C5 1.029 1_555 1_555
H6 C6 0.948 1_555 1_555
H7 C7 0.995 1_555 1_555
H8 C8 1.010 1_555 1_555
H9 C9 0.938 1_555 1_555
H10 C10 0.939 1_555 1_555
H11 C11 0.956 1_555 1_555
H12 C12 0.965 1_555 1_555
H13 C13 0.963 1_555 1_555
H14 C14 0.931 1_555 1_555
H15 C15 0.964 1_555 1_555
H16 C16 0.943 1_555 1_555
H17 C17 0.951 1_555 1_555
H18 C18 0.980 1_555 1_555
H19 C19 0.968 1_555 1_555
H20 C20 0.938 1_555 1_555
H21 C21 0.941 1_555 1_555
H22 C22 0.983 1_555 1_555
H23 C23 0.937 1_555 1_555
H24 C24 0.950 1_555 1_555
H25 B1 1.202 1_555 1_555
H26 B2 1.204 1_555 1_555
H27 B3 1.193 1_555 1_555
H28 Sm1 2.842 1_555 1_555
H29 C25 1.099 1_555 1_555
H30 C25 1.101 1_555 1_555
H31 C26 1.098 1_555 1_555
H32 C26 1.101 1_555 1_555
H33 C27 1.104 1_555 1_555
H34 C27 1.098 1_555 1_555
H35 C28 1.104 1_555 1_555
H36 C28 1.099 1_555 1_555
N4 B1 1.529 1_555 1_555
N6 B1 1.547 1_555 1_555
N10 B2 1.533 1_555 1_555
N12 B2 1.554 1_555 1_555
N16 B3 1.534 1_555 1_555
C5 C6 1.382 1_555 1_555
C8 C9 1.401 1_555 1_555
C11 C12 1.329 1_555 1_555
C14 C15 1.345 1_555 1_555
C17 C18 1.307 1_555 1_555
C20 C21 1.311 1_555 1_555
C23 C24 1.335 1_555 1_555
B3 H28 1.302 1_555 1_555
#END

data_CSD_CIF_JITMEF
_audit_creation_date 2008-05-15
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD JITMEF
_database_code_depnum_ccdc_archive 'CCDC 647811'
_chemical_formula_sum 'C69 H73 Cl4 Ir1 N4 O8'
_chemical_formula_moiety
;
C59 H41 Ir1 N4 O2,2(C1 H2 Cl2),2(C4 H10 O1),4(H2 O1)
;
_journal_coden_Cambridge 1367
_journal_volume 18
_journal_year 2008
_journal_page_first 319
_journal_name_full 'Adv.Funct.Mater. '
loop_
_publ_author_name
"Cheuk-Lam Ho"
"Wai-Yeung Wong"
"Zhi-Qiang Gao"
"Chin-Hsin Chen"
"Kok-Wai Cheah"
"Bing Yao"
"Zhiyuan Xie"
"Qi Wang"
"Dongge Ma"
"Lixiang Wang"
"Xiao-Ming Yu"
"Hoi-Sing Kwok"
"Zhenyang Lin"
_chemical_name_systematic
;
(Acetylacetonato)-bis(3-(isoquinolin-1-yl)-9-phenylcarbazol-2-yl)-iridium(iii)
 dichloromethane diethyl ether solvate tetrahydrate
;
_cell_volume   6469.835
_exptl_crystal_colour 'red'
_exptl_crystal_density_diffrn 1.46
_exptl_crystal_description 'block'
_diffrn_ambient_temperature 293
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.0401
_refine_ls_wR_factor_gt 0.0401
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'C 2/c'
_symmetry_Int_Tables_number 15
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2+x,1/2+y,z
3 -x,y,1/2-z
4 1/2-x,1/2+y,1/2-z
5 -x,-y,-z
6 -1/2-x,-1/2-y,-z
7 x,-y,-1/2+z
8 -1/2+x,-1/2-y,-1/2+z
_cell_length_a 20.9757(12)
_cell_length_b 14.9564(9)
_cell_length_c 20.6524(12)
_cell_angle_alpha 90
_cell_angle_beta 93.063(1)
_cell_angle_gamma 90
_cell_formula_units_Z 4
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
Cl 0.99
Ir 1.32
N 0.68
O 0.68
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C 0.86939(18) 0.6459(2) 0.93987(17)
C2 C 0.83058(19) 0.7067(3) 0.97089(18)
H1 H 0.78860 0.71700 0.95610
C3 C 0.8577(2) 0.7511(3) 1.02496(19)
H2 H 0.83340 0.79210 1.04690
C4 C 0.91981(19) 0.7355(3) 1.04635(18)
H3 H 0.93610 0.76500 1.08330
C5 C 0.95877(19) 0.6775(3) 1.01494(18)
H4 H 1.00100 0.66900 1.02960
C6 C 0.93341(18) 0.6320(2) 0.96077(17)
C7 C 0.79469(16) 0.5847(2) 0.85188(17)
C8 C 0.7869(2) 0.5926(3) 0.7855(2)
H5 H 0.82190 0.60630 0.76160
C9 C 0.7285(2) 0.5807(4) 0.7544(2)
H6 H 0.72390 0.58670 0.70960
C10 C 0.6761(2) 0.5598(4) 0.7892(3)
H7 H 0.63640 0.55030 0.76800
C11 C 0.6831(2) 0.5530(4) 0.8557(3)
H8 H 0.64770 0.54020 0.87930
C12 C 0.74157(19) 0.5650(3) 0.8876(2)
H9 H 0.74590 0.56010 0.93250
C13 C 0.95950(15) 0.5703(2) 0.91492(15)
C14 C 0.91055(15) 0.5487(2) 0.86877(15)
C15 C 0.91827(15) 0.4879(2) 0.81973(16)
H10 H 0.88400 0.47220 0.79160
C16 C 0.97887(15) 0.4500(2) 0.81284(15)
C17 C 1.03033(15) 0.4765(2) 0.85729(15)
C18 C 1.01988(15) 0.5323(2) 0.90931(15)
H11 H 1.05270 0.54430 0.94010
C19 C 1.09183(14) 0.4320(2) 0.84566(15)
C20 C 1.15386(16) 0.4547(2) 0.87233(16)
C21 C 1.16856(18) 0.5362(3) 0.90563(19)
H12 H 1.13670 0.57870 0.91000
C22 C 1.2290(2) 0.5528(3) 0.9314(2)
H13 H 1.23770 0.60620 0.95320
C23 C 1.27834(19) 0.4890(3) 0.9248(2)
H14 H 1.31890 0.49950 0.94370
C24 C 1.26635(18) 0.4141(3) 0.8913(2)
H15 H 1.29910 0.37300 0.88690
C25 C 1.20560(16) 0.3956(3) 0.86272(18)
C26 C 1.19335(18) 0.3200(3) 0.8227(2)
H16 H 1.22550 0.27840 0.81700
C27 C 1.13519(16) 0.3081(3) 0.79289(18)
H17 H 1.12900 0.26030 0.76440
C28 C 0.9492(3) 0.1098(4) 0.8564(3)
H18 H 0.93310 0.14660 0.88990
H19 H 0.98320 0.07290 0.87440
H20 H 0.91550 0.07260 0.83830
C29 C 0.9744(2) 0.1688(3) 0.8036(2)
C30 C 1.00000 0.1273(4) 0.75000
C31 C 0.8538(4) 0.3351(6) 0.9235(5)
H21 H 0.89230 0.33420 0.89950
H22 H 0.84880 0.39440 0.94140
C32 C 0.9517(11) 0.2626(10) 0.2018(9)
H23 H 0.92700 0.31050 0.21860
H24 H 0.98900 0.28660 0.18310
H25 H 0.96450 0.22240 0.23640
C33 C 0.9100(9) 0.2101(11) 0.1480(9)
H26 H 0.86810 0.19810 0.16370
H27 H 0.90460 0.24660 0.10930
C34 C 0.9632(9) 0.1193(8) 0.0669(6)
H28 H 1.00930 0.12560 0.06950
H29 H 0.94600 0.16990 0.04230
C35 C 0.9466(7) 0.0344(8) 0.0286(6)
H30 H 0.94180 0.04830 -0.01680
H31 H 0.90730 0.01010 0.04280
H32 H 0.98010 -0.00870 0.03580
Cl1 Cl 0.85861(13) 0.25899(18) 0.98293(14)
Cl2 Cl 0.7825(2) 0.3057(3) 0.86840(18)
Ir1 Ir 1.00000 0.355374(11) 0.75000
N1 N 0.85485(13) 0.5944(2) 0.88422(14)
N2 N 1.08457(15) 0.36419(16) 0.80308(14)
O1 O 0.96977(13) 0.25153(17) 0.81387(13)
O2 O 0.9411(15) 0.1253(10) 0.1321(7)
O3 O 0.1023(13) 0.1993(16) 0.2237(13)
O4 O 0.0475(11) 0.1413(8) 0.1255(10)
H33 H 1.00000 0.076(3) 0.75000
C1B C 1.13061(18) 0.6459(2) 0.56013(17)
C2B C 1.16942(19) 0.7067(3) 0.52911(18)
H1B H 1.21140 0.71700 0.54390
C3B C 1.1423(2) 0.7511(3) 0.47504(19)
H2B H 1.16660 0.79210 0.45310
C4B C 1.08019(19) 0.7355(3) 0.45365(18)
H3B H 1.06390 0.76500 0.41670
C5B C 1.04123(19) 0.6775(3) 0.48506(18)
H4B H 0.99900 0.66900 0.47040
C6B C 1.06659(18) 0.6320(2) 0.53923(17)
C7B C 1.20531(16) 0.5847(2) 0.64812(17)
C8B C 1.2131(2) 0.5926(3) 0.7145(2)
H5B H 1.17810 0.60630 0.73840
C9B C 1.2715(2) 0.5807(4) 0.7456(2)
H6B H 1.27610 0.58670 0.79040
C10B C 1.3239(2) 0.5598(4) 0.7108(3)
H7B H 1.36360 0.55030 0.73200
C11B C 1.3169(2) 0.5530(4) 0.6443(3)
H8B H 1.35230 0.54020 0.62070
C12B C 1.25843(19) 0.5650(3) 0.6124(2)
H9B H 1.25410 0.56010 0.56750
C13B C 1.04050(15) 0.5703(2) 0.58508(15)
C14B C 1.08945(15) 0.5487(2) 0.63123(15)
C15B C 1.08173(15) 0.4879(2) 0.68027(16)
H10B H 1.11600 0.47220 0.70840
C16B C 1.02113(15) 0.4500(2) 0.68716(15)
C17B C 0.96967(15) 0.4765(2) 0.64271(15)
C18B C 0.98012(15) 0.5323(2) 0.59069(15)
H11B H 0.94730 0.54430 0.55990
C19B C 0.90817(14) 0.4320(2) 0.65434(15)
C20B C 0.84614(16) 0.4547(2) 0.62767(16)
C21B C 0.83144(18) 0.5362(3) 0.59437(19)
H12B H 0.86330 0.57870 0.59000
C22B C 0.7710(2) 0.5528(3) 0.5686(2)
H13B H 0.76230 0.60620 0.54680
C23B C 0.72166(19) 0.4890(3) 0.5752(2)
H14B H 0.68110 0.49950 0.55630
C24B C 0.73365(18) 0.4141(3) 0.6087(2)
H15B H 0.70090 0.37300 0.61310
C25B C 0.79440(16) 0.3956(3) 0.63728(18)
C26B C 0.80665(18) 0.3200(3) 0.6773(2)
H16B H 0.77450 0.27840 0.68300
C27B C 0.86481(16) 0.3081(3) 0.70711(18)
H17B H 0.87100 0.26030 0.73560
C28B C 1.0508(3) 0.1098(4) 0.6436(3)
H18B H 1.06690 0.14660 0.61010
H19B H 1.01680 0.07290 0.62560
H20B H 1.08450 0.07260 0.66170
C29B C 1.0256(2) 0.1688(3) 0.6964(2)
N1B N 1.14515(13) 0.5944(2) 0.61578(14)
N2B N 0.91543(15) 0.36419(16) 0.69692(14)
O1B O 1.03023(13) 0.25153(17) 0.68613(13)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
C1 C2 1.398 1_555 1_555
C2 H1 0.929 1_555 1_555
C3 C2 1.394 1_555 1_555
H2 C3 0.930 1_555 1_555
C4 C3 1.373 1_555 1_555
H3 C4 0.931 1_555 1_555
C5 C4 1.378 1_555 1_555
H4 C5 0.929 1_555 1_555
C6 C1 1.404 1_555 1_555
C7 C8 1.377 1_555 1_555
C8 H5 0.929 1_555 1_555
C9 C8 1.364 1_555 1_555
H6 C9 0.929 1_555 1_555
C10 C9 1.381 1_555 1_555
H7 C10 0.931 1_555 1_555
C11 C10 1.377 1_555 1_555
H8 C11 0.930 1_555 1_555
C12 C7 1.400 1_555 1_555
H9 C12 0.930 1_555 1_555
C13 C6 1.450 1_555 1_555
C14 C13 1.401 1_555 1_555
C15 C14 1.377 1_555 1_555
H10 C15 0.930 1_555 1_555
C16 C15 1.406 1_555 1_555
C17 C16 1.435 1_555 1_555
C18 C13 1.399 1_555 1_555
H11 C18 0.929 1_555 1_555
C19 C17 1.483 1_555 1_555
C20 C19 1.427 1_555 1_555
C21 C20 1.425 1_555 1_555
H12 C21 0.930 1_555 1_555
C22 C21 1.371 1_555 1_555
H13 C22 0.930 1_555 1_555
C23 C22 1.420 1_555 1_555
H14 C23 0.930 1_555 1_555
C24 C23 1.334 1_555 1_555
H15 C24 0.930 1_555 1_555
C25 C20 1.422 1_555 1_555
C26 C25 1.416 1_555 1_555
H16 C26 0.930 1_555 1_555
C27 C26 1.349 1_555 1_555
H17 C27 0.931 1_555 1_555
C28 H18 0.959 1_555 1_555
H19 C28 0.961 1_555 1_555
H20 C28 0.960 1_555 1_555
C29 C28 1.519 1_555 1_555
C30 C29 1.401 1_555 1_555
C31 H21 0.970 1_555 1_555
H22 C31 0.969 1_555 1_555
C32 H23 0.960 1_555 1_555
H24 C32 0.960 1_555 1_555
H25 C32 0.961 1_555 1_555
C33 C32 1.585 1_555 1_555
H26 C33 0.970 1_555 1_555
H27 C33 0.970 1_555 1_555
C34 H28 0.970 1_555 1_555
H29 C34 0.970 1_555 1_555
C35 C34 1.526 1_555 1_555
H30 C35 0.960 1_555 1_555
H31 C35 0.961 1_555 1_555
H32 C35 0.959 1_555 1_555
Cl1 C31 1.673 1_555 1_555
Cl2 C31 1.882 1_555 1_555
Ir1 C16 1.986 1_555 1_555
N1 C1 1.403 1_555 1_555
N2 C19 1.346 1_555 1_555
O1 C29 1.260 1_555 1_555
O2 C33 1.471 1_555 1_555
H33 C30 0.767 1_555 1_555
C1B C2B 1.398 1_555 1_555
C2B H1B 0.929 1_555 1_555
C3B C2B 1.394 1_555 1_555
H2B C3B 0.930 1_555 1_555
C4B C3B 1.373 1_555 1_555
H3B C4B 0.931 1_555 1_555
C5B C4B 1.378 1_555 1_555
H4B C5B 0.929 1_555 1_555
C6B C1B 1.404 1_555 1_555
C7B C8B 1.377 1_555 1_555
C8B H5B 0.929 1_555 1_555
C9B C8B 1.364 1_555 1_555
H6B C9B 0.929 1_555 1_555
C10B C9B 1.381 1_555 1_555
H7B C10B 0.931 1_555 1_555
C11B C10B 1.377 1_555 1_555
H8B C11B 0.930 1_555 1_555
C12B C7B 1.400 1_555 1_555
H9B C12B 0.930 1_555 1_555
C13B C6B 1.450 1_555 1_555
C14B C13B 1.401 1_555 1_555
C15B C14B 1.377 1_555 1_555
H10B C15B 0.930 1_555 1_555
C16B Ir1 1.986 1_555 1_555
C17B C16B 1.435 1_555 1_555
C18B C13B 1.399 1_555 1_555
H11B C18B 0.929 1_555 1_555
C19B C17B 1.483 1_555 1_555
C20B C19B 1.427 1_555 1_555
C21B C20B 1.425 1_555 1_555
H12B C21B 0.930 1_555 1_555
C22B C21B 1.371 1_555 1_555
H13B C22B 0.930 1_555 1_555
C23B C22B 1.420 1_555 1_555
H14B C23B 0.930 1_555 1_555
C24B C23B 1.334 1_555 1_555
H15B C24B 0.930 1_555 1_555
C25B C20B 1.422 1_555 1_555
C26B C25B 1.416 1_555 1_555
H16B C26B 0.930 1_555 1_555
C27B C26B 1.349 1_555 1_555
H17B C27B 0.931 1_555 1_555
C28B H18B 0.959 1_555 1_555
H19B C28B 0.961 1_555 1_555
H20B C28B 0.960 1_555 1_555
C29B C30 1.401 1_555 1_555
N1B C1B 1.403 1_555 1_555
N2B Ir1 2.039 1_555 1_555
O1B Ir1 2.155 1_555 1_555
C5 C6 1.391 1_555 1_555
C7 N1 1.403 1_555 1_555
C11 C12 1.373 1_555 1_555
C14 N1 1.405 1_555 1_555
C17 C18 1.387 1_555 1_555
C24 C25 1.403 1_555 1_555
C27 N2 1.378 1_555 1_555
C34 O2 1.450 1_555 1_555
Ir1 N2 2.039 1_555 1_555
Ir1 O1 2.155 1_555 1_555
C5B C6B 1.391 1_555 1_555
C7B N1B 1.403 1_555 1_555
C11B C12B 1.373 1_555 1_555
C14B N1B 1.405 1_555 1_555
C15B C16B 1.406 1_555 1_555
C17B C18B 1.387 1_555 1_555
C19B N2B 1.346 1_555 1_555
C24B C25B 1.403 1_555 1_555
C27B N2B 1.378 1_555 1_555
C28B C29B 1.519 1_555 1_555
C29B O1B 1.260 1_555 1_555
#END

data_CSD_CIF_JOBVUS
_audit_creation_date 2008-09-29
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD JOBVUS
_database_code_depnum_ccdc_archive 'CCDC 662320'
_chemical_formula_sum 'C20 H29 Br4 Mo2 N3 O8'
_chemical_formula_moiety
;
3(C5 H6 N1 1+),C2 H3 Br4 Mo2 O7 3-,C3 H8 O1
;
_journal_coden_Cambridge 9
_journal_volume 47
_journal_year 2008
_journal_page_first 3625
_journal_name_full 'Inorg.Chem. '
loop_
_publ_author_name
"B.Modec"
"D.Dolenc"
"M.Kasunic"
_chemical_name_systematic
;
tris(Pyridinium) 
(μ₂-hydroxyacetato)-bis(μ₂-oxo)-tetrabromo-dioxo-di-molybdenum(v) 
isopropanol solvate
;
_chemical_name_common
;
tris(Pyridinium) 
(mu!2$-glycolato)-bis(mu!2$-oxo)-tetrabromo-dioxo-di-molybdenum(v) 
isopropanol solvate
;
_cell_volume   2903.456
_exptl_crystal_colour 'orange'
_exptl_crystal_density_diffrn 2.176
_exptl_special_details
;
isotypic with the Cl analogue

;
_exptl_crystal_description 'block'
_diffrn_ambient_temperature 150
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.04
_refine_ls_wR_factor_gt 0.04
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 21/c'
_symmetry_Int_Tables_number 14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,1/2+y,1/2-z
3 -x,-y,-z
4 x,-1/2-y,-1/2+z
_cell_length_a 16.6351(2)
_cell_length_b 7.1047(1)
_cell_length_c 25.0450(3)
_cell_angle_alpha 90
_cell_angle_beta 101.2174(5)
_cell_angle_gamma 90
_cell_formula_units_Z 4
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
Br 1.21
Mo 1.37
N 0.68
O 0.68
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Mo1 Mo 0.75954(3) 0.12472(6) 0.581083(15)
Mo2 Mo 0.76715(2) 0.11163(5) 0.684911(15)
Br1 Br 0.87314(4) 0.13710(7) 0.52166(2)
Br2 Br 0.66296(4) -0.02348(9) 0.49814(2)
Br3 Br 0.88968(3) 0.11379(8) 0.766607(19)
Br4 Br 0.67811(3) -0.05998(8) 0.74564(2)
O1 O 0.7282(2) 0.3468(5) 0.56719(14)
O2 O 0.7362(2) 0.3305(5) 0.69768(14)
O3 O 0.8505(2) 0.1510(5) 0.64185(12)
O4 O 0.68394(19) 0.0242(5) 0.62368(13)
O5 O 0.8115(2) -0.1870(5) 0.59135(13)
O6 O 0.8130(2) -0.1945(5) 0.68085(13)
O7 O 0.9210(2) -0.4743(5) 0.59936(14)
H1 H 0.88130 -0.50950 0.57690
N1 N 0.5823(3) 0.7373(6) 0.60100(18)
H2 H 0.61360 0.83370 0.60900
N2 N 0.1688(3) 0.3575(6) 0.50714(17)
H3 H 0.16440 0.31050 0.47510
N3 N 0.1477(3) 0.1287(6) 0.71375(18)
H4 H 0.16660 0.17960 0.74480
C1 C 0.8347(3) -0.2557(6) 0.63810(18)
C2 C 0.8953(3) -0.4171(7) 0.6468(2)
H5 H 0.94300 -0.37960 0.67360
H6 H 0.87030 -0.52350 0.66160
C3 C 0.6071(3) 0.5720(8) 0.6225(2)
H7 H 0.65790 0.56140 0.64560
C4 C 0.5583(4) 0.4166(8) 0.6107(3)
H8 H 0.57520 0.30050 0.62610
C5 C 0.4834(4) 0.4344(8) 0.5758(3)
H9 H 0.44950 0.33030 0.56710
C6 C 0.4598(4) 0.6084(9) 0.5540(3)
H10 H 0.40970 0.62280 0.53040
C7 C 0.5100(4) 0.7587(9) 0.5673(2)
H11 H 0.49410 0.87660 0.55290
C8 C 0.1022(3) 0.3662(8) 0.5294(3)
H12 H 0.05210 0.32260 0.51030
C9 C 0.1081(4) 0.4394(8) 0.5806(3)
H13 H 0.06200 0.44870 0.59640
C10 C 0.1836(4) 0.4991(8) 0.6084(2)
H14 H 0.18920 0.54440 0.64380
C11 C 0.2497(4) 0.4919(9) 0.5843(2)
H15 H 0.30030 0.53600 0.60250
C12 C 0.2416(3) 0.4188(8) 0.5326(2)
H16 H 0.28670 0.41240 0.51570
C13 C 0.2001(4) 0.0602(8) 0.6855(2)
H17 H 0.25600 0.06600 0.69970
C14 C 0.1734(4) -0.0187(8) 0.6359(2)
H18 H 0.21040 -0.06330 0.61550
C15 C 0.0900(4) -0.0316(8) 0.6163(2)
H19 H 0.07040 -0.08740 0.58270
C16 C 0.0352(3) 0.0390(8) 0.6468(2)
H20 H -0.02100 0.02980 0.63400
C17 C 0.0656(2) 0.1227(5) 0.69615(14)
H21 H 0.03040 0.17390 0.71690
O8 O 0.4348(2) 0.0509(5) 0.65470(14)
H22 H 0.39400 0.11560 0.65450
C18 C 0.4311(2) -0.1358(5) 0.69231(14)
H23 H 0.47180 -0.22910 0.68640
C19 C 0.4451(2) -0.0763(5) 0.75070(14)
H24 H 0.41920 0.04300 0.75350
H25 H 0.50290 -0.06500 0.76460
H26 H 0.42240 -0.16860 0.77150
C20 C 0.3511(2) -0.2054(5) 0.67491(14)
H27 H 0.33030 -0.24990 0.70580
H28 H 0.35190 -0.30720 0.64980
H29 H 0.31640 -0.10660 0.65720
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Mo1 Mo2 2.580 1_555 1_555
Mo2 Br3 2.592 1_555 1_555
Br1 Mo1 2.624 1_555 1_555
Br2 Mo1 2.590 1_555 1_555
Br4 Mo2 2.621 1_555 1_555
O1 Mo1 1.677 1_555 1_555
O2 Mo2 1.688 1_555 1_555
O3 Mo1 1.935 1_555 1_555
O4 Mo1 1.937 1_555 1_555
O5 Mo1 2.373 1_555 1_555
O6 Mo2 2.314 1_555 1_555
O7 H1 0.819 1_555 1_555
N1 H2 0.860 1_555 1_555
N2 H3 0.859 1_555 1_555
N3 H4 0.860 1_555 1_555
C1 O5 1.258 1_555 1_555
C2 O7 1.399 1_555 1_555
H5 C2 0.972 1_555 1_555
H6 C2 0.970 1_555 1_555
C3 N1 1.324 1_555 1_555
H7 C3 0.930 1_555 1_555
C4 C3 1.368 1_555 1_555
H8 C4 0.931 1_555 1_555
C5 C4 1.382 1_555 1_555
H9 C5 0.930 1_555 1_555
C6 C5 1.377 1_555 1_555
H10 C6 0.929 1_555 1_555
C7 N1 1.337 1_555 1_555
H11 C7 0.930 1_555 1_555
C8 N2 1.335 1_555 1_555
H12 C8 0.930 1_555 1_555
C9 C8 1.369 1_555 1_555
H13 C9 0.931 1_555 1_555
C10 C9 1.379 1_555 1_555
H14 C10 0.931 1_555 1_555
C11 C10 1.354 1_555 1_555
H15 C11 0.930 1_555 1_555
C12 N2 1.328 1_555 1_555
H16 C12 0.931 1_555 1_555
C13 N3 1.318 1_555 1_555
H17 C13 0.930 1_555 1_555
C14 C13 1.356 1_555 1_555
H18 C14 0.929 1_555 1_555
C15 C14 1.382 1_555 1_555
H19 C15 0.930 1_555 1_555
C16 C15 1.392 1_555 1_555
H20 C16 0.930 1_555 1_555
C17 N3 1.352 1_555 1_555
H21 C17 0.929 1_555 1_555
O8 H22 0.819 1_555 1_555
C18 O8 1.635 1_555 1_555
H23 C18 0.979 1_555 1_555
C19 C18 1.496 1_555 1_555
H24 C19 0.960 1_555 1_555
H25 C19 0.960 1_555 1_555
H26 C19 0.959 1_555 1_555
C20 C18 1.407 1_555 1_555
H27 C20 0.960 1_555 1_555
H28 C20 0.960 1_555 1_555
H29 C20 0.961 1_555 1_555
Mo2 O3 1.935 1_555 1_555
Mo2 O4 1.956 1_555 1_555
O6 C1 1.271 1_555 1_555
C1 C2 1.514 1_555 1_555
C6 C7 1.357 1_555 1_555
C11 C12 1.377 1_555 1_555
C16 C17 1.376 1_555 1_555
#END

data_CSD_CIF_JOCZUW02
_audit_creation_date 2011-08-29
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD JOCZUW02
_database_code_depnum_ccdc_archive 'CCDC 730051'
_chemical_formula_sum 'C28 H31 Mn1 N4 O4'
_chemical_formula_moiety
;
C27 H27 Mn1 N4 O3,C1 H4 O1
;
_journal_coden_Cambridge 1185
_journal_volume 26
_journal_year 2010
_journal_page_first 687
_journal_name_full 'Chem.Res.Chin.Univ. '
loop_
_publ_author_name
"Hai-yan Zhao"
"Jing Li"
"Yong-heng Xing"
"Zhi-feng Pu"
"Feng-ying Bai"
"Mao-fa Ge"
"Shu-yun Niu"
_chemical_name_systematic
;
(2,2',2''-(Nitrilotris(ethane-2,1-diylnitrilomethylylidene))triphenolato)-mang
anese(iii) methanol solvate
;
_cell_volume   2607.854
_exptl_crystal_colour 'blue violet'
_exptl_crystal_density_diffrn 1.384
_exptl_crystal_description 'block'
_diffrn_ambient_temperature 293
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.0493
_refine_ls_wR_factor_gt 0.0493
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 21/n'
_symmetry_Int_Tables_number 14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2-x,1/2+y,1/2-z
3 -x,-y,-z
4 -1/2+x,-1/2-y,-1/2+z
_cell_length_a 10.8201(12)
_cell_length_b 14.8284(16)
_cell_length_c 16.3194(17)
_cell_angle_alpha 90
_cell_angle_beta 95.135(2)
_cell_angle_gamma 90
_cell_formula_units_Z 4
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
Mn 1.61
N 0.68
O 0.68
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Mn1 Mn 0.58502(4) 0.20038(3) 0.90928(3)
C1 C 0.8173(3) 0.0783(3) 1.0501(2)
H1 H 0.80440 0.09350 1.10650
H2 H 0.88300 0.03370 1.05110
C2 C 0.6991(3) 0.0390(2) 1.0079(2)
H3 H 0.71330 0.01950 0.95280
H4 H 0.67360 -0.01290 1.03830
C3 C 0.5308(3) 0.1091(2) 1.0635(2)
H5 H 0.54910 0.06580 1.10400
C4 C 0.4295(3) 0.1673(2) 1.0761(2)
C5 C 0.3673(4) 0.1549(3) 1.1477(2)
H6 H 0.39740 0.11320 1.18710
C6 C 0.2636(4) 0.2033(3) 1.1597(3)
H7 H 0.22300 0.19450 1.20700
C7 C 0.2190(4) 0.2657(3) 1.1014(3)
H8 H 0.14810 0.29860 1.10970
C8 C 0.2779(3) 0.2796(2) 1.0314(2)
H9 H 0.24550 0.32150 0.99290
C9 C 0.3852(3) 0.2322(2) 1.0168(2)
C10 C 0.8788(4) 0.2396(3) 1.0527(3)
H10 H 0.92970 0.27870 1.02190
H11 H 0.92520 0.22570 1.10480
C11 C 0.7607(4) 0.2884(2) 1.0685(2)
H12 H 0.71210 0.25100 1.10230
H13 H 0.78100 0.34380 1.09820
C12 C 0.6609(3) 0.3921(2) 0.9773(2)
H14 H 0.69010 0.43320 1.01740
C13 C 0.5897(3) 0.4277(2) 0.90563(18)
C14 C 0.5627(3) 0.5205(2) 0.9051(2)
H15 H 0.58740 0.55450 0.95160
C15 C 0.5017(3) 0.5623(2) 0.8392(2)
H16 H 0.48410 0.62360 0.84120
C16 C 0.4666(3) 0.5132(3) 0.7699(2)
H17 H 0.42570 0.54160 0.72430
C17 C 0.4915(3) 0.4221(2) 0.7672(2)
H18 H 0.46730 0.38970 0.71970
C18 C 0.5529(3) 0.3774(2) 0.83522(18)
C19 C 0.9202(4) 0.1431(3) 0.9323(3)
H19 H 0.92640 0.07890 0.92180
H20 H 1.00360 0.16730 0.94100
C20 C 0.8526(3) 0.1881(3) 0.8595(2)
H21 H 0.84680 0.25230 0.87000
H22 H 0.89870 0.18000 0.81170
C21 C 0.7098(3) 0.1025(2) 0.7765(2)
H23 H 0.77970 0.09380 0.74810
C22 C 0.5987(4) 0.0607(2) 0.7408(2)
C23 C 0.6076(5) 0.0123(3) 0.6668(2)
H24 H 0.68360 0.00910 0.64440
C24 C 0.5063(6) -0.0301(3) 0.6275(3)
H25 H 0.51370 -0.06240 0.57930
C25 C 0.3934(5) -0.0245(3) 0.6601(3)
H26 H 0.32430 -0.05220 0.63310
C26 C 0.3819(4) 0.0215(2) 0.7319(2)
H27 H 0.30490 0.02370 0.75300
C27 C 0.4834(3) 0.0653(2) 0.7744(2)
N1 N 0.8538(3) 0.1579(3) 1.0076(2)
N2 N 0.6003(2) 0.10842(17) 1.00370(15)
N3 N 0.6875(3) 0.30920(18) 0.99062(16)
N4 N 0.7271(3) 0.15051(19) 0.84228(18)
O1 O 0.4392(2) 0.24873(14) 0.95015(13)
O2 O 0.5768(2) 0.29038(14) 0.82686(12)
O3 O 0.4701(2) 0.10660(14) 0.84330(13)
C28 C 0.2168(3) 0.1587(3) 0.8462(2)
H28 H 0.30280 0.14990 0.86440
H29 H 0.18840 0.10980 0.81070
H30 H 0.16890 0.16040 0.89290
O4 O 0.2028(5) 0.2382(5) 0.8041(4)
H31 H 0.26860 0.25170 0.78600
H32? H 0.901(4) 0.136(4) 0.983(3)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Mn1 N2 2.053 1_555 1_555
C1 H1 0.970 1_555 1_555
H2 C1 0.970 1_555 1_555
C2 C1 1.514 1_555 1_555
H3 C2 0.970 1_555 1_555
H4 C2 0.969 1_555 1_555
C3 H5 0.930 1_555 1_555
C4 C3 1.424 1_555 1_555
C5 C4 1.412 1_555 1_555
H6 C5 0.930 1_555 1_555
C6 C5 1.361 1_555 1_555
H7 C6 0.931 1_555 1_555
C7 C6 1.383 1_555 1_555
H8 C7 0.929 1_555 1_555
C8 C7 1.373 1_555 1_555
H9 C8 0.930 1_555 1_555
C9 C4 1.418 1_555 1_555
C10 H10 0.970 1_555 1_555
H11 C10 0.970 1_555 1_555
C11 C10 1.511 1_555 1_555
H12 C11 0.970 1_555 1_555
H13 C11 0.969 1_555 1_555
C12 H14 0.929 1_555 1_555
C13 C12 1.442 1_555 1_555
C14 C13 1.407 1_555 1_555
H15 C14 0.930 1_555 1_555
C15 C14 1.360 1_555 1_555
H16 C15 0.930 1_555 1_555
C16 C15 1.370 1_555 1_555
H17 C16 0.932 1_555 1_555
C17 C16 1.379 1_555 1_555
H18 C17 0.929 1_555 1_555
C18 C13 1.398 1_555 1_555
C19 H19 0.971 1_555 1_555
H20 C19 0.970 1_555 1_555
C20 C19 1.495 1_555 1_555
H21 C20 0.970 1_555 1_555
H22 C20 0.970 1_555 1_555
C21 H23 0.931 1_555 1_555
C22 C21 1.429 1_555 1_555
C23 C22 1.415 1_555 1_555
H24 C23 0.931 1_555 1_555
C24 C23 1.372 1_555 1_555
H25 C24 0.930 1_555 1_555
C25 C24 1.378 1_555 1_555
H26 C25 0.929 1_555 1_555
C26 C25 1.371 1_555 1_555
H27 C26 0.930 1_555 1_555
C27 C22 1.409 1_555 1_555
N1 C1 1.442 1_555 1_555
N2 C2 1.481 1_555 1_555
N3 Mn1 2.309 1_555 1_555
N4 Mn1 2.099 1_555 1_555
O1 Mn1 1.907 1_555 1_555
O2 Mn1 1.891 1_555 1_555
O3 Mn1 2.098 1_555 1_555
C28 H28 0.960 1_555 1_555
H29 C28 0.961 1_555 1_555
H30 C28 0.960 1_555 1_555
O4 C28 1.366 1_555 1_555
H31 O4 0.820 1_555 1_555
C3 N2 1.284 1_555 1_555
C8 C9 1.396 1_555 1_555
C9 O1 1.303 1_555 1_555
C10 N1 1.431 1_555 1_555
C11 N3 1.469 1_555 1_555
C12 N3 1.277 1_555 1_555
C17 C18 1.407 1_555 1_555
C18 O2 1.325 1_555 1_555
C19 N1 1.494 1_555 1_555
C20 N4 1.471 1_555 1_555
C21 N4 1.288 1_555 1_555
C26 C27 1.405 1_555 1_555
C27 O3 1.300 1_555 1_555
#END

data_CSD_CIF_JOKNAY
_audit_creation_date 1992-10-02
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD JOKNAY
_chemical_formula_sum 'C28 H41 N1 O10'
_chemical_formula_moiety
;
C24 H33 N1 O3,C4 H6 O6,H2 O1
;
_journal_coden_Cambridge 10
_journal_volume 74
_journal_year 1991
_journal_page_first 1757
_journal_name_full 'Helv.Chim.Acta '
loop_
_publ_author_name
"D.Descours"
"D.Festal"
"J.-M.Leger"
"A.Carpy"
_chemical_name_systematic
;
(2S,2'R) (-) 2-(Diethylamino)ethyl 
2((naphth-1-yl)methyl)-3-(tetrahydrofuran-2-yl)propanoate tartaric acid 
monohydrate
;
_chemical_melting_point 380.15
_cell_volume   2835.252
_exptl_crystal_density_diffrn 1.29
_exptl_special_details
;
Melting point range 380.15-382.15K

;
_diffrn_ambient_temperature ?
_diffrn_special_details
;
The study was carried out at room temperature,in the range 283-303K

;
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.05
_refine_ls_wR_factor_gt 0.05
_symmetry_cell_setting orthorhombic
_symmetry_space_group_name_H-M 'P 21 21 21'
_symmetry_Int_Tables_number 19
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2+x,1/2-y,-z
3 -x,1/2+y,1/2-z
4 1/2-x,-y,1/2+z
_cell_length_a 35.700(5)
_cell_length_b 10.432(1)
_cell_length_c 7.613(1)
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
N 0.68
O 0.68
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C 0.6901(2) 0.6680(8) 0.3695(12)
C2 C 0.6738(2) 0.6974(9) 0.2093(11)
C3 C 0.6526(2) 0.6073(10) 0.1158(13)
C4 C 0.6465(2) 0.4837(10) 0.1774(13)
C5 C 0.6623(2) 0.4533(8) 0.3505(13)
C6 C 0.6569(2) 0.3286(9) 0.4258(14)
C7 C 0.6710(3) 0.2996(9) 0.5861(14)
C8 C 0.6918(3) 0.3890(9) 0.6802(13)
C9 C 0.6986(2) 0.5108(8) 0.6137(12)
C10 C 0.6840(2) 0.5438(7) 0.4435(12)
C11 C 0.7152(2) 0.7659(8) 0.4639(12)
C12 C 0.6955(2) 0.8382(7) 0.6151(11)
C13 C 0.7236(2) 0.9310(8) 0.7005(11)
C14 C 0.7129(2) 0.9711(9) 0.8858(12)
O1 O 0.6758(1) 1.0268(6) 0.8831(8)
C15 C 0.6719(2) 1.1139(9) 1.0269(12)
C16 C 0.7116(3) 1.1451(10) 1.0908(14)
C17 C 0.7365(2) 1.0785(12) 0.9652(15)
C18 C 0.6630(2) 0.9112(7) 0.5372(11)
O2 O 0.6663(1) 1.0022(5) 0.4394(8)
O3 O 0.6298(1) 0.8612(4) 0.5794(7)
C19 C 0.5980(2) 0.9247(8) 0.4941(13)
C20 C 0.5629(2) 0.8513(7) 0.5481(12)
N1 N 0.5570(1) 0.7224(6) 0.4656(8)
C21 C 0.5565(2) 0.7334(9) 0.2666(11)
C22 C 0.5410(3) 0.6116(9) 0.1843(13)
C23 C 0.5848(2) 0.6201(7) 0.5213(11)
C24 C 0.5840(3) 0.5981(8) 0.7176(12)
O4 O 0.4933(1) 0.6862(6) 0.6389(7)
C25 C 0.4598(2) 0.7148(8) 0.6598(10)
O5 O 0.4362(1) 0.7374(6) 0.5413(7)
C26 C 0.4455(2) 0.7234(8) 0.8475(10)
O6 O 0.4068(1) 0.7508(6) 0.8498(7)
C27 C 0.4675(2) 0.8262(7) 0.9461(10)
O7 O 0.4649(1) 0.9444(5) 0.8569(8)
C28 C 0.4539(2) 0.8381(8) 1.1353(11)
O8 O 0.4416(3) 0.9356(7) 1.1926(9)
O9 O 0.4556(2) 0.7336(5) 1.2251(7)
O10 O 0.1028(2) 0.6013(6) 0.0354(9)
H1 H 0.678(2) 0.784(8) 0.166(11)
H2 H 0.640(2) 0.634(7) 0.006(10)
H3 H 0.632(2) 0.423(7) 0.112(11)
H4 H 0.642(2) 0.267(8) 0.356(10)
H5 H 0.667(2) 0.215(8) 0.634(11)
H6 H 0.701(2) 0.366(7) 0.813(11)
H7 H 0.714(2) 0.576(7) 0.679(11)
H8 H 0.724(2) 0.833(7) 0.373(10)
H9 H 0.737(2) 0.720(7) 0.51(1)
H10 H 0.688(2) 0.775(7) 0.701(10)
H11 H 0.726(2) 1.005(7) 0.629(9)
H12 H 0.749(2) 0.892(7) 0.702(10)
H13 H 0.713(2) 0.889(7) 0.960(11)
H14 H 0.657(2) 1.069(7) 1.120(11)
H15 H 0.660(2) 1.192(7) 0.989(10)
H16 H 0.717(2) 1.102(8) 1.209(13)
H17 H 0.716(2) 1.235(7) 1.087(10)
H18 H 0.758(2) 1.037(7) 1.019(12)
H19 H 0.745(2) 1.139(8) 0.870(12)
H20 H 0.603(2) 0.917(6) 0.363(10)
H21 H 0.595(2) 1.019(7) 0.545(11)
H22 H 0.540(2) 0.899(7) 0.524(10)
H23 H 0.563(2) 0.837(7) 0.678(10)
H24? H 0.533(2) 0.691(8) 0.505(11)
H25 H 0.583(2) 0.751(7) 0.22(1)
H26 H 0.540(2) 0.809(7) 0.238(10)
H27 H 0.516(2) 0.596(7) 0.215(10)
H28 H 0.540(2) 0.621(7) 0.062(10)
H29? H 0.556(2) 0.535(7) 0.215(11)
H30 H 0.612(2) 0.644(6) 0.48(1)
H31 H 0.578(2) 0.538(7) 0.463(10)
H32 H 0.602(2) 0.528(7) 0.754(11)
H33 H 0.557(2) 0.573(7) 0.752(10)
H34 H 0.590(2) 0.673(8) 0.786(10)
H35 H 0.448(2) 0.638(7) 0.913(10)
H36 H 0.395(2) 0.750(8) 0.728(11)
H37 H 0.495(2) 0.798(6) 0.942(9)
H38 H 0.452(2) 1.012(8) 0.892(11)
H39 H 0.450(2) 0.744(8) 1.366(11)
H40 H 0.127(2) 0.567(7) 0.067(11)
H41 H 0.092(2) 0.546(7) 0.006(11)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
C1 C2 1.386 1_555 1_555
C2 C3 1.401 1_555 1_555
C3 C4 1.389 1_555 1_555
C4 C5 1.468 1_555 1_555
C5 C6 1.435 1_555 1_555
C6 C7 1.354 1_555 1_555
C7 C8 1.391 1_555 1_555
C8 C9 1.389 1_555 1_555
C9 C10 1.438 1_555 1_555
C10 C1 1.430 1_555 1_555
C11 C1 1.537 1_555 1_555
C12 C11 1.545 1_555 1_555
C13 C12 1.538 1_555 1_555
C14 C13 1.520 1_555 1_555
O1 C14 1.446 1_555 1_555
C15 O1 1.429 1_555 1_555
C16 C15 1.533 1_555 1_555
C17 C14 1.527 1_555 1_555
C18 C12 1.509 1_555 1_555
O2 C18 1.212 1_555 1_555
O3 C18 1.334 1_555 1_555
C19 O3 1.466 1_555 1_555
C20 C19 1.525 1_555 1_555
N1 C20 1.499 1_555 1_555
C21 N1 1.519 1_555 1_555
C22 C21 1.521 1_555 1_555
C23 N1 1.518 1_555 1_555
C24 C23 1.512 1_555 1_555
O4 C25 1.243 1_555 1_555
C25 O5 1.257 1_555 1_555
C26 C25 1.520 1_555 1_555
O6 C26 1.411 1_555 1_555
C27 C26 1.527 1_555 1_555
O7 C27 1.411 1_555 1_555
C28 C27 1.525 1_555 1_555
O8 C28 1.191 1_555 1_555
O9 C28 1.288 1_555 1_555
O10 H40 0.966 1_555 1_555
H1 C2 0.973 1_555 1_555
H2 C3 0.989 1_555 1_555
H3 C4 0.958 1_555 1_555
H4 C6 0.989 1_555 1_555
H5 C7 0.966 1_555 1_555
H6 C8 1.090 1_555 1_555
H7 C9 1.006 1_555 1_555
H8 C11 1.033 1_555 1_555
H9 C11 0.979 1_555 1_555
H10 C12 0.966 1_555 1_555
H11 C13 0.948 1_555 1_555
H12 C13 0.994 1_555 1_555
H13 C14 1.026 1_555 1_555
H14 C15 1.002 1_555 1_555
H15 C15 0.963 1_555 1_555
H16 C16 1.024 1_555 1_555
H17 C16 0.951 1_555 1_555
H18 C17 0.972 1_555 1_555
H19 C17 1.008 1_555 1_555
H20 C19 1.017 1_555 1_555
H21 C19 1.063 1_555 1_555
H22 C20 0.974 1_555 1_555
H23 C20 1.000 1_555 1_555
H25 C21 1.027 1_555 1_555
H26 C21 1.008 1_555 1_555
H27 C22 0.937 1_555 1_555
H28 C22 0.937 1_555 1_555
H30 C23 1.051 1_555 1_555
H31 C23 0.995 1_555 1_555
H32 C24 1.012 1_555 1_555
H33 C24 1.033 1_555 1_555
H34 C24 0.963 1_555 1_555
H35 C26 1.025 1_555 1_555
H36 O6 1.019 1_555 1_555
H37 C27 1.025 1_555 1_555
H38 O7 0.884 1_555 1_555
H39 O9 1.097 1_555 1_555
H41 O10 0.729 1_555 1_555
C5 C10 1.412 1_555 1_555
C16 C17 1.479 1_555 1_555
#END

data_CSD_CIF_JOKYOY
_audit_creation_date 2009-02-06
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD JOKYOY
_database_code_depnum_ccdc_archive 'CCDC 713367'
_chemical_formula_sum 'C23 H22 N1 O2 P1'
_chemical_formula_moiety
;
C21 H19 O2 P1,C2 H3 N1
;
_journal_coden_Cambridge 388
_journal_volume 43
_journal_year 2007
_journal_page_first 215
_journal_name_full 'Zh.Org.Khim.(Russ.)(Russ.J.Org.Chem.) '
loop_
_publ_author_name
"Yu.V.Bakhtiyarova"
"R.I.Sagdieva"
"I.V.Galkina"
"V.I.Galkin"
"R.A.Cherkasov"
"D.B.Krivolapov"
"A.T.Gubaidullin"
"I.A.Litvinov"
_chemical_name_systematic
;
3-(Triphenylphosphonio)propionate acetonitrile solvate
;
_chemical_melting_point 418.15
_cell_volume   1890.707
_exptl_crystal_colour 'colorless'
_exptl_crystal_density_diffrn 1.32
_exptl_special_details
;
Melting point range 418.15-421.15K

;
_exptl_crystal_description 'prism'
_diffrn_ambient_temperature 295
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.049
_refine_ls_wR_factor_gt 0.049
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 21/n'
_symmetry_Int_Tables_number 14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2-x,1/2+y,1/2-z
3 -x,-y,-z
4 -1/2+x,-1/2-y,-1/2+z
_cell_length_a 9.151(2)
_cell_length_b 12.759(2)
_cell_length_c 16.375(4)
_cell_angle_alpha 90
_cell_angle_beta 98.54(3)
_cell_angle_gamma 90
_cell_formula_units_Z 4
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
N 0.68
O 0.68
P 1.05
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
P1 P 0.85157(6) 0.05164(4) 0.75550(3)
O1 O 1.0391(4) -0.1437(2) 0.9840(2)
O2 O 1.2598(3) -0.0866(4) 0.9736(2)
N1 N 0.7707(6) -0.2336(5) 0.9805(3)
C1 C 0.9081(3) -0.0183(2) 0.8512(2)
C2 C 1.0705(3) -0.0526(2) 0.8609(2)
C3 C 1.1265(4) -0.0978(3) 0.9472(2)
C4 C 0.9558(2) 0.1709(2) 0.7556(1)
C5 C 0.9530(3) 0.2284(2) 0.6832(2)
C6 C 1.0257(4) 0.3232(2) 0.6852(2)
C7 C 1.0997(3) 0.3605(2) 0.7587(3)
C8 C 1.1020(3) 0.3056(2) 0.8304(2)
C9 C 1.0284(3) 0.2102(2) 0.8294(2)
C10 C 0.6596(3) 0.0867(2) 0.7444(2)
C11 C 0.5863(3) 0.1126(3) 0.6670(2)
C12 C 0.4406(4) 0.1470(3) 0.6581(3)
C13 C 0.3735(3) 0.1572(2) 0.7277(3)
C14 C 0.4444(3) 0.1323(3) 0.8048(3)
C15 C 0.5897(3) 0.0964(2) 0.8138(2)
C16 C 0.8813(2) -0.0303(2) 0.6706(1)
C17 C 1.0101(3) -0.0250(2) 0.6354(2)
C18 C 1.0313(4) -0.0961(3) 0.5733(2)
C19 C 0.9248(5) -0.1691(3) 0.5472(2)
C20 C 0.7975(5) -0.1756(2) 0.5823(2)
C21 C 0.7754(3) -0.1061(2) 0.6442(2)
C22 C 0.7176(9) -0.1649(7) 0.9922(5)
C23 C 0.5819(8) -0.0723(6) 1.0118(6)
H1 H 0.911(6) 0.205(4) 0.628(3)
H2 H 1.028(6) 0.352(4) 0.638(4)
H3 H 1.146(5) 0.430(3) 0.754(3)
H4 H 1.141(5) 0.332(3) 0.879(3)
H5 H 1.005(5) 0.168(3) 0.888(3)
H6 H 0.639(6) 0.103(4) 0.607(4)
H7 H 0.412(6) 0.152(4) 0.593(4)
H8 H 0.3(1) 0.2(8) 0.7(7)
H9 H 0.397(7) 0.141(5) 0.864(4)
H10 H 0.64(2) 0.09(2) 0.88(1)
H11 H 1.077(9) 0.031(6) 0.657(5)
H12 H 1.114(7) -0.075(5) 0.535(4)
H13 H 0.94(1) -0.22(1) 0.499(9)
H14 H 0.726(3) -0.248(2) 0.573(1)
H15 H 0.695(8) -0.117(6) 0.684(5)
H16 H 1.085(7) -0.107(5) 0.820(4)
H17 H 0.84(2) -0.09(2) 0.85(2)
H18 H 0.888(4) 0.027(3) 0.896(2)
H19 H 1.135(6) 0.017(4) 0.845(4)
H20 H 0.62470 -0.00470 1.01770
H21 H 0.50240 -0.07290 0.96780
H22 H 0.54610 -0.09100 1.06190
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
P1 C1 1.811 1_555 1_555
O1 C3 1.220 1_555 1_555
O2 C3 1.240 1_555 1_555
N1 C22 1.034 1_555 1_555
C1 C2 1.535 1_555 1_555
C2 C3 1.542 1_555 1_555
C4 P1 1.796 1_555 1_555
C5 C4 1.391 1_555 1_555
C6 C5 1.378 1_555 1_555
C7 C6 1.375 1_555 1_555
C8 C7 1.365 1_555 1_555
C9 C4 1.384 1_555 1_555
C10 P1 1.796 1_555 1_555
C11 C10 1.383 1_555 1_555
C12 C11 1.391 1_555 1_555
C13 C12 1.379 1_555 1_555
C14 C13 1.368 1_555 1_555
C15 C10 1.390 1_555 1_555
C16 P1 1.792 1_555 1_555
C17 C16 1.388 1_555 1_555
C18 C17 1.398 1_555 1_555
C19 C18 1.370 1_555 1_555
C20 C19 1.376 1_555 1_555
C21 C16 1.392 1_555 1_555
C22 C23 1.777 1_555 1_555
C23 H20 0.946 1_555 1_555
H1 C5 0.975 1_555 1_555
H2 C6 0.859 1_555 1_555
H3 C7 0.991 1_555 1_555
H4 C8 0.889 1_555 1_555
H5 C9 1.148 1_555 1_555
H6 C11 1.163 1_555 1_555
H7 C12 1.061 1_555 1_555
H8 C13 0.930 1_555 1_555
H9 C14 1.125 1_555 1_555
H10 C15 1.116 1_555 1_555
H11 C17 0.973 1_555 1_555
H12 C18 1.086 1_555 1_555
H13 C19 1.047 1_555 1_555
H14 C20 1.129 1_555 1_555
H15 C21 1.062 1_555 1_555
H16 C2 0.987 1_555 1_555
H17 C1 1.105 1_555 1_555
H18 C1 0.973 1_555 1_555
H19 C2 1.118 1_555 1_555
H21 C23 0.945 1_555 1_555
H22 C23 0.958 1_555 1_555
C8 C9 1.390 1_555 1_555
C14 C15 1.393 1_555 1_555
C20 C21 1.384 1_555 1_555
#END

data_CSD_CIF_JOMHUQ
_audit_creation_date 2014-10-17
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD JOMHUQ
_database_code_depnum_ccdc_archive 'CCDC 990782'
_chemical_formula_sum 'C41.5 H38 Cl1 Cu1 N2 O0.5 P2 S1'
_chemical_formula_moiety
;
C41 H36 Cl1 Cu1 N2 P2 S1,0.5(C1 H4 O1)
;
_journal_coden_Cambridge 9
_journal_volume 53
_journal_year 2014
_journal_page_first 8322
_journal_name_full 'Inorg.Chem. '
loop_
_publ_author_name
"D.C.Charalampou"
"N.Kourkoumelis"
"S.Karanestora"
"L.P.Hadjiarapoglou"
"V.Dokorou"
"S.Skoulika"
"A.Owczarzak"
"M.Kubicki"
"S.K.Hadjikakou"
_chemical_name_systematic
;
Chloro-(4-methylpyrimidine-2(1H)-thione)-bis(triphenylphosphine)-copper 
methanol solvate
;
_cell_volume   3652.600
_exptl_crystal_colour 'yellow'
_exptl_crystal_density_diffrn 1.392
_exptl_crystal_description 'plate'
_diffrn_ambient_temperature 100
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.0435
_refine_ls_wR_factor_gt 0.0435
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 21/c'
_symmetry_Int_Tables_number 14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,1/2+y,1/2-z
3 -x,-y,-z
4 x,-1/2-y,-1/2+z
_cell_length_a 14.753(3)
_cell_length_b 10.024(2)
_cell_length_c 24.711(3)
_cell_angle_alpha 90
_cell_angle_beta 91.78(2)
_cell_angle_gamma 90
_cell_formula_units_Z 4
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
Cl 0.99
Cu 1.32
N 0.68
O 0.68
P 1.05
S 1.02
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Cu1 Cu 0.24494(3) 0.20395(4) 0.65169(2)
Cl1 Cl 0.21253(5) -0.02332(7) 0.66527(3)
S1 S 0.38642(6) 0.22433(8) 0.61070(3)
C1 C 0.4378(2) 0.0755(3) 0.60168(12)
N1 N 0.40283(18) -0.0382(3) 0.62230(11)
H1 H 0.34200 -0.03090 0.63700
C2 C 0.4427(2) -0.1581(3) 0.61594(14)
H2 H 0.41730 -0.23580 0.63140
C3 C 0.5190(2) -0.1668(4) 0.58735(15)
H3 H 0.54790 -0.25020 0.58180
C4 C 0.5542(2) -0.0489(4) 0.56613(13)
C5 C 0.6399(2) -0.0505(4) 0.53579(15)
H4 H 0.65020 0.03780 0.52010
H5 H 0.63510 -0.11700 0.50680
H6 H 0.69070 -0.07340 0.56050
N2 N 0.51509(18) 0.0692(3) 0.57291(11)
P1 P 0.25552(5) 0.27038(8) 0.74001(3)
C6 C 0.2906(2) 0.4419(3) 0.75253(12)
C7 C 0.2717(2) 0.5343(3) 0.71165(12)
H7 H 0.24660 0.50450 0.67790
C8 C 0.2888(2) 0.6685(3) 0.71937(13)
H8 H 0.27320 0.73070 0.69160
C9 C 0.3287(2) 0.7124(3) 0.76746(13)
H9 H 0.34170 0.80440 0.77260
C10 C 0.3495(2) 0.6212(3) 0.80818(13)
H10 H 0.37720 0.65090 0.84120
C11 C 0.3303(2) 0.4874(3) 0.80096(13)
H11 H 0.34420 0.42590 0.82930
C12 C 0.3304(2) 0.1690(3) 0.78387(12)
C13 C 0.3072(2) 0.1245(3) 0.83509(13)
H12 H 0.25140 0.15180 0.84980
C14 C 0.3647(2) 0.0407(3) 0.86481(14)
H13 H 0.34780 0.00990 0.89940
C15 C 0.4466(2) 0.0022(3) 0.84405(15)
H14 H 0.48610 -0.05520 0.86430
C16 C 0.4708(2) 0.0473(3) 0.79394(15)
H15 H 0.52760 0.02220 0.78000
C17 C 0.4126(2) 0.1296(3) 0.76355(13)
H16 H 0.42930 0.15880 0.72870
C18 C 0.1462(2) 0.2620(3) 0.77238(11)
C19 C 0.0968(2) 0.3758(3) 0.78386(12)
H17 H 0.12390 0.46110 0.77990
C20 C 0.0084(2) 0.3668(3) 0.80104(12)
H18 H -0.02500 0.44550 0.80820
C21 C -0.0312(2) 0.2424(3) 0.80779(12)
H19 H -0.09190 0.23580 0.81920
C22 C 0.0182(2) 0.1282(3) 0.79785(12)
H20 H -0.00810 0.04310 0.80350
C23 C 0.1056(2) 0.1374(3) 0.77973(11)
H21 H 0.13840 0.05830 0.77220
P2 P 0.14584(6) 0.29350(8) 0.58929(3)
C24 C 0.1768(2) 0.4636(3) 0.57043(12)
C25 C 0.2620(2) 0.4840(4) 0.54887(14)
H22 H 0.29890 0.40940 0.54080
C26 C 0.2935(3) 0.6116(4) 0.53916(16)
H23 H 0.35140 0.62450 0.52420
C27 C 0.2398(3) 0.7207(4) 0.55140(15)
H24 H 0.26160 0.80850 0.54540
C28 C 0.1557(3) 0.7023(3) 0.57213(13)
H25 H 0.11890 0.77720 0.57990
C29 C 0.1242(3) 0.5742(3) 0.58172(13)
H26 H 0.06580 0.56210 0.59620
C30 C 0.0258(2) 0.3048(3) 0.60456(12)
C31 C -0.0390(2) 0.3543(3) 0.56691(13)
H27 H -0.02050 0.38400 0.53240
C32 C -0.1293(2) 0.3600(3) 0.57968(13)
H28 H -0.17250 0.39460 0.55410
C33 C -0.1572(2) 0.3160(3) 0.62917(13)
H29 H -0.21950 0.32040 0.63770
C34 C -0.0946(2) 0.2653(3) 0.66643(13)
H30 H -0.11400 0.23380 0.70040
C35 C -0.0038(2) 0.2603(3) 0.65439(12)
H31 H 0.03890 0.22610 0.68040
C36 C 0.1383(2) 0.2049(3) 0.52459(12)
C37 C 0.1308(2) 0.2683(3) 0.47441(12)
H32 H 0.13540 0.36260 0.47230
C38 C 0.1167(2) 0.1942(3) 0.42763(12)
H33 H 0.11190 0.23790 0.39360
C39 C 0.1096(2) 0.0566(3) 0.43029(13)
H34 H 0.09920 0.00600 0.39820
C40 C 0.1177(2) -0.0063(3) 0.47965(13)
H35 H 0.11310 -0.10070 0.48150
C41 C 0.1326(2) 0.0666(3) 0.52664(13)
H36 H 0.13900 0.02190 0.56040
C42 C 0.4875(16) 0.4140(19) 0.5135(9)
H37 H 0.48510 0.49510 0.53560
H38 H 0.42940 0.36670 0.51510
H39 H 0.49910 0.43790 0.47590
O1 O 0.5546(11) 0.3343(16) 0.5329(6)
H40 H 0.52940 0.26180 0.54780
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Cu1 Cl1 2.354 1_555 1_555
S1 Cu1 2.357 1_555 1_555
C1 S1 1.691 1_555 1_555
N1 C1 1.357 1_555 1_555
H1 N1 0.981 1_555 1_555
C2 N1 1.349 1_555 1_555
H2 C2 0.950 1_555 1_555
C3 C2 1.350 1_555 1_555
H3 C3 0.950 1_555 1_555
C4 C3 1.399 1_555 1_555
C5 C4 1.490 1_555 1_555
H4 C5 0.980 1_555 1_555
H5 C5 0.979 1_555 1_555
H6 C5 0.979 1_555 1_555
N2 C1 1.364 1_555 1_555
P1 Cu1 2.283 1_555 1_555
C6 P1 1.819 1_555 1_555
C7 C6 1.392 1_555 1_555
H7 C7 0.950 1_555 1_555
C8 C7 1.381 1_555 1_555
H8 C8 0.950 1_555 1_555
C9 C8 1.382 1_555 1_555
H9 C9 0.950 1_555 1_555
C10 C9 1.387 1_555 1_555
H10 C10 0.949 1_555 1_555
C11 C6 1.393 1_555 1_555
H11 C11 0.951 1_555 1_555
C12 P1 1.831 1_555 1_555
C13 C12 1.395 1_555 1_555
H12 C13 0.950 1_555 1_555
C14 C13 1.388 1_555 1_555
H13 C14 0.949 1_555 1_555
C15 C14 1.382 1_555 1_555
H14 C15 0.950 1_555 1_555
C16 C15 1.376 1_555 1_555
H15 C16 0.950 1_555 1_555
C17 C12 1.384 1_555 1_555
H16 C17 0.949 1_555 1_555
C18 P1 1.824 1_555 1_555
C19 C18 1.388 1_555 1_555
H17 C19 0.950 1_555 1_555
C20 C19 1.387 1_555 1_555
H18 C20 0.950 1_555 1_555
C21 C20 1.389 1_555 1_555
H19 C21 0.949 1_555 1_555
C22 C21 1.383 1_555 1_555
H20 C22 0.949 1_555 1_555
C23 C18 1.399 1_555 1_555
H21 C23 0.950 1_555 1_555
P2 Cu1 2.276 1_555 1_555
C24 P2 1.829 1_555 1_555
C25 C24 1.395 1_555 1_555
H22 C25 0.950 1_555 1_555
C26 C25 1.384 1_555 1_555
H23 C26 0.950 1_555 1_555
C27 C26 1.389 1_555 1_555
H24 C27 0.950 1_555 1_555
C28 C27 1.369 1_555 1_555
H25 C28 0.950 1_555 1_555
C29 C24 1.387 1_555 1_555
H26 C29 0.951 1_555 1_555
C30 P2 1.826 1_555 1_555
C31 C30 1.404 1_555 1_555
H27 C31 0.951 1_555 1_555
C32 C31 1.380 1_555 1_555
H28 C32 0.949 1_555 1_555
C33 C32 1.375 1_555 1_555
H29 C33 0.950 1_555 1_555
C34 C33 1.381 1_555 1_555
H30 C34 0.949 1_555 1_555
C35 C30 1.393 1_555 1_555
H31 C35 0.950 1_555 1_555
C36 P2 1.829 1_555 1_555
C37 C36 1.395 1_555 1_555
H32 C37 0.949 1_555 1_555
C38 C37 1.384 1_555 1_555
H33 C38 0.949 1_555 1_555
C39 C38 1.385 1_555 1_555
H34 C39 0.950 1_555 1_555
C40 C39 1.375 1_555 1_555
H35 C40 0.950 1_555 1_555
C41 C36 1.390 1_555 1_555
H36 C41 0.949 1_555 1_555
C42 H37 0.981 1_555 1_555
H38 C42 0.981 1_555 1_555
H39 C42 0.980 1_555 1_555
O1 C42 1.349 1_555 1_555
H40 O1 0.900 1_555 1_555
C4 N2 1.330 1_555 1_555
C10 C11 1.381 1_555 1_555
C16 C17 1.393 1_555 1_555
C22 C23 1.381 1_555 1_555
C28 C29 1.388 1_555 1_555
C34 C35 1.382 1_555 1_555
C40 C41 1.384 1_555 1_555
#END

data_CSD_CIF_JOMJOK10
_audit_creation_date 1995-05-18
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD JOMJOK10
_chemical_formula_sum 'C62 H92 As2 B40 Hg4 I2 O2'
_chemical_formula_moiety
;
C8 H40 B40 Hg4 I2 2-,2(C24 H20 As1 1+),2(C3 H6 O1)
;
_journal_coden_Cambridge 4
_journal_volume 116
_journal_year 1994
_journal_page_first 7142
_journal_name_full 'J.Am.Chem.Soc. '
loop_
_publ_author_name
"Xiaoguang Yang"
"C.B.Knobler"
"Zhiping Zheng"
"M.F.Hawthorne"
_chemical_name_systematic
;
bis(Tetraphenylarsonium) 
bis(μ₃-iodo)-tetrakis((μ₂-1,2-dicarbadodecaborane(10))-mercury) 
diacetone clathrate
;
_cell_volume   4451.310
_exptl_crystal_colour 'colorless'
_exptl_crystal_density_diffrn 1.87
_diffrn_ambient_temperature ?
_diffrn_special_details
;
The study was carried out at room temperature,in the range 283-303K

;
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.045
_refine_ls_wR_factor_gt 0.045
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 21/c'
_symmetry_Int_Tables_number 14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,1/2+y,1/2-z
3 -x,-y,-z
4 x,-1/2-y,-1/2+z
_cell_length_a 9.518(2)
_cell_length_b 30.516(6)
_cell_length_c 15.531(4)
_cell_angle_alpha 90
_cell_angle_beta 99.331(6)
_cell_angle_gamma 90
_cell_formula_units_Z 2
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
As 1.21
B 0.83
Hg 1.70
I 1.40
O 0.68
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Hg1 Hg 0.05045(5) 0.08153(1) 0.09921(3)
Hg2 Hg 0.03335(5) -0.04423(1) 0.14820(3)
I1 I -0.19950(8) 0.01345(2) 0.01292(5)
As1 As 0.5780(1) 0.83653(4) 0.38636(7)
C1 C 0.0522(11) 0.1249(3) -0.0052(6)
C2 C -0.0210(11) -0.1085(3) 0.1069(6)
B1 B -0.1020(13) 0.1407(4) -0.0687(7)
B2 B -0.0041(14) 0.1778(4) 0.0045(8)
B3 B 0.1787(13) 0.1650(3) 0.0094(8)
B4 B 0.1904(13) 0.1208(4) -0.0618(8)
B5 B 0.0619(14) -0.1505(4) 0.1751(8)
B6 B -0.0741(15) 0.1960(4) -0.1019(8)
B7 B 0.1012(17) 0.2097(4) -0.0562(9)
B8 B 0.2243(15) 0.1748(4) -0.0960(9)
B9 B -0.1239(15) -0.1380(4) 0.1710(7)
B10 B -0.0664(16) -0.1931(4) 0.1658(9)
C3 C 0.1026(10) 0.0564(3) 0.2262(6)
C4 C 0.1016(10) 0.0029(3) 0.2447(6)
B11 B 0.2604(13) 0.0288(4) 0.2474(8)
B12 B 0.2407(14) 0.0803(4) 0.2927(8)
B13 B 0.0665(14) 0.0846(4) 0.3155(8)
B14 B -0.0275(13) 0.0354(4) 0.2804(8)
B15 B 0.2347(13) -0.0109(4) 0.3260(8)
B16 B 0.3270(13) 0.0376(4) 0.3589(8)
B17 B 0.2068(14) 0.0739(4) 0.3989(9)
B18 B 0.0400(16) 0.0457(4) 0.3938(8)
B19 B 0.0637(14) -0.0070(4) 0.3463(8)
B20 B 0.2003(17) 0.0164(5) 0.4206(8)
C5 C 0.5012(7) 0.8814(2) 0.2238(5)
C6 C 0.4978(7) 0.9170(2) 0.1671(5)
C7 C 0.5609(7) 0.9566(2) 0.1969(5)
C8 C 0.6275(7) 0.9606(2) 0.2834(5)
C9 C 0.6310(7) 0.9251(2) 0.3401(5)
C10 C 0.5678(7) 0.8855(2) 0.3103(5)
C11 C 0.5067(8) 0.8273(2) 0.5580(5)
C12 C 0.4334(8) 0.8378(2) 0.6261(5)
C13 C 0.3391(8) 0.8731(2) 0.6177(5)
C14 C 0.3180(8) 0.8979(2) 0.5412(5)
C15 C 0.3913(8) 0.8874(2) 0.4732(5)
C16 C 0.4856(8) 0.8521(2) 0.4815(5)
C17 C 0.8814(10) 0.8462(2) 0.4153(6)
C18 C 1.0207(10) 0.8329(2) 0.4463(6)
C19 C 1.0459(10) 0.7928(2) 0.4890(6)
C20 C 0.9318(10) 0.7660(2) 0.5009(6)
C21 C 0.7926(10) 0.7793(2) 0.4699(6)
C22 C 0.7674(10) 0.8194(2) 0.4272(6)
C23 C 0.5615(8) 0.7608(3) 0.2787(6)
C24 C 0.4969(8) 0.7237(3) 0.2370(6)
C25 C 0.3560(8) 0.7137(3) 0.2436(6)
C26 C 0.2797(8) 0.7408(3) 0.2918(6)
C27 C 0.3444(8) 0.7778(3) 0.3335(6)
C28 C 0.4852(8) 0.7878(3) 0.3269(6)
H1 H 0.45600 0.85300 0.20200
H2 H 0.45000 0.91400 0.10500
H3 H 0.55800 0.98200 0.15600
H4 H 0.67300 0.98900 0.30500
H5 H 0.67900 0.92800 0.40200
H6 H 0.57400 0.80200 0.56400
H7 H 0.44900 0.82000 0.68100
H8 H 0.28700 0.88100 0.66700
H9 H 0.25000 0.92300 0.53500
H10 H 0.37600 0.90500 0.41800
H11 H 0.86300 0.87500 0.38500
H12 H 1.10200 0.85200 0.43800
H13 H 1.14600 0.78300 0.51100
H14? H 0.95000 0.73700 0.53200
H15 H 0.71100 0.76000 0.47800
H16 H 0.66200 0.76800 0.27400
H17 H 0.55200 0.70400 0.20200
H18 H 0.31000 0.68700 0.21400
H19 H 0.17900 0.73400 0.29700
H20 H 0.29000 0.79700 0.36800
O1? O 0.266(2) 0.373(1) 0.660(1)
C29? C 0.129(3) 0.374(1) 0.633(2)
C30? C 0.037(2) 0.410(1) 0.631(1)
C31? C 0.103(4) 0.334(1) 0.604(2)
H21 H -0.21000 0.12600 -0.06900
H22 H -0.07300 0.18100 0.05600
H23? H 0.29600 0.08500 -0.04100
H24 H 0.26600 0.16100 0.07100
H25 H 0.14500 -0.13500 0.23100
H26 H -0.19100 0.22000 -0.12300
H27? H 0.15000 0.24200 -0.02900
H28 H 0.33600 0.19000 -0.10400
H29 H -0.16600 -0.11600 0.22500
H30 H -0.08300 -0.20900 0.24600
H31 H 0.31400 0.01700 0.19200
H32 H 0.28900 0.11500 0.25800
H33 H 0.02300 0.11700 0.30100
H34 H -0.13500 0.03800 0.24500
H35 H 0.31100 -0.04300 0.32100
H36 H 0.44900 0.02500 0.37500
H37 H 0.25900 0.09900 0.45300
H38 H -0.04300 0.04900 0.44000
H39 H -0.02000 -0.02600 0.36300
H40 H 0.22900 -0.00200 0.49500
Hg2B Hg -0.03335(5) 0.04423(1) -0.14820(3)
I1B I 0.19950(8) -0.01345(2) -0.01292(5)
C2B C 0.0210(11) 0.1085(3) -0.1069(6)
C1B C -0.0522(11) -0.1249(3) 0.0052(6)
B1B B 0.1020(13) -0.1407(4) 0.0687(7)
B4B B -0.1904(13) -0.1208(4) 0.0618(8)
B5B B -0.0619(14) 0.1505(4) -0.1751(8)
B9B B 0.1239(15) 0.1380(4) -0.1710(7)
B6B B 0.0741(15) -0.1960(4) 0.1019(8)
B10B B 0.0664(16) 0.1931(4) -0.1658(9)
B8B B -0.2243(15) -0.1748(4) 0.0960(9)
B7B B -0.1012(17) -0.2097(4) 0.0562(9)
C4B C -0.1016(10) -0.0029(3) -0.2447(6)
Hg1B Hg -0.05045(5) -0.08153(1) -0.09921(3)
B2B B 0.0041(14) -0.1778(4) -0.0045(8)
B3B B -0.1787(13) -0.1650(3) -0.0094(8)
H21B H 0.21000 -0.12600 0.06900
H25B H -0.14500 0.13500 -0.23100
H29B H 0.16600 0.11600 -0.22500
H26B H 0.19100 -0.22000 0.12300
H30B H 0.08300 0.20900 -0.24600
H28B H -0.33600 -0.19000 0.10400
C3B C -0.1026(10) -0.0564(3) -0.2262(6)
B11B B -0.2604(13) -0.0288(4) -0.2474(8)
B14B B 0.0275(13) -0.0354(4) -0.2804(8)
B15B B -0.2347(13) 0.0109(4) -0.3260(8)
B19B B -0.0637(14) 0.0070(4) -0.3463(8)
H22B H 0.07300 -0.18100 -0.05600
H24B H -0.26600 -0.16100 -0.07100
B12B B -0.2407(14) -0.0803(4) -0.2927(8)
B13B B -0.0665(14) -0.0846(4) -0.3155(8)
B16B B -0.3270(13) -0.0376(4) -0.3589(8)
H31B H -0.31400 -0.01700 -0.19200
B18B B -0.0400(16) -0.0457(4) -0.3938(8)
H34B H 0.13500 -0.03800 -0.24500
B20B B -0.2003(17) -0.0164(5) -0.4206(8)
H35B H -0.31100 0.04300 -0.32100
H39B H 0.02000 0.02600 -0.36300
B17B B -0.2068(14) -0.0739(4) -0.3989(9)
H32B H -0.28900 -0.11500 -0.25800
H33B H -0.02300 -0.11700 -0.30100
H36B H -0.44900 -0.02500 -0.37500
H38B H 0.04300 -0.04900 -0.44000
H40B H -0.22900 0.00200 -0.49500
H37B H -0.25900 -0.09900 -0.45300
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Hg1 I1 3.277 1_555 1_555
Hg2 I1 3.304 1_555 1_555
I1 Hg2B 3.306 1_555 1_555
As1 C10 1.898 1_555 1_555
C1 Hg1 2.095 1_555 1_555
C2 Hg2 2.102 1_555 1_555
B1 C1 1.700 1_555 1_555
B2 C1 1.715 1_555 1_555
B3 C1 1.706 1_555 1_555
B4 C1 1.701 1_555 1_555
B5 C2 1.765 1_555 1_555
B6 B1 1.797 1_555 1_555
B7 B2 1.774 1_555 1_555
B8 B3 1.785 1_555 1_555
B9 C2 1.754 1_555 1_555
B10 B5 1.773 1_555 1_555
C3 Hg1 2.099 1_555 1_555
C4 Hg2 2.103 1_555 1_555
B11 C3 1.707 1_555 1_555
B12 C3 1.699 1_555 1_555
B13 C3 1.714 1_555 1_555
B14 C3 1.729 1_555 1_555
B15 C4 1.691 1_555 1_555
B16 B11 1.765 1_555 1_555
B17 B12 1.742 1_555 1_555
B18 B13 1.747 1_555 1_555
B19 C4 1.702 1_555 1_555
B20 B15 1.765 1_555 1_555
C5 C6 1.396 1_555 1_555
C6 C7 1.395 1_555 1_555
C7 C8 1.395 1_555 1_555
C8 C9 1.393 1_555 1_555
C9 C10 1.395 1_555 1_555
C10 C5 1.395 1_555 1_555
C11 C12 1.395 1_555 1_555
C12 C13 1.395 1_555 1_555
C13 C14 1.395 1_555 1_555
C14 C15 1.394 1_555 1_555
C15 C16 1.395 1_555 1_555
C16 As1 1.898 1_555 1_555
C17 C18 1.396 1_555 1_555
C18 C19 1.394 1_555 1_555
C19 C20 1.396 1_555 1_555
C20 C21 1.395 1_555 1_555
C21 C22 1.394 1_555 1_555
C22 As1 1.885 1_555 1_555
C23 C24 1.396 1_555 1_555
C24 C25 1.395 1_555 1_555
C25 C26 1.396 1_555 1_555
C26 C27 1.394 1_555 1_555
C27 C28 1.394 1_555 1_555
C28 As1 1.892 1_555 1_555
H1 C5 1.002 1_555 1_555
H2 C6 1.002 1_555 1_555
H3 C7 1.000 1_555 1_555
H4 C8 1.002 1_555 1_555
H5 C9 0.999 1_555 1_555
H6 C11 0.998 1_555 1_555
H7 C12 1.002 1_555 1_555
H8 C13 1.007 1_555 1_555
H9 C14 0.997 1_555 1_555
H10 C15 1.002 1_555 1_555
H11 C17 0.999 1_555 1_555
H12 C18 0.994 1_555 1_555
H13 C19 1.004 1_555 1_555
H15 C21 0.999 1_555 1_555
H16 C23 0.996 1_555 1_555
H17 C24 1.012 1_555 1_555
H18 C25 1.001 1_555 1_555
H19 C26 0.997 1_555 1_555
H20 C27 0.994 1_555 1_555
H21 B1 1.121 1_555 1_555
H22 B2 1.118 1_555 1_555
H24 B3 1.167 1_555 1_555
H25 B5 1.175 1_555 1_555
H26 B6 1.328 1_555 1_555
H28 B8 1.185 1_555 1_555
H29 B9 1.193 1_555 1_555
H30 B10 1.370 1_555 1_555
H31 B11 1.128 1_555 1_555
H32 B12 1.305 1_555 1_555
H33 B13 1.081 1_555 1_555
H34 B14 1.083 1_555 1_555
H35 B15 1.229 1_555 1_555
H36 B16 1.210 1_555 1_555
H37 B17 1.185 1_555 1_555
H38 B18 1.155 1_555 1_555
H39 B19 1.051 1_555 1_555
H40 B20 1.274 1_555 1_555
Hg2B I1B 3.304 1_555 1_555
I1B Hg2 3.306 1_555 1_555
C2B C1 1.637 1_555 1_555
C1B C2 1.637 1_555 1_555
B1B C2 1.707 1_555 1_555
B4B C2 1.693 1_555 1_555
B5B B1 1.781 1_555 1_555
B9B B4 1.790 1_555 1_555
B6B B5 1.810 1_555 1_555
B10B B6 1.792 1_555 1_555
B8B B9 1.780 1_555 1_555
B7B B10 1.755 1_555 1_555
C4B Hg2B 2.103 1_555 1_555
Hg1B I1B 3.277 1_555 1_555
B2B C1B 1.715 1_555 1_555
B3B C1B 1.706 1_555 1_555
H21B B1B 1.121 1_555 1_555
H25B B5B 1.175 1_555 1_555
H29B B9B 1.193 1_555 1_555
H26B B6B 1.328 1_555 1_555
H30B B10B 1.370 1_555 1_555
H28B B8B 1.185 1_555 1_555
C3B C4B 1.658 1_555 1_555
B11B C4B 1.700 1_555 1_555
B14B C4B 1.738 1_555 1_555
B15B C4B 1.691 1_555 1_555
B19B C4B 1.702 1_555 1_555
H22B B2B 1.118 1_555 1_555
H24B B3B 1.167 1_555 1_555
B12B C3B 1.699 1_555 1_555
B13B C3B 1.714 1_555 1_555
B16B B11B 1.765 1_555 1_555
H31B B11B 1.128 1_555 1_555
B18B B14B 1.802 1_555 1_555
H34B B14B 1.083 1_555 1_555
B20B B15B 1.765 1_555 1_555
H35B B15B 1.229 1_555 1_555
H39B B19B 1.051 1_555 1_555
B17B B12B 1.742 1_555 1_555
H32B B12B 1.305 1_555 1_555
H33B B13B 1.081 1_555 1_555
H36B B16B 1.210 1_555 1_555
H38B B18B 1.155 1_555 1_555
H40B B20B 1.274 1_555 1_555
H37B B17B 1.185 1_555 1_555
B1 C2B 1.707 1_555 1_555
B1 B2 1.760 1_555 1_555
B2 B3 1.773 1_555 1_555
B2 B6 1.768 1_555 1_555
B3 B4 1.759 1_555 1_555
B3 B7 1.789 1_555 1_555
B4 C2B 1.693 1_555 1_555
B4 B8 1.777 1_555 1_555
B5 B1B 1.781 1_555 1_555
B5 B9 1.800 1_555 1_555
B6 B5B 1.810 1_555 1_555
B6 B7 1.755 1_555 1_555
B7 B8 1.767 1_555 1_555
B7 B10B 1.755 1_555 1_555
B8 B9B 1.780 1_555 1_555
B8 B10B 1.794 1_555 1_555
B9 B4B 1.790 1_555 1_555
B9 B10 1.774 1_555 1_555
B10 B6B 1.792 1_555 1_555
B10 B8B 1.794 1_555 1_555
C3 C4 1.658 1_555 1_555
C4 B11 1.700 1_555 1_555
C4 B14 1.738 1_555 1_555
B11 B12 1.744 1_555 1_555
B11 B15 1.765 1_555 1_555
B12 B13 1.756 1_555 1_555
B12 B16 1.776 1_555 1_555
B13 B14 1.787 1_555 1_555
B13 B17 1.734 1_555 1_555
B14 B18 1.802 1_555 1_555
B14 B19 1.785 1_555 1_555
B15 B16 1.754 1_555 1_555
B15 B19 1.711 1_555 1_555
B16 B17 1.775 1_555 1_555
B16 B20 1.779 1_555 1_555
B17 B18 1.796 1_555 1_555
B17 B20 1.790 1_555 1_555
B18 B19 1.799 1_555 1_555
B18 B20 1.759 1_555 1_555
B19 B20 1.745 1_555 1_555
C11 C16 1.395 1_555 1_555
C17 C22 1.395 1_555 1_555
C23 C28 1.394 1_555 1_555
Hg2B C2B 2.102 1_555 1_555
C2B B5B 1.765 1_555 1_555
C2B B9B 1.754 1_555 1_555
C1B Hg1B 2.095 1_555 1_555
C1B B1B 1.700 1_555 1_555
C1B B4B 1.701 1_555 1_555
B1B B2B 1.760 1_555 1_555
B1B B6B 1.797 1_555 1_555
B4B B3B 1.759 1_555 1_555
B4B B8B 1.777 1_555 1_555
B5B B9B 1.800 1_555 1_555
B5B B10B 1.773 1_555 1_555
B9B B10B 1.774 1_555 1_555
B6B B2B 1.768 1_555 1_555
B6B B7B 1.755 1_555 1_555
B8B B3B 1.785 1_555 1_555
B8B B7B 1.767 1_555 1_555
B7B B2B 1.774 1_555 1_555
B7B B3B 1.789 1_555 1_555
Hg1B C3B 2.099 1_555 1_555
B2B B3B 1.773 1_555 1_555
C3B B11B 1.707 1_555 1_555
C3B B14B 1.729 1_555 1_555
B11B B12B 1.744 1_555 1_555
B11B B15B 1.765 1_555 1_555
B14B B13B 1.787 1_555 1_555
B14B B19B 1.785 1_555 1_555
B15B B16B 1.754 1_555 1_555
B15B B19B 1.711 1_555 1_555
B19B B18B 1.799 1_555 1_555
B19B B20B 1.745 1_555 1_555
B12B B13B 1.756 1_555 1_555
B12B B16B 1.776 1_555 1_555
B13B B17B 1.734 1_555 1_555
B13B B18B 1.747 1_555 1_555
B16B B17B 1.775 1_555 1_555
B16B B20B 1.779 1_555 1_555
B18B B17B 1.796 1_555 1_555
B18B B20B 1.759 1_555 1_555
B20B B17B 1.790 1_555 1_555
#END

data_CSD_CIF_JUKWIV
_audit_creation_date 1993-04-28
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD JUKWIV
_database_code_depnum_ccdc_archive 'CCDC 1190667'
_chemical_formula_sum 'C18 H22 O5'
_chemical_formula_moiety
;
C18 H22 O5
;
_journal_coeditor_code "IUCr CD0067"
_journal_coden_Cambridge 591
_journal_volume 49
_journal_year 1993
_journal_page_first 303
_journal_name_full 'Acta Crystallogr.,Sect.C:Cryst.Struct.Commun. '
loop_
_publ_author_name
"G.Alex"
"S.Srinivasan"
"R.Bakthavatchalam"
"S.R.Ramadas"
"B.Varghese"
_chemical_name_systematic
;
1a-α,2β,2aβ,3α,3aα,4α,4aβ,5aβ,6aα,7α,7aβ,8β,8aα-Tetradecahydro-7-
hydroxy-2,8:4,6-dimethanoanthra(2,3-b:6,7-b')bis(oxiren-3-yl) acetate
;
_cell_volume   1768.936
_exptl_crystal_colour 'colorless'
_exptl_crystal_density_diffrn 1.195
_exptl_crystal_description 'needle'
_exptl_crystal_preparation 'methanol'
_diffrn_ambient_temperature ?
_diffrn_special_details
;
The study was carried out at room temperature,in the range 283-303K

;
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.025
_refine_ls_wR_factor_gt 0.025
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 21/c'
_symmetry_Int_Tables_number 14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,1/2+y,1/2-z
3 -x,-y,-z
4 x,-1/2-y,-1/2+z
_cell_length_a 8.741(1)
_cell_length_b 20.477(2)
_cell_length_c 9.890(1)
_cell_angle_alpha 90
_cell_angle_beta 92.17(1)
_cell_angle_gamma 90
_cell_formula_units_Z 4
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
O 0.68
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
O1 O 0.2980(1) 0.4469(1) -0.0127(1)
O2 O 0.4713(1) 0.6386(1) 0.3069(1)
O3 O 0.5218(1) 0.6817(1) 0.1088(1)
O4 O -0.1199(1) 0.5351(1) 0.2971(1)
O5 O 0.1260(1) 0.6236(1) 0.6691(1)
C1 C 0.3481(2) 0.5031(1) 0.0646(1)
C2 C 0.4113(2) 0.4940(1) 0.2132(1)
C3 C 0.3170(2) 0.5423(1) 0.3029(1)
C4 C 0.3198(2) 0.6121(1) 0.2569(1)
C5 C 0.2016(2) 0.6578(1) 0.3076(1)
C6 C 0.2081(2) 0.6796(1) 0.4632(1)
C7 C 0.2201(2) 0.6158(1) 0.5475(1)
C8 C 0.0573(2) 0.5982(1) 0.5412(1)
C9 C -0.0329(2) 0.6415(1) 0.4355(1)
C10 C 0.0373(2) 0.6305(1) 0.2920(1)
C11 C 0.0223(2) 0.5599(1) 0.2470(1)
C12 C 0.1510(2) 0.5132(1) 0.2929(1)
C13 C 0.1662(2) 0.4517(1) 0.1996(1)
C14 C 0.1841(2) 0.4851(1) 0.0578(1)
C15 C 0.3308(2) 0.4287(1) 0.2484(1)
C16 C 0.0467(2) 0.7054(1) 0.4806(1)
C17 C 0.5527(2) 0.6741(1) 0.2253(1)
C18 C 0.6832(2) 0.7036(1) 0.3027(1)
H1 H -0.1041(20) 0.4903(8) 0.3219(17)
H2 H 0.4228(20) 0.5425(8) 0.0367(17)
H3 H 0.5024(43) 0.4958(18) 0.2553(39)
H4 H 0.3624(26) 0.5516(10) 0.3973(21)
H5 H 0.2911(22) 0.6125(9) 0.1416(18)
H6 H 0.2256(22) 0.6994(8) 0.2436(18)
H7 H 0.3045(26) 0.7145(10) 0.4910(21)
H8 H -0.0171(24) 0.5513(9) 0.5222(19)
H9 H -0.0192(23) 0.6515(9) 0.2041(18)
H10 H 0.0321(26) 0.5603(11) 0.1262(22)
H11 H 0.0987(24) 0.5025(10) 0.3977(20)
H12 H 0.0675(25) 0.4124(10) 0.2001(20)
H13 H 0.3426(23) 0.4188(8) 0.3536(19)
H14 H 0.3718(24) 0.389(1) 0.1946(20)
H15 H 0.7506(21) 0.7328(8) 0.2352(17)
H16 H 0.7635(27) 0.6635(11) 0.3579(23)
H17 H 0.6384(24) 0.7327(10) 0.3746(19)
H18 H 0.33410 0.59450 0.53320
H19 H -0.15800 0.63610 0.43030
H20 H 0.07340 0.50720 0.02900
H21 H 0.02550 0.71870 0.58440
H22 H 0.01850 0.74650 0.41550
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
O1 C1 1.441 1_555 1_555
O2 C4 1.498 1_555 1_555
O3 C17 1.184 1_555 1_555
O4 C11 1.447 1_555 1_555
O5 C7 1.491 1_555 1_555
C1 C2 1.562 1_555 1_555
C2 C3 1.581 1_555 1_555
C3 C4 1.500 1_555 1_555
C4 C5 1.495 1_555 1_555
C5 C6 1.601 1_555 1_555
C6 C7 1.551 1_555 1_555
C7 C8 1.467 1_555 1_555
C8 O5 1.474 1_555 1_555
C9 C8 1.561 1_555 1_555
C10 C5 1.543 1_555 1_555
C11 C10 1.517 1_555 1_555
C12 C3 1.568 1_555 1_555
C13 C12 1.570 1_555 1_555
C14 O1 1.463 1_555 1_555
C15 C2 1.557 1_555 1_555
C16 C6 1.522 1_555 1_555
C17 O2 1.315 1_555 1_555
C18 C17 1.478 1_555 1_555
H1 O4 0.958 1_555 1_555
H2 C1 1.080 1_555 1_555
H3 C2 0.885 1_555 1_555
H4 C3 1.018 1_555 1_555
H5 C4 1.158 1_555 1_555
H6 C5 1.086 1_555 1_555
H7 C6 1.131 1_555 1_555
H8 C8 1.171 1_555 1_555
H9 C10 1.073 1_555 1_555
H10 C11 1.201 1_555 1_555
H11 C12 1.169 1_555 1_555
H12 C13 1.180 1_555 1_555
H13 C15 1.061 1_555 1_555
H14 C15 1.043 1_555 1_555
H15 C18 1.086 1_555 1_555
H16 C18 1.198 1_555 1_555
H17 C18 1.017 1_555 1_555
H18 C7 1.102 1_555 1_555
H19 C9 1.098 1_555 1_555
H20 C14 1.096 1_555 1_555
H21 C16 1.085 1_555 1_555
H22 C16 1.082 1_555 1_555
C1 C14 1.479 1_555 1_555
C9 C10 1.583 1_555 1_555
C9 C16 1.540 1_555 1_555
C11 C12 1.532 1_555 1_555
C13 C14 1.573 1_555 1_555
C13 C15 1.572 1_555 1_555
#END

data_CSD_CIF_JURCIK
_audit_creation_date 2015-08-17
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD JURCIK
_database_code_depnum_ccdc_archive 'CCDC 1419166'
_chemical_formula_sum 'C32 H42 B1 Mo1 N9 O4'
_chemical_formula_moiety
;
C28 H34 B1 Mo1 N9 O3,C4 H8 O1
;
_journal_coden_Cambridge 579
_journal_volume 34
_journal_year 2015
_journal_page_first 3648
_journal_name_full 'Organometallics '
loop_
_publ_author_name
"J.T.Myers"
"P.J.Shivokevich"
"J.A.Pienkos"
"M.Sabat"
"W.H.Myers"
"W.Dean Harman"
_chemical_name_systematic
;
(η²-methyl 
2-(1,2-dihydronaphthalen-2-yl)-2-methylpropanoate)-(1,1',1''-boranetriyltris(1
H-pyrazole))-(1-methyl-1H-imidazole)-nitrosyl-molybdenum tetrahydrofuran 
solvate
;
_cell_volume   6938.508
_exptl_crystal_colour 'yellow'
_exptl_crystal_density_diffrn 1.385
_exptl_crystal_description 'plate'
_diffrn_ambient_temperature 233
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.0379
_refine_ls_wR_factor_gt 0.0379
_symmetry_cell_setting orthorhombic
_symmetry_space_group_name_H-M 'P b c a'
_symmetry_Int_Tables_number 61
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2-x,-y,1/2+z
3 -x,1/2+y,1/2-z
4 1/2+x,1/2-y,-z
5 -x,-y,-z
6 -1/2+x,y,-1/2-z
7 x,-1/2-y,-1/2+z
8 -1/2-x,-1/2+y,z
_cell_length_a 13.4488(9)
_cell_length_b 21.3636(15)
_cell_length_c 24.1495(16)
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 8
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
B 0.83
Mo 1.54
N 0.68
O 0.68
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Mo1 Mo 0.38221(2) 0.72206(2) 0.60124(2)
O1 O 0.1276(2) 0.46712(19) 0.70040(15)
O2 O 0.07621(19) 0.52179(13) 0.62856(14)
O3 O 0.20707(15) 0.78303(10) 0.65340(9)
N1 N 0.30223(13) 0.69848(9) 0.52405(7)
N2 N 0.34231(14) 0.71068(9) 0.47349(7)
N3 N 0.41259(14) 0.80800(9) 0.55170(7)
N4 N 0.43842(13) 0.80602(9) 0.49735(7)
N5 N 0.51685(12) 0.68723(8) 0.55174(7)
N6 N 0.52353(12) 0.70226(9) 0.49689(7)
N7 N 0.48065(14) 0.76993(9) 0.66109(7)
N8 N 0.5220(2) 0.82134(13) 0.73624(10)
N9 N 0.27779(12) 0.75537(9) 0.63329(7)
C1 C 0.24813(16) 0.59608(11) 0.63827(9)
C2 C 0.34932(15) 0.62161(10) 0.62089(8)
C3 C 0.41500(14) 0.64572(10) 0.66161(8)
C4 C 0.38294(14) 0.65347(10) 0.71931(8)
C5 C 0.45128(18) 0.66798(12) 0.76104(9)
H1 H 0.51770 0.67410 0.75180
C6 C 0.4223(2) 0.67340(15) 0.81595(10)
H2 H 0.46860 0.68370 0.84310
C7 C 0.3246(2) 0.66348(15) 0.82992(10)
H3 H 0.30450 0.66690 0.86660
C8 C 0.2565(2) 0.64852(13) 0.78952(10)
H4 H 0.19070 0.64140 0.79960
C9 C 0.28321(16) 0.64373(10) 0.73403(9)
C10 C 0.20796(15) 0.63017(11) 0.68992(9)
H5 H 0.17850 0.66950 0.67820
H6 H 0.15540 0.60490 0.70600
C11 C 0.2493(2) 0.52328(13) 0.64570(13)
C12 C 0.1463(3) 0.50091(18) 0.66203(19)
C13 C 0.3215(3) 0.50134(15) 0.69062(17)
H7 H 0.30330 0.51970 0.72540
H8 H 0.38790 0.51390 0.68100
H9 H 0.31880 0.45660 0.69360
C14 C 0.2750(3) 0.49100(17) 0.59047(16)
H10 H 0.26720 0.44660 0.59440
H11 H 0.34250 0.50040 0.58060
H12 H 0.23120 0.50600 0.56200
C15 C -0.0236(3) 0.5011(3) 0.6487(3)
H13 H -0.04450 0.46490 0.62820
H14 H -0.07090 0.53420 0.64340
H15 H -0.01970 0.49080 0.68730
C16 C 0.27493(19) 0.69769(13) 0.43391(10)
H16 H 0.28500 0.70220 0.39600
C17 C 0.18995(19) 0.67696(13) 0.45811(11)
H17 H 0.13150 0.66450 0.44070
C18 C 0.20958(16) 0.67842(12) 0.51463(10)
H18 H 0.16450 0.66700 0.54210
C19 C 0.45251(19) 0.86428(12) 0.47831(11)
H19 H 0.47060 0.87490 0.44240
C20 C 0.4358(2) 0.90537(12) 0.52060(12)
H20 H 0.44010 0.94880 0.51940
C21 C 0.41116(19) 0.86821(11) 0.56582(11)
H21 H 0.39590 0.88330 0.60090
C22 C 0.60777(16) 0.67838(12) 0.47537(10)
H22 H 0.62860 0.68250 0.43880
C23 C 0.65755(18) 0.64710(13) 0.51629(11)
H23 H 0.71800 0.62620 0.51350
C24 C 0.59808(16) 0.65350(12) 0.56292(10)
H24 H 0.61280 0.63650 0.59740
C25 C 0.4474(2) 0.80171(13) 0.70412(11)
H25 H 0.38060 0.80950 0.71120
C26 C 0.6079(2) 0.80148(17) 0.71269(13)
H26 H 0.67210 0.80840 0.72560
C27 C 0.58094(18) 0.76932(13) 0.6663(1)
H27 H 0.62470 0.74990 0.64190
C28 C 0.5081(4) 0.8541(3) 0.78922(18)
H28 H 0.44150 0.87020 0.79120
H29 H 0.55460 0.88810 0.79180
H30 H 0.51910 0.82550 0.81920
B1 B 0.44451(19) 0.74218(13) 0.46788(9)
H31 H 0.201(2) 0.6035(13) 0.6088(10)
H32 H 0.4674(16) 0.7489(11) 0.4252(10)
H33 H 0.3768(18) 0.6020(13) 0.5895(11)
H34 H 0.4852(18) 0.6384(10) 0.6551(9)
O4 O 0.4352(6) 0.5427(8) 0.3983(6)
C29 C 0.373(2) 0.5699(13) 0.3586(11)
H35 H 0.40490 0.57310 0.32280
H36 H 0.34960 0.61090 0.37010
C30 C 0.294(2) 0.5256(10) 0.3579(7)
H37 H 0.26720 0.52660 0.32880
C31 C 0.2751(7) 0.5115(5) 0.4142(7)
H38 H 0.26240 0.46720 0.41900
H39 H 0.21810 0.53480 0.42760
C32 C 0.3667(11) 0.5304(4) 0.4442(4)
H40 H 0.35570 0.56770 0.46630
H41 H 0.39090 0.49700 0.46780
C33? C 0.3894(14) 0.5066(10) 0.3541(7)
H42? H 0.41780 0.51670 0.31830
H43? H 0.39540 0.46190 0.36060
H44? H 0.39530 0.49340 0.33420
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Mo1 N1 2.210 1_555 1_555
O1 C12 1.201 1_555 1_555
O2 C12 1.319 1_555 1_555
O3 N9 1.221 1_555 1_555
N1 N2 1.360 1_555 1_555
N2 C16 1.346 1_555 1_555
N3 Mo1 2.229 1_555 1_555
N4 N3 1.358 1_555 1_555
N5 Mo1 2.294 1_555 1_555
N6 N5 1.366 1_555 1_555
N7 Mo1 2.211 1_555 1_555
N8 C25 1.336 1_555 1_555
N9 Mo1 1.754 1_555 1_555
C1 C2 1.525 1_555 1_555
C2 Mo1 2.242 1_555 1_555
C3 Mo1 2.232 1_555 1_555
C4 C3 1.468 1_555 1_555
C5 C4 1.399 1_555 1_555
H1 C5 0.930 1_555 1_555
C6 C5 1.387 1_555 1_555
H2 C6 0.931 1_555 1_555
C7 C6 1.373 1_555 1_555
H3 C7 0.929 1_555 1_555
C8 C7 1.376 1_555 1_555
H4 C8 0.930 1_555 1_555
C9 C4 1.403 1_555 1_555
C10 C1 1.542 1_555 1_555
H5 C10 0.971 1_555 1_555
H6 C10 0.971 1_555 1_555
C11 C1 1.566 1_555 1_555
C12 C11 1.517 1_555 1_555
C13 C11 1.529 1_555 1_555
H7 C13 0.959 1_555 1_555
H8 C13 0.961 1_555 1_555
H9 C13 0.959 1_555 1_555
C14 C11 1.541 1_555 1_555
H10 C14 0.959 1_555 1_555
H11 C14 0.960 1_555 1_555
H12 C14 0.960 1_555 1_555
C15 O2 1.495 1_555 1_555
H13 C15 0.960 1_555 1_555
H14 C15 0.960 1_555 1_555
H15 C15 0.959 1_555 1_555
C16 H16 0.930 1_555 1_555
C17 C16 1.358 1_555 1_555
H17 C17 0.930 1_555 1_555
C18 N1 1.337 1_555 1_555
H18 C18 0.931 1_555 1_555
C19 N4 1.340 1_555 1_555
H19 C19 0.929 1_555 1_555
C20 C19 1.365 1_555 1_555
H20 C20 0.930 1_555 1_555
C21 N3 1.331 1_555 1_555
H21 C21 0.929 1_555 1_555
C22 N6 1.347 1_555 1_555
H22 C22 0.931 1_555 1_555
C23 C22 1.368 1_555 1_555
H23 C23 0.930 1_555 1_555
C24 N5 1.336 1_555 1_555
H24 C24 0.930 1_555 1_555
C25 N7 1.319 1_555 1_555
H25 C25 0.930 1_555 1_555
C26 N8 1.356 1_555 1_555
H26 C26 0.930 1_555 1_555
C27 N7 1.355 1_555 1_555
H27 C27 0.930 1_555 1_555
C28 N8 1.470 1_555 1_555
H28 C28 0.961 1_555 1_555
H29 C28 0.961 1_555 1_555
H30 C28 0.959 1_555 1_555
B1 N2 1.536 1_555 1_555
H31 C1 0.966 1_555 1_555
H32 B1 1.085 1_555 1_555
H33 C2 0.942 1_555 1_555
H34 C3 0.970 1_555 1_555
O4 C29 1.399 1_555 1_555
C29 H35 0.968 1_555 1_555
H36 C29 0.971 1_555 1_555
C30 C29 1.423 1_555 1_555
H37 C30 0.790 1_555 1_555
C31 C30 1.416 1_555 1_555
H38 C31 0.969 1_555 1_555
H39 C31 0.970 1_555 1_555
C32 O4 1.465 1_555 1_555
H40 C32 0.970 1_555 1_555
H41 C32 0.969 1_555 1_555
N4 B1 1.541 1_555 1_555
N6 B1 1.532 1_555 1_555
C2 C3 1.419 1_555 1_555
C8 C9 1.391 1_555 1_555
C9 C10 1.498 1_555 1_555
C17 C18 1.391 1_555 1_555
C20 C21 1.390 1_555 1_555
C23 C24 1.388 1_555 1_555
C26 C27 1.363 1_555 1_555
C31 C32 1.485 1_555 1_555
#END

data_CSD_CIF_KAGNUC
_audit_creation_date 2003-11-18
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD KAGNUC
_database_code_depnum_ccdc_archive 'CCDC 217381'
_chemical_formula_sum 'C24.5 H35.5 Gd1 N7 O16.25'
_chemical_formula_moiety
;
C24 H30 Gd1 N6 O11 1+,N1 O3 1-,0.5(C1 H4 O1),1.75(H2 O1)
;
_journal_coeditor_code "IUCr CF6259"
_journal_coden_Cambridge 1370
_journal_volume 59
_journal_year 2003
_journal_page_first m491
_journal_name_full 'Acta Crystallogr.,Sect.E:Struct.Rep.Online '
loop_
_publ_author_name
"Xue-Lei Hu"
"Yi-Zhi Li"
"Qin-Hui Luo"
"Guang-Quan Mei"
"Zhi-Lin Wang"
_chemical_name_systematic
;
Aqua-(5,17,25,26-tetrahydroxy-11,23-dimethyl-3,7,15,19-tetra-azatricyclo(19.3.
1.1^9,13^)hexacosa-1(25),2,7,9,11,13(26),14,19,21,23-decaene)-(nitrato-O,O')-(
nitrato-O)-gadolinium nitrate methanol solvate hydrate
;
_cell_volume   7248.123
_exptl_crystal_colour 'yellow'
_exptl_crystal_density_diffrn 1.549
_exptl_crystal_description 'prism'
_exptl_crystal_preparation 'acetonitrile'
_diffrn_ambient_temperature 293
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.0432
_refine_ls_wR_factor_gt 0.0432
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'C 2/c'
_symmetry_Int_Tables_number 15
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2+x,1/2+y,z
3 x,-y,1/2+z
4 1/2+x,1/2-y,1/2+z
5 -x,-y,-z
6 -1/2-x,-1/2-y,-z
7 -x,y,-1/2-z
8 -1/2-x,-1/2+y,-1/2-z
_cell_length_a 24.281(3)
_cell_length_b 17.339(2)
_cell_length_c 17.715(2)
_cell_angle_alpha 90
_cell_angle_beta 103.63(1)
_cell_angle_gamma 90
_cell_formula_units_Z 8
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
Gd 1.79
N 0.68
O 0.68
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Gd1 Gd 0.327292(9) 0.535467(13) 0.087375(13)
C1 C 0.1909(2) 0.5932(3) 0.0150(3)
C2 C 0.1334(2) 0.5807(3) 0.0195(3)
C3 C 0.0894(2) 0.6146(3) -0.0352(3)
H1 H 0.05260 0.60610 -0.03040
C4 C 0.0966(2) 0.6589(3) -0.0945(3)
C5 C 0.1522(2) 0.6713(3) -0.0996(3)
H2 H 0.15850 0.70170 -0.13990
C6 C 0.1988(2) 0.6403(3) -0.0472(3)
C7 C 0.2545(2) 0.6624(3) -0.0572(3)
H3 H 0.25520 0.69780 -0.09630
C8 C 0.3530(2) 0.6729(3) -0.0396(3)
H4 H 0.35780 0.72580 -0.02120
H5 H 0.34690 0.67360 -0.09570
C9 C 0.4058(2) 0.6278(3) -0.0050(3)
H6 H 0.43900 0.65850 -0.00840
C10 C 0.4089(2) 0.5497(3) -0.0437(3)
H7 H 0.40840 0.55680 -0.09810
H8 H 0.44370 0.52340 -0.01880
C11 C 0.3359(2) 0.4635(3) -0.0944(3)
H9 H 0.35140 0.46590 -0.13760
C12 C 0.2875(2) 0.4149(3) -0.1004(3)
C13 C 0.2620(2) 0.3852(3) -0.1731(3)
H10 H 0.27570 0.40080 -0.21540
C14 C 0.2162(2) 0.3325(3) -0.1862(3)
C15 C 0.1968(2) 0.3104(3) -0.1239(3)
H11 H 0.16790 0.27400 -0.13070
C16 C 0.2187(2) 0.3408(3) -0.0491(3)
C17 C 0.2643(2) 0.3944(3) -0.0358(3)
C18 C 0.1935(2) 0.3172(3) 0.0124(3)
H12 H 0.16450 0.28080 0.00070
C19 C 0.1796(2) 0.3147(3) 0.1428(3)
H13 H 0.20640 0.31560 0.19300
H14 H 0.16820 0.26150 0.13140
C20 C 0.1279(2) 0.3614(3) 0.1480(3)
H15 H 0.10850 0.33250 0.18160
C21 C 0.1401(2) 0.4412(3) 0.1836(3)
H16 H 0.10630 0.46070 0.19750
H17 H 0.16980 0.43740 0.23090
C22 C 0.1213(2) 0.5315(3) 0.0784(3)
H18 H 0.08340 0.52490 0.07880
C23 C 0.0477(2) 0.6953(3) -0.1535(3)
H19 H 0.02710 0.65590 -0.18660
H20 H 0.06230 0.73210 -0.18430
H21 H 0.02280 0.72100 -0.12670
C24 C 0.1913(2) 0.3031(3) -0.2674(3)
H22 H 0.18650 0.24830 -0.26590
H23 H 0.21640 0.31530 -0.30020
H24 H 0.15520 0.32720 -0.28750
N1 N 0.30270(16) 0.6384(2) -0.0179(2)
N2 N 0.36000(16) 0.5038(2) -0.0361(2)
N3 N 0.20788(18) 0.3427(2) 0.0836(2)
N4 N 0.15769(18) 0.4960(2) 0.1304(3)
N5 N 0.36152(18) 0.6432(2) 0.2197(2)
N6 N 0.3043(2) 0.4243(2) 0.2431(3)
N7 N 0.55886(19) 0.6875(3) 0.9824(3)
O1 O 0.28529(14) 0.42178(19) 0.03323(19)
H25 H 0.25780 0.41650 0.05500
O2 O 0.40624(13) 0.61567(18) 0.07540(18)
H26 H 0.44150 0.59090 0.10130
O3 O 0.23233(14) 0.5631(2) 0.0647(2)
H27 H 0.21880 0.51870 0.07000
O4 O 0.08898(16) 0.3703(2) 0.0765(2)
H28 H 0.07510 0.32830 0.06150
O5 O 0.31832(15) 0.65457(18) 0.1651(2)
O6 O 0.38519(14) 0.5785(2) 0.21972(19)
O7 O 0.37861(16) 0.6914(2) 0.2699(2)
O8 O 0.28519(16) 0.46850(19) 0.1861(2)
O9 O 0.27416(17) 0.4058(2) 0.2864(2)
O10 O 0.35300(19) 0.4002(2) 0.2552(2)
O11 O 0.40437(16) 0.4476(2) 0.1337(2)
H29 H 0.40160 0.40550 0.09790
H30 H 0.40220 0.42830 0.18370
O12 O 0.55077(19) 0.7215(2) 1.0387(3)
O13 O 0.58443(18) 0.7178(3) 0.9383(3)
O14 O 0.53881(17) 0.6243(2) 0.9670(3)
O15 O 0.51608(16) 0.5975(2) 0.1362(2)
H31 H 0.53100 0.60680 0.09840
H32 H 0.52420 0.63360 0.16940
O16 O 0.5361(7) 0.2322(9) 0.1821(10)
H33 H 0.52640 0.18990 0.15830
H34 H 0.57130 0.24240 0.19110
O17 O 0.0737(5) 0.4257(6) 0.8670(6)
H35 H 0.07560 0.41520 0.91270
C25 C 0.0274(7) 0.4707(9) 0.8394(10)
H36 H -0.00620 0.44310 0.84290
H37 H 0.02540 0.48370 0.78610
H38 H 0.03030 0.51710 0.86960
O18 O 0.50000 0.4771(5) 0.25000
H39 H 0.52440 0.49640 0.22800
H40? H 0.50570 0.49430 0.29610
H39F H 0.47560 0.49640 0.27200
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Gd1 N1 2.549 1_555 1_555
C1 C2 1.434 1_555 1_555
C2 C3 1.392 1_555 1_555
C3 H1 0.929 1_555 1_555
C4 C3 1.346 1_555 1_555
C5 C4 1.391 1_555 1_555
H2 C5 0.929 1_555 1_555
C6 C1 1.420 1_555 1_555
C7 C6 1.456 1_555 1_555
H3 C7 0.929 1_555 1_555
C8 H4 0.971 1_555 1_555
H5 C8 0.970 1_555 1_555
C9 C8 1.503 1_555 1_555
H6 C9 0.980 1_555 1_555
C10 C9 1.528 1_555 1_555
H7 C10 0.969 1_555 1_555
H8 C10 0.970 1_555 1_555
C11 H9 0.930 1_555 1_555
C12 C11 1.430 1_555 1_555
C13 C12 1.390 1_555 1_555
H10 C13 0.929 1_555 1_555
C14 C13 1.416 1_555 1_555
C15 C14 1.353 1_555 1_555
H11 C15 0.930 1_555 1_555
C16 C15 1.409 1_555 1_555
C17 C12 1.434 1_555 1_555
C18 C16 1.429 1_555 1_555
H12 C18 0.932 1_555 1_555
C19 H13 0.970 1_555 1_555
H14 C19 0.971 1_555 1_555
C20 C19 1.515 1_555 1_555
H15 C20 0.980 1_555 1_555
C21 C20 1.521 1_555 1_555
H16 C21 0.971 1_555 1_555
H17 C21 0.970 1_555 1_555
C22 C2 1.431 1_555 1_555
H18 C22 0.929 1_555 1_555
C23 C4 1.522 1_555 1_555
H19 C23 0.960 1_555 1_555
H20 C23 0.960 1_555 1_555
H21 C23 0.962 1_555 1_555
C24 C14 1.512 1_555 1_555
H22 C24 0.958 1_555 1_555
H23 C24 0.960 1_555 1_555
H24 C24 0.961 1_555 1_555
N1 C7 1.282 1_555 1_555
N2 Gd1 2.556 1_555 1_555
N3 C18 1.304 1_555 1_555
N4 C21 1.471 1_555 1_555
N5 O5 1.264 1_555 1_555
N6 O8 1.265 1_555 1_555
N7 O12 1.214 1_555 1_555
O1 Gd1 2.321 1_555 1_555
H25 O1 0.851 1_555 1_555
O2 Gd1 2.418 1_555 1_555
H26 O2 0.971 1_555 1_555
O3 Gd1 2.296 1_555 1_555
H27 O3 0.851 1_555 1_555
O4 C20 1.399 1_555 1_555
H28 O4 0.820 1_555 1_555
O5 Gd1 2.520 1_555 1_555
O6 Gd1 2.545 1_555 1_555
O7 N5 1.220 1_555 1_555
O8 Gd1 2.509 1_555 1_555
O9 N6 1.221 1_555 1_555
O10 N6 1.224 1_555 1_555
O11 Gd1 2.403 1_555 1_555
H29 O11 0.959 1_555 1_555
H30 O11 0.960 1_555 1_555
O13 N7 1.225 1_555 1_555
O14 N7 1.204 1_555 1_555
O15 H31 0.849 1_555 1_555
H32 O15 0.850 1_555 1_555
O16 H33 0.851 1_555 1_555
H34 O16 0.850 1_555 1_555
O17 H35 0.820 1_555 1_555
C25 O17 1.361 1_555 1_555
H36 C25 0.960 1_555 1_555
H37 C25 0.961 1_555 1_555
H38 C25 0.960 1_555 1_555
O18 H39 0.851 1_555 1_555
H39F O18 0.851 1_555 1_555
C1 O3 1.281 1_555 1_555
C5 C6 1.391 1_555 1_555
C8 N1 1.489 1_555 1_555
C9 O2 1.437 1_555 1_555
C10 N2 1.462 1_555 1_555
C11 N2 1.270 1_555 1_555
C16 C17 1.422 1_555 1_555
C17 O1 1.299 1_555 1_555
C19 N3 1.465 1_555 1_555
C22 N4 1.275 1_555 1_555
N5 O6 1.260 1_555 1_555
#END

data_CSD_CIF_KAHLAG
_audit_creation_date 1989-09-22
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD KAHLAG
_chemical_formula_sum 'C18 H17 N1 O3'
_chemical_formula_moiety
;
C18 H17 N1 O3
;
_journal_coden_Cambridge 4
_journal_volume 111
_journal_year 1989
_journal_page_first 1029
_journal_name_full 'J.Am.Chem.Soc. '
loop_
_publ_author_name
"M.Vaida"
"L.J.W.Shimon"
"J.van Mil"
"K.Ernst-Cabrera"
"L.Addadi"
"L.Leiserowitz"
"M.Lahav"
_chemical_name_systematic
;
(R,R,R,R)-Truxillic acid monoamide
;
_cell_volume   1477.788
_exptl_special_details
;
Absolute configuration
x(C5) is -0.1222. y(C22) is -0.1301

;
_diffrn_ambient_temperature ?
_diffrn_special_details
;
The study was carried out at room temperature,in the range 283-303K

;
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.034
_refine_ls_wR_factor_gt 0.034
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 21'
_symmetry_Int_Tables_number 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,1/2+y,-z
_cell_length_a 5.530(1)
_cell_length_b 32.629(6)
_cell_length_c 8.610(1)
_cell_angle_alpha 90
_cell_angle_beta 107.97(1)
_cell_angle_gamma 90
_cell_formula_units_Z 4
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
N 0.68
O 0.68
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
O1 O 0.1917(4) 0.20910 0.0518(3)
O2 O -0.1275(4) 0.2093(1) 0.1574(3)
O3 O 0.0616(4) 0.0488(1) 0.0017(3)
O4 O -0.0815(4) -0.0546(1) 0.0187(3)
O5 O 0.2912(4) -0.0229(1) 0.0763(3)
O6 O 0.2538(5) -0.2091(1) -0.0914(4)
N1 N -0.1242(4) -0.2144(4) -0.0450(3)
N2 N -0.3350(5) 0.0248(1) -0.0557(4)
C1 C -0.2773(4) 0.0979(1) -0.0441(3)
C2 C -0.1261(4) 0.1300(1) -0.1129(3)
C3 C -0.0021(4) 0.1457(1) 0.0667(3)
C4 C -0.1982(4) 0.1215(1) 0.1229(3)
C5 C -0.1222(5) 0.0974(1) 0.2793(3)
C6 C 0.1173(5) 0.1005(1) 0.3926(3)
C7 C 0.1791(7) 0.0776(1) 0.5369(4)
C8 C 0.0051(8) 0.0522(1) 0.5688(4)
C9 C -0.2367(7) 0.0491(1) 0.4570(4)
C10 C -0.2983(6) 0.0718(1) 0.3151(4)
C11 C -0.2905(4) 0.1587(1) -0.2384(3)
C12 C -0.2482(5) 0.1626(1) -0.3889(3)
C13 C -0.4010(6) 0.1873(1) -0.5103(3)
C14 C -0.5972(6) 0.2091(1) -0.4830(4)
C15 C -0.6418(5) 0.2060(1) -0.3338(4)
C16 C -0.4914(5) 0.1808(1) -0.2133(3)
C17 C 0.0107(4) 0.1913(1) 0.0975(3)
C18 C -0.1695(5) 0.0549(1) -0.0312(3)
C19 C 0.0589(4) -0.1475(1) -0.0336(3)
C20 C 0.2437(4) -0.1197(1) -0.0878(3)
C21 C 0.2965(4) -0.0950(1) 0.0768(3)
C22 C 0.1665(4) -0.1301(1) 0.1451(3)
C23 C 0.3360(5) -0.1569(1) 0.2752(3)
C24 C 0.2800(5) -0.1628(1) 0.4204(3)
C25 C 0.4258(7) -0.1889(1) 0.5410(4)
C26 C 0.6275(8) -0.2096(1) 0.5174(4)
C27 C 0.6899(7) -0.2036(1) 0.3770(4)
C28 C 0.5482(6) -0.1768(1) 0.2580(4)
C29 C 0.1579(4) -0.0971(1) -0.2477(3)
C30 C -0.0835(5) -0.1011(1) -0.3574(3)
C31 C -0.1535(6) -0.0790(1) -0.5025(3)
C32 C 0.0171(6) -0.0528(1) -0.5383(4)
C33 C 0.2579(5) -0.0486(1) -0.4305(4)
C34 C 0.3299(5) -0.0707(1) -0.2858(3)
C35 C 0.1482(4) -0.0557(1) 0.0544(3)
C36 C 0.0717(5) -0.1933(1) -0.0605(3)
H1 H -0.4414(63) 0.0965(11) -0.1016(42)
H2 H -0.0055(55) 0.1158(11) -0.1650(11)
H3 H 0.1705(63) 0.1359(10) 0.1128(42)
H4 H -0.3239(61) 0.1391(11) 0.1215(43)
H5 H 0.2427(57) 0.1220(11) 0.3701(40)
H6 H 0.3551(67) 0.0801(11) 0.6147(45)
H7 H 0.0482(61) 0.0354(11) 0.6655(44)
H8 H -0.3613(63) 0.0324(11) 0.4758(13)
H9 H -0.4670(64) 0.0688(11) 0.2488(11)
H10 H 0.1947(60) 0.2337(11) 0.0701(44)
H11 H -0.0898(60) 0.1479(11) -0.4012(43)
H12 H -0.3403(62) 0.1892(11) -0.6090(44)
H13 H -0.7091(58) 0.2277(11) -0.5717(42)
H14 H -0.7647(60) 0.2213(11) -0.3136(43)
H15 H -0.5082(60) 0.1819(11) -0.1076(44)
H16 H 0.4120(63) -0.1363(11) -0.0797(42)
H17 H -0.1213(55) -0.1390(11) -0.0839(41)
H18 H 0.4831(61) -0.0912(11) 0.1228(42)
H19 H 0.0191(60) -0.1213(11) 0.1836(44)
H20 H 0.1356(57) -0.1501(11) 0.4404(40)
H21? H -0.6578(60) -0.1995(11) -0.0434(41)
H22 H 0.3816(67) -0.1909(11) 0.6365(45)
H23 H 0.7227(61) -0.2261(11) 0.5976(44)
H24 H 0.8427(63) -0.2182(11) 0.3587(43)
H25? H 0.0612(64) -0.1705(11) 0.1622(41)
H26 H -0.2204(60) -0.1189(11) -0.3307(43)
H27 H -0.3345(62) -0.0847(11) -0.5750(44)
H28 H -0.0474(58) -0.0387(11) -0.6352(42)
H29 H 0.383(6) -0.0325(11) -0.4592(43)
H30 H 0.5113(60) -0.0681(11) -0.2101(44)
H31 H -0.1494(60) -0.2411(10) -0.0507(41)
H32 H -0.2633(63) -0.2009(11) -0.0298(43)
H33 H -0.4885(60) 0.0308(10) -0.0784(41)
H34 H -0.1660(63) 0.0010(11) 0.0247(43)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
O1 C17 1.318 1_555 1_555
O2 C17 1.199 1_555 1_555
O3 C18 1.237 1_555 1_555
O4 C35 1.212 1_555 1_555
O5 C35 1.309 1_555 1_555
O6 C36 1.231 1_555 1_555
N1 C36 1.325 1_555 1_555
N2 C18 1.314 1_555 1_555
C1 C2 1.566 1_555 1_555
C2 C3 1.571 1_555 1_555
C3 C4 1.535 1_555 1_555
C4 C1 1.570 1_555 1_555
C5 C4 1.503 1_555 1_555
C6 C5 1.385 1_555 1_555
C7 C6 1.399 1_555 1_555
C8 C7 1.361 1_555 1_555
C9 C8 1.389 1_555 1_555
C10 C5 1.388 1_555 1_555
C11 C2 1.505 1_555 1_555
C12 C11 1.392 1_555 1_555
C13 C12 1.382 1_555 1_555
C14 C13 1.377 1_555 1_555
C15 C14 1.384 1_555 1_555
C16 C11 1.396 1_555 1_555
C17 C3 1.509 1_555 1_555
C18 C1 1.515 1_555 1_555
C19 C20 1.542 1_555 1_555
C20 C21 1.577 1_555 1_555
C21 C22 1.560 1_555 1_555
C22 C19 1.574 1_555 1_555
C23 C22 1.500 1_555 1_555
C24 C23 1.391 1_555 1_555
C25 C24 1.392 1_555 1_555
C26 C25 1.372 1_555 1_555
C27 C26 1.370 1_555 1_555
C28 C23 1.388 1_555 1_555
C29 C20 1.504 1_555 1_555
C30 C29 1.383 1_555 1_555
C31 C30 1.390 1_555 1_555
C32 C31 1.377 1_555 1_555
C33 C32 1.375 1_555 1_555
C34 C29 1.395 1_555 1_555
C35 C21 1.502 1_555 1_555
C36 C19 1.517 1_555 1_555
H1 C1 0.891 1_555 1_555
H2 C2 1.022 1_555 1_555
H3 C3 0.968 1_555 1_555
H4 C4 0.899 1_555 1_555
H5 C6 1.046 1_555 1_555
H6 C7 1.000 1_555 1_555
H7 C8 0.963 1_555 1_555
H8 C9 0.931 1_555 1_555
H9 C10 0.937 1_555 1_555
H10 O1 0.817 1_555 1_555
H11 C12 1.032 1_555 1_555
H12 C13 1.007 1_555 1_555
H13 C14 1.021 1_555 1_555
H14 C15 0.902 1_555 1_555
H15 C16 0.944 1_555 1_555
H16 C20 1.060 1_555 1_555
H17 C19 0.996 1_555 1_555
H18 C21 0.992 1_555 1_555
H19 C22 1.012 1_555 1_555
H20 C24 0.961 1_555 1_555
H22 C25 0.930 1_555 1_555
H23 C26 0.905 1_555 1_555
H24 C27 1.024 1_555 1_555
H26 C30 1.035 1_555 1_555
H27 C31 1.020 1_555 1_555
H28 C32 0.923 1_555 1_555
H29 C33 0.960 1_555 1_555
H30 C34 1.017 1_555 1_555
H31 N1 0.881 1_555 1_555
H32 N1 0.930 1_555 1_555
H33 N2 0.833 1_555 1_555
H34 N2 1.248 1_555 1_555
C9 C10 1.379 1_555 1_555
C15 C16 1.383 1_555 1_555
C27 C28 1.390 1_555 1_555
C33 C34 1.387 1_555 1_555
#END

data_CSD_CIF_KATHAQ
_audit_creation_date 2012-02-24
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD KATHAQ
_database_code_depnum_ccdc_archive 'CCDC 851196'
_chemical_formula_sum 'C73 H60 Br8 Hg4 N16 O9'
_chemical_formula_moiety
;
C72 H56 Br8 Hg4 N16 O8,C1 H4 O1
;
_journal_coden_Cambridge 182
_journal_volume 48
_journal_year 2012
_journal_page_first 2110
_journal_name_full 'Chem.Commun. '
loop_
_publ_author_name
"C.D.Jones"
"Jin Chong Tan"
"G.O.Lloyd"
_chemical_name_systematic
;
tetrakis(μ₂-N,N'-(1,2-phenylene)diisonicotinamide)-octabromo-tetra-mercury(
ii) methanol solvate
;
_cell_volume   1999.585
_exptl_crystal_colour 'colorless'
_exptl_crystal_density_diffrn 2.281
_exptl_crystal_description 'block'
_diffrn_ambient_temperature 120
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.0245
_refine_ls_wR_factor_gt 0.0245
_symmetry_cell_setting triclinic
_symmetry_space_group_name_H-M 'P -1'
_symmetry_Int_Tables_number 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,-z
_cell_length_a 10.2403(3)
_cell_length_b 11.5470(3)
_cell_length_c 17.2774(4)
_cell_angle_alpha 98.323(2)
_cell_angle_beta 95.234(2)
_cell_angle_gamma 95.764(2)
_cell_formula_units_Z 1
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
Br 1.21
Hg 1.39
N 0.68
O 0.68
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Hg1 Hg 0.193947(18) -0.026671(18) 0.639478(10)
Br1 Br 0.36526(5) 0.05997(5) 0.56637(3)
O1 O 0.3390(3) 0.4320(3) 0.99272(19)
N1 N 0.2025(4) 0.1242(4) 0.7564(2)
C1 C 0.2718(5) 0.2299(5) 0.7643(3)
H1 H 0.31470 0.25120 0.72110
Hg2 Hg 0.693276(17) 0.982334(16) 0.845582(10)
Br2 Br 0.11564(6) -0.20151(5) 0.69748(4)
O2 O 0.1135(3) 0.7813(3) 1.03291(17)
N2 N 0.1248(4) 0.3723(3) 1.0083(2)
H2 H 0.05720 0.32100 0.98690
C2 C 0.2837(4) 0.3106(4) 0.8337(3)
H3 H 0.33500 0.38500 0.83780
Br3 Br 0.88988(4) 0.91301(4) 0.91069(3)
O3 O 0.7763(3) 0.6374(3) 0.47286(19)
N3 N 0.2248(3) 0.6215(3) 1.0428(2)
H4 H 0.28890 0.58390 1.02470
C3 C 0.2201(4) 0.2810(4) 0.8964(3)
Br4 Br 0.57823(5) 1.14774(4) 0.80385(3)
O4 O 0.2868(3) 0.6240(3) 0.45539(19)
N4 N 0.5148(3) 0.8908(3) 0.90580(19)
C4 C 0.1457(4) 0.1717(4) 0.8877(3)
H5 H 0.09960 0.14900 0.92940
N5 N 0.6626(4) 0.8434(3) 0.7263(2)
C5 C 0.1400(4) 0.0966(4) 0.8172(3)
H6 H 0.08920 0.02180 0.81160
N6 N 0.5515(4) 0.6115(3) 0.4534(2)
H7 H 0.47990 0.62360 0.47660
C6 C 0.2340(4) 0.3692(4) 0.9708(3)
N7 N 0.3574(4) 0.6776(3) 0.3433(2)
H8 H 0.35640 0.73350 0.31370
C7 C 0.1032(4) 0.4479(4) 1.0789(3)
N8 N -0.0011(4) 0.0621(4) 0.5979(2)
C8 C 0.0283(4) 0.3968(4) 1.1313(3)
H9 H 0.00120 0.31440 1.12170
C9 C -0.0067(5) 0.4645(4) 1.1966(3)
H10 H -0.05850 0.42860 1.23150
C10 C 0.0331(5) 0.5849(4) 1.2121(3)
H11 H 0.00840 0.63190 1.25700
C11 C 0.1093(4) 0.6349(4) 1.1609(3)
H12 H 0.13830 0.71700 1.17140
C12 C 0.1447(4) 0.5672(4) 1.0939(2)
C13 C 0.2084(4) 0.7268(4) 1.0206(2)
C14 C 0.3184(4) 0.7786(4) 0.9782(2)
C15 C 0.4444(4) 0.7450(4) 0.9830(3)
H13 H 0.46540 0.68280 1.01070
C16 C 0.5391(4) 0.8041(4) 0.9464(2)
H14 H 0.62600 0.78190 0.95040
C17 C 0.3919(4) 0.9221(4) 0.9003(3)
H15 H 0.37300 0.98260 0.87060
C18 C 0.2920(5) 0.8693(4) 0.9364(3)
H16 H 0.20660 0.89470 0.93280
C19 C 0.5725(4) 0.8547(4) 0.6670(3)
H17 H 0.51000 0.90900 0.67670
C20 C 0.5670(4) 0.7915(4) 0.5935(3)
H18 H 0.50060 0.80080 0.55350
C21 C 0.6591(4) 0.7135(4) 0.5775(3)
C22 C 0.7513(5) 0.6995(4) 0.6385(3)
H19 H 0.81540 0.64620 0.62990
C23 C 0.7481(5) 0.7648(5) 0.7120(3)
H20 H 0.80940 0.75330 0.75410
C24 C 0.6692(5) 0.6496(4) 0.4965(3)
C25 C 0.5336(4) 0.5542(4) 0.3746(3)
C26 C 0.6099(5) 0.4654(4) 0.3491(3)
H21 H 0.67440 0.44230 0.38510
C27 C 0.5919(5) 0.4103(5) 0.2707(3)
H22 H 0.64440 0.35040 0.25320
C28 C 0.4959(5) 0.4441(5) 0.2182(3)
H23 H 0.48320 0.40700 0.16490
C29 C 0.4195(5) 0.5310(4) 0.2437(3)
H24 H 0.35440 0.55340 0.20780
C30 C 0.4372(4) 0.5860(4) 0.3217(3)
C31 C 0.2832(4) 0.6878(4) 0.4040(3)
C32 C 0.1906(5) 0.7814(4) 0.4051(3)
C33 C 0.2103(5) 0.8821(4) 0.3707(3)
H25 H 0.28920 0.89900 0.34750
C34 C -0.1141(5) 0.0426(4) 0.6294(3)
H26 H -0.12890 -0.02630 0.65300
C35 C 0.0154(5) 0.1576(5) 0.5624(3)
H27 H 0.09470 0.17170 0.53890
C36 C 0.0763(5) 0.7638(5) 0.4418(3)
H28 H 0.06200 0.69870 0.46910
O5 O 0.9322(16) 0.5338(13) 0.3724(7)
H29 H 0.88600 0.58650 0.38860
C37 C 0.975(2) 0.4753(19) 0.4362(9)
H30 H 1.05800 0.51700 0.46350
H31 H 0.98780 0.39410 0.41570
H32 H 0.90740 0.47470 0.47300
Hg1A Hg -0.193947(18) 1.026671(18) 0.360522(10)
Br1A Br -0.36526(5) 0.94003(5) 0.43363(3)
O1A O -0.3390(3) 0.5680(3) 0.00728(19)
N1A N -0.2025(4) 0.8758(4) 0.2436(2)
C1A C -0.2718(5) 0.7701(5) 0.2357(3)
H1A H -0.31470 0.74880 0.27890
Hg2A Hg -0.693276(17) 0.017666(16) 0.154418(10)
Br2A Br -0.11564(6) 1.20151(5) 0.30252(4)
O2A O -0.1135(3) 0.2187(3) -0.03291(17)
N2A N -0.1248(4) 0.6277(3) -0.0083(2)
H2A H -0.05720 0.67900 0.01310
C2A C -0.2837(4) 0.6894(4) 0.1663(3)
H3A H -0.33500 0.61500 0.16220
Br3A Br -0.88988(4) 0.08699(4) 0.08931(3)
O3A O -0.7763(3) 0.3626(3) 0.52714(19)
N3A N -0.2248(3) 0.3785(3) -0.0428(2)
H4A H -0.28890 0.41610 -0.02470
C3A C -0.2201(4) 0.7190(4) 0.1036(3)
Br4A Br -0.57823(5) -0.14774(4) 0.19615(3)
O4A O -0.2868(3) 0.3760(3) 0.54461(19)
N4A N -0.5148(3) 0.1092(3) 0.09420(19)
C4A C -0.1457(4) 0.8283(4) 0.1123(3)
H5A H -0.09960 0.85100 0.07060
N5A N -0.6626(4) 0.1566(3) 0.2737(2)
C5A C -0.1400(4) 0.9034(4) 0.1828(3)
H6A H -0.08920 0.97820 0.18840
N6A N -0.5515(4) 0.3885(3) 0.5466(2)
H7A H -0.47990 0.37640 0.52340
C6A C -0.2340(4) 0.6308(4) 0.0292(3)
N7A N -0.3574(4) 0.3224(3) 0.6567(2)
H8A H -0.35640 0.26650 0.68630
C7A C -0.1032(4) 0.5521(4) -0.0789(3)
N8A N 0.0011(4) 0.9379(4) 0.4021(2)
C8A C -0.0283(4) 0.6032(4) -0.1313(3)
H9A H -0.00120 0.68560 -0.12170
C9A C 0.0067(5) 0.5355(4) -0.1966(3)
H10A H 0.05850 0.57140 -0.23150
C10A C -0.0331(5) 0.4151(4) -0.2121(3)
H11A H -0.00840 0.36810 -0.25700
C11A C -0.1093(4) 0.3651(4) -0.1609(3)
H12A H -0.13830 0.28300 -0.17140
C12A C -0.1447(4) 0.4328(4) -0.0939(2)
C13A C -0.2084(4) 0.2732(4) -0.0206(2)
C14A C -0.3184(4) 0.2214(4) 0.0218(2)
C15A C -0.4444(4) 0.2550(4) 0.0170(3)
H13A H -0.46540 0.31720 -0.01070
C16A C -0.5391(4) 0.1959(4) 0.0536(2)
H14A H -0.62600 0.21810 0.04960
C17A C -0.3919(4) 0.0779(4) 0.0997(3)
H15A H -0.37300 0.01740 0.12940
C18A C -0.2920(5) 0.1307(4) 0.0636(3)
H16A H -0.20660 0.10530 0.06720
C19A C -0.5725(4) 0.1453(4) 0.3330(3)
H17A H -0.51000 0.09100 0.32330
C20A C -0.5670(4) 0.2085(4) 0.4065(3)
H18A H -0.50060 0.19920 0.44650
C21A C -0.6591(4) 0.2865(4) 0.4225(3)
C22A C -0.7513(5) 0.3005(4) 0.3615(3)
H19A H -0.81540 0.35380 0.37010
C23A C -0.7481(5) 0.2352(5) 0.2880(3)
H20A H -0.80940 0.24670 0.24590
C24A C -0.6692(5) 0.3504(4) 0.5035(3)
C25A C -0.5336(4) 0.4458(4) 0.6254(3)
C26A C -0.6099(5) 0.5346(4) 0.6509(3)
H21A H -0.67440 0.55770 0.61490
C27A C -0.5919(5) 0.5897(5) 0.7293(3)
H22A H -0.64440 0.64960 0.74680
C28A C -0.4959(5) 0.5559(5) 0.7818(3)
H23A H -0.48320 0.59300 0.83510
C29A C -0.4195(5) 0.4690(4) 0.7563(3)
H24A H -0.35440 0.44660 0.79220
C30A C -0.4372(4) 0.4140(4) 0.6783(3)
C31A C -0.2832(4) 0.3122(4) 0.5960(3)
C32A C -0.1906(5) 0.2186(4) 0.5949(3)
C33A C -0.2103(5) 0.1179(4) 0.6293(3)
H25A H -0.28920 0.10100 0.65250
C34A C 0.1141(5) 0.9574(4) 0.3706(3)
H26A H 0.12890 1.02630 0.34700
C35A C -0.0154(5) 0.8424(5) 0.4376(3)
H27A H -0.09470 0.82830 0.46110
C36A C -0.0763(5) 0.2362(5) 0.5582(3)
H28A H -0.06200 0.30130 0.53090
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Hg1 Br1 2.468 1_555 1_555
O1 C6 1.231 1_555 1_555
N1 Hg1 2.458 1_555 1_555
C1 N1 1.331 1_555 1_555
H1 C1 0.950 1_555 1_555
Hg2 Br3 2.476 1_555 1_555
Br2 Hg1 2.476 1_555 1_555
O2 C13 1.228 1_555 1_555
N2 H2 0.880 1_555 1_555
C2 C1 1.396 1_555 1_555
H3 C2 0.951 1_555 1_555
O3 C24 1.219 1_555 1_555
N3 H4 0.879 1_555 1_555
C3 C2 1.380 1_555 1_555
Br4 Hg2 2.500 1_555 1_555
O4 C31 1.233 1_555 1_555
N4 Hg2 2.412 1_555 1_555
C4 C3 1.388 1_555 1_555
H5 C4 0.950 1_555 1_555
N5 Hg2 2.396 1_555 1_555
C5 N1 1.339 1_555 1_555
H6 C5 0.950 1_555 1_555
N6 H7 0.881 1_555 1_555
C6 N2 1.344 1_555 1_555
N7 H8 0.880 1_555 1_555
C7 N2 1.442 1_555 1_555
N8 Hg1 2.433 1_555 1_555
C8 C7 1.395 1_555 1_555
H9 C8 0.950 1_555 1_555
C9 C8 1.374 1_555 1_555
H10 C9 0.950 1_555 1_555
C10 C9 1.389 1_555 1_555
H11 C10 0.950 1_555 1_555
C11 C10 1.381 1_555 1_555
H12 C11 0.951 1_555 1_555
C12 N3 1.426 1_555 1_555
C13 N3 1.348 1_555 1_555
C14 C13 1.518 1_555 1_555
C15 C14 1.383 1_555 1_555
H13 C15 0.950 1_555 1_555
C16 N4 1.333 1_555 1_555
H14 C16 0.950 1_555 1_555
C17 N4 1.343 1_555 1_555
H15 C17 0.950 1_555 1_555
C18 C14 1.390 1_555 1_555
H16 C18 0.950 1_555 1_555
C19 N5 1.345 1_555 1_555
H17 C19 0.949 1_555 1_555
C20 C19 1.363 1_555 1_555
H18 C20 0.950 1_555 1_555
C21 C20 1.387 1_555 1_555
C22 C21 1.388 1_555 1_555
H19 C22 0.951 1_555 1_555
C23 N5 1.336 1_555 1_555
H20 C23 0.950 1_555 1_555
C24 N6 1.355 1_555 1_555
C25 N6 1.412 1_555 1_555
C26 C25 1.396 1_555 1_555
H21 C26 0.950 1_555 1_555
C27 C26 1.398 1_555 1_555
H22 C27 0.950 1_555 1_555
C28 C27 1.399 1_555 1_555
H23 C28 0.949 1_555 1_555
C29 C28 1.380 1_555 1_555
H24 C29 0.950 1_555 1_555
C30 N7 1.429 1_555 1_555
C31 N7 1.349 1_555 1_555
C32 C31 1.507 1_555 1_555
C33 C32 1.386 1_555 1_555
H25 C33 0.950 1_555 1_555
C34 N8 1.336 1_555 1_555
H26 C34 0.950 1_555 1_555
C35 N8 1.341 1_555 1_555
H27 C35 0.951 1_555 1_555
C36 C32 1.392 1_555 1_555
H28 C36 0.950 1_555 1_555
O5 H29 0.840 1_555 1_555
C37 O5 1.432 1_555 1_555
H30 C37 0.978 1_555 1_555
H31 C37 0.979 1_555 1_555
H32 C37 0.982 1_555 1_555
Hg1A Br1A 2.468 1_555 1_555
O1A C6A 1.231 1_555 1_555
N1A Hg1A 2.458 1_555 1_555
C1A N1A 1.331 1_555 1_555
H1A C1A 0.950 1_555 1_555
Hg2A Br3A 2.476 1_555 1_555
Br2A Hg1A 2.476 1_555 1_555
O2A C13A 1.228 1_555 1_555
N2A H2A 0.880 1_555 1_555
C2A C1A 1.396 1_555 1_555
H3A C2A 0.951 1_555 1_555
O3A C24A 1.219 1_555 1_555
N3A H4A 0.879 1_555 1_555
C3A C2A 1.380 1_555 1_555
Br4A Hg2A 2.500 1_555 1_555
O4A C31A 1.233 1_555 1_555
N4A Hg2A 2.412 1_555 1_555
C4A C3A 1.388 1_555 1_555
H5A C4A 0.950 1_555 1_555
N5A Hg2A 2.396 1_555 1_555
C5A N1A 1.339 1_555 1_555
H6A C5A 0.950 1_555 1_555
N6A H7A 0.881 1_555 1_555
C6A N2A 1.344 1_555 1_555
N7A H8A 0.880 1_555 1_555
C7A N2A 1.442 1_555 1_555
N8A Hg1A 2.433 1_555 1_555
C8A C7A 1.395 1_555 1_555
H9A C8A 0.950 1_555 1_555
C9A C8A 1.374 1_555 1_555
H10A C9A 0.950 1_555 1_555
C10A C9A 1.389 1_555 1_555
H11A C10A 0.950 1_555 1_555
C11A C10A 1.381 1_555 1_555
H12A C11A 0.951 1_555 1_555
C12A N3A 1.426 1_555 1_555
C13A N3A 1.348 1_555 1_555
C14A C13A 1.518 1_555 1_555
C15A C14A 1.383 1_555 1_555
H13A C15A 0.950 1_555 1_555
C16A N4A 1.333 1_555 1_555
H14A C16A 0.950 1_555 1_555
C17A N4A 1.343 1_555 1_555
H15A C17A 0.950 1_555 1_555
C18A C14A 1.390 1_555 1_555
H16A C18A 0.950 1_555 1_555
C19A N5A 1.345 1_555 1_555
H17A C19A 0.949 1_555 1_555
C20A C19A 1.363 1_555 1_555
H18A C20A 0.950 1_555 1_555
C21A C20A 1.387 1_555 1_555
C22A C21A 1.388 1_555 1_555
H19A C22A 0.951 1_555 1_555
C23A N5A 1.336 1_555 1_555
H20A C23A 0.950 1_555 1_555
C24A N6A 1.355 1_555 1_555
C25A N6A 1.412 1_555 1_555
C26A C25A 1.396 1_555 1_555
H21A C26A 0.950 1_555 1_555
C27A C26A 1.398 1_555 1_555
H22A C27A 0.950 1_555 1_555
C28A C27A 1.399 1_555 1_555
H23A C28A 0.949 1_555 1_555
C29A C28A 1.380 1_555 1_555
H24A C29A 0.950 1_555 1_555
C30A N7A 1.429 1_555 1_555
C31A N7A 1.349 1_555 1_555
C32A C31A 1.507 1_555 1_555
C33A C34 1.378 1_555 1_555
H25A C33A 0.950 1_555 1_555
C34A C33 1.378 1_555 1_555
H26A C34A 0.950 1_555 1_555
C35A C36 1.374 1_555 1_555
H27A C35A 0.951 1_555 1_555
C36A C35 1.374 1_555 1_555
H28A C36A 0.950 1_555 1_555
C3 C6 1.506 1_555 1_555
C4 C5 1.382 1_555 1_555
C7 C12 1.380 1_555 1_555
C11 C12 1.398 1_555 1_555
C15 C16 1.382 1_555 1_555
C17 C18 1.381 1_555 1_555
C21 C24 1.502 1_555 1_555
C22 C23 1.385 1_555 1_555
C25 C30 1.396 1_555 1_555
C29 C30 1.392 1_555 1_555
C3A C6A 1.506 1_555 1_555
C4A C5A 1.382 1_555 1_555
C7A C12A 1.380 1_555 1_555
N8A C34A 1.336 1_555 1_555
N8A C35A 1.341 1_555 1_555
C11A C12A 1.398 1_555 1_555
C15A C16A 1.382 1_555 1_555
C17A C18A 1.381 1_555 1_555
C21A C24A 1.502 1_555 1_555
C22A C23A 1.385 1_555 1_555
C25A C30A 1.396 1_555 1_555
C29A C30A 1.392 1_555 1_555
C32A C33A 1.386 1_555 1_555
C32A C36A 1.392 1_555 1_555
#END

data_CSD_CIF_KEWXIU
_audit_creation_date 2007-03-22
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD KEWXIU
_database_code_depnum_ccdc_archive 'CCDC 635974'
_database_code_depnum_ccdc_journal 1267/1849
_chemical_formula_sum 'C10 H15 I3 O1'
_chemical_formula_moiety
;
C10 H15 O1 1+,I3 1-
;
_journal_coden_Cambridge 1267
_journal_volume 221
_journal_year 2006
_journal_page_first 393
_journal_name_full 'Z.Kristallogr.-New Cryst.Struct. '
loop_
_publ_author_name
"S.Guo"
"R.Hauptmann"
"C.Beyer"
"T.Kollmann"
"J.J.Schneider"
_chemical_name_systematic
;
Pentamethylpyrylium tri-iodide
;
_cell_volume   1517.179
_exptl_crystal_colour 'brown'
_exptl_crystal_density_diffrn 2.329
_exptl_crystal_description 'column'
_diffrn_ambient_temperature 150
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.0313
_refine_ls_wR_factor_gt 0.0313
_symmetry_cell_setting orthorhombic
_symmetry_space_group_name_H-M 'P n m a'
_symmetry_Int_Tables_number 62
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2-x,-y,1/2+z
3 -x,1/2+y,-z
4 1/2+x,1/2-y,1/2-z
5 -x,-y,-z
6 -1/2+x,y,-1/2-z
7 x,-1/2-y,z
8 -1/2-x,-1/2+y,-1/2+z
_cell_length_a 13.750(3)
_cell_length_b 7.2880(15)
_cell_length_c 15.140(3)
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
I 1.40
O 0.68
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
I1 I 0.22707(4) 0.25000 0.49503(4)
I2 I 0.36095(4) 0.25000 0.34407(3)
I3 I 0.50072(4) 0.25000 0.19917(3)
O1 O 0.3039(4) 0.25000 -0.0032(3)
C1 C 0.3506(5) 0.25000 -0.0814(4)
C2 C 0.2994(5) 0.25000 -0.1591(4)
C3 C 0.1977(5) 0.25000 -0.1556(5)
C4 C 0.1503(5) 0.25000 -0.0723(5)
C5 C 0.2062(5) 0.25000 0.0019(5)
C6 C 0.4578(6) 0.25000 -0.0698(5)
H1 H 0.47310 0.25000 -0.00790
H2 H 0.48480 0.35760 -0.09700
H3 H 0.48480 0.14240 -0.09700
C7 C 0.3549(5) 0.25000 -0.2466(5)
H4 H 0.30950 0.25000 -0.29480
H5 H 0.39510 0.14240 -0.25000
H6 H 0.39510 0.35760 -0.25000
C8 C 0.1392(5) 0.25000 -0.2394(5)
H7 H 0.18230 0.25000 -0.28920
H8 H 0.09890 0.35760 -0.24120
H9 H 0.09890 0.14240 -0.24120
C9 C 0.0408(6) 0.25000 -0.0665(6)
H10 H 0.02150 0.25000 -0.00550
H11 H 0.01570 0.14240 -0.09510
H12 H 0.01570 0.35760 -0.09510
C10 C 0.1731(7) 0.25000 0.0966(6)
H13 H 0.22880 0.25000 0.13480
H14 H 0.13460 0.14240 0.10770
H15 H 0.13460 0.35760 0.10770
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
I1 I2 2.935 1_555 1_555
I2 I3 2.917 1_555 1_555
O1 C1 1.347 1_555 1_555
C1 C2 1.371 1_555 1_555
C2 C3 1.399 1_555 1_555
C3 C4 1.420 1_555 1_555
C4 C5 1.361 1_555 1_555
C5 O1 1.346 1_555 1_555
C6 C1 1.484 1_555 1_555
H1 C6 0.960 1_555 1_555
H2 C6 0.960 1_555 1_555
H3 C6 0.960 1_555 1_555
C7 C2 1.529 1_555 1_555
H4 C7 0.960 1_555 1_555
H5 C7 0.961 1_555 1_555
H6 C7 0.961 1_555 1_555
C8 C3 1.502 1_555 1_555
H7 C8 0.959 1_555 1_555
H8 C8 0.961 1_555 1_555
H9 C8 0.961 1_555 1_555
C9 C4 1.508 1_555 1_555
H10 C9 0.961 1_555 1_555
H11 C9 0.960 1_555 1_555
H12 C9 0.960 1_555 1_555
C10 C5 1.504 1_555 1_555
H13 C10 0.960 1_555 1_555
H14 C10 0.961 1_555 1_555
H15 C10 0.961 1_555 1_555
#END

data_CSD_CIF_KEYNAE01
_audit_creation_date 2009-07-16
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD KEYNAE01
_database_code_depnum_ccdc_archive 'CCDC 624102'
_chemical_formula_sum 'C37 H56 Cu2 N8 O13 S4'
_chemical_formula_moiety
;
C34 H44 Cu2 N8 O10 S4,3(C1 H4 O1)
;
_journal_coden_Cambridge 119
_journal_volume 919
_journal_year 2009
_journal_page_first 295
_journal_name_full 'J.Mol.Struct. '
loop_
_publ_author_name
"Degang Ding"
"Lixia Xie"
"Yaoting Fan"
"Yuling Wang"
"Hongwei Hou"
_chemical_name_systematic
;
tetrakis(μ₂-2-((4,6-dimethyl-2-pyrimidinyl)thio)acetato)-dimethanol-di-copp
er(ii) methanol solvate
;
_cell_volume   2444.655
_exptl_crystal_colour 'blue'
_exptl_crystal_density_diffrn 1.462
_diffrn_ambient_temperature 291
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.0389
_refine_ls_wR_factor_gt 0.0389
_symmetry_cell_setting triclinic
_symmetry_space_group_name_H-M 'P -1'
_symmetry_Int_Tables_number 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,-z
_cell_length_a 13.492(3)
_cell_length_b 13.508(3)
_cell_length_c 15.363(3)
_cell_angle_alpha 68.611(2)
_cell_angle_beta 70.710(2)
_cell_angle_gamma 88.838(2)
_cell_formula_units_Z 2
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
Cu 1.32
N 0.68
O 0.68
S 1.02
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Cu1 Cu 0.594344(19) 1.011624(18) 0.432080(18)
S1 S 0.58978(6) 0.93392(5) 0.80724(5)
S2 S 0.37988(4) 0.61215(4) 0.64822(5)
O1 O 0.64209(12) 1.03165(12) 0.53340(11)
O2 O 0.48356(12) 1.00843(14) 0.65030(12)
O3 O 0.58259(12) 0.85514(11) 0.50210(12)
O4 O 0.42302(12) 0.83451(11) 0.61677(12)
O5 O 0.74648(12) 1.02269(13) 0.32522(11)
N1 N 0.67735(16) 1.09181(15) 0.83447(14)
N2 N 0.61029(18) 0.92430(17) 0.97199(15)
N3 N 0.51172(14) 0.46482(13) 0.62329(13)
N4 N 0.32964(14) 0.42751(13) 0.64812(13)
C1 C 0.58243(17) 1.02447(16) 0.61786(15)
C2 C 0.63661(19) 1.03966(18) 0.68529(16)
H1 H 0.62320 1.10800 0.69170
H2 H 0.71230 1.04080 0.65540
C3 C 0.63138(19) 0.99191(19) 0.87732(17)
C4 C 0.6382(2) 0.9640(2) 1.02979(18)
C5 C 0.6867(2) 1.0665(2) 0.99241(19)
H3 H 0.70680 1.09260 1.03300
C6 C 0.7052(2) 1.1302(2) 0.89410(19)
C7 C 0.6175(3) 0.8892(3) 1.1356(2)
H4 H 0.55440 0.84150 1.15860
H5 H 0.60880 0.92980 1.17700
H6 H 0.67620 0.84830 1.13890
C8 C 0.7570(3) 1.2437(2) 0.8464(2)
H7 H 0.82940 1.24600 0.80670
H8 H 0.75400 1.27010 0.89720
H9 H 0.72060 1.28750 0.80460
C9 C 0.50449(16) 0.79979(16) 0.57484(15)
C10 C 0.50878(17) 0.68023(15) 0.61606(16)
H10 H 0.52890 0.66000 0.67480
H11 H 0.56110 0.65980 0.56670
C11 C 0.41318(17) 0.48837(16) 0.63819(15)
C12 C 0.34838(17) 0.33143(17) 0.64183(16)
C13 C 0.44897(17) 0.30033(17) 0.62599(16)
H12 H 0.46200 0.23410 0.62170
C14 C 0.53027(17) 0.36912(16) 0.61649(16)
C15 C 0.2568(2) 0.26208(19) 0.6520(2)
H13 H 0.20370 0.24510 0.71660
H14 H 0.28030 0.19720 0.64440
H15 H 0.22750 0.29950 0.60150
C16 C 0.64114(18) 0.34182(18) 0.59844(19)
H16 H 0.68930 0.40610 0.55980
H17 H 0.65400 0.29470 0.56280
H18 H 0.65130 0.30710 0.66110
C17 C 0.7705(3) 1.0737(4) 0.2218(2)
H19 H 0.71510 1.05250 0.20360
H20 H 0.83610 1.05360 0.18750
H21 H 0.77650 1.14990 0.20350
H22 H 0.804(2) 1.035(2) 0.338(2)
Cu2 Cu 0.947086(19) 0.513087(18) 0.437923(18)
S3 S 1.01730(5) 0.11027(4) 0.65054(5)
S4 S 0.76753(5) 0.54161(6) 0.80521(5)
O6 O 0.91030(12) 0.35742(11) 0.51084(12)
O7 O 1.00027(12) 0.33417(11) 0.61467(12)
O8 O 0.82724(11) 0.53813(12) 0.54064(11)
O9 O 0.91583(12) 0.51251(13) 0.64561(12)
O10 O 0.87539(12) 0.52010(13) 0.33137(12)
N5 N 1.07202(15) -0.07344(14) 0.64631(15)
N6 N 0.90516(14) -0.03448(14) 0.62644(14)
N7 N 0.66742(17) 0.58677(17) 0.95712(15)
N8 N 0.57836(15) 0.61990(15) 0.83949(14)
C18 C 0.94364(16) 0.30083(16) 0.57788(17)
C19 C 0.91151(17) 0.18126(16) 0.61869(17)
H23 H 0.89630 0.16190 0.56910
H24 H 0.84810 0.16160 0.67740
C20 C 0.99333(18) -0.01174(16) 0.63958(17)
C21 C 0.89382(18) -0.13047(17) 0.62057(17)
C22 C 0.96919(18) -0.20025(17) 0.62894(18)
H25 H 0.95960 -0.26690 0.62630
C23 C 1.05919(18) -0.16979(17) 0.64131(19)
C24 C 0.79510(19) -0.1570(2) 0.6049(2)
H26 H 0.73920 -0.18820 0.66820
H27 H 0.80790 -0.20700 0.57230
H28 H 0.77510 -0.09290 0.56420
C25 C 1.1460(2) -0.2398(2) 0.6481(2)
H29 H 1.21210 -0.20030 0.60020
H30 H 1.13200 -0.30110 0.63460
H31 H 1.14940 -0.26290 0.71390
C26 C 0.83538(17) 0.53153(15) 0.62165(17)
C27 C 0.73737(18) 0.54794(18) 0.69735(17)
H32 H 0.68040 0.49290 0.71690
H33 H 0.71460 0.61700 0.66800
C28 C 0.6575(2) 0.58816(18) 0.87216(17)
C29 C 0.5874(2) 0.6207(2) 1.01500(18)
C30 C 0.5030(2) 0.6546(2) 0.98675(19)
H34 H 0.44790 0.67770 1.02730
C31 C 0.4993(2) 0.65483(19) 0.89868(18)
C32 C 0.5961(3) 0.6172(3) 1.1116(2)
H35 H 0.60080 0.54490 1.15170
H36 H 0.53480 0.64240 1.14690
H37 H 0.65830 0.66200 1.09750
C33 C 0.4087(2) 0.6916(2) 0.8637(2)
H38 H 0.43210 0.75710 0.80600
H39 H 0.35310 0.70360 0.91580
H40 H 0.38290 0.63790 0.84700
C34 C 0.9303(3) 0.5582(4) 0.2275(3)
H41 H 0.94580 0.63460 0.20180
H42 H 0.88740 0.53960 0.19560
H43 H 0.99520 0.52640 0.21440
H44 H 0.811(2) 0.529(2) 0.3408(19)
O11 O -0.0339(11) 0.1635(8) 0.9599(11)
H45 H -0.04500 0.14470 1.01980
C35 C 0.0230(17) 0.0880(11) 0.9246(15)
H46 H -0.00180 0.07880 0.87590
H47 H 0.01230 0.02070 0.97930
H48 H 0.09700 0.11360 0.89470
O12 O 0.8640(6) 0.8181(6) 0.9060(6)
H49 H 0.84710 0.79650 0.86890
C36 C 0.9087(8) 0.7389(9) 0.9636(8)
H50 H 0.88950 0.74130 1.02870
H51 H 0.98420 0.75040 0.93250
H52 H 0.88320 0.67010 0.96930
O13 O 0.8561(5) 0.5396(5) 0.0093(5)
H53 H 0.83730 0.55540 -0.03920
C37 C 0.8809(11) 0.4235(6) 0.0398(11)
H54 H 0.82120 0.37790 0.04970
H55 H 0.89570 0.40260 0.10060
H56 H 0.94130 0.41700 -0.01180
Cu1A Cu 0.405656(19) 0.988376(18) 0.567920(18)
S1A S 0.41022(6) 1.06608(5) 0.19276(5)
S2A S 0.62012(4) 1.38785(4) 0.35178(5)
O1A O 0.35791(12) 0.96835(12) 0.46660(11)
O2A O 0.51644(12) 0.99157(14) 0.34970(12)
O3A O 0.41741(12) 1.14486(11) 0.49790(12)
O4A O 0.57698(12) 1.16549(11) 0.38323(12)
O5A O 0.25352(12) 0.97731(13) 0.67478(11)
N1A N 0.32265(16) 0.90819(15) 0.16553(14)
N2A N 0.38971(18) 1.07570(17) 0.02801(15)
N3A N 0.48828(14) 1.53518(13) 0.37671(13)
N4A N 0.67036(14) 1.57249(13) 0.35188(13)
C1A C 0.41757(17) 0.97553(16) 0.38214(15)
C2A C 0.36339(19) 0.96034(18) 0.31471(16)
H1A H 0.37680 0.89200 0.30830
H2A H 0.28770 0.95920 0.34460
C3A C 0.36862(19) 1.00809(19) 0.12268(17)
C4A C 0.3618(2) 1.0360(2) -0.02979(18)
C5A C 0.3133(2) 0.9335(2) 0.00759(19)
H3A H 0.29320 0.90740 -0.03300
C6A C 0.2948(2) 0.8698(2) 0.10590(19)
C7A C 0.3825(3) 1.1108(3) -0.1356(2)
H4A H 0.44560 1.15850 -0.15860
H5A H 0.39120 1.07020 -0.17700
H6A H 0.32380 1.15170 -0.13890
C8A C 0.2430(3) 0.7563(2) 0.1536(2)
H7A H 0.17060 0.75400 0.19330
H8A H 0.24600 0.72990 0.10280
H9A H 0.27940 0.71250 0.19540
C9A C 0.49551(16) 1.20021(16) 0.42516(15)
C10A C 0.49122(17) 1.31977(15) 0.38394(16)
H10A H 0.47110 1.34000 0.32520
H11A H 0.43890 1.34020 0.43330
C11A C 0.58682(17) 1.51163(16) 0.36181(15)
C12A C 0.65162(17) 1.66857(17) 0.35817(16)
C13A C 0.55103(17) 1.69967(17) 0.37401(16)
H12A H 0.53800 1.76590 0.37830
C14A C 0.46973(17) 1.63088(16) 0.38351(16)
C15A C 0.7432(2) 1.73792(19) 0.3480(2)
H13A H 0.79630 1.75490 0.28340
H14A H 0.71970 1.80280 0.35560
H15A H 0.77250 1.70050 0.39850
C16A C 0.35886(18) 1.65818(18) 0.40156(19)
H16A H 0.31070 1.59390 0.44020
H17A H 0.34600 1.70530 0.43720
H18A H 0.34870 1.69290 0.33890
C17A C 0.2295(3) 0.9263(4) 0.7782(2)
H19A H 0.28490 0.94750 0.79640
H20A H 0.16390 0.94640 0.81250
H21A H 0.22350 0.85010 0.79650
H22A H 0.196(2) 0.965(2) 0.662(2)
Cu2A Cu 1.052914(19) 0.486913(18) 0.562077(18)
S3A S 0.98270(5) 0.88973(4) 0.34946(5)
S4A S 1.23247(5) 0.45839(6) 0.19479(5)
O6A O 1.08970(12) 0.64258(11) 0.48916(12)
O7A O 0.99973(12) 0.66583(11) 0.38533(12)
O8A O 1.17276(11) 0.46187(12) 0.45936(11)
O9A O 1.08417(12) 0.48749(13) 0.35439(12)
O10A O 1.12461(12) 0.47990(13) 0.66863(12)
N5A N 0.92798(15) 1.07344(14) 0.35369(15)
N6A N 1.09484(14) 1.03448(14) 0.37356(14)
N7A N 1.33258(17) 0.41323(17) 0.04288(15)
N8A N 1.42164(15) 0.38010(15) 0.16051(14)
C18A C 1.05636(16) 0.69917(16) 0.42212(17)
C19A C 1.08849(17) 0.81874(16) 0.38131(17)
H23A H 1.10370 0.83810 0.43090
H24A H 1.15190 0.83840 0.32260
C20A C 1.00667(18) 1.01174(16) 0.36042(17)
C21A C 1.10618(18) 1.13047(17) 0.37943(17)
C22A C 1.03081(18) 1.20025(17) 0.37106(18)
H25A H 1.04040 1.26690 0.37370
C23A C 0.94081(18) 1.16979(17) 0.35869(19)
C24A C 1.20490(19) 1.1570(2) 0.3951(2)
H26A H 1.26080 1.18820 0.33180
H27A H 1.19210 1.20700 0.42770
H28A H 1.22490 1.09290 0.43580
C25A C 0.8540(2) 1.2398(2) 0.3519(2)
H29A H 0.78790 1.20030 0.39980
H30A H 0.86800 1.30110 0.36540
H31A H 0.85060 1.26290 0.28610
C26A C 1.16462(17) 0.46847(15) 0.37835(17)
C27A C 1.26263(18) 0.45206(18) 0.30265(17)
H32A H 1.31960 0.50710 0.28310
H33A H 1.28540 0.38300 0.33200
C28A C 1.3425(2) 0.41184(18) 0.12784(17)
C29A C 1.4126(2) 0.3793(2) -0.01500(18)
C30A C 1.4970(2) 0.3454(2) 0.01325(19)
H34A H 1.55210 0.32230 -0.02730
C31A C 1.5007(2) 0.34517(19) 0.10132(18)
C32A C 1.4039(3) 0.3828(3) -0.1116(2)
H35A H 1.39920 0.45510 -0.15170
H36A H 1.46520 0.35760 -0.14690
H37A H 1.34170 0.33800 -0.09750
C33A C 1.5913(2) 0.3084(2) 0.1363(2)
H38A H 1.56790 0.24290 0.19400
H39A H 1.64690 0.29640 0.08420
H40A H 1.61710 0.36210 0.15300
C34A C 1.0697(3) 0.4418(4) 0.7725(3)
H41A H 1.05420 0.36540 0.79820
H42A H 1.11260 0.46040 0.80440
H43A H 1.00480 0.47360 0.78560
H44A H 1.189(2) 0.471(2) 0.6592(19)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Cu1 O1 1.972 1_555 1_555
S1 C2 1.803 1_555 1_555
S2 C10 1.811 1_555 1_555
O1 C1 1.250 1_555 1_555
O2 C1 1.252 1_555 1_555
O3 Cu1 1.973 1_555 1_555
O4 C9 1.255 1_555 1_555
O5 Cu1 2.130 1_555 1_555
N1 C3 1.325 1_555 1_555
N2 C3 1.341 1_555 1_555
N3 C11 1.325 1_555 1_555
N4 C11 1.342 1_555 1_555
C1 C2 1.520 1_555 1_555
C2 H1 0.971 1_555 1_555
H2 C2 0.969 1_555 1_555
C3 S1 1.766 1_555 1_555
C4 N2 1.340 1_555 1_555
C5 C4 1.372 1_555 1_555
H3 C5 0.929 1_555 1_555
C6 N1 1.353 1_555 1_555
C7 C4 1.502 1_555 1_555
H4 C7 0.960 1_555 1_555
H5 C7 0.960 1_555 1_555
H6 C7 0.961 1_555 1_555
C8 C6 1.504 1_555 1_555
H7 C8 0.960 1_555 1_555
H8 C8 0.959 1_555 1_555
H9 C8 0.961 1_555 1_555
C9 O3 1.250 1_555 1_555
C10 C9 1.512 1_555 1_555
H10 C10 0.970 1_555 1_555
H11 C10 0.970 1_555 1_555
C11 S2 1.770 1_555 1_555
C12 N4 1.349 1_555 1_555
C13 C12 1.382 1_555 1_555
H12 C13 0.930 1_555 1_555
C14 N3 1.346 1_555 1_555
C15 C12 1.497 1_555 1_555
H13 C15 0.960 1_555 1_555
H14 C15 0.960 1_555 1_555
H15 C15 0.960 1_555 1_555
C16 C14 1.493 1_555 1_555
H16 C16 0.959 1_555 1_555
H17 C16 0.960 1_555 1_555
H18 C16 0.960 1_555 1_555
C17 O5 1.405 1_555 1_555
H19 C17 0.961 1_555 1_555
H20 C17 0.960 1_555 1_555
H21 C17 0.960 1_555 1_555
H22 O5 0.893 1_555 1_555
Cu2 O6 1.970 1_555 1_555
S3 C19 1.806 1_555 1_555
S4 C27 1.805 1_555 1_555
O6 C18 1.251 1_555 1_555
O7 C18 1.261 1_555 1_555
O8 Cu2 1.975 1_555 1_555
O9 C26 1.250 1_555 1_555
O10 Cu2 2.134 1_555 1_555
N5 C20 1.344 1_555 1_555
N6 C20 1.330 1_555 1_555
N7 C28 1.349 1_555 1_555
N8 C28 1.325 1_555 1_555
C18 C19 1.517 1_555 1_555
C19 H23 0.970 1_555 1_555
H24 C19 0.970 1_555 1_555
C20 S3 1.763 1_555 1_555
C21 N6 1.347 1_555 1_555
C22 C21 1.378 1_555 1_555
H25 C22 0.929 1_555 1_555
C23 N5 1.349 1_555 1_555
C24 C21 1.502 1_555 1_555
H26 C24 0.960 1_555 1_555
H27 C24 0.960 1_555 1_555
H28 C24 0.959 1_555 1_555
C25 C23 1.497 1_555 1_555
H29 C25 0.960 1_555 1_555
H30 C25 0.960 1_555 1_555
H31 C25 0.960 1_555 1_555
C26 O8 1.256 1_555 1_555
C27 C26 1.520 1_555 1_555
H32 C27 0.970 1_555 1_555
H33 C27 0.970 1_555 1_555
C28 S4 1.756 1_555 1_555
C29 N7 1.345 1_555 1_555
C30 C29 1.362 1_555 1_555
H34 C30 0.930 1_555 1_555
C31 N8 1.356 1_555 1_555
C32 C29 1.511 1_555 1_555
H35 C32 0.960 1_555 1_555
H36 C32 0.960 1_555 1_555
H37 C32 0.960 1_555 1_555
C33 C31 1.498 1_555 1_555
H38 C33 0.961 1_555 1_555
H39 C33 0.961 1_555 1_555
H40 C33 0.958 1_555 1_555
C34 O10 1.413 1_555 1_555
H41 C34 0.960 1_555 1_555
H42 C34 0.960 1_555 1_555
H43 C34 0.961 1_555 1_555
H44 O10 0.846 1_555 1_555
O11 H45 0.821 1_555 1_555
C35 O11 1.421 1_555 1_555
H46 C35 0.960 1_555 1_555
H47 C35 0.960 1_555 1_555
H48 C35 0.960 1_555 1_555
O12 H49 0.820 1_555 1_555
C36 O12 1.388 1_555 1_555
H50 C36 0.959 1_555 1_555
H51 C36 0.960 1_555 1_555
H52 C36 0.961 1_555 1_555
O13 H53 0.820 1_555 1_555
C37 O13 1.529 1_555 1_555
H54 C37 0.960 1_555 1_555
H55 C37 0.960 1_555 1_555
H56 C37 0.960 1_555 1_555
Cu1A Cu1 2.642 1_555 1_555
S1A C2A 1.803 1_555 1_555
S2A C10A 1.811 1_555 1_555
O1A Cu1A 1.972 1_555 1_555
O2A Cu1 1.980 1_555 1_555
O3A Cu1A 1.973 1_555 1_555
O4A Cu1 1.974 1_555 1_555
O5A Cu1A 2.130 1_555 1_555
N1A C3A 1.325 1_555 1_555
N2A C3A 1.341 1_555 1_555
N3A C11A 1.325 1_555 1_555
N4A C11A 1.342 1_555 1_555
C1A O1A 1.250 1_555 1_555
C2A C1A 1.520 1_555 1_555
H1A C2A 0.971 1_555 1_555
H2A C2A 0.969 1_555 1_555
C3A S1A 1.766 1_555 1_555
C4A N2A 1.340 1_555 1_555
C5A C4A 1.372 1_555 1_555
H3A C5A 0.929 1_555 1_555
C6A N1A 1.353 1_555 1_555
C7A C4A 1.502 1_555 1_555
H4A C7A 0.960 1_555 1_555
H5A C7A 0.960 1_555 1_555
H6A C7A 0.961 1_555 1_555
C8A C6A 1.504 1_555 1_555
H7A C8A 0.960 1_555 1_555
H8A C8A 0.959 1_555 1_555
H9A C8A 0.961 1_555 1_555
C9A O3A 1.250 1_555 1_555
C10A C9A 1.512 1_555 1_555
H10A C10A 0.970 1_555 1_555
H11A C10A 0.970 1_555 1_555
C11A S2A 1.770 1_555 1_555
C12A N4A 1.349 1_555 1_555
C13A C12A 1.382 1_555 1_555
H12A C13A 0.930 1_555 1_555
C14A N3A 1.346 1_555 1_555
C15A C12A 1.497 1_555 1_555
H13A C15A 0.960 1_555 1_555
H14A C15A 0.960 1_555 1_555
H15A C15A 0.960 1_555 1_555
C16A C14A 1.493 1_555 1_555
H16A C16A 0.959 1_555 1_555
H17A C16A 0.960 1_555 1_555
H18A C16A 0.960 1_555 1_555
C17A O5A 1.405 1_555 1_555
H19A C17A 0.961 1_555 1_555
H20A C17A 0.960 1_555 1_555
H21A C17A 0.960 1_555 1_555
H22A O5A 0.893 1_555 1_555
Cu2A Cu2 2.662 1_555 1_555
S3A C19A 1.806 1_555 1_555
S4A C27A 1.805 1_555 1_555
O6A Cu2A 1.970 1_555 1_555
O7A Cu2 1.969 1_555 1_555
O8A Cu2A 1.975 1_555 1_555
O9A Cu2 1.979 1_555 1_555
O10A Cu2A 2.134 1_555 1_555
N5A C20A 1.344 1_555 1_555
N6A C20A 1.330 1_555 1_555
N7A C28A 1.349 1_555 1_555
N8A C28A 1.325 1_555 1_555
C18A O6A 1.251 1_555 1_555
C19A C18A 1.517 1_555 1_555
H23A C19A 0.970 1_555 1_555
H24A C19A 0.970 1_555 1_555
C20A S3A 1.763 1_555 1_555
C21A N6A 1.347 1_555 1_555
C22A C21A 1.378 1_555 1_555
H25A C22A 0.929 1_555 1_555
C23A N5A 1.349 1_555 1_555
C24A C21A 1.502 1_555 1_555
H26A C24A 0.960 1_555 1_555
H27A C24A 0.960 1_555 1_555
H28A C24A 0.959 1_555 1_555
C25A C23A 1.497 1_555 1_555
H29A C25A 0.960 1_555 1_555
H30A C25A 0.960 1_555 1_555
H31A C25A 0.960 1_555 1_555
C26A O8A 1.256 1_555 1_555
C27A C26A 1.520 1_555 1_555
H32A C27A 0.970 1_555 1_555
H33A C27A 0.970 1_555 1_555
C28A S4A 1.756 1_555 1_555
C29A N7A 1.345 1_555 1_555
C30A C29A 1.362 1_555 1_555
H34A C30A 0.930 1_555 1_555
C31A N8A 1.356 1_555 1_555
C32A C29A 1.511 1_555 1_555
H35A C32A 0.960 1_555 1_555
H36A C32A 0.960 1_555 1_555
H37A C32A 0.960 1_555 1_555
C33A C31A 1.498 1_555 1_555
H38A C33A 0.961 1_555 1_555
H39A C33A 0.961 1_555 1_555
H40A C33A 0.958 1_555 1_555
C34A O10A 1.413 1_555 1_555
H41A C34A 0.960 1_555 1_555
H42A C34A 0.960 1_555 1_555
H43A C34A 0.961 1_555 1_555
H44A O10A 0.846 1_555 1_555
O2 Cu1A 1.980 1_555 1_555
O4 Cu1A 1.974 1_555 1_555
C5 C6 1.377 1_555 1_555
C13 C14 1.387 1_555 1_555
O7 Cu2A 1.969 1_555 1_555
O9 Cu2A 1.979 1_555 1_555
C22 C23 1.382 1_555 1_555
C30 C31 1.369 1_555 1_555
O2A C1A 1.252 1_555 1_555
O4A C9A 1.255 1_555 1_555
C5A C6A 1.377 1_555 1_555
C13A C14A 1.387 1_555 1_555
O7A C18A 1.261 1_555 1_555
O9A C26A 1.250 1_555 1_555
C22A C23A 1.382 1_555 1_555
C30A C31A 1.369 1_555 1_555
#END

data_CSD_CIF_KICPOB
_audit_creation_date 1991-08-13
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD KICPOB
_chemical_formula_sum 'C10 H15 N1 S4'
_chemical_formula_moiety
;
C10 H15 N1 S4
;
_journal_coeditor_code "IUCr HU0303"
_journal_coden_Cambridge 591
_journal_volume 46
_journal_year 1990
_journal_page_first 2493
_journal_name_full 'Acta Crystallogr.,Sect.C:Cryst.Struct.Commun. '
loop_
_publ_author_name
"M.P.Brown"
"P.C.B.Page"
"S.Harkin"
"A.P.Marchington"
_chemical_name_systematic
;
bis((1,3-Dithian-2-ylidene)methyl)amine
;
_cell_volume   1346.784
_exptl_crystal_density_diffrn 1.37
_exptl_special_details
;
The space group is P21/n, not P21/c

;
_diffrn_ambient_temperature ?
_diffrn_special_details
;
The study was carried out at room temperature,in the range 283-303K

;
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.038
_refine_ls_wR_factor_gt 0.038
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 21/n'
_symmetry_Int_Tables_number 14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2-x,1/2+y,1/2-z
3 -x,-y,-z
4 -1/2+x,-1/2-y,-1/2+z
_cell_length_a 12.522(3)
_cell_length_b 17.81(1)
_cell_length_c 6.140(1)
_cell_angle_alpha 90
_cell_angle_beta 100.41(1)
_cell_angle_gamma 90
_cell_formula_units_Z 4
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
N 0.68
S 1.02
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
S1 S 0.1394(1) 0.4918(1) 0.0505(2)
S2 S 0.3781(1) 0.4726(1) 0.0390(2)
S3 S 0.0920(1) 0.1627(1) 0.6286(2)
S4 S -0.0350(1) 0.3046(1) 0.4821(2)
C1 C 0.1312(4) 0.5009(2) -0.2469(7)
C2 C 0.2322(4) 0.5358(2) -0.3110(7)
C3 C 0.3321(4) 0.4861(2) -0.2576(7)
C4 C 0.2588(3) 0.4370(2) 0.1140(6)
C5 C 0.0611(4) 0.1896(2) 0.8951(7)
C6 C -0.0451(4) 0.2301(2) 0.8795(7)
C7 C -0.0485(4) 0.3073(2) 0.7705(7)
C8 C 0.0869(3) 0.2528(2) 0.5056(6)
C9 C 0.2598(3) 0.3735(2) 0.2292(6)
H1 H 0.3275(16) 0.3446(16) 0.2771(52)
C10 C 0.1714(3) 0.2788(2) 0.4237(6)
H2 H 0.2391(16) 0.2484(16) 0.4461(54)
N1 N 0.1722(2) 0.3457(2) 0.3114(5)
H3 H 0.1104(17) 0.3765(15) 0.2759(56)
H4 H 0.0631(29) 0.5321(19) -0.2921(56)
H5 H 0.1134(28) 0.4487(20) -0.3013(57)
H6 H 0.2180(29) 0.5374(19) -0.4769(18)
H7 H 0.2455(28) 0.5876(9) -0.2493(52)
H8 H 0.3970(18) 0.5073(17) -0.3093(56)
H9 H 0.3199(28) 0.4335(9) -0.3130(52)
H10 H 0.0544(28) 0.1421(1) 0.9777(48)
H11 H 0.1253(19) 0.2177(17) 0.9750(52)
H12 H -0.0594(29) 0.2357(20) 1.0340(27)
H13 H -0.1087(19) 0.2030(17) 0.7925(52)
H14 H -0.1173(16) 0.3340(17) 0.7807(56)
H15 H 0.0085(21) 0.3389(16) 0.8625(50)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
S1 C1 1.818 1_555 1_555
S2 C3 1.824 1_555 1_555
S3 C5 1.813 1_555 1_555
S4 C7 1.810 1_555 1_555
C1 C2 1.523 1_555 1_555
C2 C3 1.519 1_555 1_555
C3 H8 0.998 1_555 1_555
C4 S1 1.769 1_555 1_555
C5 C6 1.501 1_555 1_555
C6 C7 1.526 1_555 1_555
C7 H14 0.996 1_555 1_555
C8 S3 1.770 1_555 1_555
C9 C4 1.333 1_555 1_555
H1 C9 0.990 1_555 1_555
C10 C8 1.334 1_555 1_555
H2 C10 0.994 1_555 1_555
N1 C9 1.380 1_555 1_555
H3 N1 0.941 1_555 1_555
H4 C1 1.014 1_555 1_555
H5 C1 0.999 1_555 1_555
H6 C2 1.002 1_555 1_555
H7 C2 1.000 1_555 1_555
H9 C3 0.999 1_555 1_555
H10 C5 0.998 1_555 1_555
H11 C5 0.997 1_555 1_555
H12 C6 1.002 1_555 1_555
H13 C6 0.999 1_555 1_555
H15 C7 1.000 1_555 1_555
S2 C4 1.759 1_555 1_555
S4 C8 1.767 1_555 1_555
C10 N1 1.378 1_555 1_555
#END

data_CSD_CIF_KIMTOR
_audit_creation_date 2013-09-11
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD KIMTOR
_database_code_depnum_ccdc_archive 'CCDC 947447'
_chemical_formula_sum 'C38 H88 Br4 N4 O7 P4 Pt2'
_chemical_formula_moiety
;
C32 H62 Br2 N4 P4 Pt2 2+,6(C1 H4 O1),2(Br1 1-),H2 O1
;
_journal_coden_Cambridge 222
_journal_volume 42
_journal_year 2013
_journal_page_first 16128
_journal_name_full 'Dalton Trans. '
loop_
_publ_author_name
"M.Schmidtendorf"
"Tania Pape"
"F.Ekkehardt Hahn"
_chemical_name_systematic
;
anti-(μ₂-1,3,5,7-tetrapropyl-5,7-dihydrobenzo[1,2-d:4,5-d']diimidazole-2,6(
1H,3H)-diylidene)-bis(ethane-1,2-diylbis(diphenylphosphine))-dibromo-di-platin
um dibromide methanol solvate monohydrate
;
_cell_volume   2776.556
_exptl_crystal_colour 'colorless'
_exptl_crystal_density_diffrn 1.85
_exptl_crystal_description 'plates'
_diffrn_ambient_temperature 153
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.0483
_refine_ls_wR_factor_gt 0.0483
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 21/n'
_symmetry_Int_Tables_number 14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2-x,1/2+y,1/2-z
3 -x,-y,-z
4 -1/2+x,-1/2-y,-1/2+z
_cell_length_a 12.9311(15)
_cell_length_b 10.7309(13)
_cell_length_c 20.245(2)
_cell_angle_alpha 90
_cell_angle_beta 98.749(2)
_cell_angle_gamma 90
_cell_formula_units_Z 2
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
Br 1.21
N 0.68
O 0.68
P 1.05
Pt 1.36
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Pt1 Pt 0.909664(17) 0.22184(2) 0.760842(12)
Br1 Br 0.75474(5) 0.08436(7) 0.72701(4)
P1 P 1.04602(12) 0.34957(15) 0.78314(9)
P2 P 0.88018(13) 0.31623(16) 0.65864(8)
C1 C 0.9430(5) 0.1378(6) 0.8531(3)
N1 N 1.0066(4) 0.0363(5) 0.8670(3)
N2 N 0.9095(4) 0.1703(5) 0.9097(3)
C2 C 1.0113(5) 0.0040(6) 0.9340(3)
C3 C 0.9485(5) 0.0909(5) 0.9617(3)
C4 C 0.9330(5) 0.0896(5) 1.0284(3)
H1 H 0.88860 0.14690 1.04630
C5 C 1.0564(5) -0.0345(6) 0.8178(3)
H2 H 1.12730 -0.06080 0.83860
H3 H 1.06390 0.02020 0.77940
C6 C 0.9935(6) -0.1481(7) 0.7930(4)
H4 H 0.92140 -0.12270 0.77400
H5 H 0.98920 -0.20540 0.83070
C7 C 1.0440(8) -0.2141(8) 0.7401(5)
H6 H 1.06400 -0.15280 0.70850
H7 H 0.99430 -0.27360 0.71620
H8 H 1.10640 -0.25870 0.76140
C8 C 0.8328(5) 0.2711(6) 0.9146(4)
H9 H 0.83780 0.33370 0.87940
H10 H 0.85010 0.31300 0.95850
C9 C 0.7222(6) 0.2218(7) 0.9071(4)
H11 H 0.71720 0.15910 0.94230
H12 H 0.70490 0.18010 0.86320
C10 C 0.6437(7) 0.3256(10) 0.9123(5)
H13 H 0.66360 0.37090 0.95430
H14 H 0.57380 0.28960 0.91130
H15 H 0.64310 0.38300 0.87460
C11 C 1.0284(6) 0.4702(6) 0.8422(4)
H16 H 1.02040 0.43230 0.88520
H17 H 0.96560 0.51850 0.82550
H18 H 1.08950 0.52530 0.84810
C12 C 1.1704(5) 0.2788(7) 0.8138(4)
H19 H 1.22420 0.34370 0.82230
H20 H 1.18920 0.22030 0.78040
H21 H 1.16570 0.23400 0.85540
C13 C 1.0667(5) 0.4293(6) 0.7065(4)
H22 H 1.10560 0.50780 0.71780
H23 H 1.10890 0.37590 0.68090
C14 C 0.9609(5) 0.4581(6) 0.6636(4)
H24 H 0.97150 0.48440 0.61830
H25 H 0.92540 0.52660 0.68410
C15 C 0.7505(5) 0.3663(7) 0.6250(4)
H26 H 0.74900 0.39320 0.57860
H27 H 0.73010 0.43590 0.65150
H28 H 0.70150 0.29700 0.62640
C16 C 0.9240(6) 0.2188(7) 0.5955(4)
H29 H 0.88480 0.14030 0.59200
H30 H 0.99880 0.20140 0.60780
H31 H 0.91200 0.26200 0.55230
Br2 Br 0.23963(8) 0.21377(11) 0.61389(6)
O1 O 0.1838(11) 0.0856(15) 0.6677(7)
C17 C 0.3934(10) 0.8767(10) 0.4714(5)
H32 H 0.41750 0.95490 0.49360
H33 H 0.33990 0.89470 0.43290
H34 H 0.45260 0.83410 0.45620
O2 O 0.3508(7) 0.8000(7) 0.5165(4)
C18 C 0.1024(12) 0.9239(14) 0.5647(7)
H35 H 0.10010 0.93370 0.61260
H36 H 0.08170 0.83880 0.55090
H37 H 0.05410 0.98330 0.53950
O3 O 0.2057(7) 0.9469(8) 0.5518(5)
C19 C 0.1105(9) 0.4515(17) 0.5311(6)
H38 H 0.11240 0.38310 0.56330
H39 H 0.14260 0.42430 0.49270
H40 H 0.03770 0.47580 0.51590
O4 O 0.1661(11) 0.5539(16) 0.5617(7)
C1B C 1.0570(5) -0.1378(6) 1.1469(3)
N1B N 0.9934(4) -0.0363(5) 1.1330(3)
N2B N 1.0905(4) -0.1703(5) 1.0903(3)
C2B C 0.9887(5) -0.0040(6) 1.0660(3)
C3B C 1.0515(5) -0.0909(5) 1.0383(3)
C4B C 1.0670(5) -0.0896(5) 0.9716(3)
H1B H 1.11140 -0.14690 0.95370
C5B C 0.9436(5) 0.0345(6) 1.1822(3)
H2B H 0.87270 0.06080 1.16140
H3B H 0.93610 -0.02020 1.22060
C6B C 1.0065(6) 0.1481(7) 1.2070(4)
H4B H 1.07860 0.12270 1.22600
H5B H 1.01080 0.20540 1.16930
C7B C 0.9560(8) 0.2141(8) 1.2599(5)
H6B H 0.93600 0.15280 1.29150
H7B H 1.00570 0.27360 1.28380
H8B H 0.89360 0.25870 1.23860
C8B C 1.1672(5) -0.2711(6) 1.0854(4)
H9B H 1.16220 -0.33370 1.12060
H10B H 1.14990 -0.31300 1.04150
C9B C 1.2778(6) -0.2218(7) 1.0929(4)
H11B H 1.28280 -0.15910 1.05770
H12B H 1.29510 -0.18010 1.13680
C10B C 1.3563(7) -0.3256(10) 1.0877(5)
H13B H 1.33640 -0.37090 1.04570
H14B H 1.42620 -0.28960 1.08870
H15B H 1.35690 -0.38300 1.12540
Pt1B Pt 1.090336(17) -0.22184(2) 1.239158(12)
Br1B Br 1.24526(5) -0.08436(7) 1.27299(4)
P1B P 0.95398(12) -0.34957(15) 1.21686(9)
P2B P 1.11982(13) -0.31623(16) 1.34136(8)
C11B C 0.9716(6) -0.4702(6) 1.1578(4)
H16B H 0.97960 -0.43230 1.11480
H17B H 1.03440 -0.51850 1.17450
H18B H 0.91050 -0.52530 1.15190
C12B C 0.8296(5) -0.2788(7) 1.1862(4)
H19B H 0.77580 -0.34370 1.17770
H20B H 0.81080 -0.22030 1.21960
H21B H 0.83430 -0.23400 1.14460
C13B C 0.9333(5) -0.4293(6) 1.2935(4)
H22B H 0.89440 -0.50780 1.28220
H23B H 0.89110 -0.37590 1.31910
C14B C 1.0391(5) -0.4581(6) 1.3364(4)
H24B H 1.02850 -0.48440 1.38170
H25B H 1.07460 -0.52660 1.31590
C15B C 1.2495(5) -0.3663(7) 1.3750(4)
H26B H 1.25100 -0.39320 1.42140
H27B H 1.26990 -0.43590 1.34850
H28B H 1.29850 -0.29700 1.37360
C16B C 1.0760(6) -0.2188(7) 1.4045(4)
H29B H 1.11520 -0.14030 1.40800
H30B H 1.00120 -0.20140 1.39220
H31B H 1.08800 -0.26200 1.44770
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Pt1 Br1 2.498 1_555 1_555
P1 Pt1 2.225 1_555 1_555
P2 Pt1 2.283 1_555 1_555
C1 Pt1 2.060 1_555 1_555
N1 C1 1.368 1_555 1_555
N2 C1 1.332 1_555 1_555
C2 N1 1.392 1_555 1_555
C3 N2 1.388 1_555 1_555
C4 C3 1.395 1_555 1_555
H1 C4 0.950 1_555 1_555
C5 N1 1.476 1_555 1_555
H2 C5 0.990 1_555 1_555
H3 C5 0.991 1_555 1_555
C6 C5 1.508 1_555 1_555
H4 C6 0.991 1_555 1_555
H5 C6 0.988 1_555 1_555
C7 C6 1.513 1_555 1_555
H6 C7 0.979 1_555 1_555
H7 C7 0.980 1_555 1_555
H8 C7 0.980 1_555 1_555
C8 N2 1.481 1_555 1_555
H9 C8 0.989 1_555 1_555
H10 C8 0.991 1_555 1_555
C9 C8 1.511 1_555 1_555
H11 C9 0.989 1_555 1_555
H12 C9 0.990 1_555 1_555
C10 C9 1.521 1_555 1_555
H13 C10 0.979 1_555 1_555
H14 C10 0.980 1_555 1_555
H15 C10 0.980 1_555 1_555
C11 P1 1.800 1_555 1_555
H16 C11 0.980 1_555 1_555
H17 C11 0.979 1_555 1_555
H18 C11 0.979 1_555 1_555
C12 P1 1.801 1_555 1_555
H19 C12 0.981 1_555 1_555
H20 C12 0.980 1_555 1_555
H21 C12 0.980 1_555 1_555
C13 P1 1.827 1_555 1_555
H22 C13 0.990 1_555 1_555
H23 C13 0.990 1_555 1_555
C14 P2 1.840 1_555 1_555
H24 C14 0.989 1_555 1_555
H25 C14 0.991 1_555 1_555
C15 P2 1.794 1_555 1_555
H26 C15 0.980 1_555 1_555
H27 C15 0.979 1_555 1_555
H28 C15 0.980 1_555 1_555
C16 P2 1.808 1_555 1_555
H29 C16 0.980 1_555 1_555
H30 C16 0.979 1_555 1_555
H31 C16 0.981 1_555 1_555
C17 H32 0.980 1_555 1_555
H33 C17 0.979 1_555 1_555
H34 C17 0.980 1_555 1_555
O2 C17 1.403 1_555 1_555
C18 H35 0.980 1_555 1_555
H36 C18 0.980 1_555 1_555
H37 C18 0.980 1_555 1_555
O3 C18 1.421 1_555 1_555
C19 H38 0.980 1_555 1_555
H39 C19 0.980 1_555 1_555
H40 C19 0.980 1_555 1_555
O4 C19 1.405 1_555 1_555
C1B N1B 1.368 1_555 1_555
N1B C2B 1.392 1_555 1_555
N2B C1B 1.332 1_555 1_555
C2B C4 1.393 1_555 1_555
C3B N2B 1.388 1_555 1_555
C4B C2 1.393 1_555 1_555
H1B C4B 0.950 1_555 1_555
C5B N1B 1.476 1_555 1_555
H2B C5B 0.990 1_555 1_555
H3B C5B 0.991 1_555 1_555
C6B C5B 1.508 1_555 1_555
H4B C6B 0.991 1_555 1_555
H5B C6B 0.988 1_555 1_555
C7B C6B 1.513 1_555 1_555
H6B C7B 0.979 1_555 1_555
H7B C7B 0.980 1_555 1_555
H8B C7B 0.980 1_555 1_555
C8B N2B 1.481 1_555 1_555
H9B C8B 0.989 1_555 1_555
H10B C8B 0.991 1_555 1_555
C9B C8B 1.511 1_555 1_555
H11B C9B 0.989 1_555 1_555
H12B C9B 0.990 1_555 1_555
C10B C9B 1.521 1_555 1_555
H13B C10B 0.979 1_555 1_555
H14B C10B 0.980 1_555 1_555
H15B C10B 0.980 1_555 1_555
Pt1B C1B 2.060 1_555 1_555
Br1B Pt1B 2.498 1_555 1_555
P1B Pt1B 2.225 1_555 1_555
P2B Pt1B 2.283 1_555 1_555
C11B P1B 1.800 1_555 1_555
H16B C11B 0.980 1_555 1_555
H17B C11B 0.979 1_555 1_555
H18B C11B 0.979 1_555 1_555
C12B P1B 1.801 1_555 1_555
H19B C12B 0.981 1_555 1_555
H20B C12B 0.980 1_555 1_555
H21B C12B 0.980 1_555 1_555
C13B P1B 1.827 1_555 1_555
H22B C13B 0.990 1_555 1_555
H23B C13B 0.990 1_555 1_555
C14B P2B 1.840 1_555 1_555
H24B C14B 0.989 1_555 1_555
H25B C14B 0.991 1_555 1_555
C15B P2B 1.794 1_555 1_555
H26B C15B 0.980 1_555 1_555
H27B C15B 0.979 1_555 1_555
H28B C15B 0.980 1_555 1_555
C16B P2B 1.808 1_555 1_555
H29B C16B 0.980 1_555 1_555
H30B C16B 0.979 1_555 1_555
H31B C16B 0.981 1_555 1_555
C2 C3 1.408 1_555 1_555
C13 C14 1.536 1_555 1_555
C2B C3B 1.408 1_555 1_555
C3B C4B 1.395 1_555 1_555
C13B C14B 1.536 1_555 1_555
#END

data_CSD_CIF_KIVNIM
_audit_creation_date 2000-07-14
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD KIVNIM
_database_code_depnum_ccdc_archive 'CCDC 134970'
_database_code_depnum_ccdc_journal 186/1796
_chemical_formula_sum 'C30.5 H36 Au1 Cl2 N4 O1.5 P1 S1'
_chemical_formula_moiety
;
C29 H30 Au1 N4 P1 S1 2+,2(Cl1 1-),1.5(C1 H4 O1)
;
_journal_coden_Cambridge 186
_journal_year 2000
_journal_page_first 735
_journal_name_full 'J.Chem.Soc.,Dalton Trans. '
loop_
_publ_author_name
"U.Abram"
"K.Ortner"
"R.Gust"
"K.Sommer"
_chemical_name_systematic
;
(2-(N,N-Dimethylaminomethyl)phenyl)-(2-diphenylphosphinobenzaldehyde 
thiosemicarbazone-N,S)-gold(iii) dichloride methanol solvate
;
_cell_volume   3418.581
_exptl_crystal_colour 'yellow'
_exptl_crystal_density_diffrn 1.581
_exptl_special_details
;
antiproliferative activity against exponentially dividing human MCF-7 breast 
cancer cells
;
_exptl_crystal_description 'needle'
_diffrn_ambient_temperature 208
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.0362
_refine_ls_wR_factor_gt 0.0362
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 21/n'
_symmetry_Int_Tables_number 14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2+x,1/2-y,1/2+z
3 -x,-y,-z
4 -1/2-x,-1/2+y,-1/2-z
_cell_length_a 16.596(3)
_cell_length_b 11.2571(6)
_cell_length_c 18.363(3)
_cell_angle_alpha 90
_cell_angle_beta 94.803(14)
_cell_angle_gamma 90
_cell_formula_units_Z 4
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
Au 1.50
Cl 0.99
N 0.68
O 0.68
P 1.05
S 1.02
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Au1 Au 0.925273(13) 0.828706(18) 0.777073(11)
P1 P 1.01460(9) 0.98241(13) 0.76283(8)
S1 S 0.83952(9) 0.67814(14) 0.80671(9)
Cl1 Cl 0.67398(11) 0.43774(14) 0.86653(9)
Cl2 Cl 0.41623(13) 0.12531(16) 0.03186(11)
C1 C 0.7724(4) 0.7720(5) 0.8501(3)
N1 N 0.7140(3) 0.7178(5) 0.8819(3)
H1 H 0.67920 0.75930 0.90410
H2 H 0.71030 0.64080 0.88060
N2 N 0.7770(3) 0.8872(4) 0.8526(3)
N3 N 0.8391(3) 0.9390(4) 0.8193(3)
C2 C 0.8370(4) 1.0534(5) 0.8197(3)
H3 H 0.79400 1.08570 0.84340
C3 C 1.0102(4) 0.7073(5) 0.7494(3)
C4 C 1.0541(4) 0.6549(6) 0.8085(4)
H4 H 1.04200 0.67360 0.85630
C5 C 1.1158(4) 0.5748(6) 0.7977(4)
H5 H 1.14540 0.53920 0.83780
C6 C 1.1331(4) 0.5482(6) 0.7266(4)
H6 H 1.17560 0.49580 0.71870
C7 C 1.0891(4) 0.5973(5) 0.6687(4)
H7 H 1.10100 0.57740 0.62110
C8 C 1.0267(3) 0.6765(5) 0.6787(3)
C9 C 0.9825(3) 0.7289(5) 0.6121(3)
H8 H 1.02170 0.75410 0.57820
H9 H 0.95290 0.79950 0.62620
N4 N 0.9238(4) 0.6425(5) 0.5739(3)
H10 H 0.946(5) 0.595(8) 0.570(5)
C10 C 0.8592(4) 0.6086(6) 0.6216(4)
H11 H 0.82300 0.55170 0.59620
H12 H 0.82890 0.67870 0.63340
H13 H 0.88350 0.57310 0.66630
C11 C 0.8876(5) 0.6939(7) 0.5028(4)
H14 H 0.85090 0.63650 0.47850
H15 H 0.93040 0.71220 0.47170
H16 H 0.85820 0.76590 0.51240
C12 C 0.9631(4) 1.1234(5) 0.7579(3)
C13 C 0.8895(4) 1.1417(5) 0.7900(3)
C14 C 0.8603(4) 1.2579(5) 0.7952(4)
H17 H 0.81270 1.27140 0.81830
C15 C 0.9001(4) 1.3525(5) 0.7669(4)
H18 H 0.87920 1.42980 0.77020
C16 C 0.9706(4) 1.3338(6) 0.7337(4)
H19 H 0.99710 1.39820 0.71360
C17 C 1.0022(4) 1.2210(6) 0.7301(4)
H20 H 1.05100 1.20960 0.70850
C18 C 1.0752(4) 0.9715(5) 0.6861(3)
C19 C 1.0480(4) 1.0152(6) 0.6179(3)
H21 H 0.99860 1.05620 0.61110
C20 C 1.0952(5) 0.9971(8) 0.5596(4)
H22 H 1.07820 1.02890 0.51350
C21 C 1.1657(5) 0.9341(8) 0.5680(4)
H23 H 1.19600 0.92100 0.52770
C22 C 1.1921(5) 0.8902(7) 0.6349(4)
H24 H 1.24100 0.84760 0.64070
C23 C 1.1477(4) 0.9077(6) 0.6945(4)
H25 H 1.16610 0.87680 0.74040
C24 C 1.0829(3) 0.9936(5) 0.8449(3)
C25 C 1.0625(4) 0.9438(6) 0.9094(3)
H26 H 1.01570 0.89690 0.90970
C26 C 1.1108(5) 0.9623(7) 0.9737(4)
H27 H 1.09660 0.92880 1.01780
C27 C 1.1800(5) 1.0305(8) 0.9726(4)
H28 H 1.21240 1.04410 1.01630
C28 C 1.2018(4) 1.0778(7) 0.9094(4)
H29 H 1.25010 1.12130 0.90900
C29 C 1.1532(4) 1.0621(6) 0.8455(4)
H30 H 1.16740 1.09770 0.80200
O1 O 0.7156(12) 0.2605(18) 0.187(2)
H31 H 0.74370 0.24960 0.22650
C30 C 0.7483(19) 0.209(2) 0.1355(11)
H32 H 0.79840 0.24930 0.12690
H33 H 0.71180 0.21180 0.09140
H34 H 0.75980 0.12690 0.14860
O2 O 0.1628(5) 0.6392(9) 0.0015(5)
H35 H 0.21090 0.65940 0.00190
C31 C 0.1577(5) 0.5346(9) 0.0372(5)
H36 H 0.20910 0.49340 0.03810
H37 H 0.11570 0.48600 0.01230
H38 H 0.14460 0.54950 0.08690
O3 O 0.0583(5) 0.3174(9) -0.0492(5)
H39 H 0.01490 0.34110 -0.06990
C32 C 0.0547(5) 0.3221(9) 0.0219(5)
H40 H 0.08080 0.39410 0.04080
H41 H 0.08210 0.25360 0.04450
H42 H -0.00140 0.32210 0.03300
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Au1 P1 2.308 1_555 1_555
P1 C12 1.801 1_555 1_555
S1 Au1 2.307 1_555 1_555
C1 S1 1.772 1_555 1_555
N1 C1 1.322 1_555 1_555
H1 N1 0.870 1_555 1_555
H2 N1 0.869 1_555 1_555
N2 C1 1.300 1_555 1_555
N3 Au1 2.091 1_555 1_555
C2 N3 1.288 1_555 1_555
H3 C2 0.940 1_555 1_555
C3 Au1 2.057 1_555 1_555
C4 C3 1.387 1_555 1_555
H4 C4 0.941 1_555 1_555
C5 C4 1.391 1_555 1_555
H5 C5 0.940 1_555 1_555
C6 C5 1.393 1_555 1_555
H6 C6 0.940 1_555 1_555
C7 C6 1.356 1_555 1_555
H7 C7 0.939 1_555 1_555
C8 C3 1.393 1_555 1_555
C9 C8 1.494 1_555 1_555
H8 C9 0.979 1_555 1_555
H9 C9 0.980 1_555 1_555
N4 C9 1.508 1_555 1_555
H10 N4 0.657 1_555 1_555
C10 N4 1.490 1_555 1_555
H11 C10 0.970 1_555 1_555
H12 C10 0.970 1_555 1_555
H13 C10 0.970 1_555 1_555
C11 N4 1.506 1_555 1_555
H14 C11 0.971 1_555 1_555
H15 C11 0.970 1_555 1_555
H16 C11 0.970 1_555 1_555
C12 C13 1.415 1_555 1_555
C13 C2 1.457 1_555 1_555
C14 C13 1.401 1_555 1_555
H17 C14 0.940 1_555 1_555
C15 C14 1.378 1_555 1_555
H18 C15 0.941 1_555 1_555
C16 C15 1.380 1_555 1_555
H19 C16 0.939 1_555 1_555
C17 C12 1.394 1_555 1_555
H20 C17 0.940 1_555 1_555
C18 P1 1.803 1_555 1_555
C19 C18 1.385 1_555 1_555
H21 C19 0.940 1_555 1_555
C20 C19 1.393 1_555 1_555
H22 C20 0.940 1_555 1_555
C21 C20 1.366 1_555 1_555
H23 C21 0.941 1_555 1_555
C22 C21 1.362 1_555 1_555
H24 C22 0.941 1_555 1_555
C23 C18 1.399 1_555 1_555
H25 C23 0.939 1_555 1_555
C24 P1 1.813 1_555 1_555
C25 C24 1.378 1_555 1_555
H26 C25 0.940 1_555 1_555
C26 C25 1.386 1_555 1_555
H27 C26 0.941 1_555 1_555
C27 C26 1.383 1_555 1_555
H28 C27 0.940 1_555 1_555
C28 C27 1.353 1_555 1_555
H29 C28 0.940 1_555 1_555
C29 C24 1.398 1_555 1_555
H30 C29 0.941 1_555 1_555
O1 H31 0.838 1_555 1_555
C30 O1 1.269 1_555 1_555
H32 C30 0.972 1_555 1_555
H33 C30 0.970 1_555 1_555
H34 C30 0.970 1_555 1_555
O2 H35 0.829 1_555 1_555
C31 O2 1.354 1_555 1_555
H36 C31 0.970 1_555 1_555
H37 C31 0.970 1_555 1_555
H38 C31 0.970 1_555 1_555
O3 H39 0.830 1_555 1_555
C32 O3 1.313 1_555 1_555
H40 C32 0.969 1_555 1_555
H41 C32 0.971 1_555 1_555
H42 C32 0.970 1_555 1_555
N2 N3 1.372 1_555 1_555
C7 C8 1.390 1_555 1_555
C16 C17 1.378 1_555 1_555
C22 C23 1.384 1_555 1_555
C28 C29 1.378 1_555 1_555
#END

data_CSD_CIF_KOMCEV
_audit_creation_date 2009-02-26
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD KOMCEV
_database_code_depnum_ccdc_archive 'CCDC 708938'
_chemical_formula_sum 'C56 H100 Cl3 Li1 O9 Si2 U2'
_chemical_formula_moiety
;
C40 H60 Cl3 O1 Si2 U2 1-,C12 H30 Li1 O6 1+,C4 H10 O2
;
_journal_coden_Cambridge 579
_journal_volume 27
_journal_year 2008
_journal_page_first 4494
_journal_name_full 'Organometallics '
loop_
_publ_author_name
"Jiaxi Wang"
"Y.Gurevich"
"M.Botoshansky"
"M.S.Eisen"
_chemical_name_systematic
;
(μ₂-Chloro)-(μ₂-oxo)-dichloro-bis(η⁵,η⁵-dimethylbis(2,3,4,5-tetram
ethyl-cyclopentadienyl)silane)-di-uranium 
tris(1,2-dimethoxyethane-O,O')-lithium 1,2-dimethoxyethane
;
_cell_volume  12853.957
_exptl_crystal_colour 'colorless'
_exptl_crystal_density_diffrn 1.615
_exptl_crystal_description 'plate'
_diffrn_ambient_temperature 220
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.0477
_refine_ls_wR_factor_gt 0.0477
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'C 2/c'
_symmetry_Int_Tables_number 15
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2+x,1/2+y,z
3 -x,y,1/2-z
4 1/2-x,1/2+y,1/2-z
5 -x,-y,-z
6 -1/2-x,-1/2-y,-z
7 x,-y,-1/2+z
8 -1/2+x,-1/2-y,-1/2+z
_cell_length_a 34.896(7)
_cell_length_b 9.601(2)
_cell_length_c 39.433(8)
_cell_angle_alpha 90
_cell_angle_beta 103.36(3)
_cell_angle_gamma 90
_cell_formula_units_Z 8
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.84
H 0.23
Cl 0.99
Li 1.30
O 0.55
Si 1.20
U 1.85
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
U1 U 0.11580 0.23965(4) 0.18220
U2 U 0.170252(14) 0.17094(4) 0.108304(10)
Cl1 Cl 0.19673(8) 0.2148(3) 0.18190(6)
Cl2 Cl 0.04476(8) 0.1242(3) 0.15634(6)
Cl3 Cl 0.11945(8) 0.2640(3) 0.05108(6)
O1 O 0.12484(17) 0.2048(5) 0.13137(13)
Si1 Si 0.10519(11) 0.4572(3) 0.25284(8)
C1 C 0.1162(4) 0.2706(11) 0.2509(3)
C2 C 0.1539(4) 0.2120(13) 0.2536(2)
C3 C 0.1517(4) 0.0702(16) 0.2434(3)
C4 C 0.1121(5) 0.0335(14) 0.2358(3)
C5 C 0.0916(4) 0.1499(14) 0.2418(2)
C6 C 0.1954(3) 0.2754(10) 0.2690(2)
H1 H 0.19500 0.34620 0.28640
H2 H 0.20620 0.31470 0.25050
H3 H 0.21170 0.19810 0.27960
C7 C 0.1843(3) -0.0304(10) 0.2452(2)
H4 H 0.17350 -0.12320 0.24010
H5 H 0.20130 -0.02890 0.26840
H6 H 0.19940 -0.00500 0.22830
C8 C 0.0916(3) -0.1048(11) 0.2271(2)
H7 H 0.11160 -0.17250 0.22510
H8 H 0.07230 -0.09840 0.20510
H9 H 0.07870 -0.13390 0.24530
C9 C 0.0478(4) 0.1546(10) 0.2426(2)
H10 H 0.03250 0.20970 0.22360
H11 H 0.04520 0.19350 0.26470
H12 H 0.03830 0.05940 0.24060
C10 C 0.0605(3) 0.4956(10) 0.2694(2)
H13 H 0.05630 0.59490 0.27120
H14 H 0.06460 0.45360 0.29240
H15 H 0.03770 0.45400 0.25400
C11 C 0.1436(3) 0.5636(10) 0.2828(2)
H16 H 0.13330 0.65550 0.28580
H17 H 0.16660 0.57220 0.27310
H18 H 0.15090 0.51750 0.30530
C12 C 0.0998(4) 0.5020(9) 0.2059(3)
C13 C 0.0642(4) 0.4698(12) 0.1772(4)
C14 C 0.0765(4) 0.4695(10) 0.1463(4)
C15 C 0.1182(5) 0.5058(10) 0.1533(3)
C16 C 0.1311(4) 0.5159(10) 0.1892(3)
C17 C 0.1746(3) 0.5612(10) 0.2062(3)
H19 H 0.18420 0.50670 0.22710
H20 H 0.17520 0.65930 0.21220
H21 H 0.19110 0.54500 0.18990
C18 C 0.1409(3) 0.5263(8) 0.1260(2)
H22 H 0.12680 0.48150 0.10480
H23 H 0.16660 0.48320 0.13390
H24 H 0.14420 0.62450 0.12160
C19 C 0.0510(3) 0.4524(10) 0.1092(2)
H25 H 0.02360 0.43970 0.10980
H26 H 0.06030 0.37090 0.09900
H27 H 0.05350 0.53390 0.09540
C20 C 0.0244(3) 0.4553(9) 0.1806(2)
H28 H 0.02320 0.50820 0.20130
H29 H 0.01820 0.35850 0.18400
H30 H 0.00550 0.49250 0.16070
Si2 Si 0.24119(12) -0.0410(3) 0.08065(9)
C21 C 0.1948(4) -0.0894(10) 0.0922(3)
C22 C 0.1891(4) -0.1001(11) 0.1267(3)
C23 C 0.1484(4) -0.092(1) 0.1250(3)
C24 C 0.1271(4) -0.0751(10) 0.0910(3)
C25 C 0.1559(4) -0.0718(9) 0.0708(3)
C26 C 0.1455(3) -0.0693(10) 0.0305(2)
H31 H 0.11950 -0.02940 0.02210
H32 H 0.14580 -0.16350 0.02170
H33 H 0.16480 -0.01330 0.02250
C27 C 0.0833(3) -0.0631(10) 0.0783(3)
H34 H 0.07850 -0.01360 0.05620
H35 H 0.07190 -0.01130 0.09460
H36 H 0.07130 -0.15470 0.07460
C28 C 0.1285(3) -0.1123(9) 0.1547(2)
H37 H 0.14520 -0.08120 0.17650
H38 H 0.12150 -0.20930 0.15670
H39 H 0.10470 -0.05620 0.14930
C29 C 0.2189(3) -0.1356(9) 0.1601(3)
H40 H 0.20460 -0.15690 0.17780
H41 H 0.23550 -0.05480 0.16710
H42 H 0.23510 -0.21460 0.15710
C30 C 0.2455(3) -0.0942(9) 0.0358(2)
H43 H 0.23730 -0.19050 0.03190
H44 H 0.27240 -0.08450 0.03320
H45 H 0.22830 -0.03520 0.01890
C31 C 0.2853(3) -0.1275(10) 0.1079(3)
H46 H 0.28140 -0.22760 0.10640
H47 H 0.28740 -0.09720 0.13170
H48 H 0.30930 -0.10390 0.10080
C32 C 0.2406(3) 0.1490(11) 0.0870(3)
C33 C 0.2184(3) 0.2490(13) 0.0636(3)
C34 C 0.2182(3) 0.3733(13) 0.0803(3)
C35 C 0.2369(4) 0.3576(13) 0.1148(4)
C36 C 0.2501(4) 0.2222(14) 0.1191(3)
C37 C 0.2793(3) 0.1746(10) 0.1513(3)
H49 H 0.27000 0.08460 0.15710
H50 H 0.28090 0.23790 0.17080
H51 H 0.30520 0.16420 0.14650
C38 C 0.2467(3) 0.4757(10) 0.1420(2)
H52 H 0.24840 0.43270 0.16450
H53 H 0.22690 0.54840 0.13830
H54 H 0.27200 0.51580 0.14130
C39 C 0.2003(3) 0.5091(10) 0.0639(2)
H55 H 0.19310 0.56920 0.08120
H56 H 0.17680 0.48480 0.04630
H57 H 0.21870 0.55740 0.05290
C40 C 0.2057(3) 0.2388(9) 0.0232(2)
H58 H 0.21040 0.14580 0.01550
H59 H 0.21950 0.30620 0.01210
H60 H 0.17770 0.25840 0.01700
O2 O 0.4611(3) 0.3319(9) 0.1432(2)
O3 O 0.4374(3) 0.3513(8) 0.0748(2)
C41 C 0.4744(3) 0.3472(10) 0.1794(3)
H61 H 0.45300 0.36690 0.19060
H62 H 0.49300 0.42390 0.18350
H63 H 0.48760 0.26230 0.18910
C42 C 0.4894(4) 0.3118(12) 0.1243(4)
H64 H 0.50230 0.22530 0.13410
H65 H 0.50890 0.38650 0.13050
C43 C 0.4734(5) 0.2985(19) 0.0874(4)
H66 H 0.49350 0.34770 0.07830
H67 H 0.47490 0.19970 0.08150
C44 C 0.4253(4) 0.3463(13) 0.0390(3)
H68 H 0.39970 0.39130 0.03330
H69 H 0.42250 0.24940 0.03180
H70 H 0.44290 0.39300 0.02690
O4 O 0.3537(3) 0.4592(11) 0.0735(2)
O5 O 0.3746(3) 0.2338(10) 0.1123(3)
C45 C 0.3381(4) 0.5943(14) 0.0632(3)
H71 H 0.35560 0.65830 0.05510
H72 H 0.33150 0.63190 0.08400
H73 H 0.31430 0.58180 0.04520
C46 C 0.3249(4) 0.3645(17) 0.0777(3)
H74 H 0.30440 0.36310 0.05600
H75 H 0.31320 0.39220 0.09700
C47 C 0.3446(5) 0.2210(15) 0.0828(3)
H76 H 0.32530 0.15040 0.08550
H77 H 0.35520 0.19480 0.06280
C48 C 0.3924(4) 0.1055(13) 0.1212(3)
H78 H 0.41140 0.11680 0.14330
H79 H 0.40590 0.07480 0.10360
H80 H 0.37300 0.03670 0.12380
O6 O 0.4257(3) 0.6367(9) 0.1087(2)
O7 O 0.3934(3) 0.5127(10) 0.1551(2)
C49 C 0.4510(4) 0.6889(13) 0.0887(3)
H81 H 0.44110 0.66160 0.06460
H82 H 0.47690 0.64820 0.09750
H83 H 0.45300 0.78960 0.09020
C50 C 0.4301(5) 0.6973(15) 0.1402(4)
H84 H 0.43130 0.79890 0.13810
H85 H 0.45510 0.66550 0.15510
C51 C 0.3982(5) 0.6570(18) 0.1577(4)
H86 H 0.40390 0.68570 0.18220
H87 H 0.37370 0.70210 0.14540
C52 C 0.3650(4) 0.4615(12) 0.1722(3)
H88 H 0.36120 0.36270 0.16750
H89 H 0.34020 0.51000 0.16400
H90 H 0.37430 0.47620 0.19710
Li1 Li 0.4096(7) 0.412(2) 0.1107(5)
O8 O 0.4115(8) 0.896(3) 0.0204(9)
O9 O 0.4654(5) 0.756(2) 0.0109(4)
C53 C 0.4331(17) 0.905(4) -0.0051(7)
H91 H 0.43230 0.81500 -0.01700
H92 H 0.42080 0.97440 -0.02250
C54 C 0.4695(15) 0.939(6) 0.0073(13)
H93 H 0.47510 0.99220 0.02910
H94 H 0.48400 0.97310 -0.00960
C55 C 0.5073(6) 0.696(3) 0.0264(6)
H95 H 0.50530 0.59640 0.03010
H96 H 0.51860 0.74100 0.04840
H97 H 0.52400 0.71230 0.01020
C56 C 0.3775(7) 0.930(2) 0.0244(5)
H98 H 0.37510 0.90490 0.04760
H99 H 0.35740 0.88240 0.00720
H100 H 0.37410 1.03020 0.02130
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
U1 Cl1 2.837 1_555 1_555
U2 Cl1 2.866 1_555 1_555
Cl2 U1 2.692 1_555 1_555
Cl3 U2 2.680 1_555 1_555
O1 U1 2.126 1_555 1_555
Si1 C1 1.838 1_555 1_555
C1 U1 2.722 1_555 1_555
C2 U1 2.835 1_555 1_555
C3 U1 2.940 1_555 1_555
C4 U1 2.920 1_555 1_555
C5 U1 2.810 1_555 1_555
C6 C2 1.559 1_555 1_555
H1 C6 0.968 1_555 1_555
H2 C6 0.971 1_555 1_555
H3 C6 0.969 1_555 1_555
C7 C3 1.481 1_555 1_555
H4 C7 0.970 1_555 1_555
H5 C7 0.969 1_555 1_555
H6 C7 0.971 1_555 1_555
C8 C4 1.510 1_555 1_555
H7 C8 0.970 1_555 1_555
H8 C8 0.970 1_555 1_555
H9 C8 0.972 1_555 1_555
C9 C5 1.537 1_555 1_555
H10 C9 0.970 1_555 1_555
H11 C9 0.971 1_555 1_555
H12 C9 0.969 1_555 1_555
C10 Si1 1.861 1_555 1_555
H13 C10 0.970 1_555 1_555
H14 C10 0.972 1_555 1_555
H15 C10 0.969 1_555 1_555
C11 Si1 1.872 1_555 1_555
H16 C11 0.970 1_555 1_555
H17 C11 0.969 1_555 1_555
H18 C11 0.971 1_555 1_555
C12 U1 2.788 1_555 1_555
C13 U1 2.828 1_555 1_555
C14 U1 2.803 1_555 1_555
C15 U1 2.807 1_555 1_555
C16 U1 2.707 1_555 1_555
C17 C16 1.572 1_555 1_555
H19 C17 0.968 1_555 1_555
H20 C17 0.970 1_555 1_555
H21 C17 0.969 1_555 1_555
C18 C15 1.490 1_555 1_555
H22 C18 0.967 1_555 1_555
H23 C18 0.971 1_555 1_555
H24 C18 0.970 1_555 1_555
C19 C14 1.535 1_555 1_555
H25 C19 0.970 1_555 1_555
H26 C19 0.969 1_555 1_555
H27 C19 0.968 1_555 1_555
C20 C13 1.433 1_555 1_555
H28 C20 0.970 1_555 1_555
H29 C20 0.971 1_555 1_555
H30 C20 0.969 1_555 1_555
Si2 C21 1.840 1_555 1_555
C21 U2 2.763 1_555 1_555
C22 U2 2.740 1_555 1_555
C23 U2 2.760 1_555 1_555
C24 U2 2.800 1_555 1_555
C25 U2 2.744 1_555 1_555
C26 C25 1.546 1_555 1_555
H31 C26 0.970 1_555 1_555
H32 C26 0.970 1_555 1_555
H33 C26 0.970 1_555 1_555
C27 C24 1.499 1_555 1_555
H34 C27 0.973 1_555 1_555
H35 C27 0.968 1_555 1_555
H36 C27 0.970 1_555 1_555
C28 C23 1.506 1_555 1_555
H37 C28 0.968 1_555 1_555
H38 C28 0.971 1_555 1_555
H39 C28 0.971 1_555 1_555
C29 C22 1.516 1_555 1_555
H40 C29 0.969 1_555 1_555
H41 C29 0.969 1_555 1_555
H42 C29 0.969 1_555 1_555
C30 Si2 1.880 1_555 1_555
H43 C30 0.970 1_555 1_555
H44 C30 0.972 1_555 1_555
H45 C30 0.970 1_555 1_555
C31 Si2 1.857 1_555 1_555
H46 C31 0.971 1_555 1_555
H47 C31 0.969 1_555 1_555
H48 C31 0.969 1_555 1_555
C32 U2 2.780 1_555 1_555
C33 U2 2.804 1_555 1_555
C34 U2 2.941 1_555 1_555
C35 U2 2.900 1_555 1_555
C36 U2 2.764 1_555 1_555
C37 C36 1.504 1_555 1_555
H49 C37 0.969 1_555 1_555
H50 C37 0.972 1_555 1_555
H51 C37 0.970 1_555 1_555
C38 C35 1.544 1_555 1_555
H52 C38 0.968 1_555 1_555
H53 C38 0.969 1_555 1_555
H54 C38 0.969 1_555 1_555
C39 C34 1.524 1_555 1_555
H55 C39 0.970 1_555 1_555
H56 C39 0.972 1_555 1_555
H57 C39 0.972 1_555 1_555
C40 C33 1.555 1_555 1_555
H58 C40 0.969 1_555 1_555
H59 C40 0.969 1_555 1_555
H60 C40 0.969 1_555 1_555
O2 C41 1.403 1_555 1_555
O3 C43 1.339 1_555 1_555
C41 H61 0.970 1_555 1_555
H62 C41 0.970 1_555 1_555
H63 C41 0.970 1_555 1_555
C42 O2 1.381 1_555 1_555
H64 C42 0.980 1_555 1_555
H65 C42 0.980 1_555 1_555
C43 C42 1.439 1_555 1_555
H66 C43 0.980 1_555 1_555
H67 C43 0.981 1_555 1_555
C44 O3 1.378 1_555 1_555
H68 C44 0.971 1_555 1_555
H69 C44 0.971 1_555 1_555
H70 C44 0.970 1_555 1_555
O4 C45 1.429 1_555 1_555
O5 C47 1.379 1_555 1_555
C45 H71 0.971 1_555 1_555
H72 C45 0.971 1_555 1_555
H73 C45 0.967 1_555 1_555
C46 O4 1.393 1_555 1_555
H74 C46 0.980 1_555 1_555
H75 C46 0.980 1_555 1_555
C47 C46 1.532 1_555 1_555
H76 C47 0.979 1_555 1_555
H77 C47 0.978 1_555 1_555
C48 O5 1.388 1_555 1_555
H78 C48 0.971 1_555 1_555
H79 C48 0.970 1_555 1_555
H80 C48 0.968 1_555 1_555
O6 C49 1.405 1_555 1_555
O7 C51 1.396 1_555 1_555
C49 H81 0.969 1_555 1_555
H82 C49 0.972 1_555 1_555
H83 C49 0.970 1_555 1_555
C50 O6 1.348 1_555 1_555
H84 C50 0.981 1_555 1_555
H85 C50 0.981 1_555 1_555
C51 C50 1.490 1_555 1_555
H86 C51 0.980 1_555 1_555
H87 C51 0.981 1_555 1_555
C52 O7 1.410 1_555 1_555
H88 C52 0.970 1_555 1_555
H89 C52 0.970 1_555 1_555
H90 C52 0.971 1_555 1_555
Li1 O2 2.097 1_555 1_555
O8 C53 1.392 1_555 1_555
O9 C54 1.771 1_555 1_555
C53 H91 0.981 1_555 1_555
H92 C53 0.981 1_555 1_555
C54 C53 1.293 1_555 1_555
H93 C54 0.980 1_555 1_555
H94 C54 0.981 1_555 1_555
C55 O9 1.559 1_555 1_555
H95 C55 0.972 1_555 1_555
H96 C55 0.968 1_555 1_555
H97 C55 0.972 1_555 1_555
C56 O8 1.275 1_555 1_555
H98 C56 0.968 1_555 1_555
H99 C56 0.970 1_555 1_555
H100 C56 0.974 1_555 1_555
U2 O1 2.027 1_555 1_555
Si1 C12 1.867 1_555 1_555
C1 C2 1.412 1_555 1_555
C1 C5 1.437 1_555 1_555
C2 C3 1.417 1_555 1_555
C3 C4 1.390 1_555 1_555
C4 C5 1.377 1_555 1_555
C12 C13 1.507 1_555 1_555
C12 C16 1.406 1_555 1_555
C13 C14 1.382 1_555 1_555
C14 C15 1.459 1_555 1_555
C15 C16 1.386 1_555 1_555
Si2 C32 1.842 1_555 1_555
C21 C22 1.423 1_555 1_555
C21 C25 1.433 1_555 1_555
C22 C23 1.408 1_555 1_555
C23 C24 1.384 1_555 1_555
C24 C25 1.420 1_555 1_555
C32 C33 1.429 1_555 1_555
C32 C36 1.418 1_555 1_555
C33 C34 1.364 1_555 1_555
C34 C35 1.374 1_555 1_555
C35 C36 1.377 1_555 1_555
O3 Li1 1.980 1_555 1_555
O4 Li1 2.200 1_555 1_555
O5 Li1 2.112 1_555 1_555
O6 Li1 2.235 1_555 1_555
O7 Li1 2.186 1_555 1_555
#END

data_CSD_CIF_KOWQAQ
_audit_creation_date 2014-11-28
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD KOWQAQ
_database_code_depnum_ccdc_archive 'CCDC 973693'
_chemical_formula_sum 'C52 H47 Cl1 N10 O8 Ru1 S1'
_chemical_formula_moiety
;
C48 H37 N8 O2 Ru1 S1 1+,2(C2 H3 N1),Cl1 O4 1-,2(H2 O1)
;
_journal_coden_Cambridge 369
_journal_volume 39
_journal_year 2014
_journal_page_first 849
_journal_name_full 'Transition Met.Chem. '
loop_
_publ_author_name
"Guang-Bin Jiang"
"Wei Li"
"Ji Wang"
"Bing-Jie Han"
"Gan-Jian Lin"
"Yang-Yin Xie"
"Hong-Liang Huang"
"Yun-Jun Liu"
_chemical_name_systematic
;
bis(2,9-dimethyl-1,10-phenanthroline)(2-(4-(methylsulfonyl)phenyl)-1H-imidazo[
4,5-f][1,10]phenanthroline)ruthenium(ii) perchlorate acetonitrile dihydrate
;
_cell_volume   4758.314
_exptl_crystal_density_diffrn 1.545
_diffrn_ambient_temperature 173
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.0393
_refine_ls_wR_factor_gt 0.0393
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 21/n'
_symmetry_Int_Tables_number 14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2-x,1/2+y,1/2-z
3 -x,-y,-z
4 -1/2+x,-1/2-y,-1/2+z
_cell_length_a 14.275(3)
_cell_length_b 18.851(3)
_cell_length_c 18.019(3)
_cell_angle_alpha 90
_cell_angle_beta 101.091(3)
_cell_angle_gamma 90
_cell_formula_units_Z 4
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
Cl 0.99
N 0.68
O 0.68
Ru 1.46
S 1.02
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Ru1 Ru 0.730952(15) 0.372205(10) 0.733871(11)
N1 N 0.84694(16) 0.30369(12) 0.72876(13)
N2 N 0.61341(16) 0.43778(11) 0.74279(13)
N3 N 0.73478(16) 0.44324(11) 0.64574(13)
N4 N 0.70868(15) 0.29624(11) 0.81221(12)
N5 N 0.62729(15) 0.31026(11) 0.66827(12)
N6 N 0.84192(16) 0.42557(12) 0.80586(12)
C1 C 0.59624(18) 0.25486(12) 0.70580(14)
C2 C 0.9197(2) 0.38211(15) 0.82762(15)
C3 C 0.64051(18) 0.24713(13) 0.78370(14)
C4 C 0.5870(2) 0.47883(14) 0.67914(16)
C5 C 0.61517(19) 0.19134(13) 0.82852(14)
S1 S 0.18011(6) -0.17967(4) 0.80438(5)
N7 N 0.42676(15) 0.10285(11) 0.69793(12)
N8 N 0.49789(16) 0.09041(11) 0.82296(13)
C6 C 0.49697(19) 0.15277(13) 0.71647(14)
C7 C 0.5028(2) 0.51967(15) 0.66497(19)
C8 C 0.54017(19) 0.14503(13) 0.79236(14)
C9 C 0.9204(2) 0.31610(15) 0.78863(16)
C10 C 0.6638(2) 0.18642(14) 0.90381(15)
H1 H 0.64890 0.14960 0.93560
C11 C 0.52612(18) 0.20687(13) 0.66983(14)
C12 C 0.9996(2) 0.40095(18) 0.88278(17)
O1 O 0.09977(17) -0.18189(12) 0.74286(15)
C13 C 0.7330(2) 0.23517(15) 0.93120(15)
H2 H 0.76690 0.23200 0.98190
O2 O 0.1647(3) -0.17577(18) 0.88014(16)
C14 C 0.7536(2) 0.28958(14) 0.88415(15)
H3 H 0.80150 0.32320 0.90410
C15 C 0.5232(2) 0.27122(14) 0.55543(15)
H4 H 0.50020 0.27780 0.50280
C16 C 0.5899(2) 0.31782(13) 0.59499(15)
H5 H 0.60980 0.35690 0.56860
C17 C 0.43089(19) 0.06755(13) 0.76419(15)
C18 C 0.2544(2) -0.08230(16) 0.71875(17)
H6 H 0.21590 -0.10400 0.67590
C19 C 0.5588(2) 0.44161(14) 0.79570(17)
C20 C 0.36807(19) 0.00737(13) 0.77190(15)
C21 C 0.3654(2) -0.01938(15) 0.84342(16)
H7 H 0.40260 0.00260 0.88670
C22 C 0.8005(2) 0.45152(15) 0.60239(16)
C23 C 0.49038(19) 0.21561(13) 0.59237(15)
H8 H 0.44430 0.18360 0.56590
C24 C 0.2538(2) -0.10777(15) 0.79051(17)
C25 C 0.4829(3) 0.56302(17) 0.5982(2)
H9 H 0.42540 0.58960 0.58750
C26 C 0.8541(2) 0.24680(15) 0.68541(17)
C27 C 0.3119(2) -0.02477(15) 0.70964(16)
H10 H 0.31270 -0.00730 0.66030
C28 C 0.9275(2) 0.51407(17) 0.88741(17)
H11 H 0.92960 0.56120 0.90640
C29 C 1.0758(2) 0.3515(2) 0.9045(2)
H12 H 1.12770 0.36350 0.94390
C30 C 0.3097(2) -0.07735(16) 0.85267(17)
H13 H 0.31010 -0.09600 0.90170
C31 C 0.8475(2) 0.49207(15) 0.83357(16)
C32 C 0.6987(3) 0.53000(17) 0.51717(19)
H14 H 0.68610 0.55730 0.47210
C33 C 0.6319(2) 0.52697(15) 0.56474(17)
C34 C 0.8960(2) 0.41726(18) 0.62385(19)
H15 H 0.91940 0.42260 0.67840
H16 H 0.94090 0.44000 0.59630
H17 H 0.89070 0.36670 0.61090
C35 C 0.6524(2) 0.48224(13) 0.62806(16)
C36 C 0.4445(2) 0.51873(17) 0.7189(2)
H18 H 0.38560 0.54370 0.71030
C37 C 0.4732(2) 0.48168(16) 0.7839(2)
H19 H 0.43540 0.48260 0.82190
C38 C 0.5866(2) 0.40405(17) 0.86933(18)
H20 H 0.56800 0.35400 0.86300
H21 H 0.55420 0.42600 0.90680
H22 H 0.65580 0.40740 0.88670
C39 C 0.9987(2) 0.26981(17) 0.80906(19)
C40 C 0.7705(2) 0.54458(15) 0.80673(18)
H23 H 0.75250 0.54230 0.75150
H24 H 0.79350 0.59240 0.82200
H25 H 0.71480 0.53360 0.82910
C41 C 1.0013(2) 0.46984(19) 0.91272(18)
H26 H 1.05360 0.48510 0.95020
C42 C 0.9998(3) 0.20868(18) 0.7661(2)
H27 H 1.04940 0.17470 0.77960
C43 C 0.9294(3) 0.19791(17) 0.7048(2)
H28 H 0.93100 0.15680 0.67450
C44 C 0.7850(2) 0.23634(17) 0.61225(19)
H29 H 0.72930 0.21000 0.62170
H30 H 0.81600 0.20950 0.57710
H31 H 0.76470 0.28260 0.59020
C45 C 0.7815(3) 0.49356(18) 0.53623(18)
H32 H 0.82760 0.49630 0.50470
C46 C 0.5449(3) 0.56641(17) 0.5508(2)
H33 H 0.53050 0.59560 0.50710
C47 C 1.0748(2) 0.2886(2) 0.8700(2)
H34 H 1.12540 0.25590 0.88610
C48 C 0.2498(3) -0.2550(2) 0.7969(3)
H35 H 0.30900 -0.25260 0.83490
H36 H 0.26530 -0.25690 0.74630
H37 H 0.21420 -0.29770 0.80540
Cl1 Cl 0.83797(5) 0.06039(4) 0.49941(4)
O3 O 0.8166(2) 0.12789(12) 0.46414(15)
O4 O 0.90215(19) 0.06917(13) 0.57035(14)
O5 O 0.75014(18) 0.02948(15) 0.51252(15)
O6 O 0.87855(19) 0.01422(14) 0.45099(14)
O7 O 0.51926(19) 0.07282(13) 0.98086(14)
H38 H 0.49(2) 0.045(11) 1.003(16)
H39 H 0.503(5) 0.079(4) 0.932(5)
O8 O 0.2965(3) 0.11107(17) 0.5543(2)
H40 H 0.292(3) 0.068(3) 0.537(3)
H41 H 0.328(4) 0.102(3) 0.591(3)
N9 N 0.0978(3) 0.1527(2) 0.5702(3)
C49 C 0.0321(5) 0.2876(3) 0.5608(5)
H42 H 0.01490 0.29860 0.60970
H43 H -0.02400 0.29370 0.52040
H44 H 0.08290 0.31970 0.55220
C50 C 0.069(2) 0.2075(8) 0.561(2)
C51 C 0.1158(5) 0.7306(4) 0.5931(4)
H45 H 0.08960 0.72160 0.63870
H46 H 0.06570 0.72380 0.54820
H47 H 0.13960 0.77940 0.59420
N10 N 0.2622(4) 0.6441(3) 0.5995(6)
C52 C 0.2006(6) 0.6772(4) 0.5904(5)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Ru1 N1 2.116 1_555 1_555
N1 C9 1.372 1_555 1_555
N2 Ru1 2.115 1_555 1_555
N3 Ru1 2.086 1_555 1_555
N4 Ru1 2.078 1_555 1_555
N5 Ru1 2.068 1_555 1_555
N6 Ru1 2.101 1_555 1_555
C1 N5 1.364 1_555 1_555
C2 N6 1.375 1_555 1_555
C3 N4 1.370 1_555 1_555
C4 N2 1.375 1_555 1_555
C5 C3 1.415 1_555 1_555
S1 O1 1.434 1_555 1_555
N7 C6 1.369 1_555 1_555
N8 C8 1.363 1_555 1_555
C6 C8 1.395 1_555 1_555
C7 C4 1.409 1_555 1_555
C8 C5 1.437 1_555 1_555
C9 C2 1.430 1_555 1_555
C10 C5 1.403 1_555 1_555
H1 C10 0.950 1_555 1_555
C11 C1 1.411 1_555 1_555
C12 C2 1.407 1_555 1_555
C13 C10 1.370 1_555 1_555
H2 C13 0.950 1_555 1_555
O2 S1 1.426 1_555 1_555
C14 N4 1.337 1_555 1_555
H3 C14 0.951 1_555 1_555
C15 H4 0.950 1_555 1_555
C16 N5 1.333 1_555 1_555
H5 C16 0.949 1_555 1_555
C17 N7 1.358 1_555 1_555
C18 H6 0.950 1_555 1_555
C19 N2 1.345 1_555 1_555
C20 C17 1.469 1_555 1_555
C21 C20 1.391 1_555 1_555
H7 C21 0.950 1_555 1_555
C22 N3 1.340 1_555 1_555
C23 C11 1.401 1_555 1_555
H8 C23 0.951 1_555 1_555
C24 S1 1.763 1_555 1_555
C25 C7 1.437 1_555 1_555
H9 C25 0.949 1_555 1_555
C26 N1 1.342 1_555 1_555
C27 C18 1.389 1_555 1_555
H10 C27 0.950 1_555 1_555
C28 H11 0.950 1_555 1_555
C29 C12 1.429 1_555 1_555
H12 C29 0.950 1_555 1_555
C30 C21 1.380 1_555 1_555
H13 C30 0.950 1_555 1_555
C31 N6 1.346 1_555 1_555
C32 H14 0.949 1_555 1_555
C33 C32 1.401 1_555 1_555
C34 C22 1.491 1_555 1_555
H15 C34 0.981 1_555 1_555
H16 C34 0.982 1_555 1_555
H17 C34 0.981 1_555 1_555
C35 N3 1.371 1_555 1_555
C36 C7 1.396 1_555 1_555
H18 C36 0.950 1_555 1_555
C37 C19 1.417 1_555 1_555
H19 C37 0.950 1_555 1_555
C38 C19 1.489 1_555 1_555
H20 C38 0.981 1_555 1_555
H21 C38 0.980 1_555 1_555
H22 C38 0.979 1_555 1_555
C39 C9 1.410 1_555 1_555
C40 C31 1.489 1_555 1_555
H23 C40 0.980 1_555 1_555
H24 C40 0.980 1_555 1_555
H25 C40 0.980 1_555 1_555
C41 C12 1.405 1_555 1_555
H26 C41 0.950 1_555 1_555
C42 C39 1.390 1_555 1_555
H27 C42 0.951 1_555 1_555
C43 C26 1.408 1_555 1_555
H28 C43 0.951 1_555 1_555
C44 C26 1.500 1_555 1_555
H29 C44 0.980 1_555 1_555
H30 C44 0.980 1_555 1_555
H31 C44 0.979 1_555 1_555
C45 C22 1.414 1_555 1_555
H32 C45 0.950 1_555 1_555
C46 C25 1.345 1_555 1_555
H33 C46 0.950 1_555 1_555
C47 C29 1.338 1_555 1_555
H34 C47 0.951 1_555 1_555
C48 S1 1.754 1_555 1_555
H35 C48 0.981 1_555 1_555
H36 C48 0.979 1_555 1_555
H37 C48 0.980 1_555 1_555
Cl1 O3 1.429 1_555 1_555
O4 Cl1 1.432 1_555 1_555
O5 Cl1 1.443 1_555 1_555
O6 Cl1 1.431 1_555 1_555
O7 H38 0.820 1_555 1_555
H39 O7 0.874 1_555 1_555
O8 H40 0.868 1_555 1_555
H41 O8 0.745 1_555 1_555
N9 C50 1.112 1_555 1_555
C49 H42 0.981 1_555 1_555
H43 C49 0.980 1_555 1_555
H44 C49 0.979 1_555 1_555
C50 C49 1.599 1_555 1_555
C51 H45 0.981 1_555 1_555
H46 C51 0.980 1_555 1_555
H47 C51 0.980 1_555 1_555
N10 C52 1.065 1_555 1_555
C52 C51 1.582 1_555 1_555
C1 C3 1.432 1_555 1_555
C4 C35 1.433 1_555 1_555
N8 C17 1.354 1_555 1_555
C6 C11 1.433 1_555 1_555
C13 C14 1.398 1_555 1_555
C15 C16 1.388 1_555 1_555
C15 C23 1.372 1_555 1_555
C18 C24 1.381 1_555 1_555
C20 C27 1.387 1_555 1_555
C24 C30 1.370 1_555 1_555
C28 C31 1.411 1_555 1_555
C28 C41 1.352 1_555 1_555
C32 C45 1.353 1_555 1_555
C33 C35 1.404 1_555 1_555
C33 C46 1.428 1_555 1_555
C36 C37 1.358 1_555 1_555
C39 C47 1.433 1_555 1_555
C42 C43 1.358 1_555 1_555
#END

data_CSD_CIF_KUNXOG
_audit_creation_date 1993-04-28
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD KUNXOG
_database_code_depnum_ccdc_archive 'CCDC 1201271'
_chemical_formula_sum 'C6 H6 Ag1 N7 O7'
_chemical_formula_moiety
;
C6 H6 Ag1 N6 O4 1+,N1 O3 1-
;
_journal_coden_Cambridge 15
_journal_volume 70
_journal_year 1992
_journal_page_first 943
_journal_name_full 'Can.J.Chem. '
loop_
_publ_author_name
"I.Segalas"
"A.L.Beauchamp"
_chemical_name_systematic
;
bis(4-Nitroimidazole)-silver nitrate
;
_cell_volume   2366.366
_exptl_crystal_colour 'colorless'
_exptl_crystal_density_diffrn 2.223
_exptl_special_details
;
related to chemotherapeutic agents

;
_diffrn_ambient_temperature ?
_diffrn_special_details
;
The study was carried out at room temperature,in the range 283-303K

;
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.021
_refine_ls_wR_factor_gt 0.021
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 2/n'
_symmetry_Int_Tables_number 13
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2-x,y,1/2-z
3 -x,-y,-z
4 -1/2+x,-y,-1/2+z
_cell_length_a 14.214(1)
_cell_length_b 12.571(2)
_cell_length_c 14.222(1)
_cell_angle_alpha 90
_cell_angle_beta 111.38(7)
_cell_angle_gamma 90
_cell_formula_units_Z 8
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
Ag 1.73
N 0.68
O 0.83
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Ag1 Ag 0.13313(2) 0.04442(2) 0.12517(2)
O1 O 0.2433(2) 0.2474(2) 0.1428(2)
O2 O 0.3897(2) 0.2943(2) 0.1425(2)
O3 O 0.0254(1) 0.2302(1) 0.1303(2)
O4 O -0.1161(1) 0.2705(1) 0.1459(1)
N1 N 0.4186(2) -0.0271(2) 0.1077(2)
N2 N 0.2812(1) 0.0396(2) 0.1212(2)
N3 N 0.3247(2) 0.2273(2) 0.1374(2)
N4 N -0.1501(2) -0.0536(2) 0.1391(2)
N5 N -0.0140(1) 0.0195(2) 0.1290(2)
N6 N -0.0551(2) 0.2055(2) 0.1379(1)
C1 C 0.3269(2) -0.0473(2) 0.1101(2)
C2 C 0.3481(2) 0.1192(2) 0.1258(2)
C3 C 0.4338(2) 0.0784(2) 0.1178(2)
C4 C -0.0605(2) -0.0704(2) 0.1309(2)
C5 C -0.0792(2) 0.0961(2) 0.1366(2)
C6 C -0.1639(2) 0.0518(2) 0.1433(2)
H1 H 0.46600 -0.07900 0.10000
H2 H 0.29600 -0.11800 0.10200
H3 H 0.49400 0.11800 0.12000
H4 H -0.19700 -0.10800 0.14200
H5 H -0.03200 -0.14000 0.12800
H6 H -0.22200 0.08900 0.14900
Ag2 Ag 0.37527(2) 0.56769(2) 0.14296(2)
O5 O 0.3323(1) 0.7425(1) 0.0106(1)
O6 O 0.3518(1) 0.7794(1) -0.1298(1)
O7 O 0.3608(1) 0.7633(1) 0.2579(1)
O8 O 0.3664(1) 0.7946(1) 0.4095(1)
N7 N 0.3793(2) 0.4553(2) -0.1406(1)
N8 N 0.3703(1) 0.5340(2) -0.0063(1)
N9 N 0.3490(1) 0.7169(2) -0.0648(2)
N10 N 0.3724(2) 0.4692(2) 0.4283(2)
N11 N 0.3734(1) 0.5497(2) 0.2914(1)
N12 N 0.3650(1) 0.7337(2) 0.3413(2)
C7 C 0.3797(2) 0.4421(2) -0.0464(2)
C8 C 0.3646(2) 0.6072(2) -0.0789(2)
C9 C 0.3702(2) 0.5601(2) -0.1628(2)
C10 C 0.3754(2) 0.4576(2) 0.3352(2)
C11 C 0.3686(2) 0.6225(2) 0.3607(2)
C12 C 0.3677(2) 0.5738(2) 0.4461(2)
H7 H 0.38400 0.39900 -0.18500
H8 H 0.38700 0.37400 -0.01100
H9 H 0.36700 0.59500 -0.22500
H10 H 0.37400 0.41200 0.47500
H11 H 0.37800 0.39000 0.30300
H12 H 0.36500 0.60800 0.50600
O9 O 0.8995(2) 0.6882(1) 0.0706(1)
O10 O 0.9175(2) 0.6897(1) 0.2276(1)
O11 O 0.8648(2) 0.5479(1) 0.1386(1)
N13 N 0.8931(2) 0.6416(2) 0.1458(1)
O12 O 0.6341(1) 0.9409(1) 0.1310(2)
O13 O 0.7004(1) 0.7928(2) 0.1107(2)
O14 O 0.5400(1) 0.8036(2) 0.0767(1)
N14 N 0.6251(1) 0.8458(2) 0.1070(1)
Ag1A Ag 0.36687(2) 0.04442(2) 0.37483(2)
O1A O 0.2567(2) 0.2474(2) 0.3572(2)
N3A N 0.1753(2) 0.2273(2) 0.3626(2)
O2A O 0.1103(2) 0.2943(2) 0.3575(2)
C2A C 0.1519(2) 0.1192(2) 0.3742(2)
N2A N 0.2188(1) 0.0396(2) 0.3788(2)
O3A O 0.4746(1) 0.2302(1) 0.3697(2)
N6A N 0.5551(2) 0.2055(2) 0.3621(1)
O4A O 0.6161(1) 0.2705(1) 0.3541(1)
C5A C 0.5792(2) 0.0961(2) 0.3634(2)
N5A N 0.5140(1) 0.0195(2) 0.3710(2)
C4A C 0.5605(2) -0.0704(2) 0.3691(2)
N4A N 0.6501(2) -0.0536(2) 0.3609(2)
C6A C 0.6639(2) 0.0518(2) 0.3567(2)
H6A H 0.72200 0.08900 0.35100
H4A H 0.69700 -0.10800 0.35800
H5A H 0.53200 -0.14000 0.37200
C1A C 0.1731(2) -0.0473(2) 0.3899(2)
N1A N 0.0814(2) -0.0271(2) 0.3923(2)
C3A C 0.0662(2) 0.0784(2) 0.3822(2)
H3A H 0.00600 0.11800 0.38000
H1A H 0.03400 -0.07900 0.40000
H2A H 0.20400 -0.11800 0.39800
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Ag1 O1 2.956 1_555 1_555
O1 N3 1.214 1_555 1_555
O2 N3 1.233 1_555 1_555
O3 Ag1 2.808 1_555 1_555
O4 N6 1.227 1_555 1_555
N1 C1 1.341 1_555 1_555
N2 Ag1 2.127 1_555 1_555
N3 C2 1.423 1_555 1_555
N4 C4 1.337 1_555 1_555
N5 Ag1 2.135 1_555 1_555
N6 O3 1.228 1_555 1_555
C1 N2 1.310 1_555 1_555
C2 N2 1.365 1_555 1_555
C3 N1 1.343 1_555 1_555
C4 N5 1.314 1_555 1_555
C5 N5 1.368 1_555 1_555
C6 N4 1.344 1_555 1_555
H1 N1 0.972 1_555 1_555
H2 C1 0.979 1_555 1_555
H3 C3 0.981 1_555 1_555
H4 N4 0.966 1_555 1_555
H5 C4 0.971 1_555 1_555
H6 C6 0.978 1_555 1_555
Ag2 O5 2.812 1_555 1_555
O5 N9 1.223 1_555 1_555
O6 N9 1.225 1_555 1_555
O7 Ag2 3.001 1_555 1_555
O8 N12 1.230 1_555 1_555
N7 C7 1.348 1_555 1_555
N8 Ag2 2.140 1_555 1_555
N9 C8 1.423 1_555 1_555
N10 C10 1.348 1_555 1_555
N11 Ag2 2.133 1_555 1_555
N12 O7 1.224 1_555 1_555
C7 N8 1.317 1_555 1_555
C8 N8 1.363 1_555 1_555
C9 N7 1.350 1_555 1_555
C10 N11 1.310 1_555 1_555
C11 N11 1.365 1_555 1_555
C12 N10 1.345 1_555 1_555
H7 N7 0.967 1_555 1_555
H8 C7 0.979 1_555 1_555
H9 C9 0.974 1_555 1_555
H10 N10 0.973 1_555 1_555
H11 C10 0.972 1_555 1_555
H12 C12 0.967 1_555 1_555
O9 N13 1.251 1_555 1_555
O10 N13 1.243 1_555 1_555
O11 N13 1.237 1_555 1_555
O12 N14 1.237 1_555 1_555
O13 N14 1.245 1_555 1_555
O14 N14 1.245 1_555 1_555
Ag1A O1A 2.956 1_555 1_555
O1A N3A 1.214 1_555 1_555
N3A O2A 1.233 1_555 1_555
C2A N3A 1.423 1_555 1_555
N2A Ag1A 2.127 1_555 1_555
O3A Ag1A 2.808 1_555 1_555
N6A O3A 1.228 1_555 1_555
O4A N6A 1.227 1_555 1_555
C5A N6A 1.416 1_555 1_555
N5A Ag1A 2.135 1_555 1_555
C4A N5A 1.314 1_555 1_555
N4A C4A 1.337 1_555 1_555
C6A C5A 1.361 1_555 1_555
H6A C6A 0.978 1_555 1_555
H4A N4A 0.966 1_555 1_555
H5A C4A 0.971 1_555 1_555
C1A N2A 1.310 1_555 1_555
N1A C1A 1.341 1_555 1_555
C3A C2A 1.364 1_555 1_555
H3A C3A 0.981 1_555 1_555
H1A N1A 0.972 1_555 1_555
H2A C1A 0.979 1_555 1_555
N6 C5 1.416 1_555 1_555
C2 C3 1.364 1_555 1_555
C5 C6 1.361 1_555 1_555
N12 C11 1.422 1_555 1_555
C8 C9 1.360 1_555 1_555
C11 C12 1.364 1_555 1_555
C2A N2A 1.365 1_555 1_555
C5A N5A 1.368 1_555 1_555
N4A C6A 1.344 1_555 1_555
N1A C3A 1.343 1_555 1_555
#END

data_CSD_CIF_KURSAR
_audit_creation_date 1993-05-14
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD KURSAR
_chemical_formula_sum 'C41 H61 Cl1 N4 O1 P4 Pd1 S2'
_chemical_formula_moiety
;
C37 H53 Cl1 N4 P4 Pd1 S2,C4 H8 O1
;
_journal_coden_Cambridge 186
_journal_year 1992
_journal_page_first 3053
_journal_name_full 'J.Chem.Soc.,Dalton Trans. '
loop_
_publ_author_name
"T.Chivers"
"M.Edwards"
"R.W.Hilts"
"A.Meetsma"
"J.C.van de Grampel"
_chemical_name_systematic
;
Chloro-bis(triethylphosphine)-(5-methyl-3,3,7,7-tetraphenyl-1,5-dithia-2,4,6,8
-tetra-aza-3,7-diphosphacyclo-octyl)-palladium tetrahydrofuran solvate
;
_cell_volume   4648.557
_exptl_crystal_colour 'orange-yellow'
_exptl_crystal_density_diffrn 1.366
_diffrn_ambient_temperature 130
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.042
_refine_ls_wR_factor_gt 0.042
_symmetry_cell_setting triclinic
_symmetry_space_group_name_H-M 'P -1'
_symmetry_Int_Tables_number 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,-z
_cell_length_a 12.969(1)
_cell_length_b 17.826(1)
_cell_length_c 20.889(1)
_cell_angle_alpha 80.237(4)
_cell_angle_beta 87.438(4)
_cell_angle_gamma 77.626(4)
_cell_formula_units_Z 4
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
Cl 0.99
N 0.68
O 0.68
P 1.05
Pd 1.50
S 1.02
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Pd1 Pd 0.20842(2) 0.01849(2) 0.72237(1)
Cl1 Cl 0.07583(7) -0.00662(5) 0.65990(4)
S1 S 0.33566(7) 0.03526(5) 0.78526(4)
S2 S 0.55058(7) 0.12603(5) 0.80256(4)
P1 P 0.14932(8) -0.06531(5) 0.80751(4)
P2 P 0.24596(8) 0.10533(6) 0.63196(4)
P3 P 0.55270(7) -0.02133(5) 0.77975(4)
P4 P 0.34727(7) 0.15568(5) 0.85122(4)
N1 N 0.4431(2) 0.0130(2) 0.7410(1)
N2 N 0.6021(2) 0.0334(2) 0.8187(1)
N3 N 0.4718(2) 0.1490(2) 0.8621(1)
N4 N 0.3086(2) 0.1305(2) 0.7869(1)
C1 C 0.2220(3) -0.0890(2) 0.8835(2)
C2 C 0.1831(5) -0.1447(3) 0.9376(2)
C3 C 0.0131(3) -0.0253(3) 0.8293(2)
C4 C -0.0001(4) 0.0517(3) 0.8535(2)
C5 C 0.1460(3) -0.1586(2) 0.7834(2)
C6 C 0.2517(4) -0.1954(2) 0.7568(2)
C7 C 0.1329(3) 0.1865(2) 0.6147(2)
C8 C 0.1121(4) 0.2368(3) 0.6676(2)
C9 C 0.3596(3) 0.1507(2) 0.6301(2)
C10 C 0.3661(4) 0.2136(3) 0.5723(2)
C11 C 0.2568(3) 0.0630(3) 0.5572(2)
C12 C 0.3491(4) -0.0060(3) 0.5579(2)
C13 C 0.6441(3) -0.0558(2) 0.7181(2)
C14 C 0.7522(3) -0.0687(2) 0.7278(2)
C15 C 0.8229(3) -0.0967(2) 0.6807(2)
C16 C 0.7857(4) -0.1127(3) 0.6251(2)
C17 C 0.6783(4) -0.1007(3) 0.6153(2)
C18 C 0.6071(3) -0.0724(2) 0.6614(2)
C19 C 0.5472(3) -0.1083(2) 0.8379(2)
C20 C 0.5166(3) -0.1702(2) 0.8161(2)
C21 C 0.5078(3) -0.2361(2) 0.8601(2)
C22 C 0.5265(4) -0.2401(2) 0.9253(2)
C23 C 0.5561(4) -0.1789(2) 0.9473(2)
C24 C 0.5680(3) -0.1140(2) 0.9036(2)
C25 C 0.2799(3) 0.2557(2) 0.8486(2)
C26 C 0.3333(3) 0.3080(2) 0.8673(2)
C27 C 0.2820(4) 0.3853(2) 0.8669(2)
C28 C 0.1782(4) 0.4096(2) 0.8488(2)
C29 C 0.1250(3) 0.3585(2) 0.8285(2)
C30 C 0.1757(3) 0.2814(2) 0.8284(2)
C31 C 0.3022(3) 0.1017(2) 0.9249(2)
C32 C 0.2012(3) 0.1219(2) 0.9493(2)
C33 C 0.1669(4) 0.0758(3) 1.0035(2)
C34 C 0.2336(4) 0.0100(3) 1.0328(2)
C35 C 0.3355(3) -0.0121(2) 1.0084(2)
C36 C 0.3697(3) 0.0342(2) 0.9554(2)
C37 C 0.6587(3) 0.1635(2) 0.8229(2)
Pd2 Pd 0.21583(2) 0.49604(2) 0.22048(1)
Cl2 Cl 0.08111(7) 0.47173(5) 0.15907(4)
S3 S 0.34317(7) 0.51344(5) 0.28340(4)
S4 S 0.55677(7) 0.60803(5) 0.29491(4)
P5 P 0.25866(8) 0.57652(6) 0.12720(4)
P6 P 0.15269(8) 0.41735(5) 0.30748(4)
P7 P 0.56177(7) 0.45720(5) 0.28073(4)
P8 P 0.35462(7) 0.63933(5) 0.34336(4)
N5 N 0.4518(2) 0.4869(2) 0.2413(1)
N6 N 0.6089(2) 0.5160(2) 0.3165(2)
N7 N 0.4786(2) 0.6358(2) 0.3530(1)
N8 N 0.3176(2) 0.6089(2) 0.2810(1)
C38 C 0.0147(3) 0.4563(2) 0.3240(2)
C39 C -0.0039(4) 0.5357(3) 0.3444(2)
C40 C 0.2189(3) 0.4002(3) 0.3859(2)
C41 C 0.1743(5) 0.3490(3) 0.4407(2)
C42 C 0.1566(3) 0.3210(2) 0.2880(2)
C43 C 0.2674(4) 0.2826(2) 0.2688(2)
C44 C 0.3719(3) 0.6214(3) 0.1256(2)
C45 C 0.3889(5) 0.6747(4) 0.0634(2)
C46 C 0.2733(4) 0.5281(3) 0.0558(2)
C47 C 0.3647(5) 0.4581(3) 0.0601(2)
C48 C 0.1474(3) 0.6577(2) 0.1044(2)
C49 C 0.1232(4) 0.7122(3) 0.1539(3)
C50 C 0.6549(3) 0.4208(2) 0.2203(2)
C51 C 0.7618(3) 0.4103(2) 0.2307(2)
C52 C 0.8353(3) 0.3812(2) 0.1859(2)
C53 C 0.8014(4) 0.3610(2) 0.1308(2)
C54 C 0.6945(4) 0.3712(3) 0.1201(2)
C55 C 0.6212(3) 0.4009(2) 0.1646(2)
C56 C 0.5610(3) 0.3729(2) 0.3427(2)
C57 C 0.5302(3) 0.3085(2) 0.3269(2)
C58 C 0.5271(4) 0.2438(2) 0.3731(2)
C59 C 0.5537(4) 0.2427(2) 0.4362(2)
C60 C 0.5841(4) 0.3065(3) 0.4533(2)
C61 C 0.5885(3) 0.3708(2) 0.4067(2)
C62 C 0.2848(3) 0.7392(2) 0.3372(2)
C63 C 0.1820(3) 0.7630(2) 0.3149(2)
C64 C 0.1285(3) 0.8396(2) 0.3136(2)
C65 C 0.1786(3) 0.8926(2) 0.3350(2)
C66 C 0.2813(4) 0.8698(2) 0.3552(2)
C67 C 0.3351(3) 0.7928(2) 0.3572(2)
C68 C 0.3100(3) 0.5885(2) 0.4192(2)
C69 C 0.2077(3) 0.6095(2) 0.4419(2)
C70 C 0.1735(4) 0.5660(3) 0.4971(2)
C71 C 0.2406(4) 0.5011(3) 0.5291(2)
C72 C 0.3430(4) 0.4803(2) 0.5069(2)
C73 C 0.3775(3) 0.5237(2) 0.4521(2)
C74 C 0.6650(3) 0.6485(2) 0.3104(2)
O1 O 0.0308(3) 0.2421(3) 0.0756(3)
C75 C 0.1081(5) 0.2218(4) 0.1228(3)
C76 C 0.1827(4) 0.2738(3) 0.1077(2)
C77 C 0.1728(5) 0.3001(4) 0.0359(3)
C78 C 0.0568(5) 0.2990(5) 0.0258(3)
O2 O 0.9413(9) 0.2511(5) 0.4128(6)
C79 C 0.9984(6) 0.1934(6) 0.4639(4)
C80 C 0.9588(8) 0.1370(9) 0.4863(4)
C81 C 0.8493(6) 0.1538(6) 0.4680(4)
C82 C 0.8488(6) 0.2016(4) 0.4046(3)
H1 H 0.288(4) -0.108(3) 0.871(2)
H2 H 0.225(3) -0.038(2) 0.903(2)
H3 H 0.227(4) -0.150(2) 0.978(2)
H4 H 0.119(4) -0.131(3) 0.948(2)
H5 H 0.190(4) -0.193(3) 0.933(2)
H6 H -0.003(4) -0.062(3) 0.861(2)
H7 H -0.023(3) -0.015(2) 0.790(2)
H8 H 0.034(4) 0.088(3) 0.827(2)
H9 H 0.035(4) 0.040(3) 0.891(2)
H10 H -0.072(4) 0.072(3) 0.858(2)
H11 H 0.125(4) -0.188(3) 0.817(2)
H12 H 0.089(4) -0.149(2) 0.751(2)
H13 H 0.246(3) -0.244(3) 0.741(2)
H14 H 0.269(3) -0.159(3) 0.720(2)
H15 H 0.303(4) -0.205(3) 0.785(2)
H16 H 0.143(3) 0.216(2) 0.574(2)
H17 H 0.070(3) 0.160(2) 0.613(2)
H18 H 0.106(3) 0.204(2) 0.712(2)
H19 H 0.165(4) 0.261(3) 0.674(2)
H20 H 0.049(4) 0.279(3) 0.659(2)
H21 H 0.363(3) 0.167(3) 0.665(2)
H22 H 0.417(4) 0.113(3) 0.631(2)
H23 H 0.373(3) 0.190(2) 0.532(2)
H24 H 0.299(3) 0.261(2) 0.571(2)
H25 H 0.429(4) 0.233(2) 0.575(2)
H26 H 0.192(4) 0.049(2) 0.562(2)
H27 H 0.262(3) 0.103(2) 0.517(2)
H28 H 0.345(3) -0.043(2) 0.596(2)
H29 H 0.416(4) 0.010(3) 0.559(2)
H30 H 0.346(3) -0.025(2) 0.517(2)
H31 H 0.779(3) -0.052(2) 0.767(2)
H32 H 0.900(4) -0.105(2) 0.689(2)
H33 H 0.827(3) -0.131(2) 0.589(2)
H34 H 0.651(3) -0.104(2) 0.575(2)
H35 H 0.535(4) -0.065(2) 0.654(2)
H36 H 0.501(3) -0.165(2) 0.772(2)
H37 H 0.490(3) -0.282(2) 0.842(2)
H38 H 0.527(3) -0.283(3) 0.958(2)
H39 H 0.568(3) -0.183(2) 0.988(2)
H40 H 0.591(3) -0.076(3) 0.918(2)
H41 H 0.399(4) 0.291(3) 0.879(2)
H42 H 0.318(3) 0.422(3) 0.881(2)
H43 H 0.142(4) 0.456(3) 0.848(2)
H44 H 0.050(4) 0.376(2) 0.818(2)
H45 H 0.141(4) 0.249(3) 0.818(2)
H46 H 0.158(4) 0.167(3) 0.928(2)
H47 H 0.100(4) 0.090(2) 1.019(2)
H48 H 0.216(3) -0.020(2) 1.072(2)
H49 H 0.378(4) -0.054(3) 1.025(2)
H50 H 0.443(4) 0.022(2) 0.940(2)
H51 H 0.636(3) 0.218(3) 0.818(2)
H52 H 0.680(3) 0.145(2) 0.870(2)
H53 H 0.719(4) 0.148(2) 0.795(2)
H54 H -0.028(4) 0.463(2) 0.290(2)
H55 H -0.010(3) 0.418(2) 0.355(2)
H56 H -0.084(4) 0.559(2) 0.346(2)
H57 H 0.032(4) 0.570(2) 0.313(2)
H58 H 0.025(4) 0.530(3) 0.378(2)
H59 H 0.217(4) 0.443(3) 0.395(2)
H60 H 0.289(4) 0.373(3) 0.377(2)
H61 H 0.213(4) 0.342(3) 0.478(2)
H62 H 0.191(3) 0.293(3) 0.428(2)
H63 H 0.113(4) 0.362(3) 0.447(2)
H64 H 0.131(3) 0.292(2) 0.326(2)
H65 H 0.113(4) 0.324(2) 0.257(2)
H66 H 0.289(3) 0.315(3) 0.231(2)
H67 H 0.262(3) 0.233(3) 0.254(2)
H68 H 0.317(4) 0.276(2) 0.304(2)
H69 H 0.421(4) 0.590(3) 0.133(2)
H70 H 0.368(3) 0.648(3) 0.160(2)
H71 H 0.399(3) 0.647(2) 0.026(2)
H72 H 0.324(4) 0.712(3) 0.060(2)
H73 H 0.449(4) 0.698(2) 0.068(2)
H74 H 0.207(4) 0.511(2) 0.059(2)
H75 H 0.276(3) 0.567(2) 0.014(2)
H76 H 0.365(3) 0.431(2) 0.022(2)
H77 H 0.352(3) 0.423(2) 0.102(2)
H78 H 0.433(4) 0.473(3) 0.064(2)
H79 H 0.158(3) 0.679(2) 0.057(2)
H80 H 0.092(4) 0.630(2) 0.095(2)
H81 H 0.112(3) 0.686(3) 0.202(2)
H82 H 0.185(4) 0.731(2) 0.161(2)
H83 H 0.067(4) 0.749(3) 0.147(2)
H84 H 0.788(3) 0.425(2) 0.271(2)
H85 H 0.912(4) 0.377(2) 0.196(2)
H86 H 0.849(3) 0.343(2) 0.095(2)
H87 H 0.676(3) 0.358(3) 0.086(2)
H88 H 0.554(4) 0.414(3) 0.155(2)
H89 H 0.511(3) 0.306(2) 0.282(2)
H90 H 0.512(3) 0.198(3) 0.360(2)
H91 H 0.559(3) 0.200(3) 0.466(2)
H92 H 0.603(3) 0.308(2) 0.497(2)
H93 H 0.614(4) 0.407(3) 0.418(2)
H94 H 0.157(4) 0.730(3) 0.302(2)
H95 H 0.051(4) 0.856(2) 0.300(2)
H96 H 0.135(3) 0.942(3) 0.330(2)
H97 H 0.310(3) 0.905(3) 0.367(2)
H98 H 0.404(4) 0.778(2) 0.370(2)
H99 H 0.158(4) 0.651(3) 0.419(2)
H100 H 0.110(4) 0.582(3) 0.512(2)
H101 H 0.218(3) 0.468(3) 0.561(2)
H102 H 0.384(4) 0.440(3) 0.528(2)
H103 H 0.448(4) 0.510(2) 0.438(2)
H104 H 0.721(4) 0.627(2) 0.284(2)
H105 H 0.638(3) 0.704(3) 0.304(2)
H106 H 0.676(3) 0.634(2) 0.360(2)
H107 H 0.0755(5) 0.2277(4) 0.1654(3)
H108 H 0.1454(5) 0.1677(4) 0.1235(3)
H109 H 0.1638(4) 0.3184(3) 0.1308(2)
H110 H 0.2549(4) 0.2458(3) 0.1189(2)
H111 H 0.1870(5) 0.3524(4) 0.0226(3)
H112 H 0.2200(5) 0.2635(4) 0.0119(3)
H113 H 0.0122(5) 0.3502(5) 0.0290(3)
H114 H 0.0474(5) 0.2855(5) -0.0168(3)
H115 H 1.0711(6) 0.1787(6) 0.4483(4)
H116 H 0.9972(6) 0.2223(6) 0.5000(4)
H117 H 0.9947(8) 0.0942(9) 0.4642(4)
H118 H 0.9659(8) 0.1206(9) 0.5334(4)
H119 H 0.8203(6) 0.1088(6) 0.4627(4)
H120 H 0.8077(6) 0.1812(6) 0.5006(4)
H121 H 0.8653(6) 0.1704(4) 0.3696(3)
H122 H 0.7792(6) 0.2361(4) 0.3972(3)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Pd1 Cl1 2.364 1_555 1_555
S1 Pd1 2.253 1_555 1_555
S2 N2 1.626 1_555 1_555
P1 Pd1 2.334 1_555 1_555
P2 Pd1 2.334 1_555 1_555
P3 N1 1.616 1_555 1_555
P4 N3 1.617 1_555 1_555
N1 S1 1.651 1_555 1_555
N2 P3 1.615 1_555 1_555
N3 S2 1.624 1_555 1_555
N4 S1 1.664 1_555 1_555
C1 P1 1.823 1_555 1_555
C2 C1 1.517 1_555 1_555
C3 P1 1.826 1_555 1_555
C4 C3 1.515 1_555 1_555
C5 P1 1.827 1_555 1_555
C6 C5 1.513 1_555 1_555
C7 P2 1.826 1_555 1_555
C8 C7 1.518 1_555 1_555
C9 P2 1.823 1_555 1_555
C10 C9 1.515 1_555 1_555
C11 P2 1.834 1_555 1_555
C12 C11 1.520 1_555 1_555
C13 P3 1.806 1_555 1_555
C14 C13 1.390 1_555 1_555
C15 C14 1.396 1_555 1_555
C16 C15 1.373 1_555 1_555
C17 C16 1.382 1_555 1_555
C18 C13 1.397 1_555 1_555
C19 P3 1.812 1_555 1_555
C20 C19 1.399 1_555 1_555
C21 C20 1.386 1_555 1_555
C22 C21 1.381 1_555 1_555
C23 C22 1.383 1_555 1_555
C24 C19 1.393 1_555 1_555
C25 P4 1.802 1_555 1_555
C26 C25 1.388 1_555 1_555
C27 C26 1.395 1_555 1_555
C28 C27 1.372 1_555 1_555
C29 C28 1.383 1_555 1_555
C30 C25 1.391 1_555 1_555
C31 P4 1.815 1_555 1_555
C32 C31 1.380 1_555 1_555
C33 C32 1.397 1_555 1_555
C34 C33 1.367 1_555 1_555
C35 C34 1.395 1_555 1_555
C36 C31 1.399 1_555 1_555
C37 S2 1.773 1_555 1_555
Pd2 Cl2 2.366 1_555 1_555
S3 Pd2 2.259 1_555 1_555
S4 N6 1.629 1_555 1_555
P5 Pd2 2.337 1_555 1_555
P6 Pd2 2.331 1_555 1_555
P7 N5 1.621 1_555 1_555
P8 N7 1.616 1_555 1_555
N5 S3 1.651 1_555 1_555
N6 P7 1.616 1_555 1_555
N7 S4 1.620 1_555 1_555
N8 S3 1.655 1_555 1_555
C38 P6 1.816 1_555 1_555
C39 C38 1.514 1_555 1_555
C40 P6 1.832 1_555 1_555
C41 C40 1.513 1_555 1_555
C42 P6 1.821 1_555 1_555
C43 C42 1.521 1_555 1_555
C44 P5 1.813 1_555 1_555
C45 C44 1.512 1_555 1_555
C46 P5 1.829 1_555 1_555
C47 C46 1.519 1_555 1_555
C48 P5 1.826 1_555 1_555
C49 C48 1.514 1_555 1_555
C50 P7 1.811 1_555 1_555
C51 C50 1.381 1_555 1_555
C52 C51 1.388 1_555 1_555
C53 C52 1.379 1_555 1_555
C54 C53 1.382 1_555 1_555
C55 C50 1.387 1_555 1_555
C56 P7 1.811 1_555 1_555
C57 C56 1.387 1_555 1_555
C58 C57 1.379 1_555 1_555
C59 C58 1.373 1_555 1_555
C60 C59 1.385 1_555 1_555
C61 C56 1.391 1_555 1_555
C62 P8 1.802 1_555 1_555
C63 C62 1.386 1_555 1_555
C64 C63 1.389 1_555 1_555
C65 C64 1.395 1_555 1_555
C66 C65 1.370 1_555 1_555
C67 C62 1.393 1_555 1_555
C68 P8 1.823 1_555 1_555
C69 C68 1.384 1_555 1_555
C70 C69 1.388 1_555 1_555
C71 C70 1.379 1_555 1_555
C72 C71 1.381 1_555 1_555
C73 C68 1.387 1_555 1_555
C74 S4 1.775 1_555 1_555
O1 C75 1.386 1_555 1_555
C75 C76 1.467 1_555 1_555
C76 C77 1.496 1_555 1_555
C77 C78 1.533 1_555 1_555
C78 O1 1.408 1_555 1_555
O2 C79 1.455 1_555 1_555
C79 C80 1.238 1_555 1_555
C80 C81 1.442 1_555 1_555
C81 C82 1.448 1_555 1_555
C82 O2 1.664 1_555 1_555
H1 C1 0.895 1_555 1_555
H2 C1 1.066 1_555 1_555
H3 C2 1.019 1_555 1_555
H4 C2 0.844 1_555 1_555
H5 C2 0.868 1_555 1_555
H6 C3 0.900 1_555 1_555
H7 C3 0.934 1_555 1_555
H8 C4 0.949 1_555 1_555
H9 C4 0.894 1_555 1_555
H10 C4 0.932 1_555 1_555
H11 C5 0.872 1_555 1_555
H12 C5 0.992 1_555 1_555
H13 C6 0.996 1_555 1_555
H14 C6 0.970 1_555 1_555
H15 C6 0.878 1_555 1_555
H16 C7 0.940 1_555 1_555
H17 C7 1.031 1_555 1_555
H18 C8 1.019 1_555 1_555
H19 C8 0.911 1_555 1_555
H20 C8 0.986 1_555 1_555
H21 C9 0.835 1_555 1_555
H22 C9 0.888 1_555 1_555
H23 C10 0.995 1_555 1_555
H24 C10 1.073 1_555 1_555
H25 C10 0.959 1_555 1_555
H26 C11 0.923 1_555 1_555
H27 C11 1.015 1_555 1_555
H28 C12 0.951 1_555 1_555
H29 C12 0.972 1_555 1_555
H30 C12 0.976 1_555 1_555
H31 C14 1.016 1_555 1_555
H32 C15 0.998 1_555 1_555
H33 C16 0.967 1_555 1_555
H34 C17 0.943 1_555 1_555
H35 C18 0.932 1_555 1_555
H36 C20 0.937 1_555 1_555
H37 C21 1.029 1_555 1_555
H38 C22 0.934 1_555 1_555
H39 C23 0.859 1_555 1_555
H40 C24 0.896 1_555 1_555
H41 C26 0.872 1_555 1_555
H42 C27 0.970 1_555 1_555
H43 C28 0.857 1_555 1_555
H44 C29 0.978 1_555 1_555
H45 C30 0.864 1_555 1_555
H46 C32 0.931 1_555 1_555
H47 C33 0.911 1_555 1_555
H48 C34 0.946 1_555 1_555
H49 C35 0.857 1_555 1_555
H50 C36 0.981 1_555 1_555
H51 C37 0.942 1_555 1_555
H52 C37 1.014 1_555 1_555
H53 C37 0.974 1_555 1_555
H54 C38 0.896 1_555 1_555
H55 C38 0.956 1_555 1_555
H56 C39 1.034 1_555 1_555
H57 C39 0.990 1_555 1_555
H58 C39 0.791 1_555 1_555
H59 C40 0.812 1_555 1_555
H60 C40 0.961 1_555 1_555
H61 C41 0.922 1_555 1_555
H62 C41 1.052 1_555 1_555
H63 C41 0.791 1_555 1_555
H64 C42 0.958 1_555 1_555
H65 C42 0.866 1_555 1_555
H66 C43 0.965 1_555 1_555
H67 C43 1.002 1_555 1_555
H68 C43 0.974 1_555 1_555
H69 C44 0.755 1_555 1_555
H70 C44 0.920 1_555 1_555
H71 C45 0.982 1_555 1_555
H72 C45 0.951 1_555 1_555
H73 C45 0.974 1_555 1_555
H74 C46 0.968 1_555 1_555
H75 C46 1.023 1_555 1_555
H76 C47 0.998 1_555 1_555
H77 C47 1.015 1_555 1_555
H78 C47 0.988 1_555 1_555
H79 C48 1.013 1_555 1_555
H80 C48 0.998 1_555 1_555
H81 C49 1.051 1_555 1_555
H82 C49 0.959 1_555 1_555
H83 C49 0.869 1_555 1_555
H84 C51 1.016 1_555 1_555
H85 C52 1.010 1_555 1_555
H86 C53 0.999 1_555 1_555
H87 C54 0.847 1_555 1_555
H88 C55 0.876 1_555 1_555
H89 C57 0.992 1_555 1_555
H90 C58 0.964 1_555 1_555
H91 C59 0.890 1_555 1_555
H92 C60 0.962 1_555 1_555
H93 C61 0.855 1_555 1_555
H94 C63 0.817 1_555 1_555
H95 C64 1.024 1_555 1_555
H96 C65 0.931 1_555 1_555
H97 C66 0.868 1_555 1_555
H98 C67 0.914 1_555 1_555
H99 C69 0.946 1_555 1_555
H100 C70 0.873 1_555 1_555
H101 C71 0.895 1_555 1_555
H102 C72 0.862 1_555 1_555
H103 C73 0.942 1_555 1_555
H104 C74 0.946 1_555 1_555
H105 C74 0.964 1_555 1_555
H106 C74 1.033 1_555 1_555
H107 C75 0.980 1_555 1_555
H108 C75 0.980 1_555 1_555
H109 C76 0.980 1_555 1_555
H110 C76 0.980 1_555 1_555
H111 C77 0.981 1_555 1_555
H112 C77 0.982 1_555 1_555
H113 C78 0.981 1_555 1_555
H114 C78 0.980 1_555 1_555
H115 C79 0.979 1_555 1_555
H116 C79 0.981 1_555 1_555
H117 C80 0.980 1_555 1_555
H118 C80 0.980 1_555 1_555
H119 C81 0.980 1_555 1_555
H120 C81 0.980 1_555 1_555
H121 C82 0.981 1_555 1_555
H122 C82 0.979 1_555 1_555
P4 N4 1.618 1_555 1_555
C17 C18 1.386 1_555 1_555
C23 C24 1.379 1_555 1_555
C29 C30 1.391 1_555 1_555
C35 C36 1.381 1_555 1_555
P8 N8 1.621 1_555 1_555
C54 C55 1.386 1_555 1_555
C60 C61 1.382 1_555 1_555
C66 C67 1.395 1_555 1_555
C72 C73 1.383 1_555 1_555
#END

data_CSD_CIF_KUWLIX
_audit_creation_date 1993-06-17
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD KUWLIX
_chemical_formula_sum 'C60 H59 Cl2 N5 O8 P4 Pt2'
_chemical_formula_moiety
;
C58 H56 N4 P4 Pt2 2+,2(Cl1 O4 1-),C2 H3 N1
;
_journal_coden_Cambridge 186
_journal_year 1993
_journal_page_first 179
_journal_name_full 'J.Chem.Soc.,Dalton Trans. '
loop_
_publ_author_name
"Hon-Kay Yip"
"Chi-Ming Che"
"Shie-Ming Peng"
_chemical_name_systematic
;
bis(μ₂-bis(Diphenylphosphino)methane)-bis(1-methylimidazole)-di-platinum(i)
 diperchlorate acetonitrile solvate
;
_cell_volume   6156.420
_exptl_crystal_density_diffrn 1.687
_diffrn_ambient_temperature ?
_diffrn_special_details
;
The study was carried out at room temperature,in the range 283-303K

;
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.026
_refine_ls_wR_factor_gt 0.026
_symmetry_cell_setting orthorhombic
_symmetry_space_group_name_H-M 'P c a 21'
_symmetry_Int_Tables_number 29
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2-x,y,1/2+z
3 1/2+x,-y,z
4 -x,-y,1/2+z
_cell_length_a 22.860(9)
_cell_length_b 13.041(8)
_cell_length_c 20.651(7)
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
Cl 0.92
N 0.68
O 0.68
P 1.05
Pt 1.48
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Pt1 Pt 0.37719(3) 0.72377(5) 0.06729(5)
Pt2 Pt 0.47184(3) 0.74286(6) 0.00034
P1 P 0.32633(20) 0.7248(4) -0.02761(20)
P2 P 0.42248(23) 0.8680(4) -0.05294(24)
P3 P 0.43854(21) 0.6962(4) 0.15116(22)
P4 P 0.50614(21) 0.5969(4) 0.04843(20)
C1 C 0.3631(8) 0.7997(13) -0.0911(7)
C2 C 0.4770(7) 0.5813(14) 0.1284(8)
N1 N 0.2998(6) 0.7149(11) 0.1224(6)
C3 C 0.2660(9) 0.7919(13) 0.1374(9)
N2 N 0.2180(6) 0.7613(13) 0.1693(7)
C4 C 0.2234(9) 0.6619(17) 0.1794(9)
C5 C 0.2721(8) 0.6294(14) 0.1486(9)
C6 C 0.1700(9) 0.8286(19) 0.1881(12)
N3 N 0.5499(6) 0.7646(11) -0.0505(6)
C7 C 0.5642(8) 0.7335(16) -0.1101(9)
N4 N 0.6195(7) 0.7578(14) -0.1258(8)
C8 C 0.6444(8) 0.8049(15) -0.0736(11)
C9 C 0.6017(9) 0.8076(15) -0.0296(9)
C10 C 0.6466(12) 0.734(3) -0.1858(12)
C11 C 0.2511(7) 0.7693(13) -0.0191(7)
C12 C 0.2336(8) 0.8715(15) -0.0370(9)
C13 C 0.1785(9) 0.9055(16) -0.0237(9)
C14 C 0.1400(9) 0.8401(16) 0.0047(13)
C15 C 0.1541(7) 0.7395(16) 0.0171(9)
C16 C 0.2104(7) 0.7079(13) 0.0053(10)
C17 C 0.3200(8) 0.6008(13) -0.0641(8)
C18 C 0.3331(9) 0.5146(17) -0.0289(8)
C19 C 0.3269(9) 0.4173(13) -0.0567(10)
C20 C 0.3030(9) 0.4064(17) -0.1165(11)
C21 C 0.2897(11) 0.4923(18) -0.1541(9)
C22 C 0.2957(9) 0.5879(14) -0.1265(8)
C23 C 0.3860(9) 0.9768(13) -0.0120(8)
C24 C 0.3613(10) 1.0515(12) -0.0500(9)
C25 C 0.3263(12) 1.1285(15) -0.0239(11)
C26 C 0.3154(11) 1.1252(15) 0.0403(10)
C27 C 0.3401(11) 1.0520(14) 0.0814(11)
C28 C 0.3768(11) 0.9809(14) 0.0505(10)
C29 C 0.4653(8) 0.9280(13) -0.1167(8)
C30 C 0.5082(10) 0.9993(19) -0.0961(9)
C31 C 0.5449(10) 1.0353(16) -0.1440(12)
C32 C 0.5407(11) 1.0001(22) -0.2089(13)
C33 C 0.4983(12) 0.9368(19) -0.2261(12)
C34 C 0.4586(8) 0.8998(14) -0.1795(9)
C35 C 0.4036(7) 0.6703(14) 0.2294(8)
C36 C 0.3704(8) 0.7517(16) 0.2574(8)
C37 C 0.3444(9) 0.7377(17) 0.3160(9)
C38 C 0.3534(10) 0.6490(19) 0.3467(9)
C39 C 0.3815(13) 0.5704(18) 0.3224(11)
C40 C 0.4082(9) 0.5832(16) 0.2616(9)
C41 C 0.4991(7) 0.7835(14) 0.1740(8)
C42 C 0.5297(8) 0.7647(17) 0.2318(8)
C43 C 0.5792(9) 0.8201(16) 0.2458(9)
C44 C 0.5971(10) 0.8921(18) 0.2039(10)
C45 C 0.5670(11) 0.9162(17) 0.1515(11)
C46 C 0.5174(10) 0.8644(14) 0.1350(9)
C47 C 0.5856(8) 0.5913(13) 0.0567(8)
C48 C 0.6130(8) 0.6338(16) 0.1121(8)
C49 C 0.6771(9) 0.6359(18) 0.1106(10)
C50 C 0.7059(8) 0.6026(15) 0.0593(12)
C51 C 0.6803(8) 0.5646(14) 0.0064(11)
C52 C 0.6192(7) 0.5591(13) 0.0041(9)
C53 C 0.4917(7) 0.4813(14) 0.0044(9)
C54 C 0.4984(9) 0.3830(14) 0.0328(9)
C55 C 0.4901(9) 0.2938(13) -0.0026(13)
C56 C 0.4771(9) 0.3017(17) -0.0692(10)
C57 C 0.4722(11) 0.3994(17) -0.0977(9)
C58 C 0.4778(9) 0.4837(15) -0.0596(8)
Cl1 Cl 0.9456(3) 0.3906(5) 0.7477(3)
O1 O 0.9081(9) 0.3391(13) 0.7849(8)
O2 O 1.0010(9) 0.3726(16) 0.7626(11)
O3 O 0.9400(9) 0.3511(17) 0.6890(8)
O4 O 0.9317(9) 0.4918(16) 0.7428(9)
Cl2 Cl 0.7464(3) 0.9598(5) 0.7876(3)
O5 O 0.7635(12) 0.8618(15) 0.8073(14)
O6 O 0.7397(12) 0.9537(17) 0.7246(9)
O7 O 0.7006(9) 0.9718(17) 0.8162(12)
O8 O 0.7912(9) 1.0276(17) 0.8039(8)
C59 C 0.5863(20) 0.763(3) -0.3327(20)
C60 C 0.6242(21) 0.673(3) -0.3573(19)
N5 N 0.6459(12) 0.6136(19) -0.3726(14)
H1 H 0.33700 0.85100 -0.11800
H2 H 0.38100 0.75400 -0.13100
H3 H 0.44900 0.51600 0.12400
H4 H 0.51000 0.55800 0.15600
H5 H 0.27700 0.86600 0.12200
H6 H 0.19700 0.61600 0.20300
H7 H 0.28700 0.55300 0.14200
H8 H 0.13900 0.78300 0.21100
H9 H 0.18300 0.88200 0.21700
H10 H 0.15000 0.85700 0.14800
H11 H 0.53400 0.70100 -0.14200
H12 H 0.68600 0.83100 -0.07400
H13 H 0.60600 0.83400 0.01600
H14 H 0.68300 0.75400 -0.20300
H15 H 0.63900 0.65500 -0.20400
H16 H 0.61700 0.76500 -0.23200
H17 H 0.26600 0.92100 -0.06100
H18 H 0.16400 0.96900 -0.04800
H19 H 0.10000 0.86900 0.01300
H20 H 0.12400 0.69300 0.04200
H21 H 0.22200 0.63000 0.01000
H22 H 0.34700 0.52200 0.01600
H23 H 0.34100 0.35200 -0.02900
H24 H 0.30300 0.33300 -0.13700
H25 H 0.27400 0.47800 -0.20100
H26 H 0.28600 0.65000 -0.15200
H27 H 0.37000 1.05300 -0.10500
H28 H 0.31900 1.20400 -0.05100
H29 H 0.28600 1.18000 0.05300
H30 H 0.33900 1.06600 0.13300
H31 H 0.39000 0.92000 0.07700
H32 H 0.51200 1.02200 -0.05000
H33 H 0.57500 1.09000 -0.13600
H34 H 0.57300 1.03000 -0.23500
H35 H 0.49600 0.91200 -0.28000
H36 H 0.43000 0.84200 -0.19400
H37 H 0.36800 0.82100 0.23300
H38 H 0.31900 0.79700 0.33300
H39 H 0.34400 0.64700 0.39300
H40 H 0.37600 0.49900 0.34000
H41 H 0.43000 0.51800 0.23900
H42 H 0.50900 0.71700 0.26300
H43 H 0.60400 0.80200 0.28600
H44 H 0.63800 0.92100 0.20600
H45 H 0.58100 0.97200 0.11700
H46 H 0.49500 0.87300 0.09100
H47 H 0.58900 0.65800 0.14900
H48 H 0.70000 0.65900 0.15100
H49 H 0.75100 0.60600 0.06000
H50 H 0.70500 0.54800 -0.03800
H51 H 0.59800 0.53900 -0.04000
H52 H 0.51300 0.37200 0.07900
H53 H 0.47800 0.22000 0.00500
H54 H 0.46300 0.23500 -0.10700
H55 H 0.46500 0.40700 -0.14800
H56 H 0.47100 0.55200 -0.08500
H57 H 0.54700 0.73800 -0.31600
H58 H 0.60700 0.79400 -0.29200
H59 H 0.58000 0.81900 -0.36300
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Pt1 Pt2 2.580 1_555 1_555
Pt2 P2 2.269 1_555 1_555
P1 Pt1 2.279 1_555 1_555
P2 C1 1.805 1_555 1_555
P3 Pt1 2.257 1_555 1_555
P4 Pt2 2.286 1_555 1_555
C1 P1 1.838 1_555 1_555
C2 P3 1.800 1_555 1_555
N1 Pt1 2.107 1_555 1_555
C3 N1 1.304 1_555 1_555
N2 C3 1.341 1_555 1_555
C4 N2 1.319 1_555 1_555
C5 N1 1.392 1_555 1_555
C6 N2 1.458 1_555 1_555
N3 Pt2 2.090 1_555 1_555
C7 N3 1.336 1_555 1_555
N4 C7 1.343 1_555 1_555
C8 N4 1.365 1_555 1_555
C9 N3 1.379 1_555 1_555
C10 N4 1.420 1_555 1_555
C11 P1 1.824 1_555 1_555
C12 C11 1.440 1_555 1_555
C13 C12 1.363 1_555 1_555
C14 C13 1.359 1_555 1_555
C15 C14 1.375 1_555 1_555
C16 C11 1.327 1_555 1_555
C17 P1 1.790 1_555 1_555
C18 C17 1.372 1_555 1_555
C19 C18 1.400 1_555 1_555
C20 C19 1.358 1_555 1_555
C21 C20 1.397 1_555 1_555
C22 C17 1.413 1_555 1_555
C23 P2 1.850 1_555 1_555
C24 C23 1.372 1_555 1_555
C25 C24 1.392 1_555 1_555
C26 C25 1.350 1_555 1_555
C27 C26 1.397 1_555 1_555
C28 C23 1.309 1_555 1_555
C29 P2 1.818 1_555 1_555
C30 C29 1.417 1_555 1_555
C31 C30 1.379 1_555 1_555
C32 C31 1.420 1_555 1_555
C33 C32 1.322 1_555 1_555
C34 C29 1.357 1_555 1_555
C35 P3 1.834 1_555 1_555
C36 C35 1.427 1_555 1_555
C37 C36 1.361 1_555 1_555
C38 C37 1.335 1_555 1_555
C39 C38 1.310 1_555 1_555
C40 C35 1.320 1_555 1_555
C41 P3 1.853 1_555 1_555
C42 C41 1.405 1_555 1_555
C43 C42 1.373 1_555 1_555
C44 C43 1.341 1_555 1_555
C45 C44 1.320 1_555 1_555
C46 C41 1.392 1_555 1_555
C47 P4 1.826 1_555 1_555
C48 C47 1.417 1_555 1_555
C49 C48 1.466 1_555 1_555
C50 C49 1.321 1_555 1_555
C51 C50 1.335 1_555 1_555
C52 C47 1.395 1_555 1_555
C53 P4 1.791 1_555 1_555
C54 C53 1.418 1_555 1_555
C55 C54 1.387 1_555 1_555
C56 C55 1.411 1_555 1_555
C57 C56 1.408 1_555 1_555
C58 C53 1.360 1_555 1_555
Cl1 O1 1.333 1_555 1_555
O2 Cl1 1.324 1_555 1_555
O3 Cl1 1.323 1_555 1_555
O4 Cl1 1.361 1_555 1_555
Cl2 O5 1.397 1_555 1_555
O6 Cl2 1.312 1_555 1_555
O7 Cl2 1.212 1_555 1_555
O8 Cl2 1.394 1_555 1_555
C59 C60 1.545 1_555 1_555
C60 N5 0.973 1_555 1_555
H1 C1 1.055 1_555 1_555
H2 C1 1.096 1_555 1_555
H3 C2 1.069 1_555 1_555
H4 C2 0.993 1_555 1_555
H5 C3 1.048 1_555 1_555
H6 C4 0.980 1_555 1_555
H7 C5 1.062 1_555 1_555
H8 C6 1.039 1_555 1_555
H9 C6 0.964 1_555 1_555
H10 C6 1.016 1_555 1_555
H11 C7 1.044 1_555 1_555
H12 C8 1.010 1_555 1_555
H13 C9 1.007 1_555 1_555
H14 C10 0.942 1_555 1_555
H15 C10 1.110 1_555 1_555
H16 C10 1.238 1_555 1_555
H17 C12 1.100 1_555 1_555
H18 C13 1.023 1_555 1_555
H19 C14 1.004 1_555 1_555
H20 C15 1.051 1_555 1_555
H21 C16 1.054 1_555 1_555
H22 C18 0.985 1_555 1_555
H23 C19 1.075 1_555 1_555
H24 C20 1.047 1_555 1_555
H25 C21 1.050 1_555 1_555
H26 C22 0.991 1_555 1_555
H27 C24 1.153 1_555 1_555
H28 C25 1.145 1_555 1_555
H29 C26 1.015 1_555 1_555
H30 C27 1.081 1_555 1_555
H31 C28 1.011 1_555 1_555
H32 C30 1.001 1_555 1_555
H33 C31 1.005 1_555 1_555
H34 C32 0.994 1_555 1_555
H35 C33 1.160 1_555 1_555
H36 C34 1.042 1_555 1_555
H37 C36 1.036 1_555 1_555
H38 C37 1.029 1_555 1_555
H39 C38 0.980 1_555 1_555
H40 C39 1.007 1_555 1_555
H41 C40 1.090 1_555 1_555
H42 C42 1.013 1_555 1_555
H43 C43 1.033 1_555 1_555
H44 C44 1.009 1_555 1_555
H45 C45 1.067 1_555 1_555
H46 C46 1.049 1_555 1_555
H47 C48 0.991 1_555 1_555
H48 C49 1.030 1_555 1_555
H49 C50 1.032 1_555 1_555
H50 C51 1.098 1_555 1_555
H51 C52 1.064 1_555 1_555
H52 C54 1.021 1_555 1_555
H53 C55 1.014 1_555 1_555
H54 C56 1.212 1_555 1_555
H55 C57 1.056 1_555 1_555
H56 C58 1.045 1_555 1_555
H57 C59 1.016 1_555 1_555
H58 C59 1.046 1_555 1_555
H59 C59 0.972 1_555 1_555
P4 C2 1.792 1_555 1_555
C4 C5 1.350 1_555 1_555
C8 C9 1.334 1_555 1_555
C15 C16 1.373 1_555 1_555
C21 C22 1.378 1_555 1_555
C27 C28 1.404 1_555 1_555
C33 C34 1.408 1_555 1_555
C39 C40 1.406 1_555 1_555
C45 C46 1.363 1_555 1_555
C51 C52 1.399 1_555 1_555
C57 C58 1.358 1_555 1_555
#END

data_CSD_CIF_LABXIW
_audit_creation_date 2003-07-09
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD LABXIW
_database_code_depnum_ccdc_archive 'CCDC 197676'
_chemical_formula_sum 'C44 H36 N3 O5 Re1'
_chemical_formula_moiety
;
C40 H28 N3 O4 Re1,C4 H8 O1
;
_journal_coden_Cambridge 4
_journal_volume 125
_journal_year 2003
_journal_page_first 3706
_journal_name_full 'J.Am.Chem.Soc. '
loop_
_publ_author_name
"E.Hevia"
"J.Perez"
"V.Riera"
"D.Miguel"
"P.Campomanes"
"M.I.Menendez"
"T.L.Sordo"
"S.Garcia-Granda"
_chemical_name_systematic
;
(2,2'-Bipyridine-N,N')-tricarbonyl-(3,3,4,4-tetraphenylazetidin-2-one-N)-rheni
um tetrahydrofuran solvate
;
_cell_volume   7222.872
_exptl_crystal_colour 'orange'
_exptl_crystal_density_diffrn 1.606
_exptl_crystal_description 'prismatic'
_diffrn_ambient_temperature 293
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.0402
_refine_ls_wR_factor_gt 0.0402
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'C 2/c'
_symmetry_Int_Tables_number 15
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2+x,1/2+y,z
3 x,-y,1/2+z
4 1/2+x,1/2-y,1/2+z
5 -x,-y,-z
6 -1/2-x,-1/2-y,-z
7 -x,y,-1/2-z
8 -1/2-x,-1/2+y,-1/2-z
_cell_length_a 16.7859(1)
_cell_length_b 19.0409(2)
_cell_length_c 22.9624(2)
_cell_angle_alpha 90
_cell_angle_beta 100.2153(5)
_cell_angle_gamma 90
_cell_formula_units_Z 8
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
N 0.68
O 0.68
Re 1.35
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Re1 Re 0.316648(12) 0.068082(10) 0.553012(9)
N1 N 0.4018(2) -0.00095(19) 0.60975(17)
N2 N 0.4044(2) 0.13787(19) 0.60567(18)
N3 N 0.2538(2) 0.07498(19) 0.62782(17)
C1 C 0.3838(3) 0.0597(3) 0.4926(2)
O1 O 0.4234(2) 0.0552(2) 0.45751(17)
C2 C 0.2418(3) -0.0001(3) 0.5112(2)
O2 O 0.1982(2) -0.0391(2) 0.48448(17)
C3 C 0.2563(3) 0.1366(3) 0.5018(2)
O3 O 0.2249(2) 0.1765(2) 0.46786(16)
O4 O 0.3523(2) 0.07324(17) 0.71504(16)
C4 C 0.2826(3) 0.0732(2) 0.6860(2)
C5 C 0.1998(3) 0.0746(2) 0.7065(2)
C6 C 0.1665(3) 0.0648(2) 0.6363(2)
C7 C 0.3981(3) -0.0714(2) 0.6071(2)
H1 H 0.35480 -0.09270 0.58250
C8 C 0.4571(3) -0.1134(3) 0.6399(2)
H2 H 0.45410 -0.16210 0.63700
C9 C 0.5200(3) -0.0816(3) 0.6768(2)
H3 H 0.56000 -0.10880 0.69940
C10 C 0.5241(3) -0.0092(3) 0.6806(2)
H4 H 0.56610 0.01290 0.70590
C11 C 0.4640(3) 0.0297(2) 0.6457(2)
C12 C 0.4649(3) 0.1076(2) 0.6446(2)
C13 C 0.5231(3) 0.1482(3) 0.6802(2)
H5 H 0.56410 0.12700 0.70700
C14 C 0.5193(3) 0.2205(3) 0.6751(2)
H6 H 0.55810 0.24840 0.69810
C15 C 0.4578(3) 0.2509(3) 0.6358(2)
H7 H 0.45410 0.29950 0.63230
C16 C 0.4015(3) 0.2083(3) 0.6015(2)
H8 H 0.36030 0.22900 0.57460
C17 C 0.1075(3) 0.1214(3) 0.6114(2)
C18 C 0.0263(3) 0.1168(3) 0.6170(2)
H9 H 0.00890 0.07850 0.63660
C19 C -0.0292(3) 0.1682(3) 0.5939(2)
H10 H -0.08330 0.16380 0.59740
C20 C -0.0033(4) 0.2262(3) 0.5656(3)
H11 H -0.04040 0.26020 0.54930
C21 C 0.0781(4) 0.2335(3) 0.5616(2)
H12 H 0.09580 0.27290 0.54350
C22 C 0.1324(3) 0.1818(3) 0.5847(2)
H13 H 0.18690 0.18730 0.58250
C23 C 0.1408(3) -0.0100(3) 0.6174(2)
C24 C 0.1918(3) -0.0663(2) 0.6370(2)
H14 H 0.23930 -0.05750 0.66380
C25 C 0.1748(3) -0.1348(3) 0.6183(2)
H15 H 0.20960 -0.17110 0.63300
C26 C 0.1042(3) -0.1489(3) 0.5769(2)
H16 H 0.09200 -0.19450 0.56390
C27 C 0.0536(3) -0.0942(3) 0.5558(2)
H17 H 0.00700 -0.10330 0.52840
C28 C 0.0708(3) -0.0250(3) 0.5750(2)
H18 H 0.03610 0.01120 0.55970
C29 C 0.1861(3) 0.0183(2) 0.7505(2)
C30 C 0.2490(3) 0.0001(3) 0.7956(2)
H19 H 0.29910 0.02170 0.79750
C31 C 0.2392(4) -0.0494(3) 0.8379(3)
H20 H 0.28280 -0.06140 0.86720
C32 C 0.1648(3) -0.0812(3) 0.8369(3)
H21 H 0.15730 -0.11340 0.86580
C33 C 0.1027(3) -0.0638(3) 0.7923(3)
H22 H 0.05290 -0.08600 0.79040
C34 C 0.1116(3) -0.0144(3) 0.7499(2)
H23 H 0.06760 -0.00290 0.72080
C35 C 0.1852(3) 0.1482(3) 0.7298(2)
C36 C 0.1192(3) 0.1619(3) 0.7578(2)
H24 H 0.08390 0.12570 0.76320
C37 C 0.1062(3) 0.2282(3) 0.7775(2)
H25 H 0.06160 0.23630 0.79550
C38 C 0.1576(3) 0.2832(3) 0.7713(2)
H26 H 0.14860 0.32770 0.78550
C39 C 0.2230(3) 0.2707(3) 0.7433(2)
H27 H 0.25800 0.30710 0.73820
C40 C 0.2361(3) 0.2044(3) 0.7231(2)
H28 H 0.28020 0.19680 0.70440
O5 O 0.6038(4) 0.1369(4) 0.5382(3)
C41 C 0.6588(3) 0.1760(2) 0.50918(19)
H29 H 0.67260 0.14870 0.47670
H30 H 0.63350 0.21940 0.49330
C42 C 0.7294(4) 0.1909(3) 0.5509(3)
H31 H 0.73540 0.24120 0.55670
H32 H 0.77680 0.17320 0.53700
C43 C 0.7210(4) 0.1559(4) 0.6081(3)
H33 H 0.70390 0.18900 0.63550
H34 H 0.77150 0.13420 0.62660
C44 C 0.6566(4) 0.1012(3) 0.5886(3)
H35 H 0.67970 0.05840 0.57590
H36 H 0.62690 0.09010 0.62010
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Re1 N1 2.193 1_555 1_555
N1 C7 1.344 1_555 1_555
N2 Re1 2.183 1_555 1_555
N3 Re1 2.173 1_555 1_555
C1 Re1 1.943 1_555 1_555
O1 C1 1.135 1_555 1_555
C2 Re1 1.939 1_555 1_555
O2 C2 1.142 1_555 1_555
C3 Re1 1.921 1_555 1_555
O3 C3 1.147 1_555 1_555
O4 C4 1.240 1_555 1_555
C4 N3 1.338 1_555 1_555
C5 C4 1.545 1_555 1_555
C6 N3 1.525 1_555 1_555
C7 H1 0.931 1_555 1_555
C8 C7 1.387 1_555 1_555
H2 C8 0.930 1_555 1_555
C9 C8 1.372 1_555 1_555
H3 C9 0.930 1_555 1_555
C10 C9 1.382 1_555 1_555
H4 C10 0.931 1_555 1_555
C11 N1 1.344 1_555 1_555
C12 N2 1.357 1_555 1_555
C13 C12 1.392 1_555 1_555
H5 C13 0.930 1_555 1_555
C14 C13 1.382 1_555 1_555
H6 C14 0.929 1_555 1_555
C15 C14 1.373 1_555 1_555
H7 C15 0.930 1_555 1_555
C16 N2 1.345 1_555 1_555
H8 C16 0.929 1_555 1_555
C17 C6 1.506 1_555 1_555
C18 C17 1.394 1_555 1_555
H9 C18 0.931 1_555 1_555
C19 C18 1.390 1_555 1_555
H10 C19 0.930 1_555 1_555
C20 C19 1.390 1_555 1_555
H11 C20 0.930 1_555 1_555
C21 C20 1.393 1_555 1_555
H12 C21 0.931 1_555 1_555
C22 C17 1.401 1_555 1_555
H13 C22 0.931 1_555 1_555
C23 C6 1.529 1_555 1_555
C24 C23 1.396 1_555 1_555
H14 C24 0.932 1_555 1_555
C25 C24 1.387 1_555 1_555
H15 C25 0.929 1_555 1_555
C26 C25 1.407 1_555 1_555
H16 C26 0.929 1_555 1_555
C27 C26 1.377 1_555 1_555
H17 C27 0.929 1_555 1_555
C28 C23 1.416 1_555 1_555
H18 C28 0.930 1_555 1_555
C29 C5 1.518 1_555 1_555
C30 C29 1.385 1_555 1_555
H19 C30 0.930 1_555 1_555
C31 C30 1.384 1_555 1_555
H20 C31 0.931 1_555 1_555
C32 C31 1.384 1_555 1_555
H21 C32 0.928 1_555 1_555
C33 C32 1.366 1_555 1_555
H22 C33 0.931 1_555 1_555
C34 C29 1.395 1_555 1_555
H23 C34 0.930 1_555 1_555
C35 C5 1.535 1_555 1_555
C36 C35 1.401 1_555 1_555
H24 C36 0.931 1_555 1_555
C37 C36 1.371 1_555 1_555
H25 C37 0.930 1_555 1_555
C38 C37 1.380 1_555 1_555
H26 C38 0.930 1_555 1_555
C39 C38 1.388 1_555 1_555
H27 C39 0.929 1_555 1_555
C40 C35 1.395 1_555 1_555
H28 C40 0.931 1_555 1_555
O5 C41 1.438 1_555 1_555
C41 H29 0.970 1_555 1_555
H30 C41 0.970 1_555 1_555
C42 C41 1.414 1_555 1_555
H31 C42 0.970 1_555 1_555
H32 C42 0.969 1_555 1_555
C43 C42 1.502 1_555 1_555
H33 C43 0.969 1_555 1_555
H34 C43 0.971 1_555 1_555
C44 O5 1.491 1_555 1_555
H35 C44 0.969 1_555 1_555
H36 C44 0.972 1_555 1_555
C5 C6 1.621 1_555 1_555
C10 C11 1.386 1_555 1_555
C11 C12 1.484 1_555 1_555
C15 C16 1.381 1_555 1_555
C21 C22 1.382 1_555 1_555
C27 C28 1.403 1_555 1_555
C33 C34 1.381 1_555 1_555
C39 C40 1.376 1_555 1_555
C43 C44 1.511 1_555 1_555
#END

data_CSD_CIF_LAQTEC
_audit_creation_date 2000-04-05
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD LAQTEC
_database_code_depnum_ccdc_archive 'CCDC 138413'
_database_code_depnum_ccdc_journal 186/1657
_chemical_formula_sum 'C14.5 H33 B9 N3 O6 Ta1'
_chemical_formula_moiety
;
C11 H29 B9 N3 O6 Ta1,0.5(C7 H8)
;
_journal_coden_Cambridge 186
_journal_year 1999
_journal_page_first 3867
_journal_name_full 'J.Chem.Soc.,Dalton Trans. '
loop_
_publ_author_name
"A.S.Batsanov"
"A.V.Churakov"
"J.A.K.Howard"
"A.K.Hughes"
"A.L.Johnson"
"A.J.Kingsley"
"I.S.Neretin"
"K.Wade"
_chemical_name_systematic
;
tris(N,N-Dimethylcarbamato-O,O')-(η⁵-7,8-dicarba-nido-undecaborate(11))-tan
talum(v) toluene solvate
;
_chemical_name_common
;
3,3,3-tris(N,N-Dimethylcarbamato-O,O')-1,2-dicarba-3-tantala-closo-dodecaboran
e(11) toluene solvate
;
_cell_volume   2655.911
_exptl_crystal_colour 'colorless'
_exptl_crystal_density_diffrn 1.56
_exptl_special_details
;
isostructural with the niobium analogue

;
_exptl_crystal_description 'block'
_diffrn_ambient_temperature 150
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.0329
_refine_ls_wR_factor_gt 0.0329
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 21/c'
_symmetry_Int_Tables_number 14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 x,1/2-y,1/2+z
3 -x,-y,-z
4 -x,-1/2+y,-1/2-z
_cell_length_a 12.297(2)
_cell_length_b 17.424(3)
_cell_length_c 13.308(3)
_cell_angle_alpha 90
_cell_angle_beta 111.34(5)
_cell_angle_gamma 90
_cell_formula_units_Z 4
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
B 0.83
N 0.68
O 0.68
Ta 1.43
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Ta1 Ta 0.56426(2) 0.244567(9) 0.622243(14)
C1 C 0.3841(4) 0.1694(2) 0.5838(4)
H1 H 0.4044(46) 0.1254(30) 0.6318(42)
C2 C 0.3685(5) 0.2483(2) 0.6369(4)
H2 H 0.3757(47) 0.2474(23) 0.7138(47)
B1 B 0.3788(5) 0.3223(3) 0.5625(5)
H3 H 0.4026(45) 0.3740(29) 0.6088(40)
B2 B 0.4046(5) 0.2829(3) 0.4497(5)
H4 H 0.4506(51) 0.3141(33) 0.3989(49)
B3 B 0.4103(5) 0.1825(3) 0.4699(5)
H5 H 0.4636(41) 0.1335(25) 0.4507(40)
B4 B 0.2452(5) 0.1932(3) 0.5794(5)
H6 H 0.2084(56) 0.1626(34) 0.6401(54)
B5 B 0.2409(5) 0.2923(3) 0.5603(5)
H7 H 0.1956(49) 0.328(3) 0.6026(46)
B6 B 0.2613(6) 0.3129(3) 0.4375(5)
H8 H 0.2219(45) 0.3610(28) 0.3960(43)
B7 B 0.2794(5) 0.2248(4) 0.3797(5)
H9 H 0.2511(47) 0.2129(32) 0.2916(47)
B8 B 0.2718(6) 0.1505(3) 0.4681(5)
H10 H 0.2521(45) 0.1007(30) 0.4571(43)
B9 B 0.1775(5) 0.2316(4) 0.4481(5)
H11 H 0.0769(59) 0.2289(38) 0.4076(61)
O1 O 0.6504(3) 0.2391(2) 0.5128(3)
O2 O 0.7524(3) 0.2468(2) 0.6848(3)
N1 N 0.8483(4) 0.2440(3) 0.5650(4)
C3 C 0.7528(5) 0.2430(3) 0.5878(4)
C4 C 0.8423(6) 0.2412(4) 0.4533(5)
H12 H 0.8786(32) 0.1937(11) 0.4415(10)
H13 H 0.8839(31) 0.2855(13) 0.4391(11)
H14 H 0.7605(6) 0.2428(24) 0.4043(5)
C5 C 0.9650(6) 0.2491(4) 0.6512(6)
H15 H 1.0047(17) 0.2958(14) 0.6415(22)
H16 H 1.0115(15) 0.2040(13) 0.6482(24)
H17 H 0.9563(6) 0.2509(27) 0.7216(6)
O3 O 0.6134(3) 0.3647(2) 0.6082(3)
O4 O 0.5904(3) 0.3209(2) 0.7517(3)
N2 N 0.6430(4) 0.4468(2) 0.7515(4)
C6 C 0.6166(5) 0.3785(3) 0.7037(4)
C7 C 0.6656(6) 0.5127(3) 0.6948(5)
H18 H 0.7441(18) 0.5338(17) 0.7355(20)
H19 H 0.6071(26) 0.5536(11) 0.6872(35)
H20 H 0.6618(42) 0.4981(7) 0.6216(15)
C8 C 0.6454(6) 0.4570(3) 0.8611(5)
H21 H 0.7182(17) 0.4835(21) 0.907(1)
H22 H 0.6420(36) 0.4066(3) 0.8953(13)
H23 H 0.5779(20) 0.4883(20) 0.8617(6)
O5 O 0.6180(3) 0.1231(2) 0.6291(3)
O6 O 0.5930(3) 0.1798(2) 0.7645(3)
N3 N 0.6573(4) 0.0553(2) 0.7874(3)
C9 C 0.6242(5) 0.1183(3) 0.7272(4)
C10 C 0.6874(6) -0.0147(3) 0.7420(5)
H24 H 0.6386(34) -0.0583(8) 0.7481(41)
H25 H 0.7703(14) -0.0281(18) 0.7809(29)
H26 H 0.6745(46) -0.0070(11) 0.6649(12)
C11 C 0.6633(6) 0.0546(3) 0.8992(4)
H27 H 0.7405(14) 0.0359(24) 0.9480(6)
H28 H 0.6023(25) 0.0206(20) 0.9069(8)
H29 H 0.6513(40) 0.1069(5) 0.9224(12)
C12 C 0.0015(11) 0.0180(7) 0.8258(11)
C13 C -0.0472(15) 0.0647(7) 0.7358(13)
H30 H -0.0843(24) 0.1121(10) 0.7419(18)
C14 C -0.0423(16) 0.0428(10) 0.6371(12)
H31 H -0.0760(24) 0.0750(13) 0.5750(14)
C15 C 0.0113(15) -0.0258(10) 0.6284(12)
H32 H 0.0147(21) -0.0409(13) 0.5602(14)
C16 C 0.0601(16) -0.0725(8) 0.7184(15)
H33 H 0.0971(25) -0.1198(10) 0.7124(20)
C17 C 0.0552(14) -0.0506(7) 0.8171(13)
H34 H 0.0889(22) -0.0828(10) 0.8792(15)
C18 C 0.0001(20) 0.0349(12) 0.9394(13)
H35 H -0.0383(25) 0.0830(13) 0.9384(17)
H36 H -0.0411(23) -0.0053(14) 0.9599(15)
H37 H 0.0788(22) 0.0375(15) 0.9905(11)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Ta1 C1 2.462 1_555 1_555
C1 H1 0.971 1_555 1_555
C2 Ta1 2.486 1_555 1_555
H2 C2 0.995 1_555 1_555
B1 Ta1 2.520 1_555 1_555
H3 B1 1.070 1_555 1_555
B2 Ta1 2.508 1_555 1_555
H4 B2 1.162 1_555 1_555
B3 Ta1 2.464 1_555 1_555
H5 B3 1.160 1_555 1_555
B4 C1 1.738 1_555 1_555
H6 B4 1.186 1_555 1_555
B5 C2 1.710 1_555 1_555
H7 B5 1.115 1_555 1_555
B6 B1 1.770 1_555 1_555
H8 B6 1.023 1_555 1_555
B7 B2 1.794 1_555 1_555
H9 B7 1.114 1_555 1_555
B8 C1 1.685 1_555 1_555
H10 B8 0.898 1_555 1_555
B9 B4 1.771 1_555 1_555
H11 B9 1.157 1_555 1_555
O1 Ta1 2.092 1_555 1_555
O2 Ta1 2.155 1_555 1_555
N1 C3 1.316 1_555 1_555
C3 O1 1.293 1_555 1_555
C4 N1 1.462 1_555 1_555
H12 C4 0.980 1_555 1_555
H13 C4 0.982 1_555 1_555
H14 C4 0.980 1_555 1_555
C5 N1 1.478 1_555 1_555
H15 C5 0.981 1_555 1_555
H16 C5 0.981 1_555 1_555
H17 C5 0.981 1_555 1_555
O3 Ta1 2.205 1_555 1_555
O4 Ta1 2.106 1_555 1_555
N2 C6 1.333 1_555 1_555
C6 O3 1.280 1_555 1_555
C7 N2 1.455 1_555 1_555
H18 C7 0.990 1_555 1_555
H19 C7 0.991 1_555 1_555
H20 C7 0.991 1_555 1_555
C8 N2 1.459 1_555 1_555
H21 C8 0.995 1_555 1_555
H22 C8 0.997 1_555 1_555
H23 C8 0.996 1_555 1_555
O5 Ta1 2.209 1_555 1_555
O6 Ta1 2.120 1_555 1_555
N3 C9 1.332 1_555 1_555
C9 O5 1.282 1_555 1_555
C10 N3 1.467 1_555 1_555
H24 C10 0.990 1_555 1_555
H25 C10 0.989 1_555 1_555
H26 C10 0.989 1_555 1_555
C11 N3 1.463 1_555 1_555
H27 C11 0.990 1_555 1_555
H28 C11 0.990 1_555 1_555
H29 C11 0.990 1_555 1_555
C12 C13 1.390 1_555 1_555
C13 H30 0.961 1_555 1_555
C14 C13 1.390 1_555 1_555
H31 C14 0.959 1_555 1_555
C15 C14 1.390 1_555 1_555
H32 C15 0.960 1_555 1_555
C16 C15 1.391 1_555 1_555
H33 C16 0.959 1_555 1_555
C17 C12 1.391 1_555 1_555
H34 C17 0.959 1_555 1_555
C18 C12 1.546 1_555 1_555
H35 C18 0.960 1_555 1_555
H36 C18 0.960 1_555 1_555
H37 C18 0.960 1_555 1_555
C1 C2 1.589 1_555 1_555
C1 B3 1.676 1_555 1_555
C2 B4 1.721 1_555 1_555
C2 B1 1.658 1_555 1_555
B1 B5 1.765 1_555 1_555
B1 B2 1.781 1_555 1_555
B2 B6 1.788 1_555 1_555
B2 B3 1.767 1_555 1_555
B3 B8 1.784 1_555 1_555
B3 B7 1.780 1_555 1_555
B4 B8 1.791 1_555 1_555
B4 B5 1.743 1_555 1_555
B5 B9 1.763 1_555 1_555
B5 B6 1.778 1_555 1_555
B6 B7 1.767 1_555 1_555
B6 B9 1.787 1_555 1_555
B7 B8 1.774 1_555 1_555
B7 B9 1.801 1_555 1_555
B8 B9 1.785 1_555 1_555
O2 C3 1.294 1_555 1_555
O4 C6 1.292 1_555 1_555
O6 C9 1.296 1_555 1_555
C16 C17 1.390 1_555 1_555
#END

data_CSD_CIF_LATFUH10
_audit_creation_date 1996-04-12
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD LATFUH10
_chemical_formula_sum 'C56 H40 Fe8 N2 O24 Te6'
_chemical_formula_moiety
;
2(C16 H20 N1 1+),C24 Fe8 O24 Te6 2-
;
_journal_coden_Cambridge 9
_journal_volume 34
_journal_year 1995
_journal_page_first 2251
_journal_name_full 'Inorg.Chem. '
loop_
_publ_author_name
"Minghuey Shieh"
"Pao-Fei Chen"
"Yi-Chou Tsai"
"Mei-Huey Shieh"
"Shie-Ming Peng"
"Gene-Hsiang Lee"
_chemical_name_systematic
;
bis(Dibenzyldimethylammonium) 
hexakis(μ₃-tellurido)-tetracosacarbonyl-octa-iron
;
_cell_volume   6778.045
_exptl_crystal_colour 'reddish black'
_exptl_crystal_density_diffrn 2.29
_exptl_special_details
;
Author reports cation as benzyltrimethylammonium but crystal structure is for 
dibenzyldimethylammonium
;
_diffrn_ambient_temperature ?
_diffrn_special_details
;
The study was carried out at room temperature,in the range 283-303K

;
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.05
_refine_ls_wR_factor_gt 0.05
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'C 2/c'
_symmetry_Int_Tables_number 15
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y,1/2-z
3 1/2+x,1/2+y,z
4 1/2-x,1/2+y,1/2-z
5 -x,-y,-z
6 x,-y,-1/2+z
7 -1/2-x,-1/2-y,-z
8 -1/2+x,-1/2-y,-1/2+z
_cell_length_a 20.694(7)
_cell_length_b 14.649(4)
_cell_length_c 22.813(7)
_cell_angle_alpha 90
_cell_angle_beta 101.45(3)
_cell_angle_gamma 90
_cell_formula_units_Z 4
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.80
H 0.23
Fe 1.31
N 0.68
O 0.68
Te 1.36
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Te1 Te 0.04007(5) 0.14137(7) 0.19510(5)
Te2 Te 0.19737(7) 0.18648(8) 0.04514(6)
Te3 Te 0.14027(7) 0.01622(8) 0.09978(5)
Fe1 Fe -0.05553(11) 0.24263(17) 0.21044(10)
Fe2 Fe 0.11193(13) 0.18867(16) 0.11663(11)
Fe3 Fe 0.25934(15) 0.04119(21) 0.08594(12)
Fe4 Fe 0.16429(14) 0.03281(19) -0.00593(12)
C1 C -0.0898(10) 0.3328(13) 0.2445(9)
C2 C -0.1259(9) 0.1827(14) 0.1770(8)
C3 C -0.0473(9) 0.3094(14) 0.1493(9)
C4 C 0.0416(10) 0.1718(14) 0.0602(8)
C5 C 0.103(1) 0.3094(12) 0.1109(9)
C6 C 0.178(1) 0.1946(13) 0.1819(9)
C7 C 0.3251(10) 0.0681(17) 0.0516(9)
C8 C 0.2980(13) 0.0646(21) 0.1635(11)
C9 C 0.2743(12) -0.0738(17) 0.0885(12)
C10 C 0.2157(11) 0.0530(14) -0.0581(9)
C11 C 0.0875(11) 0.0520(17) -0.0499(9)
C12 C 0.1622(12) -0.0878(15) -0.0150(9)
O1 O -0.1106(10) 0.3937(11) 0.2655(8)
O2 O -0.1724(7) 0.1435(13) 0.1546(7)
O3 O -0.0467(8) 0.3540(12) 0.1065(7)
O4 O -0.0054(8) 0.1630(12) 0.0234(6)
O5 O 0.0985(9) 0.3861(9) 0.1033(8)
O6 O 0.2195(7) 0.1984(13) 0.2234(7)
O7 O 0.3713(8) 0.0816(14) 0.0313(7)
O8 O 0.3243(13) 0.0743(21) 0.2118(8)
O9 O 0.2852(10) -0.1517(13) 0.0903(9)
O10 O 0.2472(8) 0.0651(12) -0.0936(6)
O11 O 0.0366(9) 0.0637(17) -0.0830(8)
O12 O 0.1608(10) -0.1655(10) -0.0220(8)
N1 N 0.6170(7) 0.1505(10) 0.1021(6)
C13 C 0.4773(7) 0.222(1) 0.1043(6)
C14 C 0.4344(7) 0.2377(10) 0.1426(6)
C15 C 0.4240(7) 0.1771(10) 0.1813(6)
C16 C 0.4607(7) 0.0944(10) 0.1905(6)
C17 C 0.5079(7) 0.0775(10) 0.1507(6)
C18 C 0.5274(7) 0.1312(10) 0.1147(6)
C19 C 0.5671(7) 0.1191(10) 0.0688(6)
C20 C 0.66737 0.13856 0.05213
C21 C 0.6626(7) 0.1019(10) 0.1495(6)
C22 C 0.6187(7) 0.2549(10) 0.1072(6)
C23 C 0.6187(7) 0.2967(10) 0.1659(6)
C24 C 0.5681(7) 0.3333(10) 0.1895(6)
C25 C 0.5769(7) 0.3824(10) 0.2400(6)
C26 C 0.6327(7) 0.4101(10) 0.2707(6)
C27 C 0.70473 0.41592 0.26001
C28 C 0.6821(7) 0.3158(10) 0.2012(6)
H1 H 0.47800 0.26500 0.07000
H2 H 0.41100 0.29800 0.14000
H3 H 0.38900 0.18900 0.20500
H4 H 0.45500 0.05000 0.22200
H5 H 0.52700 0.01500 0.15300
H6 H 0.55200 0.15600 0.03200
H7 H 0.57200 0.05400 0.05700
H8 H 0.64600 0.16800 0.01300
H9 H 0.71100 0.16900 0.06800
H10 H 0.67500 0.07200 0.04500
H11 H 0.64300 0.09900 0.18600
H12 H 0.67000 0.03800 0.13600
H13 H 0.70600 0.13500 0.15900
H14 H 0.57900 0.27900 0.07900
H15 H 0.66000 0.27600 0.09400
H16 H 0.52200 0.32300 0.16800
H17 H 0.53600 0.39900 0.25500
H18 H 0.62900 0.43300 0.31100
H19 H 0.74500 0.45400 0.27600
H20 H 0.71900 0.27500 0.19600
Fe1A Fe 0.05553(11) 0.24263(17) 0.28956(10)
Te1A Te -0.04007(5) 0.14137(7) 0.30490(5)
C1A C 0.0898(10) 0.3328(13) 0.2555(9)
C2A C 0.1259(9) 0.1827(14) 0.3230(8)
C3A C 0.0473(9) 0.3094(14) 0.3507(9)
Fe2A Fe -0.11193(13) 0.18867(16) 0.38337(11)
O1A O 0.1106(10) 0.3937(11) 0.2345(8)
O2A O 0.1724(7) 0.1435(13) 0.3454(7)
O3A O 0.0467(8) 0.3540(12) 0.3935(7)
Te2A Te -0.19737(7) 0.18648(8) 0.45486(6)
Te3A Te -0.14027(7) 0.01622(8) 0.40022(5)
C4A C -0.0416(10) 0.1718(14) 0.4398(8)
C5A C -0.103(1) 0.3094(12) 0.3891(9)
C6A C -0.178(1) 0.1946(13) 0.3181(9)
Fe3A Fe -0.25934(15) 0.04119(21) 0.41406(12)
Fe4A Fe -0.16429(14) 0.03281(19) 0.50593(12)
O4A O 0.0054(8) 0.1630(12) 0.4766(6)
O5A O -0.0985(9) 0.3861(9) 0.3967(8)
O6A O -0.2195(7) 0.1984(13) 0.2766(7)
C7A C -0.3251(10) 0.0681(17) 0.4484(9)
C8A C -0.2980(13) 0.0646(21) 0.3365(11)
C9A C -0.2743(12) -0.0738(17) 0.4115(12)
C10A C -0.2157(11) 0.0530(14) 0.5581(9)
C11A C -0.0875(11) 0.0520(17) 0.5499(9)
C12A C -0.1622(12) -0.0878(15) 0.5150(9)
O7A O -0.3713(8) 0.0816(14) 0.4687(7)
O8A O -0.3243(13) 0.0743(21) 0.2882(8)
O9A O -0.2852(10) -0.1517(13) 0.4097(9)
O10A O -0.2472(8) 0.0651(12) 0.5936(6)
O11A O -0.0366(9) 0.0637(17) 0.5830(8)
O12A O -0.1608(10) -0.1655(10) 0.5220(8)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Te1 Fe1 2.552 1_555 1_555
Te2 Fe2 2.633 1_555 1_555
Te3 Fe2 2.639 1_555 1_555
Fe1 C1 1.752 1_555 1_555
Fe2 Te1 2.637 1_555 1_555
Fe3 Te2 2.563 1_555 1_555
Fe4 Te2 2.565 1_555 1_555
C1 O1 1.137 1_555 1_555
C2 Fe1 1.741 1_555 1_555
C3 Fe1 1.739 1_555 1_555
C4 Fe2 1.759 1_555 1_555
C5 Fe2 1.780 1_555 1_555
C6 Fe2 1.813 1_555 1_555
C7 Fe3 1.745 1_555 1_555
C8 Fe3 1.824 1_555 1_555
C9 Fe3 1.712 1_555 1_555
C10 Fe4 1.772 1_555 1_555
C11 Fe4 1.726 1_555 1_555
C12 Fe4 1.778 1_555 1_555
O2 C2 1.150 1_555 1_555
O3 C3 1.177 1_555 1_555
O4 C4 1.159 1_555 1_555
O5 C5 1.138 1_555 1_555
O6 C6 1.146 1_555 1_555
O7 C7 1.159 1_555 1_555
O8 C8 1.137 1_555 1_555
O9 C9 1.162 1_555 1_555
O10 C10 1.150 1_555 1_555
O11 C11 1.180 1_555 1_555
O12 C12 1.149 1_555 1_555
N1 C19 1.242 1_555 1_555
C13 C14 1.383 1_555 1_555
C14 C15 1.300 1_555 1_555
C15 C16 1.423 1_555 1_555
C16 C17 1.480 1_555 1_555
C17 C18 1.260 1_555 1_555
C18 C13 1.674 1_555 1_555
C19 C18 1.464 1_555 1_555
C20 N1 1.700 1_555 1_555
C21 N1 1.470 1_555 1_555
C22 N1 1.534 1_555 1_555
C23 C22 1.472 1_555 1_555
C24 C23 1.378 1_555 1_555
C25 C24 1.340 1_555 1_555
C26 C25 1.291 1_555 1_555
C27 C26 1.560 1_555 1_555
C28 C23 1.424 1_555 1_555
H1 C13 1.007 1_555 1_555
H2 C14 1.003 1_555 1_555
H3 C15 1.001 1_555 1_555
H4 C16 0.993 1_555 1_555
H5 C17 0.994 1_555 1_555
H6 C19 0.995 1_555 1_555
H7 C19 1.002 1_555 1_555
H8 C20 1.011 1_555 1_555
H9 C20 1.008 1_555 1_555
H10 C20 1.006 1_555 1_555
H11 C21 0.997 1_555 1_555
H12 C21 1.007 1_555 1_555
H13 C21 1.006 1_555 1_555
H14 C22 1.002 1_555 1_555
H15 C22 1.009 1_555 1_555
H16 C24 0.994 1_555 1_555
H17 C25 1.004 1_555 1_555
H18 C26 0.996 1_555 1_555
H19 C27 1.009 1_555 1_555
H20 C28 0.995 1_555 1_555
Fe1A Te1 2.583 1_555 1_555
Te1A Fe1 2.583 1_555 1_555
C1A Fe1A 1.752 1_555 1_555
C2A Fe1A 1.741 1_555 1_555
C3A Fe1A 1.739 1_555 1_555
Fe2A Te1A 2.637 1_555 1_555
O1A C1A 1.137 1_555 1_555
O2A C2A 1.150 1_555 1_555
O3A C3A 1.177 1_555 1_555
Te2A Fe2A 2.633 1_555 1_555
Te3A Fe2A 2.639 1_555 1_555
C4A Fe2A 1.759 1_555 1_555
C5A Fe2A 1.780 1_555 1_555
C6A Fe2A 1.813 1_555 1_555
Fe3A Te2A 2.563 1_555 1_555
Fe4A Te2A 2.565 1_555 1_555
O4A C4A 1.159 1_555 1_555
O5A C5A 1.138 1_555 1_555
O6A C6A 1.146 1_555 1_555
C7A Fe3A 1.745 1_555 1_555
C8A Fe3A 1.824 1_555 1_555
C9A Fe3A 1.712 1_555 1_555
C10A Fe4A 1.772 1_555 1_555
C11A Fe4A 1.726 1_555 1_555
C12A Fe4A 1.778 1_555 1_555
O7A C7A 1.159 1_555 1_555
O8A C8A 1.137 1_555 1_555
O9A C9A 1.162 1_555 1_555
O10A C10A 1.150 1_555 1_555
O11A C11A 1.180 1_555 1_555
O12A C12A 1.149 1_555 1_555
Te3 Fe3 2.572 1_555 1_555
Te3 Fe4 2.569 1_555 1_555
Fe1 Fe1A 2.625 1_555 1_555
Fe3 Fe4 2.577 1_555 1_555
C27 C28 1.980 1_555 1_555
Fe1A Te1A 2.552 1_555 1_555
Te3A Fe3A 2.572 1_555 1_555
Te3A Fe4A 2.569 1_555 1_555
Fe3A Fe4A 2.577 1_555 1_555
#END

data_CSD_CIF_LAXVIR
_audit_creation_date 2012-11-07
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD LAXVIR
_database_code_depnum_ccdc_archive 'CCDC 872245'
_chemical_formula_sum 'C37 H46 Br2 N6 Ni1 O9'
_chemical_formula_moiety
;
C36 H34 Br2 N6 Ni1 O4,C1 H4 O1,4(H2 O1)
;
_journal_coden_Cambridge 580
_journal_volume 44
_journal_year 2012
_journal_page_first 72
_journal_name_full 'Polyhedron '
loop_
_publ_author_name
"P.A.Fatullayeva"
"A.A.Medjidov"
"A.M.Maharramov"
"A.V.Gurbanov"
"R.K.Askerov"
"K.Q.Rahimov"
"M.N.Kopylovich"
"K.T.Mahmudov"
"A.J.L.Pombeiro"
_chemical_name_systematic
;
bis(4-Bromo-2-(((1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)amino
)methyl)phenolato-N,O,O')-nickel(ii) methanol solvate tetrahydrate
;
_cell_volume   4104.444
_exptl_crystal_colour 'green'
_exptl_crystal_density_diffrn 1.517
_exptl_crystal_description 'prism'
_diffrn_ambient_temperature 296
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.0418
_refine_ls_wR_factor_gt 0.0418
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'C 2/c'
_symmetry_Int_Tables_number 15
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y,1/2-z
3 1/2+x,1/2+y,z
4 1/2-x,1/2+y,1/2-z
5 -x,-y,-z
6 x,-y,-1/2+z
7 -1/2-x,-1/2-y,-z
8 -1/2+x,-1/2-y,-1/2+z
_cell_length_a 29.2416(10)
_cell_length_b 10.6365(4)
_cell_length_c 13.6850(5)
_cell_angle_alpha 90
_cell_angle_beta 105.357(1)
_cell_angle_gamma 90
_cell_formula_units_Z 4
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
Br 1.21
N 0.68
Ni 1.24
O 0.68
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Br1 Br 0.502993(12) 0.13871(6) 0.40630(4)
Ni1 Ni 0.75000 0.25000 0.50000
O1 O 0.71318(6) 0.16910(15) 0.59258(11)
O2 O 0.69711(5) 0.39374(14) 0.45696(10)
N1 N 0.70841(6) 0.15383(15) 0.37170(12)
H1 H 0.72750 0.12430 0.33510
N2 N 0.63602(7) 0.42582(17) 0.30910(13)
N3 N 0.61527(7) 0.35233(18) 0.22379(13)
C1 C 0.67262(7) 0.36055(18) 0.37027(14)
C2 C 0.67668(7) 0.24822(18) 0.31875(14)
C3 C 0.64241(7) 0.2476(2) 0.22901(15)
C4 C 0.60980(7) 0.52707(19) 0.33632(15)
C5 C 0.62992(10) 0.6432(2) 0.3520(2)
H2 H 0.66070 0.65500 0.34650
C6 C 0.60516(15) 0.7429(2) 0.3758(3)
H3 H 0.61940 0.82150 0.38880
C7 C 0.55910(13) 0.7262(3) 0.3805(2)
H4 H 0.54170 0.79430 0.39350
C8 C 0.53922(10) 0.6104(4) 0.3661(2)
H5 H 0.50830 0.59940 0.37040
C9 C 0.56449(9) 0.5076(3) 0.3450(2)
H6 H 0.55110 0.42770 0.33690
C10 C 0.59120(11) 0.4171(3) 0.13091(19)
H7 H 0.57200 0.35830 0.08440
H8 H 0.61430 0.45370 0.10090
H9 H 0.57140 0.48220 0.14600
C11 C 0.6334(1) 0.1542(3) 0.1451(2)
H10 H 0.60060 0.13000 0.12750
H11 H 0.65290 0.08150 0.16640
H12 H 0.64090 0.19100 0.08710
C12 C 0.68216(8) 0.04746(19) 0.40356(17)
H13 H 0.70450 -0.00970 0.44660
H14 H 0.66470 0.00120 0.34420
C13 C 0.66703(8) 0.1564(2) 0.55409(16)
C14 C 0.63414(9) 0.2016(3) 0.6046(2)
H15 H 0.64530 0.23750 0.66840
C15 C 0.58635(11) 0.1942(3) 0.5627(3)
H16 H 0.56550 0.22560 0.59750
C16 C 0.56924(9) 0.1403(3) 0.4692(2)
C17 C 0.59966(8) 0.0911(2) 0.4178(2)
H17 H 0.58760 0.05410 0.35470
C18 C 0.64840(7) 0.09641(19) 0.45988(16)
O3 O 0.69714(11) 0.5743(3) 0.6034(2)
H18 H 0.69790 0.51060 0.55730
H19 H 0.71480 0.54890 0.66730
O4 O 0.74835(9) 0.4718(3) 0.78456(19)
H20 H 0.76560 0.52890 0.83160
H21 H 0.74320 0.40010 0.81900
O5 O 0.73581(15) 0.2341(3) 0.8138(3)
H22 H 0.70420 0.23780 0.78930
C19 C 0.74973(17) 0.2623(6) 0.9253(3)
H23 H 0.78040 0.30140 0.94350
H24 H 0.75080 0.18550 0.96270
H25 H 0.72690 0.31800 0.94100
Br1F Br 0.997007(12) 0.36129(6) 0.59370(4)
O1F O 0.78682(6) 0.33090(15) 0.40742(11)
O2F O 0.80289(5) 0.10626(14) 0.54304(10)
N1F N 0.79159(6) 0.34617(15) 0.62830(12)
H1F H 0.77250 0.37570 0.66490
N2F N 0.86398(7) 0.07418(17) 0.69090(13)
N3F N 0.88473(7) 0.14767(18) 0.77621(13)
C1F C 0.82738(7) 0.13945(18) 0.62973(14)
C2F C 0.82332(7) 0.25178(18) 0.68125(14)
C3F C 0.85759(7) 0.2524(2) 0.77099(15)
C4F C 0.89020(7) -0.02707(19) 0.66368(15)
C5F C 0.87008(10) -0.1432(2) 0.6480(2)
H2F H 0.83930 -0.15500 0.65350
C6F C 0.89484(15) -0.2429(2) 0.6242(3)
H3F H 0.88060 -0.32150 0.61120
C7F C 0.94090(13) -0.2262(3) 0.6195(2)
H4F H 0.95830 -0.29430 0.60650
C8F C 0.96078(10) -0.1104(4) 0.6339(2)
H5F H 0.99170 -0.09940 0.62960
C9F C 0.93551(9) -0.0076(3) 0.6550(2)
H6F H 0.94890 0.07230 0.66310
C10F C 0.90880(11) 0.0829(3) 0.86909(19)
H7F H 0.92800 0.14170 0.91560
H8F H 0.88570 0.04630 0.89910
H9F H 0.92860 0.01780 0.85400
C11F C 0.8666(1) 0.3458(3) 0.8549(2)
H10F H 0.89940 0.37000 0.87250
H11F H 0.84710 0.41850 0.83360
H12F H 0.85910 0.30900 0.91290
C12F C 0.81784(8) 0.45254(19) 0.59644(17)
H13F H 0.79550 0.50970 0.55340
H14F H 0.83530 0.49880 0.65580
C13F C 0.83297(8) 0.3436(2) 0.44591(16)
C14F C 0.86586(9) 0.2984(3) 0.3954(2)
H15F H 0.85470 0.26250 0.33160
C15F C 0.91365(11) 0.3058(3) 0.4373(3)
H16F H 0.93450 0.27440 0.40250
C16F C 0.93076(9) 0.3597(3) 0.5308(2)
C17F C 0.90034(8) 0.4089(2) 0.5822(2)
H17F H 0.91240 0.44590 0.64530
C18F C 0.85160(7) 0.40359(19) 0.54012(16)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Br1 C16 1.900 1_555 1_555
Ni1 O1 2.056 1_555 1_555
O1 C13 1.319 1_555 1_555
O2 Ni1 2.143 1_555 1_555
N1 Ni1 2.116 1_555 1_555
H1 N1 0.900 1_555 1_555
N2 N3 1.402 1_555 1_555
N3 C3 1.359 1_555 1_555
C1 O2 1.263 1_555 1_555
C2 N1 1.428 1_555 1_555
C3 C2 1.364 1_555 1_555
C4 N2 1.427 1_555 1_555
C5 C4 1.361 1_555 1_555
H2 C5 0.931 1_555 1_555
C6 C5 1.371 1_555 1_555
H3 C6 0.930 1_555 1_555
C7 C6 1.377 1_555 1_555
H4 C7 0.929 1_555 1_555
C8 C7 1.354 1_555 1_555
H5 C8 0.929 1_555 1_555
C9 C4 1.377 1_555 1_555
H6 C9 0.930 1_555 1_555
C10 N3 1.453 1_555 1_555
H7 C10 0.960 1_555 1_555
H8 C10 0.961 1_555 1_555
H9 C10 0.960 1_555 1_555
C11 C3 1.488 1_555 1_555
H10 C11 0.960 1_555 1_555
H11 C11 0.959 1_555 1_555
H12 C11 0.961 1_555 1_555
C12 N1 1.496 1_555 1_555
H13 C12 0.969 1_555 1_555
H14 C12 0.971 1_555 1_555
C13 C14 1.409 1_555 1_555
C14 H15 0.929 1_555 1_555
C15 C14 1.365 1_555 1_555
H16 C15 0.929 1_555 1_555
C16 C15 1.370 1_555 1_555
C17 C16 1.375 1_555 1_555
H17 C17 0.929 1_555 1_555
C18 C12 1.498 1_555 1_555
O3 H18 0.930 1_555 1_555
H19 O3 0.930 1_555 1_555
O4 H20 0.930 1_555 1_555
H21 O4 0.930 1_555 1_555
O5 H22 0.897 1_555 1_555
C19 O5 1.502 1_555 1_555
H23 C19 0.960 1_555 1_555
H24 C19 0.960 1_555 1_555
H25 C19 0.959 1_555 1_555
Br1F C16F 1.900 1_555 1_555
O1F Ni1 2.056 1_555 1_555
O2F Ni1 2.143 1_555 1_555
N1F Ni1 2.116 1_555 1_555
H1F N1F 0.900 1_555 1_555
N2F N3F 1.402 1_555 1_555
N3F C3F 1.359 1_555 1_555
C1F O2F 1.263 1_555 1_555
C2F N1F 1.428 1_555 1_555
C3F C2F 1.364 1_555 1_555
C4F N2F 1.427 1_555 1_555
C5F C4F 1.361 1_555 1_555
H2F C5F 0.931 1_555 1_555
C6F C5F 1.371 1_555 1_555
H3F C6F 0.930 1_555 1_555
C7F C6F 1.377 1_555 1_555
H4F C7F 0.929 1_555 1_555
C8F C7F 1.354 1_555 1_555
H5F C8F 0.929 1_555 1_555
C9F C4F 1.377 1_555 1_555
H6F C9F 0.930 1_555 1_555
C10F N3F 1.453 1_555 1_555
H7F C10F 0.960 1_555 1_555
H8F C10F 0.961 1_555 1_555
H9F C10F 0.960 1_555 1_555
C11F C3F 1.488 1_555 1_555
H10F C11F 0.960 1_555 1_555
H11F C11F 0.959 1_555 1_555
H12F C11F 0.961 1_555 1_555
C12F N1F 1.496 1_555 1_555
H13F C12F 0.969 1_555 1_555
H14F C12F 0.971 1_555 1_555
C13F O1F 1.319 1_555 1_555
C14F C13F 1.409 1_555 1_555
H15F C14F 0.929 1_555 1_555
C15F C14F 1.365 1_555 1_555
H16F C15F 0.929 1_555 1_555
C16F C15F 1.370 1_555 1_555
C17F C16F 1.375 1_555 1_555
H17F C17F 0.929 1_555 1_555
C18F C12F 1.498 1_555 1_555
N2 C1 1.361 1_555 1_555
C1 C2 1.408 1_555 1_555
C8 C9 1.392 1_555 1_555
C13 C18 1.412 1_555 1_555
C17 C18 1.390 1_555 1_555
N2F C1F 1.361 1_555 1_555
C1F C2F 1.408 1_555 1_555
C8F C9F 1.392 1_555 1_555
C13F C18F 1.412 1_555 1_555
C17F C18F 1.390 1_555 1_555
#END

data_CSD_CIF_LERCUI
_audit_creation_date 2013-04-03
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD LERCUI
_database_code_depnum_ccdc_archive 'CCDC 925751'
_chemical_formula_sum 'C31 H26 N11 O7.5 S3 Zn1'
_chemical_formula_moiety
;
C30 H21 N9 S3 Zn1 2+,0.5(C2 H6 O1),2(N1 O3 1-),H2 O1
;
_journal_coeditor_code "IUCr gz3218"
_journal_coden_Cambridge 591
_journal_volume 69
_journal_year 2013
_journal_page_first 119
_journal_name_full 'Acta Crystallogr.,Sect.C:Cryst.Struct.Commun. '
loop_
_publ_author_name
"F.L.Oliveira"
"P.C.Huber"
"W.P.Almeida"
"J.R.Sabino"
"R.Aparicio"
_chemical_name_systematic
;
tris(2-(1,3-Thiazol-2-yl-\kN)-1H-benzimidazole-\kN³)-zinc(ii) dinitrate 
ethanol solvate monohydrate
;
_cell_volume   1733.760
_exptl_crystal_colour 'white'
_exptl_crystal_density_diffrn 1.598
_exptl_crystal_description 'rectangular'
_diffrn_ambient_temperature 100
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.0381
_refine_ls_wR_factor_gt 0.0381
_symmetry_cell_setting triclinic
_symmetry_space_group_name_H-M 'P -1'
_symmetry_Int_Tables_number 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,-z
_cell_length_a 10.4687(2)
_cell_length_b 12.8659(3)
_cell_length_c 13.8539(3)
_cell_angle_alpha 83.280(1)
_cell_angle_beta 84.374(1)
_cell_angle_gamma 69.611(1)
_cell_formula_units_Z 2
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
N 0.68
O 0.68
S 1.02
Zn 1.22
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Zn1 Zn 0.650065(17) 0.713345(14) 0.720641(12)
N1 N 0.81812(13) 0.76592(10) 0.68447(9)
C1 C 0.89939(15) 0.78120(12) 0.60221(11)
C2 C 0.90836(16) 0.74916(13) 0.50824(11)
H1 H 0.85640 0.70680 0.49190
C3 C 0.99607(17) 0.78157(15) 0.43968(12)
H2 H 1.00310 0.76190 0.37490
C4 C 1.07479(17) 0.84270(15) 0.46361(13)
H3 H 1.13270 0.86430 0.41440
C5 C 1.06994(17) 0.87225(14) 0.55738(13)
H4 H 1.12470 0.91210 0.57410
C6 C 0.98065(15) 0.84052(12) 0.62581(11)
N2 N 0.94791(13) 0.85871(11) 0.72299(10)
H5 H 0.98410 0.89270 0.75820
C7 C 0.84996(15) 0.81459(12) 0.75353(11)
C8 C 0.77614(15) 0.82169(12) 0.84799(11)
C9 C 0.79240(17) 0.86646(14) 0.92835(12)
H6 H 0.86320 0.89490 0.93510
S1 S 0.66589(5) 0.86360(4) 1.01507(3)
C10 C 0.60027(18) 0.80074(14) 0.94021(11)
H7 H 0.52200 0.78010 0.95860
N3 N 0.66717(14) 0.78356(11) 0.85555(9)
N4 N 0.74793(14) 0.54521(11) 0.76719(9)
C11 C 0.87917(17) 0.46771(13) 0.76393(11)
C12 C 1.00093(18) 0.47619(14) 0.71928(13)
H8 H 1.00410 0.54260 0.68290
C13 C 1.1172(2) 0.38260(16) 0.73076(14)
H9 H 1.20210 0.38500 0.70130
C14 C 1.1123(2) 0.28435(16) 0.78496(13)
H10 H 1.19460 0.22270 0.79200
C15 C 0.9925(2) 0.27442(15) 0.82805(13)
H11 H 0.98970 0.20770 0.86410
C16 C 0.87617(19) 0.36730(13) 0.81584(11)
N5 N 0.74185(17) 0.38673(12) 0.84948(10)
H12 H 0.70930 0.33890 0.88450
C17 C 0.67022(17) 0.49249(13) 0.81864(11)
C18 C 0.52457(18) 0.55076(14) 0.83689(11)
C19 C 0.4259(2) 0.51376(17) 0.88434(13)
H13 H 0.44040 0.44020 0.91320
S2 S 0.27120(5) 0.62096(5) 0.88396(4)
C20 C 0.34792(18) 0.70680(16) 0.82068(13)
H14 H 0.29910 0.78260 0.80140
N6 N 0.47922(14) 0.66098(12) 0.80034(10)
N7 N 0.60160(13) 0.69057(10) 0.58138(9)
C21 C 0.63264(15) 0.60702(12) 0.51902(11)
C22 C 0.73247(16) 0.50108(13) 0.52188(12)
H15 H 0.79440 0.47510 0.57220
C23 C 0.73710(18) 0.43571(14) 0.44816(12)
H16 H 0.80470 0.36370 0.44770
C24 C 0.64501(18) 0.47263(15) 0.37415(13)
H17 H 0.65040 0.42430 0.32590
C25 C 0.54652(18) 0.57753(15) 0.36955(12)
H18 H 0.48420 0.60290 0.31940
C26 C 0.54406(15) 0.64367(13) 0.44270(11)
N8 N 0.46086(13) 0.75061(11) 0.46039(9)
H19 H 0.39470 0.79490 0.42470
C27 C 0.50020(14) 0.77422(12) 0.54255(10)
C28 C 0.44303(15) 0.87821(12) 0.58813(11)
C29 C 0.35207(16) 0.97777(13) 0.55508(12)
H20 H 0.31010 0.99260 0.49480
S3 S 0.32525(4) 1.07175(3) 0.63897(3)
C30 C 0.43819(16) 0.97309(13) 0.71227(12)
H21 H 0.46020 0.98760 0.77310
N9 N 0.49146(13) 0.87626(10) 0.67743(9)
N10 N 0.88074(17) 0.03855(14) 1.12562(12)
O1 O 0.80012(17) -0.00524(15) 1.10405(12)
O2 O 0.89890(15) 0.11878(14) 1.07391(12)
O3 O 0.9450(3) 0.00303(17) 1.20036(16)
N11 N 0.65538(16) 0.12010(12) 0.74430(11)
O4 O 0.61448(19) 0.08894(14) 0.82637(10)
O5 O 0.67613(18) 0.21120(12) 0.73090(11)
O6 O 0.67185(14) 0.06376(11) 0.67274(9)
O7 O 0.67494(15) 0.21794(11) 0.95268(9)
H22 H 0.7472(19) 0.1708(19) 0.9904(17)
H23 H 0.669(3) 0.1715(19) 0.9065(15)
O8 O 0.8216(3) 0.5703(3) 1.0508(2)
H24 H 0.76740 0.63560 1.03980
C31 C 0.9434(6) 0.55493(19) 0.9897(5)
H25 H 0.97810 0.61580 0.99710
H26 H 0.92030 0.56160 0.92110
C32 C 1.0564(6) 0.44507(19) 1.0098(5)
H27 H 1.13280 0.43920 0.96130
H28 H 1.02220 0.38390 1.00610
H29 H 1.08760 0.44090 1.07500
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Zn1 N1 2.093 1_555 1_555
N1 C1 1.391 1_555 1_555
C1 C2 1.396 1_555 1_555
C2 H1 0.951 1_555 1_555
C3 C2 1.386 1_555 1_555
H2 C3 0.950 1_555 1_555
C4 C3 1.405 1_555 1_555
H3 C4 0.950 1_555 1_555
C5 C4 1.387 1_555 1_555
H4 C5 0.951 1_555 1_555
C6 C1 1.407 1_555 1_555
N2 C6 1.383 1_555 1_555
H5 N2 0.880 1_555 1_555
C7 N1 1.329 1_555 1_555
C8 C7 1.449 1_555 1_555
C9 C8 1.362 1_555 1_555
H6 C9 0.950 1_555 1_555
S1 C9 1.706 1_555 1_555
C10 S1 1.710 1_555 1_555
H7 C10 0.950 1_555 1_555
N3 Zn1 2.217 1_555 1_555
N4 Zn1 2.099 1_555 1_555
C11 N4 1.388 1_555 1_555
C12 C11 1.395 1_555 1_555
H8 C12 0.949 1_555 1_555
C13 C12 1.389 1_555 1_555
H9 C13 0.950 1_555 1_555
C14 C13 1.407 1_555 1_555
H10 C14 0.950 1_555 1_555
C15 C14 1.376 1_555 1_555
H11 C15 0.949 1_555 1_555
C16 C11 1.412 1_555 1_555
N5 C16 1.382 1_555 1_555
H12 N5 0.880 1_555 1_555
C17 N4 1.337 1_555 1_555
C18 C17 1.457 1_555 1_555
C19 C18 1.365 1_555 1_555
H13 C19 0.950 1_555 1_555
S2 C19 1.723 1_555 1_555
C20 S2 1.699 1_555 1_555
H14 C20 0.950 1_555 1_555
N6 Zn1 2.269 1_555 1_555
N7 Zn1 2.120 1_555 1_555
C21 N7 1.388 1_555 1_555
C22 C21 1.398 1_555 1_555
H15 C22 0.949 1_555 1_555
C23 C22 1.384 1_555 1_555
H16 C23 0.950 1_555 1_555
C24 C23 1.403 1_555 1_555
H17 C24 0.950 1_555 1_555
C25 C24 1.383 1_555 1_555
H18 C25 0.950 1_555 1_555
C26 C21 1.404 1_555 1_555
N8 C26 1.383 1_555 1_555
H19 N8 0.880 1_555 1_555
C27 N7 1.325 1_555 1_555
C28 C27 1.454 1_555 1_555
C29 C28 1.362 1_555 1_555
H20 C29 0.950 1_555 1_555
S3 C29 1.709 1_555 1_555
C30 S3 1.711 1_555 1_555
H21 C30 0.950 1_555 1_555
N9 Zn1 2.233 1_555 1_555
N10 O1 1.241 1_555 1_555
O2 N10 1.246 1_555 1_555
O3 N10 1.243 1_555 1_555
N11 O4 1.247 1_555 1_555
O5 N11 1.255 1_555 1_555
O6 N11 1.259 1_555 1_555
O7 H22 0.947 1_555 1_555
H23 O7 0.945 1_555 1_555
O8 H24 0.840 1_555 1_555
C31 O8 1.426 1_555 1_555
H25 C31 0.990 1_555 1_555
H26 C31 0.990 1_555 1_555
C32 C31 1.511 1_555 1_555
H27 C32 0.980 1_555 1_555
H28 C32 0.980 1_555 1_555
H29 C32 0.980 1_555 1_555
C5 C6 1.393 1_555 1_555
N2 C7 1.348 1_555 1_555
C8 N3 1.381 1_555 1_555
C10 N3 1.306 1_555 1_555
C15 C16 1.385 1_555 1_555
N5 C17 1.346 1_555 1_555
C18 N6 1.379 1_555 1_555
C20 N6 1.309 1_555 1_555
C25 C26 1.390 1_555 1_555
N8 C27 1.348 1_555 1_555
C28 N9 1.377 1_555 1_555
C30 N9 1.304 1_555 1_555
#END

data_CSD_CIF_LEVHAV
_audit_creation_date 1995-01-18
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD LEVHAV
_database_code_depnum_ccdc_archive 'CCDC 1206067'
_database_code_depnum_ccdc_fiz 'CSD 57731'
_chemical_formula_sum 'C26 H62 Li2 N6 Pt1'
_chemical_formula_moiety
;
C26 H62 Li2 N6 Pt1
;
_journal_coden_Cambridge 36
_journal_volume 471
_journal_year 1994
_journal_page_first 23
_journal_name_full 'J.Organomet.Chem. '
loop_
_publ_author_name
"H.-O.Frohlich"
"R.Wyrwa"
"H.Gorls"
"U.Pieper"
_chemical_name_systematic
;
bis(μ₃-Butane-1,4-diyl)-bis((pentamethyldiethylenetriamine)-lithium)-platin
um(ii)
;
_cell_volume   1639.312
_exptl_crystal_colour 'colorless'
_exptl_crystal_density_diffrn 1.353
_diffrn_ambient_temperature ?
_diffrn_special_details
;
The study was carried out at room temperature,in the range 283-303K

;
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.027
_refine_ls_wR_factor_gt 0.027
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'C 2'
_symmetry_Int_Tables_number 5
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2+x,1/2+y,z
3 -x,y,-z
4 1/2-x,1/2+y,-z
_cell_length_a 18.235(5)
_cell_length_b 9.031(1)
_cell_length_c 9.959(4)
_cell_angle_alpha 90
_cell_angle_beta 91.72(1)
_cell_angle_gamma 90
_cell_formula_units_Z 2
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.88
H 0.20
Li 1.47
N 0.68
Pt 1.50
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Pt1 Pt 0.00000 0.00000 0.00000
Li1 Li 0.0808(4) 0.140(1) 0.1823(7)
C1 C 0.0141(3) -0.1187(6) 0.1827(4)
C2 C -0.0578(3) -0.1999(7) 0.2083(5)
C3 C -0.1215(3) -0.0950(7) 0.1786(5)
C4 C -0.1128(2) -0.0292(6) 0.0378(4)
N1 N 0.1779(3) 0.0609(8) 0.3144(6)
N2 N 0.1532(3) 0.3582(6) 0.1832(5)
N3 N 0.0067(2) 0.3022(5) 0.2782(5)
C5 C 0.2030(7) -0.0849(12) 0.2829(13)
C6 C 0.1572(5) 0.0666(11) 0.4531(6)
C7 C 0.2359(3) 0.1718(11) 0.2855(7)
C8 C 0.2093(4) 0.3305(9) 0.2860(7)
C9 C 0.1877(4) 0.3955(10) 0.0571(7)
C10 C 0.1039(4) 0.4855(19) 0.2230(8)
C11 C 0.0488(4) 0.4333(8) 0.3216(7)
C12 C -0.0354(5) 0.2468(10) 0.3904(8)
C13 C -0.0450(4) 0.3392(8) 0.1695(8)
H1 H 0.0540(3) -0.1892(6) 0.1761(4)
H2 H 0.0257(3) -0.0511(6) 0.2559(4)
H3 H -0.0620(3) -0.2864(7) 0.1508(5)
H4 H -0.0586(3) -0.2324(7) 0.3010(5)
H5 H -0.1216(3) -0.0163(7) 0.2450(5)
H6 H -0.1676(3) -0.1481(7) 0.1826(5)
H7 H -0.1379(2) 0.0654(6) 0.0315(4)
H8 H -0.1347(2) -0.0951(6) -0.0290(4)
H9 H 0.232(4) -0.0811(19) 0.2041(54)
H10 H 0.1616(7) -0.1487(26) 0.2667(87)
H11 H 0.2324(41) -0.1227(41) 0.3569(38)
H12 H 0.1444(44) 0.1664(19) 0.4760(24)
H13 H 0.1976(17) 0.0343(91) 0.5097(9)
H14 H 0.1158(30) 0.0030(71) 0.4657(20)
H15 H 0.2557(3) 0.1501(11) 0.1983(7)
H16 H 0.2755(3) 0.1614(11) 0.3521(7)
H17 H 0.1899(4) 0.3531(9) 0.3732(7)
H18 H 0.2505(4) 0.3961(9) 0.2720(7)
H19 H 0.1512(8) 0.3975(79) -0.0143(15)
H20 H 0.2242(28) 0.3225(42) 0.0377(37)
H21 H 0.2105(34) 0.4911(34) 0.0651(25)
H22 H 0.1335(4) 0.5641(19) 0.2631(8)
H23 H 0.0786(4) 0.5249(19) 0.1437(8)
H24 H 0.0742(4) 0.4110(8) 0.4061(7)
H25 H 0.0147(4) 0.5135(8) 0.3379(7)
H26 H -0.0023(5) 0.2087(77) 0.4588(34)
H27 H -0.0677(30) 0.1693(58) 0.3593(18)
H28 H -0.0637(32) 0.3261(22) 0.4267(49)
H29 H -0.0190(6) 0.3808(75) 0.0961(30)
H30 H -0.0799(25) 0.4099(62) 0.2007(22)
H31 H -0.0703(29) 0.2513(16) 0.1399(50)
Li1B Li -0.0808(4) 0.140(1) -0.1823(7)
C1B C -0.0141(3) -0.1187(6) -0.1827(4)
C4B C 0.1128(2) -0.0292(6) -0.0378(4)
N1B N -0.1779(3) 0.0609(8) -0.3144(6)
N2B N -0.1532(3) 0.3582(6) -0.1832(5)
N3B N -0.0067(2) 0.3022(5) -0.2782(5)
C2B C 0.0578(3) -0.1999(7) -0.2083(5)
H1B H -0.0540(3) -0.1892(6) -0.1761(4)
H2B H -0.0257(3) -0.0511(6) -0.2559(4)
C3B C 0.1215(3) -0.0950(7) -0.1786(5)
H7B H 0.1379(2) 0.0654(6) -0.0315(4)
H8B H 0.1347(2) -0.0951(6) 0.0290(4)
C5B C -0.2030(7) -0.0849(12) -0.2829(13)
C6B C -0.1572(5) 0.0666(11) -0.4531(6)
C7B C -0.2359(3) 0.1718(11) -0.2855(7)
C8B C -0.2093(4) 0.3305(9) -0.2860(7)
C9B C -0.1877(4) 0.3955(10) -0.0571(7)
C10B C -0.1039(4) 0.4855(19) -0.2230(8)
C11B C -0.0488(4) 0.4333(8) -0.3216(7)
C12B C 0.0354(5) 0.2468(10) -0.3904(8)
C13B C 0.0450(4) 0.3392(8) -0.1695(8)
H3B H 0.0620(3) -0.2864(7) -0.1508(5)
H4B H 0.0586(3) -0.2324(7) -0.3010(5)
H5B H 0.1216(3) -0.0163(7) -0.2450(5)
H6B H 0.1676(3) -0.1481(7) -0.1826(5)
H9B H -0.232(4) -0.0811(19) -0.2041(54)
H10B H -0.1616(7) -0.1487(26) -0.2667(87)
H11B H -0.2324(41) -0.1227(41) -0.3569(38)
H12B H -0.1444(44) 0.1664(19) -0.4760(24)
H13B H -0.1976(17) 0.0343(91) -0.5097(9)
H14B H -0.1158(30) 0.0030(71) -0.4657(20)
H15B H -0.2557(3) 0.1501(11) -0.1983(7)
H16B H -0.2755(3) 0.1614(11) -0.3521(7)
H17B H -0.1899(4) 0.3531(9) -0.3732(7)
H18B H -0.2505(4) 0.3961(9) -0.2720(7)
H19B H -0.1512(8) 0.3975(79) 0.0143(15)
H20B H -0.2242(28) 0.3225(42) -0.0377(37)
H21B H -0.2105(34) 0.4911(34) -0.0651(25)
H22B H -0.1335(4) 0.5641(19) -0.2631(8)
H23B H -0.0786(4) 0.5249(19) -0.1437(8)
H24B H -0.0742(4) 0.4110(8) -0.4061(7)
H25B H -0.0147(4) 0.5135(8) -0.3379(7)
H26B H 0.0023(5) 0.2087(77) -0.4588(34)
H27B H 0.0677(30) 0.1693(58) -0.3593(18)
H28B H 0.0637(32) 0.3261(22) -0.4267(49)
H29B H 0.0190(6) 0.3808(75) -0.0961(30)
H30B H 0.0799(25) 0.4099(62) -0.2007(22)
H31B H 0.0703(29) 0.2513(16) -0.1399(50)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Pt1 Li1 2.628 1_555 1_555
Li1 C1 2.634 1_555 1_555
C1 Pt1 2.121 1_555 1_555
C2 C1 1.530 1_555 1_555
C3 C2 1.521 1_555 1_555
C4 Pt1 2.119 1_555 1_555
N1 Li1 2.288 1_555 1_555
N2 Li1 2.372 1_555 1_555
N3 Li1 2.227 1_555 1_555
C5 N1 1.432 1_555 1_555
C6 N1 1.444 1_555 1_555
C7 N1 1.491 1_555 1_555
C8 N2 1.447 1_555 1_555
C9 N2 1.461 1_555 1_555
C10 N2 1.519 1_555 1_555
C11 N3 1.469 1_555 1_555
C12 N3 1.463 1_555 1_555
C13 N3 1.453 1_555 1_555
H1 C1 0.971 1_555 1_555
H2 C1 0.969 1_555 1_555
H3 C2 0.970 1_555 1_555
H4 C2 0.969 1_555 1_555
H5 C3 0.971 1_555 1_555
H6 C3 0.970 1_555 1_555
H7 C4 0.970 1_555 1_555
H8 C4 0.970 1_555 1_555
H9 C5 0.960 1_555 1_555
H10 C5 0.959 1_555 1_555
H11 C5 0.961 1_555 1_555
H12 C6 0.960 1_555 1_555
H13 C6 0.959 1_555 1_555
H14 C6 0.960 1_555 1_555
H15 C7 0.970 1_555 1_555
H16 C7 0.970 1_555 1_555
H17 C8 0.969 1_555 1_555
H18 C8 0.970 1_555 1_555
H19 C9 0.959 1_555 1_555
H20 C9 0.961 1_555 1_555
H21 C9 0.961 1_555 1_555
H22 C10 0.970 1_555 1_555
H23 C10 0.970 1_555 1_555
H24 C11 0.969 1_555 1_555
H25 C11 0.971 1_555 1_555
H26 C12 0.960 1_555 1_555
H27 C12 0.960 1_555 1_555
H28 C12 0.960 1_555 1_555
H29 C13 0.960 1_555 1_555
H30 C13 0.960 1_555 1_555
H31 C13 0.960 1_555 1_555
Li1B Pt1 2.628 1_555 1_555
C1B Pt1 2.121 1_555 1_555
C4B Pt1 2.119 1_555 1_555
N1B Li1B 2.288 1_555 1_555
N2B Li1B 2.372 1_555 1_555
N3B Li1B 2.227 1_555 1_555
C2B C1B 1.530 1_555 1_555
H1B C1B 0.971 1_555 1_555
H2B C1B 0.969 1_555 1_555
C3B C4B 1.536 1_555 1_555
H7B C4B 0.970 1_555 1_555
H8B C4B 0.970 1_555 1_555
C5B N1B 1.432 1_555 1_555
C6B N1B 1.444 1_555 1_555
C7B N1B 1.491 1_555 1_555
C8B N2B 1.447 1_555 1_555
C9B N2B 1.461 1_555 1_555
C10B N2B 1.519 1_555 1_555
C11B N3B 1.469 1_555 1_555
C12B N3B 1.463 1_555 1_555
C13B N3B 1.453 1_555 1_555
H3B C2B 0.970 1_555 1_555
H4B C2B 0.969 1_555 1_555
H5B C3B 0.971 1_555 1_555
H6B C3B 0.970 1_555 1_555
H9B C5B 0.960 1_555 1_555
H10B C5B 0.959 1_555 1_555
H11B C5B 0.961 1_555 1_555
H12B C6B 0.960 1_555 1_555
H13B C6B 0.959 1_555 1_555
H14B C6B 0.960 1_555 1_555
H15B C7B 0.970 1_555 1_555
H16B C7B 0.970 1_555 1_555
H17B C8B 0.969 1_555 1_555
H18B C8B 0.970 1_555 1_555
H19B C9B 0.959 1_555 1_555
H20B C9B 0.961 1_555 1_555
H21B C9B 0.961 1_555 1_555
H22B C10B 0.970 1_555 1_555
H23B C10B 0.970 1_555 1_555
H24B C11B 0.969 1_555 1_555
H25B C11B 0.971 1_555 1_555
H26B C12B 0.960 1_555 1_555
H27B C12B 0.960 1_555 1_555
H28B C12B 0.960 1_555 1_555
H29B C13B 0.960 1_555 1_555
H30B C13B 0.960 1_555 1_555
H31B C13B 0.960 1_555 1_555
Li1 C4B 2.749 1_555 1_555
C3 C4 1.536 1_555 1_555
C4 Li1B 2.749 1_555 1_555
C7 C8 1.513 1_555 1_555
C10 C11 1.502 1_555 1_555
Li1B C1B 2.634 1_555 1_555
C2B C3B 1.521 1_555 1_555
C7B C8B 1.513 1_555 1_555
C10B C11B 1.502 1_555 1_555
#END

data_CSD_CIF_LICHOV
_audit_creation_date 2007-05-29
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD LICHOV
_database_code_depnum_ccdc_archive 'CCDC 645576'
_chemical_formula_sum 'C11 H13 N1 O4'
_chemical_formula_moiety
;
C11 H13 N1 O4
;
_journal_coeditor_code "IUCr SK3102"
_journal_coden_Cambridge 591
_journal_volume 63
_journal_year 2007
_journal_page_first o234
_journal_name_full 'Acta Crystallogr.,Sect.C:Cryst.Struct.Commun. '
loop_
_publ_author_name
"S.J.Garden"
"M.B.Correa"
"A.C.Pinto"
"J.L.Wardell"
"J.N.Low"
"C.Glidewell"
_chemical_name_systematic
;
Ethyl N-(2-(hydroxyacetyl)phenyl)carbamate
;
_chemical_melting_point 388
_cell_volume   1063.964
_exptl_crystal_colour 'colorless'
_exptl_crystal_density_diffrn 1.394
_exptl_crystal_description 'block'
_exptl_crystal_preparation 'ethanol'
_diffrn_ambient_temperature 120
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.0399
_refine_ls_wR_factor_gt 0.0399
_symmetry_cell_setting orthorhombic
_symmetry_space_group_name_H-M 'P n m a'
_symmetry_Int_Tables_number 62
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2-x,-y,1/2+z
3 1/2+x,1/2-y,1/2-z
4 -x,1/2+y,-z
5 -x,-y,-z
6 -1/2+x,y,-1/2-z
7 -1/2-x,-1/2+y,-1/2+z
8 x,-1/2-y,z
_cell_length_a 8.2526(6)
_cell_length_b 6.5210(2)
_cell_length_c 19.7707(2)
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
N 0.68
O 0.68
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
O1 O 0.55153(15) 0.75000 0.35591(6)
O2 O 0.81203(14) 0.75000 0.39178(6)
O3 O 0.74913(15) 0.75000 0.59367(6)
O4 O 0.74354(16) 0.75000 0.72455(7)
N1 N 0.61998(17) 0.75000 0.46941(7)
C1 C 0.4690(2) 0.75000 0.50134(9)
C2 C 0.46311(19) 0.75000 0.57333(8)
C3 C 0.3110(2) 0.75000 0.60528(9)
C4 C 0.1685(2) 0.75000 0.56890(9)
C5 C 0.1762(2) 0.75000 0.49842(9)
C6 C 0.3232(2) 0.75000 0.46504(9)
C7 C 0.6504(2) 0.75000 0.40150(8)
C8 C 0.8622(2) 0.75000 0.32124(8)
C9 C 1.0447(2) 0.75000 0.32077(10)
C10 C 0.6094(2) 0.75000 0.61591(8)
C11 C 0.5904(2) 0.75000 0.69238(9)
H1 H 0.70530 0.75000 0.49610
H2 H 0.30620 0.75000 0.65330
H3 H 0.06680 0.75000 0.59140
H4 H 0.07860 0.75000 0.47290
H5 H 0.32550 0.75000 0.41700
H6 H 0.82020 0.87330 0.29790
H7 H 0.82020 0.62670 0.29790
H8 H 1.08360 0.75000 0.27390
H9 H 1.08460 0.62730 0.34400
H10 H 1.08460 0.87270 0.34400
H11 H 0.52860 0.87290 0.70650
H12 H 0.52860 0.62710 0.70650
H13? H 0.81680 0.76240 0.69530
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
O1 C7 1.216 1_555 1_555
O2 C7 1.348 1_555 1_555
O3 C10 1.234 1_555 1_555
O4 C11 1.415 1_555 1_555
N1 C1 1.397 1_555 1_555
C1 C2 1.424 1_555 1_555
C2 C3 1.405 1_555 1_555
C3 C4 1.379 1_555 1_555
C4 C5 1.395 1_555 1_555
C5 C6 1.381 1_555 1_555
C6 C1 1.401 1_555 1_555
C7 N1 1.366 1_555 1_555
C8 O2 1.455 1_555 1_555
C9 C8 1.506 1_555 1_555
C10 C2 1.472 1_555 1_555
C11 C10 1.520 1_555 1_555
H1 N1 0.880 1_555 1_555
H2 C3 0.950 1_555 1_555
H3 C4 0.950 1_555 1_555
H4 C5 0.950 1_555 1_555
H5 C6 0.950 1_555 1_555
H6 C8 0.990 1_555 1_555
H7 C8 0.990 1_555 1_555
H8 C9 0.981 1_555 1_555
H9 C9 0.980 1_555 1_555
H10 C9 0.980 1_555 1_555
H11 C11 0.990 1_555 1_555
H12 C11 0.990 1_555 1_555
#END

data_CSD_CIF_LIHXUW02
_audit_creation_date 2007-10-04
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD LIHXUW02
_database_code_depnum_ccdc_archive 'CCDC 655140'
_chemical_formula_sum 'C5 H3 N4 S4'
_chemical_formula_moiety
;
C5 H3 N4 S4
;
_journal_coden_Cambridge 4
_journal_volume 129
_journal_year 2007
_journal_page_first 7903
_journal_name_full 'J.Am.Chem.Soc. '
loop_
_publ_author_name
"A.A.Leitch"
"R.W.Reed"
"C.M.Robertson"
"J.F.Britten"
"Xueyang Yu"
"R.A.Secco"
"R.T.Oakley"
_chemical_name_systematic
;
4-Methyl-4H-bis((1,2,3)dithiazolo)(4,5-b:5',4'-e)pyrazin-3-yl radical
;
_cell_volume   1679.301
_exptl_crystal_colour 'bronze'
_exptl_crystal_density_diffrn 1.957
_exptl_special_details
;
magnetic properties
polymorph 3

;
_exptl_crystal_description 'plate'
_diffrn_ambient_temperature 295
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.0386
_refine_ls_wR_factor_gt 0.0386
_symmetry_cell_setting orthorhombic
_symmetry_space_group_name_H-M 'C m c a'
_symmetry_Int_Tables_number 64
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2+x,1/2+y,z
3 -x,1/2-y,1/2+z
4 -x,1/2+y,1/2-z
5 x,-y,-z
6 1/2-x,-y,1/2+z
7 1/2-x,y,1/2-z
8 1/2+x,1/2-y,-z
9 -x,-y,-z
10 -1/2-x,-1/2-y,-z
11 x,-1/2+y,-1/2-z
12 x,-1/2-y,-1/2+z
13 -x,y,z
14 -1/2+x,y,-1/2-z
15 -1/2+x,-y,-1/2+z
16 -1/2-x,-1/2+y,z
_cell_length_a 6.6488(2)
_cell_length_b 27.2177(5)
_cell_length_c 9.2797(2)
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 8
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
N 0.68
S 1.02
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
S1 S 0.50000 0.20016(3) -0.04769(10)
C1 C 0.50000 0.18415(13) 0.2448(4)
N1 N 0.50000 0.14328(12) 0.0164(4)
S2 S 0.50000 0.23833(4) 0.14527(9)
N2 N 0.50000 0.09594(10) 0.2259(3)
C2 C 0.50000 0.14140(13) 0.1553(4)
C3 C 0.50000 0.09443(13) 0.3745(4)
S3 S 0.50000 0.13435(4) 0.63643(10)
N3 N 0.50000 0.05264(11) 0.4423(3)
N4 N 0.50000 0.18465(11) 0.3877(3)
C4 C 0.50000 0.14078(13) 0.4513(4)
S4 S 0.50000 0.05766(4) 0.62133(11)
C5 C 0.50000 0.05023(14) 0.1407(4)
H1 H 0.50000 0.05810 0.03990
H2 H 0.38210 0.03140 0.16340
H3 H 0.61790 0.03140 0.16340
H4? H 0.50000 0.02250 0.20450
H5? H 0.61790 0.04920 0.08100
H6? H 0.38210 0.04920 0.08100
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
S1 N1 1.658 1_555 1_555
C1 S2 1.740 1_555 1_555
N1 C2 1.290 1_555 1_555
S2 S1 2.070 1_555 1_555
N2 C2 1.400 1_555 1_555
C2 C1 1.430 1_555 1_555
C3 N2 1.380 1_555 1_555
S3 C4 1.727 1_555 1_555
N3 C3 1.300 1_555 1_555
N4 C1 1.326 1_555 1_555
C4 C3 1.449 1_555 1_555
S4 S3 2.092 1_555 1_555
C5 N2 1.474 1_555 1_555
H1 C5 0.960 1_555 1_555
H2 C5 0.960 1_555 1_555
H3 C5 0.960 1_555 1_555
N3 S4 1.667 1_555 1_555
N4 C4 1.332 1_555 1_555
#END

data_CSD_CIF_LIQZER
_audit_creation_date 2008-04-01
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD LIQZER
_database_code_depnum_ccdc_archive 'CCDC 668380'
_chemical_formula_sum 'C20 H40 B6 W2'
_chemical_formula_moiety
;
C20 H40 B6 W2
;
_journal_coden_Cambridge 579
_journal_volume 26
_journal_year 2007
_journal_page_first 5377
_journal_name_full 'Organometallics '
loop_
_publ_author_name
"S.K.Bose"
"S.Ghosh"
"B.C.Noll"
"J.-F.Halet"
"J.-Y.Saillard"
"A.Vega"
_chemical_name_systematic
;
closo-2,3-bis(η⁵-Pentamethyl-cyclopentadienyl)-2,3-ditungstaoctaborane(10)
;
_cell_volume   2397.197
_exptl_crystal_colour 'light yellow'
_exptl_crystal_density_diffrn 1.976
_exptl_special_details
;
The space group is P21/c not P21/n, as published

;
_exptl_crystal_description 'hexagonal'
_exptl_crystal_preparation 'hexane/dichloromethane'
_diffrn_ambient_temperature 100
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.0179
_refine_ls_wR_factor_gt 0.0179
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 21/c'
_symmetry_Int_Tables_number 14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,1/2+y,1/2-z
3 -x,-y,-z
4 x,-1/2-y,-1/2+z
_cell_length_a 10.9284(2)
_cell_length_b 16.2110(3)
_cell_length_c 14.5162(3)
_cell_angle_alpha 90
_cell_angle_beta 111.228(1)
_cell_angle_gamma 90
_cell_formula_units_Z 4
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
B 0.83
W 1.37
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
W1 W 0.661664(8) 0.154491(6) 0.751058(6)
W2 W 0.387067(8) 0.121190(5) 0.731165(6)
B1 B 0.5309(2) 0.22227(18) 0.8256(2)
H1 H 0.521(2) 0.2825(17) 0.8500(19)
B2 B 0.6565(3) 0.15393(17) 0.8981(2)
H2 H 0.736(2) 0.1636(14) 0.9731(17)
B3 B 0.5816(2) 0.06029(17) 0.83858(19)
H3 H 0.612(2) -0.0010(14) 0.8742(16)
B4 B 0.5395(3) 0.03676(18) 0.7081(2)
H4 H 0.555(2) -0.0247(16) 0.6922(17)
H5 H 0.606(3) 0.0784(19) 0.660(2)
H6 H 0.416(3) 0.0544(19) 0.642(2)
B5 B 0.4992(3) 0.13459(18) 0.8871(2)
H7 H 0.468(3) 0.1306(16) 0.950(2)
B6 B 0.4788(2) 0.23670(17) 0.6926(2)
H8 H 0.374(2) 0.1971(16) 0.6405(18)
H9 H 0.569(2) 0.2146(16) 0.6534(18)
H10 H 0.449(2) 0.3031(17) 0.6653(19)
C1 C 0.8147(2) 0.24212(14) 0.72257(16)
C2 C 0.8600(2) 0.22991(14) 0.82652(17)
C3 C 0.8884(2) 0.14352(15) 0.84581(18)
C4 C 0.8599(2) 0.10268(14) 0.75376(17)
C5 C 0.8133(2) 0.16333(14) 0.67728(17)
C6 C 0.7821(2) 0.32317(15) 0.67029(18)
H11 H 0.73940 0.35880 0.70410
H12 H 0.72280 0.31430 0.60190
H13 H 0.86290 0.34960 0.67050
C7 C 0.8828(2) 0.29634(15) 0.90288(17)
H14 H 0.87090 0.27360 0.96160
H15 H 0.82010 0.34130 0.87590
H16 H 0.97250 0.31750 0.92100
C8 C 0.9538(2) 0.10394(17) 0.94540(18)
H17 H 1.04500 0.09060 0.95480
H18 H 0.90680 0.05330 0.94900
H19 H 0.95210 0.14220 0.99720
C9 C 0.8888(2) 0.01337(15) 0.73969(19)
H20 H 0.97020 0.00980 0.72610
H21 H 0.81620 -0.00990 0.68400
H22 H 0.89880 -0.01770 0.79990
C10 C 0.7855(2) 0.14776(16) 0.56947(17)
H23 H 0.86760 0.15080 0.55680
H24 H 0.72420 0.18950 0.52980
H25 H 0.74670 0.09280 0.55160
C11 C 0.1695(2) 0.16567(14) 0.68206(17)
C12 C 0.2096(2) 0.14590(15) 0.78478(18)
C13 C 0.2392(2) 0.05980(14) 0.79732(16)
C14 C 0.2199(2) 0.02560(14) 0.70221(17)
C15 C 0.1770(2) 0.09147(14) 0.63071(16)
C16 C 0.1223(2) 0.24818(14) 0.63689(18)
H26 H 0.03720 0.26040 0.64200
H27 H 0.11290 0.24750 0.56710
H28 H 0.18590 0.29070 0.67190
C17 C 0.2101(2) 0.20662(15) 0.86372(17)
H29 H 0.11950 0.21890 0.85720
H30 H 0.25380 0.25760 0.85620
H31 H 0.25730 0.18280 0.92900
C18 C 0.2712(2) 0.01003(16) 0.89029(17)
H32 H 0.29600 0.04720 0.94740
H33 H 0.34430 -0.02730 0.89670
H34 H 0.19410 -0.02230 0.88750
C19 C 0.2320(2) -0.06396(14) 0.68253(17)
H35 H 0.30870 -0.08710 0.73490
H36 H 0.24250 -0.07040 0.61870
H37 H 0.15270 -0.09310 0.68100
C20 C 0.1327(2) 0.08260(15) 0.52029(16)
H38 H 0.03770 0.07340 0.49280
H39 H 0.17760 0.03560 0.50410
H40 H 0.15400 0.13300 0.49200
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
W1 W2 2.958 1_555 1_555
W2 B1 2.340 1_555 1_555
B1 W1 2.354 1_555 1_555
H1 B1 1.057 1_555 1_555
B2 W1 2.156 1_555 1_555
H2 B2 1.131 1_555 1_555
B3 W1 2.349 1_555 1_555
H3 B3 1.114 1_555 1_555
B4 W1 2.283 1_555 1_555
H4 B4 1.050 1_555 1_555
H5 W1 1.748 1_555 1_555
H6 W2 1.801 1_555 1_555
B5 W2 2.160 1_555 1_555
H7 B5 1.086 1_555 1_555
B6 W1 2.294 1_555 1_555
H8 W2 1.769 1_555 1_555
H9 W1 1.716 1_555 1_555
H10 B6 1.153 1_555 1_555
C1 W1 2.342 1_555 1_555
C2 W1 2.382 1_555 1_555
C3 W1 2.365 1_555 1_555
C4 W1 2.311 1_555 1_555
C5 W1 2.280 1_555 1_555
C6 C1 1.494 1_555 1_555
H11 C6 0.979 1_555 1_555
H12 C6 0.980 1_555 1_555
H13 C6 0.980 1_555 1_555
C7 C2 1.500 1_555 1_555
H14 C7 0.980 1_555 1_555
H15 C7 0.980 1_555 1_555
H16 C7 0.980 1_555 1_555
C8 C3 1.505 1_555 1_555
H17 C8 0.980 1_555 1_555
H18 C8 0.980 1_555 1_555
H19 C8 0.980 1_555 1_555
C9 C4 1.511 1_555 1_555
H20 C9 0.980 1_555 1_555
H21 C9 0.980 1_555 1_555
H22 C9 0.980 1_555 1_555
C10 C5 1.504 1_555 1_555
H23 C10 0.980 1_555 1_555
H24 C10 0.979 1_555 1_555
H25 C10 0.980 1_555 1_555
C11 W2 2.335 1_555 1_555
C12 W2 2.371 1_555 1_555
C13 W2 2.376 1_555 1_555
C14 W2 2.315 1_555 1_555
C15 W2 2.281 1_555 1_555
C16 C11 1.497 1_555 1_555
H26 C16 0.980 1_555 1_555
H27 C16 0.981 1_555 1_555
H28 C16 0.980 1_555 1_555
C17 C12 1.509 1_555 1_555
H29 C17 0.980 1_555 1_555
H30 C17 0.980 1_555 1_555
H31 C17 0.979 1_555 1_555
C18 C13 1.501 1_555 1_555
H32 C18 0.980 1_555 1_555
H33 C18 0.979 1_555 1_555
H34 C18 0.981 1_555 1_555
C19 C14 1.495 1_555 1_555
H35 C19 0.980 1_555 1_555
H36 C19 0.980 1_555 1_555
H37 C19 0.980 1_555 1_555
C20 C15 1.504 1_555 1_555
H38 C20 0.979 1_555 1_555
H39 C20 0.980 1_555 1_555
H40 C20 0.980 1_555 1_555
W2 B3 2.351 1_555 1_555
W2 B4 2.273 1_555 1_555
W2 B6 2.287 1_555 1_555
B1 B2 1.781 1_555 1_555
B1 B5 1.778 1_555 1_555
B1 B6 1.819 1_555 1_555
B2 B3 1.791 1_555 1_555
B2 B5 1.697 1_555 1_555
B3 B4 1.820 1_555 1_555
B3 B5 1.794 1_555 1_555
B4 H5 1.356 1_555 1_555
B4 H6 1.373 1_555 1_555
B6 H8 1.292 1_555 1_555
B6 H9 1.353 1_555 1_555
C1 C2 1.421 1_555 1_555
C1 C5 1.434 1_555 1_555
C2 C3 1.440 1_555 1_555
C3 C4 1.421 1_555 1_555
C4 C5 1.431 1_555 1_555
C11 C12 1.430 1_555 1_555
C11 C15 1.433 1_555 1_555
C12 C13 1.429 1_555 1_555
C13 C14 1.431 1_555 1_555
C14 C15 1.444 1_555 1_555
#END

data_CSD_CIF_LIRNAC
_audit_creation_date 2008-04-01
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD LIRNAC
_database_code_depnum_ccdc_archive 'CCDC 600805'
_chemical_formula_sum 'C60 H51 O3 Sb1'
_chemical_formula_moiety
;
C54 H39 O3 Sb1,C6 H12
;
_journal_coden_Cambridge 1251
_journal_volume 5
_journal_year 2006
_journal_page_first 13
_journal_name_full 'Main Group Chem. '
loop_
_publ_author_name
"M.Brym"
"C.Jones"
"P.C.Junk"
_chemical_name_systematic
;
tris(2,6-Diphenylphenolato)-antimony(iii) cyclohexane solvate
;
_chemical_melting_point 479.15
_cell_volume   3460.856
_exptl_crystal_colour 'colorless'
_exptl_crystal_density_diffrn 1.356
_exptl_special_details
;
Melts with decomposition.

;
_exptl_crystal_preparation 'toluene/hexane'
_diffrn_ambient_temperature 123
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.0405
_refine_ls_wR_factor_gt 0.0405
_symmetry_cell_setting rhombohedral
_symmetry_space_group_name_H-M 'R 3'
_symmetry_Int_Tables_number 146
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -y,x-y,z
3 -x+y,-x,z
4 2/3+x,1/3+y,1/3+z
5 2/3-y,1/3+x-y,1/3+z
6 2/3-x+y,1/3-x,1/3+z
7 1/3+x,2/3+y,2/3+z
8 1/3-y,2/3+x-y,2/3+z
9 1/3-x+y,2/3-x,2/3+z
_cell_length_a 15.710(2)
_cell_length_b 15.710(2)
_cell_length_c 16.192(3)
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_formula_units_Z 3
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
O 0.68
Sb 1.46
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Sb1 Sb 0.66670 0.33330 0.96110
O1 O 0.63051(18) 0.22063(17) 1.03537(15)
C1 C 0.6296(3) 0.1362(3) 1.0132(2)
C2 C 0.5736(3) 0.0784(3) 0.9465(2)
C3 C 0.5769(3) -0.0069(3) 0.9267(2)
H1 H 0.53990 -0.04630 0.88130
C4 C 0.6340(3) -0.0340(3) 0.9732(2)
H2 H 0.63570 -0.09190 0.95950
C5 C 0.6882(3) 0.0229(3) 1.0392(2)
H3 H 0.72730 0.00390 1.07020
C6 C 0.6864(2) 0.1087(3) 1.0611(2)
C7 C 0.5138(3) 0.1080(3) 0.8949(2)
C8 C 0.4540(3) 0.1414(3) 0.9310(3)
H4 H 0.45030 0.14440 0.98940
C9 C 0.4008(3) 0.1697(3) 0.8815(3)
H5 H 0.35980 0.19110 0.90600
C10 C 0.4072(4) 0.1671(4) 0.7959(3)
H6 H 0.37310 0.18980 0.76220
C11 C 0.4630(5) 0.1314(5) 0.7597(3)
H7 H 0.46440 0.12620 0.70130
C12 C 0.5168(6) 0.1033(5) 0.8087(4)
H8 H 0.55630 0.08050 0.78360
C13 C 0.7447(5) 0.1687(4) 1.1324(3)
C14 C 0.7041(4) 0.2009(3) 1.1935(3)
H9 H 0.63820 0.18700 1.18750
C15 C 0.7568(4) 0.2521(4) 1.2617(3)
H10 H 0.72690 0.27140 1.30290
C16 C 0.8566(4) 0.2762(4) 1.2702(4)
H11 H 0.89390 0.31200 1.31700
C17 C 0.8975(4) 0.2475(4) 1.2113(4)
H12 H 0.96450 0.26480 1.21640
C18 C 0.8431(3) 0.1924(3) 1.1424(3)
H13 H 0.87290 0.17130 1.10250
C19 C 0.5745(7) 0.2683(6) 1.4672(5)
H14 H 0.50450 0.21630 1.46940
H15 H 0.59920 0.28800 1.52430
C20 C 0.5877(7) 0.3587(7) 1.4162(5)
H16 H 0.53760 0.37770 1.42780
H17 H 0.59560 0.35350 1.35610
O1A O 0.77937(18) 0.40988(17) 1.03537(15)
O1B O 0.59012(18) 0.36949(17) 1.03537(15)
C1A C 0.8638(3) 0.4934(3) 1.0132(2)
C1B C 0.5066(3) 0.3704(3) 1.0132(2)
C2A C 0.9216(3) 0.4952(3) 0.9465(2)
C2B C 0.5048(3) 0.4264(3) 0.9465(2)
C3A C 1.0069(3) 0.5838(3) 0.9267(2)
C3B C 0.4162(3) 0.4231(3) 0.9267(2)
H1A H 1.04630 0.58620 0.88130
H1B H 0.41380 0.46010 0.88130
C4A C 1.0340(3) 0.6680(3) 0.9732(2)
C4B C 0.3320(3) 0.3660(3) 0.9732(2)
H2A H 1.09190 0.72760 0.95950
H2B H 0.27240 0.36430 0.95950
C5A C 0.9771(3) 0.6653(3) 1.0392(2)
C5B C 0.3347(3) 0.3118(3) 1.0392(2)
H3A H 0.99610 0.72340 1.07020
H3B H 0.27660 0.27270 1.07020
C6A C 0.8913(2) 0.5777(3) 1.0611(2)
C6B C 0.4223(2) 0.3136(3) 1.0611(2)
C7A C 0.8920(3) 0.4058(3) 0.8949(2)
C7B C 0.5942(3) 0.4862(3) 0.8949(2)
C8A C 0.8586(3) 0.3126(3) 0.9310(3)
C8B C 0.6874(3) 0.5460(3) 0.9310(3)
H4A H 0.85560 0.30590 0.98940
H4B H 0.69410 0.54970 0.98940
C9A C 0.8303(3) 0.2311(3) 0.8815(3)
C9B C 0.7689(3) 0.5992(3) 0.8815(3)
H5A H 0.80890 0.16870 0.90600
H5B H 0.83130 0.64020 0.90600
C10A C 0.8329(4) 0.2401(4) 0.7959(3)
C10B C 0.7599(4) 0.5928(4) 0.7959(3)
H6A H 0.81020 0.18330 0.76220
H6B H 0.81670 0.62690 0.76220
C11A C 0.8686(5) 0.3316(5) 0.7597(3)
C11B C 0.6684(5) 0.5370(5) 0.7597(3)
H7A H 0.87380 0.33820 0.70130
H7B H 0.66180 0.53560 0.70130
C12A C 0.8967(6) 0.4135(5) 0.8087(4)
C12B C 0.5865(6) 0.4832(5) 0.8087(4)
H8A H 0.91950 0.47580 0.78360
H8B H 0.52420 0.44370 0.78360
C13A C 0.8313(5) 0.5760(4) 1.1324(3)
C13B C 0.4240(5) 0.2553(4) 1.1324(3)
C14A C 0.7991(4) 0.5032(3) 1.1935(3)
C14B C 0.4968(4) 0.2959(3) 1.1935(3)
H9A H 0.81300 0.45120 1.18750
H9B H 0.54880 0.36180 1.18750
C15A C 0.7479(4) 0.5047(4) 1.2617(3)
C15B C 0.4953(4) 0.2432(4) 1.2617(3)
H10A H 0.72860 0.45550 1.30290
H10B H 0.54450 0.27310 1.30290
C16A C 0.7238(4) 0.5804(4) 1.2702(4)
C16B C 0.4196(4) 0.1434(4) 1.2702(4)
H11A H 0.68800 0.58190 1.31700
H11B H 0.41810 0.10610 1.31700
C17A C 0.7525(4) 0.6500(4) 1.2113(4)
C17B C 0.3500(4) 0.1025(4) 1.2113(4)
H12A H 0.73520 0.69970 1.21640
H12B H 0.30030 0.03550 1.21640
C18A C 0.8076(3) 0.6507(3) 1.1424(3)
C18B C 0.3493(3) 0.1569(3) 1.1424(3)
H13A H 0.82870 0.70160 1.10250
H13B H 0.29840 0.12710 1.10250
C19B C 0.6938(7) 0.4255(6) 1.4672(5)
C19A C 0.7317(7) 0.3062(6) 1.4672(5)
H14B H 0.71180 0.49550 1.46940
H14A H 0.78370 0.28820 1.46940
H15B H 0.68880 0.40080 1.52430
H15A H 0.71200 0.31120 1.52430
C20B C 0.7710(7) 0.4123(7) 1.4162(5)
C20A C 0.6413(7) 0.2290(7) 1.4162(5)
H16A H 0.62230 0.15990 1.42780
H16B H 0.84010 0.46240 1.42780
H17A H 0.64650 0.24210 1.35610
H17B H 0.75790 0.40440 1.35610
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Sb1 O1 1.974 1_555 1_555
O1 C1 1.367 1_555 1_555
C1 C2 1.402 1_555 1_555
C2 C3 1.404 1_555 1_555
C3 H1 0.950 1_555 1_555
C4 C3 1.391 1_555 1_555
H2 C4 0.950 1_555 1_555
C5 C4 1.380 1_555 1_555
H3 C5 0.950 1_555 1_555
C6 C1 1.404 1_555 1_555
C7 C2 1.495 1_555 1_555
C8 C7 1.412 1_555 1_555
H4 C8 0.950 1_555 1_555
C9 C8 1.382 1_555 1_555
H5 C9 0.950 1_555 1_555
C10 C9 1.392 1_555 1_555
H6 C10 0.950 1_555 1_555
C11 C10 1.385 1_555 1_555
H7 C11 0.950 1_555 1_555
C12 C7 1.400 1_555 1_555
H8 C12 0.949 1_555 1_555
C13 C6 1.482 1_555 1_555
C14 C13 1.401 1_555 1_555
H9 C14 0.950 1_555 1_555
C15 C14 1.373 1_555 1_555
H10 C15 0.949 1_555 1_555
C16 C15 1.424 1_555 1_555
H11 C16 0.951 1_555 1_555
C17 C16 1.347 1_555 1_555
H12 C17 0.950 1_555 1_555
C18 C13 1.407 1_555 1_555
H13 C18 0.950 1_555 1_555
C19 H14 0.990 1_555 1_555
H15 C19 0.990 1_555 1_555
C20 C19 1.564 1_555 1_555
H16 C20 0.989 1_555 1_555
H17 C20 0.990 1_555 1_555
O1A Sb1 1.974 1_555 1_555
O1B Sb1 1.975 1_555 1_555
C1A O1A 1.367 1_555 1_555
C1B O1B 1.367 1_555 1_555
C2A C1A 1.402 1_555 1_555
C2B C1B 1.402 1_555 1_555
C3A C2A 1.404 1_555 1_555
C3B C2B 1.404 1_555 1_555
H1A C3A 0.950 1_555 1_555
H1B C3B 0.950 1_555 1_555
C4A C3A 1.391 1_555 1_555
C4B C3B 1.391 1_555 1_555
H2A C4A 0.950 1_555 1_555
H2B C4B 0.950 1_555 1_555
C5A C4A 1.380 1_555 1_555
C5B C4B 1.380 1_555 1_555
H3A C5A 0.950 1_555 1_555
H3B C5B 0.950 1_555 1_555
C6A C1A 1.404 1_555 1_555
C6B C1B 1.404 1_555 1_555
C7A C2A 1.495 1_555 1_555
C7B C2B 1.495 1_555 1_555
C8A C7A 1.412 1_555 1_555
C8B C7B 1.412 1_555 1_555
H4A C8A 0.950 1_555 1_555
H4B C8B 0.950 1_555 1_555
C9A C8A 1.382 1_555 1_555
C9B C8B 1.382 1_555 1_555
H5A C9A 0.950 1_555 1_555
H5B C9B 0.950 1_555 1_555
C10A C9A 1.392 1_555 1_555
C10B C9B 1.392 1_555 1_555
H6A C10A 0.950 1_555 1_555
H6B C10B 0.950 1_555 1_555
C11A C10A 1.385 1_555 1_555
C11B C10B 1.385 1_555 1_555
H7A C11A 0.950 1_555 1_555
H7B C11B 0.950 1_555 1_555
C12A C7A 1.400 1_555 1_555
C12B C7B 1.400 1_555 1_555
H8A C12A 0.949 1_555 1_555
H8B C12B 0.949 1_555 1_555
C13A C6A 1.482 1_555 1_555
C13B C6B 1.482 1_555 1_555
C14A C13A 1.401 1_555 1_555
C14B C13B 1.401 1_555 1_555
H9A C14A 0.950 1_555 1_555
H9B C14B 0.950 1_555 1_555
C15A C14A 1.373 1_555 1_555
C15B C14B 1.373 1_555 1_555
H10A C15A 0.949 1_555 1_555
H10B C15B 0.949 1_555 1_555
C16A C15A 1.424 1_555 1_555
C16B C15B 1.424 1_555 1_555
H11A C16A 0.951 1_555 1_555
H11B C16B 0.951 1_555 1_555
C17A C16A 1.347 1_555 1_555
C17B C16B 1.347 1_555 1_555
H12A C17A 0.950 1_555 1_555
H12B C17B 0.950 1_555 1_555
C18A C13A 1.407 1_555 1_555
C18B C13B 1.407 1_555 1_555
H13A C18A 0.950 1_555 1_555
H13B C18B 0.950 1_555 1_555
C19B C20 1.677 1_555 1_555
C19A H14A 0.990 1_555 1_555
H14B C19B 0.990 1_555 1_555
H15B C19B 0.990 1_555 1_555
H15A C19A 0.990 1_555 1_555
C20B C19B 1.564 1_555 1_555
C20A C19 1.677 1_555 1_555
H16A C20A 0.989 1_555 1_555
H16B C20B 0.989 1_555 1_555
H17A C20A 0.990 1_555 1_555
H17B C20B 0.990 1_555 1_555
C5 C6 1.408 1_555 1_555
C11 C12 1.383 1_555 1_555
C17 C18 1.409 1_555 1_555
C5A C6A 1.408 1_555 1_555
C5B C6B 1.408 1_555 1_555
C11A C12A 1.383 1_555 1_555
C11B C12B 1.383 1_555 1_555
C17A C18A 1.409 1_555 1_555
C17B C18B 1.409 1_555 1_555
C19A C20B 1.677 1_555 1_555
C19A C20A 1.564 1_555 1_555
#END

data_CSD_CIF_LIZQES
_audit_creation_date 2014-02-28
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD LIZQES
_database_code_depnum_ccdc_archive 'CCDC 968243'
_chemical_formula_sum 'C51.25 H44.5 N9.5 O9.75 S3 Y2'
_chemical_formula_moiety
;
C48 H39 N9 O9 S3 Y2,0.5(C5 H5 N1),0.75(C1 H4 O1)
;
_journal_coden_Cambridge 9
_journal_volume 53
_journal_year 2014
_journal_page_first 2102
_journal_name_full 'Inorg.Chem. '
loop_
_publ_author_name
"Amy-Jayne Hutchings"
"F.Habib"
"Po-Heng Lin"
"I.Korobkov"
"M.Murugesu"
_chemical_name_systematic
;
tris(μ₂-2-((2-benzoylhydrazinylidene)methyl)-6-methoxyphenolato)-tris(isoth
iocyanato)-di-yttrium pyridine methanol solvate
;
_cell_volume   2855.438
_exptl_crystal_colour 'colorless'
_exptl_crystal_density_diffrn 1.423
_exptl_crystal_description 'block'
_diffrn_ambient_temperature 200
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.045
_refine_ls_wR_factor_gt 0.045
_symmetry_cell_setting triclinic
_symmetry_space_group_name_H-M 'P -1'
_symmetry_Int_Tables_number 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,-z
_cell_length_a 11.5128(2)
_cell_length_b 14.9324(3)
_cell_length_c 18.7898(4)
_cell_angle_alpha 106.975(1)
_cell_angle_beta 100.073(1)
_cell_angle_gamma 105.875(1)
_cell_formula_units_Z 2
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
N 0.68
O 0.68
S 1.02
Y 1.90
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Y1 Y 0.63304(2) 0.791555(18) 0.356266(15)
Y2 Y 0.61266(3) 0.79409(2) 0.166863(15)
S1 S 0.79726(7) 1.17777(6) 0.46421(6)
S2 S 0.16784(9) 0.54879(8) 0.00606(8)
S3 S 0.63401(19) 0.87663(12) -0.07813(8)
N1 N 0.6676(2) 0.64089(19) 0.10487(14)
N2 N 0.7589(3) 0.6596(2) 0.06654(16)
H1 H 0.76820 0.61190 0.02980
N3 N 0.4694(2) 0.84383(19) 0.41518(15)
N4 N 0.4746(2) 0.8367(2) 0.48906(15)
H2 H 0.42180 0.85250 0.51480
N5 N 0.8664(2) 0.82639(17) 0.40948(14)
N6 N 0.8892(2) 0.76181(18) 0.44563(15)
H3 H 0.96070 0.77690 0.48010
N7 N 0.7172(2) 0.97197(18) 0.43324(15)
N8 N 0.4129(3) 0.6717(2) 0.09244(17)
N9 N 0.6085(3) 0.8112(2) 0.04363(16)
O1 O 0.59119(18) 0.68464(13) 0.23320(11)
O2 O 0.43640(19) 0.63066(15) 0.31075(12)
O3 O 0.8171(2) 0.81933(16) 0.14210(13)
O4 O 0.51364(18) 0.83936(15) 0.26918(12)
O5 O 0.4483(2) 0.87931(19) 0.14365(13)
O6 O 0.64211(19) 0.78886(16) 0.48279(12)
O7 O 0.75331(17) 0.85896(14) 0.28761(11)
O8 O 0.7398(2) 0.97886(15) 0.21405(13)
O9 O 0.69517(18) 0.65557(15) 0.37581(13)
C1 C 0.5179(3) 0.5894(2) 0.20505(17)
C2 C 0.4323(3) 0.5559(2) 0.24370(18)
C3 C 0.3498(3) 0.4588(2) 0.2149(2)
H4 H 0.28900 0.43840 0.24050
C4 C 0.3560(3) 0.3911(2) 0.1485(2)
H5 H 0.30020 0.32400 0.12920
C5 C 0.4427(3) 0.4206(2) 0.1103(2)
H6 H 0.44790 0.37340 0.06560
C6 C 0.5238(3) 0.5209(2) 0.13746(18)
C7 C 0.3622(4) 0.5972(3) 0.3583(2)
H7 H 0.29420 0.53420 0.32650
H8 H 0.32640 0.64750 0.38090
H9 H 0.41560 0.58720 0.39980
C8 C 0.6132(3) 0.5496(2) 0.09616(19)
H10 H 0.63260 0.49910 0.06120
C9 C 0.8321(3) 0.7555(2) 0.08930(19)
C10 C 0.9256(3) 0.7811(3) 0.0468(2)
C11 C 0.9783(4) 0.8792(3) 0.0563(3)
H11 H 0.95910 0.92890 0.09210
C12 C 1.0603(4) 0.9062(4) 0.0136(4)
H12 H 1.09660 0.97430 0.02020
C13 C 1.0882(5) 0.8365(5) -0.0365(3)
H13 H 1.14380 0.85580 -0.06550
C14 C 1.0378(5) 0.7377(5) -0.0468(3)
H14 H 1.05830 0.68900 -0.08270
C15 C 0.9568(5) 0.7091(4) -0.0045(3)
H15 H 0.92280 0.64090 -0.01040
C16 C 0.4251(3) 0.8785(2) 0.26613(17)
C17 C 0.3850(3) 0.9018(3) 0.2007(2)
C18 C 0.2940(4) 0.9436(4) 0.1928(3)
H16 H 0.27100 0.95830 0.14760
C19 C 0.2354(4) 0.9645(4) 0.2508(3)
H17 H 0.17170 0.99320 0.24530
C20 C 0.2688(4) 0.9440(3) 0.3150(3)
H18 H 0.22790 0.95830 0.35450
C21 C 0.3640(3) 0.9015(3) 0.3249(2)
C22 C 0.3767(5) 0.8634(4) 0.0670(2)
H19 H 0.32000 0.90200 0.07110
H20 H 0.32730 0.79240 0.04020
H21 H 0.43420 0.88520 0.03770
C23 C 0.3908(3) 0.8845(3) 0.3958(2)
H22 H 0.34640 0.90530 0.43190
C24 C 0.5636(3) 0.8047(2) 0.51800(18)
C25 C 0.5594(3) 0.7829(3) 0.58998(19)
C26 C 0.5074(4) 0.8296(3) 0.6442(2)
H23 H 0.47540 0.87980 0.63770
C27 C 0.5026(5) 0.8019(4) 0.7087(2)
H24 H 0.46660 0.83320 0.74620
C28 C 0.5496(5) 0.7298(4) 0.7184(3)
H25 H 0.54720 0.71200 0.76280
C29 C 0.6002(5) 0.6836(4) 0.6636(3)
H26 H 0.63170 0.63320 0.67040
C30 C 0.6062(3) 0.7089(3) 0.59898(19)
H27 H 0.64140 0.67660 0.56150
C31 C 0.8526(3) 0.9417(2) 0.31033(16)
C32 C 0.8519(3) 1.0080(2) 0.27089(17)
C33 C 0.9534(3) 1.0932(2) 0.2892(2)
H28 H 0.95200 1.13710 0.26160
C34 C 1.0595(3) 1.1139(2) 0.3498(2)
H29 H 1.13050 1.17230 0.36300
C35 C 1.0614(3) 1.0515(2) 0.38965(19)
H30 H 1.13390 1.06670 0.43030
C36 C 0.9572(3) 0.9640(2) 0.37144(17)
C37 C 0.7289(5) 1.0453(3) 0.1732(3)
H31 H 0.78770 1.11270 0.20460
H32 H 0.64290 1.04620 0.16330
H33 H 0.74870 1.02220 0.12390
C38 C 0.9638(3) 0.8969(2) 0.41254(17)
H34 H 1.04340 0.90500 0.44330
C39 C 0.7947(3) 0.6743(2) 0.42467(18)
C40 C 0.8144(3) 0.6019(2) 0.4614(2)
C41 C 0.9031(3) 0.6309(3) 0.5313(2)
H35 H 0.95590 0.69880 0.55670
C42 C 0.9150(4) 0.5606(3) 0.5645(3)
H36 H 0.97410 0.58090 0.61330
C43 C 0.8418(4) 0.4624(3) 0.5270(3)
H37 H 0.85080 0.41440 0.54920
C44 C 0.7553(4) 0.4336(3) 0.4570(3)
H38 H 0.70520 0.36520 0.43090
C45 C 0.7398(4) 0.5027(3) 0.4240(3)
H39 H 0.67850 0.48200 0.37600
C46 C 0.7511(3) 1.0570(2) 0.44506(17)
C47 C 0.3105(3) 0.6208(2) 0.0572(2)
C48 C 0.6207(4) 0.8404(3) -0.0063(2)
N10 N -0.0873(6) 0.6609(6) 0.2498(3)
C49 C -0.1059(5) 0.5656(6) 0.2515(3)
H40 H -0.17270 0.53510 0.26950
C50 C -0.0269(7) 0.5151(4) 0.2268(3)
H41 H -0.03960 0.45000 0.22800
C51 C 0.0708(6) 0.5598(5) 0.2005(3)
H42 H 0.12480 0.52530 0.18360
C52 C 0.0893(5) 0.6551(5) 0.1988(3)
H43 H 0.15610 0.68560 0.18080
C53 C 0.0103(8) 0.7056(4) 0.2235(3)
H44 H 0.02300 0.77070 0.22230
O10 O 0.1513(9) 0.6781(8) 0.7832(6)
H45 H 0.16040 0.69390 0.74460
C54 C 0.2901(13) 0.7130(11) 0.8452(8)
H46 H 0.32740 0.78600 0.86560
H47 H 0.34510 0.68460 0.81890
H48 H 0.28030 0.68930 0.88800
O11 O 0.0785(13) 0.3099(10) 0.2427(8)
H49 H 0.02430 0.33660 0.25100
C55 C 0.204(4) 0.379(6) 0.295(4)
H50 H 0.22400 0.44220 0.28590
H51 H 0.26800 0.34890 0.28350
H52 H 0.20380 0.39090 0.34870
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Y1 N3 2.532 1_555 1_555
Y2 N1 2.546 1_555 1_555
S1 C46 1.641 1_555 1_555
S2 C47 1.630 1_555 1_555
S3 C48 1.610 1_555 1_555
N1 N2 1.387 1_555 1_555
N2 H1 0.881 1_555 1_555
N3 N4 1.415 1_555 1_555
N4 H2 0.880 1_555 1_555
N5 Y1 2.546 1_555 1_555
N6 N5 1.385 1_555 1_555
H3 N6 0.880 1_555 1_555
N7 Y1 2.469 1_555 1_555
N8 Y2 2.381 1_555 1_555
N9 Y2 2.396 1_555 1_555
O1 Y1 2.272 1_555 1_555
O2 Y1 2.603 1_555 1_555
O3 Y2 2.429 1_555 1_555
O4 Y1 2.347 1_555 1_555
O5 Y2 2.597 1_555 1_555
O6 Y1 2.374 1_555 1_555
O7 Y1 2.284 1_555 1_555
O8 Y2 2.540 1_555 1_555
O9 Y1 2.431 1_555 1_555
C1 O1 1.328 1_555 1_555
C2 O2 1.402 1_555 1_555
C3 C2 1.381 1_555 1_555
H4 C3 0.949 1_555 1_555
C4 C3 1.385 1_555 1_555
H5 C4 0.950 1_555 1_555
C5 C4 1.378 1_555 1_555
H6 C5 0.949 1_555 1_555
C6 C1 1.405 1_555 1_555
C7 O2 1.439 1_555 1_555
H7 C7 0.980 1_555 1_555
H8 C7 0.979 1_555 1_555
H9 C7 0.979 1_555 1_555
C8 N1 1.282 1_555 1_555
H10 C8 0.951 1_555 1_555
C9 N2 1.342 1_555 1_555
C10 C9 1.482 1_555 1_555
C11 C10 1.367 1_555 1_555
H11 C11 0.950 1_555 1_555
C12 C11 1.394 1_555 1_555
H12 C12 0.949 1_555 1_555
C13 C12 1.338 1_555 1_555
H13 C13 0.950 1_555 1_555
C14 C13 1.370 1_555 1_555
H14 C14 0.950 1_555 1_555
C15 C10 1.393 1_555 1_555
H15 C15 0.950 1_555 1_555
C16 O4 1.307 1_555 1_555
C17 O5 1.411 1_555 1_555
C18 C17 1.366 1_555 1_555
H16 C18 0.950 1_555 1_555
C19 C18 1.383 1_555 1_555
H17 C19 0.951 1_555 1_555
C20 C19 1.347 1_555 1_555
H18 C20 0.950 1_555 1_555
C21 C16 1.419 1_555 1_555
C22 O5 1.445 1_555 1_555
H19 C22 0.981 1_555 1_555
H20 C22 0.979 1_555 1_555
H21 C22 0.981 1_555 1_555
C23 N3 1.279 1_555 1_555
H22 C23 0.950 1_555 1_555
C24 N4 1.341 1_555 1_555
C25 C24 1.486 1_555 1_555
C26 C25 1.382 1_555 1_555
H23 C26 0.949 1_555 1_555
C27 C26 1.395 1_555 1_555
H24 C27 0.950 1_555 1_555
C28 C27 1.373 1_555 1_555
H25 C28 0.949 1_555 1_555
C29 C28 1.375 1_555 1_555
H26 C29 0.951 1_555 1_555
C30 C25 1.394 1_555 1_555
H27 C30 0.949 1_555 1_555
C31 O7 1.328 1_555 1_555
C32 O8 1.391 1_555 1_555
C33 C32 1.376 1_555 1_555
H28 C33 0.949 1_555 1_555
C34 C33 1.409 1_555 1_555
H29 C34 0.950 1_555 1_555
C35 C34 1.357 1_555 1_555
H30 C35 0.951 1_555 1_555
C36 C31 1.398 1_555 1_555
C37 O8 1.438 1_555 1_555
H31 C37 0.980 1_555 1_555
H32 C37 0.979 1_555 1_555
H33 C37 0.979 1_555 1_555
C38 N5 1.291 1_555 1_555
H34 C38 0.950 1_555 1_555
C39 N6 1.348 1_555 1_555
C40 C39 1.487 1_555 1_555
C41 C40 1.383 1_555 1_555
H35 C41 0.951 1_555 1_555
C42 C41 1.393 1_555 1_555
H36 C42 0.950 1_555 1_555
C43 C42 1.367 1_555 1_555
H37 C43 0.948 1_555 1_555
C44 C43 1.373 1_555 1_555
H38 C44 0.950 1_555 1_555
C45 C40 1.382 1_555 1_555
H39 C45 0.950 1_555 1_555
C46 N7 1.161 1_555 1_555
C47 N8 1.161 1_555 1_555
C48 N9 1.158 1_555 1_555
N10 C49 1.391 1_555 1_555
C49 H40 0.950 1_555 1_555
C50 C49 1.389 1_555 1_555
H41 C50 0.950 1_555 1_555
C51 C50 1.390 1_555 1_555
H42 C51 0.949 1_555 1_555
C52 C51 1.391 1_555 1_555
H43 C52 0.950 1_555 1_555
C53 N10 1.389 1_555 1_555
H44 C53 0.950 1_555 1_555
O10 H45 0.840 1_555 1_555
C54 O10 1.650 1_555 1_555
H46 C54 0.981 1_555 1_555
H47 C54 0.979 1_555 1_555
H48 C54 0.980 1_555 1_555
O11 H49 0.841 1_555 1_555
C55 O11 1.488 1_555 1_555
H50 C55 0.981 1_555 1_555
H51 C55 0.986 1_555 1_555
H52 C55 0.973 1_555 1_555
Y2 O1 2.316 1_555 1_555
Y2 O4 2.425 1_555 1_555
Y2 O7 2.298 1_555 1_555
O3 C9 1.233 1_555 1_555
O6 C24 1.243 1_555 1_555
O9 C39 1.241 1_555 1_555
C1 C2 1.393 1_555 1_555
C5 C6 1.413 1_555 1_555
C6 C8 1.441 1_555 1_555
C14 C15 1.387 1_555 1_555
C16 C17 1.409 1_555 1_555
C20 C21 1.420 1_555 1_555
C21 C23 1.425 1_555 1_555
C29 C30 1.380 1_555 1_555
C31 C32 1.400 1_555 1_555
C35 C36 1.415 1_555 1_555
C36 C38 1.442 1_555 1_555
C44 C45 1.384 1_555 1_555
C52 C53 1.389 1_555 1_555
#END

data_CSD_CIF_LIZVUL
_audit_creation_date 2000-08-03
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD LIZVUL
_database_code_depnum_ccdc_archive 'CCDC 145300'
_chemical_formula_sum 'C22 H30 Cu2 N16 O7'
_chemical_formula_moiety
;
C20 H24 Cu2 N16 O6,C2 H6 O1
;
_journal_coden_Cambridge 9
_journal_volume 39
_journal_year 2000
_journal_page_first 2107
_journal_name_full 'Inorg.Chem. '
loop_
_publ_author_name
"A.Escuer"
"M.A.S.Goher"
"F.A.Mautner"
"R.Vicente"
_chemical_name_systematic
;
bis((μ₂-1,1-Azido)-(μ₂-nitrato-O,O')-bis(3-aminopyridine)-copper(ii)) 
ethanol solvate
;
_cell_volume    817.434
_exptl_crystal_colour 'black'
_exptl_crystal_density_diffrn 1.539
_exptl_crystal_description 'irregular'
_diffrn_ambient_temperature ?
_diffrn_special_details
;
The study was carried out at room temperature,in the range 283-303K

;
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.0499
_refine_ls_wR_factor_gt 0.0499
_symmetry_cell_setting triclinic
_symmetry_space_group_name_H-M 'P -1'
_symmetry_Int_Tables_number 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,-z
_cell_length_a 9.695(2)
_cell_length_b 10.895(2)
_cell_length_c 7.909(2)
_cell_angle_alpha 96.81(3)
_cell_angle_beta 96.40(3)
_cell_angle_gamma 96.56(3)
_cell_formula_units_Z 1
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.63
H 0.10
Cu 1.52
N 0.68
O 0.68
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Cu1 Cu 0.39278(5) 0.88569(4) 0.46317(6)
N1 N 0.4262(3) 1.0546(3) 0.3872(4)
N2 N 0.3320(4) 1.1179(3) 0.3695(4)
N3 N 0.2413(4) 1.1764(4) 0.3484(6)
N4 N 0.6220(4) 0.9089(4) 0.1821(5)
O1 O 0.5453(4) 0.8253(3) 0.2384(5)
O2 O 0.3007(4) 1.0068(4) 0.7181(4)
O3 O 0.6220(5) 0.9051(7) 0.0273(5)
N5 N 0.2081(3) 0.8497(3) 0.3166(4)
C1 C 0.1999(4) 0.8625(4) 0.1507(5)
H1 H 0.2825(4) 0.8813(4) 0.1042(5)
C2 C 0.0743(4) 0.8492(4) 0.0439(6)
C3 C -0.0476(5) 0.8206(5) 0.1153(7)
H2 H -0.1343(5) 0.8102(5) 0.0481(7)
C4 C -0.0386(5) 0.8078(5) 0.2883(7)
H3 H -0.1196(5) 0.7896(5) 0.3383(7)
C5 C 0.0899(5) 0.8219(4) 0.3859(6)
H4 H 0.0952(5) 0.8121(4) 0.5015(6)
N6 N 0.0732(5) 0.8611(5) -0.1287(5)
H5 H 0.1489(52) 0.9036(56) -0.1789(77)
H6 H -0.0099(45) 0.8620(58) -0.2001(72)
N7 N 0.3728(4) 0.7213(3) 0.5527(5)
C6 C 0.3990(4) 0.7187(4) 0.7201(6)
H7 H 0.4261(4) 0.7936(4) 0.7919(6)
C7 C 0.3875(5) 0.6075(4) 0.7930(7)
C8 C 0.3471(6) 0.4981(5) 0.6819(8)
H8 H 0.3376(6) 0.4221(5) 0.7246(8)
C9 C 0.3216(6) 0.5019(5) 0.5115(8)
H9 H 0.2963(6) 0.4282(5) 0.4367(8)
C10 C 0.3330(5) 0.6153(4) 0.4474(7)
H10 H 0.3127(5) 0.6173(4) 0.3301(7)
N8 N 0.4155(6) 0.6104(5) 0.9696(7)
H11 H 0.445(11) 0.5443(72) 1.028(12)
H12 H 0.469(10) 0.6850(64) 1.040(12)
O4 O -0.1846(10) 0.5434(10) -0.0911(12)
H13 H -0.254(11) 0.508(12) -0.052(18)
C11 C -0.0533(14) 0.5224(12) -0.0777(15)
H14 H -0.0519(14) 0.4360(12) -0.0598(15)
H15 H -0.0052(14) 0.5730(12) 0.0258(15)
C12 C 0.0123(15) 0.5397(17) -0.1872(37)
H16 H 0.069(18) 0.474(12) -0.205(20)
H17 H 0.072(18) 0.618(10) -0.157(14)
H18 H -0.0489(15) 0.542(21) -0.2906(82)
Cu1A Cu 0.60722(5) 1.11431(4) 0.53683(6)
N1A N 0.5738(3) 0.9454(3) 0.6128(4)
O1A O 0.4547(4) 1.1747(3) 0.7616(5)
N4A N 0.3780(4) 1.0911(4) 0.8179(5)
O2A O 0.6993(4) 0.9932(4) 0.2819(4)
N5A N 0.7919(3) 1.1503(3) 0.6834(4)
C1A C 0.8001(4) 1.1375(4) 0.8493(5)
H1A H 0.7175(4) 1.1187(4) 0.8958(5)
C2A C 0.9257(4) 1.1508(4) 0.9561(6)
C3A C 1.0476(5) 1.1794(5) 0.8847(7)
H2A H 1.1343(5) 1.1898(5) 0.9519(7)
C4A C 1.0386(5) 1.1922(5) 0.7117(7)
H3A H 1.1196(5) 1.2104(5) 0.6617(7)
C5A C 0.9101(5) 1.1781(4) 0.6141(6)
H4A H 0.9048(5) 1.1879(4) 0.4985(6)
N6A N 0.9268(5) 1.1389(5) 1.1287(5)
H5A H 0.8511(52) 1.0964(56) 1.1789(77)
H6A H 1.0099(45) 1.1380(58) 1.2001(72)
N7A N 0.6272(4) 1.2787(3) 0.4473(5)
C6A C 0.6010(4) 1.2813(4) 0.2799(6)
H7A H 0.5739(4) 1.2064(4) 0.2081(6)
C7A C 0.6125(5) 1.3925(4) 0.2070(7)
C8A C 0.6529(6) 1.5019(5) 0.3181(8)
H8A H 0.6624(6) 1.5779(5) 0.2754(8)
C9A C 0.6784(6) 1.4981(5) 0.4885(8)
H9A H 0.7037(6) 1.5718(5) 0.5633(8)
C10A C 0.6670(5) 1.3847(4) 0.5526(7)
H10A H 0.6873(5) 1.3827(4) 0.6699(7)
N8A N 0.5845(6) 1.3896(5) 0.0304(7)
H11A H 0.555(11) 1.4557(72) -0.028(12)
H12A H 0.531(10) 1.3150(64) -0.040(12)
O3A O 0.3780(5) 1.0949(7) 0.9727(5)
N2A N 0.6680(4) 0.8821(3) 0.6305(4)
N3A N 0.7587(4) 0.8236(4) 0.6516(6)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Cu1 N1 2.005 1_555 1_555
N1 N2 1.211 1_555 1_555
N2 N3 1.152 1_555 1_555
N4 O1 1.263 1_555 1_555
O1 Cu1 2.512 1_555 1_555
O2 Cu1 2.577 1_555 1_555
O3 N4 1.220 1_555 1_555
N5 Cu1 1.993 1_555 1_555
C1 N5 1.330 1_555 1_555
H1 C1 0.930 1_555 1_555
C2 C1 1.385 1_555 1_555
C3 C2 1.385 1_555 1_555
H2 C3 0.931 1_555 1_555
C4 C3 1.386 1_555 1_555
H3 C4 0.930 1_555 1_555
C5 N5 1.344 1_555 1_555
H4 C5 0.929 1_555 1_555
N6 C2 1.385 1_555 1_555
H5 N6 0.970 1_555 1_555
H6 N6 0.933 1_555 1_555
N7 Cu1 2.000 1_555 1_555
C6 N7 1.324 1_555 1_555
H7 C6 0.930 1_555 1_555
C7 C6 1.401 1_555 1_555
C8 C7 1.384 1_555 1_555
H8 C8 0.930 1_555 1_555
C9 C8 1.349 1_555 1_555
H9 C9 0.930 1_555 1_555
C10 N7 1.332 1_555 1_555
H10 C10 0.930 1_555 1_555
N8 C7 1.389 1_555 1_555
H11 N8 0.954 1_555 1_555
H12 N8 0.986 1_555 1_555
O4 H13 0.844 1_555 1_555
C11 O4 1.314 1_555 1_555
H14 C11 0.970 1_555 1_555
H15 C11 0.970 1_555 1_555
C12 C11 1.151 1_555 1_555
H16 C12 0.958 1_555 1_555
H17 C12 0.963 1_555 1_555
H18 C12 0.960 1_555 1_555
Cu1A N1 1.999 1_555 1_555
N1A Cu1 1.999 1_555 1_555
O1A Cu1A 2.512 1_555 1_555
N4A O2 1.252 1_555 1_555
O2A N4 1.252 1_555 1_555
N5A Cu1A 1.993 1_555 1_555
C1A N5A 1.330 1_555 1_555
H1A C1A 0.930 1_555 1_555
C2A C1A 1.385 1_555 1_555
C3A C2A 1.385 1_555 1_555
H2A C3A 0.931 1_555 1_555
C4A C3A 1.386 1_555 1_555
H3A C4A 0.930 1_555 1_555
C5A N5A 1.344 1_555 1_555
H4A C5A 0.929 1_555 1_555
N6A C2A 1.385 1_555 1_555
H5A N6A 0.970 1_555 1_555
H6A N6A 0.933 1_555 1_555
N7A Cu1A 2.000 1_555 1_555
C6A N7A 1.324 1_555 1_555
H7A C6A 0.930 1_555 1_555
C7A C6A 1.401 1_555 1_555
C8A C7A 1.384 1_555 1_555
H8A C8A 0.930 1_555 1_555
C9A C8A 1.349 1_555 1_555
H9A C9A 0.930 1_555 1_555
C10A N7A 1.332 1_555 1_555
H10A C10A 0.930 1_555 1_555
N8A C7A 1.389 1_555 1_555
H11A N8A 0.954 1_555 1_555
H12A N8A 0.986 1_555 1_555
O3A N4A 1.220 1_555 1_555
N2A N1A 1.211 1_555 1_555
N3A N2A 1.152 1_555 1_555
C4 C5 1.373 1_555 1_555
C9 C10 1.388 1_555 1_555
Cu1A N1A 2.005 1_555 1_555
Cu1A O2A 2.577 1_555 1_555
O1A N4A 1.263 1_555 1_555
C4A C5A 1.373 1_555 1_555
C9A C10A 1.388 1_555 1_555
#END

data_CSD_CIF_LOVCOO
_audit_creation_date 2001-02-12
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD LOVCOO
_database_code_depnum_ccdc_archive 'CCDC 140156'
_chemical_formula_sum 'C56.5 H54 B1 F4 Ir1 N2 P2 S2'
_chemical_formula_moiety
;
C46 H42 Ir1 N2 P2 S2 1+,B1 F4 1-,1.5(C7 H8)
;
_journal_coden_Cambridge 36
_journal_volume 609
_journal_year 2000
_journal_page_first 110
_journal_name_full 'J.Organomet.Chem. '
loop_
_publ_author_name
"Sung Han Park"
"A.J.Lough"
"G.P.A.Yap"
"R.H.Morris"
_chemical_name_systematic
;
Dihydrido-bis(pyridinium-2-thionato)-bis(triphenylphosphine)-iridium 
tetrafluoroborate toluene solvate
;
_cell_volume  10979.270
_exptl_crystal_density_diffrn 1.411
_diffrn_ambient_temperature 213
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.0461
_refine_ls_wR_factor_gt 0.0461
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'C 2/c'
_symmetry_Int_Tables_number 15
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2+x,1/2+y,z
3 x,-y,1/2+z
4 1/2+x,1/2-y,1/2+z
5 -x,-y,-z
6 -1/2-x,-1/2-y,-z
7 -x,y,-1/2-z
8 -1/2-x,-1/2+y,-1/2-z
_cell_length_a 37.528(4)
_cell_length_b 15.280(2)
_cell_length_c 23.387(3)
_cell_angle_alpha 90
_cell_angle_beta 125.046(7)
_cell_angle_gamma 90
_cell_formula_units_Z 8
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
B 0.83
F 0.64
Ir 1.32
N 0.68
P 1.05
S 1.02
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Ir1 Ir 0.853554(8) 0.988924(13) 0.844730(13)
H1 H 0.8394(12) 0.8950(26) 0.8211(27)
H2 H 0.8056(13) 1.0095(23) 0.8082(29)
S1 S 0.93156(5) 0.96476(10) 0.90586(9)
S2 S 0.88000(6) 1.13914(10) 0.87968(9)
P1 P 0.84686(6) 0.99353(10) 0.73997(8)
P2 P 0.84899(5) 0.97773(10) 0.93906(8)
N1 N 0.9214(2) 0.7981(3) 0.9283(4)
H3 H 0.8943(2) 0.8047(3) 0.8931(4)
N2 N 0.7980(2) 1.1938(4) 0.7911(3)
H4 H 0.7914(2) 1.1388(4) 0.7886(3)
C1 C 0.9486(2) 0.8659(4) 0.9464(4)
C2 C 0.9922(2) 0.8502(5) 1.0007(4)
H5 H 1.0129(2) 0.8950(5) 1.0151(4)
C3 C 1.0048(3) 0.7723(5) 1.0325(5)
H6 H 1.0343(3) 0.7631(5) 1.0685(5)
C4 C 0.9752(3) 0.7046(5) 1.0132(6)
H7 H 0.9841(3) 0.6501(5) 1.0358(6)
C5 C 0.9337(3) 0.7197(5) 0.9617(6)
H8 H 0.9127(3) 0.6758(5) 0.9484(6)
C6 C 0.8408(2) 1.2153(4) 0.8320(4)
C7 C 0.8500(3) 1.3037(4) 0.8329(4)
H9 H 0.8790(3) 1.3228(4) 0.8610(4)
C8 C 0.8174(3) 1.3637(5) 0.7934(5)
H10 H 0.8243(3) 1.4227(5) 0.7929(5)
C9 C 0.7741(3) 1.3369(6) 0.7542(5)
H11 H 0.7516(3) 1.3778(6) 0.7284(5)
C10 C 0.7648(3) 1.2514(5) 0.7537(4)
H12 H 0.7357(3) 1.2321(5) 0.7279(4)
C11 C 0.8656(3) 1.0980(4) 0.7259(4)
C12 C 0.8374(4) 1.1557(6) 0.6767(5)
H13 H 0.8076(4) 1.1416(6) 0.6472(5)
C13 C 0.8520(4) 1.2355(8) 0.6693(7)
H14 H 0.8325(4) 1.2745(8) 0.6337(7)
C14 C 0.8948(5) 1.2564(6) 0.7143(6)
H15 H 0.9046(5) 1.3109(6) 0.7097(6)
C15 C 0.9244(3) 1.2001(5) 0.7663(5)
H16 H 0.9539(3) 1.2156(5) 0.7973(5)
C16 C 0.9094(3) 1.1205(4) 0.7714(4)
H17 H 0.9290(3) 1.0806(4) 0.8060(4)
C17 C 0.7926(2) 0.9793(4) 0.6589(3)
C18 C 0.7543(2) 0.9899(5) 0.6559(4)
H18 H 0.7563(2) 1.0042(5) 0.6967(4)
C19 C 0.7141(3) 0.9799(5) 0.5942(4)
H19 H 0.6888(3) 0.9861(5) 0.5930(4)
C20 C 0.7111(3) 0.9603(5) 0.5331(4)
H20 H 0.6836(3) 0.9541(5) 0.4906(4)
C21 C 0.7472(3) 0.9506(6) 0.5351(4)
H21 H 0.7449(3) 0.9363(6) 0.4939(4)
C22 C 0.7877(3) 0.9611(5) 0.5963(4)
H22 H 0.8125(3) 0.9560(5) 0.5960(4)
C23 C 0.8769(2) 0.9077(4) 0.7287(3)
C24 C 0.9057(2) 0.9230(5) 0.7105(4)
H23 H 0.9123(2) 0.9809(5) 0.7061(4)
C25 C 0.9244(3) 0.8549(5) 0.6991(4)
H24 H 0.9434(3) 0.8664(5) 0.6859(4)
C26 C 0.9160(3) 0.7700(6) 0.7066(5)
H25 H 0.9299(3) 0.7236(6) 0.7002(5)
C27 C 0.8865(3) 0.7527(5) 0.7238(4)
H26 H 0.8796(3) 0.6947(5) 0.7274(4)
C28 C 0.8680(3) 0.8211(4) 0.7352(4)
H27 H 0.8487(3) 0.8096(4) 0.7477(4)
C29 C 0.8187(2) 0.8826(4) 0.9394(4)
C30 C 0.7950(4) 0.8876(6) 0.9662(6)
H28 H 0.7915(4) 0.9417(6) 0.9815(6)
C31 C 0.7762(5) 0.8139(8) 0.9710(8)
H29 H 0.7600(5) 0.8186(8) 0.9901(8)
C32 C 0.7800(4) 0.7346(7) 0.9494(6)
H30 H 0.7653(4) 0.6857(7) 0.9509(6)
C33 C 0.8053(3) 0.7268(5) 0.9255(5)
H31 H 0.8103(3) 0.6718(5) 0.9132(5)
C34 C 0.8235(3) 0.8017(5) 0.9196(4)
H32 H 0.8400(3) 0.7969(5) 0.9011(4)
C35 C 0.8197(2) 1.0705(4) 0.9440(4)
C36 C 0.8385(3) 1.1297(4) 0.9999(4)
H33 H 0.8671(3) 1.1209(4) 1.0393(4)
C37 C 0.8154(3) 1.1993(6) 0.9971(5)
H34 H 0.8290(3) 1.2399(6) 1.0340(5)
C38 C 0.7729(3) 1.2128(6) 0.9425(5)
H35 H 0.7574(3) 1.2614(6) 0.9421(5)
C39 C 0.7535(3) 1.1538(6) 0.8884(5)
H36 H 0.7243(3) 1.1616(6) 0.8507(5)
C40 C 0.7769(2) 1.0824(5) 0.8891(4)
H37 H 0.7634(2) 1.0422(5) 0.8519(4)
C41 C 0.9004(2) 0.9712(4) 1.0264(3)
C42 C 0.9328(2) 1.0323(4) 1.0458(3)
H38 H 0.9275(2) 1.0770(4) 1.0142(3)
C43 C 0.9726(2) 1.0297(5) 1.1098(4)
H39 H 0.9941(2) 1.0719(5) 1.1219(4)
C44 C 0.9800(3) 0.9630(6) 1.1559(4)
H40 H 1.0071(3) 0.9595(6) 1.1994(4)
C45 C 0.9488(3) 0.9029(6) 1.1390(4)
H41 H 0.9541(3) 0.8588(6) 1.1710(4)
C46 C 0.9089(2) 0.9066(4) 1.0742(4)
H42 H 0.8874(2) 0.8647(4) 1.0627(4)
C47 C 1.00310 1.59010 0.59060
C48 C 1.00050 1.66950 0.61710
H43 H 1.02600 1.69680 0.65390
C49 C 0.96030 1.70850 0.58920
H44 H 0.95860 1.76220 0.60710
C50 C 0.92260 1.66820 0.53490
H45 H 0.89540 1.69460 0.51600
C51 C 0.92520 1.58880 0.50840
H46 H 0.89970 1.56150 0.47160
C52 C 0.96540 1.54980 0.53630
H47 H 0.96710 1.49610 0.51840
C53 C 1.04120 1.52730 0.61470
H48 H 1.03100 1.47740 0.58330
H49 H 1.05290 1.50720 0.66170
H50 H 1.06380 1.55750 0.61420
C54 C 0.88280 1.47270 0.63950
C55 C 0.88190 1.41710 0.59160
H51 H 0.85510 1.39760 0.55230
C56 C 0.92060 1.39050 0.60180
H52 H 0.92000 1.35290 0.56940
C57 C 0.96020 1.41940 0.66000
H53 H 0.98630 1.40140 0.66690
C58 C 0.96110 1.47490 0.70790
H54 H 0.98790 1.49440 0.74720
C59 C 0.92240 1.50150 0.69770
H55 H 0.92310 1.53910 0.73000
C60 C 0.84030 1.49300 0.63300
H56 H 0.84660 1.53170 0.67070
H57 H 0.82780 1.43890 0.63580
H58 H 0.81980 1.52110 0.58850
B1 B 0.8361(4) 0.6037(5) 0.8107(6)
F1 F 0.8475(2) 0.5733(4) 0.7688(4)
F2 F 0.8615(2) 0.5662(3) 0.8757(3)
F3 F 0.84096(14) 0.6946(2) 0.8172(2)
F4 F 0.79295(15) 0.5829(3) 0.7811(2)
H54F H 1.01210 1.49440 0.75280
C58F C 1.03890 1.47490 0.79210
C57F C 1.03980 1.41940 0.84000
C56F C 1.07940 1.39050 0.89820
C55F C 1.11810 1.41710 0.90840
C54F C 1.11720 1.47270 0.86050
C59F C 1.07760 1.50150 0.80230
H55F H 1.07690 1.53910 0.77000
C60F C 1.15970 1.49300 0.86700
H56F H 1.15340 1.53170 0.82930
H57F H 1.17220 1.43890 0.86420
H58F H 1.18020 1.52110 0.91150
H51F H 1.14490 1.39760 0.94770
H52F H 1.08000 1.35290 0.93060
H53F H 1.01370 1.40140 0.83310
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Ir1 H1 1.520 1_555 1_555
H2 Ir1 1.517 1_555 1_555
S1 Ir1 2.438 1_555 1_555
S2 Ir1 2.447 1_555 1_555
P1 Ir1 2.316 1_555 1_555
P2 Ir1 2.315 1_555 1_555
N1 H3 0.872 1_555 1_555
N2 H4 0.869 1_555 1_555
C1 S1 1.701 1_555 1_555
C2 C1 1.400 1_555 1_555
H5 C2 0.941 1_555 1_555
C3 C2 1.338 1_555 1_555
H6 C3 0.940 1_555 1_555
C4 C3 1.390 1_555 1_555
H7 C4 0.939 1_555 1_555
C5 N1 1.358 1_555 1_555
H8 C5 0.941 1_555 1_555
C6 S2 1.696 1_555 1_555
C7 C6 1.391 1_555 1_555
H9 C7 0.938 1_555 1_555
C8 C7 1.376 1_555 1_555
H10 C8 0.940 1_555 1_555
C9 C8 1.392 1_555 1_555
H11 C9 0.939 1_555 1_555
C10 N2 1.357 1_555 1_555
H12 C10 0.942 1_555 1_555
C11 P1 1.848 1_555 1_555
C12 C11 1.350 1_555 1_555
H13 C12 0.942 1_555 1_555
C13 C12 1.388 1_555 1_555
H14 C13 0.940 1_555 1_555
C14 C13 1.359 1_555 1_555
H15 C14 0.941 1_555 1_555
C15 C14 1.379 1_555 1_555
H16 C15 0.941 1_555 1_555
C16 C11 1.394 1_555 1_555
H17 C16 0.940 1_555 1_555
C17 P1 1.832 1_555 1_555
C18 C17 1.408 1_555 1_555
H18 C18 0.939 1_555 1_555
C19 C18 1.372 1_555 1_555
H19 C19 0.938 1_555 1_555
C20 C19 1.400 1_555 1_555
H20 C20 0.940 1_555 1_555
C21 C20 1.337 1_555 1_555
H21 C21 0.942 1_555 1_555
C22 C17 1.395 1_555 1_555
H22 C22 0.938 1_555 1_555
C23 P1 1.844 1_555 1_555
C24 C23 1.390 1_555 1_555
H23 C24 0.940 1_555 1_555
C25 C24 1.364 1_555 1_555
H24 C25 0.942 1_555 1_555
C26 C25 1.370 1_555 1_555
H25 C26 0.942 1_555 1_555
C27 C26 1.403 1_555 1_555
H26 C27 0.941 1_555 1_555
C28 C23 1.394 1_555 1_555
H27 C28 0.940 1_555 1_555
C29 P2 1.848 1_555 1_555
C30 C29 1.353 1_555 1_555
H28 C30 0.939 1_555 1_555
C31 C30 1.367 1_555 1_555
H29 C31 0.941 1_555 1_555
C32 C31 1.351 1_555 1_555
H30 C32 0.941 1_555 1_555
C33 C32 1.356 1_555 1_555
H31 C33 0.941 1_555 1_555
C34 C29 1.368 1_555 1_555
H32 C34 0.940 1_555 1_555
C35 P2 1.838 1_555 1_555
C36 C35 1.402 1_555 1_555
H33 C36 0.940 1_555 1_555
C37 C36 1.350 1_555 1_555
H34 C37 0.940 1_555 1_555
C38 C37 1.370 1_555 1_555
H35 C38 0.940 1_555 1_555
C39 C38 1.373 1_555 1_555
H36 C39 0.940 1_555 1_555
C40 C35 1.376 1_555 1_555
H37 C40 0.941 1_555 1_555
C41 P2 1.838 1_555 1_555
C42 C41 1.386 1_555 1_555
H38 C42 0.940 1_555 1_555
C43 C42 1.380 1_555 1_555
H39 C43 0.941 1_555 1_555
C44 C43 1.391 1_555 1_555
H40 C44 0.940 1_555 1_555
C45 C44 1.356 1_555 1_555
H41 C45 0.940 1_555 1_555
C46 C41 1.384 1_555 1_555
H42 C46 0.940 1_555 1_555
C47 C48 1.391 1_555 1_555
C48 H43 0.941 1_555 1_555
C49 C48 1.388 1_555 1_555
H44 C49 0.940 1_555 1_555
C50 C49 1.389 1_555 1_555
H45 C50 0.939 1_555 1_555
C51 C50 1.391 1_555 1_555
H46 C51 0.941 1_555 1_555
C52 C47 1.389 1_555 1_555
H47 C52 0.940 1_555 1_555
C53 C47 1.535 1_555 1_555
H48 C53 0.972 1_555 1_555
H49 C53 0.970 1_555 1_555
H50 C53 0.971 1_555 1_555
C54 C55 1.391 1_555 1_555
C55 H51 0.940 1_555 1_555
C56 C55 1.391 1_555 1_555
H52 C56 0.941 1_555 1_555
C57 C56 1.390 1_555 1_555
H53 C57 0.938 1_555 1_555
C58 C57 1.390 1_555 1_555
H54 C58 0.940 1_555 1_555
C59 C54 1.390 1_555 1_555
H55 C59 0.937 1_555 1_555
C60 C54 1.544 1_555 1_555
H56 C60 0.971 1_555 1_555
H57 C60 0.971 1_555 1_555
H58 C60 0.969 1_555 1_555
B1 F1 1.357 1_555 1_555
F2 B1 1.372 1_555 1_555
F3 B1 1.398 1_555 1_555
F4 B1 1.384 1_555 1_555
H54F C58F 0.940 1_555 1_555
C58F C57F 1.390 1_555 1_555
C57F C56F 1.390 1_555 1_555
C56F C55F 1.391 1_555 1_555
C55F C54F 1.391 1_555 1_555
C54F C59F 1.390 1_555 1_555
C59F C58F 1.391 1_555 1_555
H55F C59F 0.937 1_555 1_555
C60F C54F 1.544 1_555 1_555
H56F C60F 0.971 1_555 1_555
H57F C60F 0.971 1_555 1_555
H58F C60F 0.969 1_555 1_555
H51F C55F 0.940 1_555 1_555
H52F C56F 0.941 1_555 1_555
H53F C57F 0.938 1_555 1_555
N1 C1 1.341 1_555 1_555
N2 C6 1.356 1_555 1_555
C4 C5 1.332 1_555 1_555
C9 C10 1.351 1_555 1_555
C15 C16 1.374 1_555 1_555
C21 C22 1.373 1_555 1_555
C27 C28 1.363 1_555 1_555
C33 C34 1.380 1_555 1_555
C39 C40 1.395 1_555 1_555
C45 C46 1.391 1_555 1_555
C51 C52 1.388 1_555 1_555
C58 C59 1.391 1_555 1_555
#END

data_CSD_CIF_LUGJOM
_audit_creation_date 2003-01-08
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD LUGJOM
_database_code_depnum_ccdc_archive 'CCDC 188056'
_chemical_formula_sum 'C62 H95 B1 N6 O3 P2 Si4 Ta2'
_chemical_formula_moiety
;
C50 H71 B1 N6 P2 Si4 Ta2,3(C4 H8 O1)
;
_journal_coden_Cambridge 179
_journal_volume 41
_journal_year 2002
_journal_page_first 3709
_journal_name_full 'Angew.Chem.,Int.Ed. '
loop_
_publ_author_name
"M.D.Fryzuk"
"B.A.MacKay"
"S.A.Johnson"
"B.O.Patrick"
_chemical_name_systematic
;
(μ₂-Nitrido)-(μ₂-phenyl-((dimethyl(N-phenylamino)silylmethyl)-dimethyl(a
mino)silylmethyl)phosphine)-(phenyl-bis(dimethyl(N-phenylamino)-silylmethyl)ph
osphine)-(9-borabicyclo(3.3.1)non-9-ylimido)-di-tantalum tetrahydrofuran 
solvate
;
_cell_volume  13773.641
_exptl_crystal_colour 'yellow'
_exptl_crystal_density_diffrn 1.465
_diffrn_ambient_temperature 198
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.0405
_refine_ls_wR_factor_gt 0.0405
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'C 2/c'
_symmetry_Int_Tables_number 15
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2+x,1/2+y,z
3 -x,y,1/2-z
4 1/2-x,1/2+y,1/2-z
5 -x,-y,-z
6 -1/2-x,-1/2-y,-z
7 x,-y,-1/2+z
8 -1/2+x,-1/2-y,-1/2+z
_cell_length_a 36.216(2)
_cell_length_b 19.7040(11)
_cell_length_c 25.599(2)
_cell_angle_alpha 90
_cell_angle_beta 131.062(1)
_cell_angle_gamma 90
_cell_formula_units_Z 8
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
B 0.83
N 0.68
O 0.68
P 1.05
Si 1.20
Ta 1.24
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Ta1 Ta 0.751381(8) 0.035311(11) 0.201548(11)
Ta2 Ta 0.736224(8) 0.009666(11) 0.076385(11)
P1 P 0.75687(6) 0.16721(7) 0.22994(8)
P2 P 0.76731(6) -0.08397(8) 0.03681(8)
Si1 Si 0.68521(7) 0.15911(8) 0.07898(9)
Si2 Si 0.84892(7) 0.11043(9) 0.35803(9)
Si3 Si 0.66636(7) -0.12540(9) -0.02973(9)
Si4 Si 0.78737(7) 0.04985(9) 0.00656(9)
N1 N 0.7027(2) 0.0052(2) 0.1991(3)
N2 N 0.71503(17) 0.0825(2) 0.1042(2)
N3 N 0.76709(19) -0.0313(2) 0.1599(3)
N4 N 0.81683(19) 0.0424(2) 0.3015(3)
N5 N 0.78033(18) 0.0647(2) 0.0666(3)
N6 N 0.67419(18) -0.0390(2) -0.0081(2)
C1 C 0.6208(2) 0.0105(3) 0.1792(4)
H1 H 0.62700 0.06060 0.18440
C2 C 0.6516(3) -0.1061(3) 0.1743(3)
H2 H 0.67690 -0.12900 0.17570
C3 C 0.5711(3) -0.0038(4) 0.1083(4)
H3 H 0.54540 0.01550 0.10730
H4 H 0.56950 0.02060 0.07300
C4 C 0.5592(3) -0.0780(4) 0.0874(4)
H5 H 0.53100 -0.08060 0.03700
H6 H 0.54890 -0.09890 0.11130
C5 C 0.6013(3) -0.1195(4) 0.1039(4)
H7 H 0.60300 -0.11060 0.06750
H8 H 0.59350 -0.16830 0.10130
C6 C 0.6265(3) -0.0157(4) 0.2407(4)
H9 H 0.65780 0.00170 0.28390
H10 H 0.59980 0.00380 0.23730
C7 C 0.6258(3) -0.0931(4) 0.2468(4)
H11 H 0.59150 -0.10940 0.21240
H12 H 0.63790 -0.10450 0.29350
C8 C 0.6572(3) -0.1306(4) 0.2353(4)
H13 H 0.69200 -0.12620 0.27790
H14 H 0.64880 -0.17950 0.22880
C9 C 0.7320(3) 0.2172(3) 0.1535(3)
H15 H 0.75800 0.22960 0.15230
H16 H 0.71640 0.25920 0.15210
C10 C 0.8210(2) 0.1859(3) 0.2984(3)
H17 H 0.82510 0.22720 0.32380
H18 H 0.83690 0.19350 0.27900
C11 C 0.6309(3) 0.1545(4) 0.0716(4)
H19 H 0.60860 0.11940 0.03790
H20 H 0.61410 0.19840 0.05600
H21 H 0.64130 0.14330 0.11680
C12 C 0.6675(3) 0.1899(4) -0.0035(4)
H22 H 0.69610 0.18830 -0.00010
H23 H 0.65560 0.23660 -0.01210
H24 H 0.64160 0.16080 -0.04170
C13 C 0.8399(3) 0.1179(4) 0.4215(4)
H25 H 0.80490 0.12290 0.39660
H26 H 0.85760 0.15770 0.45100
H27 H 0.85240 0.07700 0.45040
C14 C 0.9160(3) 0.1054(4) 0.4081(4)
H28 H 0.92970 0.06640 0.43960
H29 H 0.93180 0.14720 0.43500
H30 H 0.92190 0.10010 0.37610
C15 C 0.7280(2) 0.1980(3) 0.2627(3)
C16 C 0.7068(3) 0.1525(3) 0.2776(3)
H31 H 0.70610 0.10550 0.26890
C17 C 0.6866(3) 0.1751(3) 0.3052(4)
H32 H 0.67220 0.14360 0.31530
C18 C 0.6873(3) 0.2431(3) 0.3179(4)
H33 H 0.67350 0.25830 0.33710
C19 C 0.7076(3) 0.2892(3) 0.3029(4)
H34 H 0.70770 0.33610 0.31140
C20 C 0.7282(3) 0.2670(3) 0.2754(4)
H35 H 0.74240 0.29880 0.26520
C21 C 0.8377(2) -0.0228(3) 0.3327(3)
C22 C 0.8717(3) -0.0516(4) 0.3303(4)
H36 H 0.88070 -0.02850 0.30750
C23 C 0.8923(4) -0.1140(5) 0.3613(6)
H37 H 0.91600 -0.13320 0.36060
C24 C 0.8786(4) -0.1482(4) 0.3931(5)
H38 H 0.89260 -0.19130 0.41370
C25 C 0.8450(4) -0.1205(4) 0.3952(4)
H39 H 0.83610 -0.14380 0.41800
C26 C 0.8241(3) -0.0585(4) 0.3640(4)
H40 H 0.80000 -0.04000 0.36420
C27 C 0.7606(2) -0.0376(3) -0.0295(3)
H41 H 0.72560 -0.03410 -0.07170
H42 H 0.77820 -0.06100 -0.04180
C28 C 0.7261(2) -0.1567(3) -0.0026(4)
H43 H 0.73940 -0.19430 0.03110
H44 H 0.72120 -0.17300 -0.04330
C29 C 0.6166(3) -0.1368(4) -0.1247(4)
H45 H 0.58580 -0.11910 -0.13900
H46 H 0.61280 -0.18510 -0.13620
H47 H 0.62480 -0.11210 -0.14910
C30 C 0.6533(3) -0.1750(4) 0.0179(5)
H48 H 0.67980 -0.16830 0.06780
H49 H 0.65090 -0.22330 0.00680
H50 H 0.62230 -0.15970 0.00440
C31 C 0.8532(3) 0.0507(4) 0.0500(4)
H51 H 0.86730 0.09500 0.07180
H52 H 0.85670 0.04240 0.01560
H53 H 0.87040 0.01510 0.08540
C32 C 0.7537(3) 0.1118(4) -0.0667(4)
H54 H 0.71930 0.11380 -0.08770
H55 H 0.75560 0.09730 -0.10160
H56 H 0.76860 0.15680 -0.04930
C33 C 0.8122(2) 0.1169(3) 0.1164(3)
C34 C 0.8064(3) 0.1841(3) 0.0959(4)
H57 H 0.77970 0.19660 0.04930
C35 C 0.8392(3) 0.2332(3) 0.1428(4)
H58 H 0.83480 0.27890 0.12790
C36 C 0.8777(3) 0.2171(4) 0.2100(4)
H59 H 0.90010 0.25100 0.24190
C37 C 0.8835(3) 0.1499(4) 0.2310(4)
H60 H 0.91010 0.13800 0.27780
C38 C 0.8509(2) 0.1002(3) 0.1847(3)
H61 H 0.85530 0.05470 0.19990
C39 C 0.8298(2) -0.1161(3) 0.0948(3)
C40 C 0.8580(2) -0.1062(3) 0.1659(3)
H62 H 0.84520 -0.08160 0.18280
C41 C 0.9049(3) -0.1327(4) 0.2115(4)
H63 H 0.92400 -0.12710 0.26000
C42 C 0.9239(3) -0.1671(4) 0.1873(5)
H64 H 0.95640 -0.18420 0.21920
C43 C 0.8963(3) -0.1772(4) 0.1169(5)
H65 H 0.90960 -0.20150 0.10040
C44 C 0.8493(3) -0.1515(3) 0.0710(4)
H66 H 0.83020 -0.15800 0.02260
C45 C 0.6294(2) -0.0016(3) -0.0496(3)
C46 C 0.6140(3) 0.0306(4) -0.1084(4)
H67 H 0.63440 0.03070 -0.11960
C47 C 0.5692(5) 0.0630(7) -0.1516(5)
H68 H 0.55890 0.08490 -0.19240
C48 C 0.5393(4) 0.0638(7) -0.1361(7)
H69 H 0.50830 0.08560 -0.16610
C49 C 0.5551(4) 0.0323(7) -0.0756(7)
H70 H 0.53510 0.03260 -0.06380
C50 C 0.5998(3) 0.0008(4) -0.0334(5)
H71 H 0.61070 -0.02000 0.00820
B1 B 0.6623(3) -0.0267(3) 0.1846(4)
O1 O 1.0051(7) 0.0008(9) 0.4134(10)
C51 C 1.0318(6) -0.0473(9) 0.4030(8)
H72 H 1.06760 -0.04260 0.44120
H73 H 1.02240 -0.09460 0.40230
C52 C 1.0185(5) -0.0307(6) 0.3366(7)
H74 H 1.04690 -0.01090 0.34420
H75 H 1.00770 -0.07180 0.30760
C53 C 0.9787(4) 0.0186(6) 0.3032(6)
H76 H 0.98970 0.06360 0.30090
H77 H 0.95050 0.00380 0.25550
C54 C 0.9656(4) 0.0221(6) 0.3419(6)
H78 H 0.93660 -0.00720 0.32100
H79 H 0.95610 0.06940 0.34160
O2 O 0.5344(10) 0.2028(14) 0.1034(14)
C55 C 0.5379(10) 0.1649(14) 0.1588(14)
H80 H 0.52660 0.11750 0.14360
H81 H 0.57240 0.16370 0.20260
C56 C 0.5103(10) 0.1957(13) 0.1694(14)
H82 H 0.48360 0.16530 0.15630
H83 H 0.53050 0.20800 0.21890
C57 C 0.4922(6) 0.2502(8) 0.1310(8)
H84 H 0.51090 0.29000 0.16100
H85 H 0.45790 0.25570 0.11090
C58 C 0.4930(7) 0.2501(10) 0.0802(10)
H86 H 0.49910 0.29650 0.07230
H87 H 0.46150 0.23360 0.03670
O3 O 1.0489(7) 0.1941(10) 0.4120(11)
C59 C 1.0174(12) 0.1996(17) 0.4305(17)
H88 H 0.99290 0.16280 0.41100
H89 H 1.03620 0.20500 0.48080
C60 C 0.9970(8) 0.2640(11) 0.3912(11)
H90 H 0.96420 0.26780 0.37680
H91 H 1.01720 0.30010 0.42610
C61 C 0.9917(6) 0.2811(8) 0.3434(8)
H92 H 1.00250 0.32860 0.34860
H93 H 0.95690 0.27720 0.30060
C62 C 1.0244(10) 0.2313(13) 0.3415(14)
H94 H 1.04860 0.25550 0.34210
H95 H 1.00470 0.20010 0.30140
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Ta1 P1 2.671 1_555 1_555
Ta2 P2 2.683 1_555 1_555
P1 C9 1.815 1_555 1_555
P2 C27 1.798 1_555 1_555
Si1 N2 1.716 1_555 1_555
Si2 N4 1.741 1_555 1_555
Si3 N6 1.755 1_555 1_555
Si4 N5 1.740 1_555 1_555
N1 Ta1 1.822 1_555 1_555
N2 Ta1 2.121 1_555 1_555
N3 Ta1 1.995 1_555 1_555
N4 Ta1 2.054 1_555 1_555
N5 Ta2 2.077 1_555 1_555
N6 Ta2 2.064 1_555 1_555
C1 H1 1.002 1_555 1_555
C2 H2 1.001 1_555 1_555
C3 C1 1.524 1_555 1_555
H3 C3 0.990 1_555 1_555
H4 C3 0.991 1_555 1_555
C4 C3 1.519 1_555 1_555
H5 C4 0.990 1_555 1_555
H6 C4 0.991 1_555 1_555
C5 C2 1.524 1_555 1_555
H7 C5 0.989 1_555 1_555
H8 C5 0.992 1_555 1_555
C6 C1 1.536 1_555 1_555
H9 C6 0.989 1_555 1_555
H10 C6 0.990 1_555 1_555
C7 C6 1.535 1_555 1_555
H11 C7 0.992 1_555 1_555
H12 C7 0.992 1_555 1_555
C8 C2 1.515 1_555 1_555
H13 C8 0.990 1_555 1_555
H14 C8 0.991 1_555 1_555
C9 Si1 1.890 1_555 1_555
H15 C9 0.993 1_555 1_555
H16 C9 0.989 1_555 1_555
C10 P1 1.804 1_555 1_555
H17 C10 0.990 1_555 1_555
H18 C10 0.988 1_555 1_555
C11 Si1 1.851 1_555 1_555
H19 C11 0.980 1_555 1_555
H20 C11 0.979 1_555 1_555
H21 C11 0.978 1_555 1_555
C12 Si1 1.860 1_555 1_555
H22 C12 0.981 1_555 1_555
H23 C12 0.978 1_555 1_555
H24 C12 0.980 1_555 1_555
C13 Si2 1.862 1_555 1_555
H25 C13 0.980 1_555 1_555
H26 C13 0.980 1_555 1_555
H27 C13 0.981 1_555 1_555
C14 Si2 1.861 1_555 1_555
H28 C14 0.980 1_555 1_555
H29 C14 0.981 1_555 1_555
H30 C14 0.979 1_555 1_555
C15 P1 1.821 1_555 1_555
C16 C15 1.387 1_555 1_555
H31 C16 0.949 1_555 1_555
C17 C16 1.383 1_555 1_555
H32 C17 0.949 1_555 1_555
C18 C17 1.375 1_555 1_555
H33 C18 0.951 1_555 1_555
C19 C18 1.373 1_555 1_555
H34 C19 0.949 1_555 1_555
C20 C15 1.397 1_555 1_555
H35 C20 0.950 1_555 1_555
C21 N4 1.438 1_555 1_555
C22 C21 1.393 1_555 1_555
H36 C22 0.951 1_555 1_555
C23 C22 1.386 1_555 1_555
H37 C23 0.949 1_555 1_555
C24 C23 1.376 1_555 1_555
H38 C24 0.951 1_555 1_555
C25 C24 1.367 1_555 1_555
H39 C25 0.950 1_555 1_555
C26 C21 1.378 1_555 1_555
H40 C26 0.949 1_555 1_555
C27 Si4 1.894 1_555 1_555
H41 C27 0.990 1_555 1_555
H42 C27 0.991 1_555 1_555
C28 P2 1.822 1_555 1_555
H43 C28 0.990 1_555 1_555
H44 C28 0.989 1_555 1_555
C29 Si3 1.858 1_555 1_555
H45 C29 0.982 1_555 1_555
H46 C29 0.979 1_555 1_555
H47 C29 0.979 1_555 1_555
C30 Si3 1.850 1_555 1_555
H48 C30 0.980 1_555 1_555
H49 C30 0.981 1_555 1_555
H50 C30 0.980 1_555 1_555
C31 Si4 1.854 1_555 1_555
H51 C31 0.980 1_555 1_555
H52 C31 0.982 1_555 1_555
H53 C31 0.980 1_555 1_555
C32 Si4 1.868 1_555 1_555
H54 C32 0.981 1_555 1_555
H55 C32 0.982 1_555 1_555
H56 C32 0.980 1_555 1_555
C33 N5 1.443 1_555 1_555
C34 C33 1.389 1_555 1_555
H57 C34 0.950 1_555 1_555
C35 C34 1.384 1_555 1_555
H58 C35 0.950 1_555 1_555
C36 C35 1.361 1_555 1_555
H59 C36 0.949 1_555 1_555
C37 C36 1.392 1_555 1_555
H60 C37 0.950 1_555 1_555
C38 C33 1.382 1_555 1_555
H61 C38 0.948 1_555 1_555
C39 P2 1.820 1_555 1_555
C40 C39 1.397 1_555 1_555
H62 C40 0.949 1_555 1_555
C41 C40 1.384 1_555 1_555
H63 C41 0.951 1_555 1_555
C42 C41 1.370 1_555 1_555
H64 C42 0.950 1_555 1_555
C43 C42 1.386 1_555 1_555
H65 C43 0.952 1_555 1_555
C44 C39 1.386 1_555 1_555
H66 C44 0.951 1_555 1_555
C45 N6 1.428 1_555 1_555
C46 C45 1.370 1_555 1_555
H67 C46 0.952 1_555 1_555
C47 C46 1.380 1_555 1_555
H68 C47 0.951 1_555 1_555
C48 C47 1.376 1_555 1_555
H69 C48 0.950 1_555 1_555
C49 C48 1.395 1_555 1_555
H70 C49 0.950 1_555 1_555
C50 C45 1.381 1_555 1_555
H71 C50 0.952 1_555 1_555
B1 N1 1.400 1_555 1_555
O1 C51 1.497 1_555 1_555
C51 H72 0.990 1_555 1_555
H73 C51 0.988 1_555 1_555
C52 C51 1.467 1_555 1_555
H74 C52 0.992 1_555 1_555
H75 C52 0.989 1_555 1_555
C53 C52 1.461 1_555 1_555
H76 C53 0.990 1_555 1_555
H77 C53 0.990 1_555 1_555
C54 O1 1.460 1_555 1_555
H78 C54 0.992 1_555 1_555
H79 C54 0.992 1_555 1_555
O2 C55 1.533 1_555 1_555
C55 H80 0.991 1_555 1_555
H81 C55 0.989 1_555 1_555
C56 C55 1.341 1_555 1_555
H82 C56 0.990 1_555 1_555
H83 C56 0.991 1_555 1_555
C57 C56 1.305 1_555 1_555
H84 C57 0.990 1_555 1_555
H85 C57 0.990 1_555 1_555
C58 O2 1.516 1_555 1_555
H86 C58 0.992 1_555 1_555
H87 C58 0.989 1_555 1_555
O3 C59 1.499 1_555 1_555
C59 H88 0.990 1_555 1_555
H89 C59 0.991 1_555 1_555
C60 C59 1.480 1_555 1_555
H90 C60 0.989 1_555 1_555
H91 C60 0.990 1_555 1_555
C61 C60 1.157 1_555 1_555
H92 C61 0.989 1_555 1_555
H93 C61 0.990 1_555 1_555
C62 O3 1.574 1_555 1_555
H94 C62 0.989 1_555 1_555
H95 C62 0.989 1_555 1_555
Ta2 N2 1.968 1_555 1_555
Ta2 N3 1.825 1_555 1_555
Si2 C10 1.880 1_555 1_555
Si3 C28 1.889 1_555 1_555
C1 B1 1.594 1_555 1_555
C2 B1 1.592 1_555 1_555
C4 C5 1.525 1_555 1_555
C7 C8 1.538 1_555 1_555
C19 C20 1.391 1_555 1_555
C25 C26 1.382 1_555 1_555
C37 C38 1.385 1_555 1_555
C43 C44 1.381 1_555 1_555
C49 C50 1.369 1_555 1_555
C53 C54 1.352 1_555 1_555
C57 C58 1.320 1_555 1_555
C61 C62 1.563 1_555 1_555
#END

data_CSD_CIF_LUGXIU
_audit_creation_date 2003-01-08
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD LUGXIU
_database_code_depnum_ccdc_archive 'CCDC 179323'
_chemical_formula_sum 'C103 H102 Cl4 O1 P4 Pt3'
_chemical_formula_moiety
;
C102 H98 Cl4 P4 Pt3,C1 H4 O1
;
_journal_coden_Cambridge 1290
_journal_year 2002
_journal_page_first 2603
_journal_name_full 'Eur.J.Inorg.Chem. '
loop_
_publ_author_name
"H.Brunner"
"S.Dormeier"
"I.Grau"
"M.Zabel"
_chemical_name_systematic
;
(SP,SP)-bis[μ₂-P,P,P'-tris((+)-9-Phenyldeltacyclan-8-yl)-1,2-bis(phosph
anyl)benzene]-bis(μ₂-chloro)-dichloro-tri-platinum methanol solvate
;
_chemical_melting_point 523.15
_cell_volume   9410.739
_exptl_crystal_colour 'yellow'
_exptl_crystal_density_diffrn 1.558
_exptl_special_details
;
Melts above 523.15K

;
_exptl_crystal_description 'plate'
_diffrn_ambient_temperature 173
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.0427
_refine_ls_wR_factor_gt 0.0427
_symmetry_cell_setting orthorhombic
_symmetry_space_group_name_H-M 'P 2 21 21'
_symmetry_Int_Tables_number 18
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 x,-y,-z
3 -x,1/2+y,1/2-z
4 -x,1/2-y,1/2+z
_cell_length_a 16.6511(9)
_cell_length_b 21.5999(14)
_cell_length_c 26.1655(17)
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
Cl 0.99
O 0.68
P 1.05
Pt 1.36
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Pt1 Pt 0.26638(2) 0.91154(2) 0.25212(2)
Pt2 Pt 0.44020(2) 0.85621(2) 0.25799(1)
Pt3 Pt 0.62960(2) 0.82046(2) 0.25644(2)
Cl1 Cl 0.23659(16) 1.00926(13) 0.21426(12)
Cl2 Cl 0.38840(11) 0.9607(1) 0.29307(8)
Cl3 Cl 0.56330(12) 0.91917(10) 0.23043(8)
Cl4 Cl 0.74429(16) 0.87857(14) 0.28127(12)
P1 P 0.16893(14) 0.85539(14) 0.21846(10)
P2 P 0.31789(15) 0.82463(14) 0.28507(10)
P3 P 0.51600(14) 0.77810(13) 0.22825(9)
P4 P 0.66044(15) 0.73041(13) 0.29032(10)
C1 C 0.0647(5) 0.8783(5) 0.2326(4)
C2 C 0.0441(7) 0.8908(6) 0.2890(4)
C3 C -0.0436(7) 0.8933(6) 0.2966(5)
C4 C -0.0691(7) 0.9536(6) 0.2704(5)
C5 C 0.0060(6) 0.9778(4) 0.2516(7)
C6 C 0.0411(6) 0.9391(6) 0.2060(4)
C7 C 0.0584(8) 0.9611(6) 0.2967(5)
C8 C 0.0130(8) 0.9781(8) 0.3431(6)
C9 C -0.0684(8) 0.9492(7) 0.3255(5)
C10 C -0.0125(7) 0.9339(6) 0.1580(5)
C11 C -0.0725(8) 0.8927(7) 0.1540(6)
C12 C -0.1157(11) 0.8872(9) 0.1105(9)
C13 C -0.1045(12) 0.9209(12) 0.0700(9)
C14 C -0.0483(14) 0.9649(12) 0.0742(7)
C15 C 0.0012(9) 0.9717(8) 0.1170(6)
C16 C 0.1712(6) 0.8485(5) 0.1477(4)
C17 C 0.2004(6) 0.9048(6) 0.1182(4)
C18 C 0.1771(8) 0.9013(7) 0.0633(5)
C19 C 0.2305(8) 0.8486(8) 0.0422(5)
C20 C 0.2806(7) 0.8302(7) 0.0880(4)
C21 C 0.2305(8) 0.7967(7) 0.1285(4)
C22 C 0.2907(8) 0.8956(8) 0.1104(4)
C23 C 0.3149(9) 0.9363(9) 0.0666(5)
C24 C 0.2479(10) 0.9156(8) 0.0303(5)
C25 C 0.1976(10) 0.735(1) 0.1149(6)
C26 C 0.1266(13) 0.7318(10) 0.0885(8)
C27 C 0.0947(15) 0.6717(14) 0.0776(10)
C28 C 0.137(2) 0.6188(14) 0.0929(13)
C29 C 0.2084(19) 0.6242(11) 0.1143(11)
C30 C 0.2374(12) 0.6799(8) 0.1256(6)
C31 C 0.1816(5) 0.7775(5) 0.2400(4)
C32 C 0.1266(6) 0.7287(5) 0.2289(4)
C33 C 0.1440(6) 0.6686(5) 0.2402(5)
C34 C 0.2152(6) 0.6526(5) 0.2643(4)
C35 C 0.2699(6) 0.6995(5) 0.2769(4)
C36 C 0.2545(6) 0.7591(5) 0.2640(4)
C37 C 0.3137(6) 0.8128(6) 0.3553(4)
C38 C 0.3469(8) 0.8600(8) 0.3896(5)
C39 C 0.3587(10) 0.8328(11) 0.4434(5)
C40 C 0.2753(9) 0.8294(9) 0.4652(4)
C41 C 0.2220(8) 0.8501(7) 0.4200(5)
C42 C 0.2256(7) 0.8038(7) 0.3748(4)
C43 C 0.2754(10) 0.9037(9) 0.4030(6)
C44 C 0.2981(16) 0.9350(13) 0.4523(8)
C45 C 0.3249(13) 0.8804(14) 0.4798(7)
C46 C 0.1999(8) 0.7379(7) 0.3875(5)
C47 C 0.2471(9) 0.6985(7) 0.4143(6)
C48 C 0.2203(14) 0.6379(10) 0.4236(9)
C49 C 0.1479(19) 0.6180(12) 0.4054(12)
C50 C 0.1009(13) 0.6562(11) 0.3785(9)
C51 C 0.1257(8) 0.7159(8) 0.3713(6)
C52 C 0.5104(6) 0.7688(6) 0.1559(4)
C53 C 0.5383(6) 0.8267(7) 0.1255(4)
C54 C 0.5150(7) 0.8171(7) 0.0700(4)
C55 C 0.5667(8) 0.7659(8) 0.0502(5)
C56 C 0.6166(8) 0.7489(8) 0.0957(5)
C57 C 0.5653(8) 0.7155(7) 0.1374(4)
C58 C 0.6279(8) 0.8135(9) 0.1178(5)
C59 C 0.6514(8) 0.8572(10) 0.0719(5)
C60 C 0.5846(8) 0.8310(9) 0.0368(5)
C61 C 0.5258(10) 0.6580(8) 0.1193(5)
C62 C 0.5613(12) 0.6017(8) 0.1285(6)
C63 C 0.5288(14) 0.5481(10) 0.1102(8)
C64 C 0.4696(19) 0.5493(11) 0.0817(8)
C65 C 0.4231(12) 0.6037(9) 0.0737(6)
C66 C 0.4540(9) 0.6569(8) 0.0921(5)
C67 C 0.5121(5) 0.6983(4) 0.2490(4)
C68 C 0.4509(5) 0.6587(5) 0.2389(4)
C69 C 0.4539(6) 0.5964(5) 0.2532(5)
C70 C 0.5206(6) 0.5744(5) 0.2781(5)
C71 C 0.5845(6) 0.6134(5) 0.2888(4)
C72 C 0.5813(6) 0.6754(6) 0.2743(4)
C73 C 0.7567(6) 0.6930(5) 0.2753(4)
C74 C 0.7791(8) 0.6859(6) 0.2166(4)
C75 C 0.8367(7) 0.6353(6) 0.2110(5)
C76 C 0.9131(6) 0.6581(5) 0.2372(5)
C77 C 0.8904(5) 0.7243(5) 0.2536(5)
C78 C 0.8318(6) 0.7245(6) 0.2981(4)
C79 C 0.8364(8) 0.7403(7) 0.2067(5)
C80 C 0.8855(9) 0.7203(7) 0.1597(5)
C81 C 0.9054(8) 0.6563(6) 0.1780(5)
C82 C 0.8635(6) 0.6999(6) 0.3487(4)
C83 C 0.9038(6) 0.7411(7) 0.3809(5)
C84 C 0.9340(8) 0.7200(9) 0.4285(6)
C85 C 0.9226(7) 0.6647(8) 0.4447(5)
C86 C 0.8834(7) 0.6202(8) 0.4135(6)
C87 C 0.8527(6) 0.6393(6) 0.3647(5)
C88 C 0.6597(6) 0.7322(5) 0.3607(4)
C89 C 0.7010(6) 0.7875(6) 0.3868(4)
C90 C 0.7216(7) 0.7709(6) 0.4412(4)
C91 C 0.6402(7) 0.7688(6) 0.4681(4)
C92 C 0.5806(7) 0.7856(7) 0.4254(4)
C93 C 0.5728(6) 0.7353(6) 0.3839(4)
C94 C 0.6344(8) 0.8340(7) 0.3995(4)
C95 C 0.6686(9) 0.8751(7) 0.4425(5)
C96 C 0.6965(7) 0.8225(7) 0.4758(5)
C97 C 0.5390(6) 0.6739(7) 0.4017(4)
C98 C 0.4623(8) 0.6566(8) 0.3857(5)
C99 C 0.4301(9) 0.5983(8) 0.3978(5)
C100 C 0.4721(10) 0.5586(8) 0.4273(6)
C101 C 0.5502(8) 0.5764(7) 0.4446(5)
C102 C 0.5822(7) 0.6327(6) 0.4319(4)
O1 O 0.2689(14) 0.4901(11) 0.3302(10)
C103 C 0.2736(7) 0.5082(6) 0.2776(7)
H1 H 0.02900 0.84560 0.22020
H2 H 0.07260 0.86420 0.31330
H3 H -0.07700 0.85600 0.29530
H4 H -0.11910 0.95700 0.25090
H5 H 0.00430 1.02240 0.24470
H6 H 0.09110 0.95940 0.19540
H7 H 0.11430 0.97510 0.29520
H8 H 0.03410 0.95860 0.37370
H9 H 0.00960 1.02260 0.34800
H10 H -0.11740 0.95090 0.34620
H11 H -0.08470 0.86760 0.18180
H12 H -0.15590 0.85730 0.10950
H13 H -0.13370 0.91480 0.04010
H14 H -0.04180 0.99250 0.04720
H15 H 0.04220 1.00090 0.11760
H16 H 0.11700 0.83820 0.13590
H17 H 0.18660 0.94420 0.13440
H18 H 0.12170 0.90770 0.05180
H19 H 0.21200 0.81890 0.01640
H20 H 0.33120 0.80960 0.07930
H21 H 0.26730 0.78920 0.15700
H22 H 0.32400 0.89860 0.14120
H23 H 0.31160 0.98000 0.07490
H24 H 0.36800 0.92650 0.05360
H25 H 0.24210 0.93270 -0.00420
H26 H 0.10010 0.76740 0.07800
H27 H 0.04600 0.66770 0.06040
H28 H 0.11510 0.57970 0.08800
H29 H 0.23850 0.58900 0.12160
H30 H 0.28710 0.68220 0.14160
H31 H 0.07770 0.73810 0.21360
H32 H 0.10750 0.63780 0.23160
H33 H 0.22630 0.61150 0.27210
H34 H 0.31710 0.68960 0.29410
H35 H 0.34250 0.77420 0.36250
H36 H 0.39420 0.88140 0.37610
H37 H 0.40190 0.80390 0.45230
H38 H 0.25880 0.79710 0.48930
H39 H 0.16750 0.86250 0.42990
H40 H 0.18940 0.81920 0.34820
H41 H 0.25500 0.93020 0.37560
H42 H 0.25250 0.95470 0.46870
H43 H 0.34090 0.96490 0.44770
H44 H 0.34540 0.88370 0.51480
H45 H 0.29680 0.71140 0.42650
H46 H 0.25220 0.61090 0.44240
H47 H 0.13120 0.57760 0.41170
H48 H 0.05240 0.64240 0.36510
H49 H 0.09120 0.74320 0.35470
H50 H 0.45480 0.75920 0.14640
H51 H 0.52470 0.86700 0.14030
H52 H 0.45970 0.82280 0.05810
H53 H 0.54780 0.73540 0.02520
H54 H 0.66690 0.72770 0.08720
H55 H 0.60110 0.70430 0.16560
H56 H 0.66170 0.81650 0.14840
H57 H 0.70510 0.84950 0.05900
H58 H 0.64440 0.90080 0.07970
H59 H 0.57730 0.84640 0.00190
H60 H 0.60830 0.60000 0.14770
H61 H 0.55150 0.51030 0.11920
H62 H 0.45470 0.51320 0.06480
H63 H 0.37410 0.60260 0.05670
H64 H 0.42660 0.69370 0.08650
H65 H 0.40560 0.67340 0.22200
H66 H 0.41120 0.57010 0.24590
H67 H 0.52290 0.53310 0.28790
H68 H 0.62960 0.59820 0.30560
H69 H 0.75440 0.65110 0.28960
H70 H 0.73290 0.68380 0.19350
H71 H 0.82010 0.59190 0.21240
H72 H 0.94920 0.63130 0.25680
H73 H 0.93650 0.75210 0.25800
H74 H 0.81720 0.76790 0.30400
H75 H 0.81260 0.78180 0.20580
H76 H 0.93310 0.74560 0.15480
H77 H 0.85370 0.71990 0.12860
H78 H 0.93650 0.62720 0.15710
H79 H 0.91080 0.78220 0.37110
H80 H 0.96310 0.74740 0.44870
H81 H 0.94020 0.65360 0.47720
H82 H 0.87770 0.57950 0.42450
H83 H 0.82580 0.61110 0.34400
H84 H 0.68530 0.69420 0.37310
H85 H 0.74580 0.80500 0.36740
H86 H 0.76540 0.74240 0.44980
H87 H 0.62760 0.73910 0.49520
H88 H 0.52920 0.80190 0.43770
H89 H 0.53700 0.75140 0.35730
H90 H 0.61070 0.85590 0.37030
H91 H 0.62770 0.90020 0.45880
H92 H 0.71260 0.90110 0.43100
H93 H 0.72320 0.82990 0.50860
H94 H 0.43170 0.68440 0.36670
H95 H 0.37980 0.58700 0.38550
H96 H 0.45070 0.52030 0.43620
H97 H 0.57980 0.54920 0.46480
H98 H 0.63310 0.64350 0.44350
H99 H 0.32330 0.52950 0.27170
H100 H 0.27120 0.47200 0.25640
H101 H 0.22950 0.53510 0.26960
H102 H 0.25150 0.45470 0.33210
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Pt1 Cl1 2.384 1_555 1_555
Pt2 Cl2 2.585 1_555 1_555
Pt3 Cl3 2.496 1_555 1_555
Cl2 Pt1 2.531 1_555 1_555
Cl3 Pt2 2.563 1_555 1_555
Cl4 Pt3 2.376 1_555 1_555
P1 Pt1 2.209 1_555 1_555
P2 Pt1 2.237 1_555 1_555
P3 Pt2 2.246 1_555 1_555
P4 Pt3 2.198 1_555 1_555
C1 P1 1.842 1_555 1_555
C2 C1 1.539 1_555 1_555
C3 C2 1.475 1_555 1_555
C4 C3 1.532 1_555 1_555
C5 C4 1.442 1_555 1_555
C6 C1 1.537 1_555 1_555
C7 C2 1.550 1_555 1_555
C8 C7 1.477 1_555 1_555
C9 C3 1.483 1_555 1_555
C10 C6 1.545 1_555 1_555
C11 C10 1.342 1_555 1_555
C12 C11 1.352 1_555 1_555
C13 C12 1.299 1_555 1_555
C14 C13 1.338 1_555 1_555
C15 C10 1.367 1_555 1_555
C16 P1 1.858 1_555 1_555
C17 C16 1.520 1_555 1_555
C18 C17 1.490 1_555 1_555
C19 C18 1.546 1_555 1_555
C20 C19 1.513 1_555 1_555
C21 C16 1.575 1_555 1_555
C22 C17 1.530 1_555 1_555
C23 C22 1.500 1_555 1_555
C24 C18 1.494 1_555 1_555
C25 C21 1.484 1_555 1_555
C26 C25 1.371 1_555 1_555
C27 C26 1.431 1_555 1_555
C28 C27 1.401 1_555 1_555
C29 C28 1.319 1_555 1_555
C30 C25 1.391 1_555 1_555
C31 P1 1.787 1_555 1_555
C32 C31 1.426 1_555 1_555
C33 C32 1.363 1_555 1_555
C34 C33 1.387 1_555 1_555
C35 C34 1.402 1_555 1_555
C36 P2 1.850 1_555 1_555
C37 P2 1.857 1_555 1_555
C38 C37 1.466 1_555 1_555
C39 C38 1.538 1_555 1_555
C40 C39 1.503 1_555 1_555
C41 C40 1.545 1_555 1_555
C42 C37 1.565 1_555 1_555
C43 C38 1.559 1_555 1_555
C44 C43 1.505 1_555 1_555
C45 C39 1.510 1_555 1_555
C46 C42 1.523 1_555 1_555
C47 C46 1.354 1_555 1_555
C48 C47 1.404 1_555 1_555
C49 C48 1.366 1_555 1_555
C50 C49 1.337 1_555 1_555
C51 C46 1.390 1_555 1_555
C52 P3 1.906 1_555 1_555
C53 C52 1.553 1_555 1_555
C54 C53 1.517 1_555 1_555
C55 C54 1.494 1_555 1_555
C56 C55 1.498 1_555 1_555
C57 C52 1.548 1_555 1_555
C58 C53 1.532 1_555 1_555
C59 C58 1.577 1_555 1_555
C60 C54 1.479 1_555 1_555
C61 C57 1.483 1_555 1_555
C62 C61 1.373 1_555 1_555
C63 C62 1.365 1_555 1_555
C64 C63 1.236 1_555 1_555
C65 C64 1.423 1_555 1_555
C66 C61 1.392 1_555 1_555
C67 P3 1.808 1_555 1_555
C68 C67 1.356 1_555 1_555
C69 C68 1.398 1_555 1_555
C70 C69 1.373 1_555 1_555
C71 C70 1.386 1_555 1_555
C72 P4 1.823 1_555 1_555
C73 P4 1.838 1_555 1_555
C74 C73 1.588 1_555 1_555
C75 C74 1.461 1_555 1_555
C76 C75 1.527 1_555 1_555
C77 C76 1.540 1_555 1_555
C78 C73 1.544 1_555 1_555
C79 C74 1.536 1_555 1_555
C80 C79 1.539 1_555 1_555
C81 C75 1.503 1_555 1_555
C82 C78 1.521 1_555 1_555
C83 C82 1.397 1_555 1_555
C84 C83 1.418 1_555 1_555
C85 C84 1.282 1_555 1_555
C86 C85 1.420 1_555 1_555
C87 C82 1.386 1_555 1_555
C88 P4 1.842 1_555 1_555
C89 C88 1.538 1_555 1_555
C90 C89 1.507 1_555 1_555
C91 C90 1.528 1_555 1_555
C92 C91 1.538 1_555 1_555
C93 C88 1.571 1_555 1_555
C94 C89 1.533 1_555 1_555
C95 C94 1.542 1_555 1_555
C96 C90 1.496 1_555 1_555
C97 C93 1.514 1_555 1_555
C98 C97 1.395 1_555 1_555
C99 C98 1.405 1_555 1_555
C100 C99 1.349 1_555 1_555
C101 C100 1.430 1_555 1_555
C102 C97 1.391 1_555 1_555
O1 C103 1.433 1_555 1_555
C103 H99 0.959 1_555 1_555
H1 C1 0.979 1_555 1_555
H2 C2 0.980 1_555 1_555
H3 C3 0.980 1_555 1_555
H4 C4 0.979 1_555 1_555
H5 C5 0.981 1_555 1_555
H6 C6 0.981 1_555 1_555
H7 C7 0.979 1_555 1_555
H8 C8 0.971 1_555 1_555
H9 C8 0.971 1_555 1_555
H10 C9 0.980 1_555 1_555
H11 C11 0.930 1_555 1_555
H12 C12 0.931 1_555 1_555
H13 C13 0.931 1_555 1_555
H14 C14 0.931 1_555 1_555
H15 C15 0.930 1_555 1_555
H16 C16 0.979 1_555 1_555
H17 C17 0.978 1_555 1_555
H18 C18 0.980 1_555 1_555
H19 C19 0.981 1_555 1_555
H20 C20 0.980 1_555 1_555
H21 C21 0.979 1_555 1_555
H22 C22 0.980 1_555 1_555
H23 C23 0.970 1_555 1_555
H24 C23 0.971 1_555 1_555
H25 C24 0.980 1_555 1_555
H26 C26 0.928 1_555 1_555
H27 C27 0.931 1_555 1_555
H28 C28 0.929 1_555 1_555
H29 C29 0.930 1_555 1_555
H30 C30 0.929 1_555 1_555
H31 C32 0.930 1_555 1_555
H32 C33 0.929 1_555 1_555
H33 C34 0.929 1_555 1_555
H34 C35 0.931 1_555 1_555
H35 C37 0.980 1_555 1_555
H36 C38 0.979 1_555 1_555
H37 C39 0.980 1_555 1_555
H38 C40 0.980 1_555 1_555
H39 C41 0.981 1_555 1_555
H40 C42 0.979 1_555 1_555
H41 C43 0.978 1_555 1_555
H42 C44 0.970 1_555 1_555
H43 C44 0.969 1_555 1_555
H44 C45 0.980 1_555 1_555
H45 C47 0.930 1_555 1_555
H46 C48 0.930 1_555 1_555
H47 C49 0.931 1_555 1_555
H48 C50 0.929 1_555 1_555
H49 C51 0.931 1_555 1_555
H50 C52 0.981 1_555 1_555
H51 C53 0.979 1_555 1_555
H52 C54 0.980 1_555 1_555
H53 C55 0.980 1_555 1_555
H54 C56 0.980 1_555 1_555
H55 C57 0.979 1_555 1_555
H56 C58 0.981 1_555 1_555
H57 C59 0.970 1_555 1_555
H58 C59 0.971 1_555 1_555
H59 C60 0.979 1_555 1_555
H60 C62 0.931 1_555 1_555
H61 C63 0.930 1_555 1_555
H62 C64 0.930 1_555 1_555
H63 C65 0.930 1_555 1_555
H64 C66 0.928 1_555 1_555
H65 C68 0.930 1_555 1_555
H66 C69 0.930 1_555 1_555
H67 C70 0.929 1_555 1_555
H68 C71 0.930 1_555 1_555
H69 C73 0.980 1_555 1_555
H70 C74 0.979 1_555 1_555
H71 C75 0.978 1_555 1_555
H72 C76 0.980 1_555 1_555
H73 C77 0.981 1_555 1_555
H74 C78 0.981 1_555 1_555
H75 C79 0.980 1_555 1_555
H76 C80 0.971 1_555 1_555
H77 C80 0.971 1_555 1_555
H78 C81 0.981 1_555 1_555
H79 C83 0.931 1_555 1_555
H80 C84 0.930 1_555 1_555
H81 C85 0.931 1_555 1_555
H82 C86 0.930 1_555 1_555
H83 C87 0.930 1_555 1_555
H84 C88 0.980 1_555 1_555
H85 C89 0.978 1_555 1_555
H86 C90 0.981 1_555 1_555
H87 C91 0.979 1_555 1_555
H88 C92 0.980 1_555 1_555
H89 C93 0.980 1_555 1_555
H90 C94 0.981 1_555 1_555
H91 C95 0.969 1_555 1_555
H92 C95 0.971 1_555 1_555
H93 C96 0.980 1_555 1_555
H94 C98 0.931 1_555 1_555
H95 C99 0.930 1_555 1_555
H96 C100 0.930 1_555 1_555
H97 C101 0.931 1_555 1_555
H98 C102 0.930 1_555 1_555
H100 C103 0.960 1_555 1_555
H101 C103 0.959 1_555 1_555
H102 O1 0.819 1_555 1_555
Pt2 P2 2.262 1_555 1_555
Pt3 P3 2.227 1_555 1_555
C4 C9 1.445 1_555 1_555
C5 C6 1.570 1_555 1_555
C5 C7 1.511 1_555 1_555
C8 C9 1.562 1_555 1_555
C14 C15 1.398 1_555 1_555
C19 C24 1.508 1_555 1_555
C20 C21 1.531 1_555 1_555
C20 C22 1.539 1_555 1_555
C23 C24 1.532 1_555 1_555
C29 C30 1.330 1_555 1_555
C31 C36 1.423 1_555 1_555
C35 C36 1.355 1_555 1_555
C40 C45 1.429 1_555 1_555
C41 C42 1.550 1_555 1_555
C41 C43 1.526 1_555 1_555
C44 C45 1.452 1_555 1_555
C50 C51 1.367 1_555 1_555
C55 C60 1.480 1_555 1_555
C56 C57 1.562 1_555 1_555
C56 C58 1.522 1_555 1_555
C59 C60 1.549 1_555 1_555
C65 C66 1.348 1_555 1_555
C67 C72 1.418 1_555 1_555
C71 C72 1.393 1_555 1_555
C76 C81 1.555 1_555 1_555
C77 C78 1.519 1_555 1_555
C77 C79 1.560 1_555 1_555
C80 C81 1.500 1_555 1_555
C86 C87 1.436 1_555 1_555
C91 C96 1.505 1_555 1_555
C92 C93 1.542 1_555 1_555
C92 C94 1.535 1_555 1_555
C95 C96 1.505 1_555 1_555
C101 C102 1.369 1_555 1_555
#END

data_CSD_CIF_LULNUB
_audit_creation_date 2003-03-12
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD LULNUB
_database_code_depnum_ccdc_archive 'CCDC 201497'
_chemical_formula_sum 'C19 H26 Br1 N4 O7 Re1'
_chemical_formula_moiety
;
C18 H20 N4 O5 Re1 1+,Br1 1-,C1 H4 O1,H2 O1
;
_journal_coden_Cambridge 9
_journal_volume 41
_journal_year 2002
_journal_page_first 6417
_journal_name_full 'Inorg.Chem. '
loop_
_publ_author_name
"S.R.Banerjee"
"M.K.Levadala"
"N.Lazarova"
"Lihui Wei"
"J.F.Valliant"
"K.A.Stephenson"
"J.W.Babich"
"K.P.Maresca"
"J.Zubieta"
_chemical_name_systematic
;
(Ethyl 
((2-pyridylmethyl)-2-(1-methylimidazolylmethyl))aminoacetate)-fac-tricarbonyl-
rhenium(i) bromide methanol solvate monohydrate
;
_cell_volume   4487.952
_exptl_crystal_colour 'colorless'
_exptl_crystal_density_diffrn 2.038
_exptl_crystal_preparation 'dichloromethane/hexane'
_diffrn_ambient_temperature 293
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.0467
_refine_ls_wR_factor_gt 0.0467
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 21/c'
_symmetry_Int_Tables_number 14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 x,1/2-y,1/2+z
3 -x,-y,-z
4 -x,-1/2+y,-1/2-z
_cell_length_a 10.2816(4)
_cell_length_b 30.3860(12)
_cell_length_c 14.5810(6)
_cell_angle_alpha 90
_cell_angle_beta 99.868(1)
_cell_angle_gamma 90
_cell_formula_units_Z 8
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
Br 1.21
N 0.68
O 0.68
Re 1.35
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Re1 Re 1.01535(2) 0.346894(7) 0.422756(14)
Re2 Re 0.34485(2) 0.187848(7) 0.359328(14)
Br1 Br 0.44587(6) 0.43750(2) 0.39183(5)
Br2 Br 0.26760(7) 0.51507(2) 0.05788(7)
C1 C 0.9658(6) 0.2944(2) 0.3524(4)
C2 C 1.1963(5) 0.33038(18) 0.4284(4)
C3 C 1.0152(5) 0.31254(18) 0.5330(4)
C4 C 0.7746(5) 0.3787(2) 0.2916(4)
H1 H 0.69560 0.39630 0.27420
H2 H 0.75730 0.34950 0.26530
C5 C 0.8870(6) 0.3992(2) 0.2541(4)
C6 C 0.8710(6) 0.4250(2) 0.1745(4)
H3 H 0.78680 0.43070 0.14190
C7 C 0.9795(7) 0.4421(2) 0.1437(5)
H4 H 0.96980 0.45930 0.09030
C8 C 1.1037(6) 0.4331(2) 0.1941(5)
H5 H 1.17870 0.44460 0.17520
C9 C 1.1146(6) 0.4071(2) 0.2721(4)
H6 H 1.19820 0.40130 0.30560
C10 C 0.8062(5) 0.42211(18) 0.4336(4)
H7 H 0.80140 0.44320 0.38310
H8 H 0.72860 0.42590 0.46240
C11 C 0.9274(5) 0.43034(17) 0.5036(4)
C12 C 1.0750(6) 0.4573(2) 0.6167(5)
H9 H 1.11580 0.47440 0.66630
C13 C 1.1297(6) 0.42316(19) 0.5753(4)
H10 H 1.21550 0.41270 0.59260
C14 C 0.8495(7) 0.4921(2) 0.5930(5)
H11 H 0.76700 0.48790 0.55200
H12 H 0.88000 0.52160 0.58680
H13 H 0.83770 0.48710 0.65610
C15 C 0.7076(5) 0.34765(19) 0.4283(4)
H14 H 0.70580 0.31920 0.39810
H15 H 0.62150 0.36110 0.40980
C16 C 0.7326(5) 0.34102(18) 0.5328(4)
C17 C 0.7085(6) 0.28990(19) 0.6521(4)
H16 H 0.66560 0.31170 0.68520
H17 H 0.80120 0.28860 0.67970
C18 C 0.6442(6) 0.24541(19) 0.6565(4)
H18 H 0.55090 0.24800 0.63490
H19 H 0.65960 0.23500 0.71960
H20 H 0.68110 0.22500 0.61790
C19 C 0.3099(5) 0.21410(19) 0.4730(4)
C20 C 0.2515(6) 0.23561(18) 0.2928(4)
C21 C 0.4995(5) 0.22398(18) 0.3713(4)
C22 C 0.3312(5) 0.1045(2) 0.4696(4)
H21 H 0.32750 0.12120 0.52570
H22 H 0.35360 0.07430 0.48730
C23 C 0.1989(6) 0.1059(2) 0.4065(4)
C24 C 0.1033(6) 0.0742(2) 0.4065(4)
H23 H 0.11920 0.04990 0.44550
C25 C -0.0174(6) 0.0789(2) 0.3477(4)
H24 H -0.08360 0.05800 0.34720
C26 C -0.0376(6) 0.1154(2) 0.2896(4)
H25 H -0.11720 0.11930 0.24930
C27 C 0.0618(5) 0.1455(2) 0.2928(4)
H26 H 0.04730 0.16980 0.25350
C28 C 0.4572(6) 0.09155(18) 0.3445(4)
H27 H 0.54490 0.07900 0.36010
H28 H 0.39350 0.06780 0.34040
C29 C 0.4435(5) 0.11454(18) 0.2537(4)
C30 C 0.4436(5) 0.13071(19) 0.1063(4)
H29 H 0.45580 0.12900 0.04460
C31 C 0.3877(5) 0.16423(18) 0.1467(4)
H30 H 0.35470 0.19010 0.11730
C32 C 0.5499(9) 0.0587(2) 0.1633(6)
H31 H 0.53510 0.03790 0.20990
H32 H 0.64270 0.06480 0.16970
H33 H 0.51850 0.04680 0.10260
C33 C 0.5566(5) 0.12792(19) 0.4907(4)
H34 H 0.57980 0.09920 0.51790
H35 H 0.53840 0.14720 0.54010
C34 C 0.6730(6) 0.14595(18) 0.4524(4)
C35 C 0.8866(6) 0.1763(3) 0.4997(5)
H36 H 0.86750 0.20390 0.46670
H37 H 0.92340 0.15610 0.45940
C36 C 0.9826(6) 0.1837(2) 0.5857(5)
H38 H 0.94460 0.20300 0.62620
H39 H 1.06090 0.19690 0.57050
H40 H 1.00460 0.15610 0.61650
C37 C 0.2795(13) 1.0046(4) 0.3090(8)
H41 H 0.28280 0.97900 0.34790
H42 H 0.18960 1.01410 0.29200
H43 H 0.33110 1.02770 0.34220
C38 C 0.4562(8) 0.1250(4) 0.6882(6)
H44 H 0.51180 0.13470 0.64560
H45 H 0.38910 0.10580 0.65650
H46 H 0.50840 0.10950 0.73900
O1 O 0.9342(4) 0.26154(15) 0.3152(3)
O2 O 1.3040(4) 0.31952(13) 0.4299(3)
O3 O 1.0200(4) 0.29161(14) 0.5999(3)
O4 O 0.7789(4) 0.36796(14) 0.5895(3)
O5 O 0.6932(4) 0.30096(13) 0.5535(3)
O6 O 0.2890(4) 0.23062(15) 0.5395(3)
O7 O 0.1977(5) 0.26453(14) 0.2511(3)
O8 O 0.5921(4) 0.24590(14) 0.3795(3)
O9 O 0.6836(4) 0.14831(14) 0.3717(3)
O10 O 0.7667(4) 0.15811(14) 0.5231(3)
O11 O 0.5022(16) 0.9504(5) 0.3085(10)
O12 O 0.4340(8) 0.9773(3) 0.4064(7)
O13 O 0.3356(7) 0.9932(3) 0.2203(6)
H47 H 0.41530 0.99800 0.22940
O14 O 0.4009(9) 0.1590(3) 0.7201(6)
H48 H 0.32060 0.15730 0.70470
N1 N 0.8088(4) 0.37569(14) 0.3955(3)
N2 N 1.0083(4) 0.38968(15) 0.3021(3)
N3 N 1.0369(4) 0.40660(15) 0.5037(3)
N4 N 0.9458(5) 0.46136(16) 0.5692(4)
N5 N 0.4345(4) 0.12352(15) 0.4198(3)
N6 N 0.1801(5) 0.14219(16) 0.3498(3)
N7 N 0.3877(4) 0.15360(15) 0.2392(3)
N8 N 0.4791(5) 0.09955(16) 0.1752(4)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Re1 C1 1.918 1_555 1_555
Re2 C19 1.928 1_555 1_555
C1 O1 1.156 1_555 1_555
C2 Re1 1.915 1_555 1_555
C3 Re1 1.917 1_555 1_555
C4 H1 0.969 1_555 1_555
H2 C4 0.971 1_555 1_555
C5 C4 1.496 1_555 1_555
C6 C5 1.387 1_555 1_555
H3 C6 0.930 1_555 1_555
C7 C6 1.374 1_555 1_555
H4 C7 0.929 1_555 1_555
C8 C7 1.387 1_555 1_555
H5 C8 0.930 1_555 1_555
C9 C8 1.374 1_555 1_555
H6 C9 0.930 1_555 1_555
C10 H7 0.971 1_555 1_555
H8 C10 0.970 1_555 1_555
C11 C10 1.490 1_555 1_555
C12 H9 0.930 1_555 1_555
C13 C12 1.369 1_555 1_555
H10 C13 0.931 1_555 1_555
C14 H11 0.959 1_555 1_555
H12 C14 0.959 1_555 1_555
H13 C14 0.961 1_555 1_555
C15 H14 0.969 1_555 1_555
H15 C15 0.970 1_555 1_555
C16 C15 1.515 1_555 1_555
C17 H16 0.969 1_555 1_555
H17 C17 0.970 1_555 1_555
C18 C17 1.511 1_555 1_555
H18 C18 0.960 1_555 1_555
H19 C18 0.960 1_555 1_555
H20 C18 0.958 1_555 1_555
C19 O6 1.144 1_555 1_555
C20 Re2 1.910 1_555 1_555
C21 Re2 1.915 1_555 1_555
C22 H21 0.969 1_555 1_555
H22 C22 0.970 1_555 1_555
C23 C22 1.507 1_555 1_555
C24 C23 1.376 1_555 1_555
H23 C24 0.929 1_555 1_555
C25 C24 1.390 1_555 1_555
H24 C25 0.930 1_555 1_555
C26 C25 1.389 1_555 1_555
H25 C26 0.930 1_555 1_555
C27 C26 1.366 1_555 1_555
H26 C27 0.931 1_555 1_555
C28 H27 0.969 1_555 1_555
H28 C28 0.969 1_555 1_555
C29 C28 1.482 1_555 1_555
C30 H29 0.931 1_555 1_555
C31 C30 1.353 1_555 1_555
H30 C31 0.931 1_555 1_555
C32 H31 0.959 1_555 1_555
H32 C32 0.961 1_555 1_555
H33 C32 0.959 1_555 1_555
C33 H34 0.971 1_555 1_555
H35 C33 0.971 1_555 1_555
C34 C33 1.508 1_555 1_555
C35 H36 0.970 1_555 1_555
H37 C35 0.970 1_555 1_555
C36 C35 1.474 1_555 1_555
H38 C36 0.961 1_555 1_555
H39 C36 0.959 1_555 1_555
H40 C36 0.960 1_555 1_555
C37 H41 0.960 1_555 1_555
H42 C37 0.959 1_555 1_555
H43 C37 0.959 1_555 1_555
C38 H44 0.960 1_555 1_555
H45 C38 0.960 1_555 1_555
H46 C38 0.960 1_555 1_555
O2 C2 1.152 1_555 1_555
O3 C3 1.158 1_555 1_555
O4 C16 1.202 1_555 1_555
O5 C16 1.334 1_555 1_555
O7 C20 1.154 1_555 1_555
O8 C21 1.151 1_555 1_555
O9 C34 1.202 1_555 1_555
O10 C34 1.337 1_555 1_555
O13 C37 1.543 1_555 1_555
H47 O13 0.820 1_555 1_555
O14 C38 1.303 1_555 1_555
H48 O14 0.819 1_555 1_555
N1 Re1 2.268 1_555 1_555
N2 Re1 2.179 1_555 1_555
N3 Re1 2.155 1_555 1_555
N4 C11 1.333 1_555 1_555
N5 Re2 2.274 1_555 1_555
N6 Re2 2.175 1_555 1_555
N7 Re2 2.147 1_555 1_555
N8 C29 1.340 1_555 1_555
C4 N1 1.498 1_555 1_555
C5 N2 1.353 1_555 1_555
C9 N2 1.353 1_555 1_555
C10 N1 1.518 1_555 1_555
C11 N3 1.337 1_555 1_555
C12 N4 1.394 1_555 1_555
C13 N3 1.383 1_555 1_555
C14 N4 1.446 1_555 1_555
C15 N1 1.486 1_555 1_555
C17 O5 1.458 1_555 1_555
C22 N5 1.501 1_555 1_555
C23 N6 1.372 1_555 1_555
C27 N6 1.354 1_555 1_555
C28 N5 1.514 1_555 1_555
C29 N7 1.319 1_555 1_555
C30 N8 1.383 1_555 1_555
C31 N7 1.387 1_555 1_555
C32 N8 1.464 1_555 1_555
C33 N5 1.489 1_555 1_555
C35 O10 1.444 1_555 1_555
#END

data_CSD_CIF_LUPHUB
_audit_creation_date 2015-10-05
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD LUPHUB
_database_code_depnum_ccdc_archive 'CCDC 1404893'
_chemical_formula_sum 'C42.8 H43.2 I2 N8.4 O2 Yb2'
_chemical_formula_moiety
;
C42 H42 I2 N8 O2 Yb2,0.4(C2 H3 N1)
;
_journal_coden_Cambridge 1220
_journal_volume 21
_journal_year 2015
_journal_page_first 15188
_journal_name_full 'Chem.-Eur.J. '
loop_
_publ_author_name
"J.Andrez"
"G.Bozoklu"
"G.Nocton"
"J.Pecaut"
"R.Scopelliti"
"L.Dubois"
"M.Mazzanti"
_chemical_name_systematic
;
bis(μ₂-2-(bis(2-Pyridylmethyl)aminomethyl)phenoxo)-bis(acetonitrile)-bis(io
do)-di-ytterbium acetonitrile solvate
;
_cell_volume   2205.181
_exptl_crystal_colour 'green'
_exptl_crystal_density_diffrn 1.969
_exptl_crystal_description 'prism'
_diffrn_ambient_temperature 100
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.0427
_refine_ls_wR_factor_gt 0.0427
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 21/n'
_symmetry_Int_Tables_number 14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2-x,1/2+y,1/2-z
3 -x,-y,-z
4 -1/2+x,-1/2-y,-1/2+z
_cell_length_a 11.6761(14)
_cell_length_b 12.6175(16)
_cell_length_c 15.621(3)
_cell_angle_alpha 90
_cell_angle_beta 106.621(12)
_cell_angle_gamma 90
_cell_formula_units_Z 2
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
I 1.40
N 0.68
O 0.68
Yb 1.87
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Yb1 Yb 0.390923(14) 0.431695(11) 0.045901(10)
I1 I 0.29054(2) 0.214364(19) 0.097248(17)
O1 O 0.4715(3) 0.6005(2) 0.0381(2)
N1 N 0.3910(3) 0.5069(3) 0.2004(2)
N2 N 0.5793(3) 0.3856(3) 0.1785(2)
N3 N 0.1983(3) 0.5419(3) 0.0427(2)
N4 N 0.2533(3) 0.4021(3) -0.1134(3)
C1 C 0.4601(4) 0.6072(3) 0.2214(3)
H1 H 0.54500 0.59100 0.22730
H2 H 0.45560 0.63270 0.28030
C2 C 0.4216(3) 0.6974(3) 0.1546(3)
C3 C 0.3816(4) 0.7923(3) 0.1825(3)
H3 H 0.36510 0.79480 0.23860
C4 C 0.3656(4) 0.8830(3) 0.1299(3)
H4 H 0.33840 0.94670 0.15000
C5 C 0.3895(4) 0.8801(3) 0.0475(3)
H5 H 0.38030 0.94210 0.01160
C6 C 0.4272(4) 0.7851(3) 0.0183(3)
H6 H 0.44420 0.78370 -0.03760
C7 C 0.4406(4) 0.6920(3) 0.0689(3)
C8 C 0.4507(4) 0.4289(3) 0.2698(3)
H7 H 0.40020 0.36470 0.26380
H8 H 0.45950 0.45960 0.32970
C9 C 0.5708(4) 0.3985(3) 0.2622(3)
C10 C 0.6680(5) 0.3808(4) 0.3382(3)
H9 H 0.65910 0.39030 0.39630
C11 C 0.7771(5) 0.3495(4) 0.3278(4)
H10 H 0.84370 0.33650 0.37830
C12 C 0.7864(4) 0.3374(3) 0.2409(4)
H11 H 0.85990 0.31630 0.23140
C13 C 0.6871(4) 0.3567(3) 0.1691(3)
H12 H 0.69480 0.34940 0.11050
C14 C 0.2671(4) 0.5209(3) 0.2042(3)
H13 H 0.26830 0.56480 0.25700
H14 H 0.23420 0.45070 0.21270
C15 C 0.1858(4) 0.5718(3) 0.1230(3)
C16 C 0.0964(4) 0.6417(4) 0.1297(3)
H15 H 0.09060 0.66210 0.18680
C17 C 0.0164(4) 0.6815(4) 0.0536(4)
H16 H -0.04510 0.72880 0.05780
C18 C 0.0273(4) 0.6509(4) -0.0296(3)
H17 H -0.02670 0.67650 -0.08330
C19 C 0.1191(4) 0.5822(3) -0.0315(3)
H18 H 0.12710 0.56200 -0.08810
C20 C 0.1944(4) 0.3995(3) -0.1853(3)
C21 C 0.1162(4) 0.3984(4) -0.2781(3)
H19 H 0.06160 0.33780 -0.28640
H20 H 0.16530 0.39240 -0.31930
H21 H 0.06990 0.46420 -0.29020
N5 N 0.328(2) 0.359(2) -0.3851(17)
C22 C 0.364(3) 0.390(2) -0.4470(18)
C23 C 0.418(3) 0.427(3) -0.510(3)
H22 H 0.42770 0.50360 -0.50500
H23 H 0.36800 0.40840 -0.57030
H24 H 0.49680 0.39310 -0.49980
Yb1B Yb 0.609077(14) 0.568305(11) -0.045901(10)
I1B I 0.70946(2) 0.785636(19) -0.097248(17)
O1B O 0.5285(3) 0.3995(2) -0.0381(2)
N1B N 0.6090(3) 0.4931(3) -0.2004(2)
N2B N 0.4207(3) 0.6144(3) -0.1785(2)
N3B N 0.8017(3) 0.4581(3) -0.0427(2)
N4B N 0.7467(3) 0.5979(3) 0.1134(3)
C1B C 0.5399(4) 0.3928(3) -0.2214(3)
H1B H 0.45500 0.40900 -0.22730
H2B H 0.54440 0.36730 -0.28030
C2B C 0.5784(3) 0.3026(3) -0.1546(3)
C3B C 0.6184(4) 0.2077(3) -0.1825(3)
H3B H 0.63490 0.20520 -0.23860
C4B C 0.6344(4) 0.1170(3) -0.1299(3)
H4B H 0.66160 0.05330 -0.15000
C5B C 0.6105(4) 0.1199(3) -0.0475(3)
H5B H 0.61970 0.05790 -0.01160
C6B C 0.5728(4) 0.2149(3) -0.0183(3)
H6B H 0.55580 0.21630 0.03760
C7B C 0.5594(4) 0.3080(3) -0.0689(3)
C8B C 0.5493(4) 0.5711(3) -0.2698(3)
H7B H 0.59980 0.63530 -0.26380
H8B H 0.54050 0.54040 -0.32970
C9B C 0.4292(4) 0.6015(3) -0.2622(3)
C10B C 0.3320(5) 0.6192(4) -0.3382(3)
H9B H 0.34090 0.60970 -0.39630
C11B C 0.2229(5) 0.6505(4) -0.3278(4)
H10B H 0.15630 0.66350 -0.37830
C12B C 0.2136(4) 0.6626(3) -0.2409(4)
H11B H 0.14010 0.68370 -0.23140
C13B C 0.3129(4) 0.6433(3) -0.1691(3)
H12B H 0.30520 0.65060 -0.11050
C14B C 0.7329(4) 0.4791(3) -0.2042(3)
H13B H 0.73170 0.43520 -0.25700
H14B H 0.76580 0.54930 -0.21270
C15B C 0.8142(4) 0.4282(3) -0.1230(3)
C16B C 0.9036(4) 0.3583(4) -0.1297(3)
H15B H 0.90940 0.33790 -0.18680
C17B C 0.9836(4) 0.3185(4) -0.0536(4)
H16B H 1.04510 0.27120 -0.05780
C18B C 0.9727(4) 0.3491(4) 0.0296(3)
H17B H 1.02670 0.32350 0.08330
C19B C 0.8809(4) 0.4178(3) 0.0315(3)
H18B H 0.87290 0.43800 0.08810
C20B C 0.8056(4) 0.6005(3) 0.1853(3)
C21B C 0.8838(4) 0.6016(4) 0.2781(3)
H19B H 0.93840 0.66220 0.28640
H20B H 0.83470 0.60760 0.31930
H21B H 0.93010 0.53580 0.29020
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Yb1 I1 3.174 1_555 1_555
O1 Yb1 2.346 1_555 1_555
N1 Yb1 2.593 1_555 1_555
N2 Yb1 2.619 1_555 1_555
N3 Yb1 2.633 1_555 1_555
N4 Yb1 2.574 1_555 1_555
C1 N1 1.486 1_555 1_555
H1 C1 0.990 1_555 1_555
H2 C1 0.990 1_555 1_555
C2 C1 1.522 1_555 1_555
C3 C2 1.399 1_555 1_555
H3 C3 0.950 1_555 1_555
C4 C3 1.390 1_555 1_555
H4 C4 0.950 1_555 1_555
C5 C4 1.393 1_555 1_555
H5 C5 0.951 1_555 1_555
C6 C5 1.398 1_555 1_555
H6 C6 0.949 1_555 1_555
C7 O1 1.339 1_555 1_555
C8 N1 1.482 1_555 1_555
H7 C8 0.990 1_555 1_555
H8 C8 0.991 1_555 1_555
C9 N2 1.349 1_555 1_555
C10 C9 1.406 1_555 1_555
H9 C10 0.950 1_555 1_555
C11 C10 1.387 1_555 1_555
H10 C11 0.950 1_555 1_555
C12 C11 1.401 1_555 1_555
H11 C12 0.950 1_555 1_555
C13 N2 1.358 1_555 1_555
H12 C13 0.950 1_555 1_555
C14 N1 1.475 1_555 1_555
H13 C14 0.990 1_555 1_555
H14 C14 0.989 1_555 1_555
C15 N3 1.357 1_555 1_555
C16 C15 1.393 1_555 1_555
H15 C16 0.949 1_555 1_555
C17 C16 1.379 1_555 1_555
H16 C17 0.950 1_555 1_555
C18 C17 1.396 1_555 1_555
H17 C18 0.950 1_555 1_555
C19 N3 1.358 1_555 1_555
H18 C19 0.950 1_555 1_555
C20 N4 1.137 1_555 1_555
C21 C20 1.476 1_555 1_555
H19 C21 0.980 1_555 1_555
H20 C21 0.980 1_555 1_555
H21 C21 0.979 1_555 1_555
N5 C22 1.224 1_555 1_555
C22 C23 1.392 1_555 1_555
C23 H22 0.974 1_555 1_555
H23 C23 0.984 1_555 1_555
H24 C23 0.985 1_555 1_555
Yb1B O1 2.382 1_555 1_555
I1B Yb1B 3.174 1_555 1_555
O1B Yb1 2.382 1_555 1_555
N1B Yb1B 2.593 1_555 1_555
N2B Yb1B 2.619 1_555 1_555
N3B Yb1B 2.633 1_555 1_555
N4B Yb1B 2.574 1_555 1_555
C1B N1B 1.486 1_555 1_555
H1B C1B 0.990 1_555 1_555
H2B C1B 0.990 1_555 1_555
C2B C1B 1.522 1_555 1_555
C3B C2B 1.399 1_555 1_555
H3B C3B 0.950 1_555 1_555
C4B C3B 1.390 1_555 1_555
H4B C4B 0.950 1_555 1_555
C5B C4B 1.393 1_555 1_555
H5B C5B 0.951 1_555 1_555
C6B C5B 1.398 1_555 1_555
H6B C6B 0.949 1_555 1_555
C7B O1B 1.339 1_555 1_555
C8B N1B 1.482 1_555 1_555
H7B C8B 0.990 1_555 1_555
H8B C8B 0.991 1_555 1_555
C9B N2B 1.349 1_555 1_555
C10B C9B 1.406 1_555 1_555
H9B C10B 0.950 1_555 1_555
C11B C10B 1.387 1_555 1_555
H10B C11B 0.950 1_555 1_555
C12B C11B 1.401 1_555 1_555
H11B C12B 0.950 1_555 1_555
C13B N2B 1.358 1_555 1_555
H12B C13B 0.950 1_555 1_555
C14B N1B 1.475 1_555 1_555
H13B C14B 0.990 1_555 1_555
H14B C14B 0.989 1_555 1_555
C15B N3B 1.357 1_555 1_555
C16B C15B 1.393 1_555 1_555
H15B C16B 0.949 1_555 1_555
C17B C16B 1.379 1_555 1_555
H16B C17B 0.950 1_555 1_555
C18B C17B 1.396 1_555 1_555
H17B C18B 0.950 1_555 1_555
C19B N3B 1.358 1_555 1_555
H18B C19B 0.950 1_555 1_555
C20B N4B 1.137 1_555 1_555
C21B C20B 1.476 1_555 1_555
H19B C21B 0.980 1_555 1_555
H20B C21B 0.980 1_555 1_555
H21B C21B 0.979 1_555 1_555
C2 C7 1.420 1_555 1_555
C6 C7 1.399 1_555 1_555
C8 C9 1.491 1_555 1_555
C12 C13 1.385 1_555 1_555
C14 C15 1.495 1_555 1_555
C18 C19 1.385 1_555 1_555
Yb1B O1B 2.346 1_555 1_555
C2B C7B 1.420 1_555 1_555
C6B C7B 1.399 1_555 1_555
C8B C9B 1.491 1_555 1_555
C12B C13B 1.385 1_555 1_555
C14B C15B 1.495 1_555 1_555
C18B C19B 1.385 1_555 1_555
#END

data_CSD_CIF_LUXTAB
_audit_creation_date 2015-10-08
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD LUXTAB
_database_code_depnum_ccdc_archive 'CCDC 908919'
_chemical_formula_sum 'C66 H88 N4 O22 Sm4'
_chemical_formula_moiety
;
C64 H80 N4 O20 Sm4,2(C1 H4 O1)
;
_journal_coden_Cambridge 29
_journal_volume 641
_journal_year 2015
_journal_page_first 1974
_journal_name_full 'Z.Anorg.Allg.Chem. '
loop_
_publ_author_name
"Rui Jia"
"Ting Gao"
"Yu Yang"
"Wenbin Sun"
"Ruoxi Chen"
"Pengfei Yan"
"Guangfeng Hou"
_chemical_name_systematic
;
bis(μ~3~-2,2'-(Ethane-1,2-diylbis(nitrilomethylylidene))diphenolato)-bis(μ~2
~-aqua)-bis(μ~2~-acetylacetonato)-tetrakis(acetylacetonato)-bis(methanol)-tet
ra-samarium methanol solvate
;
_cell_volume   7215.243
_exptl_crystal_density_diffrn 1.741
_diffrn_ambient_temperature 293
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.0312
_refine_ls_wR_factor_gt 0.0312
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'C 2/c'
_symmetry_Int_Tables_number 15
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y,1/2-z
3 1/2+x,1/2+y,z
4 1/2-x,1/2+y,1/2-z
5 -x,-y,-z
6 x,-y,-1/2+z
7 -1/2-x,-1/2-y,-z
8 -1/2+x,-1/2-y,-1/2+z
_cell_length_a 25.5545(12)
_cell_length_b 15.1942(3)
_cell_length_c 20.7963(16)
_cell_angle_alpha 90
_cell_angle_beta 116.677(8)
_cell_angle_gamma 90
_cell_formula_units_Z 4
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
N 0.68
O 0.68
Sm 1.98
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C 0.29511(18) 0.5231(3) 0.4751(2)
C2 C 0.3330(2) 0.5330(3) 0.4434(3)
H1 H 0.33900 0.48550 0.41930
C3 C 0.3614(2) 0.6111(4) 0.4469(3)
H2 H 0.38580 0.61570 0.42460
C4 C 0.3541(3) 0.6829(4) 0.4832(3)
H3 H 0.37410 0.73520 0.48650
C5 C 0.3171(2) 0.6754(3) 0.5141(3)
H4 H 0.31200 0.72340 0.53850
C6 C 0.2866(2) 0.5971(3) 0.5101(2)
C7 C 0.2472(2) 0.5977(3) 0.5432(2)
H5 H 0.25360 0.64080 0.57760
C8 C 0.1701(2) 0.5592(3) 0.5688(3)
H6 H 0.13600 0.59470 0.53990
H7 H 0.19330 0.59060 0.61320
C9 C 0.1509(2) 0.4722(3) 0.5855(2)
H8 H 0.18490 0.43910 0.61840
H9 H 0.12570 0.48180 0.60850
C10 C 0.0677(2) 0.3961(3) 0.5041(2)
H10 H 0.05340 0.41180 0.53650
C11 C 0.02893(19) 0.3449(3) 0.4423(2)
C12 C -0.0296(2) 0.3374(4) 0.4295(3)
H11 H -0.04180 0.36710 0.45950
C13 C -0.0697(2) 0.2873(4) 0.3739(3)
H12 H -0.10830 0.28320 0.36650
C14 C -0.0517(2) 0.2440(4) 0.3298(3)
H13 H -0.07860 0.21080 0.29170
C15 C 0.0060(2) 0.2484(3) 0.3406(2)
H14 H 0.01720 0.21800 0.30990
C16 C 0.04795(18) 0.2984(3) 0.3977(2)
C17 C 0.1018(3) 0.2095(5) 0.6227(3)
H15 H 0.13370 0.18490 0.66440
H16 H 0.06530 0.19250 0.62200
H17 H 0.10480 0.27250 0.62440
C18 C 0.1040(2) 0.1759(3) 0.5556(3)
C19 C 0.0581(2) 0.1259(4) 0.5068(3)
H18 H 0.02600 0.11780 0.51600
C20 C 0.0558(2) 0.0869(4) 0.4458(3)
C21 C 0.0049(3) 0.0265(5) 0.4020(4)
H19 H -0.01370 0.04610 0.35290
H20 H -0.02280 0.02760 0.42130
H21 H 0.01910 -0.03250 0.40400
C22 C 0.1873(3) 0.0466(4) 0.2582(3)
H22 H 0.20130 -0.00480 0.28800
H23 H 0.21180 0.05790 0.23500
H24 H 0.14780 0.03700 0.22240
C23 C 0.1892(2) 0.1255(3) 0.3045(2)
C24 C 0.2103(2) 0.2055(3) 0.2933(2)
H25 H 0.22620 0.20530 0.26090
C25 C 0.20992(18) 0.2855(3) 0.3253(2)
C26 C 0.2274(2) 0.3672(3) 0.2988(3)
H26 H 0.19350 0.40320 0.27300
H27 H 0.24410 0.35090 0.26740
H28 H 0.25570 0.39950 0.33900
C27 C 0.0243(2) 0.6579(4) 0.3678(3)
H29 H -0.00640 0.65460 0.31940
H30 H 0.03310 0.71850 0.38140
H31 H 0.01180 0.62940 0.39980
C28 C 0.0785(2) 0.6124(3) 0.3720(2)
C29 C 0.1134(2) 0.6558(3) 0.3469(3)
H32 H 0.10410 0.71390 0.33240
C30 C 0.1611(2) 0.6192(3) 0.3418(2)
C31 C 0.1952(3) 0.6731(4) 0.3122(3)
H33 H 0.23550 0.67630 0.34740
H34 H 0.17910 0.73140 0.30120
H35 H 0.19260 0.64580 0.26920
C32 C 0.0648(3) 0.4643(4) 0.2332(3)
H36 H 0.05780 0.52020 0.24930
H37 H 0.02830 0.43940 0.19920
H38 H 0.09010 0.47210 0.21070
N1 N 0.20484(16) 0.5448(3) 0.52952(19)
N2 N 0.11928(16) 0.4221(3) 0.51899(19)
O1 O 0.27010(12) 0.44625(18) 0.47372(15)
O2 O 0.10254(12) 0.29966(19) 0.40723(14)
O3 O 0.14995(14) 0.1959(2) 0.54958(16)
O4 O 0.09395(14) 0.0952(2) 0.42327(17)
O5 O 0.16964(15) 0.1120(2) 0.34937(16)
O6 O 0.19414(13) 0.29539(19) 0.37497(14)
O7 O 0.08705(13) 0.5353(2) 0.39698(16)
O8 O 0.17897(13) 0.5412(2) 0.35999(16)
O9 O 0.09200(18) 0.4066(2) 0.29318(19)
H39 H 0.081(3) 0.3556(16) 0.283(3)
O10 O 0.28037(12) 0.18242(18) 0.48276(14)
H40 H 0.2900(19) 0.183(3) 0.4491(16)
Sm1 Sm 0.178491(9) 0.182207(14) 0.455332(11)
Sm2 Sm 0.164680(9) 0.427652(15) 0.428143(11)
C33 C 0.0643(5) 0.9851(7) 0.2860(6)
H41 H 0.06110 1.00180 0.32860
H42 H 0.02670 0.99030 0.24500
H43 H 0.09180 1.02290 0.28000
O11 O 0.0841(5) 0.8958(6) 0.2928(6)
H44 H 0.05540 0.85960 0.27080
C1F C 0.20489(18) -0.0231(3) 0.5249(2)
C2F C 0.1670(2) -0.0330(3) 0.5566(3)
H1F H 0.16100 0.01450 0.58070
C3F C 0.1386(2) -0.1111(4) 0.5531(3)
H2F H 0.11420 -0.11570 0.57540
C4F C 0.1459(3) -0.1829(4) 0.5168(3)
H3F H 0.12590 -0.23520 0.51350
C5F C 0.1829(2) -0.1754(3) 0.4859(3)
H4F H 0.18800 -0.22340 0.46150
C6F C 0.2134(2) -0.0971(3) 0.4899(2)
C7F C 0.2528(2) -0.0977(3) 0.4568(2)
H5F H 0.24640 -0.14080 0.42240
C8F C 0.3299(2) -0.0592(3) 0.4312(3)
H6F H 0.36400 -0.09470 0.46010
H7F H 0.30670 -0.09060 0.38680
C9F C 0.3491(2) 0.0278(3) 0.4145(2)
H8F H 0.31510 0.06090 0.38160
H9F H 0.37430 0.01820 0.39150
C10F C 0.4323(2) 0.1039(3) 0.4959(2)
H10F H 0.44660 0.08820 0.46350
C11F C 0.47107(19) 0.1551(3) 0.5577(2)
C12F C 0.5296(2) 0.1626(4) 0.5705(3)
H11F H 0.54180 0.13290 0.54050
C13F C 0.5697(2) 0.2127(4) 0.6261(3)
H12F H 0.60830 0.21680 0.63350
C14F C 0.5517(2) 0.2560(4) 0.6702(3)
H13F H 0.57860 0.28920 0.70830
C15F C 0.4940(2) 0.2516(3) 0.6594(2)
H14F H 0.48280 0.28200 0.69010
C16F C 0.45205(18) 0.2016(3) 0.6023(2)
C17F C 0.3982(3) 0.2905(5) 0.3773(3)
H15F H 0.36630 0.31510 0.33560
H16F H 0.43470 0.30750 0.37800
H17F H 0.39520 0.22750 0.37560
C18F C 0.3960(2) 0.3241(3) 0.4444(3)
C19F C 0.4419(2) 0.3741(4) 0.4932(3)
H18F H 0.47400 0.38220 0.48400
C20F C 0.4442(2) 0.4131(4) 0.5542(3)
C21F C 0.4951(3) 0.4735(5) 0.5980(4)
H19F H 0.51370 0.45390 0.64710
H20F H 0.52280 0.47240 0.57870
H21F H 0.48090 0.53250 0.59600
C22F C 0.3127(3) 0.4534(4) 0.7418(3)
H22F H 0.29870 0.50480 0.71200
H23F H 0.28820 0.44210 0.76500
H24F H 0.35220 0.46300 0.77760
C23F C 0.3108(2) 0.3745(3) 0.6955(2)
C24F C 0.2897(2) 0.2945(3) 0.7067(2)
H25F H 0.27380 0.29470 0.73910
C25F C 0.29008(18) 0.2145(3) 0.6747(2)
C26F C 0.2726(2) 0.1328(3) 0.7012(3)
H26F H 0.30650 0.09680 0.72700
H27F H 0.25590 0.14910 0.73260
H28F H 0.24430 0.10050 0.66100
C27F C 0.4757(2) -0.1579(4) 0.6322(3)
H29F H 0.50640 -0.15460 0.68060
H30F H 0.46690 -0.21850 0.61860
H31F H 0.48820 -0.12940 0.60020
C28F C 0.4215(2) -0.1124(3) 0.6280(2)
C29F C 0.3866(2) -0.1558(3) 0.6531(3)
H32F H 0.39590 -0.21390 0.66760
C30F C 0.3389(2) -0.1192(3) 0.6582(2)
C31F C 0.3048(3) -0.1731(4) 0.6878(3)
H33F H 0.26450 -0.17630 0.65260
H34F H 0.32090 -0.23140 0.69880
H35F H 0.30740 -0.14580 0.73080
C32F C 0.4352(3) 0.0357(4) 0.7668(3)
H36F H 0.44220 -0.02020 0.75070
H37F H 0.47170 0.06060 0.80080
H38F H 0.40990 0.02790 0.78930
N1F N 0.29516(16) -0.0448(3) 0.47048(19)
N2F N 0.38072(16) 0.0779(3) 0.48101(19)
O1F O 0.22990(12) 0.05375(18) 0.52628(15)
O2F O 0.39746(12) 0.20034(19) 0.59277(14)
O3F O 0.35005(14) 0.3041(2) 0.45042(16)
O4F O 0.40605(14) 0.4048(2) 0.57673(17)
O5F O 0.33036(15) 0.3880(2) 0.65063(16)
O6F O 0.30586(13) 0.20461(19) 0.62503(14)
O7F O 0.41295(13) -0.0353(2) 0.60302(16)
O8F O 0.32103(13) -0.0412(2) 0.64001(16)
O9F O 0.40800(18) 0.0934(2) 0.70682(19)
H39F H 0.419(3) 0.1444(16) 0.717(3)
O10F O 0.21963(12) 0.31758(18) 0.51724(14)
H40F H 0.2100(19) 0.317(3) 0.5509(16)
Sm1F Sm 0.321509(9) 0.317793(14) 0.544668(11)
Sm2F Sm 0.335320(9) 0.072348(15) 0.571857(11)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
C1 C2 1.403 1_555 1_555
C2 H1 0.930 1_555 1_555
C3 C2 1.376 1_555 1_555
H2 C3 0.932 1_555 1_555
C4 C3 1.386 1_555 1_555
H3 C4 0.931 1_555 1_555
C5 C4 1.366 1_555 1_555
H4 C5 0.930 1_555 1_555
C6 C1 1.408 1_555 1_555
C7 C6 1.453 1_555 1_555
H5 C7 0.929 1_555 1_555
C8 H6 0.970 1_555 1_555
H7 C8 0.970 1_555 1_555
C9 C8 1.504 1_555 1_555
H8 C9 0.971 1_555 1_555
H9 C9 0.970 1_555 1_555
C10 H10 0.930 1_555 1_555
C11 C10 1.447 1_555 1_555
C12 C11 1.401 1_555 1_555
H11 C12 0.930 1_555 1_555
C13 C12 1.379 1_555 1_555
H12 C13 0.930 1_555 1_555
C14 C13 1.365 1_555 1_555
H13 C14 0.930 1_555 1_555
C15 C14 1.390 1_555 1_555
H14 C15 0.931 1_555 1_555
C16 C11 1.414 1_555 1_555
C17 H15 0.960 1_555 1_555
H16 C17 0.962 1_555 1_555
H17 C17 0.960 1_555 1_555
C18 C17 1.510 1_555 1_555
C19 C18 1.383 1_555 1_555
H18 C19 0.930 1_555 1_555
C20 C19 1.377 1_555 1_555
C21 C20 1.517 1_555 1_555
H19 C21 0.960 1_555 1_555
H20 C21 0.958 1_555 1_555
H21 C21 0.961 1_555 1_555
C22 H22 0.961 1_555 1_555
H23 C22 0.962 1_555 1_555
H24 C22 0.959 1_555 1_555
C23 C22 1.525 1_555 1_555
C24 C23 1.391 1_555 1_555
H25 C24 0.930 1_555 1_555
C25 C24 1.388 1_555 1_555
C26 C25 1.505 1_555 1_555
H26 C26 0.959 1_555 1_555
H27 C26 0.959 1_555 1_555
H28 C26 0.959 1_555 1_555
C27 H29 0.960 1_555 1_555
H30 C27 0.960 1_555 1_555
H31 C27 0.961 1_555 1_555
C28 C27 1.515 1_555 1_555
C29 C28 1.386 1_555 1_555
H32 C29 0.929 1_555 1_555
C30 C29 1.387 1_555 1_555
C31 C30 1.513 1_555 1_555
H33 C31 0.960 1_555 1_555
H34 C31 0.960 1_555 1_555
H35 C31 0.961 1_555 1_555
C32 H36 0.959 1_555 1_555
H37 C32 0.960 1_555 1_555
H38 C32 0.961 1_555 1_555
N1 C7 1.274 1_555 1_555
N2 C9 1.464 1_555 1_555
O1 C1 1.325 1_555 1_555
O2 C16 1.318 1_555 1_555
O3 C18 1.272 1_555 1_555
O4 C20 1.263 1_555 1_555
O5 C23 1.258 1_555 1_555
O6 C25 1.275 1_555 1_555
O7 C28 1.260 1_555 1_555
O8 C30 1.265 1_555 1_555
O9 C32 1.424 1_555 1_555
H39 O9 0.819 1_555 1_555
O10 H40 0.840 1_555 1_555
Sm1 O2 2.492 1_555 1_555
Sm2 N1 2.593 1_555 1_555
C33 H41 0.960 1_555 1_555
H42 C33 0.960 1_555 1_555
H43 C33 0.958 1_555 1_555
O11 C33 1.433 1_555 1_555
H44 O11 0.865 1_555 1_555
C1F C2F 1.403 1_555 1_555
C2F H1F 0.930 1_555 1_555
C3F C2F 1.376 1_555 1_555
H2F C3F 0.932 1_555 1_555
C4F C3F 1.386 1_555 1_555
H3F C4F 0.931 1_555 1_555
C5F C4F 1.366 1_555 1_555
H4F C5F 0.930 1_555 1_555
C6F C1F 1.408 1_555 1_555
C7F C6F 1.453 1_555 1_555
H5F C7F 0.929 1_555 1_555
C8F H6F 0.970 1_555 1_555
H7F C8F 0.970 1_555 1_555
C9F C8F 1.504 1_555 1_555
H8F C9F 0.971 1_555 1_555
H9F C9F 0.970 1_555 1_555
C10F H10F 0.930 1_555 1_555
C11F C10F 1.447 1_555 1_555
C12F C11F 1.401 1_555 1_555
H11F C12F 0.930 1_555 1_555
C13F C12F 1.379 1_555 1_555
H12F C13F 0.930 1_555 1_555
C14F C13F 1.365 1_555 1_555
H13F C14F 0.930 1_555 1_555
C15F C14F 1.390 1_555 1_555
H14F C15F 0.931 1_555 1_555
C16F C11F 1.414 1_555 1_555
C17F H15F 0.960 1_555 1_555
H16F C17F 0.962 1_555 1_555
H17F C17F 0.960 1_555 1_555
C18F C17F 1.510 1_555 1_555
C19F C18F 1.383 1_555 1_555
H18F C19F 0.930 1_555 1_555
C20F C19F 1.377 1_555 1_555
C21F C20F 1.517 1_555 1_555
H19F C21F 0.960 1_555 1_555
H20F C21F 0.958 1_555 1_555
H21F C21F 0.961 1_555 1_555
C22F H22F 0.961 1_555 1_555
H23F C22F 0.962 1_555 1_555
H24F C22F 0.959 1_555 1_555
C23F C22F 1.525 1_555 1_555
C24F C23F 1.391 1_555 1_555
H25F C24F 0.930 1_555 1_555
C25F C24F 1.388 1_555 1_555
C26F C25F 1.505 1_555 1_555
H26F C26F 0.959 1_555 1_555
H27F C26F 0.959 1_555 1_555
H28F C26F 0.959 1_555 1_555
C27F H29F 0.960 1_555 1_555
H30F C27F 0.960 1_555 1_555
H31F C27F 0.961 1_555 1_555
C28F C27F 1.515 1_555 1_555
C29F C28F 1.386 1_555 1_555
H32F C29F 0.929 1_555 1_555
C30F C29F 1.387 1_555 1_555
C31F C30F 1.513 1_555 1_555
H33F C31F 0.960 1_555 1_555
H34F C31F 0.960 1_555 1_555
H35F C31F 0.961 1_555 1_555
C32F H36F 0.959 1_555 1_555
H37F C32F 0.960 1_555 1_555
H38F C32F 0.961 1_555 1_555
N1F C7F 1.274 1_555 1_555
N2F C9F 1.464 1_555 1_555
O1F Sm1 2.444 1_555 1_555
O2F C16F 1.318 1_555 1_555
O3F C18F 1.272 1_555 1_555
O4F C20F 1.263 1_555 1_555
O5F C23F 1.258 1_555 1_555
O6F C25F 1.275 1_555 1_555
O7F C28F 1.260 1_555 1_555
O8F C30F 1.265 1_555 1_555
O9F C32F 1.424 1_555 1_555
H39F O9F 0.819 1_555 1_555
O10F Sm1 2.404 1_555 1_555
H40F O10F 0.840 1_555 1_555
Sm1F O1 2.444 1_555 1_555
Sm2F O10 2.422 1_555 1_555
C5 C6 1.404 1_555 1_555
C8 N1 1.468 1_555 1_555
C10 N2 1.274 1_555 1_555
C15 C16 1.412 1_555 1_555
N2 Sm2 2.625 1_555 1_555
O1 Sm2 2.438 1_555 1_555
O2 Sm2 2.423 1_555 1_555
O3 Sm1 2.388 1_555 1_555
O4 Sm1 2.359 1_555 1_555
O5 Sm1 2.366 1_555 1_555
O6 Sm1 2.552 1_555 1_555
O6 Sm2 2.564 1_555 1_555
O7 Sm2 2.424 1_555 1_555
O8 Sm2 2.363 1_555 1_555
O9 Sm2 2.598 1_555 1_555
O10 Sm1 2.402 1_555 1_555
O10 Sm1F 2.404 1_555 1_555
Sm2 O10F 2.422 1_555 1_555
C1F O1F 1.325 1_555 1_555
C5F C6F 1.404 1_555 1_555
C8F N1F 1.468 1_555 1_555
C10F N2F 1.274 1_555 1_555
C15F C16F 1.412 1_555 1_555
N1F Sm2F 2.593 1_555 1_555
N2F Sm2F 2.625 1_555 1_555
O1F Sm2F 2.438 1_555 1_555
O2F Sm1F 2.492 1_555 1_555
O2F Sm2F 2.423 1_555 1_555
O3F Sm1F 2.388 1_555 1_555
O4F Sm1F 2.359 1_555 1_555
O5F Sm1F 2.366 1_555 1_555
O6F Sm1F 2.552 1_555 1_555
O6F Sm2F 2.564 1_555 1_555
O7F Sm2F 2.424 1_555 1_555
O8F Sm2F 2.363 1_555 1_555
O9F Sm2F 2.598 1_555 1_555
O10F Sm1F 2.402 1_555 1_555
#END

data_CSD_CIF_MAGNUE
_audit_creation_date 2005-01-17
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD MAGNUE
_database_code_depnum_ccdc_archive 'CCDC 238851'
_chemical_formula_sum 'C19.5 H11.5 F10 N2 Pt1'
_chemical_formula_moiety
;
C18 H8 F10 N2 Pt1,0.25(C6 H14)
;
_journal_coden_Cambridge 222
_journal_year 2004
_journal_page_first 2733
_journal_name_full 'Dalton Trans. '
loop_
_publ_author_name
"J.M.Casas"
"B.E.Diosdado"
"L.R.Favello"
"J.Fornies"
"A.Martin"
"A.J.Rueda"
_chemical_name_systematic
;
cis-(2-(Aminomethyl)pyridine-N,N')-bis(pentafluorophenyl)-platinum(ii) 
n-hexane solvate
;
_cell_volume   4074.142
_exptl_crystal_density_diffrn 2.148
_exptl_crystal_preparation 'n-hexane/dichloromethane'
_diffrn_ambient_temperature 173
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.0296
_refine_ls_wR_factor_gt 0.0296
_symmetry_cell_setting orthorhombic
_symmetry_space_group_name_H-M 'P b c a'
_symmetry_Int_Tables_number 61
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2+x,y,1/2-z
3 x,1/2-y,1/2+z
4 1/2-x,1/2+y,z
5 -x,-y,-z
6 -1/2-x,-y,-1/2+z
7 -x,-1/2+y,-1/2-z
8 -1/2+x,-1/2-y,-z
_cell_length_a 22.385(2)
_cell_length_b 7.3817(9)
_cell_length_c 24.656(4)
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 8
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
F 0.64
N 0.68
Pt 1.50
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Pt1 Pt 0.682476(9) 0.46807(3) 0.326689(9)
F1 F 0.64918(19) 0.1347(5) 0.40083(15)
F2 F 0.6407(2) 0.0964(6) 0.50876(17)
F3 F 0.6566(2) 0.3851(6) 0.57525(14)
F4 F 0.6881(2) 0.7116(6) 0.53285(15)
F5 F 0.69998(18) 0.7527(5) 0.42580(15)
F6 F 0.57504(17) 0.2030(6) 0.29807(18)
F7 F 0.45646(18) 0.2536(7) 0.29466(19)
F8 F 0.40851(16) 0.5807(7) 0.31764(17)
F9 F 0.48121(18) 0.8632(6) 0.3445(2)
F10 F 0.59945(17) 0.8163(5) 0.35034(18)
N1 N 0.6960(2) 0.4808(7) 0.2433(2)
N2 N 0.7747(2) 0.4204(7) 0.32303(19)
H1 H 0.79330 0.48440 0.35020
H2 H 0.78190 0.29920 0.32870
C1 C 0.6755(2) 0.4448(9) 0.4078(2)
C2 C 0.6602(3) 0.2837(9) 0.4324(2)
C3 C 0.6549(3) 0.2594(10) 0.4877(3)
C4 C 0.6629(3) 0.4034(10) 0.5215(3)
C5 C 0.6786(3) 0.5692(9) 0.4996(3)
C6 C 0.6843(3) 0.585(1) 0.4438(2)
C7 C 0.5935(3) 0.5073(9) 0.3246(2)
C8 C 0.5545(3) 0.3709(10) 0.3107(3)
C9 C 0.4928(3) 0.3929(10) 0.3080(3)
C10 C 0.4679(3) 0.5581(10) 0.3195(3)
C11 C 0.5050(3) 0.6995(10) 0.3336(3)
C12 C 0.5661(3) 0.6704(9) 0.3363(2)
C13 C 0.7536(3) 0.4700(8) 0.2270(2)
C14 C 0.7676(3) 0.4625(9) 0.1726(2)
H3 H 0.80820 0.45260 0.16170
C15 C 0.7230(3) 0.4692(10) 0.1339(3)
H4 H 0.73250 0.46530 0.09630
C16 C 0.6642(3) 0.4819(9) 0.1511(3)
H5 H 0.63260 0.48810 0.12540
C17 C 0.6520(3) 0.4853(9) 0.2055(2)
H6 H 0.61160 0.49110 0.21710
C18 C 0.7998(3) 0.4741(9) 0.2704(2)
H7 H 0.83280 0.39080 0.26070
H8 H 0.81650 0.59790 0.27330
C19 C 0.5161(8) 0.879(4) 0.5516(9)
H9 H 0.52180 1.00350 0.53870
H10 H 0.55010 0.84370 0.57430
H11 H 0.47920 0.87170 0.57280
C20 C 0.5119(8) 0.752(3) 0.5030(9)
H12 H 0.54870 0.75930 0.48080
H13 H 0.47740 0.78470 0.48000
C21 C 0.5041(8) 0.559(3) 0.5252(6)
H14 H 0.46870 0.55210 0.54910
H15 H 0.53980 0.52160 0.54600
C21D C 0.4959(8) 0.441(3) 0.4748(6)
C20D C 0.4881(8) 0.248(3) 0.4970(9)
C19D C 0.4839(8) 0.121(4) 0.4484(9)
H9D H 0.47820 -0.00350 0.46130
H10D H 0.44990 0.15630 0.42570
H11D H 0.52080 0.12830 0.42720
H12D H 0.45130 0.24070 0.51920
H13D H 0.52260 0.21530 0.52000
H14D H 0.53130 0.44790 0.45090
H15D H 0.46020 0.47840 0.45400
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Pt1 N1 2.080 1_555 1_555
F1 C2 1.370 1_555 1_555
F2 C3 1.348 1_555 1_555
F3 C4 1.340 1_555 1_555
F4 C5 1.350 1_555 1_555
F5 C6 1.361 1_555 1_555
F6 C8 1.358 1_555 1_555
F7 C9 1.352 1_555 1_555
F8 C10 1.341 1_555 1_555
F9 C11 1.348 1_555 1_555
F10 C12 1.355 1_555 1_555
N1 C13 1.353 1_555 1_555
N2 Pt1 2.096 1_555 1_555
H1 N2 0.919 1_555 1_555
H2 N2 0.920 1_555 1_555
C1 Pt1 2.013 1_555 1_555
C2 C1 1.378 1_555 1_555
C3 C2 1.380 1_555 1_555
C4 C3 1.363 1_555 1_555
C5 C4 1.383 1_555 1_555
C6 C1 1.378 1_555 1_555
C7 Pt1 2.013 1_555 1_555
C8 C7 1.376 1_555 1_555
C9 C8 1.392 1_555 1_555
C10 C9 1.370 1_555 1_555
C11 C10 1.378 1_555 1_555
C12 C7 1.382 1_555 1_555
C13 C14 1.379 1_555 1_555
C14 H3 0.951 1_555 1_555
C15 C14 1.382 1_555 1_555
H4 C15 0.952 1_555 1_555
C16 C15 1.386 1_555 1_555
H5 C16 0.951 1_555 1_555
C17 N1 1.356 1_555 1_555
H6 C17 0.949 1_555 1_555
C18 N2 1.469 1_555 1_555
H7 C18 0.990 1_555 1_555
H8 C18 0.990 1_555 1_555
C19 H9 0.981 1_555 1_555
H10 C19 0.980 1_555 1_555
H11 C19 0.979 1_555 1_555
C20 C19 1.524 1_555 1_555
H12 C20 0.991 1_555 1_555
H13 C20 0.988 1_555 1_555
C21 C20 1.536 1_555 1_555
H14 C21 0.989 1_555 1_555
H15 C21 0.989 1_555 1_555
C21D C21 1.529 1_555 1_555
C20D C21D 1.536 1_555 1_555
C19D C20D 1.524 1_555 1_555
H9D C19D 0.981 1_555 1_555
H10D C19D 0.980 1_555 1_555
H11D C19D 0.979 1_555 1_555
H12D C20D 0.991 1_555 1_555
H13D C20D 0.988 1_555 1_555
H14D C21D 0.989 1_555 1_555
H15D C21D 0.989 1_555 1_555
C5 C6 1.387 1_555 1_555
C11 C12 1.386 1_555 1_555
C13 C18 1.488 1_555 1_555
C16 C17 1.369 1_555 1_555
#END

data_CSD_CIF_MAKZIH
_audit_creation_date 2000-07-24
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD MAKZIH
_database_code_depnum_ccdc_archive 'CCDC 128892'
_chemical_formula_sum 'C34 H37 Cl3 Fe2 N4 O10'
_chemical_formula_moiety
;
C34 H37 Cl2 Fe2 N4 O6 1+,Cl1 O4 1-
;
_journal_coden_Cambridge 1241
_journal_volume 11
_journal_year 2000
_journal_page_first 7
_journal_name_full 'J.Braz.Chem.Soc. '
loop_
_publ_author_name
"A.Horn Junior"
"A.Neves"
"I.Vencato"
"V.Drago"
"C.Zucco"
"R.Werner"
"W.Haase"
_chemical_name_systematic
;
(μ₂-Acetato-O,O')-bis(μ₂-(N-(2-oxybenzyl)-N-(2-pyridylmethyl)-3-chloro-2
-oxy-propylamine))-di-iron(iii) perchlorate
;
_cell_volume   3803.512
_exptl_crystal_colour 'violet'
_exptl_crystal_density_diffrn 1.536
_exptl_crystal_preparation 'methanol/acetonitrile'
_diffrn_ambient_temperature 293
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.0438
_refine_ls_wR_factor_gt 0.0438
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 21/n'
_symmetry_Int_Tables_number 14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2-x,1/2+y,1/2-z
3 -x,-y,-z
4 -1/2+x,-1/2-y,-1/2+z
_cell_length_a 12.284(3)
_cell_length_b 13.642(3)
_cell_length_c 23.040(5)
_cell_angle_alpha 90
_cell_angle_beta 99.90(3)
_cell_angle_gamma 90
_cell_formula_units_Z 4
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
Cl 0.99
Fe 1.32
N 0.68
O 0.68
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Fe1 Fe 0.26561(5) 0.28161(4) 0.15892(2)
Fe2 Fe 0.26633(5) 0.24111(5) 0.02922(3)
Cl1 Cl -0.10204(11) 0.06858(12) 0.04221(6)
Cl2 Cl 0.40333(12) 0.53375(9) 0.13087(6)
O1 O 0.3645(2) 0.3002(2) 0.10348(12)
O2 O 0.1954(2) 0.1877(2) 0.09230(12)
O3 O 0.1622(2) 0.3862(2) 0.11988(12)
O4 O 0.1819(3) 0.3698(2) 0.02559(13)
N1 N 0.1442(3) 0.2022(3) 0.19884(14)
N2 N 0.4003(3) 0.3059(3) -0.00862(15)
C1 C 0.1060(4) 0.2685(4) 0.2433(2)
H1 H 0.07640 0.32830 0.22390
H2 H 0.04690 0.23650 0.25920
C2 C 0.3524(4) 0.3471(4) -0.0675(2)
H3 H 0.40960 0.38250 -0.08300
H4 H 0.29480 0.39360 -0.06270
C3 C 0.1915(4) 0.1095(3) 0.22644(19)
H5 H 0.16770 0.05540 0.20000
H6 H 0.16260 0.09850 0.26250
C4 C 0.4882(4) 0.2330(3) -0.0129(2)
H7 H 0.55950 0.26550 -0.00510
H8 H 0.47790 0.20750 -0.05270
C5 C 0.0518(4) 0.1827(4) 0.15015(18)
H9 H 0.01270 0.24330 0.13850
H10 H 0.00020 0.13740 0.16330
C6 C 0.4436(4) 0.3873(3) 0.03179(19)
H11 H 0.39110 0.44110 0.02730
H12 H 0.51260 0.41110 0.02210
C7 C 0.0955(3) 0.1388(3) 0.09713(18)
H13 H 0.11130 0.06910 0.10470
C8 C 0.4622(4) 0.3505(3) 0.09557(19)
H14 H 0.52250 0.30260 0.10000
C9 C 0.0129(4) 0.1486(4) 0.0413(2)
H15 H 0.04800 0.13280 0.00790
H16 H -0.01300 0.21580 0.03700
O5 O 0.3048(2) 0.3622(2) 0.22571(12)
C10 C 0.4949(4) 0.4308(4) 0.1404(2)
H17 H 0.56890 0.45290 0.13770
H18 H 0.49680 0.40400 0.17960
C11 C 0.2944(4) 0.3391(3) 0.28140(19)
C12 C 0.1975(4) 0.2939(3) 0.29284(19)
C13 C 0.1905(5) 0.2723(4) 0.3514(2)
H19 H 0.12700 0.24260 0.35990
C14 C 0.2750(6) 0.2938(4) 0.3967(2)
H20 H 0.26820 0.27960 0.43530
C15 C 0.3700(6) 0.3366(5) 0.3845(2)
H21 H 0.42780 0.35050 0.41510
C16 C 0.3801(4) 0.3591(4) 0.3274(2)
H22 H 0.44470 0.38780 0.31970
O6 O 0.1986(3) 0.1975(2) -0.04465(13)
C17 C 0.2291(4) 0.2008(4) -0.09778(19)
C18 C 0.3049(4) 0.2703(4) -0.1110(2)
C19 C 0.3337(5) 0.2686(5) -0.1674(2)
H23 H 0.38480 0.31390 -0.17660
C20 C 0.2887(5) 0.2022(6) -0.2093(2)
H24 H 0.30870 0.20300 -0.24640
C21 C 0.2138(5) 0.1343(5) -0.1962(2)
H25 H 0.18330 0.08900 -0.22460
C22 C 0.1835(4) 0.1329(4) -0.1411(2)
H26 H 0.13270 0.08680 -0.13260
N3 N 0.3667(3) 0.1698(3) 0.20758(16)
C23 C 0.3149(4) 0.1102(3) 0.24031(19)
C24 C 0.3726(5) 0.0506(4) 0.2832(2)
H27 H 0.33510 0.01000 0.30550
C25 C 0.4859(5) 0.0519(5) 0.2927(3)
H28 H 0.52590 0.01190 0.32140
C26 C 0.5401(5) 0.1129(5) 0.2594(3)
H29 H 0.61690 0.11500 0.26520
C27 C 0.4779(4) 0.1706(4) 0.2174(2)
H30 H 0.51410 0.21190 0.19480
N4 N 0.3907(3) 0.1258(3) 0.04394(17)
C28 C 0.4886(4) 0.1491(3) 0.0295(2)
C29 C 0.5832(5) 0.0969(4) 0.0511(3)
H31 H 0.65070 0.11470 0.04120
C30 C 0.5761(6) 0.0183(5) 0.0875(3)
H32 H 0.63930 -0.01700 0.10280
C31 C 0.4763(6) -0.0078(4) 0.1011(3)
H33 H 0.47000 -0.06200 0.12480
C32 C 0.3860(5) 0.0473(4) 0.0791(2)
H34 H 0.31810 0.03010 0.08880
C33 C 0.1543(4) 0.4182(3) 0.06799(19)
C34 C 0.1122(5) 0.5202(4) 0.0561(2)
H35 H 0.09450 0.54800 0.09170
H36 H 0.04710 0.51890 0.02640
H37 H 0.16800 0.55940 0.04280
Cl3 Cl 0.78511(11) 0.36433(13) 0.09749(8)
O7 O 0.8957(4) 0.3745(4) 0.0932(3)
O8 O 0.7131(5) 0.3945(7) 0.0504(3)
O9 O 0.7555(7) 0.2851(5) 0.1256(4)
O10 O 0.7646(7) 0.4415(7) 0.1369(5)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Fe1 O1 1.925 1_555 1_555
Fe2 O1 2.079 1_555 1_555
Cl1 C9 1.788 1_555 1_555
Cl2 C10 1.789 1_555 1_555
O1 C8 1.421 1_555 1_555
O2 Fe1 2.070 1_555 1_555
O3 Fe1 2.016 1_555 1_555
O4 Fe2 2.033 1_555 1_555
N1 Fe1 2.172 1_555 1_555
N2 Fe2 2.178 1_555 1_555
C1 N1 1.501 1_555 1_555
H1 C1 0.970 1_555 1_555
H2 C1 0.971 1_555 1_555
C2 N2 1.493 1_555 1_555
H3 C2 0.970 1_555 1_555
H4 C2 0.971 1_555 1_555
C3 N1 1.488 1_555 1_555
H5 C3 0.970 1_555 1_555
H6 C3 0.970 1_555 1_555
C4 N2 1.484 1_555 1_555
H7 C4 0.970 1_555 1_555
H8 C4 0.969 1_555 1_555
C5 N1 1.476 1_555 1_555
H9 C5 0.970 1_555 1_555
H10 C5 0.970 1_555 1_555
C6 N2 1.487 1_555 1_555
H11 C6 0.971 1_555 1_555
H12 C6 0.969 1_555 1_555
C7 O2 1.418 1_555 1_555
H13 C7 0.980 1_555 1_555
C8 C6 1.532 1_555 1_555
H14 C8 0.980 1_555 1_555
C9 C7 1.501 1_555 1_555
H15 C9 0.969 1_555 1_555
H16 C9 0.970 1_555 1_555
O5 Fe1 1.885 1_555 1_555
C10 C8 1.512 1_555 1_555
H17 C10 0.970 1_555 1_555
H18 C10 0.971 1_555 1_555
C11 O5 1.348 1_555 1_555
C12 C1 1.498 1_555 1_555
C13 C12 1.398 1_555 1_555
H19 C13 0.929 1_555 1_555
C14 C13 1.371 1_555 1_555
H20 C14 0.928 1_555 1_555
C15 C14 1.376 1_555 1_555
H21 C15 0.930 1_555 1_555
C16 C11 1.386 1_555 1_555
H22 C16 0.929 1_555 1_555
O6 Fe2 1.859 1_555 1_555
C17 O6 1.341 1_555 1_555
C18 C2 1.497 1_555 1_555
C19 C18 1.404 1_555 1_555
H23 C19 0.931 1_555 1_555
C20 C19 1.369 1_555 1_555
H24 C20 0.929 1_555 1_555
C21 C20 1.375 1_555 1_555
H25 C21 0.931 1_555 1_555
C22 C17 1.406 1_555 1_555
H26 C22 0.930 1_555 1_555
N3 Fe1 2.156 1_555 1_555
C23 C3 1.494 1_555 1_555
C24 C23 1.378 1_555 1_555
H27 C24 0.930 1_555 1_555
C25 C24 1.371 1_555 1_555
H28 C25 0.930 1_555 1_555
C26 C25 1.378 1_555 1_555
H29 C26 0.930 1_555 1_555
C27 N3 1.346 1_555 1_555
H30 C27 0.931 1_555 1_555
N4 Fe2 2.178 1_555 1_555
C28 C4 1.504 1_555 1_555
C29 C28 1.381 1_555 1_555
H31 C29 0.929 1_555 1_555
C30 C29 1.373 1_555 1_555
H32 C30 0.930 1_555 1_555
C31 C30 1.364 1_555 1_555
H33 C31 0.930 1_555 1_555
C32 N4 1.350 1_555 1_555
H34 C32 0.930 1_555 1_555
C33 O3 1.261 1_555 1_555
C34 C33 1.493 1_555 1_555
H35 C34 0.962 1_555 1_555
H36 C34 0.959 1_555 1_555
H37 C34 0.960 1_555 1_555
Cl3 O7 1.386 1_555 1_555
O8 Cl3 1.341 1_555 1_555
O9 Cl3 1.342 1_555 1_555
O10 Cl3 1.440 1_555 1_555
Fe2 O2 1.959 1_555 1_555
O4 C33 1.272 1_555 1_555
C5 C7 1.538 1_555 1_555
C11 C12 1.405 1_555 1_555
C15 C16 1.377 1_555 1_555
C17 C18 1.399 1_555 1_555
C21 C22 1.383 1_555 1_555
N3 C23 1.342 1_555 1_555
C26 C27 1.373 1_555 1_555
N4 C28 1.340 1_555 1_555
C31 C32 1.363 1_555 1_555
#END

data_CSD_CIF_MALZEE
_audit_creation_date 2000-07-25
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD MALZEE
_database_code_depnum_ccdc_archive 'CCDC 143626'
_chemical_formula_sum 'C38 H38 N1 O1 P2 Se2 Yb1'
_chemical_formula_moiety
;
C34 H30 N1 P2 Se2 Yb1,C4 H8 O1
;
_journal_coden_Cambridge 9
_journal_volume 39
_journal_year 2000
_journal_page_first 1216
_journal_name_full 'Inorg.Chem. '
loop_
_publ_author_name
"C.G.Pernin"
"J.A.Ibers"
_chemical_name_systematic
;
bis(η⁵-Cyclopentadienyl)-(bis(diphenylselenophosphoryl)imide-Se,Se')-ytterb
ium tetrahydrofuran solvate
;
_chemical_melting_point 471.15
_cell_volume   3558.760
_exptl_crystal_colour 'orange'
_exptl_crystal_density_diffrn 1.713
_exptl_special_details
;
Melting point range 471.15-473.15K

;
_diffrn_ambient_temperature 153
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.0321
_refine_ls_wR_factor_gt 0.0321
_symmetry_cell_setting triclinic
_symmetry_space_group_name_H-M 'P -1'
_symmetry_Int_Tables_number 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,-z
_cell_length_a 12.087(4)
_cell_length_b 12.429(4)
_cell_length_c 23.990(7)
_cell_angle_alpha 89.406(5)
_cell_angle_beta 86.368(5)
_cell_angle_gamma 81.664(5)
_cell_formula_units_Z 4
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
N 0.68
O 0.68
P 1.05
Se 1.22
Yb 1.94
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Yb1 Yb 0.957613(14) 0.301242(14) 0.782224(6)
Yb2 Yb 1.036231(14) 0.794190(14) 0.712350(6)
Se1 Se 0.88464(3) 0.14215(3) 0.855702(16)
Se2 Se 1.07224(3) 0.61274(3) 0.639626(16)
Se3 Se 0.92411(3) 0.46589(4) 0.864426(17)
Se4 Se 1.10146(3) 0.93663(3) 0.628654(16)
P1 P 0.72848(8) 0.22767(8) 0.89289(4)
P2 P 1.24241(8) 0.61952(8) 0.60658(4)
P3 P 0.75106(8) 0.46050(8) 0.89346(4)
P4 P 1.26754(8) 0.85341(8) 0.60338(4)
N1 N 0.6986(2) 0.3541(2) 0.87954(12)
N2 N 1.2937(3) 0.7275(2) 0.61753(12)
C1 C 1.1877(4) 0.8562(5) 0.77286(19)
H1 H 1.21740 0.92080 0.76250
C2 C 0.7690(4) 0.3724(6) 0.74154(18)
H2 H 0.70990 0.40170 0.76750
C3 C 0.8492(6) 0.4294(4) 0.7135(2)
H3 H 0.85340 0.50490 0.71640
C4 C 1.0949(4) 0.8510(4) 0.80779(18)
H4 H 1.04810 0.91090 0.82520
C5 C 0.9187(5) 0.3561(5) 0.6817(2)
H5 H 0.98090 0.37220 0.65850
C6 C 1.0814(5) 0.7429(6) 0.8133(2)
H6 H 1.02430 0.71480 0.83550
C7 C 1.1672(6) 0.6825(4) 0.7804(2)
H7 H 1.17950 0.60580 0.77600
C8 C 0.8869(4) 0.2570(5) 0.6878(2)
H8 H 0.92330 0.19230 0.67000
C9 C 0.7939(4) 0.2648(5) 0.7236(2)
H9 H 0.75340 0.20720 0.73440
C10 C 1.2304(5) 0.7550(6) 0.75541(19)
H10 H 1.29380 0.73690 0.73000
C11 C 1.1547(4) 0.2972(6) 0.8181(2)
H11 H 1.15990 0.33550 0.85170
C12 C 0.8501(4) 0.8745(5) 0.6708(2)
H12 H 0.85510 0.90430 0.63420
C13 C 1.1598(4) 0.3401(4) 0.7623(3)
H13 H 1.16850 0.41220 0.75140
C14 C 0.8517(4) 0.9314(4) 0.7196(3)
H14 H 0.85610 1.00680 0.72280
C15 C 1.1494(4) 0.2533(5) 0.7276(2)
H15 H 1.15120 0.25540 0.68800
C16 C 0.8455(4) 0.8571(4) 0.7640(2)
H16 H 0.84680 0.87290 0.80260
C17 C 1.1363(4) 0.1662(5) 0.7596(3)
H17 H 1.12550 0.09720 0.74610
C18 C 0.8372(4) 0.7557(4) 0.7411(2)
H18 H 0.83060 0.69080 0.76150
C19 C 1.1409(4) 0.1911(5) 0.8133(2)
H19 H 1.13530 0.14210 0.84370
C20 C 0.8403(3) 0.7668(4) 0.68318(19)
H20 H 0.83640 0.71090 0.65700
C21 C 0.6099(3) 0.1685(3) 0.87075(15)
C22 C 1.3365(3) 0.5125(3) 0.63720(14)
C23 C 0.5941(4) 0.0652(3) 0.88967(18)
H21 H 0.64830 0.02430 0.91150
C24 C 1.4198(3) 0.5349(3) 0.67055(16)
H22 H 1.42760 0.60820 0.67810
C25 C 0.4994(4) 0.0223(4) 0.87668(19)
H23 H 0.48840 -0.04790 0.88990
C26 C 1.4918(4) 0.4509(4) 0.69298(17)
H24 H 1.54820 0.46650 0.71620
C27 C 0.4218(4) 0.0805(4) 0.84485(18)
H25 H 0.35680 0.05090 0.83620
C28 C 1.4810(4) 0.3445(4) 0.68138(18)
H26 H 1.53110 0.28690 0.69620
C29 C 1.3988(4) 0.3213(4) 0.64859(18)
H27 H 1.39160 0.24790 0.64100
C30 C 0.4377(4) 0.1828(4) 0.82516(18)
H28 H 0.38420 0.22290 0.80270
C31 C 1.3261(3) 0.4052(3) 0.62649(16)
H29 H 1.26890 0.38900 0.60390
C32 C 0.5317(3) 0.2264(3) 0.83827(16)
H30 H 0.54240 0.29650 0.82490
C33 C 0.7261(3) 0.2034(3) 0.96771(15)
C34 C 1.2524(3) 0.5871(3) 0.53308(15)
C35 C 0.8160(3) 0.1500(4) 0.99478(16)
H31 H 0.88260 0.11970 0.97410
C36 C 1.1634(3) 0.5594(4) 0.50470(16)
H32 H 1.09330 0.55530 0.52420
C37 C 0.8077(4) 0.1413(4) 1.05305(17)
H33 H 0.86880 0.10370 1.07180
C38 C 1.1778(4) 0.5376(4) 0.44743(17)
H34 H 1.11710 0.51890 0.42800
C39 C 0.7135(4) 0.1860(4) 1.08335(17)
H35 H 0.71040 0.18200 1.12300
C40 C 1.2784(4) 0.5430(4) 0.41926(18)
H36 H 1.28700 0.52900 0.38030
C41 C 0.6222(4) 0.2372(4) 1.05640(17)
H37 H 0.55540 0.26570 1.07750
C42 C 1.3687(4) 0.5690(4) 0.44704(17)
H38 H 1.43910 0.57160 0.42740
C43 C 0.6283(3) 0.2468(3) 0.99926(15)
H39 H 0.56600 0.28300 0.98100
C44 C 1.3547(3) 0.5909(3) 0.50346(16)
H40 H 1.41600 0.60890 0.52250
C45 C 0.6614(3) 0.5711(3) 0.86272(15)
C46 C 1.3729(3) 0.9111(3) 0.63870(14)
C47 C 0.5654(4) 0.5532(4) 0.83798(16)
H41 H 0.54470 0.48230 0.83850
C48 C 1.3502(3) 1.0133(3) 0.66304(15)
H42 H 1.28130 1.05820 0.65710
C49 C 0.4992(4) 0.6378(4) 0.81243(18)
H43 H 0.43400 0.62500 0.79490
C50 C 1.4265(4) 1.0505(4) 0.69569(16)
H44 H 1.40950 1.12020 0.71260
C51 C 0.5291(5) 0.7410(4) 0.8127(2)
H45 H 0.48380 0.79930 0.79550
C52 C 1.5267(4) 0.9870(4) 0.70378(17)
H46 H 1.57860 1.01220 0.72690
C53 C 0.6231(4) 0.7601(4) 0.8374(2)
H47 H 0.64310 0.83130 0.83710
C54 C 1.5525(3) 0.8865(4) 0.67835(18)
H48 H 1.62300 0.84350 0.68300
C55 C 0.6893(4) 0.6759(3) 0.8629(2)
H49 H 0.75410 0.68970 0.88050
C56 C 1.4752(3) 0.8484(3) 0.64596(17)
H50 H 1.49260 0.77900 0.62870
C57 C 0.7412(3) 0.4863(3) 0.96851(16)
C58 C 1.2876(3) 0.8763(3) 0.52851(14)
C59 C 1.2032(4) 0.8630(4) 0.49511(17)
H51 H 1.13320 0.84870 0.51150
C60 C 0.8272(4) 0.4458(4) 1.00141(18)
H52 H 0.89600 0.41080 0.98440
C61 C 1.2190(4) 0.8702(4) 0.43712(18)
H53 H 1.15960 0.86180 0.41420
C62 C 0.8143(4) 0.4556(4) 1.05859(19)
H54 H 0.87410 0.42740 1.08090
C63 C 0.7142(5) 0.5066(4) 1.08370(18)
H55 H 0.70540 0.51390 1.12320
C64 C 1.3200(4) 0.8894(4) 0.41330(17)
H56 H 1.33100 0.89350 0.37380
C65 C 0.6276(4) 0.5467(4) 1.05137(17)
H57 H 0.55880 0.58120 1.06870
C66 C 1.4060(4) 0.9028(4) 0.44662(17)
H58 H 1.47570 0.91740 0.43000
C67 C 0.6398(4) 0.5371(4) 0.99362(17)
H59 H 0.57980 0.56490 0.97140
C68 C 1.3910(3) 0.8952(4) 0.50404(16)
H60 H 1.45090 0.90280 0.52680
C69 C 0.7636(6) -0.1925(7) 1.0360(3)
H61 H 0.75760 -0.13450 1.06440
H62 H 0.73480 -0.25620 1.05350
C70 C 1.1164(5) 0.1976(7) 0.4850(3)
H63 H 1.06650 0.24460 0.46070
H64 H 1.10290 0.12140 0.48120
C71 C 0.6974(5) -0.1544(6) 0.9895(3)
H65 H 0.64900 -0.20850 0.98020
H66 H 0.64920 -0.08490 0.99920
C72 C 1.0975(6) 0.2335(6) 0.5439(2)
H67 H 1.05730 0.30880 0.54570
H68 H 1.05080 0.18570 0.56490
C73 C 0.7722(3) -0.1395(4) 0.94430(16)
H69 H 0.75790 -0.18490 0.91260
H70 H 0.76010 -0.06250 0.93230
C74 C 1.1966(4) 0.2293(4) 0.56701(17)
H71 H 1.20060 0.17590 0.59800
H72 H 1.20270 0.30140 0.58270
C75 C 0.8820(5) -0.1675(6) 0.9583(3)
H73 H 0.91950 -0.10190 0.95950
H74 H 0.92400 -0.21860 0.93050
C76 C 1.2849(5) 0.1999(6) 0.5280(3)
H75 H 1.32080 0.12470 0.53510
H76 H 1.34180 0.24920 0.53040
O1 O 1.2379(5) 0.2078(6) 0.4701(3)
O2 O 0.8780(6) -0.2221(9) 1.0167(3)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Yb1 Se1 2.834 1_555 1_555
Yb2 Se2 2.832 1_555 1_555
Se1 P1 2.171 1_555 1_555
Se2 P2 2.170 1_555 1_555
Se3 Yb1 2.825 1_555 1_555
Se4 Yb2 2.814 1_555 1_555
P1 N1 1.594 1_555 1_555
P2 N2 1.589 1_555 1_555
P3 Se3 2.172 1_555 1_555
P4 Se4 2.173 1_555 1_555
N1 P3 1.594 1_555 1_555
N2 P4 1.589 1_555 1_555
C1 Yb2 2.612 1_555 1_555
H1 C1 0.950 1_555 1_555
C2 Yb1 2.571 1_555 1_555
H2 C2 0.951 1_555 1_555
C3 Yb1 2.566 1_555 1_555
H3 C3 0.951 1_555 1_555
C4 Yb2 2.575 1_555 1_555
H4 C4 0.950 1_555 1_555
C5 Yb1 2.553 1_555 1_555
H5 C5 0.950 1_555 1_555
C6 Yb2 2.570 1_555 1_555
H6 C6 0.949 1_555 1_555
C7 Yb2 2.596 1_555 1_555
H7 C7 0.949 1_555 1_555
C8 Yb1 2.564 1_555 1_555
H8 C8 0.950 1_555 1_555
C9 Yb1 2.593 1_555 1_555
H9 C9 0.949 1_555 1_555
C10 Yb2 2.603 1_555 1_555
H10 C10 0.950 1_555 1_555
C11 Yb1 2.577 1_555 1_555
H11 C11 0.950 1_555 1_555
C12 Yb2 2.581 1_555 1_555
H12 C12 0.951 1_555 1_555
C13 Yb1 2.574 1_555 1_555
H13 C13 0.949 1_555 1_555
C14 Yb2 2.601 1_555 1_555
H14 C14 0.950 1_555 1_555
C15 Yb1 2.584 1_555 1_555
H15 C15 0.949 1_555 1_555
C16 Yb2 2.568 1_555 1_555
H16 C16 0.950 1_555 1_555
C17 Yb1 2.568 1_555 1_555
H17 C17 0.949 1_555 1_555
C18 Yb2 2.571 1_555 1_555
H18 C18 0.950 1_555 1_555
C19 Yb1 2.578 1_555 1_555
H19 C19 0.951 1_555 1_555
C20 Yb2 2.581 1_555 1_555
H20 C20 0.950 1_555 1_555
C21 P1 1.813 1_555 1_555
C22 P2 1.803 1_555 1_555
C23 C21 1.392 1_555 1_555
H21 C23 0.950 1_555 1_555
C24 C22 1.385 1_555 1_555
H22 C24 0.950 1_555 1_555
C25 C23 1.385 1_555 1_555
H23 C25 0.950 1_555 1_555
C26 C24 1.386 1_555 1_555
H24 C26 0.949 1_555 1_555
C27 C25 1.367 1_555 1_555
H25 C27 0.950 1_555 1_555
C28 C26 1.380 1_555 1_555
H26 C28 0.950 1_555 1_555
C29 C28 1.370 1_555 1_555
H27 C29 0.949 1_555 1_555
C30 C27 1.387 1_555 1_555
H28 C30 0.950 1_555 1_555
C31 C22 1.386 1_555 1_555
H29 C31 0.950 1_555 1_555
C32 C21 1.379 1_555 1_555
H30 C32 0.949 1_555 1_555
C33 P1 1.816 1_555 1_555
C34 P2 1.805 1_555 1_555
C35 C33 1.384 1_555 1_555
H31 C35 0.949 1_555 1_555
C36 C34 1.394 1_555 1_555
H32 C36 0.949 1_555 1_555
C37 C35 1.399 1_555 1_555
H33 C37 0.951 1_555 1_555
C38 C36 1.398 1_555 1_555
H34 C38 0.951 1_555 1_555
C39 C37 1.361 1_555 1_555
H35 C39 0.951 1_555 1_555
C40 C38 1.363 1_555 1_555
H36 C40 0.949 1_555 1_555
C41 C39 1.385 1_555 1_555
H37 C41 0.950 1_555 1_555
C42 C40 1.392 1_555 1_555
H38 C42 0.951 1_555 1_555
C43 C33 1.404 1_555 1_555
H39 C43 0.949 1_555 1_555
C44 C34 1.393 1_555 1_555
H40 C44 0.949 1_555 1_555
C45 P3 1.804 1_555 1_555
C46 P4 1.808 1_555 1_555
C47 C45 1.383 1_555 1_555
H41 C47 0.950 1_555 1_555
C48 C46 1.387 1_555 1_555
H42 C48 0.951 1_555 1_555
C49 C47 1.388 1_555 1_555
H43 C49 0.950 1_555 1_555
C50 C48 1.379 1_555 1_555
H44 C50 0.950 1_555 1_555
C51 C49 1.382 1_555 1_555
H45 C51 0.950 1_555 1_555
C52 C50 1.370 1_555 1_555
H46 C52 0.951 1_555 1_555
C53 C51 1.366 1_555 1_555
H47 C53 0.950 1_555 1_555
C54 C52 1.381 1_555 1_555
H48 C54 0.950 1_555 1_555
C55 C45 1.392 1_555 1_555
H49 C55 0.951 1_555 1_555
C56 C46 1.383 1_555 1_555
H50 C56 0.951 1_555 1_555
C57 P3 1.825 1_555 1_555
C58 P4 1.822 1_555 1_555
C59 C58 1.366 1_555 1_555
H51 C59 0.950 1_555 1_555
C60 C57 1.379 1_555 1_555
H52 C60 0.950 1_555 1_555
C61 C59 1.396 1_555 1_555
H53 C61 0.950 1_555 1_555
C62 C60 1.375 1_555 1_555
H54 C62 0.950 1_555 1_555
C63 C62 1.386 1_555 1_555
H55 C63 0.951 1_555 1_555
C64 C61 1.366 1_555 1_555
H56 C64 0.950 1_555 1_555
C65 C63 1.374 1_555 1_555
H57 C65 0.951 1_555 1_555
C66 C64 1.380 1_555 1_555
H58 C66 0.950 1_555 1_555
C67 C57 1.398 1_555 1_555
H59 C67 0.950 1_555 1_555
C68 C58 1.397 1_555 1_555
H60 C68 0.950 1_555 1_555
C69 H61 0.989 1_555 1_555
H62 C69 0.989 1_555 1_555
C70 H63 0.990 1_555 1_555
H64 C70 0.990 1_555 1_555
C71 C69 1.450 1_555 1_555
H65 C71 0.989 1_555 1_555
H66 C71 0.990 1_555 1_555
C72 C70 1.480 1_555 1_555
H67 C72 0.990 1_555 1_555
H68 C72 0.990 1_555 1_555
C73 C71 1.396 1_555 1_555
H69 C73 0.990 1_555 1_555
H70 C73 0.990 1_555 1_555
C74 C72 1.345 1_555 1_555
H71 C74 0.990 1_555 1_555
H72 C74 0.990 1_555 1_555
C75 C73 1.384 1_555 1_555
H73 C75 0.990 1_555 1_555
H74 C75 0.989 1_555 1_555
C76 C74 1.384 1_555 1_555
H75 C76 0.990 1_555 1_555
H76 C76 0.990 1_555 1_555
O1 C70 1.512 1_555 1_555
O2 C69 1.427 1_555 1_555
C1 C4 1.366 1_555 1_555
C1 C10 1.349 1_555 1_555
C2 C3 1.414 1_555 1_555
C2 C9 1.394 1_555 1_555
C3 C5 1.352 1_555 1_555
C4 C6 1.381 1_555 1_555
C5 C8 1.346 1_555 1_555
C6 C7 1.395 1_555 1_555
C7 C10 1.373 1_555 1_555
C8 C9 1.363 1_555 1_555
C11 C13 1.437 1_555 1_555
C11 C19 1.360 1_555 1_555
C12 C14 1.377 1_555 1_555
C12 C20 1.388 1_555 1_555
C13 C15 1.394 1_555 1_555
C14 C16 1.408 1_555 1_555
C15 C17 1.343 1_555 1_555
C16 C18 1.399 1_555 1_555
C17 C19 1.334 1_555 1_555
C18 C20 1.394 1_555 1_555
C29 C31 1.387 1_555 1_555
C30 C32 1.382 1_555 1_555
C41 C43 1.373 1_555 1_555
C42 C44 1.378 1_555 1_555
C53 C55 1.384 1_555 1_555
C54 C56 1.389 1_555 1_555
C65 C67 1.388 1_555 1_555
C66 C68 1.382 1_555 1_555
C75 O2 1.551 1_555 1_555
C76 O1 1.531 1_555 1_555
#END

data_CSD_CIF_MARCIS
_audit_creation_date 2005-11-10
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD MARCIS
_database_code_depnum_ccdc_archive 'CCDC 278024'
_chemical_formula_sum 'C24 H26 Cl6 N2 O4 Sn1'
_chemical_formula_moiety
;
C16 H10 Cl6 N2 O2 Sn1,2(C4 H8 O1)
;
_journal_coden_Cambridge 172
_journal_volume 38
_journal_year 2005
_journal_page_first 5406
_journal_name_full 'Macromolecules '
loop_
_publ_author_name
"D.J.Darensbourg"
"P.Ganguly"
"D.Billodeaux"
_chemical_name_systematic
;
Dichloro-(N,N-bis(3,5-dichlorosalicylidene)ethylenediamine)-tin(iv) 
tetrahydrofuran solvate
;
_cell_volume   2813.179
_exptl_crystal_colour 'light yellow'
_exptl_crystal_density_diffrn 1.742
_exptl_crystal_description 'prism'
_diffrn_ambient_temperature 110
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.0422
_refine_ls_wR_factor_gt 0.0422
_symmetry_cell_setting orthorhombic
_symmetry_space_group_name_H-M 'P 21 21 21'
_symmetry_Int_Tables_number 19
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2-x,-y,1/2+z
3 -x,1/2+y,1/2-z
4 1/2+x,1/2-y,-z
_cell_length_a 12.901(8)
_cell_length_b 13.359(9)
_cell_length_c 16.323(11)
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.67
H 0.23
Cl 0.99
N 0.68
O 0.60
Sn 1.46
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Sn1 Sn 0.74680(4) 0.63136(3) 0.96657(3)
Cl1 Cl 0.72699(12) 0.80587(12) 0.92918(12)
Cl2 Cl 0.77179(17) 0.45741(13) 0.99813(15)
Cl3 Cl 0.38176(13) 0.59720(14) 0.91834(14)
Cl4 Cl 0.4361(2) 0.5765(2) 0.59278(16)
Cl5 Cl 0.6241(2) 0.6592(2) 1.24269(15)
Cl6 Cl 1.0128(2) 0.65728(18) 1.36143(17)
N1 N 0.8066(4) 0.6044(5) 0.8460(4)
N2 N 0.9100(4) 0.6585(4) 0.9828(4)
O1 O 0.6027(4) 0.6039(4) 0.9263(3)
O2 O 0.7216(4) 0.6639(4) 1.0845(3)
C1 C 0.5736(6) 0.5988(5) 0.8492(5)
C2 C 0.6362(6) 0.5973(6) 0.7791(5)
C3 C 0.5940(7) 0.5914(5) 0.7015(5)
H1 H 0.63730 0.59080 0.65590
C4 C 0.4872(7) 0.5862(7) 0.6912(5)
C5 C 0.4222(6) 0.5890(6) 0.7583(6)
H2 H 0.35070 0.58590 0.75140
C6 C 0.4641(6) 0.5962(5) 0.8346(5)
C7 C 0.7494(7) 0.5962(5) 0.7803(4)
H3 H 0.78350 0.58900 0.73040
C8 C 0.9223(6) 0.5988(8) 0.8430(6)
H4 H 0.94680 0.61670 0.78870
H5 H 0.94510 0.53120 0.85500
C9 C 0.9650(5) 0.6702(7) 0.9053(6)
H6 H 1.03830 0.65720 0.91340
H7 H 0.95730 0.73840 0.88580
C10 C 0.9532(6) 0.6641(5) 1.0526(5)
H8 H 1.02470 0.67270 1.05320
C11 C 0.9011(6) 0.6585(6) 1.1323(5)
C12 C 0.7932(6) 0.6579(5) 1.1443(5)
C13 C 0.7578(7) 0.6579(6) 1.2252(5)
C14 C 0.8229(9) 0.6566(6) 1.2912(6)
H9 H 0.79640 0.65500 1.34410
C15 C 0.9286(9) 0.6576(6) 1.2780(6)
C16 C 0.9696(7) 0.6573(6) 1.2002(6)
H10 H 1.04100 0.65630 1.19230
C17 C 0.1401(19) 0.614(4) 0.601(3)
H11 H 0.18340 0.67010 0.61810
H12 H 0.17830 0.57400 0.56210
C18 C 0.080(6) 0.637(7) 0.579(2)
H13 H 0.06580 0.59100 0.53410
H14 H 0.09840 0.70000 0.55300
C19 C -0.028(2) 0.656(3) 0.6201(17)
H15 H -0.02750 0.68870 0.67330
H16 H -0.08430 0.67640 0.58470
C20 C 0.102(5) 0.542(3) 0.6868(16)
H17 H 0.08720 0.57790 0.73690
H18 H 0.13980 0.47970 0.69560
O3 O 0.0085(13) 0.5391(17) 0.6165(14)
C21 C 0.7949(19) 0.824(3) 0.5914(15)
H19 H 0.80910 0.79010 0.54000
H20 H 0.72090 0.83360 0.59810
O4 O 0.8148(18) 0.864(2) 0.7205(16)
C22 C 0.853(2) 0.763(2) 0.6767(14)
H21 H 0.81820 0.70270 0.69470
H22 H 0.92740 0.75490 0.67340
C23 C 0.8435(13) 0.9715(17) 0.6832(12)
H23 H 0.78820 1.02050 0.68580
H24 H 0.90890 0.99890 0.70210
C24 C 0.8500(18) 0.911(3) 0.5998(10)
H25 H 0.82810 0.95610 0.55630
H26 H 0.92240 0.89580 0.59000
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Sn1 Cl1 2.423 1_555 1_555
Cl2 Sn1 2.402 1_555 1_555
Cl3 C6 1.731 1_555 1_555
Cl4 C4 1.741 1_555 1_555
Cl5 C13 1.748 1_555 1_555
Cl6 C15 1.742 1_555 1_555
N1 Sn1 2.144 1_555 1_555
N2 Sn1 2.153 1_555 1_555
O1 Sn1 2.006 1_555 1_555
O2 Sn1 2.000 1_555 1_555
C1 O1 1.315 1_555 1_555
C2 C1 1.401 1_555 1_555
C3 C2 1.381 1_555 1_555
H1 C3 0.931 1_555 1_555
C4 C3 1.390 1_555 1_555
C5 C4 1.380 1_555 1_555
H2 C5 0.930 1_555 1_555
C6 C1 1.433 1_555 1_555
C7 N1 1.306 1_555 1_555
H3 C7 0.931 1_555 1_555
C8 N1 1.495 1_555 1_555
H4 C8 0.971 1_555 1_555
H5 C8 0.970 1_555 1_555
C9 N2 1.459 1_555 1_555
H6 C9 0.971 1_555 1_555
H7 C9 0.970 1_555 1_555
C10 N2 1.271 1_555 1_555
H8 C10 0.930 1_555 1_555
C11 C10 1.466 1_555 1_555
C12 O2 1.346 1_555 1_555
C13 C12 1.397 1_555 1_555
C14 C13 1.366 1_555 1_555
H9 C14 0.929 1_555 1_555
C15 C14 1.381 1_555 1_555
C16 C11 1.418 1_555 1_555
H10 C16 0.930 1_555 1_555
C17 H11 0.976 1_555 1_555
H12 C17 0.965 1_555 1_555
C18 C17 0.908 1_555 1_555
H13 C18 0.974 1_555 1_555
H14 C18 0.972 1_555 1_555
C19 C18 1.567 1_555 1_555
H15 C19 0.972 1_555 1_555
H16 C19 0.967 1_555 1_555
C20 C17 1.769 1_555 1_555
H17 C20 0.967 1_555 1_555
H18 C20 0.975 1_555 1_555
O3 C19 1.632 1_555 1_555
C21 H19 0.971 1_555 1_555
H20 C21 0.969 1_555 1_555
O4 C22 1.605 1_555 1_555
C22 C21 1.779 1_555 1_555
H21 C22 0.968 1_555 1_555
H22 C22 0.967 1_555 1_555
C23 O4 1.603 1_555 1_555
H23 C23 0.969 1_555 1_555
H24 C23 0.970 1_555 1_555
C24 C21 1.369 1_555 1_555
H25 C24 0.973 1_555 1_555
H26 C24 0.969 1_555 1_555
C2 C7 1.461 1_555 1_555
C5 C6 1.361 1_555 1_555
C8 C9 1.499 1_555 1_555
C11 C12 1.406 1_555 1_555
C15 C16 1.376 1_555 1_555
C20 O3 1.665 1_555 1_555
C23 C24 1.585 1_555 1_555
#END

data_CSD_CIF_MASYIQ
_audit_creation_date 2012-06-19
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD MASYIQ
_database_code_depnum_ccdc_archive 'CCDC 846012'
_chemical_formula_sum 'C66 H240 As4 Cu11 Dy2 N44 O166 W44'
_chemical_formula_moiety
;
2(As2 Dy1 O78 W22 11-),11(C6 H20 Cu1 N4 2+),10(H2 O1)
;
_journal_coden_Cambridge 1350
_journal_volume 14
_journal_year 2012
_journal_page_first 3108
_journal_name_full 'CrystEngComm '
loop_
_publ_author_name
"Dong-Ying Shi"
"Jun-Wei Zhao"
"Li-Juan Chen"
"Peng-Tao Ma"
"Jing-Ping Wang"
"Jing-Yang Niu"
_chemical_name_systematic
;
undecakis(bis(Propane-1,2-diamine)-copper) 
bis(bis(μ₁₁-arsenato)-octatetracontakis(μ₂-oxo)-docosaoxo-dysprosium-doc
osa-tungsten) decahydrate
;
_cell_volume   6325.076
_exptl_crystal_colour 'purple'
_exptl_crystal_density_diffrn 3.602
_exptl_crystal_description 'prism'
_diffrn_ambient_temperature 296
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.0441
_refine_ls_wR_factor_gt 0.0441
_symmetry_cell_setting triclinic
_symmetry_space_group_name_H-M 'P -1'
_symmetry_Int_Tables_number 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,-z
_cell_length_a 13.623(5)
_cell_length_b 20.217(7)
_cell_length_c 24.846(8)
_cell_angle_alpha 102.355(5)
_cell_angle_beta 104.331(5)
_cell_angle_gamma 98.656(5)
_cell_formula_units_Z 1
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
As 1.21
Cu 1.25
Dy 1.92
N 0.68
O 0.68
W 1.42
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
W1 W 1.47485(5) 1.47722(3) 0.12604(3)
W2 W 1.45772(5) 1.58270(3) 0.24958(3)
W3 W 1.28356(5) 1.57189(3) 0.11851(3)
W4 W 1.08288(5) 1.40708(3) 0.03938(3)
W5 W 1.27523(5) 1.31497(3) 0.04828(3)
W6 W 1.45884(5) 1.32493(3) 0.19333(3)
W7 W 1.43953(4) 1.42876(3) 0.31533(2)
W8 W 1.23240(5) 1.53527(3) 0.30442(3)
W9 W 1.05956(5) 1.52139(3) 0.17414(3)
W10 W 1.05451(4) 1.38047(3) 0.23581(3)
W11 W 1.07679(5) 1.26870(3) 0.10444(2)
W12 W 1.39446(4) 1.14202(3) 0.35702(2)
W13 W 1.21320(5) 1.21399(3) 0.40397(2)
W14 W 0.93077(5) 1.12474(3) 0.34425(3)
W15 W 0.95468(5) 1.12630(3) 0.20974(3)
W16 W 1.15333(5) 1.04733(3) 0.16018(2)
W17 W 1.31190(5) 0.96868(3) 0.24551(3)
W18 W 1.29420(5) 0.97442(3) 0.39362(3)
W19 W 1.11150(5) 1.04852(3) 0.44023(3)
W20 W 1.03504(5) 0.89427(3) 0.33488(3)
W21 W 0.85299(5) 0.97160(4) 0.23818(3)
W22 W 1.05364(5) 0.89095(3) 0.18655(3)
Dy1 Dy 1.24673(5) 1.24776(3) 0.25815(3)
As1 As 1.26683(10) 1.42469(7) 0.18041(6)
As2 As 1.13065(11) 1.05258(7) 0.30062(6)
O1 O 0.4923(12) 0.3916(9) 0.9689(7)
O2 O 0.2897(16) 0.5107(11) 0.7207(8)
O3 O 0.2583(18) 0.3732(12) 0.6404(9)
O4 O 0.437(2) 1.1459(16) 0.5235(12)
O5 O 0.509(3) 0.7447(19) 1.0518(15)
O6 O 1.454(4) 1.203(2) 0.8251(19)
O7 O 1.5720(8) 1.4846(6) 0.0935(5)
O8 O 1.3709(8) 1.4039(5) 0.0684(4)
O9 O 1.5037(8) 1.4155(5) 0.1687(4)
O10 O 1.3992(8) 1.5430(5) 0.0938(4)
O11 O 1.3432(7) 1.4917(5) 0.1707(4)
O12 O 1.5343(7) 1.5544(5) 0.1956(4)
O13 O 1.5448(8) 1.6550(6) 0.2963(5)
O14 O 1.4844(8) 1.5117(5) 0.2829(4)
O15 O 1.3380(7) 1.5807(5) 0.2774(4)
O16 O 1.3828(7) 1.6255(5) 0.1905(5)
O17 O 1.2650(8) 1.6380(5) 0.0859(5)
O18 O 1.1794(7) 1.5699(5) 0.1577(4)
O19 O 1.1947(8) 1.4910(5) 0.0633(4)
O20 O 1.0007(9) 1.4174(6) -0.0213(5)
O21 O 1.1994(7) 1.3724(5) 0.1154(4)
O22 O 1.0393(8) 1.4586(5) 0.1015(4)
O23 O 1.0151(7) 1.3239(5) 0.0473(4)
O24 O 1.1743(9) 1.3581(5) 0.0059(4)
O25 O 1.3127(10) 1.2683(6) -0.0066(5)
O26 O 1.1634(9) 1.2509(5) 0.0519(4)
O27 O 1.3654(8) 1.3010(5) 0.1161(4)
O28 O 1.5634(9) 1.2880(6) 0.1847(5)
O29 O 1.3858(8) 1.2611(5) 0.2158(4)
O30 O 1.3384(7) 1.3834(5) 0.2210(4)
O31 O 1.5234(7) 1.3842(5) 0.2716(4)
O32 O 1.5285(8) 1.4596(5) 0.3830(5)
O33 O 1.3722(8) 1.3497(5) 0.3208(4)
O34 O 1.3297(8) 1.4778(5) 0.3245(4)
O35 O 1.2461(9) 1.5909(6) 0.3698(5)
O36 O 1.1819(7) 1.4560(4) 0.2121(4)
O37 O 1.1199(8) 1.4640(5) 0.3012(4)
O38 O 1.1316(8) 1.5707(5) 0.2544(4)
O39 O 0.9674(8) 1.5711(6) 0.1575(5)
O40 O 0.9905(8) 1.4541(5) 0.1999(4)
O41 O 0.9482(8) 1.3485(6) 0.2548(5)
O42 O 1.1514(8) 1.3352(5) 0.2612(4)
O43 O 1.0252(7) 1.3302(5) 0.1572(4)
O44 O 1.1659(9) 1.2515(6) 0.1624(4)
O45 O 0.9804(8) 1.1941(6) 0.0750(5)
O46 O 1.3842(7) 1.2012(5) 0.3126(4)
O47 O 1.5269(8) 1.1585(5) 0.3874(4)
O48 O 1.3577(8) 1.0630(5) 0.3960(4)
O49 O 1.3721(7) 1.0607(5) 0.2933(4)
O50 O 1.2165(7) 1.1279(5) 0.3274(4)
O51 O 1.3548(7) 1.1992(5) 0.4181(4)
O52 O 1.2314(9) 1.2783(6) 0.4665(4)
O53 O 1.2246(7) 1.2622(5) 0.3525(4)
O54 O 1.1871(7) 1.1313(5) 0.4384(4)
O55 O 1.0620(7) 1.1871(5) 0.3732(4)
O56 O 0.8558(9) 1.1654(7) 0.3812(5)
O57 O 0.9876(7) 1.0709(6) 0.3962(4)
O58 O 0.8309(7) 1.0379(5) 0.3013(4)
O59 O 1.0086(7) 1.0644(5) 0.2810(4)
O60 O 0.9001(7) 1.1562(5) 0.2762(4)
O61 O 1.0717(7) 1.1884(6) 0.2419(4)
O62 O 0.8776(8) 1.1601(6) 0.1602(5)
O63 O 0.8433(7) 1.0359(5) 0.1948(4)
O64 O 1.0199(7) 1.0661(5) 0.1660(4)
O65 O 1.1518(8) 1.0536(6) 0.0911(4)
O66 O 1.2227(8) 1.1290(5) 0.2050(4)
O67 O 1.1535(7) 1.0053(5) 0.2433(4)
O68 O 1.2752(8) 1.0035(5) 0.1793(4)
O69 O 1.4184(9) 0.9367(6) 0.2356(5)
O70 O 1.2023(8) 0.8874(5) 0.2032(4)
O71 O 1.3031(7) 0.9461(5) 0.3159(4)
O72 O 1.3942(8) 0.9434(6) 0.4321(5)
O73 O 1.1790(8) 0.8935(6) 0.3711(4)
O74 O 1.1380(7) 1.0067(5) 0.3494(4)
O75 O 1.2356(8) 1.0098(6) 0.4553(4)
O76 O 1.0949(9) 1.0677(6) 0.5076(4)
O77 O 1.0373(8) 0.9513(5) 0.4087(4)
O78 O 0.9741(9) 0.8147(6) 0.3365(5)
O79 O 1.0625(8) 0.8761(5) 0.2625(5)
O80 O 0.9255(8) 0.9314(6) 0.2978(5)
O81 O 0.7327(8) 0.9166(6) 0.2106(5)
O82 O 0.9353(8) 0.9263(5) 0.1945(4)
O83 O 0.9979(9) 0.8092(5) 0.1408(5)
O84 O 1.0746(8) 0.9428(5) 0.1355(4)
Cu1 Cu 1.00000 1.00000 0.00000
Cu2 Cu 1.76587(16) 1.52536(11) 0.12425(9)
Cu3 Cu 1.24140(19) 0.76412(12) 0.15682(11)
Cu4 Cu 1.61782(17) 1.19643(13) 0.23211(11)
Cu5 Cu 1.3232(2) 1.39335(12) 0.48676(10)
Cu6 Cu 1.2597(2) 0.9433(2) 0.54714(14)
N1 N 1.0668(12) 1.0857(7) -0.0186(5)
H1 H 1.01950 1.09930 -0.04370
H2 H 1.09410 1.12070 0.01360
N2 N 1.1077(13) 0.9593(9) -0.0294(7)
H3 H 1.13270 0.93300 -0.00660
H4 H 1.07610 0.93080 -0.06480
N3 N 1.7527(14) 1.6088(9) 0.0921(8)
H5 H 1.79650 1.61330 0.07070
H6 H 1.68760 1.60340 0.06960
N4 N 1.7655(12) 1.5898(8) 0.1986(6)
H7 H 1.71640 1.57040 0.21230
H8 H 1.82740 1.59750 0.22510
N5 N 1.7769(13) 1.4652(8) 0.0506(7)
H9 H 1.72270 1.46450 0.02100
H10 H 1.83550 1.48290 0.04340
N6 N 1.763(1) 1.4373(7) 0.1518(6)
H11 H 1.82660 1.43760 0.17370
H12 H 1.71870 1.43500 0.17310
N7 N 1.1459(17) 0.7185(9) 0.1922(10)
H13 H 1.08500 0.73170 0.18320
H14 H 1.13390 0.67220 0.17790
N8 N 1.3507(16) 0.7737(10) 0.2306(8)
H15 H 1.40320 0.75470 0.22340
H16 H 1.37610 0.81880 0.24940
N9 N 1.1391(13) 0.7500(8) 0.0809(8)
H17 H 1.13070 0.70660 0.05910
H18 H 1.07730 0.75610 0.08550
N10 N 1.3366(14) 0.815(1) 0.1229(6)
H19 H 1.35460 0.86010 0.14210
H20 H 1.39480 0.79820 0.12670
N11 N 1.7605(10) 1.2527(8) 0.2633(8)
H21 H 1.80530 1.22470 0.26920
H22 H 1.77520 1.27470 0.23740
N12 N 1.5977(11) 1.2473(9) 0.3059(7)
H23 H 1.55850 1.27850 0.29950
H24 H 1.56600 1.21750 0.32160
N13 N 1.4736(12) 1.1346(9) 0.2016(7)
H25 H 1.46700 1.10530 0.22380
H26 H 1.42610 1.16090 0.20350
N14 N 1.6359(12) 1.1406(8) 0.1586(6)
H27 H 1.62820 1.16430 0.13150
H28 H 1.69920 1.13040 0.16500
N15 N 1.4134(17) 1.3830(9) 0.5611(7)
H29 H 1.45010 1.42510 0.58320
H30 H 1.37280 1.36530 0.58040
N16 N 1.4382(13) 1.364(1) 0.4559(7)
H31 H 1.41630 1.32020 0.43340
H32 H 1.45560 1.39180 0.43440
N17 N 1.2385(14) 1.4067(9) 0.4148(7)
H33 H 1.27510 1.44010 0.40430
H34 H 1.22300 1.36720 0.38660
N18 N 1.2379(14) 1.4406(10) 0.5248(8)
H35 H 1.20770 1.41290 0.54270
H36 H 1.27760 1.47880 0.55160
N19 N 1.1169(12) 0.8882(8) 0.5082(7)
H37 H 1.08290 0.88620 0.53470
H38 H 1.08380 0.91010 0.48370
N20 N 1.3031(16) 0.8568(10) 0.5105(9)
H39 H 1.31760 0.86070 0.47780
H40 H 1.35990 0.85040 0.53470
N21 N 1.4049(14) 0.9885(10) 0.5813(8)
H41 H 1.44030 0.96230 0.60050
H42 H 1.43470 0.99770 0.55440
N22 N 1.2168(16) 1.0187(11) 0.5972(8)
H43 H 1.16190 1.03110 0.57650
H44 H 1.19920 1.00400 0.62600
C1 C 1.151(2) 1.0658(12) -0.0444(11)
H45 H 1.12590 1.05850 -0.08580
H46 H 1.21020 1.10470 -0.03010
C2 C 1.188(2) 1.0031(12) -0.0329(11)
H47 H 1.22370 1.02160 0.00830
C3 C 1.2733(18) 1.0109(13) -0.054(1)
H48 H 1.30660 0.97270 -0.05120
H49 H 1.32140 1.05350 -0.03170
H50 H 1.25090 1.01210 -0.09350
C4 C 1.778(2) 1.6714(13) 0.1407(10)
H51 H 1.85250 1.68940 0.15360
H52 H 1.74500 1.70680 0.12790
C5 C 1.744(2) 1.6562(10) 0.1873(11)
H53 H 1.66870 1.64580 0.17170
C6 C 1.763(2) 1.7103(13) 0.237(1)
H54 H 1.74640 1.75110 0.22620
H55 H 1.83450 1.72000 0.25880
H56 H 1.72000 1.69690 0.25990
C7 C 1.7780(15) 1.3949(10) 0.0558(9)
H57 H 1.84920 1.38940 0.06540
H58 H 1.74100 1.36250 0.01890
C8 C 1.730(2) 1.3765(12) 0.1009(9)
H59 H 1.65470 1.37160 0.08490
C9 C 1.7440(14) 1.3064(9) 0.1140(8)
H60 H 1.71190 1.29920 0.14320
H61 H 1.81670 1.30710 0.12730
H62 H 1.71240 1.26950 0.07960
C10 C 1.1878(18) 0.7357(15) 0.2534(12)
H63 H 1.15520 0.70120 0.26890
H64 H 1.17630 0.78060 0.27070
C11 C 1.3010(19) 0.7376(17) 0.2654(13)
H65 H 1.30750 0.68920 0.25440
C12 C 1.352(3) 0.7628(18) 0.3263(14)
H66 H 1.42520 0.76520 0.33330
H67 H 1.32460 0.73180 0.34600
H68 H 1.34030 0.80810 0.34020
C13 C 1.179(2) 0.8018(16) 0.0521(12)
H69 H 1.14550 0.78670 0.01100
H70 H 1.16450 0.84640 0.06700
C14 C 1.288(2) 0.8080(14) 0.0629(11)
H71 H 1.29990 0.76510 0.04080
C15 C 1.330(2) 0.8686(14) 0.0391(11)
H72 H 1.29350 0.85970 -0.00100
H73 H 1.40280 0.87180 0.04350
H74 H 1.31960 0.91130 0.06000
C16 C 1.774(2) 1.3030(16) 0.3165(12)
H75 H 1.84380 1.30990 0.34100
H76 H 1.76430 1.34690 0.30860
C17 C 1.705(2) 1.2834(16) 0.3455(12)
H77 H 1.73130 1.24690 0.36110
C18 C 1.696(3) 1.3362(19) 0.3989(15)
H78 H 1.76480 1.35840 0.42390
H79 H 1.65810 1.31230 0.41930
H80 H 1.66140 1.37050 0.38660
C19 C 1.453(2) 1.0931(14) 0.1394(10)
H81 H 1.39890 1.05190 0.12940
H82 H 1.43460 1.12100 0.11270
C20 C 1.5523(17) 1.0755(12) 0.1398(8)
H83 H 1.56870 1.04190 0.16200
C21 C 1.5349(18) 1.0472(12) 0.0768(8)
H84 H 1.48080 1.00600 0.06270
H85 H 1.59780 1.03610 0.07010
H86 H 1.51500 1.08110 0.05700
C22 C 1.486(2) 1.3369(15) 0.5503(12)
H87 H 1.45010 1.28860 0.53460
H88 H 1.54150 1.34160 0.58480
C23 C 1.5280(17) 1.3679(13) 0.5031(9)
H89 H 1.55840 1.41720 0.52120
C24 C 1.6071(18) 1.3376(13) 0.4897(10)
H90 H 1.63020 1.35700 0.46170
H91 H 1.58160 1.28850 0.47410
H92 H 1.66400 1.34640 0.52380
C25 C 1.1370(17) 1.4275(12) 0.4226(7)
H93 H 1.11810 1.46040 0.40070
H94 H 1.08040 1.38710 0.41000
C26 C 1.1613(15) 1.4597(12) 0.4860(7)
H95 H 1.20190 1.50460 0.48710
C27 C 1.0632(15) 1.4828(12) 0.4894(10)
H96 H 1.07090 1.50740 0.52830
H97 H 1.00700 1.44300 0.47750
H98 H 1.04880 1.51260 0.46450
C28 C 1.1126(16) 0.8160(9) 0.4756(9)
H99 H 1.05700 0.78380 0.48050
H100 H 1.09930 0.81310 0.43490
C29 C 1.2145(14) 0.7979(11) 0.4983(10)
H101 H 1.21550 0.78360 0.53370
C30 C 1.268(2) 0.7515(13) 0.4627(10)
H102 H 1.33110 0.74650 0.48750
H103 H 1.28320 0.77230 0.43360
H104 H 1.22260 0.70670 0.44480
C31 C 1.400(3) 1.0525(13) 0.6206(13)
H105 H 1.42750 1.04760 0.65910
H106 H 1.44950 1.08910 0.61610
C32 C 1.310(3) 1.0797(19) 0.6214(16)
H107 H 1.30290 1.09850 0.58770
C33 C 1.299(3) 1.1414(18) 0.6638(15)
H108 H 1.36140 1.17670 0.67550
H109 H 1.28750 1.12780 0.69680
H110 H 1.24130 1.15920 0.64610
N1A N 0.9332(12) 0.9143(7) 0.0186(5)
H1A H 0.98050 0.90070 0.04370
H2A H 0.90590 0.87930 -0.01360
N2A N 0.8923(13) 1.0407(9) 0.0294(7)
H3A H 0.86730 1.06700 0.00660
H4A H 0.92390 1.06920 0.06480
C1A C 0.849(2) 0.9342(12) 0.0444(11)
H45A H 0.87410 0.94150 0.08580
H46A H 0.78980 0.89530 0.03010
C2A C 0.812(2) 0.9969(12) 0.0329(11)
H47A H 0.77630 0.97840 -0.00830
C3A C 0.7267(18) 0.9891(13) 0.054(1)
H48A H 0.69340 1.02730 0.05120
H49A H 0.67860 0.94650 0.03170
H50A H 0.74910 0.98790 0.09350
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
W1 O7 1.717 1_555 1_555
W2 O11 2.396 1_555 1_555
W3 O10 1.950 1_555 1_555
W4 O19 1.973 1_555 1_555
W5 O8 1.941 1_555 1_555
W6 O9 2.104 1_555 1_555
W7 O14 2.085 1_555 1_555
W8 O15 1.926 1_555 1_555
W9 O18 1.953 1_555 1_555
W10 O36 2.405 1_555 1_555
W11 O21 2.395 1_555 1_555
W12 O46 1.791 1_555 1_555
W13 O50 2.302 1_555 1_555
W14 O55 1.897 1_555 1_555
W15 O59 2.413 1_555 1_555
W16 O64 1.945 1_555 1_555
W17 O49 1.912 1_555 1_555
W18 O48 1.850 1_555 1_555
W19 O54 1.844 1_555 1_555
W20 O73 1.949 1_555 1_555
W21 O58 1.950 1_555 1_555
W22 O67 2.427 1_555 1_555
Dy1 O29 2.392 1_555 1_555
As1 O11 1.678 1_555 1_555
As2 O50 1.666 1_555 1_555
O8 W1 1.926 1_555 1_555
O9 W1 1.828 1_555 1_555
O10 W1 1.983 1_555 1_555
O11 W1 2.353 1_555 1_555
O12 W1 1.962 1_555 1_555
O13 W2 1.721 1_555 1_555
O14 W2 1.842 1_555 1_555
O15 W2 1.921 1_555 1_555
O16 W2 2.003 1_555 1_555
O17 W3 1.724 1_555 1_555
O18 W3 1.910 1_555 1_555
O19 W3 1.909 1_555 1_555
O20 W4 1.714 1_555 1_555
O21 W4 2.449 1_555 1_555
O22 W4 1.942 1_555 1_555
O23 W4 1.866 1_555 1_555
O24 W4 1.938 1_555 1_555
O25 W5 1.717 1_555 1_555
O26 W5 1.879 1_555 1_555
O27 W5 1.927 1_555 1_555
O28 W6 1.742 1_555 1_555
O29 W6 1.779 1_555 1_555
O30 W6 2.314 1_555 1_555
O31 W6 1.957 1_555 1_555
O32 W7 1.732 1_555 1_555
O33 W7 1.769 1_555 1_555
O34 W7 1.947 1_555 1_555
O35 W8 1.716 1_555 1_555
O36 W8 2.370 1_555 1_555
O37 W8 1.912 1_555 1_555
O38 W8 1.943 1_555 1_555
O39 W9 1.749 1_555 1_555
O40 W9 1.852 1_555 1_555
O41 W10 1.710 1_555 1_555
O42 W10 1.782 1_555 1_555
O43 W10 1.910 1_555 1_555
O44 W11 1.773 1_555 1_555
O45 W11 1.729 1_555 1_555
O46 Dy1 2.459 1_555 1_555
O47 W12 1.724 1_555 1_555
O48 W12 2.098 1_555 1_555
O49 W12 1.949 1_555 1_555
O50 W12 2.306 1_555 1_555
O51 W12 1.943 1_555 1_555
O52 W13 1.736 1_555 1_555
O53 W13 1.788 1_555 1_555
O54 W13 2.058 1_555 1_555
O55 W13 1.957 1_555 1_555
O56 W14 1.719 1_555 1_555
O57 W14 1.952 1_555 1_555
O58 W14 1.958 1_555 1_555
O59 W14 2.340 1_555 1_555
O60 W14 1.905 1_555 1_555
O61 W15 1.759 1_555 1_555
O62 W15 1.738 1_555 1_555
O63 W15 2.092 1_555 1_555
O64 W15 1.921 1_555 1_555
O65 W16 1.743 1_555 1_555
O66 W16 1.756 1_555 1_555
O67 W16 2.395 1_555 1_555
O68 W16 2.000 1_555 1_555
O69 W17 1.725 1_555 1_555
O70 W17 1.944 1_555 1_555
O71 W17 1.926 1_555 1_555
O72 W18 1.741 1_555 1_555
O73 W18 1.963 1_555 1_555
O74 W18 2.393 1_555 1_555
O75 W18 1.951 1_555 1_555
O76 W19 1.714 1_555 1_555
O77 W19 1.962 1_555 1_555
O78 W20 1.709 1_555 1_555
O79 W20 1.898 1_555 1_555
O80 W20 1.895 1_555 1_555
O81 W21 1.721 1_555 1_555
O82 W21 1.939 1_555 1_555
O83 W22 1.730 1_555 1_555
O84 W16 2.105 1_555 1_555
Cu1 N1 2.030 1_555 1_555
Cu2 N3 2.028 1_555 1_555
Cu3 N7 1.967 1_555 1_555
Cu4 N11 1.971 1_555 1_555
Cu5 N15 2.021 1_555 1_555
Cu6 N19 1.979 1_555 1_555
N1 H1 0.899 1_555 1_555
H2 N1 0.900 1_555 1_555
N2 Cu1 2.000 1_555 1_555
H3 N2 0.899 1_555 1_555
H4 N2 0.901 1_555 1_555
N3 H5 0.899 1_555 1_555
H6 N3 0.900 1_555 1_555
N4 Cu2 2.022 1_555 1_555
H7 N4 0.899 1_555 1_555
H8 N4 0.900 1_555 1_555
N5 Cu2 2.022 1_555 1_555
H9 N5 0.900 1_555 1_555
H10 N5 0.900 1_555 1_555
N6 Cu2 2.038 1_555 1_555
H11 N6 0.900 1_555 1_555
H12 N6 0.898 1_555 1_555
N7 H13 0.900 1_555 1_555
H14 N7 0.901 1_555 1_555
N8 Cu3 2.006 1_555 1_555
H15 N8 0.899 1_555 1_555
H16 N8 0.901 1_555 1_555
N9 Cu3 1.982 1_555 1_555
H17 N9 0.901 1_555 1_555
H18 N9 0.900 1_555 1_555
N10 Cu3 1.990 1_555 1_555
H19 N10 0.899 1_555 1_555
H20 N10 0.900 1_555 1_555
N11 H21 0.900 1_555 1_555
H22 N11 0.901 1_555 1_555
N12 Cu4 2.005 1_555 1_555
H23 N12 0.900 1_555 1_555
H24 N12 0.898 1_555 1_555
N13 Cu4 2.029 1_555 1_555
H25 N13 0.901 1_555 1_555
H26 N13 0.901 1_555 1_555
N14 Cu4 2.024 1_555 1_555
H27 N14 0.901 1_555 1_555
H28 N14 0.901 1_555 1_555
N15 H29 0.901 1_555 1_555
H30 N15 0.899 1_555 1_555
N16 Cu5 2.018 1_555 1_555
H31 N16 0.901 1_555 1_555
H32 N16 0.899 1_555 1_555
N17 Cu5 1.970 1_555 1_555
H33 N17 0.901 1_555 1_555
H34 N17 0.900 1_555 1_555
N18 Cu5 1.910 1_555 1_555
H35 N18 0.899 1_555 1_555
H36 N18 0.899 1_555 1_555
N19 H37 0.898 1_555 1_555
H38 N19 0.900 1_555 1_555
N20 Cu6 2.033 1_555 1_555
H39 N20 0.899 1_555 1_555
H40 N20 0.900 1_555 1_555
N21 Cu6 1.939 1_555 1_555
H41 N21 0.901 1_555 1_555
H42 N21 0.900 1_555 1_555
N22 Cu6 2.007 1_555 1_555
H43 N22 0.899 1_555 1_555
H44 N22 0.901 1_555 1_555
C1 N1 1.510 1_555 1_555
H45 C1 0.971 1_555 1_555
H46 C1 0.971 1_555 1_555
C2 N2 1.333 1_555 1_555
H47 C2 0.979 1_555 1_555
C3 C2 1.390 1_555 1_555
H48 C3 0.959 1_555 1_555
H49 C3 0.961 1_555 1_555
H50 C3 0.960 1_555 1_555
C4 N3 1.479 1_555 1_555
H51 C4 0.971 1_555 1_555
H52 C4 0.969 1_555 1_555
C5 N4 1.485 1_555 1_555
H53 C5 0.975 1_555 1_555
C6 C5 1.402 1_555 1_555
H54 C6 0.961 1_555 1_555
H55 C6 0.957 1_555 1_555
H56 C6 0.961 1_555 1_555
C7 N5 1.456 1_555 1_555
H57 C7 0.969 1_555 1_555
H58 C7 0.969 1_555 1_555
C8 N6 1.483 1_555 1_555
H59 C8 0.985 1_555 1_555
C9 C8 1.549 1_555 1_555
H60 C9 0.960 1_555 1_555
H61 C9 0.960 1_555 1_555
H62 C9 0.960 1_555 1_555
C10 N7 1.429 1_555 1_555
H63 C10 0.969 1_555 1_555
H64 C10 0.971 1_555 1_555
C11 N8 1.466 1_555 1_555
H65 C11 0.982 1_555 1_555
C12 C11 1.440 1_555 1_555
H66 C12 0.961 1_555 1_555
H67 C12 0.961 1_555 1_555
H68 C12 0.959 1_555 1_555
C13 N9 1.499 1_555 1_555
H69 C13 0.969 1_555 1_555
H70 C13 0.968 1_555 1_555
C14 N10 1.440 1_555 1_555
H71 C14 0.981 1_555 1_555
C15 C14 1.564 1_555 1_555
H72 C15 0.961 1_555 1_555
H73 C15 0.961 1_555 1_555
H74 C15 0.957 1_555 1_555
C16 N11 1.436 1_555 1_555
H75 C16 0.965 1_555 1_555
H76 C16 0.970 1_555 1_555
C17 N12 1.516 1_555 1_555
H77 C17 0.978 1_555 1_555
C18 C17 1.558 1_555 1_555
H78 C18 0.965 1_555 1_555
H79 C18 0.957 1_555 1_555
H80 C18 0.956 1_555 1_555
C19 N13 1.527 1_555 1_555
H81 C19 0.967 1_555 1_555
H82 C19 0.970 1_555 1_555
C20 N14 1.507 1_555 1_555
H83 C20 0.980 1_555 1_555
C21 C20 1.492 1_555 1_555
H84 C21 0.960 1_555 1_555
H85 C21 0.962 1_555 1_555
H86 C21 0.959 1_555 1_555
C22 N15 1.490 1_555 1_555
H87 C22 0.971 1_555 1_555
H88 C22 0.969 1_555 1_555
C23 N16 1.449 1_555 1_555
H89 C23 0.979 1_555 1_555
C24 C23 1.392 1_555 1_555
H90 C24 0.962 1_555 1_555
H91 C24 0.960 1_555 1_555
H92 C24 0.959 1_555 1_555
C25 N17 1.549 1_555 1_555
H93 C25 0.970 1_555 1_555
H94 C25 0.970 1_555 1_555
C26 N18 1.396 1_555 1_555
H95 C26 0.981 1_555 1_555
C27 C26 1.496 1_555 1_555
H96 C27 0.960 1_555 1_555
H97 C27 0.960 1_555 1_555
H98 C27 0.959 1_555 1_555
C28 N19 1.495 1_555 1_555
H99 C28 0.971 1_555 1_555
H100 C28 0.969 1_555 1_555
C29 N20 1.483 1_555 1_555
H101 C29 0.981 1_555 1_555
C30 C29 1.537 1_555 1_555
H102 C30 0.959 1_555 1_555
H103 C30 0.959 1_555 1_555
H104 C30 0.961 1_555 1_555
C31 N21 1.466 1_555 1_555
H105 C31 0.969 1_555 1_555
H106 C31 0.968 1_555 1_555
C32 N22 1.526 1_555 1_555
H107 C32 0.981 1_555 1_555
C33 C32 1.503 1_555 1_555
H108 C33 0.961 1_555 1_555
H109 C33 0.959 1_555 1_555
H110 C33 0.960 1_555 1_555
N1A Cu1 2.030 1_555 1_555
H1A N1A 0.899 1_555 1_555
H2A N1A 0.900 1_555 1_555
N2A Cu1 2.000 1_555 1_555
H3A N2A 0.899 1_555 1_555
H4A N2A 0.901 1_555 1_555
C1A N1A 1.510 1_555 1_555
H45A C1A 0.971 1_555 1_555
H46A C1A 0.971 1_555 1_555
C2A N2A 1.333 1_555 1_555
H47A C2A 0.979 1_555 1_555
C3A C2A 1.390 1_555 1_555
H48A C3A 0.959 1_555 1_555
H49A C3A 0.961 1_555 1_555
H50A C3A 0.960 1_555 1_555
W2 O12 1.939 1_555 1_555
W3 O11 2.397 1_555 1_555
W3 O16 1.932 1_555 1_555
W5 O21 2.363 1_555 1_555
W5 O24 1.949 1_555 1_555
W6 O27 1.935 1_555 1_555
W7 O30 2.309 1_555 1_555
W7 O31 1.950 1_555 1_555
W8 O34 1.934 1_555 1_555
W9 O22 1.901 1_555 1_555
W9 O36 2.415 1_555 1_555
W9 O38 1.954 1_555 1_555
W10 O37 1.985 1_555 1_555
W10 O40 2.085 1_555 1_555
W11 O23 2.083 1_555 1_555
W11 O26 1.979 1_555 1_555
W11 O43 1.944 1_555 1_555
W13 O51 1.954 1_555 1_555
W15 O60 1.990 1_555 1_555
W17 O67 2.376 1_555 1_555
W17 O68 1.909 1_555 1_555
W18 O71 1.933 1_555 1_555
W19 O57 1.944 1_555 1_555
W19 O74 2.370 1_555 1_555
W19 O75 1.955 1_555 1_555
W20 O74 2.388 1_555 1_555
W20 O77 1.937 1_555 1_555
W21 O59 2.445 1_555 1_555
W21 O63 1.857 1_555 1_555
W21 O80 1.965 1_555 1_555
W22 O70 1.980 1_555 1_555
W22 O79 1.951 1_555 1_555
W22 O82 1.895 1_555 1_555
W22 O84 1.857 1_555 1_555
Dy1 O33 2.417 1_555 1_555
Dy1 O42 2.345 1_555 1_555
Dy1 O44 2.384 1_555 1_555
Dy1 O53 2.399 1_555 1_555
Dy1 O61 2.397 1_555 1_555
Dy1 O66 2.410 1_555 1_555
As1 O21 1.677 1_555 1_555
As1 O30 1.668 1_555 1_555
As1 O36 1.679 1_555 1_555
As2 O59 1.682 1_555 1_555
As2 O67 1.663 1_555 1_555
As2 O74 1.670 1_555 1_555
C1 C2 1.489 1_555 1_555
C4 C5 1.423 1_555 1_555
C7 C8 1.513 1_555 1_555
C10 C11 1.489 1_555 1_555
C13 C14 1.423 1_555 1_555
C16 C17 1.380 1_555 1_555
C19 C20 1.448 1_555 1_555
C22 C23 1.623 1_555 1_555
C25 C26 1.501 1_555 1_555
C28 C29 1.494 1_555 1_555
C31 C32 1.420 1_555 1_555
C1A C2A 1.489 1_555 1_555
#END

data_CSD_CIF_MATXAI
_audit_creation_date 2012-05-22
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD MATXAI
_database_code_depnum_ccdc_archive 'CCDC 838739'
_chemical_formula_sum 'C60 H62 Cl2 Fe2 P2 Pd1'
_chemical_formula_moiety
;
C60 H62 Cl2 Fe2 P2 Pd1
;
_journal_coden_Cambridge 36
_journal_volume 706
_journal_year 2012
_journal_page_first 52
_journal_name_full 'J.Organomet.Chem. '
loop_
_publ_author_name
"B.Milde"
"D.Schaarschmidt"
"P.Ecorchard"
"H.Lang"
_chemical_name_systematic
;
trans-Dichloro-bis(bis(2,4,6-trimethylphenyl)(ferrocenylethynyl)phosphine)-pal
ladium(ii)
;
_cell_volume   1272.353
_exptl_crystal_colour 'red'
_exptl_crystal_density_diffrn 1.48
_exptl_crystal_description 'plate'
_diffrn_ambient_temperature 100
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.0315
_refine_ls_wR_factor_gt 0.0315
_symmetry_cell_setting triclinic
_symmetry_space_group_name_H-M 'P -1'
_symmetry_Int_Tables_number 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,-z
_cell_length_a 10.7065(3)
_cell_length_b 11.1859(3)
_cell_length_c 11.7479(3)
_cell_angle_alpha 70.779(2)
_cell_angle_beta 78.395(2)
_cell_angle_gamma 74.904(2)
_cell_formula_units_Z 1
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
Cl 0.99
Fe 1.52
P 1.05
Pd 1.39
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Pd1 Pd 0.00000 0.00000 1.00000
Cl1 Cl 0.09236(7) -0.19923(7) 0.96871(7)
Fe1 Fe -0.27371(4) -0.40981(4) 0.98208(4)
C1 C -0.2740(3) -0.3761(3) 1.1422(3)
C2 C -0.2403(3) -0.5119(3) 1.1559(3)
H1 H -0.16260 -0.56770 1.17930
C3 C -0.3460(3) -0.5468(3) 1.1276(3)
H2 H -0.34990 -0.62970 1.13000
C4 C -0.4446(3) -0.4341(3) 1.0952(3)
H3 H -0.52430 -0.43040 1.07260
C5 C -0.4014(3) -0.3276(3) 1.1030(3)
H4 H -0.44720 -0.24210 1.08590
C6 C -0.1282(3) -0.3329(3) 0.8618(3)
H5 H -0.06970 -0.29460 0.87900
C7 C -0.1102(3) -0.4660(3) 0.8717(3)
H6 H -0.03780 -0.53030 0.89650
C8 C -0.2222(3) -0.4837(3) 0.8371(3)
H7 H -0.23580 -0.56180 0.83530
C9 C -0.3093(3) -0.3628(3) 0.8059(3)
H8 H -0.39020 -0.34710 0.78020
C10 C -0.2508(3) -0.2687(3) 0.8211(3)
H9 H -0.28700 -0.18070 0.80680
C11 C -0.2010(3) -0.2972(3) 1.1647(3)
C12 C -0.1513(3) -0.2247(3) 1.1880(3)
P1 P -0.07540(7) -0.10709(7) 1.19762(7)
C13 C 0.0414(3) -0.2076(3) 1.3054(3)
C14 C 0.1762(3) -0.2134(3) 1.2722(3)
C15 C 0.2613(3) -0.3047(3) 1.3493(3)
H10 H 0.35060 -0.31180 1.32560
C16 C 0.2186(3) -0.3858(3) 1.4606(3)
C17 C 0.0850(3) -0.3716(3) 1.4954(3)
H11 H 0.05460 -0.42200 1.57110
C18 C -0.0046(3) -0.2847(3) 1.4209(3)
C19 C 0.2395(3) -0.1260(3) 1.1609(3)
H12 H 0.17350 -0.06660 1.11330
H13 H 0.29830 -0.17730 1.11320
H14 H 0.28690 -0.07840 1.18520
C20 C 0.3138(3) -0.4806(3) 1.5418(3)
H15 H 0.26730 -0.52830 1.61400
H16 H 0.36540 -0.43490 1.56360
H17 H 0.36970 -0.53940 1.50000
C21 C -0.1468(3) -0.2735(3) 1.4728(3)
H18 H -0.19950 -0.21100 1.41360
H19 H -0.16140 -0.24610 1.54460
H20 H -0.16980 -0.35610 1.49300
C22 C -0.1998(3) -0.0023(3) 1.2744(3)
C23 C -0.1587(3) 0.0597(3) 1.3439(3)
C24 C -0.2521(3) 0.1283(3) 1.4118(3)
H21 H -0.22520 0.16630 1.45960
C25 C -0.3853(3) 0.1425(3) 1.4112(3)
C26 C -0.4223(3) 0.0914(3) 1.3340(3)
H22 H -0.51070 0.10370 1.32970
C27 C -0.3331(3) 0.0226(3) 1.2625(3)
C28 C -0.0171(3) 0.0605(3) 1.3416(3)
H23 H 0.03690 0.00930 1.29140
H24 H 0.00590 0.02470 1.42270
H25 H -0.00450 0.14780 1.30920
C29 C -0.4859(3) 0.2160(4) 1.4869(4)
H26 H -0.44320 0.24390 1.53510
H27 H -0.54250 0.16090 1.53930
H28 H -0.53620 0.29020 1.43450
C30 C -0.3871(3) -0.0160(3) 1.1733(3)
H29 H -0.31700 -0.06300 1.12950
H30 H -0.43010 0.06030 1.11720
H31 H -0.44840 -0.06980 1.21660
Cl1A Cl -0.09236(7) 0.19923(7) 1.03129(7)
Fe1A Fe 0.27371(4) 0.40981(4) 1.01792(4)
C1A C 0.2740(3) 0.3761(3) 0.8578(3)
C2A C 0.2403(3) 0.5119(3) 0.8441(3)
H1A H 0.16260 0.56770 0.82070
C3A C 0.3460(3) 0.5468(3) 0.8724(3)
H2A H 0.34990 0.62970 0.87000
C4A C 0.4446(3) 0.4341(3) 0.9048(3)
H3A H 0.52430 0.43040 0.92740
C5A C 0.4014(3) 0.3276(3) 0.8970(3)
H4A H 0.44720 0.24210 0.91410
C6A C 0.1282(3) 0.3329(3) 1.1382(3)
H5A H 0.06970 0.29460 1.12100
C7A C 0.1102(3) 0.4660(3) 1.1283(3)
H6A H 0.03780 0.53030 1.10350
C8A C 0.2222(3) 0.4837(3) 1.1629(3)
H7A H 0.23580 0.56180 1.16470
C9A C 0.3093(3) 0.3628(3) 1.1941(3)
H8A H 0.39020 0.34710 1.21980
C10A C 0.2508(3) 0.2687(3) 1.1789(3)
H9A H 0.28700 0.18070 1.19320
C11A C 0.2010(3) 0.2972(3) 0.8353(3)
C12A C 0.1513(3) 0.2247(3) 0.8120(3)
P1A P 0.07540(7) 0.10709(7) 0.80238(7)
C13A C -0.0414(3) 0.2076(3) 0.6946(3)
C14A C -0.1762(3) 0.2134(3) 0.7278(3)
C15A C -0.2613(3) 0.3047(3) 0.6507(3)
H10A H -0.35060 0.31180 0.67440
C16A C -0.2186(3) 0.3858(3) 0.5394(3)
C17A C -0.0850(3) 0.3716(3) 0.5046(3)
H11A H -0.05460 0.42200 0.42890
C18A C 0.0046(3) 0.2847(3) 0.5791(3)
C19A C -0.2395(3) 0.1260(3) 0.8391(3)
H12A H -0.17350 0.06660 0.88670
H13A H -0.29830 0.17730 0.88680
H14A H -0.28690 0.07840 0.81480
C20A C -0.3138(3) 0.4806(3) 0.4582(3)
H15A H -0.26730 0.52830 0.38600
H16A H -0.36540 0.43490 0.43640
H17A H -0.36970 0.53940 0.50000
C21A C 0.1468(3) 0.2735(3) 0.5272(3)
H18A H 0.19950 0.21100 0.58640
H19A H 0.16140 0.24610 0.45540
H20A H 0.16980 0.35610 0.50700
C22A C 0.1998(3) 0.0023(3) 0.7256(3)
C23A C 0.1587(3) -0.0597(3) 0.6561(3)
C24A C 0.2521(3) -0.1283(3) 0.5882(3)
H21A H 0.22520 -0.16630 0.54040
C25A C 0.3853(3) -0.1425(3) 0.5888(3)
C26A C 0.4223(3) -0.0914(3) 0.6660(3)
H22A H 0.51070 -0.10370 0.67030
C27A C 0.3331(3) -0.0226(3) 0.7375(3)
C28A C 0.0171(3) -0.0605(3) 0.6584(3)
H23A H -0.03690 -0.00930 0.70860
H24A H -0.00590 -0.02470 0.57730
H25A H 0.00450 -0.14780 0.69080
C29A C 0.4859(3) -0.2160(4) 0.5131(4)
H26A H 0.44320 -0.24390 0.46490
H27A H 0.54250 -0.16090 0.46070
H28A H 0.53620 -0.29020 0.56550
C30A C 0.3871(3) 0.0160(3) 0.8267(3)
H29A H 0.31700 0.06300 0.87050
H30A H 0.43010 -0.06030 0.88280
H31A H 0.44840 0.06980 0.78340
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Pd1 Cl1 2.308 1_555 1_555
Fe1 C1 2.036 1_555 1_555
C1 C2 1.428 1_555 1_555
C2 Fe1 2.037 1_555 1_555
H1 C2 0.930 1_555 1_555
C3 Fe1 2.057 1_555 1_555
H2 C3 0.930 1_555 1_555
C4 Fe1 2.057 1_555 1_555
H3 C4 0.931 1_555 1_555
C5 Fe1 2.039 1_555 1_555
H4 C5 0.930 1_555 1_555
C6 Fe1 2.044 1_555 1_555
H5 C6 0.930 1_555 1_555
C7 Fe1 2.047 1_555 1_555
H6 C7 0.930 1_555 1_555
C8 Fe1 2.049 1_555 1_555
H7 C8 0.930 1_555 1_555
C9 Fe1 2.050 1_555 1_555
H8 C9 0.929 1_555 1_555
C10 Fe1 2.044 1_555 1_555
H9 C10 0.931 1_555 1_555
C11 C1 1.434 1_555 1_555
C12 C11 1.202 1_555 1_555
P1 Pd1 2.323 1_555 1_555
C13 P1 1.843 1_555 1_555
C14 C13 1.407 1_555 1_555
C15 C14 1.390 1_555 1_555
H10 C15 0.931 1_555 1_555
C16 C15 1.391 1_555 1_555
C17 C16 1.388 1_555 1_555
H11 C17 0.929 1_555 1_555
C18 C13 1.418 1_555 1_555
C19 C14 1.507 1_555 1_555
H12 C19 0.961 1_555 1_555
H13 C19 0.960 1_555 1_555
H14 C19 0.960 1_555 1_555
C20 C16 1.495 1_555 1_555
H15 C20 0.960 1_555 1_555
H16 C20 0.960 1_555 1_555
H17 C20 0.960 1_555 1_555
C21 C18 1.511 1_555 1_555
H18 C21 0.961 1_555 1_555
H19 C21 0.960 1_555 1_555
H20 C21 0.960 1_555 1_555
C22 P1 1.833 1_555 1_555
C23 C22 1.420 1_555 1_555
C24 C23 1.381 1_555 1_555
H21 C24 0.930 1_555 1_555
C25 C24 1.394 1_555 1_555
C26 C25 1.382 1_555 1_555
H22 C26 0.930 1_555 1_555
C27 C22 1.408 1_555 1_555
C28 C23 1.513 1_555 1_555
H23 C28 0.961 1_555 1_555
H24 C28 0.959 1_555 1_555
H25 C28 0.959 1_555 1_555
C29 C25 1.504 1_555 1_555
H26 C29 0.960 1_555 1_555
H27 C29 0.960 1_555 1_555
H28 C29 0.960 1_555 1_555
C30 C27 1.513 1_555 1_555
H29 C30 0.960 1_555 1_555
H30 C30 0.960 1_555 1_555
H31 C30 0.960 1_555 1_555
Cl1A Pd1 2.308 1_555 1_555
Fe1A C1A 2.036 1_555 1_555
C1A C2A 1.428 1_555 1_555
C2A Fe1A 2.037 1_555 1_555
H1A C2A 0.930 1_555 1_555
C3A Fe1A 2.057 1_555 1_555
H2A C3A 0.930 1_555 1_555
C4A Fe1A 2.057 1_555 1_555
H3A C4A 0.931 1_555 1_555
C5A Fe1A 2.039 1_555 1_555
H4A C5A 0.930 1_555 1_555
C6A Fe1A 2.044 1_555 1_555
H5A C6A 0.930 1_555 1_555
C7A Fe1A 2.047 1_555 1_555
H6A C7A 0.930 1_555 1_555
C8A Fe1A 2.049 1_555 1_555
H7A C8A 0.930 1_555 1_555
C9A Fe1A 2.050 1_555 1_555
H8A C9A 0.929 1_555 1_555
C10A Fe1A 2.044 1_555 1_555
H9A C10A 0.931 1_555 1_555
C11A C1A 1.434 1_555 1_555
C12A C11A 1.202 1_555 1_555
P1A Pd1 2.323 1_555 1_555
C13A P1A 1.843 1_555 1_555
C14A C13A 1.407 1_555 1_555
C15A C14A 1.390 1_555 1_555
H10A C15A 0.931 1_555 1_555
C16A C15A 1.391 1_555 1_555
C17A C16A 1.388 1_555 1_555
H11A C17A 0.929 1_555 1_555
C18A C13A 1.418 1_555 1_555
C19A C14A 1.507 1_555 1_555
H12A C19A 0.961 1_555 1_555
H13A C19A 0.960 1_555 1_555
H14A C19A 0.960 1_555 1_555
C20A C16A 1.495 1_555 1_555
H15A C20A 0.960 1_555 1_555
H16A C20A 0.960 1_555 1_555
H17A C20A 0.960 1_555 1_555
C21A C18A 1.511 1_555 1_555
H18A C21A 0.961 1_555 1_555
H19A C21A 0.960 1_555 1_555
H20A C21A 0.960 1_555 1_555
C22A P1A 1.833 1_555 1_555
C23A C22A 1.420 1_555 1_555
C24A C23A 1.381 1_555 1_555
H21A C24A 0.930 1_555 1_555
C25A C24A 1.394 1_555 1_555
C26A C25A 1.382 1_555 1_555
H22A C26A 0.930 1_555 1_555
C27A C22A 1.408 1_555 1_555
C28A C23A 1.513 1_555 1_555
H23A C28A 0.961 1_555 1_555
H24A C28A 0.959 1_555 1_555
H25A C28A 0.959 1_555 1_555
C29A C25A 1.504 1_555 1_555
H26A C29A 0.960 1_555 1_555
H27A C29A 0.960 1_555 1_555
H28A C29A 0.960 1_555 1_555
C30A C27A 1.513 1_555 1_555
H29A C30A 0.960 1_555 1_555
H30A C30A 0.960 1_555 1_555
H31A C30A 0.960 1_555 1_555
C1 C5 1.439 1_555 1_555
C2 C3 1.418 1_555 1_555
C3 C4 1.415 1_555 1_555
C4 C5 1.420 1_555 1_555
C6 C7 1.419 1_555 1_555
C6 C10 1.415 1_555 1_555
C7 C8 1.420 1_555 1_555
C8 C9 1.410 1_555 1_555
C9 C10 1.430 1_555 1_555
C12 P1 1.759 1_555 1_555
C17 C18 1.387 1_555 1_555
C26 C27 1.389 1_555 1_555
C1A C5A 1.439 1_555 1_555
C2A C3A 1.418 1_555 1_555
C3A C4A 1.415 1_555 1_555
C4A C5A 1.420 1_555 1_555
C6A C7A 1.419 1_555 1_555
C6A C10A 1.415 1_555 1_555
C7A C8A 1.420 1_555 1_555
C8A C9A 1.410 1_555 1_555
C9A C10A 1.430 1_555 1_555
C12A P1A 1.759 1_555 1_555
C17A C18A 1.387 1_555 1_555
C26A C27A 1.389 1_555 1_555
#END

data_CSD_CIF_MAWNON
_audit_creation_date 2000-10-02
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD MAWNON
_database_code_depnum_ccdc_archive 'CCDC 142548'
_database_code_depnum_ccdc_journal 186/1802
_chemical_formula_sum 'C38 H32 O2 P2 Pb1 S2'
_chemical_formula_moiety
;
C38 H32 O2 P2 Pb1 S2
;
_journal_coden_Cambridge 186
_journal_year 2000
_journal_page_first 769
_journal_name_full 'J.Chem.Soc.,Dalton Trans. '
loop_
_publ_author_name
"P.Perez-Lourido"
"J.Romero"
"J.A.Garcia-Vazquez"
"A.Sousa"
"Yifan Zheng"
"J.R.Dilworth"
"J.Zubieta"
_chemical_name_systematic
;
bis(2-(Diphenylphosphinoylmethyl)benzenethiolato)-lead(ii)
;
_cell_volume   3453.930
_exptl_crystal_colour 'white'
_exptl_crystal_density_diffrn 1.642
_exptl_crystal_description 'brick'
_exptl_crystal_preparation 'dichloromethane/diethyl ether'
_diffrn_ambient_temperature 150
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.0341
_refine_ls_wR_factor_gt 0.0341
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'C c'
_symmetry_Int_Tables_number 9
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 x,-y,1/2+z
3 1/2+x,1/2+y,z
4 1/2+x,1/2-y,1/2+z
_cell_length_a 14.646(1)
_cell_length_b 15.501(1)
_cell_length_c 15.429(1)
_cell_angle_alpha 90
_cell_angle_beta 99.583(2)
_cell_angle_gamma 90
_cell_formula_units_Z 4
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
O 0.68
P 1.05
Pb 1.54
S 1.02
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Pb1 Pb 0.506494(19) 0.102246(4) 0.90630(2)
S1 S 0.54218(4) 0.21493(5) 1.03072(4)
S2 S 0.47522(4) 0.21655(5) 0.78000(5)
O1 O 0.67496(11) 0.10383(9) 0.88960(12)
O2 O 0.33005(12) 0.10683(9) 0.91117(11)
P1 P 0.76845(4) 0.14872(4) 0.93972(4)
P2 P 0.24782(4) 0.15055(5) 0.87421(4)
C1 C 0.61477(13) 0.15182(17) 1.09982(13)
C2 C 0.71508(14) 0.15634(14) 1.09866(14)
C3 C 0.76529(17) 0.10108(17) 1.15589(19)
H1 H 0.82810 0.10170 1.15260
C4 C 0.7424(3) 0.0425(3) 1.21979(19)
H2 H 0.78490 0.00940 1.25730
C5 C 0.6402(3) 0.0420(3) 1.21776(19)
H3 H 0.61500 0.00430 1.25440
C6 C 0.5786(2) 0.0994(2) 1.15928(18)
H4 H 0.51560 0.10090 1.16190
C7 C 0.7559(2) 0.20461(18) 1.0373(2)
H5 H 0.81660 0.22380 1.06570
H6 H 0.71850 0.25560 1.02140
C8 C 0.85796(17) 0.0710(2) 0.96823(18)
C9 C 0.8445(3) -0.0189(2) 0.9552(2)
H7 H 0.78680 -0.03660 0.92600
C10 C 0.9061(3) -0.0798(2) 0.9807(4)
H8 H 0.89440 -0.13870 0.97500
C11 C 1.00412(19) -0.0388(2) 1.0229(2)
H9 H 1.05560 -0.07330 1.04130
C12 C 1.00830(19) 0.0382(3) 1.0297(3)
H10 H 1.06780 0.05710 1.05210
C13 C 0.9509(3) 0.1012(2) 1.0135(4)
C14 C 0.20857(13) 0.23581(11) 0.93542(13)
C15 C 0.26363(19) 0.25628(17) 1.01484(16)
H11 H 0.31670 0.22380 1.03330
C16 C 0.2432(3) 0.3219(2) 1.0667(2)
H12 H 0.28110 0.33450 1.11980
C17 C 0.1676(3) 0.3669(2) 1.0392(3)
H13 H 0.15130 0.41240 1.07290
C18 C 0.1125(2) 0.3465(2) 0.9597(3)
H14 H 0.05950 0.37890 0.94130
C19 C 0.13300(16) 0.28089(16) 0.90785(19)
H15 H 0.09510 0.26820 0.85480
C20 C 0.38786(16) 0.14761(18) 0.70830(15)
C21 C 0.29900(17) 0.14848(19) 0.70923(16)
C22 C 0.23012(19) 0.10376(16) 0.64866(18)
H16 H 0.16660 0.10710 0.64770
C23 C 0.2709(2) 0.0570(2) 0.5944(2)
H17 H 0.23110 0.02290 0.55540
C24 C 0.3528(3) 0.0516(2) 0.58749(19)
H18 H 0.37080 0.01710 0.54400
C25 C 0.4192(2) 0.09741(19) 0.6450(2)
H19 H 0.48180 0.09430 0.64100
C26 C 0.26052(14) 0.21091(15) 0.77561(14)
H20 H 0.20110 0.23410 0.74860
H21 H 0.30300 0.25860 0.79080
C27 C 0.15452(16) 0.07528(17) 0.84062(17)
C28 C 0.1767(2) -0.00816(18) 0.85603(19)
H22 H 0.23550 -0.02500 0.88320
C29 C 0.1045(3) -0.0700(3) 0.8282(3)
H23 H 0.12180 -0.12700 0.84040
C30 C 0.0302(3) -0.0616(3) 0.7941(3)
H24 H -0.00900 -0.10860 0.78060
C31 C -0.0015(2) 0.0282(2) 0.7719(2)
H25 H -0.05980 0.04210 0.74120
C32 C 0.0732(3) 0.09486(19) 0.8057(4)
H26 H 0.05770 0.15300 0.80000
C33 C 0.81385(12) 0.21818(15) 0.85644(12)
C34 C 0.82010(19) 0.1823(2) 0.77276(16)
H27 H 0.79930 0.12620 0.76040
C35 C 0.8562(3) 0.2281(3) 0.7089(2)
H28 H 0.85980 0.20370 0.65450
C36 C 0.8860(3) 0.3097(3) 0.7288(3)
H29 H 0.91060 0.34230 0.68750
C37 C 0.8797(3) 0.3457(2) 0.8124(3)
H30 H 0.90050 0.40170 0.82480
C38 C 0.8437(2) 0.29989(18) 0.87629(19)
H31 H 0.84010 0.32430 0.93070
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Pb1 S1 2.584 1_555 1_555
S1 C1 1.687 1_555 1_555
S2 Pb1 2.617 1_555 1_555
O1 Pb1 2.523 1_555 1_555
O2 Pb1 2.599 1_555 1_555
P1 O1 1.614 1_555 1_555
P2 O2 1.416 1_555 1_555
C1 C2 1.474 1_555 1_555
C2 C3 1.356 1_555 1_555
C3 H1 0.930 1_555 1_555
C4 C3 1.421 1_555 1_555
H2 C4 0.930 1_555 1_555
C5 C4 1.492 1_555 1_555
H3 C5 0.931 1_555 1_555
C6 C1 1.394 1_555 1_555
H4 C6 0.931 1_555 1_555
C7 P1 1.773 1_555 1_555
H5 C7 0.970 1_555 1_555
H6 C7 0.970 1_555 1_555
C8 P1 1.781 1_555 1_555
C9 C8 1.417 1_555 1_555
H7 C9 0.930 1_555 1_555
C10 C9 1.320 1_555 1_555
H8 C10 0.930 1_555 1_555
C11 C10 1.605 1_555 1_555
H9 C11 0.929 1_555 1_555
C12 C11 1.199 1_555 1_555
H10 C12 0.930 1_555 1_555
C13 C8 1.498 1_555 1_555
C14 P2 1.775 1_555 1_555
C15 C14 1.387 1_555 1_555
H11 C15 0.930 1_555 1_555
C16 C15 1.358 1_555 1_555
H12 C16 0.931 1_555 1_555
C17 C16 1.318 1_555 1_555
H13 C17 0.931 1_555 1_555
C18 C17 1.388 1_555 1_555
H14 C18 0.928 1_555 1_555
C19 C14 1.318 1_555 1_555
H15 C19 0.930 1_555 1_555
C20 S2 1.879 1_555 1_555
C21 C20 1.304 1_555 1_555
C22 C21 1.434 1_555 1_555
H16 C22 0.929 1_555 1_555
C23 C22 1.323 1_555 1_555
H17 C23 0.930 1_555 1_555
C24 C23 1.225 1_555 1_555
H18 C24 0.930 1_555 1_555
C25 C20 1.385 1_555 1_555
H19 C25 0.930 1_555 1_555
C26 P2 1.822 1_555 1_555
H20 C26 0.969 1_555 1_555
H21 C26 0.970 1_555 1_555
C27 P2 1.806 1_555 1_555
C28 C27 1.345 1_555 1_555
H22 C28 0.930 1_555 1_555
C29 C28 1.439 1_555 1_555
H23 C29 0.930 1_555 1_555
C30 C29 1.135 1_555 1_555
H24 C30 0.929 1_555 1_555
C31 C30 1.489 1_555 1_555
H25 C31 0.930 1_555 1_555
C32 C27 1.260 1_555 1_555
H26 C32 0.930 1_555 1_555
C33 P1 1.881 1_555 1_555
C34 C33 1.423 1_555 1_555
H27 C34 0.931 1_555 1_555
C35 C34 1.388 1_555 1_555
H28 C35 0.930 1_555 1_555
C36 C35 1.356 1_555 1_555
H29 C36 0.931 1_555 1_555
C37 C36 1.422 1_555 1_555
H30 C37 0.929 1_555 1_555
C38 C33 1.358 1_555 1_555
H31 C38 0.930 1_555 1_555
C2 C7 1.415 1_555 1_555
C5 C6 1.466 1_555 1_555
C12 C13 1.286 1_555 1_555
C18 C19 1.358 1_555 1_555
C21 C26 1.580 1_555 1_555
C24 C25 1.396 1_555 1_555
C31 C32 1.532 1_555 1_555
C37 C38 1.388 1_555 1_555
#END

data_CSD_CIF_MEBFOO
_audit_creation_date 2000-10-09
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD MEBFOO
_chemical_formula_sum 'C24.5 H26 B1 Cl1 N6 Pt1'
_chemical_formula_moiety
;
C24 H25 B1 N6 Pt1,0.5(C1 H2 Cl2)
;
_journal_coden_Cambridge 155
_journal_volume 287
_journal_year 1999
_journal_page_first 27
_journal_name_full 'Inorg.Chim.Acta '
loop_
_publ_author_name
"A.J.Canty"
"A.Dedieu"
"Hong Jin"
"A.Milet"
"B.W.Skelton"
"S.Trofimenko"
"A.H.White"
_chemical_name_systematic
;
(Hydrogen tris(indazolyl)borate)-trimethyl-platinum(iv) dichloromethane 
solvate
;
_cell_volume   2644.444
_exptl_crystal_colour 'white'
_exptl_crystal_density_diffrn 1.622
_exptl_crystal_preparation 'dichloromethane/diethyl ether'
_diffrn_ambient_temperature ?
_diffrn_special_details
;
The study was carried out at room temperature,in the range 283-303K

;
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.04
_refine_ls_wR_factor_gt 0.04
_symmetry_cell_setting triclinic
_symmetry_space_group_name_H-M 'P -1'
_symmetry_Int_Tables_number 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,-z
_cell_length_a 14.908(4)
_cell_length_b 14.697(8)
_cell_length_c 12.261(8)
_cell_angle_alpha 87.90(5)
_cell_angle_beta 87.48(4)
_cell_angle_gamma 80.32(3)
_cell_formula_units_Z 4
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
B 0.83
Cl 0.74
N 0.68
Pt 1.50
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Pt1 Pt 0.20932(1) 0.05691(1) 0.30167(2)
C1 C 0.0804(4) 0.0370(5) 0.2721(6)
C2 C 0.2488(4) -0.0819(4) 0.3001(6)
C3 C 0.2348(4) 0.0616(5) 0.1339(5)
B1 B 0.2649(4) 0.1959(4) 0.4706(6)
N1 N 0.3499(3) 0.1436(3) 0.4099(4)
N2 N 0.3433(3) 0.0796(3) 0.3370(4)
C4 C 0.4262(4) 0.0421(4) 0.3003(6)
C5 C 0.5868(4) 0.0715(6) 0.3467(8)
C6 C 0.6258(4) 0.1251(7) 0.416(1)
C7 C 0.5750(4) 0.1871(6) 0.4861(8)
C8 C 0.4814(4) 0.1985(5) 0.4900(7)
C9 C 0.4413(3) 0.1476(4) 0.4240(6)
C10 C 0.4923(4) 0.0827(5) 0.3514(6)
N3 N 0.1999(3) 0.2489(3) 0.3891(4)
N4 N 0.1686(3) 0.2045(3) 0.3059(4)
C11 C 0.1117(4) 0.2634(4) 0.2492(5)
C12 C 0.0509(4) 0.4375(4) 0.2702(7)
C13 C 0.0567(5) 0.5086(5) 0.3383(7)
C14 C 0.1123(4) 0.4955(4) 0.4264(7)
C15 C 0.1656(4) 0.4109(4) 0.4502(6)
C16 C 0.1584(3) 0.3382(4) 0.3833(5)
C17 C 0.1019(3) 0.3512(4) 0.2941(5)
N5 N 0.2171(3) 0.1226(3) 0.5331(4)
N6 N 0.1847(3) 0.0558(3) 0.4783(4)
C18 C 0.1516(3) 0.0002(4) 0.5482(5)
C19 C 0.1405(4) -0.0063(5) 0.7578(6)
C20 C 0.1636(4) 0.0419(5) 0.8467(6)
C21 C 0.2055(4) 0.1183(5) 0.8319(6)
C22 C 0.2258(4) 0.1515(5) 0.7295(5)
C23 C 0.2036(3) 0.1065(4) 0.6404(5)
C24 C 0.1602(3) 0.0281(4) 0.6532(5)
Pt2 Pt 0.12320(1) 0.71148(2) 1.04486(2)
C25 C -0.0057(4) 0.6641(5) 1.0468(5)
C26 C 0.1383(5) 0.6904(6) 0.8791(6)
C27 C 0.0562(4) 0.8428(5) 1.0131(7)
B2 B 0.2771(4) 0.6535(5) 1.2164(6)
N7 N 0.3086(3) 0.7215(3) 1.1325(4)
N8 N 0.2516(3) 0.7568(4) 1.0493(4)
C28 C 0.2933(4) 0.8155(5) 0.9875(6)
C29 C 0.4462(5) 0.8718(5) 1.0006(7)
C30 C 0.5212(5) 0.8611(6) 1.0648(8)
C31 C 0.5259(5) 0.8036(6) 1.1535(8)
C32 C 0.4607(4) 0.7483(5) 1.1888(7)
C33 C 0.3846(3) 0.7610(4) 1.1209(5)
C34 C 0.3779(4) 0.8205(4) 1.0297(6)
N9 N 0.1887(3) 0.6989(3) 1.2758(4)
N10 N 0.1127(3) 0.7299(3) 1.2181(4)
C35 C 0.0457(3) 0.7652(4) 1.2860(5)
C36 C 0.0370(4) 0.7811(5) 1.4974(6)
C37 C 0.0899(4) 0.7605(5) 1.5840(6)
C38 C 0.1813(4) 0.7193(5) 1.5722(5)
C39 C 0.2210(3) 0.6942(4) 1.4742(5)
C40 C 0.1672(3) 0.7140(4) 1.3835(5)
C41 C 0.0770(3) 0.7577(4) 1.3928(5)
N11 N 0.2592(3) 0.5673(3) 1.1598(4)
N12 N 0.1962(3) 0.5749(4) 1.0813(5)
C42 C 0.1938(5) 0.4934(5) 1.0423(6)
C43 C 0.2878(6) 0.3306(5) 1.0911(8)
C44 C 0.3501(6) 0.2891(5) 1.1565(9)
C45 C 0.3903(5) 0.3394(5) 1.2290(8)
C46 C 0.3647(4) 0.4335(5) 1.2390(7)
C47 C 0.2968(4) 0.4757(4) 1.1697(6)
C48 C 0.2580(5) 0.4261(5) 1.0968(7)
Cl1 Cl 0.4550(9) 0.545(1) -0.032(1)
Cl2 Cl 0.386(1) 0.595(1) -0.204(2)
C49 C 0.411(2) 0.512(1) -0.127(2)
Cl3 Cl 0.268(1) 0.425(1) -0.250(1)
Cl4 Cl 0.394(1) 0.474(1) -0.368(1)
C50 C 0.357(2) 0.467(2) -0.252(2)
H1 H 0.08310 -0.02410 0.24670
H2 H 0.04490 0.04320 0.34050
H3 H 0.05210 0.08140 0.21980
H4 H 0.30880 -0.09920 0.27290
H5 H 0.24280 -0.10820 0.37350
H6 H 0.21120 -0.10970 0.25820
H7 H 0.19280 0.11110 0.10090
H8 H 0.22950 0.00540 0.10140
H9 H 0.29950 0.07550 0.11750
H10 H 0.28180 0.23500 0.51880
H11 H 0.43970 -0.00530 0.24600
H12 H 0.62400 0.02460 0.30220
H13 H 0.69130 0.12040 0.40850
H14 H 0.60530 0.22320 0.53530
H15 H 0.44520 0.24380 0.54120
H16 H 0.08120 0.24840 0.18550
H17 H 0.00970 0.44820 0.20910
H18 H 0.02130 0.56930 0.32290
H19 H 0.11640 0.54780 0.47180
H20 H 0.20460 0.40320 0.51420
H21 H 0.12260 -0.05180 0.52890
H22 H 0.11200 -0.06100 0.76990
H23 H 0.15030 0.01880 0.91940
H24 H 0.22060 0.15000 0.89610
H25 H 0.25510 0.20830 0.72020
H26 H -0.04240 0.69460 0.98880
H27 H -0.03810 0.67590 1.11440
H28 H 0.00000 0.61570 1.03660
H29 H 0.13540 0.74870 0.83720
H30 H 0.09220 0.65960 0.85150
H31 H 0.19700 0.65360 0.85810
H32 H 0.07590 0.86490 0.94100
H33 H 0.07170 0.88620 1.06530
H34 H -0.01670 0.85310 1.01350
H35 H 0.32300 0.63600 1.26470
H36 H 0.26810 0.84850 0.92330
H37 H 0.44420 0.91230 0.93530
H38 H 0.56910 0.89510 1.04580
H39 H 0.58220 0.79390 1.19940
H40 H 0.46580 0.70760 1.25040
H41 H -0.01440 0.79410 1.26420
H42 H -0.02710 0.81040 1.50570
H43 H 0.06400 0.77660 1.65630
H44 H 0.21610 0.70730 1.63850
H45 H 0.28490 0.66330 1.46620
H46 H 0.15270 0.48050 0.98460
H47 H 0.25760 0.29340 1.03990
H48 H 0.37100 0.22260 1.15500
H49 H 0.43790 0.30650 1.27750
H50 H 0.39470 0.46920 1.29160
H51 H 0.47340 0.44380 -0.14710
H52 H 0.37440 0.45460 -0.09690
H53 H 0.34620 0.49810 -0.19950
H54 H 0.38810 0.39420 -0.21230
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Pt1 C1 2.042 1_555 1_555
C1 H1 0.955 1_555 1_555
C2 Pt1 2.027 1_555 1_555
C3 Pt1 2.076 1_555 1_555
B1 N1 1.543 1_555 1_555
N1 N2 1.339 1_555 1_555
N2 Pt1 2.145 1_555 1_555
C4 N2 1.332 1_555 1_555
C5 C6 1.388 1_555 1_555
C6 C7 1.382 1_555 1_555
C7 C8 1.376 1_555 1_555
C8 C9 1.345 1_555 1_555
C9 N1 1.392 1_555 1_555
C10 C4 1.414 1_555 1_555
N3 B1 1.523 1_555 1_555
N4 Pt1 2.154 1_555 1_555
C11 N4 1.309 1_555 1_555
C12 C13 1.377 1_555 1_555
C13 C14 1.379 1_555 1_555
C14 C15 1.387 1_555 1_555
C15 C16 1.392 1_555 1_555
C16 N3 1.354 1_555 1_555
C17 C11 1.404 1_555 1_555
N5 B1 1.551 1_555 1_555
N6 Pt1 2.181 1_555 1_555
C18 N6 1.301 1_555 1_555
C19 C20 1.407 1_555 1_555
C20 C21 1.377 1_555 1_555
C21 C22 1.370 1_555 1_555
C22 C23 1.378 1_555 1_555
C23 N5 1.341 1_555 1_555
C24 C18 1.383 1_555 1_555
Pt2 C25 2.150 1_555 1_555
C25 H26 0.967 1_555 1_555
C26 Pt2 2.064 1_555 1_555
C27 Pt2 2.051 1_555 1_555
B2 N7 1.522 1_555 1_555
N7 N8 1.386 1_555 1_555
N8 Pt2 2.133 1_555 1_555
C28 N8 1.340 1_555 1_555
C29 C30 1.380 1_555 1_555
C30 C31 1.350 1_555 1_555
C31 C32 1.413 1_555 1_555
C32 C33 1.420 1_555 1_555
C33 N7 1.357 1_555 1_555
C34 C28 1.398 1_555 1_555
N9 B2 1.539 1_555 1_555
N10 Pt2 2.147 1_555 1_555
C35 N10 1.321 1_555 1_555
C36 C37 1.346 1_555 1_555
C37 C38 1.399 1_555 1_555
C38 C39 1.352 1_555 1_555
C39 C40 1.393 1_555 1_555
C40 N9 1.362 1_555 1_555
C41 C35 1.404 1_555 1_555
N11 B2 1.534 1_555 1_555
N12 Pt2 2.158 1_555 1_555
C42 N12 1.312 1_555 1_555
C43 C44 1.310 1_555 1_555
C44 C45 1.393 1_555 1_555
C45 C46 1.380 1_555 1_555
C46 C47 1.399 1_555 1_555
C47 N11 1.372 1_555 1_555
C48 C42 1.425 1_555 1_555
Cl1 C49 1.496 1_555 1_555
Cl2 C49 1.520 1_555 1_555
C49 H51 1.271 1_555 1_555
Cl3 C50 1.554 1_555 1_555
Cl4 C50 1.509 1_555 1_555
C50 H53 0.798 1_555 1_555
H2 C1 0.971 1_555 1_555
H3 C1 0.957 1_555 1_555
H4 C2 0.938 1_555 1_555
H5 C2 0.973 1_555 1_555
H6 C2 0.929 1_555 1_555
H7 C3 0.966 1_555 1_555
H8 C3 0.947 1_555 1_555
H9 C3 1.029 1_555 1_555
H10 B1 0.911 1_555 1_555
H11 C4 0.972 1_555 1_555
H12 C5 0.976 1_555 1_555
H13 C6 0.968 1_555 1_555
H14 C7 0.989 1_555 1_555
H15 C8 1.004 1_555 1_555
H16 C11 0.971 1_555 1_555
H17 C12 0.981 1_555 1_555
H18 C13 0.974 1_555 1_555
H19 C14 0.977 1_555 1_555
H20 C15 0.989 1_555 1_555
H21 C18 0.980 1_555 1_555
H22 C19 0.974 1_555 1_555
H23 C20 0.966 1_555 1_555
H24 C21 0.982 1_555 1_555
H25 C22 1.006 1_555 1_555
H27 C25 0.947 1_555 1_555
H28 C25 0.717 1_555 1_555
H29 C26 0.978 1_555 1_555
H30 C26 0.963 1_555 1_555
H31 C26 0.978 1_555 1_555
H32 C27 0.981 1_555 1_555
H33 C27 0.981 1_555 1_555
H34 C27 1.072 1_555 1_555
H35 B2 0.922 1_555 1_555
H36 C28 0.966 1_555 1_555
H37 C29 0.978 1_555 1_555
H38 C30 0.954 1_555 1_555
H39 C31 1.018 1_555 1_555
H40 C32 0.944 1_555 1_555
H41 C35 0.969 1_555 1_555
H42 C36 0.982 1_555 1_555
H43 C37 0.972 1_555 1_555
H44 C38 0.978 1_555 1_555
H45 C39 0.986 1_555 1_555
H46 C42 0.999 1_555 1_555
H47 C43 1.014 1_555 1_555
H48 C44 0.975 1_555 1_555
H49 C45 0.996 1_555 1_555
H50 C46 1.010 1_555 1_555
H52 C49 1.122 1_555 1_555
H54 C50 1.188 1_555 1_555
C5 C10 1.390 1_555 1_555
C9 C10 1.428 1_555 1_555
N3 N4 1.370 1_555 1_555
C12 C17 1.393 1_555 1_555
C16 C17 1.398 1_555 1_555
N5 N6 1.373 1_555 1_555
C19 C24 1.399 1_555 1_555
C23 C24 1.414 1_555 1_555
C29 C34 1.392 1_555 1_555
C33 C34 1.391 1_555 1_555
N9 N10 1.366 1_555 1_555
C36 C41 1.419 1_555 1_555
C40 C41 1.391 1_555 1_555
N11 N12 1.363 1_555 1_555
C43 C48 1.403 1_555 1_555
C47 C48 1.378 1_555 1_555
#END

data_CSD_CIF_MEBVIZ
_audit_creation_date 2006-06-13
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD MEBVIZ
_database_code_depnum_ccdc_archive 'CCDC 284231'
_chemical_formula_sum 'C49.5 H51 Br3 N12 O13.5 Re3'
_chemical_formula_moiety
;
C36 H24 Br3 N12 O9 Re3,4.5(C3 H6 O1)
;
_journal_coden_Cambridge 579
_journal_volume 25
_journal_year 2006
_journal_page_first 743
_journal_name_full 'Organometallics '
loop_
_publ_author_name
"D.L.Reger"
"R.P.Watson"
"M.D.Smith"
"P.J.Pellechia"
_chemical_name_systematic
;
(μ₃-1,3,5-tris(bis(1-Pyrazolyl)methyl)benzene-N,N',N'',N''',N'''',N''''')-t
ribromo-nonacarbonyl-tri-rhenium(i) acetone solvate
;
_cell_volume   3099.648
_exptl_crystal_colour 'colorless'
_exptl_crystal_density_diffrn 1.959
_exptl_crystal_description 'plate'
_exptl_crystal_preparation 'acetone/diethyl ether'
_diffrn_ambient_temperature 150
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.0389
_refine_ls_wR_factor_gt 0.0389
_symmetry_cell_setting triclinic
_symmetry_space_group_name_H-M 'P -1'
_symmetry_Int_Tables_number 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,-z
_cell_length_a 13.2164(8)
_cell_length_b 14.1142(9)
_cell_length_c 19.1630(12)
_cell_angle_alpha 95.945(1)
_cell_angle_beta 96.205(1)
_cell_angle_gamma 117.646(1)
_cell_formula_units_Z 2
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
Br 1.21
N 0.68
O 0.68
Re 1.35
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Re1 Re 0.74145(2) 0.58739(2) 0.067288(14)
Re2 Re 0.76079(2) 0.13781(2) 0.215209(14)
Re3 Re 0.72963(2) 0.35058(2) 0.528702(13)
Br1 Br 0.91943(7) 0.72699(6) 0.01724(4)
Br2 Br 0.63353(7) -0.06572(6) 0.15188(4)
Br3 Br 0.68612(7) 0.43797(7) 0.64177(4)
C1 C 0.9112(6) 0.5924(5) 0.2236(3)
H1 H 0.98060 0.61220 0.26040
C2 C 0.5530(6) 0.2234(5) 0.1996(3)
H2 H 0.47930 0.22670 0.18780
C3 C 0.6740(5) 0.5107(5) 0.4167(3)
H3 H 0.65240 0.56680 0.40450
C4 C 0.8059(5) 0.5104(5) 0.2513(3)
C5 C 0.7325(6) 0.4072(5) 0.2129(3)
H4 H 0.74400 0.38660 0.16690
C6 C 0.6414(5) 0.3333(5) 0.2421(3)
C7 C 0.6250(5) 0.3640(5) 0.3095(3)
H5 H 0.56340 0.31380 0.32960
C8 C 0.6977(6) 0.4672(5) 0.3472(3)
C9 C 0.7885(5) 0.5408(5) 0.3182(3)
H6 H 0.83840 0.61200 0.34420
C10 C 0.9974(7) 0.4986(6) 0.1548(4)
H7 H 1.05350 0.50390 0.19270
C11 C 0.9717(7) 0.4428(7) 0.0886(4)
H8 H 1.00670 0.40230 0.07030
C12 C 0.8826(7) 0.4563(6) 0.0516(4)
H9 H 0.84630 0.42490 0.00340
C13 C 0.9615(7) 0.7838(6) 0.2677(4)
H10 H 1.01900 0.79860 0.30770
C14 C 0.9179(8) 0.8506(6) 0.2501(4)
H11 H 0.93820 0.92040 0.27520
C15 C 0.8386(7) 0.7959(6) 0.1884(4)
H12 H 0.79610 0.82430 0.16320
C16 C 0.5352(7) 0.1991(6) 0.0667(4)
H13 H 0.47350 0.21510 0.05610
C17 C 0.5920(7) 0.1746(7) 0.0190(4)
H14 H 0.57800 0.16980 -0.03120
C18 C 0.6751(7) 0.1581(7) 0.0590(4)
H15 H 0.72790 0.13920 0.03970
C19 C 0.4352(7) 0.0924(6) 0.2738(4)
H16 H 0.36770 0.10070 0.26660
C20 C 0.4562(8) 0.0328(7) 0.3191(5)
H17 H 0.40720 -0.00850 0.34960
C21 C 0.5644(8) 0.0455(6) 0.3114(4)
H18 H 0.60130 0.01190 0.33630
C22 C 0.4652(6) 0.4138(6) 0.4239(4)
H19 H 0.44180 0.45770 0.39960
C23 C 0.3945(6) 0.3217(7) 0.4466(4)
H20 H 0.31250 0.28880 0.44210
C24 C 0.4674(6) 0.2850(7) 0.4781(4)
H21 H 0.44180 0.22150 0.49910
C25 C 0.8455(6) 0.6770(6) 0.4866(4)
H22 H 0.83220 0.72940 0.46580
C26 C 0.9385(7) 0.6973(6) 0.5359(4)
H23 H 1.00250 0.76620 0.55670
C27 C 0.9205(6) 0.5969(7) 0.5493(4)
H24 H 0.97230 0.58610 0.58180
C28 C 0.6536(7) 0.6600(6) 0.0423(4)
C29 C 0.6754(7) 0.4956(6) -0.0245(4)
C30 C 0.6110(6) 0.4873(5) 0.1036(4)
C31 C 0.8297(7) 0.0938(6) 0.2888(4)
C32 C 0.8816(7) 0.1534(7) 0.1631(4)
C33 C 0.8616(6) 0.2845(6) 0.2614(4)
C34 C 0.8625(6) 0.3570(6) 0.5830(4)
C35 C 0.6386(7) 0.2070(7) 0.5483(4)
C36 C 0.7637(6) 0.2888(6) 0.4479(4)
N1 N 0.8566(5) 0.5199(4) 0.0944(3)
N2 N 0.9296(5) 0.5457(4) 0.1582(3)
N3 N 0.8282(5) 0.6978(4) 0.1682(3)
N4 N 0.9078(5) 0.6928(4) 0.2179(3)
N5 N 0.6701(5) 0.1724(5) 0.1282(3)
N6 N 0.5822(5) 0.1964(4) 0.1317(3)
N7 N 0.6113(5) 0.1106(5) 0.2645(3)
N8 N 0.5278(5) 0.1375(4) 0.2411(3)
N9 N 0.5775(5) 0.3514(5) 0.4744(3)
N10 N 0.5754(5) 0.4319(5) 0.4421(3)
N11 N 0.8217(5) 0.5172(5) 0.5111(3)
N12 N 0.7755(5) 0.5683(5) 0.4730(3)
O1 O 0.6025(6) 0.7032(5) 0.0274(3)
O2 O 0.6375(6) 0.4416(5) -0.0795(3)
O3 O 0.5311(5) 0.4284(4) 0.1230(3)
O4 O 0.8737(5) 0.0687(5) 0.3331(3)
O5 O 0.9551(5) 0.1654(6) 0.1317(3)
O6 O 0.9272(5) 0.3690(4) 0.2902(3)
O7 O 0.9432(5) 0.3595(5) 0.6151(3)
O8 O 0.5813(6) 0.1211(5) 0.5586(4)
O9 O 0.7895(5) 0.2483(5) 0.4026(3)
O10 O 0.3430(7) 0.2655(7) 0.2548(4)
C37 C 0.2663(7) 0.2879(7) 0.2427(4)
C38 C 0.1709(8) 0.2529(8) 0.2840(5)
H25 H 0.17550 0.20210 0.31370
H26 H 0.09630 0.21700 0.25120
H27 H 0.17760 0.31650 0.31450
C39 C 0.2622(8) 0.3510(9) 0.1861(5)
H28 H 0.33300 0.37490 0.16540
H29 H 0.25670 0.41460 0.20680
H30 H 0.19440 0.30520 0.14880
O11 O 0.3007(6) 0.0816(7) 0.1200(4)
C40 C 0.2027(7) 0.0511(7) 0.0902(5)
C41 C 0.1049(8) 0.0218(9) 0.1306(6)
H31 H 0.13350 0.02820 0.18120
H32 H 0.04450 -0.05320 0.11180
H33 H 0.07230 0.07100 0.12540
C42 C 0.1742(10) 0.0416(8) 0.0114(5)
H34 H 0.24490 0.06280 -0.00900
H35 H 0.14170 0.08960 0.00110
H36 H 0.11730 -0.03360 -0.00950
O12 O 0.1858(7) -0.2446(7) 0.2596(5)
C43 C 0.2339(8) -0.2332(8) 0.2089(6)
C44 C 0.2128(14) -0.1792(14) 0.1525(10)
H37 H 0.16120 -0.23380 0.11100
H38 H 0.28660 -0.13070 0.13890
H39 H 0.17640 -0.13670 0.16980
C45 C 0.3186(11) -0.2738(13) 0.2019(9)
H40 H 0.33850 -0.29280 0.24730
H41 H 0.38900 -0.21710 0.18940
H42 H 0.28420 -0.33840 0.16450
O13 O 0.6861(6) -0.2866(6) 0.3673(4)
C46 C 0.6287(7) -0.2710(6) 0.3189(4)
C47 C 0.5669(8) -0.3594(7) 0.2554(4)
H43 H 0.58930 -0.41610 0.25940
H44 H 0.58790 -0.32960 0.21200
H45 H 0.48290 -0.39070 0.25320
C48 C 0.607(1) -0.1802(7) 0.3272(6)
H46 H 0.53080 -0.20310 0.34090
H47 H 0.60830 -0.15310 0.28210
H48 H 0.66720 -0.12230 0.36440
O14 O 0.1820(12) -0.0553(11) 0.4648(7)
C49 C 0.1676(18) 0.0035(15) 0.4339(9)
C50 C 0.1201(18) 0.0706(16) 0.4624(10)
H49 H 0.05460 0.02710 0.48510
H50 H 0.09350 0.09830 0.42360
H51 H 0.18020 0.13180 0.49770
C51 C 0.2119(18) 0.0257(17) 0.3688(9)
H52 H 0.29360 0.08180 0.38000
H53 H 0.16700 0.05130 0.33980
H54 H 0.20520 -0.04080 0.34240
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Re1 Br1 2.629 1_555 1_555
Re2 Br2 2.628 1_555 1_555
Re3 Br3 2.631 1_555 1_555
C1 H1 0.999 1_555 1_555
C2 H2 0.999 1_555 1_555
C3 H3 0.998 1_555 1_555
C4 C1 1.533 1_555 1_555
C5 C4 1.384 1_555 1_555
H4 C5 0.950 1_555 1_555
C6 C2 1.512 1_555 1_555
C7 C6 1.391 1_555 1_555
H5 C7 0.950 1_555 1_555
C8 C3 1.532 1_555 1_555
C9 C4 1.386 1_555 1_555
H6 C9 0.950 1_555 1_555
C10 H7 0.951 1_555 1_555
C11 C10 1.340 1_555 1_555
H8 C11 0.950 1_555 1_555
C12 C11 1.408 1_555 1_555
H9 C12 0.950 1_555 1_555
C13 H10 0.950 1_555 1_555
C14 C13 1.365 1_555 1_555
H11 C14 0.950 1_555 1_555
C15 C14 1.373 1_555 1_555
H12 C15 0.949 1_555 1_555
C16 H13 0.950 1_555 1_555
C17 C16 1.357 1_555 1_555
H14 C17 0.949 1_555 1_555
C18 C17 1.393 1_555 1_555
H15 C18 0.950 1_555 1_555
C19 H16 0.950 1_555 1_555
C20 C19 1.362 1_555 1_555
H17 C20 0.950 1_555 1_555
C21 C20 1.383 1_555 1_555
H18 C21 0.950 1_555 1_555
C22 H19 0.950 1_555 1_555
C23 C22 1.353 1_555 1_555
H20 C23 0.950 1_555 1_555
C24 C23 1.401 1_555 1_555
H21 C24 0.950 1_555 1_555
C25 H22 0.950 1_555 1_555
C26 C25 1.361 1_555 1_555
H23 C26 0.951 1_555 1_555
C27 C26 1.381 1_555 1_555
H24 C27 0.951 1_555 1_555
C28 Re1 1.927 1_555 1_555
C29 Re1 1.919 1_555 1_555
C30 Re1 1.912 1_555 1_555
C31 Re2 1.906 1_555 1_555
C32 Re2 1.913 1_555 1_555
C33 Re2 1.911 1_555 1_555
C34 Re3 1.901 1_555 1_555
C35 Re3 1.920 1_555 1_555
C36 Re3 1.896 1_555 1_555
N1 Re1 2.184 1_555 1_555
N2 C1 1.452 1_555 1_555
N3 Re1 2.173 1_555 1_555
N4 C1 1.453 1_555 1_555
N5 Re2 2.176 1_555 1_555
N6 C2 1.459 1_555 1_555
N7 Re2 2.172 1_555 1_555
N8 C2 1.448 1_555 1_555
N9 Re3 2.167 1_555 1_555
N10 C3 1.441 1_555 1_555
N11 Re3 2.173 1_555 1_555
N12 C3 1.455 1_555 1_555
O1 C28 1.134 1_555 1_555
O2 C29 1.144 1_555 1_555
O3 C30 1.131 1_555 1_555
O4 C31 1.154 1_555 1_555
O5 C32 1.153 1_555 1_555
O6 C33 1.131 1_555 1_555
O7 C34 1.156 1_555 1_555
O8 C35 1.146 1_555 1_555
O9 C36 1.157 1_555 1_555
O10 C37 1.201 1_555 1_555
C37 C38 1.476 1_555 1_555
C38 H25 0.979 1_555 1_555
H26 C38 0.980 1_555 1_555
H27 C38 0.981 1_555 1_555
C39 C37 1.485 1_555 1_555
H28 C39 0.981 1_555 1_555
H29 C39 0.981 1_555 1_555
H30 C39 0.980 1_555 1_555
O11 C40 1.209 1_555 1_555
C40 C41 1.493 1_555 1_555
C41 H31 0.981 1_555 1_555
H32 C41 0.981 1_555 1_555
H33 C41 0.980 1_555 1_555
C42 C40 1.493 1_555 1_555
H34 C42 0.979 1_555 1_555
H35 C42 0.981 1_555 1_555
H36 C42 0.979 1_555 1_555
O12 C43 1.202 1_555 1_555
C43 C44 1.459 1_555 1_555
C44 H37 0.980 1_555 1_555
H38 C44 0.980 1_555 1_555
H39 C44 0.981 1_555 1_555
C45 C43 1.487 1_555 1_555
H40 C45 0.981 1_555 1_555
H41 C45 0.980 1_555 1_555
H42 C45 0.980 1_555 1_555
O13 C46 1.237 1_555 1_555
C46 C47 1.493 1_555 1_555
C47 H43 0.981 1_555 1_555
H44 C47 0.980 1_555 1_555
H45 C47 0.980 1_555 1_555
C48 C46 1.435 1_555 1_555
H46 C48 0.980 1_555 1_555
H47 C48 0.979 1_555 1_555
H48 C48 0.981 1_555 1_555
O14 C49 1.140 1_555 1_555
C49 C50 1.452 1_555 1_555
C50 H49 0.979 1_555 1_555
H50 C50 0.980 1_555 1_555
H51 C50 0.980 1_555 1_555
C51 C49 1.437 1_555 1_555
H52 C51 0.980 1_555 1_555
H53 C51 0.980 1_555 1_555
H54 C51 0.980 1_555 1_555
C5 C6 1.397 1_555 1_555
C7 C8 1.378 1_555 1_555
C8 C9 1.391 1_555 1_555
C10 N2 1.344 1_555 1_555
C12 N1 1.338 1_555 1_555
C13 N4 1.348 1_555 1_555
C15 N3 1.337 1_555 1_555
C16 N6 1.343 1_555 1_555
C18 N5 1.334 1_555 1_555
C19 N8 1.349 1_555 1_555
C21 N7 1.341 1_555 1_555
C22 N10 1.354 1_555 1_555
C24 N9 1.331 1_555 1_555
C25 N12 1.351 1_555 1_555
C27 N11 1.329 1_555 1_555
N1 N2 1.373 1_555 1_555
N3 N4 1.373 1_555 1_555
N5 N6 1.359 1_555 1_555
N7 N8 1.371 1_555 1_555
N9 N10 1.359 1_555 1_555
N11 N12 1.359 1_555 1_555
#END

data_CSD_CIF_MEGSAU
_audit_creation_date 2012-12-11
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD MEGSAU
_database_code_depnum_ccdc_archive 'CCDC 740890'
_chemical_formula_sum 'C29 H37 N3 O16 Tb1'
_chemical_formula_moiety
;
C21 H13 N3 O12 Tb1,4(C2 H6 O1)
;
_journal_coden_Cambridge 222
_journal_volume 41
_journal_year 2012
_journal_page_first 10619
_journal_name_full 'Dalton Trans. '
loop_
_publ_author_name
"Xin Wang"
"Yulin Yang"
"Ping Wang"
"Liang Li"
"Ruiqing Fan"
"Wenwu Cao"
"Bing Yang"
"Hui Wang"
"Jingyao Liu"
_chemical_name_systematic
;
tris(6-carboxypyridine-2-carboxylate)-terbium(iii) ethanol solvate
;
_cell_volume   3376.684
_exptl_crystal_colour 'colorless'
_exptl_crystal_density_diffrn 1.655
_exptl_crystal_description 'block'
_diffrn_ambient_temperature 293
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.0482
_refine_ls_wR_factor_gt 0.0482
_symmetry_cell_setting orthorhombic
_symmetry_space_group_name_H-M 'P b c n'
_symmetry_Int_Tables_number 60
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2-x,1/2-y,1/2+z
3 -x,y,1/2-z
4 1/2+x,1/2-y,-z
5 -x,-y,-z
6 -1/2+x,-1/2+y,-1/2-z
7 x,-y,-1/2+z
8 -1/2-x,-1/2+y,z
_cell_length_a 16.9674(11)
_cell_length_b 10.6721(7)
_cell_length_c 18.6477(12)
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
N 0.68
O 0.68
Tb 1.94
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Tb1 Tb 0.00000 -0.13046(4) -0.25000
O1 O -0.0922(3) -0.0661(4) -0.3439(3)
O2 O -0.2051(3) -0.0859(6) -0.4034(3)
H1 H -0.24460 -0.13000 -0.40100
O3 O -0.0172(3) -0.2951(5) -0.1618(3)
O4 O -0.0910(3) -0.4379(5) -0.1059(3)
O5 O -0.0852(3) -0.0304(4) -0.1629(2)
O6 O -0.1167(3) 0.1359(5) -0.0963(3)
H2 H -0.13900 0.08240 -0.07220
N1 N -0.1284(3) -0.2480(5) -0.2555(3)
N2 N 0.00000 0.1050(7) -0.25000
C1 C -0.1581(4) -0.1165(7) -0.3553(4)
C2 C -0.1814(4) -0.2213(7) -0.3060(4)
C3 C -0.2519(5) -0.2854(8) -0.3111(4)
H3 H -0.28800 -0.26510 -0.34680
C4 C -0.2679(5) -0.3779(8) -0.2637(3)
H4 H -0.31520 -0.42150 -0.26670
C5 C -0.2129(5) -0.4080(8) -0.2100(4)
H5 H -0.22280 -0.47080 -0.17660
C6 C -0.1427(4) -0.3394(6) -0.2089(4)
C7 C -0.0792(4) -0.3606(6) -0.1538(4)
C8 C -0.0843(4) 0.0857(6) -0.1482(3)
C9 C -0.0401(4) 0.1675(6) -0.1996(3)
C10 C -0.0415(5) 0.2968(7) -0.1984(4)
H6 H -0.07000 0.33890 -0.16330
C11 C 0.00000 0.3636(10) -0.25000
H7 H 0.00000 0.45070 -0.25000
O7 O 0.0672(5) -0.3298(8) -0.0175(5)
H8 H 0.03480 -0.29720 0.00930
C12 C 0.0412(7) -0.4667(13) -0.0349(7)
H9 H -0.00860 -0.46490 -0.06040
H10 H 0.03330 -0.51230 0.00950
C13 C 0.1092(8) -0.5417(13) -0.0854(7)
H11 H 0.09150 -0.62540 -0.09520
H12 H 0.15830 -0.54470 -0.05990
H13 H 0.11640 -0.49740 -0.12970
O8 O -0.0956(9) 0.1365(11) -0.4929(6)
H14 H -0.06170 0.08900 -0.47740
C14 C -0.1651(5) 0.0650(7) -0.5123(4)
H15 H -0.15070 0.00270 -0.54790
H16 H -0.18450 0.02130 -0.47030
C15 C -0.2272(7) 0.1436(11) -0.5410(6)
H17 H -0.27180 0.09250 -0.55340
H18 H -0.20850 0.18630 -0.58290
H19 H -0.24270 0.20400 -0.50550
O1B O 0.0922(3) -0.0661(4) -0.1561(3)
O2B O 0.2051(3) -0.0859(6) -0.0966(3)
H1B H 0.24460 -0.13000 -0.09900
O3B O 0.0172(3) -0.2951(5) -0.3382(3)
O4B O 0.0910(3) -0.4379(5) -0.3941(3)
O5B O 0.0852(3) -0.0304(4) -0.3371(2)
O6B O 0.1167(3) 0.1359(5) -0.4037(3)
H2B H 0.13900 0.08240 -0.42780
N1B N 0.1284(3) -0.2480(5) -0.2445(3)
C1B C 0.1581(4) -0.1165(7) -0.1447(4)
C2B C 0.1814(4) -0.2213(7) -0.1940(4)
C3B C 0.2519(5) -0.2854(8) -0.1889(4)
H3B H 0.28800 -0.26510 -0.15320
C4B C 0.2679(5) -0.3779(8) -0.2363(3)
H4B H 0.31520 -0.42150 -0.23330
C5B C 0.2129(5) -0.4080(8) -0.2900(4)
H5B H 0.22280 -0.47080 -0.32340
C6B C 0.1427(4) -0.3394(6) -0.2911(4)
C7B C 0.0792(4) -0.3606(6) -0.3462(4)
C8B C 0.0843(4) 0.0857(6) -0.3518(3)
C9B C 0.0401(4) 0.1675(6) -0.3004(3)
C10B C 0.0415(5) 0.2968(7) -0.3016(4)
H6B H 0.07000 0.33890 -0.33670
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Tb1 O1 2.446 1_555 1_555
O1 C1 1.259 1_555 1_555
O2 H1 0.820 1_555 1_555
O3 Tb1 2.424 1_555 1_555
O4 C7 1.232 1_555 1_555
O5 Tb1 2.422 1_555 1_555
O6 H2 0.819 1_555 1_555
N1 Tb1 2.516 1_555 1_555
N2 Tb1 2.513 1_555 1_555
C1 O2 1.244 1_555 1_555
C2 N1 1.333 1_555 1_555
C3 C2 1.381 1_555 1_555
H3 C3 0.930 1_555 1_555
C4 C3 1.353 1_555 1_555
H4 C4 0.929 1_555 1_555
C5 C4 1.406 1_555 1_555
H5 C5 0.930 1_555 1_555
C6 N1 1.329 1_555 1_555
C7 O3 1.272 1_555 1_555
C8 O5 1.269 1_555 1_555
C9 N2 1.338 1_555 1_555
C10 C9 1.380 1_555 1_555
H6 C10 0.930 1_555 1_555
C11 C10 1.389 1_555 1_555
H7 C11 0.930 1_555 1_555
O7 H8 0.820 1_555 1_555
C12 O7 1.560 1_555 1_555
H9 C12 0.970 1_555 1_555
H10 C12 0.970 1_555 1_555
C13 C12 1.691 1_555 1_555
H11 C13 0.960 1_555 1_555
H12 C13 0.960 1_555 1_555
H13 C13 0.960 1_555 1_555
O8 H14 0.819 1_555 1_555
C14 O8 1.450 1_555 1_555
H15 C14 0.971 1_555 1_555
H16 C14 0.969 1_555 1_555
C15 C14 1.449 1_555 1_555
H17 C15 0.961 1_555 1_555
H18 C15 0.959 1_555 1_555
H19 C15 0.961 1_555 1_555
O1B Tb1 2.446 1_555 1_555
O2B H1B 0.820 1_555 1_555
O3B Tb1 2.424 1_555 1_555
O4B C7B 1.232 1_555 1_555
O5B Tb1 2.422 1_555 1_555
O6B H2B 0.819 1_555 1_555
N1B Tb1 2.516 1_555 1_555
C1B O1B 1.259 1_555 1_555
C2B N1B 1.333 1_555 1_555
C3B C2B 1.381 1_555 1_555
H3B C3B 0.930 1_555 1_555
C4B C3B 1.353 1_555 1_555
H4B C4B 0.929 1_555 1_555
C5B C4B 1.406 1_555 1_555
H5B C5B 0.930 1_555 1_555
C6B N1B 1.329 1_555 1_555
C7B O3B 1.272 1_555 1_555
C8B O5B 1.269 1_555 1_555
C9B N2 1.338 1_555 1_555
C10B C11 1.389 1_555 1_555
H6B C10B 0.930 1_555 1_555
O6 C8 1.235 1_555 1_555
C1 C2 1.501 1_555 1_555
C5 C6 1.398 1_555 1_555
C6 C7 1.506 1_555 1_555
C8 C9 1.498 1_555 1_555
O2B C1B 1.244 1_555 1_555
O6B C8B 1.235 1_555 1_555
C1B C2B 1.501 1_555 1_555
C5B C6B 1.398 1_555 1_555
C6B C7B 1.506 1_555 1_555
C8B C9B 1.498 1_555 1_555
C9B C10B 1.380 1_555 1_555
#END

data_CSD_CIF_MEPXEK
_audit_creation_date 2002-03-06
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD MEPXEK
_chemical_formula_sum 'C12 H11 N3 O1'
_chemical_formula_moiety
;
C12 H11 N3 O1
;
_journal_coden_Cambridge 96
_journal_volume 39
_journal_year 1991
_journal_page_first 793
_journal_name_full 'J.Agric.Food Chem. '
loop_
_publ_author_name
"K.Yamaguchi"
"K.Shudo"
_chemical_name_systematic
;
N-(3-pyridyl)-N'-phenylurea
;
_cell_volume   1069.178
_exptl_crystal_density_diffrn 1.324
_exptl_special_details
;
less potent cytokinin activity than 4-pyridyl analogue
Space group given as P21/nb; beta given as 90
;
_diffrn_ambient_temperature ?
_diffrn_special_details
;
The study was carried out at room temperature,in the range 283-303K

;
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.05
_refine_ls_wR_factor_gt 0.05
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 21/n'
_symmetry_Int_Tables_number 14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2-x,1/2+y,1/2-z
3 -x,-y,-z
4 -1/2+x,-1/2-y,-1/2+z
_cell_length_a 10.631(1)
_cell_length_b 19.821(3)
_cell_length_c 5.074(1)
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
N 0.68
O 0.68
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N1 N 0.3754(3) -0.0870(1) 0.2061(5)
C1 C 0.3295(4) -0.0436(2) 0.3804(7)
C2 C 0.2010(3) -0.0292(1) 0.4038(7)
C3 C 0.1221(3) -0.0645(2) 0.2365(7)
C4 C 0.1688(4) -0.1081(2) 0.0558(7)
C5 C 0.2988(4) -0.1188(2) 0.0442(6)
N2 N 0.1522(3) 0.0170(2) 0.5773(6)
C6 C 0.2132(3) 0.0534(2) 0.7664(5)
O1 O 0.3238(2) 0.0448(2) 0.8176(4)
N3 N 0.1396(3) 0.0992(2) 0.8935(6)
C7 C 0.1705(3) 0.1440(2) 1.0917(6)
C8 C 0.0804(4) 0.1903(2) 1.1705(7)
C9 C 0.1003(5) 0.2350(2) 1.3717(7)
C10 C 0.2196(5) 0.2364(2) 1.4968(7)
C11 C 0.3076(5) 0.1910(2) 1.4164(7)
C12 C 0.2875(3) 0.1481(2) 1.2192(7)
H1 H 0.385(4) -0.025(2) 0.466(7)
H2 H 0.039(3) -0.055(2) 0.249(4)
H3 H 0.115(4) -0.132(2) -0.051(6)
H4 H 0.339(4) -0.154(2) -0.071(5)
H5 H 0.094(3) 0.022(2) 0.565(4)
H6 H 0.083(3) 0.100(2) 0.841(6)
H7 H 0.006(3) 0.185(2) 1.082(6)
H8 H 0.032(3) 0.268(2) 1.431(6)
H9 H 0.223(3) 0.268(2) 1.645(4)
H10 H 0.398(4) 0.196(2) 1.515(6)
H11 H 0.344(4) 0.118(3) 1.152(6)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
N1 C1 1.327 1_555 1_555
C1 C2 1.401 1_555 1_555
C2 C3 1.383 1_555 1_555
C3 C4 1.354 1_555 1_555
C4 C5 1.399 1_555 1_555
C5 N1 1.317 1_555 1_555
N2 C2 1.372 1_555 1_555
C6 N2 1.364 1_555 1_555
O1 C6 1.216 1_555 1_555
N3 C6 1.361 1_555 1_555
C7 N3 1.381 1_555 1_555
C8 C7 1.385 1_555 1_555
C9 C8 1.368 1_555 1_555
C10 C9 1.419 1_555 1_555
C11 C10 1.361 1_555 1_555
C12 C7 1.404 1_555 1_555
H1 C1 0.820 1_555 1_555
H2 C3 0.906 1_555 1_555
H3 C4 0.919 1_555 1_555
H4 C5 1.006 1_555 1_555
H5 N2 0.630 1_555 1_555
H6 N3 0.658 1_555 1_555
H7 C8 0.916 1_555 1_555
H8 C9 1.023 1_555 1_555
H9 C10 0.979 1_555 1_555
H10 C11 1.088 1_555 1_555
H11 C12 0.913 1_555 1_555
C11 C12 1.330 1_555 1_555
#END

data_CSD_CIF_MIDDEJ
_audit_creation_date 2007-08-20
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD MIDDEJ
_database_code_depnum_ccdc_archive 'CCDC 262321'
_chemical_formula_sum 'C37 H55 O2 Si2 Yb1'
_chemical_formula_moiety
;
C34 H48 O2 Si2 Yb1,0.5(C6 H14)
;
_journal_coden_Cambridge 1290
_journal_year 2007
_journal_page_first 1770
_journal_name_full 'Eur.J.Inorg.Chem. '
loop_
_publ_author_name
"Lin Cheng"
"Yan Feng"
"Shaowu Wang"
"Wei Luo"
"Wei Yao"
"Zeyan Yu"
"Xiaobing Xi"
"Zixiang Huang"
_chemical_name_systematic
;
(η⁵,η⁵-1,2-bis(3-(Trimethylsilyl)-1-indenyl)ethane)-bis(tetrahydofuran)-
ytterbium(ii) n-hexane solvate
;
_chemical_melting_point 427.15
_cell_volume  17618.243
_exptl_crystal_colour 'red'
_exptl_crystal_density_diffrn 1.146
_exptl_special_details
;
Melting point range 427.15-430.15K

;
_diffrn_ambient_temperature 293
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.0336
_refine_ls_wR_factor_gt 0.0336
_symmetry_cell_setting orthorhombic
_symmetry_space_group_name_H-M 'F d d 2'
_symmetry_Int_Tables_number 43
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,z
3 1/4+x,1/4-y,1/4+z
4 1/4-x,1/4+y,1/4+z
5 x,1/2+y,1/2+z
6 -x,1/2-y,1/2+z
7 1/4+x,3/4-y,3/4+z
8 1/4-x,3/4+y,3/4+z
9 1/2+x,y,1/2+z
10 1/2-x,-y,1/2+z
11 3/4+x,1/4-y,3/4+z
12 3/4-x,1/4+y,3/4+z
13 1/2+x,1/2+y,z
14 1/2-x,1/2-y,z
15 3/4+x,3/4-y,1/4+z
16 3/4-x,3/4+y,1/4+z
_cell_length_a 33.0471(6)
_cell_length_b 35.7088(2)
_cell_length_c 14.9298(3)
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 16
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.21
O 0.68
Si 1.20
Yb 1.94
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Yb1 Yb 0.125849(9) 0.174189(10) 0.62486(6)
Si1 Si 0.13097(8) 0.07372(6) 0.7783(2)
Si2 Si 0.09861(14) 0.24948(9) 0.4159(2)
O1 O 0.13053(18) 0.14028(15) 0.4879(4)
O2 O 0.05946(16) 0.15069(15) 0.6507(4)
C1 C 0.1709(4) 0.0366(3) 0.7904(10)
H1 H 0.18420 0.03300 0.73390
H2 H 0.15850 0.01360 0.80900
H3 H 0.19030 0.04440 0.83440
C2 C 0.0933(3) 0.0551(2) 0.6982(7)
H4 H 0.07170 0.07290 0.69100
H5 H 0.08250 0.03200 0.72060
H6 H 0.10600 0.05080 0.64130
C3 C 0.1059(5) 0.0801(4) 0.8900(9)
H7 H 0.08460 0.09830 0.88470
H8 H 0.12540 0.08870 0.93290
H9 H 0.09470 0.05670 0.90950
C4 C 0.1540(2) 0.11862(18) 0.7428(5)
C5 C 0.1865(2) 0.12271(19) 0.6816(6)
C6 C 0.2041(3) 0.0988(2) 0.6200(8)
H10 H 0.19310 0.07510 0.61090
C7 C 0.2373(4) 0.1095(3) 0.5727(8)
H11 H 0.24930 0.09270 0.53330
C8 C 0.2534(3) 0.1452(4) 0.5826(8)
H12 H 0.27570 0.15210 0.54840
C9 C 0.2372(2) 0.1708(3) 0.6415(7)
H13 H 0.24820 0.19460 0.64750
C10 C 0.2040(2) 0.1600(2) 0.6912(6)
C11 C 0.1813(2) 0.17881(18) 0.7616(5)
C12 C 0.1521(2) 0.1532(2) 0.7911(6)
H14 H 0.13610 0.15660 0.84580
C13 C 0.1886(2) 0.2172(2) 0.7969(6)
H15 H 0.21530 0.21790 0.82360
H16 H 0.16910 0.22220 0.84400
C14 C 0.1856(2) 0.2480(2) 0.7275(6)
H17 H 0.18470 0.27200 0.75800
H18 H 0.20980 0.24760 0.69080
C15 C 0.1496(2) 0.24486(19) 0.6678(6)
C16 C 0.1078(2) 0.2456(2) 0.6916(6)
C17 C 0.0876(3) 0.2482(2) 0.7727(7)
H19 H 0.10240 0.24800 0.82580
C18 C 0.0462(3) 0.2510(3) 0.7760(9)
H20 H 0.03290 0.25310 0.83070
C19 C 0.0238(3) 0.2505(3) 0.6944(10)
H21 H -0.00420 0.25310 0.69650
C20 C 0.0416(3) 0.2464(2) 0.6161(10)
H22 H 0.02590 0.24510 0.56450
C21 C 0.0847(3) 0.24410(19) 0.6091(7)
C22 C 0.1115(3) 0.2417(2) 0.5352(7)
C23 C 0.1511(3) 0.2433(2) 0.5740(6)
H23 H 0.17580 0.24780 0.53930
C24 C 0.1457(6) 0.2534(5) 0.3449(10)
H24 H 0.16250 0.27320 0.36750
H25 H 0.13820 0.25870 0.28410
H26 H 0.16040 0.23020 0.34710
C25 C 0.0701(6) 0.2945(3) 0.4023(11)
H27 H 0.04600 0.29370 0.43830
H28 H 0.06290 0.29770 0.34060
H29 H 0.08680 0.31500 0.42130
C26 C 0.0657(5) 0.2111(3) 0.3698(10)
H30 H 0.04150 0.20920 0.40510
H31 H 0.08010 0.18780 0.37190
H32 H 0.05860 0.21680 0.30890
C27 C 0.1130(4) 0.1055(3) 0.4621(9)
H33 H 0.08380 0.10770 0.46000
H34 H 0.11990 0.08630 0.50540
C28 C 0.1283(5) 0.0953(3) 0.3752(13)
H35 H 0.13400 0.06870 0.37300
H36 H 0.10850 0.10120 0.32930
C29 C 0.1643(5) 0.1164(4) 0.3615(11)
H37 H 0.16560 0.12550 0.30040
H38 H 0.18790 0.10090 0.37270
C30 C 0.1631(3) 0.1484(3) 0.4255(8)
H39 H 0.18870 0.15060 0.45700
H40 H 0.15790 0.17170 0.39400
C31 C 0.0434(3) 0.1504(3) 0.7403(7)
H41 H 0.04810 0.17440 0.76920
H42 H 0.05630 0.13100 0.77560
C32 C -0.0005(4) 0.1432(5) 0.7328(10)
H43 H -0.01950 0.14520 0.77860
C33 C -0.0080(3) 0.1330(5) 0.6458(11)
H44 H -0.03250 0.14490 0.62480
H45 H -0.01160 0.10610 0.64220
C34 C 0.0265(3) 0.1445(4) 0.5896(8)
H46 H 0.03320 0.12500 0.54690
H47 H 0.02010 0.16720 0.55700
C35 C 0.0380(11) 0.1579(13) 0.051(4)
H48 H 0.01720 0.15400 0.09470
H49 H 0.03830 0.13730 0.00960
H50 H 0.03270 0.18070 0.01860
C36 C 0.0776(11) 0.1607(15) 0.096(4)
H51 H 0.06800 0.17210 0.15080
H52 H 0.08030 0.13450 0.11110
C37 C 0.1205(9) 0.1710(13) 0.105(3)
H53 H 0.11760 0.17910 0.16700
H54 H 0.12960 0.14530 0.11110
C38 C 0.1610(11) 0.1860(13) 0.096(4)
H55 H 0.15380 0.20180 0.04560
H56 H 0.17140 0.16350 0.06740
C39 C 0.2011(12) 0.2027(16) 0.106(5)
H57 H 0.21160 0.18200 0.14100
H58 H 0.20940 0.19650 0.04550
C40 C 0.236(2) 0.227(3) 0.123(8)
H59 H 0.23990 0.24290 0.07270
H60 H 0.25940 0.21140 0.13170
H61 H 0.23100 0.24130 0.17570
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Yb1 O1 2.381 1_555 1_555
Si1 C1 1.879 1_555 1_555
Si2 C22 1.852 1_555 1_555
O1 C27 1.424 1_555 1_555
O2 Yb1 2.380 1_555 1_555
C1 H1 0.960 1_555 1_555
H2 C1 0.959 1_555 1_555
H3 C1 0.959 1_555 1_555
C2 Si1 1.850 1_555 1_555
H4 C2 0.962 1_555 1_555
H5 C2 0.959 1_555 1_555
H6 C2 0.960 1_555 1_555
C3 Si1 1.876 1_555 1_555
H7 C3 0.961 1_555 1_555
H8 C3 0.959 1_555 1_555
H9 C3 0.959 1_555 1_555
C4 Yb1 2.811 1_555 1_555
C5 Yb1 2.849 1_555 1_555
C6 C5 1.383 1_555 1_555
H10 C6 0.931 1_555 1_555
C7 C6 1.360 1_555 1_555
H11 C7 0.929 1_555 1_555
C8 C7 1.389 1_555 1_555
H12 C8 0.930 1_555 1_555
C9 C8 1.377 1_555 1_555
H13 C9 0.929 1_555 1_555
C10 Yb1 2.812 1_555 1_555
C11 Yb1 2.748 1_555 1_555
C12 Yb1 2.734 1_555 1_555
H14 C12 0.980 1_555 1_555
C13 C11 1.488 1_555 1_555
H15 C13 0.969 1_555 1_555
H16 C13 0.970 1_555 1_555
C14 C13 1.514 1_555 1_555
H17 C14 0.971 1_555 1_555
H18 C14 0.970 1_555 1_555
C15 Yb1 2.719 1_555 1_555
C16 Yb1 2.802 1_555 1_555
C17 C16 1.386 1_555 1_555
H19 C17 0.932 1_555 1_555
C18 C17 1.373 1_555 1_555
H20 C18 0.930 1_555 1_555
C19 C18 1.426 1_555 1_555
H21 C19 0.930 1_555 1_555
C20 C19 1.317 1_555 1_555
H22 C20 0.930 1_555 1_555
C21 Yb1 2.853 1_555 1_555
C22 Yb1 2.798 1_555 1_555
C23 Yb1 2.714 1_555 1_555
H23 C23 0.980 1_555 1_555
C24 Si2 1.888 1_555 1_555
H24 C24 0.960 1_555 1_555
H25 C24 0.960 1_555 1_555
H26 C24 0.961 1_555 1_555
C25 Si2 1.874 1_555 1_555
H27 C25 0.961 1_555 1_555
H28 C25 0.958 1_555 1_555
H29 C25 0.960 1_555 1_555
C26 Si2 1.880 1_555 1_555
H30 C26 0.960 1_555 1_555
H31 C26 0.959 1_555 1_555
H32 C26 0.961 1_555 1_555
C27 H33 0.969 1_555 1_555
H34 C27 0.970 1_555 1_555
C28 C27 1.439 1_555 1_555
H35 C28 0.969 1_555 1_555
H36 C28 0.971 1_555 1_555
C29 C28 1.423 1_555 1_555
H37 C29 0.969 1_555 1_555
H38 C29 0.971 1_555 1_555
C30 O1 1.453 1_555 1_555
H39 C30 0.971 1_555 1_555
H40 C30 0.971 1_555 1_555
C31 O2 1.439 1_555 1_555
H41 C31 0.972 1_555 1_555
H42 C31 0.969 1_555 1_555
C32 C31 1.478 1_555 1_555
H43 C32 0.931 1_555 1_555
C33 C32 1.372 1_555 1_555
H44 C33 0.967 1_555 1_555
H45 C33 0.969 1_555 1_555
C34 O2 1.438 1_555 1_555
H46 C34 0.970 1_555 1_555
H47 C34 0.969 1_555 1_555
C35 H48 0.958 1_555 1_555
H49 C35 0.961 1_555 1_555
H50 C35 0.963 1_555 1_555
C36 C35 1.474 1_555 1_555
H51 C36 0.967 1_555 1_555
H52 C36 0.966 1_555 1_555
C37 C36 1.471 1_555 1_555
H53 C37 0.975 1_555 1_555
H54 C37 0.970 1_555 1_555
C38 C37 1.448 1_555 1_555
H55 C38 0.970 1_555 1_555
H56 C38 0.973 1_555 1_555
C39 C38 1.461 1_555 1_555
H57 C39 0.969 1_555 1_555
H58 C39 0.970 1_555 1_555
C40 C39 1.465 1_555 1_555
H59 C40 0.950 1_555 1_555
H60 C40 0.962 1_555 1_555
H61 C40 0.952 1_555 1_555
Si1 C4 1.852 1_555 1_555
C4 C5 1.418 1_555 1_555
C4 C12 1.431 1_555 1_555
C5 C10 1.459 1_555 1_555
C9 C10 1.380 1_555 1_555
C10 C11 1.456 1_555 1_555
C11 C12 1.401 1_555 1_555
C14 C15 1.491 1_555 1_555
C15 C16 1.427 1_555 1_555
C15 C23 1.402 1_555 1_555
C16 C21 1.450 1_555 1_555
C20 C21 1.431 1_555 1_555
C21 C22 1.417 1_555 1_555
C22 C23 1.432 1_555 1_555
C29 C30 1.490 1_555 1_555
C33 C34 1.474 1_555 1_555
#END

data_CSD_CIF_MILGUJ
_audit_creation_date 2002-06-11
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD MILGUJ
_database_code_depnum_ccdc_archive 'CCDC 153454'
_chemical_formula_sum 'C24 H31 Cl2 Cu1 N3 O2 Zn1'
_chemical_formula_moiety
;
C24 H31 Cl2 Cu1 N3 O2 Zn1
;
_journal_coden_Cambridge 1115
_journal_volume 23
_journal_year 2000
_journal_page_first 791
_journal_name_full 'Main Group Met.Chem. '
loop_
_publ_author_name
"O.Atakol"
"S.Durmus"
"C.Arici"
"I.Svoboda"
"H.Fuess"
_chemical_name_systematic
;
(μ₂-N,N'-bis(Salicylidenato)-2,2-dimethyl-1,3-propanediamine)-chloro-piperi
dine-copper(ii)-zinc(ii)
;
_cell_volume   2551.655
_exptl_crystal_colour 'light green'
_exptl_crystal_density_diffrn 1.544
_diffrn_ambient_temperature 299
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.0341
_refine_ls_wR_factor_gt 0.0341
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 21/n'
_symmetry_Int_Tables_number 14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2+x,1/2-y,1/2+z
3 -x,-y,-z
4 -1/2-x,-1/2+y,-1/2-z
_cell_length_a 10.578(1)
_cell_length_b 14.361(2)
_cell_length_c 16.999(2)
_cell_angle_alpha 90
_cell_angle_beta 98.84(1)
_cell_angle_gamma 90
_cell_formula_units_Z 4
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
Cl 0.99
Cu 1.52
N 0.68
O 0.68
Zn 1.16
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C 0.4477(3) 0.6246(2) 0.68686(17)
C2 C 0.5790(3) 0.6138(2) 0.7166(2)
H1 H 0.63160 0.66600 0.72330
C3 C 0.6301(3) 0.5278(3) 0.7355(2)
H2 H 0.71690 0.52230 0.75480
C4 C 0.5542(3) 0.4485(2) 0.7264(2)
H3 H 0.58970 0.39020 0.73920
C5 C 0.4263(3) 0.4574(2) 0.69818(19)
H4 H 0.37510 0.40440 0.69270
C6 C 0.3709(3) 0.5446(2) 0.67734(17)
C7 C 0.2366(3) 0.5461(2) 0.64517(18)
C8 C 0.0379(3) 0.5914(2) 0.5785(2)
H5 H 0.01820 0.52890 0.59460
H6 H 0.03720 0.59050 0.52140
C9 C -0.0675(3) 0.6567(2) 0.59650(19)
C10 C -0.0560(3) 0.7496(2) 0.5560(2)
H7 H -0.05390 0.73860 0.50000
H8 H -0.13200 0.78600 0.56000
C11 C 0.0376(3) 0.8928(2) 0.59316(18)
C12 C 0.1286(3) 0.9664(2) 0.61374(17)
C13 C 0.0817(3) 1.0573(2) 0.61276(19)
H9 H -0.00600 1.06720 0.60020
C14 C 0.1613(4) 1.1324(2) 0.6297(2)
H10 H 0.12830 1.19240 0.62930
C15 C 0.2915(4) 1.1171(2) 0.6475(2)
H11 H 0.34660 1.16760 0.65780
C16 C 0.3407(3) 1.0285(2) 0.6502(2)
H12 H 0.42860 1.01980 0.66270
C17 C 0.2609(3) 0.9518(2) 0.63448(18)
C18 C -0.0667(3) 0.6682(3) 0.6849(2)
H13 H -0.07300 0.60820 0.70880
H14 H -0.13800 0.70600 0.69370
H15 H 0.01160 0.69780 0.70830
C19 C -0.1956(3) 0.6137(3) 0.5572(3)
H16 H -0.20690 0.55410 0.58070
H17 H -0.19490 0.60620 0.50120
H18 H -0.26480 0.65410 0.56540
C20 C 0.2565(5) 0.8127(4) 0.4364(3)
H19 H 0.21520 0.86450 0.45900
H20 H 0.20600 0.79660 0.38570
C21 C 0.3905(7) 0.8405(5) 0.4242(4)
H21 H 0.38500 0.89200 0.38690
H22 H 0.43760 0.86180 0.47450
C22 C 0.4551(5) 0.7700(4) 0.3964(3)
H23 H 0.40900 0.74770 0.34620
H24 H 0.53890 0.79120 0.38770
C23 C 0.4669(5) 0.7023(6) 0.4500(4)
H25 H 0.50950 0.72620 0.50050
H26 H 0.51950 0.65310 0.43320
C24 C 0.3354(5) 0.6622(3) 0.4608(3)
H27 H 0.29140 0.63830 0.41060
H28 H 0.34610 0.61170 0.49910
N1 N 0.1681(2) 0.61541(17) 0.61744(14)
N2 N 0.0576(2) 0.80513(18) 0.58876(14)
N3 N 0.2640(3) 0.73551(19) 0.48843(15)
H29 H 0.18570 0.71190 0.46860
O1 O 0.39970(18) 0.70779(14) 0.66874(13)
O2 O 0.31008(19) 0.86585(14) 0.63981(15)
Cl1 Cl 0.64563(9) 0.86645(8) 0.63513(8)
Cl2 Cl 0.50117(11) 0.85939(7) 0.82583(7)
Cu1 Cu 0.22700(3) 0.74553(2) 0.61970(2)
Zn1 Zn 0.48412(3) 0.83124(3) 0.69657(2)
H30 H 0.195(3) 0.488(3) 0.642(2)
H31 H -0.046(4) 0.914(2) 0.583(2)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
C1 C2 1.412 1_555 1_555
C2 H1 0.930 1_555 1_555
C3 C2 1.367 1_555 1_555
H2 C3 0.930 1_555 1_555
C4 C3 1.388 1_555 1_555
H3 C4 0.930 1_555 1_555
C5 C4 1.370 1_555 1_555
H4 C5 0.930 1_555 1_555
C6 C1 1.402 1_555 1_555
C7 C6 1.442 1_555 1_555
C8 H5 0.970 1_555 1_555
H6 C8 0.970 1_555 1_555
C9 C8 1.523 1_555 1_555
C10 C9 1.515 1_555 1_555
H7 C10 0.969 1_555 1_555
H8 C10 0.970 1_555 1_555
C11 C12 1.436 1_555 1_555
C12 C13 1.396 1_555 1_555
C13 H9 0.930 1_555 1_555
C14 C13 1.371 1_555 1_555
H10 C14 0.929 1_555 1_555
C15 C14 1.382 1_555 1_555
H11 C15 0.930 1_555 1_555
C16 C15 1.373 1_555 1_555
H12 C16 0.930 1_555 1_555
C17 C12 1.405 1_555 1_555
C18 C9 1.510 1_555 1_555
H13 C18 0.959 1_555 1_555
H14 C18 0.959 1_555 1_555
H15 C18 0.961 1_555 1_555
C19 C9 1.545 1_555 1_555
H16 C19 0.960 1_555 1_555
H17 C19 0.959 1_555 1_555
H18 C19 0.961 1_555 1_555
C20 H19 0.971 1_555 1_555
H20 C20 0.970 1_555 1_555
C21 C20 1.517 1_555 1_555
H21 C21 0.970 1_555 1_555
H22 C21 0.971 1_555 1_555
C22 C21 1.347 1_555 1_555
H23 C22 0.970 1_555 1_555
H24 C22 0.970 1_555 1_555
C23 C22 1.325 1_555 1_555
H25 C23 0.969 1_555 1_555
H26 C23 0.969 1_555 1_555
C24 C23 1.542 1_555 1_555
H27 C24 0.970 1_555 1_555
H28 C24 0.970 1_555 1_555
N1 C7 1.278 1_555 1_555
N2 C10 1.478 1_555 1_555
N3 C20 1.413 1_555 1_555
H29 N3 0.910 1_555 1_555
O1 C1 1.316 1_555 1_555
O2 C17 1.337 1_555 1_555
Cl1 Zn1 2.194 1_555 1_555
Cl2 Zn1 2.214 1_555 1_555
Cu1 N1 1.968 1_555 1_555
Zn1 O1 2.009 1_555 1_555
H30 C7 0.941 1_555 1_555
H31 C11 0.926 1_555 1_555
C5 C6 1.405 1_555 1_555
C8 N1 1.474 1_555 1_555
C11 N2 1.281 1_555 1_555
C16 C17 1.388 1_555 1_555
C24 N3 1.417 1_555 1_555
N2 Cu1 1.983 1_555 1_555
N3 Cu1 2.328 1_555 1_555
O1 Cu1 1.964 1_555 1_555
O2 Zn1 2.005 1_555 1_555
O2 Cu1 1.945 1_555 1_555
#END

data_CSD_CIF_MILYIP
_audit_creation_date 2002-06-10
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD MILYIP
_database_code_depnum_ccdc_archive 'CCDC 163584'
_chemical_formula_sum 'C6 H6 N2 O1'
_chemical_formula_moiety
;
C6 H6 N2 O1
;
_journal_coden_Cambridge 1336
_journal_volume 4
_journal_year 2002
_journal_page_first 839
_journal_name_full 'Org.Lett. '
loop_
_publ_author_name
"M.W.Notzel"
"K.Rauch"
"T.Labahn"
"A.de Meijere"
_chemical_name_systematic
;
2,4-Diazabicyclo(4.2.0)octa-1(6),2-dien-5-one
;
_cell_volume    553.859
_exptl_crystal_density_diffrn 1.465
_diffrn_ambient_temperature 133
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.0324
_refine_ls_wR_factor_gt 0.0324
_symmetry_cell_setting orthorhombic
_symmetry_space_group_name_H-M 'P n m a'
_symmetry_Int_Tables_number 62
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2-x,-y,1/2+z
3 -x,1/2+y,-z
4 1/2+x,1/2-y,1/2-z
5 -x,-y,-z
6 -1/2+x,y,-1/2-z
7 x,-1/2-y,z
8 -1/2-x,-1/2+y,-1/2+z
_cell_length_a 6.6652(1)
_cell_length_b 6.5832(2)
_cell_length_c 12.6226(12)
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
N 0.68
O 0.68
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C 0.8849(3) 0.25000 0.57533(14)
C2 C 1.1040(3) 0.25000 0.44545(15)
H1 H 1.23710 0.25000 0.41850
C3 C 0.7482(3) 0.25000 0.39821(14)
C4 C 0.7236(3) 0.25000 0.51026(14)
C5 C 0.5731(3) 0.25000 0.60007(15)
H2 H 0.48990 0.12570 0.60440
H3 H 0.48990 0.37430 0.60440
C6 C 0.7618(3) 0.25000 0.67589(14)
H4 H 0.77620 0.37430 0.71940
H5 H 0.77620 0.12570 0.71940
N1 N 1.0825(2) 0.25000 0.54881(13)
N2 N 0.9519(2) 0.25000 0.37389(12)
H6 H 0.98490 0.25000 0.30640
O1 O 0.6190(2) 0.25000 0.32747(10)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
C1 C4 1.353 1_555 1_555
C2 H1 0.950 1_555 1_555
C3 C4 1.424 1_555 1_555
C4 C5 1.514 1_555 1_555
C5 H2 0.990 1_555 1_555
H3 C5 0.990 1_555 1_555
C6 C1 1.511 1_555 1_555
H4 C6 0.990 1_555 1_555
H5 C6 0.990 1_555 1_555
N1 C1 1.359 1_555 1_555
N2 C2 1.358 1_555 1_555
H6 N2 0.880 1_555 1_555
O1 C3 1.241 1_555 1_555
C2 N1 1.313 1_555 1_555
C3 N2 1.392 1_555 1_555
C5 C6 1.580 1_555 1_555
#END

data_CSD_CIF_MOYXUV
_audit_creation_date 2015-01-29
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD MOYXUV
_database_code_depnum_ccdc_archive 'CCDC 998953'
_chemical_formula_sum 'C74 H163 Cl4 F18 N2 O4 P10 Re12 Sb3 Se16'
_chemical_formula_moiety
;
C36 H80 N1 O2 P5 Re6 Se8 2+,C36 H79 N1 O2 P5 Re6 Se8 1+,3(F6 Sb1 1-),2(C1 H2 
Cl2)
;
_journal_coden_Cambridge 1133
_journal_volume 26
_journal_year 2015
_journal_page_first 279
_journal_name_full 'J.Cluster Sci. '
loop_
_publ_author_name
"W.C.Corbin"
"G.S.Nichol"
"Zhiping Zheng"
_chemical_name_systematic
;
octakis(μ-selenido)-(isonicotinic 
acid)-pentakis(triethylphosphine)-hexa-rhenium 
octakis(μ-selenido)-(isonicotinato)-pentakis(triethylphosphine)-hexa-rhenium 
tris(hexafluoro-antimony) dichloromethane solvate
;
_cell_volume   6721.853
_exptl_crystal_colour 'orange'
_exptl_crystal_density_diffrn 2.866
_exptl_crystal_description 'block'
_exptl_crystal_preparation 'dichloromethane/diethyl ether'
_diffrn_ambient_temperature 100
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.0473
_refine_ls_wR_factor_gt 0.0473
_symmetry_cell_setting triclinic
_symmetry_space_group_name_H-M 'P -1'
_symmetry_Int_Tables_number 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,-z
_cell_length_a 13.9138(12)
_cell_length_b 19.6099(18)
_cell_length_c 26.180(3)
_cell_angle_alpha 71.203(3)
_cell_angle_beta 83.764(3)
_cell_angle_gamma 88.527(3)
_cell_formula_units_Z 2
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
Cl 0.99
F 0.64
N 0.68
O 0.68
P 1.05
Re 1.51
Sb 1.39
Se 1.22
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Re1 Re 0.57016(4) 0.28507(3) 0.71813(2)
Re2 Re 0.58626(4) 0.42603(3) 0.78447(2)
Re3 Re 0.68836(4) 0.39441(3) 0.70425(2)
Re4 Re 0.46920(4) 0.31655(3) 0.79862(2)
Re5 Re 0.65644(4) 0.29590(3) 0.80023(2)
Re6 Re 0.50007(4) 0.41562(3) 0.70208(2)
Se1 Se 0.75003(10) 0.26759(7) 0.72125(5)
Se2 Se 0.60136(10) 0.38233(7) 0.62818(5)
Se3 Se 0.39135(10) 0.30879(8) 0.71851(6)
Se4 Se 0.54204(10) 0.19366(7) 0.81136(5)
Se5 Se 0.55555(10) 0.32884(7) 0.87447(5)
Se6 Se 0.40757(10) 0.44252(7) 0.78152(6)
Se7 Se 0.76448(10) 0.40342(8) 0.78489(6)
Se8 Se 0.61589(11) 0.51759(7) 0.69091(6)
P1 P 0.5546(3) 0.1914(2) 0.67470(15)
P2 P 0.8341(3) 0.4455(2) 0.64110(16)
P3 P 0.5987(3) 0.5188(2) 0.82916(17)
P4 P 0.3238(3) 0.2636(2) 0.86110(15)
P5 P 0.3999(3) 0.4935(2) 0.63404(16)
O1 O 0.9015(13) 0.0490(9) 1.0148(6)
H1 H 0.94920 -0.00860 1.03320
O2 O 1.0049(15) 0.0698(14) 0.9492(11)
N1 N 0.7489(8) 0.2258(6) 0.8588(5)
C1 C 0.8456(12) 0.2285(9) 0.8497(7)
H2 H 0.87520 0.26340 0.81800
C2 C 0.7115(11) 0.1791(10) 0.9057(6)
H3 H 0.64330 0.17720 0.91440
C3 C 0.9025(13) 0.1838(11) 0.8839(8)
H4 H 0.97030 0.18570 0.87380
C4 C 0.7676(12) 0.134(1) 0.9417(6)
H5 H 0.73750 0.10070 0.97420
C5 C 0.8671(11) 0.1360(8) 0.9320(6)
C6 C 0.9271(11) 0.0884(7) 0.9690(6)
C7 C 0.3102(13) 0.4457(10) 0.6094(8)
H6 H 0.26630 0.41690 0.64080
H7 H 0.27070 0.48200 0.58490
C8 C 0.3546(15) 0.3971(10) 0.5798(8)
H8 H 0.39810 0.42510 0.54850
H9 H 0.30350 0.37480 0.56740
H10 H 0.39130 0.35950 0.60420
C9 C 0.3253(16) 0.5595(11) 0.6564(8)
H11 H 0.36350 0.57910 0.67840
H12 H 0.31200 0.60000 0.62390
C10 C 0.2316(18) 0.5321(16) 0.6887(10)
H13 H 0.21510 0.48640 0.68400
H14 H 0.18090 0.56730 0.67630
H15 H 0.23700 0.52450 0.72710
C11 C 0.4706(12) 0.5472(10) 0.5719(6)
H16 H 0.51140 0.58150 0.58080
H17 H 0.51450 0.51470 0.55850
C12 C 0.4125(14) 0.5897(10) 0.5260(7)
H18 H 0.45640 0.61060 0.49290
H19 H 0.37760 0.62830 0.53610
H20 H 0.36610 0.55740 0.51950
C13 C 0.7044(13) 0.5783(10) 0.7990(8)
H21 H 0.76360 0.54880 0.80260
H22 H 0.69910 0.60160 0.75970
C14 C 0.7147(15) 0.6379(9) 0.8257(9)
H23 H 0.76210 0.67410 0.80300
H24 H 0.73640 0.61610 0.86170
H25 H 0.65200 0.66090 0.82910
C15 C 0.4957(12) 0.5789(8) 0.8269(7)
H26 H 0.43650 0.54940 0.84250
H27 H 0.50490 0.60880 0.85010
C16 C 0.4793(15) 0.6306(10) 0.7682(9)
H28 H 0.47620 0.60200 0.74390
H29 H 0.53300 0.66520 0.75450
H30 H 0.41850 0.65650 0.77000
C17 C 0.6080(12) 0.4844(10) 0.9019(7)
H31 H 0.60270 0.52520 0.91660
H32 H 0.55310 0.45110 0.91960
C18 C 0.7029(13) 0.4447(10) 0.9163(8)
H33 H 0.70790 0.40340 0.90290
H34 H 0.70380 0.42790 0.95580
H35 H 0.75770 0.47760 0.89950
C19 C 0.3406(11) 0.2297(9) 0.9340(6)
H36 H 0.36540 0.26970 0.94430
H37 H 0.27660 0.21520 0.95490
C20 C 0.4087(11) 0.1664(9) 0.9506(6)
H38 H 0.47320 0.18050 0.93130
H39 H 0.38430 0.12590 0.94140
H40 H 0.41250 0.15200 0.98980
C21 C 0.274(1) 0.1869(9) 0.8463(7)
H41 H 0.25830 0.20330 0.80820
H42 H 0.32430 0.14960 0.84950
C22 C 0.1836(12) 0.1529(10) 0.8833(7)
H43 H 0.15670 0.11680 0.87000
H44 H 0.13560 0.19030 0.88330
H45 H 0.20060 0.12960 0.92020
C23 C 0.2228(11) 0.3248(9) 0.8603(7)
H46 H 0.17350 0.30140 0.89080
H47 H 0.24610 0.36870 0.86620
C24 C 0.1745(12) 0.3473(11) 0.8068(7)
H48 H 0.22450 0.36150 0.77590
H49 H 0.13150 0.38810 0.80560
H50 H 0.13700 0.30670 0.80510
C25 C 0.4315(11) 0.1535(8) 0.6820(6)
H51 H 0.38730 0.19260 0.66500
H52 H 0.43270 0.11780 0.66250
C26 C 0.3923(11) 0.1171(9) 0.7414(6)
H53 H 0.32600 0.10030 0.74320
H54 H 0.39290 0.15180 0.76120
H55 H 0.43310 0.07610 0.75780
C27 C 0.6280(11) 0.1138(8) 0.7021(7)
H56 H 0.69650 0.12970 0.69550
H57 H 0.61090 0.09520 0.74180
C28 C 0.6194(13) 0.0515(9) 0.6793(8)
H58 H 0.64870 0.06590 0.64160
H59 H 0.55100 0.03950 0.68080
H60 H 0.65290 0.00930 0.70100
C29 C 0.5848(11) 0.2183(8) 0.6016(6)
H61 H 0.56750 0.17820 0.58900
H62 H 0.54450 0.26000 0.58450
C30 C 0.6884(12) 0.2380(9) 0.5825(7)
H63 H 0.69630 0.25860 0.54290
H64 H 0.72820 0.19480 0.59370
H65 H 0.70890 0.27340 0.59840
C31 C 0.8844(12) 0.3888(9) 0.6014(7)
H66 H 0.89870 0.34100 0.62680
H67 H 0.83430 0.38170 0.57940
C32 C 0.9749(13) 0.4174(9) 0.5638(7)
H68 H 0.96080 0.46310 0.53660
H69 H 0.99750 0.38240 0.54570
H70 H 1.02530 0.42520 0.58480
C33 C 0.9383(13) 0.4633(11) 0.6737(7)
H71 H 0.98500 0.49500 0.64530
H72 H 0.91500 0.48970 0.69900
C34 C 0.9913(13) 0.3955(12) 0.7050(8)
H73 H 1.02400 0.37310 0.67940
H74 H 0.94460 0.36130 0.73060
H75 H 1.03930 0.40890 0.72500
C35 C 0.8210(14) 0.5333(9) 0.5901(7)
H76 H 0.79410 0.56710 0.60900
H77 H 0.88620 0.55140 0.57270
C36 C 0.7570(14) 0.5357(11) 0.5453(8)
H78 H 0.75390 0.58530 0.52080
H79 H 0.69170 0.51860 0.56170
H80 H 0.78460 0.50470 0.52470
Re7 Re 0.16886(4) -0.10297(3) 0.68768(2)
Re8 Re 0.07977(4) -0.19608(3) 0.77579(2)
Re9 Re -0.03342(4) -0.09219(3) 0.79042(2)
Re10 Re 0.05618(4) 0.00052(3) 0.70311(2)
Re11 Re 0.15611(4) -0.07789(3) 0.78106(2)
Re12 Re -0.02040(4) -0.11892(3) 0.69723(2)
Se9 Se 0.25986(10) -0.17768(8) 0.76400(6)
Se10 Se 0.06551(10) -0.16627(8) 0.86319(5)
Se11 Se 0.04462(10) 0.02016(8) 0.79419(6)
Se12 Se 0.23731(10) 0.01033(8) 0.69546(6)
Se13 Se 0.09247(10) -0.21632(7) 0.68495(6)
Se14 Se -0.10109(10) -0.20566(7) 0.78322(6)
Se15 Se -0.12379(10) -0.01880(7) 0.71290(6)
Se16 Se 0.06902(10) -0.02845(7) 0.61593(5)
P6 P 0.2958(3) -0.1076(2) 0.61494(17)
P7 P 0.0414(3) 0.1310(2) 0.65398(16)
P8 P -0.1687(3) -0.0805(2) 0.85672(15)
P9 P 0.0942(3) -0.3249(2) 0.82848(17)
P10 P -0.1360(3) -0.1575(2) 0.64566(16)
O3 O 0.5569(9) -0.0401(9) 0.9197(7)
O4 O 0.4387(7) -0.0129(6) 0.9740(4)
N2 N 0.2619(8) -0.0567(7) 0.8317(5)
C37 C 0.2343(11) -0.0393(8) 0.8761(6)
H81 H 0.16720 -0.03490 0.88590
C38 C 0.3593(10) -0.0644(9) 0.8193(7)
H82 H 0.38030 -0.07660 0.78760
C39 C 0.2998(10) -0.0273(8) 0.9085(6)
H83 H 0.27740 -0.01320 0.93920
C40 C 0.4265(11) -0.0552(9) 0.8503(6)
H84 H 0.49300 -0.06200 0.84070
C41 C 0.3972(10) -0.0355(9) 0.8964(6)
C42 C 0.4711(9) -0.0266(10) 0.9321(5)
C43 C -0.2603(11) -0.1276(9) 0.6525(7)
H85 H -0.26010 -0.07430 0.64100
H86 H -0.29670 -0.14220 0.62720
C44 C -0.3143(11) -0.1559(9) 0.7090(7)
H87 H -0.38180 -0.14060 0.70760
H88 H -0.28410 -0.13660 0.73360
H89 H -0.31160 -0.20860 0.72210
C45 C -0.1431(12) -0.2559(8) 0.6664(7)
H90 H -0.07910 -0.27400 0.65640
H91 H -0.15610 -0.27470 0.70640
C46 C -0.2199(13) -0.2872(8) 0.6420(7)
H92 H -0.20810 -0.26940 0.60240
H93 H -0.28430 -0.27240 0.65340
H94 H -0.21640 -0.33990 0.65480
C47 C -0.1020(13) -0.1306(9) 0.5715(6)
H95 H -0.03110 -0.13510 0.56450
H96 H -0.13320 -0.16410 0.55690
C48 C -0.1307(13) -0.0550(9) 0.5422(6)
H97 H -0.10450 -0.04180 0.50400
H98 H -0.10490 -0.02200 0.55870
H99 H -0.20130 -0.05190 0.54480
C49 C 0.2386(14) -0.1209(12) 0.5563(8)
H100 H 0.19700 -0.16460 0.57050
H101 H 0.19620 -0.07940 0.54170
C50 C 0.3068(17) -0.1284(15) 0.5110(9)
H102 H 0.27100 -0.12650 0.48030
H103 H 0.33990 -0.17470 0.52290
H104 H 0.35450 -0.08910 0.49980
C51 C 0.3838(15) -0.1772(11) 0.6315(9)
H105 H 0.43110 -0.17030 0.59910
H106 H 0.41920 -0.17040 0.66030
C52 C 0.3489(18) -0.2531(12) 0.6499(12)
H107 H 0.30110 -0.25840 0.62660
H108 H 0.31900 -0.26590 0.68750
H109 H 0.40350 -0.28500 0.64790
C53 C 0.3615(14) -0.0239(11) 0.5813(8)
H110 H 0.38680 -0.02190 0.54400
H111 H 0.31740 0.01730 0.57870
C54 C 0.4496(17) -0.0181(14) 0.6146(10)
H112 H 0.48640 0.02640 0.59540
H113 H 0.49200 -0.05960 0.61790
H114 H 0.42410 -0.01750 0.65090
C55 C -0.0689(12) 0.1581(9) 0.6222(7)
H115 H -0.12470 0.14350 0.65030
H116 H -0.06910 0.21130 0.60670
C56 C -0.0823(13) 0.1262(10) 0.5771(7)
H117 H -0.02250 0.13270 0.55250
H118 H -0.13540 0.15070 0.55690
H119 H -0.09760 0.07460 0.59330
C57 C 0.1359(13) 0.168(1) 0.5998(8)
H120 H 0.19860 0.15980 0.61530
H121 H 0.13650 0.14070 0.57380
C58 C 0.1288(14) 0.2477(10) 0.5684(9)
H122 H 0.17710 0.26040 0.53660
H123 H 0.14060 0.27610 0.59180
H124 H 0.06400 0.25790 0.55650
C59 C 0.0351(14) 0.190(1) 0.6966(8)
H125 H 0.01140 0.23780 0.67580
H126 H -0.01240 0.16930 0.72870
C60 C 0.1334(16) 0.1999(10) 0.7162(8)
H127 H 0.18040 0.22170 0.68470
H128 H 0.15690 0.15300 0.73760
H129 H 0.12500 0.23150 0.73870
C61 C -0.2552(12) -0.1554(9) 0.8814(7)
H130 H -0.31300 -0.14070 0.90080
H131 H -0.27610 -0.16670 0.85000
C62 C -0.2121(13) -0.2241(9) 0.9202(8)
H132 H -0.15790 -0.24110 0.90040
H133 H -0.26200 -0.26180 0.93400
H134 H -0.18910 -0.21280 0.95060
C63 C -0.2523(12) -0.0059(9) 0.8314(7)
H135 H -0.28060 -0.01220 0.80010
H136 H -0.30590 -0.00890 0.86020
C64 C -0.2079(12) 0.0676(9) 0.8142(7)
H137 H -0.16750 0.07620 0.77960
H138 H -0.16790 0.07110 0.84190
H139 H -0.25900 0.10370 0.80990
C65 C -0.1290(11) -0.0669(10) 0.9168(6)
H140 H -0.08830 -0.10810 0.93450
H141 H -0.08810 -0.02290 0.90520
C66 C -0.2116(13) -0.0594(12) 0.9589(7)
H142 H -0.25410 -0.02000 0.94150
H143 H -0.18430 -0.04890 0.98850
H144 H -0.24900 -0.10450 0.97340
C67 C 0.0902(14) -0.3876(9) 0.7910(7)
H145 H 0.13800 -0.37140 0.75850
H146 H 0.11130 -0.43520 0.81390
C68 C -0.0072(16) -0.3976(10) 0.7726(8)
H147 H 0.00180 -0.42400 0.74640
H148 H -0.03480 -0.35030 0.75540
H149 H -0.05110 -0.42480 0.80400
C69 C 0.0010(12) -0.3566(9) 0.8854(6)
H150 H 0.00520 -0.32720 0.90950
H151 H -0.06270 -0.34720 0.87100
C70 C 0.0033(13) -0.435(1) 0.9195(8)
H152 H -0.00580 -0.46530 0.89700
H153 H -0.04860 -0.44490 0.94940
H154 H 0.06580 -0.44560 0.93420
C71 C 0.2080(12) -0.3494(11) 0.8585(8)
H155 H 0.20830 -0.40240 0.87550
H156 H 0.26140 -0.33670 0.82880
C72 C 0.2299(14) -0.3158(12) 0.9001(9)
H157 H 0.24240 -0.26420 0.88250
H158 H 0.28700 -0.33860 0.91720
H159 H 0.17450 -0.32290 0.92790
Sb1 Sb 0.08745(8) -0.32952(6) 0.55910(4)
F1 F 0.0574(10) -0.3605(7) 0.6349(4)
F2 F -0.0422(8) -0.3365(8) 0.5503(6)
F3 F 0.1157(7) -0.2982(5) 0.4845(4)
F4 F 0.2160(7) -0.3177(6) 0.5672(5)
F5 F 0.0661(8) -0.2345(6) 0.5568(4)
F6 F 0.1086(11) -0.4248(6) 0.5626(5)
Sb2 Sb 0.29049(8) 0.44417(6) 0.96837(5)
F7 F 0.3130(14) 0.4056(6) 1.0393(6)
F8 F 0.1952(8) 0.5020(7) 0.9870(5)
F9 F 0.2654(15) 0.4813(6) 0.8959(5)
F10 F 0.3879(10) 0.3901(8) 0.9466(9)
F11 F 0.2023(8) 0.3721(6) 0.9775(4)
F12 F 0.3771(9) 0.5197(7) 0.9574(6)
Sb3 Sb -0.39390(9) -0.21419(8) 0.51485(6)
F13 F -0.4149(12) -0.2166(15) 0.5865(8)
F14 F -0.2761(11) -0.1727(11) 0.5105(8)
F15 F -0.3731(11) -0.2084(17) 0.4453(6)
F16 F -0.5147(9) -0.2567(8) 0.5246(6)
F17 F -0.4522(16) -0.128(1) 0.4964(13)
F18 F -0.3367(12) -0.3015(9) 0.5353(9)
Cl1 Cl -0.0470(4) 0.3888(4) 0.8831(2)
Cl2 Cl -0.0187(6) 0.2769(4) 0.9835(3)
C73 C -0.0229(18) 0.3687(13) 0.9506(8)
H160 H 0.03970 0.39090 0.95150
H161 H -0.07380 0.39000 0.97020
Cl3 Cl 0.6167(7) 0.2387(5) 1.0240(3)
Cl4 Cl 0.4961(6) 0.2536(5) 1.1180(5)
C74 C 0.521(3) 0.274(3) 1.044(2)
H162 H 0.46510 0.25700 1.03110
H163 H 0.52600 0.32660 1.02730
H164? H 0.50000 0.00000 1.00000
O1A O 1.0985(13) -0.0490(9) 0.9852(6)
H1A H 1.05080 0.00860 0.96680
O2A O 0.9951(15) -0.0698(14) 1.0508(11)
N1A N 1.2511(8) -0.2258(6) 1.1412(5)
C1A C 1.1544(12) -0.2285(9) 1.1503(7)
H2A H 1.12480 -0.26340 1.18200
C2A C 1.2885(11) -0.1791(10) 1.0943(6)
H3A H 1.35670 -0.17720 1.08560
C3A C 1.0975(13) -0.1838(11) 1.1161(8)
H4A H 1.02970 -0.18570 1.12620
C4A C 1.2324(12) -0.134(1) 1.0583(6)
H5A H 1.26250 -0.10070 1.02580
C5A C 1.1329(11) -0.1360(8) 1.0680(6)
C6A C 1.0729(11) -0.0884(7) 1.0310(6)
Re1A Re 1.42984(4) -0.28507(3) 1.28187(2)
Re2A Re 1.41374(4) -0.42603(3) 1.21553(2)
Re3A Re 1.31164(4) -0.39441(3) 1.29575(2)
Re4A Re 1.53080(4) -0.31655(3) 1.20138(2)
Re5A Re 1.34356(4) -0.29590(3) 1.19977(2)
Re6A Re 1.49993(4) -0.41562(3) 1.29792(2)
Se1A Se 1.24997(10) -0.26759(7) 1.27875(5)
Se2A Se 1.39864(10) -0.38233(7) 1.37182(5)
Se3A Se 1.60865(10) -0.30879(8) 1.28149(6)
Se4A Se 1.45796(10) -0.19366(7) 1.18864(5)
Se5A Se 1.44445(10) -0.32884(7) 1.12553(5)
Se6A Se 1.59243(10) -0.44252(7) 1.21848(6)
Se7A Se 1.23552(10) -0.40342(8) 1.21511(6)
Se8A Se 1.38411(11) -0.51759(7) 1.30909(6)
P1A P 1.4454(3) -0.1914(2) 1.32530(15)
P2A P 1.1659(3) -0.4455(2) 1.35890(16)
P3A P 1.4013(3) -0.5188(2) 1.17084(17)
P4A P 1.6762(3) -0.2636(2) 1.13890(15)
P5A P 1.6001(3) -0.4935(2) 1.36596(16)
C7A C 1.6898(13) -0.4457(10) 1.3906(8)
H6A H 1.73370 -0.41690 1.35920
H7A H 1.72930 -0.48200 1.41510
C8A C 1.6454(15) -0.3971(10) 1.4202(8)
H8A H 1.60190 -0.42510 1.45150
H9A H 1.69650 -0.37480 1.43260
H10A H 1.60870 -0.35950 1.39580
C9A C 1.6747(16) -0.5595(11) 1.3436(8)
H11A H 1.63650 -0.57910 1.32160
H12A H 1.68800 -0.60000 1.37610
C10A C 1.7684(18) -0.5321(16) 1.3113(10)
H13A H 1.78490 -0.48640 1.31600
H14A H 1.81910 -0.56730 1.32370
H15A H 1.76300 -0.52450 1.27290
C11A C 1.5294(12) -0.5472(10) 1.4281(6)
H16A H 1.48860 -0.58150 1.41920
H17A H 1.48550 -0.51470 1.44150
C12A C 1.5875(14) -0.5897(10) 1.4740(7)
H18A H 1.54360 -0.61060 1.50710
H19A H 1.62240 -0.62830 1.46390
H20A H 1.63390 -0.55740 1.48050
C13A C 1.2956(13) -0.5783(10) 1.2010(8)
H21A H 1.23640 -0.54880 1.19740
H22A H 1.30090 -0.60160 1.24030
C14A C 1.2853(15) -0.6379(9) 1.1743(9)
H23A H 1.23790 -0.67410 1.19700
H24A H 1.26360 -0.61610 1.13830
H25A H 1.34800 -0.66090 1.17090
C15A C 1.5043(12) -0.5789(8) 1.1731(7)
H26A H 1.56350 -0.54940 1.15750
H27A H 1.49510 -0.60880 1.14990
C16A C 1.5207(15) -0.6306(10) 1.2318(9)
H28A H 1.52380 -0.60200 1.25610
H29A H 1.46700 -0.66520 1.24550
H30A H 1.58150 -0.65650 1.23000
C17A C 1.3920(12) -0.4844(10) 1.0981(7)
H31A H 1.39730 -0.52520 1.08340
H32A H 1.44690 -0.45110 1.08040
C18A C 1.2971(13) -0.4447(10) 1.0837(8)
H33A H 1.29210 -0.40340 1.09710
H34A H 1.29620 -0.42790 1.04420
H35A H 1.24230 -0.47760 1.10050
C19A C 1.6594(11) -0.2297(9) 1.0660(6)
H36A H 1.63460 -0.26970 1.05570
H37A H 1.72340 -0.21520 1.04510
C20A C 1.5913(11) -0.1664(9) 1.0494(6)
H38A H 1.52680 -0.18050 1.06870
H39A H 1.61570 -0.12590 1.05860
H40A H 1.58750 -0.15200 1.01020
C21A C 1.726(1) -0.1869(9) 1.1537(7)
H41A H 1.74170 -0.20330 1.19180
H42A H 1.67570 -0.14960 1.15050
C22A C 1.8164(12) -0.1529(10) 1.1167(7)
H43A H 1.84330 -0.11680 1.13000
H44A H 1.86440 -0.19030 1.11670
H45A H 1.79940 -0.12960 1.07980
C23A C 1.7772(11) -0.3248(9) 1.1397(7)
H46A H 1.82650 -0.30140 1.10920
H47A H 1.75390 -0.36870 1.13380
C24A C 1.8255(12) -0.3473(11) 1.1932(7)
H48A H 1.77550 -0.36150 1.22410
H49A H 1.86850 -0.38810 1.19440
H50A H 1.86300 -0.30670 1.19490
C25A C 1.5685(11) -0.1535(8) 1.3180(6)
H51A H 1.61270 -0.19260 1.33500
H52A H 1.56730 -0.11780 1.33750
C26A C 1.6077(11) -0.1171(9) 1.2586(6)
H53A H 1.67400 -0.10030 1.25680
H54A H 1.60710 -0.15180 1.23880
H55A H 1.56690 -0.07610 1.24220
C27A C 1.3720(11) -0.1138(8) 1.2979(7)
H56A H 1.30350 -0.12970 1.30450
H57A H 1.38910 -0.09520 1.25820
C28A C 1.3806(13) -0.0515(9) 1.3207(8)
H58A H 1.35130 -0.06590 1.35840
H59A H 1.44900 -0.03950 1.31920
H60A H 1.34710 -0.00930 1.29900
C29A C 1.4152(11) -0.2183(8) 1.3984(6)
H61A H 1.43250 -0.17820 1.41100
H62A H 1.45550 -0.26000 1.41550
C30A C 1.3116(12) -0.2380(9) 1.4175(7)
H63A H 1.30370 -0.25860 1.45710
H64A H 1.27180 -0.19480 1.40630
H65A H 1.29110 -0.27340 1.40160
C31A C 1.1156(12) -0.3888(9) 1.3986(7)
H66A H 1.10130 -0.34100 1.37320
H67A H 1.16570 -0.38170 1.42060
C32A C 1.0251(13) -0.4174(9) 1.4362(7)
H68A H 1.03920 -0.46310 1.46340
H69A H 1.00250 -0.38240 1.45430
H70A H 0.97470 -0.42520 1.41520
C33A C 1.0617(13) -0.4633(11) 1.3263(7)
H71A H 1.01500 -0.49500 1.35470
H72A H 1.08500 -0.48970 1.30100
C34A C 1.0087(13) -0.3955(12) 1.2950(8)
H73A H 0.97600 -0.37310 1.32060
H74A H 1.05540 -0.36130 1.26940
H75A H 0.96070 -0.40890 1.27500
C35A C 1.1790(14) -0.5333(9) 1.4099(7)
H76A H 1.20590 -0.56710 1.39100
H77A H 1.11380 -0.55140 1.42730
C36A C 1.2430(14) -0.5357(11) 1.4547(8)
H78A H 1.24610 -0.58530 1.47920
H79A H 1.30830 -0.51860 1.43830
H80A H 1.21540 -0.50470 1.47530
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Re1 Re3 2.643 1_555 1_555
Re2 Re3 2.638 1_555 1_555
Re3 Re5 2.630 1_555 1_555
Re4 Re1 2.635 1_555 1_555
Re5 Re1 2.641 1_555 1_555
Re6 Re1 2.636 1_555 1_555
Se1 Re1 2.524 1_555 1_555
Se2 Re1 2.510 1_555 1_555
Se3 Re1 2.519 1_555 1_555
Se4 Re1 2.516 1_555 1_555
Se5 Re2 2.509 1_555 1_555
Se6 Re2 2.505 1_555 1_555
Se7 Re2 2.508 1_555 1_555
Se8 Re2 2.525 1_555 1_555
P1 Re1 2.477 1_555 1_555
P2 Re3 2.481 1_555 1_555
P3 Re2 2.478 1_555 1_555
P4 Re4 2.478 1_555 1_555
P5 Re6 2.475 1_555 1_555
O1 H1 1.276 1_555 1_555
O2 C6 1.246 1_555 1_555
N1 Re5 2.208 1_555 1_555
C1 N1 1.340 1_555 1_555
H2 C1 0.949 1_555 1_555
C2 N1 1.333 1_555 1_555
H3 C2 0.950 1_555 1_555
C3 C1 1.345 1_555 1_555
H4 C3 0.950 1_555 1_555
C4 C2 1.366 1_555 1_555
H5 C4 0.951 1_555 1_555
C5 C3 1.355 1_555 1_555
C6 O1 1.219 1_555 1_555
C7 P5 1.865 1_555 1_555
H6 C7 0.989 1_555 1_555
H7 C7 0.991 1_555 1_555
C8 C7 1.494 1_555 1_555
H8 C8 0.979 1_555 1_555
H9 C8 0.980 1_555 1_555
H10 C8 0.980 1_555 1_555
C9 P5 1.839 1_555 1_555
H11 C9 0.991 1_555 1_555
H12 C9 0.990 1_555 1_555
C10 C9 1.486 1_555 1_555
H13 C10 0.979 1_555 1_555
H14 C10 0.980 1_555 1_555
H15 C10 0.979 1_555 1_555
C11 P5 1.823 1_555 1_555
H16 C11 0.989 1_555 1_555
H17 C11 0.990 1_555 1_555
C12 C11 1.524 1_555 1_555
H18 C12 0.980 1_555 1_555
H19 C12 0.980 1_555 1_555
H20 C12 0.980 1_555 1_555
C13 P3 1.841 1_555 1_555
H21 C13 0.990 1_555 1_555
H22 C13 0.992 1_555 1_555
C14 C13 1.559 1_555 1_555
H23 C14 0.979 1_555 1_555
H24 C14 0.979 1_555 1_555
H25 C14 0.980 1_555 1_555
C15 P3 1.826 1_555 1_555
H26 C15 0.989 1_555 1_555
H27 C15 0.990 1_555 1_555
C16 C15 1.582 1_555 1_555
H28 C16 0.979 1_555 1_555
H29 C16 0.979 1_555 1_555
H30 C16 0.980 1_555 1_555
C17 P3 1.822 1_555 1_555
H31 C17 0.991 1_555 1_555
H32 C17 0.989 1_555 1_555
C18 C17 1.536 1_555 1_555
H33 C18 0.979 1_555 1_555
H34 C18 0.980 1_555 1_555
H35 C18 0.980 1_555 1_555
C19 P4 1.847 1_555 1_555
H36 C19 0.989 1_555 1_555
H37 C19 0.990 1_555 1_555
C20 C19 1.519 1_555 1_555
H38 C20 0.980 1_555 1_555
H39 C20 0.979 1_555 1_555
H40 C20 0.980 1_555 1_555
C21 P4 1.838 1_555 1_555
H41 C21 0.991 1_555 1_555
H42 C21 0.989 1_555 1_555
C22 C21 1.525 1_555 1_555
H43 C22 0.981 1_555 1_555
H44 C22 0.979 1_555 1_555
H45 C22 0.979 1_555 1_555
C23 P4 1.822 1_555 1_555
H46 C23 0.990 1_555 1_555
H47 C23 0.990 1_555 1_555
C24 C23 1.549 1_555 1_555
H48 C24 0.979 1_555 1_555
H49 C24 0.981 1_555 1_555
H50 C24 0.978 1_555 1_555
C25 P1 1.851 1_555 1_555
H51 C25 0.990 1_555 1_555
H52 C25 0.989 1_555 1_555
C26 C25 1.532 1_555 1_555
H53 C26 0.979 1_555 1_555
H54 C26 0.980 1_555 1_555
H55 C26 0.980 1_555 1_555
C27 P1 1.803 1_555 1_555
H56 C27 0.990 1_555 1_555
H57 C27 0.988 1_555 1_555
C28 C27 1.535 1_555 1_555
H58 C28 0.979 1_555 1_555
H59 C28 0.980 1_555 1_555
H60 C28 0.980 1_555 1_555
C29 P1 1.818 1_555 1_555
H61 C29 0.990 1_555 1_555
H62 C29 0.989 1_555 1_555
C30 C29 1.492 1_555 1_555
H63 C30 0.979 1_555 1_555
H64 C30 0.980 1_555 1_555
H65 C30 0.979 1_555 1_555
C31 P2 1.831 1_555 1_555
H66 C31 0.989 1_555 1_555
H67 C31 0.990 1_555 1_555
C32 C31 1.510 1_555 1_555
H68 C32 0.979 1_555 1_555
H69 C32 0.980 1_555 1_555
H70 C32 0.980 1_555 1_555
C33 P2 1.854 1_555 1_555
H71 C33 0.990 1_555 1_555
H72 C33 0.989 1_555 1_555
C34 C33 1.537 1_555 1_555
H73 C34 0.981 1_555 1_555
H74 C34 0.979 1_555 1_555
H75 C34 0.981 1_555 1_555
C35 P2 1.826 1_555 1_555
H76 C35 0.991 1_555 1_555
H77 C35 0.989 1_555 1_555
C36 C35 1.536 1_555 1_555
H78 C36 0.980 1_555 1_555
H79 C36 0.980 1_555 1_555
H80 C36 0.981 1_555 1_555
Re7 Re8 2.641 1_555 1_555
Re8 Re9 2.643 1_555 1_555
Re9 Re10 2.627 1_555 1_555
Re10 Re7 2.639 1_555 1_555
Re11 Re7 2.632 1_555 1_555
Re12 Re7 2.635 1_555 1_555
Se9 Re7 2.512 1_555 1_555
Se10 Re8 2.525 1_555 1_555
Se11 Re9 2.516 1_555 1_555
Se12 Re7 2.515 1_555 1_555
Se13 Re7 2.513 1_555 1_555
Se14 Re8 2.510 1_555 1_555
Se15 Re9 2.520 1_555 1_555
Se16 Re7 2.507 1_555 1_555
P6 Re7 2.475 1_555 1_555
P7 Re10 2.481 1_555 1_555
P8 Re9 2.476 1_555 1_555
P9 Re8 2.472 1_555 1_555
P10 Re12 2.485 1_555 1_555
O3 C42 1.247 1_555 1_555
O4 C42 1.247 1_555 1_555
N2 Re11 2.215 1_555 1_555
C37 N2 1.329 1_555 1_555
H81 C37 0.950 1_555 1_555
C38 N2 1.375 1_555 1_555
H82 C38 0.950 1_555 1_555
C39 C37 1.383 1_555 1_555
H83 C39 0.951 1_555 1_555
C40 C38 1.354 1_555 1_555
H84 C40 0.950 1_555 1_555
C41 C39 1.375 1_555 1_555
C42 C41 1.511 1_555 1_555
C43 P10 1.821 1_555 1_555
H85 C43 0.990 1_555 1_555
H86 C43 0.990 1_555 1_555
C44 C43 1.520 1_555 1_555
H87 C44 0.979 1_555 1_555
H88 C44 0.979 1_555 1_555
H89 C44 0.980 1_555 1_555
C45 P10 1.831 1_555 1_555
H90 C45 0.990 1_555 1_555
H91 C45 0.989 1_555 1_555
C46 C45 1.537 1_555 1_555
H92 C46 0.978 1_555 1_555
H93 C46 0.980 1_555 1_555
H94 C46 0.980 1_555 1_555
C47 P10 1.851 1_555 1_555
H95 C47 0.991 1_555 1_555
H96 C47 0.989 1_555 1_555
C48 C47 1.500 1_555 1_555
H97 C48 0.979 1_555 1_555
H98 C48 0.980 1_555 1_555
H99 C48 0.979 1_555 1_555
C49 P6 1.895 1_555 1_555
H100 C49 0.990 1_555 1_555
H101 C49 0.990 1_555 1_555
C50 C49 1.480 1_555 1_555
H102 C50 0.981 1_555 1_555
H103 C50 0.980 1_555 1_555
H104 C50 0.979 1_555 1_555
C51 P6 1.788 1_555 1_555
H105 C51 0.990 1_555 1_555
H106 C51 0.989 1_555 1_555
C52 C51 1.486 1_555 1_555
H107 C52 0.979 1_555 1_555
H108 C52 0.981 1_555 1_555
H109 C52 0.979 1_555 1_555
C53 P6 1.810 1_555 1_555
H110 C53 0.990 1_555 1_555
H111 C53 0.991 1_555 1_555
C54 C53 1.606 1_555 1_555
H112 C54 0.980 1_555 1_555
H113 C54 0.979 1_555 1_555
H114 C54 0.981 1_555 1_555
C55 P7 1.811 1_555 1_555
H115 C55 0.989 1_555 1_555
H116 C55 0.990 1_555 1_555
C56 C55 1.533 1_555 1_555
H117 C56 0.980 1_555 1_555
H118 C56 0.979 1_555 1_555
H119 C56 0.982 1_555 1_555
C57 P7 1.802 1_555 1_555
H120 C57 0.990 1_555 1_555
H121 C57 0.992 1_555 1_555
C58 C57 1.520 1_555 1_555
H122 C58 0.980 1_555 1_555
H123 C58 0.979 1_555 1_555
H124 C58 0.981 1_555 1_555
C59 P7 1.843 1_555 1_555
H125 C59 0.989 1_555 1_555
H126 C59 0.991 1_555 1_555
C60 C59 1.550 1_555 1_555
H127 C60 0.980 1_555 1_555
H128 C60 0.979 1_555 1_555
H129 C60 0.980 1_555 1_555
C61 P8 1.826 1_555 1_555
H130 C61 0.991 1_555 1_555
H131 C61 0.991 1_555 1_555
C62 C61 1.554 1_555 1_555
H132 C62 0.981 1_555 1_555
H133 C62 0.979 1_555 1_555
H134 C62 0.979 1_555 1_555
C63 P8 1.841 1_555 1_555
H135 C63 0.990 1_555 1_555
H136 C63 0.990 1_555 1_555
C64 C63 1.493 1_555 1_555
H137 C64 0.980 1_555 1_555
H138 C64 0.981 1_555 1_555
H139 C64 0.980 1_555 1_555
C65 P8 1.821 1_555 1_555
H140 C65 0.990 1_555 1_555
H141 C65 0.990 1_555 1_555
C66 C65 1.542 1_555 1_555
H142 C66 0.981 1_555 1_555
H143 C66 0.979 1_555 1_555
H144 C66 0.981 1_555 1_555
C67 P9 1.808 1_555 1_555
H145 C67 0.990 1_555 1_555
H146 C67 0.990 1_555 1_555
C68 C67 1.524 1_555 1_555
H147 C68 0.980 1_555 1_555
H148 C68 0.980 1_555 1_555
H149 C68 0.979 1_555 1_555
C69 P9 1.820 1_555 1_555
H150 C69 0.989 1_555 1_555
H151 C69 0.990 1_555 1_555
C70 C69 1.510 1_555 1_555
H152 C70 0.981 1_555 1_555
H153 C70 0.979 1_555 1_555
H154 C70 0.979 1_555 1_555
C71 P9 1.829 1_555 1_555
H155 C71 0.990 1_555 1_555
H156 C71 0.989 1_555 1_555
C72 C71 1.503 1_555 1_555
H157 C72 0.979 1_555 1_555
H158 C72 0.981 1_555 1_555
H159 C72 0.981 1_555 1_555
Sb1 F1 1.881 1_555 1_555
F2 Sb1 1.857 1_555 1_555
F3 Sb1 1.849 1_555 1_555
F4 Sb1 1.853 1_555 1_555
F5 Sb1 1.862 1_555 1_555
F6 Sb1 1.858 1_555 1_555
Sb2 F7 1.824 1_555 1_555
F8 Sb2 1.849 1_555 1_555
F9 Sb2 1.869 1_555 1_555
F10 Sb2 1.853 1_555 1_555
F11 Sb2 1.835 1_555 1_555
F12 Sb2 1.863 1_555 1_555
Sb3 F13 1.852 1_555 1_555
F14 Sb3 1.825 1_555 1_555
F15 Sb3 1.779 1_555 1_555
F16 Sb3 1.851 1_555 1_555
F17 Sb3 1.799 1_555 1_555
F18 Sb3 1.812 1_555 1_555
Cl1 C73 1.750 1_555 1_555
Cl2 C73 1.730 1_555 1_555
C73 H160 0.990 1_555 1_555
H161 C73 0.992 1_555 1_555
Cl3 C74 1.600 1_555 1_555
Cl4 C74 1.843 1_555 1_555
C74 H162 0.986 1_555 1_555
H163 C74 0.983 1_555 1_555
O1A H1A 1.276 1_555 1_555
O2A C6A 1.246 1_555 1_555
N1A C1A 1.340 1_555 1_555
C1A H2A 0.949 1_555 1_555
C2A N1A 1.333 1_555 1_555
H3A C2A 0.950 1_555 1_555
C3A C1A 1.345 1_555 1_555
H4A C3A 0.950 1_555 1_555
C4A C2A 1.366 1_555 1_555
H5A C4A 0.951 1_555 1_555
C5A C3A 1.355 1_555 1_555
C6A O1A 1.219 1_555 1_555
Re1A Re3A 2.643 1_555 1_555
Re2A Re3A 2.638 1_555 1_555
Re3A Re5A 2.630 1_555 1_555
Re4A Re1A 2.635 1_555 1_555
Re5A N1A 2.208 1_555 1_555
Re6A Re1A 2.636 1_555 1_555
Se1A Re1A 2.524 1_555 1_555
Se2A Re1A 2.510 1_555 1_555
Se3A Re1A 2.519 1_555 1_555
Se4A Re1A 2.516 1_555 1_555
Se5A Re2A 2.509 1_555 1_555
Se6A Re2A 2.505 1_555 1_555
Se7A Re2A 2.508 1_555 1_555
Se8A Re2A 2.525 1_555 1_555
P1A Re1A 2.477 1_555 1_555
P2A Re3A 2.481 1_555 1_555
P3A Re2A 2.478 1_555 1_555
P4A Re4A 2.478 1_555 1_555
P5A Re6A 2.475 1_555 1_555
C7A P5A 1.865 1_555 1_555
H6A C7A 0.989 1_555 1_555
H7A C7A 0.991 1_555 1_555
C8A C7A 1.494 1_555 1_555
H8A C8A 0.979 1_555 1_555
H9A C8A 0.980 1_555 1_555
H10A C8A 0.980 1_555 1_555
C9A P5A 1.839 1_555 1_555
H11A C9A 0.991 1_555 1_555
H12A C9A 0.990 1_555 1_555
C10A C9A 1.486 1_555 1_555
H13A C10A 0.979 1_555 1_555
H14A C10A 0.980 1_555 1_555
H15A C10A 0.979 1_555 1_555
C11A P5A 1.823 1_555 1_555
H16A C11A 0.989 1_555 1_555
H17A C11A 0.990 1_555 1_555
C12A C11A 1.524 1_555 1_555
H18A C12A 0.980 1_555 1_555
H19A C12A 0.980 1_555 1_555
H20A C12A 0.980 1_555 1_555
C13A P3A 1.841 1_555 1_555
H21A C13A 0.990 1_555 1_555
H22A C13A 0.992 1_555 1_555
C14A C13A 1.559 1_555 1_555
H23A C14A 0.979 1_555 1_555
H24A C14A 0.979 1_555 1_555
H25A C14A 0.980 1_555 1_555
C15A P3A 1.826 1_555 1_555
H26A C15A 0.989 1_555 1_555
H27A C15A 0.990 1_555 1_555
C16A C15A 1.582 1_555 1_555
H28A C16A 0.979 1_555 1_555
H29A C16A 0.979 1_555 1_555
H30A C16A 0.980 1_555 1_555
C17A P3A 1.822 1_555 1_555
H31A C17A 0.991 1_555 1_555
H32A C17A 0.989 1_555 1_555
C18A C17A 1.536 1_555 1_555
H33A C18A 0.979 1_555 1_555
H34A C18A 0.980 1_555 1_555
H35A C18A 0.980 1_555 1_555
C19A P4A 1.847 1_555 1_555
H36A C19A 0.989 1_555 1_555
H37A C19A 0.990 1_555 1_555
C20A C19A 1.519 1_555 1_555
H38A C20A 0.980 1_555 1_555
H39A C20A 0.979 1_555 1_555
H40A C20A 0.980 1_555 1_555
C21A P4A 1.838 1_555 1_555
H41A C21A 0.991 1_555 1_555
H42A C21A 0.989 1_555 1_555
C22A C21A 1.525 1_555 1_555
H43A C22A 0.981 1_555 1_555
H44A C22A 0.979 1_555 1_555
H45A C22A 0.979 1_555 1_555
C23A P4A 1.822 1_555 1_555
H46A C23A 0.990 1_555 1_555
H47A C23A 0.990 1_555 1_555
C24A C23A 1.549 1_555 1_555
H48A C24A 0.979 1_555 1_555
H49A C24A 0.981 1_555 1_555
H50A C24A 0.978 1_555 1_555
C25A P1A 1.851 1_555 1_555
H51A C25A 0.990 1_555 1_555
H52A C25A 0.989 1_555 1_555
C26A C25A 1.532 1_555 1_555
H53A C26A 0.979 1_555 1_555
H54A C26A 0.980 1_555 1_555
H55A C26A 0.980 1_555 1_555
C27A P1A 1.803 1_555 1_555
H56A C27A 0.990 1_555 1_555
H57A C27A 0.988 1_555 1_555
C28A C27A 1.535 1_555 1_555
H58A C28A 0.979 1_555 1_555
H59A C28A 0.980 1_555 1_555
H60A C28A 0.980 1_555 1_555
C29A P1A 1.818 1_555 1_555
H61A C29A 0.990 1_555 1_555
H62A C29A 0.989 1_555 1_555
C30A C29A 1.492 1_555 1_555
H63A C30A 0.979 1_555 1_555
H64A C30A 0.980 1_555 1_555
H65A C30A 0.979 1_555 1_555
C31A P2A 1.831 1_555 1_555
H66A C31A 0.989 1_555 1_555
H67A C31A 0.990 1_555 1_555
C32A C31A 1.510 1_555 1_555
H68A C32A 0.979 1_555 1_555
H69A C32A 0.980 1_555 1_555
H70A C32A 0.980 1_555 1_555
C33A P2A 1.854 1_555 1_555
H71A C33A 0.990 1_555 1_555
H72A C33A 0.989 1_555 1_555
C34A C33A 1.537 1_555 1_555
H73A C34A 0.981 1_555 1_555
H74A C34A 0.979 1_555 1_555
H75A C34A 0.981 1_555 1_555
C35A P2A 1.826 1_555 1_555
H76A C35A 0.991 1_555 1_555
H77A C35A 0.989 1_555 1_555
C36A C35A 1.536 1_555 1_555
H78A C36A 0.980 1_555 1_555
H79A C36A 0.980 1_555 1_555
H80A C36A 0.981 1_555 1_555
Re2 Re4 2.634 1_555 1_555
Re2 Re5 2.630 1_555 1_555
Re2 Re6 2.644 1_555 1_555
Re3 Re6 2.646 1_555 1_555
Re3 Se1 2.526 1_555 1_555
Re3 Se2 2.516 1_555 1_555
Re3 Se7 2.519 1_555 1_555
Re3 Se8 2.526 1_555 1_555
Re4 Re5 2.629 1_555 1_555
Re4 Re6 2.644 1_555 1_555
Re4 Se3 2.511 1_555 1_555
Re4 Se4 2.525 1_555 1_555
Re4 Se5 2.507 1_555 1_555
Re4 Se6 2.510 1_555 1_555
Re5 Se1 2.529 1_555 1_555
Re5 Se4 2.515 1_555 1_555
Re5 Se5 2.517 1_555 1_555
Re5 Se7 2.520 1_555 1_555
Re6 Se2 2.516 1_555 1_555
Re6 Se3 2.511 1_555 1_555
Re6 Se6 2.520 1_555 1_555
Re6 Se8 2.523 1_555 1_555
C4 C5 1.379 1_555 1_555
C5 C6 1.435 1_555 1_555
Re8 Re11 2.624 1_555 1_555
Re8 Re12 2.640 1_555 1_555
Re8 Se9 2.512 1_555 1_555
Re8 Se13 2.521 1_555 1_555
Re9 Re11 2.636 1_555 1_555
Re9 Re12 2.643 1_555 1_555
Re9 Se10 2.514 1_555 1_555
Re9 Se14 2.508 1_555 1_555
Re10 Re11 2.636 1_555 1_555
Re10 Re12 2.654 1_555 1_555
Re10 Se11 2.523 1_555 1_555
Re10 Se12 2.514 1_555 1_555
Re10 Se15 2.515 1_555 1_555
Re10 Se16 2.511 1_555 1_555
Re11 Se9 2.528 1_555 1_555
Re11 Se10 2.518 1_555 1_555
Re11 Se11 2.526 1_555 1_555
Re11 Se12 2.519 1_555 1_555
Re12 Se13 2.520 1_555 1_555
Re12 Se14 2.511 1_555 1_555
Re12 Se15 2.518 1_555 1_555
Re12 Se16 2.516 1_555 1_555
C40 C41 1.399 1_555 1_555
C4A C5A 1.379 1_555 1_555
C5A C6A 1.435 1_555 1_555
Re1A Re5A 2.641 1_555 1_555
Re2A Re4A 2.634 1_555 1_555
Re2A Re5A 2.630 1_555 1_555
Re2A Re6A 2.644 1_555 1_555
Re3A Re6A 2.646 1_555 1_555
Re3A Se1A 2.526 1_555 1_555
Re3A Se2A 2.516 1_555 1_555
Re3A Se7A 2.519 1_555 1_555
Re3A Se8A 2.526 1_555 1_555
Re4A Re5A 2.629 1_555 1_555
Re4A Re6A 2.644 1_555 1_555
Re4A Se3A 2.511 1_555 1_555
Re4A Se4A 2.525 1_555 1_555
Re4A Se5A 2.507 1_555 1_555
Re4A Se6A 2.510 1_555 1_555
Re5A Se1A 2.529 1_555 1_555
Re5A Se4A 2.515 1_555 1_555
Re5A Se5A 2.517 1_555 1_555
Re5A Se7A 2.520 1_555 1_555
Re6A Se2A 2.516 1_555 1_555
Re6A Se3A 2.511 1_555 1_555
Re6A Se6A 2.520 1_555 1_555
Re6A Se8A 2.523 1_555 1_555
#END

data_CSD_CIF_MUJJEH
_audit_creation_date 2010-06-29
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD MUJJEH
_database_code_depnum_ccdc_archive 'CCDC 733652'
_chemical_formula_sum 'C51 H48 F6 N6 O13 Ru2 S2'
_chemical_formula_moiety
;
C46 H36 N6 O4 Ru2 2+,2(C1 F3 O3 S1 1-),3(C1 H4 O1)
;
_journal_coden_Cambridge 1220
_journal_volume 15
_journal_year 2009
_journal_page_first 10132
_journal_name_full 'Chem.-Eur.J. '
loop_
_publ_author_name
"D.Taher"
"M.E.Thibault"
"D.Di Mondo"
"M.Jennings"
"M.Schlaf"
_chemical_name_systematic
;
bis(μ₂-Methoxo)-dicarbonyl-bis(4'-phenyl-2,2':6',2''-terpyridyl)-di-rutheni
um bis(trifluoromethanesulfonate) methanol solvate
;
_cell_volume   1338.740
_exptl_crystal_colour 'red'
_exptl_crystal_density_diffrn 1.654
_diffrn_ambient_temperature 150
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.0436
_refine_ls_wR_factor_gt 0.0436
_symmetry_cell_setting triclinic
_symmetry_space_group_name_H-M 'P -1'
_symmetry_Int_Tables_number 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,-z
_cell_length_a 8.2532(17)
_cell_length_b 12.858(3)
_cell_length_c 14.363(3)
_cell_angle_alpha 64.38(3)
_cell_angle_beta 77.26(3)
_cell_angle_gamma 87.12(3)
_cell_formula_units_Z 1
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
F 0.64
N 0.68
O 0.68
Ru 1.46
S 1.02
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Ru1 Ru 0.56943(4) 0.94144(3) 0.11143(2)
O1 O 0.6094(3) 1.0867(2) -0.0369(2)
C1 C 0.7370(9) 1.1616(6) -0.0796(5)
H1 H 0.74940 1.19310 -0.03020
H2 H 0.71870 1.22450 -0.14540
H3 H 0.83810 1.12330 -0.09500
C2 C 0.7322(5) 0.9792(3) 0.1620(3)
O2 O 0.8346(4) 1.0039(3) 0.1926(2)
N1 N 0.7199(4) 0.8225(3) 0.0751(2)
C3 C 0.8479(5) 0.8424(4) -0.0086(3)
H4 H 0.87710 0.91970 -0.06000
C4 C 0.9376(5) 0.7545(4) -0.0220(3)
H5 H 1.02690 0.77140 -0.08180
C5 C 0.8967(5) 0.6423(4) 0.0518(4)
H6 H 0.95610 0.58070 0.04300
C6 C 0.7678(5) 0.6200(4) 0.1393(3)
H7 H 0.73860 0.54310 0.19160
C7 C 0.6823(5) 0.7108(4) 0.1495(3)
C8 C 0.5458(5) 0.6964(3) 0.2422(3)
C9 C 0.4785(5) 0.5931(3) 0.3248(3)
H8 H 0.52220 0.52230 0.32730
C10 C 0.3454(5) 0.5924(3) 0.4051(3)
C11 C 0.2871(5) 0.6995(3) 0.3976(3)
H9 H 0.19720 0.70240 0.45050
C12 C 0.3593(5) 0.8006(3) 0.3140(3)
N2 N 0.4888(4) 0.7973(3) 0.2392(2)
C13 C 0.3063(5) 0.9191(3) 0.2920(3)
N3 N 0.3875(4) 1.0044(3) 0.1981(3)
C14 C 0.3507(5) 1.1141(4) 0.1744(3)
H10 H 0.40920 1.17330 0.10980
C15 C 0.2306(6) 1.1441(4) 0.2407(4)
H11 H 0.20710 1.22290 0.22170
C16 C 0.1449(6) 1.0589(4) 0.3347(4)
H12 H 0.06070 1.07790 0.38100
C17 C 0.1843(5) 0.9447(4) 0.3606(3)
H13 H 0.12740 0.88460 0.42520
C18 C 0.2654(5) 0.4826(4) 0.4925(3)
C19 C 0.3055(6) 0.3764(4) 0.4922(4)
H14 H 0.38830 0.37380 0.43570
C20 C 0.2268(6) 0.2737(4) 0.5730(4)
H15 H 0.25560 0.20220 0.57090
C21 C 0.1076(5) 0.2757(4) 0.6558(4)
H16 H 0.05310 0.20580 0.71070
C22 C 0.0682(5) 0.3796(4) 0.6582(3)
H17 H -0.01400 0.38110 0.71550
C23 C 0.1459(5) 0.4823(4) 0.5787(3)
H18 H 0.11820 0.55310 0.58270
O3 O 0.6586(5) 0.3579(3) 0.3260(3)
O4 O 0.8523(6) 0.2822(4) 0.2202(3)
O5 O 0.8937(4) 0.2533(3) 0.3901(3)
S1 S 0.77746(16) 0.27339(10) 0.32310(9)
C24 C 0.6483(7) 0.1392(5) 0.3875(4)
F1 F 0.5431(6) 0.1369(4) 0.3329(4)
F2 F 0.7404(4) 0.0475(3) 0.4036(3)
F3 F 0.5617(4) 0.1251(3) 0.4826(3)
C25 C 1.248(4) 0.4396(11) 0.1255(13)
H19 H 1.13980 0.40650 0.13040
H20 H 1.33420 0.38540 0.12260
H21 H 1.27370 0.51250 0.06130
O6 O 1.2402(16) 0.4600(15) 0.2135(11)
H22 H 1.33120 0.49100 0.20800
C26 C 0.4951(14) 0.3795(11) 0.0113(9)
H23 H 0.43650 0.30370 0.04160
H24 H 0.54800 0.40140 -0.06320
H25 H 0.41550 0.43710 0.01630
O7 O 0.6177(15) 0.3742(10) 0.0677(9)
H26 H 0.63190 0.30490 0.10600
Ru1A Ru 0.43057(4) 1.05856(3) -0.11143(2)
O1A O 0.3906(3) 0.9133(2) 0.0369(2)
C1A C 0.2630(9) 0.8384(6) 0.0796(5)
H1A H 0.25060 0.80690 0.03020
H2A H 0.28130 0.77550 0.14540
H3A H 0.16190 0.87670 0.09500
C2A C 0.2678(5) 1.0208(3) -0.1620(3)
O2A O 0.1654(4) 0.9961(3) -0.1926(2)
N1A N 0.2801(4) 1.1775(3) -0.0751(2)
C3A C 0.1521(5) 1.1576(4) 0.0086(3)
H4A H 0.12290 1.08030 0.06000
C4A C 0.0624(5) 1.2455(4) 0.0220(3)
H5A H -0.02690 1.22860 0.08180
C5A C 0.1033(5) 1.3577(4) -0.0518(4)
H6A H 0.04390 1.41930 -0.04300
C6A C 0.2322(5) 1.3800(4) -0.1393(3)
H7A H 0.26140 1.45690 -0.19160
C7A C 0.3177(5) 1.2892(4) -0.1495(3)
C8A C 0.4542(5) 1.3036(3) -0.2422(3)
C9A C 0.5215(5) 1.4069(3) -0.3248(3)
H8A H 0.47780 1.47770 -0.32730
C10A C 0.6546(5) 1.4076(3) -0.4051(3)
C11A C 0.7129(5) 1.3005(3) -0.3976(3)
H9A H 0.80280 1.29760 -0.45050
C12A C 0.6407(5) 1.1994(3) -0.3140(3)
N2A N 0.5112(4) 1.2027(3) -0.2392(2)
C13A C 0.6937(5) 1.0809(3) -0.2920(3)
N3A N 0.6125(4) 0.9956(3) -0.1981(3)
C14A C 0.6493(5) 0.8859(4) -0.1744(3)
H10A H 0.59080 0.82670 -0.10980
C15A C 0.7694(6) 0.8559(4) -0.2407(4)
H11A H 0.79290 0.77710 -0.22170
C16A C 0.8551(6) 0.9411(4) -0.3347(4)
H12A H 0.93930 0.92210 -0.38100
C17A C 0.8157(5) 1.0553(4) -0.3606(3)
H13A H 0.87260 1.11540 -0.42520
C18A C 0.7346(5) 1.5174(4) -0.4925(3)
C19A C 0.6945(6) 1.6236(4) -0.4922(4)
H14A H 0.61170 1.62620 -0.43570
C20A C 0.7732(6) 1.7263(4) -0.5730(4)
H15A H 0.74440 1.79780 -0.57090
C21A C 0.8924(5) 1.7243(4) -0.6558(4)
H16A H 0.94690 1.79420 -0.71070
C22A C 0.9318(5) 1.6204(4) -0.6582(3)
H17A H 1.01400 1.61890 -0.71550
C23A C 0.8541(5) 1.5177(4) -0.5787(3)
H18A H 0.88180 1.44690 -0.58270
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Ru1 O1 2.109 1_555 1_555
O1 C1 1.311 1_555 1_555
C1 H1 0.981 1_555 1_555
H2 C1 0.980 1_555 1_555
H3 C1 0.979 1_555 1_555
C2 Ru1 1.835 1_555 1_555
O2 C2 1.149 1_555 1_555
N1 Ru1 2.090 1_555 1_555
C3 N1 1.352 1_555 1_555
H4 C3 0.950 1_555 1_555
C4 C3 1.380 1_555 1_555
H5 C4 0.951 1_555 1_555
C5 C4 1.374 1_555 1_555
H6 C5 0.951 1_555 1_555
C6 C5 1.387 1_555 1_555
H7 C6 0.950 1_555 1_555
C7 N1 1.368 1_555 1_555
C8 C7 1.491 1_555 1_555
C9 C8 1.379 1_555 1_555
H8 C9 0.951 1_555 1_555
C10 C9 1.404 1_555 1_555
C11 C10 1.403 1_555 1_555
H9 C11 0.950 1_555 1_555
C12 C11 1.378 1_555 1_555
N2 Ru1 1.972 1_555 1_555
C13 C12 1.480 1_555 1_555
N3 Ru1 2.094 1_555 1_555
C14 N3 1.336 1_555 1_555
H10 C14 0.950 1_555 1_555
C15 C14 1.379 1_555 1_555
H11 C15 0.950 1_555 1_555
C16 C15 1.379 1_555 1_555
H12 C16 0.951 1_555 1_555
C17 C13 1.379 1_555 1_555
H13 C17 0.950 1_555 1_555
C18 C10 1.483 1_555 1_555
C19 C18 1.390 1_555 1_555
H14 C19 0.950 1_555 1_555
C20 C19 1.393 1_555 1_555
H15 C20 0.949 1_555 1_555
C21 C20 1.375 1_555 1_555
H16 C21 0.950 1_555 1_555
C22 C21 1.372 1_555 1_555
H17 C22 0.951 1_555 1_555
C23 C18 1.401 1_555 1_555
H18 C23 0.950 1_555 1_555
O3 S1 1.435 1_555 1_555
O4 S1 1.428 1_555 1_555
O5 S1 1.442 1_555 1_555
S1 C24 1.827 1_555 1_555
C24 F1 1.301 1_555 1_555
F2 C24 1.332 1_555 1_555
F3 C24 1.333 1_555 1_555
C25 H19 0.984 1_555 1_555
H20 C25 0.978 1_555 1_555
H21 C25 0.980 1_555 1_555
O6 C25 1.386 1_555 1_555
H22 O6 0.840 1_555 1_555
C26 H23 0.980 1_555 1_555
H24 C26 0.980 1_555 1_555
H25 C26 0.981 1_555 1_555
O7 C26 1.411 1_555 1_555
H26 O7 0.839 1_555 1_555
Ru1A O1 2.131 1_555 1_555
O1A Ru1 2.131 1_555 1_555
C1A O1A 1.311 1_555 1_555
H1A C1A 0.981 1_555 1_555
H2A C1A 0.980 1_555 1_555
H3A C1A 0.979 1_555 1_555
C2A Ru1A 1.835 1_555 1_555
O2A C2A 1.149 1_555 1_555
N1A Ru1A 2.090 1_555 1_555
C3A N1A 1.352 1_555 1_555
H4A C3A 0.950 1_555 1_555
C4A C3A 1.380 1_555 1_555
H5A C4A 0.951 1_555 1_555
C5A C4A 1.374 1_555 1_555
H6A C5A 0.951 1_555 1_555
C6A C5A 1.387 1_555 1_555
H7A C6A 0.950 1_555 1_555
C7A N1A 1.368 1_555 1_555
C8A C7A 1.491 1_555 1_555
C9A C8A 1.379 1_555 1_555
H8A C9A 0.951 1_555 1_555
C10A C9A 1.404 1_555 1_555
C11A C10A 1.403 1_555 1_555
H9A C11A 0.950 1_555 1_555
C12A C11A 1.378 1_555 1_555
N2A Ru1A 1.972 1_555 1_555
C13A C12A 1.480 1_555 1_555
N3A Ru1A 2.094 1_555 1_555
C14A N3A 1.336 1_555 1_555
H10A C14A 0.950 1_555 1_555
C15A C14A 1.379 1_555 1_555
H11A C15A 0.950 1_555 1_555
C16A C15A 1.379 1_555 1_555
H12A C16A 0.951 1_555 1_555
C17A C13A 1.379 1_555 1_555
H13A C17A 0.950 1_555 1_555
C18A C10A 1.483 1_555 1_555
C19A C18A 1.390 1_555 1_555
H14A C19A 0.950 1_555 1_555
C20A C19A 1.393 1_555 1_555
H15A C20A 0.949 1_555 1_555
C21A C20A 1.375 1_555 1_555
H16A C21A 0.950 1_555 1_555
C22A C21A 1.372 1_555 1_555
H17A C22A 0.951 1_555 1_555
C23A C18A 1.401 1_555 1_555
H18A C23A 0.950 1_555 1_555
C6 C7 1.379 1_555 1_555
C8 N2 1.344 1_555 1_555
C12 N2 1.352 1_555 1_555
C13 N3 1.366 1_555 1_555
C16 C17 1.390 1_555 1_555
C22 C23 1.385 1_555 1_555
Ru1A O1A 2.109 1_555 1_555
C6A C7A 1.379 1_555 1_555
C8A N2A 1.344 1_555 1_555
C12A N2A 1.352 1_555 1_555
C13A N3A 1.366 1_555 1_555
C16A C17A 1.390 1_555 1_555
C22A C23A 1.385 1_555 1_555
#END

data_CSD_CIF_MUNNIS
_audit_creation_date 2003-02-20
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD MUNNIS
_database_code_depnum_ccdc_archive 'CCDC 186964'
_chemical_formula_sum 'C24 H60 B8 Er1 K1 O2 Si4'
_chemical_formula_moiety
;
C24 H60 B8 Er1 K1 O2 Si4
;
_journal_coden_Cambridge 579
_journal_volume 21
_journal_year 2002
_journal_page_first 5149
_journal_name_full 'Organometallics '
loop_
_publ_author_name
"Jianhui Wang"
"Shoujian Li"
"Chong Zheng"
"J.A.Maguire"
"N.S.Hosmane"
_chemical_name_systematic
;
bis(μ₂-η⁵-2,4-bis(Trimethylsilyl)-2,4-dicarba-nido-hexaborane-H,H')-bis(
tetrahydrofuran)-erbium-potassium
;
_chemical_melting_point 523.15
_cell_volume   2001.118
_exptl_crystal_colour 'yellow'
_exptl_crystal_density_diffrn 1.304
_exptl_special_details
;
Melts above 523.15K

;
_diffrn_ambient_temperature 173
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.0179
_refine_ls_wR_factor_gt 0.0179
_symmetry_cell_setting triclinic
_symmetry_space_group_name_H-M 'P -1'
_symmetry_Int_Tables_number 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,-z
_cell_length_a 11.5566(18)
_cell_length_b 12.587(2)
_cell_length_c 14.955(2)
_cell_angle_alpha 105.006(2)
_cell_angle_beta 92.473(3)
_cell_angle_gamma 106.286(3)
_cell_formula_units_Z 2
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
B 0.72
Er 1.73
K 2.33
O 0.68
Si 1.20
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Er1 Er 0.524215(8) 0.474009(8) 0.121823(6)
K1 K 0.52223(5) 0.18557(5) 0.27836(4)
Si1 Si 0.85665(6) 0.63529(7) 0.28269(5)
Si2 Si 0.35752(6) 0.59283(6) 0.36102(5)
Si3 Si 0.67045(6) 0.21447(6) -0.02381(5)
Si4 Si 0.18291(6) 0.23985(6) 0.05979(5)
C1 C 0.6906(2) 0.5661(2) 0.26700(15)
B1 B 0.5959(2) 0.6345(2) 0.28546(18)
H1 H 0.61220 0.72940 0.29770
C2 C 0.4763(2) 0.5442(2) 0.29677(15)
B2 B 0.4900(2) 0.4197(2) 0.28141(18)
H2 H 0.40010 0.36600 0.29340
B3 B 0.6337(2) 0.4343(2) 0.26148(18)
H3 H 0.71090 0.39680 0.25070
B4 B 0.6058(2) 0.5397(2) 0.35385(18)
H4 H 0.63450 0.55970 0.43040
C3 C 0.5492(2) 0.28522(19) 0.00180(15)
B5 B 0.4457(2) 0.2459(2) 0.06124(18)
H5 H 0.44290 0.18670 0.10610
C4 C 0.3417(2) 0.29297(19) 0.03402(15)
B6 B 0.3765(2) 0.3635(2) -0.03867(17)
H6 H 0.28980 0.37470 -0.06490
B7 B 0.5153(2) 0.3588(2) -0.05959(17)
H7 H 0.58540 0.36490 -0.10900
B8 B 0.4048(2) 0.2288(2) -0.05841(18)
H8 H 0.36390 0.14820 -0.11700
O1 O 0.3405(3) 0.0855(2) 0.35855(19)
C5 C 0.2433(5) 0.1331(7) 0.3948(4)
H9 H 0.17570 0.11480 0.34480
H10 H 0.27480 0.21780 0.42180
C6 C 0.2028(7) 0.0749(9) 0.4678(5)
H11 H 0.22710 0.13110 0.53050
H12 H 0.11330 0.04150 0.45840
C7 C 0.2595(11) -0.0147(7) 0.4604(7)
H13 H 0.30840 -0.00320 0.52000
H14 H 0.19740 -0.09140 0.44410
C8 C 0.3342(12) -0.0062(5) 0.3891(6)
H15 H 0.41710 -0.00230 0.41260
H16 H 0.30260 -0.07680 0.33600
O2 O 0.72692(19) 0.15199(19) 0.33648(15)
C9 C 0.7645(3) 0.0537(3) 0.2912(3)
H17 H 0.73810 0.02940 0.22320
H18 H 0.72860 -0.01180 0.31650
C10 C 0.9000(4) 0.0905(4) 0.3099(5)
H19 H 0.92670 0.06510 0.36260
H20 H 0.93560 0.05810 0.25410
C11 C 0.9360(4) 0.2176(4) 0.3336(4)
H21 H 0.94760 0.24400 0.27680
H22 H 1.01210 0.25280 0.37730
C12 C 0.8325(3) 0.2472(3) 0.3780(3)
H23 H 0.84540 0.25910 0.44620
H24 H 0.82370 0.31880 0.36660
C13 C 0.9275(3) 0.6240(4) 0.3929(3)
H25 H 1.01540 0.66090 0.40020
H26 H 0.91100 0.54250 0.39050
H27 H 0.89320 0.66270 0.44600
C14 C 0.9245(3) 0.5627(4) 0.1830(3)
H28 H 1.01260 0.59970 0.19170
H29 H 0.88910 0.56930 0.12470
H30 H 0.90760 0.48110 0.18010
C15 C 0.8935(3) 0.7907(3) 0.2866(3)
H31 H 0.98190 0.82540 0.29490
H32 H 0.85920 0.83100 0.33880
H33 H 0.85880 0.79720 0.22800
C16 C 0.2300(3) 0.4707(3) 0.3747(2)
H34 H 0.17040 0.50120 0.40880
H35 H 0.26190 0.42670 0.40950
H36 H 0.19090 0.42000 0.31300
C17 C 0.4257(3) 0.6864(3) 0.4812(2)
H37 H 0.36290 0.71200 0.51470
H38 H 0.49060 0.75390 0.47700
H39 H 0.45950 0.64250 0.51490
C18 C 0.2927(3) 0.6784(3) 0.2986(2)
H40 H 0.23040 0.70380 0.33290
H41 H 0.25620 0.63020 0.23560
H42 H 0.35750 0.74590 0.29470
C19 C 0.6112(3) 0.0866(3) -0.1292(2)
H43 H 0.67390 0.04830 -0.14370
H44 H 0.58970 0.11240 -0.18240
H45 H 0.53890 0.03240 -0.11650
C20 C 0.7122(3) 0.1613(3) 0.0749(2)
H46 H 0.77600 0.12480 0.05920
H47 H 0.64050 0.10480 0.08600
H48 H 0.74180 0.22640 0.13140
C21 C 0.8098(2) 0.3143(3) -0.0482(2)
H49 H 0.87160 0.27450 -0.06130
H50 H 0.84100 0.38190 0.00620
H51 H 0.79020 0.33900 -0.10240
C22 C 0.1244(3) 0.3655(3) 0.1014(2)
H52 H 0.04090 0.33850 0.11520
H53 H 0.12590 0.40510 0.05280
H54 H 0.17580 0.41910 0.15800
C23 C 0.0822(3) 0.1375(3) -0.0466(2)
H55 H -0.00060 0.11080 -0.03130
H56 H 0.11250 0.07120 -0.06920
H57 H 0.08190 0.17670 -0.09530
C24 C 0.1784(3) 0.1635(3) 0.1517(2)
H58 H 0.09440 0.13590 0.16450
H59 H 0.22870 0.21670 0.20890
H60 H 0.20970 0.09770 0.13010
Er1A Er 0.475785(8) 0.525991(8) -0.121823(6)
C1A C 0.3094(2) 0.4339(2) -0.26700(15)
Si1A Si 0.14335(6) 0.36471(7) -0.28269(5)
C13A C 0.0725(3) 0.3760(4) -0.3929(3)
H25A H -0.01540 0.33910 -0.40020
H26A H 0.08900 0.45750 -0.39050
H27A H 0.10680 0.33730 -0.44600
C14A C 0.0755(3) 0.4373(4) -0.1830(3)
H28A H -0.01260 0.40030 -0.19170
H29A H 0.11090 0.43070 -0.12470
H30A H 0.09240 0.51890 -0.18010
C15A C 0.1065(3) 0.2093(3) -0.2866(3)
H31A H 0.01810 0.17460 -0.29490
H32A H 0.14080 0.16900 -0.33880
H33A H 0.14120 0.20280 -0.22800
B1A B 0.4041(2) 0.3655(2) -0.28546(18)
C2A C 0.5237(2) 0.4558(2) -0.29677(15)
Si2A Si 0.64248(6) 0.40717(6) -0.36102(5)
C16A C 0.7700(3) 0.5293(3) -0.3747(2)
H34A H 0.82960 0.49880 -0.40880
H35A H 0.73810 0.57330 -0.40950
H36A H 0.80910 0.58000 -0.31300
C17A C 0.5743(3) 0.3136(3) -0.4812(2)
H37A H 0.63710 0.28800 -0.51470
H38A H 0.50940 0.24610 -0.47700
H39A H 0.54050 0.35750 -0.51490
C18A C 0.7073(3) 0.3216(3) -0.2986(2)
H40A H 0.76960 0.29620 -0.33290
H41A H 0.74380 0.36980 -0.23560
H42A H 0.64250 0.25410 -0.29470
H1A H 0.38780 0.27060 -0.29770
B4A B 0.3942(2) 0.4603(2) -0.35385(18)
B3A B 0.3663(2) 0.5657(2) -0.26148(18)
B2A B 0.5100(2) 0.5803(2) -0.28141(18)
K1A K 0.47777(5) 0.81443(5) -0.27836(4)
H2A H 0.59990 0.63400 -0.29340
H5A H 0.55710 0.81330 -0.10610
B5A B 0.5543(2) 0.7541(2) -0.06124(18)
C3A C 0.4508(2) 0.71478(19) -0.00180(15)
Si3A Si 0.32955(6) 0.78553(6) 0.02381(5)
C19A C 0.3888(3) 0.9134(3) 0.1292(2)
H43A H 0.32610 0.95170 0.14370
H44A H 0.41030 0.88760 0.18240
H45A H 0.46110 0.96760 0.11650
C20A C 0.2878(3) 0.8387(3) -0.0749(2)
H46A H 0.22400 0.87520 -0.05920
H47A H 0.35950 0.89520 -0.08600
H48A H 0.25820 0.77360 -0.13140
C21A C 0.1902(2) 0.6857(3) 0.0482(2)
H49A H 0.12840 0.72550 0.06130
H50A H 0.15900 0.61810 -0.00620
H51A H 0.20980 0.66100 0.10240
C4A C 0.6583(2) 0.70703(19) -0.03402(15)
B6A B 0.6235(2) 0.6365(2) 0.03867(17)
B7A B 0.4847(2) 0.6412(2) 0.05959(17)
B8A B 0.5952(2) 0.7712(2) 0.05841(18)
Si4A Si 0.81709(6) 0.76015(6) -0.05979(5)
C22A C 0.8756(3) 0.6345(3) -0.1014(2)
H52A H 0.95910 0.66150 -0.11520
H53A H 0.87410 0.59490 -0.05280
H54A H 0.82420 0.58090 -0.15800
C23A C 0.9178(3) 0.8625(3) 0.0466(2)
H55A H 1.00060 0.88920 0.03130
H56A H 0.88750 0.92880 0.06920
H57A H 0.91810 0.82330 0.09530
C24A C 0.8216(3) 0.8365(3) -0.1517(2)
H58A H 0.90560 0.86410 -0.16450
H59A H 0.77130 0.78330 -0.20890
H60A H 0.79030 0.90230 -0.13010
H6A H 0.71020 0.62530 0.06490
H7A H 0.41460 0.63510 0.10900
H8A H 0.63610 0.85180 0.11700
O1A O 0.6595(3) 0.9145(2) -0.35855(19)
C5A C 0.7567(5) 0.8669(7) -0.3948(4)
H9A H 0.82430 0.88520 -0.34480
H10A H 0.72520 0.78220 -0.42180
C6A C 0.7972(7) 0.9251(9) -0.4678(5)
H11A H 0.77290 0.86890 -0.53050
H12A H 0.88670 0.95850 -0.45840
C7A C 0.7405(11) 1.0147(7) -0.4604(7)
H13A H 0.69160 1.00320 -0.52000
H14A H 0.80260 1.09140 -0.44410
C8A C 0.6658(12) 1.0062(5) -0.3891(6)
H15A H 0.58290 1.00230 -0.41260
H16A H 0.69740 1.07680 -0.33600
O2A O 0.27308(19) 0.84801(19) -0.33648(15)
C9A C 0.2355(3) 0.9463(3) -0.2912(3)
H17A H 0.26190 0.97060 -0.22320
H18A H 0.27140 1.01180 -0.31650
C10A C 0.1000(4) 0.9095(4) -0.3099(5)
H19A H 0.07330 0.93490 -0.36260
H20A H 0.06440 0.94190 -0.25410
C11A C 0.0640(4) 0.7824(4) -0.3336(4)
H21A H 0.05240 0.75600 -0.27680
H22A H -0.01210 0.74720 -0.37730
C12A C 0.1675(3) 0.7528(3) -0.3780(3)
H23A H 0.15460 0.74090 -0.44620
H24A H 0.17630 0.68120 -0.36660
H3A H 0.28910 0.60320 -0.25070
H4A H 0.36550 0.44030 -0.43040
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Er1 C1 2.616 1_555 1_555
K1 H2 2.960 1_555 1_555
Si1 C1 1.848 1_555 1_555
Si2 C2 1.861 1_555 1_555
Si3 C3 1.864 1_555 1_555
Si4 C4 1.863 1_555 1_555
C1 B1 1.564 1_555 1_555
B1 Er1 2.661 1_555 1_555
H1 B1 1.120 1_555 1_555
C2 Er1 2.671 1_555 1_555
B2 Er1 2.664 1_555 1_555
H2 B2 1.120 1_555 1_555
B3 Er1 2.623 1_555 1_555
H3 B3 1.120 1_555 1_555
B4 C1 1.705 1_555 1_555
H4 B4 1.120 1_555 1_555
C3 Er1 2.678 1_555 1_555
B5 Er1 2.647 1_555 1_555
H5 K1 2.702 1_555 1_555
C4 Er1 2.623 1_555 1_555
B6 Er1 2.682 1_555 1_555
H6 B6 1.119 1_555 1_555
B7 Er1 2.707 1_555 1_555
H7 B7 1.120 1_555 1_555
B8 C3 1.725 1_555 1_555
H8 B8 1.120 1_555 1_555
O1 K1 2.637 1_555 1_555
C5 O1 1.475 1_555 1_555
H9 C5 0.991 1_555 1_555
H10 C5 0.989 1_555 1_555
C6 C5 1.488 1_555 1_555
H11 C6 0.990 1_555 1_555
H12 C6 0.990 1_555 1_555
C7 C6 1.439 1_555 1_555
H13 C7 0.989 1_555 1_555
H14 C7 0.990 1_555 1_555
C8 O1 1.332 1_555 1_555
H15 C8 0.990 1_555 1_555
H16 C8 0.991 1_555 1_555
O2 K1 2.665 1_555 1_555
C9 O2 1.439 1_555 1_555
H17 C9 0.990 1_555 1_555
H18 C9 0.989 1_555 1_555
C10 C9 1.494 1_555 1_555
H19 C10 0.992 1_555 1_555
H20 C10 0.990 1_555 1_555
C11 C10 1.476 1_555 1_555
H21 C11 0.990 1_555 1_555
H22 C11 0.989 1_555 1_555
C12 O2 1.428 1_555 1_555
H23 C12 0.990 1_555 1_555
H24 C12 0.991 1_555 1_555
C13 Si1 1.865 1_555 1_555
H25 C13 0.979 1_555 1_555
H26 C13 0.980 1_555 1_555
H27 C13 0.980 1_555 1_555
C14 Si1 1.863 1_555 1_555
H28 C14 0.981 1_555 1_555
H29 C14 0.980 1_555 1_555
H30 C14 0.979 1_555 1_555
C15 Si1 1.866 1_555 1_555
H31 C15 0.980 1_555 1_555
H32 C15 0.979 1_555 1_555
H33 C15 0.980 1_555 1_555
C16 Si2 1.870 1_555 1_555
H34 C16 0.979 1_555 1_555
H35 C16 0.980 1_555 1_555
H36 C16 0.980 1_555 1_555
C17 Si2 1.871 1_555 1_555
H37 C17 0.980 1_555 1_555
H38 C17 0.981 1_555 1_555
H39 C17 0.980 1_555 1_555
C18 Si2 1.872 1_555 1_555
H40 C18 0.980 1_555 1_555
H41 C18 0.980 1_555 1_555
H42 C18 0.979 1_555 1_555
C19 Si3 1.876 1_555 1_555
H43 C19 0.980 1_555 1_555
H44 C19 0.981 1_555 1_555
H45 C19 0.980 1_555 1_555
C20 Si3 1.868 1_555 1_555
H46 C20 0.979 1_555 1_555
H47 C20 0.981 1_555 1_555
H48 C20 0.981 1_555 1_555
C21 Si3 1.860 1_555 1_555
H49 C21 0.980 1_555 1_555
H50 C21 0.980 1_555 1_555
H51 C21 0.979 1_555 1_555
C22 Si4 1.863 1_555 1_555
H52 C22 0.979 1_555 1_555
H53 C22 0.980 1_555 1_555
H54 C22 0.980 1_555 1_555
C23 Si4 1.866 1_555 1_555
H55 C23 0.979 1_555 1_555
H56 C23 0.980 1_555 1_555
H57 C23 0.980 1_555 1_555
C24 Si4 1.865 1_555 1_555
H58 C24 0.980 1_555 1_555
H59 C24 0.980 1_555 1_555
H60 C24 0.980 1_555 1_555
Er1A C1A 2.616 1_555 1_555
C1A Si1A 1.848 1_555 1_555
Si1A C13A 1.865 1_555 1_555
C13A H25A 0.979 1_555 1_555
H26A C13A 0.980 1_555 1_555
H27A C13A 0.980 1_555 1_555
C14A Si1A 1.863 1_555 1_555
H28A C14A 0.981 1_555 1_555
H29A C14A 0.980 1_555 1_555
H30A C14A 0.979 1_555 1_555
C15A Si1A 1.866 1_555 1_555
H31A C15A 0.980 1_555 1_555
H32A C15A 0.979 1_555 1_555
H33A C15A 0.980 1_555 1_555
B1A Er1A 2.661 1_555 1_555
C2A Er1A 2.671 1_555 1_555
Si2A C2A 1.861 1_555 1_555
C16A Si2A 1.870 1_555 1_555
H34A C16A 0.979 1_555 1_555
H35A C16A 0.980 1_555 1_555
H36A C16A 0.980 1_555 1_555
C17A Si2A 1.871 1_555 1_555
H37A C17A 0.980 1_555 1_555
H38A C17A 0.981 1_555 1_555
H39A C17A 0.980 1_555 1_555
C18A Si2A 1.872 1_555 1_555
H40A C18A 0.980 1_555 1_555
H41A C18A 0.980 1_555 1_555
H42A C18A 0.979 1_555 1_555
H1A B1A 1.120 1_555 1_555
B4A C1A 1.705 1_555 1_555
B3A Er1A 2.623 1_555 1_555
B2A Er1A 2.664 1_555 1_555
K1A H2A 2.960 1_555 1_555
H2A B2A 1.120 1_555 1_555
H5A K1A 2.702 1_555 1_555
B5A Er1A 2.647 1_555 1_555
C3A Er1A 2.678 1_555 1_555
Si3A C3A 1.864 1_555 1_555
C19A Si3A 1.876 1_555 1_555
H43A C19A 0.980 1_555 1_555
H44A C19A 0.981 1_555 1_555
H45A C19A 0.980 1_555 1_555
C20A Si3A 1.868 1_555 1_555
H46A C20A 0.979 1_555 1_555
H47A C20A 0.981 1_555 1_555
H48A C20A 0.981 1_555 1_555
C21A Si3A 1.860 1_555 1_555
H49A C21A 0.980 1_555 1_555
H50A C21A 0.980 1_555 1_555
H51A C21A 0.979 1_555 1_555
C4A Er1A 2.623 1_555 1_555
B6A Er1A 2.682 1_555 1_555
B7A Er1A 2.707 1_555 1_555
B8A B5A 1.773 1_555 1_555
Si4A C4A 1.863 1_555 1_555
C22A Si4A 1.863 1_555 1_555
H52A C22A 0.979 1_555 1_555
H53A C22A 0.980 1_555 1_555
H54A C22A 0.980 1_555 1_555
C23A Si4A 1.866 1_555 1_555
H55A C23A 0.979 1_555 1_555
H56A C23A 0.980 1_555 1_555
H57A C23A 0.980 1_555 1_555
C24A Si4A 1.865 1_555 1_555
H58A C24A 0.980 1_555 1_555
H59A C24A 0.980 1_555 1_555
H60A C24A 0.980 1_555 1_555
H6A B6A 1.119 1_555 1_555
H7A B7A 1.120 1_555 1_555
H8A B8A 1.120 1_555 1_555
O1A K1A 2.637 1_555 1_555
C5A O1A 1.475 1_555 1_555
H9A C5A 0.991 1_555 1_555
H10A C5A 0.989 1_555 1_555
C6A C5A 1.488 1_555 1_555
H11A C6A 0.990 1_555 1_555
H12A C6A 0.990 1_555 1_555
C7A C6A 1.439 1_555 1_555
H13A C7A 0.989 1_555 1_555
H14A C7A 0.990 1_555 1_555
C8A O1A 1.332 1_555 1_555
H15A C8A 0.990 1_555 1_555
H16A C8A 0.991 1_555 1_555
O2A K1A 2.665 1_555 1_555
C9A O2A 1.439 1_555 1_555
H17A C9A 0.990 1_555 1_555
H18A C9A 0.989 1_555 1_555
C10A C9A 1.494 1_555 1_555
H19A C10A 0.992 1_555 1_555
H20A C10A 0.990 1_555 1_555
C11A C10A 1.476 1_555 1_555
H21A C11A 0.990 1_555 1_555
H22A C11A 0.989 1_555 1_555
C12A O2A 1.428 1_555 1_555
H23A C12A 0.990 1_555 1_555
H24A C12A 0.991 1_555 1_555
H3A B3A 1.120 1_555 1_555
H4A B4A 1.120 1_555 1_555
C1 B3 1.582 1_555 1_555
B1 B4 1.784 1_555 1_555
B1 C2 1.571 1_555 1_555
C2 B2 1.578 1_555 1_555
C2 B4 1.713 1_555 1_555
B2 B4 1.772 1_555 1_555
B2 B3 1.667 1_555 1_555
B3 B4 1.761 1_555 1_555
C3 B5 1.566 1_555 1_555
C3 B7 1.571 1_555 1_555
B5 H5 1.120 1_555 1_555
B5 C4 1.563 1_555 1_555
B5 B8 1.773 1_555 1_555
C4 B8 1.713 1_555 1_555
C4 B6 1.571 1_555 1_555
B6 B7 1.662 1_555 1_555
B6 B8 1.769 1_555 1_555
B7 B8 1.776 1_555 1_555
C7 C8 1.407 1_555 1_555
C11 C12 1.483 1_555 1_555
C1A B1A 1.564 1_555 1_555
C1A B3A 1.582 1_555 1_555
B1A B4A 1.784 1_555 1_555
B1A C2A 1.571 1_555 1_555
C2A B2A 1.578 1_555 1_555
C2A B4A 1.713 1_555 1_555
B4A B2A 1.772 1_555 1_555
B4A B3A 1.761 1_555 1_555
B3A B2A 1.667 1_555 1_555
H5A B5A 1.120 1_555 1_555
B5A C4A 1.563 1_555 1_555
B5A C3A 1.566 1_555 1_555
C3A B8A 1.725 1_555 1_555
C3A B7A 1.571 1_555 1_555
C4A B8A 1.713 1_555 1_555
C4A B6A 1.571 1_555 1_555
B6A B7A 1.662 1_555 1_555
B6A B8A 1.769 1_555 1_555
B7A B8A 1.776 1_555 1_555
C7A C8A 1.407 1_555 1_555
C11A C12A 1.483 1_555 1_555
#END

data_CSD_CIF_MUSCIM
_audit_creation_date 2003-04-15
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD MUSCIM
_database_code_depnum_ccdc_archive 'CCDC 190299'
_chemical_formula_sum 'C5 H6 O1 Se2'
_chemical_formula_moiety
;
C5 H6 O1 Se2
;
_journal_coden_Cambridge 1291
_journal_year 2003
_journal_page_first 151
_journal_name_full 'Eur.J.Org.Chem. '
loop_
_publ_author_name
"D.B.Werz"
"R.Gleiter"
"F.Rominger"
_chemical_name_systematic
;
bis(Methylseleno)cyclopropenone
;
_chemical_melting_point 398.15
_cell_volume    692.779
_exptl_crystal_colour 'colorless'
_exptl_crystal_density_diffrn 2.301
_exptl_special_details
;
Melts with decomposition.
isomorphous with the tellurium analogue

;
_exptl_crystal_description 'polyhedron'
_diffrn_ambient_temperature 200
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.0363
_refine_ls_wR_factor_gt 0.0363
_symmetry_cell_setting orthorhombic
_symmetry_space_group_name_H-M 'P n m a'
_symmetry_Int_Tables_number 62
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2+x,y,1/2-z
3 x,1/2-y,z
4 1/2-x,1/2+y,1/2+z
5 -x,-y,-z
6 -1/2-x,-y,-1/2+z
7 -x,-1/2+y,-z
8 -1/2+x,-1/2-y,-1/2-z
_cell_length_a 10.5120(5)
_cell_length_b 6.8641(1)
_cell_length_c 9.6012(4)
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
O 0.68
Se 1.22
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Se1 Se 0.37034(4) 0.25000 0.27576(5)
Se2 Se 0.38387(5) 0.25000 0.72918(5)
C1 C 0.4965(4) 0.25000 0.1292(5)
H1 H 0.45390 0.25000 0.03850
H2 H 0.54980 0.13340 0.13750
H3 H 0.54980 0.36660 0.13750
C2 C 0.2209(4) 0.25000 0.6328(5)
H4 H 0.15180 0.25000 0.70130
H5 H 0.21450 0.13340 0.57430
H6 H 0.21450 0.36660 0.57430
C3 C 0.4799(4) 0.25000 0.4267(5)
O1 O 0.7161(4) 0.25000 0.4950(3)
C4 C 0.6000(5) 0.25000 0.4967(4)
C5 C 0.4834(4) 0.25000 0.5691(5)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Se1 C1 1.934 1_555 1_555
Se2 C2 1.947 1_555 1_555
C1 H1 0.979 1_555 1_555
H2 C1 0.980 1_555 1_555
H3 C1 0.980 1_555 1_555
C2 H4 0.980 1_555 1_555
H5 C2 0.980 1_555 1_555
H6 C2 0.980 1_555 1_555
C3 Se1 1.851 1_555 1_555
O1 C4 1.221 1_555 1_555
C4 C3 1.430 1_555 1_555
C5 Se2 1.859 1_555 1_555
C3 C5 1.368 1_555 1_555
C4 C5 1.409 1_555 1_555
#END

data_CSD_CIF_MUSPOF
_audit_creation_date 2003-04-15
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD MUSPOF
_database_code_depnum_ccdc_archive 'CCDC 203840'
_chemical_formula_sum 'C96.5 H91 B2 N12 O7 Zn2'
_chemical_formula_moiety
;
C46 H40 N12 O4 Zn2 2+,2(C24 H20 B1 1-),2.5(C1 H4 O1),0.5(H2 O1)
;
_journal_coden_Cambridge 1295
_journal_volume 6
_journal_year 2003
_journal_page_first 43
_journal_name_full 'Inorg.Chem.Commun. '
loop_
_publ_author_name
"D.A.McMorran"
"P.J.Steel"
_chemical_name_systematic
;
(μ₂-1,2,4,5-tetrakis(3-(2-Pyridyl)pyrazol-1-ylmethyl)benzene)-bis(acetato)-
di-zinc bis(tetraphenylborate) methanol solvate hemihydrate
;
_chemical_melting_point 578.15
_cell_volume   2167.480
_exptl_crystal_density_diffrn 1.29
_exptl_special_details
;
Melts with decomposition.

;
_diffrn_ambient_temperature 168
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.0319
_refine_ls_wR_factor_gt 0.0319
_symmetry_cell_setting triclinic
_symmetry_space_group_name_H-M 'P -1'
_symmetry_Int_Tables_number 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,-z
_cell_length_a 10.229(3)
_cell_length_b 14.538(4)
_cell_length_c 14.703(4)
_cell_angle_alpha 95.044(4)
_cell_angle_beta 95.333(4)
_cell_angle_gamma 91.339(4)
_cell_formula_units_Z 1
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
B 0.83
N 0.68
O 0.68
Zn 1.42
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Zn1 Zn 0.52776(2) 0.706026(15) 0.712604(15)
C1 C 0.44892(17) 0.95765(12) 0.91244(12)
C2 C 0.58190(17) 0.94835(12) 0.94314(12)
C3 C 0.37193(17) 1.00899(12) 0.97072(12)
H1 H 0.28200 1.01530 0.95030
C4 C 0.37910(18) 0.91008(13) 0.82424(13)
H2 H 0.37090 0.84310 0.83110
H3 H 0.28910 0.93370 0.81620
N1 N 0.44356(15) 0.92244(10) 0.74068(10)
N2 N 0.50137(15) 0.84991(10) 0.69802(10)
C5 C 0.56239(18) 0.88398(13) 0.63073(12)
C6 C 0.5424(2) 0.97903(13) 0.62952(14)
H4 H 0.57440 1.01950 0.58870
C7 C 0.4664(2) 1.00087(13) 0.70048(14)
H5 H 0.43550 1.06030 0.71810
N3 N 0.63591(15) 0.73099(11) 0.60011(11)
C8 C 0.63671(18) 0.81873(13) 0.57494(13)
C9 C 0.7035(2) 0.84368(15) 0.50208(14)
H6 H 0.70390 0.90560 0.48610
C10 C 0.7694(2) 0.77625(17) 0.45325(15)
H7 H 0.81520 0.79140 0.40300
C11 C 0.7676(2) 0.68677(17) 0.47862(16)
H8 H 0.81150 0.63970 0.44570
C12 C 0.7012(2) 0.66689(15) 0.55232(14)
H9 H 0.70160 0.60560 0.57000
C13 C 0.68071(17) 0.89831(12) 0.88713(13)
H10 H 0.65410 0.90250 0.82120
H11 H 0.76780 0.93000 0.90180
N4 N 0.69297(15) 0.79994(11) 0.90370(11)
N5 N 0.65387(15) 0.73036(10) 0.83801(10)
C14 C 0.6929(2) 0.65237(14) 0.87330(14)
C15 C 0.7574(3) 0.67196(16) 0.96100(16)
H12 H 0.79430 0.62930 1.00070
C16 C 0.7560(2) 0.76606(15) 0.97734(15)
H13 H 0.79320 0.80140 1.03140
N6 N 0.59110(16) 0.57043(11) 0.73614(11)
C17 C 0.6632(2) 0.56374(14) 0.81685(14)
C18 C 0.7048(3) 0.47908(15) 0.84413(17)
H14 H 0.75500 0.47580 0.90140
C19 C 0.6718(3) 0.39942(15) 0.78661(17)
H15 H 0.69950 0.34090 0.80380
C20 C 0.5985(2) 0.40649(14) 0.70422(15)
H16 H 0.57510 0.35290 0.66360
C21 C 0.5592(2) 0.49265(13) 0.68134(14)
H17 H 0.50780 0.49700 0.62470
O1 O 0.34823(15) 0.68711(10) 0.77687(11)
O2 O 0.34959(14) 0.64846(10) 0.62939(10)
C22 C 0.2892(2) 0.65614(14) 0.70112(17)
C23 C 0.1454(2) 0.62979(18) 0.69437(19)
H18 H 0.11930 0.62190 0.75580
H19 H 0.12900 0.57170 0.65540
H20 H 0.09430 0.67860 0.66760
B1 B 0.9328(2) 1.13575(15) 0.76546(15)
C24 C 0.84494(18) 1.17977(12) 0.84637(13)
C25 C 0.8905(2) 1.24838(14) 0.91610(13)
H21 H 0.97760 1.27280 0.91670
C26 C 0.8138(2) 1.28248(15) 0.98481(15)
H22 H 0.84950 1.32870 1.03070
C27 C 0.6862(2) 1.24917(15) 0.98618(15)
H23 H 0.63270 1.27270 1.03180
C28 C 0.6386(2) 1.18032(15) 0.91905(15)
H24 H 0.55150 1.15610 0.91910
C29 C 0.71642(19) 1.14612(13) 0.85163(14)
H25 H 0.68110 1.09820 0.80750
C30 C 0.86284(18) 1.14249(13) 0.66023(13)
C31 C 0.74429(19) 1.18380(13) 0.63708(14)
H26 H 0.69410 1.20700 0.68480
C32 C 0.6964(2) 1.19227(14) 0.54574(15)
H27 H 0.61560 1.22160 0.53290
C33 C 0.7653(2) 1.15847(15) 0.47419(15)
H28 H 0.73250 1.16420 0.41240
C34 C 0.8829(2) 1.11608(15) 0.49412(15)
H29 H 0.93160 1.09200 0.44600
C35 C 0.9294(2) 1.10898(15) 0.58513(14)
H30 H 1.01060 1.07990 0.59730
C36 C 0.95740(17) 1.02666(13) 0.78497(13)
C37 C 1.01802(18) 1.00473(13) 0.86994(13)
H31 H 1.04580 1.05390 0.91490
C38 C 1.03931(18) 0.91419(14) 0.89141(14)
H32 H 1.08150 0.90310 0.94960
C39 C 0.9987(2) 0.84039(14) 0.82765(15)
H33 H 1.01330 0.77860 0.84140
C40 C 0.9362(2) 0.85880(14) 0.74335(15)
H34 H 0.90680 0.80910 0.69930
C41 C 0.91644(19) 0.94967(13) 0.72305(13)
H35 H 0.87350 0.96010 0.66490
C42 C 1.07058(19) 1.19736(13) 0.76962(13)
C43 C 1.19722(19) 1.16512(15) 0.78401(14)
H36 H 1.20850 1.10120 0.79000
C44 C 1.3084(2) 1.22412(17) 0.78991(16)
H37 H 1.39330 1.19960 0.79980
C45 C 1.2962(2) 1.31724(18) 0.78151(17)
H38 H 1.37200 1.35720 0.78730
C46 C 1.1730(2) 1.35167(16) 0.76461(17)
H39 H 1.16310 1.41550 0.75750
C47 C 1.0635(2) 1.29284(14) 0.75806(15)
H40 H 0.97950 1.31780 0.74520
C48 C 0.1220(3) 0.5806(2) 0.4314(2)
H41 H 0.04480 0.57540 0.46570
H42 H 0.10380 0.54750 0.37040
H43 H 0.14210 0.64590 0.42520
O3 O 0.2293(2) 0.54207(13) 0.47841(14)
H44 H 0.269(3) 0.583(2) 0.526(2)
C49 C 0.4357(19) 0.5174(14) 0.9535(15)
H45 H 0.50830 0.52010 0.91680
H46 H 0.45100 0.56130 1.00630
H47 H 0.42700 0.45640 0.97290
O4 O 0.3180(15) 0.5372(8) 0.899(1)
H48 H 0.20990 0.54010 0.92290
O5 O 0.054(3) 0.4945(13) 0.9268(15)
H49? H -0.00600 0.49010 0.98730
H50 H 0.13740 0.49010 0.95490
C3A C 0.62807(17) 0.99101(12) 1.02928(12)
C1A C 0.55108(17) 1.04235(12) 1.08756(12)
C2A C 0.41810(17) 1.05165(12) 1.05686(12)
C13A C 0.31929(17) 1.10169(12) 1.11287(13)
H10A H 0.34590 1.09750 1.17880
H11A H 0.23220 1.07000 1.09820
N4A N 0.30703(15) 1.20006(11) 1.09630(11)
N5A N 0.34613(15) 1.26964(10) 1.16199(10)
Zn1A Zn 0.47224(2) 1.293974(15) 1.287396(15)
N2A N 0.49863(15) 1.15009(10) 1.30198(10)
N1A N 0.55644(15) 1.07756(10) 1.25932(10)
C4A C 0.62090(18) 1.08992(13) 1.17576(13)
H2A H 0.62910 1.15690 1.16890
H3A H 0.71090 1.06630 1.18380
C7A C 0.5336(2) 0.99913(13) 1.29952(14)
C6A C 0.4576(2) 1.02097(13) 1.37048(14)
C5A C 0.43761(18) 1.11602(13) 1.36927(12)
C8A C 0.36329(18) 1.18127(13) 1.42506(13)
N3A N 0.36409(15) 1.26901(11) 1.39989(11)
N6A N 0.40890(16) 1.42957(11) 1.26386(11)
C17A C 0.3368(2) 1.43626(14) 1.18315(14)
C14A C 0.3071(2) 1.34763(14) 1.12670(14)
C15A C 0.2426(3) 1.32804(16) 1.03900(16)
H12A H 0.20570 1.37070 0.99930
C16A C 0.2440(2) 1.23394(15) 1.02266(15)
H13A H 0.20680 1.19860 0.96860
C18A C 0.2952(3) 1.52092(15) 1.15587(17)
H14A H 0.24500 1.52420 1.09860
C19A C 0.3282(3) 1.60058(15) 1.21339(17)
H15A H 0.30050 1.65910 1.19620
C20A C 0.4015(2) 1.59351(14) 1.29578(15)
H16A H 0.42490 1.64710 1.33640
C21A C 0.4408(2) 1.50735(13) 1.31866(14)
H17A H 0.49220 1.50300 1.37530
O1A O 0.65177(15) 1.31289(10) 1.22313(11)
C22A C 0.7108(2) 1.34386(14) 1.29888(17)
O2A O 0.65041(14) 1.35154(10) 1.37061(10)
C23A C 0.8546(2) 1.37021(18) 1.30563(19)
H18A H 0.88070 1.37810 1.24420
H19A H 0.87100 1.42830 1.34460
H20A H 0.90570 1.32140 1.33240
C12A C 0.2988(2) 1.33311(15) 1.44768(14)
C11A C 0.2324(2) 1.31323(17) 1.52138(16)
C10A C 0.2306(2) 1.22375(17) 1.54675(15)
C9A C 0.2965(2) 1.15632(15) 1.49792(14)
H6A H 0.29610 1.09440 1.51390
H7A H 0.18480 1.20860 1.59700
H8A H 0.18850 1.36030 1.55430
H9A H 0.29840 1.39440 1.43000
H4A H 0.42560 0.98050 1.41130
H5A H 0.56450 0.93970 1.28190
H1A H 0.71800 0.98470 1.04970
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Zn1 N2 2.142 1_555 1_555
C1 C2 1.406 1_555 1_555
C2 C13 1.521 1_555 1_555
C3 C1 1.397 1_555 1_555
H1 C3 0.950 1_555 1_555
C4 C1 1.522 1_555 1_555
H2 C4 0.990 1_555 1_555
H3 C4 0.991 1_555 1_555
N1 C4 1.470 1_555 1_555
N2 N1 1.355 1_555 1_555
C5 N2 1.342 1_555 1_555
C6 C5 1.403 1_555 1_555
H4 C6 0.950 1_555 1_555
C7 N1 1.355 1_555 1_555
H5 C7 0.950 1_555 1_555
N3 Zn1 2.126 1_555 1_555
C8 C5 1.471 1_555 1_555
C9 C8 1.392 1_555 1_555
H6 C9 0.950 1_555 1_555
C10 C9 1.388 1_555 1_555
H7 C10 0.950 1_555 1_555
C11 C10 1.385 1_555 1_555
H8 C11 0.949 1_555 1_555
C12 N3 1.345 1_555 1_555
H9 C12 0.950 1_555 1_555
C13 H10 0.990 1_555 1_555
H11 C13 0.990 1_555 1_555
N4 C13 1.478 1_555 1_555
N5 Zn1 2.147 1_555 1_555
C14 N5 1.342 1_555 1_555
C15 C14 1.396 1_555 1_555
H12 C15 0.949 1_555 1_555
C16 N4 1.345 1_555 1_555
H13 C16 0.950 1_555 1_555
N6 Zn1 2.136 1_555 1_555
C17 C14 1.479 1_555 1_555
C18 C17 1.392 1_555 1_555
H14 C18 0.950 1_555 1_555
C19 C18 1.388 1_555 1_555
H15 C19 0.951 1_555 1_555
C20 C19 1.377 1_555 1_555
H16 C20 0.951 1_555 1_555
C21 N6 1.345 1_555 1_555
H17 C21 0.950 1_555 1_555
O1 Zn1 2.165 1_555 1_555
O2 Zn1 2.203 1_555 1_555
C22 O1 1.258 1_555 1_555
C23 C22 1.503 1_555 1_555
H18 C23 0.981 1_555 1_555
H19 C23 0.980 1_555 1_555
H20 C23 0.980 1_555 1_555
B1 C24 1.651 1_555 1_555
C24 C25 1.405 1_555 1_555
C25 H21 0.950 1_555 1_555
C26 C25 1.400 1_555 1_555
H22 C26 0.950 1_555 1_555
C27 C26 1.384 1_555 1_555
H23 C27 0.950 1_555 1_555
C28 C27 1.388 1_555 1_555
H24 C28 0.950 1_555 1_555
C29 C24 1.403 1_555 1_555
H25 C29 0.950 1_555 1_555
C30 B1 1.655 1_555 1_555
C31 C30 1.393 1_555 1_555
H26 C31 0.950 1_555 1_555
C32 C31 1.403 1_555 1_555
H27 C32 0.950 1_555 1_555
C33 C32 1.381 1_555 1_555
H28 C33 0.950 1_555 1_555
C34 C33 1.383 1_555 1_555
H29 C34 0.949 1_555 1_555
C35 C30 1.407 1_555 1_555
H30 C35 0.950 1_555 1_555
C36 B1 1.657 1_555 1_555
C37 C36 1.408 1_555 1_555
H31 C37 0.949 1_555 1_555
C38 C37 1.398 1_555 1_555
H32 C38 0.950 1_555 1_555
C39 C38 1.390 1_555 1_555
H33 C39 0.950 1_555 1_555
C40 C39 1.391 1_555 1_555
H34 C40 0.950 1_555 1_555
C41 C36 1.409 1_555 1_555
H35 C41 0.950 1_555 1_555
C42 B1 1.645 1_555 1_555
C43 C42 1.392 1_555 1_555
H36 C43 0.950 1_555 1_555
C44 C43 1.400 1_555 1_555
H37 C44 0.950 1_555 1_555
C45 C44 1.378 1_555 1_555
H38 C45 0.951 1_555 1_555
C46 C45 1.376 1_555 1_555
H39 C46 0.950 1_555 1_555
C47 C42 1.416 1_555 1_555
H40 C47 0.950 1_555 1_555
C48 H41 0.981 1_555 1_555
H42 C48 0.980 1_555 1_555
H43 C48 0.981 1_555 1_555
O3 C48 1.397 1_555 1_555
H44 O3 0.933 1_555 1_555
C49 H45 0.960 1_555 1_555
H46 C49 0.959 1_555 1_555
H47 C49 0.960 1_555 1_555
O4 C49 1.432 1_555 1_555
H48 O4 1.192 1_555 1_555
O5 H50 0.919 1_555 1_555
C3A C2 1.396 1_555 1_555
C1A C3A 1.397 1_555 1_555
C2A C3 1.396 1_555 1_555
C13A C2A 1.521 1_555 1_555
H10A C13A 0.990 1_555 1_555
H11A C13A 0.990 1_555 1_555
N4A C13A 1.478 1_555 1_555
N5A N4A 1.361 1_555 1_555
Zn1A N5A 2.147 1_555 1_555
N2A Zn1A 2.142 1_555 1_555
N1A N2A 1.355 1_555 1_555
C4A C1A 1.522 1_555 1_555
H2A C4A 0.990 1_555 1_555
H3A C4A 0.991 1_555 1_555
C7A N1A 1.355 1_555 1_555
C6A C7A 1.378 1_555 1_555
C5A N2A 1.342 1_555 1_555
C8A C5A 1.471 1_555 1_555
N3A Zn1A 2.126 1_555 1_555
N6A Zn1A 2.136 1_555 1_555
C17A N6A 1.350 1_555 1_555
C14A N5A 1.342 1_555 1_555
C15A C14A 1.396 1_555 1_555
H12A C15A 0.949 1_555 1_555
C16A N4A 1.345 1_555 1_555
H13A C16A 0.950 1_555 1_555
C18A C17A 1.392 1_555 1_555
H14A C18A 0.950 1_555 1_555
C19A C18A 1.388 1_555 1_555
H15A C19A 0.951 1_555 1_555
C20A C19A 1.377 1_555 1_555
H16A C20A 0.951 1_555 1_555
C21A N6A 1.345 1_555 1_555
H17A C21A 0.950 1_555 1_555
O1A Zn1A 2.165 1_555 1_555
C22A O1A 1.258 1_555 1_555
O2A Zn1A 2.203 1_555 1_555
C23A C22A 1.503 1_555 1_555
H18A C23A 0.981 1_555 1_555
H19A C23A 0.980 1_555 1_555
H20A C23A 0.980 1_555 1_555
C12A N3A 1.345 1_555 1_555
C11A C12A 1.379 1_555 1_555
C10A C11A 1.385 1_555 1_555
C9A C8A 1.392 1_555 1_555
H6A C9A 0.950 1_555 1_555
H7A C10A 0.950 1_555 1_555
H8A C11A 0.949 1_555 1_555
H9A C12A 0.950 1_555 1_555
H4A C6A 0.950 1_555 1_555
H5A C7A 0.950 1_555 1_555
H1A C3A 0.950 1_555 1_555
C6 C7 1.378 1_555 1_555
N3 C8 1.359 1_555 1_555
C11 C12 1.379 1_555 1_555
N4 N5 1.361 1_555 1_555
C15 C16 1.369 1_555 1_555
N6 C17 1.350 1_555 1_555
C20 C21 1.384 1_555 1_555
O2 C22 1.269 1_555 1_555
C28 C29 1.394 1_555 1_555
C34 C35 1.391 1_555 1_555
C40 C41 1.395 1_555 1_555
C46 C47 1.384 1_555 1_555
C1A C2A 1.406 1_555 1_555
N1A C4A 1.470 1_555 1_555
C6A C5A 1.403 1_555 1_555
C8A N3A 1.359 1_555 1_555
C17A C14A 1.479 1_555 1_555
C15A C16A 1.369 1_555 1_555
C20A C21A 1.384 1_555 1_555
C22A O2A 1.269 1_555 1_555
C10A C9A 1.388 1_555 1_555
#END

data_CSD_CIF_MUSQAS
_audit_creation_date 2003-04-15
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD MUSQAS
_database_code_depnum_ccdc_archive 'CCDC 203842'
_chemical_formula_sum 'C20 H27 Cd1 N11 O6'
_chemical_formula_moiety
;
C18 H24 Cd1 N10 O6,C2 H3 N1
;
_journal_coden_Cambridge 154
_journal_volume 55
_journal_year 2002
_journal_page_first 519
_journal_name_full 'Aust.J.Chem. '
loop_
_publ_author_name
"D.A.McMorran"
"S.Pfadenhauer"
"P.J.Steel"
_chemical_name_systematic
;
trans-bis(Nitrato)-bis(1,3-bis(pyrazol-1-yl)propane)-cadmium(ii) acetonitrile 
solvate
;
_cell_volume   2590.138
_exptl_crystal_colour 'colorless'
_exptl_crystal_density_diffrn 1.615
_exptl_crystal_preparation 'ether/acetonitrile'
_diffrn_ambient_temperature 168
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.0304
_refine_ls_wR_factor_gt 0.0304
loop_
_citation_database_id_CSD
_citation_special_details
MUSQAS01 "is a reinterpretation of this cif"
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'C c'
_symmetry_Int_Tables_number 9
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 x,-y,1/2+z
3 1/2+x,1/2+y,z
4 1/2+x,1/2-y,1/2+z
_cell_length_a 10.903(3)
_cell_length_b 13.228(4)
_cell_length_c 18.035(6)
_cell_angle_alpha 90
_cell_angle_beta 95.261(4)
_cell_angle_gamma 90
_cell_formula_units_Z 4
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
Cd 1.69
N 0.68
O 0.68
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Cd1 Cd 0.08902(15) 0.525700(13) 0.32780(12)
N1 N 0.2106(9) 0.6410(8) 0.3998(6)
N2 N 0.1836(8) 0.7409(6) 0.4231(5)
C1 C 0.2809(8) 0.7739(8) 0.4721(5)
H1 H 0.28610 0.83780 0.49610
C2 C 0.3648(10) 0.7021(9) 0.4799(6)
H2 H 0.44020 0.70540 0.51070
C3 C 0.3239(7) 0.6196(9) 0.4346(6)
H3 H 0.36830 0.55860 0.42920
C4 C 0.0679(10) 0.7911(9) 0.3973(7)
H4 H 0.04270 0.83620 0.43700
H5 H 0.00260 0.73970 0.38690
C5 C 0.0812(17) 0.8543(3) 0.3254(13)
H6 H 0.00710 0.89720 0.31540
H7 H 0.15310 0.89980 0.33440
C6 C 0.0967(10) 0.7928(8) 0.2594(7)
H8 H 0.11950 0.83800 0.21920
H9 H 0.16630 0.74580 0.27140
N3 N -0.0321(7) 0.6446(7) 0.2548(5)
N4 N -0.0100(7) 0.7342(7) 0.2314(5)
C7 C -0.0990(9) 0.7720(7) 0.1874(6)
H10 H -0.10220 0.83770 0.16600
C8 C -0.1907(9) 0.6961(9) 0.1775(6)
H11 H -0.26790 0.69740 0.14850
C9 C -0.1383(9) 0.6207(8) 0.2210(6)
H12 H -0.17590 0.55660 0.22610
N5 N 0.1445(8) 0.4088(7) 0.4205(5)
N6 N 0.1951(7) 0.3113(6) 0.4233(5)
C10 C 0.2233(10) 0.2790(9) 0.4907(7)
H13 H 0.26300 0.21670 0.50370
C11 C 0.1868(11) 0.3494(9) 0.5404(7)
H14 H 0.19020 0.34360 0.59310
C12 C 0.1464(9) 0.4260(8) 0.4993(6)
H15 H 0.12050 0.48780 0.51970
C13 C 0.2047(8) 0.2557(8) 0.3500(6)
H16 H 0.27370 0.20690 0.35630
H17 H 0.22340 0.30500 0.31140
C14 C 0.0805(11) 0.1963(2) 0.3224(8)
H18 H 0.09490 0.15620 0.27770
H19 H 0.06070 0.14850 0.36180
C15 C -0.0237(9) 0.2620(8) 0.3048(7)
H20 H -0.10020 0.22130 0.30100
H21 H -0.02860 0.31140 0.34560
N7 N 0.0339(7) 0.4047(7) 0.2306(5)
N8 N -0.0154(7) 0.3141(7) 0.2378(5)
C16 C -0.0429(10) 0.2736(9) 0.1673(6)
H22 H -0.07360 0.20770 0.15600
C17 C -0.0178(12) 0.3454(10) 0.1180(7)
H23 H -0.03230 0.34330 0.06530
C18 C 0.0364(9) 0.4266(6) 0.1639(5)
H24 H 0.06900 0.48740 0.14570
N9 N -0.1403(8) 0.5312(6) 0.4138(4)
O1 O -0.0505(7) 0.5895(7) 0.4305(5)
O2 O -0.2191(9) 0.5253(7) 0.4478(7)
O3 O -0.1229(7) 0.4710(5) 0.3579(4)
N10 N 0.3146(5) 0.5245(5) 0.2447(5)
O4 O 0.2315(8) 0.5869(7) 0.2236(5)
O5 O 0.4217(9) 0.5251(6) 0.2117(6)
O6 O 0.3102(8) 0.4713(5) 0.2972(6)
C19 C 0.571(2) 0.515(2) 0.0735(12)
N11 N 0.6274(15) 0.4808(13) 0.1235(11)
C20 C 0.450(2) 0.534(3) 0.0328(16)
H25 H 0.45430 0.52080 -0.02030
H26 H 0.42620 0.60490 0.03960
H27 H 0.38820 0.48970 0.05200
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Cd1 N1 2.335 1_555 1_555
N1 N2 1.426 1_555 1_555
N2 C1 1.387 1_555 1_555
C1 H1 0.949 1_555 1_555
C2 C1 1.317 1_555 1_555
H2 C2 0.950 1_555 1_555
C3 N1 1.363 1_555 1_555
H3 C3 0.951 1_555 1_555
C4 N2 1.463 1_555 1_555
H4 C4 0.990 1_555 1_555
H5 C4 0.990 1_555 1_555
C5 C4 1.561 1_555 1_555
H6 C5 0.990 1_555 1_555
H7 C5 0.990 1_555 1_555
C6 C5 1.464 1_555 1_555
H8 C6 0.989 1_555 1_555
H9 C6 0.989 1_555 1_555
N3 Cd1 2.373 1_555 1_555
N4 C6 1.450 1_555 1_555
C7 N4 1.296 1_555 1_555
H10 C7 0.950 1_555 1_555
C8 C7 1.417 1_555 1_555
H11 C8 0.950 1_555 1_555
C9 N3 1.297 1_555 1_555
H12 C9 0.950 1_555 1_555
N5 Cd1 2.317 1_555 1_555
N6 N5 1.402 1_555 1_555
C10 N6 1.299 1_555 1_555
H13 C10 0.950 1_555 1_555
C11 C10 1.376 1_555 1_555
H14 C11 0.951 1_555 1_555
C12 N5 1.438 1_555 1_555
H15 C12 0.950 1_555 1_555
C13 N6 1.525 1_555 1_555
H16 C13 0.990 1_555 1_555
H17 C13 0.989 1_555 1_555
C14 C13 1.605 1_555 1_555
H18 C14 0.990 1_555 1_555
H19 C14 0.990 1_555 1_555
C15 C14 1.442 1_555 1_555
H20 C15 0.990 1_555 1_555
H21 C15 0.989 1_555 1_555
N7 Cd1 2.409 1_555 1_555
N8 C15 1.401 1_555 1_555
C16 N8 1.387 1_555 1_555
H22 C16 0.949 1_555 1_555
C17 C16 1.346 1_555 1_555
H23 C17 0.950 1_555 1_555
C18 N7 1.240 1_555 1_555
H24 C18 0.950 1_555 1_555
N9 O1 1.261 1_555 1_555
O1 Cd1 2.641 1_555 1_555
O2 N9 1.103 1_555 1_555
O3 Cd1 2.527 1_555 1_555
N10 O4 1.258 1_555 1_555
O4 Cd1 2.671 1_555 1_555
O5 N10 1.358 1_555 1_555
O6 Cd1 2.623 1_555 1_555
C19 N11 1.138 1_555 1_555
C20 C19 1.471 1_555 1_555
H25 C20 0.979 1_555 1_555
H26 C20 0.984 1_555 1_555
H27 C20 0.980 1_555 1_555
C2 C3 1.411 1_555 1_555
N3 N4 1.288 1_555 1_555
C8 C9 1.362 1_555 1_555
C11 C12 1.308 1_555 1_555
N7 N8 1.325 1_555 1_555
C17 C18 1.449 1_555 1_555
N9 O3 1.312 1_555 1_555
N10 O6 1.184 1_555 1_555
#END

data_CSD_CIF_MUTLES
_audit_creation_date 2003-04-14
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD MUTLES
_database_code_depnum_ccdc_archive 'CCDC 203917'
_chemical_formula_sum 'C34 H35 Au3 N6 O1'
_chemical_formula_moiety
;
C30 H27 Au3 N6,C4 H8 O1
;
_journal_coden_Cambridge 9
_journal_volume 42
_journal_year 2003
_journal_page_first 261
_journal_name_full 'Inorg.Chem. '
loop_
_publ_author_name
"Guang Yang"
"R.G.Raptis"
_chemical_name_systematic
;
tris(μ₂-3-Methyl-5-phenylpyrazolato-N,N')-tri-gold(i) tetrahydrofuran 
solvate
;
_chemical_melting_point 474.15
_cell_volume   3138.337
_exptl_crystal_colour 'colorless'
_exptl_crystal_density_diffrn 2.401
_exptl_special_details
;
Melts with decomposition.

;
_exptl_crystal_description 'needles'
_diffrn_ambient_temperature 298
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.0384
_refine_ls_wR_factor_gt 0.0384
_symmetry_cell_setting orthorhombic
_symmetry_space_group_name_H-M 'P n a 21'
_symmetry_Int_Tables_number 33
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,1/2+z
3 1/2+x,1/2-y,z
4 1/2-x,1/2+y,1/2+z
_cell_length_a 7.4154(12)
_cell_length_b 15.985(3)
_cell_length_c 26.476(4)
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
Au 1.45
N 0.68
O 0.68
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Au1 Au 0.33471(8) 0.87235(4) 0.13189(2)
Au2 Au 0.34653(8) 0.66488(4) 0.11812(3)
Au3 Au 0.22939(9) 0.74764(4) 0.22809(4)
C1 C 0.194(2) 0.9216(11) 0.2788(7)
C2 C 0.231(2) 1.0017(12) 0.2661(8)
H1 H 0.22510 1.04790 0.28730
C3 C 0.281(2) 1.0022(11) 0.2148(7)
C4 C 0.422(2) 0.8565(11) 0.0187(6)
C5 C 0.444(3) 0.7955(12) -0.0173(7)
H2 H 0.46940 0.80270 -0.05150
C6 C 0.420(2) 0.7205(10) 0.0085(6)
C7 C 0.319(2) 0.5033(11) 0.1836(7)
C8 C 0.257(2) 0.4882(10) 0.2292(9)
H3 H 0.24080 0.43480 0.24240
C9 C 0.220(2) 0.5602(12) 0.2550(8)
C10 C 0.339(2) 1.0709(12) 0.1813(7)
H4 H 0.44610 1.09640 0.19490
H5 H 0.24520 1.11200 0.17890
H6 H 0.36490 1.04900 0.14830
C11 C 0.1398(19) 0.8884(10) 0.3287(7)
C12 C 0.052(2) 0.8155(10) 0.3342(6)
H7 H 0.02880 0.78230 0.30600
C13 C -0.004(3) 0.7893(13) 0.3821(9)
H8 H -0.06610 0.73900 0.38550
C14 C 0.031(3) 0.8374(14) 0.4245(8)
H9 H -0.00980 0.82100 0.45620
C15 C 0.127(3) 0.9093(15) 0.4184(8)
H10 H 0.15600 0.94060 0.44680
C16 C 0.181(2) 0.9375(13) 0.3719(8)
H11 H 0.24400 0.98760 0.36870
C17 C 0.426(2) 0.6320(11) -0.0087(7)
H12 H 0.52480 0.60380 0.00710
H13 H 0.44070 0.63040 -0.04470
H14 H 0.31490 0.60460 0.00020
C18 C 0.438(2) 0.9476(9) 0.0119(6)
C19 C 0.520(2) 1.0026(11) 0.0442(7)
H15 H 0.57160 0.98050 0.07330
C20 C 0.532(3) 1.0851(13) 0.0376(7)
H16 H 0.58160 1.11950 0.06230
C21 C 0.468(3) 1.1176(12) -0.0074(9)
H17 H 0.47620 1.17480 -0.01330
C22 C 0.394(3) 1.0691(13) -0.0421(7)
H18 H 0.35220 1.09240 -0.07200
C23 C 0.380(2) 0.9855(11) -0.0343(6)
H19 H 0.33200 0.95190 -0.05960
C24 C 0.156(2) 0.5823(14) 0.3068(7)
H20 H 0.25100 0.61040 0.32460
H21 H 0.12360 0.53220 0.32460
H22 H 0.05310 0.61840 0.30440
C25 C 0.376(2) 0.4441(9) 0.1449(7)
C26 C 0.471(2) 0.4672(10) 0.1031(7)
H23 H 0.49210 0.52370 0.09720
C27 C 0.537(2) 0.4095(11) 0.0696(7)
H24 H 0.60510 0.42760 0.04230
C28 C 0.504(3) 0.3265(11) 0.0752(7)
H25 H 0.54610 0.28790 0.05180
C29 C 0.407(3) 0.3012(11) 0.1161(10)
H26 H 0.38490 0.24450 0.12080
C30 C 0.340(2) 0.3594(12) 0.1517(9)
H27 H 0.27340 0.34130 0.17930
N1 N 0.228(2) 0.8723(8) 0.2386(6)
N2 N 0.2769(19) 0.9227(9) 0.1992(5)
N3 N 0.390(2) 0.8237(8) 0.0631(5)
N4 N 0.388(2) 0.7390(8) 0.0576(6)
N5 N 0.3065(16) 0.5881(10) 0.1770(6)
N6 N 0.2441(16) 0.6201(8) 0.2213(6)
C31 C 0.277(14) 0.206(5) 0.341(4)
H28 H 0.19550 0.17680 0.31810
H29 H 0.25560 0.18440 0.37470
C32 C 0.471(14) 0.186(3) 0.326(4)
H30 H 0.55350 0.18410 0.35400
H31 H 0.48240 0.13680 0.30480
C33 C 0.484(13) 0.266(5) 0.296(3)
H32 H 0.40230 0.26730 0.26770
H33 H 0.60570 0.27850 0.28560
C34 C 0.419(9) 0.322(2) 0.341(3)
H34 H 0.47890 0.30890 0.37260
H35 H 0.43090 0.38140 0.33370
O1 O 0.235(11) 0.295(6) 0.340(4)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Au1 N2 2.002 1_555 1_555
Au2 N4 2.016 1_555 1_555
Au3 N1 2.012 1_555 1_555
C1 C2 1.352 1_555 1_555
C2 H1 0.929 1_555 1_555
C3 C2 1.408 1_555 1_555
C4 C5 1.373 1_555 1_555
C5 H2 0.932 1_555 1_555
C6 C5 1.391 1_555 1_555
C7 C8 1.314 1_555 1_555
C8 H3 0.930 1_555 1_555
C9 C8 1.366 1_555 1_555
C10 C3 1.476 1_555 1_555
H4 C10 0.963 1_555 1_555
H5 C10 0.959 1_555 1_555
H6 C10 0.961 1_555 1_555
C11 C1 1.479 1_555 1_555
C12 C11 1.343 1_555 1_555
H7 C12 0.932 1_555 1_555
C13 C12 1.399 1_555 1_555
H8 C13 0.931 1_555 1_555
C14 C13 1.385 1_555 1_555
H9 C14 0.930 1_555 1_555
C15 C14 1.362 1_555 1_555
H10 C15 0.928 1_555 1_555
C16 C11 1.420 1_555 1_555
H11 C16 0.931 1_555 1_555
C17 C6 1.487 1_555 1_555
H12 C17 0.957 1_555 1_555
H13 C17 0.960 1_555 1_555
H14 C17 0.962 1_555 1_555
C18 C4 1.472 1_555 1_555
C19 C18 1.369 1_555 1_555
H15 C19 0.930 1_555 1_555
C20 C19 1.333 1_555 1_555
H16 C20 0.930 1_555 1_555
C21 C20 1.384 1_555 1_555
H17 C21 0.930 1_555 1_555
C22 C21 1.321 1_555 1_555
H18 C22 0.928 1_555 1_555
C23 C18 1.431 1_555 1_555
H19 C23 0.929 1_555 1_555
C24 C9 1.494 1_555 1_555
H20 C24 0.959 1_555 1_555
H21 C24 0.960 1_555 1_555
H22 C24 0.959 1_555 1_555
C25 C7 1.457 1_555 1_555
C26 C25 1.363 1_555 1_555
H23 C26 0.930 1_555 1_555
C27 C26 1.370 1_555 1_555
H24 C27 0.928 1_555 1_555
C28 C27 1.357 1_555 1_555
H25 C28 0.928 1_555 1_555
C29 C28 1.361 1_555 1_555
H26 C29 0.929 1_555 1_555
C30 C25 1.392 1_555 1_555
H27 C30 0.928 1_555 1_555
N1 C1 1.348 1_555 1_555
N2 C3 1.337 1_555 1_555
N3 Au1 2.022 1_555 1_555
N4 C6 1.354 1_555 1_555
N5 Au2 2.006 1_555 1_555
N6 Au3 2.050 1_555 1_555
C31 H28 0.975 1_555 1_555
H29 C31 0.970 1_555 1_555
C32 C31 1.526 1_555 1_555
H30 C32 0.962 1_555 1_555
H31 C32 0.970 1_555 1_555
C33 C32 1.508 1_555 1_555
H32 C33 0.964 1_555 1_555
H33 C33 0.964 1_555 1_555
C34 C33 1.566 1_555 1_555
H34 C34 0.970 1_555 1_555
H35 C34 0.973 1_555 1_555
O1 C31 1.457 1_555 1_555
C4 N3 1.309 1_555 1_555
C7 N5 1.370 1_555 1_555
C9 N6 1.321 1_555 1_555
C15 C16 1.371 1_555 1_555
C22 C23 1.356 1_555 1_555
C29 C30 1.414 1_555 1_555
N1 N2 1.367 1_555 1_555
N3 N4 1.362 1_555 1_555
N5 N6 1.361 1_555 1_555
C34 O1 1.431 1_555 1_555
#END

data_CSD_CIF_NACQAM
_audit_creation_date 2016-02-01
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD NACQAM
_database_code_depnum_ccdc_archive 'CCDC 1436148'
_chemical_formula_sum 'C20 H23 Mo1 N5 O7'
_chemical_formula_moiety
;
C19 H19 Mo1 N5 O6,C1 H4 O1
;
_journal_coden_Cambridge 1500
_journal_volume 6
_journal_year 2016
_journal_page_first 12993
_journal_name_full 'RSC Advances '
loop_
_publ_author_name
"M.R.Maurya"
"N.Saini"
"F.Avecilla"
_chemical_name_systematic
;
(Peroxido)-(N-(1-(5-oxy-3-methyl-1-phenyl-1H-pyrazol-4-yl)ethylidene)pyridiniu
m-3-carbohydrazonato)-methanolato-oxo-molybdenum methanol solvate
;
_cell_volume   2195.259
_exptl_crystal_colour 'red'
_exptl_crystal_density_diffrn 1.638
_exptl_crystal_description 'block'
_diffrn_ambient_temperature 100
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.0464
_refine_ls_wR_factor_gt 0.0464
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 21/c'
_symmetry_Int_Tables_number 14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,1/2+y,1/2-z
3 -x,-y,-z
4 x,-1/2-y,-1/2+z
_cell_length_a 7.4244(2)
_cell_length_b 17.9776(6)
_cell_length_c 16.4764(5)
_cell_angle_alpha 90
_cell_angle_beta 93.410(2)
_cell_angle_gamma 90
_cell_formula_units_Z 4
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
Mo 1.54
N 0.68
O 0.68
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Mo1 Mo 0.06330(5) 0.209881(19) 0.102372(19)
O1 O 0.2672(4) 0.17467(17) 0.08734(18)
N1 N 0.2590(4) 0.42221(18) 0.1759(2)
C1 C 0.1929(5) 0.3663(2) 0.1287(2)
N2 N 0.2912(5) 0.48486(18) 0.1296(2)
C2 C 0.1821(5) 0.3913(2) 0.0482(2)
O2 O 0.0347(5) 0.1871(2) 0.2143(2)
O3 O -0.0468(5) 0.1347(2) 0.1624(2)
N3 N 0.0668(4) 0.27886(18) -0.00823(19)
C3 C 0.2467(5) 0.4664(2) 0.0537(2)
O4 O -0.0719(4) 0.15287(17) 0.01400(16)
N4 N 0.0028(5) 0.2413(2) -0.0791(2)
C4 C 0.2724(6) 0.5229(2) -0.0109(3)
H1 H 0.32900 0.56640 0.01300
H2 H 0.15730 0.53620 -0.03640
H3 H 0.34750 0.50260 -0.05090
O5 O 0.1473(4) 0.30319(15) 0.16012(16)
C5 C 0.1140(5) 0.3483(2) -0.0198(2)
N5 N -0.2073(6) 0.1150(3) -0.2702(2)
H4 H -0.21610 0.13350 -0.31840
O6 O -0.1959(4) 0.2764(2) 0.10685(18)
C6 C 0.0954(7) 0.3824(3) -0.1029(2)
H5 H 0.21120 0.38360 -0.12590
H6 H 0.04970 0.43210 -0.09900
H7 H 0.01340 0.35320 -0.13710
C7 C -0.0617(5) 0.1776(2) -0.0614(2)
C8 C -0.1306(5) 0.1279(2) -0.1276(2)
C9 C -0.1790(6) 0.0555(3) -0.1145(3)
H8 H -0.163(7) 0.037(3) -0.066(3)
C10 C -0.2418(6) 0.0129(3) -0.1809(3)
H9 H -0.27440 -0.03650 -0.17410
C11 C -0.2548(7) 0.0450(4) -0.2563(3)
H10 H -0.282(7) 0.019(3) -0.306(3)
C12 C -0.1458(6) 0.1552(3) -0.2069(3)
H11 H -0.095(7) 0.203(3) -0.218(3)
C13 C 0.2873(5) 0.4254(2) 0.2626(2)
C14 C 0.2559(6) 0.4918(2) 0.3019(2)
H12 H 0.210(6) 0.529(3) 0.273(3)
C15 C 0.2870(6) 0.4952(3) 0.3854(3)
H13 H 0.271(7) 0.536(3) 0.411(3)
C16 C 0.3476(6) 0.4335(3) 0.4295(3)
H14 H 0.366(6) 0.437(3) 0.486(3)
C17 C 0.3755(6) 0.3675(3) 0.3889(3)
H15 H 0.418(6) 0.328(3) 0.416(3)
C18 C 0.3473(6) 0.3628(2) 0.3056(3)
H16 H 0.365(6) 0.317(3) 0.275(3)
C19 C -0.3695(8) 0.2603(4) 0.0733(5)
H17 H -0.38440 0.28160 0.01990
H18 H -0.45760 0.28100 0.10720
H19 H -0.38520 0.20740 0.06990
O7 O 0.5542(14) 0.3347(4) -0.2129(6)
H20 H 0.58530 0.29780 -0.18630
C20 C 0.5034(7) 0.3887(3) -0.1623(4)
H21 H 0.53330 0.37420 -0.10700
H22 H 0.37550 0.39630 -0.16990
H23 H 0.56520 0.43400 -0.17390
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Mo1 O1 1.673 1_555 1_555
N1 C1 1.346 1_555 1_555
C1 C2 1.398 1_555 1_555
N2 N1 1.389 1_555 1_555
C2 C3 1.434 1_555 1_555
O2 Mo1 1.913 1_555 1_555
O3 Mo1 1.889 1_555 1_555
N3 Mo1 2.206 1_555 1_555
C3 N2 1.317 1_555 1_555
O4 Mo1 2.001 1_555 1_555
N4 N3 1.407 1_555 1_555
C4 C3 1.492 1_555 1_555
H1 C4 0.961 1_555 1_555
H2 C4 0.960 1_555 1_555
H3 C4 0.960 1_555 1_555
O5 Mo1 2.009 1_555 1_555
C5 C2 1.429 1_555 1_555
N5 H4 0.860 1_555 1_555
O6 Mo1 2.271 1_555 1_555
C6 C5 1.499 1_555 1_555
H5 C6 0.960 1_555 1_555
H6 C6 0.959 1_555 1_555
H7 C6 0.961 1_555 1_555
C7 O4 1.326 1_555 1_555
C8 C7 1.478 1_555 1_555
C9 C8 1.371 1_555 1_555
H8 C9 0.867 1_555 1_555
C10 C9 1.393 1_555 1_555
H9 C10 0.929 1_555 1_555
C11 N5 1.330 1_555 1_555
H10 C11 0.954 1_555 1_555
C12 N5 1.327 1_555 1_555
H11 C12 0.960 1_555 1_555
C13 N1 1.433 1_555 1_555
C14 C13 1.384 1_555 1_555
H12 C14 0.878 1_555 1_555
C15 C14 1.383 1_555 1_555
H13 C15 0.858 1_555 1_555
C16 C15 1.386 1_555 1_555
H14 C16 0.935 1_555 1_555
C17 C16 1.384 1_555 1_555
H15 C17 0.887 1_555 1_555
C18 C13 1.389 1_555 1_555
H16 C18 0.978 1_555 1_555
C19 O6 1.402 1_555 1_555
H17 C19 0.960 1_555 1_555
H18 C19 0.960 1_555 1_555
H19 C19 0.959 1_555 1_555
O7 H20 0.821 1_555 1_555
C20 O7 1.348 1_555 1_555
H21 C20 0.961 1_555 1_555
H22 C20 0.960 1_555 1_555
H23 C20 0.960 1_555 1_555
C1 O5 1.300 1_555 1_555
O2 O3 1.387 1_555 1_555
N3 C5 1.314 1_555 1_555
N4 C7 1.282 1_555 1_555
C8 C12 1.394 1_555 1_555
C10 C11 1.368 1_555 1_555
C17 C18 1.379 1_555 1_555
#END

data_CSD_CIF_NAFDUU01
_audit_creation_date 2012-07-11
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD NAFDUU01
_database_code_depnum_ccdc_archive 'CCDC 875610'
_chemical_formula_sum 'C29 H34 Cu2 Dy1 N5 O20'
_chemical_formula_moiety
;
C28 H30 Cu2 Dy1 N4 O16 1+,N1 O3 1-,C1 H4 O1
;
_journal_coden_Cambridge 9
_journal_volume 50
_journal_year 2011
_journal_page_first 10555
_journal_name_full 'Inorg.Chem. '
loop_
_publ_author_name
"T.Shimada"
"A.Okazawa"
"N.Kojima"
"S.Yoshii"
"H.Nojiri"
"T.Ishida"
_chemical_name_systematic
;
bis((μ₃-2,6-bis(acetylaceto)pyridine)-(methanol)-(nitrato-O,O'))-di-copper-
dysprosium nitrate methanol solvate
;
_cell_volume   1760.160
_exptl_crystal_colour 'green'
_exptl_crystal_density_diffrn 2.004
_exptl_crystal_description 'platelet'
_diffrn_ambient_temperature 100
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.0496
_refine_ls_wR_factor_gt 0.0496
_symmetry_cell_setting triclinic
_symmetry_space_group_name_H-M 'P -1'
_symmetry_Int_Tables_number 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,-z
_cell_length_a 9.6764(16)
_cell_length_b 13.737(2)
_cell_length_c 14.024(3)
_cell_angle_alpha 94.745(3)
_cell_angle_beta 103.032(4)
_cell_angle_gamma 101.970(4)
_cell_formula_units_Z 2
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
Cu 1.32
Dy 1.92
N 0.68
O 0.68
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Dy1 Dy 0.75658(2) 0.75667(2) -0.00045(1)
Cu1 Cu 0.81604(7) 0.91464(5) 0.23299(5)
Cu2 Cu 0.69693(7) 0.59623(5) -0.23445(5)
O1 O 0.7228(4) 1.0109(3) 0.2856(3)
O2 O 0.6775(4) 0.8808(3) 0.1053(3)
O3 O 0.5950(4) 0.6724(3) -0.1641(3)
O4 O 0.5342(4) 0.5322(3) -0.3411(3)
O5 O 0.7987(5) 0.5122(4) -0.2944(3)
O6 O 0.8513(4) 0.6488(3) -0.1170(3)
O7 O 0.9072(4) 0.8237(3) 0.1701(3)
O8 O 0.9750(4) 0.9675(3) 0.3467(3)
O9 O 0.7444(4) 0.8968(3) -0.0984(3)
O10 O 0.9567(4) 0.8705(3) -0.0404(3)
O11 O 0.9322(5) 0.9813(4) -0.1405(4)
O12 O 0.7404(4) 0.5885(3) 0.0455(3)
O13 O 0.5829(5) 0.6641(3) 0.0787(3)
O14 O 0.5768(5) 0.5123(3) 0.1142(4)
O15 O 0.7595(5) 0.7126(5) -0.3371(4)
O16 O 0.6970(5) 0.7997(4) 0.3080(4)
O17 O 0.4777(5) 0.8345(4) 0.3942(3)
O18 O 0.5869(6) 0.7546(5) 0.5001(4)
O19 O 0.3590(5) 0.7484(4) 0.4822(4)
O20 O 0.0526(15) 0.7489(8) 0.5485(9)
N1 N 0.4920(5) 0.7912(4) -0.0590(4)
N2 N 1.0168(5) 0.7122(4) 0.0614(4)
N3 N 0.8798(5) 0.9196(4) -0.0945(4)
N4 N 0.6307(5) 0.5848(4) 0.0816(4)
N5 N 0.4762(6) 0.7793(4) 0.4620(4)
C1 C 0.5207(7) 1.0656(5) 0.3158(5)
C2 C 0.5884(6) 1.0062(4) 0.2542(4)
C3 C 0.4994(6) 0.9497(4) 0.1641(4)
C4 C 0.5471(6) 0.8965(4) 0.0958(4)
C5 C 0.4441(6) 0.8536(4) -0.0022(4)
C6 C 0.3108(6) 0.8790(4) -0.0326(4)
C7 C 0.2221(6) 0.8361(4) -0.1244(4)
C8 C 0.2679(6) 0.7703(4) -0.1827(4)
C9 C 0.4034(6) 0.7491(4) -0.1475(4)
C10 C 0.4633(6) 0.6808(4) -0.2076(4)
C11 C 0.3800(7) 0.6337(5) -0.2986(4)
C12 C 0.4174(6) 0.5607(4) -0.3613(4)
C13 C 0.3109(7) 0.5162(5) -0.4573(5)
C14 C 0.9875(8) 0.4411(5) -0.3171(5)
C15 C 0.9266(7) 0.5044(4) -0.2563(4)
C16 C 1.0107(6) 0.5507(5) -0.1622(5)
C17 C 0.9698(6) 0.6168(4) -0.0973(4)
C18 C 1.0669(6) 0.6528(4) 0.0039(4)
C19 C 1.2005(6) 0.6268(4) 0.0349(4)
C20 C 1.2836(6) 0.6631(4) 0.1301(4)
C21 C 1.2313(6) 0.7225(4) 0.1906(4)
C22 C 1.0986(6) 0.7467(4) 0.1535(4)
C23 C 1.0375(6) 0.8135(4) 0.2135(4)
C24 C 1.1210(6) 0.8604(4) 0.3045(4)
C25 C 1.0891(6) 0.9343(4) 0.3678(4)
C26 C 1.1978(6) 0.9796(5) 0.4630(4)
C27 C 0.8233(10) 0.8015(8) -0.3052(8)
C28 C 0.7140(8) 0.7034(5) 0.3192(6)
C29 C 0.0139(7) 0.6621(5) 0.6008(5)
H1 H 0.56770 1.13540 0.32230
H2 H 0.41880 1.05590 0.28470
H3 H 0.53190 1.04420 0.38000
H4 H 0.40020 0.94790 0.15000
H5 H 0.28160 0.92370 0.00780
H6 H 0.13230 0.85160 -0.14700
H7 H 0.21060 0.74070 -0.24500
H8 H 0.29090 0.65010 -0.32150
H9 H 0.28200 0.44480 -0.45880
H10 H 0.22640 0.54400 -0.46470
H11 H 0.35600 0.53070 -0.51040
H12 H 0.98920 0.46730 -0.37830
H13 H 1.08490 0.43980 -0.28300
H14 H 0.92710 0.37410 -0.33030
H15 H 1.10170 0.53650 -0.14110
H16 H 1.23290 0.58640 -0.00780
H17 H 1.37360 0.64800 0.15280
H18 H 1.28360 0.74550 0.25560
H19 H 1.20880 0.84210 0.32700
H20 H 1.15340 0.96790 0.51700
H21 H 1.27970 0.94920 0.47010
H22 H 1.23020 1.05050 0.46310
H23 H 0.91540 0.80410 -0.26030
H24 H 0.83930 0.83680 -0.35950
H25 H 0.76440 0.83250 -0.27130
H26 H 0.81230 0.70560 0.35420
H27 H 0.64770 0.67250 0.35560
H28 H 0.69280 0.66490 0.25520
H29 H 0.62770 0.81990 0.33650
H30 H 0.73640 0.69180 -0.40470
H31 H -0.00210 0.60110 0.55700
H32 H 0.09210 0.66410 0.65740
H33 H -0.07340 0.66440 0.62170
H34 H 0.04990 0.80820 0.58870
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Dy1 O2 2.515 1_555 1_555
Cu1 O1 1.934 1_555 1_555
Cu2 O3 1.933 1_555 1_555
O1 C2 1.262 1_555 1_555
O2 Cu1 1.934 1_555 1_555
O3 Dy1 2.499 1_555 1_555
O4 Cu2 1.907 1_555 1_555
O5 Cu2 1.922 1_555 1_555
O6 Dy1 2.558 1_555 1_555
O7 Dy1 2.490 1_555 1_555
O8 Cu1 1.917 1_555 1_555
O9 Dy1 2.463 1_555 1_555
O10 Dy1 2.426 1_555 1_555
O11 N3 1.205 1_555 1_555
O12 Dy1 2.433 1_555 1_555
O13 Dy1 2.421 1_555 1_555
O14 N4 1.200 1_555 1_555
O15 Cu2 2.317 1_555 1_555
O16 Cu1 2.235 1_555 1_555
O17 N5 1.265 1_555 1_555
O18 N5 1.213 1_555 1_555
O19 N5 1.229 1_555 1_555
O20 C29 1.478 1_555 1_555
N1 Dy1 2.660 1_555 1_555
N2 Dy1 2.684 1_555 1_555
N3 O9 1.270 1_555 1_555
N4 O12 1.269 1_555 1_555
C1 C2 1.484 1_555 1_555
C2 C3 1.418 1_555 1_555
C3 C4 1.374 1_555 1_555
C4 O2 1.303 1_555 1_555
C5 N1 1.343 1_555 1_555
C6 C5 1.389 1_555 1_555
C7 C6 1.381 1_555 1_555
C8 C7 1.374 1_555 1_555
C9 N1 1.344 1_555 1_555
C10 O3 1.316 1_555 1_555
C11 C10 1.371 1_555 1_555
C12 O4 1.252 1_555 1_555
C13 C12 1.492 1_555 1_555
C14 C15 1.465 1_555 1_555
C15 O5 1.263 1_555 1_555
C16 C15 1.404 1_555 1_555
C17 O6 1.293 1_555 1_555
C18 N2 1.335 1_555 1_555
C19 C18 1.397 1_555 1_555
C20 C19 1.385 1_555 1_555
C21 C20 1.376 1_555 1_555
C22 N2 1.342 1_555 1_555
C23 O7 1.312 1_555 1_555
C24 C23 1.371 1_555 1_555
C25 O8 1.264 1_555 1_555
C26 C25 1.495 1_555 1_555
C27 O15 1.243 1_555 1_555
C28 O16 1.384 1_555 1_555
C29 H31 0.960 1_555 1_555
H1 C1 0.959 1_555 1_555
H2 C1 0.960 1_555 1_555
H3 C1 0.960 1_555 1_555
H4 C3 0.930 1_555 1_555
H5 C6 0.930 1_555 1_555
H6 C7 0.930 1_555 1_555
H7 C8 0.930 1_555 1_555
H8 C11 0.930 1_555 1_555
H9 C13 0.960 1_555 1_555
H10 C13 0.961 1_555 1_555
H11 C13 0.959 1_555 1_555
H12 C14 0.960 1_555 1_555
H13 C14 0.960 1_555 1_555
H14 C14 0.961 1_555 1_555
H15 C16 0.930 1_555 1_555
H16 C19 0.931 1_555 1_555
H17 C20 0.929 1_555 1_555
H18 C21 0.930 1_555 1_555
H19 C24 0.930 1_555 1_555
H20 C26 0.960 1_555 1_555
H21 C26 0.960 1_555 1_555
H22 C26 0.959 1_555 1_555
H23 C27 0.960 1_555 1_555
H24 C27 0.960 1_555 1_555
H25 C27 0.960 1_555 1_555
H26 C28 0.960 1_555 1_555
H27 C28 0.961 1_555 1_555
H28 C28 0.960 1_555 1_555
H29 O16 0.931 1_555 1_555
H30 O15 0.929 1_555 1_555
H32 C29 0.959 1_555 1_555
H33 C29 0.960 1_555 1_555
H34 O20 0.960 1_555 1_555
Cu1 O7 1.934 1_555 1_555
Cu2 O6 1.927 1_555 1_555
O10 N3 1.274 1_555 1_555
O13 N4 1.269 1_555 1_555
C4 C5 1.495 1_555 1_555
C8 C9 1.392 1_555 1_555
C9 C10 1.497 1_555 1_555
C11 C12 1.435 1_555 1_555
C16 C17 1.409 1_555 1_555
C17 C18 1.494 1_555 1_555
C21 C22 1.391 1_555 1_555
C22 C23 1.490 1_555 1_555
C24 C25 1.421 1_555 1_555
#END

data_CSD_CIF_NALCIP
_audit_creation_date 2016-02-09
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD NALCIP
_database_code_depnum_ccdc_archive 'CCDC 1062181'
_chemical_formula_sum 'C21 H23 Fe1 N1 O1'
_chemical_formula_moiety
;
C21 H23 Fe1 N1 O1
;
_journal_coden_Cambridge 971
_journal_volume 55
_journal_year 2016
_journal_page_first 29
_journal_name_full 'Solid State Sciences '
loop_
_publ_author_name
"M.Etter"
"A.Nigar"
"N.Z.Ali"
"Z.Akhter"
"R.E.Dinnebier"
_chemical_name_systematic
;
1-(4-(pentanoylamino)phenyl)ferrocene
;
_chemical_name_common
;
Ferrocene-Phenylpentanamide
;
_cell_volume   1763.670
_exptl_crystal_colour 'orange'
_exptl_crystal_density_diffrn 1.323
_exptl_special_details
;
powder data

;
_exptl_crystal_description 'powder'
_diffrn_ambient_temperature 293
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.0143
_refine_ls_wR_factor_gt 0.0143
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 21/c'
_symmetry_Int_Tables_number 14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,1/2+y,1/2-z
3 -x,-y,-z
4 x,-1/2-y,-1/2+z
_cell_length_a 20.35397(91)
_cell_length_b 9.56622(40)
_cell_length_c 9.06376(46)
_cell_angle_alpha 90
_cell_angle_beta 92.0595(39)
_cell_angle_gamma 90
_cell_formula_units_Z 4
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
Fe 1.52
N 0.68
O 0.68
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Fe1 Fe 0.11779(31) -0.98347(79) -0.16566(68)
N1 N 0.46065(17) -1.17606(29) -0.2521(27)
O1 O 0.49856(18) -0.9498(16) -0.2258(22)
C1 C 0.0567(21) -0.8212(34) -0.2249(39)
C2 C 0.1263(22) -0.7769(34) -0.2212(41)
C3 C 0.1619(18) -0.8672(36) -0.3240(44)
C4 C 0.1143(15) -0.9675(36) -0.3912(30)
C5 C 0.0492(20) -0.9390(34) -0.3299(40)
C6 C 0.1673(15) -1.0004(45) 0.0343(37)
C7 C 0.0962(17) -1.0262(41) 0.0487(37)
C8 C 0.0772(20) -1.1437(35) -0.0500(44)
C9 C 0.1366(20) -1.1906(36) -0.1253(42)
C10 C 0.1923(23) -1.1020(36) -0.0732(46)
H1 H 0.01768 -0.77523 -0.16136
H2 H 0.14768 -0.69243 -0.15453
H3 H 0.21412 -0.86106 -0.34632
H4 H 0.12517 -1.04808 -0.47168
H5 H 0.00376 -0.99503 -0.35737
H6 H 0.19624 -0.92053 0.09271
H7 H 0.06346 -0.96864 0.11949
H8 H 0.02802 -1.18803 -0.06458
H9 H 0.13889 -1.27550 -0.20510
C11 C 0.2599(23) -1.1261(34) -0.1321(46)
C12 C 0.3112(15) -1.0350(36) -0.0940(33)
C13 C 0.3736(14) -1.0573(35) -0.1484(33)
C14 C 0.3846(16) -1.1707(35) -0.2410(41)
C15 C 0.3333(18) -1.2618(35) -0.2791(40)
C16 C 0.2709(17) -1.2395(42) -0.2247(44)
H10 H 0.30262 -0.94634 -0.02160
H11 H 0.41373 -0.98606 -0.11856
H12 H 0.34192 -1.35045 -0.35146
H13 H 0.23082 -1.31072 -0.25450
C17 C 0.51054(12) -1.0666(6) -0.2142(20)
C18 C 0.57713(48) -1.12548(67) -0.2677(14)
C19 C 0.59535(41) -1.06201(75) -0.41558(37)
C20 C 0.67151(61) -1.07214(66) -0.41464(37)
C21 C 0.6830(15) -1.1479(20) -0.5497(17)
H14 H 0.47890 -1.26720 -0.29074
H15 H 0.57293 -1.23839 -0.28008
H16 H 0.61582 -1.10202 -0.18530
H17 H 0.57940 -0.95352 -0.42349
H18 H 0.57371 -1.12279 -0.50655
H19 H 0.69048 -1.12949 -0.31846
H20 H 0.69334 -0.96833 -0.41841
H21 H 0.66269 -1.08909 -0.64356
H22 H 0.65929 -1.24981 -0.54554
H23 H 0.73566 -1.16175 -0.56152
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Fe1 C1 2.048 1_555 1_555
N1 C14 1.556 1_555 1_555
O1 C17 1.148 1_555 1_555
C1 C2 1.478 1_555 1_555
C2 Fe1 2.048 1_555 1_555
C3 Fe1 2.048 1_555 1_555
C4 Fe1 2.049 1_555 1_555
C5 Fe1 2.049 1_555 1_555
C6 Fe1 2.048 1_555 1_555
C7 Fe1 2.049 1_555 1_555
C8 Fe1 2.048 1_555 1_555
C9 Fe1 2.049 1_555 1_555
C10 Fe1 2.049 1_555 1_555
H1 C1 1.090 1_555 1_555
H2 C2 1.090 1_555 1_555
H3 C3 1.091 1_555 1_555
H4 C4 1.089 1_555 1_555
H5 C5 1.090 1_555 1_555
H6 C6 1.090 1_555 1_555
H7 C7 1.091 1_555 1_555
H8 C8 1.091 1_555 1_555
H9 C9 1.090 1_555 1_555
C11 C10 1.511 1_555 1_555
C12 C11 1.394 1_555 1_555
C13 C12 1.395 1_555 1_555
C14 C13 1.395 1_555 1_555
C15 C14 1.394 1_555 1_555
C16 C11 1.395 1_555 1_555
H10 C12 1.090 1_555 1_555
H11 C13 1.090 1_555 1_555
H12 C15 1.090 1_555 1_555
H13 C16 1.089 1_555 1_555
C17 N1 1.490 1_555 1_555
C18 C17 1.561 1_555 1_555
C19 C18 1.529 1_555 1_555
C20 C19 1.553 1_555 1_555
C21 C20 1.449 1_555 1_555
H14 N1 1.015 1_555 1_555
H15 C18 1.089 1_555 1_555
H16 C18 1.089 1_555 1_555
H17 C19 1.089 1_555 1_555
H18 C19 1.089 1_555 1_555
H19 C20 1.089 1_555 1_555
H20 C20 1.089 1_555 1_555
H21 C21 1.089 1_555 1_555
H22 C21 1.089 1_555 1_555
H23 C21 1.089 1_555 1_555
C1 C5 1.479 1_555 1_555
C2 C3 1.479 1_555 1_555
C3 C4 1.479 1_555 1_555
C4 C5 1.480 1_555 1_555
C6 C7 1.478 1_555 1_555
C6 C10 1.479 1_555 1_555
C7 C8 1.479 1_555 1_555
C8 C9 1.479 1_555 1_555
C9 C10 1.479 1_555 1_555
C15 C16 1.395 1_555 1_555
#END

data_CSD_CIF_NANYOR
_audit_creation_date 2005-09-27
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD NANYOR
_database_code_depnum_ccdc_archive 'CCDC 227137'
_chemical_formula_sum 'C48 H51 B1 F5 N1 O2 P2 Pd1'
_chemical_formula_moiety
;
C43 H39 B1 F5 N1 O2 P2 Pd1,C5 H12
;
_journal_coden_Cambridge 182
_journal_year 2005
_journal_page_first 2393
_journal_name_full 'Chem.Commun. '
loop_
_publ_author_name
"S.Pican"
"A.-C.Gaumont"
_chemical_name_systematic
;
(Borane(phenyl)(2-methoxyphenyl)phosphine)-(2-(2-(diphenylphosphino)phenyl)-4-
isopropyloxazoline)-(pentafluorophenyl)-palladium pentane solvate
;
_cell_volume   3283.471
_exptl_crystal_colour 'yellow'
_exptl_crystal_density_diffrn 1.438
_exptl_special_details
;
Absolute configuration

;
_exptl_crystal_description 'prism'
_exptl_crystal_preparation 'dichloromethane/heptane'
_diffrn_ambient_temperature ?
_diffrn_special_details
;
The study was carried out at room temperature,in the range 283-303K

;
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.0314
_refine_ls_wR_factor_gt 0.0314
_symmetry_cell_setting hexagonal
_symmetry_space_group_name_H-M 'P 32'
_symmetry_Int_Tables_number 145
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -y,x-y,2/3+z
3 -x+y,-x,1/3+z
_cell_length_a 11.9662(3)
_cell_length_b 11.9662(3)
_cell_length_c 26.4783(5)
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_formula_units_Z 3
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
B 0.83
F 0.64
N 0.68
O 0.68
P 1.05
Pd 1.50
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C 0.3823(5) 0.7130(5) 0.4849(2)
H1 H 0.39550 0.66730 0.45740
H2 H 0.39620 0.67880 0.51600
C2 C 0.6038(10) 0.8650(6) 0.4792(2)
H3 H 0.65930 0.95610 0.47450
H4 H 0.61380 0.81940 0.45140
H5 H 0.62640 0.83890 0.51010
C3 C 0.4762(13) 0.8368(12) 0.4818(4)
H6 H 0.46840 0.88170 0.51090
H7 H 0.45940 0.87360 0.45210
C4 C 0.2572(11) 0.6801(14) 0.4840(3)
H8 H 0.24210 0.71640 0.45380
H9 H 0.24060 0.71990 0.51280
C5 C 0.1667(10) 0.5460(14) 0.4850(7)
H10 H 0.08080 0.53290 0.48390
H11 H 0.17800 0.50890 0.51540
H12 H 0.18020 0.50530 0.45620
Pd1 Pd 0.61821(2) 0.36844(2) 0.304541(8)
P1 P 0.40547(9) 0.31557(9) 0.31016(3)
P2 P 0.83331(9) 0.41461(9) 0.29974(3)
F1 F 0.6642(2) 0.5473(2) 0.20870(7)
F2 F 0.7602(3) 0.8029(2) 0.19996(8)
F3 F 0.8260(3) 0.9546(2) 0.28380(9)
F4 F 0.7985(3) 0.8464(2) 0.37694(8)
F5 F 0.7065(2) 0.5925(2) 0.38656(7)
O1 O 0.4594(3) -0.0163(3) 0.35661(10)
O2 O 0.7282(3) 0.3583(3) 0.40516(9)
N1 N 0.5499(3) 0.1698(3) 0.31400(11)
C6 C 0.3415(3) 0.2119(4) 0.36657(13)
C7 C 0.2531(4) 0.2231(4) 0.39760(13)
H13 H 0.22160 0.27690 0.38800
C8 C 0.2113(4) 0.1541(5) 0.44322(14)
H14 H 0.15270 0.16220 0.46370
C9 C 0.2579(4) 0.0747(4) 0.45714(14)
H15 H 0.23180 0.03020 0.48760
C10 C 0.3444(4) 0.0598(4) 0.42618(14)
H16 H 0.37360 0.00410 0.43570
C11 C 0.3869(3) 0.1288(4) 0.38079(12)
C12 C 0.4703(4) 0.1000(4) 0.34901(13)
C13 C 0.5598(4) -0.0186(4) 0.32586(15)
H17 H 0.52690 -0.10080 0.30870
H18 H 0.63330 -0.00310 0.34640
C14 C 0.5962(4) 0.0907(4) 0.28810(14)
H19 H 0.69030 0.14090 0.28480
C15 C 0.5350(4) 0.0495(4) 0.23553(14)
H20 H 0.55370 0.12800 0.21710
C16 C 0.5977(5) -0.0149(5) 0.20674(17)
H21 H 0.55950 -0.03980 0.17380
H22 H 0.58470 -0.09000 0.22480
H23 H 0.68850 0.04460 0.20340
C17 C 0.3885(4) -0.0372(4) 0.23714(17)
H24 H 0.35570 -0.05870 0.20330
H25 H 0.35090 0.00740 0.25370
H26 H 0.36700 -0.11480 0.25540
C18 C 0.3602(4) 0.4388(4) 0.31880(14)
C19 C 0.4127(4) 0.5234(4) 0.35989(16)
H27 H 0.46720 0.51420 0.38240
C20 C 0.3838(5) 0.6199(5) 0.3669(2)
H28 H 0.41910 0.67580 0.39420
C21 C 0.3023(5) 0.6348(5) 0.3337(2)
H29 H 0.28280 0.70010 0.33870
C22 C 0.2506(5) 0.5519(5) 0.2935(2)
H30 H 0.19560 0.56110 0.27120
C23 C 0.2800(4) 0.4544(4) 0.28573(17)
H31 H 0.24540 0.39950 0.25810
C24 C 0.3093(4) 0.2223(4) 0.25629(13)
C25 C 0.1772(4) 0.1394(4) 0.25874(14)
H32 H 0.13420 0.12520 0.28940
C26 C 0.1091(4) 0.0776(4) 0.21529(15)
H33 H 0.02050 0.02150 0.21700
C27 C 0.1730(4) 0.0994(4) 0.16925(15)
H34 H 0.12700 0.05840 0.14020
C28 C 0.3048(4) 0.1821(4) 0.16672(14)
H35 H 0.34780 0.19580 0.13610
C29 C 0.3731(4) 0.2449(4) 0.21028(13)
H36 H 0.46150 0.30200 0.20850
C30 C 0.6819(3) 0.5582(3) 0.29762(13)
C31 C 0.6965(4) 0.6191(3) 0.25175(13)
C32 C 0.7436(4) 0.7488(4) 0.24619(14)
C33 C 0.7784(4) 0.8258(4) 0.28857(15)
C34 C 0.7648(4) 0.7716(4) 0.33544(14)
C35 C 0.7180(4) 0.6406(3) 0.33906(13)
C36 C 0.9478(3) 0.5809(3) 0.31840(13)
C37 C 0.9929(4) 0.6745(4) 0.28039(15)
H37 H 0.97210 0.64970 0.24680
C38 C 1.0686(4) 0.8040(4) 0.29246(16)
H38 H 1.09800 0.86580 0.26700
C39 C 1.1007(4) 0.8416(4) 0.34226(17)
H39 H 1.14990 0.92870 0.35040
C40 C 1.0594(4) 0.7496(4) 0.37977(16)
H40 H 1.08260 0.77450 0.41320
C41 C 0.9835(4) 0.6201(4) 0.36791(15)
H41 H 0.95620 0.55860 0.39350
C42 C 0.8542(4) 0.3168(3) 0.34805(13)
C43 C 0.9237(4) 0.2556(4) 0.33649(15)
H42 H 0.96320 0.26910 0.30510
C44 C 0.9354(4) 0.1742(4) 0.37109(15)
H43 H 0.98170 0.13340 0.36280
C45 C 0.8773(4) 0.1551(4) 0.41786(16)
H44 H 0.88550 0.10150 0.44110
C46 C 0.8068(4) 0.2142(4) 0.43085(14)
H45 H 0.76790 0.20020 0.46240
C47 C 0.7952(4) 0.2950(3) 0.39589(14)
C48 C 0.6655(4) 0.3388(4) 0.45281(14)
H46 H 0.62280 0.38860 0.45420
H47 H 0.72840 0.36590 0.47940
H48 H 0.60320 0.24900 0.45690
B1 B 0.8826(4) 0.3839(4) 0.23311(15)
H49 H 0.82360 0.29690 0.22280
H50 H 0.96840 0.39670 0.23460
H51 H 0.88020 0.44290 0.20920
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
C1 H1 0.970 1_555 1_555
H2 C1 0.970 1_555 1_555
C2 H3 0.960 1_555 1_555
H4 C2 0.959 1_555 1_555
H5 C2 0.962 1_555 1_555
C3 C1 1.341 1_555 1_555
H6 C3 0.970 1_555 1_555
H7 C3 0.970 1_555 1_555
C4 C1 1.344 1_555 1_555
H8 C4 0.969 1_555 1_555
H9 C4 0.971 1_555 1_555
C5 C4 1.418 1_555 1_555
H10 C5 0.960 1_555 1_555
H11 C5 0.961 1_555 1_555
H12 C5 0.961 1_555 1_555
Pd1 P1 2.301 1_555 1_555
P1 C6 1.846 1_555 1_555
P2 Pd1 2.350 1_555 1_555
F1 C31 1.362 1_555 1_555
F2 C32 1.352 1_555 1_555
F3 C33 1.356 1_555 1_555
F4 C34 1.345 1_555 1_555
F5 C35 1.361 1_555 1_555
O1 C12 1.346 1_555 1_555
O2 C47 1.373 1_555 1_555
N1 Pd1 2.107 1_555 1_555
C6 C7 1.398 1_555 1_555
C7 H13 0.929 1_555 1_555
C8 C7 1.406 1_555 1_555
H14 C8 0.929 1_555 1_555
C9 C8 1.371 1_555 1_555
H15 C9 0.930 1_555 1_555
C10 C9 1.400 1_555 1_555
H16 C10 0.929 1_555 1_555
C11 C6 1.402 1_555 1_555
C12 N1 1.292 1_555 1_555
C13 O1 1.463 1_555 1_555
H17 C13 0.970 1_555 1_555
H18 C13 0.970 1_555 1_555
C14 N1 1.482 1_555 1_555
H19 C14 0.980 1_555 1_555
C15 C14 1.535 1_555 1_555
H20 C15 0.980 1_555 1_555
C16 C15 1.522 1_555 1_555
H21 C16 0.960 1_555 1_555
H22 C16 0.960 1_555 1_555
H23 C16 0.960 1_555 1_555
C17 C15 1.527 1_555 1_555
H24 C17 0.960 1_555 1_555
H25 C17 0.959 1_555 1_555
H26 C17 0.961 1_555 1_555
C18 P1 1.822 1_555 1_555
C19 C18 1.403 1_555 1_555
H27 C19 0.930 1_555 1_555
C20 C19 1.374 1_555 1_555
H28 C20 0.931 1_555 1_555
C21 C20 1.389 1_555 1_555
H29 C21 0.930 1_555 1_555
C22 C21 1.373 1_555 1_555
H30 C22 0.931 1_555 1_555
C23 C18 1.379 1_555 1_555
H31 C23 0.931 1_555 1_555
C24 P1 1.822 1_555 1_555
C25 C24 1.385 1_555 1_555
H32 C25 0.930 1_555 1_555
C26 C25 1.390 1_555 1_555
H33 C26 0.930 1_555 1_555
C27 C26 1.393 1_555 1_555
H34 C27 0.930 1_555 1_555
C28 C27 1.382 1_555 1_555
H35 C28 0.930 1_555 1_555
C29 C24 1.391 1_555 1_555
H36 C29 0.930 1_555 1_555
C30 Pd1 2.010 1_555 1_555
C31 C30 1.382 1_555 1_555
C32 C31 1.369 1_555 1_555
C33 C32 1.378 1_555 1_555
C34 C33 1.372 1_555 1_555
C35 C30 1.392 1_555 1_555
C36 P2 1.832 1_555 1_555
C37 C36 1.398 1_555 1_555
H37 C37 0.931 1_555 1_555
C38 C37 1.386 1_555 1_555
H38 C38 0.930 1_555 1_555
C39 C38 1.384 1_555 1_555
H39 C39 0.930 1_555 1_555
C40 C39 1.378 1_555 1_555
H40 C40 0.931 1_555 1_555
C41 C36 1.386 1_555 1_555
H41 C41 0.931 1_555 1_555
C42 P2 1.833 1_555 1_555
C43 C42 1.389 1_555 1_555
H42 C43 0.929 1_555 1_555
C44 C43 1.394 1_555 1_555
H43 C44 0.930 1_555 1_555
C45 C44 1.382 1_555 1_555
H44 C45 0.929 1_555 1_555
C46 C45 1.388 1_555 1_555
H45 C46 0.930 1_555 1_555
C47 C42 1.410 1_555 1_555
C48 O2 1.426 1_555 1_555
H46 C48 0.960 1_555 1_555
H47 C48 0.961 1_555 1_555
H48 C48 0.960 1_555 1_555
B1 P2 1.952 1_555 1_555
H49 B1 0.960 1_555 1_555
H50 B1 0.960 1_555 1_555
H51 B1 0.959 1_555 1_555
C2 C3 1.391 1_555 1_555
C10 C11 1.402 1_555 1_555
C11 C12 1.472 1_555 1_555
C13 C14 1.527 1_555 1_555
C22 C23 1.392 1_555 1_555
C28 C29 1.396 1_555 1_555
C34 C35 1.379 1_555 1_555
C40 C41 1.385 1_555 1_555
C46 C47 1.395 1_555 1_555
#END

data_CSD_CIF_NAWDEV
_audit_creation_date 2006-01-31
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD NAWDEV
_database_code_depnum_ccdc_archive 'CCDC 274803'
_chemical_formula_sum 'C7 H5 Cl3 O2 S1'
_chemical_formula_moiety
;
C7 H5 Cl3 O2 S1
;
_journal_coden_Cambridge 1078
_journal_year 2005
_journal_name_full 'CSD Communication(Private Communication) '
loop_
_publ_author_name
"L.Berillon"
"P.Knochel"
"K.Polborn"
_chemical_name_systematic
;
3,4,5-Trichloro-2-ethoxycarbonylthiophene
;
_cell_volume    997.472
_exptl_crystal_colour 'colorless'
_exptl_crystal_density_diffrn 1.728
_exptl_special_details
;
contribution from Department Chemie, Universitat Munchen, Butenandtstr. 5- 
13, 81377 Munchen, Germany
;
_exptl_crystal_description 'platelet'
_diffrn_ambient_temperature 295
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.0382
_refine_ls_wR_factor_gt 0.0382
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 21/m'
_symmetry_Int_Tables_number 11
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,1/2+y,-z
3 -x,-y,-z
4 x,-1/2-y,z
_cell_length_a 10.983(2)
_cell_length_b 6.914(2)
_cell_length_c 13.172(4)
_cell_angle_alpha 90
_cell_angle_beta 94.26(3)
_cell_angle_gamma 90
_cell_formula_units_Z 4
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
Cl 0.99
O 0.68
S 1.02
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Cl1 Cl -0.13303(13) -0.25000 0.61009(10)
Cl2 Cl -0.32185(12) -0.25000 0.79461(11)
Cl3 Cl -0.17435(14) -0.25000 1.01957(10)
S1 S 0.05955(11) -0.25000 0.78023(10)
O1 O 0.1032(4) -0.25000 1.0767(3)
O2 O 0.2284(3) -0.25000 0.9492(3)
C1 C -0.0909(5) -0.25000 0.7372(4)
C2 C -0.1664(4) -0.25000 0.8131(4)
C3 C -0.1011(5) -0.25000 0.9095(4)
C4 C 0.0218(5) -0.25000 0.9049(4)
C5 C 0.1191(5) -0.25000 0.9881(4)
C6 C 0.3346(5) -0.25000 1.0215(4)
H1 H 0.33440 -0.36390 1.06440
H2 H 0.33440 -0.13610 1.06440
C7 C 0.4438(5) -0.25000 0.9619(5)
H3? H 0.51540 -0.22670 1.00660
H4? H 0.43590 -0.15010 0.91120
H5? H 0.45100 -0.37320 0.92930
Cl4 Cl 0.61895(13) 0.25000 0.31010(9)
Cl5 Cl 0.84638(12) 0.25000 0.48909(11)
Cl6 Cl 0.74744(13) 0.25000 0.71667(10)
S2 S 0.46119(12) 0.25000 0.48320(9)
O3 O 0.4799(3) 0.25000 0.7809(3)
O4 O 0.3292(3) 0.25000 0.6557(2)
C8 C 0.6028(5) 0.25000 0.4382(3)
C9 C 0.6955(5) 0.25000 0.5119(4)
C10 C 0.6510(5) 0.25000 0.6102(4)
C11 C 0.5264(4) 0.25000 0.6065(4)
C12 C 0.4466(5) 0.25000 0.6927(4)
C13 C 0.2396(5) 0.25000 0.7317(4)
H6 H 0.24990 0.36380 0.77450
H7 H 0.24990 0.13620 0.77450
C14 C 0.1165(5) 0.25000 0.6767(5)
H8? H 0.05580 0.27270 0.72420
H9? H 0.10180 0.12700 0.64430
H10? H 0.11220 0.35030 0.62620
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Cl1 C1 1.704 1_555 1_555
Cl2 C2 1.707 1_555 1_555
Cl3 C3 1.710 1_555 1_555
S1 C1 1.707 1_555 1_555
O1 C5 1.193 1_555 1_555
O2 C5 1.340 1_555 1_555
C1 C2 1.345 1_555 1_555
C2 C3 1.411 1_555 1_555
C3 C4 1.356 1_555 1_555
C4 S1 1.723 1_555 1_555
C5 C4 1.473 1_555 1_555
C6 O2 1.450 1_555 1_555
H1 C6 0.969 1_555 1_555
H2 C6 0.969 1_555 1_555
C7 C6 1.481 1_555 1_555
Cl4 C8 1.710 1_555 1_555
Cl5 C9 1.706 1_555 1_555
Cl6 C10 1.694 1_555 1_555
S2 C8 1.705 1_555 1_555
O3 C12 1.192 1_555 1_555
O4 C12 1.344 1_555 1_555
C8 C9 1.354 1_555 1_555
C9 C10 1.418 1_555 1_555
C10 C11 1.366 1_555 1_555
C11 S2 1.726 1_555 1_555
C12 C11 1.485 1_555 1_555
C13 O4 1.455 1_555 1_555
H6 C13 0.970 1_555 1_555
H7 C13 0.970 1_555 1_555
C14 C13 1.486 1_555 1_555
#END

data_CSD_CIF_NEFNIV
_audit_creation_date 1998-04-22
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD NEFNIV
_chemical_formula_sum 'C18 H34 N1 O1 P1 W1'
_chemical_formula_moiety
;
C18 H34 N1 O1 P1 W1
;
_journal_coden_Cambridge 4
_journal_volume 119
_journal_year 1997
_journal_page_first 5071
_journal_name_full 'J.Am.Chem.Soc. '
loop_
_publ_author_name
"E.Tran"
"P.Legzdins"
_chemical_name_systematic
;
(η⁵-Pentamethyl-cyclopentadienyl)-(2,2-dimethylpropylidene)-(trimethylphosp
hine)-nitrosyl-tungsten
;
_cell_volume   1054.826
_exptl_crystal_colour 'yellow'
_exptl_crystal_density_diffrn 1.559
_exptl_crystal_description 'irregular'
_exptl_crystal_preparation 'pentane/diethyl ether'
_diffrn_ambient_temperature 173
_diffrn_special_details
;
The complex is racemically twinned in a 50

;
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.0404
_refine_ls_wR_factor_gt 0.0404
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 21'
_symmetry_Int_Tables_number 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,1/2+y,-z
_cell_length_a 8.5740(3)
_cell_length_b 13.9660(5)
_cell_length_c 8.9140(3)
_cell_angle_alpha 90
_cell_angle_beta 98.804(1)
_cell_angle_gamma 90
_cell_formula_units_Z 2
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
N 0.68
O 0.68
P 1.05
W 1.37
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
W1 W 0.2585(1) 0.7502(1) 0.8145(1)
N1 N 0.1241(14) 0.6759(14) 0.8881(13)
O1 O 0.0092(15) 0.6264(12) 0.9074(16)
C1 C 0.1651(11) 0.7598(14) 0.5482(9)
C2 C 0.2745(18) 0.8349(11) 0.5819(24)
C3 C 0.4274(13) 0.7918(9) 0.6318(18)
C4 C 0.4056(13) 0.6894(9) 0.6231(17)
C5 C 0.2457(16) 0.6705(9) 0.5739(16)
C6 C -0.0085(12) 0.7403(24) 0.4815(13)
C7 C 0.1975(28) 0.9323(13) 0.5624(23)
C8 C 0.5592(22) 0.8641(18) 0.6465(65)
C9 C 0.5613(23) 0.6401(15) 0.6738(25)
C10 C 0.2139(35) 0.5651(13) 0.5326(26)
P1 P 0.1452(4) 0.8959(3) 0.9325(4)
C11 C 0.2634(18) 1.0019(12) 0.9601(21)
C12 C -0.0466(21) 0.9376(16) 0.8316(20)
C13 C 0.0910(18) 0.8649(14) 1.1145(14)
C14 C 0.4394(10) 0.7401(15) 0.9772(9)
C15 C 0.4909(15) 0.7001(10) 1.1260(14)
C16 C 0.3625(18) 0.6469(11) 1.1854(16)
C17 C 0.6273(19) 0.6349(14) 1.1134(19)
C18 C 0.5534(16) 0.7769(14) 1.2504(13)
H1 H -0.0180(2) 0.7167(24) 0.3767(13)
H2 H -0.0577(12) 0.8037(24) 0.4818(13)
H3 H -0.0618(12) 0.6958(24) 0.5422(13)
H4 H 0.2190(28) 0.9543(13) 0.4629(23)
H5 H 0.2556(28) 0.9724(13) 0.6426(23)
H6 H 0.0839(28) 0.9370(13) 0.5660(23)
H7 H 0.5948(22) 0.8711(18) 0.5474(25)
H8 H 0.6409(22) 0.8310(18) 0.7171(25)
H9 H 0.5399(22) 0.9276(18) 0.6870(25)
H10 H 0.5707(23) 0.5942(15) 0.5923(25)
H11 H 0.5469(23) 0.6053(15) 0.7664(25)
H12 H 0.6576(23) 0.6791(15) 0.6937(25)
H13 H 0.2284(35) 0.5509(13) 0.4277(26)
H14 H 0.1020(35) 0.5582(13) 0.5425(26)
H15 H 0.2769(35) 0.5203(13) 0.6021(26)
H16 H 0.2150(18) 1.0473(12) 1.0235(21)
H17 H 0.2697(18) 1.0313(12) 0.8611(21)
H18 H 0.3700(18) 0.9856(12) 1.0105(21)
H19 H -0.1048(21) 0.9699(16) 0.9036(20)
H20 H -0.1075(21) 0.8822(16) 0.7872(20)
H21 H -0.0301(21) 0.9823(16) 0.7505(20)
H22 H 0.0539(18) 0.9225(14) 1.1614(14)
H23 H 0.1833(18) 0.8388(14) 1.1806(14)
H24 H 0.0065(18) 0.8169(14) 1.1005(14)
H25 H 0.5309(67) 0.7712(65) 0.9504(96)
H26 H 0.2758(18) 0.6908(11) 1.1973(16)
H27 H 0.4040(18) 0.6184(11) 1.2842(16)
H28 H 0.3234(18) 0.5960(11) 1.1133(16)
H29 H 0.6010(19) 0.5926(14) 1.0251(19)
H30 H 0.6500(19) 0.5960(14) 1.2060(19)
H31 H 0.7204(19) 0.6733(14) 1.1016(19)
H32 H 0.6539(16) 0.8036(14) 1.2299(13)
H33 H 0.5689(16) 0.7466(14) 1.3513(13)
H34 H 0.4752(16) 0.8285(14) 1.2480(13)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
W1 N1 1.751 1_555 1_555
N1 O1 1.237 1_555 1_555
C1 W1 2.390 1_555 1_555
C2 W1 2.409 1_555 1_555
C3 W1 2.410 1_555 1_555
C4 W1 2.425 1_555 1_555
C5 W1 2.404 1_555 1_555
C6 C1 1.540 1_555 1_555
C7 C2 1.510 1_555 1_555
C8 C3 1.506 1_555 1_555
C9 C4 1.509 1_555 1_555
C10 C5 1.532 1_555 1_555
P1 W1 2.550 1_555 1_555
C11 P1 1.790 1_555 1_555
C12 P1 1.844 1_555 1_555
C13 P1 1.807 1_555 1_555
C14 W1 1.960 1_555 1_555
C15 C14 1.445 1_555 1_555
C16 C15 1.491 1_555 1_555
C17 C15 1.500 1_555 1_555
C18 C15 1.577 1_555 1_555
H1 C6 0.982 1_555 1_555
H2 C6 0.981 1_555 1_555
H3 C6 0.982 1_555 1_555
H4 C7 0.982 1_555 1_555
H5 C7 0.982 1_555 1_555
H6 C7 0.982 1_555 1_555
H7 C8 0.983 1_555 1_555
H8 C8 0.983 1_555 1_555
H9 C8 0.981 1_555 1_555
H10 C9 0.981 1_555 1_555
H11 C9 0.982 1_555 1_555
H12 C9 0.982 1_555 1_555
H13 C10 0.982 1_555 1_555
H14 C10 0.982 1_555 1_555
H15 C10 0.982 1_555 1_555
H16 C11 0.983 1_555 1_555
H17 C11 0.982 1_555 1_555
H18 C11 0.981 1_555 1_555
H19 C12 0.981 1_555 1_555
H20 C12 0.982 1_555 1_555
H21 C12 0.982 1_555 1_555
H22 C13 0.982 1_555 1_555
H23 C13 0.982 1_555 1_555
H24 C13 0.981 1_555 1_555
H25 C14 0.958 1_555 1_555
H26 C16 0.982 1_555 1_555
H27 C16 0.982 1_555 1_555
H28 C16 0.982 1_555 1_555
H29 C17 0.982 1_555 1_555
H30 C17 0.982 1_555 1_555
H31 C17 0.981 1_555 1_555
H32 C18 0.981 1_555 1_555
H33 C18 0.984 1_555 1_555
H34 C18 0.982 1_555 1_555
C1 C2 1.409 1_555 1_555
C1 C5 1.427 1_555 1_555
C2 C3 1.449 1_555 1_555
C3 C4 1.443 1_555 1_555
C4 C5 1.399 1_555 1_555
#END

data_CSD_CIF_NEFNIV01
_audit_creation_date 2002-04-16
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD NEFNIV01
_chemical_formula_sum 'C18 H34 N1 O1 P1 W1'
_chemical_formula_moiety
;
C18 H34 N1 O1 P1 W1
;
_journal_coden_Cambridge 4
_journal_volume 123
_journal_year 2001
_journal_page_first 612
_journal_name_full 'J.Am.Chem.Soc. '
loop_
_publ_author_name
"C.S.Adams"
"P.Legzdins"
"E.Tran"
_chemical_name_systematic
;
(η⁵-Pentamethylcyclopentadienyl)-(nitrosyl)-(trimethylphosphine)-(neopentyl
idene)-tungsten
;
_cell_volume   1054.826
_exptl_crystal_colour 'yellow'
_exptl_crystal_density_diffrn 1.559
_exptl_crystal_description 'irregular'
_exptl_crystal_preparation 'diethyl ether'
_diffrn_ambient_temperature 173
_diffrn_special_details
;
The complex is racemically twinned

;
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.0403
_refine_ls_wR_factor_gt 0.0403
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 21'
_symmetry_Int_Tables_number 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,1/2+y,-z
_cell_length_a 8.5740(3)
_cell_length_b 13.9660(5)
_cell_length_c 8.9140(3)
_cell_angle_alpha 90
_cell_angle_beta 98.804(1)
_cell_angle_gamma 90
_cell_formula_units_Z 2
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
N 0.68
O 0.68
P 1.05
W 1.47
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
W1 W 0.2584(1) 0.7503(2) 0.8145(1)
N1 N 0.1248(13) 0.6735(14) 0.8898(13)
O1 O 0.0095(15) 0.6260(12) 0.9063(16)
C1 C 0.1642(9) 0.7463(13) 0.5468(9)
C2 C 0.2515(16) 0.8288(11) 0.5859(21)
C3 C 0.4155(13) 0.8009(11) 0.6336(18)
C4 C 0.4177(13) 0.6978(11) 0.6218(21)
C5 C 0.2644(17) 0.6655(12) 0.5704(21)
C6 C -0.0104(11) 0.7399(26) 0.4811(11)
C7 C 0.2017(30) 0.9308(12) 0.5497(18)
C8 C 0.5570(21) 0.8632(18) 0.6594(16)
C9 C 0.5657(23) 0.6403(14) 0.6610(15)
C10 C 0.2138(32) 0.5614(14) 0.5492(25)
P1 P 0.1449(4) 0.8963(3) 0.9327(4)
C11 C 0.2630(18) 1.0022(12) 0.9594(20)
C12 C -0.0462(19) 0.9389(16) 0.8346(19)
C13 C 0.0913(17) 0.8655(13) 1.1157(14)
C14 C 0.4388(11) 0.7389(17) 0.9777(10)
C15 C 0.4914(15) 0.7008(10) 1.1253(14)
C16 C 0.3621(18) 0.6467(11) 1.1840(16)
C17 C 0.6271(18) 0.6339(14) 1.1142(18)
C18 C 0.5533(16) 0.7784(12) 1.2495(13)
H1 H -0.0218(11) 0.7347(26) 0.3704(11)
H2 H -0.0670(11) 0.7967(26) 0.5084(11)
H3 H -0.0545(11) 0.6826(26) 0.5224(11)
H4 H 0.2383(30) 0.9520(12) 0.4562(18)
H5 H 0.2467(30) 0.9723(12) 0.6340(18)
H6 H 0.0862(30) 0.9343(12) 0.5366(18)
H7 H 0.6486(21) 0.8251(18) 0.7036(16)
H8 H 0.5393(21) 0.9146(18) 0.7297(16)
H9 H 0.5767(21) 0.8911(18) 0.5631(16)
H10 H 0.5953(23) 0.6148(14) 0.5669(15)
H11 H 0.5482(23) 0.5872(14) 0.7284(15)
H12 H 0.6507(23) 0.6813(14) 0.7115(15)
H13 H 0.1778(32) 0.5497(14) 0.4411(25)
H14 H 0.1283(32) 0.5468(14) 0.6070(25)
H15 H 0.3048(32) 0.5204(14) 0.5844(25)
H16 H 0.2121(18) 1.0490(12) 1.018(2)
H17 H 0.2742(18) 1.0296(12) 0.8603(20)
H18 H 0.3675(18) 0.9861(12) 1.0145(20)
H19 H -0.1011(19) 0.9741(16) 0.9060(19)
H20 H -0.1100(19) 0.8836(16) 0.7949(19)
H21 H -0.0300(19) 0.9811(16) 0.7505(19)
H22 H 0.0562(17) 0.9231(13) 1.1638(14)
H23 H 0.1830(17) 0.8382(13) 1.1807(14)
H24 H 0.0056(17) 0.8184(13) 1.1015(14)
H25 H 0.5253(11) 0.7717(17) 0.9461(10)
H26 H 0.2775(18) 0.6911(11) 1.1993(16)
H27 H 0.4041(18) 0.6161(11) 1.2807(16)
H28 H 0.3202(18) 0.5975(11) 1.1102(16)
H29 H 0.6019(18) 0.5941(14) 1.0231(18)
H30 H 0.6456(18) 0.5928(14) 1.2042(18)
H31 H 0.7222(18) 0.6716(14) 1.1073(18)
H32 H 0.6518(16) 0.8064(12) 1.2265(13)
H33 H 0.5723(16) 0.7485(12) 1.3501(13)
H34 H 0.4737(16) 0.8289(12) 1.2484(13)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
W1 N1 1.774 1_555 1_555
N1 O1 1.218 1_555 1_555
C1 W1 2.400 1_555 1_555
C2 W1 2.307 1_555 1_555
C3 W1 2.362 1_555 1_555
C4 W1 2.464 1_555 1_555
C5 W1 2.485 1_555 1_555
C6 C1 1.524 1_555 1_555
C7 C2 1.508 1_555 1_555
C8 C3 1.482 1_555 1_555
C9 C4 1.497 1_555 1_555
C10 C5 1.521 1_555 1_555
P1 W1 2.555 1_555 1_555
C11 P1 1.788 1_555 1_555
C12 P1 1.834 1_555 1_555
C13 P1 1.813 1_555 1_555
C14 W1 1.961 1_555 1_555
C15 C14 1.427 1_555 1_555
C16 C15 1.500 1_555 1_555
C17 C15 1.507 1_555 1_555
C18 C15 1.582 1_555 1_555
H1 C6 0.979 1_555 1_555
H2 C6 0.980 1_555 1_555
H3 C6 0.981 1_555 1_555
H4 C7 0.980 1_555 1_555
H5 C7 0.980 1_555 1_555
H6 C7 0.980 1_555 1_555
H7 C8 0.980 1_555 1_555
H8 C8 0.980 1_555 1_555
H9 C8 0.981 1_555 1_555
H10 C9 0.980 1_555 1_555
H11 C9 0.980 1_555 1_555
H12 C9 0.980 1_555 1_555
H13 C10 0.980 1_555 1_555
H14 C10 0.980 1_555 1_555
H15 C10 0.980 1_555 1_555
H16 C11 0.980 1_555 1_555
H17 C11 0.981 1_555 1_555
H18 C11 0.980 1_555 1_555
H19 C12 0.980 1_555 1_555
H20 C12 0.981 1_555 1_555
H21 C12 0.980 1_555 1_555
H22 C13 0.980 1_555 1_555
H23 C13 0.980 1_555 1_555
H24 C13 0.980 1_555 1_555
H25 C14 0.950 1_555 1_555
H26 C16 0.980 1_555 1_555
H27 C16 0.980 1_555 1_555
H28 C16 0.981 1_555 1_555
H29 C17 0.981 1_555 1_555
H30 C17 0.979 1_555 1_555
H31 C17 0.980 1_555 1_555
H32 C18 0.980 1_555 1_555
H33 C18 0.980 1_555 1_555
H34 C18 0.980 1_555 1_555
C1 C2 1.389 1_555 1_555
C1 C5 1.414 1_555 1_555
C2 C3 1.458 1_555 1_555
C3 C4 1.444 1_555 1_555
C4 C5 1.399 1_555 1_555
#END

data_CSD_CIF_NEPJOH
_audit_creation_date 2001-11-12
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD NEPJOH
_database_code_depnum_ccdc_archive 'CCDC 147008'
_chemical_formula_sum 'C132 H192 N4 Ni24 O50 Pt14'
_chemical_formula_moiety
;
C44 Ni24 O44 Pt14 4-,4(C16 H36 N1 1+),6(C4 H8 O1)
;
_journal_coden_Cambridge 182
_journal_year 2001
_journal_page_first 1776
_journal_name_full 'Chem.Commun. '
loop_
_publ_author_name
"C.Femoni"
"M.C.Iapalucci"
"G.Longoni"
"P.H.Svensson"
_chemical_name_systematic
;
tetrakis(Tetra-n-butylammonium) 
octadecakis(μ₂-carbonyl)-hexacosacarbonyl-tetracosa-nickel-tetradeca-platin
um tetrahydrofuran solvate
;
_cell_volume  17326.961
_exptl_crystal_colour 'black'
_exptl_crystal_density_diffrn 2.597
_exptl_crystal_description 'hexagonal'
_diffrn_ambient_temperature 293
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.0487
_refine_ls_wR_factor_gt 0.0487
_symmetry_cell_setting orthorhombic
_symmetry_space_group_name_H-M 'P b c a'
_symmetry_Int_Tables_number 61
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2+x,y,1/2-z
3 x,1/2-y,1/2+z
4 1/2-x,1/2+y,z
5 -x,-y,-z
6 -1/2-x,-y,-1/2+z
7 -x,-1/2+y,-1/2-z
8 -1/2+x,-1/2-y,-z
_cell_length_a 29.4645(8)
_cell_length_b 18.5814(5)
_cell_length_c 31.6479(9)
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
N 0.68
Ni 1.37
O 0.68
Pt 1.50
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Pt1 Pt 0.53890(2) 0.91626(3) 0.005247(17)
Pt2 Pt 0.52705(2) 1.04187(3) 0.050323(17)
Pt3 Pt 0.54604(2) 1.04632(3) -0.033962(17)
Pt4 Pt 0.51965(2) 0.91154(3) 0.089836(18)
Pt5 Pt 0.46885(2) 0.82452(4) -0.01410(2)
Pt6 Pt 0.56256(2) 0.92207(4) -0.07862(2)
Pt7 Pt 0.61381(2) 1.01114(4) 0.02262(2)
Ni1 Ni 0.51243(7) 1.03712(10) 0.13060(6)
Ni2 Ni 0.62904(7) 1.01593(11) -0.05709(6)
Ni3 Ni 0.52815(7) 0.79014(10) 0.04068(6)
Ni4 Ni 0.59317(7) 1.00035(11) 0.09998(6)
Ni5 Ni 0.55406(6) 1.16756(10) -0.07364(6)
Ni6 Ni 0.56486(7) 1.04430(11) -0.11416(6)
Ni7 Ni 0.61255(7) 1.13819(11) -0.01791(6)
Ni8 Ni 0.51057(7) 1.15948(11) 0.09580(6)
Ni9 Ni 0.62307(7) 0.88481(11) -0.01895(6)
Ni10 Ni 0.55473(7) 0.80114(11) -0.03980(6)
Ni11 Ni 0.59238(7) 1.13230(11) 0.06614(6)
Ni12 Ni 0.59994(6) 0.87101(10) 0.05742(6)
O1 O 0.6894(4) 1.0017(7) 0.0853(3)
O2 O 0.5499(4) 1.1554(7) 0.1766(4)
O3 O 0.4979(5) 0.9845(8) 0.2165(4)
O4 O 0.6000(4) 0.9320(7) -0.1660(4)
O5 O 0.6421(4) 0.8200(7) 0.1346(4)
O6 O 0.5939(5) 1.1348(9) -0.1820(5)
O7 O 0.6613(5) 1.1688(8) 0.1267(4)
O8 O 0.6552(4) 0.7589(7) 0.0226(4)
O9 O 0.5387(4) 1.2895(8) -0.1298(4)
O10 O 0.4732(4) 0.6704(7) 0.0132(4)
O11 O 0.5374(4) 0.8369(7) 0.1710(4)
O12 O 0.5748(4) 0.6860(8) 0.0924(4)
O13 O 0.6017(5) 0.7903(8) -0.1177(4)
O14 O 0.6911(5) 1.0360(8) -0.1262(5)
O15 O 0.7014(6) 0.8609(10) -0.0702(5)
O16 O 0.6436(5) 1.2184(8) -0.0895(4)
O17 O 0.6170(5) 0.9968(8) 0.1884(4)
O18 O 0.7098(5) 1.0169(7) -0.0078(4)
O19 O 0.4995(6) 1.3044(11) 0.1221(6)
O20 O 0.4082(4) 0.7158(7) -0.0535(4)
O21 O 0.5802(5) 0.6498(8) -0.0368(4)
O22 O 0.6967(6) 1.1905(10) 0.0176(5)
C1 C 0.5450(6) 1.2409(11) -0.1069(6)
C2 C 0.5831(5) 0.9555(9) -0.1345(5)
C3 C 0.6499(5) 1.0009(9) 0.0766(5)
C4 C 0.5047(7) 1.0056(12) 0.1820(6)
C5 C 0.5312(6) 1.1268(10) 0.1478(5)
C6 C 0.5822(5) 0.8232(9) -0.0909(5)
C7 C 0.5811(6) 1.0985(11) -0.1531(6)
C8 C 0.6657(6) 1.0249(10) -0.0998(5)
C9 C 0.5310(6) 0.8662(9) 0.1389(5)
C10 C 0.5563(6) 0.7280(11) 0.0716(6)
C11 C 0.6255(6) 0.8437(9) 0.1035(5)
C12 C 0.6333(6) 1.154(1) 0.1012(6)
C13 C 0.6357(6) 0.8122(10) 0.0210(5)
C14 C 0.4850(6) 0.7320(9) 0.0149(5)
C15 C 0.6697(7) 0.8714(11) -0.0493(6)
C16 C 0.6707(6) 1.0176(10) -0.0132(6)
C17 C 0.6063(6) 0.9984(11) 0.1534(6)
C18 C 0.6151(6) 1.1913(11) -0.0675(6)
C19 C 0.4210(5) 0.7787(9) -0.0468(5)
C20 C 0.5695(6) 0.7117(11) -0.0355(6)
C21 C 0.6616(6) 1.1700(11) 0.0028(6)
C22 C 0.5041(7) 1.2457(12) 0.1103(6)
N1 N 0.6367(5) 0.7203(9) -0.2304(5)
C23 C 0.6712(7) 0.6901(12) -0.2608(7)
H1 H 0.65610 0.65650 -0.27960
H2 H 0.68300 0.72910 -0.27790
C24 C 0.7112(8) 0.6516(14) -0.2396(8)
H3 H 0.69950 0.61260 -0.22220
H4 H 0.72670 0.68520 -0.22110
C25 C 0.7446(9) 0.6215(15) -0.2707(8)
H5 H 0.75580 0.66100 -0.28780
H6 H 0.77020 0.60250 -0.25490
C26 C 0.7271(11) 0.5598(19) -0.3019(10)
H7 H 0.75100 0.54670 -0.32090
H8 H 0.71810 0.51850 -0.28570
H9 H 0.70160 0.57730 -0.31770
C27 C 0.6627(7) 0.7795(11) -0.2054(6)
H10 H 0.64220 0.79830 -0.18410
H11 H 0.68750 0.75630 -0.19060
C28 C 0.6815(7) 0.8408(11) -0.2286(6)
H12 H 0.65730 0.86980 -0.24060
H13 H 0.70090 0.82430 -0.25140
C29 C 0.7105(8) 0.8874(13) -0.1947(7)
H14 H 0.69240 0.89760 -0.16990
H15 H 0.73750 0.86130 -0.18610
C30 C 0.7227(10) 0.9538(17) -0.2164(10)
H16 H 0.73940 0.98430 -0.19750
H17 H 0.69560 0.97810 -0.22540
H18 H 0.74110 0.94270 -0.24060
C31 C 0.6021(7) 0.7539(13) -0.2578(7)
H19 H 0.61700 0.78980 -0.27530
H20 H 0.59000 0.71730 -0.27650
C32 C 0.5621(7) 0.7903(12) -0.2346(7)
H21 H 0.54970 0.75670 -0.21420
H22 H 0.57350 0.83160 -0.21920
C33 C 0.5215(10) 0.8168(16) -0.2661(9)
H23 H 0.49800 0.84150 -0.25020
H24 H 0.50800 0.77600 -0.28040
C34 C 0.5433(11) 0.8677(18) -0.2978(10)
H25 H 0.52080 0.88440 -0.31730
H26 H 0.55620 0.90800 -0.28310
H27 H 0.56680 0.84270 -0.31290
C35 C 0.6192(7) 0.6679(11) -0.1992(6)
H28 H 0.60070 0.69400 -0.17900
H29 H 0.64500 0.64860 -0.18390
C36 C 0.5912(9) 0.6045(14) -0.2156(8)
H30 H 0.56120 0.62090 -0.22360
H31 H 0.60570 0.58410 -0.24040
C37 C 0.5874(12) 0.5486(19) -0.1821(10)
H32 H 0.61770 0.53230 -0.17490
H33 H 0.57460 0.57080 -0.15710
C38 C 0.5611(16) 0.488(2) -0.1925(14)
H34 H 0.55990 0.45640 -0.16880
H35 H 0.57440 0.46410 -0.21620
H36 H 0.53090 0.50370 -0.19970
N2 N 0.6506(6) 1.4687(9) 0.0347(5)
C39 C 0.6730(7) 1.5392(11) 0.0488(6)
H37 H 0.70320 1.54070 0.03660
H38 H 0.65590 1.57860 0.03650
C40 C 0.6774(7) 1.5532(12) 0.0939(6)
H39 H 0.69240 1.51260 0.10700
H40 H 0.64730 1.55700 0.10610
C41 C 0.7040(7) 1.6220(12) 0.1044(6)
H41 H 0.69140 1.66200 0.08860
H42 H 0.73540 1.61600 0.09560
C42 C 0.7025(8) 1.6398(14) 0.1528(8)
H43 H 0.71920 1.68320 0.15810
H44 H 0.71580 1.60090 0.16840
H45 H 0.67150 1.64620 0.16150
C43 C 0.6037(7) 1.4627(11) 0.0517(6)
H46 H 0.59130 1.41630 0.04360
H47 H 0.60520 1.46380 0.08230
C44 C 0.5709(8) 1.5216(13) 0.0370(7)
H48 H 0.58120 1.56830 0.04680
H49 H 0.56950 1.52260 0.00640
C45 C 0.5222(11) 1.5038(19) 0.0562(10)
H50 H 0.51250 1.46070 0.04150
H51 H 0.50270 1.54210 0.04590
C46 C 0.5097(15) 1.494(2) 0.0937(13)
H52 H 0.47790 1.48290 0.09420
H53 H 0.52650 1.45500 0.10580
H54 H 0.51500 1.53710 0.10970
C47 C 0.6522(8) 1.4713(13) -0.0134(7)
H55 H 0.63490 1.51270 -0.02290
H56 H 0.68340 1.47820 -0.02220
C48 C 0.6336(9) 1.4044(14) -0.0350(7)
H57 H 0.60250 1.39640 -0.02610
H58 H 0.65140 1.36280 -0.02670
C49 C 0.6354(9) 1.4134(15) -0.0835(8)
H59 H 0.61750 1.37550 -0.09640
H60 H 0.62150 1.45910 -0.09090
C50 C 0.6802(9) 1.4113(16) -0.1005(9)
H61 H 0.67890 1.41750 -0.13060
H62 H 0.69390 1.36570 -0.09410
H63 H 0.69810 1.44920 -0.08830
C51 C 0.6767(7) 1.4072(12) 0.0540(6)
H64 H 0.66040 1.36330 0.04730
H65 H 0.67520 1.41300 0.08440
C52 C 0.7291(9) 1.3940(16) 0.0419(9)
H66 H 0.73180 1.38350 0.01200
H67 H 0.74670 1.43680 0.04800
C53 C 0.7466(12) 1.3310(19) 0.0678(11)
H68 H 0.73080 1.28830 0.05800
H69 H 0.77830 1.32460 0.06050
C54 C 0.7443(13) 1.331(2) 0.1050(12)
H70 H 0.75580 1.28660 0.11590
H71 H 0.71320 1.33690 0.11340
H72 H 0.76190 1.37040 0.11600
O23 O 0.7982(8) 0.7231(14) 0.2657(8)
C55 C 0.8155(12) 0.680(2) 0.2342(11)
H73 H 0.79380 0.64370 0.22600
H74 H 0.82310 0.70890 0.20950
C56 C 0.8557(11) 0.6481(19) 0.252(1)
H75 H 0.84980 0.59850 0.25970
H76 H 0.88020 0.64900 0.23160
C57 C 0.868(1) 0.6896(17) 0.2893(10)
H77 H 0.87540 0.65780 0.31260
H78 H 0.89410 0.71990 0.28350
C58 C 0.8292(11) 0.7325(18) 0.2992(10)
H79 H 0.81580 0.71690 0.32570
H80 H 0.83760 0.78270 0.30180
O24 O 0.6284(12) 0.4600(19) 0.1855(11)
C59 C 0.5991(17) 0.425(3) 0.2207(15)
H81 H 0.57530 0.45720 0.22990
H82 H 0.61770 0.41210 0.24490
C60 C 0.5817(13) 0.366(2) 0.2030(13)
H83 H 0.55130 0.37610 0.19270
H84 H 0.58030 0.32740 0.22330
C61 C 0.6153(11) 0.3454(18) 0.1639(10)
H85 H 0.63940 0.31300 0.17250
H86 H 0.59890 0.32510 0.14010
C62 C 0.6302(7) 0.4109(12) 0.1562(6)
H87 H 0.66170 0.40670 0.14750
H88 H 0.61350 0.42900 0.13200
O25 O 0.7518(8) 1.1848(14) -0.0726(8)
C63 C 0.7606(9) 1.1893(15) -0.1209(8)
H89 H 0.73460 1.17130 -0.13650
H90 H 0.76620 1.23870 -0.12940
C64 C 0.7968(6) 1.1488(11) -0.1280(6)
H91 H 0.78730 1.10210 -0.13850
H92 H 0.81560 1.17120 -0.14950
C65 C 0.8218(10) 1.1399(18) -0.0917(10)
H93 H 0.84490 1.17690 -0.08950
H94 H 0.83650 1.09320 -0.09160
C66 C 0.7919(8) 1.1452(15) -0.0591(8)
H95 H 0.78320 1.09740 -0.04980
H96 H 0.80620 1.16980 -0.03560
Pt1D Pt 0.46110(2) 1.08374(3) -0.005247(17)
Pt2D Pt 0.47295(2) 0.95813(3) -0.050323(17)
Pt3D Pt 0.45396(2) 0.95368(3) 0.033962(17)
Pt5D Pt 0.53115(2) 1.17548(4) 0.01410(2)
Pt4D Pt 0.48035(2) 1.08846(3) -0.089836(18)
Pt7D Pt 0.38619(2) 0.98886(4) -0.02262(2)
Pt6D Pt 0.43744(2) 1.07793(4) 0.07862(2)
Ni5D Ni 0.44594(6) 0.83244(10) 0.07364(6)
Ni1D Ni 0.48757(7) 0.96288(10) -0.13060(6)
Ni4D Ni 0.40683(7) 0.99965(11) -0.09998(6)
Ni3D Ni 0.47185(7) 1.20986(10) -0.04068(6)
Ni9D Ni 0.37693(7) 1.11519(11) 0.01895(6)
Ni2D Ni 0.37096(7) 0.98407(11) 0.05709(6)
Ni6D Ni 0.43514(7) 0.95570(11) 0.11416(6)
Ni7D Ni 0.38745(7) 0.86181(11) 0.01791(6)
Ni11D Ni 0.40762(7) 0.86770(11) -0.06614(6)
Ni8D Ni 0.48943(7) 0.84052(11) -0.09580(6)
Ni12D Ni 0.40006(6) 1.12899(10) -0.05742(6)
Ni10D Ni 0.44527(7) 1.19886(11) 0.03980(6)
C14D C 0.5150(6) 1.2680(9) -0.0149(5)
C2D C 0.4169(5) 1.0445(9) 0.1345(5)
C7D C 0.4189(6) 0.9015(11) 0.1531(6)
O6D O 0.4061(5) 0.8652(9) 0.1820(5)
O4D O 0.4000(4) 1.0680(7) 0.1660(4)
C6D C 0.4178(5) 1.1768(9) 0.0909(5)
C19D C 0.5790(5) 1.2213(9) 0.0468(5)
O20D O 0.5918(4) 1.2842(7) 0.0535(4)
C9D C 0.4690(6) 1.1338(9) -0.1389(5)
O11D O 0.4626(4) 1.1631(7) -0.1710(4)
C3D C 0.3501(5) 0.9991(9) -0.0766(5)
C17D C 0.3937(6) 1.0016(11) -0.1534(6)
O17D O 0.3830(5) 1.0032(8) -0.1884(4)
O1D O 0.3106(4) 0.9983(7) -0.0853(3)
C16D C 0.3293(6) 0.9824(10) 0.0132(6)
C8D C 0.3343(6) 0.9751(10) 0.0998(5)
O14D O 0.3089(5) 0.9640(8) 0.1262(5)
O18D O 0.2902(5) 0.9831(7) 0.0078(4)
C10D C 0.4437(6) 1.2720(11) -0.0716(6)
O12D O 0.4252(4) 1.3140(8) -0.0924(4)
C11D C 0.3745(6) 1.1563(9) -0.1035(5)
O5D O 0.3579(4) 1.1800(7) -0.1346(4)
C13D C 0.3643(6) 1.1878(10) -0.0210(5)
C15D C 0.3303(7) 1.1286(11) 0.0493(6)
O15D O 0.2986(6) 1.1391(10) 0.0702(5)
O8D O 0.3448(4) 1.2411(7) -0.0226(4)
C20D C 0.4305(6) 1.2883(11) 0.0355(6)
O21D O 0.4198(5) 1.3502(8) 0.0368(4)
O13D O 0.3983(5) 1.2097(8) 0.1177(4)
O10D O 0.5268(4) 1.3296(7) -0.0132(4)
C12D C 0.3667(6) 0.846(1) -0.1012(6)
O7D O 0.3387(5) 0.8312(8) -0.1267(4)
C5D C 0.4688(6) 0.8732(10) -0.1478(5)
C4D C 0.4953(7) 0.9944(12) -0.1820(6)
O3D O 0.5021(5) 1.0155(8) -0.2165(4)
O2D O 0.4501(4) 0.8446(7) -0.1766(4)
C22D C 0.4959(7) 0.7543(12) -0.1103(6)
O19D O 0.5005(6) 0.6956(11) -0.1221(6)
C18D C 0.3849(6) 0.8087(11) 0.0675(6)
C1D C 0.4550(6) 0.7591(11) 0.1069(6)
O9D O 0.4613(4) 0.7105(8) 0.1298(4)
O16D O 0.3564(5) 0.7816(8) 0.0895(4)
C21D C 0.3384(6) 0.8300(11) -0.0028(6)
O22D O 0.3033(6) 0.8095(10) -0.0176(5)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Pt1 Pt2 2.758 1_555 1_555
Pt2 Pt3 2.727 1_555 1_555
Pt3 Pt1 2.725 1_555 1_555
Pt4 Pt1 2.738 1_555 1_555
Pt5 Pt1 2.746 1_555 1_555
Pt6 Pt1 2.746 1_555 1_555
Pt7 Pt1 2.878 1_555 1_555
Ni1 Pt2 2.578 1_555 1_555
Ni2 Pt3 2.614 1_555 1_555
Ni3 Pt1 2.617 1_555 1_555
Ni4 Pt2 2.619 1_555 1_555
Ni5 Pt3 2.590 1_555 1_555
Ni6 Pt3 2.598 1_555 1_555
Ni7 Pt3 2.648 1_555 1_555
Ni8 Pt2 2.661 1_555 1_555
Ni9 Pt1 2.661 1_555 1_555
Ni10 Pt1 2.613 1_555 1_555
Ni11 Pt2 2.604 1_555 1_555
Ni12 Pt1 2.582 1_555 1_555
O1 C3 1.196 1_555 1_555
O2 C5 1.190 1_555 1_555
O3 C4 1.177 1_555 1_555
O4 C2 1.197 1_555 1_555
O5 C11 1.184 1_555 1_555
O6 C7 1.197 1_555 1_555
O7 C12 1.186 1_555 1_555
O8 C13 1.146 1_555 1_555
O9 C1 1.173 1_555 1_555
O10 C14 1.197 1_555 1_555
O11 C9 1.168 1_555 1_555
O12 C10 1.157 1_555 1_555
O13 C6 1.193 1_555 1_555
O14 C8 1.140 1_555 1_555
O15 C15 1.161 1_555 1_555
O16 C18 1.201 1_555 1_555
O17 C17 1.152 1_555 1_555
O18 C16 1.165 1_555 1_555
O19 C22 1.161 1_555 1_555
O20 C19 1.246 1_555 1_555
O21 C20 1.193 1_555 1_555
O22 C21 1.198 1_555 1_555
C1 Ni5 1.743 1_555 1_555
C2 Pt6 1.970 1_555 1_555
C3 Pt7 2.021 1_555 1_555
C4 Ni1 1.744 1_555 1_555
C5 Ni1 1.838 1_555 1_555
C6 Pt6 1.965 1_555 1_555
C7 Ni6 1.662 1_555 1_555
C8 Ni2 1.738 1_555 1_555
C9 Pt4 1.798 1_555 1_555
C10 Ni3 1.726 1_555 1_555
C11 Ni12 1.718 1_555 1_555
C12 Ni11 1.687 1_555 1_555
C13 Ni9 1.886 1_555 1_555
C14 Pt5 2.006 1_555 1_555
C15 Ni9 1.695 1_555 1_555
C16 Pt7 2.027 1_555 1_555
C17 Ni4 1.735 1_555 1_555
C18 Ni5 1.862 1_555 1_555
C19 Pt5 1.945 1_555 1_555
C20 Ni10 1.723 1_555 1_555
C21 Ni7 1.693 1_555 1_555
C22 Ni8 1.677 1_555 1_555
N1 C23 1.508 1_555 1_555
C23 H1 0.970 1_555 1_555
H2 C23 0.969 1_555 1_555
C24 C23 1.533 1_555 1_555
H3 C24 0.973 1_555 1_555
H4 C24 0.970 1_555 1_555
C25 C24 1.500 1_555 1_555
H5 C25 0.970 1_555 1_555
H6 C25 0.971 1_555 1_555
C26 C25 1.599 1_555 1_555
H7 C26 0.957 1_555 1_555
H8 C26 0.960 1_555 1_555
H9 C26 0.959 1_555 1_555
C27 N1 1.557 1_555 1_555
H10 C27 0.970 1_555 1_555
H11 C27 0.969 1_555 1_555
C28 C27 1.464 1_555 1_555
H12 C28 0.971 1_555 1_555
H13 C28 0.970 1_555 1_555
C29 C28 1.622 1_555 1_555
H14 C29 0.968 1_555 1_555
H15 C29 0.971 1_555 1_555
C30 C29 1.457 1_555 1_555
H16 C30 0.960 1_555 1_555
H17 C30 0.961 1_555 1_555
H18 C30 0.961 1_555 1_555
C31 N1 1.477 1_555 1_555
H19 C31 0.972 1_555 1_555
H20 C31 0.969 1_555 1_555
C32 C31 1.545 1_555 1_555
H21 C32 0.970 1_555 1_555
H22 C32 0.969 1_555 1_555
C33 C32 1.633 1_555 1_555
H23 C33 0.971 1_555 1_555
H24 C33 0.968 1_555 1_555
C34 C33 1.521 1_555 1_555
H25 C34 0.957 1_555 1_555
H26 C34 0.960 1_555 1_555
H27 C34 0.961 1_555 1_555
C35 N1 1.479 1_555 1_555
H28 C35 0.970 1_555 1_555
H29 C35 0.970 1_555 1_555
C36 C35 1.529 1_555 1_555
H30 C36 0.969 1_555 1_555
H31 C36 0.971 1_555 1_555
C37 C36 1.488 1_555 1_555
H32 C37 0.970 1_555 1_555
H33 C37 0.969 1_555 1_555
C38 C37 1.406 1_555 1_555
H34 C38 0.953 1_555 1_555
H35 C38 0.956 1_555 1_555
H36 C38 0.964 1_555 1_555
N2 C39 1.533 1_555 1_555
C39 H37 0.970 1_555 1_555
H38 C39 0.970 1_555 1_555
C40 C39 1.457 1_555 1_555
H39 C40 0.968 1_555 1_555
H40 C40 0.970 1_555 1_555
C41 C40 1.536 1_555 1_555
H41 C41 0.970 1_555 1_555
H42 C41 0.973 1_555 1_555
C42 C41 1.568 1_555 1_555
H43 C42 0.959 1_555 1_555
H44 C42 0.959 1_555 1_555
H45 C42 0.961 1_555 1_555
C43 N2 1.487 1_555 1_555
H46 C43 0.971 1_555 1_555
H47 C43 0.970 1_555 1_555
C44 C43 1.532 1_555 1_555
H48 C44 0.970 1_555 1_555
H49 C44 0.969 1_555 1_555
C45 C44 1.593 1_555 1_555
H50 C45 0.969 1_555 1_555
H51 C45 0.971 1_555 1_555
C46 C45 1.256 1_555 1_555
H52 C46 0.960 1_555 1_555
H53 C46 0.958 1_555 1_555
H54 C46 0.960 1_555 1_555
C47 N2 1.524 1_555 1_555
H55 C47 0.971 1_555 1_555
H56 C47 0.969 1_555 1_555
C48 C47 1.521 1_555 1_555
H57 C48 0.970 1_555 1_555
H58 C48 0.970 1_555 1_555
C49 C48 1.545 1_555 1_555
H59 C49 0.970 1_555 1_555
H60 C49 0.971 1_555 1_555
C50 C49 1.426 1_555 1_555
H61 C50 0.960 1_555 1_555
H62 C50 0.960 1_555 1_555
H63 C50 0.961 1_555 1_555
C51 N2 1.507 1_555 1_555
H64 C51 0.970 1_555 1_555
H65 C51 0.969 1_555 1_555
C52 C51 1.610 1_555 1_555
H66 C52 0.969 1_555 1_555
H67 C52 0.969 1_555 1_555
C53 C52 1.519 1_555 1_555
H68 C53 0.971 1_555 1_555
H69 C53 0.969 1_555 1_555
C54 C53 1.179 1_555 1_555
H70 C54 0.956 1_555 1_555
H71 C54 0.960 1_555 1_555
H72 C54 0.962 1_555 1_555
O23 C55 1.377 1_555 1_555
C55 H73 0.965 1_555 1_555
H74 C55 0.974 1_555 1_555
C56 C55 1.439 1_555 1_555
H75 C56 0.969 1_555 1_555
H76 C56 0.969 1_555 1_555
C57 C56 1.456 1_555 1_555
H77 C57 0.970 1_555 1_555
H78 C57 0.971 1_555 1_555
C58 O23 1.410 1_555 1_555
H79 C58 0.971 1_555 1_555
H80 C58 0.969 1_555 1_555
O24 C59 1.552 1_555 1_555
C59 H81 0.967 1_555 1_555
H82 C59 0.972 1_555 1_555
C60 C59 1.334 1_555 1_555
H83 C60 0.971 1_555 1_555
H84 C60 0.964 1_555 1_555
C61 C60 1.630 1_555 1_555
H85 C61 0.970 1_555 1_555
H86 C61 0.971 1_555 1_555
C62 O24 1.302 1_555 1_555
H87 C62 0.971 1_555 1_555
H88 C62 0.970 1_555 1_555
O25 C63 1.553 1_555 1_555
C63 H89 0.971 1_555 1_555
H90 C63 0.971 1_555 1_555
C64 C63 1.325 1_555 1_555
H91 C64 0.970 1_555 1_555
H92 C64 0.971 1_555 1_555
C65 C64 1.375 1_555 1_555
H93 C65 0.970 1_555 1_555
H94 C65 0.970 1_555 1_555
C66 O25 1.456 1_555 1_555
H95 C66 0.970 1_555 1_555
H96 C66 0.969 1_555 1_555
Pt1D Pt2 2.734 1_555 1_555
Pt2D Pt1 2.734 1_555 1_555
Pt3D Pt1 2.752 1_555 1_555
Pt5D Pt2 2.737 1_555 1_555
Pt4D Pt3 2.736 1_555 1_555
Pt7D Pt1D 2.878 1_555 1_555
Pt6D Pt2 2.867 1_555 1_555
Ni5D Pt4 2.672 1_555 1_555
Ni1D Pt6 2.857 1_555 1_555
Ni4D Pt2D 2.619 1_555 1_555
Ni3D Ni5 2.752 1_555 1_555
Ni9D Pt1D 2.661 1_555 1_555
Ni2D Pt3D 2.614 1_555 1_555
Ni6D Pt4 2.732 1_555 1_555
Ni7D Pt5 2.694 1_555 1_555
Ni11D Pt5 2.571 1_555 1_555
Ni8D Pt5 2.672 1_555 1_555
Ni12D Pt1D 2.582 1_555 1_555
Ni10D Ni8 2.716 1_555 1_555
C14D Pt5D 2.006 1_555 1_555
C2D Pt6D 1.970 1_555 1_555
C7D Ni6D 1.662 1_555 1_555
O6D C7D 1.197 1_555 1_555
O4D C2D 1.197 1_555 1_555
C6D Pt6D 1.965 1_555 1_555
C19D Ni11 1.807 1_555 1_555
O20D C19D 1.246 1_555 1_555
C9D Pt4D 1.798 1_555 1_555
O11D C9D 1.168 1_555 1_555
C3D Pt7D 2.021 1_555 1_555
C17D Ni4D 1.735 1_555 1_555
O17D C17D 1.152 1_555 1_555
O1D C3D 1.196 1_555 1_555
C16D Pt7D 2.027 1_555 1_555
C8D Ni2D 1.738 1_555 1_555
O14D C8D 1.140 1_555 1_555
O18D C16D 1.165 1_555 1_555
C10D Ni3D 1.726 1_555 1_555
O12D C10D 1.157 1_555 1_555
C11D Ni12D 1.718 1_555 1_555
O5D C11D 1.184 1_555 1_555
C13D Ni9D 1.886 1_555 1_555
C15D Ni9D 1.695 1_555 1_555
O15D C15D 1.161 1_555 1_555
O8D C13D 1.146 1_555 1_555
C20D Ni10D 1.723 1_555 1_555
O21D C20D 1.193 1_555 1_555
O13D C6D 1.193 1_555 1_555
O10D C14D 1.197 1_555 1_555
C12D Ni11D 1.687 1_555 1_555
O7D C12D 1.186 1_555 1_555
C5D Ni1D 1.838 1_555 1_555
C4D Ni1D 1.744 1_555 1_555
O3D C4D 1.177 1_555 1_555
O2D C5D 1.190 1_555 1_555
C22D Ni8D 1.677 1_555 1_555
O19D C22D 1.161 1_555 1_555
C18D Ni5D 1.862 1_555 1_555
C1D Ni5D 1.743 1_555 1_555
O9D C1D 1.173 1_555 1_555
O16D C18D 1.201 1_555 1_555
C21D Ni7D 1.693 1_555 1_555
O22D C21D 1.198 1_555 1_555
Pt2 Pt7 2.762 1_555 1_555
Pt2 Pt4 2.734 1_555 1_555
Pt2 Pt3D 2.755 1_555 1_555
Pt3 Pt1D 2.752 1_555 1_555
Pt3 Pt2D 2.755 1_555 1_555
Pt3 Pt7 2.761 1_555 1_555
Pt3 Pt5D 2.875 1_555 1_555
Pt3 Pt6 2.750 1_555 1_555
Pt4 Ni3 2.752 1_555 1_555
Pt4 Pt3D 2.736 1_555 1_555
Pt4 Ni4 2.742 1_555 1_555
Pt4 Ni1 2.675 1_555 1_555
Pt4 Ni12 2.686 1_555 1_555
Pt5 Pt2D 2.737 1_555 1_555
Pt5 Ni10 2.693 1_555 1_555
Pt5 Pt3D 2.875 1_555 1_555
Pt5 Ni3 2.543 1_555 1_555
Pt5 Ni5D 2.861 1_555 1_555
Pt6 Ni2 2.710 1_555 1_555
Pt6 Pt2D 2.867 1_555 1_555
Pt6 Ni9 2.688 1_555 1_555
Pt6 Ni10 2.571 1_555 1_555
Pt6 Ni6 2.535 1_555 1_555
Pt6 Ni8D 2.690 1_555 1_555
Pt7 Ni4 2.531 1_555 1_555
Pt7 Ni2 2.564 1_555 1_555
Pt7 Ni7 2.687 1_555 1_555
Pt7 Ni9 2.705 1_555 1_555
Pt7 Ni11 2.714 1_555 1_555
Pt7 Ni12 2.857 1_555 1_555
Ni1 Pt6D 2.857 1_555 1_555
Ni1 Ni4 2.658 1_555 1_555
Ni1 Ni8 2.527 1_555 1_555
Ni1 Ni6D 2.783 1_555 1_555
Ni2 Ni6 2.668 1_555 1_555
Ni2 Ni7 2.633 1_555 1_555
Ni2 Ni9 2.725 1_555 1_555
Ni2 C16 1.854 1_555 1_555
Ni3 Ni5D 2.752 1_555 1_555
Ni3 C14 1.857 1_555 1_555
Ni3 Ni10 2.673 1_555 1_555
Ni3 Ni12 2.648 1_555 1_555
Ni4 Ni12 2.762 1_555 1_555
Ni4 Ni11 2.676 1_555 1_555
Ni4 C3 1.828 1_555 1_555
Ni5 Pt4D 2.672 1_555 1_555
Ni5 Pt5D 2.861 1_555 1_555
Ni5 Ni7 2.526 1_555 1_555
Ni5 Ni6 2.644 1_555 1_555
Ni6 Pt4D 2.732 1_555 1_555
Ni6 Ni1D 2.783 1_555 1_555
Ni6 C2 1.851 1_555 1_555
Ni7 Pt5D 2.694 1_555 1_555
Ni7 Ni11 2.728 1_555 1_555
Ni7 C18 1.855 1_555 1_555
Ni8 Pt6D 2.690 1_555 1_555
Ni8 C5 1.856 1_555 1_555
Ni8 Pt5D 2.672 1_555 1_555
Ni8 Ni11 2.636 1_555 1_555
Ni9 Ni12 2.524 1_555 1_555
Ni9 Ni10 2.628 1_555 1_555
Ni10 C6 1.854 1_555 1_555
Ni10 Ni8D 2.716 1_555 1_555
Ni11 Pt5D 2.571 1_555 1_555
Ni12 C13 1.906 1_555 1_555
C19 Ni11D 1.807 1_555 1_555
C57 C58 1.428 1_555 1_555
C61 C62 1.317 1_555 1_555
C65 C66 1.360 1_555 1_555
Pt1D Pt2D 2.758 1_555 1_555
Pt1D Pt3D 2.725 1_555 1_555
Pt1D Pt4D 2.738 1_555 1_555
Pt1D Pt6D 2.746 1_555 1_555
Pt1D Ni10D 2.613 1_555 1_555
Pt1D Pt5D 2.746 1_555 1_555
Pt1D Ni3D 2.617 1_555 1_555
Pt2D Pt7D 2.762 1_555 1_555
Pt2D Ni8D 2.661 1_555 1_555
Pt2D Pt3D 2.727 1_555 1_555
Pt2D Pt4D 2.734 1_555 1_555
Pt2D Ni1D 2.578 1_555 1_555
Pt2D Ni11D 2.604 1_555 1_555
Pt3D Ni7D 2.648 1_555 1_555
Pt3D Ni5D 2.590 1_555 1_555
Pt3D Pt6D 2.750 1_555 1_555
Pt3D Pt7D 2.761 1_555 1_555
Pt3D Ni6D 2.598 1_555 1_555
Pt5D Ni3D 2.543 1_555 1_555
Pt5D Ni10D 2.693 1_555 1_555
Pt5D C19D 1.945 1_555 1_555
Pt4D Ni1D 2.675 1_555 1_555
Pt4D Ni3D 2.752 1_555 1_555
Pt4D Ni4D 2.742 1_555 1_555
Pt4D Ni12D 2.686 1_555 1_555
Pt7D Ni11D 2.714 1_555 1_555
Pt7D Ni2D 2.564 1_555 1_555
Pt7D Ni4D 2.531 1_555 1_555
Pt7D Ni7D 2.687 1_555 1_555
Pt7D Ni9D 2.705 1_555 1_555
Pt7D Ni12D 2.857 1_555 1_555
Pt6D Ni2D 2.710 1_555 1_555
Pt6D Ni9D 2.688 1_555 1_555
Pt6D Ni6D 2.535 1_555 1_555
Pt6D Ni10D 2.571 1_555 1_555
Ni5D Ni6D 2.644 1_555 1_555
Ni5D Ni7D 2.526 1_555 1_555
Ni1D Ni4D 2.658 1_555 1_555
Ni1D Ni8D 2.527 1_555 1_555
Ni4D Ni12D 2.762 1_555 1_555
Ni4D Ni11D 2.676 1_555 1_555
Ni4D C3D 1.828 1_555 1_555
Ni3D C14D 1.857 1_555 1_555
Ni3D Ni10D 2.673 1_555 1_555
Ni3D Ni12D 2.648 1_555 1_555
Ni9D Ni2D 2.725 1_555 1_555
Ni9D Ni10D 2.628 1_555 1_555
Ni9D Ni12D 2.524 1_555 1_555
Ni2D Ni6D 2.668 1_555 1_555
Ni2D Ni7D 2.633 1_555 1_555
Ni2D C16D 1.854 1_555 1_555
Ni6D C2D 1.851 1_555 1_555
Ni7D C18D 1.855 1_555 1_555
Ni7D Ni11D 2.728 1_555 1_555
Ni11D Ni8D 2.636 1_555 1_555
Ni8D C5D 1.856 1_555 1_555
Ni12D C13D 1.906 1_555 1_555
Ni10D C6D 1.854 1_555 1_555
#END

data_CSD_CIF_NISJOQ
_audit_creation_date 2014-02-05
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD NISJOQ
_database_code_depnum_ccdc_archive 'CCDC 971987'
_chemical_formula_sum 'C36 H39 K1 O2 P2'
_chemical_formula_moiety
;
C29 H31 K1 O2 P2,C7 H8
;
_journal_coden_Cambridge 1290
_journal_year 2014
_journal_page_first 1413
_journal_name_full 'Eur.J.Inorg.Chem. '
loop_
_publ_author_name
"Jens Langer"
"R.Geitner"
"H.Gorls"
_chemical_name_systematic
;
(1,2-bis(methoxy)ethane)-((phenyl(phenyl)phosphino)(phenyl(phenyl)phosphino)me
thyl)-potassium toluene solvate
;
_cell_volume   1632.756
_exptl_crystal_colour 'colorless'
_exptl_crystal_density_diffrn 1.23
_exptl_crystal_description 'prism'
_diffrn_ambient_temperature 133
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.0343
_refine_ls_wR_factor_gt 0.0343
_symmetry_cell_setting triclinic
_symmetry_space_group_name_H-M 'P -1'
_symmetry_Int_Tables_number 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,-z
_cell_length_a 11.2049(4)
_cell_length_b 11.7663(4)
_cell_length_c 14.3724(4)
_cell_angle_alpha 79.792(2)
_cell_angle_beta 69.568(2)
_cell_angle_gamma 67.008(1)
_cell_formula_units_Z 2
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
K 2.03
O 0.68
P 1.05
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
K1 K 0.08471(3) 0.44940(3) 0.12190(2)
P1 P 0.21099(4) 0.29900(3) -0.10268(3)
P2 P 0.22576(3) 0.55014(3) -0.13241(3)
O1 O -0.01724(11) 0.44787(11) 0.31928(8)
O2 O 0.26829(11) 0.38323(10) 0.23592(8)
C1 C 0.29913(14) 0.39336(12) -0.10335(10)
H1 H 0.389(2) 0.3573(17) -0.1014(13)
C2 C 0.32406(15) 0.18064(12) -0.19624(10)
C3 C 0.29371(16) 0.07589(14) -0.19657(12)
H2 H 0.2154(19) 0.0648(17) -0.1458(14)
C4 C 0.37345(19) -0.01048(15) -0.26885(13)
H3 H 0.349(2) -0.0808(18) -0.2667(14)
C5 C 0.4860(2) 0.00567(15) -0.34257(12)
H4 H 0.542(2) -0.0561(19) -0.3908(15)
C6 C 0.5175(2) 0.10829(15) -0.34314(12)
H5 H 0.596(2) 0.1207(19) -0.3937(16)
C7 C 0.43683(17) 0.19548(14) -0.27082(11)
H6 H 0.4612(19) 0.2678(18) -0.2718(14)
C8 C 0.21889(15) 0.19144(13) 0.00867(10)
C9 C 0.33339(19) 0.14114(16) 0.04066(13)
H7 H 0.415(2) 0.160(2) 0.0061(16)
C10 C 0.3345(2) 0.06304(16) 0.12589(14)
H8 H 0.415(2) 0.028(2) 0.1454(17)
C11 C 0.2196(2) 0.03504(15) 0.18040(12)
H9 H 0.221(2) -0.0181(19) 0.2395(16)
C12 C 0.1055(2) 0.08335(16) 0.14957(14)
H10 H 0.023(2) 0.065(2) 0.1859(18)
C13 C 0.10425(18) 0.16161(15) 0.06402(13)
H11 H 0.027(2) 0.1930(19) 0.0425(15)
C14 C 0.33266(14) 0.59375(13) -0.25409(10)
C15 C 0.27903(16) 0.70561(14) -0.30385(11)
H12 H 0.1858(18) 0.7577(16) -0.2756(13)
C16 C 0.35730(18) 0.74145(15) -0.39421(11)
H13 H 0.319(2) 0.8181(18) -0.4249(14)
C17 C 0.48983(18) 0.66439(16) -0.43814(11)
H14 H 0.5425(19) 0.6870(17) -0.5001(14)
C18 C 0.54335(17) 0.55172(16) -0.39092(12)
H15 H 0.633(2) 0.4972(18) -0.4194(14)
C19 C 0.46613(15) 0.51701(14) -0.29966(11)
H16 H 0.5046(17) 0.4377(16) -0.2675(12)
C20 C 0.26839(13) 0.63051(12) -0.05504(10)
C21 C 0.24489(15) 0.75801(13) -0.06776(11)
H17 H 0.2086(18) 0.8068(16) -0.1205(13)
C22 C 0.27552(16) 0.81587(14) -0.00747(11)
H18 H 0.2576(19) 0.9033(18) -0.0169(13)
C23 C 0.33013(16) 0.74889(14) 0.06696(11)
H19 H 0.3513(19) 0.7884(18) 0.1106(14)
C24 C 0.35376(15) 0.62311(14) 0.08100(11)
H20 H 0.3887(18) 0.5761(16) 0.1319(13)
C25 C 0.32274(14) 0.56552(13) 0.02048(10)
H21 H 0.3429(17) 0.4791(16) 0.0288(12)
C26 C -0.15404(18) 0.52214(19) 0.36849(14)
H22 H -0.205(2) 0.5456(18) 0.3219(15)
H23 H -0.158(2) 0.600(2) 0.3906(16)
H24 H -0.195(2) 0.476(2) 0.4236(17)
C27 C 0.06956(17) 0.42235(16) 0.37850(11)
H25 H 0.0767(18) 0.5011(17) 0.3872(13)
H26 H 0.032(2) 0.3864(18) 0.4456(15)
C28 C 0.20715(17) 0.33078(16) 0.32861(12)
H27 H 0.265(2) 0.3127(18) 0.3726(15)
H28 H 0.199(2) 0.2548(18) 0.3171(14)
C29 C 0.40897(16) 0.30914(15) 0.19681(13)
H29 H 0.458(2) 0.3057(17) 0.2417(14)
H30 H 0.418(2) 0.2263(19) 0.1874(14)
H31 H 0.447(2) 0.347(2) 0.1341(16)
C30 C -0.0960(2) 0.85219(17) 0.40818(17)
H32 H -0.178(2) 0.879(2) 0.3940(16)
C31 C -0.0903(3) 0.88273(18) 0.49427(17)
H33 H -0.172(3) 0.932(2) 0.5412(18)
C32 C 0.0316(3) 0.84128(19) 0.51427(16)
H34 H 0.0138(17) 0.8647(15) 0.5884(12)
C33 C 0.1490(2) 0.76915(19) 0.44685(16)
H35 H 0.234(2) 0.739(2) 0.4619(16)
C34 C 0.14355(19) 0.73921(17) 0.36008(15)
H36 H 0.227(2) 0.687(2) 0.3128(16)
C35 C 0.02109(18) 0.77949(16) 0.33906(14)
C36 C 0.0162(2) 0.7447(2) 0.24568(16)
H37 H -0.079(3) 0.745(2) 0.2553(18)
H38 H 0.095(3) 0.656(3) 0.2225(19)
H39 H 0.032(3) 0.809(3) 0.189(2)
K1A K -0.08471(3) 0.55060(3) -0.12190(2)
P1A P -0.21099(4) 0.70100(3) 0.10268(3)
P2A P -0.22576(3) 0.44986(3) 0.13241(3)
O1A O 0.01724(11) 0.55213(11) -0.31928(8)
O2A O -0.26829(11) 0.61677(10) -0.23592(8)
C1A C -0.29913(14) 0.60664(12) 0.10335(10)
H1A H -0.389(2) 0.6427(17) 0.1014(13)
C2A C -0.32406(15) 0.81936(12) 0.19624(10)
C3A C -0.29371(16) 0.92411(14) 0.19657(12)
H2A H -0.2154(19) 0.9352(17) 0.1458(14)
C4A C -0.37345(19) 1.01048(15) 0.26885(13)
H3A H -0.349(2) 1.0808(18) 0.2667(14)
C5A C -0.4860(2) 0.99433(15) 0.34257(12)
H4A H -0.542(2) 1.0561(19) 0.3908(15)
C6A C -0.5175(2) 0.89171(15) 0.34314(12)
H5A H -0.596(2) 0.8793(19) 0.3937(16)
C7A C -0.43683(17) 0.80452(14) 0.27082(11)
H6A H -0.4612(19) 0.7322(18) 0.2718(14)
C8A C -0.21889(15) 0.80856(13) -0.00867(10)
C9A C -0.33339(19) 0.85886(16) -0.04066(13)
H7A H -0.415(2) 0.840(2) -0.0061(16)
C10A C -0.3345(2) 0.93696(16) -0.12589(14)
H8A H -0.415(2) 0.972(2) -0.1454(17)
C11A C -0.2196(2) 0.96496(15) -0.18040(12)
H9A H -0.221(2) 1.0181(19) -0.2395(16)
C12A C -0.1055(2) 0.91665(16) -0.14957(14)
H10A H -0.023(2) 0.935(2) -0.1859(18)
C13A C -0.10425(18) 0.83839(15) -0.06402(13)
H11A H -0.027(2) 0.8070(19) -0.0425(15)
C14A C -0.33266(14) 0.40625(13) 0.25409(10)
C15A C -0.27903(16) 0.29439(14) 0.30385(11)
H12A H -0.1858(18) 0.2423(16) 0.2756(13)
C16A C -0.35730(18) 0.25855(15) 0.39421(11)
H13A H -0.319(2) 0.1819(18) 0.4249(14)
C17A C -0.48983(18) 0.33561(16) 0.43814(11)
H14A H -0.5425(19) 0.3130(17) 0.5001(14)
C18A C -0.54335(17) 0.44828(16) 0.39092(12)
H15A H -0.633(2) 0.5028(18) 0.4194(14)
C19A C -0.46613(15) 0.48299(14) 0.29966(11)
H16A H -0.5046(17) 0.5623(16) 0.2675(12)
C20A C -0.26839(13) 0.36949(12) 0.05504(10)
C21A C -0.24489(15) 0.24199(13) 0.06776(11)
H17A H -0.2086(18) 0.1932(16) 0.1205(13)
C22A C -0.27552(16) 0.18413(14) 0.00747(11)
H18A H -0.2576(19) 0.0967(18) 0.0169(13)
C23A C -0.33013(16) 0.25111(14) -0.06696(11)
H19A H -0.3513(19) 0.2116(18) -0.1106(14)
C24A C -0.35376(15) 0.37689(14) -0.08100(11)
H20A H -0.3887(18) 0.4239(16) -0.1319(13)
C25A C -0.32274(14) 0.43448(13) -0.02048(10)
H21A H -0.3429(17) 0.5209(16) -0.0288(12)
C26A C 0.15404(18) 0.47786(19) -0.36849(14)
H22A H 0.205(2) 0.4544(18) -0.3219(15)
H23A H 0.158(2) 0.400(2) -0.3906(16)
H24A H 0.195(2) 0.524(2) -0.4236(17)
C27A C -0.06956(17) 0.57765(16) -0.37850(11)
H25A H -0.0767(18) 0.4989(17) -0.3872(13)
H26A H -0.032(2) 0.6136(18) -0.4456(15)
C28A C -0.20715(17) 0.66922(16) -0.32861(12)
H27A H -0.265(2) 0.6873(18) -0.3726(15)
H28A H -0.199(2) 0.7452(18) -0.3171(14)
C29A C -0.40897(16) 0.69086(15) -0.19681(13)
H29A H -0.458(2) 0.6943(17) -0.2417(14)
H30A H -0.418(2) 0.7737(19) -0.1874(14)
H31A H -0.447(2) 0.653(2) -0.1341(16)
C30A C 0.0960(2) 0.14781(17) -0.40818(17)
H32A H 0.178(2) 0.121(2) -0.3940(16)
C31A C 0.0903(3) 0.11727(18) -0.49427(17)
H33A H 0.172(3) 0.068(2) -0.5412(18)
C32A C -0.0316(3) 0.15872(19) -0.51427(16)
H34A H -0.0138(17) 0.1353(15) -0.5884(12)
C33A C -0.1490(2) 0.23085(19) -0.44685(16)
H35A H -0.234(2) 0.261(2) -0.4619(16)
C34A C -0.14355(19) 0.26079(17) -0.36008(15)
H36A H -0.227(2) 0.313(2) -0.3128(16)
C35A C -0.02109(18) 0.22051(16) -0.33906(14)
C36A C -0.0162(2) 0.2553(2) -0.24568(16)
H37A H 0.079(3) 0.255(2) -0.2553(18)
H38A H -0.095(3) 0.344(3) -0.2225(19)
H39A H -0.032(3) 0.191(3) -0.189(2)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
K1 O1 2.662 1_555 1_555
P1 C1 1.748 1_555 1_555
P2 C1 1.742 1_555 1_555
O1 C26 1.424 1_555 1_555
O2 K1 2.859 1_555 1_555
C1 K1 3.283 1_555 1_555
H1 C1 0.936 1_555 1_555
C2 P1 1.857 1_555 1_555
C3 C2 1.402 1_555 1_555
H2 C3 0.963 1_555 1_555
C4 C3 1.388 1_555 1_555
H3 C4 0.961 1_555 1_555
C5 C4 1.390 1_555 1_555
H4 C5 0.960 1_555 1_555
C6 C5 1.382 1_555 1_555
H5 C6 0.969 1_555 1_555
C7 C2 1.392 1_555 1_555
H6 C7 0.987 1_555 1_555
C8 K1 3.256 1_555 1_555
C9 C8 1.389 1_555 1_555
H7 C9 0.967 1_555 1_555
C10 C9 1.396 1_555 1_555
H8 C10 0.953 1_555 1_555
C11 C10 1.384 1_555 1_555
H9 C11 0.962 1_555 1_555
C12 C11 1.376 1_555 1_555
H10 C12 0.976 1_555 1_555
C13 C8 1.395 1_555 1_555
H11 C13 0.937 1_555 1_555
C14 P2 1.859 1_555 1_555
C15 C14 1.398 1_555 1_555
H12 C15 0.961 1_555 1_555
C16 C15 1.390 1_555 1_555
H13 C16 0.939 1_555 1_555
C17 C16 1.387 1_555 1_555
H14 C17 0.940 1_555 1_555
C18 C17 1.386 1_555 1_555
H15 C18 0.944 1_555 1_555
C19 C14 1.397 1_555 1_555
H16 C19 0.971 1_555 1_555
C20 P2 1.859 1_555 1_555
C21 C20 1.408 1_555 1_555
H17 C21 0.974 1_555 1_555
C22 C21 1.390 1_555 1_555
H18 C22 0.962 1_555 1_555
C23 C22 1.386 1_555 1_555
H19 C23 0.979 1_555 1_555
C24 C23 1.388 1_555 1_555
H20 C24 0.939 1_555 1_555
C25 K1 3.245 1_555 1_555
H21 C25 0.946 1_555 1_555
C26 H22 0.964 1_555 1_555
H23 C26 1.002 1_555 1_555
H24 C26 0.960 1_555 1_555
C27 O1 1.421 1_555 1_555
H25 C27 0.993 1_555 1_555
H26 C27 0.999 1_555 1_555
C28 O2 1.424 1_555 1_555
H27 C28 0.998 1_555 1_555
H28 C28 0.981 1_555 1_555
C29 O2 1.429 1_555 1_555
H29 C29 0.970 1_555 1_555
H30 C29 0.969 1_555 1_555
H31 C29 0.964 1_555 1_555
C30 H32 0.931 1_555 1_555
C31 C30 1.377 1_555 1_555
H33 C31 0.960 1_555 1_555
C32 C31 1.375 1_555 1_555
H34 C32 1.079 1_555 1_555
C33 C32 1.385 1_555 1_555
H35 C33 0.966 1_555 1_555
C34 C33 1.382 1_555 1_555
H36 C34 0.984 1_555 1_555
C35 C30 1.398 1_555 1_555
C36 C35 1.495 1_555 1_555
H37 C36 1.025 1_555 1_555
H38 C36 1.085 1_555 1_555
H39 C36 1.026 1_555 1_555
K1A O1A 2.662 1_555 1_555
P1A C1A 1.748 1_555 1_555
P2A C1A 1.742 1_555 1_555
O1A C26A 1.424 1_555 1_555
O2A K1A 2.859 1_555 1_555
C1A K1A 3.283 1_555 1_555
H1A C1A 0.936 1_555 1_555
C2A P1A 1.857 1_555 1_555
C3A C2A 1.402 1_555 1_555
H2A C3A 0.963 1_555 1_555
C4A C3A 1.388 1_555 1_555
H3A C4A 0.961 1_555 1_555
C5A C4A 1.390 1_555 1_555
H4A C5A 0.960 1_555 1_555
C6A C5A 1.382 1_555 1_555
H5A C6A 0.969 1_555 1_555
C7A C2A 1.392 1_555 1_555
H6A C7A 0.987 1_555 1_555
C8A K1A 3.256 1_555 1_555
C9A C8A 1.389 1_555 1_555
H7A C9A 0.967 1_555 1_555
C10A C9A 1.396 1_555 1_555
H8A C10A 0.953 1_555 1_555
C11A C10A 1.384 1_555 1_555
H9A C11A 0.962 1_555 1_555
C12A C11A 1.376 1_555 1_555
H10A C12A 0.976 1_555 1_555
C13A C8A 1.395 1_555 1_555
H11A C13A 0.937 1_555 1_555
C14A P2A 1.859 1_555 1_555
C15A C14A 1.398 1_555 1_555
H12A C15A 0.961 1_555 1_555
C16A C15A 1.390 1_555 1_555
H13A C16A 0.939 1_555 1_555
C17A C16A 1.387 1_555 1_555
H14A C17A 0.940 1_555 1_555
C18A C17A 1.386 1_555 1_555
H15A C18A 0.944 1_555 1_555
C19A C14A 1.397 1_555 1_555
H16A C19A 0.971 1_555 1_555
C20A P2A 1.859 1_555 1_555
C21A C20A 1.408 1_555 1_555
H17A C21A 0.974 1_555 1_555
C22A C21A 1.390 1_555 1_555
H18A C22A 0.962 1_555 1_555
C23A C22A 1.386 1_555 1_555
H19A C23A 0.979 1_555 1_555
C24A C23A 1.388 1_555 1_555
H20A C24A 0.939 1_555 1_555
C25A K1A 3.245 1_555 1_555
H21A C25A 0.946 1_555 1_555
C26A H22A 0.964 1_555 1_555
H23A C26A 1.002 1_555 1_555
H24A C26A 0.960 1_555 1_555
C27A O1A 1.421 1_555 1_555
H25A C27A 0.993 1_555 1_555
H26A C27A 0.999 1_555 1_555
C28A O2A 1.424 1_555 1_555
H27A C28A 0.998 1_555 1_555
H28A C28A 0.981 1_555 1_555
C29A O2A 1.429 1_555 1_555
H29A C29A 0.970 1_555 1_555
H30A C29A 0.969 1_555 1_555
H31A C29A 0.964 1_555 1_555
C30A H32A 0.931 1_555 1_555
C31A C30A 1.377 1_555 1_555
H33A C31A 0.960 1_555 1_555
C32A C31A 1.375 1_555 1_555
H34A C32A 1.079 1_555 1_555
C33A C32A 1.385 1_555 1_555
H35A C33A 0.966 1_555 1_555
C34A C33A 1.382 1_555 1_555
H36A C34A 0.984 1_555 1_555
C35A C30A 1.398 1_555 1_555
C36A C35A 1.495 1_555 1_555
H37A C36A 1.025 1_555 1_555
H38A C36A 1.085 1_555 1_555
H39A C36A 1.026 1_555 1_555
P1 C8 1.861 1_555 1_555
C6 C7 1.396 1_555 1_555
C12 C13 1.400 1_555 1_555
C18 C19 1.389 1_555 1_555
C20 C25 1.392 1_555 1_555
C24 C25 1.393 1_555 1_555
C27 C28 1.502 1_555 1_555
C34 C35 1.389 1_555 1_555
P1A C8A 1.861 1_555 1_555
C6A C7A 1.396 1_555 1_555
C12A C13A 1.400 1_555 1_555
C18A C19A 1.389 1_555 1_555
C20A C25A 1.392 1_555 1_555
C24A C25A 1.393 1_555 1_555
C27A C28A 1.502 1_555 1_555
C34A C35A 1.389 1_555 1_555
#END

data_CSD_CIF_NIWFEE03
_audit_creation_date 2007-08-02
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD NIWFEE03
_database_code_depnum_ccdc_archive 'CCDC 610381'
_chemical_formula_sum 'C8 H10 N4 O2'
_chemical_formula_moiety
;
C8 H10 N4 O2
;
_journal_coden_Cambridge 1220
_journal_volume 13
_journal_year 2007
_journal_page_first 2908
_journal_name_full 'Chem.-Eur.J. '
loop_
_publ_author_name
"C.W.Lehmann"
"F.Stowasser"
_chemical_name_systematic
;
1,3,7-Trimethyl-purine-2,6-dione
;
_chemical_name_common
;
Caffeine; Drugbank: DB00201
;
_cell_volume   4453.215
_exptl_crystal_colour 'white'
_exptl_crystal_density_diffrn 1.448
_exptl_special_details
;
beta polymorph
psychoactive stimulant, bronchopulmonary dysplasia treatment, apnea of 
prematurity treatment, orthostatic hypotension treatment
powder data
phase transition at 150deg.C to alpha polymorph
;
_diffrn_ambient_temperature 298
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.0433
_refine_ls_wR_factor_gt 0.0433
loop_
_citation_database_id_CSD
_citation_special_details
NIWFEE05 "is a reinterpretation of this cif"
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'C c'
_symmetry_Int_Tables_number 9
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2+x,1/2+y,z
3 x,-y,1/2+z
4 1/2+x,1/2-y,1/2+z
_cell_length_a 43.0390(17)
_cell_length_b 15.06758(64)
_cell_length_c 6.95314(14)
_cell_angle_alpha 90
_cell_angle_beta 99.0274(22)
_cell_angle_gamma 90
_cell_formula_units_Z 20
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
N 0.68
O 0.68
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C 0.55017 0.96722 0.21272
N1 N 0.51923 0.95362 0.12724
N2 N 0.58115 1.09672 0.30546
C2 C 0.60658 1.04458 0.37463
C3 C 0.55342 1.05727 0.22524
N3 N 0.52646 1.10009 0.15234
N4 N 0.60292 0.95341 0.35439
C4 C 0.57495 0.90743 0.27617
O1 O 0.57437 0.82656 0.26816
O2 O 0.63148 1.07761 0.45009
C5 C 0.63067 0.89868 0.42126
C6 C 0.58406 1.19358 0.31943
C7 C 0.50318 0.86907 0.07985
C8 C 0.50658 1.03435 0.09528
H1 H 0.48423 1.04431 0.03412
H2 H 0.62519 0.83460 0.39938
H3 H 0.64794 0.91482 0.34681
H4 H 0.63785 0.90924 0.56328
H5 H 0.60587 1.20963 0.38164
H6 H 0.57966 1.22005 0.18604
H7 H 0.56862 1.21718 0.40013
H8 H 0.48090 0.88042 0.01913
H9 H 0.51418 0.83537 -0.01357
H10 H 0.50348 0.83348 0.20152
C9 C 0.80283 0.96933 0.95185
N5 N 0.82580 0.90439 0.98850
N6 N 0.74697 0.96605 0.85428
C10 C 0.74591 1.05698 0.85993
C11 C 0.77539 0.92374 0.89976
N7 N 0.77998 0.83481 0.90134
N8 N 0.77426 1.10168 0.90728
C12 C 0.80452 1.06293 0.95909
O3 O 0.82789 1.10910 1.00088
O4 O 0.72090 1.09666 0.82357
C13 C 0.77293 1.19889 0.90457
C14 C 0.71771 0.91581 0.80066
C15 C 0.85961 0.91654 1.04975
C16 C 0.81084 0.82679 0.95607
H11 H 0.82185 0.76817 0.97156
H12 H 0.79463 1.22348 0.94087
H13 H 0.76382 1.21967 0.77098
H14 H 0.75941 1.21992 0.99997
H15 H 0.69960 0.95793 0.77279
H16 H 0.71906 0.87941 0.68200
H17 H 0.71447 0.87581 0.91055
H18 H 0.87017 0.85728 1.06460
H19 H 0.86845 0.95202 0.94944
H20 H 0.86336 0.94865 1.17715
C17 C 1.00493 0.96716 0.52196
N9 N 1.03641 0.94752 0.52314
N10 N 0.97569 1.10254 0.51665
C18 C 0.94850 1.05553 0.52068
C19 C 1.00341 1.05766 0.51682
N11 N 1.03195 1.09508 0.51414
N12 N 0.95057 0.96365 0.51957
C20 C 0.97834 0.91230 0.52292
O5 O 0.97737 0.83138 0.52443
O6 O 0.92350 1.09353 0.52412
C21 C 0.92112 0.91428 0.51540
C22 C 0.97462 1.19982 0.51318
C23 C 1.05118 0.86000 0.52818
C24 C 1.05103 1.02559 0.51827
H21 H 1.07418 1.03114 0.51779
H22 H 0.92554 0.84914 0.51496
H23 H 0.90619 0.93035 0.39532
H24 H 0.91151 0.92962 0.63305
H25 H 0.95251 1.22016 0.51361
H26 H 0.98213 1.22197 0.39290
H27 H 0.98847 1.22376 0.63063
H28 H 1.07427 0.86695 0.52781
H29 H 1.04168 0.82512 0.41124
H30 H 1.04769 0.82795 0.64893
C25 C 0.18069 0.92961 0.57987
N13 N 0.18709 0.83944 0.59059
N14 N 0.21243 1.06018 0.63949
C26 C 0.18624 1.11261 0.59481
C27 C 0.20925 0.96965 0.63081
N15 N 0.23288 0.90991 0.67166
N16 N 0.15767 1.07021 0.53756
C28 C 0.15232 0.97714 0.52782
O7 O 0.12596 0.94722 0.47779
O8 O 0.18818 1.19348 0.60445
C29 C 0.13009 1.12710 0.48217
C30 C 0.24329 1.10190 0.69653
C31 C 0.16484 0.76594 0.55067
C32 C 0.21818 0.83231 0.64522
H31 H 0.22934 0.77400 0.66437
H32 H 0.11102 1.08932 0.44396
H33 H 0.13341 1.16540 0.36969
H34 H 0.12700 1.16547 0.59500
H35 H 0.24085 1.16791 0.69430
H36 H 0.25763 1.08395 0.60331
H37 H 0.25245 1.08233 0.83092
H38 H 0.17642 0.70832 0.57079
H39 H 0.15392 0.76975 0.41294
H40 H 0.14893 0.76941 0.64093
C33 C 0.37152 0.93993 0.63610
N17 N 0.38333 0.85458 0.66493
N18 N 0.39408 1.08480 0.68890
C34 C 0.36543 1.12281 0.62300
C35 C 0.39668 0.99410 0.69389
N19 N 0.42329 0.94757 0.75597
N20 N 0.34050 1.06622 0.55939
C36 C 0.34112 0.97194 0.56267
O9 O 0.31749 0.92882 0.50518
O10 O 0.36219 1.20343 0.61993
C37 C 0.31035 1.10778 0.48153
C38 C 0.42133 1.14184 0.75358
C39 C 0.36637 0.77078 0.62673
C40 C 0.41390 0.86366 0.73552
H41 H 0.42834 0.81209 0.76972
H42 H 0.29430 1.06069 0.44067
H43 H 0.31294 1.14532 0.36649
H44 H 0.30321 1.14574 0.58422
H45 H 0.41484 1.20551 0.73913
H46 H 0.43810 1.12978 0.67243
H47 H 0.42967 1.12917 0.89333
H48 H 0.38117 0.72011 0.66198
H49 H 0.35731 0.76703 0.48544
H50 H 0.34899 0.76778 0.70660
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
C1 N1 1.386 1_555 1_555
N1 C7 1.462 1_555 1_555
N2 C2 1.372 1_555 1_555
C2 N4 1.387 1_555 1_555
C3 C1 1.365 1_555 1_555
N3 C3 1.355 1_555 1_555
N4 C4 1.421 1_555 1_555
C4 C1 1.413 1_555 1_555
O1 C4 1.220 1_555 1_555
O2 C2 1.223 1_555 1_555
C5 N4 1.466 1_555 1_555
C6 N2 1.467 1_555 1_555
C7 H8 1.000 1_555 1_555
C8 N1 1.337 1_555 1_555
H1 C8 1.000 1_555 1_555
H2 C5 1.000 1_555 1_555
H3 C5 1.000 1_555 1_555
H4 C5 1.000 1_555 1_555
H5 C6 1.000 1_555 1_555
H6 C6 1.000 1_555 1_555
H7 C6 1.000 1_555 1_555
H9 C7 1.000 1_555 1_555
H10 C7 1.000 1_555 1_555
C9 N5 1.386 1_555 1_555
N5 C15 1.462 1_555 1_555
N6 C10 1.372 1_555 1_555
C10 N8 1.387 1_555 1_555
C11 C9 1.365 1_555 1_555
N7 C11 1.354 1_555 1_555
N8 C12 1.421 1_555 1_555
C12 C9 1.413 1_555 1_555
O3 C12 1.220 1_555 1_555
O4 C10 1.223 1_555 1_555
C13 N8 1.466 1_555 1_555
C14 N6 1.466 1_555 1_555
C15 H18 1.000 1_555 1_555
C16 N5 1.337 1_555 1_555
H11 C16 1.000 1_555 1_555
H12 C13 1.000 1_555 1_555
H13 C13 1.000 1_555 1_555
H14 C13 1.000 1_555 1_555
H15 C14 1.000 1_555 1_555
H16 C14 1.000 1_555 1_555
H17 C14 1.000 1_555 1_555
H19 C15 1.000 1_555 1_555
H20 C15 1.000 1_555 1_555
C17 N9 1.386 1_555 1_555
N9 C23 1.462 1_555 1_555
N10 C18 1.372 1_555 1_555
C18 N12 1.387 1_555 1_555
C19 C17 1.365 1_555 1_555
N11 C19 1.354 1_555 1_555
N12 C20 1.421 1_555 1_555
C20 C17 1.413 1_555 1_555
O5 C20 1.220 1_555 1_555
O6 C18 1.222 1_555 1_555
C21 N12 1.466 1_555 1_555
C22 N10 1.467 1_555 1_555
C23 H28 1.000 1_555 1_555
C24 N9 1.337 1_555 1_555
H21 C24 1.000 1_555 1_555
H22 C21 1.000 1_555 1_555
H23 C21 1.000 1_555 1_555
H24 C21 1.000 1_555 1_555
H25 C22 1.000 1_555 1_555
H26 C22 1.000 1_555 1_555
H27 C22 1.000 1_555 1_555
H29 C23 1.000 1_555 1_555
H30 C23 1.000 1_555 1_555
C25 N13 1.386 1_555 1_555
N13 C31 1.462 1_555 1_555
N14 C26 1.372 1_555 1_555
C26 N16 1.387 1_555 1_555
C27 C25 1.365 1_555 1_555
N15 C27 1.354 1_555 1_555
N16 C28 1.421 1_555 1_555
C28 C25 1.413 1_555 1_555
O7 C28 1.220 1_555 1_555
O8 C26 1.222 1_555 1_555
C29 N16 1.466 1_555 1_555
C30 N14 1.467 1_555 1_555
C31 H38 1.000 1_555 1_555
C32 N13 1.337 1_555 1_555
H31 C32 1.000 1_555 1_555
H32 C29 1.000 1_555 1_555
H33 C29 1.000 1_555 1_555
H34 C29 1.000 1_555 1_555
H35 C30 1.000 1_555 1_555
H36 C30 1.000 1_555 1_555
H37 C30 1.000 1_555 1_555
H39 C31 1.000 1_555 1_555
H40 C31 1.000 1_555 1_555
C33 N17 1.386 1_555 1_555
N17 C39 1.462 1_555 1_555
N18 C34 1.372 1_555 1_555
C34 N20 1.387 1_555 1_555
C35 C33 1.365 1_555 1_555
N19 C35 1.354 1_555 1_555
N20 C36 1.421 1_555 1_555
C36 C33 1.413 1_555 1_555
O9 C36 1.220 1_555 1_555
O10 C34 1.223 1_555 1_555
C37 N20 1.466 1_555 1_555
C38 N18 1.467 1_555 1_555
C39 H48 1.000 1_555 1_555
C40 N17 1.337 1_555 1_555
H41 C40 1.000 1_555 1_555
H42 C37 1.000 1_555 1_555
H43 C37 1.000 1_555 1_555
H44 C37 1.000 1_555 1_555
H45 C38 1.000 1_555 1_555
H46 C38 1.000 1_555 1_555
H47 C38 1.000 1_555 1_555
H49 C39 1.000 1_555 1_555
H50 C39 1.000 1_555 1_555
N2 C3 1.371 1_555 1_555
N3 C8 1.328 1_555 1_555
N6 C11 1.372 1_555 1_555
N7 C16 1.328 1_555 1_555
N10 C19 1.371 1_555 1_555
N11 C24 1.328 1_555 1_555
N14 C27 1.371 1_555 1_555
N15 C32 1.328 1_555 1_555
N18 C35 1.371 1_555 1_555
N19 C40 1.328 1_555 1_555
#END

data_CSD_CIF_NMGCOA02
_audit_creation_date 2007-02-08
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD NMGCOA02
_chemical_formula_sum 'C8 H18 Co1 N6 Na1 O10'
_chemical_formula_moiety
;
C8 H14 Co1 N6 O8 1-,Na1 1+,2(H2 O1)
;
_journal_coden_Cambridge 346
_journal_year 1979
_journal_page_first 47-3
_journal_name_full 'Izv.Akad.Nauk Mold.SSR(Russ.)(Bull.Acad.Sci.Moldova) '
loop_
_publ_author_name
"A.I.Shkupelo"
"Yu.A.Simonov"
_chemical_name_systematic
;
Sodium dinitro-bis(dimethylglyoximato)-cobalt(iii) dihydrate
;
_cell_volume   1639.023
_exptl_crystal_colour 'red-brown'
_exptl_crystal_density_diffrn 1.77
_exptl_special_details
;
P21/n polymorph

;
_exptl_crystal_description 'prism'
_diffrn_ambient_temperature 295
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.035
_refine_ls_wR_factor_gt 0.035
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 21/n'
_symmetry_Int_Tables_number 14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2-x,1/2+y,1/2-z
3 -x,-y,-z
4 -1/2+x,-1/2-y,-1/2+z
_cell_length_a 31.540(9)
_cell_length_b 7.887(2)
_cell_length_c 6.589(2)
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90.35(2)
_cell_formula_units_Z 4
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.13
Co 1.33
N 0.68
Na 0.94
O 0.70
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Co1 Co 0.11964(5) 0.2309(1) 0.0314(1)
Na1 Na 0.1414(1) 0.8719(3) 0.4923(4)
N1 N 0.0872(1) 0.0439(4) -0.0659(5)
N2 N 0.0732(1) 0.3493(4) -0.0859(5)
N3 N 0.1510(1) 0.4198(3) 0.1284(5)
N4 N 0.1661(1) 0.1124(4) 0.1445(6)
N5 N 0.1503(1) 0.2433(4) -0.2245(5)
N6 N 0.0896(1) 0.2151(4) 0.2882(5)
O1 O 0.0994(1) -0.1192(3) -0.0448(5)
O2 O 0.0708(1) 0.5201(3) -0.0865(4)
O3 O 0.1371(1) 0.5782(3) 0.1073(4)
O4 O 0.1676(1) -0.0568(4) 0.1471(4)
O5 O 0.1561(1) 0.3802(4) -0.3096(5)
O6 O 0.1645(1) 0.1147(4) -0.3014(5)
O7 O 0.0689(1) 0.3353(4) 0.3492(5)
O8 O 0.0906(1) 0.6689(4) 0.5122(5)
O9 O 0.1862(1) 0.7437(4) 0.7373(5)
O10 O 0.0895(1) 0.0818(4) 0.3856(5)
C1 C 0.0515(2) 0.0763(7) -0.1568(9)
C2 C 0.0431(2) 0.2595(8) -0.1684(9)
C3 C 0.1872(2) 0.3867(7) 0.2126(9)
C4 C 0.1960(2) 0.2049(7) 0.2236(9)
C5 C 0.0232(2) -0.0588(9) -0.2412(10)
C6 C 0.0041(2) 0.3340(9) -0.2608(11)
C7 C 0.2164(1) 0.5240(9) 0.2926(11)
C8 C 0.2350(2) 0.1302(9) 0.3185(11)
H1 H 0.131(2) -0.119(9) 0.012(13)
H2 H 0.100(2) 0.554(7) 0.03(1)
H3 H 0.083(2) 0.581(8) 0.42(1)
H4 H 0.177(2) 0.630(8) 0.76(1)
H5 H 0.175(2) 0.860(8) 0.65(1)
H6 H 0.033(3) -0.076(6) -0.384(8)
H7 H -0.005(2) -0.016(7) -0.233(9)
H8 H 0.025(2) -0.161(6) -0.178(8)
H9 H 0.001(2) 0.449(7) -0.227(10)
H10 H 0.007(2) 0.323(8) -0.385(11)
H11 H -0.018(2) 0.285(7) -0.208(9)
H12 H 0.217(2) 0.623(7) 0.21(1)
H13 H 0.244(2) 0.478(7) 0.297(9)
H14 H 0.211(2) 0.547(7) 0.411(10)
H15 H 0.238(2) 0.016(8) 0.299(10)
H16 H 0.258(2) 0.177(7) 0.264(9)
H17 H 0.233(2) 0.153(7) 0.434(9)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Co1 N1 1.901 1_555 1_555
N1 O1 1.352 1_555 1_555
N2 Co1 1.906 1_555 1_555
N3 Co1 1.894 1_555 1_555
N4 Co1 1.895 1_555 1_555
N5 Co1 1.946 1_555 1_555
N6 Co1 1.943 1_555 1_555
O1 H1 1.065 1_555 1_555
O2 N2 1.350 1_555 1_555
O3 N3 1.334 1_555 1_555
O4 N4 1.336 1_555 1_555
O5 N5 1.229 1_555 1_555
O6 N5 1.221 1_555 1_555
O7 N6 1.222 1_555 1_555
O8 H3 0.951 1_555 1_555
O9 H4 0.953 1_555 1_555
O10 N6 1.232 1_555 1_555
C1 N1 1.302 1_555 1_555
C2 N2 1.300 1_555 1_555
C3 N3 1.297 1_555 1_555
C4 N4 1.298 1_555 1_555
C5 C1 1.493 1_555 1_555
C6 C2 1.496 1_555 1_555
C7 C3 1.512 1_555 1_555
C8 C4 1.503 1_555 1_555
H2 O2 1.227 1_555 1_555
H5 O9 1.141 1_555 1_555
H6 C5 1.000 1_555 1_555
H7 C5 0.955 1_555 1_555
H8 C5 0.909 1_555 1_555
H9 C6 0.940 1_555 1_555
H10 C6 0.828 1_555 1_555
H11 C6 0.868 1_555 1_555
H12 C7 0.952 1_555 1_555
H13 C7 0.946 1_555 1_555
H14 C7 0.819 1_555 1_555
H15 C8 0.915 1_555 1_555
H16 C8 0.888 1_555 1_555
H17 C8 0.785 1_555 1_555
C1 C2 1.473 1_555 1_555
C3 C4 1.464 1_555 1_555
#END

data_CSD_CIF_NOJLEE
_audit_creation_date 2008-12-16
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD NOJLEE
_database_code_depnum_ccdc_archive 'CCDC 710762'
_chemical_formula_sum 'C18 H16 O4'
_chemical_formula_moiety
;
C18 H16 O4
;
_journal_coeditor_code "IUCr DN3097"
_journal_coden_Cambridge 591
_journal_volume 64
_journal_year 2008
_journal_page_first o620
_journal_name_full 'Acta Crystallogr.,Sect.C:Cryst.Struct.Commun. '
loop_
_publ_author_name
"H.Allouchi"
"G.Bravic"
"N.Lahrahar"
"J.-P.Desvergne"
"H.Bouas-Laurent"
_chemical_name_systematic
;
2,3-Diethoxy-9,10-anthraquinone
;
_chemical_melting_point 445
_cell_volume   1502.417
_exptl_crystal_colour 'yellow'
_exptl_crystal_density_diffrn 1.31
_exptl_crystal_description 'plate'
_exptl_crystal_preparation 'ethanol/dichloromethane'
_diffrn_ambient_temperature 293
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.0486
_refine_ls_wR_factor_gt 0.0486
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'C 2/m'
_symmetry_Int_Tables_number 12
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2+x,1/2+y,z
3 -x,y,-z
4 1/2-x,1/2+y,-z
5 -x,-y,-z
6 -1/2-x,-1/2-y,-z
7 x,-y,z
8 -1/2+x,-1/2-y,z
_cell_length_a 17.8007(3)
_cell_length_b 6.8163(2)
_cell_length_c 13.9992(3)
_cell_angle_alpha 90
_cell_angle_beta 117.809(1)
_cell_angle_gamma 90
_cell_formula_units_Z 4
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
O 0.68
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C 0.17213(10) 0.00000 0.44422(13)
H1 H 0.11370 0.00000 0.41910
C2 C 0.22587(10) 0.00000 0.55355(12)
O1 O 0.20059(7) 0.00000 0.63146(9)
C3 C 0.31442(10) 0.00000 0.59182(12)
O2 O 0.36107(7) 0.00000 0.70053(8)
C4 C 0.34706(10) 0.00000 0.51911(12)
H2 H 0.40550 0.00000 0.54420
C5 C 0.29888(13) 0.00000 0.13948(15)
H3 H 0.35720 0.00000 0.16350
C6 C 0.29184(10) 0.00000 0.40798(12)
C7 C 0.24355(15) 0.00000 0.02997(15)
H4 H 0.26490 0.00000 -0.01930
C8 C 0.20454(10) 0.00000 0.37048(12)
C9 C 0.15788(16) 0.00000 -0.00623(15)
H5 H 0.12090 0.00000 -0.08000
C10 C 0.12629(14) 0.00000 0.06676(15)
H6 H 0.06790 0.00000 0.04180
C11 C 0.14435(11) 0.00000 0.25381(13)
O3 O 0.06755(8) 0.00000 0.2207(1)
C12 C 0.18047(11) 0.00000 0.17694(13)
C13 C 0.32791(10) 0.00000 0.33156(13)
O4 O 0.40435(8) 0.00000 0.36335(10)
C14 C 0.26744(11) 0.00000 0.21405(12)
C15 C 0.11112(11) 0.00000 0.59751(14)
H7 H 0.08460 -0.11560 0.55450
H8 H 0.08460 0.11560 0.55450
C16 C 0.10190(13) 0.00000 0.69965(16)
H9? H 0.04470 -0.03420 0.68250
H10? H 0.11480 0.12820 0.73170
H11? H 0.14040 -0.09400 0.74960
C17 C 0.45175(11) 0.00000 0.74686(13)
H12 H 0.47120 0.11560 0.72450
H13 H 0.47120 -0.11560 0.72450
C18 C 0.48472(13) 0.00000 0.86741(14)
H14? H 0.54380 -0.03490 0.90240
H15? H 0.45340 -0.09350 0.88610
H16? H 0.47800 0.12840 0.89050
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
C1 H1 0.930 1_555 1_555
C2 C1 1.375 1_555 1_555
O1 C2 1.360 1_555 1_555
C3 C2 1.408 1_555 1_555
O2 C3 1.351 1_555 1_555
C4 C3 1.388 1_555 1_555
H2 C4 0.930 1_555 1_555
C5 H3 0.930 1_555 1_555
C6 C4 1.400 1_555 1_555
C7 C5 1.383 1_555 1_555
H4 C7 0.930 1_555 1_555
C8 C1 1.398 1_555 1_555
C9 C7 1.364 1_555 1_555
H5 C9 0.930 1_555 1_555
C10 C9 1.377 1_555 1_555
H6 C10 0.929 1_555 1_555
C11 C8 1.477 1_555 1_555
O3 C11 1.222 1_555 1_555
C12 C10 1.386 1_555 1_555
C13 C6 1.482 1_555 1_555
O4 C13 1.218 1_555 1_555
C14 C5 1.396 1_555 1_555
C15 O1 1.434 1_555 1_555
H7 C15 0.970 1_555 1_555
H8 C15 0.970 1_555 1_555
C16 C15 1.513 1_555 1_555
C17 O2 1.432 1_555 1_555
H12 C17 0.969 1_555 1_555
H13 C17 0.969 1_555 1_555
C18 C17 1.506 1_555 1_555
C6 C8 1.389 1_555 1_555
C11 C12 1.489 1_555 1_555
C12 C14 1.384 1_555 1_555
C13 C14 1.487 1_555 1_555
#END

data_CSD_CIF_NOKRAI
_audit_creation_date 2014-07-15
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD NOKRAI
_database_code_depnum_ccdc_archive 'CCDC 952803'
_chemical_formula_sum 'C29 H36 Cl2 N6 P2 Pt1'
_chemical_formula_moiety
;
C28 H34 N6 P2 Pt1,C1 H2 Cl2
;
_journal_coden_Cambridge 580
_journal_volume 79
_journal_year 2014
_journal_page_first 16
_journal_name_full 'Polyhedron '
loop_
_publ_author_name
"Janet Braddock-Wilking"
"S.Acharya"
"N.P.Rath"
_chemical_name_systematic
;
trans-bis(2-Phenylethynyl)-bis(1,3,5-triaza-7-phospha-adamantane-P)-platinum(i
i) dichloromethane solvate
;
_cell_volume    709.926
_exptl_crystal_colour 'colorless'
_exptl_crystal_density_diffrn 1.863
_exptl_special_details
;
Absolute configuration

;
_exptl_crystal_description 'needle'
_diffrn_ambient_temperature 100
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.0365
_refine_ls_wR_factor_gt 0.0365
_symmetry_cell_setting triclinic
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
_cell_length_a 6.0985(5)
_cell_length_b 10.2120(9)
_cell_length_c 11.8819(11)
_cell_angle_alpha 103.862(5)
_cell_angle_beta 92.764(5)
_cell_angle_gamma 97.459(4)
_cell_formula_units_Z 1
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
Cl 0.99
N 0.68
P 1.05
Pt 1.36
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Pt1 Pt 0.00000 1.00000 1.00000
P1 P 0.1656(3) 1.21771(18) 1.07011(16)
P2 P 0.0537(3) 0.81564(18) 0.86050(14)
N1 N 0.2517(16) 1.4792(9) 1.0487(8)
N2 N 0.1930(16) 1.4531(9) 1.2428(8)
N3 N 0.5444(13) 1.3987(8) 1.1525(8)
N4 N 0.3515(11) 0.6568(6) 0.7526(5)
N5 N -0.0172(12) 0.5382(7) 0.7793(6)
N6 N 0.0155(12) 0.6719(7) 0.6340(5)
C1 C 0.209(2) 0.9402(15) 1.1114(15)
C2 C 0.334(3) 0.9119(15) 1.1730(14)
C3 C 0.4922(7) 0.8784(6) 1.2541(5)
C4 C 0.4247(7) 0.7846(5) 1.3177(5)
H1 H 0.27480 0.74170 1.30840
C5 C 0.5764(9) 0.7536(6) 1.3950(5)
H2 H 0.53030 0.68960 1.43850
C6 C 0.7957(8) 0.8164(7) 1.4086(5)
H3 H 0.89940 0.79520 1.46140
C7 C 0.8633(6) 0.9101(6) 1.3450(5)
H4 H 1.01310 0.95300 1.35430
C8 C 0.7115(8) 0.9411(5) 1.2677(5)
H5 H 0.75770 1.00520 1.22430
C9 C -0.204(3) 1.0527(14) 0.8910(13)
C10 C -0.333(3) 1.0832(14) 0.8207(12)
C11 C -0.4907(9) 1.1104(7) 0.7380(4)
C12 C -0.6851(9) 1.1586(6) 0.7742(4)
H6 H -0.71420 1.17400 0.85380
C13 C -0.8369(8) 1.1842(7) 0.6940(6)
H7 H -0.96980 1.21720 0.71870
C14 C -0.7943(10) 1.1617(9) 0.5775(5)
H8 H -0.89800 1.17920 0.52270
C15 C -0.5999(11) 1.1135(9) 0.5413(4)
H9 H -0.57070 1.09810 0.46180
C16 C -0.4481(8) 1.0878(7) 0.6216(5)
H10 H -0.31520 1.05490 0.59680
C17 C 0.1373(17) 1.3435(8) 0.9867(9)
H11 H 0.19990 1.31460 0.91090
H12 H -0.02210 1.34840 0.97140
C18 C 0.078(2) 1.3126(10) 1.2089(9)
H13 H -0.08380 1.31340 1.20130
H14 H 0.11060 1.26580 1.27050
C19 C 0.4687(14) 1.2542(9) 1.1049(10)
H15 H 0.51090 1.20340 1.16190
H16 H 0.54340 1.22190 1.03350
C20 C 0.161(2) 1.5270(12) 1.1594(11)
H17 H 0.22860 1.62300 1.19290
H18 H 0.00000 1.52610 1.14460
C21 C 0.4895(14) 1.4773(8) 1.0713(8)
H19 H 0.55070 1.43990 0.99660
H20 H 0.56370 1.57240 1.10170
C22 C 0.440(2) 1.4526(12) 1.2629(12)
H21 H 0.51350 1.54680 1.29920
H22 H 0.46590 1.39590 1.31780
C23 C 0.3418(12) 0.7812(8) 0.8445(6)
H23 H 0.43140 0.85980 0.82530
H24 H 0.40670 0.77070 0.91930
C24 C -0.0776(13) 0.6469(8) 0.8735(7)
H25 H -0.02820 0.63270 0.94970
H26 H -0.24080 0.64330 0.86940
C25 C -0.0375(14) 0.7984(8) 0.7082(6)
H27 H -0.19970 0.79900 0.70060
H28 H 0.03610 0.87710 0.68230
C26 C 0.2265(15) 0.5385(8) 0.7826(7)
H29 H 0.28130 0.53580 0.86170
H30 H 0.25710 0.45440 0.72780
C27 C 0.2596(15) 0.6696(8) 0.6416(6)
H31 H 0.29290 0.59250 0.57980
H32 H 0.33490 0.75470 0.62620
C28 C -0.0952(14) 0.5514(8) 0.6685(7)
H33 H -0.25640 0.55600 0.66850
H34 H -0.07490 0.46830 0.60920
C29 C -0.131(3) 0.4849(15) 0.465(3)
H35 H -0.13080 0.49680 0.38450
H36 H -0.22010 0.55090 0.50910
Cl1 Cl -0.2534(11) 0.3241(6) 0.4603(6)
Cl2 Cl 0.1343(13) 0.5216(12) 0.5266(6)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Pt1 P1 2.259 1_555 1_555
P1 C17 1.820 1_555 1_555
P2 Pt1 2.262 1_555 1_555
N1 C17 1.470 1_555 1_555
N2 C18 1.465 1_555 1_555
N3 C19 1.452 1_555 1_555
N4 C23 1.473 1_555 1_555
N5 C24 1.474 1_555 1_555
N6 C25 1.463 1_555 1_555
C1 Pt1 2.044 1_555 1_555
C2 C1 1.142 1_555 1_555
C3 C2 1.460 1_555 1_555
C4 C3 1.390 1_555 1_555
H1 C4 0.950 1_555 1_555
C5 C4 1.390 1_555 1_555
H2 C5 0.949 1_555 1_555
C6 C5 1.390 1_555 1_555
H3 C6 0.950 1_555 1_555
C7 C6 1.390 1_555 1_555
H4 C7 0.950 1_555 1_555
C8 C3 1.390 1_555 1_555
H5 C8 0.950 1_555 1_555
C9 Pt1 1.967 1_555 1_555
C10 C9 1.240 1_555 1_555
C11 C10 1.441 1_555 1_555
C12 C11 1.390 1_555 1_555
H6 C12 0.950 1_555 1_555
C13 C12 1.389 1_555 1_555
H7 C13 0.950 1_555 1_555
C14 C13 1.391 1_555 1_555
H8 C14 0.949 1_555 1_555
C15 C14 1.390 1_555 1_555
H9 C15 0.949 1_555 1_555
C16 C11 1.390 1_555 1_555
H10 C16 0.950 1_555 1_555
C17 H11 0.989 1_555 1_555
H12 C17 0.990 1_555 1_555
C18 P1 1.843 1_555 1_555
H13 C18 0.988 1_555 1_555
H14 C18 0.991 1_555 1_555
C19 P1 1.844 1_555 1_555
H15 C19 0.990 1_555 1_555
H16 C19 0.989 1_555 1_555
C20 N1 1.452 1_555 1_555
H17 C20 0.991 1_555 1_555
H18 C20 0.988 1_555 1_555
C21 N1 1.466 1_555 1_555
H19 C21 0.990 1_555 1_555
H20 C21 0.990 1_555 1_555
C22 N2 1.515 1_555 1_555
H21 C22 0.991 1_555 1_555
H22 C22 0.990 1_555 1_555
C23 P2 1.846 1_555 1_555
H23 C23 0.990 1_555 1_555
H24 C23 0.990 1_555 1_555
C24 P2 1.848 1_555 1_555
H25 C24 0.990 1_555 1_555
H26 C24 0.990 1_555 1_555
C25 P2 1.828 1_555 1_555
H27 C25 0.990 1_555 1_555
H28 C25 0.990 1_555 1_555
C26 N4 1.470 1_555 1_555
H29 C26 0.990 1_555 1_555
H30 C26 0.991 1_555 1_555
C27 N4 1.449 1_555 1_555
H31 C27 0.990 1_555 1_555
H32 C27 0.990 1_555 1_555
C28 N5 1.421 1_555 1_555
H33 C28 0.990 1_555 1_555
H34 C28 0.991 1_555 1_555
C29 H35 0.993 1_555 1_555
H36 C29 0.989 1_555 1_555
Cl1 C29 1.700 1_555 1_555
Cl2 C29 1.700 1_555 1_555
N2 C20 1.403 1_555 1_555
N3 C21 1.448 1_555 1_555
N3 C22 1.502 1_555 1_555
N5 C26 1.484 1_555 1_555
N6 C27 1.491 1_555 1_555
N6 C28 1.480 1_555 1_555
C7 C8 1.391 1_555 1_555
C15 C16 1.391 1_555 1_555
#END

data_CSD_CIF_NUDPUY
_audit_creation_date 2010-05-04
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD NUDPUY
_database_code_depnum_ccdc_archive 'CCDC 738923'
_chemical_formula_sum 'C25 H26 F1 N3 O4'
_chemical_formula_moiety
;
C23 H22 F1 N3 O3,0.5(C4 H8 O2)
;
_journal_coden_Cambridge 1127
_journal_volume 19
_journal_year 2009
_journal_page_first 5140
_journal_name_full 'Bioorg.Med.Chem.Lett. '
loop_
_publ_author_name
"Tao Wang"
"J.F.Kadow"
"Zhongxing Zhang"
"Zhiwei Yin"
"Qi Gao"
"Dedong Wu"
"D.D.Parker"
"Zheng Yang"
"L.Zadjura"
"B.A.Robinson"
"Yi-Fei Gong"
"W.S.Blair"
"Pei-Yong Shi"
"G.Yamanaka"
"Pin-Fang Lin"
"N.A.Meanwell"
_chemical_name_systematic
;
1-(4-Benzoyl-3,5-dimethylpiperazin-1-yl)-2-(4-fluoro-1H-indol-3-yl)ethane-1,2-
dione ethyl acetate solvate
;
_cell_volume   2321.854
_exptl_crystal_colour 'colorless'
_exptl_crystal_density_diffrn 1.292
_exptl_crystal_description 'plate'
_exptl_crystal_preparation 'ethyl acetate'
_diffrn_ambient_temperature 293
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.0496
_refine_ls_wR_factor_gt 0.0496
_symmetry_cell_setting orthorhombic
_symmetry_space_group_name_H-M 'P 21 21 21'
_symmetry_Int_Tables_number 19
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2-x,-y,1/2+z
3 -x,1/2+y,1/2-z
4 1/2+x,1/2-y,-z
_cell_length_a 6.3659(1)
_cell_length_b 16.7942(4)
_cell_length_c 21.7178(6)
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
F 0.64
N 0.68
O 0.68
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
O1 O 0.9134(4) 0.46607(17) 0.62547(11)
O2 O 0.6312(5) 0.60459(13) 0.68073(10)
O3 O 0.1303(4) 0.60890(11) 0.41657(9)
N1 N 0.5939(4) 0.39331(13) 0.80606(10)
H1 H 0.50460 0.39030 0.83570
N2 N 0.4623(4) 0.53154(12) 0.60934(9)
N3 N 0.3334(4) 0.54746(12) 0.48662(10)
F1 F 1.1787(3) 0.35228(14) 0.68458(9)
C1 C 0.5785(4) 0.44225(16) 0.75785(13)
H2 H 0.47010 0.47850 0.75160
C2 C 0.7734(4) 0.34856(14) 0.80119(11)
C3 C 0.8536(6) 0.29257(16) 0.84180(13)
H3 H 0.78220 0.27950 0.87780
C4 C 1.0390(6) 0.25754(18) 0.82757(14)
H4 H 1.09480 0.21960 0.85410
C5 C 1.1466(5) 0.27687(19) 0.77471(15)
H5 H 1.27330 0.25190 0.76570
C6 C 1.0666(4) 0.33287(17) 0.73541(12)
C7 C 0.8753(4) 0.37092(14) 0.74611(11)
C8 C 0.7457(4) 0.43148(15) 0.71872(11)
C9 C 0.7706(4) 0.47604(18) 0.66261(12)
C10 C 0.6118(5) 0.54316(17) 0.65152(12)
C11 C 0.4330(5) 0.46033(15) 0.57228(12)
H6 H 0.29160 0.44010 0.57790
H7 H 0.53110 0.41950 0.58530
C12 C 0.4691(5) 0.48010(17) 0.50430(12)
H8 H 0.42600 0.43370 0.48000
C13 C 0.3230(5) 0.61875(15) 0.52786(12)
H9 H 0.19150 0.64630 0.51790
C14 C 0.3050(5) 0.59212(16) 0.59440(12)
H10 H 0.32360 0.63770 0.62130
H11 H 0.16570 0.57060 0.60160
C15 C 0.6975(6) 0.4963(3) 0.49040(17)
H12 H 0.71340 0.50810 0.44740
H13 H 0.77970 0.45020 0.50060
H14 H 0.74470 0.54090 0.51440
C16 C 0.4954(7) 0.6768(2) 0.51655(16)
H15 H 0.49850 0.69060 0.47370
H16 H 0.62730 0.65340 0.52800
H17 H 0.47170 0.72390 0.54070
C17 C 0.2351(4) 0.55120(15) 0.43169(12)
C18 C 0.2532(4) 0.48231(14) 0.38741(11)
C19 C 0.4102(6) 0.47953(18) 0.34428(14)
H18 H 0.51560 0.51790 0.34510
C20 C 0.4151(7) 0.4208(2) 0.29957(14)
H19 H 0.52300 0.42010 0.27070
C21 C 0.2648(7) 0.3650(2) 0.29767(16)
H20 H 0.26890 0.32540 0.26780
C22 C 0.1074(7) 0.3665(2) 0.3394(2)
H21 H 0.00200 0.32820 0.33760
C23 C 0.1012(5) 0.4247(2) 0.38474(17)
H22 H -0.00690 0.42450 0.41350
O4 O 1.46180 0.22890 0.44020
C24 C 1.50670 0.27900 0.53360
H23 H 1.44350 0.29430 0.57190
H24 H 1.57180 0.32460 0.51500
H25 H 1.61080 0.23880 0.54090
C25 C 1.35140 0.24890 0.49390
O5 O 1.18320 0.22780 0.50340
C26 C 1.10170 0.24000 0.56890
H26 H 1.12300 0.19090 0.59060
H27 H 1.19060 0.27900 0.58800
C27 C 0.86680 0.26650 0.58080
H28 H 0.84300 0.27120 0.62430
H29 H 0.77300 0.22730 0.56400
H30 H 0.84170 0.31690 0.56130
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
O1 C9 1.227 1_555 1_555
O2 C10 1.217 1_555 1_555
O3 C17 1.221 1_555 1_555
N1 H1 0.860 1_555 1_555
N2 C10 1.335 1_555 1_555
N3 C12 1.474 1_555 1_555
F1 C6 1.354 1_555 1_555
C1 N1 1.335 1_555 1_555
H2 C1 0.930 1_555 1_555
C2 N1 1.372 1_555 1_555
C3 C2 1.387 1_555 1_555
H3 C3 0.931 1_555 1_555
C4 C3 1.354 1_555 1_555
H4 C4 0.930 1_555 1_555
C5 C4 1.376 1_555 1_555
H5 C5 0.930 1_555 1_555
C6 C5 1.368 1_555 1_555
C7 C2 1.412 1_555 1_555
C8 C1 1.374 1_555 1_555
C9 C8 1.439 1_555 1_555
C10 C9 1.533 1_555 1_555
C11 N2 1.454 1_555 1_555
H6 C11 0.970 1_555 1_555
H7 C11 0.970 1_555 1_555
C12 C11 1.531 1_555 1_555
H8 C12 0.980 1_555 1_555
C13 N3 1.497 1_555 1_555
H9 C13 0.981 1_555 1_555
C14 N2 1.464 1_555 1_555
H10 C14 0.970 1_555 1_555
H11 C14 0.970 1_555 1_555
C15 C12 1.510 1_555 1_555
H12 C15 0.960 1_555 1_555
H13 C15 0.960 1_555 1_555
H14 C15 0.961 1_555 1_555
C16 C13 1.488 1_555 1_555
H15 C16 0.959 1_555 1_555
H16 C16 0.960 1_555 1_555
H17 C16 0.961 1_555 1_555
C17 N3 1.349 1_555 1_555
C18 C17 1.509 1_555 1_555
C19 C18 1.371 1_555 1_555
H18 C19 0.930 1_555 1_555
C20 C19 1.384 1_555 1_555
H19 C20 0.930 1_555 1_555
C21 C20 1.340 1_555 1_555
H20 C21 0.929 1_555 1_555
C22 C21 1.351 1_555 1_555
H21 C22 0.930 1_555 1_555
C23 C18 1.370 1_555 1_555
H22 C23 0.929 1_555 1_555
O4 C25 1.402 1_555 1_555
C24 H23 0.959 1_555 1_555
H24 C24 0.960 1_555 1_555
H25 C24 0.959 1_555 1_555
C25 C24 1.406 1_555 1_555
O5 C25 1.147 1_555 1_555
C26 O5 1.528 1_555 1_555
H26 C26 0.959 1_555 1_555
H27 C26 0.960 1_555 1_555
C27 C26 1.581 1_555 1_555
H28 C27 0.960 1_555 1_555
H29 C27 0.961 1_555 1_555
H30 C27 0.960 1_555 1_555
C6 C7 1.395 1_555 1_555
C7 C8 1.438 1_555 1_555
C13 C14 1.517 1_555 1_555
C22 C23 1.388 1_555 1_555
#END

data_CSD_CIF_OCIQUO
_audit_creation_date 2012-02-14
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD OCIQUO
_database_code_depnum_ccdc_archive 'CCDC 814318'
_chemical_formula_sum 'C40 H47 Cl2 N4 O3 Re1'
_chemical_formula_moiety
;
C39 H45 N4 O3 Re1,C1 H2 Cl2
;
_journal_coden_Cambridge 1229
_journal_volume 15
_journal_year 2011
_journal_page_first 622
_journal_name_full 'J.Porphyrins Phthalocyanines '
loop_
_publ_author_name
"Weina Zhang"
"Yi Chang"
"Fan Wu"
"J.Mack"
"N.Kobayashi"
"Zhen Shen"
_chemical_name_systematic
;
(2,3,6,7,12,13,16,17-octaethylporphycene)-tricarbonyl-rhenium(i) 
dichloromethane solvate
;
_cell_volume   1906.269
_exptl_crystal_colour 'dark green'
_exptl_crystal_density_diffrn 1.549
_exptl_crystal_description 'block'
_diffrn_ambient_temperature 291
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.0477
_refine_ls_wR_factor_gt 0.0477
_symmetry_cell_setting triclinic
_symmetry_space_group_name_H-M 'P -1'
_symmetry_Int_Tables_number 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,-z
_cell_length_a 11.1089(9)
_cell_length_b 13.216(1)
_cell_length_c 14.7646(11)
_cell_angle_alpha 77.594(1)
_cell_angle_beta 73.660(1)
_cell_angle_gamma 67.390(1)
_cell_formula_units_Z 2
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
Cl 0.99
N 0.68
O 0.68
Re 1.51
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C 0.2552(8) 0.6318(6) 0.1077(5)
C2 C 0.2815(8) 0.5954(6) 0.0153(6)
C3 C 0.3864(8) 0.6311(6) -0.0402(6)
C4 C 0.4235(7) 0.6881(7) 0.0148(5)
C5 C 0.5070(8) 0.7490(8) -0.0130(6)
H1 H 0.55700 0.74430 -0.07510
C6 C 0.5274(7) 0.8126(7) 0.0339(5)
H2 H 0.59340 0.84080 -0.00220
C7 C 0.4764(8) 0.8495(6) 0.1238(5)
C8 C 0.5483(8) 0.9020(8) 0.1594(6)
C9 C 0.4863(8) 0.9145(7) 0.2504(5)
C10 C 0.3749(7) 0.8765(7) 0.2737(5)
C11 C 0.2748(6) 0.8739(6) 0.3572(5)
C12 C 0.2555(9) 0.8785(7) 0.4591(6)
C13 C 0.1345(8) 0.8702(6) 0.4982(5)
C14 C 0.0788(7) 0.8572(6) 0.4266(5)
C15 C -0.0433(7) 0.8406(6) 0.4433(6)
H3 H -0.10850 0.86950 0.49550
C16 C -0.0769(8) 0.7841(7) 0.3885(5)
H4 H -0.16660 0.79090 0.40470
C17 C 0.0000(8) 0.7191(7) 0.3134(5)
C18 C -0.0268(10) 0.6255(8) 0.3051(7)
C19 C 0.0593(10) 0.5761(8) 0.2298(7)
C20 C 0.1511(8) 0.6410(6) 0.1890(6)
C21 C 0.2119(11) 0.5520(8) -0.0331(7)
H5 H 0.21020 0.48040 -0.00060
H6 H 0.26120 0.54260 -0.09820
C22 C 0.0639(11) 0.6337(11) -0.0329(9)
H7 H 0.00640 0.62060 0.02700
H8 H 0.03390 0.62140 -0.08320
H9 H 0.06170 0.70850 -0.04240
C23 C 0.4507(9) 0.6173(7) -0.1458(6)
H10 H 0.44680 0.55100 -0.16140
H11 H 0.54340 0.61220 -0.16030
C24 C 0.3666(10) 0.7233(8) -0.2035(7)
H12 H 0.31190 0.70380 -0.23190
H13 H 0.42610 0.75300 -0.25240
H14 H 0.31060 0.77770 -0.16130
C25 C 0.6670(8) 0.9316(8) 0.1010(6)
H15 H 0.66870 0.99430 0.12420
H16 H 0.65760 0.95370 0.03560
C26 C 0.7987(8) 0.8368(8) 0.1039(7)
H17 H 0.80670 0.81220 0.16870
H18 H 0.87160 0.86140 0.06910
H19 H 0.80090 0.77690 0.07560
C27 C 0.5248(9) 0.9730(8) 0.3074(7)
H20 H 0.60950 0.98210 0.27420
H21 H 0.53590 0.92930 0.36830
C28 C 0.4141(12) 1.0897(10) 0.3238(7)
H22 H 0.39030 1.12700 0.26460
H23 H 0.44800 1.13270 0.34810
H24 H 0.33650 1.08040 0.36880
C29 C 0.342(1) 0.8759(8) 0.5155(7)
H25 H 0.28930 0.89500 0.57810
H26 H 0.38330 0.93120 0.48660
C30 C 0.4531(12) 0.7617(10) 0.5266(10)
H27 H 0.43930 0.70990 0.49750
H28 H 0.45000 0.73620 0.59300
H29 H 0.53880 0.76830 0.49630
C31 C 0.0667(9) 0.8613(7) 0.6039(5)
H30 H -0.02960 0.88980 0.61100
H31 H 0.08980 0.90560 0.63620
C32 C 0.1112(10) 0.7390(7) 0.6505(5)
H32 H 0.08730 0.69530 0.61910
H33 H 0.06750 0.73530 0.71660
H34 H 0.20630 0.71120 0.64440
C33 C -0.140(1) 0.5837(8) 0.3732(8)
H35 H -0.12650 0.51160 0.35830
H36 H -0.13060 0.57460 0.43820
C34 C -0.2798(11) 0.6581(11) 0.3678(12)
H37 H -0.29240 0.73130 0.37760
H38 H -0.34220 0.63080 0.41610
H39 H -0.29440 0.65980 0.30640
C35 C 0.0785(11) 0.4625(9) 0.2104(7)
H40 H 0.10710 0.45950 0.14230
H41 H -0.00680 0.45130 0.23150
C36 C 0.1824(11) 0.3668(9) 0.2600(9)
H42 H 0.25400 0.39010 0.26070
H43 H 0.21750 0.30370 0.22580
H44 H 0.13980 0.34760 0.32410
C37 C 0.1384(7) 0.8981(5) 0.0661(5)
C38 C 0.1524(8) 1.0355(7) 0.1698(6)
C39 C -0.0486(7) 0.9622(6) 0.2236(5)
C40 C 0.3874(12) 0.5838(10) 0.3948(9)
H45 H 0.33490 0.63710 0.43960
H46 H 0.41680 0.62440 0.33520
Cl1 Cl 0.2842(3) 0.5256(3) 0.3765(2)
Cl2 Cl 0.5265(3) 0.4974(3) 0.4362(2)
N1 N 0.3443(7) 0.6804(5) 0.1041(4)
H47 H 0.35040 0.70360 0.15220
N2 N 0.3699(5) 0.8364(5) 0.1961(4)
N3 N 0.1639(6) 0.8622(5) 0.3441(4)
N4 N 0.1080(6) 0.7259(4) 0.2451(4)
O1 O 0.1399(6) 0.8960(5) -0.0087(4)
O2 O 0.1597(7) 1.1213(5) 0.1535(5)
O3 O -0.1611(5) 1.0101(5) 0.2345(4)
Re1 Re 0.13875(2) 0.89278(2) 0.199010(17)
C40A C 0.6126(12) 0.4162(10) 0.6052(9)
H45A H 0.66510 0.36290 0.56040
H46A H 0.58320 0.37560 0.66480
Cl1A Cl 0.7158(3) 0.4744(3) 0.6235(2)
Cl2A Cl 0.4735(3) 0.5026(3) 0.5638(2)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
C1 C2 1.459 1_555 1_555
C2 C3 1.404 1_555 1_555
C3 C4 1.445 1_555 1_555
C4 C5 1.376 1_555 1_555
C5 H1 0.930 1_555 1_555
C6 C5 1.312 1_555 1_555
H2 C6 0.930 1_555 1_555
C7 C6 1.401 1_555 1_555
C8 C7 1.488 1_555 1_555
C9 C8 1.339 1_555 1_555
C10 C9 1.437 1_555 1_555
C11 C10 1.413 1_555 1_555
C12 C11 1.470 1_555 1_555
C13 C12 1.342 1_555 1_555
C14 C13 1.434 1_555 1_555
C15 C14 1.402 1_555 1_555
H3 C15 0.930 1_555 1_555
C16 C15 1.413 1_555 1_555
H4 C16 0.930 1_555 1_555
C17 C16 1.417 1_555 1_555
C18 C17 1.415 1_555 1_555
C19 C18 1.346 1_555 1_555
C20 C1 1.402 1_555 1_555
C21 C2 1.505 1_555 1_555
H5 C21 0.969 1_555 1_555
H6 C21 0.971 1_555 1_555
C22 C21 1.582 1_555 1_555
H7 C22 0.960 1_555 1_555
H8 C22 0.960 1_555 1_555
H9 C22 0.960 1_555 1_555
C23 C3 1.539 1_555 1_555
H10 C23 0.972 1_555 1_555
H11 C23 0.969 1_555 1_555
C24 C23 1.578 1_555 1_555
H12 C24 0.960 1_555 1_555
H13 C24 0.960 1_555 1_555
H14 C24 0.961 1_555 1_555
C25 C8 1.499 1_555 1_555
H15 C25 0.971 1_555 1_555
H16 C25 0.970 1_555 1_555
C26 C25 1.521 1_555 1_555
H17 C26 0.960 1_555 1_555
H18 C26 0.960 1_555 1_555
H19 C26 0.961 1_555 1_555
C27 C9 1.492 1_555 1_555
H20 C27 0.971 1_555 1_555
H21 C27 0.970 1_555 1_555
C28 C27 1.576 1_555 1_555
H22 C28 0.960 1_555 1_555
H23 C28 0.960 1_555 1_555
H24 C28 0.961 1_555 1_555
C29 C12 1.425 1_555 1_555
H25 C29 0.971 1_555 1_555
H26 C29 0.970 1_555 1_555
C30 C29 1.550 1_555 1_555
H27 C30 0.960 1_555 1_555
H28 C30 0.961 1_555 1_555
H29 C30 0.960 1_555 1_555
C31 C13 1.531 1_555 1_555
H30 C31 0.970 1_555 1_555
H31 C31 0.970 1_555 1_555
C32 C31 1.559 1_555 1_555
H32 C32 0.960 1_555 1_555
H33 C32 0.960 1_555 1_555
H34 C32 0.960 1_555 1_555
C33 C18 1.575 1_555 1_555
H35 C33 0.970 1_555 1_555
H36 C33 0.971 1_555 1_555
C34 C33 1.499 1_555 1_555
H37 C34 0.960 1_555 1_555
H38 C34 0.961 1_555 1_555
H39 C34 0.959 1_555 1_555
C35 C19 1.512 1_555 1_555
H40 C35 0.970 1_555 1_555
H41 C35 0.969 1_555 1_555
C36 C35 1.557 1_555 1_555
H42 C36 0.960 1_555 1_555
H43 C36 0.961 1_555 1_555
H44 C36 0.960 1_555 1_555
C37 O1 1.106 1_555 1_555
C38 O2 1.137 1_555 1_555
C39 O3 1.145 1_555 1_555
C40 H45 0.970 1_555 1_555
H46 C40 0.969 1_555 1_555
Cl1 C40 1.709 1_555 1_555
Cl2 C40 1.715 1_555 1_555
N1 C1 1.356 1_555 1_555
H47 N1 0.860 1_555 1_555
N2 C7 1.392 1_555 1_555
N3 C11 1.368 1_555 1_555
N4 C17 1.352 1_555 1_555
Re1 C37 1.950 1_555 1_555
C40A H45A 0.970 1_555 1_555
H46A C40A 0.969 1_555 1_555
Cl1A C40A 1.709 1_555 1_555
Cl2A C40A 1.715 1_555 1_555
C4 N1 1.372 1_555 1_555
C10 N2 1.384 1_555 1_555
C14 N3 1.322 1_555 1_555
C19 C20 1.498 1_555 1_555
C20 N4 1.392 1_555 1_555
C38 Re1 1.897 1_555 1_555
C39 Re1 1.885 1_555 1_555
N2 Re1 2.373 1_555 1_555
N3 Re1 2.170 1_555 1_555
N4 Re1 2.291 1_555 1_555
#END

data_CSD_CIF_ODIBAE
_audit_creation_date 2002-05-30
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD ODIBAE
_database_code_depnum_ccdc_archive 'CCDC 1225672'
_chemical_formula_sum 'C42 H56 N2 O5 P2 Ru1'
_chemical_formula_moiety
;
C38 H46 N2 O4 P2 Ru1,C4 H10 O1
;
_journal_coden_Cambridge 579
_journal_volume 20
_journal_year 2001
_journal_page_first 1300
_journal_name_full 'Organometallics '
loop_
_publ_author_name
"V.P.Kuznetsov"
"G.P.A.Yap"
"H.Alper"
_chemical_name_systematic
;
trans-bis(Acetato)-bis(2-(S)-(diphenylphosphinomethyl)pyrrolidine)-ruthenium(i
i) diethyl ether solvate
;
_cell_volume   3870.199
_exptl_crystal_density_diffrn 1.428
_exptl_crystal_preparation 'diethyl ether/dichloromethane'
_diffrn_ambient_temperature 203
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.0433
_refine_ls_wR_factor_gt 0.0433
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'C 2'
_symmetry_Int_Tables_number 5
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y,-z
3 1/2+x,1/2+y,z
4 1/2-x,1/2+y,-z
_cell_length_a 15.373(1)
_cell_length_b 15.911(1)
_cell_length_c 16.641(1)
_cell_angle_alpha 90
_cell_angle_beta 108.044(1)
_cell_angle_gamma 90
_cell_formula_units_Z 4
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.71
H 0.23
N 0.68
O 0.68
P 1.05
Ru 1.40
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Ru1 Ru 0.7531(1) 0.6575(1) 0.2440(1)
P1 P 0.6239(1) 0.5712(1) 0.2291(1)
P2 P 0.8801(1) 0.7411(1) 0.2599(1)
N1 N 0.7917(3) 0.6068(3) 0.3694(3)
N2 N 0.7154(3) 0.7045(3) 0.1159(3)
O1 O 0.6852(3) 0.7626(3) 0.2721(3)
O2 O 0.6919(3) 0.7417(4) 0.4074(3)
O3 O 0.8199(3) 0.5483(3) 0.2201(3)
O4 O 0.8135(3) 0.5643(4) 0.0845(3)
C1 C 0.8869(4) 0.5891(4) 0.4185(3)
C2 C 0.8833(3) 0.5297(4) 0.4908(3)
C3 C 0.7819(4) 0.5056(4) 0.4699(3)
C4 C 0.7433(4) 0.5266(4) 0.3765(3)
C5 C 0.6410(5) 0.5402(5) 0.3412(4)
C6 C 0.4780(5) 0.6760(5) 0.2270(5)
C7 C 0.3855(5) 0.7016(5) 0.2005(6)
C8 C 0.3212(4) 0.6562(7) 0.1374(4)
C9 C 0.3448(4) 0.5881(5) 0.1035(4)
C10 C 0.4367(4) 0.5592(5) 0.1294(4)
C11 C 0.5038(4) 0.6032(4) 0.1917(4)
C12 C 0.6192(5) 0.3919(5) 0.2088(4)
C13 C 0.6169(5) 0.3196(5) 0.1637(5)
C14 C 0.6146(5) 0.3269(5) 0.0769(4)
C15 C 0.6203(5) 0.4003(5) 0.0447(4)
C16 C 0.6238(5) 0.4737(5) 0.0919(4)
C17 C 0.6216(4) 0.4718(4) 0.1734(4)
C18 C 0.6169(4) 0.7321(5) 0.0720(4)
C19 C 0.6150(4) 0.8255(4) 0.0757(5)
C20 C 0.7163(4) 0.8527(4) 0.1109(4)
C21 C 0.7687(4) 0.7786(4) 0.0979(4)
C22 C 0.8693(4) 0.7700(5) 0.1503(4)
C23 C 0.8986(5) 0.9186(5) 0.2874(5)
C24 C 0.9025(5) 0.9902(5) 0.3366(5)
C25 C 0.8905(5) 0.9879(5) 0.4114(5)
C26 C 0.8828(5) 0.9060(5) 0.4480(4)
C27 C 0.8796(4) 0.8345(5) 0.4009(4)
C28 C 0.8866(4) 0.8397(5) 0.3188(4)
C29 C 1.0651(4) 0.7386(5) 0.3656(4)
C30 C 1.1531(5) 0.7085(6) 0.3878(5)
C31 C 1.1796(5) 0.6452(6) 0.3452(4)
C32 C 1.1147(5) 0.6091(5) 0.2796(5)
C33 C 1.0263(4) 0.6382(5) 0.2563(4)
C34 C 1.0002(4) 0.7019(4) 0.2971(4)
C35 C 0.6720(5) 0.7833(5) 0.3405(5)
C36 C 0.6224(5) 0.8671(5) 0.3366(4)
C37 C 0.8335(5) 0.5233(5) 0.1526(5)
C38 C 0.8732(6) 0.4370(5) 0.1552(5)
H1 H 0.77170 0.64550 0.40090
H2 H 0.72600 0.66090 0.08390
H3 H 0.91900 0.64120 0.44140
H4 H 0.91890 0.56210 0.38280
H5 H 0.92120 0.47980 0.49250
H6 H 0.90490 0.55850 0.54550
H7 H 0.77500 0.44560 0.48010
H8 H 0.75190 0.53860 0.50350
H9 H 0.76160 0.48230 0.34330
H10 H 0.62090 0.58490 0.37190
H11 H 0.60750 0.48860 0.34430
H12 H 0.52210 0.70730 0.26780
H13 H 0.36720 0.74880 0.22510
H14 H 0.26010 0.67440 0.11870
H15 H 0.30010 0.55840 0.06170
H16 H 0.45260 0.51070 0.10480
H17 H 0.61910 0.38800 0.26510
H18 H 0.61690 0.26670 0.18870
H19 H 0.60890 0.27840 0.04330
H20 H 0.62210 0.40420 -0.01120
H21 H 0.62790 0.52590 0.06680
H22 H 0.59700 0.71310 0.01310
H23 H 0.57590 0.70800 0.10070
H24 H 0.58060 0.84430 0.11310
H25 H 0.58660 0.84920 0.01930
H26 H 0.72840 0.90150 0.08010
H27 H 0.73230 0.86680 0.17100
H28 H 0.76480 0.77660 0.03740
H29 H 0.90090 0.82330 0.14970
H30 H 0.89840 0.72680 0.12520
H31 H 0.90410 0.92360 0.23290
H32 H 0.91410 1.04230 0.31540
H33 H 0.88710 1.03770 0.44060
H34 H 0.87990 0.90220 0.50350
H35 H 0.87280 0.78180 0.42380
H36 H 1.04930 0.78280 0.39590
H37 H 1.19720 0.73260 0.43450
H38 H 1.24080 0.62710 0.36090
H39 H 1.13040 0.56430 0.25000
H40 H 0.98240 0.61280 0.21040
H41 H 0.61550 0.87930 0.39140
H42 H 0.56250 0.86380 0.29460
H43 H 0.65760 0.91140 0.32130
H44 H 0.88050 0.42400 0.10070
H45 H 0.83250 0.39630 0.16800
H46 H 0.93230 0.43490 0.19850
O5 O 0.50000 0.0891(9) 0.00000
C39 C 0.5919(6) 0.1215(7) 0.0189(6)
C40 C 0.6116(16) 0.0307(14) 0.0886(15)
H47 H 0.60250 0.17620 0.04730
H48 H 0.61860 0.11800 -0.02730
H49 H 0.67600 0.02760 0.12100
H50 H 0.59390 -0.02000 0.05520
H51 H 0.57550 0.03600 0.12690
O6 O 1.00000 1.3041(9) 0.50000
C41 C 0.9365(7) 1.2498(7) 0.4458(6)
C42 C 0.8657(16) 1.3222(17) 0.3901(16)
H52 H 0.90680 1.21290 0.47650
H53 H 0.96400 1.21610 0.41070
H54 H 0.81560 1.29510 0.34760
H55 H 0.89840 1.35870 0.36260
H56 H 0.84160 1.35530 0.42740
C39A C 0.4081(6) 0.1215(7) -0.0189(6)
C40A C 0.3884(16) 0.0307(14) -0.0886(15)
H49A H 0.32400 0.02760 -0.12100
H50A H 0.40610 -0.02000 -0.05520
H51A H 0.42450 0.03600 -0.12690
H47A H 0.39750 0.17620 -0.04730
H48A H 0.38140 0.11800 0.02730
C41A C 1.0635(7) 1.2498(7) 0.5542(6)
C42A C 1.1343(16) 1.3222(17) 0.6099(16)
H54A H 1.18440 1.29510 0.65240
H55A H 1.10160 1.35870 0.63740
H56A H 1.15840 1.35530 0.57260
H52A H 1.09320 1.21290 0.52350
H53A H 1.03600 1.21610 0.58930
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Ru1 P1 2.364 1_555 1_555
P1 C5 1.868 1_555 1_555
P2 Ru1 2.309 1_555 1_555
N1 Ru1 2.143 1_555 1_555
N2 Ru1 2.162 1_555 1_555
O1 Ru1 2.099 1_555 1_555
O2 C35 1.249 1_555 1_555
O3 Ru1 2.118 1_555 1_555
O4 C37 1.260 1_555 1_555
C1 N1 1.466 1_555 1_555
C2 C1 1.544 1_555 1_555
C3 C2 1.537 1_555 1_555
C4 N1 1.500 1_555 1_555
C5 C4 1.514 1_555 1_555
C6 C7 1.412 1_555 1_555
C7 C8 1.399 1_555 1_555
C8 C9 1.323 1_555 1_555
C9 C10 1.420 1_555 1_555
C10 C11 1.402 1_555 1_555
C11 P1 1.829 1_555 1_555
C12 C13 1.368 1_555 1_555
C13 C14 1.439 1_555 1_555
C14 C15 1.299 1_555 1_555
C15 C16 1.399 1_555 1_555
C16 C17 1.367 1_555 1_555
C17 P1 1.828 1_555 1_555
C18 N2 1.528 1_555 1_555
C19 C18 1.488 1_555 1_555
C20 C19 1.546 1_555 1_555
C21 N2 1.518 1_555 1_555
C22 P2 1.838 1_555 1_555
C23 C24 1.393 1_555 1_555
C24 C25 1.314 1_555 1_555
C25 C26 1.459 1_555 1_555
C26 C27 1.374 1_555 1_555
C27 C28 1.406 1_555 1_555
C28 P2 1.836 1_555 1_555
C29 C30 1.373 1_555 1_555
C30 C31 1.364 1_555 1_555
C31 C32 1.357 1_555 1_555
C32 C33 1.373 1_555 1_555
C33 C34 1.348 1_555 1_555
C34 P2 1.864 1_555 1_555
C35 O1 1.260 1_555 1_555
C36 C35 1.527 1_555 1_555
C37 O3 1.269 1_555 1_555
C38 C37 1.498 1_555 1_555
H1 N1 0.921 1_555 1_555
H2 N2 0.919 1_555 1_555
H3 C1 0.979 1_555 1_555
H4 C1 0.980 1_555 1_555
H5 C2 0.980 1_555 1_555
H6 C2 0.981 1_555 1_555
H7 C3 0.981 1_555 1_555
H8 C3 0.980 1_555 1_555
H9 C4 0.989 1_555 1_555
H10 C5 0.980 1_555 1_555
H11 C5 0.979 1_555 1_555
H12 C6 0.940 1_555 1_555
H13 C7 0.939 1_555 1_555
H14 C8 0.939 1_555 1_555
H15 C9 0.940 1_555 1_555
H16 C10 0.941 1_555 1_555
H17 C12 0.939 1_555 1_555
H18 C13 0.939 1_555 1_555
H19 C14 0.941 1_555 1_555
H20 C15 0.941 1_555 1_555
H21 C16 0.941 1_555 1_555
H22 C18 0.980 1_555 1_555
H23 C18 0.979 1_555 1_555
H24 C19 0.980 1_555 1_555
H25 C19 0.980 1_555 1_555
H26 C20 0.979 1_555 1_555
H27 C20 0.979 1_555 1_555
H28 C21 0.990 1_555 1_555
H29 C22 0.979 1_555 1_555
H30 C22 0.981 1_555 1_555
H31 C23 0.940 1_555 1_555
H32 C24 0.939 1_555 1_555
H33 C25 0.939 1_555 1_555
H34 C26 0.940 1_555 1_555
H35 C27 0.940 1_555 1_555
H36 C29 0.940 1_555 1_555
H37 C30 0.940 1_555 1_555
H38 C31 0.940 1_555 1_555
H39 C32 0.939 1_555 1_555
H40 C33 0.940 1_555 1_555
H41 C36 0.970 1_555 1_555
H42 C36 0.970 1_555 1_555
H43 C36 0.969 1_555 1_555
H44 C38 0.970 1_555 1_555
H45 C38 0.969 1_555 1_555
H46 C38 0.970 1_555 1_555
O5 C39 1.444 1_555 1_555
C39 C40 1.818 1_555 1_555
C40 H49 0.971 1_555 1_555
H47 C39 0.980 1_555 1_555
H48 C39 0.979 1_555 1_555
H50 C40 0.970 1_555 1_555
H51 C40 0.970 1_555 1_555
O6 C41 1.403 1_555 1_555
C41 C42 1.657 1_555 1_555
C42 H54 0.970 1_555 1_555
H52 C41 0.979 1_555 1_555
H53 C41 0.980 1_555 1_555
H55 C42 0.971 1_555 1_555
H56 C42 0.971 1_555 1_555
C39A O5 1.444 1_555 1_555
C40A C39A 1.818 1_555 1_555
H49A C40A 0.971 1_555 1_555
H50A C40A 0.970 1_555 1_555
H51A C40A 0.970 1_555 1_555
H47A C39A 0.980 1_555 1_555
H48A C39A 0.979 1_555 1_555
C41A O6 1.403 1_555 1_555
C42A C41A 1.657 1_555 1_555
H54A C42A 0.970 1_555 1_555
H55A C42A 0.971 1_555 1_555
H56A C42A 0.971 1_555 1_555
H52A C41A 0.979 1_555 1_555
H53A C41A 0.980 1_555 1_555
C3 C4 1.519 1_555 1_555
C6 C11 1.410 1_555 1_555
C12 C17 1.406 1_555 1_555
C20 C21 1.481 1_555 1_555
C21 C22 1.528 1_555 1_555
C23 C28 1.394 1_555 1_555
C29 C34 1.390 1_555 1_555
#END

data_CSD_CIF_OGOPUW
_audit_creation_date 2010-07-30
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD OGOPUW
_database_code_depnum_ccdc_archive 'CCDC 736327'
_chemical_formula_sum 'C29 H43 N1 P1 Tl1'
_chemical_formula_moiety
;
C29 H43 N1 P1 Tl1
;
_journal_coden_Cambridge 222
_journal_year 2009
_journal_page_first 9728
_journal_name_full 'Dalton Trans. '
loop_
_publ_author_name
"Xiaofei Li"
"Haibin Song"
"Chunming Cui"
_chemical_name_systematic
;
(η⁶-(2,6-Di-isopropylphenyl)(N-(2,6-di-isopropylphenyl)-2,2-dimethylpropani
midoyl)phosphanido-P)-thallium(i)
;
_chemical_melting_point 368.15
_cell_volume   2778.151
_exptl_crystal_colour 'red-black'
_exptl_crystal_density_diffrn 1.533
_exptl_special_details
;
Melts with decomposition.
very air- and moisture-sensitive

;
_exptl_crystal_description 'prism'
_diffrn_ambient_temperature 113
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.0335
_refine_ls_wR_factor_gt 0.0335
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 21/n'
_symmetry_Int_Tables_number 14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2-x,1/2+y,1/2-z
3 -x,-y,-z
4 -1/2+x,-1/2-y,-1/2+z
_cell_length_a 14.442(3)
_cell_length_b 10.787(2)
_cell_length_c 18.310(4)
_cell_angle_alpha 90
_cell_angle_beta 103.105(4)
_cell_angle_gamma 90
_cell_formula_units_Z 4
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.88
H 0.23
N 0.68
P 1.05
Tl 2.06
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Tl1 Tl 0.137046(10) 0.046538(14) 1.042512(8)
P1 P 0.11253(6) 0.04618(8) 0.88453(5)
N1 N 0.29065(18) 0.1365(2) 0.90151(14)
C1 C 0.2092(2) 0.1263(3) 0.85532(18)
C2 C 0.2045(2) 0.1727(3) 0.77507(18)
C3 C 0.1491(3) 0.2953(3) 0.7643(2)
H1 H 0.15160 0.33140 0.71570
H2 H 0.17750 0.35300 0.80450
H3 H 0.08270 0.27960 0.76590
C4 C 0.1543(3) 0.0803(3) 0.71610(19)
H4 H 0.08780 0.07160 0.71940
H5 H 0.18600 -0.00040 0.72500
H6 H 0.15680 0.11020 0.66610
C5 C 0.3044(3) 0.1971(4) 0.7634(2)
H7 H 0.30000 0.23000 0.71290
H8 H 0.34050 0.11940 0.76930
H9 H 0.33670 0.25740 0.80060
C6 C 0.3065(2) 0.1107(3) 0.97842(18)
C7 C 0.3073(2) 0.2115(3) 1.02818(19)
C8 C 0.3369(2) 0.1908(3) 1.10557(19)
H10 H 0.33890 0.25820 1.13930
C9 C 0.3631(3) 0.0742(3) 1.1334(2)
H11 H 0.38380 0.06170 1.18590
C10 C 0.3592(3) -0.0245(3) 1.0848(2)
H12 H 0.37620 -0.10480 1.10470
C11 C 0.3309(2) -0.0094(3) 1.00747(19)
C12 C 0.2840(2) 0.3412(3) 0.9969(2)
H13 H 0.23760 0.33230 0.94760
C13 C 0.3729(3) 0.4034(4) 0.9818(2)
H14 H 0.42060 0.41200 1.02900
H15 H 0.35640 0.48560 0.95990
H16 H 0.39880 0.35250 0.94680
C14 C 0.2376(3) 0.4237(4) 1.0464(2)
H17 H 0.18430 0.37930 1.05930
H18 H 0.21420 0.49980 1.01920
H19 H 0.28450 0.44480 1.09230
C15 C 0.3324(2) -0.1189(3) 0.95561(19)
H20 H 0.30320 -0.09170 0.90320
C16 C 0.4346(3) -0.1573(4) 0.9586(2)
H21 H 0.46970 -0.08650 0.94480
H22 H 0.43510 -0.22550 0.92330
H23 H 0.46470 -0.18440 1.00950
C17 C 0.2747(3) -0.2285(3) 0.9742(2)
H24 H 0.30170 -0.25640 1.02560
H25 H 0.27690 -0.29650 0.93920
H26 H 0.20860 -0.20290 0.96980
C18 C -0.0076(2) 0.0906(3) 0.83031(18)
C19 C -0.0620(2) -0.0021(3) 0.78382(18)
C20 C -0.1593(3) 0.0156(3) 0.75717(19)
H27 H -0.19590 -0.04660 0.72700
C21 C -0.2036(2) 0.1221(4) 0.7739(2)
H28 H -0.27020 0.13210 0.75600
C22 C -0.1511(2) 0.2131(3) 0.8163(2)
H29 H -0.18190 0.28690 0.82640
C23 C -0.0537(2) 0.2002(3) 0.84517(18)
C24 C -0.0172(2) -0.1215(3) 0.76329(18)
H30 H 0.05300 -0.10780 0.77290
C25 C -0.0520(3) -0.1543(4) 0.6804(2)
H31 H -0.12000 -0.17380 0.67000
H32 H -0.01680 -0.22640 0.66860
H33 H -0.04150 -0.08370 0.64960
C26 C -0.0342(3) -0.2289(3) 0.8130(2)
H34 H -0.00160 -0.21200 0.86510
H35 H -0.00930 -0.30560 0.79620
H36 H -0.10260 -0.23780 0.80970
C27 C -0.0019(3) 0.3030(3) 0.89508(19)
H37 H 0.06780 0.28550 0.90480
C28 C -0.0191(3) 0.4323(3) 0.8603(2)
H38 H -0.00480 0.43170 0.81050
H39 H 0.02220 0.49230 0.89230
H40 H -0.08580 0.45570 0.85580
C29 C -0.0306(3) 0.3029(4) 0.9707(2)
H41 H -0.09810 0.32400 0.96300
H42 H 0.00750 0.36420 1.00410
H43 H -0.01960 0.22040 0.99350
Tl1B Tl -0.137046(10) -0.046538(14) 0.957488(8)
P1B P -0.11253(6) -0.04618(8) 1.11547(5)
N1B N -0.29065(18) -0.1365(2) 1.09849(14)
C1B C -0.2092(2) -0.1263(3) 1.14468(18)
C2B C -0.2045(2) -0.1727(3) 1.22493(18)
C3B C -0.1491(3) -0.2953(3) 1.2357(2)
H1B H -0.15160 -0.33140 1.28430
H2B H -0.17750 -0.35300 1.19550
H3B H -0.08270 -0.27960 1.23410
C4B C -0.1543(3) -0.0803(3) 1.28390(19)
H4B H -0.08780 -0.07160 1.28060
H5B H -0.18600 0.00040 1.27500
H6B H -0.15680 -0.11020 1.33390
C5B C -0.3044(3) -0.1971(4) 1.2366(2)
H7B H -0.30000 -0.23000 1.28710
H8B H -0.34050 -0.11940 1.23070
H9B H -0.33670 -0.25740 1.19940
C6B C -0.3065(2) -0.1107(3) 1.02158(18)
C7B C -0.3073(2) -0.2115(3) 0.97182(19)
C8B C -0.3369(2) -0.1908(3) 0.89443(19)
H10B H -0.33890 -0.25820 0.86070
C9B C -0.3631(3) -0.0742(3) 0.8666(2)
H11B H -0.38380 -0.06170 0.81410
C10B C -0.3592(3) 0.0245(3) 0.9152(2)
H12B H -0.37620 0.10480 0.89530
C11B C -0.3309(2) 0.0094(3) 0.99253(19)
C12B C -0.2840(2) -0.3412(3) 1.0031(2)
H13B H -0.23760 -0.33230 1.05240
C13B C -0.3729(3) -0.4034(4) 1.0182(2)
H14B H -0.42060 -0.41200 0.97100
H15B H -0.35640 -0.48560 1.04010
H16B H -0.39880 -0.35250 1.05320
C14B C -0.2376(3) -0.4237(4) 0.9536(2)
H17B H -0.18430 -0.37930 0.94070
H18B H -0.21420 -0.49980 0.98080
H19B H -0.28450 -0.44480 0.90770
C15B C -0.3324(2) 0.1189(3) 1.04439(19)
H20B H -0.30320 0.09170 1.09680
C16B C -0.4346(3) 0.1573(4) 1.0414(2)
H21B H -0.46970 0.08650 1.05520
H22B H -0.43510 0.22550 1.07670
H23B H -0.46470 0.18440 0.99050
C17B C -0.2747(3) 0.2285(3) 1.0258(2)
H24B H -0.30170 0.25640 0.97440
H25B H -0.27690 0.29650 1.06080
H26B H -0.20860 0.20290 1.03020
C18B C 0.0076(2) -0.0906(3) 1.16969(18)
C19B C 0.0620(2) 0.0021(3) 1.21618(18)
C20B C 0.1593(3) -0.0156(3) 1.24283(19)
H27B H 0.19590 0.04660 1.27300
C21B C 0.2036(2) -0.1221(4) 1.2261(2)
H28B H 0.27020 -0.13210 1.24400
C22B C 0.1511(2) -0.2131(3) 1.1837(2)
H29B H 0.18190 -0.28690 1.17360
C23B C 0.0537(2) -0.2002(3) 1.15483(18)
C24B C 0.0172(2) 0.1215(3) 1.23671(18)
H30B H -0.05300 0.10780 1.22710
C25B C 0.0520(3) 0.1543(4) 1.3196(2)
H31B H 0.12000 0.17380 1.33000
H32B H 0.01680 0.22640 1.33140
H33B H 0.04150 0.08370 1.35040
C26B C 0.0342(3) 0.2289(3) 1.1870(2)
H34B H 0.00160 0.21200 1.13490
H35B H 0.00930 0.30560 1.20380
H36B H 0.10260 0.23780 1.19030
C27B C 0.0019(3) -0.3030(3) 1.10492(19)
H37B H -0.06780 -0.28550 1.09520
C28B C 0.0191(3) -0.4323(3) 1.1397(2)
H38B H 0.00480 -0.43170 1.18950
H39B H -0.02220 -0.49230 1.10770
H40B H 0.08580 -0.45570 1.14420
C29B C 0.0306(3) -0.3029(4) 1.0293(2)
H41B H 0.09810 -0.32400 1.03700
H42B H -0.00750 -0.36420 0.99590
H43B H 0.01960 -0.22040 1.00650
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Tl1 P1 2.833 1_555 1_555
P1 C1 1.822 1_555 1_555
N1 C1 1.288 1_555 1_555
C1 C2 1.539 1_555 1_555
C2 C3 1.535 1_555 1_555
C3 H1 0.979 1_555 1_555
H2 C3 0.980 1_555 1_555
H3 C3 0.981 1_555 1_555
C4 C2 1.526 1_555 1_555
H4 C4 0.980 1_555 1_555
H5 C4 0.980 1_555 1_555
H6 C4 0.979 1_555 1_555
C5 C2 1.528 1_555 1_555
H7 C5 0.979 1_555 1_555
H8 C5 0.980 1_555 1_555
H9 C5 0.980 1_555 1_555
C6 Tl1 3.024 1_555 1_555
C7 Tl1 3.094 1_555 1_555
C8 Tl1 3.252 1_555 1_555
H10 C8 0.950 1_555 1_555
C9 Tl1 3.325 1_555 1_555
H11 C9 0.949 1_555 1_555
C10 Tl1 3.218 1_555 1_555
H12 C10 0.950 1_555 1_555
C11 Tl1 3.071 1_555 1_555
C12 C7 1.520 1_555 1_555
H13 C12 0.999 1_555 1_555
C13 C12 1.528 1_555 1_555
H14 C13 0.980 1_555 1_555
H15 C13 0.980 1_555 1_555
H16 C13 0.980 1_555 1_555
C14 C12 1.529 1_555 1_555
H17 C14 0.980 1_555 1_555
H18 C14 0.980 1_555 1_555
H19 C14 0.979 1_555 1_555
C15 C11 1.519 1_555 1_555
H20 C15 1.001 1_555 1_555
C16 C15 1.522 1_555 1_555
H21 C16 0.981 1_555 1_555
H22 C16 0.980 1_555 1_555
H23 C16 0.979 1_555 1_555
C17 C15 1.529 1_555 1_555
H24 C17 0.981 1_555 1_555
H25 C17 0.979 1_555 1_555
H26 C17 0.979 1_555 1_555
C18 P1 1.856 1_555 1_555
C19 C18 1.428 1_555 1_555
C20 C19 1.392 1_555 1_555
H27 C20 0.950 1_555 1_555
C21 C20 1.383 1_555 1_555
H28 C21 0.949 1_555 1_555
C22 C21 1.369 1_555 1_555
H29 C22 0.950 1_555 1_555
C23 C18 1.413 1_555 1_555
C24 C19 1.526 1_555 1_555
H30 C24 1.000 1_555 1_555
C25 C24 1.528 1_555 1_555
H31 C25 0.980 1_555 1_555
H32 C25 0.980 1_555 1_555
H33 C25 0.980 1_555 1_555
C26 C24 1.527 1_555 1_555
H34 C26 0.980 1_555 1_555
H35 C26 0.979 1_555 1_555
H36 C26 0.981 1_555 1_555
C27 C23 1.521 1_555 1_555
H37 C27 1.000 1_555 1_555
C28 C27 1.530 1_555 1_555
H38 C28 0.980 1_555 1_555
H39 C28 0.980 1_555 1_555
H40 C28 0.981 1_555 1_555
C29 C27 1.533 1_555 1_555
H41 C29 0.980 1_555 1_555
H42 C29 0.981 1_555 1_555
H43 C29 0.981 1_555 1_555
Tl1B P1B 2.833 1_555 1_555
P1B C1B 1.822 1_555 1_555
N1B C1B 1.288 1_555 1_555
C1B C2B 1.539 1_555 1_555
C2B C3B 1.535 1_555 1_555
C3B H1B 0.979 1_555 1_555
H2B C3B 0.980 1_555 1_555
H3B C3B 0.981 1_555 1_555
C4B C2B 1.526 1_555 1_555
H4B C4B 0.980 1_555 1_555
H5B C4B 0.980 1_555 1_555
H6B C4B 0.979 1_555 1_555
C5B C2B 1.528 1_555 1_555
H7B C5B 0.979 1_555 1_555
H8B C5B 0.980 1_555 1_555
H9B C5B 0.980 1_555 1_555
C6B Tl1B 3.024 1_555 1_555
C7B Tl1B 3.094 1_555 1_555
C8B Tl1B 3.252 1_555 1_555
H10B C8B 0.950 1_555 1_555
C9B Tl1B 3.325 1_555 1_555
H11B C9B 0.949 1_555 1_555
C10B Tl1B 3.218 1_555 1_555
H12B C10B 0.950 1_555 1_555
C11B Tl1B 3.071 1_555 1_555
C12B C7B 1.520 1_555 1_555
H13B C12B 0.999 1_555 1_555
C13B C12B 1.528 1_555 1_555
H14B C13B 0.980 1_555 1_555
H15B C13B 0.980 1_555 1_555
H16B C13B 0.980 1_555 1_555
C14B C12B 1.529 1_555 1_555
H17B C14B 0.980 1_555 1_555
H18B C14B 0.980 1_555 1_555
H19B C14B 0.979 1_555 1_555
C15B C11B 1.519 1_555 1_555
H20B C15B 1.001 1_555 1_555
C16B C15B 1.522 1_555 1_555
H21B C16B 0.981 1_555 1_555
H22B C16B 0.980 1_555 1_555
H23B C16B 0.979 1_555 1_555
C17B C15B 1.529 1_555 1_555
H24B C17B 0.981 1_555 1_555
H25B C17B 0.979 1_555 1_555
H26B C17B 0.979 1_555 1_555
C18B P1B 1.856 1_555 1_555
C19B C18B 1.428 1_555 1_555
C20B C19B 1.392 1_555 1_555
H27B C20B 0.950 1_555 1_555
C21B C20B 1.383 1_555 1_555
H28B C21B 0.949 1_555 1_555
C22B C21B 1.369 1_555 1_555
H29B C22B 0.950 1_555 1_555
C23B C18B 1.413 1_555 1_555
C24B C19B 1.526 1_555 1_555
H30B C24B 1.000 1_555 1_555
C25B C24B 1.528 1_555 1_555
H31B C25B 0.980 1_555 1_555
H32B C25B 0.980 1_555 1_555
H33B C25B 0.980 1_555 1_555
C26B C24B 1.527 1_555 1_555
H34B C26B 0.980 1_555 1_555
H35B C26B 0.979 1_555 1_555
H36B C26B 0.981 1_555 1_555
C27B C23B 1.521 1_555 1_555
H37B C27B 1.000 1_555 1_555
C28B C27B 1.530 1_555 1_555
H38B C28B 0.980 1_555 1_555
H39B C28B 0.980 1_555 1_555
H40B C28B 0.981 1_555 1_555
C29B C27B 1.533 1_555 1_555
H41B C29B 0.980 1_555 1_555
H42B C29B 0.981 1_555 1_555
H43B C29B 0.981 1_555 1_555
N1 C6 1.402 1_555 1_555
C6 C7 1.417 1_555 1_555
C6 C11 1.414 1_555 1_555
C7 C8 1.402 1_555 1_555
C8 C9 1.377 1_555 1_555
C9 C10 1.381 1_555 1_555
C10 C11 1.391 1_555 1_555
C22 C23 1.393 1_555 1_555
N1B C6B 1.402 1_555 1_555
C6B C7B 1.417 1_555 1_555
C6B C11B 1.414 1_555 1_555
C7B C8B 1.402 1_555 1_555
C8B C9B 1.377 1_555 1_555
C9B C10B 1.381 1_555 1_555
C10B C11B 1.391 1_555 1_555
C22B C23B 1.393 1_555 1_555
#END

data_CSD_CIF_OGOYEQ
_audit_creation_date 2015-06-22
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD OGOYEQ
_database_code_depnum_ccdc_archive 'CCDC 1055400'
_chemical_formula_sum 'C28.32 H26.64 O7.08'
_chemical_formula_moiety
;
C24 H18 O6,1.08(C4 H8 O1)
;
_journal_coden_Cambridge 1088
_journal_volume 26
_journal_year 2015
_journal_page_first 1625
_journal_name_full 'Synlett '
loop_
_publ_author_name
"Qing Ji"
"L.H.Do"
"O.S.Miljanic"
_chemical_name_systematic
;
3,10,17-trihydroxytetracyclo[16.3.1.1^4,8^.1^11,15^]tetracosa-1(22),4(24),5,7,
11(23),12,14,18,20-nonaene-2,9,16-trione tetrahydrofuran solvate
;
_cell_volume   1728.317
_exptl_crystal_colour 'colorless'
_exptl_crystal_density_diffrn 1.384
_exptl_crystal_description 'block'
_diffrn_ambient_temperature 123
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.05
_refine_ls_wR_factor_gt 0.05
_symmetry_cell_setting rhombohedral
_symmetry_space_group_name_H-M 'R 3'
_symmetry_Int_Tables_number 146
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -y,x-y,z
3 -x+y,-x,z
4 2/3+x,1/3+y,1/3+z
5 2/3-y,1/3+x-y,1/3+z
6 2/3-x+y,1/3-x,1/3+z
7 1/3+x,2/3+y,2/3+z
8 1/3-y,2/3+x-y,2/3+z
9 1/3-x+y,2/3-x,2/3+z
_cell_length_a 14.650(2)
_cell_length_b 14.650(2)
_cell_length_c 9.2986(16)
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_formula_units_Z 3
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
O 0.68
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C 0.21811(11) 0.06550(11) 0.87508(15)
C2 C 0.16325(11) 0.10345(11) 0.95525(15)
H1 H 0.12220 0.06460 1.03570
C3 C 0.16859(11) 0.19797(11) 0.91760(16)
C4 C 0.22704(14) 0.25291(13) 0.7974(2)
H2 H 0.23000 0.31690 0.77010
C5 C 0.28093(18) 0.21497(15) 0.7170(2)
H3 H 0.32070 0.25310 0.63540
C6 C 0.27676(15) 0.12166(14) 0.7556(2)
H4 H 0.31390 0.09600 0.70070
C7 C 0.21873(11) -0.03216(12) 0.91426(16)
C8 C 0.11557(12) 0.24541(12) 1.00620(17)
O1 O 0.28604(10) -0.0507(1) 0.86988(14)
O2 O 0.19137(12) 0.34815(12) 1.05095(18)
H5 H 0.16180 0.37410 1.10000
H6 H 0.0800(18) 0.1991(18) 1.097(2)
O3 O 0.0557(6) 0.1035(6) 1.3771(7)
C9 C 0.032(2) 0.0502(12) 1.5170(17)
H7 H 0.00750 0.08550 1.58510
H8 H 0.09610 0.05350 1.55710
C10 C -0.0533(12) -0.0636(9) 1.4965(12)
H9 H -0.12210 -0.07590 1.53280
H10 H -0.03500 -0.11200 1.54610
C11 C -0.0561(10) -0.0787(9) 1.3263(12)
H11 H -0.01070 -0.10750 1.29590
H12 H -0.12880 -0.12560 1.29130
C12 C -0.0149(9) 0.0286(7) 1.2760(12)
H13 H 0.02230 0.03780 1.18360
H14 H -0.07420 0.04150 1.25860
C1A C -0.06550(11) 0.15261(11) 0.87508(15)
C2A C -0.10345(11) 0.05980(11) 0.95525(15)
H1A H -0.06460 0.05760 1.03570
C3A C -0.19797(11) -0.02938(11) 0.91760(16)
C4A C -0.25291(14) -0.02587(13) 0.7974(2)
H2A H -0.31690 -0.08690 0.77010
C5A C -0.21497(18) 0.06596(15) 0.7170(2)
H3A H -0.25310 0.06760 0.63540
C6A C -0.12166(15) 0.15510(14) 0.7556(2)
H4A H -0.09600 0.21790 0.70070
C7A C 0.03216(11) 0.25089(12) 0.91426(16)
C8A C -0.24541(12) -0.12984(12) 1.00620(17)
O1A O 0.0507(1) 0.33674(10) 0.86988(14)
O2A O -0.34815(12) -0.15678(12) 1.05095(18)
H5A H -0.37410 -0.21230 1.10000
H6A H -0.1991(18) -0.1191(18) 1.097(2)
C1B C -0.15261(11) -0.21811(11) 0.87508(15)
C2B C -0.05980(11) -0.16325(11) 0.95525(15)
H1B H -0.05760 -0.12220 1.03570
C3B C 0.02938(11) -0.16859(11) 0.91760(16)
C4B C 0.02587(14) -0.22704(13) 0.7974(2)
H2B H 0.08690 -0.23000 0.77010
C5B C -0.06596(18) -0.28093(15) 0.7170(2)
H3B H -0.06760 -0.32070 0.63540
C6B C -0.15510(15) -0.27676(14) 0.7556(2)
H4B H -0.21790 -0.31390 0.70070
C7B C -0.25089(11) -0.21873(12) 0.91426(16)
C8B C 0.12984(12) -0.11557(12) 1.00620(17)
O1B O -0.33674(10) -0.28604(10) 0.86988(14)
O2B O 0.15678(12) -0.19137(12) 1.05095(18)
H5B H 0.21230 -0.16180 1.10000
H6B H 0.1191(18) -0.0800(18) 1.097(2)
O3A O -0.1035(6) -0.0478(6) 1.3771(7)
C9A C -0.0502(20) -0.0182(12) 1.5170(17)
H7A H -0.08550 -0.07800 1.58510
H8A H -0.05350 0.04260 1.55710
C10A C 0.0636(12) 0.0103(9) 1.4965(12)
H9A H 0.07590 -0.04620 1.53280
H10A H 0.11200 0.07700 1.54610
C11A C 0.0787(10) 0.0226(9) 1.3263(12)
H11A H 0.10750 0.09680 1.29590
H12A H 0.12560 -0.00320 1.29130
C12A C -0.0286(9) -0.0435(7) 1.2760(12)
H13A H -0.03780 -0.01550 1.18360
H14A H -0.04150 -0.11570 1.25860
O3B O 0.0478(6) -0.0557(6) 1.3771(7)
C9B C 0.0182(20) -0.0320(12) 1.5170(17)
H7B H 0.07800 -0.00750 1.58510
H8B H -0.04260 -0.09610 1.55710
C10B C -0.0103(12) 0.0533(9) 1.4965(12)
H9B H 0.04620 0.12210 1.53280
H10B H -0.07700 0.03500 1.54610
C11B C -0.0226(10) 0.0561(9) 1.3263(12)
H11B H -0.09680 0.01070 1.29590
H12B H 0.00320 0.12880 1.29130
C12B C 0.0435(9) 0.0149(7) 1.2760(12)
H13B H 0.01550 -0.02230 1.18360
H14B H 0.11570 0.07420 1.25860
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
C1 C2 1.399 1_555 1_555
C2 H1 0.950 1_555 1_555
C3 C2 1.392 1_555 1_555
C4 C3 1.393 1_555 1_555
H2 C4 0.951 1_555 1_555
C5 C4 1.389 1_555 1_555
H3 C5 0.950 1_555 1_555
C6 C1 1.394 1_555 1_555
H4 C6 0.950 1_555 1_555
C7 C1 1.481 1_555 1_555
C8 C3 1.518 1_555 1_555
O1 C7 1.218 1_555 1_555
O2 C8 1.414 1_555 1_555
H5 O2 0.840 1_555 1_555
H6 C8 1.045 1_555 1_555
O3 C9 1.467 1_555 1_555
C9 H7 0.991 1_555 1_555
H8 C9 0.989 1_555 1_555
C10 C9 1.515 1_555 1_555
H9 C10 0.990 1_555 1_555
H10 C10 0.989 1_555 1_555
C11 C10 1.596 1_555 1_555
H11 C11 0.990 1_555 1_555
H12 C11 0.990 1_555 1_555
C12 O3 1.422 1_555 1_555
H13 C12 0.990 1_555 1_555
H14 C12 0.990 1_555 1_555
C1A C2A 1.399 1_555 1_555
C2A H1A 0.950 1_555 1_555
C3A C2A 1.392 1_555 1_555
C4A C3A 1.393 1_555 1_555
H2A C4A 0.951 1_555 1_555
C5A C4A 1.389 1_555 1_555
H3A C5A 0.950 1_555 1_555
C6A C1A 1.394 1_555 1_555
H4A C6A 0.950 1_555 1_555
C7A C8 1.526 1_555 1_555
C8A C3A 1.518 1_555 1_555
O1A C7A 1.218 1_555 1_555
O2A C8A 1.414 1_555 1_555
H5A O2A 0.840 1_555 1_555
H6A C8A 1.045 1_555 1_555
C1B C2B 1.399 1_555 1_555
C2B H1B 0.950 1_555 1_555
C3B C2B 1.392 1_555 1_555
C4B C3B 1.393 1_555 1_555
H2B C4B 0.951 1_555 1_555
C5B C4B 1.389 1_555 1_555
H3B C5B 0.950 1_555 1_555
C6B C1B 1.394 1_555 1_555
H4B C6B 0.950 1_555 1_555
C7B C8A 1.526 1_555 1_555
C8B C7 1.526 1_555 1_555
O1B C7B 1.218 1_555 1_555
O2B C8B 1.414 1_555 1_555
H5B O2B 0.840 1_555 1_555
H6B C8B 1.045 1_555 1_555
O3A C9A 1.467 1_555 1_555
C9A H7A 0.991 1_555 1_555
H8A C9A 0.989 1_555 1_555
C10A C9A 1.515 1_555 1_555
H9A C10A 0.990 1_555 1_555
H10A C10A 0.989 1_555 1_555
C11A C10A 1.596 1_555 1_555
H11A C11A 0.990 1_555 1_555
H12A C11A 0.990 1_555 1_555
C12A O3A 1.422 1_555 1_555
H13A C12A 0.990 1_555 1_555
H14A C12A 0.990 1_555 1_555
O3B C9B 1.467 1_555 1_555
C9B H7B 0.991 1_555 1_555
H8B C9B 0.989 1_555 1_555
C10B C9B 1.515 1_555 1_555
H9B C10B 0.990 1_555 1_555
H10B C10B 0.989 1_555 1_555
C11B C10B 1.596 1_555 1_555
H11B C11B 0.990 1_555 1_555
H12B C11B 0.990 1_555 1_555
C12B O3B 1.422 1_555 1_555
H13B C12B 0.990 1_555 1_555
H14B C12B 0.990 1_555 1_555
C5 C6 1.385 1_555 1_555
C11 C12 1.451 1_555 1_555
C1A C7A 1.481 1_555 1_555
C5A C6A 1.385 1_555 1_555
C1B C7B 1.481 1_555 1_555
C3B C8B 1.518 1_555 1_555
C5B C6B 1.385 1_555 1_555
C11A C12A 1.451 1_555 1_555
C11B C12B 1.451 1_555 1_555
#END

data_CSD_CIF_OHILIB
_audit_creation_date 2010-08-06
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD OHILIB
_database_code_depnum_ccdc_archive 'CCDC 721099'
_chemical_formula_sum 'C40.5 H44 N4 Ni1 O8.5'
_chemical_formula_moiety
;
C38 H34 N4 Ni1 O6,2.5(C1 H4 O1)
;
_journal_coden_Cambridge 1350
_journal_volume 11
_journal_year 2009
_journal_page_first 2650
_journal_name_full 'CrystEngComm '
loop_
_publ_author_name
"P.Halder"
"B.Chakraborty"
"P.R.Banerjee"
"E.Zangrando"
"T.K.Paine"
_chemical_name_systematic
;
bis((hydroxy)(diphenyl)acetato)(bis(pyridin-2-amine))nickel methanol solvate
;
_cell_volume   1934.208
_exptl_crystal_colour 'green'
_exptl_crystal_density_diffrn 1.342
_exptl_crystal_description 'block'
_diffrn_ambient_temperature 150
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.0359
_refine_ls_wR_factor_gt 0.0359
_symmetry_cell_setting triclinic
_symmetry_space_group_name_H-M 'P -1'
_symmetry_Int_Tables_number 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,-z
_cell_length_a 11.621(2)
_cell_length_b 13.006(2)
_cell_length_c 15.093(3)
_cell_angle_alpha 74.50(2)
_cell_angle_beta 68.63(2)
_cell_angle_gamma 66.967(10)
_cell_formula_units_Z 2
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
N 0.68
Ni 1.24
O 0.68
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Ni1 Ni 0.10689(2) 0.045129(18) 0.215565(14)
N1 N 0.14663(14) 0.18370(12) 0.22642(10)
N2 N 0.29959(14) -0.02912(13) 0.13614(10)
N3 N 0.07649(19) 0.16405(15) 0.39224(12)
H1 H 0.07340 0.09700 0.39390
H2 H 0.05480 0.19030 0.44620
N4 N 0.25298(17) -0.05657(15) 0.00942(12)
H3 H 0.17370 -0.00850 0.02820
H4 H 0.27630 -0.08910 -0.04150
O1 O 0.06538(12) -0.09971(10) 0.22460(8)
H5 H 0.034(2) -0.1135(17) 0.1920(15)
O2 O 0.13958(12) -0.04826(10) 0.34021(8)
O3 O 0.16053(14) -0.21244(11) 0.43589(9)
O4 O -0.09316(11) 0.12596(10) 0.27757(8)
H6 H -0.137(2) 0.1282(17) 0.3316(15)
O5 O 0.03888(11) 0.11939(10) 0.10092(8)
O6 O -0.13659(13) 0.19874(13) 0.04931(9)
C1 C 0.1907(2) 0.24461(18) 0.14255(15)
H7 H 0.21650 0.21380 0.08520
C2 C 0.2008(3) 0.3477(2) 0.13450(17)
H8 H 0.23350 0.38710 0.07340
C3 C 0.1618(2) 0.39360(18) 0.21813(18)
H9 H 0.16520 0.46640 0.21500
C4 C 0.11898(19) 0.33367(17) 0.30424(16)
H10 H 0.09240 0.36400 0.36200
C5 C 0.11418(17) 0.22624(16) 0.30755(13)
C6 C 0.39021(19) -0.05037(18) 0.18134(15)
H11 H 0.36510 -0.01140 0.23390
C7 C 0.5139(2) -0.1233(2) 0.15675(18)
H12 H 0.57290 -0.13610 0.19170
C8 C 0.5517(2) -0.1789(2) 0.07849(18)
H13 H 0.63690 -0.23210 0.06020
C9 C 0.4660(2) -0.15651(18) 0.02816(15)
H14 H 0.49200 -0.19190 -0.02670
C10 C 0.33849(18) -0.08040(16) 0.05847(13)
C11 C 0.13930(16) -0.14851(15) 0.36178(12)
C12 C 0.10863(17) -0.19556(14) 0.29209(12)
C13 C 0.23098(17) -0.28322(14) 0.23931(13)
C14 C 0.3444(2) -0.33152(19) 0.2664(2)
H15 H 0.34850 -0.31090 0.32080
C15 C 0.4527(2) -0.4101(2) 0.2150(2)
H16 H 0.53000 -0.44240 0.23470
C16 C 0.4494(2) -0.44125(18) 0.13669(18)
H17 H 0.52320 -0.49580 0.10250
C17 C 0.3379(2) -0.39278(18) 0.10799(16)
H18 H 0.33500 -0.41270 0.05290
C18 C 0.2301(2) -0.31508(17) 0.15911(14)
H19 H 0.15340 -0.28270 0.13880
C19 C -0.00424(17) -0.24107(15) 0.35020(12)
C20 C 0.0116(2) -0.35550(16) 0.37228(14)
H20 H 0.09560 -0.40920 0.35070
C21 C -0.0946(2) -0.39161(19) 0.42567(16)
H21 H -0.08300 -0.47010 0.44010
C22 C -0.2166(2) -0.3150(2) 0.45790(16)
H22 H -0.28930 -0.34030 0.49360
C23 C -0.2326(2) -0.20167(19) 0.43810(16)
H23 H -0.31640 -0.14840 0.46110
C24 C -0.12732(19) -0.16481(17) 0.38493(15)
H24 H -0.13930 -0.08630 0.37200
C25 C -0.08197(17) 0.17089(15) 0.11307(12)
C26 C -0.16456(16) 0.20465(14) 0.21377(12)
C27 C -0.17424(17) 0.32493(15) 0.21518(14)
C28 C -0.1543(2) 0.40204(19) 0.13275(19)
H25 H -0.13250 0.38070 0.07170
C29 C -0.1660(3) 0.5107(2) 0.1390(3)
H26 H -0.15000 0.56230 0.08170
C30 C -0.2000(3) 0.5442(2) 0.2253(3)
H27 H -0.21030 0.61930 0.22880
C31 C -0.2191(2) 0.4691(2) 0.3066(2)
H28 H -0.24160 0.49160 0.36730
C32 C -0.2063(2) 0.36019(17) 0.30230(17)
H29 H -0.21970 0.30880 0.36010
C33 C -0.29833(17) 0.19031(15) 0.24170(12)
C34 C -0.30388(19) 0.08406(17) 0.24865(16)
H30 H -0.22510 0.02250 0.23380
C35 C -0.4227(2) 0.0664(2) 0.27688(19)
H31 H -0.42500 -0.00730 0.28230
C36 C -0.5376(2) 0.1547(2) 0.29714(19)
H32 H -0.61920 0.14260 0.31560
C37 C -0.5336(2) 0.2602(2) 0.2906(2)
H33 H -0.61280 0.32140 0.30510
C38 C -0.41416(19) 0.27835(18) 0.26262(17)
H34 H -0.41250 0.35210 0.25790
C39 C 0.1217(2) 0.1916(2) -0.13960(15)
H35 H 0.06510 0.26980 -0.13240
H36 H 0.17280 0.18720 -0.20720
H37 H 0.18100 0.16700 -0.10000
O7 O 0.04390(13) 0.12099(11) -0.10963(9)
H38 H -0.01340 0.13700 -0.05740
C40 C -0.3467(2) 0.1065(2) 0.50888(17)
H39 H -0.34240 0.04400 0.56230
H40 H -0.38190 0.09350 0.46440
H41 H -0.40390 0.17750 0.53400
O8 O -0.22180(14) 0.11302(14) 0.46045(9)
H42 H -0.20030 0.14220 0.49280
C41 C 0.4186(8) -0.4702(7) 0.4694(6)
H43 H 0.42050 -0.41000 0.49580
H44 H 0.47280 -0.46970 0.40220
H45 H 0.45270 -0.54340 0.50670
O9 O 0.2876(5) -0.4523(4) 0.4745(4)
H46 H 0.23680 -0.39780 0.50450
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Ni1 N1 2.086 1_555 1_555
N1 C1 1.342 1_555 1_555
N2 Ni1 2.087 1_555 1_555
N3 H1 0.880 1_555 1_555
H2 N3 0.880 1_555 1_555
N4 H3 0.880 1_555 1_555
H4 N4 0.881 1_555 1_555
O1 Ni1 2.080 1_555 1_555
H5 O1 0.798 1_555 1_555
O2 Ni1 2.024 1_555 1_555
O3 C11 1.244 1_555 1_555
O4 Ni1 2.101 1_555 1_555
H6 O4 0.790 1_555 1_555
O5 Ni1 2.014 1_555 1_555
O6 C25 1.241 1_555 1_555
C1 H7 0.950 1_555 1_555
C2 C1 1.361 1_555 1_555
H8 C2 0.950 1_555 1_555
C3 C2 1.389 1_555 1_555
H9 C3 0.951 1_555 1_555
C4 C3 1.355 1_555 1_555
H10 C4 0.950 1_555 1_555
C5 N1 1.345 1_555 1_555
C6 N2 1.359 1_555 1_555
H11 C6 0.950 1_555 1_555
C7 C6 1.355 1_555 1_555
H12 C7 0.950 1_555 1_555
C8 C7 1.393 1_555 1_555
H13 C8 0.950 1_555 1_555
C9 C8 1.364 1_555 1_555
H14 C9 0.949 1_555 1_555
C10 N2 1.349 1_555 1_555
C11 O2 1.258 1_555 1_555
C12 O1 1.431 1_555 1_555
C13 C12 1.532 1_555 1_555
C14 C13 1.381 1_555 1_555
H15 C14 0.951 1_555 1_555
C15 C14 1.391 1_555 1_555
H16 C15 0.951 1_555 1_555
C16 C15 1.365 1_555 1_555
H17 C16 0.950 1_555 1_555
C17 C16 1.374 1_555 1_555
H18 C17 0.950 1_555 1_555
C18 C13 1.385 1_555 1_555
H19 C18 0.950 1_555 1_555
C19 C12 1.527 1_555 1_555
C20 C19 1.387 1_555 1_555
H20 C20 0.950 1_555 1_555
C21 C20 1.385 1_555 1_555
H21 C21 0.950 1_555 1_555
C22 C21 1.375 1_555 1_555
H22 C22 0.950 1_555 1_555
C23 C22 1.374 1_555 1_555
H23 C23 0.950 1_555 1_555
C24 C19 1.388 1_555 1_555
H24 C24 0.950 1_555 1_555
C25 O5 1.264 1_555 1_555
C26 O4 1.433 1_555 1_555
C27 C26 1.529 1_555 1_555
C28 C27 1.383 1_555 1_555
H25 C28 0.950 1_555 1_555
C29 C28 1.391 1_555 1_555
H26 C29 0.950 1_555 1_555
C30 C29 1.355 1_555 1_555
H27 C30 0.950 1_555 1_555
C31 C30 1.356 1_555 1_555
H28 C31 0.950 1_555 1_555
C32 C27 1.382 1_555 1_555
H29 C32 0.950 1_555 1_555
C33 C26 1.529 1_555 1_555
C34 C33 1.383 1_555 1_555
H30 C34 0.950 1_555 1_555
C35 C34 1.381 1_555 1_555
H31 C35 0.950 1_555 1_555
C36 C35 1.373 1_555 1_555
H32 C36 0.950 1_555 1_555
C37 C36 1.367 1_555 1_555
H33 C37 0.950 1_555 1_555
C38 C33 1.378 1_555 1_555
H34 C38 0.950 1_555 1_555
C39 H35 0.981 1_555 1_555
H36 C39 0.980 1_555 1_555
H37 C39 0.980 1_555 1_555
O7 C39 1.412 1_555 1_555
H38 O7 0.840 1_555 1_555
C40 H39 0.980 1_555 1_555
H40 C40 0.981 1_555 1_555
H41 C40 0.981 1_555 1_555
O8 C40 1.392 1_555 1_555
H42 O8 0.841 1_555 1_555
C41 H43 0.979 1_555 1_555
H44 C41 0.980 1_555 1_555
H45 C41 0.980 1_555 1_555
O9 C41 1.423 1_555 1_555
H46 O9 0.840 1_555 1_555
N3 C5 1.340 1_555 1_555
N4 C10 1.343 1_555 1_555
C4 C5 1.407 1_555 1_555
C9 C10 1.409 1_555 1_555
C11 C12 1.548 1_555 1_555
C17 C18 1.381 1_555 1_555
C23 C24 1.381 1_555 1_555
C25 C26 1.545 1_555 1_555
C31 C32 1.382 1_555 1_555
C37 C38 1.392 1_555 1_555
#END

data_CSD_CIF_OJARIB
_audit_creation_date 2010-07-26
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD OJARIB
_database_code_depnum_ccdc_archive 'CCDC 731816'
_chemical_formula_sum 'C21 H38 K1 N3 Ru1 Zn1'
_chemical_formula_moiety
;
C21 H38 K1 N3 Ru1 Zn1
;
_journal_coden_Cambridge 222
_journal_volume 39
_journal_year 2010
_journal_page_first 62
_journal_name_full 'Dalton Trans. '
loop_
_publ_author_name
"W.Clegg"
"B.Conway"
"P.Garcia-Alvarez"
"A.R.Kennedy"
"J.Klett"
"R.E.Mulvey"
"L.Russo"
_chemical_name_systematic
;
bis(μ₂-Methyl)-(N,N,N',N'',N''-pentamethyldiethylenetriamine-N,N',N'')-ruth
enocenyl-potassium-zinc
;
_cell_volume   1196.607
_exptl_crystal_colour 'red'
_exptl_crystal_density_diffrn 1.493
_diffrn_ambient_temperature 123
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.0213
_refine_ls_wR_factor_gt 0.0213
_symmetry_cell_setting triclinic
_symmetry_space_group_name_H-M 'P -1'
_symmetry_Int_Tables_number 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,-z
_cell_length_a 8.8165(3)
_cell_length_b 11.9380(4)
_cell_length_c 12.9284(5)
_cell_angle_alpha 114.673(4)
_cell_angle_beta 95.400(3)
_cell_angle_gamma 99.969(3)
_cell_formula_units_Z 2
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
K 2.19
N 0.68
Ru 1.46
Zn 1.22
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
K1 K 1.02823(3) 0.71798(3) 0.13700(3)
Ru1 Ru 1.278091(12) 0.520738(10) -0.348877(10)
Zn1 Zn 1.086532(19) 0.556942(16) -0.143984(14)
N1 N 1.29409(13) 0.78938(12) 0.31277(11)
N2 N 1.24100(14) 0.96571(12) 0.20846(11)
C1 C 1.41910(16) 0.87725(15) 0.29874(14)
H1 H 1.45230 0.83180 0.22420
H2 H 1.51040 0.90380 0.36150
N3 N 0.89060(15) 0.92764(12) 0.18835(12)
C2 C 1.08819(15) 0.41644(13) -0.30017(12)
C3 C 1.12308(16) 0.35617(14) -0.49328(13)
H3 H 1.10930 0.34460 -0.57110
C4 C 1.24691(19) 0.84756(17) 0.42486(14)
H4 H 1.20320 0.91940 0.42990
H5 H 1.33840 0.87750 0.48690
H6 H 1.16750 0.78480 0.43300
C5 C 1.21394(16) 0.35173(13) -0.32328(13)
H7 H 1.27410 0.33550 -0.26830
C6 C 1.2373(2) 0.55650(18) -0.01490(15)
C7 C 1.03437(15) 0.41769(14) -0.40837(13)
H8 H 0.95150 0.45430 -0.42140
C8 C 1.37317(17) 0.99478(15) 0.30085(14)
H9 H 1.34490 1.04270 0.37680
H10 H 1.46470 1.04980 0.29290
C9 C 1.34903(18) 0.67686(16) 0.30327(15)
H11 H 1.38090 0.63690 0.22820
H12 H 1.26420 0.61650 0.30970
H13 H 1.43870 0.70200 0.36560
C10 C 0.93864(19) 0.67181(16) -0.13002(15)
C11 C 0.99250(19) 1.02763(16) 0.17283(15)
H14 H 0.94580 1.10230 0.19710
H15 H 0.99590 0.99740 0.08940
C12 C 1.23567(16) 0.31543(13) -0.43984(13)
H16 H 1.31140 0.27210 -0.47520
C13 C 1.15818(19) 1.06884(15) 0.23951(16)
H17 H 1.21770 1.13760 0.22520
H18 H 1.15560 1.10380 0.32340
C14 C 1.2972(2) 0.94271(18) 0.10003(15)
C15 C 1.3511(2) 0.71908(15) -0.22218(15)
H19 H 1.30070 0.75610 -0.15860
C16 C 1.4782(2) 0.66151(17) -0.22241(17)
H20 H 1.52800 0.65250 -0.15880
C17 C 0.8642(2) 0.97020(18) 0.30697(16)
H21 H 0.96450 0.99470 0.35960
H22 H 0.79370 0.90130 0.31340
H23 H 0.81680 1.04330 0.32780
C18 C 0.7395(2) 0.88705(19) 0.10980(18)
H24 H 0.67410 0.81440 0.11410
H25 H 0.75700 0.86250 0.03030
H26 H 0.68640 0.95710 0.13260
C19 C 1.51826(19) 0.62007(17) -0.33232(19)
H27 H 1.60020 0.57840 -0.35620
C20 C 1.3125(2) 0.71165(16) -0.33362(17)
H28 H 1.23090 0.74230 -0.35860
C21 C 1.4163(2) 0.65080(17) -0.40119(16)
H29 H 1.41730 0.63350 -0.47980
H30 H 0.905(2) 0.6703(19) -0.2017(19)
H31 H 0.841(2) 0.6421(19) -0.1103(18)
H32 H 0.982(2) 0.7623(18) -0.0736(17)
H33 H 1.302(2) 0.509(2) -0.0420(19)
H34 H 1.198(2) 0.5254(18) 0.0349(18)
H35 H 1.308(2) 0.6414(19) 0.0342(17)
H36 H 1.347(2) 0.8736(17) 0.0756(16)
H37 H 1.375(2) 1.0181(17) 0.1062(15)
H38 H 1.211(2) 0.9205(16) 0.0395(15)
K1A K 0.97177(3) 0.28202(3) -0.13700(3)
Ru1A Ru 0.721909(12) 0.479262(10) 0.348877(10)
Zn1A Zn 0.913468(19) 0.443058(16) 0.143984(14)
N1A N 0.70591(13) 0.21062(12) -0.31277(11)
N2A N 0.75900(14) 0.03429(12) -0.20846(11)
C1A C 0.58090(16) 0.12275(15) -0.29874(14)
H1A H 0.54770 0.16820 -0.22420
H2A H 0.48960 0.09620 -0.36150
N3A N 1.10940(15) 0.07236(12) -0.18835(12)
C2A C 0.91181(15) 0.58356(13) 0.30017(12)
C3A C 0.87692(16) 0.64383(14) 0.49328(13)
H3A H 0.89070 0.65540 0.57110
C4A C 0.75309(19) 0.15244(17) -0.42486(14)
H4A H 0.79680 0.08060 -0.42990
H5A H 0.66160 0.12250 -0.48690
H6A H 0.83250 0.21520 -0.43300
C5A C 0.78606(16) 0.64827(13) 0.32328(13)
H7A H 0.72590 0.66450 0.26830
C6A C 0.7627(2) 0.44350(18) 0.01490(15)
C7A C 0.96563(15) 0.58231(14) 0.40837(13)
H8A H 1.04850 0.54570 0.42140
C8A C 0.62683(17) 0.00522(15) -0.30085(14)
H9A H 0.65510 -0.04270 -0.37680
H10A H 0.53530 -0.04980 -0.29290
C9A C 0.65097(18) 0.32314(16) -0.30327(15)
H11A H 0.61910 0.36310 -0.22820
H12A H 0.73580 0.38350 -0.30970
H13A H 0.56130 0.29800 -0.36560
C10A C 1.06136(19) 0.32819(16) 0.13002(15)
C11A C 1.00750(19) -0.02763(16) -0.17283(15)
H14A H 1.05420 -0.10230 -0.19710
H15A H 1.00410 0.00260 -0.08940
C12A C 0.76433(16) 0.68457(13) 0.43984(13)
H16A H 0.68860 0.72790 0.47520
C13A C 0.84182(19) -0.06884(15) -0.23951(16)
H17A H 0.78230 -0.13760 -0.22520
H18A H 0.84440 -0.10380 -0.32340
C14A C 0.7028(2) 0.05729(18) -0.10003(15)
C15A C 0.6489(2) 0.28092(15) 0.22218(15)
H19A H 0.69930 0.24390 0.15860
C16A C 0.5218(2) 0.33849(17) 0.22241(17)
H20A H 0.47200 0.34750 0.15880
C17A C 1.1358(2) 0.02980(18) -0.30697(16)
H21A H 1.03550 0.00530 -0.35960
H22A H 1.20630 0.09870 -0.31340
H23A H 1.18320 -0.04330 -0.32780
C18A C 1.2605(2) 0.11295(19) -0.10980(18)
H24A H 1.32590 0.18560 -0.11410
H25A H 1.24300 0.13750 -0.03030
H26A H 1.31360 0.04290 -0.13260
C19A C 0.48174(19) 0.37993(17) 0.33232(19)
H27A H 0.39980 0.42160 0.35620
C20A C 0.6875(2) 0.28835(16) 0.33362(17)
H28A H 0.76910 0.25770 0.35860
C21A C 0.5837(2) 0.34920(17) 0.40119(16)
H29A H 0.58270 0.36650 0.47980
H30A H 1.095(2) 0.3297(19) 0.2017(19)
H31A H 1.159(2) 0.3579(19) 0.1103(18)
H32A H 1.018(2) 0.2377(18) 0.0736(17)
H33A H 0.698(2) 0.491(2) 0.0420(19)
H34A H 0.802(2) 0.4746(18) -0.0349(18)
H35A H 0.692(2) 0.3586(19) -0.0342(17)
H36A H 0.653(2) 0.1264(17) -0.0756(16)
H37A H 0.625(2) -0.0181(17) -0.1062(15)
H38A H 0.789(2) 0.0795(16) -0.0395(15)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
K1 N1 2.841 1_555 1_555
Ru1 C2 2.209 1_555 1_555
Zn1 C2 2.019 1_555 1_555
N1 C1 1.464 1_555 1_555
N2 K1 2.931 1_555 1_555
C1 H1 0.990 1_555 1_555
H2 C1 0.990 1_555 1_555
N3 K1 2.827 1_555 1_555
C2 C5 1.443 1_555 1_555
C3 Ru1 2.177 1_555 1_555
H3 C3 0.949 1_555 1_555
C4 N1 1.459 1_555 1_555
H4 C4 0.980 1_555 1_555
H5 C4 0.980 1_555 1_555
H6 C4 0.980 1_555 1_555
C5 Ru1 2.167 1_555 1_555
H7 C5 0.951 1_555 1_555
C6 K1 3.118 1_555 1_555
C7 Ru1 2.169 1_555 1_555
H8 C7 0.950 1_555 1_555
C8 N2 1.469 1_555 1_555
H9 C8 0.990 1_555 1_555
H10 C8 0.991 1_555 1_555
C9 N1 1.467 1_555 1_555
H11 C9 0.980 1_555 1_555
H12 C9 0.980 1_555 1_555
H13 C9 0.980 1_555 1_555
C10 K1 3.255 1_555 1_555
C11 N3 1.461 1_555 1_555
H14 C11 0.990 1_555 1_555
H15 C11 0.990 1_555 1_555
C12 Ru1 2.173 1_555 1_555
H16 C12 0.950 1_555 1_555
C13 N2 1.471 1_555 1_555
H17 C13 0.990 1_555 1_555
H18 C13 0.990 1_555 1_555
C14 N2 1.464 1_555 1_555
C15 Ru1 2.177 1_555 1_555
H19 C15 0.950 1_555 1_555
C16 Ru1 2.179 1_555 1_555
H20 C16 0.950 1_555 1_555
C17 N3 1.457 1_555 1_555
H21 C17 0.981 1_555 1_555
H22 C17 0.980 1_555 1_555
H23 C17 0.980 1_555 1_555
C18 N3 1.467 1_555 1_555
H24 C18 0.980 1_555 1_555
H25 C18 0.980 1_555 1_555
H26 C18 0.980 1_555 1_555
C19 Ru1 2.184 1_555 1_555
H27 C19 0.950 1_555 1_555
C20 Ru1 2.168 1_555 1_555
H28 C20 0.950 1_555 1_555
C21 Ru1 2.175 1_555 1_555
H29 C21 0.950 1_555 1_555
H30 C10 0.938 1_555 1_555
H31 C10 0.971 1_555 1_555
H32 C10 0.996 1_555 1_555
H33 C6 0.868 1_555 1_555
H34 C6 0.932 1_555 1_555
H35 C6 0.994 1_555 1_555
H36 C14 0.952 1_555 1_555
H37 C14 1.001 1_555 1_555
H38 C14 0.951 1_555 1_555
K1A N1A 2.841 1_555 1_555
Ru1A C2A 2.209 1_555 1_555
Zn1A C2A 2.019 1_555 1_555
N1A C1A 1.464 1_555 1_555
N2A K1A 2.931 1_555 1_555
C1A H1A 0.990 1_555 1_555
H2A C1A 0.990 1_555 1_555
N3A K1A 2.827 1_555 1_555
C2A C5A 1.443 1_555 1_555
C3A Ru1A 2.177 1_555 1_555
H3A C3A 0.949 1_555 1_555
C4A N1A 1.459 1_555 1_555
H4A C4A 0.980 1_555 1_555
H5A C4A 0.980 1_555 1_555
H6A C4A 0.980 1_555 1_555
C5A Ru1A 2.167 1_555 1_555
H7A C5A 0.951 1_555 1_555
C6A K1A 3.118 1_555 1_555
C7A Ru1A 2.169 1_555 1_555
H8A C7A 0.950 1_555 1_555
C8A N2A 1.469 1_555 1_555
H9A C8A 0.990 1_555 1_555
H10A C8A 0.991 1_555 1_555
C9A N1A 1.467 1_555 1_555
H11A C9A 0.980 1_555 1_555
H12A C9A 0.980 1_555 1_555
H13A C9A 0.980 1_555 1_555
C10A K1A 3.255 1_555 1_555
C11A N3A 1.461 1_555 1_555
H14A C11A 0.990 1_555 1_555
H15A C11A 0.990 1_555 1_555
C12A Ru1A 2.173 1_555 1_555
H16A C12A 0.950 1_555 1_555
C13A N2A 1.471 1_555 1_555
H17A C13A 0.990 1_555 1_555
H18A C13A 0.990 1_555 1_555
C14A N2A 1.464 1_555 1_555
C15A Ru1A 2.177 1_555 1_555
H19A C15A 0.950 1_555 1_555
C16A Ru1A 2.179 1_555 1_555
H20A C16A 0.950 1_555 1_555
C17A N3A 1.457 1_555 1_555
H21A C17A 0.981 1_555 1_555
H22A C17A 0.980 1_555 1_555
H23A C17A 0.980 1_555 1_555
C18A N3A 1.467 1_555 1_555
H24A C18A 0.980 1_555 1_555
H25A C18A 0.980 1_555 1_555
H26A C18A 0.980 1_555 1_555
C19A Ru1A 2.184 1_555 1_555
H27A C19A 0.950 1_555 1_555
C20A Ru1A 2.168 1_555 1_555
H28A C20A 0.950 1_555 1_555
C21A Ru1A 2.175 1_555 1_555
H29A C21A 0.950 1_555 1_555
H30A C10A 0.938 1_555 1_555
H31A C10A 0.971 1_555 1_555
H32A C10A 0.996 1_555 1_555
H33A C6A 0.868 1_555 1_555
H34A C6A 0.932 1_555 1_555
H35A C6A 0.994 1_555 1_555
H36A C14A 0.952 1_555 1_555
H37A C14A 1.001 1_555 1_555
H38A C14A 0.951 1_555 1_555
Zn1 C6 2.036 1_555 1_555
Zn1 C10 2.017 1_555 1_555
C1 C8 1.517 1_555 1_555
C2 C7 1.441 1_555 1_555
C3 C7 1.430 1_555 1_555
C3 C12 1.421 1_555 1_555
C5 C12 1.426 1_555 1_555
C11 C13 1.510 1_555 1_555
C15 C16 1.412 1_555 1_555
C15 C20 1.411 1_555 1_555
C16 C19 1.399 1_555 1_555
C19 C21 1.404 1_555 1_555
C20 C21 1.407 1_555 1_555
Zn1A C6A 2.036 1_555 1_555
Zn1A C10A 2.017 1_555 1_555
C1A C8A 1.517 1_555 1_555
C2A C7A 1.441 1_555 1_555
C3A C7A 1.430 1_555 1_555
C3A C12A 1.421 1_555 1_555
C5A C12A 1.426 1_555 1_555
C11A C13A 1.510 1_555 1_555
C15A C16A 1.412 1_555 1_555
C15A C20A 1.411 1_555 1_555
C16A C19A 1.399 1_555 1_555
C19A C21A 1.404 1_555 1_555
C20A C21A 1.407 1_555 1_555
#END

data_CSD_CIF_OKUKIO
_audit_creation_date 2004-02-04
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD OKUKIO
_database_code_depnum_ccdc_archive 'CCDC 208403'
_chemical_formula_sum 'C40 H60 O6 Ru4 Si4'
_chemical_formula_moiety
;
C32 H40 O4 Ru4 Si4,2(C4 H10 O1)
;
_journal_coden_Cambridge 579
_journal_volume 22
_journal_year 2003
_journal_page_first 3691
_journal_name_full 'Organometallics '
loop_
_publ_author_name
"D.P.Klein"
"M.V.Ovchinnikov"
"A.Ellern"
"R.J.Angelici"
_chemical_name_systematic
;
bis(μ₂-η⁵,η⁵-1,1':2,2'-bis(Dimethylsilanediyl)-bis(cyclopentadienyl))
-tetrakis(μ₂-hydrido)-tetracarbonyl-tetra-ruthenium diethyl ether solvate
;
_cell_volume   3263.287
_exptl_crystal_colour 'black'
_exptl_crystal_density_diffrn 1.761
_exptl_special_details
;
irradiated product
The bridging hydride ligands were not located

;
_exptl_crystal_description 'prism'
_diffrn_ambient_temperature 173
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.0241
_refine_ls_wR_factor_gt 0.0241
_symmetry_cell_setting rhombohedral
_symmetry_space_group_name_H-M 'R -3'
_symmetry_Int_Tables_number 148
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 z,x,y
3 y,z,x
4 -x,-y,-z
5 -z,-x,-y
6 -y,-z,-x
_cell_length_a 17.8969(16)
_cell_length_b 17.8969(16)
_cell_length_c 17.8969(16)
_cell_angle_alpha 114.809(1)
_cell_angle_beta 114.809(1)
_cell_angle_gamma 114.809(1)
_cell_formula_units_Z 3
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
O 0.68
Ru 1.40
Si 1.20
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Ru1 Ru 0.319588(16) 0.845482(16) 0.401176(16)
Ru2 Ru 0.426187(17) 1.021002(17) 0.386314(17)
Si1 Si 0.28410(6) 0.72482(6) 0.15495(6)
Si2 Si 0.11757(6) 0.78077(7) 0.16068(6)
C1 C 0.1819(2) 0.6592(2) 0.3071(2)
H1 H 0.17530 0.63240 0.34510
C2 C 0.2395(2) 0.6613(2) 0.2702(2)
H2 H 0.28390 0.64010 0.28240
C3 C 0.2224(2) 0.6968(2) 0.2125(2)
C4 C 0.1516(2) 0.7180(2) 0.2128(2)
C5 C 0.1268(2) 0.6917(2) 0.2697(2)
H3 H 0.07460 0.69160 0.27740
C6 C 0.4155(3) 0.7514(3) 0.2220(3)
H4 H 0.47650 0.81840 0.30890
H5 H 0.44780 0.77020 0.19270
H6 H 0.39210 0.67980 0.20000
C7 C 0.1667(3) 0.5974(2) -0.0106(2)
H7 H 0.14670 0.52680 -0.03280
H8 H 0.19630 0.61780 -0.04110
H9 H 0.09540 0.58050 -0.04480
C8 C 0.0989(3) 0.8658(3) 0.2401(3)
H10 H 0.17090 0.92900 0.32610
H11 H 0.03020 0.81190 0.22220
H12 H 0.08600 0.90120 0.21390
C9 C -0.0209(2) 0.6604(3) -0.0033(3)
H13 H -0.03660 0.69580 -0.02820
H14 H -0.08830 0.60420 -0.02110
H15 H -0.01010 0.61820 -0.04650
C10 C 0.2516(2) 0.8804(2) 0.1972(2)
C11 C 0.3237(2) 0.8603(2) 0.1996(2)
C12 C 0.4257(2) 0.9624(2) 0.2466(2)
H16 H 0.49030 0.97340 0.25750
C13 C 0.4212(2) 1.0466(2) 0.2742(2)
H17 H 0.47900 1.12400 0.30340
C14 C 0.3138(2) 0.9953(2) 0.2419(2)
H18 H 0.28350 1.03130 0.24490
C15 C 0.4317(4) 1.1211(4) 0.4834(3)
C16 C 0.3230(2) 0.9348(2) 0.5055(2)
O1 O 0.3133(2) 0.9800(2) 0.5636(2)
O2 O 0.4288(4) 1.1829(4) 0.5359(3)
C17 C 0.161(2) 0.091(3) 0.081(5)
H19 H 0.14670 0.02550 0.06670
H20 H 0.11230 0.06480 0.00440
H21? H 0.13980 0.11670 0.12050
C18 C 0.2924(10) 0.1955(11) 0.1595(12)
H22 H 0.28680 0.16510 0.09460
H23 H 0.28910 0.25260 0.17050
C19 C 0.5218(8) 0.3288(9) 0.3587(8)
H24 H 0.59380 0.39800 0.39000
H25 H 0.52080 0.26710 0.33290
C20 C 0.535(3) 0.368(2) 0.4607(18)
H26 H 0.46980 0.29850 0.43460
H27 H 0.53190 0.42600 0.48500
H28 H 0.61130 0.40440 0.52830
O3 O 0.4196(12) 0.282(2) 0.2555(17)
Ru1C Ru 0.680412(16) 1.154518(16) 0.598824(16)
Ru2C Ru 0.573813(17) 0.978998(17) 0.613686(17)
C10C C 0.7484(2) 1.1196(2) 0.8028(2)
Si2C Si 0.88243(6) 1.21923(7) 0.83932(6)
C4C C 0.8484(2) 1.2820(2) 0.7872(2)
C1C C 0.8181(2) 1.3408(2) 0.6929(2)
H1C H 0.82470 1.36760 0.65490
C2C C 0.7605(2) 1.3387(2) 0.7298(2)
C3C C 0.7776(2) 1.3032(2) 0.7875(2)
Si1C Si 0.71590(6) 1.27518(6) 0.84505(6)
C6C C 0.5845(3) 1.2486(3) 0.7780(3)
H4C H 0.52350 1.18160 0.69110
H5C H 0.55220 1.22980 0.80730
H6C H 0.60790 1.32020 0.80000
C7C C 0.8333(3) 1.4026(2) 1.0106(2)
H7C H 0.85330 1.47320 1.03280
H8C H 0.80370 1.38220 1.04110
H9C H 0.90460 1.41950 1.04480
C11C C 0.6763(2) 1.1397(2) 0.8004(2)
C12C C 0.5743(2) 1.0376(2) 0.7534(2)
C14C C 0.6862(2) 1.0047(2) 0.7581(2)
C13C C 0.5788(2) 0.9534(2) 0.7258(2)
H16C H 0.50970 1.02660 0.74250
H17C H 0.52100 0.87600 0.69660
H18C H 0.71650 0.96870 0.75510
C15C C 0.5683(4) 0.8789(4) 0.5166(3)
O2C O 0.5712(4) 0.8171(4) 0.4641(3)
H2C H 0.71610 1.35990 0.71760
C5C C 0.8732(2) 1.3083(2) 0.7303(2)
C16C C 0.6770(2) 1.0652(2) 0.4945(2)
O1C O 0.6867(2) 1.0200(2) 0.4364(2)
H3C H 0.92540 1.30840 0.72260
C8C C 0.9011(3) 1.1342(3) 0.7599(3)
H10C H 0.82910 1.07100 0.67390
H11C H 0.96980 1.18810 0.77780
H12C H 0.91400 1.09880 0.78610
C9C C 1.0209(2) 1.3396(3) 1.0033(3)
H13C H 1.03660 1.30420 1.02820
H14C H 1.08830 1.39580 1.02110
H15C H 1.01010 1.38180 1.04650
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Ru1 Ru2 3.111 1_555 1_555
Ru2 C10 2.220 1_555 1_555
Si1 C3 1.859 1_555 1_555
Si2 C4 1.865 1_555 1_555
C1 Ru1 2.222 1_555 1_555
H1 C1 1.000 1_555 1_555
C2 Ru1 2.268 1_555 1_555
H2 C2 1.000 1_555 1_555
C3 Ru1 2.270 1_555 1_555
C4 Ru1 2.212 1_555 1_555
C5 Ru1 2.191 1_555 1_555
H3 C5 0.999 1_555 1_555
C6 Si1 1.847 1_555 1_555
H4 C6 0.980 1_555 1_555
H5 C6 0.981 1_555 1_555
H6 C6 0.980 1_555 1_555
C7 Si1 1.865 1_555 1_555
H7 C7 0.981 1_555 1_555
H8 C7 0.980 1_555 1_555
H9 C7 0.980 1_555 1_555
C8 Si2 1.860 1_555 1_555
H10 C8 0.980 1_555 1_555
H11 C8 0.980 1_555 1_555
H12 C8 0.978 1_555 1_555
C9 Si2 1.872 1_555 1_555
H13 C9 0.980 1_555 1_555
H14 C9 0.979 1_555 1_555
H15 C9 0.982 1_555 1_555
C10 Si2 1.865 1_555 1_555
C11 Ru2 2.273 1_555 1_555
C12 Ru2 2.264 1_555 1_555
H16 C12 1.000 1_555 1_555
C13 Ru2 2.213 1_555 1_555
H17 C13 0.999 1_555 1_555
C14 Ru2 2.191 1_555 1_555
H18 C14 1.000 1_555 1_555
C15 Ru2 1.826 1_555 1_555
C16 Ru1 1.834 1_555 1_555
O1 C16 1.153 1_555 1_555
O2 C15 1.151 1_555 1_555
C17 H19 0.973 1_555 1_555
H20 C17 0.987 1_555 1_555
C18 C17 1.528 1_555 1_555
H22 C18 0.991 1_555 1_555
H23 C18 0.989 1_555 1_555
C19 H24 0.990 1_555 1_555
H25 C19 0.991 1_555 1_555
C20 C19 1.518 1_555 1_555
H26 C20 0.982 1_555 1_555
H27 C20 0.980 1_555 1_555
H28 C20 0.979 1_555 1_555
O3 C18 1.435 1_555 1_555
Ru1C Ru2 3.099 1_555 1_555
Ru2C Ru1 3.099 1_555 1_555
C10C Ru2C 2.220 1_555 1_555
Si2C C10C 1.865 1_555 1_555
C4C Ru1C 2.212 1_555 1_555
C1C Ru1C 2.222 1_555 1_555
H1C C1C 1.000 1_555 1_555
C2C Ru1C 2.268 1_555 1_555
C3C Ru1C 2.270 1_555 1_555
Si1C C3C 1.859 1_555 1_555
C6C Si1C 1.847 1_555 1_555
H4C C6C 0.980 1_555 1_555
H5C C6C 0.981 1_555 1_555
H6C C6C 0.980 1_555 1_555
C7C Si1C 1.865 1_555 1_555
H7C C7C 0.981 1_555 1_555
H8C C7C 0.980 1_555 1_555
H9C C7C 0.980 1_555 1_555
C11C Ru2C 2.273 1_555 1_555
C12C Ru2C 2.264 1_555 1_555
C14C Ru2C 2.191 1_555 1_555
C13C Ru2C 2.213 1_555 1_555
H16C C12C 1.000 1_555 1_555
H17C C13C 0.999 1_555 1_555
H18C C14C 1.000 1_555 1_555
C15C Ru2C 1.826 1_555 1_555
O2C C15C 1.151 1_555 1_555
H2C C2C 1.000 1_555 1_555
C5C Ru1C 2.191 1_555 1_555
C16C Ru1C 1.834 1_555 1_555
O1C C16C 1.153 1_555 1_555
H3C C5C 0.999 1_555 1_555
C8C Si2C 1.860 1_555 1_555
H10C C8C 0.980 1_555 1_555
H11C C8C 0.980 1_555 1_555
H12C C8C 0.978 1_555 1_555
C9C Si2C 1.872 1_555 1_555
H13C C9C 0.980 1_555 1_555
H14C C9C 0.979 1_555 1_555
H15C C9C 0.982 1_555 1_555
Si1 C11 1.865 1_555 1_555
C1 C2 1.435 1_555 1_555
C1 C5 1.419 1_555 1_555
C2 C3 1.419 1_555 1_555
C3 C4 1.469 1_555 1_555
C4 C5 1.436 1_555 1_555
C10 C11 1.467 1_555 1_555
C10 C14 1.435 1_555 1_555
C11 C12 1.415 1_555 1_555
C12 C13 1.425 1_555 1_555
C13 C14 1.419 1_555 1_555
C19 O3 1.428 1_555 1_555
Ru1C Ru2C 3.111 1_555 1_555
C10C C14C 1.435 1_555 1_555
C10C C11C 1.467 1_555 1_555
Si2C C4C 1.865 1_555 1_555
C4C C5C 1.436 1_555 1_555
C4C C3C 1.469 1_555 1_555
C1C C2C 1.435 1_555 1_555
C1C C5C 1.419 1_555 1_555
C2C C3C 1.419 1_555 1_555
Si1C C11C 1.865 1_555 1_555
C11C C12C 1.415 1_555 1_555
C12C C13C 1.425 1_555 1_555
C14C C13C 1.419 1_555 1_555
#END

data_CSD_CIF_OLUKUD
_audit_creation_date 2016-05-13
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD OLUKUD
_database_code_depnum_ccdc_archive 'CCDC 1440242'
_chemical_formula_sum 'C17.75 H8 N1 O10 P1 W2'
_chemical_formula_moiety
;
C16 H6 N1 O10 P1 W2,0.25(C7 H8)
;
_journal_coden_Cambridge 1220
_journal_volume 22
_journal_year 2016
_journal_page_first 5484
_journal_name_full 'Chem.-Eur.J. '
loop_
_publ_author_name
"M.Seidl"
"R.Weinzierl"
"Alexey Y.Timoshkin"
"M.Scheer"
_chemical_name_systematic
;
(μ-anilinophosphanylidene)-decacarbonyl-di-tungsten toluene solvate
;
_cell_volume   2161.961
_exptl_crystal_colour 'dark red'
_exptl_crystal_density_diffrn 2.439
_exptl_crystal_description 'needle'
_diffrn_ambient_temperature 123
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.0265
_refine_ls_wR_factor_gt 0.0265
_symmetry_cell_setting triclinic
_symmetry_space_group_name_H-M 'P -1'
_symmetry_Int_Tables_number 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,-z
_cell_length_a 6.58096(15)
_cell_length_b 18.0416(4)
_cell_length_c 18.7469(4)
_cell_angle_alpha 101.1286(17)
_cell_angle_beta 95.4512(18)
_cell_angle_gamma 94.8629(18)
_cell_formula_units_Z 4
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
N 0.68
O 0.68
P 1.05
W 1.62
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
W1 W 1.13090(3) 0.34199(2) 0.25311(2)
W2 W 0.81879(3) 0.34651(2) 0.03473(2)
P1 P 0.95547(17) 0.28725(6) 0.13255(5)
O1 O 0.7333(5) 0.42779(19) 0.28299(19)
O2 O 1.3548(6) 0.4400(2) 0.40333(18)
O3 O 1.2546(6) 0.4197(2) 0.0057(2)
O4 O 0.9467(6) 0.2175(2) 0.33579(19)
O5 O 1.3235(6) 0.4725(2) 0.1801(2)
O6 O 0.3878(6) 0.2686(2) 0.06121(19)
O7 O 0.8758(7) 0.2018(2) -0.0848(2)
O8 O 0.8019(7) 0.5039(2) 0.14547(18)
O9 O 1.5316(5) 0.2552(2) 0.2336(2)
O10 O 0.6069(6) 0.41867(19) -0.09120(18)
N1 N 0.8861(6) 0.1947(2) 0.11065(19)
H1 H 0.81130 0.17850 0.06810
C1 C 0.8744(7) 0.3980(2) 0.2722(2)
C2 C 0.5386(8) 0.2979(3) 0.0515(2)
C3 C 1.2733(8) 0.4045(3) 0.3506(2)
C4 C 0.6840(8) 0.3943(3) -0.0458(2)
C5 C 1.0096(7) 0.2602(3) 0.3047(2)
C6 C 1.3875(7) 0.2860(3) 0.2398(2)
C7 C 0.8009(8) 0.4467(3) 0.1080(2)
C8 C 0.9307(7) 0.1368(2) 0.1511(2)
C9 C 1.1292(8) 0.1230(2) 0.1687(2)
H2 H 1.23960 0.15230 0.15470
C10 C 0.8071(9) 0.0360(3) 0.2081(3)
H3 H 0.69690 0.00580 0.22130
C11 C 0.7658(8) 0.0933(3) 0.1702(3)
H4 H 0.62840 0.10270 0.15760
C12 C 1.1024(8) 0.3932(3) 0.0169(2)
C13 C 1.2541(8) 0.4261(3) 0.2053(2)
C14 C 0.8557(8) 0.2530(3) -0.0416(2)
C15 C 1.1686(8) 0.0658(3) 0.2071(3)
H5 H 1.30590 0.05650 0.21990
C16 C 1.0055(9) 0.0227(3) 0.2264(3)
H6 H 1.03170 -0.01630 0.25250
W3 W 0.45460(3) 0.24402(2) 0.73342(2)
W4 W 0.67464(3) 0.31964(2) 0.53927(2)
P2 P 0.54676(17) 0.23008(6) 0.60962(5)
O11 O 0.3404(6) 0.40922(19) 0.7198(2)
O12 O 0.8901(6) 0.4301(2) 0.68551(19)
O13 O 0.8722(6) 0.4327(2) 0.4474(2)
O14 O 0.9078(5) 0.3206(2) 0.79759(19)
O15 O 1.0525(6) 0.2213(2) 0.5164(2)
O16 O 0.6067(6) 0.09121(18) 0.76935(18)
O17 O 0.2765(6) 0.4089(2) 0.5573(2)
O18 O 0.0005(6) 0.1662(2) 0.6784(2)
O19 O 0.4262(6) 0.22511(19) 0.39188(18)
O20 O 0.3063(6) 0.2690(2) 0.89164(18)
C17 C 0.9197(8) 0.2576(3) 0.5249(3)
C18 C 0.4189(8) 0.3784(3) 0.5515(2)
N2 N 0.5215(6) 0.14293(19) 0.55991(19)
H7 H 0.55160 0.13940 0.51470
C19 C 0.3623(7) 0.2623(3) 0.8358(2)
C20 C 0.7485(7) 0.2940(2) 0.7745(2)
C21 C 0.3785(8) 0.3501(3) 0.7235(2)
C22 C 0.1621(8) 0.1935(3) 0.6965(2)
C23 C 0.4573(8) 0.0716(2) 0.5796(2)
C24 C 0.3395(9) -0.0672(3) 0.6128(3)
H8 H 0.29850 -0.11470 0.62480
C25 C 0.8008(7) 0.3940(3) 0.4801(2)
C26 C 0.5451(9) -0.0425(3) 0.6172(3)
H9 H 0.64540 -0.07340 0.63150
C27 C 0.6067(8) 0.0277(2) 0.6006(2)
H10 H 0.74830 0.04500 0.60380
C28 C 0.8172(7) 0.3900(2) 0.6341(2)
C29 C 0.5491(8) 0.1440(3) 0.7525(2)
C30 C 0.5168(8) 0.2576(2) 0.4444(2)
C31 C 0.2508(9) 0.0469(3) 0.5738(3)
H11 H 0.15020 0.07700 0.55830
C32 C 0.1925(9) -0.0231(3) 0.5910(3)
H12 H 0.05110 -0.04060 0.58780
C33 C 0.440(6) 0.8937(15) 1.0305(13)
H13 H 0.33520 0.89150 1.06420
H14 H 0.57230 0.88510 1.05420
H15 H 0.40030 0.85440 0.98620
C34 C 0.456(4) 0.9676(12) 1.0111(13)
C35 C 0.291(5) 1.0124(15) 1.0156(18)
H16 H 0.17180 0.99940 1.03730
C36 C 0.315(5) 1.0778(13) 0.9855(15)
H17 H 0.20630 1.10930 0.98650
C37 C 0.488(4) 1.0989(17) 0.9545(18)
H18 H 0.50240 1.14470 0.93670
C38 C 0.641(4) 1.0498(12) 0.9509(13)
H19 H 0.75880 1.06260 0.92830
C39 C 0.634(4) 0.9831(15) 0.9780(16)
H20 H 0.74010 0.95060 0.97450
C40? C 0.207(6) 0.075(2) -0.025(2)
H21? H 0.09400 0.04130 -0.05630
H22? H 0.25120 0.11560 -0.04990
H23? H 0.15960 0.09690 0.02140
C41? C 0.377(4) 0.0316(16) -0.0121(16)
C42? C 0.370(5) -0.0257(18) 0.0277(16)
H24? H 0.25040 -0.03330 0.05130
C43? C 0.522(4) -0.0726(18) 0.0359(17)
H25? H 0.50620 -0.11410 0.06010
C44? C 0.699(5) -0.0545(19) 0.0063(17)
H26? H 0.81230 -0.08360 0.00930
C45? C 0.708(6) 0.0060(19) -0.0274(18)
H27? H 0.83320 0.01710 -0.04670
C46? C 0.560(4) 0.053(2) -0.0368(18)
H28? H 0.58080 0.09560 -0.05840
C33A C 0.560(6) 1.1063(15) 0.9695(13)
H13A H 0.66480 1.10850 0.93580
H14A H 0.42770 1.11490 0.94580
H15A H 0.59970 1.14560 1.01380
C34A C 0.544(4) 1.0324(12) 0.9889(13)
C35A C 0.709(5) 0.9876(15) 0.9844(18)
H16A H 0.82820 1.00060 0.96270
C36A C 0.685(5) 0.9222(13) 1.0145(15)
H17A H 0.79370 0.89070 1.01350
C37A C 0.512(4) 0.9011(17) 1.0455(18)
H18A H 0.49760 0.85530 1.06330
C38A C 0.359(4) 0.9502(12) 1.0491(13)
H19A H 0.24120 0.93740 1.07170
C39A C 0.366(4) 1.0169(15) 1.0220(16)
H20A H 0.25990 1.04940 1.02550
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
W1 P1 2.422 1_555 1_555
W2 P1 2.433 1_555 1_555
P1 N1 1.654 1_555 1_555
O1 C1 1.127 1_555 1_555
O2 C3 1.128 1_555 1_555
O3 C12 1.128 1_555 1_555
O4 C5 1.127 1_555 1_555
O5 C13 1.123 1_555 1_555
O6 C2 1.131 1_555 1_555
O7 C14 1.131 1_555 1_555
O8 C7 1.130 1_555 1_555
O9 C6 1.143 1_555 1_555
O10 C4 1.129 1_555 1_555
N1 H1 0.880 1_555 1_555
C1 W1 2.065 1_555 1_555
C2 W2 2.052 1_555 1_555
C3 W1 2.047 1_555 1_555
C4 W2 2.046 1_555 1_555
C5 W1 2.061 1_555 1_555
C6 W1 2.051 1_555 1_555
C7 W2 2.068 1_555 1_555
C8 N1 1.438 1_555 1_555
C9 C8 1.372 1_555 1_555
H2 C9 0.949 1_555 1_555
C10 H3 0.950 1_555 1_555
C11 C8 1.400 1_555 1_555
H4 C11 0.950 1_555 1_555
C12 W2 2.065 1_555 1_555
C13 W1 2.054 1_555 1_555
C14 W2 2.039 1_555 1_555
C15 C9 1.395 1_555 1_555
H5 C15 0.950 1_555 1_555
C16 C10 1.371 1_555 1_555
H6 C16 0.950 1_555 1_555
W3 P2 2.426 1_555 1_555
W4 P2 2.421 1_555 1_555
P2 N2 1.652 1_555 1_555
O11 C21 1.130 1_555 1_555
O12 C28 1.125 1_555 1_555
O13 C25 1.117 1_555 1_555
O14 C20 1.125 1_555 1_555
O15 C17 1.141 1_555 1_555
O16 C29 1.142 1_555 1_555
O17 C18 1.130 1_555 1_555
O18 C22 1.126 1_555 1_555
O19 C30 1.129 1_555 1_555
O20 C19 1.131 1_555 1_555
C17 W4 2.049 1_555 1_555
C18 W4 2.071 1_555 1_555
N2 H7 0.880 1_555 1_555
C19 W3 2.043 1_555 1_555
C20 W3 2.074 1_555 1_555
C21 W3 2.057 1_555 1_555
C22 W3 2.055 1_555 1_555
C23 N2 1.446 1_555 1_555
C24 H8 0.951 1_555 1_555
C25 W4 2.069 1_555 1_555
C26 C24 1.378 1_555 1_555
H9 C26 0.951 1_555 1_555
C27 C23 1.388 1_555 1_555
H10 C27 0.950 1_555 1_555
C28 W4 2.064 1_555 1_555
C29 W3 2.042 1_555 1_555
C30 W4 2.044 1_555 1_555
C31 C23 1.381 1_555 1_555
H11 C31 0.950 1_555 1_555
C32 C24 1.384 1_555 1_555
H12 C32 0.949 1_555 1_555
C33 H13 0.982 1_555 1_555
H14 C33 0.978 1_555 1_555
H15 C33 0.980 1_555 1_555
C34 C33 1.446 1_555 1_555
C35 C34 1.407 1_555 1_555
H16 C35 0.950 1_555 1_555
C36 C35 1.406 1_555 1_555
H17 C36 0.950 1_555 1_555
C37 C36 1.384 1_555 1_555
H18 C37 0.950 1_555 1_555
C38 C37 1.394 1_555 1_555
H19 C38 0.951 1_555 1_555
C39 C34 1.409 1_555 1_555
H20 C39 0.948 1_555 1_555
C33A H13A 0.982 1_555 1_555
H14A C33A 0.978 1_555 1_555
H15A C33A 0.980 1_555 1_555
C34A C33A 1.446 1_555 1_555
C35A C34A 1.407 1_555 1_555
H16A C35A 0.950 1_555 1_555
C36A C35A 1.406 1_555 1_555
H17A C36A 0.950 1_555 1_555
C37A C36A 1.384 1_555 1_555
H18A C37A 0.950 1_555 1_555
C38A C37A 1.394 1_555 1_555
H19A C38A 0.951 1_555 1_555
C39A C34A 1.409 1_555 1_555
H20A C39A 0.948 1_555 1_555
C10 C11 1.394 1_555 1_555
C15 C16 1.389 1_555 1_555
C26 C27 1.398 1_555 1_555
C31 C32 1.395 1_555 1_555
C38 C39 1.393 1_555 1_555
C38A C39A 1.393 1_555 1_555
#END

data_CSD_CIF_OMAWEG
_audit_creation_date 2016-05-13
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD OMAWEG
_database_code_depnum_ccdc_archive 'CCDC 1401586'
_chemical_formula_sum 'C64 H50 Au2 Cl4 P2 S2'
_chemical_formula_moiety
;
C62 H46 Au2 P2 S2,2(C1 H2 Cl2)
;
_journal_coden_Cambridge 1220
_journal_volume 22
_journal_year 2016
_journal_page_first 6075
_journal_name_full 'Chem.-Eur.J. '
loop_
_publ_author_name
"M.El S.Moussa"
"Hui Chen"
"Zuoyong Wang"
"M.Srebro-Hooper"
"N.Vanthuyne"
"S.Chevance"
"C.Roussel"
"J.A.Gareth Williams"
"J.Autschbach"
"R.Reau"
"Zheng Duan"
"C.Lescop"
"J.Crassous"
_chemical_name_systematic
;
(μ₂-2,2'-(1,1',3,3',4,4'-Hexamethyl-1H,1'H-2,2'-biphosphole-5,5'-diyl)dithi
ophene)-bis((benzo[c]phenanthren-2-yl)ethynyl)-di-gold dichloromethane 
;
_cell_volume   5749.614
_exptl_crystal_colour 'red'
_exptl_crystal_density_diffrn 1.711
_exptl_crystal_description 'plate'
_diffrn_ambient_temperature 150
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.0399
_refine_ls_wR_factor_gt 0.0399
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'C 2/c'
_symmetry_Int_Tables_number 15
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y,1/2-z
3 1/2+x,1/2+y,z
4 1/2-x,1/2+y,1/2-z
5 -x,-y,-z
6 x,-y,-1/2+z
7 -1/2-x,-1/2-y,-z
8 -1/2+x,-1/2-y,-1/2+z
_cell_length_a 31.4224(14)
_cell_length_b 11.1822(5)
_cell_length_c 19.1544(8)
_cell_angle_alpha 90
_cell_angle_beta 121.319(2)
_cell_angle_gamma 90
_cell_formula_units_Z 4
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
Au 1.36
Cl 0.99
P 1.05
S 1.02
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Au1 Au 1.056249(9) 0.57007(2) 0.315099(15)
P1 P 1.03150(7) 0.40786(16) 0.35731(12)
S1 S 1.11230(8) 0.3196(2) 0.61243(14)
C1 C 1.0182(3) 0.2782(6) 0.2921(5)
C2 C 1.0538(4) 0.1933(7) 0.3386(6)
C3 C 1.0877(4) 0.2234(8) 0.4254(6)
C4 C 1.0807(3) 0.3345(7) 0.4473(5)
C5 C 1.1030(3) 0.3925(8) 0.5253(5)
C6 C 1.1158(3) 0.5148(8) 0.5432(5)
H1 H 1.11380 0.57080 0.50570
C7 C 1.1321(4) 0.5406(9) 0.6259(6)
H2 H 1.14200 0.61670 0.64820
C8 C 1.1323(3) 0.4459(8) 0.6696(6)
H3 H 1.14220 0.44940 0.72450
C9 C 0.9810(3) 0.4303(6) 0.3759(5)
H4 H 0.95370 0.46910 0.32960
H5 H 0.99240 0.47930 0.42360
H6 H 0.97020 0.35430 0.38450
C10 C 1.0629(6) 0.0808(8) 0.3062(8)
H7 H 1.08960 0.03690 0.35020
H8 H 1.07160 0.10040 0.26640
H9 H 1.03320 0.03280 0.28100
C11 C 1.1281(4) 0.1376(9) 0.4835(8)
H10 H 1.12590 0.06490 0.45520
H11 H 1.12370 0.12020 0.52850
H12 H 1.16010 0.17350 0.50380
C12 C 1.0874(2) 0.7084(6) 0.2896(4)
C13 C 1.1117(3) 0.7869(6) 0.2866(4)
C14 C 1.1448(2) 0.8798(6) 0.2895(4)
C15 C 1.1915(3) 0.8991(7) 0.3622(4)
H13 H 1.19950 0.85730 0.40940
C16 C 1.2247(3) 0.9778(8) 0.3634(4)
H14 H 1.25530 0.98790 0.41130
C17 C 1.2135(3) 1.0446(7) 0.2935(5)
C18 C 1.2509(3) 1.1163(9) 0.2919(5)
H15 H 1.28120 1.12860 0.34000
C19 C 1.2427(3) 1.1654(8) 0.2227(5)
H16 H 1.26850 1.20490 0.22200
C20 C 1.1944(3) 1.1584(7) 0.1487(5)
C21 C 1.1872(3) 1.2029(8) 0.0737(5)
H17 H 1.21420 1.23340 0.07220
C22 C 1.1417(3) 1.2017(7) 0.0045(5)
H18 H 1.13850 1.22190 -0.04510
C23 C 1.0985(3) 1.1696(6) 0.0073(4)
C24 C 1.0501(3) 1.1881(7) -0.0617(5)
H19 H 1.04650 1.21030 -0.11130
C25 C 1.0090(3) 1.1741(7) -0.0564(5)
H20 H 0.97740 1.18580 -0.10220
C26 C 1.0142(2) 1.1418(6) 0.0184(4)
H21 H 0.98610 1.13610 0.02270
C27 C 1.0603(2) 1.1186(6) 0.0854(4)
H22 H 1.06300 1.09620 0.13430
C28 C 1.1043(2) 1.1282(6) 0.0816(4)
C29 C 1.1539(2) 1.1075(6) 0.1512(4)
C30 C 1.1653(2) 1.0359(6) 0.2225(4)
C31 C 1.1327(2) 0.9502(6) 0.2218(4)
H23 H 1.10180 0.93990 0.17430
C32 C 0.2294(7) 0.3031(15) 0.4319(16)
H24 H 0.25480 0.26640 0.42460
H25 H 0.23120 0.27640 0.48160
Cl1 Cl 0.1531(3) 0.3058(5) 0.3210(4)
Cl2 Cl 0.2200(4) 0.4999(9) 0.4096(3)
P1A P 0.96850(7) 0.40786(16) 0.14269(12)
S1A S 0.88770(8) 0.3196(2) -0.11243(14)
C1A C 0.9818(3) 0.2782(6) 0.2079(5)
C2A C 0.9462(4) 0.1933(7) 0.1614(6)
C3A C 0.9123(4) 0.2234(8) 0.0746(6)
C4A C 0.9193(3) 0.3345(7) 0.0527(5)
C5A C 0.8970(3) 0.3925(8) -0.0253(5)
C6A C 0.8842(3) 0.5148(8) -0.0432(5)
H1A H 0.88620 0.57080 -0.00570
C7A C 0.8679(4) 0.5406(9) -0.1259(6)
H2A H 0.85800 0.61670 -0.14820
C8A C 0.8677(3) 0.4459(8) -0.1696(6)
H3A H 0.85780 0.44940 -0.22450
C9A C 1.0190(3) 0.4303(6) 0.1241(5)
H4A H 1.04630 0.46910 0.17040
H5A H 1.00760 0.47930 0.07640
H6A H 1.02980 0.35430 0.11550
C10A C 0.9371(6) 0.0808(8) 0.1938(8)
H7A H 0.91040 0.03690 0.14980
H8A H 0.92840 0.10040 0.23360
H9A H 0.96680 0.03280 0.21900
C11A C 0.8719(4) 0.1376(9) 0.0165(8)
H10A H 0.87410 0.06490 0.04480
H11A H 0.87630 0.12020 -0.02850
H12A H 0.83990 0.17350 -0.00380
Au1A Au 0.943751(9) 0.57007(2) 0.184901(15)
C12A C 0.9126(2) 0.7084(6) 0.2104(4)
C13A C 0.8883(3) 0.7869(6) 0.2134(4)
C14A C 0.8552(2) 0.8798(6) 0.2105(4)
C15A C 0.8085(3) 0.8991(7) 0.1378(4)
H13A H 0.80050 0.85730 0.09060
C16A C 0.7753(3) 0.9778(8) 0.1366(4)
H14A H 0.74470 0.98790 0.08870
C17A C 0.7865(3) 1.0446(7) 0.2065(5)
C18A C 0.7491(3) 1.1163(9) 0.2081(5)
H15A H 0.71880 1.12860 0.16000
C19A C 0.7573(3) 1.1654(8) 0.2773(5)
H16A H 0.73150 1.20490 0.27800
C20A C 0.8056(3) 1.1584(7) 0.3513(5)
C21A C 0.8128(3) 1.2029(8) 0.4263(5)
H17A H 0.78580 1.23340 0.42780
C22A C 0.8583(3) 1.2017(7) 0.4955(5)
H18A H 0.86150 1.22190 0.54510
C23A C 0.9015(3) 1.1696(6) 0.4927(4)
C24A C 0.9499(3) 1.1881(7) 0.5617(5)
H19A H 0.95350 1.21030 0.61130
C25A C 0.9910(3) 1.1741(7) 0.5564(5)
H20A H 1.02260 1.18580 0.60220
C26A C 0.9858(2) 1.1418(6) 0.4816(4)
H21A H 1.01390 1.13610 0.47730
C27A C 0.9397(2) 1.1186(6) 0.4146(4)
H22A H 0.93700 1.09620 0.36570
C28A C 0.8957(2) 1.1282(6) 0.4184(4)
C29A C 0.8461(2) 1.1075(6) 0.3488(4)
C30A C 0.8347(2) 1.0359(6) 0.2775(4)
C31A C 0.8673(2) 0.9502(6) 0.2782(4)
H23A H 0.89820 0.93990 0.32570
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Au1 P1 2.281 1_555 1_555
P1 C1 1.815 1_555 1_555
S1 C5 1.740 1_555 1_555
C1 C2 1.382 1_555 1_555
C2 C3 1.473 1_555 1_555
C3 C4 1.365 1_555 1_555
C4 P1 1.807 1_555 1_555
C5 C4 1.434 1_555 1_555
C6 C5 1.416 1_555 1_555
H1 C6 0.930 1_555 1_555
C7 C6 1.418 1_555 1_555
H2 C7 0.930 1_555 1_555
C8 S1 1.695 1_555 1_555
H3 C8 0.930 1_555 1_555
C9 P1 1.815 1_555 1_555
H4 C9 0.959 1_555 1_555
H5 C9 0.961 1_555 1_555
H6 C9 0.961 1_555 1_555
C10 C2 1.495 1_555 1_555
H7 C10 0.959 1_555 1_555
H8 C10 0.959 1_555 1_555
H9 C10 0.961 1_555 1_555
C11 C3 1.517 1_555 1_555
H10 C11 0.959 1_555 1_555
H11 C11 0.961 1_555 1_555
H12 C11 0.958 1_555 1_555
C12 Au1 2.021 1_555 1_555
C13 C12 1.184 1_555 1_555
C14 C13 1.451 1_555 1_555
C15 C14 1.419 1_555 1_555
H13 C15 0.929 1_555 1_555
C16 C15 1.356 1_555 1_555
H14 C16 0.928 1_555 1_555
C17 C16 1.409 1_555 1_555
C18 C17 1.436 1_555 1_555
H15 C18 0.929 1_555 1_555
C19 C18 1.330 1_555 1_555
H16 C19 0.929 1_555 1_555
C20 C19 1.443 1_555 1_555
C21 C20 1.423 1_555 1_555
H17 C21 0.929 1_555 1_555
C22 C21 1.353 1_555 1_555
H18 C22 0.930 1_555 1_555
C23 C22 1.432 1_555 1_555
C24 C23 1.419 1_555 1_555
H19 C24 0.930 1_555 1_555
C25 C24 1.356 1_555 1_555
H20 C25 0.931 1_555 1_555
C26 C25 1.402 1_555 1_555
H21 C26 0.931 1_555 1_555
C27 C26 1.371 1_555 1_555
H22 C27 0.930 1_555 1_555
C28 C23 1.415 1_555 1_555
C29 C20 1.417 1_555 1_555
C30 C17 1.418 1_555 1_555
C31 C14 1.390 1_555 1_555
H23 C31 0.930 1_555 1_555
C32 H24 0.970 1_555 1_555
H25 C32 0.971 1_555 1_555
Cl1 C32 2.229 1_555 1_555
Cl2 C32 2.232 1_555 1_555
P1A C1A 1.815 1_555 1_555
S1A C5A 1.740 1_555 1_555
C1A C1 1.411 1_555 1_555
C2A C1A 1.382 1_555 1_555
C3A C2A 1.473 1_555 1_555
C4A P1A 1.807 1_555 1_555
C5A C4A 1.434 1_555 1_555
C6A C5A 1.416 1_555 1_555
H1A C6A 0.930 1_555 1_555
C7A C6A 1.418 1_555 1_555
H2A C7A 0.930 1_555 1_555
C8A S1A 1.695 1_555 1_555
H3A C8A 0.930 1_555 1_555
C9A P1A 1.815 1_555 1_555
H4A C9A 0.959 1_555 1_555
H5A C9A 0.961 1_555 1_555
H6A C9A 0.961 1_555 1_555
C10A C2A 1.495 1_555 1_555
H7A C10A 0.959 1_555 1_555
H8A C10A 0.959 1_555 1_555
H9A C10A 0.961 1_555 1_555
C11A C3A 1.517 1_555 1_555
H10A C11A 0.959 1_555 1_555
H11A C11A 0.961 1_555 1_555
H12A C11A 0.958 1_555 1_555
Au1A Au1 3.090 1_555 1_555
C12A Au1A 2.021 1_555 1_555
C13A C12A 1.184 1_555 1_555
C14A C13A 1.451 1_555 1_555
C15A C14A 1.419 1_555 1_555
H13A C15A 0.929 1_555 1_555
C16A C15A 1.356 1_555 1_555
H14A C16A 0.928 1_555 1_555
C17A C16A 1.409 1_555 1_555
C18A C17A 1.436 1_555 1_555
H15A C18A 0.929 1_555 1_555
C19A C18A 1.330 1_555 1_555
H16A C19A 0.929 1_555 1_555
C20A C19A 1.443 1_555 1_555
C21A C20A 1.423 1_555 1_555
H17A C21A 0.929 1_555 1_555
C22A C21A 1.353 1_555 1_555
H18A C22A 0.930 1_555 1_555
C23A C22A 1.432 1_555 1_555
C24A C23A 1.419 1_555 1_555
H19A C24A 0.930 1_555 1_555
C25A C24A 1.356 1_555 1_555
H20A C25A 0.931 1_555 1_555
C26A C25A 1.402 1_555 1_555
H21A C26A 0.931 1_555 1_555
C27A C26A 1.371 1_555 1_555
H22A C27A 0.930 1_555 1_555
C28A C23A 1.415 1_555 1_555
C29A C20A 1.417 1_555 1_555
C30A C17A 1.418 1_555 1_555
C31A C14A 1.390 1_555 1_555
H23A C31A 0.930 1_555 1_555
C7 C8 1.348 1_555 1_555
C27 C28 1.426 1_555 1_555
C28 C29 1.449 1_555 1_555
C29 C30 1.458 1_555 1_555
C30 C31 1.398 1_555 1_555
P1A Au1A 2.281 1_555 1_555
C3A C4A 1.365 1_555 1_555
C7A C8A 1.348 1_555 1_555
C27A C28A 1.426 1_555 1_555
C28A C29A 1.449 1_555 1_555
C29A C30A 1.458 1_555 1_555
C30A C31A 1.398 1_555 1_555
#END

data_CSD_CIF_OTALUR
_audit_creation_date 2011-08-15
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD OTALUR
_database_code_depnum_ccdc_archive 'CCDC 674019'
_chemical_formula_sum 'C24 H14 S4'
_chemical_formula_moiety
;
C24 H14 S4
;
_journal_coden_Cambridge 16
_journal_volume 67
_journal_year 2011
_journal_page_first 4672
_journal_name_full 'Tetrahedron '
loop_
_publ_author_name
"H.Morita"
"Y.Oida"
"T.Ariga"
"S.Fukumoto"
"Md.C.Sheikh"
"T.Fujii"
"T.Yoshimura"
_chemical_name_systematic
;
2,2'-Bithianthrene
;
_cell_volume    960.508
_exptl_crystal_colour 'colorless'
_exptl_crystal_description 'prismatic'
_diffrn_ambient_temperature 296.2
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.0366
_refine_ls_wR_factor_gt 0.0366
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 21/c'
_symmetry_Int_Tables_number 14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,1/2+y,1/2-z
3 -x,-y,-z
4 x,-1/2-y,-1/2+z
_cell_length_a 11.118(5)
_cell_length_b 6.262(3)
_cell_length_c 14.400(2)
_cell_angle_alpha 90
_cell_angle_beta 106.65(2)
_cell_angle_gamma 90
_cell_formula_units_Z 2
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
S 1.02
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
S1 S 0.83288(5) 0.59821(10) 0.87552(4)
S2 S 0.73379(6) 0.14491(9) 0.76383(5)
C1 C 0.6934(2) 0.4703(3) 0.8820(1)
C2 C 0.6301(2) 0.5598(3) 0.9433(1)
C3 C 0.5303(2) 0.4548(3) 0.9646(1)
C4 C 0.4906(2) 0.2612(4) 0.9164(2)
C5 C 0.5488(2) 0.1763(4) 0.8516(2)
C6 C 0.6532(2) 0.2765(3) 0.8356(1)
C7 C 0.7917(2) 0.3577(3) 0.7078(1)
C8 C 0.8038(2) 0.3223(4) 0.6152(2)
C9 C 0.8615(2) 0.4725(5) 0.5719(2)
C10 C 0.9058(2) 0.6606(4) 0.6192(2)
C11 C 0.8907(2) 0.7013(4) 0.7100(2)
C12 C 0.8352(2) 0.5480(3) 0.7553(1)
H1 H 0.65550 0.69580 0.97120
H2 H 0.42230 0.18660 0.92850
H3 H 0.51720 0.04870 0.81760
H4 H 0.77220 0.19420 0.58170
H5 H 0.87060 0.44600 0.50930
H6 H 0.94670 0.76220 0.58980
H7 H 0.91800 0.83350 0.74140
C13 C 0.4697(2) 0.5452(3) 1.0354(1)
C14 C 0.3699(2) 0.4402(3) 1.0567(1)
C15 C 0.5094(2) 0.7388(4) 1.0836(2)
C16 C 0.3066(2) 0.5297(3) 1.1180(1)
H8 H 0.34450 0.30420 1.02880
C17 C 0.4512(2) 0.8237(4) 1.1484(2)
H9 H 0.57770 0.81340 1.07150
S3 S 0.16712(5) 0.40179(10) 1.12448(4)
C18 C 0.3468(2) 0.7235(3) 1.1644(1)
H10 H 0.48280 0.95130 1.18240
C19 C 0.1648(2) 0.4520(3) 1.2447(1)
S4 S 0.26621(6) 0.85509(9) 1.23617(5)
C20 C 0.2083(2) 0.6423(3) 1.2922(1)
C21 C 0.1093(2) 0.2987(4) 1.2900(2)
C22 C 0.1962(2) 0.6777(4) 1.3848(2)
C23 C 0.0942(2) 0.3394(4) 1.3808(2)
H11 H 0.08200 0.16650 1.25860
C24 C 0.1385(2) 0.5275(5) 1.4281(2)
H12 H 0.22780 0.80580 1.41830
H13 H 0.05330 0.23780 1.41020
H14 H 0.12940 0.55400 1.49070
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
S1 C1 1.771 1_555 1_555
S2 C6 1.755 1_555 1_555
C1 C2 1.394 1_555 1_555
C2 C3 1.397 1_555 1_555
C3 C4 1.404 1_555 1_555
C4 C5 1.385 1_555 1_555
C5 C6 1.395 1_555 1_555
C6 C1 1.396 1_555 1_555
C7 S2 1.772 1_555 1_555
C8 C7 1.396 1_555 1_555
C9 C8 1.384 1_555 1_555
C10 C9 1.379 1_555 1_555
C11 C10 1.389 1_555 1_555
C12 S1 1.767 1_555 1_555
H1 C2 0.949 1_555 1_555
H2 C4 0.949 1_555 1_555
H3 C5 0.950 1_555 1_555
H4 C8 0.950 1_555 1_555
H5 C9 0.950 1_555 1_555
H6 C10 0.949 1_555 1_555
H7 C11 0.950 1_555 1_555
C13 C3 1.486 1_555 1_555
C14 C13 1.397 1_555 1_555
C15 C13 1.404 1_555 1_555
C16 C14 1.394 1_555 1_555
H8 C14 0.949 1_555 1_555
C17 C15 1.385 1_555 1_555
H9 C15 0.949 1_555 1_555
S3 C16 1.771 1_555 1_555
C18 C16 1.396 1_555 1_555
H10 C17 0.950 1_555 1_555
C19 S3 1.767 1_555 1_555
S4 C18 1.755 1_555 1_555
C20 C19 1.390 1_555 1_555
C21 C19 1.399 1_555 1_555
C22 C20 1.396 1_555 1_555
C23 C21 1.389 1_555 1_555
H11 C21 0.950 1_555 1_555
C24 C22 1.384 1_555 1_555
H12 C22 0.950 1_555 1_555
H13 C23 0.949 1_555 1_555
H14 C24 0.950 1_555 1_555
C7 C12 1.390 1_555 1_555
C11 C12 1.399 1_555 1_555
C17 C18 1.395 1_555 1_555
S4 C20 1.772 1_555 1_555
C23 C24 1.379 1_555 1_555
#END

data_CSD_CIF_PEBKUE
_audit_creation_date 2012-09-04
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD PEBKUE
_database_code_depnum_ccdc_archive 'CCDC 848421'
_chemical_formula_sum 'C78 H69 Fe3 N12 O10'
_chemical_formula_moiety
;
C72 H54 Fe3 N12 O6 1+,2(C2 H6 O1),C2 H3 O2 1-
;
_journal_coden_Cambridge 1295
_journal_volume 19
_journal_year 2012
_journal_page_first 4
_journal_name_full 'Inorg.Chem.Commun. '
loop_
_publ_author_name
"Wen-Qian Chen"
"Yan-Mei Chen"
"Tao Lei"
"Wei Liu"
"Yahong Li"
_chemical_name_systematic
;
hexakis(μ₂-Phenyl(2-pyridyl)methanone 
oximato-N,N',O)-di-iron(ii)-iron(iii) acetate ethanol solvate
;
_cell_volume   6833.704
_exptl_crystal_density_diffrn 1.46
_diffrn_ambient_temperature 296
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.0488
_refine_ls_wR_factor_gt 0.0488
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 21/n'
_symmetry_Int_Tables_number 14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2-x,1/2+y,1/2-z
3 -x,-y,-z
4 -1/2+x,-1/2-y,-1/2+z
_cell_length_a 16.1295(4)
_cell_length_b 23.3839(6)
_cell_length_c 18.1708(4)
_cell_angle_alpha 90
_cell_angle_beta 94.355(1)
_cell_angle_gamma 90
_cell_formula_units_Z 4
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
Fe 1.52
N 0.68
O 0.68
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
O1 O 0.47651(10) 0.05630(7) 0.91725(9)
Fe1 Fe 0.50000 0.00000 1.00000
N1 N 0.24351(13) 0.05257(9) 0.85670(12)
C1 C 0.29166(16) 0.05323(11) 0.79827(14)
Fe2 Fe 0.30736(2) 0.063580(15) 0.952970(19)
O2 O 0.43541(10) 0.04752(7) 1.06868(9)
N2 N 0.39685(12) 0.05894(9) 0.89058(11)
C2 C 0.25719(18) 0.05119(12) 0.72590(15)
H1 H 0.29150 0.05160 0.68700
Fe3 Fe 0.00000 0.00000 0.50000
N3 N 0.29238(13) 0.14761(10) 0.95038(12)
C3 C 0.17226(19) 0.04852(13) 0.71170(17)
H2 H 0.14840 0.04780 0.66350
O3 O 0.39509(10) -0.04344(7) 0.96921(10)
Fe4 Fe 0.00215(2) 0.096430(16) 0.35592(2)
O4 O 0.00178(11) -0.02196(8) 0.39346(9)
N4 N 0.38322(12) 0.08507(9) 1.03370(11)
C4 C 0.12322(18) 0.04690(14) 0.77091(18)
H3 H 0.06570 0.04440 0.76300
O5 O -0.09043(11) 0.05891(8) 0.47388(9)
N5 N 0.20885(13) 0.05148(10) 1.00979(12)
C5 C 0.16037(17) 0.04904(13) 0.84166(17)
H4 H 0.12660 0.04800 0.88090
N6 N 0.32520(12) -0.01476(9) 0.98098(11)
O6 O 0.08953(11) 0.05966(8) 0.49126(10)
C6 C 0.38036(15) 0.05440(11) 0.81924(13)
N7 N 0.09949(13) 0.10349(10) 0.29656(13)
C7 C 0.44424(17) 0.04402(13) 0.76637(14)
N8 N 0.03533(13) 0.01871(9) 0.35289(11)
C8 C 0.4913(2) -0.00517(16) 0.77272(17)
H5 H 0.48300 -0.03130 0.81000
N9 N -0.07964(13) 0.09585(9) 0.27013(12)
C9 C 0.5514(2) -0.0158(2) 0.7234(2)
H6 H 0.58310 -0.04900 0.72790
N10 N -0.09441(13) 0.07628(9) 0.40390(11)
C10 C 0.5639(3) 0.0219(3) 0.6688(2)
H7 H 0.60520 0.01500 0.63680
N11 N -0.00999(14) 0.17999(10) 0.36988(13)
C11 C 0.5161(3) 0.0701(2) 0.6605(2)
H8 H 0.52430 0.09500 0.62180
N12 N 0.06279(13) 0.10475(9) 0.44990(12)
C12 C 0.4550(2) 0.08266(16) 0.70908(18)
H9 H 0.42270 0.11560 0.70340
C13 C 0.33460(16) 0.17566(12) 1.00702(14)
C14 C 0.3307(2) 0.23458(13) 1.01434(17)
H10 H 0.36160 0.25290 1.05270
C15 C 0.2809(3) 0.26567(15) 0.9647(2)
H11 H 0.27760 0.30530 0.96850
C16 C 0.2358(3) 0.23691(15) 0.9089(2)
H12 H 0.20050 0.25690 0.87510
C17 C 0.2430(2) 0.17898(13) 0.90338(17)
H13 H 0.21230 0.16040 0.86520
C18 C 0.38772(15) 0.13862(11) 1.05478(14)
C19 C 0.44279(17) 0.15942(11) 1.11764(14)
C20 C 0.4092(2) 0.18808(14) 1.17499(17)
H14 H 0.35240 0.19560 1.17190
C21 C 0.4573(3) 0.20571(17) 1.2363(2)
H15 H 0.43350 0.22450 1.27460
C22 C 0.5413(3) 0.19510(17) 1.2400(2)
H16 H 0.57460 0.20600 1.28170
C23 C 0.5767(2) 0.16839(16) 1.1823(3)
H17 H 0.63400 0.16270 1.18460
C24 C 0.52764(19) 0.15005(13) 1.12102(19)
H18 H 0.55150 0.13160 1.08250
C25 C 0.20178(16) -0.00313(13) 1.03442(15)
C26 C 0.13263(19) -0.02147(16) 1.06884(18)
H19 H 0.12970 -0.05880 1.08610
C27 C 0.0683(2) 0.01638(19) 1.0771(2)
H20 H 0.02060 0.00450 1.09860
C28 C 0.0754(2) 0.07159(18) 1.05330(19)
H21 H 0.03320 0.09790 1.05950
C29 C 0.14574(19) 0.08776(15) 1.02008(17)
H22 H 0.14990 0.12530 1.00400
C30 C 0.27266(16) -0.03922(12) 1.02241(14)
C31 C 0.28796(17) -0.09339(12) 1.06384(16)
C32 C 0.2473(2) -0.14330(15) 1.0447(2)
H23 H 0.21220 -0.14510 1.00180
C33 C 0.2587(3) -0.19107(17) 1.0896(3)
H24 H 0.23190 -0.22520 1.07610
C34 C 0.3086(3) -0.18832(19) 1.1529(3)
H25 H 0.31510 -0.22030 1.18320
C35 C 0.3489(2) -0.13917(19) 1.1724(2)
H26 H 0.38310 -0.13760 1.21590
C36 C 0.3394(2) -0.09146(16) 1.12781(19)
H27 H 0.36780 -0.05790 1.14100
C37 C 0.13486(16) 0.05279(12) 0.28123(15)
C38 C 0.20183(18) 0.04895(15) 0.23803(17)
H28 H 0.22540 0.01360 0.22900
C39 C 0.2331(2) 0.09805(16) 0.2087(2)
H29 H 0.27800 0.09640 0.17950
C40 C 0.1967(2) 0.14936(16) 0.2234(2)
H30 H 0.21660 0.18300 0.20390
C41 C 0.1307(2) 0.15113(14) 0.2670(2)
H31 H 0.10680 0.18630 0.27650
C42 C 0.09837(16) 0.00428(11) 0.31598(14)
C43 C 0.13472(17) -0.05390(12) 0.31720(16)
C44 C 0.1156(2) -0.09259(16) 0.2615(2)
H32 H 0.07930 -0.08260 0.22130
C45 C 0.1508(3) -0.14669(19) 0.2658(3)
H33 H 0.13620 -0.17350 0.22930
C46 C 0.2058(3) -0.16083(18) 0.3222(3)
H34 H 0.23070 -0.19670 0.32310
C47 C 0.2255(3) -0.1233(2) 0.3781(3)
H35 H 0.26240 -0.13360 0.41770
C48 C 0.1895(3) -0.06910(18) 0.3751(2)
H36 H 0.20270 -0.04300 0.41290
C49 C -0.15965(16) 0.08996(11) 0.28862(14)
C50 C -0.22546(18) 0.08969(13) 0.23447(16)
H37 H -0.27960 0.08490 0.24770
C51 C -0.2107(2) 0.09647(14) 0.16148(17)
H38 H -0.25440 0.09670 0.12500
C52 C -0.1293(2) 0.10292(16) 0.14335(17)
H39 H -0.11730 0.10770 0.09450
C53 C -0.06678(19) 0.10206(14) 0.19897(16)
H40 H -0.01230 0.10600 0.18630
C54 C -0.16736(15) 0.07889(11) 0.36622(14)
C55 C -0.24777(16) 0.06847(12) 0.39825(14)
C56 C -0.2614(2) 0.02061(14) 0.44089(16)
H41 H -0.21920 -0.00590 0.45130
C57 C -0.3390(2) 0.01267(19) 0.4678(2)
H42 H -0.34890 -0.01960 0.49580
C58 C -0.4017(2) 0.0525(2) 0.4532(2)
H43 H -0.45330 0.04690 0.47150
C59 C -0.3882(2) 0.1001(2) 0.4119(2)
H44 H -0.43010 0.12710 0.40260
C60 C -0.31221(18) 0.10746(14) 0.38441(17)
H45 H -0.30340 0.13950 0.35560
C61 C 0.03218(17) 0.19975(12) 0.43224(16)
C62 C 0.0336(2) 0.25774(13) 0.45013(19)
H46 H 0.06270 0.27030 0.49320
C63 C -0.0082(2) 0.29622(14) 0.4038(2)
H47 H -0.00730 0.33510 0.41480
C64 C -0.0513(2) 0.27624(15) 0.3409(2)
H48 H -0.08030 0.30150 0.30890
C65 C -0.0512(2) 0.21858(14) 0.32567(19)
H49 H -0.08080 0.20560 0.28300
C66 C 0.07225(17) 0.15533(12) 0.47868(15)
C67 C 0.1115(2) 0.16818(13) 0.55303(17)
C68 C 0.1906(3) 0.1898(2) 0.5623(2)
H50 H 0.22110 0.19460 0.52130
C69 C 0.2259(4) 0.2045(2) 0.6309(3)
H51 H 0.27990 0.21870 0.63630
C70 C 0.1819(5) 0.1982(2) 0.6899(3)
H52 H 0.20560 0.20860 0.73620
C71 C 0.1033(5) 0.1769(2) 0.6838(2)
H53 H 0.07390 0.17280 0.72560
C72 C 0.0674(3) 0.16139(15) 0.6149(2)
H54 H 0.01380 0.14650 0.61030
C73 C 0.0474(9) 0.2668(5) 0.1340(7)
H55 H 0.07050 0.23860 0.16890
H56 H 0.05790 0.30440 0.15510
C74 C 0.0867(9) 0.2620(8) 0.0667(8)
H57 H 0.04510 0.25930 0.02620
H58 H 0.12100 0.22840 0.06820
H59 H 0.12050 0.29520 0.06040
O7 O -0.0347(9) 0.2586(8) 0.1222(8)
H60 H -0.04660 0.22640 0.13600
C75 C 0.8167(10) 0.3717(6) 0.9060(6)
H61 H 0.80530 0.34220 0.86990
H62 H 0.82730 0.40700 0.88140
H63 H 0.76970 0.37630 0.93470
O8 O 0.8805(5) 0.2979(6) 0.9731(8)
H64 H 0.91680 0.27890 0.95530
C76 C 0.8903(8) 0.3558(6) 0.9549(10)
H65 H 0.94070 0.36110 0.92970
H66 H 0.89380 0.37920 0.99900
C77 C 0.9810(5) 0.1725(3) 0.9294(6)
O9 O 1.0036(5) 0.2204(5) 0.9025(4)
O10 O 1.0141(4) 0.1447(5) 0.8862(3)
C78 C 0.9598(7) 0.1822(7) 0.9999(9)
H67 H 0.96300 0.14710 1.02720
H68 H 0.90410 0.19690 0.99850
H69 H 0.99740 0.20960 1.02350
O1B O 0.52349(10) -0.05630(7) 1.08275(9)
N1B N 0.75649(13) -0.05257(9) 1.14330(12)
C1B C 0.70834(16) -0.05323(11) 1.20173(14)
Fe2B Fe 0.69264(2) -0.063580(15) 1.047030(19)
O2B O 0.56459(10) -0.04752(7) 0.93132(9)
N2B N 0.60315(12) -0.05894(9) 1.10942(11)
C2B C 0.74281(18) -0.05119(12) 1.27410(15)
H1B H 0.70850 -0.05160 1.31300
N3B N 0.70762(13) -0.14761(10) 1.04962(12)
C3B C 0.82774(19) -0.04852(13) 1.28830(17)
H2B H 0.85160 -0.04780 1.33650
O3B O 0.60491(10) 0.04344(7) 1.03079(10)
Fe4B Fe -0.00215(2) -0.096430(16) 0.64408(2)
O4B O -0.00178(11) 0.02196(8) 0.60654(9)
N4B N 0.61678(12) -0.08507(9) 0.96630(11)
C4B C 0.87678(18) -0.04690(14) 1.22909(18)
H3B H 0.93430 -0.04440 1.23700
O5B O 0.09043(11) -0.05891(8) 0.52612(9)
N5B N 0.79115(13) -0.05148(10) 0.99021(12)
C5B C 0.83963(17) -0.04904(13) 1.15834(17)
H4B H 0.87340 -0.04800 1.11910
N6B N 0.67480(12) 0.01476(9) 1.01902(11)
O6B O -0.08953(11) -0.05966(8) 0.50874(10)
C6B C 0.61964(15) -0.05440(11) 1.18076(13)
N7B N -0.09949(13) -0.10349(10) 0.70344(13)
C7B C 0.55576(17) -0.04402(13) 1.23363(14)
N8B N -0.03533(13) -0.01871(9) 0.64711(11)
C8B C 0.5087(2) 0.00517(16) 1.22728(17)
H5B H 0.51700 0.03130 1.19000
N9B N 0.07964(13) -0.09585(9) 0.72987(12)
C9B C 0.4486(2) 0.0158(2) 1.2766(2)
H6B H 0.41690 0.04900 1.27210
N10B N 0.09441(13) -0.07628(9) 0.59610(11)
C10B C 0.4361(3) -0.0219(3) 1.3312(2)
H7B H 0.39480 -0.01500 1.36320
N11B N 0.00999(14) -0.17999(10) 0.63012(13)
C11B C 0.4839(3) -0.0701(2) 1.3395(2)
H8B H 0.47570 -0.09500 1.37820
N12B N -0.06279(13) -0.10475(9) 0.55010(12)
C12B C 0.5450(2) -0.08266(16) 1.29092(18)
H9B H 0.57730 -0.11560 1.29660
C13B C 0.66540(16) -0.17566(12) 0.99298(14)
C14B C 0.6693(2) -0.23458(13) 0.98566(17)
H10B H 0.63840 -0.25290 0.94730
C15B C 0.7191(3) -0.26567(15) 1.0353(2)
H11B H 0.72240 -0.30530 1.03150
C16B C 0.7642(3) -0.23691(15) 1.0911(2)
H12B H 0.79950 -0.25690 1.12490
C17B C 0.7570(2) -0.17898(13) 1.09662(17)
H13B H 0.78770 -0.16040 1.13480
C18B C 0.61228(15) -0.13862(11) 0.94522(14)
C19B C 0.55721(17) -0.15942(11) 0.88236(14)
C20B C 0.5908(2) -0.18808(14) 0.82501(17)
H14B H 0.64760 -0.19560 0.82810
C21B C 0.5427(3) -0.20571(17) 0.7637(2)
H15B H 0.56650 -0.22450 0.72540
C22B C 0.4587(3) -0.19510(17) 0.7600(2)
H16B H 0.42540 -0.20600 0.71830
C23B C 0.4233(2) -0.16839(16) 0.8177(3)
H17B H 0.36600 -0.16270 0.81540
C24B C 0.47236(19) -0.15005(13) 0.87898(19)
H18B H 0.44850 -0.13160 0.91750
C25B C 0.79822(16) 0.00313(13) 0.96558(15)
C26B C 0.86737(19) 0.02147(16) 0.93116(18)
H19B H 0.87030 0.05880 0.91390
C27B C 0.9317(2) -0.01638(19) 0.9229(2)
H20B H 0.97940 -0.00450 0.90140
C28B C 0.9246(2) -0.07159(18) 0.94670(19)
H21B H 0.96680 -0.09790 0.94050
C29B C 0.85426(19) -0.08776(15) 0.97992(17)
H22B H 0.85010 -0.12530 0.99600
C30B C 0.72734(16) 0.03922(12) 0.97759(14)
C31B C 0.71204(17) 0.09339(12) 0.93616(16)
C32B C 0.7527(2) 0.14330(15) 0.9553(2)
H23B H 0.78780 0.14510 0.99820
C33B C 0.7413(3) 0.19107(17) 0.9104(3)
H24B H 0.76810 0.22520 0.92390
C34B C 0.6914(3) 0.18832(19) 0.8471(3)
H25B H 0.68490 0.22030 0.81680
C35B C 0.6511(2) 0.13917(19) 0.8276(2)
H26B H 0.61690 0.13760 0.78410
C36B C 0.6606(2) 0.09146(16) 0.87219(19)
H27B H 0.63220 0.05790 0.85900
C37B C -0.13486(16) -0.05279(12) 0.71877(15)
C38B C -0.20183(18) -0.04895(15) 0.76197(17)
H28B H -0.22540 -0.01360 0.77100
C39B C -0.2331(2) -0.09805(16) 0.7913(2)
H29B H -0.27800 -0.09640 0.82050
C40B C -0.1967(2) -0.14936(16) 0.7766(2)
H30B H -0.21660 -0.18300 0.79610
C41B C -0.1307(2) -0.15113(14) 0.7330(2)
H31B H -0.10680 -0.18630 0.72350
C42B C -0.09837(16) -0.00428(11) 0.68402(14)
C43B C -0.13472(17) 0.05390(12) 0.68280(16)
C44B C -0.1156(2) 0.09259(16) 0.7385(2)
H32B H -0.07930 0.08260 0.77870
C45B C -0.1508(3) 0.14669(19) 0.7342(3)
H33B H -0.13620 0.17350 0.77070
C46B C -0.2058(3) 0.16083(18) 0.6778(3)
H34B H -0.23070 0.19670 0.67690
C47B C -0.2255(3) 0.1233(2) 0.6219(3)
H35B H -0.26240 0.13360 0.58230
C48B C -0.1895(3) 0.06910(18) 0.6249(2)
H36B H -0.20270 0.04300 0.58710
C49B C 0.15965(16) -0.08996(11) 0.71138(14)
C50B C 0.22546(18) -0.08969(13) 0.76553(16)
H37B H 0.27960 -0.08490 0.75230
C51B C 0.2107(2) -0.09647(14) 0.83852(17)
H38B H 0.25440 -0.09670 0.87500
C52B C 0.1293(2) -0.10292(16) 0.85665(17)
H39B H 0.11730 -0.10770 0.90550
C53B C 0.06678(19) -0.10206(14) 0.80103(16)
H40B H 0.01230 -0.10600 0.81370
C54B C 0.16736(15) -0.07889(11) 0.63378(14)
C55B C 0.24777(16) -0.06847(12) 0.60175(14)
C56B C 0.2614(2) -0.02061(14) 0.55911(16)
H41B H 0.21920 0.00590 0.54870
C57B C 0.3390(2) -0.01267(19) 0.5322(2)
H42B H 0.34890 0.01960 0.50420
C58B C 0.4017(2) -0.0525(2) 0.5468(2)
H43B H 0.45330 -0.04690 0.52850
C59B C 0.3882(2) -0.1001(2) 0.5881(2)
H44B H 0.43010 -0.12710 0.59740
C60B C 0.31221(18) -0.10746(14) 0.61559(17)
H45B H 0.30340 -0.13950 0.64440
C61B C -0.03218(17) -0.19975(12) 0.56776(16)
C62B C -0.0336(2) -0.25774(13) 0.54987(19)
H46B H -0.06270 -0.27030 0.50680
C63B C 0.0082(2) -0.29622(14) 0.5962(2)
H47B H 0.00730 -0.33510 0.58520
C64B C 0.0513(2) -0.27624(15) 0.6591(2)
H48B H 0.08030 -0.30150 0.69110
C65B C 0.0512(2) -0.21858(14) 0.67433(19)
H49B H 0.08080 -0.20560 0.71700
C66B C -0.07225(17) -0.15533(12) 0.52132(15)
C67B C -0.1115(2) -0.16818(13) 0.44697(17)
C68B C -0.1906(3) -0.1898(2) 0.4377(2)
H50B H -0.22110 -0.19460 0.47870
C69B C -0.2259(4) -0.2045(2) 0.3691(3)
H51B H -0.27990 -0.21870 0.36370
C70B C -0.1819(5) -0.1982(2) 0.3101(3)
H52B H -0.20560 -0.20860 0.26380
C71B C -0.1033(5) -0.1769(2) 0.3162(2)
H53B H -0.07390 -0.17280 0.27440
C72B C -0.0674(3) -0.16139(15) 0.3851(2)
H54B H -0.01380 -0.14650 0.38970
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
O1 Fe1 2.013 1_555 1_555
Fe1 O2 2.019 1_555 1_555
N1 C1 1.362 1_555 1_555
C1 C2 1.389 1_555 1_555
Fe2 N1 1.978 1_555 1_555
O2 N4 1.343 1_555 1_555
N2 O1 1.340 1_555 1_555
C2 H1 0.930 1_555 1_555
Fe3 O4 2.005 1_555 1_555
N3 Fe2 1.980 1_555 1_555
C3 C2 1.376 1_555 1_555
H2 C3 0.930 1_555 1_555
O3 Fe1 2.016 1_555 1_555
Fe4 N7 1.978 1_555 1_555
O4 N8 1.342 1_555 1_555
N4 Fe2 1.905 1_555 1_555
C4 C3 1.383 1_555 1_555
H3 C4 0.930 1_555 1_555
O5 Fe3 2.036 1_555 1_555
N5 Fe2 1.980 1_555 1_555
C5 N1 1.351 1_555 1_555
H4 C5 0.930 1_555 1_555
N6 Fe2 1.917 1_555 1_555
O6 Fe3 2.023 1_555 1_555
C6 C1 1.453 1_555 1_555
N7 C37 1.354 1_555 1_555
C7 C6 1.481 1_555 1_555
N8 Fe4 1.897 1_555 1_555
C8 C7 1.378 1_555 1_555
H5 C8 0.929 1_555 1_555
N9 Fe4 1.964 1_555 1_555
C9 C8 1.392 1_555 1_555
H6 C9 0.930 1_555 1_555
N10 Fe4 1.901 1_555 1_555
C10 C9 1.354 1_555 1_555
H7 C10 0.931 1_555 1_555
N11 Fe4 1.982 1_555 1_555
C11 C10 1.367 1_555 1_555
H8 C11 0.930 1_555 1_555
N12 Fe4 1.912 1_555 1_555
C12 C7 1.399 1_555 1_555
H9 C12 0.931 1_555 1_555
C13 N3 1.359 1_555 1_555
C14 C13 1.386 1_555 1_555
H10 C14 0.930 1_555 1_555
C15 C14 1.370 1_555 1_555
H11 C15 0.931 1_555 1_555
C16 C15 1.377 1_555 1_555
H12 C16 0.931 1_555 1_555
C17 N3 1.341 1_555 1_555
H13 C17 0.929 1_555 1_555
C18 N4 1.310 1_555 1_555
C19 C18 1.475 1_555 1_555
C20 C19 1.384 1_555 1_555
H14 C20 0.930 1_555 1_555
C21 C20 1.372 1_555 1_555
H15 C21 0.930 1_555 1_555
C22 C21 1.374 1_555 1_555
H16 C22 0.930 1_555 1_555
C23 C22 1.381 1_555 1_555
H17 C23 0.932 1_555 1_555
C24 C19 1.383 1_555 1_555
H18 C24 0.930 1_555 1_555
C25 N5 1.361 1_555 1_555
C26 C25 1.387 1_555 1_555
H19 C26 0.930 1_555 1_555
C27 C26 1.381 1_555 1_555
H20 C27 0.931 1_555 1_555
C28 C27 1.369 1_555 1_555
H21 C28 0.931 1_555 1_555
C29 N5 1.349 1_555 1_555
H22 C29 0.929 1_555 1_555
C30 N6 1.307 1_555 1_555
C31 C30 1.485 1_555 1_555
C32 C31 1.371 1_555 1_555
H23 C32 0.929 1_555 1_555
C33 C32 1.387 1_555 1_555
H24 C33 0.932 1_555 1_555
C34 C33 1.354 1_555 1_555
H25 C34 0.930 1_555 1_555
C35 C34 1.354 1_555 1_555
H26 C35 0.930 1_555 1_555
C36 C31 1.377 1_555 1_555
H27 C36 0.931 1_555 1_555
C37 C38 1.386 1_555 1_555
C38 H28 0.930 1_555 1_555
C39 C38 1.377 1_555 1_555
H29 C39 0.931 1_555 1_555
C40 C39 1.371 1_555 1_555
H30 C40 0.930 1_555 1_555
C41 N7 1.351 1_555 1_555
H31 C41 0.930 1_555 1_555
C42 N8 1.304 1_555 1_555
C43 C42 1.481 1_555 1_555
C44 C43 1.375 1_555 1_555
H32 C44 0.931 1_555 1_555
C45 C44 1.386 1_555 1_555
H33 C45 0.930 1_555 1_555
C46 C45 1.345 1_555 1_555
H34 C46 0.930 1_555 1_555
C47 C46 1.362 1_555 1_555
H35 C47 0.930 1_555 1_555
C48 C43 1.368 1_555 1_555
H36 C48 0.931 1_555 1_555
C49 N9 1.365 1_555 1_555
C50 C49 1.392 1_555 1_555
H37 C50 0.930 1_555 1_555
C51 C50 1.374 1_555 1_555
H38 C51 0.930 1_555 1_555
C52 C51 1.386 1_555 1_555
H39 C52 0.929 1_555 1_555
C53 N9 1.333 1_555 1_555
H40 C53 0.930 1_555 1_555
C54 N10 1.317 1_555 1_555
C55 C54 1.482 1_555 1_555
C56 C55 1.388 1_555 1_555
H41 C56 0.929 1_555 1_555
C57 C56 1.390 1_555 1_555
H42 C57 0.931 1_555 1_555
C58 C57 1.386 1_555 1_555
H43 C58 0.929 1_555 1_555
C59 C58 1.369 1_555 1_555
H44 C59 0.931 1_555 1_555
C60 C55 1.391 1_555 1_555
H45 C60 0.931 1_555 1_555
C61 N11 1.358 1_555 1_555
C62 C61 1.394 1_555 1_555
H46 C62 0.929 1_555 1_555
C63 C62 1.374 1_555 1_555
H47 C63 0.931 1_555 1_555
C64 C63 1.374 1_555 1_555
H48 C64 0.930 1_555 1_555
C65 N11 1.349 1_555 1_555
H49 C65 0.930 1_555 1_555
C66 N12 1.298 1_555 1_555
C67 C66 1.479 1_555 1_555
C68 C67 1.371 1_555 1_555
H50 C68 0.930 1_555 1_555
C69 C68 1.374 1_555 1_555
H51 C69 0.930 1_555 1_555
C70 C69 1.338 1_555 1_555
H52 C70 0.930 1_555 1_555
C71 C70 1.359 1_555 1_555
H53 C71 0.930 1_555 1_555
C72 C67 1.384 1_555 1_555
H54 C72 0.930 1_555 1_555
C73 H55 0.970 1_555 1_555
H56 C73 0.969 1_555 1_555
C74 C73 1.424 1_555 1_555
H57 C74 0.960 1_555 1_555
H58 C74 0.960 1_555 1_555
H59 C74 0.960 1_555 1_555
O7 C73 1.339 1_555 1_555
H60 O7 0.821 1_555 1_555
C75 H61 0.960 1_555 1_555
H62 C75 0.960 1_555 1_555
H63 C75 0.958 1_555 1_555
O8 H64 0.821 1_555 1_555
C76 C75 1.475 1_555 1_555
H65 C76 0.971 1_555 1_555
H66 C76 0.968 1_555 1_555
C77 O9 1.286 1_555 1_555
O10 C77 1.178 1_555 1_555
C78 C77 1.370 1_555 1_555
H67 C78 0.958 1_555 1_555
H68 C78 0.960 1_555 1_555
H69 C78 0.961 1_555 1_555
O1B Fe1 2.013 1_555 1_555
N1B C1B 1.362 1_555 1_555
C1B C2B 1.389 1_555 1_555
Fe2B N1B 1.978 1_555 1_555
O2B Fe1 2.019 1_555 1_555
N2B O1B 1.340 1_555 1_555
C2B H1B 0.930 1_555 1_555
N3B Fe2B 1.980 1_555 1_555
C3B C2B 1.376 1_555 1_555
H2B C3B 0.930 1_555 1_555
O3B Fe1 2.016 1_555 1_555
Fe4B N7B 1.978 1_555 1_555
O4B Fe3 2.005 1_555 1_555
N4B Fe2B 1.905 1_555 1_555
C4B C3B 1.383 1_555 1_555
H3B C4B 0.930 1_555 1_555
O5B Fe3 2.036 1_555 1_555
N5B Fe2B 1.980 1_555 1_555
C5B N1B 1.351 1_555 1_555
H4B C5B 0.930 1_555 1_555
N6B Fe2B 1.917 1_555 1_555
O6B Fe3 2.023 1_555 1_555
C6B C1B 1.453 1_555 1_555
N7B C37B 1.354 1_555 1_555
C7B C6B 1.481 1_555 1_555
N8B Fe4B 1.897 1_555 1_555
C8B C7B 1.378 1_555 1_555
H5B C8B 0.929 1_555 1_555
N9B Fe4B 1.964 1_555 1_555
C9B C8B 1.392 1_555 1_555
H6B C9B 0.930 1_555 1_555
N10B Fe4B 1.901 1_555 1_555
C10B C9B 1.354 1_555 1_555
H7B C10B 0.931 1_555 1_555
N11B Fe4B 1.982 1_555 1_555
C11B C10B 1.367 1_555 1_555
H8B C11B 0.930 1_555 1_555
N12B Fe4B 1.912 1_555 1_555
C12B C7B 1.399 1_555 1_555
H9B C12B 0.931 1_555 1_555
C13B N3B 1.359 1_555 1_555
C14B C13B 1.386 1_555 1_555
H10B C14B 0.930 1_555 1_555
C15B C14B 1.370 1_555 1_555
H11B C15B 0.931 1_555 1_555
C16B C15B 1.377 1_555 1_555
H12B C16B 0.931 1_555 1_555
C17B N3B 1.341 1_555 1_555
H13B C17B 0.929 1_555 1_555
C18B N4B 1.310 1_555 1_555
C19B C18B 1.475 1_555 1_555
C20B C19B 1.384 1_555 1_555
H14B C20B 0.930 1_555 1_555
C21B C20B 1.372 1_555 1_555
H15B C21B 0.930 1_555 1_555
C22B C21B 1.374 1_555 1_555
H16B C22B 0.930 1_555 1_555
C23B C22B 1.381 1_555 1_555
H17B C23B 0.932 1_555 1_555
C24B C19B 1.383 1_555 1_555
H18B C24B 0.930 1_555 1_555
C25B N5B 1.361 1_555 1_555
C26B C25B 1.387 1_555 1_555
H19B C26B 0.930 1_555 1_555
C27B C26B 1.381 1_555 1_555
H20B C27B 0.931 1_555 1_555
C28B C27B 1.369 1_555 1_555
H21B C28B 0.931 1_555 1_555
C29B N5B 1.349 1_555 1_555
H22B C29B 0.929 1_555 1_555
C30B N6B 1.307 1_555 1_555
C31B C30B 1.485 1_555 1_555
C32B C31B 1.371 1_555 1_555
H23B C32B 0.929 1_555 1_555
C33B C32B 1.387 1_555 1_555
H24B C33B 0.932 1_555 1_555
C34B C33B 1.354 1_555 1_555
H25B C34B 0.930 1_555 1_555
C35B C34B 1.354 1_555 1_555
H26B C35B 0.930 1_555 1_555
C36B C31B 1.377 1_555 1_555
H27B C36B 0.931 1_555 1_555
C37B C38B 1.386 1_555 1_555
C38B H28B 0.930 1_555 1_555
C39B C38B 1.377 1_555 1_555
H29B C39B 0.931 1_555 1_555
C40B C39B 1.371 1_555 1_555
H30B C40B 0.930 1_555 1_555
C41B N7B 1.351 1_555 1_555
H31B C41B 0.930 1_555 1_555
C42B N8B 1.304 1_555 1_555
C43B C42B 1.481 1_555 1_555
C44B C43B 1.375 1_555 1_555
H32B C44B 0.931 1_555 1_555
C45B C44B 1.386 1_555 1_555
H33B C45B 0.930 1_555 1_555
C46B C45B 1.345 1_555 1_555
H34B C46B 0.930 1_555 1_555
C47B C46B 1.362 1_555 1_555
H35B C47B 0.930 1_555 1_555
C48B C43B 1.368 1_555 1_555
H36B C48B 0.931 1_555 1_555
C49B N9B 1.365 1_555 1_555
C50B C49B 1.392 1_555 1_555
H37B C50B 0.930 1_555 1_555
C51B C50B 1.374 1_555 1_555
H38B C51B 0.930 1_555 1_555
C52B C51B 1.386 1_555 1_555
H39B C52B 0.929 1_555 1_555
C53B N9B 1.333 1_555 1_555
H40B C53B 0.930 1_555 1_555
C54B N10B 1.317 1_555 1_555
C55B C54B 1.482 1_555 1_555
C56B C55B 1.388 1_555 1_555
H41B C56B 0.929 1_555 1_555
C57B C56B 1.390 1_555 1_555
H42B C57B 0.931 1_555 1_555
C58B C57B 1.386 1_555 1_555
H43B C58B 0.929 1_555 1_555
C59B C58B 1.369 1_555 1_555
H44B C59B 0.931 1_555 1_555
C60B C55B 1.391 1_555 1_555
H45B C60B 0.931 1_555 1_555
C61B N11B 1.358 1_555 1_555
C62B C61B 1.394 1_555 1_555
H46B C62B 0.929 1_555 1_555
C63B C62B 1.374 1_555 1_555
H47B C63B 0.931 1_555 1_555
C64B C63B 1.374 1_555 1_555
H48B C64B 0.930 1_555 1_555
C65B N11B 1.349 1_555 1_555
H49B C65B 0.930 1_555 1_555
C66B N12B 1.298 1_555 1_555
C67B C66B 1.479 1_555 1_555
C68B C67B 1.371 1_555 1_555
H50B C68B 0.930 1_555 1_555
C69B C68B 1.374 1_555 1_555
H51B C69B 0.930 1_555 1_555
C70B C69B 1.338 1_555 1_555
H52B C70B 0.930 1_555 1_555
C71B C70B 1.359 1_555 1_555
H53B C71B 0.930 1_555 1_555
C72B C67B 1.384 1_555 1_555
H54B C72B 0.930 1_555 1_555
Fe2 N2 1.905 1_555 1_555
N2 C6 1.308 1_555 1_555
O3 N6 1.343 1_555 1_555
C4 C5 1.377 1_555 1_555
O5 N10 1.332 1_555 1_555
O6 N12 1.347 1_555 1_555
C11 C12 1.403 1_555 1_555
C13 C18 1.458 1_555 1_555
C16 C17 1.364 1_555 1_555
C23 C24 1.384 1_555 1_555
C25 C30 1.451 1_555 1_555
C28 C29 1.378 1_555 1_555
C35 C36 1.380 1_555 1_555
C37 C42 1.445 1_555 1_555
C40 C41 1.375 1_555 1_555
C47 C48 1.393 1_555 1_555
C49 C54 1.448 1_555 1_555
C52 C53 1.373 1_555 1_555
C59 C60 1.369 1_555 1_555
C61 C66 1.458 1_555 1_555
C64 C65 1.376 1_555 1_555
C71 C72 1.387 1_555 1_555
O8 C76 1.405 1_555 1_555
Fe2B N2B 1.905 1_555 1_555
O2B N4B 1.343 1_555 1_555
N2B C6B 1.308 1_555 1_555
O3B N6B 1.343 1_555 1_555
O4B N8B 1.342 1_555 1_555
C4B C5B 1.377 1_555 1_555
O5B N10B 1.332 1_555 1_555
O6B N12B 1.347 1_555 1_555
C11B C12B 1.403 1_555 1_555
C13B C18B 1.458 1_555 1_555
C16B C17B 1.364 1_555 1_555
C23B C24B 1.384 1_555 1_555
C25B C30B 1.451 1_555 1_555
C28B C29B 1.378 1_555 1_555
C35B C36B 1.380 1_555 1_555
C37B C42B 1.445 1_555 1_555
C40B C41B 1.375 1_555 1_555
C47B C48B 1.393 1_555 1_555
C49B C54B 1.448 1_555 1_555
C52B C53B 1.373 1_555 1_555
C59B C60B 1.369 1_555 1_555
C61B C66B 1.458 1_555 1_555
C64B C65B 1.376 1_555 1_555
C71B C72B 1.387 1_555 1_555
#END

data_CSD_CIF_PECKIR
_audit_creation_date 1993-12-06
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD PECKIR
_chemical_formula_sum 'C28 H28 Cl3 Mn1 N4 O4'
_chemical_formula_moiety
;
C27 H24 Cl3 Mn1 N4 O3,C1 H4 O1
;
_journal_coden_Cambridge 186
_journal_year 1993
_journal_page_first 863
_journal_name_full 'J.Chem.Soc.,Dalton Trans. '
loop_
_publ_author_name
"S.K.Chandra"
"P.Chakraborty"
"A.Chakravorty"
_chemical_name_systematic
;
tris((5-Chloro-2-(salicylideneamino)ethyl)amine-O,N)-manganese(iii) methanol 
solvate
;
_cell_volume   1413.349
_exptl_crystal_colour 'green'
_exptl_crystal_density_diffrn 1.52
_diffrn_ambient_temperature ?
_diffrn_special_details
;
The study was carried out at room temperature,in the range 283-303K

;
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.0461
_refine_ls_wR_factor_gt 0.0461
_symmetry_cell_setting triclinic
_symmetry_space_group_name_H-M 'P -1'
_symmetry_Int_Tables_number 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,-z
_cell_length_a 9.457(3)
_cell_length_b 11.731(3)
_cell_length_c 13.153(4)
_cell_angle_alpha 80.98(2)
_cell_angle_beta 78.76(3)
_cell_angle_gamma 89.08(2)
_cell_formula_units_Z 2
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
Cl 0.99
Mn 1.35
N 0.68
O 0.68
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Mn1 Mn 0.3949(1) 0.2878(1) 0.8745(1)
Cl1 Cl 0.4165(2) 0.2204(2) 1.4431(1)
Cl2 Cl 0.1684(2) -0.1012(1) 0.5570(1)
Cl3 Cl -0.0504(1) 0.6333(1) 0.5752(1)
O1 O 0.2901(3) 0.2162(2) 1.0260(2)
O2 O 0.2336(3) 0.2387(2) 0.8269(2)
O3 O 0.3223(3) 0.4409(2) 0.8654(2)
O4 O 0.9230(16) 0.1447(13) 0.0707(12)
N1 N 0.7357(3) 0.2672(3) 0.7782(2)
N2 N 0.5457(3) 0.3530(3) 0.9461(2)
N3 N 0.4860(3) 0.1276(2) 0.8590(2)
N4 N 0.4852(3) 0.3482(3) 0.6931(2)
C1 C 0.7867(4) 0.3457(4) 0.8374(3)
C2 C 0.6658(4) 0.4248(3) 0.8775(3)
C3 C 0.5430(4) 0.3439(3) 1.0455(3)
C4 C 0.4435(4) 0.2790(3) 1.1304(3)
C5 C 0.4713(5) 0.2791(3) 1.2324(3)
C6 C 0.3817(5) 0.2192(4) 1.3180(3)
C7 C 0.2626(5) 0.1584(4) 1.3072(3)
C8 C 0.2332(5) 0.1579(3) 1.2087(3)
C9 C 0.3213(4) 0.2178(3) 1.1177(3)
C10 C 0.7473(4) 0.1445(3) 0.8121(3)
C11 C 0.6197(4) 0.0980(3) 0.8979(3)
C12 C 0.4383(4) 0.0535(3) 0.8109(3)
C13 C 0.3201(4) 0.0694(3) 0.7558(3)
C14 C 0.3005(5) -0.0121(3) 0.6919(3)
C15 C 0.1935(5) 0.0013(4) 0.6350(3)
C16 C 0.1014(5) 0.0941(4) 0.6410(3)
C17 C 0.1186(4) 0.1744(3) 0.7036(3)
C18 C 0.2261(4) 0.1632(3) 0.7638(3)
C19 C 0.7443(4) 0.3077(4) 0.6670(3)
C20 C 0.6038(4) 0.2923(4) 0.6319(3)
C21 C 0.4027(4) 0.4113(3) 0.6432(3)
C22 C 0.2758(4) 0.4719(3) 0.6898(3)
C23 C 0.1844(5) 0.5197(3) 0.6231(3)
C24 C 0.0650(5) 0.5801(3) 0.6597(3)
C25 C 0.0340(5) 0.5973(3) 0.7631(3)
C26 C 0.1215(5) 0.5500(3) 0.8305(3)
C27 C 0.2420(4) 0.4846(3) 0.7969(3)
C28 C 0.9812(8) 0.2355(10) 0.0184(7)
H1 H 0.86590 0.39080 0.79370
H2 H 0.82050 0.30290 0.89610
H3 H 0.70030 0.47780 0.91620
H4 H 0.63160 0.46850 0.81920
H5 H 0.61580 0.38730 1.06520
H6 H 0.97500 0.09210 0.04550
H7 H 0.55260 0.32140 1.24180
H8 H 0.20160 0.11710 1.36840
H9 H 0.15040 0.11600 1.20120
H10 H 0.83530 0.12970 0.83760
H11 H 0.75070 0.10450 0.75330
H12 H 0.62550 0.01590 0.91650
H13 H 0.62000 0.13270 0.95930
H14 H 0.48580 -0.01950 0.81200
H15 H 0.36250 -0.07750 0.68830
H16 H 0.02450 0.10120 0.60240
H17 H 0.05710 0.24030 0.70530
H18 H 0.81870 0.26640 0.62780
H19 H 0.77060 0.38820 0.65150
H20 H 0.61280 0.32370 0.55900
H21 H 0.58240 0.21120 0.64010
H22 H 0.42590 0.42000 0.56800
H23 H 0.20610 0.51040 0.55040
H24 H -0.04770 0.64230 0.78730
H25 H 0.09890 0.56090 0.90270
H26 H 1.06660 0.22560 -0.03240
H27 H 0.91180 0.27810 -0.01610
H28 H 1.00530 0.27690 0.07030
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Mn1 O1 2.095 1_555 1_555
Cl1 C6 1.742 1_555 1_555
Cl2 C15 1.745 1_555 1_555
Cl3 C24 1.746 1_555 1_555
O1 C9 1.299 1_555 1_555
O2 Mn1 1.888 1_555 1_555
O3 Mn1 1.907 1_555 1_555
O4 C28 1.246 1_555 1_555
N1 C1 1.440 1_555 1_555
N2 Mn1 2.071 1_555 1_555
N3 Mn1 2.077 1_555 1_555
N4 Mn1 2.370 1_555 1_555
C1 C2 1.527 1_555 1_555
C2 N2 1.485 1_555 1_555
C3 N2 1.290 1_555 1_555
C4 C3 1.435 1_555 1_555
C5 C4 1.417 1_555 1_555
C6 C5 1.371 1_555 1_555
C7 C6 1.385 1_555 1_555
C8 C7 1.378 1_555 1_555
C9 C4 1.421 1_555 1_555
C10 N1 1.448 1_555 1_555
C11 N3 1.471 1_555 1_555
C12 N3 1.287 1_555 1_555
C13 C12 1.441 1_555 1_555
C14 C13 1.405 1_555 1_555
C15 C14 1.365 1_555 1_555
C16 C15 1.386 1_555 1_555
C17 C16 1.376 1_555 1_555
C18 O2 1.317 1_555 1_555
C19 N1 1.452 1_555 1_555
C20 N4 1.458 1_555 1_555
C21 N4 1.271 1_555 1_555
C22 C21 1.464 1_555 1_555
C23 C22 1.399 1_555 1_555
C24 C23 1.370 1_555 1_555
C25 C24 1.380 1_555 1_555
C26 C25 1.377 1_555 1_555
C27 O3 1.327 1_555 1_555
C28 H26 0.961 1_555 1_555
H1 C1 0.960 1_555 1_555
H2 C1 0.959 1_555 1_555
H3 C2 0.961 1_555 1_555
H4 C2 0.961 1_555 1_555
H5 C3 0.960 1_555 1_555
H6 O4 0.850 1_555 1_555
H7 C5 0.960 1_555 1_555
H8 C7 0.960 1_555 1_555
H9 C8 0.960 1_555 1_555
H10 C10 0.960 1_555 1_555
H11 C10 0.961 1_555 1_555
H12 C11 0.959 1_555 1_555
H13 C11 0.960 1_555 1_555
H14 C12 0.960 1_555 1_555
H15 C14 0.960 1_555 1_555
H16 C16 0.960 1_555 1_555
H17 C17 0.960 1_555 1_555
H18 C19 0.960 1_555 1_555
H19 C19 0.961 1_555 1_555
H20 C20 0.960 1_555 1_555
H21 C20 0.961 1_555 1_555
H22 C21 0.960 1_555 1_555
H23 C23 0.961 1_555 1_555
H24 C25 0.960 1_555 1_555
H25 C26 0.960 1_555 1_555
H27 C28 0.960 1_555 1_555
H28 C28 0.960 1_555 1_555
C8 C9 1.410 1_555 1_555
C10 C11 1.525 1_555 1_555
C13 C18 1.407 1_555 1_555
C17 C18 1.398 1_555 1_555
C19 C20 1.511 1_555 1_555
C22 C27 1.413 1_555 1_555
C26 C27 1.402 1_555 1_555
#END

data_CSD_CIF_PIGNAW
_audit_creation_date 2013-07-19
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD PIGNAW
_database_code_depnum_ccdc_archive 'CCDC 885550'
_chemical_formula_sum 'C51 H55 Cl2 Cu5 N11 O16'
_chemical_formula_moiety
;
C46 H50 Cu5 N10 O8 2+,C5 H5 N1,2(Cl1 O4 1-)
;
_journal_coden_Cambridge 1350
_journal_volume 15
_journal_year 2013
_journal_page_first 6672
_journal_name_full 'CrystEngComm '
loop_
_publ_author_name
"C.McDonald"
"T.Whyte"
"S.M.Taylor"
"S.Sanz"
"E.K.Brechin"
"D.Gaynor"
"L.F.Jones"
_chemical_name_systematic
;
tetrakis(μ₃-2-(dimethylamino)phenyl-hydroxamato)-dipyridyl-penta-copper 
diperchlorate pyridine solvate
;
_cell_volume   1489.363
_exptl_crystal_colour 'green'
_exptl_crystal_density_diffrn 1.635
_exptl_crystal_description 'Parallelepiped'
_diffrn_ambient_temperature 150
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.0378
_refine_ls_wR_factor_gt 0.0378
_symmetry_cell_setting triclinic
_symmetry_space_group_name_H-M 'P -1'
_symmetry_Int_Tables_number 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,-z
_cell_length_a 11.283(2)
_cell_length_b 11.482(2)
_cell_length_c 13.688(3)
_cell_angle_alpha 72.42(3)
_cell_angle_beta 80.58(3)
_cell_angle_gamma 61.80(3)
_cell_formula_units_Z 1
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
Cl 0.99
Cu 1.32
N 0.68
O 0.68
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Cu1 Cu 0.00000 0.50000 0.00000
Cu2 Cu 0.11615(5) 0.48447(4) 0.21139(3)
Cu3 Cu 0.15023(4) 0.17564(4) 0.04229(3)
O1 O -0.0560(3) 0.4164(2) -0.07270(19)
O2 O 0.0696(3) 0.3286(2) 0.10422(19)
O3 O 0.2898(3) 0.1114(3) 0.1364(2)
O4 O -0.0618(3) 0.3322(3) -0.2213(2)
N1 N 0.1595(3) 0.3180(3) 0.1713(2)
N2 N 0.3570(3) 0.4111(3) 0.1815(3)
N3 N 0.1321(3) 0.4032(3) 0.3634(2)
N4 N 0.2473(3) 0.0099(3) -0.0188(2)
N5 N 0.0191(3) 0.2749(3) -0.0627(2)
C1 C 0.2700(4) 0.2046(4) 0.1807(3)
C2 C 0.3787(4) 0.1766(4) 0.2458(3)
C3 C 0.4432(4) 0.0438(4) 0.3078(3)
H1 H 0.41660 -0.02270 0.30620
C4 C 0.5456(5) 0.0070(5) 0.3716(4)
H2 H 0.58670 -0.08290 0.41520
C5 C 0.5869(5) 0.1025(5) 0.3712(4)
H3 H 0.65720 0.07780 0.41460
C6 C 0.5274(4) 0.2331(5) 0.3088(4)
H4 H 0.55890 0.29670 0.30840
C7 C 0.4221(4) 0.2737(4) 0.2462(3)
C8 C 0.3840(4) 0.4158(4) 0.0712(3)
H5 H 0.47790 0.39750 0.05390
H6 H 0.32440 0.50660 0.03030
H7 H 0.36760 0.34640 0.05630
C9 C 0.3884(5) 0.5107(5) 0.2036(4)
H8 H 0.37620 0.50430 0.27730
H9 H 0.32810 0.60310 0.16560
H10 H 0.48190 0.49110 0.18270
C10 C 0.1061(4) 0.2974(4) 0.4097(3)
H11 H 0.08150 0.25840 0.36920
C11 C 0.1136(5) 0.2421(5) 0.5149(3)
H12 H 0.09350 0.16730 0.54590
C12 C 0.1505(5) 0.2974(5) 0.5735(3)
H13 H 0.15660 0.26120 0.64580
C13 C 0.1785(4) 0.4057(5) 0.5261(3)
H14 H 0.20530 0.44490 0.56500
C14 C 0.1674(4) 0.4565(4) 0.4217(3)
H15 H 0.18540 0.53250 0.38940
C15 C 0.0073(4) 0.2421(4) -0.1427(3)
C16 C 0.0640(4) 0.0948(4) -0.1403(3)
C17 C 0.0022(4) 0.0668(4) -0.2042(3)
H16 H -0.06470 0.14050 -0.24940
C18 C 0.0363(5) -0.0674(5) -0.2034(4)
H17 H -0.00840 -0.08480 -0.24630
C19 C 0.1352(5) -0.1737(4) -0.1399(4)
H18 H 0.15900 -0.26540 -0.13850
C20 C 0.2001(4) -0.1480(4) -0.0781(3)
H19 H 0.26860 -0.22270 -0.03470
C21 C 0.1675(4) -0.0144(4) -0.0776(3)
C22 C 0.3470(4) 0.0453(4) -0.0923(3)
H20 H 0.40800 -0.03270 -0.12020
H21 H 0.39910 0.06710 -0.05630
H22 H 0.29910 0.12470 -0.14850
C23 C 0.3244(5) -0.1130(4) 0.0639(3)
H23 H 0.26290 -0.14610 0.10760
H24 H 0.36800 -0.08850 0.10530
H25 H 0.39300 -0.18510 0.03310
Cl1 Cl -0.26808(11) 0.58064(12) 0.19358(9)
O5 O -0.2402(4) 0.6321(4) 0.0862(3)
O6 O -0.3877(5) 0.6819(4) 0.2262(4)
O7 O -0.2865(5) 0.4648(4) 0.2049(4)
O8 O -0.1577(5) 0.5482(6) 0.2508(3)
N6 N 0.7959(13) 0.2518(13) 0.4302(10)
C24 C 0.8478(17) 0.1402(18) 0.4971(13)
H26 H 0.92650 0.06290 0.48480
C25 C 0.6714(14) 0.2397(15) 0.6171(11)
H27 H 0.63240 0.23420 0.68430
C26 C 0.7629(14) 0.1417(15) 0.6117(11)
H28 H 0.79130 0.06340 0.66860
C27 C 0.6807(19) 0.350(2) 0.4679(15)
H29 H 0.63720 0.43750 0.42210
C28 C 0.622(3) 0.329(3) 0.570(2)
H30 H 0.54050 0.39770 0.59020
Cu2A Cu -0.11615(5) 0.51553(4) -0.21139(3)
Cu3A Cu -0.15023(4) 0.82436(4) -0.04229(3)
O1A O 0.0560(3) 0.5836(2) 0.07270(19)
O2A O -0.0696(3) 0.6714(2) -0.10422(19)
O3A O -0.2898(3) 0.8886(3) -0.1364(2)
O4A O 0.0618(3) 0.6678(3) 0.2213(2)
N1A N -0.1595(3) 0.6820(3) -0.1713(2)
N2A N -0.3570(3) 0.5889(3) -0.1815(3)
N3A N -0.1321(3) 0.5968(3) -0.3634(2)
N4A N -0.2473(3) 0.9901(3) 0.0188(2)
N5A N -0.0191(3) 0.7251(3) 0.0627(2)
C1A C -0.2700(4) 0.7954(4) -0.1807(3)
C2A C -0.3787(4) 0.8234(4) -0.2458(3)
C3A C -0.4432(4) 0.9562(4) -0.3078(3)
H1A H -0.41660 1.02270 -0.30620
C4A C -0.5456(5) 0.9930(5) -0.3716(4)
H2A H -0.58670 1.08290 -0.41520
C5A C -0.5869(5) 0.8975(5) -0.3712(4)
H3A H -0.65720 0.92220 -0.41460
C6A C -0.5274(4) 0.7669(5) -0.3088(4)
H4A H -0.55890 0.70330 -0.30840
C7A C -0.4221(4) 0.7263(4) -0.2462(3)
C8A C -0.3840(4) 0.5842(4) -0.0712(3)
H5A H -0.47790 0.60250 -0.05390
H6A H -0.32440 0.49340 -0.03030
H7A H -0.36760 0.65360 -0.05630
C9A C -0.3884(5) 0.4893(5) -0.2036(4)
H8A H -0.37620 0.49570 -0.27730
H9A H -0.32810 0.39690 -0.16560
H10A H -0.48190 0.50890 -0.18270
C10A C -0.1061(4) 0.7026(4) -0.4097(3)
H11A H -0.08150 0.74160 -0.36920
C11A C -0.1136(5) 0.7579(5) -0.5149(3)
H12A H -0.09350 0.83270 -0.54590
C12A C -0.1505(5) 0.7026(5) -0.5735(3)
H13A H -0.15660 0.73880 -0.64580
C13A C -0.1785(4) 0.5943(5) -0.5261(3)
H14A H -0.20530 0.55510 -0.56500
C14A C -0.1674(4) 0.5435(4) -0.4217(3)
H15A H -0.18540 0.46750 -0.38940
C15A C -0.0073(4) 0.7579(4) 0.1427(3)
C16A C -0.0640(4) 0.9052(4) 0.1403(3)
C17A C -0.0022(4) 0.9332(4) 0.2042(3)
H16A H 0.06470 0.85950 0.24940
C18A C -0.0363(5) 1.0674(5) 0.2034(4)
H17A H 0.00840 1.08480 0.24630
C19A C -0.1352(5) 1.1737(4) 0.1399(4)
H18A H -0.15900 1.26540 0.13850
C20A C -0.2001(4) 1.1480(4) 0.0781(3)
H19A H -0.26860 1.22270 0.03470
C21A C -0.1675(4) 1.0144(4) 0.0776(3)
C22A C -0.3470(4) 0.9547(4) 0.0923(3)
H20A H -0.40800 1.03270 0.12020
H21A H -0.39910 0.93290 0.05630
H22A H -0.29910 0.87530 0.14850
C23A C -0.3244(5) 1.1130(4) -0.0639(3)
H23A H -0.26290 1.14610 -0.10760
H24A H -0.36800 1.08850 -0.10530
H25A H -0.39300 1.18510 -0.03310
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Cu1 O1 1.915 1_555 1_555
Cu2 N1 1.964 1_555 1_555
Cu3 O2 1.941 1_555 1_555
O1 N5 1.407 1_555 1_555
O2 Cu1 1.933 1_555 1_555
O3 Cu3 1.917 1_555 1_555
O4 C15 1.294 1_555 1_555
N1 O2 1.417 1_555 1_555
N2 Cu2 2.438 1_555 1_555
N3 Cu2 2.006 1_555 1_555
N4 Cu3 2.052 1_555 1_555
N5 Cu3 1.915 1_555 1_555
C1 O3 1.298 1_555 1_555
C2 C1 1.488 1_555 1_555
C3 C2 1.395 1_555 1_555
H1 C3 0.950 1_555 1_555
C4 C3 1.386 1_555 1_555
H2 C4 0.950 1_555 1_555
C5 C4 1.378 1_555 1_555
H3 C5 0.950 1_555 1_555
C6 C5 1.375 1_555 1_555
H4 C6 0.950 1_555 1_555
C7 N2 1.444 1_555 1_555
C8 N2 1.480 1_555 1_555
H5 C8 0.980 1_555 1_555
H6 C8 0.980 1_555 1_555
H7 C8 0.980 1_555 1_555
C9 N2 1.467 1_555 1_555
H8 C9 0.980 1_555 1_555
H9 C9 0.979 1_555 1_555
H10 C9 0.980 1_555 1_555
C10 N3 1.332 1_555 1_555
H11 C10 0.950 1_555 1_555
C11 C10 1.386 1_555 1_555
H12 C11 0.950 1_555 1_555
C12 C11 1.374 1_555 1_555
H13 C12 0.951 1_555 1_555
C13 C12 1.373 1_555 1_555
H14 C13 0.951 1_555 1_555
C14 N3 1.341 1_555 1_555
H15 C14 0.950 1_555 1_555
C15 N5 1.305 1_555 1_555
C16 C15 1.490 1_555 1_555
C17 C16 1.391 1_555 1_555
H16 C17 0.950 1_555 1_555
C18 C17 1.398 1_555 1_555
H17 C18 0.950 1_555 1_555
C19 C18 1.371 1_555 1_555
H18 C19 0.950 1_555 1_555
C20 C19 1.377 1_555 1_555
H19 C20 0.950 1_555 1_555
C21 N4 1.465 1_555 1_555
C22 N4 1.502 1_555 1_555
H20 C22 0.980 1_555 1_555
H21 C22 0.980 1_555 1_555
H22 C22 0.981 1_555 1_555
C23 N4 1.492 1_555 1_555
H23 C23 0.980 1_555 1_555
H24 C23 0.980 1_555 1_555
H25 C23 0.980 1_555 1_555
Cl1 O5 1.452 1_555 1_555
O6 Cl1 1.416 1_555 1_555
O7 Cl1 1.401 1_555 1_555
O8 Cl1 1.417 1_555 1_555
N6 C24 1.257 1_555 1_555
C24 H26 0.949 1_555 1_555
C25 H27 0.950 1_555 1_555
C26 C24 1.699 1_555 1_555
H28 C26 0.951 1_555 1_555
C27 N6 1.405 1_555 1_555
H29 C27 0.947 1_555 1_555
C28 C25 0.978 1_555 1_555
H30 C28 0.952 1_555 1_555
Cu2A O1 1.936 1_555 1_555
Cu3A O2A 1.941 1_555 1_555
O1A Cu1 1.915 1_555 1_555
O2A Cu1 1.933 1_555 1_555
O3A Cu3A 1.917 1_555 1_555
O4A Cu2 1.937 1_555 1_555
N1A Cu2A 1.964 1_555 1_555
N2A Cu2A 2.438 1_555 1_555
N3A Cu2A 2.006 1_555 1_555
N4A Cu3A 2.052 1_555 1_555
N5A Cu3A 1.915 1_555 1_555
C1A O3A 1.298 1_555 1_555
C2A C1A 1.488 1_555 1_555
C3A C2A 1.395 1_555 1_555
H1A C3A 0.950 1_555 1_555
C4A C3A 1.386 1_555 1_555
H2A C4A 0.950 1_555 1_555
C5A C4A 1.378 1_555 1_555
H3A C5A 0.950 1_555 1_555
C6A C5A 1.375 1_555 1_555
H4A C6A 0.950 1_555 1_555
C7A N2A 1.444 1_555 1_555
C8A N2A 1.480 1_555 1_555
H5A C8A 0.980 1_555 1_555
H6A C8A 0.980 1_555 1_555
H7A C8A 0.980 1_555 1_555
C9A N2A 1.467 1_555 1_555
H8A C9A 0.980 1_555 1_555
H9A C9A 0.979 1_555 1_555
H10A C9A 0.980 1_555 1_555
C10A N3A 1.332 1_555 1_555
H11A C10A 0.950 1_555 1_555
C11A C10A 1.386 1_555 1_555
H12A C11A 0.950 1_555 1_555
C12A C11A 1.374 1_555 1_555
H13A C12A 0.951 1_555 1_555
C13A C12A 1.373 1_555 1_555
H14A C13A 0.951 1_555 1_555
C14A N3A 1.341 1_555 1_555
H15A C14A 0.950 1_555 1_555
C15A O4A 1.294 1_555 1_555
C16A C15A 1.490 1_555 1_555
C17A C16A 1.391 1_555 1_555
H16A C17A 0.950 1_555 1_555
C18A C17A 1.398 1_555 1_555
H17A C18A 0.950 1_555 1_555
C19A C18A 1.371 1_555 1_555
H18A C19A 0.950 1_555 1_555
C20A C19A 1.377 1_555 1_555
H19A C20A 0.950 1_555 1_555
C21A N4A 1.465 1_555 1_555
C22A N4A 1.502 1_555 1_555
H20A C22A 0.980 1_555 1_555
H21A C22A 0.980 1_555 1_555
H22A C22A 0.981 1_555 1_555
C23A N4A 1.492 1_555 1_555
H23A C23A 0.980 1_555 1_555
H24A C23A 0.980 1_555 1_555
H25A C23A 0.980 1_555 1_555
Cu2 O1A 1.936 1_555 1_555
O4 Cu2A 1.937 1_555 1_555
N1 C1 1.297 1_555 1_555
C2 C7 1.415 1_555 1_555
C6 C7 1.390 1_555 1_555
C13 C14 1.373 1_555 1_555
C16 C21 1.402 1_555 1_555
C20 C21 1.400 1_555 1_555
C25 C26 1.125 1_555 1_555
C27 C28 1.447 1_555 1_555
O1A N5A 1.407 1_555 1_555
O2A N1A 1.417 1_555 1_555
N1A C1A 1.297 1_555 1_555
N5A C15A 1.305 1_555 1_555
C2A C7A 1.415 1_555 1_555
C6A C7A 1.390 1_555 1_555
C13A C14A 1.373 1_555 1_555
C16A C21A 1.402 1_555 1_555
C20A C21A 1.400 1_555 1_555
#END

data_CSD_CIF_PIWPER01
_audit_creation_date 2014-11-12
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD PIWPER01
_database_code_depnum_ccdc_archive 'CCDC 995408'
_chemical_formula_sum 'C16 H36 Li1 N3 Si3'
_chemical_formula_moiety
;
C16 H36 Li1 N3 Si3
;
_journal_coden_Cambridge 154
_journal_volume 67
_journal_year 2014
_journal_page_first 1071
_journal_name_full 'Aust.J.Chem. '
loop_
_publ_author_name
"S.M.El-Hamruni"
"S.E.Sozerli"
"J.David Smith"
"M.P.Coles"
"P.B.Hitchcock"
_chemical_name_systematic
;
((Dimethyl(3,4,7,8-tetrahydro-2H-pyrimido[1,2-a]pyrimidin-1(6H)-yl)silyl)(bis(
trimethylsilyl))methyl)-lithium
;
_cell_volume   1076.018
_exptl_crystal_colour 'colorless'
_exptl_crystal_density_diffrn 1.116
_exptl_special_details
;
P-1 polymorph

;
_exptl_crystal_description 'prism'
_diffrn_ambient_temperature 173
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.0307
_refine_ls_wR_factor_gt 0.0307
_symmetry_cell_setting triclinic
_symmetry_space_group_name_H-M 'P -1'
_symmetry_Int_Tables_number 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,-z
_cell_length_a 9.2176(2)
_cell_length_b 10.5323(3)
_cell_length_c 11.9456(3)
_cell_angle_alpha 68.393(1)
_cell_angle_beta 86.409(2)
_cell_angle_gamma 89.340(2)
_cell_formula_units_Z 2
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
Li 1.28
N 0.68
Si 1.20
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Li1 Li 0.2811(3) 0.4657(3) 0.1250(2)
Si1 Si 0.19475(4) 0.21009(4) 0.30390(3)
Si2 Si 0.50566(4) 0.22630(4) 0.18687(3)
Si3 Si 0.23952(4) 0.22220(4) 0.04124(4)
N1 N 0.24062(13) 0.29003(12) 0.40734(10)
N2 N 0.23820(14) 0.51124(12) 0.26504(11)
N3 N 0.23239(15) 0.47519(14) 0.47224(11)
C1 C 0.23641(15) 0.42895(15) 0.37867(13)
C2 C 0.27198(19) 0.20982(17) 0.53325(13)
H1 H 0.37180 0.23070 0.54820
H2 H 0.26530 0.11100 0.54840
C3 C 0.1630(2) 0.24552(18) 0.61701(14)
H3 H 0.06260 0.23200 0.59810
H4 H 0.17650 0.18670 0.70200
C4 C 0.1893(2) 0.39325(19) 0.59775(14)
H5 H 0.09940 0.43110 0.62240
H6 H 0.26650 0.39920 0.64970
C5 C 0.2664(2) 0.61686(18) 0.45358(16)
H7 H 0.34210 0.61900 0.50810
H8 H 0.17840 0.66060 0.47410
C6 C 0.3197(2) 0.69656(17) 0.32450(16)
H9 H 0.42220 0.67400 0.31040
H10 H 0.31380 0.79590 0.30700
C7 C 0.22306(18) 0.65702(15) 0.24408(14)
H11 H 0.12050 0.67640 0.26130
H12 H 0.25040 0.71210 0.15840
C8 C 0.31205(14) 0.25674(14) 0.16675(12)
C9 C -0.00204(16) 0.25325(18) 0.27867(15)
H13 H -0.01060 0.35130 0.23260
H14 H -0.05700 0.22940 0.35670
H15 H -0.04100 0.20160 0.23360
C10 C 0.19352(19) 0.02165(16) 0.39773(15)
H16 H 0.12980 0.00370 0.47090
H17 H 0.29250 -0.00730 0.42020
H18 H 0.15770 -0.02940 0.35090
C11 C 0.56794(18) 0.2417(2) 0.32807(16)
H19 H 0.52490 0.16730 0.39860
H20 H 0.53730 0.32960 0.33160
H21 H 0.67420 0.23610 0.32770
C12 C 0.57361(19) 0.05562(17) 0.19030(17)
H22 H 0.55380 0.04490 0.11460
H23 H 0.52380 -0.01740 0.25810
H24 H 0.67850 0.05050 0.20010
C13 C 0.62562(17) 0.35561(16) 0.06298(15)
H25 H 0.616(2) 0.445(2) 0.0648(17)
H26 H 0.599(2) 0.358(2) -0.0134(19)
H27 H 0.725(2) 0.331(2) 0.0716(17)
C14 C 0.1704(2) 0.04249(19) 0.07861(18)
H28 H 0.08900 0.02310 0.13960
H29 H 0.24870 -0.02210 0.11010
H30 H 0.13750 0.03310 0.00560
C15 C 0.37627(19) 0.25149(18) -0.09068(14)
H31 H 0.46260 0.19650 -0.06290
H32 H 0.40410 0.34840 -0.12580
H33 H 0.33300 0.22480 -0.15180
C16 C 0.0851(2) 0.3373(2) -0.03064(17)
H34 H 0.11740 0.43290 -0.05880
H35 H 0.00260 0.32250 0.02890
H36 H 0.05520 0.31620 -0.09920
Li1A Li 0.7189(3) 0.5343(3) -0.1250(2)
Si1A Si 0.80525(4) 0.78991(4) -0.30390(3)
Si2A Si 0.49434(4) 0.77370(4) -0.18687(3)
Si3A Si 0.76048(4) 0.77780(4) -0.04124(4)
N1A N 0.75938(13) 0.70997(12) -0.40734(10)
N2A N 0.76180(14) 0.48876(12) -0.26504(11)
N3A N 0.76761(15) 0.52481(14) -0.47224(11)
C1A C 0.76359(15) 0.57105(15) -0.37867(13)
C2A C 0.72802(19) 0.79018(17) -0.53325(13)
H1A H 0.62820 0.76930 -0.54820
H2A H 0.73470 0.88900 -0.54840
C3A C 0.8370(2) 0.75448(18) -0.61701(14)
H3A H 0.93740 0.76800 -0.59810
H4A H 0.82350 0.81330 -0.70200
C4A C 0.8107(2) 0.60675(19) -0.59775(14)
H5A H 0.90060 0.56890 -0.62240
H6A H 0.73350 0.60080 -0.64970
C5A C 0.7336(2) 0.38314(18) -0.45358(16)
H7A H 0.65790 0.38100 -0.50810
H8A H 0.82160 0.33940 -0.47410
C6A C 0.6803(2) 0.30344(17) -0.32450(16)
H9A H 0.57780 0.32600 -0.31040
H10A H 0.68620 0.20410 -0.30700
C7A C 0.77694(18) 0.34298(15) -0.24408(14)
H11A H 0.87950 0.32360 -0.26130
H12A H 0.74960 0.28790 -0.15840
C8A C 0.68795(14) 0.74326(14) -0.16675(12)
C9A C 1.00204(16) 0.74675(18) -0.27867(15)
H13A H 1.01060 0.64870 -0.23260
H14A H 1.05700 0.77060 -0.35670
H15A H 1.04100 0.79840 -0.23360
C10A C 0.80648(19) 0.97835(16) -0.39773(15)
H16A H 0.87020 0.99630 -0.47090
H17A H 0.70750 1.00730 -0.42020
H18A H 0.84230 1.02940 -0.35090
C11A C 0.43206(18) 0.7583(2) -0.32807(16)
H19A H 0.47510 0.83270 -0.39860
H20A H 0.46270 0.67040 -0.33160
H21A H 0.32580 0.76390 -0.32770
C12A C 0.42639(19) 0.94438(17) -0.19030(17)
H22A H 0.44620 0.95510 -0.11460
H23A H 0.47620 1.01740 -0.25810
H24A H 0.32150 0.94950 -0.20010
C13A C 0.37438(17) 0.64439(16) -0.06298(15)
H25A H 0.384(2) 0.555(2) -0.0648(17)
H26A H 0.401(2) 0.642(2) 0.0134(19)
H27A H 0.275(2) 0.669(2) -0.0716(17)
C14A C 0.8296(2) 0.95751(19) -0.07861(18)
H28A H 0.91100 0.97690 -0.13960
H29A H 0.75130 1.02210 -0.11010
H30A H 0.86250 0.96690 -0.00560
C15A C 0.62373(19) 0.74851(18) 0.09068(14)
H31A H 0.53740 0.80350 0.06290
H32A H 0.59590 0.65160 0.12580
H33A H 0.66700 0.77520 0.15180
C16A C 0.9149(2) 0.6627(2) 0.03064(17)
H34A H 0.88260 0.56710 0.05880
H35A H 0.99740 0.67750 -0.02890
H36A H 0.94480 0.68380 0.09920
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Li1 N2 1.921 1_555 1_555
Si1 N1 1.804 1_555 1_555
Si2 C8 1.825 1_555 1_555
Si3 C8 1.833 1_555 1_555
N1 C1 1.375 1_555 1_555
N2 C1 1.313 1_555 1_555
N3 C1 1.372 1_555 1_555
C2 N1 1.474 1_555 1_555
H1 C2 0.990 1_555 1_555
H2 C2 0.991 1_555 1_555
C3 C2 1.515 1_555 1_555
H3 C3 0.990 1_555 1_555
H4 C3 0.990 1_555 1_555
C4 N3 1.460 1_555 1_555
H5 C4 0.990 1_555 1_555
H6 C4 0.990 1_555 1_555
C5 N3 1.460 1_555 1_555
H7 C5 0.990 1_555 1_555
H8 C5 0.990 1_555 1_555
C6 C5 1.512 1_555 1_555
H9 C6 0.991 1_555 1_555
H10 C6 0.990 1_555 1_555
C7 N2 1.468 1_555 1_555
H11 C7 0.990 1_555 1_555
H12 C7 0.991 1_555 1_555
C8 Li1 2.090 1_555 1_555
C9 Si1 1.881 1_555 1_555
H13 C9 0.980 1_555 1_555
H14 C9 0.980 1_555 1_555
H15 C9 0.979 1_555 1_555
C10 Si1 1.886 1_555 1_555
H16 C10 0.980 1_555 1_555
H17 C10 0.981 1_555 1_555
H18 C10 0.980 1_555 1_555
C11 Si2 1.878 1_555 1_555
H19 C11 0.980 1_555 1_555
H20 C11 0.980 1_555 1_555
H21 C11 0.980 1_555 1_555
C12 Si2 1.884 1_555 1_555
H22 C12 0.980 1_555 1_555
H23 C12 0.980 1_555 1_555
H24 C12 0.980 1_555 1_555
C13 Si2 1.901 1_555 1_555
H25 C13 0.953 1_555 1_555
H26 C13 0.951 1_555 1_555
H27 C13 0.951 1_555 1_555
C14 Si3 1.886 1_555 1_555
H28 C14 0.980 1_555 1_555
H29 C14 0.980 1_555 1_555
H30 C14 0.980 1_555 1_555
C15 Si3 1.889 1_555 1_555
H31 C15 0.980 1_555 1_555
H32 C15 0.980 1_555 1_555
H33 C15 0.981 1_555 1_555
C16 Si3 1.892 1_555 1_555
H34 C16 0.980 1_555 1_555
H35 C16 0.981 1_555 1_555
H36 C16 0.980 1_555 1_555
Li1A N2A 1.921 1_555 1_555
Si1A N1A 1.804 1_555 1_555
Si2A C8A 1.825 1_555 1_555
Si3A C8A 1.833 1_555 1_555
N1A C1A 1.375 1_555 1_555
N2A C1A 1.313 1_555 1_555
N3A C1A 1.372 1_555 1_555
C2A N1A 1.474 1_555 1_555
H1A C2A 0.990 1_555 1_555
H2A C2A 0.991 1_555 1_555
C3A C2A 1.515 1_555 1_555
H3A C3A 0.990 1_555 1_555
H4A C3A 0.990 1_555 1_555
C4A N3A 1.460 1_555 1_555
H5A C4A 0.990 1_555 1_555
H6A C4A 0.990 1_555 1_555
C5A N3A 1.460 1_555 1_555
H7A C5A 0.990 1_555 1_555
H8A C5A 0.990 1_555 1_555
C6A C5A 1.512 1_555 1_555
H9A C6A 0.991 1_555 1_555
H10A C6A 0.990 1_555 1_555
C7A N2A 1.468 1_555 1_555
H11A C7A 0.990 1_555 1_555
H12A C7A 0.991 1_555 1_555
C8A Li1A 2.090 1_555 1_555
C9A Si1A 1.881 1_555 1_555
H13A C9A 0.980 1_555 1_555
H14A C9A 0.980 1_555 1_555
H15A C9A 0.979 1_555 1_555
C10A Si1A 1.886 1_555 1_555
H16A C10A 0.980 1_555 1_555
H17A C10A 0.981 1_555 1_555
H18A C10A 0.980 1_555 1_555
C11A Si2A 1.878 1_555 1_555
H19A C11A 0.980 1_555 1_555
H20A C11A 0.980 1_555 1_555
H21A C11A 0.980 1_555 1_555
C12A Si2A 1.884 1_555 1_555
H22A C12A 0.980 1_555 1_555
H23A C12A 0.980 1_555 1_555
H24A C12A 0.980 1_555 1_555
C13A Si2A 1.901 1_555 1_555
H25A C13A 0.953 1_555 1_555
H26A C13A 0.951 1_555 1_555
H27A C13A 0.951 1_555 1_555
C14A Si3A 1.886 1_555 1_555
H28A C14A 0.980 1_555 1_555
H29A C14A 0.980 1_555 1_555
H30A C14A 0.980 1_555 1_555
C15A Si3A 1.889 1_555 1_555
H31A C15A 0.980 1_555 1_555
H32A C15A 0.980 1_555 1_555
H33A C15A 0.981 1_555 1_555
C16A Si3A 1.892 1_555 1_555
H34A C16A 0.980 1_555 1_555
H35A C16A 0.981 1_555 1_555
H36A C16A 0.980 1_555 1_555
Si1 C8 1.814 1_555 1_555
C3 C4 1.507 1_555 1_555
C6 C7 1.517 1_555 1_555
Si1A C8A 1.814 1_555 1_555
C3A C4A 1.507 1_555 1_555
C6A C7A 1.517 1_555 1_555
#END

data_CSD_CIF_PRYNPT
_audit_creation_date 1976-05-27
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD PRYNPT
_chemical_formula_sum 'C45 H38 P2 Pt1'
_chemical_formula_moiety
;
C45 H38 P2 Pt1
;
_journal_coden_Cambridge 36
_journal_volume 99
_journal_year 1975
_journal_page_first 315
_journal_name_full 'J.Organomet.Chem. '
loop_
_publ_author_name
"B.W.Davies"
"N.C.Payne"
_chemical_name_systematic
;
bis(Triphenylphosphine)-(η²-1-phenylpropyne) platinum(0)
;
_cell_volume   1875.040
_exptl_crystal_density_diffrn 1.48
_exptl_special_details
;
X-COORD. OF H16 (H1C6) GIVEN AS -.055 IN TABLE 4 SHOULD BE POSITIVE

;
_diffrn_ambient_temperature ?
_diffrn_special_details
;
The study was carried out at room temperature,in the range 283-303K

;
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.042
_refine_ls_wR_factor_gt 0.042
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 21'
_symmetry_Int_Tables_number 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,1/2+y,-z
_cell_length_a 14.840(4)
_cell_length_b 9.558(3)
_cell_length_c 13.553(4)
_cell_angle_alpha 90
_cell_angle_beta 102.74(2)
_cell_angle_gamma 90
_cell_formula_units_Z 2
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
P 1.05
Pt 1.50
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C 0.03010 -0.05850 -0.00080
C2 C 0.01080 0.04160 0.25630
C3 C -0.06640 0.12650 0.25030
C4 C -0.15460 0.07090 0.21700
C5 C -0.16550 -0.06960 0.18980
C6 C -0.08830 -0.15450 0.19580
C7 C -0.00010 -0.09890 0.22900
C8 C 0.12150 0.00810 0.03890
C9 C 0.11470 0.28370 0.33670
C10 C 0.11280 0.31580 0.43640
C11 C 0.10340 0.45420 0.46450
C12 C 0.09580 0.56050 0.39290
C13 C 0.09770 0.52840 0.29310
C14 C 0.10710 0.39000 0.26500
C15 C 0.19520 0.04510 0.01200
C16 C 0.17510 0.00250 0.40310
C17 C 0.26540 -0.04670 0.41910
C18 C 0.30160 -0.12780 0.50390
C19 C 0.24740 -0.15960 0.57270
C20 C 0.15700 -0.11040 0.55670
C21 C 0.12090 -0.02930 0.47190
C22 C 0.38430 0.24790 0.35500
C23 C 0.45820 0.16630 0.40480
C24 C 0.48870 0.17620 0.50930
C25 C 0.44540 0.26770 0.56400
C26 C 0.37150 0.34930 0.51430
C27 C 0.34100 0.33940 0.40980
C28 C 0.43870 0.17640 0.17520
C29 C 0.44030 0.03140 0.16590
C30 C 0.50880 -0.03250 0.12620
C31 C 0.57570 0.04870 0.09570
C32 C 0.57410 0.19370 0.10500
C33 C 0.50560 0.25760 0.14470
C34 C 0.32350 0.41450 0.17770
C35 C 0.37730 0.52210 0.22950
C36 C 0.36060 0.66000 0.19770
C37 C 0.29010 0.69040 0.11410
C38 C 0.23630 0.58280 0.06240
C39 C 0.25300 0.44490 0.09410
C40 C 0.23300 0.04580 -0.07900
C41 C 0.18550 -0.02820 -0.16290
C42 C 0.21750 -0.02790 -0.25210
C43 C 0.29700 0.04660 -0.25730
C44 C 0.34450 0.12060 -0.17330
C45 C 0.31250 0.12030 -0.08420
H1 H -0.05800 0.22700 0.27000
H2 H -0.21000 0.13200 0.21300
H3 H -0.22900 -0.10900 0.16500
H4 H -0.09600 -0.25500 0.17600
H5 H 0.05500 -0.16000 0.23300
H6 H 0.11800 0.24000 0.48800
H7 H 0.10100 0.47700 0.53600
H8 H 0.08800 0.66000 0.41300
H9 H 0.09200 0.60500 0.24100
H10 H 0.10900 0.36700 0.19300
H11 H 0.30400 -0.02400 0.37000
H12 H 0.36600 -0.16300 0.51500
H13 H 0.27300 -0.21700 0.63400
H14 H 0.11800 -0.13300 0.60600
H15 H 0.05600 0.00600 0.46100
H16 H 0.48900 0.09900 0.36600
H17 H 0.54100 0.11600 0.54500
H18 H 0.46700 0.27500 0.63900
H19 H 0.34100 0.41600 0.55300
H20 H 0.28900 0.39900 0.37400
H21 H 0.39400 -0.02700 0.19100
H22 H 0.51300 -0.13800 0.12500
H23 H 0.62600 0.00100 0.07000
H24 H 0.62100 0.25100 0.08000
H25 H 0.50200 0.36100 0.14500
H26 H 0.42900 0.50000 0.28900
H27 H 0.40000 0.73700 0.23400
H28 H 0.27900 0.78900 0.09100
H29 H 0.18600 0.60500 0.00200
H30 H 0.21500 0.36800 0.05700
H31 H 0.12800 -0.08000 -0.16000
H32 H 0.18300 -0.08000 -0.31300
H33 H 0.32000 0.04700 -0.32100
H34 H 0.40200 0.17300 -0.17700
H35 H 0.34700 0.17300 -0.02400
Pt1 Pt 0.20381 0.10000 0.15954
P1 P 0.13040 0.10650 0.29030
P2 P 0.33560 0.22840 0.21860
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
C1 C8 1.487 1_555 1_555
C2 C3 1.392 1_555 1_555
C3 C4 1.392 1_555 1_555
C4 C5 1.393 1_555 1_555
C5 C6 1.392 1_555 1_555
C6 C7 1.392 1_555 1_555
C7 C2 1.393 1_555 1_555
C8 C15 1.277 1_555 1_555
C9 C10 1.392 1_555 1_555
C10 C11 1.392 1_555 1_555
C11 C12 1.392 1_555 1_555
C12 C13 1.393 1_555 1_555
C13 C14 1.392 1_555 1_555
C14 C9 1.393 1_555 1_555
C15 C40 1.463 1_555 1_555
C16 C17 1.391 1_555 1_555
C17 C18 1.392 1_555 1_555
C18 C19 1.393 1_555 1_555
C19 C20 1.393 1_555 1_555
C20 C21 1.392 1_555 1_555
C21 C16 1.393 1_555 1_555
C22 C23 1.393 1_555 1_555
C23 C24 1.392 1_555 1_555
C24 C25 1.392 1_555 1_555
C25 C26 1.392 1_555 1_555
C26 C27 1.392 1_555 1_555
C27 C22 1.393 1_555 1_555
C28 C29 1.392 1_555 1_555
C29 C30 1.392 1_555 1_555
C30 C31 1.393 1_555 1_555
C31 C32 1.392 1_555 1_555
C32 C33 1.392 1_555 1_555
C33 C28 1.393 1_555 1_555
C34 C35 1.393 1_555 1_555
C35 C36 1.392 1_555 1_555
C36 C37 1.393 1_555 1_555
C37 C38 1.393 1_555 1_555
C38 C39 1.392 1_555 1_555
C39 C34 1.393 1_555 1_555
C40 C41 1.392 1_555 1_555
C41 C42 1.393 1_555 1_555
C42 C43 1.393 1_555 1_555
C43 C44 1.393 1_555 1_555
C44 C45 1.392 1_555 1_555
C45 C40 1.393 1_555 1_555
H1 C3 0.997 1_555 1_555
H2 C4 1.000 1_555 1_555
H3 C5 1.002 1_555 1_555
H4 C6 0.997 1_555 1_555
H5 C7 0.997 1_555 1_555
H6 C10 0.998 1_555 1_555
H7 C11 1.002 1_555 1_555
H8 C12 1.003 1_555 1_555
H9 C13 1.008 1_555 1_555
H10 C14 1.007 1_555 1_555
H11 C17 0.993 1_555 1_555
H12 C18 0.993 1_555 1_555
H13 C19 0.998 1_555 1_555
H14 C20 0.999 1_555 1_555
H15 C21 1.000 1_555 1_555
H16 C23 1.003 1_555 1_555
H17 C24 1.001 1_555 1_555
H18 C25 0.999 1_555 1_555
H19 C26 0.996 1_555 1_555
H20 C27 0.995 1_555 1_555
H21 C29 1.001 1_555 1_555
H22 C30 1.011 1_555 1_555
H23 C31 1.001 1_555 1_555
H24 C32 1.002 1_555 1_555
H25 C33 0.990 1_555 1_555
H26 C35 1.005 1_555 1_555
H27 C36 0.999 1_555 1_555
H28 C37 0.995 1_555 1_555
H29 C38 1.001 1_555 1_555
H30 C39 0.993 1_555 1_555
H31 C41 0.995 1_555 1_555
H32 C42 1.002 1_555 1_555
H33 C43 0.996 1_555 1_555
H34 C44 1.000 1_555 1_555
H35 C45 0.999 1_555 1_555
Pt1 C8 2.014 1_555 1_555
P1 C2 1.840 1_555 1_555
P2 C22 1.840 1_555 1_555
C9 P1 1.839 1_555 1_555
C15 Pt1 2.044 1_555 1_555
C16 P1 1.822 1_555 1_555
C28 P2 1.825 1_555 1_555
C34 P2 1.860 1_555 1_555
Pt1 P1 2.277 1_555 1_555
Pt1 P2 2.298 1_555 1_555
#END

data_CSD_CIF_PUDVUH
_audit_creation_date 2015-03-19
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD PUDVUH
_database_code_depnum_ccdc_archive 'CCDC 1018870'
_chemical_formula_sum 'C14.5 H11 N2 O6.5 Re1'
_chemical_formula_moiety
;
C14 H9 N2 O6 Re1,0.5(C1 H4 O1)
;
_journal_coden_Cambridge 9
_journal_volume 54
_journal_year 2015
_journal_page_first 1528
_journal_name_full 'Inorg.Chem. '
loop_
_publ_author_name
"T.R.Hayes"
"P.A.Lyon"
"C.L.Barnes"
"S.Trabue"
"P.D.Benny"
_chemical_name_systematic
;
tricarbonyl-(pyridine-2-carboxylato)-(pyridin-4-ol)-rhenium methanol solvate
;
_cell_volume    795.683
_exptl_crystal_colour 'yellow'
_exptl_crystal_density_diffrn 2.101
_exptl_crystal_description 'Block'
_diffrn_ambient_temperature 100
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.0172
_refine_ls_wR_factor_gt 0.0172
_symmetry_cell_setting triclinic
_symmetry_space_group_name_H-M 'P -1'
_symmetry_Int_Tables_number 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,-z
_cell_length_a 7.5221(8)
_cell_length_b 7.8492(9)
_cell_length_c 13.7338(15)
_cell_angle_alpha 97.731(1)
_cell_angle_beta 97.263(1)
_cell_angle_gamma 92.335(1)
_cell_formula_units_Z 2
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
N 0.68
O 0.68
Re 1.51
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Re1 Re 0.41570(2) 0.24649(2) 0.15494(2)
O1 O 0.5345(3) 0.4888(3) 0.23410(15)
O2 O 0.4805(3) 0.7603(3) 0.29078(16)
O3 O 0.1940(3) -0.0793(3) 0.05292(18)
O4 O 0.4862(3) 0.3043(3) -0.05400(16)
O5 O 0.7560(3) 0.0427(3) 0.17904(19)
O6 O 0.2399(3) 0.1305(4) 0.58165(18)
H1 H 0.330(8) 0.170(8) 0.631(5)
N1 N 0.1961(3) 0.4171(3) 0.15525(18)
N2 N 0.3525(3) 0.2121(3) 0.30358(18)
C1 C 0.4329(4) 0.6134(4) 0.2473(2)
C2 C 0.2371(4) 0.5761(4) 0.2056(2)
C3 C 0.1105(5) 0.6959(4) 0.2190(3)
H2 H 0.14340 0.80610 0.25620
C4 C -0.0657(5) 0.6528(5) 0.1773(4)
H3 H -0.15610 0.73240 0.18610
C5 C -0.1075(4) 0.4926(4) 0.1228(3)
H4 H -0.22690 0.46160 0.09210
C6 C 0.0250(4) 0.3769(4) 0.1129(2)
H5 H -0.00500 0.26640 0.07550
C7 C 0.2814(4) 0.0422(4) 0.0921(2)
C8 C 0.4621(4) 0.2847(4) 0.0249(2)
C9 C 0.6274(4) 0.1173(4) 0.1696(2)
C10 C 0.1891(4) 0.1544(4) 0.3195(2)
H6 H 0.09680 0.13330 0.26470
C11 C 0.1482(4) 0.1244(4) 0.4108(2)
H7 H 0.03100 0.08250 0.41800
C12 C 0.2811(4) 0.1562(4) 0.4924(2)
C13 C 0.4518(4) 0.2149(5) 0.4769(2)
H8 H 0.54620 0.23730 0.53070
C14 C 0.4817(4) 0.2400(5) 0.3831(2)
H9 H 0.59870 0.27880 0.37350
C15 C 0.9731(19) 0.5251(18) 0.4258(10)
H10 H 0.96670 0.64520 0.41400
H11 H 1.09910 0.49660 0.43630
H12 H 0.91660 0.50950 0.48480
O7 O 0.880(1) 0.4130(9) 0.3408(5)
H13 H 0.79000 0.46090 0.31680
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Re1 O1 2.158 1_555 1_555
O1 C1 1.273 1_555 1_555
O2 C1 1.242 1_555 1_555
O3 C7 1.163 1_555 1_555
O4 C8 1.150 1_555 1_555
O5 C9 1.153 1_555 1_555
O6 H1 0.908 1_555 1_555
N1 Re1 2.169 1_555 1_555
N2 Re1 2.202 1_555 1_555
C1 C2 1.513 1_555 1_555
C2 N1 1.347 1_555 1_555
C3 C2 1.377 1_555 1_555
H2 C3 0.950 1_555 1_555
C4 C3 1.385 1_555 1_555
H3 C4 0.950 1_555 1_555
C5 C4 1.377 1_555 1_555
H4 C5 0.950 1_555 1_555
C6 N1 1.350 1_555 1_555
H5 C6 0.950 1_555 1_555
C7 Re1 1.900 1_555 1_555
C8 Re1 1.922 1_555 1_555
C9 Re1 1.926 1_555 1_555
C10 N2 1.346 1_555 1_555
H6 C10 0.949 1_555 1_555
C11 C10 1.376 1_555 1_555
H7 C11 0.950 1_555 1_555
C12 O6 1.340 1_555 1_555
C13 C12 1.398 1_555 1_555
H8 C13 0.950 1_555 1_555
C14 N2 1.355 1_555 1_555
H9 C14 0.950 1_555 1_555
C15 H10 0.980 1_555 1_555
H11 C15 0.980 1_555 1_555
H12 C15 0.981 1_555 1_555
O7 C15 1.447 1_555 1_555
H13 O7 0.840 1_555 1_555
C5 C6 1.383 1_555 1_555
C11 C12 1.392 1_555 1_555
C13 C14 1.374 1_555 1_555
#END

data_CSD_CIF_PUMMEP
_audit_creation_date 1999-01-07
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD PUMMEP
_chemical_formula_sum 'C26 H46 Cl1 Ir1 O1 P2'
_chemical_formula_moiety
;
C26 H46 Cl1 Ir1 O1 P2
;
_journal_coden_Cambridge 579
_journal_volume 17
_journal_year 1998
_journal_page_first 2003
_journal_name_full 'Organometallics '
loop_
_publ_author_name
"S.Nemeh"
"R.J.Flesher"
"K.Gierling"
"C.Maichle-Mossmer"
"H.A.Mayer"
"W.C.Kaska"
_chemical_name_systematic
;
Carbonyl-chloro-hydrido-(2,7-bis(di-t-butylphosphinomethyl)-2,4,6-cycloheptatr
ienyl)-iridium
;
_cell_volume   2805.575
_exptl_crystal_colour 'off-white'
_exptl_crystal_density_diffrn 1.568
_exptl_special_details
;
Structure is polymeric via the t-butyl groups

;
_diffrn_ambient_temperature 197.15
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.043
_refine_ls_wR_factor_gt 0.043
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'C c'
_symmetry_Int_Tables_number 9
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 x,-y,1/2+z
3 1/2+x,1/2+y,z
4 1/2+x,1/2-y,1/2+z
_cell_length_a 11.730(3)
_cell_length_b 16.910(4)
_cell_length_c 14.922(4)
_cell_angle_alpha 90
_cell_angle_beta 108.58(2)
_cell_angle_gamma 90
_cell_formula_units_Z 4
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.64
H 0.23
Cl 0.99
Ir 1.32
O 0.68
P 1.05
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Ir1 Ir 0.50000 0.39743(2) 0.50000
Cl1 Cl 0.6114(3) 0.2889(2) 0.6009(2)
P1 P 0.3239(2) 0.3322(2) 0.4083(2)
P2 P 0.6584(2) 0.4877(2) 0.5098(2)
O1 O 0.408(1) 0.4608(8) 0.6478(6)
C1 C 0.342(1) 0.3344(8) 0.2896(7)
C2 C 0.4677(9) 0.3178(6) 0.2973(6)
C3 C 0.493(1) 0.2700(8) 0.2344(8)
C4 C 0.613(1) 0.2515(8) 0.2318(7)
C5 C 0.711(1) 0.3015(9) 0.2573(7)
C6 C 0.715(1) 0.3804(9) 0.2981(7)
C7 C 0.6451(8) 0.4060(7) 0.3487(6)
C8 C 0.666(1) 0.4880(8) 0.3886(7)
C9 C 0.5683(8) 0.3512(6) 0.3849(6)
C10 C 0.449(1) 0.4350(8) 0.5923(7)
C11 C 0.303(1) 0.2257(6) 0.4371(7)
C12 C 0.180(1) 0.3864(8) 0.3913(9)
C13 C 0.814(1) 0.4703(9) 0.595(1)
C14 C 0.623(1) 0.5948(7) 0.5292(7)
C15 C 0.410(1) 0.1797(7) 0.4200(8)
C16 C 0.186(1) 0.1904(8) 0.3723(9)
C17 C 0.313(1) 0.2184(8) 0.5403(9)
C18 C 0.158(1) 0.3833(8) 0.4542(9)
C19 C 0.083(1) 0.370(1) 0.298(1)
C20 C 0.206(1) 0.4693(9) 0.394(2)
C21 C 0.910(1) 0.520(1) 0.587(1)
C22 C 0.817(1) 0.444(1) 0.6873(9)
C23 C 0.873(1) 0.379(1) 0.522(1)
C24 C 0.490(1) 0.6113(7) 0.4732(9)
C25 C 0.702(1) 0.6510(8) 0.496(1)
C26 C 0.642(2) 0.607(1) 0.6347(9)
H1 H 0.90730 0.56950 0.61770
H2 H 0.98490 0.49540 0.61690
H3 H 0.90020 0.52940 0.52260
H4 H 0.79070 0.48610 0.71980
H5 H 0.76240 0.40060 0.68170
H6 H 0.89490 0.42830 0.72390
H7 H 0.86490 0.40290 0.46220
H8 H 0.94650 0.36730 0.55670
H9 H 0.81410 0.33960 0.51450
H10 H 0.43980 0.57690 0.49360
H11 H 0.47150 0.66480 0.48370
H12 H 0.47720 0.60380 0.40760
H13? H 0.78550 0.64100 0.52950
H14? H 0.69040 0.64340 0.42970
H15 H 0.68470 0.70440 0.50580
H16 H 0.72270 0.59680 0.67060
H17 H 0.62180 0.66010 0.64560
H18 H 0.59030 0.57200 0.65470
H19 H 0.40590 0.18380 0.35550
H20 H 0.48490 0.20150 0.45860
H21 H 0.40720 0.12540 0.43600
H22 H 0.18180 0.19590 0.30780
H23 H 0.18120 0.13560 0.38600
H24 H 0.11830 0.21680 0.38140
H25 H 0.24810 0.24590 0.55210
H26 H 0.30920 0.16400 0.55630
H27 H 0.38690 0.24020 0.57880
H28 H 0.13510 0.32550 0.46180
H29 H 0.22020 0.39430 0.50950
H30 H 0.08730 0.41170 0.45160
H31 H 0.06270 0.31600 0.29180
H32 H 0.01320 0.40090 0.29270
H33 H 0.11210 0.38500 0.24650
H34 H 0.23060 0.48340 0.34190
H35 H 0.13700 0.49880 0.39360
H36 H 0.27000 0.48140 0.45150
H37 H 0.77130 0.41710 0.28790
H38 H 0.78290 0.28320 0.24720
H39 H 0.62620 0.19990 0.21140
H40 H 0.42610 0.24650 0.18690
H41 H 0.74250 0.50640 0.38930
H42 H 0.60530 0.52270 0.35060
H43 H 0.31930 0.38560 0.26190
H44 H 0.29020 0.29590 0.25000
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Ir1 Cl1 2.468 1_555 1_555
P1 Ir1 2.357 1_555 1_555
P2 Ir1 2.373 1_555 1_555
O1 C10 1.167 1_555 1_555
C1 P1 1.850 1_555 1_555
C2 C1 1.469 1_555 1_555
C3 C2 1.342 1_555 1_555
C4 C3 1.454 1_555 1_555
C5 C4 1.379 1_555 1_555
C6 C5 1.461 1_555 1_555
C7 C6 1.351 1_555 1_555
C8 P2 1.839 1_555 1_555
C9 Ir1 2.254 1_555 1_555
C10 Ir1 1.784 1_555 1_555
C11 P1 1.886 1_555 1_555
C12 P1 1.866 1_555 1_555
C13 P2 1.886 1_555 1_555
C14 P2 1.901 1_555 1_555
C15 C11 1.565 1_555 1_555
C16 C11 1.526 1_555 1_555
C17 C11 1.512 1_555 1_555
C18 C12 1.051 1_555 1_555
C19 C12 1.517 1_555 1_555
C20 C12 1.432 1_555 1_555
C21 C13 1.440 1_555 1_555
C22 C13 1.437 1_555 1_555
C23 C13 2.128 1_555 1_555
C24 C14 1.542 1_555 1_555
C25 C14 1.517 1_555 1_555
C26 C14 1.532 1_555 1_555
H1 C21 0.960 1_555 1_555
H2 C21 0.946 1_555 1_555
H3 C21 0.944 1_555 1_555
H4 C22 0.966 1_555 1_555
H5 C22 0.960 1_555 1_555
H6 C22 0.941 1_555 1_555
H7 C23 0.956 1_555 1_555
H8 C23 0.875 1_555 1_555
H9 C23 0.940 1_555 1_555
H10 C24 0.944 1_555 1_555
H11 C24 0.955 1_555 1_555
H12 C24 0.950 1_555 1_555
H15 C25 0.947 1_555 1_555
H16 C26 0.943 1_555 1_555
H17 C26 0.956 1_555 1_555
H18 C26 0.960 1_555 1_555
H19 C15 0.951 1_555 1_555
H20 C15 0.958 1_555 1_555
H21 C15 0.952 1_555 1_555
H22 C16 0.952 1_555 1_555
H23 C16 0.954 1_555 1_555
H24 C16 0.958 1_555 1_555
H25 C17 0.955 1_555 1_555
H26 C17 0.955 1_555 1_555
H27 C17 0.949 1_555 1_555
H28 C18 1.029 1_555 1_555
H29 C18 0.930 1_555 1_555
H30 C18 0.948 1_555 1_555
H31 C19 0.941 1_555 1_555
H32 C19 0.953 1_555 1_555
H33 C19 0.969 1_555 1_555
H34 C20 0.942 1_555 1_555
H35 C20 0.949 1_555 1_555
H36 C20 0.965 1_555 1_555
H37 C6 0.953 1_555 1_555
H38 C5 0.954 1_555 1_555
H39 C4 0.953 1_555 1_555
H40 C3 0.960 1_555 1_555
H41 C8 0.947 1_555 1_555
H42 C8 0.957 1_555 1_555
H43 C1 0.960 1_555 1_555
H44 C1 0.956 1_555 1_555
C2 C9 1.561 1_555 1_555
C7 C8 1.498 1_555 1_555
C7 C9 1.507 1_555 1_555
#END

data_CSD_CIF_PUWJEY
_audit_creation_date 2015-12-15
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD PUWJEY
_database_code_depnum_ccdc_archive 'CCDC 1434854'
_chemical_formula_sum 'C21 H50 N3 Na1 Zn1'
_chemical_formula_moiety
;
C21 H50 N3 Na1 Zn1
;
_journal_coden_Cambridge 222
_journal_volume 45
_journal_year 2016
_journal_page_first 6222
_journal_name_full 'Dalton Trans. '
loop_
_publ_author_name
"J.Francos"
"A.R.Kennedy"
"C.T.O'Hara"
_chemical_name_systematic
;
(μ-butylidene)-(N-(2-(dimethylamino)ethyl)-N,N',N'-trimethylethane-1,2-diamin
e)-di-t-butyl-sodium-zinc
;
_cell_volume   2661.331
_exptl_crystal_colour 'colorless'
_exptl_crystal_density_diffrn 1.081
_exptl_special_details
;
Air-sensitive, Moisture-sensitive, Oxygen-sensitive

;
_diffrn_ambient_temperature 123
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.0493
_refine_ls_wR_factor_gt 0.0493
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 21/n'
_symmetry_Int_Tables_number 14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2-x,1/2+y,1/2-z
3 -x,-y,-z
4 -1/2+x,-1/2-y,-1/2+z
_cell_length_a 8.9544(4)
_cell_length_b 17.3198(6)
_cell_length_c 17.1909(6)
_cell_angle_alpha 90
_cell_angle_beta 93.431(4)
_cell_angle_gamma 90
_cell_formula_units_Z 4
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
N 0.68
Na 1.66
Zn 1.22
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Zn1 Zn 0.92494(3) 0.494529(16) 0.209014(17)
C1 C 0.9517(5) 0.63311(19) 0.1088(2)
H1 H 0.925(4) 0.599(2) 0.063(2)
H2 H 0.917(4) 0.682(2) 0.092(2)
H3 H 1.059(4) 0.636(2) 0.124(2)
C2 C 0.8679(3) 0.60582(15) 0.17776(16)
C3 C 0.8941(4) 0.66395(16) 0.24286(18)
H4 H 1.00100 0.66610 0.25850
H5 H 0.83800 0.64840 0.28750
H6 H 0.86010 0.71500 0.22470
C4 C 0.7019(4) 0.6063(2) 0.1524(2)
H7 H 0.64350 0.59280 0.19690
H8 H 0.68250 0.56860 0.11060
H9 H 0.67300 0.65790 0.13360
C5 C 1.0144(3) 0.42387(14) 0.12738(16)
H10 H 1.00840 0.37010 0.14640
H11 H 0.94920 0.42730 0.07890
C6 C 1.1735(4) 0.4380(2) 0.10606(19)
H12 H 1.17860 0.48900 0.08030
H13 H 1.20100 0.39830 0.06800
C7 C 1.2889(4) 0.4362(2) 0.1765(2)
H14 H 1.27410 0.38820 0.20630
H15 H 1.39050 0.43430 0.15690
C8 C 1.2805(4) 0.5028(2) 0.2300(2)
H16 H 1.28300 0.55100 0.20010
H17 H 1.36580 0.50150 0.26840
H18 H 1.18710 0.50020 0.25680
C9 C 0.8663(3) 0.44893(16) 0.31342(16)
C10 C 0.9468(4) 0.48996(16) 0.38238(17)
H19 H 0.92160 0.54500 0.38070
H20 H 1.05510 0.48370 0.37960
H21 H 0.91540 0.46750 0.43110
C11 C 0.6985(4) 0.4583(2) 0.3200(2)
H22 H 0.64490 0.42990 0.27770
H23 H 0.67220 0.51310 0.31630
H24 H 0.67050 0.43790 0.37030
C12 C 0.9028(4) 0.36296(16) 0.32011(18)
H25 H 0.86890 0.34300 0.36940
H26 H 1.01110 0.35560 0.31870
H27 H 0.85190 0.33520 0.27650
Na1 Na 1.04433(12) 0.69804(6) -0.02735(6)
N1 N 0.9124(3) 0.80346(14) -0.09985(16)
N2 N 1.1515(3) 0.81852(14) 0.02778(16)
N3 N 1.3152(3) 0.67767(13) -0.02935(14)
C13 C 0.8977(5) 0.7918(2) -0.1848(2)
H28 H 0.84350 0.74360 -0.19650
H29 H 0.99750 0.78880 -0.20520
H30 H 0.84250 0.83520 -0.20930
C14 C 0.7650(4) 0.8101(3) -0.0718(3)
H31 H 0.77260 0.81860 -0.01540
H32 H 0.70910 0.76240 -0.08340
H33 H 0.71270 0.85360 -0.09760
C15 C 1.0037(5) 0.8717(2) -0.0860(3)
H34 H 1.08690 0.86960 -0.12140
H35 H 0.94210 0.91730 -0.10110
C16 C 1.0662(5) 0.88375(19) -0.0089(2)
H36 H 0.98390 0.89700 0.02470
H37 H 1.13340 0.92910 -0.00950
C17 C 1.1502(4) 0.8265(2) 0.1120(2)
H38 H 1.19490 0.87610 0.12800
H39 H 1.20790 0.78430 0.13720
H40 H 1.04680 0.82440 0.12770
C18 C 1.3060(4) 0.81757(18) 0.0037(2)
H41 H 1.36370 0.85800 0.03290
H42 H 1.30530 0.83090 -0.05240
C19 C 1.3844(4) 0.74196(19) 0.0163(2)
H43 H 1.48950 0.74770 0.00230
H44 H 1.38570 0.72870 0.07230
C20 C 1.3402(4) 0.6845(2) -0.1121(2)
H45 H 1.303(4) 0.639(2) -0.140(2)
H46 H 1.293(4) 0.729(2) -0.134(2)
H47 H 1.455(4) 0.6890(19) -0.121(2)
C21 C 1.3798(4) 0.60468(19) -0.0010(2)
H48 H 1.33090 0.56170 -0.02950
H49 H 1.36460 0.59930 0.05480
H50 H 1.48720 0.60410 -0.00910
Na1B Na 0.95567(12) 0.30196(6) 0.02735(6)
N1B N 1.0876(3) 0.19654(14) 0.09985(16)
N2B N 0.8485(3) 0.18148(14) -0.02778(16)
N3B N 0.6848(3) 0.32233(13) 0.02935(14)
C13B C 1.1023(5) 0.2082(2) 0.1848(2)
H28B H 1.15650 0.25640 0.19650
H29B H 1.00250 0.21120 0.20520
H30B H 1.15750 0.16480 0.20930
C14B C 1.2350(4) 0.1899(3) 0.0718(3)
H31B H 1.22740 0.18140 0.01540
H32B H 1.29090 0.23760 0.08340
H33B H 1.28730 0.14640 0.09760
C15B C 0.9963(5) 0.1283(2) 0.0860(3)
H34B H 0.91310 0.13040 0.12140
H35B H 1.05790 0.08270 0.10110
C16B C 0.9338(5) 0.11625(19) 0.0089(2)
H36B H 1.01610 0.10300 -0.02470
H37B H 0.86660 0.07090 0.00950
C17B C 0.8498(4) 0.1735(2) -0.1120(2)
H38B H 0.80510 0.12390 -0.12800
H39B H 0.79210 0.21570 -0.13720
H40B H 0.95320 0.17560 -0.12770
C18B C 0.6940(4) 0.18243(18) -0.0037(2)
H41B H 0.63630 0.14200 -0.03290
H42B H 0.69470 0.16910 0.05240
C19B C 0.6156(4) 0.25804(19) -0.0163(2)
H43B H 0.51050 0.25230 -0.00230
H44B H 0.61430 0.27130 -0.07230
C20B C 0.6598(4) 0.3155(2) 0.1121(2)
H45B H 0.697(4) 0.361(2) 0.140(2)
H46B H 0.707(4) 0.271(2) 0.134(2)
H47B H 0.545(4) 0.3110(19) 0.121(2)
C21B C 0.6202(4) 0.39532(19) 0.0010(2)
H48B H 0.66910 0.43830 0.02950
H49B H 0.63540 0.40070 -0.05480
H50B H 0.51280 0.39590 0.00910
Zn1B Zn 1.07506(3) 0.505471(16) -0.209014(17)
C1B C 1.0483(5) 0.36689(19) -0.1088(2)
H1B H 1.075(4) 0.401(2) -0.063(2)
H2B H 1.083(4) 0.318(2) -0.092(2)
H3B H 0.941(4) 0.364(2) -0.124(2)
C2B C 1.1321(3) 0.39418(15) -0.17776(16)
C3B C 1.1059(4) 0.33605(16) -0.24286(18)
H4B H 0.99900 0.33390 -0.25850
H5B H 1.16200 0.35160 -0.28750
H6B H 1.13990 0.28500 -0.22470
C4B C 1.2981(4) 0.3937(2) -0.1524(2)
H7B H 1.35650 0.40720 -0.19690
H8B H 1.31750 0.43140 -0.11060
H9B H 1.32700 0.34210 -0.13360
C5B C 0.9856(3) 0.57613(14) -0.12738(16)
H10B H 0.99160 0.62990 -0.14640
H11B H 1.05080 0.57270 -0.07890
C6B C 0.8265(4) 0.5620(2) -0.10606(19)
H12B H 0.82140 0.51100 -0.08030
H13B H 0.79900 0.60170 -0.06800
C7B C 0.7111(4) 0.5638(2) -0.1765(2)
H14B H 0.72590 0.61180 -0.20630
H15B H 0.60950 0.56570 -0.15690
C8B C 0.7195(4) 0.4972(2) -0.2300(2)
H16B H 0.71700 0.44900 -0.20010
H17B H 0.63420 0.49850 -0.26840
H18B H 0.81290 0.49980 -0.25680
C9B C 1.1337(3) 0.55107(16) -0.31342(16)
C10B C 1.0532(4) 0.51004(16) -0.38238(17)
H19B H 1.07840 0.45500 -0.38070
H20B H 0.94490 0.51630 -0.37960
H21B H 1.08460 0.53250 -0.43110
C11B C 1.3015(4) 0.5417(2) -0.3200(2)
H22B H 1.35510 0.57010 -0.27770
H23B H 1.32780 0.48690 -0.31630
H24B H 1.32950 0.56210 -0.37030
C12B C 1.0972(4) 0.63704(16) -0.32011(18)
H25B H 1.13110 0.65700 -0.36940
H26B H 0.98890 0.64440 -0.31870
H27B H 1.14810 0.66480 -0.27650
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Zn1 C2 2.057 1_555 1_555
C1 H1 1.002 1_555 1_555
H2 C1 0.941 1_555 1_555
H3 C1 0.982 1_555 1_555
C2 C1 1.516 1_555 1_555
C3 C2 1.513 1_555 1_555
H4 C3 0.979 1_555 1_555
H5 C3 0.980 1_555 1_555
H6 C3 0.980 1_555 1_555
C4 C2 1.524 1_555 1_555
H7 C4 0.980 1_555 1_555
H8 C4 0.979 1_555 1_555
H9 C4 0.980 1_555 1_555
C5 Zn1 2.060 1_555 1_555
H10 C5 0.990 1_555 1_555
H11 C5 0.990 1_555 1_555
C6 C5 1.512 1_555 1_555
H12 C6 0.990 1_555 1_555
H13 C6 0.990 1_555 1_555
C7 C6 1.544 1_555 1_555
H14 C7 0.990 1_555 1_555
H15 C7 0.989 1_555 1_555
C8 C7 1.480 1_555 1_555
H16 C8 0.981 1_555 1_555
H17 C8 0.979 1_555 1_555
H18 C8 0.980 1_555 1_555
C9 Zn1 2.058 1_555 1_555
C10 C9 1.526 1_555 1_555
H19 C10 0.980 1_555 1_555
H20 C10 0.980 1_555 1_555
H21 C10 0.980 1_555 1_555
C11 C9 1.522 1_555 1_555
H22 C11 0.979 1_555 1_555
H23 C11 0.979 1_555 1_555
H24 C11 0.980 1_555 1_555
C12 C9 1.527 1_555 1_555
H25 C12 0.980 1_555 1_555
H26 C12 0.980 1_555 1_555
H27 C12 0.980 1_555 1_555
Na1 N1 2.471 1_555 1_555
N1 C13 1.472 1_555 1_555
N2 Na1 2.463 1_555 1_555
N3 Na1 2.453 1_555 1_555
C13 H28 0.980 1_555 1_555
H29 C13 0.981 1_555 1_555
H30 C13 0.981 1_555 1_555
C14 N1 1.437 1_555 1_555
H31 C14 0.979 1_555 1_555
H32 C14 0.980 1_555 1_555
H33 C14 0.979 1_555 1_555
C15 N1 1.449 1_555 1_555
H34 C15 0.990 1_555 1_555
H35 C15 0.989 1_555 1_555
C16 N2 1.483 1_555 1_555
H36 C16 0.990 1_555 1_555
H37 C16 0.990 1_555 1_555
C17 N2 1.455 1_555 1_555
H38 C17 0.980 1_555 1_555
H39 C17 0.981 1_555 1_555
H40 C17 0.980 1_555 1_555
C18 N2 1.468 1_555 1_555
H41 C18 0.989 1_555 1_555
H42 C18 0.991 1_555 1_555
C19 N3 1.477 1_555 1_555
H43 C19 0.990 1_555 1_555
H44 C19 0.989 1_555 1_555
C20 N3 1.458 1_555 1_555
H45 C20 0.971 1_555 1_555
H46 C20 0.946 1_555 1_555
H47 C20 1.051 1_555 1_555
C21 N3 1.462 1_555 1_555
H48 C21 0.980 1_555 1_555
H49 C21 0.981 1_555 1_555
H50 C21 0.980 1_555 1_555
Na1B C5 2.754 1_555 1_555
N1B Na1B 2.471 1_555 1_555
N2B Na1B 2.463 1_555 1_555
N3B Na1B 2.453 1_555 1_555
C13B N1B 1.472 1_555 1_555
H28B C13B 0.980 1_555 1_555
H29B C13B 0.981 1_555 1_555
H30B C13B 0.981 1_555 1_555
C14B N1B 1.437 1_555 1_555
H31B C14B 0.979 1_555 1_555
H32B C14B 0.980 1_555 1_555
H33B C14B 0.979 1_555 1_555
C15B N1B 1.449 1_555 1_555
H34B C15B 0.990 1_555 1_555
H35B C15B 0.989 1_555 1_555
C16B N2B 1.483 1_555 1_555
H36B C16B 0.990 1_555 1_555
H37B C16B 0.990 1_555 1_555
C17B N2B 1.455 1_555 1_555
H38B C17B 0.980 1_555 1_555
H39B C17B 0.981 1_555 1_555
H40B C17B 0.980 1_555 1_555
C18B N2B 1.468 1_555 1_555
H41B C18B 0.989 1_555 1_555
H42B C18B 0.991 1_555 1_555
C19B N3B 1.477 1_555 1_555
H43B C19B 0.990 1_555 1_555
H44B C19B 0.989 1_555 1_555
C20B N3B 1.458 1_555 1_555
H45B C20B 0.971 1_555 1_555
H46B C20B 0.946 1_555 1_555
H47B C20B 1.051 1_555 1_555
C21B N3B 1.462 1_555 1_555
H48B C21B 0.980 1_555 1_555
H49B C21B 0.981 1_555 1_555
H50B C21B 0.980 1_555 1_555
Zn1B C2B 2.057 1_555 1_555
C1B H1B 1.002 1_555 1_555
H2B C1B 0.941 1_555 1_555
H3B C1B 0.982 1_555 1_555
C2B C1B 1.516 1_555 1_555
C3B C2B 1.513 1_555 1_555
H4B C3B 0.979 1_555 1_555
H5B C3B 0.980 1_555 1_555
H6B C3B 0.980 1_555 1_555
C4B C2B 1.524 1_555 1_555
H7B C4B 0.980 1_555 1_555
H8B C4B 0.979 1_555 1_555
H9B C4B 0.980 1_555 1_555
C5B Na1 2.754 1_555 1_555
H10B C5B 0.990 1_555 1_555
H11B C5B 0.990 1_555 1_555
C6B C5B 1.512 1_555 1_555
H12B C6B 0.990 1_555 1_555
H13B C6B 0.990 1_555 1_555
C7B C6B 1.544 1_555 1_555
H14B C7B 0.990 1_555 1_555
H15B C7B 0.989 1_555 1_555
C8B C7B 1.480 1_555 1_555
H16B C8B 0.981 1_555 1_555
H17B C8B 0.979 1_555 1_555
H18B C8B 0.980 1_555 1_555
C9B Zn1B 2.058 1_555 1_555
C10B C9B 1.526 1_555 1_555
H19B C10B 0.980 1_555 1_555
H20B C10B 0.980 1_555 1_555
H21B C10B 0.980 1_555 1_555
C11B C9B 1.522 1_555 1_555
H22B C11B 0.979 1_555 1_555
H23B C11B 0.979 1_555 1_555
H24B C11B 0.980 1_555 1_555
C12B C9B 1.527 1_555 1_555
H25B C12B 0.980 1_555 1_555
H26B C12B 0.980 1_555 1_555
H27B C12B 0.980 1_555 1_555
C15 C16 1.423 1_555 1_555
C18 C19 1.495 1_555 1_555
C15B C16B 1.423 1_555 1_555
C18B C19B 1.495 1_555 1_555
Zn1B C5B 2.060 1_555 1_555
#END

data_CSD_CIF_QAQXOW
_audit_creation_date 2005-10-28
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD QAQXOW
_database_code_depnum_ccdc_archive 'CCDC 260947'
_chemical_formula_sum 'C22 H44 N5 O3 Si2 Tc1'
_chemical_formula_moiety
;
C22 H44 N5 O3 Si2 Tc1
;
_journal_coden_Cambridge 579
_journal_volume 24
_journal_year 2005
_journal_page_first 3362
_journal_name_full 'Organometallics '
loop_
_publ_author_name
"H.Braband"
"U.Abram"
_chemical_name_systematic
;
bis(1,3-Diethyl-4,5-dimethylimidazol-2-ylidene)-(1,1,3,3-tetramethyldisiloxane
-1,3-diolato-O,O')-(nitrido)-technetium(v)
;
_cell_volume   2828.235
_exptl_crystal_colour 'orange-red'
_exptl_crystal_density_diffrn 1.364
_exptl_crystal_description 'prism'
_diffrn_ambient_temperature 173
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.0296
_refine_ls_wR_factor_gt 0.0296
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 21/n'
_symmetry_Int_Tables_number 14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2-x,1/2+y,1/2-z
3 -x,-y,-z
4 -1/2+x,-1/2-y,-1/2+z
_cell_length_a 10.057(2)
_cell_length_b 18.112(3)
_cell_length_c 15.597(3)
_cell_angle_alpha 90
_cell_angle_beta 95.44(1)
_cell_angle_gamma 90
_cell_formula_units_Z 4
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
N 0.68
O 0.68
Si 1.20
Tc 1.30
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Tc1 Tc 0.484801(14) 0.067047(7) 0.700271(9)
N1 N 0.35201(16) 0.03331(9) 0.64757(10)
C1 C 0.50308(17) -0.01013(9) 0.80348(11)
N2 N 0.42434(16) -0.06785(8) 0.82235(10)
C2 C 0.47023(19) -0.10084(10) 0.90127(12)
C3 C 0.57987(19) -0.06282(10) 0.93222(12)
N3 N 0.59881(15) -0.00757(8) 0.87157(10)
C4 C 0.29752(19) -0.08934(10) 0.77554(12)
H1 H 0.28780 -0.14260 0.77820
H2 H 0.29800 -0.07550 0.71550
C5 C 0.1791(2) -0.05286(12) 0.81257(14)
H3 H 0.09780 -0.06820 0.78030
H4 H 0.18750 -0.00020 0.80910
H5 H 0.17730 -0.06720 0.87170
C6 C 0.70785(19) 0.04591(11) 0.88111(13)
H6 H 0.71330 0.06650 0.93870
H7 H 0.68830 0.08600 0.84060
C7 C 0.8422(2) 0.01232(14) 0.86581(16)
H8 H 0.91010 0.04960 0.87290
H9 H 0.83810 -0.00720 0.80840
H10 H 0.86310 -0.02670 0.90650
C8 C 0.4059(2) -0.16709(11) 0.93639(13)
H11 H 0.32880 -0.18060 0.89860
H12 H 0.37920 -0.15590 0.99240
H13 H 0.46820 -0.20740 0.94070
C9 C 0.6671(2) -0.07216(12) 1.01435(13)
H14 H 0.73740 -0.03610 1.01720
H15 H 0.70510 -0.12080 1.01650
H16 H 0.61500 -0.06550 1.06220
C10 C 0.63755(17) 0.01302(10) 0.63768(11)
N4 N 0.76838(15) 0.03450(9) 0.64246(10)
C11 C 0.84681(19) -0.01719(11) 0.60339(12)
C12 C 0.76259(19) -0.07074(10) 0.57112(12)
N5 N 0.63506(16) -0.05157(8) 0.59268(10)
C13 C 0.8213(2) 0.10617(11) 0.67268(13)
H17 H 0.90590 0.09890 0.70690
H18 H 0.75980 0.12880 0.70920
C14 C 0.8416(2) 0.15751(12) 0.59799(15)
H19 H 0.87640 0.20390 0.61990
H20 H 0.75760 0.16550 0.56460
H21 H 0.90350 0.13560 0.56230
C15 C 0.51772(19) -0.09856(10) 0.57156(12)
H22 H 0.51890 -0.11720 0.51330
H23 H 0.43730 -0.06930 0.57380
C16 C 0.5147(2) -0.16339(11) 0.63367(14)
H24 H 0.43680 -0.19290 0.61810
H25 H 0.51200 -0.14510 0.69130
H26 H 0.59330 -0.19300 0.63070
C17 C 0.9956(2) -0.01105(13) 0.60674(14)
H27 H 1.02400 0.03450 0.63420
H28 H 1.02230 -0.01200 0.54930
H29 H 1.03600 -0.05170 0.63890
C18 C 0.7886(2) -0.13854(11) 0.52072(13)
H30 H 0.70660 -0.16520 0.50780
H31 H 0.85180 -0.16930 0.55400
H32 H 0.82400 -0.12470 0.46800
O1 O 0.53870(14) 0.16055(7) 0.63680(9)
Si1 Si 0.51214(5) 0.24650(3) 0.65347(3)
O2 O 0.37376(14) 0.25844(7) 0.70126(9)
Si2 Si 0.34082(5) 0.20745(3) 0.78471(3)
O3 O 0.44288(14) 0.13908(7) 0.79657(8)
C19 C 0.6518(2) 0.28996(13) 0.72394(17)
H33 H 0.63220 0.34120 0.73230
H34 H 0.73340 0.28570 0.69700
H35 H 0.66150 0.26530 0.77870
C20 C 0.4913(2) 0.29822(11) 0.54910(14)
H36 H 0.47550 0.34950 0.56020
H37 H 0.41670 0.27840 0.51340
H38 H 0.57090 0.29340 0.52010
C21 C 0.3616(2) 0.26781(11) 0.88223(13)
H39 H 0.30060 0.30860 0.87500
H40 H 0.45150 0.28610 0.88990
H41 H 0.34320 0.23980 0.93200
C22 C 0.1633(2) 0.17672(12) 0.76412(14)
H42 H 0.10610 0.21920 0.75740
H43 H 0.13960 0.14770 0.81190
H44 H 0.15300 0.14750 0.71250
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Tc1 N1 1.620 1_555 1_555
C1 Tc1 2.127 1_555 1_555
N2 C1 1.360 1_555 1_555
C2 N2 1.406 1_555 1_555
C3 C2 1.350 1_555 1_555
N3 C1 1.365 1_555 1_555
C4 N2 1.461 1_555 1_555
H1 C4 0.971 1_555 1_555
H2 C4 0.970 1_555 1_555
C5 C4 1.523 1_555 1_555
H3 C5 0.960 1_555 1_555
H4 C5 0.959 1_555 1_555
H5 C5 0.960 1_555 1_555
C6 N3 1.460 1_555 1_555
H6 C6 0.969 1_555 1_555
H7 C6 0.970 1_555 1_555
C7 C6 1.521 1_555 1_555
H8 C7 0.959 1_555 1_555
H9 C7 0.960 1_555 1_555
H10 C7 0.960 1_555 1_555
C8 C2 1.492 1_555 1_555
H11 C8 0.960 1_555 1_555
H12 C8 0.960 1_555 1_555
H13 C8 0.960 1_555 1_555
C9 C3 1.492 1_555 1_555
H14 C9 0.960 1_555 1_555
H15 C9 0.960 1_555 1_555
H16 C9 0.959 1_555 1_555
C10 Tc1 2.134 1_555 1_555
N4 C10 1.367 1_555 1_555
C11 N4 1.400 1_555 1_555
C12 C11 1.353 1_555 1_555
N5 C10 1.363 1_555 1_555
C13 N4 1.464 1_555 1_555
H17 C13 0.970 1_555 1_555
H18 C13 0.970 1_555 1_555
C14 C13 1.519 1_555 1_555
H19 C14 0.960 1_555 1_555
H20 C14 0.960 1_555 1_555
H21 C14 0.959 1_555 1_555
C15 N5 1.467 1_555 1_555
H22 C15 0.970 1_555 1_555
H23 C15 0.970 1_555 1_555
C16 C15 1.524 1_555 1_555
H24 C16 0.960 1_555 1_555
H25 C16 0.961 1_555 1_555
H26 C16 0.960 1_555 1_555
C17 C11 1.496 1_555 1_555
H27 C17 0.960 1_555 1_555
H28 C17 0.959 1_555 1_555
H29 C17 0.959 1_555 1_555
C18 C12 1.494 1_555 1_555
H30 C18 0.960 1_555 1_555
H31 C18 0.960 1_555 1_555
H32 C18 0.960 1_555 1_555
O1 Tc1 2.060 1_555 1_555
Si1 O1 1.605 1_555 1_555
O2 Si1 1.654 1_555 1_555
Si2 O2 1.655 1_555 1_555
O3 Tc1 2.063 1_555 1_555
C19 Si1 1.873 1_555 1_555
H33 C19 0.960 1_555 1_555
H34 C19 0.960 1_555 1_555
H35 C19 0.961 1_555 1_555
C20 Si1 1.873 1_555 1_555
H36 C20 0.961 1_555 1_555
H37 C20 0.961 1_555 1_555
H38 C20 0.960 1_555 1_555
C21 Si2 1.869 1_555 1_555
H39 C21 0.960 1_555 1_555
H40 C21 0.960 1_555 1_555
H41 C21 0.960 1_555 1_555
C22 Si2 1.869 1_555 1_555
H42 C22 0.960 1_555 1_555
H43 C22 0.960 1_555 1_555
H44 C22 0.961 1_555 1_555
C3 N3 1.402 1_555 1_555
C12 N5 1.400 1_555 1_555
Si2 O3 1.608 1_555 1_555
#END

data_CSD_CIF_QAWWOC
_audit_creation_date 2012-08-03
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD QAWWOC
_database_code_depnum_ccdc_archive 'CCDC 817633'
_chemical_formula_sum 'C125 H164 N2 O10 S3 U2'
_chemical_formula_moiety
;
C117 H148 N2 O8 S3 U2,2(C4 H8 O1)
;
_journal_coden_Cambridge 9
_journal_volume 51
_journal_year 2012
_journal_page_first 781
_journal_name_full 'Inorg.Chem. '
loop_
_publ_author_name
"O.P.Lam"
"L.Castro"
"B.Kosog"
"F.W.Heinemann"
"L.Maron"
"K.Meyer"
_chemical_name_systematic
;
(μ₂-Trithiocarbonato)-bis(tris(3-adamantyl-5-methyl-2-oxybenzyl)amine-N,O,O
',O'')-bis(tetrahydrofuran)-di-uranium tetrahydrofuran solvate
;
_cell_volume  11143.281
_exptl_crystal_colour 'light orange'
_exptl_crystal_density_diffrn 1.447
_exptl_crystal_description 'prism'
_diffrn_ambient_temperature 100
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.0341
_refine_ls_wR_factor_gt 0.0341
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'C 2/c'
_symmetry_Int_Tables_number 15
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y,1/2-z
3 1/2+x,1/2+y,z
4 1/2-x,1/2+y,1/2-z
5 -x,-y,-z
6 x,-y,-1/2+z
7 -1/2-x,-1/2-y,-z
8 -1/2+x,-1/2-y,-1/2+z
_cell_length_a 17.8622(3)
_cell_length_b 26.2518(3)
_cell_length_c 23.7790(4)
_cell_angle_alpha 90
_cell_angle_beta 92.037(1)
_cell_angle_gamma 90
_cell_formula_units_Z 4
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
N 0.68
O 0.68
S 1.02
U 1.78
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
U1 U 0.027751(7) 0.239802(6) 0.376926(6)
O1 O 0.08340(14) 0.16652(10) 0.37652(12)
O2 O -0.09066(14) 0.23925(10) 0.37602(12)
O3 O 0.03960(14) 0.28990(11) 0.44761(12)
N1 N -0.01668(16) 0.18906(13) 0.46301(14)
C1 C 0.0476(2) 0.16048(16) 0.48939(18)
H1 H 0.03320 0.14870 0.52700
H2 H 0.09020 0.18430 0.49500
C2 C 0.0739(2) 0.11523(16) 0.45673(18)
C3 C 0.0956(2) 0.12090(15) 0.40130(18)
C4 C 0.1270(2) 0.07957(16) 0.37252(19)
C5 C 0.1286(2) 0.03268(17) 0.4006(2)
H3 H 0.14790 0.00400 0.38160
C6 C 0.1039(2) 0.02579(17) 0.4545(2)
C7 C 0.0781(2) 0.06774(17) 0.48285(19)
H4 H 0.06300 0.06420 0.52060
C8 C -0.07483(19) 0.15165(15) 0.44175(18)
H5 H -0.05600 0.13440 0.40800
H6 H -0.08150 0.12530 0.47090
C9 C -0.1498(2) 0.17479(15) 0.42687(17)
C10 C -0.1551(2) 0.22045(16) 0.39684(17)
C11 C -0.2240(2) 0.24617(16) 0.39041(18)
C12 C -0.2874(2) 0.21912(18) 0.40622(18)
H7 H -0.33500 0.23480 0.40060
C13 C -0.2847(2) 0.17063(16) 0.42973(18)
C14 C -0.2151(2) 0.14997(16) 0.44252(17)
H8 H -0.21150 0.11850 0.46220
C15 C -0.0493(2) 0.22173(16) 0.50690(17)
H9 H -0.06920 0.19920 0.53620
H10 H -0.09240 0.24040 0.48950
C16 C 0.0020(2) 0.25996(16) 0.53533(18)
C17 C 0.0387(2) 0.29686(16) 0.50400(18)
C18 C 0.0721(2) 0.34011(18) 0.5303(2)
C19 C 0.0702(2) 0.34182(19) 0.5887(2)
H11 H 0.09280 0.37020 0.60740
C20 C 0.0372(2) 0.3046(2) 0.62145(19)
C21 C 0.0033(2) 0.26388(18) 0.59369(19)
H12 H -0.01960 0.23800 0.61500
C22 C 0.1606(2) 0.08557(16) 0.31473(19)
C23 C 0.2321(3) 0.0448(2) 0.2358(2)
H13 H 0.25590 0.01240 0.22340
C24 C 0.2551(2) 0.13548(19) 0.2598(2)
H14 H 0.29390 0.16290 0.26240
C25 C 0.1338(3) 0.1093(2) 0.2127(2)
H15 H 0.09350 0.11980 0.18480
C26 C 0.1974(3) 0.03654(18) 0.2936(2)
H16 H 0.15940 0.00910 0.29050
H17 H 0.23700 0.02560 0.32120
C27 C 0.2908(3) 0.0863(2) 0.2402(2)
H18 H 0.31290 0.09160 0.20310
H19 H 0.33140 0.07600 0.26730
C28 C 0.1927(3) 0.15114(19) 0.21756(19)
H20 H 0.16930 0.18320 0.23010
H21 H 0.21400 0.15730 0.18030
C29 C 0.0995(2) 0.10084(18) 0.27037(19)
H22 H 0.06110 0.07370 0.26730
H23 H 0.07460 0.13250 0.28240
C30 C 0.1704(3) 0.0604(2) 0.1926(2)
H24 H 0.19230 0.06610 0.15540
H25 H 0.13250 0.03300 0.18870
C31 C 0.2214(2) 0.12768(18) 0.31759(18)
H26 H 0.19900 0.16000 0.33020
H27 H 0.26150 0.11790 0.34530
C32 C 0.1085(2) -0.02600(17) 0.4830(2)
H28 H 0.07750 -0.02590 0.51620
H29 H 0.16060 -0.03320 0.49460
H30 H 0.09040 -0.05230 0.45660
C33 C -0.2279(2) 0.30145(16) 0.36960(18)
C34 C -0.3086(2) 0.38029(19) 0.3560(2)
H31 H -0.36040 0.39410 0.35990
C35 C -0.1756(3) 0.39050(17) 0.3873(2)
H32 H -0.13950 0.41100 0.41110
C36 C -0.2085(3) 0.36237(18) 0.2890(2)
H33 H -0.19340 0.36500 0.24900
C37 C -0.3070(2) 0.32399(18) 0.3744(2)
H34 H -0.32260 0.32130 0.41380
H35 H -0.34290 0.30420 0.35040
C38 C -0.2538(3) 0.41138(19) 0.3929(2)
H36 H -0.25540 0.44750 0.38110
H37 H -0.26830 0.40950 0.43260
C39 C -0.1545(3) 0.39361(18) 0.3265(2)
H38 H -0.10290 0.38070 0.32270
H39 H -0.15560 0.42960 0.31410
C40 C -0.2063(2) 0.30612(17) 0.30756(18)
H40 H -0.15540 0.29220 0.30310
H41 H -0.24170 0.28600 0.28340
C41 C -0.2876(3) 0.3831(2) 0.2942(2)
H42 H -0.32330 0.36280 0.27070
H43 H -0.29000 0.41890 0.28100
C42 C -0.1738(2) 0.33494(17) 0.4069(2)
H44 H -0.18860 0.33310 0.44660
H45 H -0.12210 0.32160 0.40500
C43 C -0.3549(2) 0.14144(17) 0.4416(2)
H46 H -0.34240 0.11230 0.46600
H47 H -0.37800 0.12920 0.40610
H48 H -0.39010 0.16380 0.46050
C44 C 0.1041(2) 0.38414(17) 0.4968(2)
C45 C 0.1647(3) 0.4717(2) 0.5001(3)
H49 H 0.18360 0.49920 0.52590
C46 C 0.0741(3) 0.4509(2) 0.4229(3)
H50 H 0.03330 0.46490 0.39750
C47 C 0.1990(3) 0.4110(2) 0.4259(2)
H51 H 0.24060 0.39840 0.40260
C48 C 0.1345(3) 0.4278(2) 0.5352(3)
H52 H 0.09390 0.44050 0.55860
H53 H 0.17510 0.41460 0.56060
C49 C 0.1030(4) 0.4928(2) 0.4624(3)
H54 H 0.12220 0.52160 0.44020
H55 H 0.06180 0.50550 0.48530
C50 C 0.1372(3) 0.4318(2) 0.3877(2)
H56 H 0.11850 0.40480 0.36180
H57 H 0.15670 0.46000 0.36490
C51 C 0.1694(2) 0.36668(18) 0.4608(2)
H58 H 0.21040 0.35310 0.48560
H59 H 0.15210 0.33890 0.43530
C52 C 0.2288(3) 0.4526(2) 0.4654(3)
H60 H 0.26940 0.43890 0.49050
H61 H 0.24950 0.48100 0.44330
C53 C 0.0427(3) 0.40696(18) 0.4576(2)
H62 H 0.00120 0.41970 0.48030
H63 H 0.02250 0.38020 0.43200
C54 C 0.0352(3) 0.3089(2) 0.6842(2)
H64 H 0.05830 0.27860 0.70150
H65 H -0.01700 0.31160 0.69540
H66 H 0.06280 0.33930 0.69660
C55 C 0.00000 0.2971(2) 0.25000
O4 O 0.16583(15) 0.25784(11) 0.37990(13)
C56 C 0.2158(2) 0.24040(17) 0.42556(19)
H67 H 0.21870 0.20270 0.42600
H68 H 0.19810 0.25230 0.46230
C57 C 0.2916(2) 0.26349(18) 0.4137(2)
H69 H 0.29590 0.29870 0.42820
H70 H 0.33310 0.24270 0.43010
C58 C 0.2907(2) 0.2623(2) 0.3498(2)
H71 H 0.30280 0.22790 0.33580
H72 H 0.32660 0.28720 0.33490
C59 C 0.2101(2) 0.2769(2) 0.3338(2)
H73 H 0.20500 0.31440 0.33020
H74 H 0.19390 0.26090 0.29770
S1 S 0.00000 0.23131(5) 0.25000
S2 S 0.03209(6) 0.32941(4) 0.30795(5)
O5 O 0.00000 0.4323(4) 0.75000
C60 C -0.0014(6) 0.4636(4) 0.6969(4)
H75 H -0.04250 0.45350 0.67010
H76 H 0.04710 0.46300 0.67800
C61 C -0.0161(8) 0.5139(4) 0.7255(5)
H77 H 0.00370 0.54220 0.70280
H78 H -0.07070 0.51900 0.72880
O6 O -0.4834(5) 0.4611(3) 0.1454(4)
C62 C -0.4148(8) 0.4252(5) 0.1498(6)
H79 H -0.38310 0.43240 0.11740
H80 H -0.38530 0.43430 0.18430
C63 C -0.4295(7) 0.3687(4) 0.1510(4)
H81 H -0.45610 0.35580 0.11670
H82 H -0.38420 0.34820 0.16000
C64 C -0.4790(9) 0.3755(7) 0.1998(7)
H83 H -0.45400 0.36070 0.23380
H84 H -0.52630 0.35660 0.19230
C65 C -0.498(1) 0.4333(7) 0.2114(6)
H85 H -0.46390 0.44790 0.24090
H86 H -0.55050 0.43750 0.22260
U1A U -0.027751(7) 0.239802(6) 0.123074(6)
O1A O -0.08340(14) 0.16652(10) 0.12348(12)
O2A O 0.09066(14) 0.23925(10) 0.12398(12)
O3A O -0.03960(14) 0.28990(11) 0.05239(12)
N1A N 0.01668(16) 0.18906(13) 0.03699(14)
C1A C -0.0476(2) 0.16048(16) 0.01061(18)
H1A H -0.03320 0.14870 -0.02700
H2A H -0.09020 0.18430 0.00500
C2A C -0.0739(2) 0.11523(16) 0.04327(18)
C3A C -0.0956(2) 0.12090(15) 0.09870(18)
C4A C -0.1270(2) 0.07957(16) 0.12748(19)
C5A C -0.1286(2) 0.03268(17) 0.0994(2)
H3A H -0.14790 0.00400 0.11840
C6A C -0.1039(2) 0.02579(17) 0.0455(2)
C7A C -0.0781(2) 0.06774(17) 0.01715(19)
H4A H -0.06300 0.06420 -0.02060
C8A C 0.07483(19) 0.15165(15) 0.05825(18)
H5A H 0.05600 0.13440 0.09200
H6A H 0.08150 0.12530 0.02910
C9A C 0.1498(2) 0.17479(15) 0.07313(17)
C10A C 0.1551(2) 0.22045(16) 0.10316(17)
C11A C 0.2240(2) 0.24617(16) 0.10959(18)
C12A C 0.2874(2) 0.21912(18) 0.09378(18)
H7A H 0.33500 0.23480 0.09940
C13A C 0.2847(2) 0.17063(16) 0.07027(18)
C14A C 0.2151(2) 0.14997(16) 0.05748(17)
H8A H 0.21150 0.11850 0.03780
C15A C 0.0493(2) 0.22173(16) -0.00690(17)
H9A H 0.06920 0.19920 -0.03620
H10A H 0.09240 0.24040 0.01050
C16A C -0.0020(2) 0.25996(16) -0.03533(18)
C17A C -0.0387(2) 0.29686(16) -0.00400(18)
C18A C -0.0721(2) 0.34011(18) -0.0303(2)
C19A C -0.0702(2) 0.34182(19) -0.0887(2)
H11A H -0.09280 0.37020 -0.10740
C20A C -0.0372(2) 0.3046(2) -0.12145(19)
C21A C -0.0033(2) 0.26388(18) -0.09369(19)
H12A H 0.01960 0.23800 -0.11500
C22A C -0.1606(2) 0.08557(16) 0.18527(19)
C23A C -0.2321(3) 0.0448(2) 0.2642(2)
H13A H -0.25590 0.01240 0.27660
C24A C -0.2551(2) 0.13548(19) 0.2402(2)
H14A H -0.29390 0.16290 0.23760
C25A C -0.1338(3) 0.1093(2) 0.2873(2)
H15A H -0.09350 0.11980 0.31520
C26A C -0.1974(3) 0.03654(18) 0.2064(2)
H16A H -0.15940 0.00910 0.20950
H17A H -0.23700 0.02560 0.17880
C27A C -0.2908(3) 0.0863(2) 0.2598(2)
H18A H -0.31290 0.09160 0.29690
H19A H -0.33140 0.07600 0.23270
C28A C -0.1927(3) 0.15114(19) 0.28244(19)
H20A H -0.16930 0.18320 0.26990
H21A H -0.21400 0.15730 0.31970
C29A C -0.0995(2) 0.10084(18) 0.22963(19)
H22A H -0.06110 0.07370 0.23270
H23A H -0.07460 0.13250 0.21760
C30A C -0.1704(3) 0.0604(2) 0.3074(2)
H24A H -0.19230 0.06610 0.34460
H25A H -0.13250 0.03300 0.31130
C31A C -0.2214(2) 0.12768(18) 0.18241(18)
H26A H -0.19900 0.16000 0.16980
H27A H -0.26150 0.11790 0.15470
C32A C -0.1085(2) -0.02600(17) 0.0170(2)
H28A H -0.07750 -0.02590 -0.01620
H29A H -0.16060 -0.03320 0.00540
H30A H -0.09040 -0.05230 0.04340
C33A C 0.2279(2) 0.30145(16) 0.13040(18)
C34A C 0.3086(2) 0.38029(19) 0.1440(2)
H31A H 0.36040 0.39410 0.14010
C35A C 0.1756(3) 0.39050(17) 0.1127(2)
H32A H 0.13950 0.41100 0.08890
C36A C 0.2085(3) 0.36237(18) 0.2110(2)
H33A H 0.19340 0.36500 0.25100
C37A C 0.3070(2) 0.32399(18) 0.1256(2)
H34A H 0.32260 0.32130 0.08620
H35A H 0.34290 0.30420 0.14960
C38A C 0.2538(3) 0.41138(19) 0.1071(2)
H36A H 0.25540 0.44750 0.11890
H37A H 0.26830 0.40950 0.06740
C39A C 0.1545(3) 0.39361(18) 0.1735(2)
H38A H 0.10290 0.38070 0.17730
H39A H 0.15560 0.42960 0.18590
C40A C 0.2063(2) 0.30612(17) 0.19244(18)
H40A H 0.15540 0.29220 0.19690
H41A H 0.24170 0.28600 0.21660
C41A C 0.2876(3) 0.3831(2) 0.2058(2)
H42A H 0.32330 0.36280 0.22930
H43A H 0.29000 0.41890 0.21900
C42A C 0.1738(2) 0.33494(17) 0.0931(2)
H44A H 0.18860 0.33310 0.05340
H45A H 0.12210 0.32160 0.09500
C43A C 0.3549(2) 0.14144(17) 0.0584(2)
H46A H 0.34240 0.11230 0.03400
H47A H 0.37800 0.12920 0.09390
H48A H 0.39010 0.16380 0.03950
C44A C -0.1041(2) 0.38414(17) 0.0032(2)
C45A C -0.1647(3) 0.4717(2) -0.0001(3)
H49A H -0.18360 0.49920 -0.02590
C46A C -0.0741(3) 0.4509(2) 0.0771(3)
H50A H -0.03330 0.46490 0.10250
C47A C -0.1990(3) 0.4110(2) 0.0741(2)
H51A H -0.24060 0.39840 0.09740
C48A C -0.1345(3) 0.4278(2) -0.0352(3)
H52A H -0.09390 0.44050 -0.05860
H53A H -0.17510 0.41460 -0.06060
C49A C -0.1030(4) 0.4928(2) 0.0376(3)
H54A H -0.12220 0.52160 0.05980
H55A H -0.06180 0.50550 0.01470
C50A C -0.1372(3) 0.4318(2) 0.1123(2)
H56A H -0.11850 0.40480 0.13820
H57A H -0.15670 0.46000 0.13510
C51A C -0.1694(2) 0.36668(18) 0.0392(2)
H58A H -0.21040 0.35310 0.01440
H59A H -0.15210 0.33890 0.06470
C52A C -0.2288(3) 0.4526(2) 0.0346(3)
H60A H -0.26940 0.43890 0.00950
H61A H -0.24950 0.48100 0.05670
C53A C -0.0427(3) 0.40696(18) 0.0424(2)
H62A H -0.00120 0.41970 0.01970
H63A H -0.02250 0.38020 0.06800
C54A C -0.0352(3) 0.3089(2) -0.1842(2)
H64A H -0.05830 0.27860 -0.20150
H65A H 0.01700 0.31160 -0.19540
H66A H -0.06280 0.33930 -0.19660
O4A O -0.16583(15) 0.25784(11) 0.12010(13)
C56A C -0.2158(2) 0.24040(17) 0.07444(19)
H67A H -0.21870 0.20270 0.07400
H68A H -0.19810 0.25230 0.03770
C57A C -0.2916(2) 0.26349(18) 0.0863(2)
H69A H -0.29590 0.29870 0.07180
H70A H -0.33310 0.24270 0.06990
C58A C -0.2907(2) 0.2623(2) 0.1502(2)
H71A H -0.30280 0.22790 0.16420
H72A H -0.32660 0.28720 0.16510
C59A C -0.2101(2) 0.2769(2) 0.1662(2)
H73A H -0.20500 0.31440 0.16980
H74A H -0.19390 0.26090 0.20230
S2A S -0.03209(6) 0.32941(4) 0.19205(5)
C60A C 0.0014(6) 0.4636(4) 0.8031(4)
H75A H 0.04250 0.45350 0.82990
H76A H -0.04710 0.46300 0.82200
C61A C 0.0161(8) 0.5139(4) 0.7745(5)
H77A H -0.00370 0.54220 0.79720
H78A H 0.07070 0.51900 0.77120
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
U1 O1 2.166 1_555 1_555
O1 C3 1.349 1_555 1_555
O2 U1 2.114 1_555 1_555
O3 U1 2.139 1_555 1_555
N1 U1 2.590 1_555 1_555
C1 N1 1.491 1_555 1_555
H1 C1 0.989 1_555 1_555
H2 C1 0.990 1_555 1_555
C2 C1 1.504 1_555 1_555
C3 C2 1.395 1_555 1_555
C4 C3 1.410 1_555 1_555
C5 C4 1.400 1_555 1_555
H3 C5 0.949 1_555 1_555
C6 C5 1.382 1_555 1_555
C7 C2 1.394 1_555 1_555
H4 C7 0.951 1_555 1_555
C8 N1 1.504 1_555 1_555
H5 C8 0.991 1_555 1_555
H6 C8 0.989 1_555 1_555
C9 C8 1.501 1_555 1_555
C10 O2 1.362 1_555 1_555
C11 C10 1.407 1_555 1_555
C12 C11 1.399 1_555 1_555
H7 C12 0.950 1_555 1_555
C13 C12 1.390 1_555 1_555
C14 C9 1.398 1_555 1_555
H8 C14 0.951 1_555 1_555
C15 N1 1.486 1_555 1_555
H9 C15 0.990 1_555 1_555
H10 C15 0.991 1_555 1_555
C16 C15 1.503 1_555 1_555
C17 O3 1.354 1_555 1_555
C18 C17 1.418 1_555 1_555
C19 C18 1.391 1_555 1_555
H11 C19 0.950 1_555 1_555
C20 C19 1.393 1_555 1_555
C21 C16 1.391 1_555 1_555
H12 C21 0.949 1_555 1_555
C22 C4 1.527 1_555 1_555
C23 H13 1.000 1_555 1_555
C24 H14 1.000 1_555 1_555
C25 H15 1.000 1_555 1_555
C26 C22 1.538 1_555 1_555
H16 C26 0.991 1_555 1_555
H17 C26 0.990 1_555 1_555
C27 C23 1.513 1_555 1_555
H18 C27 0.989 1_555 1_555
H19 C27 0.990 1_555 1_555
C28 C24 1.530 1_555 1_555
H20 C28 0.990 1_555 1_555
H21 C28 0.990 1_555 1_555
C29 C22 1.544 1_555 1_555
H22 C29 0.990 1_555 1_555
H23 C29 0.990 1_555 1_555
C30 C23 1.535 1_555 1_555
H24 C30 0.991 1_555 1_555
H25 C30 0.990 1_555 1_555
C31 C22 1.549 1_555 1_555
H26 C31 0.989 1_555 1_555
H27 C31 0.990 1_555 1_555
C32 C6 1.520 1_555 1_555
H28 C32 0.980 1_555 1_555
H29 C32 0.980 1_555 1_555
H30 C32 0.980 1_555 1_555
C33 C11 1.534 1_555 1_555
C34 H31 1.001 1_555 1_555
C35 H32 1.000 1_555 1_555
C36 H33 1.000 1_555 1_555
C37 C33 1.540 1_555 1_555
H34 C37 0.989 1_555 1_555
H35 C37 0.990 1_555 1_555
C38 C34 1.527 1_555 1_555
H36 C38 0.989 1_555 1_555
H37 C38 0.989 1_555 1_555
C39 C35 1.509 1_555 1_555
H38 C39 0.989 1_555 1_555
H39 C39 0.990 1_555 1_555
C40 C33 1.543 1_555 1_555
H40 C40 0.989 1_555 1_555
H41 C40 0.991 1_555 1_555
C41 C34 1.531 1_555 1_555
H42 C41 0.989 1_555 1_555
H43 C41 0.991 1_555 1_555
C42 C33 1.560 1_555 1_555
H44 C42 0.991 1_555 1_555
H45 C42 0.990 1_555 1_555
C43 C13 1.505 1_555 1_555
H46 C43 0.981 1_555 1_555
H47 C43 0.980 1_555 1_555
H48 C43 0.981 1_555 1_555
C44 C18 1.526 1_555 1_555
C45 H49 0.998 1_555 1_555
C46 H50 1.000 1_555 1_555
C47 H51 0.999 1_555 1_555
C48 C44 1.551 1_555 1_555
H52 C48 0.988 1_555 1_555
H53 C48 0.990 1_555 1_555
C49 C45 1.502 1_555 1_555
H54 C49 0.990 1_555 1_555
H55 C49 0.989 1_555 1_555
C50 C46 1.513 1_555 1_555
H56 C50 0.989 1_555 1_555
H57 C50 0.988 1_555 1_555
C51 C44 1.541 1_555 1_555
H58 C51 0.990 1_555 1_555
H59 C51 0.991 1_555 1_555
C52 C45 1.520 1_555 1_555
H60 C52 0.990 1_555 1_555
H61 C52 0.991 1_555 1_555
C53 C44 1.536 1_555 1_555
H62 C53 0.991 1_555 1_555
H63 C53 0.989 1_555 1_555
C54 C20 1.498 1_555 1_555
H64 C54 0.980 1_555 1_555
H65 C54 0.981 1_555 1_555
H66 C54 0.978 1_555 1_555
C55 S1 1.727 1_555 1_555
O4 U1 2.510 1_555 1_555
C56 O4 1.455 1_555 1_555
H67 C56 0.991 1_555 1_555
H68 C56 0.990 1_555 1_555
C57 C56 1.519 1_555 1_555
H69 C57 0.989 1_555 1_555
H70 C57 0.989 1_555 1_555
C58 C57 1.519 1_555 1_555
H71 C58 0.989 1_555 1_555
H72 C58 0.990 1_555 1_555
C59 O4 1.463 1_555 1_555
H73 C59 0.992 1_555 1_555
H74 C59 0.990 1_555 1_555
S1 U1 3.049 1_555 1_555
S2 U1 2.870 1_555 1_555
O5 C60 1.506 1_555 1_555
C60 H75 0.991 1_555 1_555
H76 C60 0.990 1_555 1_555
C61 C60 1.513 1_555 1_555
H77 C61 0.991 1_555 1_555
H78 C61 0.990 1_555 1_555
O6 C62 1.546 1_555 1_555
C62 H79 0.990 1_555 1_555
H80 C62 0.988 1_555 1_555
C63 C62 1.507 1_555 1_555
H81 C63 0.989 1_555 1_555
H82 C63 0.989 1_555 1_555
C64 C63 1.494 1_555 1_555
H83 C64 0.989 1_555 1_555
H84 C64 0.991 1_555 1_555
C65 O6 1.759 1_555 1_555
H85 C65 0.990 1_555 1_555
H86 C65 0.990 1_555 1_555
U1A S1 3.049 1_555 1_555
O1A U1A 2.166 1_555 1_555
O2A U1A 2.114 1_555 1_555
O3A U1A 2.139 1_555 1_555
N1A U1A 2.590 1_555 1_555
C1A N1A 1.491 1_555 1_555
H1A C1A 0.989 1_555 1_555
H2A C1A 0.990 1_555 1_555
C2A C1A 1.504 1_555 1_555
C3A O1A 1.349 1_555 1_555
C4A C3A 1.410 1_555 1_555
C5A C4A 1.400 1_555 1_555
H3A C5A 0.949 1_555 1_555
C6A C5A 1.382 1_555 1_555
C7A C2A 1.394 1_555 1_555
H4A C7A 0.951 1_555 1_555
C8A N1A 1.504 1_555 1_555
H5A C8A 0.991 1_555 1_555
H6A C8A 0.989 1_555 1_555
C9A C8A 1.501 1_555 1_555
C10A O2A 1.362 1_555 1_555
C11A C10A 1.407 1_555 1_555
C12A C11A 1.399 1_555 1_555
H7A C12A 0.950 1_555 1_555
C13A C12A 1.390 1_555 1_555
C14A C9A 1.398 1_555 1_555
H8A C14A 0.951 1_555 1_555
C15A N1A 1.486 1_555 1_555
H9A C15A 0.990 1_555 1_555
H10A C15A 0.991 1_555 1_555
C16A C15A 1.503 1_555 1_555
C17A O3A 1.354 1_555 1_555
C18A C17A 1.418 1_555 1_555
C19A C18A 1.391 1_555 1_555
H11A C19A 0.950 1_555 1_555
C20A C19A 1.393 1_555 1_555
C21A C16A 1.391 1_555 1_555
H12A C21A 0.949 1_555 1_555
C22A C4A 1.527 1_555 1_555
C23A H13A 1.000 1_555 1_555
C24A H14A 1.000 1_555 1_555
C25A H15A 1.000 1_555 1_555
C26A C22A 1.538 1_555 1_555
H16A C26A 0.991 1_555 1_555
H17A C26A 0.990 1_555 1_555
C27A C23A 1.513 1_555 1_555
H18A C27A 0.989 1_555 1_555
H19A C27A 0.990 1_555 1_555
C28A C24A 1.530 1_555 1_555
H20A C28A 0.990 1_555 1_555
H21A C28A 0.990 1_555 1_555
C29A C22A 1.544 1_555 1_555
H22A C29A 0.990 1_555 1_555
H23A C29A 0.990 1_555 1_555
C30A C23A 1.535 1_555 1_555
H24A C30A 0.991 1_555 1_555
H25A C30A 0.990 1_555 1_555
C31A C22A 1.549 1_555 1_555
H26A C31A 0.989 1_555 1_555
H27A C31A 0.990 1_555 1_555
C32A C6A 1.520 1_555 1_555
H28A C32A 0.980 1_555 1_555
H29A C32A 0.980 1_555 1_555
H30A C32A 0.980 1_555 1_555
C33A C11A 1.534 1_555 1_555
C34A H31A 1.001 1_555 1_555
C35A H32A 1.000 1_555 1_555
C36A H33A 1.000 1_555 1_555
C37A C33A 1.540 1_555 1_555
H34A C37A 0.989 1_555 1_555
H35A C37A 0.990 1_555 1_555
C38A C34A 1.527 1_555 1_555
H36A C38A 0.989 1_555 1_555
H37A C38A 0.989 1_555 1_555
C39A C35A 1.509 1_555 1_555
H38A C39A 0.989 1_555 1_555
H39A C39A 0.990 1_555 1_555
C40A C33A 1.543 1_555 1_555
H40A C40A 0.989 1_555 1_555
H41A C40A 0.991 1_555 1_555
C41A C34A 1.531 1_555 1_555
H42A C41A 0.989 1_555 1_555
H43A C41A 0.991 1_555 1_555
C42A C33A 1.560 1_555 1_555
H44A C42A 0.991 1_555 1_555
H45A C42A 0.990 1_555 1_555
C43A C13A 1.505 1_555 1_555
H46A C43A 0.981 1_555 1_555
H47A C43A 0.980 1_555 1_555
H48A C43A 0.981 1_555 1_555
C44A C18A 1.526 1_555 1_555
C45A H49A 0.998 1_555 1_555
C46A H50A 1.000 1_555 1_555
C47A H51A 0.999 1_555 1_555
C48A C44A 1.551 1_555 1_555
H52A C48A 0.988 1_555 1_555
H53A C48A 0.990 1_555 1_555
C49A C45A 1.502 1_555 1_555
H54A C49A 0.990 1_555 1_555
H55A C49A 0.989 1_555 1_555
C50A C46A 1.513 1_555 1_555
H56A C50A 0.989 1_555 1_555
H57A C50A 0.988 1_555 1_555
C51A C44A 1.541 1_555 1_555
H58A C51A 0.990 1_555 1_555
H59A C51A 0.991 1_555 1_555
C52A C45A 1.520 1_555 1_555
H60A C52A 0.990 1_555 1_555
H61A C52A 0.991 1_555 1_555
C53A C44A 1.536 1_555 1_555
H62A C53A 0.991 1_555 1_555
H63A C53A 0.989 1_555 1_555
C54A C20A 1.498 1_555 1_555
H64A C54A 0.980 1_555 1_555
H65A C54A 0.981 1_555 1_555
H66A C54A 0.978 1_555 1_555
O4A U1A 2.510 1_555 1_555
C56A O4A 1.455 1_555 1_555
H67A C56A 0.991 1_555 1_555
H68A C56A 0.990 1_555 1_555
C57A C56A 1.519 1_555 1_555
H69A C57A 0.989 1_555 1_555
H70A C57A 0.989 1_555 1_555
C58A C57A 1.519 1_555 1_555
H71A C58A 0.989 1_555 1_555
H72A C58A 0.990 1_555 1_555
C59A O4A 1.463 1_555 1_555
H73A C59A 0.992 1_555 1_555
H74A C59A 0.990 1_555 1_555
S2A C55 1.700 1_555 1_555
C60A O5 1.506 1_555 1_555
H75A C60A 0.991 1_555 1_555
H76A C60A 0.990 1_555 1_555
C61A C61 1.281 1_555 1_555
H77A C61A 0.991 1_555 1_555
H78A C61A 0.990 1_555 1_555
C6 C7 1.379 1_555 1_555
C9 C10 1.397 1_555 1_555
C13 C14 1.380 1_555 1_555
C16 C17 1.399 1_555 1_555
C20 C21 1.384 1_555 1_555
C23 C26 1.543 1_555 1_555
C24 C27 1.520 1_555 1_555
C24 C31 1.533 1_555 1_555
C25 C28 1.523 1_555 1_555
C25 C29 1.538 1_555 1_555
C25 C30 1.525 1_555 1_555
C34 C37 1.541 1_555 1_555
C35 C38 1.511 1_555 1_555
C35 C42 1.531 1_555 1_555
C36 C39 1.529 1_555 1_555
C36 C40 1.541 1_555 1_555
C36 C41 1.523 1_555 1_555
C45 C48 1.532 1_555 1_555
C46 C49 1.525 1_555 1_555
C46 C53 1.536 1_555 1_555
C47 C50 1.507 1_555 1_555
C47 C51 1.534 1_555 1_555
C47 C52 1.524 1_555 1_555
C55 S2 1.700 1_555 1_555
C58 C59 1.525 1_555 1_555
C64 C65 1.581 1_555 1_555
U1A S2A 2.870 1_555 1_555
C2A C3A 1.395 1_555 1_555
C6A C7A 1.379 1_555 1_555
C9A C10A 1.397 1_555 1_555
C13A C14A 1.380 1_555 1_555
C16A C17A 1.399 1_555 1_555
C20A C21A 1.384 1_555 1_555
C23A C26A 1.543 1_555 1_555
C24A C27A 1.520 1_555 1_555
C24A C31A 1.533 1_555 1_555
C25A C28A 1.523 1_555 1_555
C25A C29A 1.538 1_555 1_555
C25A C30A 1.525 1_555 1_555
C34A C37A 1.541 1_555 1_555
C35A C38A 1.511 1_555 1_555
C35A C42A 1.531 1_555 1_555
C36A C39A 1.529 1_555 1_555
C36A C40A 1.541 1_555 1_555
C36A C41A 1.523 1_555 1_555
C45A C48A 1.532 1_555 1_555
C46A C49A 1.525 1_555 1_555
C46A C53A 1.536 1_555 1_555
C47A C50A 1.507 1_555 1_555
C47A C51A 1.534 1_555 1_555
C47A C52A 1.524 1_555 1_555
C58A C59A 1.525 1_555 1_555
C60A C61A 1.513 1_555 1_555
#END

data_CSD_CIF_QEDPOE
_audit_creation_date 2001-05-08
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD QEDPOE
_database_code_depnum_ccdc_archive 'CCDC 150558'
_chemical_formula_sum 'C15.5 H26 F3 N2 O8.5 Pt1'
_chemical_formula_moiety
;
C14 H23 F3 N2 O8 Pt1,0.5(C3 H6 O1)
;
_journal_coden_Cambridge 9
_journal_volume 39
_journal_year 2000
_journal_page_first 3567
_journal_name_full 'Inorg.Chem. '
loop_
_publ_author_name
"R.Song"
"Kwan Mook Kim"
"Sung Sil Lee"
"Youn Soo Sohn"
_chemical_name_systematic
;
tris(Acetoxy)-trans-(1,2-diaminocyclohexane-N,N')-(trifluoroacetoxy-O)-platinu
m(iv) acetone solvate
;
_cell_volume   4788.544
_exptl_crystal_colour 'pale yellow'
_exptl_crystal_density_diffrn 1.743
_exptl_crystal_description 'block'
_exptl_crystal_preparation 'aqueous solution'
_diffrn_ambient_temperature ?
_diffrn_special_details
;
The study was carried out at room temperature,in the range 283-303K

;
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.045
_refine_ls_wR_factor_gt 0.045
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'C 2/c'
_symmetry_Int_Tables_number 15
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2+x,1/2+y,z
3 x,-y,1/2+z
4 1/2+x,1/2-y,1/2+z
5 -x,-y,-z
6 -1/2-x,-1/2-y,-z
7 -x,y,-1/2-z
8 -1/2-x,-1/2+y,-1/2-z
_cell_length_a 14.279(3)
_cell_length_b 20.516(4)
_cell_length_c 16.732(6)
_cell_angle_alpha 90
_cell_angle_beta 102.33(2)
_cell_angle_gamma 90
_cell_formula_units_Z 8
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
F 0.64
N 0.68
O 0.68
Pt 1.50
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Pt1 Pt 0.10581(3) 0.33598(2) 0.59174(2)
O1 O 0.1190(6) 0.4046(4) 0.6793(5)
O2 O 0.1929(6) 0.3978(4) 0.5484(5)
O3 O -0.0055(6) 0.3888(4) 0.5367(5)
O4 O 0.2241(6) 0.2901(4) 0.6508(4)
O5 O 0.1192(7) 0.3354(5) 0.7820(5)
O6 O 0.2551(7) 0.3237(4) 0.4750(6)
O7 O 0.0107(9) 0.3704(6) 0.4085(6)
O8 O 0.1605(8) 0.2032(5) 0.6989(6)
N1 N 0.0890(7) 0.2675(4) 0.5028(5)
H1 H 0.06540 0.28640 0.45410
H2 H 0.14650 0.25030 0.50110
N2 N 0.0069(7) 0.2802(4) 0.6304(6)
H3 H 0.03650 0.25300 0.67010
H4 H -0.03300 0.30590 0.65130
C1 C 0.1226(10) 0.3895(8) 0.7561(8)
C2 C 0.1336(12) 0.4494(8) 0.8106(8)
H5 H 0.13430 0.48780 0.77790
H6 H 0.19260 0.44660 0.85070
H7 H 0.08080 0.45180 0.83770
C3 C 0.2468(9) 0.3798(6) 0.4995(7)
C4 C 0.2981(12) 0.4362(7) 0.4689(11)
H8 H 0.28250 0.47600 0.49330
H9 H 0.27810 0.43920 0.41040
H10 H 0.36600 0.42920 0.48350
C5 C -0.028(1) 0.3981(6) 0.4581(9)
C6 C -0.1024(10) 0.4481(8) 0.4301(10)
H11 H -0.12500 0.46470 0.47620
H12 H -0.15490 0.42900 0.39180
H13 H -0.07560 0.48310 0.40420
C7 C 0.2252(12) 0.2370(7) 0.6901(8)
C8 C 0.3209(19) 0.2146(11) 0.7264(13)
C9 C 0.0236(9) 0.2148(6) 0.5166(8)
H14 H 0.06260 0.18310 0.55310
C10 C -0.0484(9) 0.2421(6) 0.5622(8)
H15 H -0.08940 0.27270 0.52540
C11 C -0.1125(11) 0.1908(7) 0.5857(10)
H16 H -0.07530 0.16210 0.62660
H17 H -0.16170 0.21130 0.60910
C12 C -0.1574(14) 0.1528(9) 0.5132(13)
H18 H -0.20320 0.18030 0.47710
H19 H -0.19250 0.11670 0.53020
C13 C -0.0866(14) 0.1263(9) 0.4662(12)
H20 H -0.04590 0.09460 0.50010
H21 H -0.12150 0.10380 0.41800
C14 C -0.0242(11) 0.1779(7) 0.4401(8)
H22 H -0.06270 0.20730 0.40090
H23 H 0.02380 0.15790 0.41470
F1 F 0.3311(18) 0.1503(10) 0.7204(16)
F2 F 0.3357(17) 0.2203(16) 0.8057(15)
F3 F 0.3840(13) 0.2404(12) 0.7024(16)
O9 O 0.351(3) 0.445(3) 0.240(3)
C15 C 0.378(6) 0.500(5) 0.236(5)
C16 C 0.397(5) 0.554(4) 0.231(4)
H24 H 0.36830 0.57000 0.17740
H25 H 0.46560 0.55870 0.23990
H26 H 0.37390 0.57910 0.27130
C17 C 0.434(4) 0.496(3) 0.324(4)
H27 H 0.42500 0.45400 0.34580
H28 H 0.41070 0.52900 0.35620
H29 H 0.50050 0.50340 0.32580
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Pt1 O1 2.011 1_555 1_555
O1 C1 1.312 1_555 1_555
O2 Pt1 2.016 1_555 1_555
O3 Pt1 1.981 1_555 1_555
O4 Pt1 2.001 1_555 1_555
O5 C1 1.196 1_555 1_555
O6 C3 1.236 1_555 1_555
O7 C5 1.230 1_555 1_555
O8 C7 1.189 1_555 1_555
N1 Pt1 2.023 1_555 1_555
H1 N1 0.900 1_555 1_555
H2 N1 0.900 1_555 1_555
N2 Pt1 2.028 1_555 1_555
H3 N2 0.901 1_555 1_555
H4 N2 0.900 1_555 1_555
C1 C2 1.518 1_555 1_555
C2 H5 0.960 1_555 1_555
H6 C2 0.960 1_555 1_555
H7 C2 0.960 1_555 1_555
C3 O2 1.291 1_555 1_555
C4 C3 1.516 1_555 1_555
H8 C4 0.960 1_555 1_555
H9 C4 0.961 1_555 1_555
H10 C4 0.959 1_555 1_555
C5 O3 1.300 1_555 1_555
C6 C5 1.479 1_555 1_555
H11 C6 0.960 1_555 1_555
H12 C6 0.960 1_555 1_555
H13 C6 0.960 1_555 1_555
C7 O4 1.271 1_555 1_555
C8 C7 1.447 1_555 1_555
C9 N1 1.479 1_555 1_555
H14 C9 0.980 1_555 1_555
C10 N2 1.467 1_555 1_555
H15 C10 0.981 1_555 1_555
C11 C10 1.501 1_555 1_555
H16 C11 0.971 1_555 1_555
H17 C11 0.970 1_555 1_555
C12 C11 1.469 1_555 1_555
H18 C12 0.971 1_555 1_555
H19 C12 0.970 1_555 1_555
C13 C12 1.509 1_555 1_555
H20 C13 0.970 1_555 1_555
H21 C13 0.970 1_555 1_555
C14 C9 1.518 1_555 1_555
H22 C14 0.971 1_555 1_555
H23 C14 0.971 1_555 1_555
F1 C8 1.333 1_555 1_555
F2 C8 1.303 1_555 1_555
F3 C8 1.186 1_555 1_555
O9 C15 1.199 1_555 1_555
C15 C16 1.148 1_555 1_555
C16 H24 0.961 1_555 1_555
H25 C16 0.964 1_555 1_555
H26 C16 0.961 1_555 1_555
C17 C15 1.520 1_555 1_555
H27 C17 0.955 1_555 1_555
H28 C17 0.967 1_555 1_555
H29 C17 0.956 1_555 1_555
C9 C10 1.513 1_555 1_555
C13 C14 1.507 1_555 1_555
#END

data_CSD_CIF_QEFLUK
_audit_creation_date 2012-12-11
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD QEFLUK
_database_code_depnum_ccdc_archive 'CCDC 878478'
_chemical_formula_sum 'C44.5 H44.5 I3 N6.5 U1'
_chemical_formula_moiety
;
C37 H37 I3 N5 U1,1.5(C5 H5 N1)
;
_journal_coden_Cambridge 580
_journal_volume 45
_journal_year 2012
_journal_page_first 107
_journal_name_full 'Polyhedron '
loop_
_publ_author_name
"J.-C.Berthet"
"J.-M.Onno"
"F.Gupta"
"C.Riviere"
"P.Thuery"
"M.Nierlich"
"C.Madic"
"M.Ephritikhine"
_chemical_name_systematic
;
bis(3,4,7,8-tetramethyl-1,10-phenanthroline)-triiodo-pyridine-uranium(iii) 
pyridine solvate
;
_cell_volume   4669.807
_exptl_crystal_colour 'black'
_exptl_crystal_density_diffrn 1.834
_exptl_crystal_description 'irregular'
_diffrn_ambient_temperature 123
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.0494
_refine_ls_wR_factor_gt 0.0494
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 21/n'
_symmetry_Int_Tables_number 14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2-x,1/2+y,1/2-z
3 -x,-y,-z
4 -1/2+x,-1/2-y,-1/2+z
_cell_length_a 15.1343(12)
_cell_length_b 18.1907(14)
_cell_length_c 18.3316(15)
_cell_angle_alpha 90
_cell_angle_beta 112.285(2)
_cell_angle_gamma 90
_cell_formula_units_Z 4
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
I 1.40
N 0.68
U 1.96
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
U1 U 0.00932(3) 0.054547(19) 0.74773(2)
I1 I 0.22030(5) 0.04864(3) 0.88915(4)
I2 I 0.01533(5) -0.11970(3) 0.77755(4)
I3 I -0.21613(5) 0.01639(4) 0.68533(4)
N1 N 0.0953(6) 0.0107(4) 0.6568(4)
N2 N -0.0581(6) 0.0989(4) 0.5966(4)
N3 N 0.1014(6) 0.1715(4) 0.7235(5)
N4 N -0.0616(6) 0.1869(4) 0.7472(5)
N5 N -0.0239(6) 0.0687(4) 0.8796(5)
N6 N 0.0611(8) 0.4448(6) 0.2619(7)
C1 C 0.1702(7) -0.0345(5) 0.6861(6)
H1 H 0.17760 -0.06030 0.73180
C2 C 0.2387(7) -0.0454(5) 0.6523(6)
C3 C 0.2296(8) -0.0056(5) 0.5845(6)
C4 C 0.1500(7) 0.0411(5) 0.5518(6)
C5 C 0.1320(7) 0.0822(5) 0.4814(6)
H2 H 0.17320 0.07720 0.45480
C6 C 0.0587(7) 0.1270(6) 0.4529(5)
H3 H 0.05010 0.15310 0.40700
C7 C -0.0092(7) 0.1373(5) 0.4905(6)
C8 C -0.0879(8) 0.1866(5) 0.4624(6)
C9 C -0.1504(7) 0.1894(5) 0.5007(6)
C10 C -0.1341(7) 0.1426(5) 0.5670(6)
H4 H -0.17860 0.14260 0.59070
C11 C 0.0042(7) 0.0948(6) 0.5581(5)
C12 C 0.0844(7) 0.0468(5) 0.5894(6)
C13 C 0.3198(8) -0.0994(6) 0.6936(7)
H5 H 0.31450 -0.14100 0.65990
H6 H 0.31560 -0.11560 0.74200
H7 H 0.38000 -0.07550 0.70470
C14 C 0.3065(8) -0.0114(6) 0.5525(7)
H8 H 0.36390 0.01070 0.58880
H9 H 0.28680 0.01350 0.50270
H10 H 0.31820 -0.06230 0.54540
C15 C -0.1012(9) 0.2354(6) 0.3921(6)
H11 H -0.15990 0.26230 0.37820
H12 H -0.10320 0.20560 0.34830
H13 H -0.04880 0.26930 0.40520
C16 C -0.2368(8) 0.2410(6) 0.4765(6)
H14 H -0.21520 0.29100 0.48410
H15 H -0.27330 0.23100 0.50820
H16 H -0.27590 0.23320 0.42200
C17 C 0.1839(7) 0.1659(6) 0.7135(6)
H17 H 0.22360 0.12710 0.73910
C18 C 0.2169(8) 0.2121(5) 0.6685(6)
C19 C 0.1594(8) 0.2747(6) 0.6351(6)
C20 C 0.0740(8) 0.2850(5) 0.6470(6)
C21 C 0.0105(9) 0.3454(6) 0.6164(6)
H18 H 0.02590 0.38020 0.58600
C22 C -0.0693(9) 0.3542(6) 0.6290(6)
H19 H -0.10700 0.39530 0.60830
C23 C -0.0995(8) 0.3022(5) 0.6739(6)
C24 C -0.1847(9) 0.3080(6) 0.6866(7)
C25 C -0.2056(9) 0.2557(7) 0.7337(7)
C26 C -0.1425(8) 0.1956(6) 0.7612(6)
H20 H -0.15760 0.15980 0.79070
C27 C -0.0412(8) 0.2400(5) 0.7047(6)
C28 C 0.0487(7) 0.2322(5) 0.6935(5)
C29 C 0.3087(8) 0.1956(6) 0.6601(7)
H21 H 0.29650 0.18170 0.60660
H22 H 0.34030 0.15600 0.69480
H23 H 0.34870 0.23850 0.67350
C30 C 0.1916(10) 0.3263(7) 0.5843(8)
H24 H 0.25740 0.31710 0.59360
H25 H 0.18420 0.37630 0.59760
H26 H 0.15330 0.31790 0.52970
C31 C -0.2544(9) 0.3709(7) 0.6504(7)
H27 H -0.31360 0.36130 0.65650
H28 H -0.26580 0.37500 0.59540
H29 H -0.22770 0.41610 0.67660
C32 C -0.2948(10) 0.2574(8) 0.7541(10)
H30 H -0.29180 0.29930 0.78690
H31 H -0.29780 0.21330 0.78170
H32 H -0.35070 0.26090 0.70650
C33 C -0.0827(7) 0.0225(6) 0.8958(6)
H33 H -0.10190 -0.01970 0.86510
C34 C -0.1167(8) 0.0334(6) 0.9553(6)
H34 H -0.15830 0.00000 0.96390
C35 C -0.0867(8) 0.0960(7) 1.0016(6)
H35 H -0.10880 0.10620 1.04140
C36 C -0.0229(8) 0.1429(6) 0.9872(6)
H36 H -0.00050 0.18450 1.01830
C37 C 0.0070(8) 0.1279(5) 0.9269(6)
H37 H 0.05020 0.15960 0.91830
C38 C -0.0324(9) 0.4490(7) 0.2590(8)
H38 H -0.08460 0.45190 0.21140
C39 C -0.0424(10) 0.4485(7) 0.3266(8)
H39 H -0.10410 0.45230 0.32560
C40 C 0.0299(9) 0.4428(7) 0.3980(8)
H40 H 0.01740 0.44190 0.44390
C41 C 0.1220(9) 0.4384(7) 0.4013(8)
H41 H 0.17310 0.43470 0.44950
C42 C 0.1370(9) 0.4396(7) 0.3324(7)
H42 H 0.19880 0.43690 0.33340
N7 N 0.5556(9) 0.1805(6) 0.4921(8)
C43 C 0.5724(9) 0.1266(8) 0.5496(6)
H43 H 0.61630 0.13510 0.60050
C44 C 0.5237(11) 0.0601(7) 0.5310(7)
H44 H 0.53500 0.02410 0.56950
C45 C 0.4581(10) 0.0475(6) 0.4550(8)
H45 H 0.42550 0.00300 0.44250
C46 C 0.4413(9) 0.1014(8) 0.3975(6)
H46 H 0.39740 0.09290 0.34660
C47 C 0.490(1) 0.1679(7) 0.4160(7)
H47 H 0.47880 0.20390 0.37760
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
U1 I1 3.263 1_555 1_555
I2 U1 3.212 1_555 1_555
I3 U1 3.236 1_555 1_555
N1 U1 2.599 1_555 1_555
N2 U1 2.688 1_555 1_555
N3 U1 2.671 1_555 1_555
N4 U1 2.635 1_555 1_555
N5 U1 2.662 1_555 1_555
N6 C38 1.398 1_555 1_555
C1 N1 1.337 1_555 1_555
H1 C1 0.929 1_555 1_555
C2 C1 1.409 1_555 1_555
C3 C2 1.399 1_555 1_555
C4 C3 1.409 1_555 1_555
C5 C4 1.425 1_555 1_555
H2 C5 0.930 1_555 1_555
C6 C5 1.315 1_555 1_555
H3 C6 0.931 1_555 1_555
C7 C6 1.450 1_555 1_555
C8 C7 1.422 1_555 1_555
C9 C8 1.376 1_555 1_555
C10 N2 1.333 1_555 1_555
H4 C10 0.930 1_555 1_555
C11 N2 1.377 1_555 1_555
C12 N1 1.353 1_555 1_555
C13 C2 1.530 1_555 1_555
H5 C13 0.961 1_555 1_555
H6 C13 0.960 1_555 1_555
H7 C13 0.959 1_555 1_555
C14 C3 1.492 1_555 1_555
H8 C14 0.960 1_555 1_555
H9 C14 0.960 1_555 1_555
H10 C14 0.961 1_555 1_555
C15 C8 1.514 1_555 1_555
H11 C15 0.960 1_555 1_555
H12 C15 0.960 1_555 1_555
H13 C15 0.960 1_555 1_555
C16 C9 1.532 1_555 1_555
H14 C16 0.959 1_555 1_555
H15 C16 0.959 1_555 1_555
H16 C16 0.959 1_555 1_555
C17 N3 1.333 1_555 1_555
H17 C17 0.930 1_555 1_555
C18 C17 1.396 1_555 1_555
C19 C18 1.423 1_555 1_555
C20 C19 1.402 1_555 1_555
C21 C20 1.427 1_555 1_555
H18 C21 0.930 1_555 1_555
C22 C21 1.323 1_555 1_555
H19 C22 0.930 1_555 1_555
C23 C22 1.438 1_555 1_555
C24 C23 1.398 1_555 1_555
C25 C24 1.399 1_555 1_555
C26 N4 1.352 1_555 1_555
H20 C26 0.929 1_555 1_555
C27 N4 1.348 1_555 1_555
C28 N3 1.351 1_555 1_555
C29 C18 1.485 1_555 1_555
H21 C29 0.960 1_555 1_555
H22 C29 0.960 1_555 1_555
H23 C29 0.961 1_555 1_555
C30 C19 1.526 1_555 1_555
H24 C30 0.959 1_555 1_555
H25 C30 0.959 1_555 1_555
H26 C30 0.960 1_555 1_555
C31 C24 1.527 1_555 1_555
H27 C31 0.960 1_555 1_555
H28 C31 0.959 1_555 1_555
H29 C31 0.961 1_555 1_555
C32 C25 1.532 1_555 1_555
H30 C32 0.961 1_555 1_555
H31 C32 0.959 1_555 1_555
H32 C32 0.960 1_555 1_555
C33 N5 1.337 1_555 1_555
H33 C33 0.931 1_555 1_555
C34 C33 1.385 1_555 1_555
H34 C34 0.930 1_555 1_555
C35 C34 1.390 1_555 1_555
H35 C35 0.929 1_555 1_555
C36 C35 1.387 1_555 1_555
H36 C36 0.931 1_555 1_555
C37 N5 1.350 1_555 1_555
H37 C37 0.929 1_555 1_555
C38 H38 0.930 1_555 1_555
C39 C38 1.304 1_555 1_555
H39 C39 0.930 1_555 1_555
C40 C39 1.355 1_555 1_555
H40 C40 0.930 1_555 1_555
C41 C40 1.374 1_555 1_555
H41 C41 0.930 1_555 1_555
C42 N6 1.368 1_555 1_555
H42 C42 0.930 1_555 1_555
N7 C43 1.391 1_555 1_555
C43 H43 0.930 1_555 1_555
C44 C43 1.390 1_555 1_555
H44 C44 0.930 1_555 1_555
C45 C44 1.389 1_555 1_555
H45 C45 0.930 1_555 1_555
C46 C45 1.391 1_555 1_555
H46 C46 0.930 1_555 1_555
C47 N7 1.391 1_555 1_555
H47 C47 0.929 1_555 1_555
C4 C12 1.411 1_555 1_555
C7 C11 1.409 1_555 1_555
C9 C10 1.427 1_555 1_555
C11 C12 1.427 1_555 1_555
C20 C28 1.429 1_555 1_555
C23 C27 1.414 1_555 1_555
C25 C26 1.413 1_555 1_555
C27 C28 1.458 1_555 1_555
C36 C37 1.371 1_555 1_555
C41 C42 1.366 1_555 1_555
C46 C47 1.390 1_555 1_555
#END

data_CSD_CIF_QEJQUS
_audit_creation_date 2006-09-20
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD QEJQUS
_database_code_depnum_ccdc_archive 'CCDC 614572'
_chemical_formula_sum 'C13 H13 N1'
_chemical_formula_moiety
;
C13 H13 N1
;
_journal_coden_Cambridge 1336
_journal_volume 8
_journal_year 2006
_journal_page_first 2167
_journal_name_full 'Org.Lett. '
loop_
_publ_author_name
"A.B.Smith III"
"L.Kurti"
"A.H.Davulcu"
_chemical_name_systematic
;
1,2,7,8-Tetrahydro-6H-8b-azadicyclopenta(a,cd)indene
;
_chemical_melting_point 382.15
_cell_volume    968.663
_exptl_crystal_density_diffrn 1.257
_exptl_special_details
;
Melting point range 382.15-383.15K

;
_diffrn_ambient_temperature 143
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.0371
_refine_ls_wR_factor_gt 0.0371
_symmetry_cell_setting orthorhombic
_symmetry_space_group_name_H-M 'P n m a'
_symmetry_Int_Tables_number 62
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2+x,1/2-y,1/2-z
3 -x,1/2+y,-z
4 1/2-x,-y,1/2+z
5 -x,-y,-z
6 -1/2-x,-1/2+y,-1/2+z
7 x,-1/2-y,z
8 -1/2+x,y,-1/2-z
_cell_length_a 9.0004(8)
_cell_length_b 6.8284(6)
_cell_length_c 15.7613(14)
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
N 0.68
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C 0.7105(2) 0.75000 0.60091(11)
C2 C 0.7623(2) 0.75000 0.69067(11)
H1 H 0.72870 0.63410 0.72070
H2 H 0.72870 0.86590 0.72070
C3 C 0.9329(2) 0.75000 0.67937(12)
H3 H 0.97500 0.63490 0.70630
H4 H 0.97500 0.86510 0.70630
C4 C 0.9718(2) 0.75000 0.58347(12)
H5 H 1.02820 0.86570 0.56810
H6 H 1.02820 0.63430 0.56810
C5 C 0.8224(2) 0.75000 0.54171(11)
C6 C 0.7546(2) 0.75000 0.45871(11)
C7 C 0.7849(2) 0.75000 0.37055(11)
H7 H 0.88230 0.75000 0.35080
C8 C 0.6667(2) 0.75000 0.31431(12)
H8 H 0.68810 0.75000 0.25660
C9 C 0.5152(2) 0.75000 0.33884(11)
H9 H 0.44010 0.75000 0.29830
C10 C 0.4819(2) 0.75000 0.42470(11)
C11 C 0.6031(2) 0.75000 0.47682(10)
C12 C 0.3462(2) 0.75000 0.48213(11)
H10 H 0.28580 0.63450 0.47230
H11 H 0.28580 0.86550 0.47230
C13 C 0.4111(2) 0.75000 0.57518(11)
H12 H 0.37980 0.86570 0.60610
H13 H 0.37980 0.63430 0.60610
N1 N 0.57358(17) 0.75000 0.56171(9)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
C1 C2 1.490 1_555 1_555
C2 H1 0.970 1_555 1_555
H2 C2 0.970 1_555 1_555
C3 C2 1.546 1_555 1_555
H3 C3 0.970 1_555 1_555
H4 C3 0.970 1_555 1_555
C4 C3 1.552 1_555 1_555
H5 C4 0.970 1_555 1_555
H6 C4 0.970 1_555 1_555
C5 C1 1.373 1_555 1_555
C6 C5 1.444 1_555 1_555
C7 C6 1.416 1_555 1_555
H7 C7 0.930 1_555 1_555
C8 C7 1.385 1_555 1_555
H8 C8 0.930 1_555 1_555
C9 C8 1.417 1_555 1_555
H9 C9 0.930 1_555 1_555
C10 C9 1.386 1_555 1_555
C11 C6 1.393 1_555 1_555
C12 C10 1.520 1_555 1_555
H10 C12 0.970 1_555 1_555
H11 C12 0.970 1_555 1_555
C13 C12 1.579 1_555 1_555
H12 C13 0.970 1_555 1_555
H13 C13 0.970 1_555 1_555
N1 C1 1.379 1_555 1_555
C4 C5 1.497 1_555 1_555
C10 C11 1.366 1_555 1_555
C11 N1 1.364 1_555 1_555
C13 N1 1.478 1_555 1_555
#END

data_CSD_CIF_QEQKIH
_audit_creation_date 2007-01-05
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD QEQKIH
_database_code_depnum_ccdc_archive 'CCDC 616040'
_chemical_formula_sum 'C20 H14 O6'
_chemical_formula_moiety
;
C20 H14 O6
;
_journal_coden_Cambridge 1220
_journal_volume 12
_journal_year 2006
_journal_page_first 7313
_journal_name_full 'Chem.-Eur.J. '
loop_
_publ_author_name
"E.R.Zubarev"
"E.D.Sone"
"S.I.Stupp"
_chemical_name_systematic
;
1,3-bis((3-hydroxybenzoyl)oxy)benzene
;
_cell_volume   1575.916
_exptl_special_details
;
The author has supplied corrected cell volumes

;
_exptl_crystal_preparation 'ethyl acetate'
_diffrn_ambient_temperature 193
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.037
_refine_ls_wR_factor_gt 0.037
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 21/n'
_symmetry_Int_Tables_number 14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2-x,1/2+y,1/2-z
3 -x,-y,-z
4 -1/2+x,-1/2-y,-1/2+z
_cell_length_a 3.9395
_cell_length_b 31.8593
_cell_length_c 12.5972
_cell_angle_alpha 90
_cell_angle_beta 94.628
_cell_angle_gamma 90
_cell_formula_units_Z 4
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
O 0.68
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
O1 O 0.01709 0.40520 0.68450
O2 O -0.17688 0.34487 1.02364
O3 O -0.26399 0.46719 0.65176
O4 O -0.52349 0.46092 0.24965
H1 H -0.61354 0.48173 0.27722
O5 O 0.03119 0.29283 0.92725
O6 O -0.70047 0.27631 1.32256
H2 H -0.77280 0.25650 1.35853
C1 C 0.03250 0.41220 0.79673
C2 C -0.08488 0.37727 0.84885
H3 H -0.18263 0.35397 0.81048
C3 C -0.05188 0.37791 0.96369
C4 C 0.10490 0.41204 1.01603
H4 H 0.14547 0.41177 1.09140
C5 C 0.20013 0.44575 0.95955
H5 H 0.27805 0.47025 0.99703
C6 C 0.18796 0.44578 0.84928
H6 H 0.28317 0.46812 0.81147
C7 C -0.15778 0.43511 0.62361
C8 C -0.15981 0.42235 0.50717
C9 C -0.32958 0.44882 0.43293
H7 H -0.43070 0.47399 0.45571
C10 C -0.35150 0.43851 0.32551
C11 C -0.24905 0.39880 0.29538
H8 H -0.31105 0.38922 0.22506
C12 C -0.06056 0.37310 0.36480
H9 H 0.05086 0.34896 0.34012
C13 C -0.03661 0.38383 0.47634
H10 H 0.06220 0.36478 0.52798
C14 C -0.13967 0.30288 1.00315
C15 C -0.28491 0.27484 1.07351
C16 C -0.42368 0.28881 1.16516
H11 H -0.42833 0.31792 1.18130
C17 C -0.55450 0.25991 1.23237
C18 C -0.56392 0.21692 1.21342
H12 H -0.66308 0.19803 1.26039
C19 C -0.41939 0.20274 1.12123
H13 H -0.41642 0.17354 1.10604
C20 C -0.27802 0.23144 1.05066
H14 H -0.18002 0.22158 0.98885
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
O1 C1 1.428 1_555 1_555
O2 C3 1.407 1_555 1_555
O3 C7 1.170 1_555 1_555
O4 H1 0.840 1_555 1_555
O5 C14 1.254 1_555 1_555
O6 H2 0.840 1_555 1_555
C1 C2 1.390 1_555 1_555
C2 H3 0.950 1_555 1_555
C3 C2 1.442 1_555 1_555
C4 C3 1.390 1_555 1_555
H4 C4 0.950 1_555 1_555
C5 C4 1.358 1_555 1_555
H5 C5 0.950 1_555 1_555
C6 C1 1.376 1_555 1_555
H6 C6 0.950 1_555 1_555
C7 O1 1.373 1_555 1_555
C8 C7 1.522 1_555 1_555
C9 C8 1.390 1_555 1_555
H7 C9 0.950 1_555 1_555
C10 O4 1.333 1_555 1_555
C11 C10 1.390 1_555 1_555
H8 C11 0.950 1_555 1_555
C12 C11 1.372 1_555 1_555
H9 C12 0.950 1_555 1_555
C13 C8 1.387 1_555 1_555
H10 C13 0.950 1_555 1_555
C14 O2 1.373 1_555 1_555
C15 C14 1.412 1_555 1_555
C16 C15 1.390 1_555 1_555
H11 C16 0.950 1_555 1_555
C17 O6 1.414 1_555 1_555
C18 C17 1.390 1_555 1_555
H12 C18 0.950 1_555 1_555
C19 C18 1.408 1_555 1_555
H13 C19 0.950 1_555 1_555
C20 C15 1.413 1_555 1_555
H14 C20 0.950 1_555 1_555
C5 C6 1.386 1_555 1_555
C9 C10 1.388 1_555 1_555
C12 C13 1.442 1_555 1_555
C16 C17 1.379 1_555 1_555
C19 C20 1.420 1_555 1_555
#END

data_CSD_CIF_QINYER
_audit_creation_date 2001-07-02
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD QINYER
_chemical_formula_sum 'C76 H74 O1 P4 Ru2'
_chemical_formula_moiety
;
C72 H66 P4 Ru2,C4 H8 O1
;
_journal_coden_Cambridge 579
_journal_volume 19
_journal_year 2000
_journal_page_first 1652
_journal_name_full 'Organometallics '
loop_
_publ_author_name
"K.Abdur-Rashid"
"D.G.Gusev"
"A.J.Lough"
"R.H.Morris"
_chemical_name_systematic
;
tris(μ₂-Hydrido)-(η²-dihydrogen)-hydrido-tetrakis(triphenylphosphine)-di
-ruthenium tetrahydrofuran solvate
;
_cell_volume   6455.824
_exptl_crystal_density_diffrn 1.368
_exptl_crystal_preparation 'tetrahydrofuran/pentane'
_diffrn_ambient_temperature 100
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.045
_refine_ls_wR_factor_gt 0.045
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 21/n'
_symmetry_Int_Tables_number 14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2-x,1/2+y,1/2-z
3 -x,-y,-z
4 -1/2+x,-1/2-y,-1/2+z
_cell_length_a 14.7037(3)
_cell_length_b 20.7219(7)
_cell_length_c 21.3139(6)
_cell_angle_alpha 90
_cell_angle_beta 96.224(2)
_cell_angle_gamma 90
_cell_formula_units_Z 4
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.30
O 0.68
P 1.05
Ru 1.40
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Ru1 Ru 0.3960(1) 0.7025(1) 0.1622(1)
Ru2 Ru 0.5620(1) 0.6644(1) 0.1770(1)
P1 P 0.3328(1) 0.7967(1) 0.1879(1)
P2 P 0.2905(1) 0.6349(1) 0.1912(1)
P3 P 0.6377(1) 0.6487(1) 0.0896(1)
P4 P 0.6773(1) 0.7089(1) 0.2444(1)
C1 C 0.3749(3) 0.8660(2) 0.1446(2)
C2 C 0.3667(4) 0.9280(3) 0.1632(2)
C3 C 0.4020(5) 0.9792(3) 0.1307(3)
C4 C 0.4471(4) 0.9652(4) 0.0778(3)
C5 C 0.4541(4) 0.9042(4) 0.0578(3)
C6 C 0.4196(3) 0.8544(3) 0.0911(2)
C7 C 0.3596(2) 0.8262(2) 0.2697(2)
C8 C 0.4431(3) 0.8083(2) 0.3018(2)
C9 C 0.4691(3) 0.8298(2) 0.3629(2)
C10 C 0.4103(3) 0.8681(2) 0.3932(2)
C11 C 0.3272(3) 0.8859(2) 0.3621(2)
C12 C 0.3022(3) 0.8661(2) 0.3007(2)
C13 C 0.2084(3) 0.8090(2) 0.1757(2)
C14 C 0.1541(3) 0.7842(2) 0.2196(2)
C15 C 0.0583(3) 0.7867(2) 0.2081(2)
C16 C 0.0178(3) 0.8148(2) 0.1536(2)
C17 C 0.0707(3) 0.8400(2) 0.1100(2)
C18 C 0.1654(3) 0.8369(2) 0.1207(2)
C19 C 0.2528(2) 0.6478(2) 0.2699(2)
C20 C 0.1624(3) 0.6413(2) 0.2832(2)
C21 C 0.1375(3) 0.6582(2) 0.3417(2)
C22 C 0.2027(3) 0.6820(2) 0.3879(2)
C23 C 0.2919(3) 0.6882(2) 0.3757(2)
C24 C 0.3169(3) 0.6718(2) 0.3167(2)
C25 C 0.1833(2) 0.6152(2) 0.1420(2)
C26 C 0.1476(3) 0.6563(2) 0.0938(2)
C27 C 0.0685(3) 0.6404(2) 0.0554(2)
C28 C 0.0241(3) 0.5829(2) 0.0651(2)
C29 C 0.0584(2) 0.5414(2) 0.1122(2)
C30 C 0.1378(2) 0.5571(2) 0.1503(2)
C31 C 0.3413(2) 0.5538(2) 0.1984(2)
C32 C 0.3661(2) 0.5232(2) 0.2550(2)
C33 C 0.4103(3) 0.4638(2) 0.2572(2)
C34 C 0.4300(3) 0.4346(2) 0.2020(2)
C35 C 0.4049(2) 0.4644(2) 0.1445(2)
C36 C 0.3612(2) 0.5233(2) 0.1427(2)
C37 C 0.5552(2) 0.6428(2) 0.0182(2)
C38 C 0.4945(2) 0.5901(2) 0.0135(2)
C39 C 0.4273(3) 0.5848(2) -0.0366(2)
C40 C 0.4186(3) 0.6315(2) -0.0830(2)
C41 C 0.4775(3) 0.6829(2) -0.0797(2)
C42 C 0.5463(3) 0.6884(2) -0.0295(2)
C43 C 0.7075(2) 0.5762(2) 0.0801(2)
C44 C 0.7298(2) 0.5573(2) 0.0207(2)
C45 C 0.7847(3) 0.5043(2) 0.0138(2)
C46 C 0.8175(3) 0.4679(2) 0.0655(2)
C47 C 0.7956(3) 0.4856(2) 0.1249(2)
C48 C 0.7412(3) 0.5395(2) 0.1321(2)
C49 C 0.7125(3) 0.7140(2) 0.0679(2)
C50 C 0.7988(3) 0.7048(2) 0.0472(2)
C51 C 0.8515(3) 0.7580(2) 0.0344(2)
C52 C 0.8200(3) 0.8189(2) 0.0409(2)
C53 C 0.7353(3) 0.8294(2) 0.0609(2)
C54 C 0.6818(3) 0.7773(2) 0.0745(2)
C55 C 0.7094(2) 0.7933(2) 0.2316(2)
C56 C 0.6388(3) 0.8367(2) 0.2128(2)
C57 C 0.6558(3) 0.9013(2) 0.2049(2)
C58 C 0.7449(3) 0.9248(2) 0.2158(2)
C59 C 0.8153(3) 0.8830(2) 0.2341(2)
C60 C 0.7978(3) 0.8183(2) 0.2426(2)
C61 C 0.7863(3) 0.6653(2) 0.2530(2)
C62 C 0.8479(2) 0.6708(2) 0.2078(2)
C63 C 0.9234(3) 0.6310(2) 0.2092(2)
C64 C 0.9382(3) 0.5838(2) 0.2550(2)
C65 C 0.8799(3) 0.5794(2) 0.3013(2)
C66 C 0.8050(3) 0.6192(2) 0.3004(2)
C67 C 0.6560(3) 0.7136(2) 0.3288(2)
C68 C 0.7110(3) 0.7519(2) 0.3708(2)
C69 C 0.6986(3) 0.7531(3) 0.4344(2)
C70 C 0.6316(3) 0.7166(2) 0.4565(2)
C71 C 0.5770(3) 0.6787(2) 0.4161(2)
C72 C 0.5892(3) 0.6762(2) 0.3523(2)
O1 O 0.8626(7) 0.9819(4) -0.0344(5)
C73 C 0.7970(7) 1.0203(7) -0.0070(5)
C74 C 0.8099(5) 1.0156(4) 0.0636(4)
C75 C 0.9012(6) 0.9845(4) 0.0725(4)
C76 C 0.9196(3) 0.9547(2) 0.0180(2)
H1 H 0.519(3) 0.728(2) 0.150(2)
H2 H 0.486(3) 0.678(2) 0.227(2)
H3 H 0.461(2) 0.6375(18) 0.1368(16)
H4 H 0.338(2) 0.7144(19) 0.0964(17)
H5 H 0.591(3) 0.595(2) 0.2281(17)
H6 H 0.585(3) 0.5785(15) 0.184(2)
H7 H 0.33670 0.93680 0.19850
H8 H 0.39580 1.02150 0.14400
H9 H 0.47250 0.99860 0.05630
H10 H 0.48200 0.89550 0.02160
H11 H 0.42640 0.81220 0.07760
H12 H 0.48220 0.78150 0.28220
H13 H 0.52590 0.81850 0.38340
H14 H 0.42690 0.88180 0.43440
H15 H 0.28750 0.91140 0.38250
H16 H 0.24660 0.87950 0.27980
H17 H 0.18140 0.76580 0.25670
H18 H 0.02240 0.76940 0.23720
H19 H -0.04560 0.81690 0.14620
H20 H 0.04290 0.85910 0.07340
H21 H 0.20070 0.85350 0.09080
H22 H 0.11850 0.62540 0.25240
H23 H 0.07710 0.65360 0.35010
H24 H 0.18580 0.69380 0.42710
H25 H 0.33570 0.70340 0.40690
H26 H 0.37730 0.67690 0.30850
H27 H 0.17730 0.69500 0.08720
H28 H 0.04540 0.66830 0.02330
H29 H -0.02920 0.57230 0.03970
H30 H 0.02830 0.50280 0.11850
H31 H 0.16120 0.52860 0.18170
H32 H 0.35320 0.54260 0.29240
H33 H 0.42650 0.44370 0.29580
H34 H 0.46000 0.39500 0.20340
H35 H 0.41750 0.44470 0.10720
H36 H 0.34470 0.54320 0.10410
H37 H 0.49990 0.55840 0.04450
H38 H 0.38750 0.54980 -0.03910
H39 H 0.37290 0.62810 -0.11660
H40 H 0.47160 0.71420 -0.11110
H41 H 0.58660 0.72310 -0.02810
H42 H 0.70740 0.58090 -0.01480
H43 H 0.79960 0.49300 -0.02600
H44 H 0.85400 0.43190 0.06070
H45 H 0.81740 0.46120 0.16000
H46 H 0.72730 0.55110 0.17210
H47 H 0.82080 0.66330 0.04220
H48 H 0.90910 0.75170 0.02120
H49 H 0.85590 0.85380 0.03180
H50 H 0.71420 0.87120 0.06530
H51 H 0.62480 0.78450 0.08830
H52 H 0.57910 0.82150 0.20540
H53 H 0.60780 0.92930 0.19240
H54 H 0.75670 0.96850 0.21070
H55 H 0.87500 0.89840 0.24080
H56 H 0.84600 0.79080 0.25600
H57 H 0.83790 0.70180 0.17620
H58 H 0.96440 0.63600 0.17930
H59 H 0.98690 0.55530 0.25460
H60 H 0.89130 0.54920 0.33340
H61 H 0.76610 0.61530 0.33180
H62 H 0.75670 0.77700 0.35620
H63 H 0.73600 0.77880 0.46210
H64 H 0.62320 0.71770 0.49910
H65 H 0.53110 0.65420 0.43130
H66 H 0.55240 0.64940 0.32530
H67 H 0.73590 1.00580 -0.02250
H68 H 0.80300 1.06490 -0.01960
H69 H 0.81050 1.05780 0.08330
H70 H 0.76330 0.98900 0.07960
H71 H 0.94770 1.01680 0.08440
H72 H 0.90270 0.95300 0.10620
H73 H 0.90780 0.90880 0.02070
H74 H 0.98350 0.96060 0.01200
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Ru1 Ru2 2.552 1_555 1_555
Ru2 P3 2.294 1_555 1_555
P1 Ru1 2.255 1_555 1_555
P2 Ru1 2.227 1_555 1_555
P3 C37 1.844 1_555 1_555
P4 Ru2 2.293 1_555 1_555
C1 P1 1.850 1_555 1_555
C2 C1 1.354 1_555 1_555
C3 C2 1.397 1_555 1_555
C4 C3 1.399 1_555 1_555
C5 C4 1.341 1_555 1_555
C6 C1 1.397 1_555 1_555
C7 P1 1.849 1_555 1_555
C8 C7 1.390 1_555 1_555
C9 C8 1.390 1_555 1_555
C10 C9 1.384 1_555 1_555
C11 C10 1.376 1_555 1_555
C12 C7 1.398 1_555 1_555
C13 P1 1.837 1_555 1_555
C14 C13 1.392 1_555 1_555
C15 C14 1.404 1_555 1_555
C16 C15 1.376 1_555 1_555
C17 C16 1.378 1_555 1_555
C18 C13 1.396 1_555 1_555
C19 P2 1.842 1_555 1_555
C20 C19 1.395 1_555 1_555
C21 C20 1.382 1_555 1_555
C22 C21 1.388 1_555 1_555
C23 C22 1.371 1_555 1_555
C24 C19 1.388 1_555 1_555
C25 P2 1.842 1_555 1_555
C26 C25 1.393 1_555 1_555
C27 C26 1.387 1_555 1_555
C28 C27 1.385 1_555 1_555
C29 C28 1.375 1_555 1_555
C30 C25 1.398 1_555 1_555
C31 P2 1.839 1_555 1_555
C32 C31 1.377 1_555 1_555
C33 C32 1.390 1_555 1_555
C34 C33 1.381 1_555 1_555
C35 C34 1.386 1_555 1_555
C36 C31 1.403 1_555 1_555
C37 C38 1.407 1_555 1_555
C38 C39 1.378 1_555 1_555
C39 C40 1.380 1_555 1_555
C40 C41 1.370 1_555 1_555
C41 C42 1.395 1_555 1_555
C42 C37 1.384 1_555 1_555
C43 P3 1.843 1_555 1_555
C44 C43 1.398 1_555 1_555
C45 C44 1.380 1_555 1_555
C46 C45 1.379 1_555 1_555
C47 C46 1.389 1_555 1_555
C48 C43 1.390 1_555 1_555
C49 P3 1.834 1_555 1_555
C50 C49 1.401 1_555 1_555
C51 C50 1.391 1_555 1_555
C52 C51 1.357 1_555 1_555
C53 C52 1.377 1_555 1_555
C54 C49 1.399 1_555 1_555
C55 P4 1.840 1_555 1_555
C56 C55 1.399 1_555 1_555
C57 C56 1.375 1_555 1_555
C58 C57 1.393 1_555 1_555
C59 C58 1.373 1_555 1_555
C60 C55 1.395 1_555 1_555
C61 P4 1.832 1_555 1_555
C62 C61 1.397 1_555 1_555
C63 C62 1.381 1_555 1_555
C64 C63 1.382 1_555 1_555
C65 C64 1.379 1_555 1_555
C66 C61 1.396 1_555 1_555
C67 P4 1.862 1_555 1_555
C68 C67 1.389 1_555 1_555
C69 C68 1.387 1_555 1_555
C70 C69 1.366 1_555 1_555
C71 C70 1.361 1_555 1_555
C72 C67 1.387 1_555 1_555
O1 C73 1.424 1_555 1_555
C73 C74 1.499 1_555 1_555
C74 C75 1.483 1_555 1_555
C75 C76 1.368 1_555 1_555
C76 O1 1.437 1_555 1_555
H1 Ru1 1.929 1_555 1_555
H2 Ru1 1.876 1_555 1_555
H3 Ru1 1.770 1_555 1_555
H4 Ru1 1.580 1_555 1_555
H5 Ru2 1.826 1_555 1_555
H6 Ru2 1.815 1_555 1_555
H7 C2 0.931 1_555 1_555
H8 C3 0.929 1_555 1_555
H9 C4 0.930 1_555 1_555
H10 C5 0.930 1_555 1_555
H11 C6 0.929 1_555 1_555
H12 C8 0.930 1_555 1_555
H13 C9 0.930 1_555 1_555
H14 C10 0.930 1_555 1_555
H15 C11 0.930 1_555 1_555
H16 C12 0.930 1_555 1_555
H17 C14 0.929 1_555 1_555
H18 C15 0.929 1_555 1_555
H19 C16 0.929 1_555 1_555
H20 C17 0.929 1_555 1_555
H21 C18 0.930 1_555 1_555
H22 C20 0.930 1_555 1_555
H23 C21 0.930 1_555 1_555
H24 C22 0.930 1_555 1_555
H25 C23 0.929 1_555 1_555
H26 C24 0.930 1_555 1_555
H27 C26 0.931 1_555 1_555
H28 C27 0.931 1_555 1_555
H29 C28 0.929 1_555 1_555
H30 C29 0.931 1_555 1_555
H31 C30 0.930 1_555 1_555
H32 C32 0.930 1_555 1_555
H33 C33 0.930 1_555 1_555
H34 C34 0.931 1_555 1_555
H35 C35 0.930 1_555 1_555
H36 C36 0.929 1_555 1_555
H37 C38 0.929 1_555 1_555
H38 C39 0.930 1_555 1_555
H39 C40 0.930 1_555 1_555
H40 C41 0.929 1_555 1_555
H41 C42 0.930 1_555 1_555
H42 C44 0.931 1_555 1_555
H43 C45 0.929 1_555 1_555
H44 C46 0.931 1_555 1_555
H45 C47 0.931 1_555 1_555
H46 C48 0.930 1_555 1_555
H47 C50 0.929 1_555 1_555
H48 C51 0.930 1_555 1_555
H49 C52 0.928 1_555 1_555
H50 C53 0.928 1_555 1_555
H51 C54 0.930 1_555 1_555
H52 C56 0.930 1_555 1_555
H53 C57 0.930 1_555 1_555
H54 C58 0.931 1_555 1_555
H55 C59 0.930 1_555 1_555
H56 C60 0.930 1_555 1_555
H57 C62 0.931 1_555 1_555
H58 C63 0.929 1_555 1_555
H59 C64 0.929 1_555 1_555
H60 C65 0.929 1_555 1_555
H61 C66 0.930 1_555 1_555
H62 C68 0.930 1_555 1_555
H63 C69 0.930 1_555 1_555
H64 C70 0.930 1_555 1_555
H65 C71 0.930 1_555 1_555
H66 C72 0.930 1_555 1_555
H67 C73 0.971 1_555 1_555
H68 C73 0.969 1_555 1_555
H69 C74 0.970 1_555 1_555
H70 C74 0.970 1_555 1_555
H71 C75 0.971 1_555 1_555
H72 C75 0.969 1_555 1_555
H73 C76 0.970 1_555 1_555
H74 C76 0.970 1_555 1_555
Ru2 H1 1.546 1_555 1_555
Ru2 H3 1.725 1_555 1_555
Ru2 H2 1.650 1_555 1_555
C5 C6 1.380 1_555 1_555
C11 C12 1.383 1_555 1_555
C17 C18 1.388 1_555 1_555
C23 C24 1.390 1_555 1_555
C29 C30 1.387 1_555 1_555
C35 C36 1.378 1_555 1_555
C47 C48 1.392 1_555 1_555
C53 C54 1.385 1_555 1_555
C59 C60 1.381 1_555 1_555
C65 C66 1.374 1_555 1_555
C71 C72 1.392 1_555 1_555
H5 H6 0.995 1_555 1_555
#END

data_CSD_CIF_QODYAK
_audit_creation_date 2008-09-17
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD QODYAK
_database_code_depnum_ccdc_archive 'CCDC 698023'
_chemical_formula_sum 'C74 H124 N4 Ni6 O28'
_chemical_formula_moiety
;
C74 H124 N4 Ni6 O28
;
_journal_coden_Cambridge 95
_journal_year 2007
_journal_page_first 908
_journal_name_full 'Izv.Akad.Nauk SSSR,Ser.Khim.(Russ.)(Russ.Chem.Bull.) '
loop_
_publ_author_name
"M.E.Nikiforova"
"A.A.Sidorov"
"G.G.Aleksandrov"
"V.N.Ikorskii"
"I.V.Smolyaninov"
"A.O.Okhlobystin"
"N.T.Berberova"
"I.L.Eremenko"
_chemical_name_systematic
;
bis(μ₃-Hydroxo)-bis(μ₃-pivalato-O,O',O')-bis(μ₂-aqua)-bis(μ₂-6-met
hyl-2-pyridonato-O,O)-hexakis(μ₂-pivalato-O,O')-bis(6-methyl-2-pyridonato-O
)-bis(pivalato-O)-hexa-nickel(ii)
;
_cell_volume   8899.404
_exptl_crystal_density_diffrn 1.396
_exptl_crystal_preparation 'acetonitrile'
_diffrn_ambient_temperature 120
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.0439
_refine_ls_wR_factor_gt 0.0439
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'C 2/c'
_symmetry_Int_Tables_number 15
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2+x,1/2+y,z
3 -x,y,1/2-z
4 1/2-x,1/2+y,1/2-z
5 -x,-y,-z
6 -1/2-x,-1/2-y,-z
7 x,-y,-1/2+z
8 -1/2+x,-1/2-y,-1/2+z
_cell_length_a 25.522(7)
_cell_length_b 17.587(4)
_cell_length_c 19.834(6)
_cell_angle_alpha 90
_cell_angle_beta 91.535(10)
_cell_angle_gamma 90
_cell_formula_units_Z 4
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
N 0.68
Ni 1.33
O 0.68
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Ni1 Ni 0.40287(2) 0.29212(3) -0.08289(2)
Ni2 Ni 0.29575(2) 0.26167(3) -0.15090(2)
Ni3 Ni 0.30337(2) 0.29071(3) 0.02704(2)
O1 O 0.23412(12) 0.19041(15) -0.11998(14)
H1 H 0.24600 0.14410 -0.11960
H2 H 0.20990 0.19090 -0.15140
O2 O 0.26746(12) 0.27476(16) -0.24661(14)
O3 O 0.3299(1) 0.25726(14) -0.06000(12)
H3 H 0.33480 0.20140 -0.05290
O4 O 0.19257(12) 0.20977(18) -0.23327(14)
O5 O 0.39731(11) 0.39689(15) -0.04093(13)
O6 O 0.32851(11) 0.39883(14) 0.02535(12)
O7 O 0.37209(10) 0.25729(14) 0.07637(12)
O8 O 0.43578(11) 0.25023(14) 0.00436(13)
O9 O 0.41537(12) 0.19108(16) -0.12859(14)
O10 O 0.33638(12) 0.16365(15) -0.17377(13)
O11 O 0.25221(11) 0.35496(14) -0.12705(13)
O12 O 0.22960(9) 0.32273(13) -0.02037(11)
O13 O 0.36090(11) 0.33040(15) -0.17104(13)
O14 O 0.47344(12) 0.32605(15) -0.12174(13)
C1 C 0.22552(18) 0.2483(2) -0.2679(2)
C2 C 0.20655(19) 0.2605(3) -0.3437(2)
C3 C 0.2355(3) 0.3241(3) -0.3737(3)
H4 H 0.22340 0.33130 -0.42060
H5 H 0.27300 0.31250 -0.37250
H6 H 0.22920 0.37060 -0.34800
C4 C 0.1532(3) 0.2774(4) -0.3475(4)
H7 H 0.14230 0.28460 -0.39480
H8 H 0.14660 0.32410 -0.32220
H9 H 0.13330 0.23540 -0.32830
C5 C 0.2190(3) 0.1906(4) -0.3794(3)
H10 H 0.20780 0.19530 -0.42690
H11 H 0.20060 0.14780 -0.35900
H12 H 0.25690 0.18160 -0.37650
C6 C 0.36719(14) 0.4275(2) 0.00154(16)
C7 C 0.38434(19) 0.5082(3) 0.0263(2)
C8 C 0.3453(2) 0.5474(3) 0.0647(3)
H13 H 0.31420 0.55690 0.03580
H14 H 0.35960 0.59600 0.08100
H15 H 0.33550 0.51610 0.10320
C9 C 0.4060(2) 0.5564(3) -0.0331(2)
H16 H 0.37740 0.56800 -0.06540
H17 H 0.43330 0.52750 -0.05570
H18 H 0.42100 0.60390 -0.01540
C10 C 0.4366(2) 0.4942(3) 0.0752(3)
H19 H 0.42700 0.46370 0.11430
H20 H 0.45050 0.54340 0.09050
H21 H 0.46330 0.46730 0.04980
C11 C 0.41902(16) 0.2514(2) 0.06289(19)
C12 C 0.4585(2) 0.2378(3) 0.1231(2)
C13 C 0.4767(2) 0.1570(4) 0.1268(3)
H22 H 0.49310 0.14310 0.08440
H23 H 0.44670 0.12360 0.13430
H24 H 0.50230 0.15130 0.16420
C14 C 0.4336(3) 0.2596(4) 0.1883(3)
H25 H 0.45870 0.25130 0.22580
H26 H 0.40240 0.22840 0.19470
H27 H 0.42360 0.31340 0.18660
C15 C 0.5044(2) 0.2919(3) 0.1078(3)
H28 H 0.52040 0.27640 0.06550
H29 H 0.53060 0.28950 0.14460
H30 H 0.49120 0.34400 0.10330
C16 C 0.38439(16) 0.1494(2) -0.15726(19)
C17 C 0.4068(2) 0.0678(3) -0.1802(3)
C18 C 0.4462(4) 0.0445(5) -0.1339(5)
H31 H 0.45970 -0.00520 -0.14740
H32 H 0.43160 0.04070 -0.08880
H33 H 0.47480 0.08180 -0.13320
C19 C 0.4222(3) 0.0779(3) -0.2519(3)
H34 H 0.43570 0.02970 -0.26920
H35 H 0.44940 0.11700 -0.25430
H36 H 0.39150 0.09360 -0.27920
C20 C 0.3578(4) 0.0120(4) -0.1781(4)
H37 H 0.36840 -0.03910 -0.19190
H38 H 0.33000 0.03060 -0.20900
H39 H 0.34460 0.01010 -0.13220
C21 C 0.22976(16) 0.3663(2) -0.07354(19)
C22 C 0.2016(2) 0.4468(3) -0.0622(3)
C23 C 0.2325(3) 0.5048(4) -0.0903(3)
H40 H 0.21570 0.55420 -0.08340
H41 H 0.23580 0.49570 -0.13880
H42 H 0.26730 0.50480 -0.06840
C24 C 0.1945(4) 0.4585(4) 0.0083(4)
H43 H 0.17760 0.50780 0.01530
H44 H 0.22860 0.45760 0.03210
H45 H 0.17220 0.41800 0.02590
C25 C 0.1606(5) 0.4406(6) -0.1090(7)
H46 H 0.13920 0.48690 -0.10810
H47 H 0.13890 0.39660 -0.09800
H48 H 0.17470 0.43400 -0.15420
N1 N 0.40428(18) 0.4382(2) -0.1899(2)
H49 H 0.43270 0.41930 -0.17030
C26 C 0.36218(16) 0.3982(2) -0.19657(17)
C27 C 0.31749(14) 0.4335(2) -0.22814(17)
H50 H 0.28970 0.39680 -0.22720
C28 C 0.31556(18) 0.5061(2) -0.2522(2)
H51 H 0.28550 0.52690 -0.27460
C29 C 0.3620(2) 0.5471(3) -0.2410(2)
H52 H 0.36310 0.59960 -0.25230
C30 C 0.4035(3) 0.5143(4) -0.2154(4)
C31 C 0.4609(4) 0.5377(6) -0.2187(5)
H53 H 0.46330 0.58900 -0.23750
H54 H 0.47960 0.50200 -0.24750
H55 H 0.47690 0.53710 -0.17320
N2 N 0.52658(17) 0.2376(2) -0.07676(19)
H56 H 0.50240 0.22850 -0.04690
C32 C 0.5149(2) 0.2915(3) -0.1245(2)
C33 C 0.55365(19) 0.3037(3) -0.1726(2)
H57 H 0.54800 0.34050 -0.20700
C34 C 0.5987(2) 0.2635(3) -0.1702(3)
H58 H 0.62410 0.27160 -0.20370
C35 C 0.6093(2) 0.2071(3) -0.1161(3)
H59 H 0.64120 0.17930 -0.11320
C36 C 0.5709(3) 0.1975(3) -0.0708(3)
C37 C 0.5738(2) 0.1359(3) -0.0175(2)
H60 H 0.54240 0.13780 0.00970
H61 H 0.60490 0.14400 0.01170
H62 H 0.57620 0.08610 -0.03940
Ni1E Ni 0.09713(2) 0.20788(3) 0.08289(2)
Ni2E Ni 0.20425(2) 0.23833(3) 0.15090(2)
Ni3E Ni 0.19663(2) 0.20929(3) -0.02704(2)
O1E O 0.26588(12) 0.30959(15) 0.11998(14)
H1E H 0.25400 0.35590 0.11960
H2E H 0.29010 0.30910 0.15140
O2E O 0.23254(12) 0.22524(16) 0.24661(14)
O3E O 0.1701(1) 0.24274(14) 0.06000(12)
H3E H 0.16520 0.29860 0.05290
O4E O 0.30743(12) 0.29023(18) 0.23327(14)
O5E O 0.10269(11) 0.10311(15) 0.04093(13)
O6E O 0.17149(11) 0.10117(14) -0.02535(12)
O7E O 0.12791(10) 0.24271(14) -0.07637(12)
O8E O 0.06422(11) 0.24977(14) -0.00436(13)
O9E O 0.08463(12) 0.30892(16) 0.12859(14)
O10E O 0.16362(12) 0.33635(15) 0.17377(13)
O11E O 0.24779(11) 0.14504(14) 0.12705(13)
O12E O 0.27040(9) 0.17727(13) 0.02037(11)
O13E O 0.13910(11) 0.16960(15) 0.17104(13)
O14E O 0.02656(12) 0.17395(15) 0.12174(13)
C1E C 0.27448(18) 0.2517(2) 0.2679(2)
C2E C 0.29345(19) 0.2395(3) 0.3437(2)
C3E C 0.2645(3) 0.1759(3) 0.3737(3)
H4E H 0.27660 0.16870 0.42060
H5E H 0.22700 0.18750 0.37250
H6E H 0.27080 0.12940 0.34800
C4E C 0.3468(3) 0.2226(4) 0.3475(4)
H7E H 0.35770 0.21540 0.39480
H8E H 0.35340 0.17590 0.32220
H9E H 0.36670 0.26460 0.32830
C5E C 0.2810(3) 0.3094(4) 0.3794(3)
H10E H 0.29220 0.30470 0.42690
H11E H 0.29940 0.35220 0.35900
H12E H 0.24310 0.31840 0.37650
C6E C 0.13281(14) 0.0725(2) -0.00154(16)
C7E C 0.11566(19) -0.0082(3) -0.0263(2)
C8E C 0.1547(2) -0.0474(3) -0.0647(3)
H13E H 0.18580 -0.05690 -0.03580
H14E H 0.14040 -0.09600 -0.08100
H15E H 0.16450 -0.01610 -0.10320
C9E C 0.0940(2) -0.0564(3) 0.0331(2)
H16E H 0.12260 -0.06800 0.06540
H17E H 0.06670 -0.02750 0.05570
H18E H 0.07900 -0.10390 0.01540
C10E C 0.0634(2) 0.0058(3) -0.0752(3)
H19E H 0.07300 0.03630 -0.11430
H20E H 0.04950 -0.04340 -0.09050
H21E H 0.03670 0.03270 -0.04980
C11E C 0.08098(16) 0.2486(2) -0.06289(19)
C12E C 0.0415(2) 0.2622(3) -0.1231(2)
C13E C 0.0233(2) 0.3430(4) -0.1268(3)
H22E H 0.00690 0.35690 -0.08440
H23E H 0.05330 0.37640 -0.13430
H24E H -0.00230 0.34870 -0.16420
C14E C 0.0664(3) 0.2404(4) -0.1883(3)
H25E H 0.04130 0.24870 -0.22580
H26E H 0.09760 0.27160 -0.19470
H27E H 0.07640 0.18660 -0.18660
C15E C -0.0044(2) 0.2081(3) -0.1078(3)
H28E H -0.02040 0.22360 -0.06550
H29E H -0.03060 0.21050 -0.14460
H30E H 0.00880 0.15600 -0.10330
C16E C 0.11561(16) 0.3506(2) 0.15726(19)
C17E C 0.0932(2) 0.4322(3) 0.1802(3)
C18E C 0.0538(4) 0.4555(5) 0.1339(5)
H31E H 0.04030 0.50520 0.14740
H32E H 0.06840 0.45930 0.08880
H33E H 0.02520 0.41820 0.13320
C19E C 0.0778(3) 0.4221(3) 0.2519(3)
H34E H 0.06430 0.47030 0.26920
H35E H 0.05060 0.38300 0.25430
H36E H 0.10850 0.40640 0.27920
C20E C 0.1422(4) 0.4880(4) 0.1781(4)
H37E H 0.13160 0.53910 0.19190
H38E H 0.17000 0.46940 0.20900
H39E H 0.15540 0.48990 0.13220
C21E C 0.27024(16) 0.1337(2) 0.07354(19)
C22E C 0.2984(2) 0.0532(3) 0.0622(3)
C23E C 0.2675(3) -0.0048(4) 0.0903(3)
H40E H 0.28430 -0.05420 0.08340
H41E H 0.26420 0.00430 0.13880
H42E H 0.23270 -0.00480 0.06840
C24E C 0.3055(4) 0.0415(4) -0.0083(4)
H43E H 0.32240 -0.00780 -0.01530
H44E H 0.27140 0.04240 -0.03210
H45E H 0.32780 0.08200 -0.02590
C25E C 0.3394(5) 0.0594(6) 0.1090(7)
H46E H 0.36080 0.01310 0.10810
H47E H 0.36110 0.10340 0.09800
H48E H 0.32530 0.06600 0.15420
N1E N 0.09572(18) 0.0618(2) 0.1899(2)
H49E H 0.06730 0.08070 0.17030
C26E C 0.13782(16) 0.1018(2) 0.19657(17)
C27E C 0.18251(14) 0.0665(2) 0.22814(17)
H50E H 0.21030 0.10320 0.22720
C28E C 0.18444(18) -0.0061(2) 0.2522(2)
H51E H 0.21450 -0.02690 0.27460
C29E C 0.1380(2) -0.0471(3) 0.2410(2)
H52E H 0.13690 -0.09960 0.25230
C30E C 0.0965(3) -0.0143(4) 0.2154(4)
C31E C 0.0391(4) -0.0377(6) 0.2187(5)
H53E H 0.03670 -0.08900 0.23750
H54E H 0.02040 -0.00200 0.24750
H55E H 0.02310 -0.03710 0.17320
N2E N -0.02658(17) 0.2624(2) 0.07676(19)
H56E H -0.00240 0.27150 0.04690
C32E C -0.0149(2) 0.2085(3) 0.1245(2)
C33E C -0.05365(19) 0.1963(3) 0.1726(2)
H57E H -0.04800 0.15950 0.20700
C34E C -0.0987(2) 0.2365(3) 0.1702(3)
H58E H -0.12410 0.22840 0.20370
C35E C -0.1093(2) 0.2929(3) 0.1161(3)
H59E H -0.14120 0.32070 0.11320
C36E C -0.0709(3) 0.3025(3) 0.0708(3)
C37E C -0.0738(2) 0.3641(3) 0.0175(2)
H60E H -0.04240 0.36220 -0.00970
H61E H -0.10490 0.35600 -0.01170
H62E H -0.07620 0.41390 0.03940
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Ni1 O3 2.024 1_555 1_555
Ni2 O1 2.115 1_555 1_555
Ni3 O3 1.961 1_555 1_555
O1 H1 0.869 1_555 1_555
H2 O1 0.866 1_555 1_555
O2 Ni2 2.026 1_555 1_555
O3 Ni2 1.983 1_555 1_555
H3 O3 1.000 1_555 1_555
O4 C1 1.292 1_555 1_555
O5 Ni1 2.028 1_555 1_555
O6 Ni3 2.007 1_555 1_555
O7 Ni3 2.070 1_555 1_555
O8 Ni1 2.041 1_555 1_555
O9 Ni1 2.024 1_555 1_555
O10 Ni2 2.068 1_555 1_555
O11 Ni2 2.044 1_555 1_555
O12 Ni3 2.157 1_555 1_555
O13 Ni1 2.135 1_555 1_555
O14 Ni1 2.066 1_555 1_555
C1 O2 1.231 1_555 1_555
C2 C1 1.582 1_555 1_555
C3 C2 1.475 1_555 1_555
H4 C3 0.980 1_555 1_555
H5 C3 0.978 1_555 1_555
H6 C3 0.979 1_555 1_555
C4 C2 1.394 1_555 1_555
H7 C4 0.980 1_555 1_555
H8 C4 0.979 1_555 1_555
H9 C4 0.979 1_555 1_555
C5 C2 1.458 1_555 1_555
H10 C5 0.981 1_555 1_555
H11 C5 0.980 1_555 1_555
H12 C5 0.980 1_555 1_555
C6 O5 1.275 1_555 1_555
C7 C6 1.561 1_555 1_555
C8 C7 1.445 1_555 1_555
H13 C8 0.981 1_555 1_555
H14 C8 0.981 1_555 1_555
H15 C8 0.979 1_555 1_555
C9 C7 1.564 1_555 1_555
H16 C9 0.980 1_555 1_555
H17 C9 0.981 1_555 1_555
H18 C9 0.980 1_555 1_555
C10 C7 1.646 1_555 1_555
H19 C10 0.979 1_555 1_555
H20 C10 0.980 1_555 1_555
H21 C10 0.980 1_555 1_555
C11 O7 1.239 1_555 1_555
C12 C11 1.560 1_555 1_555
C13 C12 1.496 1_555 1_555
H22 C13 0.980 1_555 1_555
H23 C13 0.980 1_555 1_555
H24 C13 0.980 1_555 1_555
C14 C12 1.506 1_555 1_555
H25 C14 0.979 1_555 1_555
H26 C14 0.978 1_555 1_555
H27 C14 0.980 1_555 1_555
C15 C12 1.546 1_555 1_555
H28 C15 0.981 1_555 1_555
H29 C15 0.977 1_555 1_555
H30 C15 0.980 1_555 1_555
C16 O9 1.209 1_555 1_555
C17 C16 1.615 1_555 1_555
C18 C17 1.405 1_555 1_555
H31 C18 0.979 1_555 1_555
H32 C18 0.980 1_555 1_555
H33 C18 0.981 1_555 1_555
C19 C17 1.496 1_555 1_555
H34 C19 0.980 1_555 1_555
H35 C19 0.979 1_555 1_555
H36 C19 0.980 1_555 1_555
C20 C17 1.591 1_555 1_555
H37 C20 0.980 1_555 1_555
H38 C20 0.981 1_555 1_555
H39 C20 0.980 1_555 1_555
C21 O11 1.236 1_555 1_555
C22 C21 1.606 1_555 1_555
C23 C22 1.413 1_555 1_555
H40 C23 0.980 1_555 1_555
H41 C23 0.981 1_555 1_555
H42 C23 0.978 1_555 1_555
C24 C22 1.430 1_555 1_555
H43 C24 0.980 1_555 1_555
H44 C24 0.979 1_555 1_555
H45 C24 0.982 1_555 1_555
C25 C22 1.384 1_555 1_555
H46 C25 0.981 1_555 1_555
H47 C25 0.980 1_555 1_555
H48 C25 0.982 1_555 1_555
N1 H49 0.879 1_555 1_555
C26 O13 1.296 1_555 1_555
C27 C26 1.428 1_555 1_555
H50 C27 0.960 1_555 1_555
C28 C27 1.364 1_555 1_555
H51 C28 0.949 1_555 1_555
C29 C28 1.400 1_555 1_555
H52 C29 0.951 1_555 1_555
C30 N1 1.431 1_555 1_555
C31 C30 1.525 1_555 1_555
H53 C31 0.979 1_555 1_555
H54 C31 0.981 1_555 1_555
H55 C31 0.981 1_555 1_555
N2 H56 0.881 1_555 1_555
C32 O14 1.223 1_555 1_555
C33 C32 1.409 1_555 1_555
H57 C33 0.949 1_555 1_555
C34 C33 1.349 1_555 1_555
H58 C34 0.951 1_555 1_555
C35 C34 1.481 1_555 1_555
H59 C35 0.950 1_555 1_555
C36 N2 1.336 1_555 1_555
C37 C36 1.514 1_555 1_555
H60 C37 0.979 1_555 1_555
H61 C37 0.980 1_555 1_555
H62 C37 0.980 1_555 1_555
Ni1E O3E 2.024 1_555 1_555
Ni2E O1E 2.115 1_555 1_555
Ni3E O1 2.126 1_555 1_555
O1E Ni3 2.126 1_555 1_555
H1E O1E 0.869 1_555 1_555
H2E O1E 0.866 1_555 1_555
O2E Ni2E 2.026 1_555 1_555
O3E Ni2E 1.983 1_555 1_555
H3E O3E 1.000 1_555 1_555
O4E C1E 1.292 1_555 1_555
O5E Ni1E 2.028 1_555 1_555
O6E Ni3E 2.007 1_555 1_555
O7E Ni3E 2.070 1_555 1_555
O8E Ni1E 2.041 1_555 1_555
O9E Ni1E 2.024 1_555 1_555
O10E Ni2E 2.068 1_555 1_555
O11E Ni2E 2.044 1_555 1_555
O12E Ni3 2.168 1_555 1_555
O13E Ni1E 2.135 1_555 1_555
O14E Ni1E 2.066 1_555 1_555
C1E O2E 1.231 1_555 1_555
C2E C1E 1.582 1_555 1_555
C3E C2E 1.475 1_555 1_555
H4E C3E 0.980 1_555 1_555
H5E C3E 0.978 1_555 1_555
H6E C3E 0.979 1_555 1_555
C4E C2E 1.394 1_555 1_555
H7E C4E 0.980 1_555 1_555
H8E C4E 0.979 1_555 1_555
H9E C4E 0.979 1_555 1_555
C5E C2E 1.458 1_555 1_555
H10E C5E 0.981 1_555 1_555
H11E C5E 0.980 1_555 1_555
H12E C5E 0.980 1_555 1_555
C6E O5E 1.275 1_555 1_555
C7E C6E 1.561 1_555 1_555
C8E C7E 1.445 1_555 1_555
H13E C8E 0.981 1_555 1_555
H14E C8E 0.981 1_555 1_555
H15E C8E 0.979 1_555 1_555
C9E C7E 1.564 1_555 1_555
H16E C9E 0.980 1_555 1_555
H17E C9E 0.981 1_555 1_555
H18E C9E 0.980 1_555 1_555
C10E C7E 1.646 1_555 1_555
H19E C10E 0.979 1_555 1_555
H20E C10E 0.980 1_555 1_555
H21E C10E 0.980 1_555 1_555
C11E O7E 1.239 1_555 1_555
C12E C11E 1.560 1_555 1_555
C13E C12E 1.496 1_555 1_555
H22E C13E 0.980 1_555 1_555
H23E C13E 0.980 1_555 1_555
H24E C13E 0.980 1_555 1_555
C14E C12E 1.506 1_555 1_555
H25E C14E 0.979 1_555 1_555
H26E C14E 0.978 1_555 1_555
H27E C14E 0.980 1_555 1_555
C15E C12E 1.546 1_555 1_555
H28E C15E 0.981 1_555 1_555
H29E C15E 0.977 1_555 1_555
H30E C15E 0.980 1_555 1_555
C16E O9E 1.209 1_555 1_555
C17E C16E 1.615 1_555 1_555
C18E C17E 1.405 1_555 1_555
H31E C18E 0.979 1_555 1_555
H32E C18E 0.980 1_555 1_555
H33E C18E 0.981 1_555 1_555
C19E C17E 1.496 1_555 1_555
H34E C19E 0.980 1_555 1_555
H35E C19E 0.979 1_555 1_555
H36E C19E 0.980 1_555 1_555
C20E C17E 1.591 1_555 1_555
H37E C20E 0.980 1_555 1_555
H38E C20E 0.981 1_555 1_555
H39E C20E 0.980 1_555 1_555
C21E O11E 1.236 1_555 1_555
C22E C21E 1.606 1_555 1_555
C23E C22E 1.413 1_555 1_555
H40E C23E 0.980 1_555 1_555
H41E C23E 0.981 1_555 1_555
H42E C23E 0.978 1_555 1_555
C24E C22E 1.430 1_555 1_555
H43E C24E 0.980 1_555 1_555
H44E C24E 0.979 1_555 1_555
H45E C24E 0.982 1_555 1_555
C25E C22E 1.384 1_555 1_555
H46E C25E 0.981 1_555 1_555
H47E C25E 0.980 1_555 1_555
H48E C25E 0.982 1_555 1_555
N1E H49E 0.879 1_555 1_555
C26E O13E 1.296 1_555 1_555
C27E C26E 1.428 1_555 1_555
H50E C27E 0.960 1_555 1_555
C28E C27E 1.364 1_555 1_555
H51E C28E 0.949 1_555 1_555
C29E C28E 1.400 1_555 1_555
H52E C29E 0.951 1_555 1_555
C30E N1E 1.431 1_555 1_555
C31E C30E 1.525 1_555 1_555
H53E C31E 0.979 1_555 1_555
H54E C31E 0.981 1_555 1_555
H55E C31E 0.981 1_555 1_555
N2E H56E 0.881 1_555 1_555
C32E O14E 1.223 1_555 1_555
C33E C32E 1.409 1_555 1_555
H57E C33E 0.949 1_555 1_555
C34E C33E 1.349 1_555 1_555
H58E C34E 0.951 1_555 1_555
C35E C34E 1.481 1_555 1_555
H59E C35E 0.950 1_555 1_555
C36E N2E 1.336 1_555 1_555
C37E C36E 1.514 1_555 1_555
H60E C37E 0.979 1_555 1_555
H61E C37E 0.980 1_555 1_555
H62E C37E 0.980 1_555 1_555
Ni2 O13 2.103 1_555 1_555
O6 C6 1.215 1_555 1_555
O8 C11 1.248 1_555 1_555
O10 C16 1.284 1_555 1_555
O12 C21 1.304 1_555 1_555
O12 Ni3E 2.168 1_555 1_555
N1 C26 1.288 1_555 1_555
C29 C30 1.298 1_555 1_555
N2 C32 1.367 1_555 1_555
C35 C36 1.358 1_555 1_555
Ni2E O13E 2.103 1_555 1_555
Ni3E O3E 1.961 1_555 1_555
Ni3E O12E 2.157 1_555 1_555
O6E C6E 1.215 1_555 1_555
O8E C11E 1.248 1_555 1_555
O10E C16E 1.284 1_555 1_555
O12E C21E 1.304 1_555 1_555
N1E C26E 1.288 1_555 1_555
C29E C30E 1.298 1_555 1_555
N2E C32E 1.367 1_555 1_555
C35E C36E 1.358 1_555 1_555
#END

data_CSD_CIF_QORDUY
_audit_creation_date 2014-08-20
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD QORDUY
_database_code_depnum_ccdc_archive 'CCDC 1020107'
_chemical_formula_sum 'C20.72 H39.88 Fe1 N4 O3.72 S2'
_chemical_formula_moiety
;
C15 H21 Fe1 N3 O2 S2 1-,C4 H12 N1 1+,1.72(C1 H4 O1)
;
_journal_coden_Cambridge 9
_journal_volume 47
_journal_year 2008
_journal_page_first 11228
_journal_name_full 'Inorg.Chem. '
loop_
_publ_author_name
"P.Lugo-Mas"
"W.Taylor"
"D.Schweitzer"
"R.M.Theisen"
"Liang Xu"
"J.Shearer"
"R.D.Swartz"
"M.C.Gleaves"
"A.DiPasquale"
"W.Kaminsky"
"J.A.Kovacs"
_chemical_name_systematic
;
Tetramethylammonium 
(N,N'-ethane-1,2-diylbis(2-methyl-2-(sulfanyl)propanamidato))-pyridine-iron(ii
i) methanol solvate
;
_cell_volume   2611.407
_exptl_crystal_colour 'brown'
_exptl_crystal_density_diffrn 1.335
_exptl_crystal_description 'prism'
_diffrn_ambient_temperature 130
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.0446
_refine_ls_wR_factor_gt 0.0446
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 21/c'
_symmetry_Int_Tables_number 14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,1/2+y,1/2-z
3 -x,-y,-z
4 x,-1/2-y,-1/2+z
_cell_length_a 9.0629(3)
_cell_length_b 11.0976(3)
_cell_length_c 26.0129(9)
_cell_angle_alpha 90
_cell_angle_beta 93.4992(18)
_cell_angle_gamma 90
_cell_formula_units_Z 4
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
Fe 1.52
N 0.68
O 0.68
S 1.02
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C 0.8293(4) 0.1306(4) 0.59071(15)
H1 H 0.81160 0.04350 0.58910
H2 H 0.90710 0.14800 0.61750
H3 H 0.86050 0.15890 0.55740
C2 C 0.7105(5) 0.3308(3) 0.60388(15)
H4 H 0.61810 0.37080 0.61170
H5 H 0.74010 0.35730 0.57010
H6 H 0.78810 0.35180 0.63030
C3 C 0.6878(4) 0.1949(3) 0.60332(14)
C4 C 0.5658(4) 0.1655(3) 0.56235(14)
C5 C 0.3218(4) 0.0836(3) 0.54110(13)
H7 H 0.36250 0.04710 0.51020
H8 H 0.26350 0.15570 0.53030
C6 C 0.2247(4) -0.0071(3) 0.56742(14)
H9 H 0.12170 -0.00180 0.55260
H10 H 0.26120 -0.08990 0.56200
C7 C 0.1499(4) -0.0475(3) 0.65259(14)
C8 C 0.1642(4) -0.0190(3) 0.71016(13)
C9 C 0.0491(4) 0.0758(3) 0.72173(15)
H11 H 0.07020 0.15060 0.70360
H12 H 0.05250 0.09120 0.75890
H13 H -0.04950 0.04660 0.71020
C10 C 0.1412(4) -0.1322(3) 0.74239(15)
H14 H 0.21390 -0.19350 0.73410
H15 H 0.04120 -0.16360 0.73460
H16 H 0.15370 -0.11200 0.77910
C11 C 0.1869(4) 0.3290(3) 0.62220(14)
H17 H 0.14900 0.27460 0.59650
C12 C 0.1227(4) 0.4410(3) 0.62509(16)
H18 H 0.04340 0.46350 0.60140
C13 C 0.1746(4) 0.5195(3) 0.66257(15)
H19 H 0.13200 0.59720 0.66540
C14 C 0.2893(4) 0.4840(3) 0.69603(15)
H20 H 0.32600 0.53630 0.72280
C15 C 0.3504(4) 0.3719(3) 0.69038(14)
H21 H 0.43140 0.34880 0.71310
N1 N 0.4417(3) 0.1167(2) 0.57882(11)
N2 N 0.2296(3) 0.0204(2) 0.62245(11)
N3 N 0.3003(3) 0.2931(2) 0.65391(11)
O1 O 0.5854(3) 0.1894(2) 0.51632(10)
O2 O 0.0636(3) -0.1293(2) 0.63678(10)
S1 S 0.63219(10) 0.14682(8) 0.66761(4)
S2 S 0.35187(10) 0.04152(8) 0.72592(4)
Fe1 Fe 0.39502(5) 0.11451(4) 0.64897(2)
C16 C 0.4751(4) -0.2436(3) 0.65989(16)
H22 H 0.44940 -0.16000 0.66770
H23 H 0.47420 -0.29210 0.69130
H24 H 0.40280 -0.27600 0.63390
C17 C 0.7330(4) -0.1954(3) 0.67881(15)
H25 H 0.70600 -0.11190 0.68600
H26 H 0.83190 -0.19750 0.66560
H27 H 0.73270 -0.24280 0.71060
C18 C 0.6267(5) -0.1759(3) 0.59083(15)
H28 H 0.60530 -0.09120 0.59790
H29 H 0.55170 -0.20760 0.56560
H30 H 0.72450 -0.18240 0.57700
C19 C 0.6646(5) -0.3756(3) 0.62929(16)
H31 H 0.66300 -0.42250 0.66120
H32 H 0.76390 -0.37860 0.61640
H33 H 0.59330 -0.40960 0.60340
N4 N 0.6244(3) -0.2473(2) 0.63980(11)
C20 C 0.0085(7) 0.6953(5) 0.5243(2)
H34 H -0.02200 0.77270 0.50900
H35 H -0.04430 0.62980 0.50580
H36 H 0.11520 0.68470 0.52190
O3 O -0.0230(4) 0.6934(3) 0.57279(13)
H37 H 0.02390 0.74840 0.58880
C21 C 0.3759(14) -0.5050(8) 0.5189(4)
H38 H 0.40300 -0.56590 0.54510
H39 H 0.44920 -0.50480 0.49270
H40 H 0.27830 -0.52400 0.50260
O4 O 0.3718(8) -0.3890(5) 0.5426(2)
H41 H 0.30820 -0.34590 0.52650
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
C1 H1 0.980 1_555 1_555
H2 C1 0.980 1_555 1_555
H3 C1 0.979 1_555 1_555
C2 H4 0.980 1_555 1_555
H5 C2 0.979 1_555 1_555
H6 C2 0.981 1_555 1_555
C3 C1 1.521 1_555 1_555
C4 C3 1.523 1_555 1_555
C5 H7 0.991 1_555 1_555
H8 C5 0.990 1_555 1_555
C6 C5 1.526 1_555 1_555
H9 C6 0.990 1_555 1_555
H10 C6 0.990 1_555 1_555
C7 C8 1.528 1_555 1_555
C8 C9 1.524 1_555 1_555
C9 H11 0.979 1_555 1_555
H12 C9 0.981 1_555 1_555
H13 C9 0.980 1_555 1_555
C10 C8 1.532 1_555 1_555
H14 C10 0.980 1_555 1_555
H15 C10 0.981 1_555 1_555
H16 C10 0.981 1_555 1_555
C11 H17 0.949 1_555 1_555
C12 C11 1.376 1_555 1_555
H18 C12 0.951 1_555 1_555
C13 C12 1.369 1_555 1_555
H19 C13 0.949 1_555 1_555
C14 C13 1.372 1_555 1_555
H20 C14 0.951 1_555 1_555
C15 C14 1.373 1_555 1_555
H21 C15 0.949 1_555 1_555
N1 C4 1.342 1_555 1_555
N2 C6 1.462 1_555 1_555
N3 C11 1.339 1_555 1_555
O1 C4 1.250 1_555 1_555
O2 C7 1.251 1_555 1_555
S1 C3 1.854 1_555 1_555
S2 C8 1.851 1_555 1_555
Fe1 N1 1.898 1_555 1_555
C16 H22 0.981 1_555 1_555
H23 C16 0.979 1_555 1_555
H24 C16 0.981 1_555 1_555
C17 H25 0.979 1_555 1_555
H26 C17 0.980 1_555 1_555
H27 C17 0.980 1_555 1_555
C18 H28 0.979 1_555 1_555
H29 C18 0.981 1_555 1_555
H30 C18 0.979 1_555 1_555
C19 H31 0.981 1_555 1_555
H32 C19 0.980 1_555 1_555
H33 C19 0.980 1_555 1_555
N4 C16 1.481 1_555 1_555
C20 H34 0.979 1_555 1_555
H35 C20 0.980 1_555 1_555
H36 C20 0.980 1_555 1_555
O3 C20 1.310 1_555 1_555
H37 O3 0.840 1_555 1_555
C21 H38 0.980 1_555 1_555
H39 C21 0.980 1_555 1_555
H40 C21 0.980 1_555 1_555
O4 C21 1.429 1_555 1_555
H41 O4 0.841 1_555 1_555
C2 C3 1.522 1_555 1_555
C5 N1 1.466 1_555 1_555
C7 N2 1.332 1_555 1_555
C15 N3 1.348 1_555 1_555
N2 Fe1 1.920 1_555 1_555
N3 Fe1 2.167 1_555 1_555
S1 Fe1 2.204 1_555 1_555
S2 Fe1 2.216 1_555 1_555
C17 N4 1.486 1_555 1_555
C18 N4 1.501 1_555 1_555
C19 N4 1.499 1_555 1_555
#END

data_CSD_CIF_QOZYOT
_audit_creation_date 2001-09-02
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD QOZYOT
_database_code_depnum_ccdc_archive 'CCDC 1243670'
_chemical_formula_sum 'C106 H171 K1 La2 O6 Si6'
_chemical_formula_moiety
;
C12 H24 K1 O6 1+,C66 H115 La2 Si6 1-,4(C7 H8)
;
_journal_coden_Cambridge 579
_journal_volume 19
_journal_year 2000
_journal_page_first 2832
_journal_name_full 'Organometallics '
loop_
_publ_author_name
"Y.K.Gun'ko"
"P.B.Hitchcock"
"M.F.Lappert"
_chemical_name_systematic
;
(18-Crown-6)-potassium 
(μ₂-hydrido)-hexakis(η⁵-(t-butyl(dimethyl)silyl)cyclopentadienyl)-di-lan
thanum(iii) toluene solvate
;
_cell_volume  11294.017
_exptl_crystal_colour 'white'
_exptl_crystal_density_diffrn 1.19
_exptl_special_details
;
The bridging hydrogen atom was not located

;
_diffrn_ambient_temperature 173
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.01
_refine_ls_wR_factor_gt 0.01
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'C c'
_symmetry_Int_Tables_number 9
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 x,-y,1/2+z
3 1/2+x,1/2+y,z
4 1/2+x,1/2-y,1/2+z
_cell_length_a 14.029(2)
_cell_length_b 24.648(7)
_cell_length_c 33.00(2)
_cell_angle_alpha 90
_cell_angle_beta 98.21(3)
_cell_angle_gamma 90
_cell_formula_units_Z 4
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
K 1.93
La 1.97
O 0.68
Si 1.20
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
K1 K 1.0460(4) 0.5176(2) 0.7500(2)
O1 O 1.1908(14) 0.440(1) 0.7708(4)
O2 O 1.1169(17) 0.4967(6) 0.8328(6)
O3 O 1.0529(15) 0.6060(6) 0.8123(6)
O4 O 0.9781(19) 0.6176(8) 0.7266(4)
O5 O 0.9814(14) 0.5423(7) 0.6707(6)
O6 O 1.1452(17) 0.4642(7) 0.6933(5)
C1 C 1.2348(18) 0.458(2) 0.8099(6)
C2 C 1.167(2) 0.4484(11) 0.8456(10)
C3 C 1.1319(15) 0.5408(9) 0.8604(8)
C4 C 1.0281(19) 0.5667(13) 0.8401(11)
C5 C 0.993(2) 0.6474(11) 0.7933(7)
C6 C 1.015(3) 0.6646(11) 0.7478(8)
C7 C 0.990(3) 0.6353(11) 0.6866(5)
C8 C 0.939(2) 0.5907(8) 0.6535(8)
C9 C 1.033(2) 0.5211(11) 0.6396(9)
C10 C 1.088(2) 0.4645(12) 0.6544(8)
C11 C 1.140(2) 0.4140(11) 0.7136(12)
C12 C 1.2450(19) 0.433(2) 0.7380(8)
H1 H 1.24900 0.49750 0.80840
H2 H 1.29660 0.43900 0.81750
H3 H 1.12700 0.41530 0.84170
H4 H 1.20250 0.45010 0.87380
H5 H 1.18800 0.56360 0.85650
H6 H 1.13420 0.53030 0.88940
H7 H 0.98590 0.53840 0.82570
H8 H 0.99470 0.58360 0.86140
H9 H 1.00010 0.67990 0.81110
H10 H 0.92530 0.63530 0.79110
H11 H 0.98050 0.69780 0.73760
H12 H 1.08530 0.66920 0.74700
H13 H 1.05880 0.63870 0.68420
H14 H 0.95890 0.67120 0.68100
H15 H 0.86810 0.59030 0.65230
H16 H 0.95550 0.59740 0.62570
H17 H 1.08040 0.54820 0.63310
H18 H 0.98690 0.51430 0.61440
H19 H 1.03900 0.43560 0.65410
H20 H 1.13000 0.45460 0.63380
H21 H 1.14270 0.38160 0.69600
H22 H 1.08850 0.41130 0.73090
H23 H 1.29450 0.40420 0.74210
H24 H 1.27070 0.46710 0.72770
C13 C 0.8198(15) 0.4595(7) 0.7213(4)
C14 C 0.8046(17) 0.5016(8) 0.7476(5)
C15 C 0.838(2) 0.4974(11) 0.7892(5)
C16 C 0.888(2) 0.4511(13) 0.8044(5)
C17 C 0.903(3) 0.4090(12) 0.7781(7)
C18 C 0.869(2) 0.4132(9) 0.7365(6)
C19 C 0.774(2) 0.4607(10) 0.6782(5)
H25 H 0.77110 0.53330 0.73720
H26 H 0.82810 0.52620 0.80720
H27 H 0.91070 0.44820 0.83280
H28 H 0.93630 0.37730 0.78840
H29 H 0.87920 0.38440 0.71850
H30 H 0.79370 0.42860 0.66400
H31 H 0.79440 0.49350 0.66490
H32 H 0.70390 0.46090 0.67700
C20 C 1.0514(13) 0.8698(8) 0.7579(5)
C21 C 1.0124(16) 0.8350(8) 0.7843(6)
C22 C 0.9318(16) 0.8040(9) 0.7700(9)
C23 C 0.8903(17) 0.8079(11) 0.7292(10)
C24 C 0.929(2) 0.8426(13) 0.7028(7)
C25 C 1.010(2) 0.8736(10) 0.7171(5)
C26 C 1.116(3) 0.9138(14) 0.7757(9)
H33 H 1.04080 0.83240 0.81220
H34 H 0.90510 0.78030 0.78800
H35 H 0.83520 0.78670 0.71940
H36 H 0.90090 0.84520 0.67500
H37 H 1.03660 0.89740 0.69910
H38 H 1.13930 0.93440 0.75350
H39 H 1.17150 0.89810 0.79330
H40 H 1.08130 0.93810 0.79180
C27 C 1.1183(10) 0.4705(5) 0.9607(5)
C28 C 1.0255(10) 0.4886(7) 0.9470(6)
C29 C 1.0042(13) 0.5436(7) 0.9479(7)
C30 C 1.0759(17) 0.5806(5) 0.9625(7)
C31 C 1.1687(15) 0.5625(5) 0.9762(6)
C32 C 1.1899(10) 0.5074(6) 0.9753(5)
C33 C 1.1371(15) 0.4117(7) 0.9658(9)
H41 H 0.97650 0.46340 0.93700
H42 H 0.94080 0.55600 0.93850
H43 H 1.06140 0.61820 0.96310
H44 H 1.21770 0.58770 0.98620
H45 H 1.25340 0.49500 0.98470
H46 H 1.20560 0.40580 0.97570
H47 H 1.11990 0.39330 0.93950
H48 H 1.09840 0.39690 0.98570
C34 C 0.8340(16) 0.5223(7) 0.5315(5)
C35 C 0.8488(19) 0.4835(8) 0.5624(6)
C36 C 0.881(2) 0.4319(8) 0.5540(9)
C37 C 0.898(2) 0.4191(8) 0.5146(10)
C38 C 0.883(3) 0.4578(10) 0.4838(8)
C39 C 0.851(2) 0.5094(9) 0.4922(5)
C40 C 0.804(3) 0.5772(9) 0.5405(7)
H49 H 0.83700 0.49230 0.58930
H50 H 0.89090 0.40550 0.57510
H51 H 0.91990 0.38380 0.50890
H52 H 0.89500 0.44900 0.45690
H53 H 0.84120 0.53590 0.47110
H54 H 0.79750 0.59890 0.51540
H55 H 0.85310 0.59360 0.56110
H56 H 0.74250 0.57580 0.55100
La1 La 0.4715(1) 0.6708(1) 0.6802(1)
Si1 Si 0.4248(5) 0.5302(3) 0.5981(2)
Si2 Si 0.2428(7) 0.7529(4) 0.6033(2)
Si3 Si 0.6630(6) 0.7361(4) 0.5978(3)
C41 C 0.5028(11) 0.5683(9) 0.6455(4)
C42 C 0.4982(10) 0.5559(8) 0.6868(4)
C43 C 0.5877(10) 0.5724(9) 0.7085(5)
C44 C 0.6414(14) 0.5978(10) 0.6805(4)
C45 C 0.5883(11) 0.5962(9) 0.6405(5)
C46 C 0.4067(19) 0.5742(10) 0.5558(7)
C47 C 0.3095(15) 0.5058(9) 0.6099(6)
C48 C 0.4932(9) 0.4688(6) 0.5847(3)
C49 C 0.5927(8) 0.4824(8) 0.5740(5)
C50 C 0.5057(13) 0.4278(7) 0.6200(4)
C51 C 0.434(1) 0.4420(7) 0.5478(4)
C52 C 0.2842(16) 0.7105(5) 0.6426(4)
C53 C 0.2872(19) 0.6534(5) 0.6428(5)
C54 C 0.2907(18) 0.6284(6) 0.6816(4)
C55 C 0.296(2) 0.6730(5) 0.7090(5)
C56 C 0.289(2) 0.7202(8) 0.6848(4)
C57 C 0.2991(19) 0.7318(11) 0.5584(7)
C58 C 0.2767(18) 0.8293(9) 0.6252(7)
C59 C 0.0991(13) 0.7396(5) 0.5833(4)
C60 C 0.077(2) 0.6808(4) 0.5713(6)
C61 C 0.0669(19) 0.7764(6) 0.5471(4)
C62 C 0.0442(16) 0.7545(8) 0.6184(4)
C63 C 0.5863(9) 0.7488(8) 0.6432(4)
C64 C 0.6449(12) 0.7361(8) 0.6808(4)
C65 C 0.5933(11) 0.7617(8) 0.7092(5)
C66 C 0.5130(13) 0.7866(9) 0.6857(4)
C67 C 0.4953(12) 0.7740(9) 0.6432(4)
C68 C 0.577(2) 0.7155(11) 0.5519(8)
C69 C 0.7668(19) 0.6931(11) 0.6137(8)
C70 C 0.6977(8) 0.8030(7) 0.5796(4)
C71 C 0.6093(9) 0.8363(9) 0.5628(5)
C72 C 0.7612(12) 0.7955(12) 0.5463(5)
C73 C 0.7536(14) 0.8317(11) 0.6159(5)
H57 H 0.44600 0.53980 0.69780
H58 H 0.60830 0.56740 0.73700
H59 H 0.70340 0.61350 0.68750
H60 H 0.60620 0.61070 0.61600
H61 H 0.36460 0.60410 0.56160
H62 H 0.37650 0.55420 0.53170
H63 H 0.46880 0.58870 0.55060
H64 H 0.27520 0.48710 0.58590
H65 H 0.27090 0.53660 0.61690
H66 H 0.32020 0.48070 0.63310
H67 H 0.58630 0.50800 0.55110
H68 H 0.62390 0.44910 0.56630
H69 H 0.63200 0.49880 0.59790
H70 H 0.53770 0.39520 0.61160
H71 H 0.44240 0.41800 0.62700
H72 H 0.54500 0.44390 0.64390
H73 H 0.46720 0.40930 0.54030
H74 H 0.42620 0.46730 0.52470
H75 H 0.37050 0.43210 0.55460
H76 H 0.28700 0.63290 0.61840
H77 H 0.28950 0.59070 0.68780
H78 H 0.30370 0.67130 0.73810
H79 H 0.28710 0.75560 0.69610
H80 H 0.28430 0.69350 0.55220
H81 H 0.36910 0.73650 0.56440
H82 H 0.27380 0.75410 0.53470
H83 H 0.34650 0.83220 0.63300
H84 H 0.24440 0.83620 0.64910
H85 H 0.25530 0.85610 0.60380
H86 H 0.11260 0.67050 0.54910
H87 H 0.00760 0.67690 0.56200
H88 H 0.09570 0.65730 0.59500
H89 H 0.08120 0.81420 0.55490
H90 H -0.00260 0.77220 0.53860
H91 H 0.10130 0.76670 0.52430
H92 H -0.02520 0.75170 0.60910
H93 H 0.06020 0.79180 0.62720
H94 H 0.06240 0.72970 0.64130
H95 H 0.70340 0.71590 0.68560
H96 H 0.60930 0.76200 0.73820
H97 H 0.47240 0.81080 0.69780
H98 H 0.44220 0.78020 0.62240
H99 H 0.61240 0.71120 0.52850
H100 H 0.52780 0.74350 0.54580
H101 H 0.54700 0.68100 0.55740
H102 H 0.81210 0.71220 0.63420
H103 H 0.79860 0.68440 0.58990
H104 H 0.74570 0.65950 0.62560
H105 H 0.62980 0.87160 0.55340
H106 H 0.56900 0.84190 0.58440
H107 H 0.57230 0.81700 0.53980
H108 H 0.81790 0.77400 0.55700
H109 H 0.78170 0.83110 0.53750
H110 H 0.72480 0.77670 0.52290
H111 H 0.71330 0.83500 0.63770
H112 H 0.77220 0.86790 0.60760
H113 H 0.81160 0.81080 0.62590
La2 La 0.5282(1) 0.6708(1) 0.8186(1)
Si4 Si 0.5761(6) 0.5332(3) 0.8995(2)
Si5 Si 0.7646(6) 0.7519(4) 0.8953(3)
Si6 Si 0.3442(5) 0.7355(3) 0.9022(2)
C74 C 0.5078(10) 0.5634(7) 0.8583(4)
C75 C 0.5044(11) 0.5521(8) 0.8162(4)
C76 C 0.4269(11) 0.5798(8) 0.7925(5)
C77 C 0.3710(12) 0.6050(8) 0.8198(4)
C78 C 0.4253(11) 0.5965(8) 0.8587(5)
C79 C 0.6074(19) 0.5812(10) 0.9493(7)
C80 C 0.693(2) 0.5115(13) 0.8808(9)
C81 C 0.5064(9) 0.4717(6) 0.9163(3)
C82 C 0.4127(9) 0.4949(8) 0.9275(5)
C83 C 0.4829(16) 0.4361(8) 0.8785(4)
C84 C 0.5542(15) 0.4372(9) 0.9518(5)
C85 C 0.7297(16) 0.6985(5) 0.8510(4)
C86 C 0.7298(15) 0.6417(5) 0.8554(4)
C87 C 0.7185(19) 0.6205(6) 0.8155(4)
C88 C 0.7149(15) 0.6644(5) 0.7880(5)
C89 C 0.7194(16) 0.7141(6) 0.8092(4)
C90 C 0.692(2) 0.7495(11) 0.9413(8)
C91 C 0.757(2) 0.8191(10) 0.8828(8)
C92 C 0.8914(13) 0.7523(5) 0.9104(4)
C93 C 0.920(2) 0.6954(4) 0.9251(5)
C94 C 0.9231(18) 0.7931(5) 0.9442(4)
C95 C 0.9422(19) 0.7656(9) 0.8735(5)
C96 C 0.3961(10) 0.7439(9) 0.8563(4)
C97 C 0.3750(12) 0.7462(8) 0.8131(4)
C98 C 0.4423(10) 0.7701(8) 0.7904(5)
C99 C 0.5227(12) 0.7853(9) 0.8187(4)
C100 C 0.4843(11) 0.7716(7) 0.8550(4)
C101 C 0.4112(16) 0.6967(9) 0.9454(6)
C102 C 0.228(3) 0.6943(15) 0.8888(11)
C103 C 0.2981(9) 0.8097(8) 0.9161(4)
C104 C 0.3835(9) 0.8480(9) 0.9253(6)
C105 C 0.2463(12) 0.8051(10) 0.9533(4)
C106 C 0.2300(12) 0.8314(10) 0.8798(4)
H114 H 0.54830 0.52900 0.80510
H115 H 0.41460 0.58130 0.76340
H116 H 0.31110 0.62320 0.81340
H117 H 0.40800 0.61180 0.88300
H118 H 0.54750 0.59400 0.95810
H119 H 0.64540 0.61240 0.94240
H120 H 0.64460 0.56050 0.97150
H121 H 0.72570 0.54340 0.87150
H122 H 0.67880 0.48580 0.85800
H123 H 0.73550 0.49400 0.90330
H124 H 0.42670 0.51670 0.95250
H125 H 0.36930 0.46510 0.93220
H126 H 0.38200 0.51780 0.90510
H127 H 0.44050 0.40640 0.88440
H128 H 0.54260 0.42110 0.87100
H129 H 0.45050 0.45790 0.85580
H130 H 0.51090 0.40760 0.95700
H131 H 0.56820 0.45980 0.97640
H132 H 0.61440 0.42200 0.94480
H133 H 0.73610 0.62180 0.88030
H134 H 0.71400 0.58320 0.80830
H135 H 0.71010 0.66090 0.75910
H136 H 0.71620 0.74980 0.79810
H137 H 0.62520 0.75970 0.93200
H138 H 0.72070 0.77490 0.96250
H139 H 0.69460 0.71270 0.95260
H140 H 0.79660 0.82630 0.86110
H141 H 0.78100 0.84090 0.90690
H142 H 0.69010 0.82860 0.87310
H143 H 0.88730 0.68640 0.94870
H144 H 0.98950 0.69360 0.93310
H145 H 0.90020 0.66950 0.90300
H146 H 0.99330 0.79190 0.95130
H147 H 0.89300 0.78400 0.96840
H148 H 0.90320 0.82960 0.93480
H149 H 0.92410 0.73870 0.85190
H150 H 1.01210 0.76480 0.88180
H151 H 0.92280 0.80190 0.86320
H152 H 0.31610 0.73190 0.79950
H153 H 0.43470 0.77500 0.76150
H154 H 0.58330 0.80000 0.81470
H155 H 0.52060 0.78180 0.88040
H156 H 0.47240 0.71490 0.95490
H157 H 0.42370 0.65990 0.93630
H158 H 0.37260 0.69480 0.96790
H159 H 0.24240 0.65950 0.87670
H160 H 0.18220 0.71460 0.86920
H161 H 0.19890 0.68770 0.91380
H162 H 0.42790 0.83410 0.94860
H163 H 0.36060 0.88410 0.93190
H164 H 0.41700 0.85050 0.90130
H165 H 0.22110 0.84080 0.95960
H166 H 0.29150 0.79230 0.97680
H167 H 0.19290 0.77930 0.94760
H168 H 0.20870 0.86790 0.88610
H169 H 0.17400 0.80740 0.87430
H170 H 0.26340 0.83280 0.85570
H171? H 0.73440 0.49340 0.67330
H172? H 0.73360 0.42850 0.67240
H173? H 0.82410 0.46110 0.66020
H174? H 1.12210 0.91260 0.80560
H175? H 1.08990 0.94900 0.76580
H176? H 1.18010 0.90900 0.76730
H177? H 1.07700 0.39160 0.95820
H178? H 1.16270 0.40410 0.99450
H179? H 1.18420 0.40040 0.94820
H180? H 0.79790 0.58000 0.56960
H181? H 0.74230 0.58530 0.52390
H182? H 0.85290 0.60310 0.53400
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
K1 O1 2.803 1_555 1_555
O1 C1 1.420 1_555 1_555
O2 K1 2.819 1_555 1_555
O3 K1 2.988 1_555 1_555
O4 K1 2.715 1_555 1_555
O5 K1 2.713 1_555 1_555
O6 K1 2.813 1_555 1_555
C1 C2 1.634 1_555 1_555
C2 O2 1.416 1_555 1_555
C3 O2 1.414 1_555 1_555
C4 O3 1.411 1_555 1_555
C5 O3 1.411 1_555 1_555
C6 O4 1.413 1_555 1_555
C7 O4 1.423 1_555 1_555
C8 O5 1.415 1_555 1_555
C9 O5 1.436 1_555 1_555
C10 O6 1.413 1_555 1_555
C11 O6 1.414 1_555 1_555
C12 O1 1.419 1_555 1_555
H1 C1 0.996 1_555 1_555
H2 C1 0.986 1_555 1_555
H3 C2 0.988 1_555 1_555
H4 C2 0.992 1_555 1_555
H5 C3 0.990 1_555 1_555
H6 C3 0.987 1_555 1_555
H7 C4 0.991 1_555 1_555
H8 C4 0.991 1_555 1_555
H9 C5 0.990 1_555 1_555
H10 C5 0.988 1_555 1_555
H11 C6 0.985 1_555 1_555
H12 C6 0.997 1_555 1_555
H13 C7 0.983 1_555 1_555
H14 C7 0.992 1_555 1_555
H15 C8 0.990 1_555 1_555
H16 C8 0.992 1_555 1_555
H17 C9 0.987 1_555 1_555
H18 C9 0.992 1_555 1_555
H19 C10 0.989 1_555 1_555
H20 C10 0.992 1_555 1_555
H21 C11 0.991 1_555 1_555
H22 C11 0.985 1_555 1_555
H23 C12 0.989 1_555 1_555
H24 C12 0.993 1_555 1_555
C13 C14 1.389 1_555 1_555
C14 C15 1.390 1_555 1_555
C15 C16 1.395 1_555 1_555
C16 C17 1.388 1_555 1_555
C17 C18 1.391 1_555 1_555
C18 C13 1.390 1_555 1_555
C19 C13 1.475 1_555 1_555
H25 C14 0.950 1_555 1_555
H26 C15 0.948 1_555 1_555
H27 C16 0.948 1_555 1_555
H28 C17 0.948 1_555 1_555
H29 C18 0.949 1_555 1_555
H30 C19 0.979 1_555 1_555
H31 C19 0.982 1_555 1_555
H32 C19 0.979 1_555 1_555
C20 C21 1.389 1_555 1_555
C21 C22 1.390 1_555 1_555
C22 C23 1.392 1_555 1_555
C23 C24 1.386 1_555 1_555
C24 C25 1.395 1_555 1_555
C25 C20 1.391 1_555 1_555
C26 C20 1.480 1_555 1_555
H33 C21 0.952 1_555 1_555
H34 C22 0.948 1_555 1_555
H35 C23 0.951 1_555 1_555
H36 C24 0.948 1_555 1_555
H37 C25 0.948 1_555 1_555
H38 C26 0.985 1_555 1_555
H39 C26 0.982 1_555 1_555
H40 C26 0.976 1_555 1_555
C27 C28 1.389 1_555 1_555
C28 C29 1.389 1_555 1_555
C29 C30 1.392 1_555 1_555
C30 C31 1.389 1_555 1_555
C31 C32 1.392 1_555 1_555
C32 C27 1.389 1_555 1_555
C33 C27 1.478 1_555 1_555
H41 C28 0.950 1_555 1_555
H42 C29 0.950 1_555 1_555
H43 C30 0.950 1_555 1_555
H44 C31 0.950 1_555 1_555
H45 C32 0.951 1_555 1_555
H46 C33 0.981 1_555 1_555
H47 C33 0.978 1_555 1_555
H48 C33 0.980 1_555 1_555
C34 C35 1.392 1_555 1_555
C35 C36 1.391 1_555 1_555
C36 C37 1.391 1_555 1_555
C37 C38 1.388 1_555 1_555
C38 C39 1.390 1_555 1_555
C39 C34 1.389 1_555 1_555
C40 C34 1.460 1_555 1_555
H49 C35 0.951 1_555 1_555
H50 C36 0.949 1_555 1_555
H51 C37 0.950 1_555 1_555
H52 C38 0.952 1_555 1_555
H53 C39 0.950 1_555 1_555
H54 C40 0.979 1_555 1_555
H55 C40 0.983 1_555 1_555
H56 C40 0.975 1_555 1_555
La1 C41 2.834 1_555 1_555
Si1 C41 2.009 1_555 1_555
Si2 C52 1.702 1_555 1_555
Si3 C63 1.990 1_555 1_555
C41 C42 1.407 1_555 1_555
C42 La1 2.861 1_555 1_555
C43 La1 2.996 1_555 1_555
C44 La1 2.985 1_555 1_555
C45 La1 2.897 1_555 1_555
C46 Si1 1.757 1_555 1_555
C47 Si1 1.819 1_555 1_555
C48 Si1 1.878 1_555 1_555
C49 C48 1.525 1_555 1_555
C50 C48 1.533 1_555 1_555
C51 C48 1.523 1_555 1_555
C52 La1 2.910 1_555 1_555
C53 La1 2.735 1_555 1_555
C54 La1 2.750 1_555 1_555
C55 La1 2.763 1_555 1_555
C56 La1 2.859 1_555 1_555
C57 Si2 1.850 1_555 1_555
C58 Si2 2.049 1_555 1_555
C59 Si2 2.056 1_555 1_555
C60 C59 1.523 1_555 1_555
C61 C59 1.516 1_555 1_555
C62 C59 1.525 1_555 1_555
C63 La1 2.888 1_555 1_555
C64 La1 2.915 1_555 1_555
C65 La1 2.896 1_555 1_555
C66 La1 2.913 1_555 1_555
C67 La1 2.862 1_555 1_555
C68 Si3 1.867 1_555 1_555
C69 Si3 1.817 1_555 1_555
C70 Si3 1.844 1_555 1_555
C71 C70 1.524 1_555 1_555
C72 C70 1.521 1_555 1_555
C73 C70 1.511 1_555 1_555
H57 C42 0.949 1_555 1_555
H58 C43 0.952 1_555 1_555
H59 C44 0.950 1_555 1_555
H60 C45 0.950 1_555 1_555
H61 C46 0.980 1_555 1_555
H62 C46 0.979 1_555 1_555
H63 C46 0.979 1_555 1_555
H64 C47 0.981 1_555 1_555
H65 C47 0.979 1_555 1_555
H66 C47 0.979 1_555 1_555
H67 C49 0.979 1_555 1_555
H68 C49 0.981 1_555 1_555
H69 C49 0.982 1_555 1_555
H70 C50 0.980 1_555 1_555
H71 C50 0.979 1_555 1_555
H72 C50 0.979 1_555 1_555
H73 C51 0.980 1_555 1_555
H74 C51 0.979 1_555 1_555
H75 C51 0.980 1_555 1_555
H76 C53 0.950 1_555 1_555
H77 C54 0.952 1_555 1_555
H78 C55 0.952 1_555 1_555
H79 C56 0.951 1_555 1_555
H80 C57 0.982 1_555 1_555
H81 C57 0.981 1_555 1_555
H82 C57 0.980 1_555 1_555
H83 C58 0.979 1_555 1_555
H84 C58 0.979 1_555 1_555
H85 C58 0.982 1_555 1_555
H86 C60 0.977 1_555 1_555
H87 C60 0.983 1_555 1_555
H88 C60 0.978 1_555 1_555
H89 C61 0.980 1_555 1_555
H90 C61 0.981 1_555 1_555
H91 C61 0.980 1_555 1_555
H92 C62 0.981 1_555 1_555
H93 C62 0.980 1_555 1_555
H94 C62 0.977 1_555 1_555
H95 C64 0.954 1_555 1_555
H96 C65 0.951 1_555 1_555
H97 C66 0.951 1_555 1_555
H98 C67 0.950 1_555 1_555
H99 C68 0.982 1_555 1_555
H100 C68 0.976 1_555 1_555
H101 C68 0.977 1_555 1_555
H102 C69 0.980 1_555 1_555
H103 C69 0.981 1_555 1_555
H104 C69 0.980 1_555 1_555
H105 C71 0.981 1_555 1_555
H106 C71 0.981 1_555 1_555
H107 C71 0.979 1_555 1_555
H108 C72 0.979 1_555 1_555
H109 C72 0.980 1_555 1_555
H110 C72 0.979 1_555 1_555
H111 C73 0.980 1_555 1_555
H112 C73 0.980 1_555 1_555
H113 C73 0.980 1_555 1_555
La2 C74 2.985 1_555 1_555
Si4 C74 1.717 1_555 1_555
Si5 C85 1.976 1_555 1_555
Si6 C96 1.784 1_555 1_555
C74 C75 1.411 1_555 1_555
C75 La2 2.944 1_555 1_555
C76 La2 2.728 1_555 1_555
C77 La2 2.742 1_555 1_555
C78 La2 2.781 1_555 1_555
C79 Si4 2.022 1_555 1_555
C80 Si4 1.909 1_555 1_555
C81 Si4 1.928 1_555 1_555
C82 C81 1.527 1_555 1_555
C83 C81 1.522 1_555 1_555
C84 C81 1.523 1_555 1_555
C85 La2 2.956 1_555 1_555
C86 La2 3.001 1_555 1_555
C87 La2 2.959 1_555 1_555
C88 La2 2.943 1_555 1_555
C89 La2 2.944 1_555 1_555
C90 Si5 1.946 1_555 1_555
C91 Si5 1.707 1_555 1_555
C92 Si5 1.778 1_555 1_555
C93 C92 1.519 1_555 1_555
C94 C92 1.520 1_555 1_555
C95 C92 1.532 1_555 1_555
C96 La2 2.981 1_555 1_555
C97 La2 2.827 1_555 1_555
C98 La2 2.826 1_555 1_555
C99 La2 2.823 1_555 1_555
C100 La2 2.865 1_555 1_555
C101 Si6 1.857 1_555 1_555
C102 Si6 1.918 1_555 1_555
C103 Si6 2.014 1_555 1_555
C104 C103 1.521 1_555 1_555
C105 C103 1.517 1_555 1_555
C106 C103 1.519 1_555 1_555
H114 C75 0.950 1_555 1_555
H115 C76 0.952 1_555 1_555
H116 C77 0.949 1_555 1_555
H117 C78 0.949 1_555 1_555
H118 C79 0.980 1_555 1_555
H119 C79 0.981 1_555 1_555
H120 C79 0.980 1_555 1_555
H121 C80 0.981 1_555 1_555
H122 C80 0.982 1_555 1_555
H123 C80 0.983 1_555 1_555
H124 C82 0.981 1_555 1_555
H125 C82 0.980 1_555 1_555
H126 C82 0.980 1_555 1_555
H127 C83 0.980 1_555 1_555
H128 C83 0.979 1_555 1_555
H129 C83 0.979 1_555 1_555
H130 C84 0.980 1_555 1_555
H131 C84 0.981 1_555 1_555
H132 C84 0.981 1_555 1_555
H133 C86 0.950 1_555 1_555
H134 C87 0.949 1_555 1_555
H135 C88 0.950 1_555 1_555
H136 C89 0.952 1_555 1_555
H137 C90 0.976 1_555 1_555
H138 C90 0.981 1_555 1_555
H139 C90 0.979 1_555 1_555
H140 C91 0.983 1_555 1_555
H141 C91 0.979 1_555 1_555
H142 C91 0.976 1_555 1_555
H143 C93 0.984 1_555 1_555
H144 C93 0.974 1_555 1_555
H145 C93 0.979 1_555 1_555
H146 C94 0.980 1_555 1_555
H147 C94 0.981 1_555 1_555
H148 C94 0.979 1_555 1_555
H149 C95 0.980 1_555 1_555
H150 C95 0.980 1_555 1_555
H151 C95 0.982 1_555 1_555
H152 C97 0.950 1_555 1_555
H153 C98 0.952 1_555 1_555
H154 C99 0.951 1_555 1_555
H155 C100 0.950 1_555 1_555
H156 C101 0.980 1_555 1_555
H157 C101 0.979 1_555 1_555
H158 C101 0.981 1_555 1_555
H159 C102 0.979 1_555 1_555
H160 C102 0.981 1_555 1_555
H161 C102 0.985 1_555 1_555
H162 C104 0.980 1_555 1_555
H163 C104 0.981 1_555 1_555
H164 C104 0.979 1_555 1_555
H165 C105 0.982 1_555 1_555
H166 C105 0.981 1_555 1_555
H167 C105 0.980 1_555 1_555
H168 C106 0.980 1_555 1_555
H169 C106 0.979 1_555 1_555
H170 C106 0.980 1_555 1_555
C3 C4 1.643 1_555 1_555
C5 C6 1.632 1_555 1_555
C7 C8 1.640 1_555 1_555
C9 C10 1.635 1_555 1_555
C11 C12 1.643 1_555 1_555
C41 C45 1.413 1_555 1_555
C42 C43 1.413 1_555 1_555
C43 C44 1.418 1_555 1_555
C44 C45 1.421 1_555 1_555
C52 C53 1.408 1_555 1_555
C52 C56 1.405 1_555 1_555
C53 C54 1.415 1_555 1_555
C54 C55 1.419 1_555 1_555
C55 C56 1.407 1_555 1_555
C63 C64 1.422 1_555 1_555
C63 C67 1.420 1_555 1_555
C64 C65 1.412 1_555 1_555
C65 C66 1.413 1_555 1_555
C66 C67 1.423 1_555 1_555
C74 C78 1.418 1_555 1_555
C75 C76 1.420 1_555 1_555
C76 C77 1.419 1_555 1_555
C77 C78 1.412 1_555 1_555
C85 C86 1.407 1_555 1_555
C85 C89 1.419 1_555 1_555
C86 C87 1.404 1_555 1_555
C87 C88 1.408 1_555 1_555
C88 C89 1.408 1_555 1_555
C96 C97 1.415 1_555 1_555
C96 C100 1.419 1_555 1_555
C97 C98 1.415 1_555 1_555
C98 C99 1.409 1_555 1_555
C99 C100 1.423 1_555 1_555
#END

data_CSD_CIF_QUMFIP
_audit_creation_date 2015-06-10
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD QUMFIP
_database_code_depnum_ccdc_archive 'CCDC 916319'
_chemical_formula_sum 'C66 H88 N4 Nd4 O22'
_chemical_formula_moiety
;
C64 H80 N4 Nd4 O20,2(C1 H4 O1)
;
_journal_coden_Cambridge 1295
_journal_volume 56
_journal_year 2015
_journal_page_first 79
_journal_name_full 'Inorg.Chem.Commun. '
loop_
_publ_author_name
"Ruo-Xi Chen"
"Ting Gao"
"Wen-Bin Sun"
"Hong-Feng Li"
"Yu-Hong Wu"
"Miao-Miao Xu"
"Xiao-Yan Zou"
"Peng-Fei Yan"
_chemical_name_systematic
;
bis(μ~3~-2,2'-(Ethane-1,2-diylbis(nitrilomethylylidene))diphenolato)-bis(μ~3
~-hydroxo)-bis(μ~2~-acetylacetonato)-tetrakis(acetylacetonato)-bis(methanol)-
tetra-neodymium methanol solvate
;
_cell_volume   7294.503
_exptl_crystal_density_diffrn 1.699
_diffrn_ambient_temperature 293
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.0421
_refine_ls_wR_factor_gt 0.0421
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'C 2/c'
_symmetry_Int_Tables_number 15
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y,1/2-z
3 1/2+x,1/2+y,z
4 1/2-x,1/2+y,1/2-z
5 -x,-y,-z
6 x,-y,-1/2+z
7 -1/2-x,-1/2-y,-z
8 -1/2+x,-1/2-y,-1/2+z
_cell_length_a 25.6485(9)
_cell_length_b 15.2951(4)
_cell_length_c 20.8368(8)
_cell_angle_alpha 90
_cell_angle_beta 116.826(5)
_cell_angle_gamma 90
_cell_formula_units_Z 4
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
N 0.68
Nd 2.01
O 0.68
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C 0.2949(2) 0.5242(3) 0.4755(3)
C2 C 0.3331(2) 0.5342(4) 0.4447(3)
H1 H 0.33950 0.48700 0.42100
C3 C 0.3616(3) 0.6121(4) 0.4485(4)
H2 H 0.38650 0.61670 0.42730
C4 C 0.3533(3) 0.6830(4) 0.4836(4)
H3 H 0.37230 0.73560 0.48600
C5 C 0.3166(3) 0.6751(4) 0.5150(3)
H4 H 0.31200 0.72230 0.54000
C6 C 0.2862(2) 0.5979(4) 0.5104(3)
C7 C 0.2465(2) 0.5972(4) 0.5432(3)
H5 H 0.25260 0.63970 0.57770
C8 C 0.1697(2) 0.5593(4) 0.5687(3)
H6 H 0.13580 0.59490 0.53980
H7 H 0.19310 0.59020 0.61310
C9 C 0.1504(3) 0.4725(4) 0.5848(3)
H8 H 0.18430 0.43970 0.61780
H9 H 0.12530 0.48210 0.60780
C10 C 0.0674(2) 0.3961(4) 0.5041(3)
H10 H 0.05320 0.41140 0.53650
C11 C 0.0289(2) 0.3451(4) 0.4426(3)
C12 C -0.0300(3) 0.3372(4) 0.4299(4)
H11 H -0.04190 0.36640 0.46030
C13 C -0.0704(3) 0.2881(5) 0.3744(4)
H12 H -0.10890 0.28440 0.36690
C14 C -0.0522(3) 0.2450(4) 0.3305(4)
H13 H -0.07920 0.21210 0.29240
C15 C 0.0047(2) 0.2487(4) 0.3410(3)
H14 H 0.01570 0.21770 0.31060
C16 C 0.0465(2) 0.2992(3) 0.3972(3)
C17 C 0.1007(3) 0.2072(5) 0.6228(4)
H15 H 0.12420 0.17000 0.66250
H16 H 0.06100 0.20610 0.61550
H17 H 0.11540 0.26600 0.63290
C18 C 0.1032(3) 0.1750(4) 0.5555(4)
C19 C 0.0572(3) 0.1248(4) 0.5067(4)
H18 H 0.02570 0.11580 0.51650
C20 C 0.0544(3) 0.0875(4) 0.4452(4)
C21 C 0.0031(3) 0.0286(5) 0.4009(4)
H19 H -0.01800 0.05220 0.35340
H20 H -0.02240 0.02490 0.42330
H21 H 0.01720 -0.02880 0.39810
C22 C 0.1882(3) 0.0488(4) 0.2567(3)
H22 H 0.19730 -0.00370 0.28490
H23 H 0.21670 0.05790 0.23950
H24 H 0.15010 0.04340 0.21660
C23 C 0.1887(2) 0.1258(4) 0.3027(3)
C24 C 0.2103(2) 0.2061(4) 0.2925(3)
H25 H 0.22700 0.20590 0.26110
C25 C 0.2096(2) 0.2855(4) 0.3238(3)
C26 C 0.2278(3) 0.3667(4) 0.2984(3)
H26 H 0.19450 0.40400 0.27410
H27 H 0.24350 0.35080 0.26600
H28 H 0.25710 0.39710 0.33900
C27 C 0.0247(3) 0.6606(4) 0.3678(4)
H29 H -0.00810 0.65070 0.32180
H30 H 0.03250 0.72220 0.37470
H31 H 0.01600 0.63840 0.40500
C28 C 0.0775(2) 0.6142(4) 0.3707(3)
C29 C 0.1127(3) 0.6566(4) 0.3459(3)
H32 H 0.10340 0.71440 0.33120
C30 C 0.1607(3) 0.6209(4) 0.3409(3)
C31 C 0.1944(3) 0.6745(4) 0.3111(4)
H33 H 0.23530 0.67270 0.34400
H34 H 0.18100 0.73400 0.30490
H35 H 0.18820 0.65090 0.26550
C32 C 0.0638(3) 0.4660(4) 0.2315(3)
H36 H 0.06680 0.52470 0.24910
H37 H 0.02330 0.45080 0.20400
H38 H 0.08320 0.46190 0.20150
N1 N 0.20418(19) 0.5442(3) 0.5294(2)
N2 N 0.11882(19) 0.4225(3) 0.5189(2)
O1 O 0.26992(14) 0.4471(2) 0.47402(18)
O2 O 0.10126(14) 0.2995(2) 0.40643(19)
O3 O 0.14879(16) 0.1947(2) 0.5496(2)
O4 O 0.09228(16) 0.0953(2) 0.4227(2)
O5 O 0.16876(17) 0.1136(2) 0.3466(2)
O6 O 0.19366(15) 0.2950(2) 0.37351(18)
O7 O 0.08642(15) 0.5381(3) 0.3958(2)
O8 O 0.17834(15) 0.5434(2) 0.35868(19)
O9 O 0.0905(2) 0.4074(3) 0.2907(2)
H39 H 0.079(3) 0.3574(17) 0.280(4)
O10 O 0.28076(14) 0.1828(2) 0.48269(17)
H40 H 0.289(2) 0.185(3) 0.4480(18)
Nd1 Nd 0.177798(11) 0.181442(18) 0.454562(15)
Nd2 Nd 0.163702(11) 0.428426(19) 0.426427(15)
C33 C 0.0634(5) 0.9810(7) 0.2881(7)
H41 H 0.06000 0.99270 0.33140
H42 H 0.02590 0.98780 0.24730
H43 H 0.09060 1.02130 0.28440
O11 O 0.0835(5) 0.8947(6) 0.2901(6)
H44 H 0.05490 0.85850 0.26820
C1F C 0.2051(2) -0.0242(3) 0.5245(3)
C2F C 0.1669(2) -0.0342(4) 0.5553(3)
H1F H 0.16050 0.01300 0.57900
C3F C 0.1384(3) -0.1121(4) 0.5515(4)
H2F H 0.11350 -0.11670 0.57270
C4F C 0.1467(3) -0.1830(4) 0.5164(4)
H3F H 0.12770 -0.23560 0.51400
C5F C 0.1834(3) -0.1751(4) 0.4850(3)
H4F H 0.18800 -0.22230 0.46000
C6F C 0.2138(2) -0.0979(4) 0.4896(3)
C7F C 0.2535(2) -0.0972(4) 0.4568(3)
H5F H 0.24740 -0.13970 0.42230
C8F C 0.3303(2) -0.0593(4) 0.4313(3)
H6F H 0.36420 -0.09490 0.46020
H7F H 0.30690 -0.09020 0.38690
C9F C 0.3496(3) 0.0275(4) 0.4152(3)
H8F H 0.31570 0.06030 0.38220
H9F H 0.37470 0.01790 0.39220
C10F C 0.4326(2) 0.1039(4) 0.4959(3)
H10F H 0.44680 0.08860 0.46350
C11F C 0.4711(2) 0.1549(4) 0.5574(3)
C12F C 0.5300(3) 0.1628(4) 0.5701(4)
H11F H 0.54190 0.13360 0.53970
C13F C 0.5704(3) 0.2119(5) 0.6256(4)
H12F H 0.60890 0.21560 0.63310
C14F C 0.5522(3) 0.2550(4) 0.6695(4)
H13F H 0.57920 0.28790 0.70760
C15F C 0.4953(2) 0.2513(4) 0.6590(3)
H14F H 0.48430 0.28230 0.68940
C16F C 0.4535(2) 0.2008(3) 0.6028(3)
C17F C 0.3993(3) 0.2928(5) 0.3772(4)
H15F H 0.37580 0.33000 0.33750
H16F H 0.43900 0.29390 0.38450
H17F H 0.38460 0.23400 0.36710
C18F C 0.3968(3) 0.3250(4) 0.4445(4)
C19F C 0.4428(3) 0.3752(4) 0.4933(4)
H18F H 0.47430 0.38420 0.48350
C20F C 0.4456(3) 0.4125(4) 0.5548(4)
C21F C 0.4969(3) 0.4714(5) 0.5991(4)
H19F H 0.51800 0.44780 0.64660
H20F H 0.52240 0.47510 0.57670
H21F H 0.48280 0.52880 0.60190
C22F C 0.3118(3) 0.4512(4) 0.7433(3)
H22F H 0.30270 0.50370 0.71510
H23F H 0.28330 0.44210 0.76050
H24F H 0.34990 0.45660 0.78340
C23F C 0.3113(2) 0.3742(4) 0.6973(3)
C24F C 0.2897(2) 0.2939(4) 0.7075(3)
H25F H 0.27300 0.29410 0.73890
C25F C 0.2904(2) 0.2145(4) 0.6762(3)
C26F C 0.2722(3) 0.1333(4) 0.7016(3)
H26F H 0.30550 0.09600 0.72590
H27F H 0.25650 0.14920 0.73400
H28F H 0.24290 0.10290 0.66100
C27F C 0.4753(3) -0.1606(4) 0.6322(4)
H29F H 0.50810 -0.15070 0.67820
H30F H 0.46750 -0.22220 0.62530
H31F H 0.48400 -0.13840 0.59500
C28F C 0.4225(2) -0.1142(4) 0.6293(3)
C29F C 0.3873(3) -0.1566(4) 0.6541(3)
H32F H 0.39660 -0.21440 0.66880
C30F C 0.3393(3) -0.1209(4) 0.6591(3)
C31F C 0.3056(3) -0.1745(4) 0.6889(4)
H33F H 0.26470 -0.17270 0.65600
H34F H 0.31900 -0.23400 0.69510
H35F H 0.31180 -0.15090 0.73450
C32F C 0.4362(3) 0.0340(4) 0.7685(3)
H36F H 0.43320 -0.02470 0.75090
H37F H 0.47670 0.04920 0.79600
H38F H 0.41680 0.03810 0.79850
N1F N 0.29582(19) -0.0442(3) 0.4706(2)
N2F N 0.38118(19) 0.0775(3) 0.4811(2)
O1F O 0.23008(14) 0.0529(2) 0.52598(18)
O2F O 0.39874(14) 0.2005(2) 0.59357(19)
O3F O 0.35121(16) 0.3053(2) 0.4504(2)
O4F O 0.40772(16) 0.4047(2) 0.5773(2)
O5F O 0.33124(17) 0.3864(2) 0.6534(2)
O6F O 0.30634(15) 0.2050(2) 0.62649(18)
O7F O 0.41358(15) -0.0381(3) 0.6042(2)
O8F O 0.32166(15) -0.0434(2) 0.64132(19)
O9F O 0.4095(2) 0.0926(3) 0.7093(2)
H39F H 0.421(3) 0.1426(17) 0.720(4)
O10F O 0.21924(14) 0.3172(2) 0.51731(17)
H40F H 0.211(2) 0.315(3) 0.5520(18)
Nd1F Nd 0.322202(11) 0.318558(18) 0.545438(15)
Nd2F Nd 0.336298(11) 0.071574(19) 0.573573(15)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
C1 C2 1.401 1_555 1_555
C2 H1 0.930 1_555 1_555
C3 C2 1.381 1_555 1_555
H2 C3 0.929 1_555 1_555
C4 C3 1.377 1_555 1_555
H3 C4 0.930 1_555 1_555
C5 C4 1.373 1_555 1_555
H4 C5 0.928 1_555 1_555
C6 C1 1.413 1_555 1_555
C7 C6 1.460 1_555 1_555
H5 C7 0.929 1_555 1_555
C8 H6 0.971 1_555 1_555
H7 C8 0.969 1_555 1_555
C9 C8 1.507 1_555 1_555
H8 C9 0.970 1_555 1_555
H9 C9 0.972 1_555 1_555
C10 H10 0.930 1_555 1_555
C11 C10 1.443 1_555 1_555
C12 C11 1.416 1_555 1_555
H11 C12 0.932 1_555 1_555
C13 C12 1.376 1_555 1_555
H12 C13 0.929 1_555 1_555
C14 C13 1.369 1_555 1_555
H13 C14 0.931 1_555 1_555
C15 C14 1.376 1_555 1_555
H14 C15 0.931 1_555 1_555
C16 C11 1.406 1_555 1_555
C17 H15 0.960 1_555 1_555
H16 C17 0.959 1_555 1_555
H17 C17 0.961 1_555 1_555
C18 C17 1.515 1_555 1_555
C19 C18 1.390 1_555 1_555
H18 C19 0.929 1_555 1_555
C20 C19 1.375 1_555 1_555
C21 C20 1.516 1_555 1_555
H19 C21 0.959 1_555 1_555
H20 C21 0.961 1_555 1_555
H21 C21 0.961 1_555 1_555
C22 H22 0.960 1_555 1_555
H23 C22 0.958 1_555 1_555
H24 C22 0.961 1_555 1_555
C23 C22 1.515 1_555 1_555
C24 C23 1.402 1_555 1_555
H25 C24 0.930 1_555 1_555
C25 C24 1.382 1_555 1_555
C26 C25 1.504 1_555 1_555
H26 C26 0.960 1_555 1_555
H27 C26 0.960 1_555 1_555
H28 C26 0.961 1_555 1_555
C27 H29 0.960 1_555 1_555
H30 C27 0.960 1_555 1_555
H31 C27 0.960 1_555 1_555
C28 C27 1.506 1_555 1_555
C29 C28 1.387 1_555 1_555
H32 C29 0.931 1_555 1_555
C30 C29 1.393 1_555 1_555
C31 C30 1.513 1_555 1_555
H33 C31 0.960 1_555 1_555
H34 C31 0.961 1_555 1_555
H35 C31 0.960 1_555 1_555
C32 H36 0.960 1_555 1_555
H37 C32 0.961 1_555 1_555
H38 C32 0.961 1_555 1_555
N1 C7 1.279 1_555 1_555
N2 C9 1.457 1_555 1_555
O1 C1 1.336 1_555 1_555
O2 C16 1.329 1_555 1_555
O3 C18 1.266 1_555 1_555
O4 C20 1.261 1_555 1_555
O5 C23 1.247 1_555 1_555
O6 C25 1.282 1_555 1_555
O7 C28 1.254 1_555 1_555
O8 C30 1.263 1_555 1_555
O9 C32 1.425 1_555 1_555
H39 O9 0.814 1_555 1_555
O10 H40 0.840 1_555 1_555
Nd1 O2 2.519 1_555 1_555
Nd2 N1 2.609 1_555 1_555
C33 H41 0.962 1_555 1_555
H42 C33 0.960 1_555 1_555
H43 C33 0.960 1_555 1_555
O11 C33 1.411 1_555 1_555
H44 O11 0.866 1_555 1_555
C1F C2F 1.401 1_555 1_555
C2F H1F 0.930 1_555 1_555
C3F C2F 1.381 1_555 1_555
H2F C3F 0.929 1_555 1_555
C4F C3F 1.377 1_555 1_555
H3F C4F 0.930 1_555 1_555
C5F C4F 1.373 1_555 1_555
H4F C5F 0.928 1_555 1_555
C6F C1F 1.413 1_555 1_555
C7F C6F 1.460 1_555 1_555
H5F C7F 0.929 1_555 1_555
C8F H6F 0.971 1_555 1_555
H7F C8F 0.969 1_555 1_555
C9F C8F 1.507 1_555 1_555
H8F C9F 0.970 1_555 1_555
H9F C9F 0.972 1_555 1_555
C10F H10F 0.930 1_555 1_555
C11F C10F 1.443 1_555 1_555
C12F C11F 1.416 1_555 1_555
H11F C12F 0.932 1_555 1_555
C13F C12F 1.376 1_555 1_555
H12F C13F 0.929 1_555 1_555
C14F C13F 1.369 1_555 1_555
H13F C14F 0.931 1_555 1_555
C15F C14F 1.376 1_555 1_555
H14F C15F 0.931 1_555 1_555
C16F C11F 1.406 1_555 1_555
C17F H15F 0.960 1_555 1_555
H16F C17F 0.959 1_555 1_555
H17F C17F 0.961 1_555 1_555
C18F C17F 1.515 1_555 1_555
C19F C18F 1.390 1_555 1_555
H18F C19F 0.929 1_555 1_555
C20F C19F 1.375 1_555 1_555
C21F C20F 1.516 1_555 1_555
H19F C21F 0.959 1_555 1_555
H20F C21F 0.961 1_555 1_555
H21F C21F 0.961 1_555 1_555
C22F H22F 0.960 1_555 1_555
H23F C22F 0.958 1_555 1_555
H24F C22F 0.961 1_555 1_555
C23F C22F 1.515 1_555 1_555
C24F C23F 1.402 1_555 1_555
H25F C24F 0.930 1_555 1_555
C25F C24F 1.382 1_555 1_555
C26F C25F 1.504 1_555 1_555
H26F C26F 0.960 1_555 1_555
H27F C26F 0.960 1_555 1_555
H28F C26F 0.961 1_555 1_555
C27F H29F 0.960 1_555 1_555
H30F C27F 0.960 1_555 1_555
H31F C27F 0.960 1_555 1_555
C28F C27F 1.506 1_555 1_555
C29F C28F 1.387 1_555 1_555
H32F C29F 0.931 1_555 1_555
C30F C29F 1.393 1_555 1_555
C31F C30F 1.513 1_555 1_555
H33F C31F 0.960 1_555 1_555
H34F C31F 0.961 1_555 1_555
H35F C31F 0.960 1_555 1_555
C32F H36F 0.960 1_555 1_555
H37F C32F 0.961 1_555 1_555
H38F C32F 0.961 1_555 1_555
N1F C7F 1.279 1_555 1_555
N2F C9F 1.457 1_555 1_555
O1F Nd1 2.465 1_555 1_555
O2F C16F 1.329 1_555 1_555
O3F C18F 1.266 1_555 1_555
O4F C20F 1.261 1_555 1_555
O5F C23F 1.247 1_555 1_555
O6F C25F 1.282 1_555 1_555
O7F C28F 1.254 1_555 1_555
O8F C30F 1.263 1_555 1_555
O9F C32F 1.425 1_555 1_555
H39F O9F 0.814 1_555 1_555
O10F Nd1 2.428 1_555 1_555
H40F O10F 0.840 1_555 1_555
Nd1F O1 2.465 1_555 1_555
Nd2F O10 2.465 1_555 1_555
C5 C6 1.394 1_555 1_555
C8 N1 1.470 1_555 1_555
C10 N2 1.277 1_555 1_555
C15 C16 1.409 1_555 1_555
N2 Nd2 2.655 1_555 1_555
O1 Nd2 2.459 1_555 1_555
O2 Nd2 2.455 1_555 1_555
O3 Nd1 2.418 1_555 1_555
O4 Nd1 2.382 1_555 1_555
O5 Nd1 2.392 1_555 1_555
O6 Nd1 2.580 1_555 1_555
O6 Nd2 2.595 1_555 1_555
O7 Nd2 2.451 1_555 1_555
O8 Nd2 2.388 1_555 1_555
O9 Nd2 2.614 1_555 1_555
O10 Nd1 2.433 1_555 1_555
O10 Nd1F 2.428 1_555 1_555
Nd2 O10F 2.465 1_555 1_555
C1F O1F 1.336 1_555 1_555
C5F C6F 1.394 1_555 1_555
C8F N1F 1.470 1_555 1_555
C10F N2F 1.277 1_555 1_555
C15F C16F 1.409 1_555 1_555
N1F Nd2F 2.609 1_555 1_555
N2F Nd2F 2.655 1_555 1_555
O1F Nd2F 2.459 1_555 1_555
O2F Nd1F 2.519 1_555 1_555
O2F Nd2F 2.455 1_555 1_555
O3F Nd1F 2.418 1_555 1_555
O4F Nd1F 2.382 1_555 1_555
O5F Nd1F 2.392 1_555 1_555
O6F Nd1F 2.580 1_555 1_555
O6F Nd2F 2.595 1_555 1_555
O7F Nd2F 2.451 1_555 1_555
O8F Nd2F 2.388 1_555 1_555
O9F Nd2F 2.614 1_555 1_555
O10F Nd1F 2.433 1_555 1_555
#END

data_CSD_CIF_QUWWAI
_audit_creation_date 2015-11-04
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD QUWWAI
_database_code_depnum_ccdc_archive 'CCDC 1419536'
_chemical_formula_sum 'C27 H22 Br4 N2 S1'
_chemical_formula_moiety
;
C22 H12 Br4 N2 S1,0.5(C10 H20)
;
_journal_coden_Cambridge 1350
_journal_volume 17
_journal_year 2015
_journal_page_first 9111
_journal_name_full 'CrystEngComm '
loop_
_publ_author_name
"S.F.Alshahateet"
"M.M.Bhadbhade"
"R.Bishop"
"D.C.Craig"
"M.L.Scudder"
_chemical_name_systematic
;
5,7,17,19-tetrabromo-25-thia-3,15-diazahexacyclo[11.11.1.0^2,11^.0^4,9^.0^14,2
3^.0^16,21^]pentacosa-2(11),3,5,7,9,14,16(21),17,19,22-decaene 
t-butylcyclohexane
;
_cell_volume   1299.041
_exptl_crystal_colour 'colorless'
_exptl_crystal_density_diffrn 1.86
_exptl_crystal_description 'prism'
_diffrn_ambient_temperature 294
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.048
_refine_ls_wR_factor_gt 0.048
_symmetry_cell_setting triclinic
_symmetry_space_group_name_H-M 'P -1'
_symmetry_Int_Tables_number 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,-z
_cell_length_a 9.488(4)
_cell_length_b 10.506(6)
_cell_length_c 13.679(8)
_cell_angle_alpha 88.73(4)
_cell_angle_beta 76.54(4)
_cell_angle_gamma 78.50(4)
_cell_formula_units_Z 2
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
Br 1.21
N 0.68
S 1.02
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Br1 Br 0.18029(10) 0.31504(10) 1.04083(6)
Br2 Br 0.21581(14) -0.18666(12) 0.89104(8)
Br3 Br 1.14475(11) 0.23266(9) 0.37674(7)
Br4 Br 0.71444(11) 0.58264(11) 0.23277(7)
S1 S 0.8936(2) 0.3689(2) 0.8705(2)
N1 N 0.5037(6) 0.2693(6) 0.9242(4)
N2 N 0.9429(6) 0.3248(5) 0.5801(4)
C1 C 0.6938(8) 0.3914(8) 0.8841(5)
C2 C 0.6446(8) 0.2634(7) 0.8779(5)
C3 C 0.7355(8) 0.1539(8) 0.8225(5)
C4 C 0.8932(8) 0.1489(8) 0.7704(6)
C5 C 0.9361(8) 0.2818(8) 0.7519(5)
C6 C 0.8674(8) 0.3556(7) 0.6731(5)
C7 C 0.7295(8) 0.4451(7) 0.6999(5)
C8 C 0.6500(8) 0.4858(7) 0.8059(5)
C9 C 0.4433(9) 0.1632(8) 0.9178(5)
C10 C 0.2923(8) 0.1666(8) 0.9658(5)
C11 C 0.2255(9) 0.0650(9) 0.9575(6)
C12 C 0.3115(10) -0.0470(9) 0.9028(6)
C13 C 0.4574(10) -0.0585(8) 0.8585(6)
C14 C 0.5241(9) 0.0499(8) 0.8652(6)
C15 C 0.6734(9) 0.0486(8) 0.8197(6)
C16 C 0.8866(8) 0.3845(7) 0.5029(5)
C17 C 0.9655(8) 0.3549(7) 0.4029(5)
C18 C 0.9148(9) 0.4128(8) 0.3235(5)
C19 C 0.7811(9) 0.5007(8) 0.3450(6)
C20 C 0.7003(8) 0.5329(8) 0.4379(6)
C21 C 0.7518(8) 0.4732(7) 0.5213(5)
C22 C 0.6749(8) 0.5025(7) 0.6214(5)
H1 H 0.64410 0.43210 0.95200
H2 H 0.91260 0.10300 0.70390
H3 H 0.95680 0.09830 0.81260
H4 H 1.04590 0.26600 0.72570
H5 H 0.54150 0.49470 0.81160
H6 H 0.67150 0.57180 0.82060
H7 H 0.11840 0.07000 0.98940
H8 H 0.51610 -0.14070 0.82210
H9 H 0.73600 -0.03260 0.78400
H10 H 0.97220 0.39220 0.25260
H11 H 0.60510 0.59800 0.44900
H12 H 0.57870 0.56630 0.63600
C23 C 0.4805(13) 0.0121(14) 0.4982(10)
C24 C 0.5507(15) 0.0630(14) 0.5748(9)
C25 C 0.6605(15) 0.1463(13) 0.5251(11)
C26 C 0.7778(13) 0.0722(14) 0.4388(11)
C27 C 0.7076(14) 0.0213(14) 0.3623(9)
C28 C 0.5978(15) -0.0620(13) 0.4119(10)
C29 C 0.3576(11) -0.0673(9) 0.5453(7)
C30 C 0.4196(17) -0.1854(14) 0.5986(11)
C31 C 0.2943(20) -0.1098(18) 0.4627(12)
C32 C 0.2369(19) 0.0211(15) 0.6197(13)
H13 H 0.42940 0.09040 0.46810
H14 H 0.60360 -0.01230 0.60690
H15 H 0.47130 0.11660 0.62740
H16 H 0.71000 0.17230 0.57640
H17 H 0.60610 0.22580 0.49840
H18 H 0.83830 -0.00280 0.46640
H19 H 0.84320 0.13170 0.40480
H20 H 0.78710 -0.03240 0.30960
H21 H 0.65470 0.09660 0.33020
H22 H 0.65230 -0.14150 0.43860
H23 H 0.54830 -0.08810 0.36070
H24 H 0.33920 -0.23360 0.62770
H25 H 0.50020 -0.24350 0.54960
H26 H 0.46040 -0.15730 0.65390
H27 H 0.21620 -0.16020 0.49210
H28 H 0.24990 -0.03150 0.42910
H29 H 0.37480 -0.16570 0.41210
H30 H 0.15750 -0.02720 0.65070
H31 H 0.27930 0.05100 0.67350
H32 H 0.19410 0.09820 0.58420
C23A C 0.5195(13) -0.0121(14) 0.5018(10)
C24A C 0.4493(15) -0.0630(14) 0.4252(9)
C25A C 0.3395(15) -0.1463(13) 0.4749(11)
C26A C 0.2222(13) -0.0722(14) 0.5612(11)
C27A C 0.2924(14) -0.0213(14) 0.6377(9)
C28A C 0.4022(15) 0.0620(13) 0.5881(10)
C29A C 0.6424(11) 0.0673(9) 0.4547(7)
C30A C 0.5804(17) 0.1854(14) 0.4014(11)
C31A C 0.7057(20) 0.1098(18) 0.5373(12)
C32A C 0.7631(19) -0.0211(15) 0.3803(13)
H13A H 0.57060 -0.09040 0.53190
H14A H 0.39640 0.01230 0.39310
H15A H 0.52870 -0.11660 0.37260
H16A H 0.29000 -0.17230 0.42360
H17A H 0.39390 -0.22580 0.50160
H18A H 0.16170 0.00280 0.53360
H19A H 0.15680 -0.13170 0.59520
H20A H 0.21290 0.03240 0.69040
H21A H 0.34530 -0.09660 0.66980
H22A H 0.34770 0.14150 0.56140
H23A H 0.45170 0.08810 0.63930
H24A H 0.66080 0.23360 0.37230
H25A H 0.49980 0.24350 0.45040
H26A H 0.53960 0.15730 0.34610
H27A H 0.78380 0.16020 0.50790
H28A H 0.75010 0.03150 0.57090
H29A H 0.62520 0.16570 0.58790
H30A H 0.84250 0.02720 0.34930
H31A H 0.72070 -0.05100 0.32650
H32A H 0.80590 -0.09820 0.41580
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Br1 C10 1.875 1_555 1_555
Br2 C12 1.901 1_555 1_555
Br3 C17 1.880 1_555 1_555
Br4 C19 1.917 1_555 1_555
S1 C1 1.828 1_555 1_555
N1 C2 1.329 1_555 1_555
N2 C6 1.318 1_555 1_555
C1 C2 1.519 1_555 1_555
C2 C3 1.407 1_555 1_555
C3 C4 1.491 1_555 1_555
C4 C5 1.530 1_555 1_555
C5 S1 1.802 1_555 1_555
C6 C5 1.509 1_555 1_555
C7 C6 1.425 1_555 1_555
C8 C1 1.515 1_555 1_555
C9 N1 1.364 1_555 1_555
C10 C9 1.424 1_555 1_555
C11 C10 1.365 1_555 1_555
C12 C11 1.408 1_555 1_555
C13 C12 1.358 1_555 1_555
C14 C9 1.393 1_555 1_555
C15 C3 1.358 1_555 1_555
C16 N2 1.376 1_555 1_555
C17 C16 1.406 1_555 1_555
C18 C17 1.371 1_555 1_555
C19 C18 1.386 1_555 1_555
C20 C19 1.334 1_555 1_555
C21 C16 1.397 1_555 1_555
C22 C7 1.375 1_555 1_555
H1 C1 1.001 1_555 1_555
H2 C4 1.000 1_555 1_555
H3 C4 1.000 1_555 1_555
H4 C5 1.001 1_555 1_555
H5 C8 1.000 1_555 1_555
H6 C8 1.000 1_555 1_555
H7 C11 1.000 1_555 1_555
H8 C13 1.001 1_555 1_555
H9 C15 1.000 1_555 1_555
H10 C18 1.000 1_555 1_555
H11 C20 1.001 1_555 1_555
H12 C22 1.000 1_555 1_555
C23 C24 1.523 1_555 1_555
C24 C25 1.523 1_555 1_555
C25 C26 1.524 1_555 1_555
C26 C27 1.522 1_555 1_555
C27 C28 1.523 1_555 1_555
C28 C23 1.524 1_555 1_555
C29 C23 1.576 1_555 1_555
C30 C29 1.512 1_555 1_555
C31 C29 1.511 1_555 1_555
C32 C29 1.512 1_555 1_555
H13 C23 1.000 1_555 1_555
H14 C24 1.000 1_555 1_555
H15 C24 0.999 1_555 1_555
H16 C25 1.000 1_555 1_555
H17 C25 1.000 1_555 1_555
H18 C26 1.000 1_555 1_555
H19 C26 1.000 1_555 1_555
H20 C27 1.001 1_555 1_555
H21 C27 1.000 1_555 1_555
H22 C28 1.000 1_555 1_555
H23 C28 1.000 1_555 1_555
H24 C30 1.000 1_555 1_555
H25 C30 1.000 1_555 1_555
H26 C30 1.001 1_555 1_555
H27 C31 1.000 1_555 1_555
H28 C31 1.000 1_555 1_555
H29 C31 1.000 1_555 1_555
H30 C32 1.000 1_555 1_555
H31 C32 1.000 1_555 1_555
H32 C32 1.000 1_555 1_555
C23A C24A 1.523 1_555 1_555
C24A C25A 1.523 1_555 1_555
C25A C26A 1.524 1_555 1_555
C26A C27A 1.522 1_555 1_555
C27A C28A 1.523 1_555 1_555
C28A C23A 1.524 1_555 1_555
C29A C23A 1.576 1_555 1_555
C30A C29A 1.512 1_555 1_555
C31A C29A 1.511 1_555 1_555
C32A C29A 1.512 1_555 1_555
H13A C23A 1.000 1_555 1_555
H14A C24A 1.000 1_555 1_555
H15A C24A 0.999 1_555 1_555
H16A C25A 1.000 1_555 1_555
H17A C25A 1.000 1_555 1_555
H18A C26A 1.000 1_555 1_555
H19A C26A 1.000 1_555 1_555
H20A C27A 1.001 1_555 1_555
H21A C27A 1.000 1_555 1_555
H22A C28A 1.000 1_555 1_555
H23A C28A 1.000 1_555 1_555
H24A C30A 1.000 1_555 1_555
H25A C30A 1.000 1_555 1_555
H26A C30A 1.001 1_555 1_555
H27A C31A 1.000 1_555 1_555
H28A C31A 1.000 1_555 1_555
H29A C31A 1.000 1_555 1_555
H30A C32A 1.000 1_555 1_555
H31A C32A 1.000 1_555 1_555
H32A C32A 1.000 1_555 1_555
C7 C8 1.498 1_555 1_555
C13 C14 1.423 1_555 1_555
C14 C15 1.406 1_555 1_555
C20 C21 1.428 1_555 1_555
C21 C22 1.402 1_555 1_555
#END

data_CSD_CIF_RACMAJ
_audit_creation_date 1997-07-21
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD RACMAJ
_database_code_depnum_ccdc_journal 182/268
_chemical_formula_sum 'C29 H43 Cu2 F6 N5 O6.5 P1 S2'
_chemical_formula_moiety
;
C26 H34 Cu2 N4 O2 S2 2+,N1 O3 1-,F6 P1 1-,1.5(C2 H6 O1)
;
_journal_coden_Cambridge 182
_journal_year 1996
_journal_page_first 2573
_journal_name_full 'Chem.Commun. '
loop_
_publ_author_name
"N.D.J.Branscombe"
"A.J.Blake"
"A.Marin-Becerra"
"Wan-Sheung Li"
"S.Parsons"
"L.Ruiz-Ramirez"
"M.Schroder"
_chemical_name_systematic
;
bis(μ₂-N,N'-(2,6-Dimethylene-4-methylthiophenyl)-1,3-diaminopropane)-bis(me
thanol-copper(ii)) nitrate hexafluorophosphate ethanol solvate
;
_cell_volume   7215.365
_exptl_crystal_density_diffrn 1.661
_diffrn_ambient_temperature 150
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.0362
_refine_ls_wR_factor_gt 0.0362
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'C 2/c'
_symmetry_Int_Tables_number 15
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y,1/2-z
3 1/2+x,1/2+y,z
4 1/2-x,1/2+y,1/2-z
5 -x,-y,-z
6 x,-y,-1/2+z
7 -1/2-x,-1/2-y,-z
8 -1/2+x,-1/2-y,-1/2+z
_cell_length_a 28.79(2)
_cell_length_b 8.258(4)
_cell_length_c 31.47(2)
_cell_angle_alpha 90
_cell_angle_beta 105.34(4)
_cell_angle_gamma 90
_cell_formula_units_Z 8
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
Cu 1.43
F 0.64
N 0.68
O 0.68
P 1.05
S 1.02
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Cu1 Cu 0.1242(1) 0.9695(1) 0.0878(1)
Cu2 Cu 0.0832(1) 0.9389(1) 0.1747(1)
S1 S 0.0525(1) 1.0260(2) 0.1032(1)
S2 S 0.1567(1) 0.9960(2) 0.1627(1)
N1 N 0.0889(1) 0.9323(5) 0.0243(1)
N2 N 0.1888(1) 0.9080(5) 0.0804(1)
N3 N 0.0171(1) 0.8739(5) 0.1779(1)
N4 N 0.1167(1) 0.8484(5) 0.2339(1)
C1 C 0.0162(2) 0.8612(6) 0.0789(2)
C2 C -0.0155(2) 0.7895(6) 0.1003(2)
C3 C -0.0496(2) 0.6786(6) 0.0771(2)
C4 C -0.0526(2) 0.6317(6) 0.0344(2)
C5 C -0.0903(2) 0.5121(7) 0.0105(2)
C6 C -0.0200(2) 0.6989(6) 0.0143(2)
C7 C 0.0148(2) 0.8113(6) 0.0357(2)
C8 C 0.0473(2) 0.8696(6) 0.0103(2)
C9 C 0.1144(2) 0.9788(7) -0.0091(2)
C10 C 0.1632(2) 0.8985(7) -0.0009(2)
C11 C 0.2007(2) 0.9571(6) 0.0395(2)
C12 C 0.2205(2) 0.8248(6) 0.1080(2)
C13 C 0.1870(2) 0.8098(6) 0.1753(2)
C14 C 0.2170(2) 0.7549(6) 0.1497(2)
C15 C 0.2461(2) 0.6200(6) 0.1635(2)
C16 C 0.2453(2) 0.5312(6) 0.2005(2)
C17 C 0.2761(2) 0.3816(7) 0.2137(2)
C18 C 0.2140(2) 0.5837(6) 0.2247(2)
C19 C 0.1850(2) 0.7209(6) 0.2130(2)
C20 C 0.1552(2) 0.7615(6) 0.2427(2)
C21 C 0.0932(2) 0.8717(6) 0.2696(2)
C22 C 0.0433(2) 0.7978(7) 0.2569(2)
C23 C 0.0066(2) 0.8870(7) 0.2210(2)
C24 C -0.0163(2) 0.8166(6) 0.1461(2)
P1 P 0.1524(1) 0.4611(2) 0.3592(1)
F1 F 0.1832(1) 0.4767(5) 0.3243(1)
F2 F 0.1217(1) 0.4465(5) 0.3940(1)
F3 F 0.1052(1) 0.5144(4) 0.3225(1)
F4 F 0.1406(1) 0.2768(4) 0.3457(1)
F5 F 0.1995(1) 0.4104(5) 0.3962(1)
F6 F 0.1635(1) 0.6470(4) 0.3722(1)
O1 O 0.1125(1) 0.6462(4) 0.0936(1)
O2 O 0.0809(1) 0.6317(4) 0.1489(1)
O3 O 0.0680(1) 0.4401(4) 0.1000(1)
N5 N 0.0876(2) 0.5752(5) 0.1146(1)
O4? O 0.0002(1) 0.3730(5) 0.1509(1)
C25? C -0.0393(2) 0.2879(7) 0.1238(2)
O5 O 0.0708(1) 1.1937(4) 0.2058(1)
C26 C 0.1083(2) 1.3098(7) 0.2221(2)
O6 O 0.1370(1) 1.2455(4) 0.0751(1)
C27 C 0.1798(2) 1.3260(7) 0.0993(2)
O7 O 0.25000 0.4872(15) 0.00000
C28 C 0.2834(4) 0.3911(14) 0.0327(4)
C29 C 0.3093(4) 0.4978(13) 0.0697(3)
H1 H -0.07180 0.63350 0.09140
H2 H -0.12160 0.56640 0.00100
H3 H -0.09240 0.42240 0.03030
H4 H -0.08130 0.46990 -0.01540
H5 H -0.02120 0.66800 -0.01510
H6 H 0.03580 0.85900 -0.02080
H7 H 0.11860 1.09790 -0.00860
H8 H 0.09450 0.94810 -0.03870
H9 H 0.15900 0.78040 0.00200
H10 H 0.17560 0.91610 -0.02700
H11 H 0.23250 0.91200 0.03930
H12 H 0.20290 1.07660 0.03850
H13 H 0.24990 0.80630 0.10050
H14 H 0.26740 0.58740 0.14670
H15 H 0.25660 0.28480 0.20380
H16 H 0.28880 0.37880 0.24580
H17 H 0.30290 0.38440 0.20000
H18 H 0.21230 0.52410 0.25010
H19 H 0.16540 0.71880 0.27170
H20 H 0.09090 0.98880 0.27540
H21 H 0.11280 0.82000 0.29690
H22? H 0.03110 0.79310 0.28350
H23 H 0.04580 0.68510 0.24710
H24? H -0.02590 0.84210 0.21870
H25 H 0.00620 1.00280 0.22910
H26 H -0.04530 0.78790 0.15320
H27? H 0.01820 0.40560 0.13560
H28? H -0.03830 0.17480 0.13340
H29? H -0.03760 0.29200 0.09310
H30? H -0.06950 0.33790 0.12600
H31 H 0.04570 1.25040 0.18300
H32 H 0.12800 1.27520 0.25110
H33 H 0.09400 1.41570 0.22480
H34 H 0.12860 1.31790 0.20160
H35 H 0.10940 1.30630 0.08030
H36 H 0.17620 1.35810 0.12830
H37 H 0.18510 1.42240 0.08310
H38 H 0.20730 1.25250 0.10320
H39 H 0.30690 0.33820 0.01920
H40 H 0.26580 0.30550 0.04400
H41 H 0.33180 0.43280 0.09200
H42 H 0.28590 0.54950 0.08300
H43 H 0.32710 0.58130 0.05840
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Cu1 S1 2.290 1_555 1_555
Cu2 S1 2.304 1_555 1_555
S1 C1 1.762 1_555 1_555
S2 Cu1 2.305 1_555 1_555
N1 Cu1 2.011 1_555 1_555
N2 Cu1 2.000 1_555 1_555
N3 Cu2 2.005 1_555 1_555
N4 Cu2 2.002 1_555 1_555
C1 C2 1.401 1_555 1_555
C2 C3 1.399 1_555 1_555
C3 C4 1.379 1_555 1_555
C4 C5 1.512 1_555 1_555
C5 H2 0.980 1_555 1_555
C6 C4 1.380 1_555 1_555
C7 C1 1.411 1_555 1_555
C8 N1 1.272 1_555 1_555
C9 N1 1.483 1_555 1_555
C10 C9 1.513 1_555 1_555
C11 N2 1.474 1_555 1_555
C12 N2 1.281 1_555 1_555
C13 S2 1.761 1_555 1_555
C14 C12 1.461 1_555 1_555
C15 C14 1.392 1_555 1_555
C16 C15 1.381 1_555 1_555
C17 C16 1.513 1_555 1_555
C18 C16 1.394 1_555 1_555
C19 C13 1.409 1_555 1_555
C20 N4 1.288 1_555 1_555
C21 N4 1.469 1_555 1_555
C22 C21 1.514 1_555 1_555
C23 N3 1.470 1_555 1_555
C24 N3 1.281 1_555 1_555
P1 F1 1.589 1_555 1_555
F2 P1 1.583 1_555 1_555
F3 P1 1.595 1_555 1_555
F4 P1 1.592 1_555 1_555
F5 P1 1.592 1_555 1_555
F6 P1 1.599 1_555 1_555
O1 N5 1.243 1_555 1_555
O2 N5 1.237 1_555 1_555
O3 N5 1.279 1_555 1_555
O5 Cu2 2.387 1_555 1_555
C26 O5 1.433 1_555 1_555
O6 Cu1 2.360 1_555 1_555
C27 O6 1.430 1_555 1_555
O7 C28 1.446 1_555 1_555
C28 C29 1.493 1_555 1_555
C29 H41 0.980 1_555 1_555
H1 C3 0.950 1_555 1_555
H3 C5 0.980 1_555 1_555
H4 C5 0.982 1_555 1_555
H5 C6 0.952 1_555 1_555
H6 C8 0.951 1_555 1_555
H7 C9 0.991 1_555 1_555
H8 C9 0.989 1_555 1_555
H9 C10 0.990 1_555 1_555
H10 C10 0.989 1_555 1_555
H11 C11 0.990 1_555 1_555
H12 C11 0.990 1_555 1_555
H13 C12 0.949 1_555 1_555
H14 C15 0.948 1_555 1_555
H15 C17 0.979 1_555 1_555
H16 C17 0.979 1_555 1_555
H17 C17 0.979 1_555 1_555
H18 C18 0.951 1_555 1_555
H19 C20 0.950 1_555 1_555
H20 C21 0.990 1_555 1_555
H21 C21 0.991 1_555 1_555
H23 C22 0.989 1_555 1_555
H25 C23 0.991 1_555 1_555
H26 C24 0.950 1_555 1_555
H31 O5 0.991 1_555 1_555
H32 C26 0.981 1_555 1_555
H33 C26 0.980 1_555 1_555
H34 C26 0.981 1_555 1_555
H35 O6 0.989 1_555 1_555
H36 C27 0.982 1_555 1_555
H37 C27 0.979 1_555 1_555
H38 C27 0.979 1_555 1_555
H39 C28 0.991 1_555 1_555
H40 C28 0.989 1_555 1_555
H42 C29 0.980 1_555 1_555
H43 C29 0.980 1_555 1_555
Cu2 S2 2.295 1_555 1_555
C2 C24 1.465 1_555 1_555
C6 C7 1.401 1_555 1_555
C7 C8 1.464 1_555 1_555
C10 C11 1.513 1_555 1_555
C13 C14 1.403 1_555 1_555
C18 C19 1.398 1_555 1_555
C19 C20 1.465 1_555 1_555
C22 C23 1.518 1_555 1_555
#END

data_CSD_CIF_RAGFEK
_audit_creation_date 1997-07-21
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD RAGFEK
_chemical_formula_sum 'C40 H80 Cl8 Mg1 Nb2 O12'
_chemical_formula_moiety
;
C24 H48 Cl8 Mg1 Nb2 O8,4(C4 H8 O1)
;
_journal_coden_Cambridge 9
_journal_volume 36
_journal_year 1997
_journal_page_first 2227
_journal_name_full 'Inorg.Chem. '
loop_
_publ_author_name
"P.Sobota"
"J.Utko"
"S.Szafert"
_chemical_name_systematic
;
trans-bis((μ₂-Oxo)-tris(tetrahydrofuran)-tetrachloro-niobium)-magnesium 
tetrahydrofuran solvate
;
_cell_volume   5845.004
_exptl_crystal_colour 'colorless'
_exptl_crystal_density_diffrn 1.417
_diffrn_ambient_temperature ?
_diffrn_special_details
;
The study was carried out at room temperature,in the range 283-303K

;
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.0435
_refine_ls_wR_factor_gt 0.0435
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'C 2/c'
_symmetry_Int_Tables_number 15
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y,1/2-z
3 1/2+x,1/2+y,z
4 1/2-x,1/2+y,1/2-z
5 -x,-y,-z
6 x,-y,-1/2+z
7 -1/2-x,-1/2-y,-z
8 -1/2+x,-1/2-y,-1/2+z
_cell_length_a 16.943(4)
_cell_length_b 13.365(3)
_cell_length_c 26.488(6)
_cell_angle_alpha 90
_cell_angle_beta 102.97(2)
_cell_angle_gamma 90
_cell_formula_units_Z 4
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
Cl 0.99
Mg 1.10
Nb 1.37
O 0.68
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Nb1 Nb 0.31666(5) 0.37950(8) 0.13496(4)
Mg1 Mg 0.50000 0.3792(3) 0.25000
Cl1 Cl 0.3904(2) 0.3601(3) 0.06960(12)
Cl2 Cl 0.2904(2) 0.2056(2) 0.13178(13)
Cl3 Cl 0.2135(2) 0.4005(2) 0.18215(13)
Cl4 Cl 0.3129(2) 0.5539(2) 0.11969(13)
O1 O 0.3982(4) 0.3778(5) 0.1864(2)
O2 O 0.2060(5) 0.3812(7) 0.0634(3)
O3 O 0.5548(4) 0.4884(5) 0.2146(3)
O4 O 0.5551(4) 0.2693(5) 0.2141(3)
C1 C 0.1292(9) 0.3270(17) 0.0575(12)
H1 H 0.1111(9) 0.3168(17) 0.0938(12)
H2 H 0.1349(9) 0.2551(17) 0.0401(12)
C2 C 0.0727(13) 0.3938(22) 0.0245(11)
H3 H 0.0472(13) 0.4484(22) 0.0463(11)
H4 H 0.0238(13) 0.3513(22) 0.0009(11)
C3 C 0.1194(13) 0.4338(20) -0.0105(9)
H5 H 0.1034(13) 0.5121(20) -0.0147(9)
H6 H 0.1069(13) 0.4001(20) -0.0485(9)
C4 C 0.2051(12) 0.4276(23) 0.0132(6)
H7 H 0.2356(12) 0.3808(23) -0.0097(6)
H8 H 0.2348(12) 0.4996(23) 0.0187(6)
C5 C 0.5477(9) 0.4979(11) 0.1581(5)
H9 H 0.4887(9) 0.5254(11) 0.1390(5)
H10 H 0.5567(9) 0.4252(11) 0.1425(5)
C6 C 0.6058(11) 0.5763(13) 0.1478(7)
H11 H 0.5907(11) 0.6135(13) 0.1107(7)
H12 H 0.6640(11) 0.5402(13) 0.1527(7)
C7 C 0.6244(12) 0.6363(13) 0.2021(6)
H13 H 0.5708(12) 0.6827(13) 0.1945(6)
H14 H 0.6781(12) 0.6819(13) 0.2136(6)
C8 C 0.6023(8) 0.5716(10) 0.2404(5)
H15 H 0.6625(8) 0.5437(10) 0.2566(5)
H16 H 0.5766(8) 0.5984(10) 0.2717(5)
C9 C 0.6391(7) 0.2592(12) 0.2167(6)
H17 H 0.6710(7) 0.2298(12) 0.2536(6)
H18 H 0.6643(7) 0.3312(12) 0.2106(6)
C10 C 0.6569(9) 0.1793(13) 0.1917(9)
H19 H 0.7101(9) 0.1325(13) 0.2020(9)
H20 H 0.6581(9) 0.2193(13) 0.1565(9)
C11 C 0.5753(11) 0.1321(12) 0.1697(9)
H21 H 0.5872(11) 0.0660(12) 0.1937(9)
H22 H 0.5550(11) 0.1086(12) 0.1299(9)
C12 C 0.5140(8) 0.1901(9) 0.1820(7)
H23 H 0.4729(8) 0.2215(9) 0.1486(7)
H24 H 0.4798(8) 0.1465(9) 0.2040(7)
O5 O 0.5706(21) 0.3724(25) -0.0168(13)
C13 C 0.6033(20) 0.4316(24) 0.0297(13)
H25 H 0.5536(20) 0.4578(24) 0.0455(13)
H26 H 0.6389(20) 0.4945(24) 0.0221(13)
C14 C 0.6450(24) 0.3509(23) 0.0616(14)
H27 H 0.6279(24) 0.3497(23) 0.0985(14)
H28 H 0.7078(24) 0.3729(23) 0.0685(14)
C15 C 0.6386(24) 0.2515(26) 0.0391(15)
H29 H 0.6006(24) 0.2065(26) 0.0579(15)
H30 H 0.6971(24) 0.2158(26) 0.0446(15)
C16 C 0.6031(31) 0.2705(28) -0.0151(15)
H31 H 0.6475(31) 0.2616(28) -0.0383(15)
H32 H 0.5551(31) 0.2166(28) -0.0273(15)
O6 O 0.4571(26) -0.1358(32) 0.1492(21)
C17 C 0.4289(28) -0.1892(54) 0.1902(24)
H33 H 0.4677(28) -0.1652(54) 0.2263(24)
H34 H 0.4373(28) -0.2684(54) 0.1853(24)
C18 C 0.3448(29) -0.1591(36) 0.1824(24)
H35 H 0.3349(29) -0.1488(36) 0.2209(24)
H36 H 0.3055(29) -0.2178(36) 0.1632(24)
C19 C 0.3267(29) -0.0959(43) 0.1367(21)
H37 H 0.3218(29) -0.0357(43) 0.1631(21)
H38 H 0.2691(29) -0.1016(43) 0.1093(21)
C20 C 0.4030(31) -0.0501(33) 0.1336(24)
H39 H 0.3790(31) -0.0471(33) 0.0923(24)
H40 H 0.4324(31) 0.0198(33) 0.1469(24)
O1A O 0.6018(4) 0.3778(5) 0.3136(2)
Nb1A Nb 0.68334(5) 0.37950(8) 0.36504(4)
Cl1A Cl 0.6096(2) 0.3601(3) 0.43040(12)
Cl2A Cl 0.7096(2) 0.2056(2) 0.36822(13)
Cl3A Cl 0.7865(2) 0.4005(2) 0.31785(13)
Cl4A Cl 0.6871(2) 0.5539(2) 0.38031(13)
O2A O 0.7940(5) 0.3812(7) 0.4366(3)
C1A C 0.8708(9) 0.3270(17) 0.4425(12)
H1A H 0.8889(9) 0.3168(17) 0.4062(12)
H2A H 0.8651(9) 0.2551(17) 0.4599(12)
C2A C 0.9273(13) 0.3938(22) 0.4755(11)
H3A H 0.9528(13) 0.4484(22) 0.4537(11)
H4A H 0.9762(13) 0.3513(22) 0.4991(11)
C3A C 0.8806(13) 0.4338(20) 0.5105(9)
H5A H 0.8966(13) 0.5121(20) 0.5147(9)
H6A H 0.8931(13) 0.4001(20) 0.5485(9)
C4A C 0.7949(12) 0.4276(23) 0.4868(6)
H7A H 0.7644(12) 0.3808(23) 0.5097(6)
H8A H 0.7652(12) 0.4996(23) 0.4813(6)
O3A O 0.4452(4) 0.4884(5) 0.2854(3)
C5A C 0.4523(9) 0.4979(11) 0.3419(5)
H9A H 0.5113(9) 0.5254(11) 0.3610(5)
H10A H 0.4433(9) 0.4252(11) 0.3575(5)
C6A C 0.3942(11) 0.5763(13) 0.3522(7)
H11A H 0.4093(11) 0.6135(13) 0.3893(7)
H12A H 0.3360(11) 0.5402(13) 0.3473(7)
C7A C 0.3756(12) 0.6363(13) 0.2979(6)
H13A H 0.4292(12) 0.6827(13) 0.3055(6)
H14A H 0.3219(12) 0.6819(13) 0.2864(6)
C8A C 0.3977(8) 0.5716(10) 0.2596(5)
H15A H 0.3375(8) 0.5437(10) 0.2434(5)
H16A H 0.4234(8) 0.5984(10) 0.2283(5)
O4A O 0.4449(4) 0.2693(5) 0.2859(3)
C9A C 0.3609(7) 0.2592(12) 0.2833(6)
H17A H 0.3290(7) 0.2298(12) 0.2464(6)
H18A H 0.3357(7) 0.3312(12) 0.2894(6)
C10A C 0.3431(9) 0.1793(13) 0.3083(9)
H19A H 0.2899(9) 0.1325(13) 0.2980(9)
H20A H 0.3419(9) 0.2193(13) 0.3435(9)
C11A C 0.4247(11) 0.1321(12) 0.3303(9)
H21A H 0.4128(11) 0.0660(12) 0.3063(9)
H22A H 0.4450(11) 0.1086(12) 0.3701(9)
C12A C 0.4860(8) 0.1901(9) 0.3180(7)
H23A H 0.5271(8) 0.2215(9) 0.3514(7)
H24A H 0.5202(8) 0.1465(9) 0.2960(7)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Nb1 Cl1 2.366 1_555 1_555
Mg1 O1 2.123 1_555 1_555
Cl2 Nb1 2.364 1_555 1_555
Cl3 Nb1 2.383 1_555 1_555
Cl4 Nb1 2.364 1_555 1_555
O1 Nb1 1.709 1_555 1_555
O2 Nb1 2.348 1_555 1_555
O3 Mg1 2.064 1_555 1_555
O4 Mg1 2.081 1_555 1_555
C1 O2 1.467 1_555 1_555
H1 C1 1.081 1_555 1_555
H2 C1 1.079 1_555 1_555
C2 C1 1.450 1_555 1_555
H3 C2 1.079 1_555 1_555
H4 C2 1.080 1_555 1_555
C3 C2 1.449 1_555 1_555
H5 C3 1.080 1_555 1_555
H6 C3 1.079 1_555 1_555
C4 O2 1.464 1_555 1_555
H7 C4 1.080 1_555 1_555
H8 C4 1.081 1_555 1_555
C5 O3 1.480 1_555 1_555
H9 C5 1.079 1_555 1_555
H10 C5 1.080 1_555 1_555
C6 C5 1.504 1_555 1_555
H11 C6 1.080 1_555 1_555
H12 C6 1.079 1_555 1_555
C7 C6 1.615 1_555 1_555
H13 C7 1.081 1_555 1_555
H14 C7 1.081 1_555 1_555
C8 O3 1.451 1_555 1_555
H15 C8 1.080 1_555 1_555
H16 C8 1.080 1_555 1_555
C9 O4 1.416 1_555 1_555
H17 C9 1.079 1_555 1_555
H18 C9 1.080 1_555 1_555
C10 C9 1.326 1_555 1_555
H19 C10 1.081 1_555 1_555
H20 C10 1.079 1_555 1_555
C11 C10 1.512 1_555 1_555
H21 C11 1.081 1_555 1_555
H22 C11 1.080 1_555 1_555
C12 O4 1.436 1_555 1_555
H23 C12 1.080 1_555 1_555
H24 C12 1.080 1_555 1_555
O5 C13 1.464 1_555 1_555
C13 H25 1.079 1_555 1_555
H26 C13 1.080 1_555 1_555
C14 C13 1.452 1_555 1_555
H27 C14 1.080 1_555 1_555
H28 C14 1.079 1_555 1_555
C15 C14 1.450 1_555 1_555
H29 C15 1.081 1_555 1_555
H30 C15 1.080 1_555 1_555
C16 O5 1.466 1_555 1_555
H31 C16 1.079 1_555 1_555
H32 C16 1.080 1_555 1_555
O6 C17 1.466 1_555 1_555
C17 H33 1.080 1_555 1_555
H34 C17 1.080 1_555 1_555
C18 C17 1.450 1_555 1_555
H35 C18 1.079 1_555 1_555
H36 C18 1.080 1_555 1_555
C19 C18 1.451 1_555 1_555
H37 C19 1.081 1_555 1_555
H38 C19 1.080 1_555 1_555
C20 O6 1.467 1_555 1_555
H39 C20 1.079 1_555 1_555
H40 C20 1.080 1_555 1_555
O1A Mg1 2.123 1_555 1_555
Nb1A O1A 1.709 1_555 1_555
Cl1A Nb1A 2.366 1_555 1_555
Cl2A Nb1A 2.364 1_555 1_555
Cl3A Nb1A 2.383 1_555 1_555
Cl4A Nb1A 2.364 1_555 1_555
O2A Nb1A 2.348 1_555 1_555
C1A O2A 1.467 1_555 1_555
H1A C1A 1.081 1_555 1_555
H2A C1A 1.079 1_555 1_555
C2A C1A 1.450 1_555 1_555
H3A C2A 1.079 1_555 1_555
H4A C2A 1.080 1_555 1_555
C3A C2A 1.449 1_555 1_555
H5A C3A 1.080 1_555 1_555
H6A C3A 1.079 1_555 1_555
C4A O2A 1.464 1_555 1_555
H7A C4A 1.080 1_555 1_555
H8A C4A 1.081 1_555 1_555
O3A Mg1 2.064 1_555 1_555
C5A O3A 1.480 1_555 1_555
H9A C5A 1.079 1_555 1_555
H10A C5A 1.080 1_555 1_555
C6A C5A 1.504 1_555 1_555
H11A C6A 1.080 1_555 1_555
H12A C6A 1.079 1_555 1_555
C7A C6A 1.615 1_555 1_555
H13A C7A 1.081 1_555 1_555
H14A C7A 1.081 1_555 1_555
C8A O3A 1.451 1_555 1_555
H15A C8A 1.080 1_555 1_555
H16A C8A 1.080 1_555 1_555
O4A Mg1 2.081 1_555 1_555
C9A O4A 1.416 1_555 1_555
H17A C9A 1.079 1_555 1_555
H18A C9A 1.080 1_555 1_555
C10A C9A 1.326 1_555 1_555
H19A C10A 1.081 1_555 1_555
H20A C10A 1.079 1_555 1_555
C11A C10A 1.512 1_555 1_555
H21A C11A 1.081 1_555 1_555
H22A C11A 1.080 1_555 1_555
C12A O4A 1.436 1_555 1_555
H23A C12A 1.080 1_555 1_555
H24A C12A 1.080 1_555 1_555
C3 C4 1.449 1_555 1_555
C7 C8 1.445 1_555 1_555
C11 C12 1.392 1_555 1_555
C15 C16 1.449 1_555 1_555
C19 C20 1.449 1_555 1_555
C3A C4A 1.449 1_555 1_555
C7A C8A 1.445 1_555 1_555
C11A C12A 1.392 1_555 1_555
#END

data_CSD_CIF_RAQKOL
_audit_creation_date 2012-03-13
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD RAQKOL
_database_code_depnum_ccdc_archive 'CCDC 863268'
_chemical_formula_sum 'C40 H68 I2 P4 Pt2'
_chemical_formula_moiety
;
C40 H68 I2 P4 Pt2
;
_journal_coden_Cambridge 9
_journal_volume 50
_journal_year 2011
_journal_page_first 11736
_journal_name_full 'Inorg.Chem. '
loop_
_publ_author_name
"S.Shanmugaraju"
"S.A.Joshi"
"P.S.Mukherjee"
_chemical_name_systematic
;
(μ₂-4,4'-Diethynylbiphenyl)-di-iodo-tetrakis(triethylphosphine)-di-platinum
;
_cell_volume   4907.943
_exptl_crystal_colour 'colorless'
_exptl_crystal_density_diffrn 1.804
_exptl_crystal_description 'block'
_diffrn_ambient_temperature 100
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.0187
_refine_ls_wR_factor_gt 0.0187
_symmetry_cell_setting triclinic
_symmetry_space_group_name_H-M 'P -1'
_symmetry_Int_Tables_number 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,-z
_cell_length_a 16.804(3)
_cell_length_b 17.587(3)
_cell_length_c 17.973(3)
_cell_angle_alpha 105.619(9)
_cell_angle_beta 90.102(9)
_cell_angle_gamma 105.726(9)
_cell_formula_units_Z 4
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
I 1.40
P 1.05
Pt 1.36
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Pt1 Pt 0.478995(8) 0.226032(8) 0.058365(10)
Pt2 Pt 0.633718(9) 0.773393(8) -0.554288(11)
I1 I 0.44547(2) 0.13047(2) 0.15324(2)
I2 I 0.64911(2) 0.86769(2) -0.64925(3)
P1 P 0.61135(5) 0.28699(6) 0.12023(7)
P2 P 0.35380(6) 0.15875(6) -0.01028(7)
P3 P 0.73232(6) 0.71253(6) -0.61440(8)
P4 P 0.54381(7) 0.83742(6) -0.48519(8)
C1 C 0.6190(2) 0.7099(2) -0.4870(3)
C2 C 0.61496(15) 0.67219(15) -0.4454(2)
C3 C 0.50618(14) 0.29131(13) -0.01494(19)
C4 C 0.51603(14) 0.3351(2) -0.0500(3)
C5 C 0.6169(2) 0.3171(2) 0.2203(3)
H1 H 0.58290 0.35420 0.23730
H2 H 0.59460 0.26910 0.23860
C6 C 0.4828(3) 0.7815(5) -0.4153(3)
H3 H 0.44870 0.81400 -0.38650
H4 H 0.52110 0.77520 -0.37860
C7 C 0.5515(2) 0.4753(2) -0.2171(2)
C8 C 0.5119(2) 0.3919(2) -0.2421(3)
H5 H 0.49170 0.36770 -0.29380
C9 C 0.53077(14) 0.38310(16) -0.11219(19)
C10 C 0.5845(3) 0.5120(2) -0.1388(3)
H6 H 0.61410 0.56730 -0.12220
C11 C 0.5759(2) 0.5280(2) -0.2781(3)
C12 C 0.5790(3) 0.4901(3) -0.3510(3)
H7 H 0.57690 0.43470 -0.36790
C13 C 0.5790(2) 0.6111(2) -0.2537(3)
H8 H 0.57320 0.63550 -0.20210
C14 C 0.7240(4) 0.6738(4) -0.7188(4)
H9 H 0.72140 0.71880 -0.73940
H10 H 0.67100 0.63220 -0.73390
C15 C 0.7878(3) 0.6379(3) -0.7590(3)
H11 H 0.77240 0.61830 -0.81380
H12 H 0.84040 0.67910 -0.74930
H13 H 0.79200 0.59290 -0.74010
C16 C 0.3093(8) 0.1896(6) -0.0893(4)
H14 H 0.34360 0.18590 -0.13270
H15 H 0.25380 0.15390 -0.10740
C17 C 0.2877(6) 0.1652(6) 0.0578(5)
H16 H 0.26070 0.10900 0.05810
H17 H 0.32140 0.19120 0.10660
C18 C 0.5860(2) 0.5409(3) -0.4029(3)
H18 H 0.58000 0.51550 -0.45590
C19 C 0.60018(16) 0.62007(18) -0.3798(2)
C20 C 0.59013(18) 0.6552(2) -0.3040(2)
H19 H 0.59110 0.71030 -0.28770
C21 C 0.50223(18) 0.3451(2) -0.1926(2)
H20 H 0.47730 0.28870 -0.21020
C22 C 0.4013(6) 0.8529(5) -0.5353(5)
H21 H 0.37200 0.85440 -0.58060
H22 H 0.36550 0.81560 -0.51110
H23 H 0.41820 0.90690 -0.49960
C23 C 0.6324(7) 0.9471(5) -0.4469(9)
H24 H 0.62300 0.99010 -0.46720
H25 H 0.68860 0.94320 -0.45310
C24 C 0.2213(11) 0.2056(9) 0.0617(10)
H26 H 0.17830 0.18200 0.09070
H27 H 0.19880 0.19800 0.01020
H28 H 0.24340 0.26340 0.08690
C25 C 0.4258(3) 0.6941(4) -0.4625(6)
H29 H 0.40210 0.66350 -0.42720
H30 H 0.38230 0.70080 -0.49260
H31 H 0.45850 0.66500 -0.49640
C26 C 0.6583(6) 0.3883(7) 0.0928(5)
H32 H 0.71640 0.40940 0.11160
H33 H 0.65550 0.37600 0.03670
C27 C 0.6647(3) 0.2079(5) 0.0979(5)
H34 H 0.71470 0.22880 0.13280
H35 H 0.62990 0.16150 0.11300
C28 C 0.6880(5) 0.1766(4) 0.0266(6)
H36 H 0.72220 0.14170 0.03000
H37 H 0.71870 0.22080 0.00720
H38 H 0.63960 0.14520 -0.00790
C29 C 0.7073(4) 0.3607(3) 0.2568(4)
H39 H 0.70680 0.38150 0.31190
H40 H 0.73130 0.40550 0.23540
H41 H 0.73950 0.32210 0.24560
C30 C 0.7998(13) 0.7801(12) -0.6269(11)
H42 H 0.77590 0.81080 -0.65360
H43 H 0.83660 0.75620 -0.66120
C31 C 0.6363(11) 0.5379(4) -0.6178(7)
H44 H 0.65110 0.48710 -0.63150
H45 H 0.60600 0.54120 -0.57230
H46 H 0.60250 0.54000 -0.65980
C32 C 0.6030(13) 0.9517(11) -0.3588(11)
H47 H 0.61320 1.00830 -0.32940
H48 H 0.54490 0.92420 -0.36170
H49 H 0.63390 0.92540 -0.33400
C33 C 0.5719(2) 0.4642(2) -0.0872(3)
H50 H 0.59170 0.48790 -0.03540
C34 C 0.7047(8) 0.6006(6) -0.6035(5)
H51 H 0.72130 0.60890 -0.54950
H52 H 0.74510 0.57720 -0.63260
C35 C 0.3525(5) 0.0452(4) -0.0598(5)
H53 H 0.30960 0.00780 -0.04040
H54 H 0.34120 0.03220 -0.11540
C36 C 0.4351(12) 0.0364(10) -0.0417(11)
H55 H 0.43810 -0.01740 -0.06970
H56 H 0.44320 0.04370 0.01300
H57 H 0.47740 0.07730 -0.05660
C37 C 0.3071(2) 0.2767(4) -0.0552(5)
H58 H 0.30420 0.30160 -0.09610
H59 H 0.35640 0.30700 -0.02160
H60 H 0.25930 0.27710 -0.02610
C38 C 0.6162(7) 0.4546(3) 0.1243(4)
H61 H 0.64380 0.50290 0.10920
H62 H 0.61880 0.46750 0.17980
H63 H 0.55930 0.43550 0.10380
C39 C 0.8491(8) 0.8373(8) -0.5590(9)
H64 H 0.87600 0.88800 -0.57040
H65 H 0.81400 0.84750 -0.51760
H66 H 0.89020 0.81450 -0.54370
C40 C 0.4791(4) 0.8232(4) -0.5591(4)
H67 H 0.46140 0.76510 -0.58670
H68 H 0.50780 0.85250 -0.59440
Pt3 Pt 0.980615(8) 0.225692(8) 0.298029(9)
Pt4 Pt 1.136094(8) 0.773460(8) 1.200827(9)
I3 I 1.15123(3) 0.86459(2) 1.34738(2)
I4 I 0.94642(2) 0.12776(2) 0.15432(2)
P5 P 1.04096(8) 0.82113(17) 1.17033(8)
P6 P 1.23583(6) 0.71201(7) 1.22714(8)
P7 P 1.11396(5) 0.28917(6) 0.26984(7)
P8 P 0.86002(4) 0.18529(12) 0.33399(6)
C41 C 1.0080(3) 0.2869(2) 0.3983(3)
C42 C 1.01918(13) 0.33008(16) 0.4662(2)
C43 C 1.02895(12) 0.38285(17) 0.54994(19)
C44 C 1.07023(19) 0.46885(17) 0.5761(2)
H69 H 1.08780 0.49600 0.53870
C45 C 1.1352(3) 0.7139(3) 1.0990(3)
C46 C 1.11768(16) 0.67486(17) 1.0378(3)
C47 C 0.9873(3) 0.7836(4) 1.0700(3)
H70 H 1.02880 0.78200 1.03270
H71 H 0.95870 0.82280 1.06340
C48 C 1.2356(6) 0.6139(3) 1.1573(4)
H72 H 1.27910 0.59500 1.17550
H73 H 1.25090 0.62510 1.10850
C49 C 1.1830(4) 0.2122(4) 0.2433(4)
H74 H 1.16190 0.17020 0.19480
H75 H 1.24020 0.24100 0.23970
C50 C 0.82203(19) 0.2092(4) 0.4308(3)
H76 H 0.76710 0.17390 0.43290
H77 H 0.86000 0.20770 0.47070
C51 C 1.09719(13) 0.61610(18) 0.9434(2)
C52 C 1.0941(2) 0.65798(18) 0.8850(2)
H78 H 1.10450 0.71480 0.89740
C53 C 1.0753(3) 0.6102(3) 0.8121(3)
H79 H 1.06320 0.63220 0.77320
C54 C 1.07373(15) 0.52616(16) 0.79374(19)
C55 C 1.0042(2) 0.34595(19) 0.6104(2)
H80 H 0.97910 0.28950 0.59480
C56 C 1.0130(3) 0.3851(2) 0.6945(3)
H81 H 0.99670 0.36030 0.73380
C57 C 1.05605(15) 0.4781(2) 0.7027(2)
C58 C 1.0889(3) 0.5390(2) 0.9247(3)
H82 H 1.09520 0.51500 0.96370
C59 C 1.0697(3) 0.4866(2) 0.8448(3)
H83 H 1.05580 0.42940 0.83210
C60 C 1.0852(2) 0.51208(16) 0.6483(2)
H84 H 1.11640 0.56690 0.66120
C61 C 1.2237(4) 0.6746(3) 1.3120(3)
H85 H 1.17470 0.62770 1.30120
H86 H 1.21220 0.71720 1.35390
C62 C 0.9629(4) 0.8538(3) 1.2331(4)
H87 H 0.93830 0.88870 1.21260
H88 H 0.98770 0.88390 1.28510
C63 C 1.1696(3) 0.3787(3) 0.3372(3)
H89 H 1.17630 0.36580 0.38560
H90 H 1.22450 0.39550 0.31970
C64 C 1.3543(4) 0.8153(7) 1.1833(8)
H91 H 1.40310 0.79980 1.16630
H92 H 1.30920 0.78680 1.14420
H93 H 1.36450 0.87360 1.19220
C65 C 1.1751(5) 0.1764(4) 0.3086(5)
H94 H 1.20140 0.13290 0.29850
H95 H 1.11750 0.15480 0.31510
H96 H 1.20140 0.21820 0.35490
C66 C 1.1365(4) 0.4477(3) 0.3532(4)
H97 H 1.16760 0.48970 0.39720
H98 H 1.07950 0.43080 0.36400
H99 H 1.14010 0.46890 0.30900
C67 C 1.1209(3) 0.3150(4) 0.1783(5)
H100 H 1.09910 0.26470 0.13670
H101 H 1.08550 0.35030 0.17770
C68 C 1.2063(3) 0.3572(3) 0.1613(4)
H102 H 1.20330 0.37080 0.11330
H103 H 1.24100 0.32120 0.15720
H104 H 1.22930 0.40660 0.20240
C69 C 1.3341(3) 0.7950(6) 1.2509(5)
H105 H 1.37730 0.77630 1.26990
H106 H 1.32740 0.84230 1.29040
C70 C 0.9203(13) 0.0562(11) 0.3670(12)
H107 H 0.90700 -0.00230 0.35840
H108 H 0.91700 0.08210 0.42080
H109 H 0.97550 0.07640 0.35290
C71 C 1.2956(6) 0.6485(4) 1.3426(4)
H110 H 1.28450 0.63980 1.39250
H111 H 1.30010 0.59840 1.30710
H112 H 1.34670 0.69100 1.34710
C72 C 0.8215(4) 0.3014(5) 0.4342(4)
H113 H 0.80210 0.32600 0.48250
H114 H 0.78530 0.30000 0.39210
H115 H 0.87670 0.33340 0.43000
C73 C 0.9253(4) 0.6993(5) 1.0526(5)
H116 H 0.90410 0.68190 0.99920
H117 H 0.95200 0.66070 1.06230
H118 H 0.88030 0.70180 1.08520
C74 C 1.1146(11) 0.9315(10) 1.1762(12)
H119 H 1.13370 0.95160 1.23080
H120 H 1.07460 0.96070 1.17070
C75 C 1.1726(9) 0.9667(9) 1.1483(11)
H121 H 1.18740 1.02450 1.17450
H122 H 1.21880 0.94570 1.15350
H123 H 1.15830 0.95830 1.09430
C76 C 0.8984(8) 0.7750(7) 1.2333(8)
H124 H 0.86420 0.78590 1.27530
H125 H 0.86460 0.75360 1.18510
H126 H 0.92550 0.73530 1.23970
C77 C 1.1587(5) 0.54534(19) 1.1412(3)
H127 H 1.16310 0.50330 1.09590
H128 H 1.15040 0.52290 1.18470
H129 H 1.11250 0.56520 1.13270
C78 C 0.8531(17) 0.0779(15) 0.3132(16)
H130 H 0.86200 0.05750 0.25910
H131 H 0.79730 0.04850 0.32090
C79 C 0.7628(3) 0.1466(3) 0.2619(3)
H132 H 0.74390 0.08920 0.26130
H133 H 0.72460 0.17180 0.29300
C80 C 0.7316(4) 0.1419(4) 0.1803(4)
H134 H 0.67330 0.11420 0.17170
H135 H 0.76090 0.11210 0.14280
H136 H 0.74120 0.19660 0.17520
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Pt1 I1 2.661 1_555 1_555
Pt2 I2 2.650 1_555 1_555
P1 Pt1 2.321 1_555 1_555
P2 Pt1 2.281 1_555 1_555
P3 Pt2 2.325 1_555 1_555
P4 Pt2 2.295 1_555 1_555
C1 Pt2 1.830 1_555 1_555
C2 C1 1.116 1_555 1_555
C3 Pt1 1.948 1_555 1_555
C4 C3 1.100 1_555 1_555
C5 P1 1.727 1_555 1_555
H1 C5 0.970 1_555 1_555
H2 C5 0.969 1_555 1_555
C6 P4 1.929 1_555 1_555
H3 C6 0.971 1_555 1_555
H4 C6 0.969 1_555 1_555
C7 C8 1.382 1_555 1_555
C8 H5 0.931 1_555 1_555
C9 C4 1.555 1_555 1_555
C10 C7 1.421 1_555 1_555
H6 C10 0.929 1_555 1_555
C11 C7 1.604 1_555 1_555
C12 C11 1.309 1_555 1_555
H7 C12 0.930 1_555 1_555
C13 C11 1.394 1_555 1_555
H8 C13 0.929 1_555 1_555
C14 P3 1.807 1_555 1_555
H9 C14 0.970 1_555 1_555
H10 C14 0.970 1_555 1_555
C15 C14 1.481 1_555 1_555
H11 C15 0.961 1_555 1_555
H12 C15 0.960 1_555 1_555
H13 C15 0.960 1_555 1_555
C16 P2 1.871 1_555 1_555
H14 C16 0.969 1_555 1_555
H15 C16 0.970 1_555 1_555
C17 P2 1.656 1_555 1_555
H16 C17 0.971 1_555 1_555
H17 C17 0.970 1_555 1_555
C18 C12 1.440 1_555 1_555
H18 C18 0.929 1_555 1_555
C19 C2 1.659 1_555 1_555
C20 C13 1.324 1_555 1_555
H19 C20 0.929 1_555 1_555
C21 C8 1.348 1_555 1_555
H20 C21 0.930 1_555 1_555
C22 H21 0.961 1_555 1_555
H22 C22 0.960 1_555 1_555
H23 C22 0.959 1_555 1_555
C23 P4 2.034 1_555 1_555
H24 C23 0.971 1_555 1_555
H25 C23 0.970 1_555 1_555
C24 C17 1.469 1_555 1_555
H26 C24 0.960 1_555 1_555
H27 C24 0.960 1_555 1_555
H28 C24 0.961 1_555 1_555
C25 C6 1.580 1_555 1_555
H29 C25 0.959 1_555 1_555
H30 C25 0.959 1_555 1_555
H31 C25 0.960 1_555 1_555
C26 P1 1.937 1_555 1_555
H32 C26 0.970 1_555 1_555
H33 C26 0.971 1_555 1_555
C27 P1 1.810 1_555 1_555
H34 C27 0.970 1_555 1_555
H35 C27 0.971 1_555 1_555
C28 C27 1.355 1_555 1_555
H36 C28 0.960 1_555 1_555
H37 C28 0.960 1_555 1_555
H38 C28 0.960 1_555 1_555
C29 C5 1.556 1_555 1_555
H39 C29 0.960 1_555 1_555
H40 C29 0.961 1_555 1_555
H41 C29 0.959 1_555 1_555
C30 P3 1.471 1_555 1_555
H42 C30 0.969 1_555 1_555
H43 C30 0.970 1_555 1_555
C31 H44 0.961 1_555 1_555
H45 C31 0.961 1_555 1_555
H46 C31 0.958 1_555 1_555
C32 C23 1.647 1_555 1_555
H47 C32 0.961 1_555 1_555
H48 C32 0.959 1_555 1_555
H49 C32 0.961 1_555 1_555
C33 C9 1.354 1_555 1_555
H50 C33 0.931 1_555 1_555
C34 P3 1.960 1_555 1_555
H51 C34 0.970 1_555 1_555
H52 C34 0.970 1_555 1_555
C35 P2 1.949 1_555 1_555
H53 C35 0.970 1_555 1_555
H54 C35 0.969 1_555 1_555
C36 C35 1.483 1_555 1_555
H55 C36 0.959 1_555 1_555
H56 C36 0.961 1_555 1_555
H57 C36 0.960 1_555 1_555
C37 C16 1.500 1_555 1_555
H58 C37 0.959 1_555 1_555
H59 C37 0.959 1_555 1_555
H60 C37 0.960 1_555 1_555
C38 C26 1.508 1_555 1_555
H61 C38 0.960 1_555 1_555
H62 C38 0.960 1_555 1_555
H63 C38 0.960 1_555 1_555
C39 C30 1.439 1_555 1_555
H64 C39 0.960 1_555 1_555
H65 C39 0.960 1_555 1_555
H66 C39 0.960 1_555 1_555
C40 P4 1.636 1_555 1_555
H67 C40 0.970 1_555 1_555
H68 C40 0.971 1_555 1_555
Pt3 I4 2.652 1_555 1_555
Pt4 I3 2.660 1_555 1_555
P5 Pt4 2.128 1_555 1_555
P6 Pt4 2.336 1_555 1_555
P7 Pt3 2.340 1_555 1_555
P8 Pt3 2.121 1_555 1_555
C41 Pt3 1.817 1_555 1_555
C42 C41 1.235 1_555 1_555
C43 C42 1.522 1_555 1_555
C44 C43 1.427 1_555 1_555
H69 C44 0.930 1_555 1_555
C45 Pt4 1.846 1_555 1_555
C46 C45 1.118 1_555 1_555
C47 P5 1.879 1_555 1_555
H70 C47 0.969 1_555 1_555
H71 C47 0.971 1_555 1_555
C48 P6 1.839 1_555 1_555
H72 C48 0.970 1_555 1_555
H73 C48 0.970 1_555 1_555
C49 P7 1.978 1_555 1_555
H74 C49 0.970 1_555 1_555
H75 C49 0.969 1_555 1_555
C50 P8 1.835 1_555 1_555
H76 C50 0.970 1_555 1_555
H77 C50 0.969 1_555 1_555
C51 C46 1.711 1_555 1_555
C52 C51 1.444 1_555 1_555
H78 C52 0.930 1_555 1_555
C53 C52 1.336 1_555 1_555
H79 C53 0.931 1_555 1_555
C54 C53 1.418 1_555 1_555
C55 C43 1.418 1_555 1_555
H80 C55 0.930 1_555 1_555
C56 C55 1.471 1_555 1_555
H81 C56 0.931 1_555 1_555
C57 C54 1.612 1_555 1_555
C58 C51 1.274 1_555 1_555
H82 C58 0.929 1_555 1_555
C59 C54 1.284 1_555 1_555
H83 C59 0.931 1_555 1_555
C60 C44 1.300 1_555 1_555
H84 C60 0.929 1_555 1_555
C61 P6 1.808 1_555 1_555
H85 C61 0.970 1_555 1_555
H86 C61 0.970 1_555 1_555
C62 P5 1.841 1_555 1_555
H87 C62 0.971 1_555 1_555
H88 C62 0.970 1_555 1_555
C63 P7 1.729 1_555 1_555
H89 C63 0.970 1_555 1_555
H90 C63 0.970 1_555 1_555
C64 H91 0.958 1_555 1_555
H92 C64 0.960 1_555 1_555
H93 C64 0.961 1_555 1_555
C65 C49 1.464 1_555 1_555
H94 C65 0.960 1_555 1_555
H95 C65 0.959 1_555 1_555
H96 C65 0.960 1_555 1_555
C66 C63 1.429 1_555 1_555
H97 C66 0.959 1_555 1_555
H98 C66 0.960 1_555 1_555
H99 C66 0.960 1_555 1_555
C67 P7 1.817 1_555 1_555
H100 C67 0.971 1_555 1_555
H101 C67 0.971 1_555 1_555
C68 C67 1.500 1_555 1_555
H102 C68 0.960 1_555 1_555
H103 C68 0.960 1_555 1_555
H104 C68 0.960 1_555 1_555
C69 P6 1.843 1_555 1_555
H105 C69 0.970 1_555 1_555
H106 C69 0.970 1_555 1_555
C70 H107 0.960 1_555 1_555
H108 C70 0.960 1_555 1_555
H109 C70 0.960 1_555 1_555
C71 C61 1.551 1_555 1_555
H110 C71 0.960 1_555 1_555
H111 C71 0.961 1_555 1_555
H112 C71 0.960 1_555 1_555
C72 C50 1.609 1_555 1_555
H113 C72 0.960 1_555 1_555
H114 C72 0.961 1_555 1_555
H115 C72 0.961 1_555 1_555
C73 C47 1.514 1_555 1_555
H116 C73 0.961 1_555 1_555
H117 C73 0.960 1_555 1_555
H118 C73 0.961 1_555 1_555
C74 P5 1.974 1_555 1_555
H119 C74 0.970 1_555 1_555
H120 C74 0.969 1_555 1_555
C75 C74 1.194 1_555 1_555
H121 C75 0.960 1_555 1_555
H122 C75 0.960 1_555 1_555
H123 C75 0.961 1_555 1_555
C76 C62 1.511 1_555 1_555
H124 C76 0.959 1_555 1_555
H125 C76 0.960 1_555 1_555
H126 C76 0.961 1_555 1_555
C77 C48 1.474 1_555 1_555
H127 C77 0.960 1_555 1_555
H128 C77 0.961 1_555 1_555
H129 C77 0.961 1_555 1_555
C78 P8 1.795 1_555 1_555
H130 C78 0.969 1_555 1_555
H131 C78 0.971 1_555 1_555
C79 P8 1.930 1_555 1_555
H132 C79 0.970 1_555 1_555
H133 C79 0.971 1_555 1_555
C80 C79 1.530 1_555 1_555
H134 C80 0.960 1_555 1_555
H135 C80 0.960 1_555 1_555
H136 C80 0.961 1_555 1_555
C9 C21 1.438 1_555 1_555
C10 C33 1.391 1_555 1_555
C18 C19 1.295 1_555 1_555
C19 C20 1.368 1_555 1_555
C22 C40 1.555 1_555 1_555
C31 C34 1.328 1_555 1_555
C56 C57 1.565 1_555 1_555
C57 C60 1.308 1_555 1_555
C58 C59 1.463 1_555 1_555
C64 C69 1.374 1_555 1_555
C70 C78 1.669 1_555 1_555
#END

data_CSD_CIF_REYWEX
_audit_creation_date 1997-10-09
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD REYWEX
_database_code_depnum_ccdc_archive 'CCDC 115767'
_chemical_formula_sum 'C22 H50 Cu1 N4 O2 S2'
_chemical_formula_moiety
;
C22 H46 Cu1 N4 S2,2(H2 O1)
;
_journal_coden_Cambridge 241
_journal_year 1997
_journal_page_first 147
_journal_name_full 'Chem.Lett. '
loop_
_publ_author_name
"Ki-Young Choi"
"Mi-Ran Oh"
"Il-Hwan Suh"
_chemical_name_systematic
;
(3,14-Dimethyl-2,6,13,17-tetra-azatricyclo(16.4.0.0^7,12^)docosane)-bis(methyl
thiolato)-copper(ii) dihydrate
;
_cell_volume   1209.860
_exptl_crystal_colour 'light red'
_diffrn_ambient_temperature ?
_diffrn_special_details
;
The study was carried out at room temperature,in the range 283-303K

;
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.0263
_refine_ls_wR_factor_gt 0.0263
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 21/c'
_symmetry_Int_Tables_number 14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,1/2+y,1/2-z
3 -x,-y,-z
4 x,-1/2-y,-1/2+z
_cell_length_a 9.0156(9)
_cell_length_b 18.143(1)
_cell_length_c 7.866(1)
_cell_angle_alpha 90
_cell_angle_beta 109.894(8)
_cell_angle_gamma 90
_cell_formula_units_Z 2
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
Cu 1.52
N 0.68
O 0.68
S 1.02
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Cu1 Cu 0.00000 0.50000 0.00000
S1 S 0.1075(2) 0.54973(8) -0.2541(2)
C1 C 0.1918(6) 0.5817(3) -0.4220(6)
H1 H 0.1860(6) 0.6345(3) -0.4295(6)
H2 H 0.1337(6) 0.5609(3) -0.5378(6)
H3 H 0.3001(6) 0.5665(3) -0.3870(6)
O1 O 0.2100(4) 0.4148(2) 0.5646(4)
N1 N -0.2210(3) 0.5048(2) -0.1792(4)
H4 H -0.2101(3) 0.5226(2) -0.2825(4)
N2 N -0.0445(3) 0.5992(2) 0.0912(4)
H5 H -0.0766(3) 0.5881(2) 0.1860(4)
C2 C -0.1910(4) 0.6320(2) -0.0513(5)
H6 H -0.1626(4) 0.6496(2) -0.1540(5)
C3 C -0.2661(6) 0.6913(2) 0.0122(6)
H7 H -0.1953(6) 0.7333(2) 0.0420(6)
H8 H -0.2825(6) 0.6756(2) 0.1223(6)
C4 C -0.4260(6) 0.7162(3) -0.1250(6)
H9 H -0.4696(6) 0.7553(3) -0.0725(6)
H10 H -0.4099(6) 0.7354(3) -0.2325(6)
C5 C -0.5354(6) 0.6555(4) -0.1740(8)
H11 H -0.6338(6) 0.6713(4) -0.2638(8)
H12 H -0.5577(6) 0.6381(4) -0.0686(8)
C6 C -0.4587(5) 0.5907(3) -0.2540(6)
H13 H -0.5312(5) 0.5495(3) -0.2889(6)
H14 H -0.4382(5) 0.6080(3) -0.3607(6)
C7 C -0.3076(5) 0.5665(2) -0.1138(6)
H15 H -0.3315(5) 0.5481(2) -0.0089(6)
C8 C -0.3088(5) 0.4380(2) -0.2323(6)
H16 H -0.4094(5) 0.4487(2) -0.3248(6)
H17 H -0.3294(5) 0.4170(2) -0.1291(6)
C9 C -0.2209(5) 0.3838(2) -0.3032(5)
H18 H -0.1826(5) 0.4090(2) -0.3888(5)
H19 H -0.2947(5) 0.3463(2) -0.3696(5)
C10 C 0.0804(6) 0.6550(2) 0.1632(5)
H20 H 0.0405(6) 0.6921(2) 0.2273(5)
C11 C 0.1189(5) 0.6943(3) 0.0105(7)
H21 H 0.0250(5) 0.7169(3) -0.0703(7)
H22 H 0.1974(5) 0.7314(3) 0.0610(7)
H23 H 0.1582(5) 0.6591(3) -0.0548(7)
S1B S -0.1075(2) 0.45027(8) 0.2541(2)
C1B C -0.1918(6) 0.4183(3) 0.4220(6)
H1B H -0.1860(6) 0.3655(3) 0.4295(6)
H2B H -0.1337(6) 0.4391(3) 0.5378(6)
H3B H -0.3001(6) 0.4335(3) 0.3870(6)
N1B N 0.2210(3) 0.4952(2) 0.1792(4)
H4B H 0.2101(3) 0.4774(2) 0.2825(4)
C7B C 0.3076(5) 0.4335(2) 0.1138(6)
C2B C 0.1910(4) 0.3680(2) 0.0513(5)
N2B N 0.0445(3) 0.4008(2) -0.0912(4)
H5B H 0.0766(3) 0.4119(2) -0.1860(4)
C10B C -0.0804(6) 0.3450(2) -0.1632(5)
H20B H -0.0405(6) 0.3079(2) -0.2273(5)
C11B C -0.1189(5) 0.3057(3) -0.0105(7)
H21B H -0.0250(5) 0.2831(3) 0.0703(7)
H22B H -0.1974(5) 0.2686(3) -0.0610(7)
H23B H -0.1582(5) 0.3409(3) 0.0548(7)
H6B H 0.1626(4) 0.3504(2) 0.1540(5)
C3B C 0.2661(6) 0.3087(2) -0.0122(6)
H7B H 0.1953(6) 0.2667(2) -0.0420(6)
H8B H 0.2825(6) 0.3244(2) -0.1223(6)
C4B C 0.4260(6) 0.2838(3) 0.1250(6)
H9B H 0.4696(6) 0.2447(3) 0.0725(6)
H10B H 0.4099(6) 0.2646(3) 0.2325(6)
C5B C 0.5354(6) 0.3445(4) 0.1740(8)
H11B H 0.6338(6) 0.3287(4) 0.2638(8)
H12B H 0.5577(6) 0.3619(4) 0.0686(8)
C6B C 0.4587(5) 0.4093(3) 0.2540(6)
H13B H 0.5312(5) 0.4505(3) 0.2889(6)
H14B H 0.4382(5) 0.3920(3) 0.3607(6)
H15B H 0.3315(5) 0.4519(2) 0.0089(6)
C8B C 0.3088(5) 0.5620(2) 0.2323(6)
H16B H 0.4094(5) 0.5513(2) 0.3248(6)
H17B H 0.3294(5) 0.5830(2) 0.1291(6)
C9B C 0.2209(5) 0.6162(2) 0.3032(5)
H18B H 0.1826(5) 0.5910(2) 0.3888(5)
H19B H 0.2947(5) 0.6537(2) 0.3696(5)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Cu1 S1 2.658 1_555 1_555
S1 C1 1.828 1_555 1_555
C1 H1 0.960 1_555 1_555
H2 C1 0.960 1_555 1_555
H3 C1 0.960 1_555 1_555
N1 Cu1 2.013 1_555 1_555
H4 N1 0.910 1_555 1_555
N2 Cu1 2.027 1_555 1_555
H5 N2 0.910 1_555 1_555
C2 N2 1.532 1_555 1_555
H6 C2 0.980 1_555 1_555
C3 C2 1.448 1_555 1_555
H7 C3 0.970 1_555 1_555
H8 C3 0.970 1_555 1_555
C4 C3 1.545 1_555 1_555
H9 C4 0.969 1_555 1_555
H10 C4 0.970 1_555 1_555
C5 C4 1.441 1_555 1_555
H11 C5 0.970 1_555 1_555
H12 C5 0.970 1_555 1_555
C6 C5 1.598 1_555 1_555
H13 C6 0.969 1_555 1_555
H14 C6 0.971 1_555 1_555
C7 N1 1.549 1_555 1_555
H15 C7 0.980 1_555 1_555
C8 N1 1.430 1_555 1_555
H16 C8 0.970 1_555 1_555
H17 C8 0.970 1_555 1_555
C9 C8 1.486 1_555 1_555
H18 C9 0.969 1_555 1_555
H19 C9 0.971 1_555 1_555
C10 N2 1.476 1_555 1_555
H20 C10 0.980 1_555 1_555
C11 C10 1.535 1_555 1_555
H21 C11 0.961 1_555 1_555
H22 C11 0.959 1_555 1_555
H23 C11 0.960 1_555 1_555
S1B Cu1 2.658 1_555 1_555
C1B S1B 1.828 1_555 1_555
H1B C1B 0.960 1_555 1_555
H2B C1B 0.960 1_555 1_555
H3B C1B 0.960 1_555 1_555
N1B Cu1 2.013 1_555 1_555
H4B N1B 0.910 1_555 1_555
C7B N1B 1.549 1_555 1_555
C2B C7B 1.552 1_555 1_555
N2B Cu1 2.027 1_555 1_555
H5B N2B 0.910 1_555 1_555
C10B C9 1.537 1_555 1_555
H20B C10B 0.980 1_555 1_555
C11B C10B 1.535 1_555 1_555
H21B C11B 0.961 1_555 1_555
H22B C11B 0.959 1_555 1_555
H23B C11B 0.960 1_555 1_555
H6B C2B 0.980 1_555 1_555
C3B C2B 1.448 1_555 1_555
H7B C3B 0.970 1_555 1_555
H8B C3B 0.970 1_555 1_555
C4B C3B 1.545 1_555 1_555
H9B C4B 0.969 1_555 1_555
H10B C4B 0.970 1_555 1_555
C5B C4B 1.441 1_555 1_555
H11B C5B 0.970 1_555 1_555
H12B C5B 0.970 1_555 1_555
C6B C7B 1.497 1_555 1_555
H13B C6B 0.969 1_555 1_555
H14B C6B 0.971 1_555 1_555
H15B C7B 0.980 1_555 1_555
C8B N1B 1.430 1_555 1_555
H16B C8B 0.970 1_555 1_555
H17B C8B 0.970 1_555 1_555
C9B C10 1.537 1_555 1_555
H18B C9B 0.969 1_555 1_555
H19B C9B 0.971 1_555 1_555
C2 C7 1.552 1_555 1_555
C6 C7 1.497 1_555 1_555
C2B N2B 1.532 1_555 1_555
N2B C10B 1.476 1_555 1_555
C5B C6B 1.598 1_555 1_555
C8B C9B 1.486 1_555 1_555
#END

data_CSD_CIF_RIGLEA
_audit_creation_date 2013-07-17
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD RIGLEA
_database_code_depnum_ccdc_archive 'CCDC 912147'
_chemical_formula_sum 'C47 H51 N1 O14'
_chemical_formula_moiety
;
C47 H51 N1 O14
;
_journal_coden_Cambridge 83
_journal_volume 102
_journal_year 2013
_journal_page_first 674
_journal_name_full 'J.Pharm.Sci. '
loop_
_publ_author_name
"L.Vella-Zarb"
"U.Baisch"
"R.E.Dinnebier"
_chemical_name_systematic
;
4,10-Diacetoxy-13-((3-(benzoylamino)-2-hydroxy-3-phenylpropanoyl)oxy)-1,7-dihy
droxy-9-oxo-5,20-epoxytax-11-en-2-yl benzoate
;
_chemical_name_common
;
Paclitaxel anhydrate; DrugBank ID DB01229
;
_cell_volume   9103.450
_exptl_crystal_density_diffrn 1.244
_exptl_special_details
;
powder data
One of the C-C bonds is unsually long

;
_diffrn_ambient_temperature 313
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.0265
_refine_ls_wR_factor_gt 0.0265
_symmetry_cell_setting orthorhombic
_symmetry_space_group_name_H-M 'P 21 21 21'
_symmetry_Int_Tables_number 19
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2-x,-y,1/2+z
3 1/2+x,1/2-y,-z
4 -x,1/2+y,1/2-z
_cell_length_a 9.6530(3)
_cell_length_b 28.1196(8)
_cell_length_c 33.5378(14)
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 8
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
N 0.68
O 0.68
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
O1 O 0.5441(3) 0.1579(1) 0.2470(7)
O2 O 1.0238(3) 0.0938(10) 0.1049(7)
O3 O 0.9613(2) 0.1514(12) 0.3196(8)
O4 O 1.0079(5) 0.0430(8) 0.3090(1)
O5 O 0.7713(3) 0.1371(1) 0.1462(7)
O6 O 0.7430(4) 0.0640(8) 0.130(1)
O7 O 0.7447(4) 0.2034(7) 0.1674(8)
O8 O 0.8507(3) 0.2565(2) 0.1960(7)
O9 O 1.2824(3) 0.1081(11) 0.2685(7)
O10 O 1.2326(4) 0.1300(1) 0.3303(1)
O11 O 1.1721(3) 0.2523(7) 0.1330(1)
O12 O 1.3973(2) 0.2599(2) 0.1196(2)
O13 O 1.3947(4) 0.3628(9) 0.1154(6)
O14 O 1.3930(3) 0.3912(11) 0.0152(9)
N1 N 1.1905(3) 0.3831(7) 0.0577(7)
C1 C 1.0490(2) 0.1210(8) 0.1436(6)
C2 C 0.8897(2) 0.1161(8) 0.1652(6)
C3 C 0.8672(3) 0.1360(7) 0.2082(6)
C4 C 0.7264(2) 0.1728(10) 0.2037(6)
C5 C 0.6546(3) 0.1903(2) 0.2448(5)
C6 C 0.7569(2) 0.1913(2) 0.2791(4)
C7 C 0.8899(2) 0.1527(8) 0.2814(6)
C8 C 0.8749(2) 0.1028(8) 0.2524(6)
C9 C 1.0148(2) 0.0769(8) 0.2689(1)
C10 C 1.1546(2) 0.1169(7) 0.2489(7)
C11 C 1.1897(6) 0.1376(7) 0.2047(7)
C12 C 1.2057(6) 0.1824(7) 0.1969(7)
C13 C 1.1968(3) 0.2004(9) 0.1540(5)
C14 C 1.1107(3) 0.1662(6) 0.1233(5)
C15 C 1.1606(2) 0.1008(7) 0.1752(6)
C16 C 1.0834(2) 0.0620(7) 0.1997(6)
C17 C 1.3022(2) 0.0871(8) 0.1542(6)
C18 C 1.3062(2) 0.2060(8) 0.2198(6)
C19 C 0.7310(3) 0.0778(7) 0.2570(5)
C20 C 0.5761(3) 0.1461(1) 0.2053(7)
C21 C 0.6975(3) 0.1034(8) 0.1247(7)
C22 C 0.6064(3) 0.1240(8) 0.0857(7)
C23 C 0.5198(2) 0.0855(7) 0.0713(6)
C24 C 0.4392(5) 0.0871(6) 0.0434(7)
C25 C 0.4209(5) 0.1269(8) 0.0214(5)
C26 C 0.5067(2) 0.1680(2) 0.0350(5)
C27 C 0.5898(3) 0.1686(8) 0.0627(7)
C28 C 0.7716(3) 0.2488(8) 0.1695(6)
C29 C 0.7647(2) 0.2862(7) 0.1358(5)
C30 C 1.3181(2) 0.1210(1) 0.3033(6)
C31 C 1.4060(2) 0.0838(7) 0.3037(6)
C32 C 1.2938(2) 0.2849(7) 0.1271(2)
C33 C 1.2703(2) 0.3346(7) 0.1123(6)
C34 C 1.2040(3) 0.3324(6) 0.0711(6)
C35 C 1.0722(2) 0.3043(2) 0.0598(7)
C36 C 0.9338(2) 0.3281(2) 0.0698(6)
C37 C 0.8153(2) 0.2966(1) 0.0566(6)
C38 C 0.8367(2) 0.2486(1) 0.0356(7)
C39 C 0.9746(2) 0.2254(2) 0.0254(6)
C40 C 1.0876(2) 0.2546(1) 0.0379(6)
C41 C 1.3007(2) 0.4047(9) 0.0413(8)
C42 C 1.2661(3) 0.4403(8) 0.0217(6)
C43 C 1.2804(3) 0.4674(9) -0.0127(6)
C44 C 1.2065(4) 0.5095(7) -0.0169(7)
C45 C 1.1182(3) 0.5245(9) 0.0133(6)
C46 C 1.1039(2) 0.4975(8) 0.0477(8)
C47 C 1.1778(3) 0.4554(9) 0.0519(6)
H1 H 0.6992(9) 0.1926(3) 0.3066(4)
H2 H 0.7995(9) 0.2230(3) 0.2753(2)
H3 H 1.0403(10) 0.1852(3) 0.1049(2)
H4 H 1.1837(9) 0.1525(2) 0.1027(2)
H5 H 0.9843(12) 0.0704(3) 0.2006(3)
H6 H 1.1207(14) 0.0636(3) 0.2274(4)
H7 H 1.0888(9) 0.0291(3) 0.1911(2)
H8 H 1.3691(8) 0.0763(3) 0.1743(12)
H9 H 1.3402(7) 0.1132(4) 0.1416(4)
H10 H 1.2871(2) 0.0655(7) 0.1320(2)
H11 H 0.7261(2) 0.0510(3) 0.2370(7)
H12 H 0.6470(9) 0.1005(6) 0.2519(5)
H13 H 0.7202(14) 0.0650(3) 0.2859(5)
H14 H 1.3941(9) 0.2003(4) 0.2103(2)
H15 H 1.3048(14) 0.1933(4) 0.2465(2)
H16 H 1.2870(9) 0.2386(4) 0.2197(12)
H17 H 0.5100(12) 0.1594(4) 0.1899(2)
H18 H 0.5766(10) 0.1123(3) 0.2007(3)
H19 H 0.7513(10) 0.2705(7) 0.1107(2)
H20 H 0.8497(9) 0.3039(3) 0.1351(3)
H21 H 0.6887(10) 0.3075(3) 0.1407(3)
H22 H 1.3508(14) 0.0573(3) 0.3001(5)
H23 H 1.4556(9) 0.0782(5) 0.3285(4)
H24 H 1.4633(9) 0.0877(3) 0.2797(2)
H25 H 0.8698(4) 0.0794(3) 0.1663(5)
H26 H 0.9470(14) 0.1566(5) 0.2115(3)
H27 H 0.6020(11) 0.2205(4) 0.2439(3)
H28 H 0.9593(9) 0.1704(3) 0.2653(7)
H29 H 1.1272(13) 0.1486(3) 0.2582(4)
H30 H 1.2925(8) 0.1938(3) 0.1488(2)
H31 H 0.9720(8) 0.1092(12) 0.0897(2)
H32 H 0.9063(8) 0.1558(3) 0.3417(4)
H33 H 0.5280(8) 0.0570(3) 0.0845(2)
H34 H 0.3943(8) 0.0614(3) 0.0380(2)
H35 H 0.3503(9) 0.1245(3) -0.0018(2)
H36 H 0.5141(8) 0.1994(4) 0.0249(3)
H37 H 0.6276(9) 0.1978(3) 0.0637(3)
H38 H 1.2104(8) 0.3497(7) 0.1298(5)
H39 H 1.4592(10) 0.3470(3) 0.1249(2)
H40 H 1.2801(8) 0.3178(3) 0.0558(3)
H41 H 0.9125(8) 0.3641(5) 0.0852(3)
H42 H 0.7241(13) 0.3121(5) 0.0637(3)
H43 H 0.7490(4) 0.2303(3) 0.0274(3)
H44 H 0.9912(9) 0.1894(4) 0.0108(3)
H45 H 1.1723(13) 0.2403(5) 0.0316(2)
H46 H 1.0992(8) 0.3975(3) 0.0537(2)
H47 H 1.3395(8) 0.4573(3) -0.0330(3)
H48 H 1.2160(8) 0.5276(3) -0.0400(2)
H49 H 1.0687(8) 0.5527(3) 0.0105(5)
H50 H 1.0448(7) 0.5075(3) 0.0679(2)
H51 H 1.1682(10) 0.4372(3) 0.0750(2)
O15 O -0.1570(2) 0.3786(10) 0.2827(7)
O16 O 0.3824(4) 0.4419(12) 0.3921(5)
O17 O 0.2415(4) 0.3942(14) 0.1922(5)
O18 O 0.3495(4) 0.4617(11) 0.2415(8)
O19 O 0.1015(2) 0.4051(11) 0.3727(8)
O20 O 0.0165(5) 0.4821(8) 0.3836(13)
O21 O 0.0315(5) 0.3216(7) 0.3348(7)
O22 O 0.1831(4) 0.2765(14) 0.3110(9)
O23 O 0.6309(2) 0.4330(12) 0.2431(5)
O24 O 0.6116(4) 0.4060(14) 0.1810(8)
O25 O 0.4664(3) 0.2903(7) 0.3723(10)
O26 O 0.7083(3) 0.2674(9) 0.3828(15)
O27 O 0.5142(3) 0.1978(8) 0.3462(9)
O28 O 0.8390(3) 0.0793(16) 0.3762(10)
N2 N 0.6335(19) 0.1144(7) 0.3865(10)
C48 C 0.3753(2) 0.4099(8) 0.3599(6)
C49 C 0.2148(2) 0.4096(7) 0.3380(6)
C50 C 0.1800(2) 0.3752(7) 0.3005(6)
C51 C 0.0301(2) 0.3558(9) 0.3026(6)
C52 C -0.0441(19) 0.3487(10) 0.2642(6)
C53 C 0.0287(2) 0.3558(8) 0.2184(6)
C54 C 0.1974(2) 0.3652(8) 0.2247(5)
C55 C 0.2024(2) 0.4030(7) 0.2608(7)
C56 C 0.3564(2) 0.4258(8) 0.2542(7)
C57 C 0.5207(2) 0.4003(7) 0.2583(7)
C58 C 0.5518(5) 0.3864(7) 0.3029(6)
C59 C 0.5181(4) 0.3418(7) 0.3180(6)
C60 C 0.5051(3) 0.3359(7) 0.3631(5)
C61 C 0.3993(3) 0.3608(8) 0.3829(5)
C62 C 0.5062(2) 0.4307(8) 0.3273(6)
C63 C 0.5140(3) 0.4823(8) 0.3070(7)
C64 C 0.6265(3) 0.4473(8) 0.3529(5)
C65 C 0.5522(2) 0.3019(7) 0.2972(7)
C66 C 0.0686(2) 0.4392(9) 0.2585(6)
C67 C -0.0785(2) 0.3816(8) 0.3156(6)
C68 C 0.0379(3) 0.4418(8) 0.4007(7)
C69 C -0.0629(3) 0.4239(7) 0.4274(7)
C70 C -0.1125(3) 0.3776(7) 0.4251(7)
C71 C -0.1851(3) 0.3576(7) 0.4567(8)
C72 C -0.2081(3) 0.3839(7) 0.4912(7)
C73 C -0.1585(3) 0.4303(7) 0.4939(7)
C74 C -0.0859(17) 0.4502(7) 0.4623(9)
C75 C 0.1103(4) 0.2817(7) 0.3387(7)
C76 C 0.0937(7) 0.2474(11) 0.3819(11)
C77 C 0.6851(3) 0.4280(1) 0.2048(6)
C78 C 0.8325(2) 0.4556(7) 0.1893(5)
C79 C 0.5817(2) 0.2575(7) 0.3864(2)
C80 C 0.5182(2) 0.2001(8) 0.3875(6)
C81 C 0.6393(2) 0.1654(7) 0.3997(8)
C82 C 0.7150(2) 0.1799(8) 0.4366(10)
C83 C 0.8631(2) 0.1790(8) 0.4367(10)
C84 C 0.9204(2) 0.1979(7) 0.4784(2)
C85 C 0.8309(2) 0.2115(7) 0.5061(9)
C86 C 0.7055(2) 0.2118(8) 0.5045(11)
C87 C 0.6226(2) 0.1953(7) 0.4680(14)
C88 C 0.7366(2) 0.0873(9) 0.3953(9)
C89 C 0.6407(3) 0.0459(9) 0.4021(7)
C90 C 0.5687(2) 0.0389(8) 0.4409(7)
C91 C 0.4685(3) -0.0036(7) 0.4502(7)
C92 C 0.4514(3) -0.0393(8) 0.4128(6)
C93 C 0.5170(4) -0.0337(9) 0.3763(5)
C94 C 0.6248(3) 0.0130(9) 0.3679(5)
H52 H 0.1965(11) 0.4430(3) 0.3251(4)
H53 H 0.2425(9) 0.3476(3) 0.2976(4)
H54 H 0.0135(12) 0.3287(8) 0.1998(2)
H55 H -0.0162(8) 0.3813(2) 0.2000(3)
H56 H 0.2632(9) 0.3365(3) 0.2293(3)
H57 H 0.5275(11) 0.3699(3) 0.2433(4)
H58 H 0.5837(10) 0.3445(5) 0.3784(3)
H59 H 0.4325(3) 0.3671(10) 0.4086(2)
H60 H 0.3248(8) 0.3407(4) 0.3869(2)
H61 H 0.5474(7) 0.4769(8) 0.2781(8)
H62 H 0.5821(14) 0.5028(12) 0.3202(2)
H63 H 0.4264(13) 0.5001(3) 0.3060(3)
H64 H 0.6168(2) 0.4313(7) 0.3795(2)
H65 H 0.6088(8) 0.4822(3) 0.3572(2)
H66 H 0.7220(3) 0.4407(7) 0.3388(2)
H67 H 0.6440(9) 0.3052(14) 0.2882(12)
H68 H 0.4927(9) 0.2969(8) 0.2736(2)
H69 H 0.552(1) 0.2765(3) 0.3167(3)
H70 H 0.0975(9) 0.4714(3) 0.2681(2)
H71 H -0.0097(7) 0.4294(4) 0.2768(3)
H72 H 0.0289(2) 0.4426(5) 0.2305(2)
H73 H 0.3051(9) 0.4436(3) 0.4035(3)
H74 H 0.1711(9) 0.4018(3) 0.1780(2)
H75 H -0.0971(10) 0.3599(3) 0.4020(3)
H76 H -0.2182(12) 0.3267(3) 0.4548(3)
H77 H -0.2566(8) 0.3706(2) 0.5123(2)
H78 H -0.1739(8) 0.4479(3) 0.5170(2)
H79 H -0.0528(11) 0.4812(3) 0.4641(3)
H80 H 0.1090(9) 0.2630(2) 0.4092(3)
H81 H 0.1660(12) 0.2238(2) 0.3824(4)
H82 H 0.0010(9) 0.2271(3) 0.3831(2)
H83 H 0.8396(8) 0.4549(2) 0.1582(3)
H84 H 0.9200(8) 0.4408(3) 0.1975(2)
H85 H 0.8420(8) 0.4887(9) 0.1982(2)
H86 H 0.4274(8) 0.1933(2) 0.4007(2)
H87 H 0.5230(8) 0.1702(3) 0.3386(2)
H88 H 0.7169(8) 0.1758(3) 0.3806(2)
H89 H 0.9198(9) 0.1663(3) 0.4120(3)
H90 H 1.0201(15) 0.1987(3) 0.4834(4)
H91 H 0.861(1) 0.2226(3) 0.5303(3)
H92 H 0.6660(9) 0.2254(4) 0.5296(3)
H93 H 0.5169(11) 0.1931(3) 0.4617(4)
H94 H 0.5570(8) 0.1002(4) 0.3895(3)
H95 H 0.5854(7) 0.0615(4) 0.4617(3)
H96 H 0.4226(3) -0.0091(3) 0.4754(2)
H97 H 0.3777(2) -0.0696(2) 0.4184(3)
H98 H 0.4986(16) -0.0570(3) 0.3559(2)
H99 H 0.6799(12) 0.0215(3) 0.3431(2)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
O1 C5 1.405 1_555 1_555
O2 C1 1.526 1_555 1_555
O3 C7 1.455 1_555 1_555
O4 C9 1.650 1_555 1_555
O5 C2 1.436 1_555 1_555
O6 C21 1.205 1_555 1_555
O7 C4 1.501 1_555 1_555
O8 C28 1.192 1_555 1_555
O9 C10 1.420 1_555 1_555
O10 C30 1.251 1_555 1_555
O11 C13 1.638 1_555 1_555
O12 C32 1.247 1_555 1_555
O13 C33 1.443 1_555 1_555
O14 C41 1.305 1_555 1_555
N1 C34 1.500 1_555 1_555
C1 C2 1.705 1_555 1_555
C2 C3 1.562 1_555 1_555
C3 C4 1.715 1_555 1_555
C4 C5 1.619 1_555 1_555
C5 C6 1.516 1_555 1_555
C6 C7 1.683 1_555 1_555
C7 C8 1.713 1_555 1_555
C8 C3 1.753 1_555 1_555
C9 C8 1.631 1_555 1_555
C10 C9 1.880 1_555 1_555
C11 C10 1.628 1_555 1_555
C12 C11 1.296 1_555 1_555
C13 C12 1.528 1_555 1_555
C14 C1 1.560 1_555 1_555
C15 C1 1.614 1_555 1_555
C16 C15 1.556 1_555 1_555
C17 C15 1.585 1_555 1_555
C18 C12 1.404 1_555 1_555
C19 C8 1.564 1_555 1_555
C20 O1 1.470 1_555 1_555
C21 O5 1.388 1_555 1_555
C22 C21 1.679 1_555 1_555
C23 C22 1.451 1_555 1_555
C24 C23 1.218 1_555 1_555
C25 C24 1.352 1_555 1_555
C26 C25 1.493 1_555 1_555
C27 C22 1.481 1_555 1_555
C28 O7 1.305 1_555 1_555
C29 C28 1.545 1_555 1_555
C30 O9 1.270 1_555 1_555
C31 C30 1.347 1_555 1_555
C32 O11 1.503 1_555 1_555
C33 C32 1.500 1_555 1_555
C34 C33 1.524 1_555 1_555
C35 C34 1.545 1_555 1_555
C36 C35 1.531 1_555 1_555
C37 C36 1.513 1_555 1_555
C38 C37 1.536 1_555 1_555
C39 C38 1.521 1_555 1_555
C40 C35 1.586 1_555 1_555
C41 N1 1.343 1_555 1_555
C42 C41 1.243 1_555 1_555
C43 C42 1.390 1_555 1_555
C44 C43 1.389 1_555 1_555
C45 C44 1.389 1_555 1_555
C46 C45 1.388 1_555 1_555
C47 C42 1.390 1_555 1_555
H1 C6 1.078 1_555 1_555
H2 C6 0.990 1_555 1_555
H3 C14 1.062 1_555 1_555
H4 C14 1.059 1_555 1_555
H5 C16 0.986 1_555 1_555
H6 C16 0.997 1_555 1_555
H7 C16 0.970 1_555 1_555
H8 C17 0.982 1_555 1_555
H9 C17 0.923 1_555 1_555
H10 C17 0.972 1_555 1_555
H11 C19 1.010 1_555 1_555
H12 C19 1.046 1_555 1_555
H13 C19 1.039 1_555 1_555
H14 C18 0.920 1_555 1_555
H15 C18 0.964 1_555 1_555
H16 C18 0.935 1_555 1_555
H17 C20 0.902 1_555 1_555
H18 C20 0.963 1_555 1_555
H19 C29 0.959 1_555 1_555
H20 C29 0.960 1_555 1_555
H21 C29 0.961 1_555 1_555
H22 C31 0.924 1_555 1_555
H23 C31 0.973 1_555 1_555
H24 C31 0.983 1_555 1_555
H25 C2 1.050 1_555 1_555
H26 C3 0.970 1_555 1_555
H27 C5 0.990 1_555 1_555
H28 C7 0.994 1_555 1_555
H29 C10 0.981 1_555 1_555
H30 C13 0.958 1_555 1_555
H31 O2 0.835 1_555 1_555
H32 O3 0.920 1_555 1_555
H33 C23 0.919 1_555 1_555
H34 C24 0.862 1_555 1_555
H35 C25 1.037 1_555 1_555
H36 C26 0.948 1_555 1_555
H37 C27 0.899 1_555 1_555
H38 C33 0.927 1_555 1_555
H39 O13 0.829 1_555 1_555
H40 C34 0.986 1_555 1_555
H41 C36 1.155 1_555 1_555
H42 C37 1.011 1_555 1_555
H43 C38 1.028 1_555 1_555
H44 C39 1.136 1_555 1_555
H45 C40 0.935 1_555 1_555
H46 N1 0.979 1_555 1_555
H47 C43 0.933 1_555 1_555
H48 C44 0.931 1_555 1_555
H49 C45 0.931 1_555 1_555
H50 C46 0.929 1_555 1_555
H51 C47 0.933 1_555 1_555
O15 C52 1.510 1_555 1_555
O16 C48 1.407 1_555 1_555
O17 C54 1.426 1_555 1_555
O18 C56 1.098 1_555 1_555
O19 C49 1.602 1_555 1_555
O20 C68 1.287 1_555 1_555
O21 C51 1.446 1_555 1_555
O22 C75 1.174 1_555 1_555
O23 C57 1.496 1_555 1_555
O24 C77 1.234 1_555 1_555
O25 C60 1.371 1_555 1_555
O26 C79 1.259 1_555 1_555
O27 C80 1.387 1_555 1_555
O28 C88 1.199 1_555 1_555
N2 C81 1.502 1_555 1_555
C48 C49 1.715 1_555 1_555
C49 C50 1.622 1_555 1_555
C50 C51 1.548 1_555 1_555
C51 C52 1.487 1_555 1_555
C52 C53 1.701 1_555 1_555
C53 C54 1.663 1_555 1_555
C54 C55 1.612 1_555 1_555
C55 C50 1.559 1_555 1_555
C56 C55 1.634 1_555 1_555
C57 C56 1.746 1_555 1_555
C58 C57 1.575 1_555 1_555
C59 C58 1.391 1_555 1_555
C60 C59 1.527 1_555 1_555
C61 C48 1.598 1_555 1_555
C62 C48 1.770 1_555 1_555
C63 C62 1.605 1_555 1_555
C64 C62 1.518 1_555 1_555
C65 C59 1.362 1_555 1_555
C66 C55 1.646 1_555 1_555
C67 O15 1.341 1_555 1_555
C68 O19 1.524 1_555 1_555
C69 C68 1.415 1_555 1_555
C70 C69 1.389 1_555 1_555
C71 C70 1.389 1_555 1_555
C72 C71 1.391 1_555 1_555
C73 C72 1.393 1_555 1_555
C74 C69 1.402 1_555 1_555
C75 O21 1.362 1_555 1_555
C76 C75 1.748 1_555 1_555
C77 O23 1.394 1_555 1_555
C78 C77 1.702 1_555 1_555
C79 O25 1.521 1_555 1_555
C80 C79 1.727 1_555 1_555
C81 C80 1.577 1_555 1_555
C82 C81 1.494 1_555 1_555
C83 C82 1.430 1_555 1_555
C84 C83 1.595 1_555 1_555
C85 C84 1.325 1_555 1_555
C86 C85 1.212 1_555 1_555
C87 C82 1.446 1_555 1_555
C88 N2 1.288 1_555 1_555
C89 C88 1.505 1_555 1_555
C90 C89 1.488 1_555 1_555
C91 C90 1.569 1_555 1_555
C92 C91 1.615 1_555 1_555
C93 C92 1.387 1_555 1_555
C94 C89 1.482 1_555 1_555
H52 C49 1.049 1_555 1_555
H53 C50 0.988 1_555 1_555
H54 C53 0.996 1_555 1_555
H55 C53 1.041 1_555 1_555
H56 C54 1.039 1_555 1_555
H57 C57 0.994 1_555 1_555
H58 C60 0.947 1_555 1_555
H59 C61 0.936 1_555 1_555
H60 C61 0.924 1_555 1_555
H61 C63 1.033 1_555 1_555
H62 C63 0.980 1_555 1_555
H63 C63 0.983 1_555 1_555
H64 C64 1.004 1_555 1_555
H65 C64 1.007 1_555 1_555
H66 C64 1.053 1_555 1_555
H67 C65 0.941 1_555 1_555
H68 C65 0.988 1_555 1_555
H69 C65 0.968 1_555 1_555
H70 C66 1.001 1_555 1_555
H71 C66 1.012 1_555 1_555
H72 C66 1.019 1_555 1_555
H73 O16 0.840 1_555 1_555
H74 O17 0.857 1_555 1_555
H75 C70 0.933 1_555 1_555
H76 C71 0.928 1_555 1_555
H77 C72 0.927 1_555 1_555
H78 C73 0.931 1_555 1_555
H79 C74 0.930 1_555 1_555
H80 C76 1.026 1_555 1_555
H81 C76 0.963 1_555 1_555
H82 C76 1.062 1_555 1_555
H83 C78 1.045 1_555 1_555
H84 C78 0.981 1_555 1_555
H85 C78 0.982 1_555 1_555
H86 C80 1.000 1_555 1_555
H87 O27 0.821 1_555 1_555
H88 C81 1.028 1_555 1_555
H89 C83 1.055 1_555 1_555
H90 C84 0.977 1_555 1_555
H91 C85 0.917 1_555 1_555
H92 C86 1.000 1_555 1_555
H93 C87 1.044 1_555 1_555
H94 N2 0.846 1_555 1_555
H95 C90 0.957 1_555 1_555
H96 C91 0.967 1_555 1_555
H97 C92 1.126 1_555 1_555
H98 C93 0.964 1_555 1_555
H99 C94 1.016 1_555 1_555
C4 C20 1.634 1_555 1_555
C11 C15 1.459 1_555 1_555
C13 C14 1.636 1_555 1_555
C26 C27 1.228 1_555 1_555
C39 C40 1.428 1_555 1_555
C46 C47 1.389 1_555 1_555
C51 C67 1.347 1_555 1_555
C58 C62 1.554 1_555 1_555
C60 C61 1.405 1_555 1_555
C73 C74 1.388 1_555 1_555
C86 C87 1.534 1_555 1_555
C93 C94 1.699 1_555 1_555
#END

data_CSD_CIF_RIVNAL
_audit_creation_date 2001-11-22
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD RIVNAL
_database_code_depnum_ccdc_archive 'CCDC 162470'
_chemical_formula_sum 'C14.5 H11 Cl3 N2 O4.5 Ru1'
_chemical_formula_moiety
;
C14 H9 Cl3 N2 O4 Ru1,0.5(C1 H4 O1)
;
_journal_coden_Cambridge 186
_journal_year 2001
_journal_page_first 2649
_journal_name_full 'J.Chem.Soc.,Dalton Trans. '
loop_
_publ_author_name
"T.-J.J.Kinnunen"
"M.Haukka"
"M.Nousiainen"
"A.Patrikka"
"T.A.Pakkanen"
_chemical_name_systematic
;
Dicarbonyl-chloro-(4,4'-dichloro-2,2'-bipyridine-N,N')-(methoxycarbonyl)-ruthe
nium methanol solvate
;
_cell_volume    920.648
_exptl_crystal_colour 'yellow'
_exptl_crystal_density_diffrn 1.777
_exptl_crystal_description 'block'
_diffrn_ambient_temperature 120
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.0257
_refine_ls_wR_factor_gt 0.0257
_symmetry_cell_setting triclinic
_symmetry_space_group_name_H-M 'P -1'
_symmetry_Int_Tables_number 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,-z
_cell_length_a 9.8788(4)
_cell_length_b 9.9646(5)
_cell_length_c 10.6567(5)
_cell_angle_alpha 72.402(2)
_cell_angle_beta 74.689(3)
_cell_angle_gamma 69.284(2)
_cell_formula_units_Z 2
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
Cl 0.99
N 0.68
O 0.68
Ru 1.40
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C 0.4216(3) 0.6098(3) 0.8386(2)
C2 C 0.1678(3) 0.6396(3) 1.0009(3)
C3 C 0.2020(3) 0.8865(3) 0.7909(2)
C4 C 0.2556(4) 1.0677(3) 0.8507(3)
H1 H 0.28970 1.10870 0.75640
H2 H 0.31490 1.07770 0.90610
H3 H 0.15220 1.12140 0.87660
C5 C -0.1107(3) 0.7359(3) 0.8549(2)
H4 H -0.10550 0.70220 0.94750
C6 C -0.2467(3) 0.7851(3) 0.8174(3)
H5 H -0.33360 0.78540 0.88240
C7 C -0.2528(3) 0.8339(3) 0.6827(3)
C8 C -0.1246(3) 0.8302(3) 0.5886(3)
H6 H -0.12770 0.86200 0.49560
C9 C 0.0072(3) 0.7791(2) 0.6336(2)
C10 C 0.1508(3) 0.7648(2) 0.5425(2)
C11 C 0.1628(3) 0.8038(3) 0.4039(2)
H7 H 0.07790 0.84480 0.36320
C12 C 0.3025(3) 0.7810(3) 0.3275(2)
C13 C 0.4252(3) 0.7202(3) 0.3870(3)
H8 H 0.52130 0.70230 0.33500
C14 C 0.4037(3) 0.6860(3) 0.5251(2)
H9 H 0.48760 0.64550 0.56740
N1 N 0.0147(2) 0.7337(2) 0.76580(19)
N2 N 0.2701(2) 0.7074(2) 0.60223(19)
O1 O 0.5400(2) 0.5762(2) 0.8517(2)
O2 O 0.1317(2) 0.6246(2) 1.11355(18)
O3 O 0.1376(2) 0.98107(19) 0.7112(2)
O4 O 0.2707(2) 0.91252(19) 0.86987(19)
Cl1 Cl 0.23436(7) 0.41352(6) 0.81417(6)
Cl2 Cl 0.32186(9) 0.82836(8) 0.15504(6)
Cl3 Cl -0.41927(8) 0.89994(8) 0.62863(8)
Ru1 Ru 0.22625(2) 0.665543(18) 0.813422(17)
O5 O 0.2120(11) 0.4212(9) 0.4972(9)
C15 C 0.0512(13) 0.4345(12) 0.5874(12)
H10 H 0.02770 0.50760 0.64020
H11 H 0.04960 0.33860 0.64750
H12 H -0.02180 0.46560 0.52930
H13 H 0.24990 0.47220 0.53050
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
C1 O1 1.132 1_555 1_555
C2 O2 1.137 1_555 1_555
C3 O3 1.180 1_555 1_555
C4 H1 0.980 1_555 1_555
H2 C4 0.980 1_555 1_555
H3 C4 0.980 1_555 1_555
C5 H4 0.950 1_555 1_555
C6 C5 1.380 1_555 1_555
H5 C6 0.950 1_555 1_555
C7 C6 1.380 1_555 1_555
C8 C7 1.389 1_555 1_555
H6 C8 0.950 1_555 1_555
C9 C8 1.378 1_555 1_555
C10 C9 1.479 1_555 1_555
C11 C10 1.393 1_555 1_555
H7 C11 0.949 1_555 1_555
C12 C11 1.384 1_555 1_555
C13 C12 1.376 1_555 1_555
H8 C13 0.950 1_555 1_555
C14 C13 1.382 1_555 1_555
H9 C14 0.951 1_555 1_555
N1 C5 1.345 1_555 1_555
N2 C10 1.349 1_555 1_555
O4 C3 1.339 1_555 1_555
Cl1 Ru1 2.482 1_555 1_555
Cl2 C12 1.729 1_555 1_555
Cl3 C7 1.725 1_555 1_555
Ru1 C1 1.879 1_555 1_555
O5 C15 1.608 1_555 1_555
C15 H10 0.980 1_555 1_555
H11 C15 0.979 1_555 1_555
H12 C15 0.980 1_555 1_555
H13 O5 0.916 1_555 1_555
C2 Ru1 1.891 1_555 1_555
C3 Ru1 2.074 1_555 1_555
C4 O4 1.455 1_555 1_555
C9 N1 1.357 1_555 1_555
C14 N2 1.340 1_555 1_555
N1 Ru1 2.106 1_555 1_555
N2 Ru1 2.115 1_555 1_555
#END

data_CSD_CIF_ROMSES
_audit_creation_date 2009-03-24
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD ROMSES
_database_code_depnum_ccdc_archive 'CCDC 722815'
_chemical_formula_sum 'C14 H10 Fe1'
_chemical_formula_moiety
;
C14 H10 Fe1
;
_journal_coeditor_code "IUCr HG2474"
_journal_coden_Cambridge 1370
_journal_volume 65
_journal_year 2009
_journal_page_first m298
_journal_name_full 'Acta Crystallogr.,Sect.E:Struct.Rep.Online '
loop_
_publ_author_name
"V.N.Nemykin"
"J.D.Dorweiler"
"R.I.Subbotin"
_chemical_name_systematic
;
Ferrocenylbutadiyne
;
_chemical_melting_point 354
_cell_volume   1045.562
_exptl_crystal_colour 'brown'
_exptl_crystal_density_diffrn 1.487
_exptl_special_details
;
Melts with decomposition.

;
_exptl_crystal_description 'block'
_diffrn_ambient_temperature 298
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.0476
_refine_ls_wR_factor_gt 0.0476
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 21/c'
_symmetry_Int_Tables_number 14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,1/2+y,1/2-z
3 -x,-y,-z
4 x,-1/2-y,-1/2+z
_cell_length_a 7.9438(16)
_cell_length_b 10.332(2)
_cell_length_c 12.835(3)
_cell_angle_alpha 90
_cell_angle_beta 97.01(3)
_cell_angle_gamma 90
_cell_formula_units_Z 4
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
Fe 1.34
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Fe1 Fe 0.29866(5) 0.10003(4) 0.31022(3)
C1 C 0.1074(4) 0.0794(3) 0.4007(3)
C2 C 0.2591(4) 0.0175(3) 0.4488(3)
C3 C 0.3047(5) -0.0793(3) 0.3799(3)
C4 C 0.1850(6) -0.0782(3) 0.2897(3)
C5 C 0.0628(4) 0.0191(4) 0.3004(3)
C6 C 0.3496(7) 0.2904(4) 0.2979(5)
C7 C 0.4938(7) 0.2257(5) 0.3366(4)
C8 C 0.5285(7) 0.1368(5) 0.2642(8)
C9 C 0.4034(14) 0.1459(8) 0.1794(5)
C10 C 0.2955(7) 0.2426(7) 0.2031(5)
C11 C 0.0220(4) 0.1842(3) 0.4417(3)
C12 C -0.0531(4) 0.2707(4) 0.4767(3)
C13 C -0.1411(5) 0.3705(4) 0.5177(3)
C14 C -0.2128(5) 0.4495(4) 0.5504(4)
H1 H 0.31690 0.03770 0.51420
H2 H 0.39700 -0.13490 0.39260
H3 H 0.18710 -0.13230 0.23200
H4 H -0.02980 0.03940 0.25150
H5 H 0.29920 0.35610 0.33270
H6 H 0.55820 0.23870 0.40130
H7 H 0.61950 0.07960 0.26820
H8 H 0.39010 0.09720 0.11800
H9 H 0.20000 0.27220 0.16070
H10 H -0.26610 0.50840 0.57390
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Fe1 C1 2.033 1_555 1_555
C1 C2 1.436 1_555 1_555
C2 Fe1 2.031 1_555 1_555
C3 Fe1 2.055 1_555 1_555
C4 Fe1 2.054 1_555 1_555
C5 Fe1 2.042 1_555 1_555
C6 Fe1 2.018 1_555 1_555
C7 Fe1 2.019 1_555 1_555
C8 Fe1 2.022 1_555 1_555
C9 Fe1 2.019 1_555 1_555
C10 Fe1 2.013 1_555 1_555
C11 C1 1.413 1_555 1_555
C12 C11 1.192 1_555 1_555
C13 C12 1.385 1_555 1_555
C14 C13 1.107 1_555 1_555
H1 C2 0.930 1_555 1_555
H2 C3 0.930 1_555 1_555
H3 C4 0.930 1_555 1_555
H4 C5 0.931 1_555 1_555
H5 C6 0.930 1_555 1_555
H6 C7 0.930 1_555 1_555
H7 C8 0.930 1_555 1_555
H8 C9 0.930 1_555 1_555
H9 C10 0.930 1_555 1_555
H10 C14 0.820 1_555 1_555
C1 C5 1.435 1_555 1_555
C2 C3 1.411 1_555 1_555
C3 C4 1.406 1_555 1_555
C4 C5 1.416 1_555 1_555
C6 C7 1.366 1_555 1_555
C6 C10 1.335 1_555 1_555
C7 C8 1.359 1_555 1_555
C8 C9 1.385 1_555 1_555
C9 C10 1.374 1_555 1_555
#END

data_CSD_CIF_ROQDEG
_audit_creation_date 1998-01-27
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD ROQDEG
_chemical_formula_sum 'C16 H16 Cu2 N12 O4 S4'
_chemical_formula_moiety
;
C16 H16 Cu2 N12 O4 S4
;
_journal_coden_Cambridge 9
_journal_volume 36
_journal_year 1997
_journal_page_first 4988
_journal_name_full 'Inorg.Chem. '
loop_
_publ_author_name
"J.A.R.Navarro"
"M.A.Romero"
"J.M.Salas"
"M.Quiros"
"E.R.T.Tiekink"
_chemical_name_systematic
;
bis((μ₂-Thiocyanato)-(4H,7H-5-methyl-7-oxo(1,2,4)triazolo(1,5-a)pyrimidine)
-isothiocyanato-aqua-copper(ii))
;
_cell_volume    644.140
_exptl_crystal_colour 'black'
_exptl_crystal_density_diffrn 1.793
_exptl_crystal_description 'plate'
_diffrn_ambient_temperature ?
_diffrn_special_details
;
The study was carried out at room temperature,in the range 283-303K

;
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.0326
_refine_ls_wR_factor_gt 0.0326
_symmetry_cell_setting triclinic
_symmetry_space_group_name_H-M 'P -1'
_symmetry_Int_Tables_number 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,-z
_cell_length_a 8.408(2)
_cell_length_b 10.581(3)
_cell_length_c 7.927(2)
_cell_angle_alpha 89.45(2)
_cell_angle_beta 77.44(2)
_cell_angle_gamma 69.75(2)
_cell_formula_units_Z 1
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
Cu 1.52
N 0.68
O 0.68
S 1.02
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Cu1 Cu -0.31551(5) -0.38744(4) 0.25347(5)
S1 S -0.1912(1) -0.51553(9) 0.4744(1)
S2 S 0.2285(1) -0.36913(10) -0.0214(1)
O1 O -0.4322(3) -0.1679(2) 0.4302(3)
O2 O -0.7472(4) -0.0015(3) -0.2599(3)
N1 N -0.4575(4) -0.2187(3) -0.2059(3)
N2 N -0.4141(3) -0.2710(3) 0.0625(3)
N3 N -0.6614(3) -0.0854(3) 0.2189(3)
N4 N -0.5841(4) -0.1281(3) -0.0815(3)
N5 N -0.5418(3) -0.3997(3) 0.3496(4)
N6 N -0.0908(4) -0.3739(3) 0.1636(4)
C1 C -0.3606(5) -0.3002(3) -0.1131(4)
C2 C -0.5554(4) -0.1622(3) 0.0769(4)
C3 C -0.9099(5) 0.1098(4) 0.3657(5)
C4 C -0.8025(4) 0.0247(3) 0.2027(5)
C5 C -0.8369(4) 0.0539(3) 0.0440(5)
C6 C -0.7297(5) -0.0209(3) -0.1123(5)
C7 C -0.3487(4) -0.5647(3) 0.5784(4)
C8 C 0.0416(4) -0.3713(3) 0.0883(4)
H1 H -0.44820 -0.19150 0.55670
H2 H -0.25730 -0.37640 -0.16530
H3 H -0.36530 -0.12860 0.41880
H4 H -0.63450 -0.10740 0.32700
H5 H -0.83840 0.14700 0.41550
H6 H -1.00690 0.18280 0.33930
H7 H -0.95390 0.05450 0.44800
H8 H -0.94030 0.12990 0.03730
N5A N -0.4582(3) -0.6003(3) 0.6504(4)
Cu1A Cu -0.68449(5) -0.61256(4) 0.74653(5)
S1A S -0.8088(1) -0.48447(9) 0.5256(1)
C7A C -0.6513(4) -0.4353(3) 0.4216(4)
O1A O -0.5678(3) -0.8321(2) 0.5698(3)
H1A H -0.55180 -0.80850 0.44330
H3A H -0.63470 -0.87140 0.58120
N2A N -0.5859(3) -0.7290(3) 0.9375(3)
C1A C -0.6394(5) -0.6998(3) 1.1131(4)
N1A N -0.5425(4) -0.7813(3) 1.2059(3)
N4A N -0.4159(4) -0.8719(3) 1.0815(3)
C2A C -0.4446(4) -0.8378(3) 0.9231(4)
N3A N -0.3386(3) -0.9146(3) 0.7811(3)
C4A C -0.1975(4) -1.0247(3) 0.7973(5)
C3A C -0.0901(5) -1.1098(4) 0.6343(5)
H5A H -0.16160 -1.14700 0.58450
H6A H 0.00690 -1.18280 0.66070
H7A H -0.04610 -1.05450 0.55200
C5A C -0.1631(4) -1.0539(3) 0.9560(5)
C6A C -0.2703(5) -0.9791(3) 1.1123(5)
O2A O -0.2528(4) -0.9985(3) 1.2599(3)
H8A H -0.05970 -1.12990 0.96270
H4A H -0.36550 -0.89260 0.67300
H2A H -0.74270 -0.62360 1.16530
N6A N -0.9092(4) -0.6261(3) 0.8364(4)
C8A C -1.0416(4) -0.6287(3) 0.9117(4)
S2A S -1.2285(1) -0.63087(10) 1.0214(1)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Cu1 S1 2.401 1_555 1_555
S1 C7 1.643 1_555 1_555
S2 C8 1.630 1_555 1_555
O1 Cu1 2.492 1_555 1_555
O2 C6 1.217 1_555 1_555
N1 N4 1.371 1_555 1_555
N2 Cu1 2.074 1_555 1_555
N3 C2 1.342 1_555 1_555
N4 C2 1.352 1_555 1_555
N5 Cu1 1.938 1_555 1_555
N6 Cu1 1.923 1_555 1_555
C1 N1 1.308 1_555 1_555
C2 N2 1.322 1_555 1_555
C3 C4 1.499 1_555 1_555
C4 N3 1.374 1_555 1_555
C5 C4 1.360 1_555 1_555
C6 N4 1.417 1_555 1_555
C7 N5A 1.150 1_555 1_555
C8 N6 1.152 1_555 1_555
H1 O1 1.023 1_555 1_555
H2 C1 0.970 1_555 1_555
H3 O1 0.798 1_555 1_555
H4 N3 0.940 1_555 1_555
H5 C3 0.971 1_555 1_555
H6 C3 0.970 1_555 1_555
H7 C3 0.971 1_555 1_555
H8 C5 0.970 1_555 1_555
N5A Cu1A 1.938 1_555 1_555
Cu1A S1A 2.401 1_555 1_555
S1A C7A 1.643 1_555 1_555
C7A N5 1.150 1_555 1_555
O1A Cu1A 2.492 1_555 1_555
H1A O1A 1.023 1_555 1_555
H3A O1A 0.798 1_555 1_555
N2A Cu1A 2.074 1_555 1_555
C1A N2A 1.369 1_555 1_555
N1A C1A 1.308 1_555 1_555
N4A N1A 1.371 1_555 1_555
C2A N2A 1.322 1_555 1_555
N3A C2A 1.342 1_555 1_555
C4A N3A 1.374 1_555 1_555
C3A C4A 1.499 1_555 1_555
H5A C3A 0.971 1_555 1_555
H6A C3A 0.970 1_555 1_555
H7A C3A 0.971 1_555 1_555
C5A C4A 1.360 1_555 1_555
C6A N4A 1.417 1_555 1_555
O2A C6A 1.217 1_555 1_555
H8A C5A 0.970 1_555 1_555
H4A N3A 0.940 1_555 1_555
H2A C1A 0.970 1_555 1_555
N6A Cu1A 1.923 1_555 1_555
C8A N6A 1.152 1_555 1_555
S2A C8A 1.630 1_555 1_555
N2 C1 1.369 1_555 1_555
C5 C6 1.419 1_555 1_555
N4A C2A 1.352 1_555 1_555
C5A C6A 1.419 1_555 1_555
#END

data_CSD_CIF_RUBQIP
_audit_creation_date 2010-01-21
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD RUBQIP
_database_code_depnum_ccdc_archive 'CCDC 670376'
_chemical_formula_sum 'C35 H38 Cu3 N4 O15'
_chemical_formula_moiety
;
C34 H34 Cu3 N4 O14,C1 H4 O1
;
_journal_coden_Cambridge 580
_journal_volume 28
_journal_year 2009
_journal_page_first 1419
_journal_name_full 'Polyhedron '
loop_
_publ_author_name
"Wen-Kui Dong"
"Xue-Ni He"
"Hai-Bo Yan"
"Zhong-Wu Lv"
"Xiao Chen"
"Chun-Yu Zhao"
"Xiao-Lu Tang"
_chemical_name_systematic
;
bis(μ₂-6-Hydroxy-6'-oxy-2,2'-(ethylenedioxybis(nitrilomethylidyne))diphenol
ato)-bis(methanol)-tri-copper(ii) methanol solvate
;
_cell_volume   3981.650
_exptl_crystal_colour 'dark brown'
_exptl_crystal_density_diffrn 1.577
_exptl_crystal_description 'block'
_diffrn_ambient_temperature 298
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.0455
_refine_ls_wR_factor_gt 0.0455
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'C 2/c'
_symmetry_Int_Tables_number 15
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y,1/2-z
3 1/2+x,1/2+y,z
4 1/2-x,1/2+y,1/2-z
5 -x,-y,-z
6 x,-y,-1/2+z
7 -1/2-x,-1/2-y,-z
8 -1/2+x,-1/2-y,-1/2+z
_cell_length_a 23.863(2)
_cell_length_b 12.8048(11)
_cell_length_c 15.2474(15)
_cell_angle_alpha 90
_cell_angle_beta 121.283(2)
_cell_angle_gamma 90
_cell_formula_units_Z 4
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
Cu 1.42
N 0.68
O 0.68
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Cu1 Cu 0.47609(3) 0.74361(4) 0.95835(4)
Cu2 Cu 0.50000 0.70581(7) 0.75000
N1 N 0.5154(2) 0.6266(3) 1.0619(3)
N2 N 0.4521(2) 0.8302(3) 1.0400(3)
O1 O 0.4874(2) 0.5837(3) 1.1165(3)
O2 O 0.46848(19) 0.7961(3) 1.1396(3)
O3 O 0.51972(15) 0.6809(3) 0.8913(2)
O4 O 0.59254(16) 0.7115(3) 0.8122(3)
O5 O 0.44893(17) 0.8493(3) 0.8583(2)
O6 O 0.39176(19) 0.9446(3) 0.6781(3)
H1 H 0.40780 0.88620 0.69610
O7 O 0.37541(18) 0.6523(3) 0.8261(3)
H2 H 0.38840 0.67500 0.78950
O8 O 0.7397(7) 0.4042(12) 0.9018(11)
H3 H 0.70250 0.40080 0.85140
C1 C 0.4224(3) 0.6215(4) 1.0778(4)
H4 H 0.39670 0.56840 1.08660
H5 H 0.40180 0.63590 1.00500
C2 C 0.4233(3) 0.7193(4) 1.1329(4)
H6 H 0.37960 0.74940 1.09760
H7 H 0.43420 0.70100 1.20180
C3 C 0.5715(3) 0.5882(4) 1.0932(4)
H8 H 0.58810 0.54110 1.14750
C4 C 0.6114(2) 0.6125(4) 1.0501(4)
C5 C 0.5842(2) 0.6559(3) 0.9517(3)
C6 C 0.6230(2) 0.6728(4) 0.9083(4)
C7 C 0.6888(3) 0.6500(4) 0.9657(4)
H9 H 0.71540 0.66370 0.93920
C8 C 0.7160(3) 0.6064(5) 1.0637(4)
H10 H 0.76060 0.59080 1.10140
C9 C 0.6781(3) 0.5865(4) 1.1044(4)
H11 H 0.69660 0.55530 1.16860
C10 C 0.4346(2) 0.9279(4) 1.0257(4)
H12 H 0.43420 0.96340 1.07860
C11 C 0.4158(2) 0.9838(4) 0.9333(4)
C12 C 0.4205(2) 0.9393(4) 0.8533(4)
C13 C 0.3920(2) 0.9939(4) 0.7586(4)
C14 C 0.3645(3) 1.0904(4) 0.7482(4)
H13 H 0.34580 1.12500 0.68560
C15 C 0.3643(3) 1.1373(4) 0.8306(5)
H14 H 0.34750 1.20430 0.82360
C16 C 0.3885(3) 1.0855(4) 0.9209(5)
H15 H 0.38730 1.11670 0.97490
C17 C 0.3147(3) 0.6998(6) 0.7981(6)
H16 H 0.30340 0.68350 0.84850
H17 H 0.28120 0.67400 0.73240
H18 H 0.31840 0.77410 0.79460
C18 C 0.7403(9) 0.3626(16) 0.9852(12)
H19 H 0.77420 0.39530 1.04670
H20 H 0.74850 0.28880 0.98840
H21 H 0.69860 0.37440 0.97880
Cu1A Cu 0.52391(3) 0.74361(4) 0.54165(4)
N1A N 0.4846(2) 0.6266(3) 0.4381(3)
N2A N 0.5479(2) 0.8302(3) 0.4600(3)
O1A O 0.5126(2) 0.5837(3) 0.3835(3)
O2A O 0.53152(19) 0.7961(3) 0.3604(3)
O3A O 0.48028(15) 0.6809(3) 0.6087(2)
O4A O 0.40746(16) 0.7115(3) 0.6878(3)
O5A O 0.55107(17) 0.8493(3) 0.6417(2)
O6A O 0.60824(19) 0.9446(3) 0.8219(3)
H1A H 0.59220 0.88620 0.80390
O7A O 0.62459(18) 0.6523(3) 0.6739(3)
H2A H 0.61160 0.67500 0.71050
C1A C 0.5776(3) 0.6215(4) 0.4222(4)
H4A H 0.60330 0.56840 0.41340
H5A H 0.59820 0.63590 0.49500
C2A C 0.5767(3) 0.7193(4) 0.3671(4)
H6A H 0.62040 0.74940 0.40240
H7A H 0.56580 0.70100 0.29820
C3A C 0.4285(3) 0.5882(4) 0.4068(4)
H8A H 0.41190 0.54110 0.35250
C4A C 0.3886(2) 0.6125(4) 0.4499(4)
C5A C 0.4158(2) 0.6559(3) 0.5483(3)
C6A C 0.3770(2) 0.6728(4) 0.5917(4)
C7A C 0.3112(3) 0.6500(4) 0.5343(4)
H9A H 0.28460 0.66370 0.56080
C8A C 0.2840(3) 0.6064(5) 0.4363(4)
H10A H 0.23940 0.59080 0.39860
C9A C 0.3219(3) 0.5865(4) 0.3956(4)
H11A H 0.30340 0.55530 0.33140
C10A C 0.5654(2) 0.9279(4) 0.4743(4)
H12A H 0.56580 0.96340 0.42140
C11A C 0.5842(2) 0.9838(4) 0.5667(4)
C12A C 0.5795(2) 0.9393(4) 0.6467(4)
C13A C 0.6080(2) 0.9939(4) 0.7414(4)
C14A C 0.6355(3) 1.0904(4) 0.7518(4)
H13A H 0.65420 1.12500 0.81440
C15A C 0.6357(3) 1.1373(4) 0.6694(5)
H14A H 0.65250 1.20430 0.67640
C16A C 0.6115(3) 1.0855(4) 0.5791(5)
H15A H 0.61270 1.11670 0.52510
C17A C 0.6853(3) 0.6998(6) 0.7019(6)
H16A H 0.69660 0.68350 0.65150
H17A H 0.71880 0.67400 0.76760
H18A H 0.68160 0.77410 0.70540
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Cu1 N1 2.020 1_555 1_555
Cu2 O3 1.978 1_555 1_555
N1 O1 1.421 1_555 1_555
N2 Cu1 1.961 1_555 1_555
O1 C1 1.428 1_555 1_555
O2 N2 1.426 1_555 1_555
O3 Cu1 1.970 1_555 1_555
O4 Cu2 1.899 1_555 1_555
O5 Cu1 1.885 1_555 1_555
O6 H1 0.820 1_555 1_555
O7 Cu1 2.485 1_555 1_555
H2 O7 0.820 1_555 1_555
O8 H3 0.820 1_555 1_555
C1 H4 0.971 1_555 1_555
H5 C1 0.970 1_555 1_555
C2 O2 1.423 1_555 1_555
H6 C2 0.971 1_555 1_555
H7 C2 0.971 1_555 1_555
C3 N1 1.264 1_555 1_555
H8 C3 0.930 1_555 1_555
C4 C3 1.444 1_555 1_555
C5 O3 1.359 1_555 1_555
C6 O4 1.347 1_555 1_555
C7 C6 1.375 1_555 1_555
H9 C7 0.929 1_555 1_555
C8 C7 1.399 1_555 1_555
H10 C8 0.931 1_555 1_555
C9 C4 1.400 1_555 1_555
H11 C9 0.929 1_555 1_555
C10 N2 1.301 1_555 1_555
H12 C10 0.930 1_555 1_555
C11 C10 1.429 1_555 1_555
C12 O5 1.319 1_555 1_555
C13 O6 1.378 1_555 1_555
C14 C13 1.369 1_555 1_555
H13 C14 0.930 1_555 1_555
C15 C14 1.395 1_555 1_555
H14 C15 0.929 1_555 1_555
C16 C11 1.424 1_555 1_555
H15 C16 0.929 1_555 1_555
C17 O7 1.417 1_555 1_555
H16 C17 0.960 1_555 1_555
H17 C17 0.959 1_555 1_555
H18 C17 0.960 1_555 1_555
C18 O8 1.372 1_555 1_555
H19 C18 0.960 1_555 1_555
H20 C18 0.961 1_555 1_555
H21 C18 0.960 1_555 1_555
Cu1A N1A 2.020 1_555 1_555
N1A O1A 1.421 1_555 1_555
N2A Cu1A 1.961 1_555 1_555
O1A C1A 1.428 1_555 1_555
O2A N2A 1.426 1_555 1_555
O3A Cu2 1.978 1_555 1_555
O4A Cu2 1.899 1_555 1_555
O5A Cu1A 1.885 1_555 1_555
O6A H1A 0.820 1_555 1_555
O7A Cu1A 2.485 1_555 1_555
H2A O7A 0.820 1_555 1_555
C1A H4A 0.971 1_555 1_555
H5A C1A 0.970 1_555 1_555
C2A O2A 1.423 1_555 1_555
H6A C2A 0.971 1_555 1_555
H7A C2A 0.971 1_555 1_555
C3A N1A 1.264 1_555 1_555
H8A C3A 0.930 1_555 1_555
C4A C3A 1.444 1_555 1_555
C5A O3A 1.359 1_555 1_555
C6A O4A 1.347 1_555 1_555
C7A C6A 1.375 1_555 1_555
H9A C7A 0.929 1_555 1_555
C8A C7A 1.399 1_555 1_555
H10A C8A 0.931 1_555 1_555
C9A C4A 1.400 1_555 1_555
H11A C9A 0.929 1_555 1_555
C10A N2A 1.301 1_555 1_555
H12A C10A 0.930 1_555 1_555
C11A C10A 1.429 1_555 1_555
C12A O5A 1.319 1_555 1_555
C13A O6A 1.378 1_555 1_555
C14A C13A 1.369 1_555 1_555
H13A C14A 0.930 1_555 1_555
C15A C14A 1.395 1_555 1_555
H14A C15A 0.929 1_555 1_555
C16A C11A 1.424 1_555 1_555
H15A C16A 0.929 1_555 1_555
C17A O7A 1.417 1_555 1_555
H16A C17A 0.960 1_555 1_555
H17A C17A 0.959 1_555 1_555
H18A C17A 0.960 1_555 1_555
C1 C2 1.502 1_555 1_555
C4 C5 1.403 1_555 1_555
C5 C6 1.407 1_555 1_555
C8 C9 1.360 1_555 1_555
C11 C12 1.403 1_555 1_555
C12 C13 1.420 1_555 1_555
C15 C16 1.358 1_555 1_555
Cu1A O3A 1.970 1_555 1_555
C1A C2A 1.502 1_555 1_555
C4A C5A 1.403 1_555 1_555
C5A C6A 1.407 1_555 1_555
C8A C9A 1.360 1_555 1_555
C11A C12A 1.403 1_555 1_555
C12A C13A 1.420 1_555 1_555
C15A C16A 1.358 1_555 1_555
#END

data_CSD_CIF_RUFXIZ
_audit_creation_date 1998-02-12
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD RUFXIZ
_database_code_depnum_ccdc_journal 186/428
_chemical_formula_sum 'C11 H25 Cl2 N2 P1 Pt1'
_chemical_formula_moiety
;
C11 H25 Cl2 N2 P1 Pt1
;
_journal_coden_Cambridge 186
_journal_year 1997
_journal_page_first 1359
_journal_name_full 'J.Chem.Soc.,Dalton Trans. '
loop_
_publ_author_name
"B.Cetinkaya"
"E.Cetinkaya"
"P.B.Hitchcock"
"M.F.Lappert"
"I.Ozdemir"
_chemical_name_systematic
;
trans-Dichloro-(1-ethyl-2-imidazoline)-triethylphosphine-platinum(ii)
;
_chemical_melting_point 365.15
_cell_volume   3328.158
_exptl_crystal_colour 'yellow'
_exptl_crystal_density_diffrn 1.93
_exptl_special_details
;
Melting point range 365.15-366.15K

;
_diffrn_ambient_temperature ?
_diffrn_special_details
;
The study was carried out at room temperature,in the range 283-303K

;
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.026
_refine_ls_wR_factor_gt 0.026
_symmetry_cell_setting tetragonal
_symmetry_space_group_name_H-M 'I 4'
_symmetry_Int_Tables_number 79
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -y,x,z
3 -x,-y,z
4 y,-x,z
5 1/2+x,1/2+y,1/2+z
6 1/2-y,1/2+x,1/2+z
7 1/2-x,1/2-y,1/2+z
8 1/2+y,1/2-x,1/2+z
_cell_length_a 20.997(2)
_cell_length_b 20.997(2)
_cell_length_c 7.549(1)
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 8
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
Cl 0.99
N 0.68
P 1.05
Pt 1.50
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Pt1 Pt 0.24130(2) 0.02099(2) -0.03588(7)
Cl1 Cl 0.1879(2) 0.0274(2) 0.2269(6)
Cl2 Cl 0.2957(2) 0.0121(2) -0.2979(6)
P1 P 0.1727(2) 0.0911(2) -0.1495(6)
N1 N 0.3019(5) -0.0458(5) 0.0802(14)
N2 N 0.3541(6) -0.1006(6) 0.2863(18)
C1 C 0.3141(6) -0.0539(6) 0.2460(21)
C2 C 0.3798(8) -0.1286(8) 0.1206(27)
C3 C 0.3440(7) -0.0946(6) -0.0246(25)
C4 C 0.3817(8) -0.1101(7) 0.4549(25)
C5 C 0.4371(8) -0.0668(8) 0.5029(25)
C6 C 0.1951(7) 0.1267(7) -0.3602(23)
C7 C 0.1503(9) 0.1779(10) -0.4335(35)
C8 C 0.1548(7) 0.1589(7) -0.002(2)
C9 C 0.216(1) 0.1986(8) 0.0386(36)
C10 C 0.0945(7) 0.0545(7) -0.1824(24)
C11 C 0.0978(8) -0.0014(8) -0.3099(30)
H1 H 0.29300 -0.03000 0.32700
H2 H 0.37400 -0.17400 0.11200
H3 H 0.42500 -0.12000 0.10700
H4 H 0.37100 -0.07400 -0.10400
H5 H 0.31700 -0.12500 -0.08600
H6 H 0.39600 -0.15400 0.46300
H7 H 0.35000 -0.10400 0.54400
H8 H 0.45500 -0.07700 0.61900
H9 H 0.47300 -0.07300 0.42000
H10 H 0.42700 -0.02300 0.50200
H11 H 0.19700 0.09300 -0.44400
H12 H 0.23600 0.14500 -0.34500
H13 H 0.16400 0.19500 -0.54200
H14 H 0.10800 0.16100 -0.45000
H15 H 0.14600 0.21300 -0.35000
H16 H 0.13900 0.14300 0.10800
H17 H 0.12300 0.18500 -0.05500
H18 H 0.20600 0.23500 0.10800
H19 H 0.24800 0.17500 0.08500
H20 H 0.23200 0.21600 -0.07800
H21 H 0.06400 0.08600 -0.22300
H22 H 0.07800 0.03900 -0.06900
H23 H 0.05900 -0.02100 -0.33100
H24 H 0.11500 0.01500 -0.42400
H25 H 0.12900 -0.03200 -0.26900
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Pt1 Cl1 2.283 1_555 1_555
Cl2 Pt1 2.292 1_555 1_555
P1 Pt1 2.231 1_555 1_555
N1 Pt1 2.087 1_555 1_555
N2 C1 1.326 1_555 1_555
C1 N1 1.289 1_555 1_555
C2 N2 1.484 1_555 1_555
C3 N1 1.568 1_555 1_555
C4 N2 1.413 1_555 1_555
C5 C4 1.520 1_555 1_555
C6 P1 1.819 1_555 1_555
C7 C6 1.532 1_555 1_555
C8 P1 1.846 1_555 1_555
C9 C8 1.562 1_555 1_555
C10 P1 1.830 1_555 1_555
C11 C10 1.519 1_555 1_555
H1 C1 0.907 1_555 1_555
H2 C2 0.963 1_555 1_555
H3 C2 0.972 1_555 1_555
H4 C3 0.932 1_555 1_555
H5 C3 0.971 1_555 1_555
H6 C4 0.971 1_555 1_555
H7 C4 0.955 1_555 1_555
H8 C5 0.977 1_555 1_555
H9 C5 0.988 1_555 1_555
H10 C5 0.944 1_555 1_555
H11 C6 0.950 1_555 1_555
H12 C6 0.948 1_555 1_555
H13 C7 0.939 1_555 1_555
H14 C7 0.965 1_555 1_555
H15 C7 0.974 1_555 1_555
H16 C8 0.954 1_555 1_555
H17 C8 0.952 1_555 1_555
H18 C9 0.950 1_555 1_555
H19 C9 0.905 1_555 1_555
H20 C9 1.011 1_555 1_555
H21 C10 0.970 1_555 1_555
H22 C10 0.979 1_555 1_555
H23 C11 0.927 1_555 1_555
H24 C11 0.995 1_555 1_555
H25 C11 0.968 1_555 1_555
C2 C3 1.509 1_555 1_555
#END

data_CSD_CIF_RUNTID
_audit_creation_date 1998-03-04
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD RUNTID
_chemical_formula_sum 'C36 H122 N9 O56 V19'
_chemical_formula_moiety
;
9(C4 H12 N1 1+),O49 V19 9-,7(H2 O1)
;
_journal_coden_Cambridge 9
_journal_volume 36
_journal_year 1997
_journal_page_first 2030
_journal_name_full 'Inorg.Chem. '
loop_
_publ_author_name
"L.Suber"
"M.Bonamico"
"V.Fares"
_chemical_name_systematic
;
nonakis(n-Butylammonium) nonatetraconta-oxo-nonadeca-vanadium heptahydrate
;
_cell_volume   4347.803
_exptl_crystal_colour 'dark brown'
_exptl_crystal_density_diffrn 1.944
_exptl_crystal_description 'prismatic'
_diffrn_ambient_temperature ?
_diffrn_special_details
;
The study was carried out at room temperature,in the range 283-303K

;
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.0374
_refine_ls_wR_factor_gt 0.0374
_symmetry_cell_setting hexagonal
_symmetry_space_group_name_H-M 'P -3'
_symmetry_Int_Tables_number 147
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -y,x-y,z
3 -x+y,-x,z
4 -x,-y,-z
5 y,-x+y,-z
6 x-y,x,-z
_cell_length_a 19.113(5)
_cell_length_b 19.113(5)
_cell_length_c 13.743(5)
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_formula_units_Z 2
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
N 0.68
O 0.68
V 1.29
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
V1 V 0.7429(1) 0.2139(1) 0.8517(1)
V2 V 0.6003(1) 0.2228(1) 0.9640(1)
V3 V 0.8177(1) 0.2640(1) 0.6306(1)
V4 V 0.8509(1) 0.4507(1) 0.5515(1)
V5 V 0.7422(1) 0.2874(1) 0.4523(1)
V6 V 0.5334(1) 0.1237(1) 0.7787(1)
V7 V 0.66670 0.33330 0.7319(1)
O1 O 0.7625(2) 0.1618(2) 0.9263(3)
O2 O 0.5588(2) 0.1474(2) 1.0386(3)
O3 O 0.8592(2) 0.2192(2) 0.5804(3)
O4 O 0.9221(2) 0.5078(2) 0.4779(2)
O5 O 0.7712(2) 0.2585(2) 0.3595(2)
O6 O 0.4940(2) 0.0363(2) 0.8302(3)
O7 O 0.6352(2) 0.1771(2) 0.8559(2)
O8 O 0.7612(2) 0.1925(2) 0.7381(3)
O9 O 0.8117(2) 0.3212(2) 0.8701(2)
O10 O 0.7049(2) 0.2764(2) 1.0115(3)
O11 O 0.66670 0.33330 0.8589(4)
O12 O 0.8393(2) 0.3463(2) 0.5303(2)
O13 O 0.7125(2) 0.2139(2) 0.5578(2)
O14 O 0.4417(2) 0.1061(2) 0.7043(2)
O15 O 0.7588(2) 0.3908(2) 0.4382(3)
O16 O 0.5771(2) 0.1015(2) 0.6618(2)
O17 O 0.5882(2) 0.2440(2) 0.6924(2)
O18 O 1.33330 0.66670 0.7806(6)
O19 O 1.1505(3) 0.5753(3) 0.7583(3)
O20 O 1.1908(5) 0.4414(4) 0.8516(5)
N1 N 1.0507(3) 0.6114(3) 0.6373(3)
C1 C 1.03520 0.67340 0.68190
C2 C 0.99740 0.70460 0.60680
C3 C 0.98230 0.76840 0.65540
C4 C 0.94460 0.79970 0.58030
N2 N 1.0682(3) 0.4031(3) 0.7010(4)
C5 C 1.06470 0.33600 0.64180
C6 C 1.03610 0.25970 0.70460
C7 C 1.03330 0.19200 0.64100
C8 C 1.00470 0.11570 0.70380
N3 N 1.0113(5) 0.4202(7) 1.0134(6)
C9 C 0.97440 0.33390 1.04300
C10 C 0.98220 0.28360 0.96060
C11 C 0.94360 0.19500 0.99380
C12 C 0.95140 0.14470 0.91150
H1 H 1.07270 0.59370 0.68200
H2 H 1.00380 0.56960 0.61600
H3 H 1.08490 0.63340 0.58690
H4 H 1.08500 0.44720 0.66340
H5 H 1.01880 0.38800 0.72470
H6 H 1.10300 0.41450 0.75070
H7 H 1.08710 0.71950 0.70640
H8 H 0.99770 0.64930 0.73850
H9 H 0.94530 0.65880 0.58230
H10 H 1.03480 0.72910 0.55010
H11 H 1.03440 0.81420 0.67990
H12 H 0.94490 0.74390 0.71200
H13 H 0.93470 0.83960 0.61020
H14 H 0.98040 0.82390 0.52660
H15 H 0.89470 0.75540 0.55810
H16 H 1.11950 0.35300 0.61470
H17 H 1.02660 0.32380 0.58610
H18 H 0.98130 0.24230 0.73160
H19 H 1.07420 0.27160 0.76020
H20 H 1.08820 0.20950 0.61400
H21 H 0.99530 0.18010 0.58540
H22 H 1.00280 0.07320 0.66460
H23 H 1.04170 0.12740 0.75670
H24 H 0.95180 0.09900 0.72910
H25 H 0.91840 0.31280 1.05830
H26 H 1.00100 0.33000 1.10030
H27 H 1.03810 0.30420 0.94530
H28 H 0.95540 0.28700 0.90320
H29 H 0.88760 0.17430 1.00920
H30 H 0.97030 0.19160 1.05120
H31 H 0.92740 0.08940 0.93170
H32 H 0.92410 0.14800 0.85450
H33 H 1.00740 0.16540 0.89690
O9B O 0.5095(2) 0.1883(2) 0.8701(2)
V1B V 0.4710(1) 0.2571(1) 0.8517(1)
O1B O 0.3993(2) 0.2375(2) 0.9263(3)
O7B O 0.5419(2) 0.3648(2) 0.8559(2)
V2B V 0.6225(1) 0.3997(1) 0.9640(1)
O2B O 0.5886(2) 0.4412(2) 1.0386(3)
O9A O 0.6788(2) 0.4905(2) 0.8701(2)
V1A V 0.7861(1) 0.5290(1) 0.8517(1)
O1A O 0.8382(2) 0.6007(2) 0.9263(3)
O7A O 0.8229(2) 0.4581(2) 0.8559(2)
V2A V 0.7772(1) 0.3775(1) 0.9640(1)
O2A O 0.8526(2) 0.4114(2) 1.0386(3)
O13A O 0.7861(2) 0.4986(2) 0.5578(2)
V3A V 0.7360(1) 0.5537(1) 0.6306(1)
O3A O 0.7808(2) 0.6400(2) 0.5804(3)
O8A O 0.8075(2) 0.5687(2) 0.7381(3)
O12A O 0.6537(2) 0.4930(2) 0.5303(2)
V4A V 0.5493(1) 0.4002(1) 0.5515(1)
O4A O 0.4922(2) 0.4143(2) 0.4779(2)
O13B O 0.5014(2) 0.2875(2) 0.5578(2)
V3B V 0.4463(1) 0.1823(1) 0.6306(1)
O3B O 0.3600(2) 0.1408(2) 0.5804(3)
O8B O 0.4313(2) 0.2388(2) 0.7381(3)
O12B O 0.5070(2) 0.1607(2) 0.5303(2)
V4B V 0.5998(1) 0.1491(1) 0.5515(1)
O4B O 0.5857(2) 0.0779(2) 0.4779(2)
O14A O 0.8939(2) 0.3356(2) 0.7043(2)
V6A V 0.8763(1) 0.4097(1) 0.7787(1)
O6A O 0.9637(2) 0.4577(2) 0.8302(3)
O16A O 0.8985(2) 0.4756(2) 0.6618(2)
O15B O 0.6320(2) 0.2412(2) 0.4382(3)
O10A O 0.7236(2) 0.4285(2) 1.0115(3)
O10B O 0.5715(2) 0.2951(2) 1.0115(3)
O17A O 0.7560(2) 0.3442(2) 0.6924(2)
O17B O 0.6558(2) 0.4118(2) 0.6924(2)
V6B V 0.5903(1) 0.4666(1) 0.7787(1)
O6B O 0.5423(2) 0.5060(2) 0.8302(3)
O14B O 0.6644(2) 0.5583(2) 0.7043(2)
O16B O 0.5244(2) 0.4229(2) 0.6618(2)
O15A O 0.6092(2) 0.3680(2) 0.4382(3)
V5A V 0.7126(1) 0.4548(1) 0.4523(1)
O5A O 0.7415(2) 0.5127(2) 0.3595(2)
V5B V 0.5452(1) 0.2578(1) 0.4523(1)
O5B O 0.4873(2) 0.2288(2) 0.3595(2)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
V1 O1 1.599 1_555 1_555
V2 O2 1.617 1_555 1_555
V3 O3 1.587 1_555 1_555
V4 O4 1.607 1_555 1_555
V5 O5 1.595 1_555 1_555
V6 O6 1.613 1_555 1_555
V7 O11 1.745 1_555 1_555
O7 V1 1.813 1_555 1_555
O8 V1 1.694 1_555 1_555
O9 V1 1.817 1_555 1_555
O10 V2 1.851 1_555 1_555
O11 V2 2.340 1_555 1_555
O12 V3 1.974 1_555 1_555
O13 V3 2.009 1_555 1_555
O14 V6 1.908 1_555 1_555
O15 V4 2.195 1_555 1_555
O16 V6 1.953 1_555 1_555
O17 V6 2.320 1_555 1_555
N1 C1 1.490 1_555 1_555
C1 C2 1.541 1_555 1_555
C2 C3 1.539 1_555 1_555
C3 C4 1.541 1_555 1_555
C4 H13 0.965 1_555 1_555
N2 C5 1.492 1_555 1_555
C5 C6 1.541 1_555 1_555
C6 C7 1.540 1_555 1_555
C7 C8 1.541 1_555 1_555
C8 H22 0.960 1_555 1_555
N3 C9 1.490 1_555 1_555
C9 C10 1.540 1_555 1_555
C10 C11 1.540 1_555 1_555
C11 C12 1.539 1_555 1_555
C12 H31 0.959 1_555 1_555
H1 N1 0.900 1_555 1_555
H2 N1 0.901 1_555 1_555
H3 N1 0.899 1_555 1_555
H4 N2 0.900 1_555 1_555
H5 N2 0.899 1_555 1_555
H6 N2 0.901 1_555 1_555
H7 C1 1.000 1_555 1_555
H8 C1 1.000 1_555 1_555
H9 C2 1.000 1_555 1_555
H10 C2 1.001 1_555 1_555
H11 C3 1.000 1_555 1_555
H12 C3 1.000 1_555 1_555
H14 C4 0.954 1_555 1_555
H15 C4 0.955 1_555 1_555
H16 C5 1.000 1_555 1_555
H17 C5 1.000 1_555 1_555
H18 C6 0.998 1_555 1_555
H19 C6 1.000 1_555 1_555
H20 C7 1.000 1_555 1_555
H21 C7 0.999 1_555 1_555
H23 C8 0.959 1_555 1_555
H24 C8 0.960 1_555 1_555
H25 C9 0.960 1_555 1_555
H26 C9 0.960 1_555 1_555
H27 C10 0.959 1_555 1_555
H28 C10 0.960 1_555 1_555
H29 C11 0.961 1_555 1_555
H30 C11 0.959 1_555 1_555
H32 C12 0.961 1_555 1_555
H33 C12 0.959 1_555 1_555
O9B V2 1.992 1_555 1_555
V1B O9B 1.817 1_555 1_555
O1B V1B 1.599 1_555 1_555
O7B V1B 1.813 1_555 1_555
V2B O11 2.342 1_555 1_555
O2B V2B 1.617 1_555 1_555
O9A V2B 1.992 1_555 1_555
V1A O9A 1.817 1_555 1_555
O1A V1A 1.599 1_555 1_555
O7A V1A 1.813 1_555 1_555
V2A O9 1.992 1_555 1_555
O2A V2A 1.617 1_555 1_555
O13A V4 1.874 1_555 1_555
V3A O13A 2.009 1_555 1_555
O3A V3A 1.587 1_555 1_555
O8A V1A 1.694 1_555 1_555
O12A V3A 1.974 1_555 1_555
V4A O12A 1.917 1_555 1_555
O4A V4A 1.607 1_555 1_555
O13B V4A 1.874 1_555 1_555
V3B O14 1.740 1_555 1_555
O3B V3B 1.587 1_555 1_555
O8B V1B 1.694 1_555 1_555
O12B V3B 1.974 1_555 1_555
V4B O13 1.874 1_555 1_555
O4B V4B 1.607 1_555 1_555
O14A V3 1.740 1_555 1_555
V6A O9 1.968 1_555 1_555
O6A V6A 1.613 1_555 1_555
O16A V4 1.709 1_555 1_555
O15B V5 1.842 1_555 1_555
O10A V2B 1.844 1_555 1_555
O10B V2 1.844 1_555 1_555
O17A V7 1.702 1_555 1_555
O17B V7 1.703 1_555 1_555
V6B O7B 1.992 1_555 1_555
O6B V6B 1.613 1_555 1_555
O14B V3A 1.740 1_555 1_555
O16B V4A 1.709 1_555 1_555
O15A V4A 2.195 1_555 1_555
V5A O15 1.842 1_555 1_555
O5A V5A 1.595 1_555 1_555
V5B O13B 1.897 1_555 1_555
O5B V5B 1.595 1_555 1_555
V2 O7 1.999 1_555 1_555
V3 O8 1.934 1_555 1_555
V4 O12 1.917 1_555 1_555
V5 O15 1.848 1_555 1_555
V5 O12 1.942 1_555 1_555
V5 O13 1.897 1_555 1_555
V6 O7 1.992 1_555 1_555
V6 O9B 1.968 1_555 1_555
V7 O17 1.702 1_555 1_555
O10 V2A 1.844 1_555 1_555
O11 V2A 2.340 1_555 1_555
O16 V4B 1.709 1_555 1_555
O7B V2B 1.999 1_555 1_555
V2B O10B 1.851 1_555 1_555
O9A V6B 1.968 1_555 1_555
O7A V2A 1.999 1_555 1_555
O7A V6A 1.992 1_555 1_555
V2A O10A 1.851 1_555 1_555
O13A V5A 1.897 1_555 1_555
V3A O8A 1.934 1_555 1_555
O12A V5A 1.942 1_555 1_555
O13B V3B 2.009 1_555 1_555
V3B O8B 1.934 1_555 1_555
O12B V4B 1.917 1_555 1_555
O12B V5B 1.942 1_555 1_555
V4B O15B 2.195 1_555 1_555
O14A V6A 1.908 1_555 1_555
V6A O16A 1.953 1_555 1_555
V6A O17A 2.320 1_555 1_555
O15B V5B 1.848 1_555 1_555
O17B V6B 2.320 1_555 1_555
V6B O14B 1.908 1_555 1_555
V6B O16B 1.953 1_555 1_555
O15A V5A 1.848 1_555 1_555
O15A V5B 1.842 1_555 1_555
#END

data_CSD_CIF_RUXPAB
_audit_creation_date 2003-07-18
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD RUXPAB
_database_code_depnum_ccdc_archive 'CCDC 193195'
_chemical_formula_sum 'C44 H66 Co2 O8 S8'
_chemical_formula_moiety
;
C44 H66 Co2 O8 S8
;
_journal_coden_Cambridge 1290
_journal_year 2003
_journal_page_first 1099
_journal_name_full 'Eur.J.Inorg.Chem. '
loop_
_publ_author_name
"C.Benisch"
"D.B.Werz"
"R.Gleiter"
"F.Rominger"
"T.Oeser"
_chemical_name_systematic
;
syn-(μ₂-η⁴,η⁴-1,1':2,2'-bis(1,6-Dithiahexano)-3,3',4,4'-tetrakis(t-bu
tylsulfonyl)-bis(cyclobutadiene))-bis(η⁵-methyl-cyclopentadienyl)-di-cobalt
(i)
;
_chemical_melting_point 539.15
_cell_volume   9952.177
_exptl_crystal_colour 'yellow'
_exptl_crystal_density_diffrn 1.465
_exptl_crystal_description 'polyhedron'
_diffrn_ambient_temperature 200
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.0448
_refine_ls_wR_factor_gt 0.0448
_symmetry_cell_setting tetragonal
_symmetry_space_group_name_H-M 'P 42/n'
_symmetry_Int_Tables_number 86
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -y,1/2+x,1/2+z
3 1/2+y,-x,1/2+z
4 1/2+x,1/2+y,-z
5 -x,-y,-z
6 y,-1/2-x,-1/2-z
7 -1/2-y,x,-1/2-z
8 -1/2-x,-1/2-y,z
_cell_length_a 31.6670(3)
_cell_length_b 31.6670(3)
_cell_length_c 9.9244(1)
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 8
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
Co 1.33
O 0.68
S 1.02
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Co1 Co 0.90017(2) 0.91349(2) 0.01369(6)
Co2 Co 0.67035(2) 1.14043(2) 0.05371(6)
S1 S 0.86746(4) 0.82005(4) 0.08696(12)
S2 S 0.79581(5) 0.91074(5) 0.10533(19)
S3 S 0.84547(5) 0.96702(4) -0.20928(15)
S4 S 0.91961(4) 0.86475(4) -0.26363(11)
S5 S 0.58348(4) 1.09670(4) 0.14476(13)
S6 S 0.68518(4) 1.03880(4) 0.15702(16)
S7 S 0.72819(4) 1.09107(5) -0.17083(14)
S8 S 0.61464(5) 1.14794(4) -0.21697(14)
C1 C 0.86448(14) 0.86481(14) -0.0180(4)
C2 C 0.83825(15) 0.90232(15) -0.0033(5)
C3 C 0.85521(15) 0.92008(14) -0.1244(5)
C4 C 0.88226(14) 0.88230(13) -0.1447(4)
C5 C 0.62658(13) 1.09732(14) 0.0317(5)
C6 C 0.66782(15) 1.07733(14) 0.0466(5)
C7 C 0.68115(14) 1.09536(14) -0.0802(5)
C8 C 0.64002(15) 1.11556(14) -0.0979(5)
C9 C 0.72673(19) 1.03572(19) -0.2203(6)
H1 H 0.72520 1.01740 -0.13950
H2 H 0.70170 1.03010 -0.27720
C10 C 0.7666(2) 1.0270(2) -0.2980(9)
H3 H 0.79110 1.03390 -0.24000
H4 H 0.76760 1.04610 -0.37690
C11 C 0.7713(2) 0.9818(2) -0.3473(9)
H5 H 0.74260 0.97050 -0.36410
H6 H 0.78600 0.98260 -0.43520
C12 C 0.7912(3) 0.9548(2) -0.2703(10)
H7 H 0.79260 0.92770 -0.31970
H8 H 0.77330 0.95000 -0.18990
C13 C 0.74110(15) 1.05012(17) 0.1759(5)
H9 H 0.75590 1.04590 0.08900
H10 H 0.74520 1.07980 0.20450
C14 C 0.75863(16) 1.02055(16) 0.2808(5)
H11 H 0.78740 1.03020 0.30510
H12 H 0.74090 1.02270 0.36270
C15 C 0.76096(16) 0.97514(16) 0.2401(5)
H13 H 0.73280 0.96590 0.20810
H14 H 0.76840 0.95790 0.31980
C16 C 0.7937(2) 0.96736(17) 0.1285(7)
H15 H 0.82170 0.97840 0.15560
H16 H 0.78500 0.98150 0.04390
C17 C 0.83095(18) 0.78143(15) 0.0193(5)
C18 C 0.82232(19) 0.74993(17) 0.1295(5)
H17 H 0.80340 0.72790 0.09550
H18 H 0.80900 0.76430 0.20590
H19 H 0.84900 0.73710 0.15870
C19 C 0.8530(2) 0.75945(18) -0.0980(6)
H20 H 0.87570 0.74140 -0.06340
H21 H 0.86490 0.78070 -0.15890
H22 H 0.83250 0.74210 -0.14710
C20 C 0.79044(19) 0.80377(17) -0.0263(7)
H23 H 0.76920 0.78260 -0.05150
H24 H 0.79660 0.82180 -0.10420
H25 H 0.77950 0.82120 0.04750
C21 C 0.89330(16) 0.85454(15) -0.4242(5)
C22 C 0.85586(18) 0.8260(2) -0.4037(5)
H26 H 0.84330 0.81910 -0.49130
H27 H 0.83490 0.84030 -0.34740
H28 H 0.86500 0.80000 -0.35910
C23 C 0.8791(2) 0.8964(2) -0.4850(6)
H29 H 0.86470 0.89110 -0.57080
H30 H 0.90370 0.91440 -0.50050
H31 H 0.85960 0.91050 -0.42270
C24 C 0.92713(19) 0.83296(19) -0.5099(6)
H32 H 0.93570 0.80650 -0.46680
H33 H 0.95170 0.85160 -0.51810
H34 H 0.91570 0.82700 -0.59970
C25 C 0.60877(17) 1.11886(17) -0.3758(5)
C26 C 0.65244(18) 1.1124(2) -0.4389(6)
H35 H 0.66900 1.09310 -0.38270
H36 H 0.66700 1.13960 -0.44510
H37 H 0.64930 1.10040 -0.52930
C27 C 0.5810(2) 1.1470(2) -0.4645(6)
H38 H 0.57390 1.13200 -0.54770
H39 H 0.59630 1.17300 -0.48660
H40 H 0.55500 1.15410 -0.41590
C28 C 0.58803(19) 1.07692(18) -0.3468(6)
H41 H 0.56200 1.08160 -0.29560
H42 H 0.60730 1.05930 -0.29400
H43 H 0.58130 1.06270 -0.43190
C29 C 0.54789(15) 1.05554(16) 0.0862(5)
C30 C 0.52082(17) 1.04446(19) 0.2095(6)
H44 H 0.50580 1.06970 0.24030
H45 H 0.53910 1.03400 0.28190
H46 H 0.50030 1.02260 0.18490
C31 C 0.52039(17) 1.07435(19) -0.0241(6)
H47 H 0.53840 1.08660 -0.09430
H48 H 0.50240 1.09640 0.01440
H49 H 0.50270 1.05220 -0.06340
C32 C 0.57482(18) 1.01803(16) 0.0401(6)
H50 H 0.55640 0.99400 0.01950
H51 H 0.59450 1.01020 0.11200
H52 H 0.59070 1.02590 -0.04080
C33 C 0.95752(18) 0.94297(19) -0.0031(6)
H53 H 0.97200 0.94910 -0.08460
C34 C 0.9286(2) 0.96927(19) 0.0607(6)
H54 H 0.91970 0.99610 0.02920
C35 C 0.9148(2) 0.9495(2) 0.1799(6)
H55 H 0.89540 0.96100 0.24320
C36 C 0.93440(19) 0.9104(2) 0.1887(5)
H56 H 0.93040 0.89030 0.25860
C37 C 0.96187(16) 0.90535(19) 0.0736(5)
C38 C 0.98989(19) 0.8675(2) 0.0469(7)
H57 H 0.99360 0.86390 -0.05050
H58 H 0.97670 0.84210 0.08450
H59 H 1.01750 0.87190 0.08930
C39 C 0.6620(3) 1.20307(19) 0.0784(8)
H60 H 0.64080 1.21950 0.03530
C40 C 0.6583(2) 1.1819(2) 0.2025(7)
H61 H 0.63390 1.18070 0.25790
C41 C 0.6955(3) 1.1637(2) 0.2279(8)
H62 H 0.70220 1.14820 0.30690
C42 C 0.7222(3) 1.1708(3) 0.1251(13)
H63 H 0.75020 1.16030 0.11900
C43 C 0.7028(4) 1.1952(3) 0.0312(10)
C44 C 0.7342(6) 1.2047(5) -0.0695(19)
H64 H 0.74160 1.23470 -0.06470
H65 H 0.72280 1.19820 -0.15900
H66 H 0.75940 1.18750 -0.05310
O1 O 0.90874(11) 0.80250(11) 0.0851(4)
O2 O 0.85056(11) 0.83383(11) 0.2152(3)
O3 O 0.94906(12) 0.89776(13) -0.2882(3)
O4 O 0.93495(11) 0.82491(11) -0.2125(3)
O5 O 0.60128(11) 1.08244(11) 0.2700(3)
O6 O 0.56160(11) 1.1364(1) 0.1422(4)
O7 O 0.57305(12) 1.15500(12) -0.1643(4)
O8 O 0.64106(16) 1.18359(13) -0.2465(4)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Co1 C1 1.937 1_555 1_555
Co2 C5 1.958 1_555 1_555
S1 C1 1.762 1_555 1_555
S2 C2 1.743 1_555 1_555
S3 C3 1.736 1_555 1_555
S4 C4 1.761 1_555 1_555
S5 C5 1.767 1_555 1_555
S6 C6 1.730 1_555 1_555
S7 C7 1.745 1_555 1_555
S8 C8 1.759 1_555 1_555
C1 C2 1.457 1_555 1_555
C2 Co1 2.000 1_555 1_555
C3 Co1 1.987 1_555 1_555
C4 Co1 1.941 1_555 1_555
C5 C6 1.459 1_555 1_555
C6 Co2 2.001 1_555 1_555
C7 Co2 1.980 1_555 1_555
C8 Co2 1.951 1_555 1_555
C9 S7 1.821 1_555 1_555
H1 C9 0.991 1_555 1_555
H2 C9 0.989 1_555 1_555
C10 C9 1.505 1_555 1_555
H3 C10 0.990 1_555 1_555
H4 C10 0.990 1_555 1_555
C11 C10 1.520 1_555 1_555
H5 C11 0.991 1_555 1_555
H6 C11 0.989 1_555 1_555
C12 S3 1.863 1_555 1_555
H7 C12 0.989 1_555 1_555
H8 C12 0.991 1_555 1_555
C13 S6 1.816 1_555 1_555
H9 C13 0.991 1_555 1_555
H10 C13 0.990 1_555 1_555
C14 C13 1.506 1_555 1_555
H11 C14 0.991 1_555 1_555
H12 C14 0.990 1_555 1_555
C15 C14 1.495 1_555 1_555
H13 C15 0.991 1_555 1_555
H14 C15 0.990 1_555 1_555
C16 S2 1.809 1_555 1_555
H15 C16 0.990 1_555 1_555
H16 C16 0.991 1_555 1_555
C17 S1 1.812 1_555 1_555
C18 C17 1.505 1_555 1_555
H17 C18 0.980 1_555 1_555
H18 C18 0.980 1_555 1_555
H19 C18 0.981 1_555 1_555
C19 C17 1.526 1_555 1_555
H20 C19 0.980 1_555 1_555
H21 C19 0.980 1_555 1_555
H22 C19 0.980 1_555 1_555
C20 C17 1.533 1_555 1_555
H23 C20 0.982 1_555 1_555
H24 C20 0.981 1_555 1_555
H25 C20 0.980 1_555 1_555
C21 S4 1.827 1_555 1_555
C22 C21 1.505 1_555 1_555
H26 C22 0.981 1_555 1_555
H27 C22 0.979 1_555 1_555
H28 C22 0.979 1_555 1_555
C23 C21 1.524 1_555 1_555
H29 C23 0.980 1_555 1_555
H30 C23 0.977 1_555 1_555
H31 C23 0.981 1_555 1_555
C24 C21 1.529 1_555 1_555
H32 C24 0.979 1_555 1_555
H33 C24 0.980 1_555 1_555
H34 C24 0.980 1_555 1_555
C25 S8 1.835 1_555 1_555
C26 C25 1.532 1_555 1_555
H35 C26 0.980 1_555 1_555
H36 C26 0.979 1_555 1_555
H37 C26 0.979 1_555 1_555
C27 C25 1.530 1_555 1_555
H38 C27 0.979 1_555 1_555
H39 C27 0.980 1_555 1_555
H40 C27 0.980 1_555 1_555
C28 C25 1.509 1_555 1_555
H41 C28 0.980 1_555 1_555
H42 C28 0.979 1_555 1_555
H43 C28 0.981 1_555 1_555
C29 S5 1.818 1_555 1_555
C30 C29 1.535 1_555 1_555
H44 C30 0.979 1_555 1_555
H45 C30 0.980 1_555 1_555
H46 C30 0.980 1_555 1_555
C31 C29 1.520 1_555 1_555
H47 C31 0.980 1_555 1_555
H48 C31 0.979 1_555 1_555
H49 C31 0.979 1_555 1_555
C32 C29 1.532 1_555 1_555
H50 C32 0.980 1_555 1_555
H51 C32 0.979 1_555 1_555
H52 C32 0.980 1_555 1_555
C33 Co1 2.049 1_555 1_555
H53 C33 0.950 1_555 1_555
C34 Co1 2.037 1_555 1_555
H54 C34 0.948 1_555 1_555
C35 Co1 2.058 1_555 1_555
H55 C35 0.951 1_555 1_555
C36 Co1 2.050 1_555 1_555
H56 C36 0.950 1_555 1_555
C37 Co1 2.059 1_555 1_555
C38 C37 1.515 1_555 1_555
H57 C38 0.980 1_555 1_555
H58 C38 0.980 1_555 1_555
H59 C38 0.980 1_555 1_555
C39 Co2 2.016 1_555 1_555
H60 C39 0.951 1_555 1_555
C40 Co2 2.013 1_555 1_555
H61 C40 0.949 1_555 1_555
C41 Co2 2.041 1_555 1_555
H62 C41 0.949 1_555 1_555
C42 Co2 2.030 1_555 1_555
H63 C42 0.949 1_555 1_555
C43 Co2 2.028 1_555 1_555
C44 C43 1.442 1_555 1_555
H64 C44 0.980 1_555 1_555
H65 C44 0.981 1_555 1_555
H66 C44 0.980 1_555 1_555
O1 S1 1.421 1_555 1_555
O2 S1 1.448 1_555 1_555
O3 S4 1.422 1_555 1_555
O4 S4 1.444 1_555 1_555
O5 S5 1.438 1_555 1_555
O6 S5 1.436 1_555 1_555
O7 S8 1.434 1_555 1_555
O8 S8 1.435 1_555 1_555
C1 C4 1.485 1_555 1_555
C2 C3 1.431 1_555 1_555
C3 C4 1.485 1_555 1_555
C5 C8 1.473 1_555 1_555
C6 C7 1.445 1_555 1_555
C7 C8 1.462 1_555 1_555
C11 C12 1.308 1_555 1_555
C15 C16 1.537 1_555 1_555
C33 C34 1.390 1_555 1_555
C33 C37 1.420 1_555 1_555
C34 C35 1.408 1_555 1_555
C35 C36 1.388 1_555 1_555
C36 C37 1.445 1_555 1_555
C39 C40 1.407 1_555 1_555
C39 C43 1.397 1_555 1_555
C40 C41 1.335 1_555 1_555
C41 C42 1.344 1_555 1_555
C42 C43 1.358 1_555 1_555
#END

data_CSD_CIF_RUYREJ
_audit_creation_date 2011-02-02
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD RUYREJ
_database_code_depnum_ccdc_archive 'CCDC 745699'
_chemical_formula_sum 'C42 H76 Li2 N4 Si2'
_chemical_formula_moiety
;
C36 H62 Li2 N4 Si2,C6 H14
;
_journal_coden_Cambridge 1220
_journal_volume 16
_journal_year 2010
_journal_page_first 4048
_journal_name_full 'Chem.-Eur.J. '
loop_
_publ_author_name
"C.Daschlein"
"V.H.Gessner"
"C.Strohmann"
_chemical_name_systematic
;
(R,R,SSi)-bis(μ₂-((((2-(dimethylamino)cyclohexyl)(methyl)amino)methyl)(me
thyl)phenylsilyl)methyl)-di-lithium n-hexane solvate
;
_cell_volume   2275.979
_exptl_crystal_density_diffrn 1.032
_diffrn_ambient_temperature 173
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.0496
_refine_ls_wR_factor_gt 0.0496
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'C 2'
_symmetry_Int_Tables_number 5
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y,-z
3 1/2+x,1/2+y,z
4 1/2-x,1/2+y,-z
_cell_length_a 21.954(7)
_cell_length_b 11.351(4)
_cell_length_c 9.240(3)
_cell_angle_alpha 90
_cell_angle_beta 98.722(6)
_cell_angle_gamma 90
_cell_formula_units_Z 2
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
Li 1.28
N 0.68
Si 1.20
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C 0.38002(19) 0.0752(3) 0.6077(4)
H1 H 0.35420 0.02180 0.65540
H2 H 0.41790 0.03450 0.59280
H3 H 0.35760 0.10010 0.51270
C2 C 0.42267(17) 0.1397(3) 0.8477(4)
H4 H 0.43940 0.20800 0.90530
H5 H 0.45580 0.08320 0.84040
H6 H 0.39090 0.10210 0.89570
C3 C 0.34151(19) 0.2569(3) 0.7078(3)
H7 H 0.35190 0.30580 0.79820
C4 C 0.28200(19) 0.1917(3) 0.7218(3)
H8 H 0.28870 0.14110 0.81010
H9 H 0.27090 0.13990 0.63560
C5 C 0.22885(19) 0.2761(4) 0.7329(4)
H10 H 0.19080 0.23080 0.73940
H11 H 0.23840 0.32480 0.82230
C6 C 0.21916(19) 0.3535(5) 0.6009(4)
H12 H 0.18480 0.40860 0.60820
H13 H 0.20760 0.30460 0.51230
C7 C 0.2766(2) 0.4229(4) 0.5865(4)
H14 H 0.28620 0.47630 0.67160
H15 H 0.26890 0.47200 0.49700
C8 C 0.33230(17) 0.3425(3) 0.5781(3)
H16 H 0.32180 0.29350 0.48780
C9 C 0.40761(17) 0.4934(3) 0.6780(4)
H17 H 0.44780 0.52710 0.66720
H18 H 0.41020 0.45560 0.77410
H19 H 0.37660 0.55620 0.66970
C10 C 0.38831(15) 0.4591(3) 0.4174(3)
H20 H 0.42340 0.51440 0.42110
H21 H 0.34990 0.50570 0.39470
C11 C 0.31105(18) 0.2969(3) 0.1936(3)
C12 C 0.2986(2) 0.1794(3) 0.1582(3)
H22 H 0.33170 0.12470 0.16850
C13 C 0.2404(3) 0.1400(4) 0.1090(4)
H23 H 0.23390 0.05930 0.08440
C14 C 0.1915(2) 0.2156(5) 0.0949(4)
H24 H 0.15090 0.18760 0.06300
C15 C 0.2018(2) 0.3318(5) 0.1271(4)
H25 H 0.16810 0.38520 0.11580
C16 C 0.2599(2) 0.3727(4) 0.1753(3)
H26 H 0.26580 0.45410 0.19690
C17 C 0.41441(16) 0.4471(3) 0.1136(3)
H27 H 0.45580 0.47880 0.14480
H28 H 0.38500 0.51220 0.09360
H29 H 0.41420 0.40010 0.02450
C18 C 0.4475(2) 0.2407(4) 0.3246(4)
N1 N 0.39548(15) 0.1785(3) 0.7001(3)
N2 N 0.39006(14) 0.4061(2) 0.5632(2)
Si1 Si 0.39174(5) 0.35147(10) 0.26256(8)
Li1 Li 0.4566(3) 0.2676(5) 0.5753(6)
H30 H 0.4602(16) 0.210(3) 0.246(4)
H31 H 0.4319(17) 0.179(3) 0.363(4)
C19 C 0.4802(8) 0.8109(11) 0.4278(12)
H32 H 0.45150 0.74590 0.44110
H33 H 0.45580 0.88330 0.43540
C20 C 0.4798(7) 0.8054(11) 0.2711(12)
H34 H 0.46420 0.72370 0.25890
H35 H 0.52490 0.79600 0.27610
C21 C 0.4671(8) 0.8377(16) 0.1082(14)
H36 H 0.47290 0.92260 0.09670
H37 H 0.42460 0.81640 0.06810
H38 H 0.49560 0.79470 0.05550
C1A C 0.61998(19) 0.0752(3) 0.3923(4)
H1A H 0.64580 0.02180 0.34460
H2A H 0.58210 0.03450 0.40720
H3A H 0.64240 0.10010 0.48730
C2A C 0.57733(17) 0.1397(3) 0.1523(4)
H4A H 0.56060 0.20800 0.09470
H5A H 0.54420 0.08320 0.15960
H6A H 0.60910 0.10210 0.10430
C3A C 0.65849(19) 0.2569(3) 0.2922(3)
H7A H 0.64810 0.30580 0.20180
C4A C 0.71800(19) 0.1917(3) 0.2782(3)
H8A H 0.71130 0.14110 0.18990
H9A H 0.72910 0.13990 0.36440
C5A C 0.77115(19) 0.2761(4) 0.2671(4)
H10A H 0.80920 0.23080 0.26060
H11A H 0.76160 0.32480 0.17770
C6A C 0.78084(19) 0.3535(5) 0.3991(4)
H12A H 0.81520 0.40860 0.39180
H13A H 0.79240 0.30460 0.48770
C7A C 0.7234(2) 0.4229(4) 0.4135(4)
H14A H 0.71380 0.47630 0.32840
H15A H 0.73110 0.47200 0.50300
C8A C 0.66770(17) 0.3425(3) 0.4219(3)
H16A H 0.67820 0.29350 0.51220
C9A C 0.59239(17) 0.4934(3) 0.3220(4)
H17A H 0.55220 0.52710 0.33280
H18A H 0.58980 0.45560 0.22590
H19A H 0.62340 0.55620 0.33030
C10A C 0.61169(15) 0.4591(3) 0.5826(3)
H20A H 0.57660 0.51440 0.57890
H21A H 0.65010 0.50570 0.60530
C11A C 0.68895(18) 0.2969(3) 0.8064(3)
C12A C 0.7014(2) 0.1794(3) 0.8418(3)
H22A H 0.66830 0.12470 0.83150
C13A C 0.7596(3) 0.1400(4) 0.8910(4)
H23A H 0.76610 0.05930 0.91560
C14A C 0.8085(2) 0.2156(5) 0.9051(4)
H24A H 0.84910 0.18760 0.93700
C15A C 0.7982(2) 0.3318(5) 0.8729(4)
H25A H 0.83190 0.38520 0.88420
C16A C 0.7401(2) 0.3727(4) 0.8247(3)
H26A H 0.73420 0.45410 0.80310
C17A C 0.58559(16) 0.4471(3) 0.8864(3)
H27A H 0.54420 0.47880 0.85520
H28A H 0.61500 0.51220 0.90640
H29A H 0.58580 0.40010 0.97550
C18A C 0.5525(2) 0.2407(4) 0.6754(4)
N1A N 0.60452(15) 0.1785(3) 0.2999(3)
N2A N 0.60994(14) 0.4061(2) 0.4368(2)
Si1A Si 0.60826(5) 0.35147(10) 0.73744(8)
Li1A Li 0.5434(3) 0.2676(5) 0.4247(6)
H30A H 0.5398(16) 0.210(3) 0.754(4)
H31A H 0.5681(17) 0.179(3) 0.637(4)
C19A C 0.5198(8) 0.8109(11) 0.5722(12)
H32A H 0.54850 0.74590 0.55890
H33A H 0.54420 0.88330 0.56460
C20A C 0.5202(7) 0.8054(11) 0.7289(12)
H34A H 0.53580 0.72370 0.74110
H35A H 0.47510 0.79600 0.72390
C21A C 0.5329(8) 0.8377(16) 0.8918(14)
H36A H 0.52710 0.92260 0.90330
H37A H 0.57540 0.81640 0.93190
H38A H 0.50440 0.79470 0.94450
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
C1 H1 0.979 1_555 1_555
H2 C1 0.979 1_555 1_555
H3 C1 0.981 1_555 1_555
C2 H4 0.980 1_555 1_555
H5 C2 0.980 1_555 1_555
H6 C2 0.979 1_555 1_555
C3 H7 1.000 1_555 1_555
C4 C3 1.524 1_555 1_555
H8 C4 0.990 1_555 1_555
H9 C4 0.990 1_555 1_555
C5 C4 1.525 1_555 1_555
H10 C5 0.990 1_555 1_555
H11 C5 0.990 1_555 1_555
C6 C5 1.492 1_555 1_555
H12 C6 0.990 1_555 1_555
H13 C6 0.990 1_555 1_555
C7 C6 1.510 1_555 1_555
H14 C7 0.990 1_555 1_555
H15 C7 0.990 1_555 1_555
C8 C3 1.532 1_555 1_555
H16 C8 1.000 1_555 1_555
C9 H17 0.981 1_555 1_555
H18 C9 0.980 1_555 1_555
H19 C9 0.981 1_555 1_555
C10 H20 0.990 1_555 1_555
H21 C10 0.991 1_555 1_555
C11 C12 1.390 1_555 1_555
C12 H22 0.950 1_555 1_555
C13 C12 1.365 1_555 1_555
H23 C13 0.949 1_555 1_555
C14 C13 1.365 1_555 1_555
H24 C14 0.950 1_555 1_555
C15 C14 1.363 1_555 1_555
H25 C15 0.950 1_555 1_555
C16 C11 1.404 1_555 1_555
H26 C16 0.950 1_555 1_555
C17 H27 0.979 1_555 1_555
H28 C17 0.980 1_555 1_555
H29 C17 0.980 1_555 1_555
C18 Si1 1.788 1_555 1_555
N1 C1 1.460 1_555 1_555
N2 C8 1.484 1_555 1_555
Si1 C10 1.892 1_555 1_555
Li1 C18 2.315 1_555 1_555
H30 C18 0.888 1_555 1_555
H31 C18 0.878 1_555 1_555
C19 H32 0.990 1_555 1_555
H33 C19 0.989 1_555 1_555
C20 C19 1.448 1_555 1_555
H34 C20 0.989 1_555 1_555
H35 C20 0.990 1_555 1_555
C21 C20 1.533 1_555 1_555
H36 C21 0.980 1_555 1_555
H37 C21 0.981 1_555 1_555
H38 C21 0.979 1_555 1_555
C1A H1A 0.979 1_555 1_555
H2A C1A 0.979 1_555 1_555
H3A C1A 0.981 1_555 1_555
C2A H4A 0.980 1_555 1_555
H5A C2A 0.980 1_555 1_555
H6A C2A 0.979 1_555 1_555
C3A H7A 1.000 1_555 1_555
C4A C3A 1.524 1_555 1_555
H8A C4A 0.990 1_555 1_555
H9A C4A 0.990 1_555 1_555
C5A C4A 1.525 1_555 1_555
H10A C5A 0.990 1_555 1_555
H11A C5A 0.990 1_555 1_555
C6A C5A 1.492 1_555 1_555
H12A C6A 0.990 1_555 1_555
H13A C6A 0.990 1_555 1_555
C7A C6A 1.510 1_555 1_555
H14A C7A 0.990 1_555 1_555
H15A C7A 0.990 1_555 1_555
C8A C3A 1.532 1_555 1_555
H16A C8A 1.000 1_555 1_555
C9A H17A 0.981 1_555 1_555
H18A C9A 0.980 1_555 1_555
H19A C9A 0.981 1_555 1_555
C10A H20A 0.990 1_555 1_555
H21A C10A 0.991 1_555 1_555
C11A C12A 1.390 1_555 1_555
C12A H22A 0.950 1_555 1_555
C13A C12A 1.365 1_555 1_555
H23A C13A 0.949 1_555 1_555
C14A C13A 1.365 1_555 1_555
H24A C14A 0.950 1_555 1_555
C15A C14A 1.363 1_555 1_555
H25A C15A 0.950 1_555 1_555
C16A C11A 1.404 1_555 1_555
H26A C16A 0.950 1_555 1_555
C17A H27A 0.979 1_555 1_555
H28A C17A 0.980 1_555 1_555
H29A C17A 0.980 1_555 1_555
C18A Li1 2.189 1_555 1_555
N1A C1A 1.460 1_555 1_555
N2A C8A 1.484 1_555 1_555
Si1A C10A 1.892 1_555 1_555
Li1A C18 2.189 1_555 1_555
H30A C18A 0.888 1_555 1_555
H31A C18A 0.878 1_555 1_555
C19A C19 1.478 1_555 1_555
H32A C19A 0.990 1_555 1_555
H33A C19A 0.989 1_555 1_555
C20A C19A 1.448 1_555 1_555
H34A C20A 0.989 1_555 1_555
H35A C20A 0.990 1_555 1_555
C21A C20A 1.533 1_555 1_555
H36A C21A 0.980 1_555 1_555
H37A C21A 0.981 1_555 1_555
H38A C21A 0.979 1_555 1_555
C2 N1 1.471 1_555 1_555
C3 N1 1.492 1_555 1_555
C7 C8 1.537 1_555 1_555
C9 N2 1.460 1_555 1_555
C10 N2 1.471 1_555 1_555
C11 Si1 1.894 1_555 1_555
C15 C16 1.367 1_555 1_555
C17 Si1 1.878 1_555 1_555
N1 Li1 2.150 1_555 1_555
N2 Li1 2.137 1_555 1_555
C2A N1A 1.471 1_555 1_555
C3A N1A 1.492 1_555 1_555
C7A C8A 1.537 1_555 1_555
C9A N2A 1.460 1_555 1_555
C10A N2A 1.471 1_555 1_555
C11A Si1A 1.894 1_555 1_555
C15A C16A 1.367 1_555 1_555
C17A Si1A 1.878 1_555 1_555
C18A Si1A 1.788 1_555 1_555
C18A Li1A 2.315 1_555 1_555
N1A Li1A 2.150 1_555 1_555
N2A Li1A 2.137 1_555 1_555
#END

data_CSD_CIF_SEBMET
_audit_creation_date 2012-08-02
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD SEBMET
_database_code_depnum_ccdc_archive 'CCDC 858015'
_chemical_formula_sum 'C28 H33 Cl3 Co1 N5 O4'
_chemical_formula_moiety
;
C25 H23 Cl1 Co1 N5 O2 2+,C2 H6 O1,C1 H4 O1,2(Cl1 1-)
;
_journal_coden_Cambridge 9
_journal_volume 51
_journal_year 2012
_journal_page_first 2689
_journal_name_full 'Inorg.Chem. '
loop_
_publ_author_name
"J.Prakash"
"J.J.Kodanko"
_chemical_name_systematic
;
(methyl 
6-(((di(pyridin-2-yl)methyl)((pyridin-2-yl)methyl)amino)methyl)nicotinate)-chl
oro-cobalt(iii) dichloride methanol ethanol solvate
;
_cell_volume   1514.227
_exptl_crystal_colour 'red'
_exptl_crystal_density_diffrn 1.467
_diffrn_ambient_temperature 100
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.045
_refine_ls_wR_factor_gt 0.045
_symmetry_cell_setting triclinic
_symmetry_space_group_name_H-M 'P -1'
_symmetry_Int_Tables_number 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,-z
_cell_length_a 9.6350(3)
_cell_length_b 11.5595(4)
_cell_length_c 15.6403(5)
_cell_angle_alpha 97.695(2)
_cell_angle_beta 106.955(1)
_cell_angle_gamma 109.816(2)
_cell_formula_units_Z 2
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
Cl 0.99
Co 1.26
N 0.68
O 0.68
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Co1 Co 0.29421(4) 0.92631(3) 0.27222(2)
N1 N 0.2305(2) 0.99585(19) 0.16895(14)
C1 C 0.2151(3) 1.1170(2) 0.20167(17)
H1 H 0.30990 1.19060 0.20650
H2 H 0.12140 1.12080 0.15640
C2 C 0.1979(3) 1.1239(2) 0.29371(17)
C3 C 0.1511(3) 1.2140(3) 0.33069(19)
H3 H 0.12690 1.27170 0.29710
C4 C 0.1405(3) 1.2182(3) 0.41698(19)
H4 H 0.10990 1.27970 0.44380
C5 C 0.1748(3) 1.1319(3) 0.46450(18)
C6 C 0.2211(3) 1.0446(2) 0.42442(17)
H5 H 0.24570 0.98610 0.45690
C7 C 0.1587(3) 1.1378(3) 0.5570(2)
O1 O 0.1009(3) 1.2039(3) 0.58650(17)
O2 O 0.2119(2) 1.0622(2) 0.60155(14)
C8 C 0.2119(4) 1.0729(3) 0.69578(19)
H6 H 0.28470 1.15860 0.73450
H7 H 0.24610 1.00990 0.72120
H8 H 0.10490 1.05740 0.69480
N2 N 0.2320(2) 1.04060(19) 0.33986(14)
C9 C 0.0785(3) 0.8991(2) 0.09615(16)
H9 H 0.00890 0.94200 0.07030
H10 H 0.10160 0.85860 0.04520
C10 C -0.0038(3) 0.7997(2) 0.13720(17)
C11 C -0.1592(3) 0.7133(3) 0.0897(2)
H11 H -0.21770 0.71720 0.03040
C12 C -0.2267(3) 0.6217(3) 0.1302(2)
H12 H -0.33190 0.56030 0.09840
C13 C -0.1409(3) 0.6195(3) 0.2174(2)
H13 H -0.18670 0.55710 0.24610
C14 C 0.0133(3) 0.7097(2) 0.2626(2)
H14 H 0.07200 0.70940 0.32300
N3 N 0.0810(2) 0.79760(19) 0.22218(14)
C15 C 0.3722(3) 1.0177(2) 0.13956(16)
H15 H 0.36530 1.05450 0.08490
C16 C 0.5133(3) 1.1010(2) 0.22516(16)
C17 C 0.6467(3) 1.1990(2) 0.22888(19)
H16 H 0.65590 1.22360 0.17450
C18 C 0.7675(3) 1.2609(3) 0.3143(2)
H17 H 0.86190 1.32810 0.31910
C19 C 0.7499(3) 1.2244(3) 0.3927(2)
H18 H 0.83190 1.26670 0.45150
C20 C 0.6119(3) 1.1255(3) 0.38462(18)
H19 H 0.59870 1.10110 0.43830
N4 N 0.4971(2) 1.06417(19) 0.30178(14)
C21 C 0.3805(3) 0.8890(2) 0.12284(17)
C22 C 0.4194(3) 0.8369(2) 0.05349(18)
H20 H 0.44050 0.88080 0.00850
C23 C 0.4271(3) 0.7185(3) 0.05074(19)
H21 H 0.45440 0.68040 0.00390
C24 C 0.3943(3) 0.6564(3) 0.1174(2)
H22 H 0.39820 0.57520 0.11620
C25 C 0.3561(3) 0.7142(2) 0.18552(18)
H23 H 0.33330 0.67190 0.23090
N5 N 0.3508(2) 0.82883(19) 0.18810(14)
Cl1 Cl 0.38286(7) 0.84725(6) 0.38845(4)
Cl2 Cl 0.44193(7) 1.36291(6) 0.13404(5)
Cl3 Cl 0.18855(7) 0.95663(6) -0.09821(4)
O3 O 0.9456(3) 0.3368(3) 0.1699(2)
H24 H 0.893(5) 0.244(4) 0.144(3)
C26 C 1.0146(4) 0.3945(3) 0.1101(3)
H25 H 1.04740 0.48690 0.12940
H26 H 0.93720 0.36130 0.04660
H27 H 1.10720 0.37550 0.11260
O4 O 0.1274(6) 0.4792(4) 0.4976(3)
H28 H 0.04340 0.48990 0.49140
C27 C 0.1953(9) 0.5337(7) 0.4356(5)
H29 H 0.22230 0.62630 0.45430
H30 H 0.29680 0.52370 0.44820
C28 C 0.1184(15) 0.4951(12) 0.3404(8)
H31 H 0.04040 0.40710 0.32250
H32 H 0.19580 0.50020 0.31040
H33 H 0.06450 0.55060 0.32090
O5 O 0.3895(6) 0.4877(5) 0.2999(4)
H34 H 0.40250 0.47900 0.24890
C29 C 0.5216(8) 0.5402(6) 0.3643(5)
H35 H 0.51080 0.55030 0.42560
H36 H 0.58480 0.62420 0.35830
C30 C 0.5815(8) 0.4596(6) 0.3512(5)
H37 H 0.53160 0.38460 0.37130
H38 H 0.69550 0.49810 0.38690
H39 H 0.56350 0.43390 0.28530
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Co1 N1 1.933 1_555 1_555
N1 C1 1.496 1_555 1_555
C1 H1 0.990 1_555 1_555
H2 C1 0.990 1_555 1_555
C2 C1 1.491 1_555 1_555
C3 C2 1.390 1_555 1_555
H3 C3 0.950 1_555 1_555
C4 C3 1.379 1_555 1_555
H4 C4 0.950 1_555 1_555
C5 C4 1.391 1_555 1_555
C6 C5 1.382 1_555 1_555
H5 C6 0.950 1_555 1_555
C7 C5 1.494 1_555 1_555
O1 C7 1.204 1_555 1_555
O2 C7 1.331 1_555 1_555
C8 O2 1.462 1_555 1_555
H6 C8 0.980 1_555 1_555
H7 C8 0.980 1_555 1_555
H8 C8 0.980 1_555 1_555
N2 Co1 1.938 1_555 1_555
C9 N1 1.506 1_555 1_555
H9 C9 0.990 1_555 1_555
H10 C9 0.989 1_555 1_555
C10 C9 1.496 1_555 1_555
C11 C10 1.389 1_555 1_555
H11 C11 0.951 1_555 1_555
C12 C11 1.378 1_555 1_555
H12 C12 0.950 1_555 1_555
C13 C12 1.382 1_555 1_555
H13 C13 0.950 1_555 1_555
C14 C13 1.391 1_555 1_555
H14 C14 0.950 1_555 1_555
N3 Co1 1.930 1_555 1_555
C15 N1 1.517 1_555 1_555
H15 C15 1.000 1_555 1_555
C16 C15 1.508 1_555 1_555
C17 C16 1.375 1_555 1_555
H16 C17 0.951 1_555 1_555
C18 C17 1.387 1_555 1_555
H17 C18 0.950 1_555 1_555
C19 C18 1.386 1_555 1_555
H18 C19 0.950 1_555 1_555
C20 C19 1.387 1_555 1_555
H19 C20 0.950 1_555 1_555
N4 Co1 1.933 1_555 1_555
C21 C15 1.509 1_555 1_555
C22 C21 1.377 1_555 1_555
H20 C22 0.950 1_555 1_555
C23 C22 1.391 1_555 1_555
H21 C23 0.951 1_555 1_555
C24 C23 1.393 1_555 1_555
H22 C24 0.950 1_555 1_555
C25 C24 1.386 1_555 1_555
H23 C25 0.950 1_555 1_555
N5 Co1 1.933 1_555 1_555
Cl1 Co1 2.222 1_555 1_555
O3 H24 0.983 1_555 1_555
C26 O3 1.411 1_555 1_555
H25 C26 0.980 1_555 1_555
H26 C26 0.981 1_555 1_555
H27 C26 0.980 1_555 1_555
O4 H28 0.840 1_555 1_555
C27 O4 1.421 1_555 1_555
H29 C27 0.991 1_555 1_555
H30 C27 0.989 1_555 1_555
C28 C27 1.385 1_555 1_555
H31 C28 0.980 1_555 1_555
H32 C28 0.981 1_555 1_555
H33 C28 0.980 1_555 1_555
O5 H34 0.841 1_555 1_555
C29 O5 1.252 1_555 1_555
H35 C29 0.990 1_555 1_555
H36 C29 0.990 1_555 1_555
C30 C29 1.275 1_555 1_555
H37 C30 0.980 1_555 1_555
H38 C30 0.980 1_555 1_555
H39 C30 0.980 1_555 1_555
C2 N2 1.348 1_555 1_555
C6 N2 1.353 1_555 1_555
C10 N3 1.350 1_555 1_555
C14 N3 1.349 1_555 1_555
C16 N4 1.357 1_555 1_555
C20 N4 1.338 1_555 1_555
C21 N5 1.354 1_555 1_555
C25 N5 1.339 1_555 1_555
#END

data_CSD_CIF_SODTEL
_audit_creation_date 2008-10-28
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD SODTEL
_database_code_depnum_ccdc_archive 'CCDC 672473'
_chemical_formula_sum 'C39 H40 K1 N3'
_chemical_formula_moiety
;
C39 H40 K1 N3
;
_journal_coden_Cambridge 9
_journal_volume 47
_journal_year 2008
_journal_page_first 4401
_journal_name_full 'Inorg.Chem. '
loop_
_publ_author_name
"Hyui Sul Lee"
"S.-O.Hauber"
"D.Vindus"
"M.Niemeyer"
_chemical_name_systematic
;
(1-(η⁵-2',4',6'-trimethylbiphenyl-2-yl)-3-(η⁶-2,4,6,2'',4'',6''-hexameth
yl-1,1':3';1''-terphenyl-2'-yl)triazenido)-potassium
;
_chemical_melting_point 471.15
_cell_volume   3329.060
_exptl_crystal_colour 'yellow'
_exptl_crystal_density_diffrn 1.177
_exptl_special_details
;
Melting point range 471.15-473.15K
moisture-sensitive
isostructural with the thallium analogue
;
_exptl_crystal_description 'block'
_diffrn_ambient_temperature 193
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.035
_refine_ls_wR_factor_gt 0.035
_symmetry_cell_setting orthorhombic
_symmetry_space_group_name_H-M 'P 21 21 21'
_symmetry_Int_Tables_number 19
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2+x,-y,-z
3 -x,1/2+y,1/2-z
4 1/2-x,1/2-y,1/2+z
_cell_length_a 11.0395(2)
_cell_length_b 13.4369(2)
_cell_length_c 22.4426(4)
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.67
H 0.23
K 2.34
N 0.49
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
K1 K 0.79538(4) 0.82504(3) 1.122522(16)
N1 N 0.74510(12) 0.62366(9) 1.12871(5)
N2 N 0.68890(12) 0.61347(9) 1.07797(5)
N3 N 0.70106(13) 0.69517(9) 1.04622(5)
C1 C 0.73477(14) 0.54338(11) 1.16838(7)
C2 C 0.73956(16) 0.57246(12) 1.22936(7)
C3 C 0.73679(17) 0.50081(14) 1.27367(7)
H1 H 0.74000 0.52070 1.31430
C4 C 0.72950(18) 0.40090(14) 1.25980(8)
H2 H 0.72790 0.35230 1.29050
C5 C 0.72456(17) 0.37224(13) 1.20058(7)
H3 H 0.71960 0.30340 1.19130
C6 C 0.72660(15) 0.44135(12) 1.15412(7)
C7 C 0.74537(15) 0.68164(13) 1.24370(6)
C8 C 0.85566(17) 0.72566(13) 1.25884(7)
C9 C 0.85903(18) 0.82870(15) 1.26970(7)
H4 H 0.93400 0.85890 1.28000
C10 C 0.7563(2) 0.88732(14) 1.26581(8)
C11 C 0.64724(18) 0.84128(14) 1.25067(8)
H5 H 0.57590 0.88050 1.24770
C12 C 0.63999(18) 0.73922(14) 1.23977(8)
C13 C 0.65037(14) 0.69080(12) 0.98951(6)
C14 C 0.63328(15) 0.78368(12) 0.96105(7)
C15 C 0.59311(16) 0.78482(14) 0.90183(7)
H6 H 0.58140 0.84670 0.88220
C16 C 0.57027(16) 0.69727(14) 0.87142(8)
H7 H 0.54480 0.69930 0.83100
C17 C 0.58456(17) 0.60664(14) 0.89999(7)
H8 H 0.56720 0.54670 0.87930
C18 C 0.62401(15) 0.60271(13) 0.95857(7)
H9 H 0.63320 0.54020 0.97780
C19 C 0.66404(15) 0.87743(12) 0.99394(7)
C20 C 0.77439(16) 0.92568(12) 0.98318(8)
C21 C 0.80803(19) 1.00651(13) 1.01820(8)
H10 H 0.88410 1.03740 1.01120
C22 C 0.73389(18) 1.04349(12) 1.06301(8)
C23 C 0.62246(19) 0.99808(13) 1.07143(8)
H11 H 0.56930 1.02390 1.10090
C24 C 0.58545(16) 0.91561(13) 1.03808(8)
C25 C 0.72167(16) 0.40327(11) 1.09129(7)
C26 C 0.82586(16) 0.40225(12) 1.05590(7)
C27 C 0.81827(18) 0.36349(13) 0.99800(8)
H12 H 0.88870 0.36320 0.97370
C28 C 0.71161(18) 0.32579(13) 0.97520(7)
C29 C 0.61020(17) 0.32585(13) 1.01160(7)
H13 H 0.53640 0.29930 0.99680
C30 C 0.61346(16) 0.36368(12) 1.06923(7)
C31 C 0.96960(17) 0.66526(16) 1.26313(9)
H14 H 1.03790 0.70920 1.27240
H15 H 0.98450 0.63170 1.22510
H16 H 0.96090 0.61540 1.29470
C32 C 0.7613(2) 0.99764(16) 1.27821(12)
H17 H 0.67920 1.02270 1.28540
H18 H 0.79640 1.03210 1.24380
H19 H 0.81160 1.00980 1.31350
C33 C 0.52055(18) 0.69294(17) 1.22317(10)
H20 H 0.49730 0.64420 1.25360
H21 H 0.52810 0.65960 1.18450
H22 H 0.45840 0.74490 1.22060
C34 C 0.86000(18) 0.88978(15) 0.93525(9)
H23 H 0.94230 0.91260 0.94430
H24 H 0.83460 0.91660 0.89660
H25 H 0.85860 0.81690 0.93380
C35 C 0.7736(2) 1.13032(14) 1.10101(10)
H26 H 0.71620 1.13940 1.13390
H27 H 0.77590 1.19080 1.07670
H28 H 0.85450 1.11710 1.11720
C36 C 0.46506(19) 0.86869(16) 1.04985(10)
H29 H 0.41630 0.91310 1.07480
H30 H 0.47680 0.80510 1.07040
H31 H 0.42310 0.85710 1.01200
C37 C 0.94424(17) 0.44208(15) 1.07904(9)
H32 H 1.00850 0.42840 1.05010
H33 H 0.96380 0.40970 1.11700
H34 H 0.93750 0.51410 1.08520
C38 C 0.7039(2) 0.28523(17) 0.91218(8)
H35 H 0.62940 0.30900 0.89330
H36 H 0.70340 0.21230 0.91340
H37 H 0.77410 0.30820 0.88920
C39 C 0.49935(18) 0.36145(15) 1.10680(8)
H38 H 0.49320 0.42330 1.12980
H39 H 0.50260 0.30460 1.13410
H40 H 0.42850 0.35500 1.08080
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
K1 N1 2.766 1_555 1_555
N1 N2 1.304 1_555 1_555
N2 N3 1.316 1_555 1_555
N3 K1 2.657 1_555 1_555
C1 N1 1.403 1_555 1_555
C2 C1 1.424 1_555 1_555
C3 C2 1.384 1_555 1_555
H1 C3 0.951 1_555 1_555
C4 C3 1.380 1_555 1_555
H2 C4 0.949 1_555 1_555
C5 C4 1.385 1_555 1_555
H3 C5 0.950 1_555 1_555
C6 C1 1.411 1_555 1_555
C7 K1 3.378 1_555 1_555
C8 K1 3.404 1_555 1_555
C9 K1 3.377 1_555 1_555
H4 C9 0.950 1_555 1_555
C10 K1 3.351 1_555 1_555
C11 K1 3.316 1_555 1_555
H5 C11 0.950 1_555 1_555
C12 K1 3.346 1_555 1_555
C13 N3 1.392 1_555 1_555
C14 C13 1.415 1_555 1_555
C15 C14 1.401 1_555 1_555
H6 C15 0.950 1_555 1_555
C16 C15 1.383 1_555 1_555
H7 C16 0.950 1_555 1_555
C17 C16 1.385 1_555 1_555
H8 C17 0.949 1_555 1_555
C18 C13 1.403 1_555 1_555
H9 C18 0.950 1_555 1_555
C19 K1 3.305 1_555 1_555
C20 C19 1.401 1_555 1_555
C21 K1 3.383 1_555 1_555
H10 C21 0.950 1_555 1_555
C22 K1 3.296 1_555 1_555
C23 K1 3.219 1_555 1_555
H11 C23 0.950 1_555 1_555
C24 K1 3.232 1_555 1_555
C25 C6 1.501 1_555 1_555
C26 C25 1.398 1_555 1_555
C27 C26 1.402 1_555 1_555
H12 C27 0.950 1_555 1_555
C28 C27 1.380 1_555 1_555
C29 C28 1.386 1_555 1_555
H13 C29 0.949 1_555 1_555
C30 C25 1.398 1_555 1_555
C31 C8 1.500 1_555 1_555
H14 C31 0.980 1_555 1_555
H15 C31 0.979 1_555 1_555
H16 C31 0.980 1_555 1_555
C32 C10 1.509 1_555 1_555
H17 C32 0.980 1_555 1_555
H18 C32 0.980 1_555 1_555
H19 C32 0.981 1_555 1_555
C33 C12 1.505 1_555 1_555
H20 C33 0.980 1_555 1_555
H21 C33 0.980 1_555 1_555
H22 C33 0.981 1_555 1_555
C34 C20 1.511 1_555 1_555
H23 C34 0.980 1_555 1_555
H24 C34 0.980 1_555 1_555
H25 C34 0.980 1_555 1_555
C35 C22 1.510 1_555 1_555
H26 C35 0.980 1_555 1_555
H27 C35 0.979 1_555 1_555
H28 C35 0.980 1_555 1_555
C36 C24 1.495 1_555 1_555
H29 C36 0.979 1_555 1_555
H30 C36 0.980 1_555 1_555
H31 C36 0.980 1_555 1_555
C37 C26 1.505 1_555 1_555
H32 C37 0.979 1_555 1_555
H33 C37 0.981 1_555 1_555
H34 C37 0.980 1_555 1_555
C38 C28 1.518 1_555 1_555
H35 C38 0.979 1_555 1_555
H36 C38 0.980 1_555 1_555
H37 C38 0.981 1_555 1_555
C39 C30 1.516 1_555 1_555
H38 C39 0.981 1_555 1_555
H39 C39 0.980 1_555 1_555
H40 C39 0.980 1_555 1_555
C2 C7 1.503 1_555 1_555
C5 C6 1.396 1_555 1_555
C7 C8 1.396 1_555 1_555
C7 C12 1.400 1_555 1_555
C8 C9 1.406 1_555 1_555
C9 C10 1.384 1_555 1_555
C10 C11 1.396 1_555 1_555
C11 C12 1.395 1_555 1_555
C14 C19 1.499 1_555 1_555
C17 C18 1.386 1_555 1_555
C19 C24 1.413 1_555 1_555
C20 C21 1.391 1_555 1_555
C21 C22 1.389 1_555 1_555
C22 C23 1.386 1_555 1_555
C23 C24 1.398 1_555 1_555
C29 C30 1.390 1_555 1_555
#END

data_CSD_CIF_SODVAJ
_audit_creation_date 2008-10-28
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD SODVAJ
_database_code_depnum_ccdc_archive 'CCDC 672477'
_chemical_formula_sum 'C39 H40 N3 Tl1'
_chemical_formula_moiety
;
C39 H40 N3 Tl1
;
_journal_coden_Cambridge 9
_journal_volume 47
_journal_year 2008
_journal_page_first 4401
_journal_name_full 'Inorg.Chem. '
loop_
_publ_author_name
"Hyui Sul Lee"
"S.-O.Hauber"
"D.Vindus"
"M.Niemeyer"
_chemical_name_systematic
;
(1-(η⁵-2',4',6'-trimethylbiphenyl-2-yl)-3-(η⁵-2,4,6,2'',4'',6''-hexameth
yl-1,1':3';1''-terphenyl-2'-yl)triazenido)-thallium
;
_cell_volume   3368.458
_exptl_crystal_colour 'orange'
_exptl_crystal_density_diffrn 1.489
_exptl_special_details
;
moisture-sensitive
isostructural with the potassium analogue

;
_exptl_crystal_description 'prism'
_diffrn_ambient_temperature 173
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.0352
_refine_ls_wR_factor_gt 0.0352
_symmetry_cell_setting orthorhombic
_symmetry_space_group_name_H-M 'P 21 21 21'
_symmetry_Int_Tables_number 19
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2+x,-y,-z
3 -x,1/2+y,1/2-z
4 1/2-x,1/2-y,1/2+z
_cell_length_a 10.9803(19)
_cell_length_b 13.5172(15)
_cell_length_c 22.695(3)
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
N 0.47
Tl 2.25
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Tl1 Tl 0.78970(2) 0.819302(17) 1.124420(11)
N1 N 0.7474(5) 0.6252(4) 1.1304(2)
N2 N 0.6944(6) 0.6152(4) 1.0790(2)
N3 N 0.7061(6) 0.6977(3) 1.0489(2)
C1 C 0.7385(6) 0.5438(5) 1.1685(2)
C2 C 0.7427(7) 0.5704(4) 1.2293(3)
C3 C 0.7392(8) 0.4982(5) 1.2718(3)
H1 H 0.74040 0.51650 1.31220
C4 C 0.7342(8) 0.3994(5) 1.2568(3)
H2 H 0.73440 0.35020 1.28670
C5 C 0.7286(8) 0.3724(5) 1.1981(3)
H3 H 0.72360 0.30420 1.18820
C6 C 0.7303(7) 0.4431(4) 1.1526(2)
C7 C 0.7474(7) 0.6782(6) 1.2454(3)
C8 C 0.8593(7) 0.7212(6) 1.2614(3)
C9 C 0.8618(8) 0.8215(6) 1.2758(3)
H4 H 0.93720 0.85130 1.28600
C10 C 0.7586(9) 0.8779(6) 1.2754(3)
C11 C 0.6514(8) 0.8358(5) 1.2594(3)
H5 H 0.58020 0.87570 1.25820
C12 C 0.6423(8) 0.7350(6) 1.2447(3)
C13 C 0.6575(6) 0.6965(5) 0.9918(3)
C14 C 0.6403(6) 0.7883(5) 0.9642(3)
C15 C 0.6026(7) 0.7896(5) 0.9060(3)
H6 H 0.59180 0.85120 0.88660
C16 C 0.5800(6) 0.7013(5) 0.8753(3)
H7 H 0.55420 0.70340 0.83540
C17 C 0.5953(6) 0.6125(5) 0.9029(3)
H8 H 0.57790 0.55290 0.88230
C18 C 0.6358(7) 0.6083(5) 0.9606(3)
H9 H 0.64900 0.54620 0.97910
C19 C 0.6689(6) 0.8823(5) 0.9972(3)
C20 C 0.7811(8) 0.9293(5) 0.9874(3)
C21 C 0.8123(7) 1.0127(5) 1.0207(3)
H10 H 0.88870 1.04400 1.01460
C22 C 0.7317(8) 1.0503(5) 1.0628(3)
C23 C 0.6210(8) 1.0044(5) 1.0698(3)
H11 H 0.56560 1.03100 1.09770
C24 C 0.5863(7) 0.9221(5) 1.0386(3)
C25 C 0.7259(7) 0.4066(4) 1.0900(3)
C26 C 0.8315(7) 0.4046(5) 1.0559(3)
C27 C 0.8266(8) 0.3679(5) 0.9990(3)
H12 H 0.89810 0.36810 0.97550
C28 C 0.7182(8) 0.3304(5) 0.9756(3)
C29 C 0.6166(7) 0.3329(5) 1.0105(3)
H13 H 0.54200 0.30900 0.99480
C30 C 0.6179(7) 0.3692(5) 1.0682(3)
C31 C 0.9737(7) 0.6618(6) 1.2619(4)
H14 H 1.04400 0.70640 1.26390
H15 H 0.97840 0.62210 1.22580
H16 H 0.97400 0.61790 1.29630
C32 C 0.7611(11) 0.9892(6) 1.2912(4)
H17 H 0.67900 1.01090 1.30220
H18 H 0.78910 1.02740 1.25710
H19 H 0.81680 0.99990 1.32440
C33 C 0.5215(7) 0.6884(7) 1.2273(4)
H20 H 0.52210 0.61800 1.23770
H21 H 0.50930 0.69560 1.18480
H22 H 0.45510 0.72160 1.24840
C34 C 0.8711(8) 0.8913(6) 0.9424(3)
H23 H 0.94650 0.92980 0.94490
H24 H 0.83630 0.89810 0.90280
H25 H 0.88880 0.82150 0.95020
C35 C 0.7679(10) 1.1362(5) 1.1016(4)
H26 H 0.69450 1.17010 1.11570
H27 H 0.81810 1.18250 1.07900
H28 H 0.81440 1.11150 1.13540
C36 C 0.4652(7) 0.8749(6) 1.0487(4)
H29 H 0.41130 0.92180 1.06880
H30 H 0.47550 0.81580 1.07320
H31 H 0.42930 0.85610 1.01080
C37 C 0.9508(7) 0.4422(7) 1.0803(3)
H32 H 1.01740 0.42270 1.05410
H33 H 0.96430 0.41390 1.11950
H34 H 0.94800 0.51450 1.08330
C38 C 0.7118(11) 0.2905(7) 0.9127(3)
H35 H 0.64510 0.32300 0.89160
H36 H 0.69730 0.21900 0.91380
H37 H 0.78890 0.30380 0.89250
C39 C 0.5040(7) 0.3677(7) 1.1048(3)
H38 H 0.50070 0.42750 1.12920
H39 H 0.50440 0.30910 1.13030
H40 H 0.43270 0.36560 1.07890
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Tl1 N1 2.668 1_555 1_555
N1 N2 1.311 1_555 1_555
N2 N3 1.314 1_555 1_555
N3 Tl1 2.546 1_555 1_555
C1 N1 1.403 1_555 1_555
C2 C1 1.427 1_555 1_555
C3 C2 1.373 1_555 1_555
H1 C3 0.950 1_555 1_555
C4 C3 1.379 1_555 1_555
H2 C4 0.950 1_555 1_555
C5 C4 1.383 1_555 1_555
H3 C5 0.950 1_555 1_555
C6 C1 1.411 1_555 1_555
C7 Tl1 3.375 1_555 1_555
C8 Tl1 3.465 1_555 1_555
C9 Tl1 3.526 1_555 1_555
H4 C9 0.949 1_555 1_555
C10 C9 1.366 1_555 1_555
C11 Tl1 3.426 1_555 1_555
H5 C11 0.950 1_555 1_555
C12 Tl1 3.372 1_555 1_555
C13 N3 1.402 1_555 1_555
C14 C13 1.403 1_555 1_555
C15 C14 1.384 1_555 1_555
H6 C15 0.949 1_555 1_555
C16 C15 1.404 1_555 1_555
H7 C16 0.949 1_555 1_555
C17 C16 1.364 1_555 1_555
H8 C17 0.951 1_555 1_555
C18 C13 1.407 1_555 1_555
H9 C18 0.950 1_555 1_555
C19 Tl1 3.289 1_555 1_555
C20 Tl1 3.448 1_555 1_555
C21 Tl1 3.527 1_555 1_555
H10 C21 0.950 1_555 1_555
C22 C21 1.398 1_555 1_555
C23 Tl1 3.351 1_555 1_555
H11 C23 0.949 1_555 1_555
C24 Tl1 3.273 1_555 1_555
C25 C6 1.505 1_555 1_555
C26 C25 1.394 1_555 1_555
C27 C26 1.384 1_555 1_555
H12 C27 0.949 1_555 1_555
C28 C27 1.398 1_555 1_555
C29 C28 1.369 1_555 1_555
H13 C29 0.950 1_555 1_555
C30 C25 1.381 1_555 1_555
C31 C8 1.491 1_555 1_555
H14 C31 0.980 1_555 1_555
H15 C31 0.981 1_555 1_555
H16 C31 0.981 1_555 1_555
C32 C10 1.547 1_555 1_555
H17 C32 0.980 1_555 1_555
H18 C32 0.980 1_555 1_555
H19 C32 0.981 1_555 1_555
C33 C12 1.521 1_555 1_555
H20 C33 0.980 1_555 1_555
H21 C33 0.979 1_555 1_555
H22 C33 0.981 1_555 1_555
C34 C20 1.511 1_555 1_555
H23 C34 0.980 1_555 1_555
H24 C34 0.981 1_555 1_555
H25 C34 0.979 1_555 1_555
C35 C22 1.510 1_555 1_555
H26 C35 0.981 1_555 1_555
H27 C35 0.979 1_555 1_555
H28 C35 0.980 1_555 1_555
C36 C24 1.493 1_555 1_555
H29 C36 0.980 1_555 1_555
H30 C36 0.980 1_555 1_555
H31 C36 0.980 1_555 1_555
C37 C26 1.510 1_555 1_555
H32 C37 0.979 1_555 1_555
H33 C37 0.980 1_555 1_555
H34 C37 0.980 1_555 1_555
C38 C28 1.528 1_555 1_555
H35 C38 0.979 1_555 1_555
H36 C38 0.980 1_555 1_555
H37 C38 0.979 1_555 1_555
C39 C30 1.502 1_555 1_555
H38 C39 0.980 1_555 1_555
H39 C39 0.981 1_555 1_555
H40 C39 0.979 1_555 1_555
C2 C7 1.503 1_555 1_555
C5 C6 1.407 1_555 1_555
C7 C8 1.407 1_555 1_555
C7 C12 1.386 1_555 1_555
C8 C9 1.395 1_555 1_555
C10 C11 1.357 1_555 1_555
C11 C12 1.406 1_555 1_555
C14 C19 1.508 1_555 1_555
C17 C18 1.384 1_555 1_555
C19 C20 1.404 1_555 1_555
C19 C24 1.412 1_555 1_555
C20 C21 1.400 1_555 1_555
C22 C23 1.374 1_555 1_555
C23 C24 1.373 1_555 1_555
C29 C30 1.398 1_555 1_555
#END

data_CSD_CIF_SOMGUY
_audit_creation_date 2014-10-31
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD SOMGUY
_database_code_depnum_ccdc_archive 'CCDC 1001283'
_chemical_formula_sum 'C48.5 H87 N4 O1 P1 Si7 U1'
_chemical_formula_moiety
;
C21 H63 N4 O1 Si7 U1 1-,C24 H20 P1 1+,0.5(C7 H8)
;
_journal_coden_Cambridge 9
_journal_volume 53
_journal_year 2014
_journal_page_first 9129
_journal_name_full 'Inorg.Chem. '
loop_
_publ_author_name
"K.C.Mullane"
"A.J.Lewis"
"Haolin Yin"
"P.J.Carroll"
"E.J.Schelter"
_chemical_name_systematic
;
tetraphenylphosphonium 
tris(bis(trimethylsilyl)amido)-oxo-((trimethylsilyl)imino)-uranium(vi) 
toluene solvate
;
_cell_volume   2985.394
_exptl_crystal_density_diffrn 1.344
_diffrn_ambient_temperature 100
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.0318
_refine_ls_wR_factor_gt 0.0318
_symmetry_cell_setting triclinic
_symmetry_space_group_name_H-M 'P -1'
_symmetry_Int_Tables_number 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,-z
_cell_length_a 12.3541(6)
_cell_length_b 15.0685(7)
_cell_length_c 17.6012(9)
_cell_angle_alpha 69.793(2)
_cell_angle_beta 86.592(2)
_cell_angle_gamma 76.213(2)
_cell_formula_units_Z 2
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
N 0.68
O 0.68
P 1.05
Si 1.20
U 1.96
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
U1 U 0.121206(9) 0.286267(9) 0.275244(7)
Si1 Si -0.14301(10) 0.36887(8) 0.17198(6)
Si2 Si -0.11771(8) 0.19243(7) 0.31833(6)
Si3 Si 0.35238(9) 0.35499(10) 0.15925(7)
Si4 Si 0.25029(13) 0.22086(9) 0.11390(7)
Si5 Si 0.12488(8) 0.30747(7) 0.46974(6)
Si6 Si 0.30711(8) 0.15466(7) 0.44193(6)
Si7 Si 0.05834(9) 0.55051(8) 0.22990(7)
O1 O 0.1500(2) 0.15700(18) 0.29489(15)
N1 N -0.0662(2) 0.2888(2) 0.25649(17)
N2 N 0.2485(3) 0.2946(2) 0.16999(19)
N3 N 0.1925(2) 0.2493(2) 0.40601(18)
N4 N 0.0896(2) 0.4280(2) 0.25405(17)
C1 C -0.2071(3) 0.3065(3) 0.1165(2)
H1 H -0.25430 0.26910 0.15230
H2 H -0.14920 0.26420 0.09810
H3 H -0.25060 0.35440 0.07090
C2 C -0.2619(5) 0.4595(3) 0.1947(3)
H4 H -0.30850 0.42560 0.23420
H5 H -0.30480 0.49870 0.14600
H6 H -0.23300 0.50040 0.21570
C3 C -0.0553(5) 0.4380(5) 0.0955(3)
H7 H -0.01960 0.47230 0.11940
H8 H -0.10150 0.48360 0.05020
H9 H 0.00020 0.39370 0.07740
C4 C -0.0989(4) 0.0910(3) 0.2766(3)
H10 H -0.13240 0.11570 0.22330
H11 H -0.13380 0.04150 0.31130
H12 H -0.02070 0.06380 0.27380
C5 C -0.0504(4) 0.1376(4) 0.4213(3)
H13 H 0.02870 0.11730 0.41660
H14 H -0.07920 0.08230 0.45230
H15 H -0.06600 0.18490 0.44800
C6 C -0.2705(3) 0.2280(3) 0.3374(2)
H16 H -0.31130 0.25690 0.28670
H17 H -0.28260 0.27390 0.36540
H18 H -0.29560 0.17120 0.36990
C7 C 0.3690(4) 0.3916(4) 0.2474(4)
H19 H 0.37760 0.33580 0.29600
H20 H 0.30420 0.43980 0.25100
H21 H 0.43380 0.41800 0.24080
C8 C 0.3341(8) 0.4643(6) 0.0656(5)
H22 H 0.38380 0.44980 0.02520
H23 H 0.35070 0.51720 0.07770
H24 H 0.25850 0.48230 0.04560
C9 C 0.4931(4) 0.2792(7) 0.1509(4)
H25 H 0.49250 0.25680 0.10610
H26 H 0.51160 0.22440 0.19990
H27 H 0.54760 0.31750 0.14230
C10 C 0.1091(7) 0.1996(6) 0.1028(4)
H28 H 0.05680 0.26100 0.08040
H29 H 0.08480 0.16420 0.15490
H30 H 0.11350 0.16280 0.06730
C11 C 0.3476(9) 0.0992(5) 0.1572(4)
H31 H 0.33010 0.06950 0.21280
H32 H 0.42290 0.10680 0.15420
H33 H 0.33970 0.05880 0.12700
C12 C 0.2910(4) 0.2724(5) 0.0059(3)
H34 H 0.24270 0.33520 -0.01950
H35 H 0.28450 0.22980 -0.02250
H36 H 0.36670 0.27870 0.00450
C13 C -0.0234(4) 0.3698(5) 0.4369(3)
H37 H -0.06180 0.32360 0.43210
H38 H -0.02530 0.42070 0.38550
H39 H -0.05910 0.39720 0.47640
C14 C 0.1944(6) 0.4006(5) 0.4786(4)
H40 H 0.20250 0.44540 0.42560
H41 H 0.26670 0.36910 0.50410
H42 H 0.15000 0.43520 0.51070
C15 C 0.1135(5) 0.2247(4) 0.5758(3)
H43 H 0.07780 0.17500 0.57500
H44 H 0.07020 0.26140 0.60670
H45 H 0.18660 0.19510 0.60020
C16 C 0.3945(3) 0.1203(3) 0.3618(3)
H46 H 0.41610 0.17650 0.32460
H47 H 0.35250 0.09520 0.33320
H48 H 0.46000 0.07140 0.38640
C17 C 0.4075(4) 0.1856(4) 0.5000(3)
H49 H 0.36930 0.20430 0.54310
H50 H 0.43660 0.23830 0.46420
H51 H 0.46760 0.12980 0.52210
C18 C 0.2713(5) 0.0399(3) 0.5099(4)
H52 H 0.22590 0.05270 0.55290
H53 H 0.33850 -0.00780 0.53250
H54 H 0.23090 0.01580 0.47940
C19 C 0.1003(9) 0.6102(7) 0.1193(6)
H55 H 0.05680 0.59660 0.08300
H56 H 0.17800 0.58430 0.11340
H57 H 0.08690 0.67930 0.10660
C20 C -0.0802(7) 0.6014(6) 0.2504(8)
H58 H -0.13120 0.57760 0.22770
H59 H -0.09520 0.67090 0.22670
H60 H -0.08930 0.58310 0.30790
C21 C 0.1546(7) 0.5936(5) 0.2727(7)
H61 H 0.22950 0.56150 0.26550
H62 H 0.14130 0.58000 0.32950
H63 H 0.14450 0.66250 0.24610
P1 P 0.52292(8) 0.23439(7) 0.74809(7)
C22 C 0.4176(4) 0.1669(3) 0.7612(3)
C23 C 0.3287(4) 0.1855(4) 0.8102(3)
H64 H 0.32310 0.23340 0.83310
C24 C 0.2485(6) 0.1314(4) 0.8243(4)
H65 H 0.18820 0.14360 0.85650
C25 C 0.2574(6) 0.0602(4) 0.7912(3)
H66 H 0.20350 0.02400 0.80170
C26 C 0.3445(6) 0.0415(4) 0.7431(3)
H67 H 0.34880 -0.00660 0.72050
C27 C 0.4267(5) 0.0942(3) 0.7277(3)
H68 H 0.48660 0.08110 0.69560
C28 C 0.6417(4) 0.1849(3) 0.6995(3)
C29 C 0.6342(5) 0.1992(4) 0.6173(3)
H69 H 0.56840 0.23480 0.58800
C30 C 0.7248(6) 0.1605(4) 0.5794(3)
H70 H 0.71970 0.16890 0.52480
C31 C 0.8227(7) 0.1095(5) 0.6227(4)
H71 H 0.88390 0.08360 0.59710
C32 C 0.8303(7) 0.0968(7) 0.7030(4)
H72 H 0.89710 0.06270 0.73150
C33 C 0.7404(5) 0.1337(6) 0.7427(3)
H73 H 0.74610 0.12420 0.79750
C34 C 0.4741(3) 0.3584(3) 0.6848(3)
C35 C 0.5521(4) 0.4148(4) 0.6575(3)
H74 H 0.62680 0.38820 0.67300
C36 C 0.5186(5) 0.5097(4) 0.6075(4)
H75 H 0.57050 0.54780 0.58970
C37 C 0.4070(5) 0.5491(3) 0.5834(3)
H76 H 0.38450 0.61350 0.54970
C38 C 0.3295(4) 0.4926(3) 0.6093(3)
H77 H 0.25520 0.51890 0.59250
C39 C 0.3628(3) 0.3968(3) 0.6602(3)
H78 H 0.31100 0.35860 0.67770
C40 C 0.5637(3) 0.2224(4) 0.8483(3)
C41 C 0.5874(4) 0.2986(5) 0.8662(4)
H79 H 0.57670 0.36060 0.82770
C42 C 0.6287(5) 0.2783(6) 0.9458(4)
H80 H 0.64500 0.32820 0.95950
C43 C 0.6450(5) 0.1871(6) 1.0025(4)
H81 H 0.67490 0.17500 1.05330
C44 C 0.6178(5) 0.1141(5) 0.9851(3)
H82 H 0.62630 0.05290 1.02460
C45 C 0.5773(5) 0.1309(4) 0.9081(3)
H83 H 0.55910 0.08060 0.89640
C46 C -0.0204(7) 0.0497(5) -0.0547(5)
C47 C 0.0318(8) -0.0434(6) -0.0544(5)
H84 H 0.04430 -0.05530 -0.10300
C48 C 0.0653(7) -0.1186(5) 0.0188(6)
H85 H 0.10000 -0.18060 0.01910
C49 C 0.0465(8) -0.1007(6) 0.0917(5)
C50 C -0.0057(9) -0.0076(8) 0.0914(5)
H86 H -0.01820 0.00430 0.14000
C51 C -0.0391(8) 0.0676(6) 0.0182(6)
H87 H -0.07390 0.12960 0.01800
C52 C -0.0573(10) 0.1327(8) -0.1355(6)
H88 H -0.13460 0.16300 -0.13350
H89 H -0.04660 0.10690 -0.17890
H90 H 0.01340 0.18000 -0.14440
H91? H 0.06880 -0.15080 0.14050
C46A C 0.0204(7) -0.0497(5) 0.0547(5)
C47A C -0.0318(8) 0.0434(6) 0.0544(5)
H84A H -0.04430 0.05530 0.10300
C48A C -0.0653(7) 0.1186(5) -0.0188(6)
H85A H -0.10000 0.18060 -0.01910
C49A C -0.0465(8) 0.1007(6) -0.0917(5)
C50A C 0.0057(9) 0.0076(8) -0.0914(5)
H86A H 0.01820 -0.00430 -0.14000
C51A C 0.0391(8) -0.0676(6) -0.0182(6)
H87A H 0.07390 -0.12960 -0.01800
C52A C 0.0573(10) -0.1327(8) 0.1355(6)
H88A H 0.13460 -0.16300 0.13350
H89A H 0.04660 -0.10690 0.17890
H90A H -0.01340 -0.18000 0.14440
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
U1 O1 1.805 1_555 1_555
Si1 N1 1.718 1_555 1_555
Si2 N1 1.722 1_555 1_555
Si3 N2 1.709 1_555 1_555
Si4 N2 1.719 1_555 1_555
Si5 N3 1.716 1_555 1_555
Si6 N3 1.720 1_555 1_555
Si7 N4 1.696 1_555 1_555
N1 U1 2.348 1_555 1_555
N2 U1 2.347 1_555 1_555
N3 U1 2.346 1_555 1_555
N4 U1 1.980 1_555 1_555
C1 Si1 1.883 1_555 1_555
H1 C1 0.960 1_555 1_555
H2 C1 0.959 1_555 1_555
H3 C1 0.959 1_555 1_555
C2 Si1 1.880 1_555 1_555
H4 C2 0.961 1_555 1_555
H5 C2 0.959 1_555 1_555
H6 C2 0.960 1_555 1_555
C3 Si1 1.862 1_555 1_555
H7 C3 0.959 1_555 1_555
H8 C3 0.960 1_555 1_555
H9 C3 0.959 1_555 1_555
C4 Si2 1.875 1_555 1_555
H10 C4 0.960 1_555 1_555
H11 C4 0.960 1_555 1_555
H12 C4 0.961 1_555 1_555
C5 Si2 1.864 1_555 1_555
H13 C5 0.960 1_555 1_555
H14 C5 0.961 1_555 1_555
H15 C5 0.960 1_555 1_555
C6 Si2 1.879 1_555 1_555
H16 C6 0.959 1_555 1_555
H17 C6 0.960 1_555 1_555
H18 C6 0.961 1_555 1_555
C7 Si3 1.854 1_555 1_555
H19 C7 0.960 1_555 1_555
H20 C7 0.960 1_555 1_555
H21 C7 0.960 1_555 1_555
C8 Si3 1.863 1_555 1_555
H22 C8 0.960 1_555 1_555
H23 C8 0.961 1_555 1_555
H24 C8 0.960 1_555 1_555
C9 Si3 1.867 1_555 1_555
H25 C9 0.960 1_555 1_555
H26 C9 0.959 1_555 1_555
H27 C9 0.960 1_555 1_555
C10 Si4 1.880 1_555 1_555
H28 C10 0.960 1_555 1_555
H29 C10 0.960 1_555 1_555
H30 C10 0.960 1_555 1_555
C11 Si4 1.866 1_555 1_555
H31 C11 0.961 1_555 1_555
H32 C11 0.960 1_555 1_555
H33 C11 0.960 1_555 1_555
C12 Si4 1.877 1_555 1_555
H34 C12 0.960 1_555 1_555
H35 C12 0.959 1_555 1_555
H36 C12 0.960 1_555 1_555
C13 Si5 1.872 1_555 1_555
H37 C13 0.959 1_555 1_555
H38 C13 0.960 1_555 1_555
H39 C13 0.961 1_555 1_555
C14 Si5 1.864 1_555 1_555
H40 C14 0.960 1_555 1_555
H41 C14 0.961 1_555 1_555
H42 C14 0.960 1_555 1_555
C15 Si5 1.872 1_555 1_555
H43 C15 0.960 1_555 1_555
H44 C15 0.959 1_555 1_555
H45 C15 0.960 1_555 1_555
C16 Si6 1.865 1_555 1_555
H46 C16 0.960 1_555 1_555
H47 C16 0.960 1_555 1_555
H48 C16 0.960 1_555 1_555
C17 Si6 1.886 1_555 1_555
H49 C17 0.959 1_555 1_555
H50 C17 0.959 1_555 1_555
H51 C17 0.959 1_555 1_555
C18 Si6 1.868 1_555 1_555
H52 C18 0.961 1_555 1_555
H53 C18 0.960 1_555 1_555
H54 C18 0.960 1_555 1_555
C19 Si7 1.939 1_555 1_555
H55 C19 0.961 1_555 1_555
H56 C19 0.960 1_555 1_555
H57 C19 0.961 1_555 1_555
C20 Si7 1.772 1_555 1_555
H58 C20 0.960 1_555 1_555
H59 C20 0.959 1_555 1_555
H60 C20 0.960 1_555 1_555
C21 Si7 1.793 1_555 1_555
H61 C21 0.960 1_555 1_555
H62 C21 0.961 1_555 1_555
H63 C21 0.960 1_555 1_555
P1 C22 1.793 1_555 1_555
C22 C23 1.391 1_555 1_555
C23 H64 0.928 1_555 1_555
C24 C23 1.387 1_555 1_555
H65 C24 0.931 1_555 1_555
C25 C24 1.368 1_555 1_555
H66 C25 0.929 1_555 1_555
C26 C25 1.366 1_555 1_555
H67 C26 0.930 1_555 1_555
C27 C22 1.393 1_555 1_555
H68 C27 0.929 1_555 1_555
C28 P1 1.792 1_555 1_555
C29 C28 1.393 1_555 1_555
H69 C29 0.930 1_555 1_555
C30 C29 1.381 1_555 1_555
H70 C30 0.929 1_555 1_555
C31 C30 1.377 1_555 1_555
H71 C31 0.931 1_555 1_555
C32 C31 1.365 1_555 1_555
H72 C32 0.930 1_555 1_555
C33 C28 1.384 1_555 1_555
H73 C33 0.929 1_555 1_555
C34 P1 1.789 1_555 1_555
C35 C34 1.391 1_555 1_555
H74 C35 0.930 1_555 1_555
C36 C35 1.372 1_555 1_555
H75 C36 0.931 1_555 1_555
C37 C36 1.392 1_555 1_555
H76 C37 0.930 1_555 1_555
C38 C37 1.385 1_555 1_555
H77 C38 0.930 1_555 1_555
C39 C34 1.390 1_555 1_555
H78 C39 0.930 1_555 1_555
C40 P1 1.800 1_555 1_555
C41 C40 1.387 1_555 1_555
H79 C41 0.929 1_555 1_555
C42 C41 1.425 1_555 1_555
H80 C42 0.931 1_555 1_555
C43 C42 1.367 1_555 1_555
H81 C43 0.929 1_555 1_555
C44 C43 1.356 1_555 1_555
H82 C44 0.930 1_555 1_555
C45 C40 1.395 1_555 1_555
H83 C45 0.928 1_555 1_555
C46 C47 1.396 1_555 1_555
C47 H84 0.930 1_555 1_555
C48 C47 1.395 1_555 1_555
H85 C48 0.929 1_555 1_555
C49 C48 1.395 1_555 1_555
C50 C49 1.396 1_555 1_555
H86 C50 0.930 1_555 1_555
C51 C46 1.395 1_555 1_555
H87 C51 0.930 1_555 1_555
C52 C46 1.540 1_555 1_555
H88 C52 0.960 1_555 1_555
H89 C52 0.960 1_555 1_555
H90 C52 1.224 1_555 1_555
C46A C47A 1.396 1_555 1_555
C47A H84A 0.930 1_555 1_555
C48A C47A 1.395 1_555 1_555
H85A C48A 0.929 1_555 1_555
C49A C48A 1.395 1_555 1_555
C50A C49A 1.396 1_555 1_555
H86A C50A 0.930 1_555 1_555
C51A C46A 1.395 1_555 1_555
H87A C51A 0.930 1_555 1_555
C52A C46A 1.540 1_555 1_555
H88A C52A 0.960 1_555 1_555
H89A C52A 0.960 1_555 1_555
H90A C52A 1.224 1_555 1_555
C26 C27 1.392 1_555 1_555
C32 C33 1.383 1_555 1_555
C38 C39 1.387 1_555 1_555
C44 C45 1.391 1_555 1_555
C50 C51 1.395 1_555 1_555
C50A C51A 1.395 1_555 1_555
#END

data_CSD_CIF_SOWFEP
_audit_creation_date 1999-03-02
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD SOWFEP
_database_code_depnum_ccdc_archive 'CCDC 105462'
_database_code_depnum_ccdc_fiz 'CSD 408630'
_chemical_formula_sum 'C15 H29 N1 O1 P1 Re1 S1'
_chemical_formula_moiety
;
C15 H29 N1 O1 P1 Re1 S1
;
_journal_coden_Cambridge 644
_journal_volume 53
_journal_year 1998
_journal_page_first 893
_journal_name_full 'Z.Naturforsch.,B:Chem.Sci. '
loop_
_publ_author_name
"N.Burzlaff"
"M.Hagel"
"W.A.Schenk"
_chemical_name_systematic
;
(η⁵-Cyclopentadienyl)-nitrosyl-methylthiolato-(tri-isopropylphosphino)-rhen
ium
;
_chemical_melting_point 397.15
_cell_volume    890.775
_exptl_crystal_colour 'brown'
_exptl_crystal_density_diffrn 1.822
_exptl_crystal_description 'prism'
_exptl_crystal_preparation 'acetonitrile'
_diffrn_ambient_temperature 173
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.0356
_refine_ls_wR_factor_gt 0.0356
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 21'
_symmetry_Int_Tables_number 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,1/2+y,-z
_cell_length_a 7.0515(7)
_cell_length_b 17.3469(10)
_cell_length_c 7.9727(7)
_cell_angle_alpha 90
_cell_angle_beta 114.021(7)
_cell_angle_gamma 90
_cell_formula_units_Z 2
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
N 0.68
O 0.68
P 1.05
Re 1.35
S 1.02
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Re1 Re 0.17145(4) 0.24992(5) 0.29836(4)
N1 N 0.1555(16) 0.2976(6) 0.4885(14)
O1 O 0.1438(16) 0.3260(6) 0.6199(13)
P1 P 0.1200(5) 0.3689(2) 0.1323(4)
S1 S 0.5324(4) 0.2472(7) 0.3797(4)
C1 C 0.6536(21) 0.1970(8) 0.5683(18)
H1 H 0.7803(77) 0.2242(27) 0.6477(59)
H2 H 0.690(13) 0.1462(21) 0.5365(19)
H3 H 0.5627(57) 0.1906(47) 0.6331(68)
C2 C 0.1094(22) 0.3507(8) -0.1032(18)
H4 H 0.0208(22) 0.3038(8) -0.1479(18)
C3 C 0.3183(22) 0.3278(8) -0.0964(19)
H5 H 0.3723(70) 0.2839(36) -0.013(10)
H6 H 0.4145(46) 0.3713(19) -0.052(13)
H7 H 0.3041(33) 0.3132(53) -0.2197(31)
C4 C -0.0016(26) 0.4142(10) -0.2488(19)
H8 H -0.042(16) 0.3927(21) -0.3724(19)
H9 H 0.0933(68) 0.4576(31) -0.232(10)
H10 H -0.125(11) 0.4321(49) -0.234(11)
C5 C 0.3273(18) 0.4398(8) 0.2319(16)
H11 H 0.4522(18) 0.4177(8) 0.2201(16)
C6 C 0.3913(21) 0.4537(8) 0.4433(16)
H12 H 0.464(14) 0.4081(26) 0.5122(20)
H13 H 0.2665(25) 0.4629(61) 0.4658(25)
H14 H 0.483(14) 0.4986(38) 0.4833(35)
C7 C 0.2934(28) 0.5179(10) 0.1434(21)
H15 H 0.236(18) 0.5119(10) 0.0096(22)
H16 H 0.4262(41) 0.5453(29) 0.185(13)
H17 H 0.196(15) 0.5473(27) 0.178(13)
C8 C -0.1259(19) 0.4212(8) 0.0878(16)
H18 H -0.1317(19) 0.4667(8) 0.0089(16)
C9 C -0.1455(22) 0.4508(10) 0.2580(21)
H19 H -0.2710(97) 0.4824(55) 0.2224(21)
H20 H -0.0235(86) 0.4820(53) 0.3298(81)
H21 H -0.155(17) 0.4071(10) 0.3322(78)
C10 C -0.3175(19) 0.3701(9) -0.0192(20)
H22 H -0.3775(98) 0.3516(49) 0.0648(36)
H23 H -0.2750(34) 0.3259(33) -0.072(12)
H24 H -0.4213(70) 0.4004(19) -0.1176(92)
C11 C -0.0579(12) 0.1574(5) 0.2618(12)
H25 H -0.1494(12) 0.1624(5) 0.3216(12)
C12 C 0.1381(13) 0.1200(5) 0.3336(11)
H26 H 0.2007(18) 0.0954(8) 0.4499(13)
C13 C 0.2241(12) 0.1256(6) 0.2010(14)
H27 H 0.3544(15) 0.1055(8) 0.2131(20)
C14 C 0.0813(14) 0.1665(6) 0.0473(10)
H28 H 0.0992(21) 0.1786(8) -0.0616(13)
C15 C -0.0930(11) 0.1862(5) 0.0848(11)
H29 H -0.2122(15) 0.2138(8) 0.0055(15)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Re1 N1 1.770 1_555 1_555
N1 O1 1.191 1_555 1_555
P1 Re1 2.399 1_555 1_555
S1 Re1 2.357 1_555 1_555
C1 S1 1.644 1_555 1_555
H1 C1 0.980 1_555 1_555
H2 C1 0.980 1_555 1_555
H3 C1 0.980 1_555 1_555
C2 P1 1.875 1_555 1_555
H4 C2 0.999 1_555 1_555
C3 C2 1.505 1_555 1_555
H5 C3 0.980 1_555 1_555
H6 C3 0.979 1_555 1_555
H7 C3 0.980 1_555 1_555
C4 C2 1.560 1_555 1_555
H8 C4 0.981 1_555 1_555
H9 C4 0.980 1_555 1_555
H10 C4 0.975 1_555 1_555
C5 P1 1.826 1_555 1_555
H11 C5 0.999 1_555 1_555
C6 C5 1.576 1_555 1_555
H12 C6 0.980 1_555 1_555
H13 C6 0.980 1_555 1_555
H14 C6 0.979 1_555 1_555
C7 C5 1.501 1_555 1_555
H15 C7 0.980 1_555 1_555
H16 C7 0.980 1_555 1_555
H17 C7 0.981 1_555 1_555
C8 P1 1.859 1_555 1_555
H18 C8 1.000 1_555 1_555
C9 C8 1.509 1_555 1_555
H19 C9 0.980 1_555 1_555
H20 C9 0.980 1_555 1_555
H21 C9 0.980 1_555 1_555
C10 C8 1.549 1_555 1_555
H22 C10 0.980 1_555 1_555
H23 C10 0.979 1_555 1_555
H24 C10 0.980 1_555 1_555
C11 Re1 2.212 1_555 1_555
H25 C11 0.950 1_555 1_555
C12 Re1 2.295 1_555 1_555
H26 C12 0.951 1_555 1_555
C13 Re1 2.372 1_555 1_555
H27 C13 0.950 1_555 1_555
C14 Re1 2.339 1_555 1_555
H28 C14 0.950 1_555 1_555
C15 Re1 2.239 1_555 1_555
H29 C15 0.950 1_555 1_555
C11 C12 1.419 1_555 1_555
C11 C15 1.421 1_555 1_555
C12 C13 1.420 1_555 1_555
C13 C14 1.419 1_555 1_555
C14 C15 1.420 1_555 1_555
#END

data_CSD_CIF_SOYMEY
_audit_creation_date 1992-10-19
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD SOYMEY
_chemical_formula_sum 'C38 H32 P2 Pt1'
_chemical_formula_moiety
;
C38 H32 P2 Pt1
;
_journal_coden_Cambridge 186
_journal_year 1992
_journal_page_first 851
_journal_name_full 'J.Chem.Soc.,Dalton Trans. '
loop_
_publ_author_name
"R.D.W.Kemmitt"
"S.Mason"
"J.Fawcett"
"D.R.Russell"
_chemical_name_systematic
;
cis-bis((Diphenylphosphinomethyl)phenyl-C,P)-platinum(ii)
;
_cell_volume   3114.184
_exptl_crystal_colour 'colorless'
_exptl_crystal_density_diffrn 1.59
_diffrn_ambient_temperature ?
_diffrn_special_details
;
The study was carried out at room temperature,in the range 283-303K

;
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.0279
_refine_ls_wR_factor_gt 0.0279
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'C 2/c'
_symmetry_Int_Tables_number 15
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2+x,1/2+y,z
3 -x,y,1/2-z
4 1/2-x,1/2+y,1/2-z
5 -x,-y,-z
6 -1/2-x,-1/2-y,-z
7 x,-y,-1/2+z
8 -1/2+x,-1/2-y,-1/2+z
_cell_length_a 18.993(24)
_cell_length_b 10.208(13)
_cell_length_c 16.075(8)
_cell_angle_alpha 90
_cell_angle_beta 87.73(6)
_cell_angle_gamma 90
_cell_formula_units_Z 4
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
P 1.05
Pt 1.50
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Pt1 Pt 0.00000 -0.08608(3) 0.25000
P1 P 0.09353(6) 0.04942(11) 0.22194(7)
C1 C 0.16774(23) -0.0628(4) 0.2336(3)
C2 C 0.07156(23) -0.2238(4) 0.20530(27)
C3 C 0.14405(24) -0.1934(4) 0.20025(28)
C4 C 0.19319(27) -0.2789(5) 0.1640(3)
C5 C 0.1714(3) -0.3959(5) 0.1301(3)
C6 C 0.1004(3) -0.4285(5) 0.13143(28)
C7 C 0.05184(27) -0.3430(5) 0.16908(28)
C8 C 0.10751(15) 0.1234(3) 0.11906(15)
C9 C 0.05222(15) 0.1189(3) 0.06451(15)
C10 C 0.06028(15) 0.1750(3) -0.01443(15)
C11 C 0.12361(15) 0.2356(3) -0.03884(15)
C12 C 0.17888(15) 0.2401(3) 0.01571(15)
C13 C 0.17083(15) 0.1840(3) 0.09465(15)
C14 C 0.10969(17) 0.18213(26) 0.29459(16)
C15 C 0.12309(17) 0.15072(26) 0.37691(16)
C16 C 0.13134(17) 0.25018(26) 0.43524(16)
C17 C 0.12619(17) 0.38104(26) 0.41125(16)
C18 C 0.11277(17) 0.41244(26) 0.32891(16)
C19 C 0.10452(17) 0.31299(26) 0.27057(16)
H1 H 0.18014(23) -0.0715(4) 0.2983(3)
H2 H 0.21351(23) -0.0281(4) 0.1982(3)
H3 H 0.24850(27) -0.2540(5) 0.1622(3)
H4 H 0.2098(3) -0.4623(5) 0.1023(3)
H5 H 0.0831(3) -0.5189(5) 0.10385(28)
H6 H -0.00330(27) -0.3691(5) 0.17053(28)
H7 H 0.00319(15) 0.0720(3) 0.08340(15)
H8 H 0.01748(15) 0.1715(3) -0.05666(15)
H9 H 0.12984(15) 0.2790(3) -0.09994(15)
H10 H 0.22793(15) 0.2870(3) -0.00319(15)
H11 H 0.21363(15) 0.1875(3) 0.13688(15)
H12 H 0.12710(17) 0.04940(26) 0.39551(16)
H13 H 0.14173(17) 0.22586(26) 0.49899(16)
H14 H 0.13258(17) 0.45804(26) 0.45640(16)
H15 H 0.10878(17) 0.51375(26) 0.31031(16)
H16 H 0.09415(17) 0.33729(26) 0.20683(16)
P1B P -0.09353(6) 0.04942(11) 0.27806(7)
C2B C -0.07156(23) -0.2238(4) 0.29470(27)
C1B C -0.16774(23) -0.0628(4) 0.2664(3)
C8B C -0.10751(15) 0.1234(3) 0.38094(15)
C14B C -0.10969(17) 0.18213(26) 0.20541(16)
C3B C -0.14405(24) -0.1934(4) 0.29975(28)
C7B C -0.05184(27) -0.3430(5) 0.33092(28)
H1B H -0.18014(23) -0.0715(4) 0.2017(3)
H2B H -0.21351(23) -0.0281(4) 0.3018(3)
C9B C -0.05222(15) 0.1189(3) 0.43549(15)
C13B C -0.17083(15) 0.1840(3) 0.40535(15)
C15B C -0.12309(17) 0.15072(26) 0.12309(16)
C19B C -0.10452(17) 0.31299(26) 0.22943(16)
C4B C -0.19319(27) -0.2789(5) 0.3360(3)
C6B C -0.1004(3) -0.4285(5) 0.36857(28)
H6B H 0.00330(27) -0.3691(5) 0.32947(28)
C10B C -0.06028(15) 0.1750(3) 0.51443(15)
H7B H -0.00319(15) 0.0720(3) 0.41660(15)
C12B C -0.17888(15) 0.2401(3) 0.48429(15)
H11B H -0.21363(15) 0.1875(3) 0.36312(15)
C16B C -0.13134(17) 0.25018(26) 0.06476(16)
H12B H -0.12710(17) 0.04940(26) 0.10449(16)
C18B C -0.11277(17) 0.41244(26) 0.17109(16)
H16B H -0.09415(17) 0.33729(26) 0.29317(16)
C5B C -0.1714(3) -0.3959(5) 0.3699(3)
H3B H -0.24850(27) -0.2540(5) 0.3378(3)
H5B H -0.0831(3) -0.5189(5) 0.39615(28)
C11B C -0.12361(15) 0.2356(3) 0.53884(15)
H8B H -0.01748(15) 0.1715(3) 0.55666(15)
H10B H -0.22793(15) 0.2870(3) 0.50319(15)
C17B C -0.12619(17) 0.38104(26) 0.08875(16)
H13B H -0.14173(17) 0.22586(26) 0.00101(16)
H15B H -0.10878(17) 0.51375(26) 0.18969(16)
H4B H -0.2098(3) -0.4623(5) 0.3977(3)
H9B H -0.12984(15) 0.2790(3) 0.59994(15)
H14B H -0.13258(17) 0.45804(26) 0.04360(16)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Pt1 P1 2.282 1_555 1_555
P1 C1 1.832 1_555 1_555
C1 C3 1.512 1_555 1_555
C2 Pt1 2.065 1_555 1_555
C3 C2 1.411 1_555 1_555
C4 C3 1.389 1_555 1_555
C5 C4 1.383 1_555 1_555
C6 C5 1.388 1_555 1_555
C7 C2 1.406 1_555 1_555
C8 P1 1.828 1_555 1_555
C9 C8 1.395 1_555 1_555
C10 C9 1.395 1_555 1_555
C11 C10 1.395 1_555 1_555
C12 C11 1.395 1_555 1_555
C13 C8 1.395 1_555 1_555
C14 P1 1.823 1_555 1_555
C15 C14 1.395 1_555 1_555
C16 C15 1.395 1_555 1_555
C17 C16 1.395 1_555 1_555
C18 C17 1.395 1_555 1_555
C19 C14 1.395 1_555 1_555
H1 C1 1.079 1_555 1_555
H2 C1 1.080 1_555 1_555
H3 C4 1.080 1_555 1_555
H4 C5 1.079 1_555 1_555
H5 C6 1.081 1_555 1_555
H6 C7 1.080 1_555 1_555
H7 C9 1.080 1_555 1_555
H8 C10 1.080 1_555 1_555
H9 C11 1.080 1_555 1_555
H10 C12 1.080 1_555 1_555
H11 C13 1.080 1_555 1_555
H12 C15 1.080 1_555 1_555
H13 C16 1.080 1_555 1_555
H14 C17 1.080 1_555 1_555
H15 C18 1.080 1_555 1_555
H16 C19 1.080 1_555 1_555
P1B Pt1 2.282 1_555 1_555
C2B Pt1 2.065 1_555 1_555
C1B P1B 1.832 1_555 1_555
C8B P1B 1.828 1_555 1_555
C14B P1B 1.823 1_555 1_555
C3B C2B 1.411 1_555 1_555
C7B C2B 1.406 1_555 1_555
H1B C1B 1.079 1_555 1_555
H2B C1B 1.080 1_555 1_555
C9B C8B 1.395 1_555 1_555
C13B C8B 1.395 1_555 1_555
C15B C14B 1.395 1_555 1_555
C19B C14B 1.395 1_555 1_555
C4B C3B 1.389 1_555 1_555
C6B C7B 1.391 1_555 1_555
H6B C7B 1.080 1_555 1_555
C10B C9B 1.395 1_555 1_555
H7B C9B 1.080 1_555 1_555
C12B C13B 1.395 1_555 1_555
H11B C13B 1.080 1_555 1_555
C16B C15B 1.395 1_555 1_555
H12B C15B 1.080 1_555 1_555
C18B C19B 1.395 1_555 1_555
H16B C19B 1.080 1_555 1_555
C5B C4B 1.383 1_555 1_555
H3B C4B 1.080 1_555 1_555
H5B C6B 1.081 1_555 1_555
C11B C10B 1.395 1_555 1_555
H8B C10B 1.080 1_555 1_555
H10B C12B 1.080 1_555 1_555
C17B C16B 1.395 1_555 1_555
H13B C16B 1.080 1_555 1_555
H15B C18B 1.080 1_555 1_555
H4B C5B 1.079 1_555 1_555
H9B C11B 1.080 1_555 1_555
H14B C17B 1.080 1_555 1_555
C6 C7 1.391 1_555 1_555
C12 C13 1.395 1_555 1_555
C18 C19 1.395 1_555 1_555
C1B C3B 1.512 1_555 1_555
C6B C5B 1.388 1_555 1_555
C12B C11B 1.395 1_555 1_555
C18B C17B 1.395 1_555 1_555
#END

data_CSD_CIF_SUPVAB
_audit_creation_date 2010-03-10
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD SUPVAB
_database_code_depnum_ccdc_archive 'CCDC 719070'
_chemical_formula_sum 'C9 H15 N4 O2 Re1'
_chemical_formula_moiety
;
C9 H15 N4 O2 Re1
;
_journal_coden_Cambridge 9
_journal_volume 48
_journal_year 2009
_journal_page_first 4963
_journal_name_full 'Inorg.Chem. '
loop_
_publ_author_name
"F.Zobi"
"O.Blacque"
"G.Steyl"
"B.Spingler"
"R.Alberto"
_chemical_name_systematic
;
Dicarbonyl-cyano-(1,4,7-triazacyclononane-N,N',N'')-rhenium(i)
;
_cell_volume    576.987
_exptl_crystal_colour 'colorless'
_exptl_crystal_density_diffrn 2.288
_exptl_crystal_description 'plate'
_exptl_crystal_preparation 'diethyl ether/methanol'
_diffrn_ambient_temperature 183
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.0272
_refine_ls_wR_factor_gt 0.0272
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 21'
_symmetry_Int_Tables_number 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,1/2+y,-z
_cell_length_a 7.1545(3)
_cell_length_b 11.6007(3)
_cell_length_c 7.3123(2)
_cell_angle_alpha 90
_cell_angle_beta 108.064(4)
_cell_angle_gamma 90
_cell_formula_units_Z 2
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
N 0.68
O 0.68
Re 1.51
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C 1.2299(15) 1.3213(9) 0.6741(14)
O1 O 1.2356(11) 1.4069(7) 0.7652(11)
C2 C 1.3776(16) 1.1127(9) 0.7258(15)
O2 O 1.5002(12) 1.0695(6) 0.8653(10)
C3 C 0.9668(15) 1.1293(8) 0.5826(13)
N1 N 0.8355(13) 1.0853(8) 0.6087(13)
C4 C 0.9670(16) 1.0792(9) 0.1523(16)
H1 H 0.86230 1.06970 0.21330
H2 H 0.94050 1.02500 0.04260
C5 C 0.9669(11) 1.1990(16) 0.083(1)
H3 H 0.83080 1.22180 0.01030
H4 H 1.04710 1.20310 -0.00560
C6 C 1.2023(16) 1.3711(10) 0.2242(18)
H5 H 1.14830 1.41400 0.10210
H6 H 1.23270 1.42710 0.33170
C7 C 1.3852(17) 1.3086(10) 0.2244(17)
H7 H 1.49420 1.36430 0.24200
H8 H 1.36360 1.26920 0.09940
C8 C 1.5066(15) 1.1108(8) 0.3335(15)
H9 H 1.57210 1.06590 0.45110
H10 H 1.60140 1.12280 0.26130
C9 C 1.3229(17) 1.0461(12) 0.2078(18)
H11 H 1.28220 1.07900 0.07640
H12 H 1.35640 0.96400 0.19820
N2 N 1.1546(13) 1.0541(9) 0.2890(13)
H13 H 1.14480 0.98400 0.34700
N3 N 1.0484(14) 1.2814(8) 0.2471(13)
H14 H 0.94390 1.32140 0.26740
N4 N 1.4386(11) 1.2216(6) 0.3839(10)
H15 H 1.54510 1.25280 0.47880
Re1 Re 1.21258(5) 1.19435(7) 0.51946(4)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
C1 O1 1.189 1_555 1_555
C2 O2 1.227 1_555 1_555
C3 N1 1.136 1_555 1_555
C4 H1 0.990 1_555 1_555
H2 C4 0.990 1_555 1_555
C5 C4 1.479 1_555 1_555
H3 C5 0.990 1_555 1_555
H4 C5 0.991 1_555 1_555
C6 H5 0.990 1_555 1_555
H6 C6 0.991 1_555 1_555
C7 C6 1.496 1_555 1_555
H7 C7 0.990 1_555 1_555
H8 C7 0.990 1_555 1_555
C8 H9 0.990 1_555 1_555
H10 C8 0.990 1_555 1_555
C9 C8 1.545 1_555 1_555
H11 C9 0.990 1_555 1_555
H12 C9 0.990 1_555 1_555
N2 C4 1.433 1_555 1_555
H13 N2 0.930 1_555 1_555
N3 C5 1.503 1_555 1_555
H14 N3 0.930 1_555 1_555
N4 C7 1.500 1_555 1_555
H15 N4 0.930 1_555 1_555
Re1 C1 1.837 1_555 1_555
C2 Re1 1.861 1_555 1_555
C3 Re1 2.092 1_555 1_555
C6 N3 1.561 1_555 1_555
C8 N4 1.461 1_555 1_555
C9 N2 1.501 1_555 1_555
N2 Re1 2.286 1_555 1_555
N3 Re1 2.217 1_555 1_555
N4 Re1 2.166 1_555 1_555
#END

data_CSD_CIF_TAJVIK
_audit_creation_date 2003-10-22
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD TAJVIK
_database_code_depnum_ccdc_archive 'CCDC 215825'
_chemical_formula_sum 'C40 H30 Si2'
_chemical_formula_moiety
;
C40 H30 Si2
;
_journal_coden_Cambridge 579
_journal_volume 22
_journal_year 2003
_journal_page_first 2014
_journal_name_full 'Organometallics '
loop_
_publ_author_name
"F.Carre"
"N.Devylder"
"S.G.Dutremez"
"C.Guerin"
"B.J.L.Henner"
"A.Jolivet"
"V.Tomberli"
"F.Dahan"
_chemical_name_systematic
;
1,4-bis(Triphenylsilyl)buta-1,3-diyne
;
_cell_volume  17116.266
_exptl_crystal_colour 'colorless'
_exptl_crystal_density_diffrn 1.155
_exptl_special_details
;
trigonal polymorph

;
_exptl_crystal_description 'parallelepiped'
_diffrn_ambient_temperature 293
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.0317
_refine_ls_wR_factor_gt 0.0317
_symmetry_cell_setting rhombohedral
_symmetry_space_group_name_H-M 'R -3'
_symmetry_Int_Tables_number 148
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -y,x-y,z
3 -x+y,-x,z
4 2/3+x,1/3+y,1/3+z
5 2/3-y,1/3+x-y,1/3+z
6 2/3-x+y,1/3-x,1/3+z
7 1/3+x,2/3+y,2/3+z
8 1/3-y,2/3+x-y,2/3+z
9 1/3-x+y,2/3-x,2/3+z
10 -x,-y,-z
11 y,-x+y,-z
12 x-y,x,-z
13 -2/3-x,-1/3-y,-1/3-z
14 -2/3+y,-1/3-x+y,-1/3-z
15 -2/3+x-y,-1/3+x,-1/3-z
16 -1/3-x,-2/3-y,-2/3-z
17 -1/3+y,-2/3-x+y,-2/3-z
18 -1/3+x-y,-2/3+x,-2/3-z
_cell_length_a 14.2493(6)
_cell_length_b 14.2493(6)
_cell_length_c 97.340(6)
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_formula_units_Z 21
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
Si 1.20
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si1 Si 0.66670 0.33330 0.151332(5)
C1 C 0.6330(1) 0.43832(9) 0.157118(12)
C2 C 0.68654(9) 0.50842(9) 0.167953(12)
H1 H 0.74150 0.50430 0.17260
C3 C 0.65826(10) 0.58467(9) 0.171922(12)
H2 H 0.69430 0.63150 0.17920
C4 C 0.57595(10) 0.59095(10) 0.165030(12)
H3 H 0.55680 0.64180 0.16770
C5 C 0.52249(9) 0.52072(9) 0.154162(13)
H4 H 0.46750 0.52480 0.14950
C6 C 0.55090(9) 0.44487(10) 0.150220(12)
H5 H 0.51500 0.39820 0.14290
C7 C 0.66670 0.33330 0.132561(17)
C8 C 0.66670 0.33330 0.120241(18)
C9 C 0.66670 0.33330 0.106065(17)
C10 C 0.66670 0.33330 0.093979(18)
Si2 Si 0.66670 0.33330 0.074998(5)
C11 C 0.69102(10) 0.22283(9) 0.069624(12)
C12 C 0.65805(10) 0.17405(10) 0.056845(12)
H6 H 0.62180 0.19590 0.05090
C13 C 0.67929(10) 0.09227(10) 0.052991(13)
H7 H 0.65730 0.05960 0.04440
C14 C 0.73365(10) 0.05922(10) 0.061995(13)
H8 H 0.74800 0.00480 0.05940
C15 C 0.76597(10) 0.10789(10) 0.074740(12)
H9 H 0.80200 0.08600 0.08080
C16 C 0.74469(10) 0.18942(10) 0.078571(13)
H10 H 0.76650 0.22180 0.08720
Si3 Si 0.66670 0.33330 0.010384(5)
C17 C 0.56152(10) 0.19702(10) 0.016897(13)
C18 C 0.59149(12) 0.14337(11) 0.026311(13)
H11 H 0.66350 0.17380 0.02900
C19 C 0.51395(10) 0.04436(10) 0.031729(14)
H12 H 0.53410 0.00850 0.03800
C20 C 0.40632(10) -0.00101(11) 0.027723(14)
H13 H 0.35430 -0.06730 0.03130
C21 C 0.37634(10) 0.05255(10) 0.018331(13)
H14 H 0.30430 0.02210 0.01560
C22 C 0.45417(10) 0.15174(10) 0.012974(14)
H15 H 0.43400 0.18780 0.00670
C23 C 0.66670 0.33330 -0.008580(18)
C24 C 0.66670 0.33330 -0.020553(18)
C25 C 0.66670 0.33330 -0.03499(2)
C26 C 0.66670 0.33330 -0.04735(2)
Si4 Si 0.66670 0.33330 -0.066323(5)
C27 C 0.52861(9) 0.29897(9) -0.071842(11)
C28 C 0.47367(9) 0.22596(9) -0.082343(11)
H16 H 0.50580 0.19140 -0.08680
C29 C 0.37085(9) 0.2042(1) -0.086252(13)
H17 H 0.33440 0.15560 -0.09330
C30 C 0.32272(10) 0.2554(1) -0.079539(12)
H18 H 0.25380 0.24060 -0.08210
C31 C 0.37712(10) 0.32858(10) -0.069015(13)
H19 H 0.34490 0.36300 -0.06460
C32 C 0.48033(9) 0.35026(10) -0.065164(12)
H20 H 0.51690 0.39910 -0.05810
Si5 Si 0.66670 0.33330 0.445191(5)
C33 C 0.55777(9) 0.19907(9) 0.451677(11)
C34 C 0.50970(9) 0.18951(9) 0.464424(12)
H21 H 0.53080 0.25080 0.46980
C35 C 0.43022(9) 0.08854(10) 0.469178(13)
H22 H 0.39830 0.08230 0.47770
C36 C 0.39874(10) -0.00272(10) 0.461136(13)
H23 H 0.34530 -0.07010 0.46430
C37 C 0.44639(9) 0.00587(10) 0.448438(12)
H24 H 0.42530 -0.05560 0.44310
C38 C 0.52603(10) 0.10700(9) 0.443686(13)
H25 H 0.55800 0.11300 0.43520
C39 C 0.66670 0.33330 0.426105(17)
C40 C 0.66670 0.33330 0.414057(16)
C41 C 0.66670 0.33330 0.399821(17)
C42 C 0.66670 0.33330 0.387613(17)
Si6 Si 0.66670 0.33330 0.368655(5)
C43 C 0.77274(9) 0.47165(9) 0.362854(11)
C44 C 0.79458(10) 0.56346(9) 0.370306(12)
H26 H 0.75720 0.55680 0.37840
C45 C 0.87226(10) 0.66538(10) 0.365646(13)
H27 H 0.88690 0.72690 0.37060
C46 C 0.9279(1) 0.67543(10) 0.353576(12)
H28 H 0.97990 0.74360 0.35050
C47 C 0.90612(10) 0.58357(11) 0.346085(13)
H29 H 0.94340 0.59040 0.33800
C48 C 0.82837(9) 0.48127(10) 0.350739(12)
H30 H 0.81380 0.41970 0.34580
Si7 Si 0.66670 0.33330 -0.128505(5)
C49 C 0.63445(9) 0.44029(9) -0.123015(11)
C50 C 0.5504(1) 0.41351(10) -0.113808(12)
H31 H 0.50790 0.34220 -0.11090
C51 C 0.52971(10) 0.49327(10) -0.108951(12)
H32 H 0.47350 0.47530 -0.10280
C52 C 0.59314(10) 0.59967(10) -0.113349(12)
H33 H 0.57930 0.65300 -0.11010
C53 C 0.67769(10) 0.6265(1) -0.122598(12)
H34 H 0.72030 0.69770 -0.12550
C54 C 0.69815(10) 0.54673(9) -0.127399(12)
H35 H 0.75450 0.56460 -0.13360
C55 C 0.66670 0.33330 -0.147319(17)
C56 C 0.66670 0.33330 -0.159649(17)
C1A C 0.56168(10) 0.19468(9) 0.157118(12)
C2A C 0.49158(9) 0.17812(9) 0.167953(12)
H1A H 0.49570 0.23720 0.17260
C3A C 0.41533(10) 0.07359(9) 0.171922(12)
H2A H 0.36850 0.06280 0.17920
C4A C 0.40905(10) -0.0150(1) 0.165030(12)
H3A H 0.35820 -0.08500 0.16770
C5A C 0.47928(9) 0.00177(9) 0.154162(13)
H4A H 0.47520 -0.05730 0.14950
C6A C 0.55513(9) 0.10603(10) 0.150220(12)
H5A H 0.60180 0.11680 0.14290
C1B C 0.80532(10) 0.36700(9) 0.157118(12)
C2B C 0.82188(9) 0.31346(9) 0.167953(12)
H1B H 0.76280 0.25850 0.17260
C3B C 0.92641(10) 0.34174(9) 0.171922(12)
H2B H 0.93720 0.30570 0.17920
C4B C 1.0150(1) 0.42405(10) 0.165030(12)
H3B H 1.08500 0.44320 0.16770
C5B C 0.99823(9) 0.47751(9) 0.154162(13)
H4B H 1.05730 0.53250 0.14950
C6B C 0.89397(9) 0.4491(1) 0.150220(12)
H5B H 0.88320 0.48500 0.14290
C11A C 0.77717(10) 0.46819(9) 0.069624(12)
C12A C 0.82595(10) 0.4840(1) 0.056845(12)
H6A H 0.80410 0.42590 0.05090
C13A C 0.90773(10) 0.58702(10) 0.052991(13)
H7A H 0.94040 0.59770 0.04440
C14A C 0.94078(10) 0.67443(10) 0.061995(13)
H8A H 0.99520 0.74320 0.05940
C15A C 0.89211(10) 0.65808(10) 0.074740(12)
H9A H 0.91400 0.71600 0.08080
C16A C 0.81058(10) 0.55527(10) 0.078571(13)
H10A H 0.77820 0.54470 0.08720
C11B C 0.53181(10) 0.30898(9) 0.069624(12)
C12B C 0.5160(1) 0.34195(10) 0.056845(12)
H6B H 0.57410 0.37820 0.05090
C13B C 0.41298(10) 0.32071(10) 0.052991(13)
H7B H 0.40230 0.34270 0.04440
C14B C 0.32557(10) 0.26635(10) 0.061995(13)
H8B H 0.25680 0.25200 0.05940
C15B C 0.34192(10) 0.23403(10) 0.074740(12)
H9B H 0.28400 0.19800 0.08080
C16B C 0.44473(10) 0.25531(10) 0.078571(13)
H10B H 0.45530 0.23350 0.08720
C17A C 0.80298(10) 0.3645(1) 0.016897(13)
C18A C 0.85663(12) 0.44812(11) 0.026311(13)
H11A H 0.82620 0.48970 0.02900
C19A C 0.95564(10) 0.46959(10) 0.031729(14)
H12A H 0.99150 0.52560 0.03800
C20A C 1.00101(10) 0.40733(11) 0.027723(14)
H13A H 1.06730 0.42160 0.03130
C21A C 0.94745(10) 0.32379(10) 0.018331(13)
H14A H 0.97790 0.28220 0.01560
C22A C 0.84826(10) 0.30243(10) 0.012974(14)
H15A H 0.81220 0.24620 0.00670
C17B C 0.6355(1) 0.43848(10) 0.016897(13)
C18B C 0.55188(12) 0.40851(11) 0.026311(13)
H11B H 0.51030 0.33650 0.02900
C19B C 0.53041(10) 0.48605(10) 0.031729(14)
H12B H 0.47440 0.46590 0.03800
C20B C 0.59267(10) 0.59368(11) 0.027723(14)
H13B H 0.57840 0.64570 0.03130
C21B C 0.67621(10) 0.62366(10) 0.018331(13)
H14B H 0.71780 0.69570 0.01560
C22B C 0.69757(10) 0.54583(10) 0.012974(14)
H15B H 0.75380 0.56600 0.00670
C27A C 0.70103(9) 0.22964(9) -0.071842(11)
C28A C 0.77404(9) 0.24771(9) -0.082343(11)
H16A H 0.80860 0.31440 -0.08680
C29A C 0.79580(9) 0.16665(10) -0.086252(13)
H17A H 0.84440 0.17880 -0.09330
C30A C 0.7446(1) 0.06732(10) -0.079539(12)
H18A H 0.75940 0.01320 -0.08210
C31A C 0.67142(10) 0.04854(10) -0.069015(13)
H19A H 0.63700 -0.01810 -0.06460
C32A C 0.64974(9) 0.13007(10) -0.065164(12)
H20A H 0.60090 0.11780 -0.05810
C27B C 0.77036(9) 0.47139(9) -0.071842(11)
C28B C 0.75229(9) 0.52633(9) -0.082343(11)
H16B H 0.68560 0.49420 -0.08680
C29B C 0.83335(9) 0.62915(10) -0.086252(13)
H17B H 0.82120 0.66560 -0.09330
C30B C 0.93268(10) 0.67728(10) -0.079539(12)
H18B H 0.98680 0.74620 -0.08210
C31B C 0.95146(10) 0.62288(10) -0.069015(13)
H19B H 1.01810 0.65510 -0.06460
C32B C 0.86993(9) 0.51967(10) -0.065164(12)
H20B H 0.88220 0.48310 -0.05810
C33A C 0.80093(9) 0.35870(9) 0.451677(11)
C34A C 0.81049(9) 0.32019(9) 0.464424(12)
H21A H 0.74920 0.28000 0.46980
C35A C 0.91146(9) 0.34168(10) 0.469178(13)
H22A H 0.91770 0.31600 0.47770
C36A C 1.00272(10) 0.40146(10) 0.461136(13)
H23A H 1.07010 0.41540 0.46430
C37A C 0.99413(9) 0.44052(10) 0.448438(12)
H24A H 1.05560 0.48090 0.44310
C38A C 0.8930(1) 0.41903(9) 0.443686(13)
H25A H 0.88700 0.44500 0.43520
C33B C 0.64130(9) 0.44223(9) 0.451677(11)
C34B C 0.67981(9) 0.49030(9) 0.464424(12)
H21B H 0.72000 0.46920 0.46980
C35B C 0.65832(9) 0.56978(10) 0.469178(13)
H22B H 0.68400 0.60170 0.47770
C36B C 0.59854(10) 0.60126(10) 0.461136(13)
H23B H 0.58460 0.65470 0.46430
C37B C 0.55948(9) 0.55361(10) 0.448438(12)
H24B H 0.51910 0.57470 0.44310
C38B C 0.58097(10) 0.47397(9) 0.443686(13)
H25B H 0.55500 0.44200 0.43520
C43A C 0.52835(9) 0.30109(9) 0.362854(11)
C44A C 0.43654(10) 0.23112(9) 0.370306(12)
H26A H 0.44320 0.20040 0.37840
C45A C 0.33462(10) 0.20688(10) 0.365646(13)
H27A H 0.27310 0.16000 0.37060
C46A C 0.32457(10) 0.25247(10) 0.353576(12)
H28A H 0.25640 0.23630 0.35050
C47A C 0.41643(10) 0.32255(11) 0.346085(13)
H29A H 0.40960 0.35300 0.33800
C48A C 0.51873(9) 0.3471(1) 0.350739(12)
H30A H 0.58030 0.39410 0.34580
C43B C 0.69891(9) 0.22726(9) 0.362854(11)
C44B C 0.76888(10) 0.20542(9) 0.370306(12)
H26B H 0.79960 0.24280 0.37840
C45B C 0.79312(10) 0.12774(10) 0.365646(13)
H27B H 0.84000 0.11310 0.37060
C46B C 0.74753(10) 0.0721(1) 0.353576(12)
H28B H 0.76370 0.02010 0.35050
C47B C 0.67745(10) 0.09388(11) 0.346085(13)
H29B H 0.64700 0.05660 0.33800
C48B C 0.65290(9) 0.17163(10) 0.350739(12)
H30B H 0.60590 0.18620 0.34580
C49A C 0.55971(9) 0.19416(9) -0.123015(11)
C50A C 0.58649(10) 0.13689(10) -0.113808(12)
H31A H 0.65780 0.16570 -0.11090
C51A C 0.50673(10) 0.03644(10) -0.108951(12)
H32A H 0.52470 -0.00180 -0.10280
C52A C 0.40033(10) -0.00653(10) -0.113349(12)
H33A H 0.34700 -0.07370 -0.11010
C53A C 0.3735(1) 0.05119(10) -0.122598(12)
H34A H 0.30230 0.02260 -0.12550
C54A C 0.45327(10) 0.15142(9) -0.127399(12)
H35A H 0.43540 0.18990 -0.13360
C49B C 0.80584(9) 0.36555(9) -0.123015(11)
C50B C 0.86311(10) 0.4496(1) -0.113808(12)
H31B H 0.83430 0.49210 -0.11090
C51B C 0.96356(10) 0.47029(10) -0.108951(12)
H32B H 1.00180 0.52650 -0.10280
C52B C 1.00653(10) 0.40686(10) -0.113349(12)
H33B H 1.07370 0.42070 -0.11010
C53B C 0.94881(10) 0.32231(10) -0.122598(12)
H34B H 0.97740 0.27970 -0.12550
C54B C 0.84858(10) 0.30185(9) -0.127399(12)
H35B H 0.81010 0.24550 -0.13360
C56L C 0.66663 0.33337 -0.173684(17)
C55L C 0.66663 0.33337 -0.186014(17)
Si7L Si 0.66663 0.33337 -0.204828(5)
C49L C 0.698883(90) 0.226377(90) -0.210318(11)
C50L C 0.782933(100) 0.253157(100) -0.219525(12)
H31L H 0.82543 0.32447 -0.22243
C51L C 0.803623(100) 0.173397(100) -0.224382(12)
H32L H 0.85983 0.19137 -0.23053
C52L C 0.740193(100) 0.066997(100) -0.219984(12)
H33L H 0.75403 0.01367 -0.22323
C53L C 0.655643(100) 0.040167(100) -0.210735(12)
H34L H 0.61303 -0.03103 -0.20783
C54L C 0.635183(100) 0.119937(90) -0.205934(12)
H35L H 0.57883 0.10207 -0.19973
C49M C 0.773623(90) 0.472507(90) -0.210318(11)
C50M C 0.746843(100) 0.529777(100) -0.219525(12)
H31M H 0.67553 0.50097 -0.22243
C51M C 0.826603(100) 0.630227(100) -0.224382(12)
H32M H 0.80863 0.66847 -0.23053
C52M C 0.933003(100) 0.673197(100) -0.219984(12)
H33M H 0.98633 0.74037 -0.22323
C53M C 0.959833(100) 0.615477(100) -0.210735(12)
H34M H 1.03103 0.64407 -0.20783
C54M C 0.880063(100) 0.515247(90) -0.205934(12)
H35M H 0.89793 0.47677 -0.19973
C49N C 0.527493(90) 0.301117(90) -0.210318(11)
C50N C 0.470223(100) 0.217067(100) -0.219525(12)
H31N H 0.49903 0.17457 -0.22243
C51N C 0.369773(100) 0.196377(100) -0.224382(12)
H32N H 0.33153 0.14017 -0.23053
C52N C 0.326803(100) 0.259807(100) -0.219984(12)
H33N H 0.25963 0.24597 -0.22323
C53N C 0.384523(100) 0.344357(100) -0.210735(12)
H34N H 0.35593 0.38697 -0.20783
C54N C 0.484753(100) 0.364817(90) -0.205934(12)
H35N H 0.52323 0.42117 -0.19973
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Si1 C1 1.872 1_555 1_555
C1 C2 1.389 1_555 1_555
C2 H1 0.931 1_555 1_555
C3 C2 1.389 1_555 1_555
H2 C3 0.932 1_555 1_555
C4 C3 1.392 1_555 1_555
H3 C4 0.930 1_555 1_555
C5 C4 1.392 1_555 1_555
H4 C5 0.932 1_555 1_555
C6 C1 1.392 1_555 1_555
H5 C6 0.934 1_555 1_555
C7 Si1 1.827 1_555 1_555
C8 C7 1.199 1_555 1_555
C9 C8 1.380 1_555 1_555
C10 C9 1.176 1_555 1_555
Si2 C10 1.848 1_555 1_555
C11 Si2 1.849 1_555 1_555
C12 C11 1.387 1_555 1_555
H6 C12 0.927 1_555 1_555
C13 C12 1.394 1_555 1_555
H7 C13 0.932 1_555 1_555
C14 C13 1.398 1_555 1_555
H8 C14 0.930 1_555 1_555
C15 C14 1.383 1_555 1_555
H9 C15 0.932 1_555 1_555
C16 C11 1.391 1_555 1_555
H10 C16 0.934 1_555 1_555
Si3 C17 1.873 1_555 1_555
C17 C18 1.390 1_555 1_555
C18 H11 0.930 1_555 1_555
C19 C18 1.389 1_555 1_555
H12 C19 0.929 1_555 1_555
C20 C19 1.389 1_555 1_555
H13 C20 0.929 1_555 1_555
C21 C20 1.388 1_555 1_555
H14 C21 0.931 1_555 1_555
C22 C17 1.384 1_555 1_555
H15 C22 0.931 1_555 1_555
C23 Si3 1.846 1_555 1_555
C24 C23 1.165 1_555 1_555
C25 C24 1.405 1_555 1_555
C26 C25 1.203 1_555 1_555
Si4 C26 1.847 1_555 1_555
C27 Si4 1.854 1_555 1_555
C28 C27 1.388 1_555 1_555
H16 C28 0.930 1_555 1_555
C29 C28 1.390 1_555 1_555
H17 C29 0.928 1_555 1_555
C30 C29 1.389 1_555 1_555
H18 C30 0.929 1_555 1_555
C31 C30 1.389 1_555 1_555
H19 C31 0.928 1_555 1_555
C32 C27 1.390 1_555 1_555
H20 C32 0.931 1_555 1_555
Si5 C33 1.870 1_555 1_555
C33 C34 1.391 1_555 1_555
C34 H21 0.930 1_555 1_555
C35 C34 1.392 1_555 1_555
H22 C35 0.929 1_555 1_555
C36 C35 1.386 1_555 1_555
H23 C36 0.930 1_555 1_555
C37 C36 1.386 1_555 1_555
H24 C37 0.930 1_555 1_555
C38 C33 1.392 1_555 1_555
H25 C38 0.926 1_555 1_555
C39 Si5 1.858 1_555 1_555
C40 C39 1.173 1_555 1_555
C41 C40 1.386 1_555 1_555
C42 C41 1.188 1_555 1_555
Si6 C42 1.845 1_555 1_555
C43 Si6 1.873 1_555 1_555
C44 C43 1.388 1_555 1_555
H26 C44 0.929 1_555 1_555
C45 C44 1.390 1_555 1_555
H27 C45 0.928 1_555 1_555
C46 C45 1.384 1_555 1_555
H28 C46 0.929 1_555 1_555
C47 C46 1.391 1_555 1_555
H29 C47 0.927 1_555 1_555
C48 C43 1.389 1_555 1_555
H30 C48 0.928 1_555 1_555
Si7 C49 1.877 1_555 1_555
C49 C50 1.388 1_555 1_555
C50 H31 0.930 1_555 1_555
C51 C50 1.392 1_555 1_555
H32 C51 0.928 1_555 1_555
C52 C51 1.389 1_555 1_555
H33 C52 0.931 1_555 1_555
C53 C52 1.396 1_555 1_555
H34 C53 0.928 1_555 1_555
C54 C49 1.389 1_555 1_555
H35 C54 0.932 1_555 1_555
C55 Si7 1.831 1_555 1_555
C56 C55 1.200 1_555 1_555
C1A Si1 1.871 1_555 1_555
C2A C1A 1.389 1_555 1_555
H1A C2A 0.931 1_555 1_555
C3A C2A 1.389 1_555 1_555
H2A C3A 0.932 1_555 1_555
C4A C3A 1.392 1_555 1_555
H3A C4A 0.930 1_555 1_555
C5A C4A 1.392 1_555 1_555
H4A C5A 0.932 1_555 1_555
C6A C1A 1.392 1_555 1_555
H5A C6A 0.934 1_555 1_555
C1B Si1 1.871 1_555 1_555
C2B C1B 1.389 1_555 1_555
H1B C2B 0.931 1_555 1_555
C3B C2B 1.389 1_555 1_555
H2B C3B 0.932 1_555 1_555
C4B C3B 1.392 1_555 1_555
H3B C4B 0.930 1_555 1_555
C5B C4B 1.392 1_555 1_555
H4B C5B 0.932 1_555 1_555
C6B C1B 1.392 1_555 1_555
H5B C6B 0.934 1_555 1_555
C11A Si2 1.849 1_555 1_555
C12A C11A 1.387 1_555 1_555
H6A C12A 0.927 1_555 1_555
C13A C12A 1.394 1_555 1_555
H7A C13A 0.932 1_555 1_555
C14A C13A 1.398 1_555 1_555
H8A C14A 0.930 1_555 1_555
C15A C14A 1.383 1_555 1_555
H9A C15A 0.932 1_555 1_555
C16A C11A 1.391 1_555 1_555
H10A C16A 0.934 1_555 1_555
C11B Si2 1.850 1_555 1_555
C12B C11B 1.387 1_555 1_555
H6B C12B 0.927 1_555 1_555
C13B C12B 1.394 1_555 1_555
H7B C13B 0.932 1_555 1_555
C14B C13B 1.398 1_555 1_555
H8B C14B 0.930 1_555 1_555
C15B C14B 1.383 1_555 1_555
H9B C15B 0.932 1_555 1_555
C16B C11B 1.391 1_555 1_555
H10B C16B 0.934 1_555 1_555
C17A Si3 1.873 1_555 1_555
C18A C17A 1.390 1_555 1_555
H11A C18A 0.930 1_555 1_555
C19A C18A 1.389 1_555 1_555
H12A C19A 0.929 1_555 1_555
C20A C19A 1.389 1_555 1_555
H13A C20A 0.929 1_555 1_555
C21A C20A 1.388 1_555 1_555
H14A C21A 0.931 1_555 1_555
C22A C17A 1.384 1_555 1_555
H15A C22A 0.931 1_555 1_555
C17B Si3 1.874 1_555 1_555
C18B C17B 1.390 1_555 1_555
H11B C18B 0.930 1_555 1_555
C19B C18B 1.389 1_555 1_555
H12B C19B 0.929 1_555 1_555
C20B C19B 1.389 1_555 1_555
H13B C20B 0.929 1_555 1_555
C21B C20B 1.388 1_555 1_555
H14B C21B 0.931 1_555 1_555
C22B C17B 1.384 1_555 1_555
H15B C22B 0.931 1_555 1_555
C27A Si4 1.853 1_555 1_555
C28A C27A 1.388 1_555 1_555
H16A C28A 0.930 1_555 1_555
C29A C28A 1.390 1_555 1_555
H17A C29A 0.928 1_555 1_555
C30A C29A 1.389 1_555 1_555
H18A C30A 0.929 1_555 1_555
C31A C30A 1.389 1_555 1_555
H19A C31A 0.928 1_555 1_555
C32A C27A 1.390 1_555 1_555
H20A C32A 0.931 1_555 1_555
C27B Si4 1.854 1_555 1_555
C28B C27B 1.388 1_555 1_555
H16B C28B 0.930 1_555 1_555
C29B C28B 1.390 1_555 1_555
H17B C29B 0.928 1_555 1_555
C30B C29B 1.389 1_555 1_555
H18B C30B 0.929 1_555 1_555
C31B C30B 1.389 1_555 1_555
H19B C31B 0.928 1_555 1_555
C32B C27B 1.390 1_555 1_555
H20B C32B 0.931 1_555 1_555
C33A Si5 1.870 1_555 1_555
C34A C33A 1.391 1_555 1_555
H21A C34A 0.930 1_555 1_555
C35A C34A 1.392 1_555 1_555
H22A C35A 0.929 1_555 1_555
C36A C35A 1.386 1_555 1_555
H23A C36A 0.930 1_555 1_555
C37A C36A 1.386 1_555 1_555
H24A C37A 0.930 1_555 1_555
C38A C33A 1.392 1_555 1_555
H25A C38A 0.926 1_555 1_555
C33B Si5 1.871 1_555 1_555
C34B C33B 1.391 1_555 1_555
H21B C34B 0.930 1_555 1_555
C35B C34B 1.392 1_555 1_555
H22B C35B 0.929 1_555 1_555
C36B C35B 1.386 1_555 1_555
H23B C36B 0.930 1_555 1_555
C37B C36B 1.386 1_555 1_555
H24B C37B 0.930 1_555 1_555
C38B C33B 1.392 1_555 1_555
H25B C38B 0.926 1_555 1_555
C43A Si6 1.874 1_555 1_555
C44A C43A 1.388 1_555 1_555
H26A C44A 0.929 1_555 1_555
C45A C44A 1.390 1_555 1_555
H27A C45A 0.928 1_555 1_555
C46A C45A 1.384 1_555 1_555
H28A C46A 0.929 1_555 1_555
C47A C46A 1.391 1_555 1_555
H29A C47A 0.927 1_555 1_555
C48A C43A 1.389 1_555 1_555
H30A C48A 0.928 1_555 1_555
C43B Si6 1.872 1_555 1_555
C44B C43B 1.388 1_555 1_555
H26B C44B 0.929 1_555 1_555
C45B C44B 1.390 1_555 1_555
H27B C45B 0.928 1_555 1_555
C46B C45B 1.384 1_555 1_555
H28B C46B 0.929 1_555 1_555
C47B C46B 1.391 1_555 1_555
H29B C47B 0.927 1_555 1_555
C48B C43B 1.389 1_555 1_555
H30B C48B 0.928 1_555 1_555
C49A Si7 1.876 1_555 1_555
C50A C49A 1.388 1_555 1_555
H31A C50A 0.930 1_555 1_555
C51A C50A 1.392 1_555 1_555
H32A C51A 0.928 1_555 1_555
C52A C51A 1.389 1_555 1_555
H33A C52A 0.931 1_555 1_555
C53A C52A 1.396 1_555 1_555
H34A C53A 0.928 1_555 1_555
C54A C49A 1.389 1_555 1_555
H35A C54A 0.932 1_555 1_555
C49B Si7 1.875 1_555 1_555
C50B C49B 1.388 1_555 1_555
H31B C50B 0.930 1_555 1_555
C51B C50B 1.392 1_555 1_555
H32B C51B 0.928 1_555 1_555
C52B C51B 1.389 1_555 1_555
H33B C52B 0.931 1_555 1_555
C53B C52B 1.396 1_555 1_555
H34B C53B 0.928 1_555 1_555
C54B C49B 1.389 1_555 1_555
H35B C54B 0.932 1_555 1_555
C56L C56 1.366 1_555 1_555
C55L C56L 1.200 1_555 1_555
Si7L C55L 1.831 1_555 1_555
C49L Si7L 1.877 1_555 1_555
C50L C49L 1.388 1_555 1_555
H31L C50L 0.930 1_555 1_555
C51L C50L 1.392 1_555 1_555
H32L C51L 0.928 1_555 1_555
C52L C51L 1.389 1_555 1_555
H33L C52L 0.931 1_555 1_555
C53L C52L 1.396 1_555 1_555
H34L C53L 0.928 1_555 1_555
C54L C49L 1.389 1_555 1_555
H35L C54L 0.932 1_555 1_555
C49M Si7L 1.876 1_555 1_555
C50M C49M 1.388 1_555 1_555
H31M C50M 0.930 1_555 1_555
C51M C50M 1.392 1_555 1_555
H32M C51M 0.928 1_555 1_555
C52M C51M 1.389 1_555 1_555
H33M C52M 0.931 1_555 1_555
C53M C52M 1.396 1_555 1_555
H34M C53M 0.928 1_555 1_555
C54M C49M 1.389 1_555 1_555
H35M C54M 0.932 1_555 1_555
C49N Si7L 1.875 1_555 1_555
C50N C49N 1.388 1_555 1_555
H31N C50N 0.930 1_555 1_555
C51N C50N 1.392 1_555 1_555
H32N C51N 0.928 1_555 1_555
C52N C51N 1.389 1_555 1_555
H33N C52N 0.931 1_555 1_555
C53N C52N 1.396 1_555 1_555
H34N C53N 0.928 1_555 1_555
C54N C49N 1.389 1_555 1_555
H35N C54N 0.932 1_555 1_555
C5 C6 1.384 1_555 1_555
C15 C16 1.390 1_555 1_555
C21 C22 1.390 1_555 1_555
C31 C32 1.394 1_555 1_555
C37 C38 1.394 1_555 1_555
C47 C48 1.394 1_555 1_555
C53 C54 1.388 1_555 1_555
C5A C6A 1.384 1_555 1_555
C5B C6B 1.384 1_555 1_555
C15A C16A 1.390 1_555 1_555
C15B C16B 1.390 1_555 1_555
C21A C22A 1.390 1_555 1_555
C21B C22B 1.390 1_555 1_555
C31A C32A 1.394 1_555 1_555
C31B C32B 1.394 1_555 1_555
C37A C38A 1.394 1_555 1_555
C37B C38B 1.394 1_555 1_555
C47A C48A 1.394 1_555 1_555
C47B C48B 1.394 1_555 1_555
C53A C54A 1.388 1_555 1_555
C53B C54B 1.388 1_555 1_555
C53L C54L 1.388 1_555 1_555
C53M C54M 1.388 1_555 1_555
C53N C54N 1.388 1_555 1_555
#END

data_CSD_CIF_TAKDEO
_audit_creation_date 1996-12-03
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD TAKDEO
_chemical_formula_sum 'C60 H105 N3 Si6'
_chemical_formula_moiety
;
C60 H105 N3 Si6
;
_journal_coden_Cambridge 579
_journal_volume 15
_journal_year 1996
_journal_page_first 2170
_journal_name_full 'Organometallics '
loop_
_publ_author_name
"M.Suginome"
"H.Oike"
"P.H.Shuff"
"Y.Ito"
_chemical_name_systematic
;
2,8,14-tris(2,6-Di-isopropylphenylimino)-1,1,3,3,7,7,9,9,13,13,15,15-dodecamet
hyl-1,3,7,9,13,15-hexasilacyclo-octadecane
;
_chemical_melting_point 429.15
_cell_volume   6908.001
_exptl_crystal_colour 'yellow'
_exptl_crystal_density_diffrn 1.0
_exptl_special_details
;
Melting point range 429.15-430.15K

;
_diffrn_ambient_temperature ?
_diffrn_special_details
;
The study was carried out at room temperature,in the range 283-303K

;
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.039
_refine_ls_wR_factor_gt 0.039
_symmetry_cell_setting orthorhombic
_symmetry_space_group_name_H-M 'P n a 21'
_symmetry_Int_Tables_number 33
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,1/2+z
3 1/2-x,1/2+y,1/2+z
4 1/2+x,1/2-y,z
_cell_length_a 18.862(4)
_cell_length_b 26.369(4)
_cell_length_c 13.889(3)
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.25
N 0.68
Si 1.20
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si1 Si -0.04177(5) 0.01976 -0.38046(7)
Si2 Si 0.15898(5) 0.17235(5) -0.48921(7)
Si3 Si 0.17742(5) 0.27821(5) -0.35031(6)
Si4 Si 0.37317(5) 0.14644(5) -0.16122(7)
Si5 Si 0.32419(5) 0.02556(5) -0.12146(8)
Si6 Si 0.09899(5) -0.05880(5) -0.34947(7)
N1 N 0.0053(2) -0.0441(1) -0.5123(2)
N2 N 0.2374(1) 0.2500(1) -0.5351(2)
N3 N 0.3918(2) 0.0822(1) 0.0053(2)
C1 C 0.0060(2) 0.0795(1) -0.3484(3)
C2 C 0.0524(2) 0.1018(1) -0.4287(3)
C3 C 0.0937(2) 0.1492(2) -0.3979(3)
C4 C 0.1975(2) 0.2387(1) -0.4634(2)
C5 C 0.1940(2) 0.2351(2) -0.2451(3)
C6 C 0.2684(2) 0.2130(2) -0.2428(3)
C7 C 0.2802(2) 0.1723(2) -0.1668(3)
C8 C 0.3679(2) 0.0876(1) -0.0805(3)
C9 C 0.2566(3) 0.0341(2) -0.2185(4)
C10 C 0.2155(2) -0.0139(2) -0.2447(4)
C11 C 0.1576(3) -0.0043(2) -0.3198(4)
C12 C 0.0224(2) -0.0313(1) -0.4263(2)
C13 C -0.1059(3) 0.0329(2) -0.4784(5)
C14 C -0.0910(3) -0.0049(2) -0.2734(5)
C15 C 0.1159(3) 0.1768(2) -0.6098(4)
C16 C 0.2349(3) 0.1272(2) -0.4929(5)
C17 C 0.0820(2) 0.2965(2) -0.3560(4)
C18 C 0.2321(2) 0.3367(2) -0.3323(3)
C19 C 0.4032(3) 0.1238(2) -0.2815(3)
C20 C 0.4336(3) 0.1987(2) -0.1224(5)
C21 C 0.2792(4) -0.0013(2) -0.0150(5)
C22 C 0.3950(3) -0.0174(2) -0.1628(6)
C23 C 0.0592(4) -0.0844(3) -0.2370(5)
C24 C 0.1526(4) -0.1103(3) -0.4031(6)
C25 C 0.0403(2) -0.0833(1) -0.5653(3)
C26 C 0.0101(2) -0.1318(2) -0.5644(3)
C27 C 0.0442(3) -0.1685(2) -0.6209(4)
C28 C 0.1022(4) -0.1569(2) -0.6762(4)
C29 C 0.1287(3) -0.1093(2) -0.6774(4)
C30 C 0.0988(2) -0.0708(2) -0.6223(3)
C31 C -0.0553(3) -0.1430(2) -0.5077(4)
C32 C -0.0640(5) -0.1976(2) -0.4758(6)
C33 C -0.1201(4) -0.1252(4) -0.5632(7)
C34 C 0.1266(3) -0.0166(2) -0.6275(4)
C35 C 0.2048(5) -0.0141(4) -0.6543(9)
C36 C 0.0834(6) 0.0142(4) -0.6935(8)
C37 C 0.2736(2) 0.2974(1) -0.5426(2)
C38 C 0.2384(2) 0.3382(1) -0.5865(3)
C39 C 0.2770(3) 0.3832(2) -0.5969(3)
C40 C 0.3448(3) 0.3873(2) -0.5666(4)
C41 C 0.3794(2) 0.3463(2) -0.5254(3)
C42 C 0.3441(2) 0.3007(1) -0.5132(2)
C43 C 0.1628(3) 0.3337(2) -0.6230(4)
C44 C 0.1590(6) 0.3257(5) -0.7302(6)
C45 C 0.1159(4) 0.3783(2) -0.5926(6)
C46 C 0.3804(2) 0.2548(2) -0.4697(3)
C47 C 0.4036(3) 0.2180(2) -0.5491(5)
C48 C 0.4428(3) 0.2682(3) -0.4044(5)
C49 C 0.4293(2) 0.1209(1) 0.0559(2)
C50 C 0.5040(2) 0.1216(2) 0.0488(3)
C51 C 0.5398(2) 0.1576(2) 0.1045(3)
C52 C 0.5038(3) 0.1907(2) 0.1629(3)
C53 C 0.4317(3) 0.1891(2) 0.1682(3)
C54 C 0.3915(2) 0.1542(2) 0.1153(3)
C55 C 0.5431(2) 0.0849(2) -0.0141(4)
C56 C 0.5511(4) 0.0344(3) 0.0356(6)
C57 C 0.6142(4) 0.1042(4) -0.0512(6)
C58 C 0.3122(2) 0.1519(2) 0.1244(3)
C59 C 0.2778(4) 0.2039(3) 0.1340(7)
C60 C 0.2903(4) 0.1151(4) 0.2028(6)
H1 H 0.253(3) 0.410(2) -0.622(4)
H2 H 0.090(2) 0.076(2) -0.450(3)
H3 H 0.297(3) 0.234(2) -0.239(4)
H4 H 0.284(3) 0.329(2) -0.330(3)
H5 H 0.408(3) 0.210(2) 0.211(4)
H6 H 0.019(2) 0.110(2) -0.490(3)
H7 H 0.230(2) 0.360(2) -0.385(4)
H8 H 0.297(3) 0.137(2) 0.072(4)
H9 H 0.361(3) 0.420(2) -0.571(4)
H10 H 0.185(2) 0.254(2) -0.186(3)
H11 H 0.138(3) 0.303(2) -0.588(4)
H12 H 0.486(3) 0.185(2) -0.122(4)
H13 H 0.587(3) 0.162(2) 0.100(4)
H14 H -0.049(3) -0.128(2) -0.448(4)
H15 H 0.144(3) 0.189(2) -0.645(4)
H16 H 0.217(2) 0.350(2) -0.271(4)
H17 H 0.166(2) 0.209(2) -0.245(3)
H18 H -0.139(3) 0.053(2) -0.461(4)
H19 H 0.062(2) 0.176(2) -0.382(3)
H20 H 0.430(3) 0.353(2) -0.498(4)
H21 H 0.423(3) 0.214(2) -0.057(5)
H22 H 0.125(3) 0.140(2) -0.343(4)
H23 H 0.536(3) 0.216(2) 0.203(4)
H24 H -0.02(3) 0.099(2) -0.330(4)
H25 H -0.136(3) -0.003(2) -0.490(4)
H26 H 0.236(4) 0.110(3) 0.203(5)
H27 H -0.080(3) 0.045(2) -0.541(5)
H28 H 0.485(3) 0.287(2) -0.443(4)
H29 H 0.052(3) 0.267(2) -0.356(4)
H30 H 0.439(3) 0.219(2) -0.169(4)
H31 H 0.034(2) 0.071(2) -0.290(4)
H32 H 0.125(3) -0.006(2) -0.560(5)
H33 H 0.018(3) -0.202(2) -0.620(4)
H34 H -0.068(4) -0.213(3) -0.535(6)
H35 H 0.456(3) 0.115(2) -0.283(4)
H36 H 0.338(2) 0.237(2) -0.433(4)
H37 H 0.378(3) -0.051(3) -0.178(5)
H38 H 0.221(3) 0.057(2) -0.202(5)
H39 H 0.166(3) -0.101(2) -0.722(5)
H40 H 0.105(3) 0.148(3) -0.624(4)
H41 H 0.293(5) 0.140(3) 0.261(8)
H42 H 0.276(3) 0.138(2) -0.534(4)
H43 H 0.242(2) 0.144(2) -0.185(3)
H44 H 0.257(3) 0.121(2) -0.419(4)
H45 H 0.601(4) 0.132(3) -0.088(6)
H46 H 0.195(3) -0.026(2) -0.181(4)
H47 H 0.129(4) 0.407(3) -0.628(5)
H48 H 0.422(4) -0.017(3) -0.113(5)
H49 H 0.568(4) 0.010(3) -0.018(6)
H50 H 0.248(3) -0.038(2) -0.272(4)
H51 H -0.127(3) 0.019(3) -0.263(4)
H52 H 0.274(3) 0.049(2) -0.273(4)
H53 H 0.131(4) -0.188(2) -0.707(5)
H54 H 0.243(4) -0.032(2) -0.025(4)
H55 H 0.092(4) -0.094(3) -0.200(5)
H56 H 0.284(2) 0.196(2) -0.315(4)
H57 H 0.411(3) 0.159(2) -0.326(4)
H58 H 0.214(5) 0.018(4) -0.649(7)
H59? H -0.064(3) 0.001(2) -0.220(5)
H60 H 0.428(3) 0.186(2) -0.524(4)
H61 H 0.299(4) 0.000(3) 0.036(5)
H62 H 0.360(3) 0.205(2) -0.593(4)
H63 H 0.586(4) 0.045(3) 0.100(6)
H64 H 0.232(5) -0.032(4) -0.608(8)
H65? H 0.092(5) 0.003(4) -0.759(7)
H66 H 0.224(3) 0.098(2) -0.504(4)
H67 H 0.433(4) 0.291(3) -0.357(5)
H68 H 0.201(4) -0.020(3) -0.741(7)
H69 H 0.097(5) 0.049(4) -0.696(7)
H70 H 0.186(4) -0.119(3) -0.348(6)
H71 H 0.072(2) 0.320(2) -0.412(4)
H72 H 0.069(3) 0.308(2) -0.297(4)
H73 H 0.041(3) -0.040(3) -0.199(5)
H74 H 0.512(3) 0.081(2) -0.073(4)
H75 H 0.040(5) 0.018(4) -0.677(8)
H76 H 0.373(3) 0.099(2) -0.309(4)
H77 H 0.266(2) 0.182(2) -0.109(4)
H78 H -0.107(4) -0.080(3) -0.579(6)
H79 H -0.017(4) -0.207(3) -0.450(6)
H80 H -0.109(3) -0.037(2) -0.285(4)
H81 H 0.633(4) 0.079(3) -0.103(6)
H82 H -0.106(4) -0.20(3) -0.430(6)
H83 H 0.064(4) 0.367(3) -0.612(5)
H84 H 0.463(3) 0.229(2) -0.378(4)
H85 H 0.178(3) 0.010(2) -0.376(4)
H86 H 0.418(4) -0.004(3) -0.223(5)
H87 H 0.125(3) 0.027(2) -0.286(4)
H88 H 0.493(4) 0.022(3) 0.058(5)
H89 H 0.652(4) 0.095(3) 0.019(6)
H90 H 0.018(4) -0.113(3) -0.244(5)
H91 H 0.186(6) 0.351(5) -0.760(8)
H92 H 0.120(4) -0.128(3) -0.425(7)
H93 H 0.178(4) -0.118(3) -0.464(6)
H94 H 0.439(3) 0.233(2) -0.586(5)
H95 H -0.129(4) -0.154(3) -0.619(6)
H96 H 0.293(5) 0.216(4) 0.184(7)
H97 H 0.250(4) 0.025(3) 0.018(5)
H98 H -0.170(4) -0.129(3) -0.527(5)
H99 H 0.186(6) 0.295(4) -0.735(8)
H100? H 0.314(4) 0.119(3) 0.263(8)
H101 H 0.116(3) 0.386(3) -0.509(5)
H102 H 0.219(4) 0.191(3) 0.138(6)
H103 H 0.245(5) 0.224(3) 0.096(6)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Si1 C1 1.869 1_555 1_555
Si2 C3 1.870 1_555 1_555
Si3 C4 1.922 1_555 1_555
Si4 C7 1.883 1_555 1_555
Si5 C8 1.918 1_555 1_555
Si6 C11 1.859 1_555 1_555
N1 C12 1.282 1_555 1_555
N2 C4 1.283 1_555 1_555
N3 C8 1.282 1_555 1_555
C1 C2 1.535 1_555 1_555
C2 C3 1.534 1_555 1_555
C3 H19 0.952 1_555 1_555
C4 Si2 1.928 1_555 1_555
C5 Si3 1.878 1_555 1_555
C6 C5 1.520 1_555 1_555
C7 C6 1.522 1_555 1_555
C8 Si4 1.917 1_555 1_555
C9 Si5 1.869 1_555 1_555
C10 C9 1.528 1_555 1_555
C11 C10 1.531 1_555 1_555
C12 Si1 1.919 1_555 1_555
C13 Si1 1.853 1_555 1_555
C14 Si1 1.870 1_555 1_555
C15 Si2 1.865 1_555 1_555
C16 Si2 1.863 1_555 1_555
C17 Si3 1.865 1_555 1_555
C18 Si3 1.872 1_555 1_555
C19 Si4 1.862 1_555 1_555
C20 Si4 1.868 1_555 1_555
C21 Si5 1.846 1_555 1_555
C22 Si5 1.843 1_555 1_555
C23 Si6 1.860 1_555 1_555
C24 Si6 1.850 1_555 1_555
C25 N1 1.430 1_555 1_555
C26 C25 1.400 1_555 1_555
C27 C26 1.402 1_555 1_555
C28 C27 1.371 1_555 1_555
C29 C28 1.351 1_555 1_555
C30 C25 1.397 1_555 1_555
C31 C26 1.493 1_555 1_555
C32 C31 1.515 1_555 1_555
C33 C31 1.519 1_555 1_555
C34 C30 1.524 1_555 1_555
C35 C34 1.523 1_555 1_555
C36 C34 1.471 1_555 1_555
C37 N2 1.428 1_555 1_555
C38 C37 1.404 1_555 1_555
C39 C38 1.400 1_555 1_555
C40 C39 1.351 1_555 1_555
C41 C40 1.386 1_555 1_555
C42 C37 1.394 1_555 1_555
C43 C38 1.518 1_555 1_555
C44 C43 1.505 1_555 1_555
C45 C43 1.531 1_555 1_555
C46 C42 1.516 1_555 1_555
C47 C46 1.533 1_555 1_555
C48 C46 1.527 1_555 1_555
C49 N3 1.427 1_555 1_555
C50 C49 1.413 1_555 1_555
C51 C50 1.398 1_555 1_555
C52 C51 1.371 1_555 1_555
C53 C52 1.363 1_555 1_555
C54 C49 1.400 1_555 1_555
C55 C50 1.498 1_555 1_555
C56 C55 1.507 1_555 1_555
C57 C55 1.524 1_555 1_555
C58 C54 1.502 1_555 1_555
C59 C58 1.523 1_555 1_555
C60 C58 1.516 1_555 1_555
H1 C39 0.909 1_555 1_555
H2 C2 1.026 1_555 1_555
H3 C6 0.775 1_555 1_555
H4 C18 1.000 1_555 1_555
H5 C53 0.926 1_555 1_555
H6 C2 1.081 1_555 1_555
H7 C18 0.956 1_555 1_555
H8 C58 0.875 1_555 1_555
H9 C40 0.917 1_555 1_555
H10 C5 0.975 1_555 1_555
H11 C43 1.054 1_555 1_555
H12 C20 1.052 1_555 1_555
H13 C51 0.900 1_555 1_555
H14 C31 0.926 1_555 1_555
H15 C15 0.790 1_555 1_555
H16 C18 0.964 1_555 1_555
H17 C5 0.868 1_555 1_555
H18 C13 0.854 1_555 1_555
H20 C41 1.043 1_555 1_555
H21 C20 1.014 1_555 1_555
H22 C3 0.994 1_555 1_555
H23 C52 1.060 1_555 1_555
H24 C1 0.755 1_555 1_555
H25 C13 1.116 1_555 1_555
H26 C60 1.033 1_555 1_555
H27 C13 1.047 1_555 1_555
H28 C48 1.080 1_555 1_555
H29 C17 0.962 1_555 1_555
H30 C20 0.846 1_555 1_555
H31 C1 0.994 1_555 1_555
H32 C34 0.979 1_555 1_555
H33 C27 1.012 1_555 1_555
H34 C32 0.920 1_555 1_555
H35 C19 1.023 1_555 1_555
H36 C46 1.058 1_555 1_555
H37 C22 0.966 1_555 1_555
H38 C9 0.932 1_555 1_555
H39 C29 0.963 1_555 1_555
H40 C15 0.811 1_555 1_555
H41 C60 1.043 1_555 1_555
H42 C16 1.004 1_555 1_555
H43 C7 1.068 1_555 1_555
H44 C16 1.120 1_555 1_555
H45 C57 0.928 1_555 1_555
H46 C10 1.017 1_555 1_555
H47 C45 0.936 1_555 1_555
H48 C22 0.859 1_555 1_555
H49 C56 1.034 1_555 1_555
H50 C10 0.961 1_555 1_555
H51 C14 0.938 1_555 1_555
H52 C9 0.914 1_555 1_555
H53 C28 1.073 1_555 1_555
H54 C21 1.068 1_555 1_555
H55 C23 0.843 1_555 1_555
H56 C6 1.137 1_555 1_555
H57 C19 1.125 1_555 1_555
H58 C35 0.867 1_555 1_555
H60 C47 1.022 1_555 1_555
H61 C21 0.801 1_555 1_555
H62 C47 1.080 1_555 1_555
H63 C56 1.145 1_555 1_555
H64 C35 0.948 1_555 1_555
H66 C16 0.812 1_555 1_555
H67 C48 0.911 1_555 1_555
H68 C35 1.216 1_555 1_555
H69 C36 0.953 1_555 1_555
H70 C24 1.017 1_555 1_555
H71 C17 1.012 1_555 1_555
H72 C17 0.908 1_555 1_555
H73 C23 1.329 1_555 1_555
H74 C55 1.012 1_555 1_555
H75 C36 0.856 1_555 1_555
H76 C19 0.948 1_555 1_555
H77 C7 0.884 1_555 1_555
H78 C33 1.237 1_555 1_555
H79 C32 0.988 1_555 1_555
H80 C14 0.926 1_555 1_555
H81 C57 1.042 1_555 1_555
H82 C32 1.018 1_555 1_555
H83 C45 1.058 1_555 1_555
H84 C48 1.161 1_555 1_555
H85 C11 0.948 1_555 1_555
H86 C22 1.006 1_555 1_555
H87 C11 1.131 1_555 1_555
H88 C56 1.185 1_555 1_555
H89 C57 1.232 1_555 1_555
H90 C23 1.087 1_555 1_555
H91 C44 0.936 1_555 1_555
H92 C24 0.830 1_555 1_555
H93 C24 0.993 1_555 1_555
H94 C47 0.930 1_555 1_555
H95 C33 1.098 1_555 1_555
H96 C59 0.816 1_555 1_555
H97 C21 0.997 1_555 1_555
H98 C33 1.072 1_555 1_555
H99 C44 0.959 1_555 1_555
H101 C45 1.179 1_555 1_555
H102 C59 1.161 1_555 1_555
H103 C59 0.971 1_555 1_555
Si6 C12 1.937 1_555 1_555
C29 C30 1.391 1_555 1_555
C41 C42 1.385 1_555 1_555
C53 C54 1.401 1_555 1_555
#END

data_CSD_CIF_TAMWUZ
_audit_creation_date 1992-03-02
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD TAMWUZ
_chemical_formula_sum 'C19 H27 O1 Sm1'
_chemical_formula_moiety
;
C19 H27 O1 Sm1
;
_journal_coden_Cambridge 182
_journal_year 1991
_journal_page_first 1328
_journal_name_full 'Chem.Commun. '
loop_
_publ_author_name
"Jizhu Jin"
"Songchun Jin"
"Zhongsheng Jin"
"Wenqi Chen"
_chemical_name_systematic
;
(η⁸-Cyclo-octatetraenyl)-(η⁵-2,4-dimethylpentadienyl)-(tetrahydrofuran-O
)-samarium
;
_cell_volume    899.298
_exptl_crystal_colour 'deep brown'
_exptl_crystal_density_diffrn 1.56
_diffrn_ambient_temperature ?
_diffrn_special_details
;
The study was carried out at room temperature,in the range 283-303K

;
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.041
_refine_ls_wR_factor_gt 0.041
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 21'
_symmetry_Int_Tables_number 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,1/2+y,-z
_cell_length_a 8.682(3)
_cell_length_b 10.968(3)
_cell_length_c 11.345(3)
_cell_angle_alpha 90
_cell_angle_beta 123.65(2)
_cell_angle_gamma 90
_cell_formula_units_Z 2
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.82
H 0.23
O 0.68
Sm 1.71
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Sm1 Sm 0.1917(1) 0.50000 0.2781(1)
O1 O -0.1460(18) 0.5486(15) 0.1376(14)
C1 C 0.1985(37) 0.2473(32) 0.3638(35)
C2 C 0.0516(30) 0.3086(18) 0.3615(23)
C3 C 0.0655(24) 0.4192(18) 0.4345(19)
C4 C 0.2194(21) 0.4910(24) 0.5394(17)
C5 C 0.3989(28) 0.5143(49) 0.5814(22)
C6 C -0.1487(37) 0.2697(41) 0.2500(31)
C7 C 0.1826(47) 0.6035(25) 0.5903(27)
C8 C -0.2860(21) 0.5060(38) -0.0002(20)
C9 C -0.4663(33) 0.5419(26) -0.0340(33)
C10 C -0.4106(37) 0.6534(28) 0.0525(30)
C11 C -0.2160(34) 0.6369(31) 0.1872(27)
C12 C 0.2376(29) 0.4124(20) 0.0884(21)
C13 C 0.1372(36) 0.5122(15) 0.0213(25)
C14 C 0.1389(3) 0.6355(24) 0.0575(24)
C15 C 0.2412(34) 0.7066(33) 0.1872(22)
C16 C 0.4108(24) 0.6921(18) 0.3193(20)
C17 C 0.5409(25) 0.5966(18) 0.3737(25)
C18 C 0.5201(37) 0.4766(17) 0.3304(24)
C19 C 0.4036(28) 0.3965(24) 0.2125(21)
H1 H 0.25250 0.28160 0.31680
H2 H 0.28120 0.18790 0.43180
H3? H 0.05820 0.49240 0.47760
H4 H 0.50950 0.48030 0.66190
H5 H 0.42500 0.54450 0.51480
H6 H -0.14060 0.18720 0.21360
H7 H -0.21560 0.32120 0.18670
H8 H -0.19920 0.24440 0.30970
H9 H 0.06480 0.60100 0.57510
H10 H 0.19220 0.67720 0.54490
H11 H 0.27670 0.61330 0.69200
H12 H -0.26860 0.54650 -0.06700
H13 H -0.27740 0.41940 -0.00770
H14 H -0.55440 0.55730 -0.13290
H15 H -0.51390 0.48040 -0.00210
H16 H -0.41180 0.72130 -0.00150
H17 H -0.49460 0.66890 0.08070
H18 H -0.21900 0.60630 0.26520
H19 H -0.14650 0.71140 0.21460
H20 H 0.24200 0.32860 0.06580
H21 H 0.01850 0.52730 -0.06410
H22 H 0.09540 0.71470 0.01600
H23 H 0.14260 0.76520 0.14430
H24 H 0.48140 0.73600 0.40690
H25 H 0.56610 0.58440 0.45240
H26 H 0.59290 0.40370 0.36860
H27 H 0.48560 0.33060 0.26660
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Sm1 O1 2.498 1_555 1_555
O1 C8 1.426 1_555 1_555
C1 Sm1 2.927 1_555 1_555
C2 Sm1 2.839 1_555 1_555
C3 Sm1 2.700 1_555 1_555
C4 Sm1 2.840 1_555 1_555
C5 Sm1 2.871 1_555 1_555
C6 C2 1.539 1_555 1_555
C7 C4 1.471 1_555 1_555
C8 C9 1.445 1_555 1_555
C9 C10 1.472 1_555 1_555
C10 C11 1.537 1_555 1_555
C11 O1 1.415 1_555 1_555
C12 Sm1 2.581 1_555 1_555
C13 Sm1 2.684 1_555 1_555
C14 Sm1 2.722 1_555 1_555
C15 Sm1 2.622 1_555 1_555
C16 Sm1 2.700 1_555 1_555
C17 Sm1 2.801 1_555 1_555
C18 Sm1 2.583 1_555 1_555
C19 Sm1 2.597 1_555 1_555
H1 C1 0.961 1_555 1_555
H2 C1 0.960 1_555 1_555
H4 C5 0.961 1_555 1_555
H5 C5 0.960 1_555 1_555
H6 C6 1.013 1_555 1_555
H7 C6 0.843 1_555 1_555
H8 C6 1.028 1_555 1_555
H9 C7 0.939 1_555 1_555
H10 C7 0.987 1_555 1_555
H11 C7 0.983 1_555 1_555
H12 C8 0.960 1_555 1_555
H13 C8 0.960 1_555 1_555
H14 C9 0.960 1_555 1_555
H15 C9 0.960 1_555 1_555
H16 C10 0.961 1_555 1_555
H17 C10 0.960 1_555 1_555
H18 C11 0.960 1_555 1_555
H19 C11 0.959 1_555 1_555
H20 C12 0.961 1_555 1_555
H21 C13 0.960 1_555 1_555
H22 C14 0.960 1_555 1_555
H23 C15 0.960 1_555 1_555
H24 C16 0.959 1_555 1_555
H25 C17 0.804 1_555 1_555
H26 C18 0.961 1_555 1_555
H27 C19 0.960 1_555 1_555
C1 C2 1.429 1_555 1_555
C2 C3 1.436 1_555 1_555
C3 C4 1.435 1_555 1_555
C4 C5 1.378 1_555 1_555
C12 C13 1.342 1_555 1_555
C12 C19 1.357 1_555 1_555
C13 C14 1.411 1_555 1_555
C14 C15 1.454 1_555 1_555
C15 C16 1.412 1_555 1_555
C16 C17 1.408 1_555 1_555
C17 C18 1.381 1_555 1_555
C18 C19 1.444 1_555 1_555
#END

data_CSD_CIF_TAPJEZ
_audit_creation_date 1996-12-03
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD TAPJEZ
_chemical_formula_sum 'C56 H80 I2 Mg1 N8 O4'
_chemical_formula_moiety
;
C14 H26 Mg1 N2 O4 2+,2(I1 1-),6(C7 H9 N1)
;
_journal_coden_Cambridge 154
_journal_volume 49
_journal_year 1996
_journal_page_first 47
_journal_name_full 'Aust.J.Chem. '
loop_
_publ_author_name
"D.L.Kepert"
"B.W.Skelton"
"A.F.Waters"
"A.H.White"
_chemical_name_systematic
;
trans-Tetra-aqua-bis(3,5-dimethylpyridine)-magnesium(ii) di-iodide 
3,5-dimethyl-pyridine solvate
;
_cell_volume   6254.510
_exptl_crystal_density_diffrn 1.28
_diffrn_ambient_temperature ?
_diffrn_special_details
;
The study was carried out at room temperature,in the range 283-303K

;
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.045
_refine_ls_wR_factor_gt 0.045
_symmetry_cell_setting orthorhombic
_symmetry_space_group_name_H-M 'P b c a'
_symmetry_Int_Tables_number 61
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2-x,-y,1/2+z
3 1/2+x,1/2-y,-z
4 -x,1/2+y,1/2-z
5 -x,-y,-z
6 -1/2+x,y,-1/2-z
7 -1/2-x,-1/2+y,z
8 x,-1/2-y,-1/2+z
_cell_length_a 22.203(6)
_cell_length_b 17.023(8)
_cell_length_c 16.548(7)
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
I 1.40
Mg 1.19
N 0.68
O 0.68
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
I1 I 0.45785(3) 0.20842(3) 0.49130(4)
Mg1 Mg 0.50000 0.50000 0.50000
O1 O 0.5834(2) 0.5414(3) 0.4745(3)
O2 O 0.4749(2) 0.6073(3) 0.5502(3)
N1 N 0.5314(3) 0.4611(4) 0.6240(4)
C1 C 0.5434(4) 0.5110(4) 0.6844(5)
C2 C 0.5628(4) 0.4888(5) 0.7601(5)
C3 C 0.5754(5) 0.5502(6) 0.8238(6)
C4 C 0.5697(4) 0.4087(5) 0.7740(5)
C5 C 0.5573(4) 0.3553(5) 0.7134(5)
C6 C 0.5645(4) 0.2688(4) 0.7250(5)
C7 C 0.5390(4) 0.3850(5) 0.6403(5)
H1 H 0.53950 0.56780 0.67250
H2 H 0.54570 0.54540 0.86710
H3 H 0.57910 0.60030 0.80410
H4 H 0.61550 0.53410 0.85040
H5 H 0.58450 0.38920 0.82930
H6 H 0.59580 0.25730 0.76660
H7 H 0.57760 0.24240 0.67530
H8 H 0.52740 0.24330 0.74340
H9 H 0.53020 0.34640 0.59540
H10 H 0.60640 0.56970 0.42460
H11 H 0.61580 0.55880 0.52060
H12 H 0.43660 0.64460 0.54820
H13 H 0.51560 0.63690 0.59530
N2 N 0.6625(3) 0.5854(5) 0.5939(5)
C8 C 0.6886(4) 0.5238(5) 0.6304(6)
C9 C 0.7296(4) 0.5310(5) 0.6911(6)
C10 C 0.7553(6) 0.4585(5) 0.7294(7)
C11 C 0.7450(4) 0.6052(6) 0.7153(5)
C12 C 0.7187(4) 0.6703(5) 0.6796(6)
C13 C 0.7348(5) 0.7524(5) 0.7039(7)
C14 C 0.6776(4) 0.6567(5) 0.6206(6)
H14 H 0.67580 0.46830 0.61190
H15 H 0.73410 0.43880 0.77310
H16 H 0.76370 0.41670 0.68910
H17 H 0.79830 0.47240 0.75000
H18 H 0.77630 0.61530 0.75910
H19 H 0.76480 0.75740 0.74690
H20 H 0.75080 0.78490 0.65740
H21 H 0.69890 0.78410 0.72300
H22 H 0.65620 0.70350 0.59550
N3 N 0.3921(3) 0.3972(5) 0.6756(5)
C15 C 0.3922(4) 0.3187(6) 0.6800(6)
C16 C 0.4009(4) 0.2777(5) 0.7499(7)
C17 C 0.4021(5) 0.1890(5) 0.7502(6)
C18 C 0.4102(4) 0.3194(6) 0.8208(6)
C19 C 0.4101(4) 0.4014(7) 0.8178(7)
C20 C 0.4201(5) 0.4507(7) 0.8914(7)
C21 C 0.4018(4) 0.4362(5) 0.7434(8)
H23 H 0.38480 0.28780 0.62690
H24 H 0.43120 0.17110 0.78990
H25 H 0.41320 0.17020 0.69730
H26 H 0.36240 0.16940 0.76450
H27 H 0.41740 0.29190 0.87370
H28 H 0.38850 0.44220 0.93380
H29 H 0.41940 0.50860 0.88100
H30 H 0.45900 0.44070 0.91920
H31 H 0.40100 0.49450 0.74150
N4 N 0.3568(3) 0.6557(5) 0.5256(5)
C22 C 0.3097(5) 0.6090(5) 0.5365(6)
C23 C 0.2518(5) 0.6269(5) 0.5145(6)
C24 C 0.2006(4) 0.5693(6) 0.5264(8)
C25 C 0.2426(4) 0.7005(6) 0.4816(6)
C26 C 0.2891(5) 0.7514(6) 0.4711(6)
C27 C 0.2802(5) 0.8332(6) 0.4386(7)
C28 C 0.3453(4) 0.7260(5) 0.4935(6)
H32 H 0.31610 0.55570 0.56280
H33 H 0.16590 0.57980 0.49310
H34 H 0.18600 0.56990 0.58440
H35 H 0.21360 0.51460 0.51700
H36 H 0.20150 0.71780 0.46370
H37 H 0.30870 0.84590 0.39320
H38 H 0.28800 0.87490 0.47980
H39 H 0.23960 0.84420 0.41690
H40 H 0.37850 0.76230 0.48220
O1D O 0.4166(2) 0.4586(3) 0.5255(3)
H10D H 0.39360 0.43030 0.57540
H11D H 0.38420 0.44120 0.47940
O2D O 0.5251(2) 0.3927(3) 0.4498(3)
H12D H 0.56340 0.35540 0.45180
H13D H 0.48440 0.36310 0.40470
N1D N 0.4686(3) 0.5389(4) 0.3760(4)
C1D C 0.4566(4) 0.4890(4) 0.3156(5)
C2D C 0.4372(4) 0.5112(5) 0.2399(5)
C3D C 0.4246(5) 0.4498(6) 0.1762(6)
H2D H 0.45430 0.45460 0.13290
H3D H 0.42090 0.39970 0.19590
H4D H 0.38450 0.46590 0.14960
C4D C 0.4303(4) 0.5913(5) 0.2260(5)
C5D C 0.4427(4) 0.6447(5) 0.2866(5)
C6D C 0.4355(4) 0.7312(4) 0.2750(5)
H6D H 0.40420 0.74270 0.23340
H7D H 0.42240 0.75760 0.32470
H8D H 0.47260 0.75670 0.25660
C7D C 0.4610(4) 0.6150(5) 0.3597(5)
H9D H 0.46980 0.65360 0.40460
H5D H 0.41550 0.61080 0.17070
H1D H 0.46050 0.43220 0.32750
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Mg1 O1 2.026 1_555 1_555
O1 H10 1.084 1_555 1_555
O2 Mg1 2.083 1_555 1_555
N1 Mg1 2.266 1_555 1_555
C1 N1 1.338 1_555 1_555
C2 C1 1.378 1_555 1_555
C3 C2 1.511 1_555 1_555
C4 C2 1.391 1_555 1_555
C5 C4 1.381 1_555 1_555
C6 C5 1.494 1_555 1_555
C7 N1 1.334 1_555 1_555
H1 C1 0.991 1_555 1_555
H2 C3 0.977 1_555 1_555
H3 C3 0.917 1_555 1_555
H4 C3 1.030 1_555 1_555
H5 C4 1.027 1_555 1_555
H6 C6 0.998 1_555 1_555
H7 C6 0.981 1_555 1_555
H8 C6 0.980 1_555 1_555
H9 C7 1.011 1_555 1_555
H11 O1 1.090 1_555 1_555
H12 O2 1.062 1_555 1_555
H13 O2 1.276 1_555 1_555
N2 C8 1.342 1_555 1_555
C8 C9 1.361 1_555 1_555
C9 C10 1.500 1_555 1_555
C10 H15 0.926 1_555 1_555
C11 C9 1.368 1_555 1_555
C12 C11 1.385 1_555 1_555
C13 C12 1.498 1_555 1_555
C14 N2 1.334 1_555 1_555
H14 C8 1.033 1_555 1_555
H16 C10 0.993 1_555 1_555
H17 C10 1.041 1_555 1_555
H18 C11 1.019 1_555 1_555
H19 C13 0.978 1_555 1_555
H20 C13 1.012 1_555 1_555
H21 C13 1.013 1_555 1_555
H22 C14 1.016 1_555 1_555
N3 C15 1.338 1_555 1_555
C15 C16 1.365 1_555 1_555
C16 C17 1.510 1_555 1_555
C17 H24 0.971 1_555 1_555
C18 C16 1.387 1_555 1_555
C19 C18 1.397 1_555 1_555
C20 C19 1.496 1_555 1_555
C21 N3 1.321 1_555 1_555
H23 C15 1.037 1_555 1_555
H25 C17 0.964 1_555 1_555
H26 C17 0.972 1_555 1_555
H27 C18 1.005 1_555 1_555
H28 C20 1.003 1_555 1_555
H29 C20 1.001 1_555 1_555
H30 C20 0.993 1_555 1_555
H31 C21 0.993 1_555 1_555
N4 C22 1.326 1_555 1_555
C22 C23 1.370 1_555 1_555
C23 C24 1.514 1_555 1_555
C24 H33 0.964 1_555 1_555
C25 C23 1.381 1_555 1_555
C26 C25 1.359 1_555 1_555
C27 C26 1.506 1_555 1_555
C28 N4 1.334 1_555 1_555
H32 C22 1.016 1_555 1_555
H34 C24 1.013 1_555 1_555
H35 C24 0.987 1_555 1_555
H36 C25 1.004 1_555 1_555
H37 C27 1.006 1_555 1_555
H38 C27 0.999 1_555 1_555
H39 C27 0.988 1_555 1_555
H40 C28 0.980 1_555 1_555
O1D Mg1 2.026 1_555 1_555
H10D O1D 1.084 1_555 1_555
H11D O1D 1.090 1_555 1_555
O2D Mg1 2.083 1_555 1_555
H12D O2D 1.062 1_555 1_555
H13D O2D 1.276 1_555 1_555
N1D Mg1 2.266 1_555 1_555
C1D N1D 1.338 1_555 1_555
C2D C1D 1.378 1_555 1_555
C3D C2D 1.511 1_555 1_555
H2D C3D 0.977 1_555 1_555
H3D C3D 0.917 1_555 1_555
H4D C3D 1.030 1_555 1_555
C4D C2D 1.391 1_555 1_555
C5D C4D 1.381 1_555 1_555
C6D C5D 1.494 1_555 1_555
H6D C6D 0.998 1_555 1_555
H7D C6D 0.981 1_555 1_555
H8D C6D 0.980 1_555 1_555
C7D N1D 1.334 1_555 1_555
H9D C7D 1.011 1_555 1_555
H5D C4D 1.027 1_555 1_555
H1D C1D 0.991 1_555 1_555
C5 C7 1.373 1_555 1_555
C12 C14 1.356 1_555 1_555
C19 C21 1.379 1_555 1_555
C26 C28 1.372 1_555 1_555
C5D C7D 1.373 1_555 1_555
#END

data_CSD_CIF_TATWIV
_audit_creation_date 2005-12-15
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD TATWIV
_database_code_depnum_ccdc_archive 'CCDC 284469'
_chemical_formula_sum 'C30 H62 B20 Ni1 Rh2 Se4'
_chemical_formula_moiety
;
C30 H62 B20 Ni1 Rh2 Se4
;
_journal_coden_Cambridge 579
_journal_volume 24
_journal_year 2005
_journal_page_first 4226
_journal_name_full 'Organometallics '
loop_
_publ_author_name
"Shuyi Cai"
"Jian-Qiang Wang"
"Guo-Xin Jin"
_chemical_name_systematic
;
bis(μ₂-1,2-Dicarba-closo-dodecaborane-1,2-diselenolato-Se,Se,Se',Se')-bis(\
h⁵-1,3-di-t-butyl-cyclopentadienyl)-nickel-di-rhodium(ii)
;
_cell_volume  11357.440
_exptl_crystal_colour 'violet'
_exptl_crystal_density_diffrn 1.605
_exptl_special_details
;
air-sensitive

;
_exptl_crystal_preparation 'hexane'
_diffrn_ambient_temperature 298
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.0483
_refine_ls_wR_factor_gt 0.0483
_symmetry_cell_setting rhombohedral
_symmetry_space_group_name_H-M 'R 3 2'
_symmetry_Int_Tables_number 155
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -y,x-y,z
3 -x+y,-x,z
4 y,x,-z
5 x-y,-y,-z
6 -x,-x+y,-z
7 2/3+x,1/3+y,1/3+z
8 2/3-y,1/3+x-y,1/3+z
9 2/3-x+y,1/3-x,1/3+z
10 2/3+y,1/3+x,1/3-z
11 2/3+x-y,1/3-y,1/3-z
12 2/3-x,1/3-x+y,1/3-z
13 1/3+x,2/3+y,2/3+z
14 1/3-y,2/3+x-y,2/3+z
15 1/3-x+y,2/3-x,2/3+z
16 1/3+y,2/3+x,2/3-z
17 1/3+x-y,2/3-y,2/3-z
18 1/3-x,2/3-x+y,2/3-z
_cell_length_a 20.882(2)
_cell_length_b 20.882(2)
_cell_length_c 30.075(5)
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_formula_units_Z 9
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
B 0.83
Ni 1.35
Rh 1.45
Se 1.22
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Ni1 Ni 0.61978(10) 0.00000 0.00000
Rh1 Rh 0.73904(6) 0.11763(5) 0.01010(3)
Se1 Se 0.67791(6) 0.03060(7) 0.07035(4)
Se2 Se 0.61983(8) 0.11387(8) 0.00402(4)
B1 B 0.6656(9) 0.1690(8) 0.1012(5)
H1 H 0.72210 0.20670 0.08930
B2 B 0.6485(8) 0.1194(8) 0.1505(5)
H2 H 0.69370 0.12370 0.17140
B3 B 0.5671(8) 0.0344(10) 0.1441(5)
H3 H 0.55810 -0.01650 0.16060
B4 B 0.5321(8) 0.0299(9) 0.0902(5)
H4 H 0.50090 -0.02230 0.07180
B5 B 0.5927(9) 0.1862(9) 0.0934(6)
H5 H 0.60070 0.23600 0.07600
B6 B 0.6280(9) 0.1922(10) 0.1465(5)
H6 H 0.65900 0.24500 0.16440
B7 B 0.5692(10) 0.1110(9) 0.1741(5)
H7 H 0.56160 0.11060 0.21030
B8 B 0.4983(10) 0.0564(10) 0.1372(6)
H8 H 0.44240 0.01950 0.15030
B9 B 0.5130(9) 0.1042(9) 0.0857(5)
H9 H 0.46870 0.09950 0.06380
B10 B 0.5352(9) 0.1505(8) 0.1370(5)
H10 H 0.50320 0.17570 0.14920
C1 C 0.6249(6) 0.0745(6) 0.1006(4)
C2 C 0.5923(6) 0.1129(6) 0.0674(4)
C3 C 0.8417(7) 0.2210(8) 0.0104(4)
H11 H 0.85210 0.26440 0.02820
C4 C 0.8129(7) 0.2065(7) -0.0340(4)
C5 C 0.8117(7) 0.1414(7) -0.0470(5)
H12 H 0.79680 0.11800 -0.07630
C6 C 0.8385(7) 0.1175(8) -0.0119(4)
H13 H 0.84470 0.07400 -0.01260
C7 C 0.8577(7) 0.1660(8) 0.0229(5)
C8 C 0.8996(9) 0.1668(10) 0.0657(5)
C9 C 0.8869(10) 0.0892(11) 0.0746(6)
H14 H 0.90960 0.08900 0.10230
H15 H 0.90840 0.07520 0.05100
H16 H 0.83480 0.05480 0.07610
C10 C 0.9842(8) 0.2204(11) 0.0579(6)
H17 H 0.99830 0.26800 0.07030
H18 H 0.99440 0.22540 0.02650
H19 H 1.01190 0.20070 0.07200
C11 C 0.8724(8) 0.1929(10) 0.1038(5)
H20 H 0.81980 0.16170 0.10660
H21 H 0.88400 0.24290 0.09850
H22 H 0.89590 0.19070 0.13080
C12 C 0.7957(8) 0.2544(9) -0.0641(5)
C13 C 0.7789(10) 0.3045(8) -0.0356(5)
H23 H 0.72870 0.27720 -0.02510
H24 H 0.78530 0.34580 -0.05300
H25 H 0.81190 0.32200 -0.01060
C14 C 0.7351(10) 0.2101(8) -0.0988(5)
H26 H 0.74970 0.18170 -0.11680
H27 H 0.72820 0.24360 -0.11730
H28 H 0.68960 0.17750 -0.08390
C15 C 0.8725(10) 0.3071(10) -0.0886(7)
H29 H 0.91130 0.32950 -0.06690
H30 H 0.86900 0.34500 -0.10450
H31 H 0.88340 0.27850 -0.10900
Rh1D Rh 0.62141(6) -0.11763(5) -0.01010(3)
Se1D Se 0.64731(6) -0.03060(7) -0.07035(4)
Se2D Se 0.50596(8) -0.11387(8) -0.00402(4)
B1D B 0.4966(9) -0.1690(8) -0.1012(5)
H1D H 0.51540 -0.20670 -0.08930
B2D B 0.5291(8) -0.1194(8) -0.1505(5)
H2D H 0.57000 -0.12370 -0.17140
B3D B 0.5327(8) -0.0344(10) -0.1441(5)
H3D H 0.57460 0.01650 -0.16060
B4D B 0.5022(8) -0.0299(9) -0.0902(5)
H4D H 0.52320 0.02230 -0.07180
B5D B 0.4065(9) -0.1862(9) -0.0934(6)
H5D H 0.36470 -0.23600 -0.07600
B6D B 0.4358(9) -0.1922(10) -0.1465(5)
H6D H 0.41400 -0.24500 -0.16440
B7D B 0.4582(10) -0.1110(9) -0.1741(5)
H7D H 0.45100 -0.11060 -0.21030
B8D B 0.4419(10) -0.0564(10) -0.1372(6)
H8D H 0.42290 -0.01950 -0.15030
B9D B 0.4088(9) -0.1042(9) -0.0857(5)
H9D H 0.36920 -0.09950 -0.06380
B10D B 0.3847(9) -0.1505(8) -0.1370(5)
H10D H 0.32750 -0.17570 -0.14920
C1D C 0.5504(6) -0.0745(6) -0.1006(4)
C2D C 0.4794(6) -0.1129(6) -0.0674(4)
C3D C 0.6207(7) -0.2210(8) -0.0104(4)
H11D H 0.58770 -0.26440 -0.02820
C4D C 0.6064(7) -0.2065(7) 0.0340(4)
C5D C 0.6703(7) -0.1414(7) 0.0470(5)
H12D H 0.67880 -0.11800 0.07630
C6D C 0.7210(7) -0.1175(8) 0.0119(4)
H13D H 0.77070 -0.07400 0.01260
C7D C 0.6917(7) -0.1660(8) -0.0229(5)
C8D C 0.7328(9) -0.1668(10) -0.0657(5)
C9D C 0.7977(10) -0.0892(11) -0.0746(6)
H14D H 0.82060 -0.08900 -0.10230
H15D H 0.83320 -0.07520 -0.05100
H16D H 0.78000 -0.05480 -0.07610
C10D C 0.7638(8) -0.2204(11) -0.0579(6)
H17D H 0.73030 -0.26800 -0.07030
H18D H 0.76900 -0.22540 -0.02650
H19D H 0.81120 -0.20070 -0.07200
C11D C 0.6795(8) -0.1929(10) -0.1038(5)
H20D H 0.65810 -0.16170 -0.10660
H21D H 0.64110 -0.24290 -0.09850
H22D H 0.70520 -0.19070 -0.13080
C12D C 0.5413(8) -0.2544(9) 0.0641(5)
C13D C 0.4744(10) -0.3045(8) 0.0356(5)
H23D H 0.45150 -0.27720 0.02510
H24D H 0.43950 -0.34580 0.05300
H25D H 0.48990 -0.32200 0.01060
C14D C 0.525(1) -0.2101(8) 0.0988(5)
H26D H 0.56800 -0.18170 0.11680
H27D H 0.48460 -0.24360 0.11730
H28D H 0.51210 -0.17750 0.08390
C15D C 0.5654(10) -0.3071(10) 0.0886(7)
H29D H 0.58180 -0.32950 0.06690
H30D H 0.52400 -0.34500 0.10450
H31D H 0.60490 -0.27850 0.10900
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Ni1 Rh1 2.492 1_555 1_555
Rh1 Se1 2.428 1_555 1_555
Se1 Ni1 2.363 1_555 1_555
Se2 Ni1 2.380 1_555 1_555
B1 H1 1.100 1_555 1_555
B2 B1 1.740 1_555 1_555
H2 B2 1.100 1_555 1_555
B3 B2 1.749 1_555 1_555
H3 B3 1.101 1_555 1_555
B4 B3 1.761 1_555 1_555
H4 B4 1.099 1_555 1_555
B5 B1 1.746 1_555 1_555
H5 B5 1.100 1_555 1_555
B6 B1 1.757 1_555 1_555
H6 B6 1.100 1_555 1_555
B7 B2 1.728 1_555 1_555
H7 B7 1.100 1_555 1_555
B8 B3 1.726 1_555 1_555
H8 B8 1.101 1_555 1_555
B9 B4 1.790 1_555 1_555
H9 B9 1.099 1_555 1_555
B10 B5 1.680 1_555 1_555
H10 B10 1.100 1_555 1_555
C1 Se1 1.977 1_555 1_555
C2 Se2 1.988 1_555 1_555
C3 Rh1 2.151 1_555 1_555
H11 C3 0.979 1_555 1_555
C4 Rh1 2.172 1_555 1_555
C5 Rh1 2.178 1_555 1_555
H12 C5 0.980 1_555 1_555
C6 Rh1 2.181 1_555 1_555
H13 C6 0.980 1_555 1_555
C7 Rh1 2.192 1_555 1_555
C8 C7 1.552 1_555 1_555
C9 C8 1.529 1_555 1_555
H14 C9 0.960 1_555 1_555
H15 C9 0.960 1_555 1_555
H16 C9 0.959 1_555 1_555
C10 C8 1.566 1_555 1_555
H17 C10 0.960 1_555 1_555
H18 C10 0.962 1_555 1_555
H19 C10 0.960 1_555 1_555
C11 C8 1.497 1_555 1_555
H20 C11 0.960 1_555 1_555
H21 C11 0.960 1_555 1_555
H22 C11 0.962 1_555 1_555
C12 C4 1.519 1_555 1_555
C13 C12 1.523 1_555 1_555
H23 C13 0.962 1_555 1_555
H24 C13 0.959 1_555 1_555
H25 C13 0.960 1_555 1_555
C14 C12 1.541 1_555 1_555
H26 C14 0.958 1_555 1_555
H27 C14 0.959 1_555 1_555
H28 C14 0.959 1_555 1_555
C15 C12 1.600 1_555 1_555
H29 C15 0.960 1_555 1_555
H30 C15 0.958 1_555 1_555
H31 C15 0.960 1_555 1_555
Rh1D Ni1 2.492 1_555 1_555
Se1D Ni1 2.363 1_555 1_555
Se2D Ni1 2.380 1_555 1_555
B1D H1D 1.100 1_555 1_555
B2D B1D 1.740 1_555 1_555
H2D B2D 1.100 1_555 1_555
B3D B2D 1.749 1_555 1_555
H3D B3D 1.101 1_555 1_555
B4D B3D 1.761 1_555 1_555
H4D B4D 1.099 1_555 1_555
B5D B1D 1.746 1_555 1_555
H5D B5D 1.100 1_555 1_555
B6D B1D 1.757 1_555 1_555
H6D B6D 1.100 1_555 1_555
B7D B2D 1.728 1_555 1_555
H7D B7D 1.100 1_555 1_555
B8D B3D 1.726 1_555 1_555
H8D B8D 1.101 1_555 1_555
B9D B4D 1.790 1_555 1_555
H9D B9D 1.099 1_555 1_555
B10D B5D 1.680 1_555 1_555
H10D B10D 1.100 1_555 1_555
C1D Se1D 1.977 1_555 1_555
C2D Se2D 1.988 1_555 1_555
C3D Rh1D 2.151 1_555 1_555
H11D C3D 0.979 1_555 1_555
C4D Rh1D 2.172 1_555 1_555
C5D Rh1D 2.178 1_555 1_555
H12D C5D 0.980 1_555 1_555
C6D Rh1D 2.181 1_555 1_555
H13D C6D 0.980 1_555 1_555
C7D Rh1D 2.192 1_555 1_555
C8D C7D 1.552 1_555 1_555
C9D C8D 1.529 1_555 1_555
H14D C9D 0.960 1_555 1_555
H15D C9D 0.960 1_555 1_555
H16D C9D 0.959 1_555 1_555
C10D C8D 1.566 1_555 1_555
H17D C10D 0.960 1_555 1_555
H18D C10D 0.962 1_555 1_555
H19D C10D 0.960 1_555 1_555
C11D C8D 1.497 1_555 1_555
H20D C11D 0.960 1_555 1_555
H21D C11D 0.960 1_555 1_555
H22D C11D 0.962 1_555 1_555
C12D C4D 1.519 1_555 1_555
C13D C12D 1.523 1_555 1_555
H23D C13D 0.962 1_555 1_555
H24D C13D 0.959 1_555 1_555
H25D C13D 0.960 1_555 1_555
C14D C12D 1.541 1_555 1_555
H26D C14D 0.958 1_555 1_555
H27D C14D 0.959 1_555 1_555
H28D C14D 0.959 1_555 1_555
C15D C12D 1.600 1_555 1_555
H29D C15D 0.960 1_555 1_555
H30D C15D 0.958 1_555 1_555
H31D C15D 0.960 1_555 1_555
Rh1 Se2 2.458 1_555 1_555
B1 C1 1.715 1_555 1_555
B1 C2 1.719 1_555 1_555
B2 B6 1.778 1_555 1_555
B2 C1 1.706 1_555 1_555
B3 B7 1.818 1_555 1_555
B3 C1 1.691 1_555 1_555
B4 B8 1.787 1_555 1_555
B4 C1 1.708 1_555 1_555
B4 C2 1.696 1_555 1_555
B5 B6 1.737 1_555 1_555
B5 B9 1.705 1_555 1_555
B5 C2 1.715 1_555 1_555
B6 B7 1.729 1_555 1_555
B6 B10 1.705 1_555 1_555
B7 B8 1.742 1_555 1_555
B7 B10 1.736 1_555 1_555
B8 B9 1.784 1_555 1_555
B8 B10 1.715 1_555 1_555
B9 B10 1.756 1_555 1_555
B9 C2 1.666 1_555 1_555
C1 C2 1.628 1_555 1_555
C3 C4 1.433 1_555 1_555
C3 C7 1.398 1_555 1_555
C4 C5 1.403 1_555 1_555
C5 C6 1.399 1_555 1_555
C6 C7 1.370 1_555 1_555
Rh1D Se1D 2.428 1_555 1_555
Rh1D Se2D 2.458 1_555 1_555
B1D C1D 1.715 1_555 1_555
B1D C2D 1.719 1_555 1_555
B2D B6D 1.778 1_555 1_555
B2D C1D 1.706 1_555 1_555
B3D B7D 1.818 1_555 1_555
B3D C1D 1.691 1_555 1_555
B4D B8D 1.787 1_555 1_555
B4D C1D 1.708 1_555 1_555
B4D C2D 1.696 1_555 1_555
B5D B6D 1.737 1_555 1_555
B5D B9D 1.705 1_555 1_555
B5D C2D 1.715 1_555 1_555
B6D B7D 1.729 1_555 1_555
B6D B10D 1.705 1_555 1_555
B7D B8D 1.742 1_555 1_555
B7D B10D 1.736 1_555 1_555
B8D B9D 1.784 1_555 1_555
B8D B10D 1.715 1_555 1_555
B9D B10D 1.756 1_555 1_555
B9D C2D 1.666 1_555 1_555
C1D C2D 1.628 1_555 1_555
C3D C4D 1.433 1_555 1_555
C3D C7D 1.398 1_555 1_555
C4D C5D 1.403 1_555 1_555
C5D C6D 1.399 1_555 1_555
C6D C7D 1.370 1_555 1_555
#END

data_CSD_CIF_TEQSEN
_audit_creation_date 1997-02-21
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD TEQSEN
_chemical_formula_sum 'C107 H118 Ag3 Cl1 O5 P6'
_chemical_formula_moiety
;
C91 H76 Ag3 P6 1+,Cl1 1-,4(C4 H10 O1),H2 O1
;
_journal_coden_Cambridge 580
_journal_volume 15
_journal_year 1996
_journal_page_first 1853
_journal_name_full 'Polyhedron '
loop_
_publ_author_name
"Chih-Fan Wang"
"Shie-Ming Peng"
"Chi-Keung Chan"
"Chi-Ming Che"
_chemical_name_systematic
;
bis(μ₃-Phenylacetylene)-tris(μ₂-bis(diphenylphosphino)methane)-tri-silve
r(i) chloride diethyl ether solvate monohydrate
;
_cell_volume   9072.165
_exptl_crystal_colour 'pale yellow'
_exptl_special_details
;
luminescent
Coordinates for the chloride ion are not published

;
_diffrn_ambient_temperature ?
_diffrn_special_details
;
The study was carried out at room temperature,in the range 283-303K

;
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.049
_refine_ls_wR_factor_gt 0.049
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'C 2/m'
_symmetry_Int_Tables_number 12
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y,-z
3 1/2+x,1/2+y,z
4 1/2-x,1/2+y,-z
5 -x,-y,-z
6 x,-y,z
7 -1/2-x,-1/2-y,-z
8 -1/2+x,-1/2-y,z
_cell_length_a 27.4243(24)
_cell_length_b 22.140(5)
_cell_length_c 14.9711(15)
_cell_angle_alpha 90
_cell_angle_beta 93.596(8)
_cell_angle_gamma 90
_cell_formula_units_Z 4
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
Ag 1.59
O 0.68
P 1.05
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Ag1 Ag 0.66664(4) 0.00000 0.40630(6)
Ag2 Ag 0.71368(3) 0.06471(3) 0.25958(4)
P1 P 0.65929(10) 0.09816(12) 0.48251(15)
P2 P 0.72156(9) 0.15959(11) 0.34703(15)
P3 P 0.72418(10) 0.06933(12) 0.09748(15)
C1 C 0.7585(5) 0.00000 0.3640(9)
C2 C 0.7798(5) 0.00000 0.4348(9)
C3 C 0.8084(6) 0.00000 0.5217(10)
C4 C 0.7850(7) 0.00000 0.6016(11)
C5 C 0.8099(8) 0.00000 0.6816(12)
C6 C 0.8588(9) 0.00000 0.6884(13)
C7 C 0.8845(7) 0.00000 0.6121(14)
C8 C 0.8592(7) 0.00000 0.5275(13)
C9 C 0.6386(5) 0.00000 0.2567(8)
C10 C 0.6000(5) 0.00000 0.2162(8)
C11 C 0.5519(5) 0.00000 0.1710(9)
C12 C 0.5275(4) 0.0544(7) 0.1495(7)
C13 C 0.4806(5) 0.0536(9) 0.1057(8)
C14 C 0.4576(10) 0.00000 0.0840(13)
C15 C 0.7125(3) 0.1473(4) 0.4660(6)
C16 C 0.7003(5) 0.00000 0.0390(8)
C17 C 0.6562(4) 0.0979(5) 0.6040(6)
C18 C 0.6131(5) 0.0855(8) 0.6401(8)
C19 C 0.6090(6) 0.0815(10) 0.7298(9)
C20 C 0.6497(6) 0.0894(7) 0.7870(8)
C21 C 0.6914(5) 0.1013(7) 0.7543(8)
C22 C 0.6964(5) 0.1055(6) 0.6619(7)
C23 C 0.6065(4) 0.1439(5) 0.4441(6)
C24 C 0.5730(5) 0.1204(7) 0.3833(9)
C25 C 0.5326(6) 0.1527(9) 0.3545(11)
C26 C 0.5272(6) 0.2086(9) 0.3851(10)
C27 C 0.5601(5) 0.2344(6) 0.4457(10)
C28 C 0.5997(4) 0.2020(5) 0.4758(8)
C29 C 0.6870(4) 0.2280(7) 0.3180(6)
C30 C 0.6575(5) 0.2287(6) 0.2424(7)
C31 C 0.6291(7) 0.2785(7) 0.2192(9)
C32 C 0.6322(6) 0.3290(6) 0.2711(9)
C33 C 0.6622(5) 0.3288(5) 0.3472(8)
C34 C 0.6890(4) 0.2785(5) 0.3712(7)
C35 C 0.7855(4) 0.1833(4) 0.3466(6)
C36 C 0.8000(4) 0.2296(5) 0.2924(8)
C37 C 0.8480(5) 0.2405(6) 0.2812(9)
C38 C 0.8829(4) 0.2064(6) 0.3231(9)
C39 C 0.8709(4) 0.1594(6) 0.3776(9)
C40 C 0.8223(4) 0.1489(5) 0.3891(7)
C41 C 0.6870(4) 0.1279(4) 0.0413(6)
C42 C 0.6368(4) 0.1255(5) 0.0461(7)
C43 C 0.6057(4) 0.1715(5) 0.0118(8)
C44 C 0.6266(5) 0.2203(6) -0.0274(9)
C45 C 0.6758(5) 0.2242(6) -0.0333(10)
C46 C 0.7053(4) 0.1787(5) 0.0011(8)
C47 C 0.7855(4) 0.0812(4) 0.0610(7)
C48 C 0.8222(4) 0.0941(6) 0.1235(8)
C49 C 0.8691(5) 0.1049(8) 0.0988(11)
C50 C 0.8783(6) 0.1007(8) 0.0122(13)
C51 C 0.8424(7) 0.0859(8) -0.0519(10)
C52 C 0.7965(5) 0.0769(7) -0.0274(8)
O1 O 1.00000 0.17869 0.00000
O2 O 1.00000 0.09879 0.50000
O3 O 1.0391(11) 0.00000 -0.3129(21)
O4 O 0.9886(8) 0.2539(12) 0.1323(15)
O5 O 1.0090(8) 0.1621(12) -0.2123(15)
C53 C 0.98314 0.05943 -0.13188
C54 C 0.98654 0.12273 -0.07454
C55 C 1.00871 0.10962 0.69057
C56 C 1.00579 0.11841 0.58180
H1 H 0.74800 0.00000 0.59600
H2 H 0.78900 0.00000 0.73700
H3 H 0.87600 0.00000 0.74600
H4 H 0.92000 0.00000 0.61500
H5 H 0.87600 0.00000 0.47100
H6 H 0.54400 0.09200 0.16700
H7 H 0.46500 0.09300 0.09300
H8 H 0.74100 0.12900 0.49500
H9 H 0.70800 0.18600 0.49500
H10 H 0.58400 0.08100 0.60000
H11 H 0.57800 0.07400 0.75600
H12 H 0.64800 0.08700 0.85100
H13 H 0.72200 0.10700 0.79300
H14 H 0.72800 0.11500 0.63900
H15 H 0.57800 0.07900 0.36000
H16 H 0.50700 0.13500 0.31100
H17 H 0.49700 0.23200 0.36300
H18 H 0.55400 0.27600 0.46800
H19 H 0.62400 0.21900 0.52100
H20 H 0.65600 0.19200 0.20400
H21 H 0.60900 0.28000 0.16500
H22 H 0.61200 0.36500 0.25700
H23 H 0.66600 0.36500 0.38500
H24 H 0.71000 0.27900 0.42600
H25 H 0.77500 0.25500 0.26200
H26 H 0.85700 0.27300 0.24300
H27 H 0.91800 0.21500 0.31400
H28 H 0.89500 0.13400 0.40900
H29 H 0.81300 0.11600 0.42900
H30 H 0.62400 0.09000 0.07600
H31 H 0.57100 0.16800 0.01800
H32 H 0.60700 0.25100 -0.05400
H33 H 0.69100 0.25800 -0.06400
H34 H 0.74100 0.18100 -0.00400
H35 H 0.81500 0.09700 0.18600
H36 H 0.89500 0.11700 0.14300
H37 H 0.91000 0.10700 -0.00700
H38 H 0.84900 0.08500 -0.11500
H39 H 0.76900 0.06700 -0.07300
H40 H 0.95900 0.06400 -0.18300
H41 H 1.01400 0.05100 -0.15300
H42 H 0.97400 0.02600 -0.09400
H43 H 0.99200 0.14800 -0.12600
H44 H 0.95300 0.12300 -0.06700
H45? H 1.01500 0.14900 -0.28000
H46 H 0.97900 0.09400 0.70600
H47 H 1.03400 0.08100 0.71000
H48 H 1.03700 0.13700 0.58000
H49 H 0.98100 0.15000 0.57600
Ag2E Ag 0.71368(3) -0.06471(3) 0.25958(4)
P3E P 0.72418(10) -0.06933(12) 0.09748(15)
P2E P 0.72156(9) -0.15959(11) 0.34703(15)
C15E C 0.7125(3) -0.1473(4) 0.4660(6)
P1E P 0.65929(10) -0.09816(12) 0.48251(15)
C13E C 0.4806(5) -0.0536(9) 0.1057(8)
C12E C 0.5275(4) -0.0544(7) 0.1495(7)
H6E H 0.54400 -0.09200 0.16700
H7E H 0.46500 -0.09300 0.09300
C17E C 0.6562(4) -0.0979(5) 0.6040(6)
C18E C 0.6131(5) -0.0855(8) 0.6401(8)
C19E C 0.6090(6) -0.0815(10) 0.7298(9)
C20E C 0.6497(6) -0.0894(7) 0.7870(8)
C21E C 0.6914(5) -0.1013(7) 0.7543(8)
C22E C 0.6964(5) -0.1055(6) 0.6619(7)
H14E H 0.72800 -0.11500 0.63900
H13E H 0.72200 -0.10700 0.79300
H12E H 0.64800 -0.08700 0.85100
H11E H 0.57800 -0.07400 0.75600
H10E H 0.58400 -0.08100 0.60000
C23E C 0.6065(4) -0.1439(5) 0.4441(6)
C24E C 0.5730(5) -0.1204(7) 0.3833(9)
C25E C 0.5326(6) -0.1527(9) 0.3545(11)
C26E C 0.5272(6) -0.2086(9) 0.3851(10)
C27E C 0.5601(5) -0.2344(6) 0.4457(10)
C28E C 0.5997(4) -0.2020(5) 0.4758(8)
H19E H 0.62400 -0.21900 0.52100
H18E H 0.55400 -0.27600 0.46800
H17E H 0.49700 -0.23200 0.36300
H16E H 0.50700 -0.13500 0.31100
H15E H 0.57800 -0.07900 0.36000
H8E H 0.74100 -0.12900 0.49500
H9E H 0.70800 -0.18600 0.49500
C29E C 0.6870(4) -0.2280(7) 0.3180(6)
C30E C 0.6575(5) -0.2287(6) 0.2424(7)
C31E C 0.6291(7) -0.2785(7) 0.2192(9)
C32E C 0.6322(6) -0.3290(6) 0.2711(9)
C33E C 0.6622(5) -0.3288(5) 0.3472(8)
C34E C 0.6890(4) -0.2785(5) 0.3712(7)
H24E H 0.71000 -0.27900 0.42600
H23E H 0.66600 -0.36500 0.38500
H22E H 0.61200 -0.36500 0.25700
H21E H 0.60900 -0.28000 0.16500
H20E H 0.65600 -0.19200 0.20400
C35E C 0.7855(4) -0.1833(4) 0.3466(6)
C36E C 0.8000(4) -0.2296(5) 0.2924(8)
C37E C 0.8480(5) -0.2405(6) 0.2812(9)
C38E C 0.8829(4) -0.2064(6) 0.3231(9)
C39E C 0.8709(4) -0.1594(6) 0.3776(9)
C40E C 0.8223(4) -0.1489(5) 0.3891(7)
H29E H 0.81300 -0.11600 0.42900
H28E H 0.89500 -0.13400 0.40900
H27E H 0.91800 -0.21500 0.31400
H26E H 0.85700 -0.27300 0.24300
H25E H 0.77500 -0.25500 0.26200
C41E C 0.6870(4) -0.1279(4) 0.0413(6)
C42E C 0.6368(4) -0.1255(5) 0.0461(7)
C43E C 0.6057(4) -0.1715(5) 0.0118(8)
C44E C 0.6266(5) -0.2203(6) -0.0274(9)
C45E C 0.6758(5) -0.2242(6) -0.0333(10)
C46E C 0.7053(4) -0.1787(5) 0.0011(8)
H34E H 0.74100 -0.18100 -0.00400
H33E H 0.69100 -0.25800 -0.06400
H32E H 0.60700 -0.25100 -0.05400
H31E H 0.57100 -0.16800 0.01800
H30E H 0.62400 -0.09000 0.07600
C47E C 0.7855(4) -0.0812(4) 0.0610(7)
C48E C 0.8222(4) -0.0941(6) 0.1235(8)
C49E C 0.8691(5) -0.1049(8) 0.0988(11)
C50E C 0.8783(6) -0.1007(8) 0.0122(13)
C51E C 0.8424(7) -0.0859(8) -0.0519(10)
C52E C 0.7965(5) -0.0769(7) -0.0274(8)
H39E H 0.76900 -0.06700 -0.07300
H38E H 0.84900 -0.08500 -0.11500
H37E H 0.91000 -0.10700 -0.00700
H36E H 0.89500 -0.11700 0.14300
H35E H 0.81500 -0.09700 0.18600
C54A C 1.01346 0.12273 0.07454
C53A C 1.01686 0.05943 0.13188
H40A H 1.04100 0.06400 0.18300
H41A H 0.98600 0.05100 0.15300
H42A H 1.02600 0.02600 0.09400
H43A H 1.00800 0.14800 0.12600
H44A H 1.04700 0.12300 0.06700
C56A C 0.99421 0.11841 0.41820
C55A C 0.99129 0.10962 0.30943
H46A H 1.02100 0.09400 0.29400
H47A H 0.96600 0.08100 0.29000
H48A H 0.96300 0.13700 0.42000
H49A H 1.01900 0.15000 0.42400
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Ag1 Ag2 2.983 1_555 1_555
Ag2 P2 2.477 1_555 1_555
P1 Ag1 2.469 1_555 1_555
P2 C15 1.834 1_555 1_555
P3 Ag2 2.464 1_555 1_555
C1 Ag1 2.636 1_555 1_555
C2 C1 1.178 1_555 1_555
C3 C2 1.476 1_555 1_555
C4 C3 1.392 1_555 1_555
C5 C4 1.341 1_555 1_555
C6 C5 1.339 1_555 1_555
C7 C6 1.379 1_555 1_555
C8 C3 1.390 1_555 1_555
C9 Ag1 2.322 1_555 1_555
C10 C9 1.186 1_555 1_555
C11 C10 1.444 1_555 1_555
C12 C11 1.405 1_555 1_555
C13 C12 1.407 1_555 1_555
C14 C13 1.373 1_555 1_555
C15 P1 1.849 1_555 1_555
C16 P3 1.865 1_555 1_555
C17 P1 1.826 1_555 1_555
C18 C17 1.358 1_555 1_555
C19 C18 1.358 1_555 1_555
C20 C19 1.375 1_555 1_555
C21 C20 1.299 1_555 1_555
C22 C17 1.369 1_555 1_555
C23 P1 1.830 1_555 1_555
C24 C23 1.356 1_555 1_555
C25 C24 1.366 1_555 1_555
C26 C25 1.331 1_555 1_555
C27 C26 1.364 1_555 1_555
C28 C23 1.388 1_555 1_555
C29 P2 1.825 1_555 1_555
C30 C29 1.349 1_555 1_555
C31 C30 1.382 1_555 1_555
C32 C31 1.361 1_555 1_555
C33 C32 1.363 1_555 1_555
C34 C29 1.372 1_555 1_555
C35 P2 1.831 1_555 1_555
C36 C35 1.381 1_555 1_555
C37 C36 1.359 1_555 1_555
C38 C37 1.343 1_555 1_555
C39 C38 1.375 1_555 1_555
C40 C35 1.387 1_555 1_555
C41 P3 1.822 1_555 1_555
C42 C41 1.384 1_555 1_555
C43 C42 1.405 1_555 1_555
C44 C43 1.372 1_555 1_555
C45 C44 1.360 1_555 1_555
C46 C41 1.385 1_555 1_555
C47 P3 1.819 1_555 1_555
C48 C47 1.361 1_555 1_555
C49 C48 1.381 1_555 1_555
C50 C49 1.339 1_555 1_555
C51 C50 1.371 1_555 1_555
C52 C47 1.379 1_555 1_555
O1 C54 1.693 1_555 1_555
O2 C56 1.300 1_555 1_555
C53 C54 1.643 1_555 1_555
C54 H43 0.971 1_555 1_555
C55 C56 1.637 1_555 1_555
C56 H48 0.952 1_555 1_555
H1 C4 1.013 1_555 1_555
H2 C5 1.037 1_555 1_555
H3 C6 0.957 1_555 1_555
H4 C7 0.972 1_555 1_555
H5 C8 0.988 1_555 1_555
H6 C12 0.975 1_555 1_555
H7 C13 0.985 1_555 1_555
H8 C15 0.960 1_555 1_555
H9 C15 0.972 1_555 1_555
H10 C18 0.973 1_555 1_555
H11 C19 0.973 1_555 1_555
H12 C20 0.964 1_555 1_555
H13 C21 0.997 1_555 1_555
H14 C22 0.975 1_555 1_555
H15 C24 0.993 1_555 1_555
H16 C25 1.007 1_555 1_555
H17 C26 1.015 1_555 1_555
H18 C27 0.997 1_555 1_555
H19 C28 0.994 1_555 1_555
H20 C30 0.995 1_555 1_555
H21 C31 0.953 1_555 1_555
H22 C32 0.986 1_555 1_555
H23 C33 0.983 1_555 1_555
H24 C34 0.972 1_555 1_555
H25 C36 0.977 1_555 1_555
H26 C37 0.961 1_555 1_555
H27 C38 0.999 1_555 1_555
H28 C39 0.967 1_555 1_555
H29 C40 0.986 1_555 1_555
H30 C42 0.980 1_555 1_555
H31 C43 0.965 1_555 1_555
H32 C44 0.939 1_555 1_555
H33 C45 0.984 1_555 1_555
H34 C46 0.988 1_555 1_555
H35 C48 0.970 1_555 1_555
H36 C49 0.977 1_555 1_555
H37 C50 0.943 1_555 1_555
H38 C51 0.973 1_555 1_555
H39 C52 1.009 1_555 1_555
H40 C53 0.985 1_555 1_555
H41 C53 0.941 1_555 1_555
H42 C53 0.975 1_555 1_555
H44 C54 0.934 1_555 1_555
H46 C55 0.928 1_555 1_555
H47 C55 0.970 1_555 1_555
H49 C56 0.975 1_555 1_555
Ag2E Ag1 2.983 1_555 1_555
P3E C16 1.865 1_555 1_555
P2E Ag2E 2.477 1_555 1_555
C15E P2E 1.834 1_555 1_555
P1E Ag1 2.469 1_555 1_555
C13E C14 1.373 1_555 1_555
C12E C11 1.405 1_555 1_555
H6E C12E 0.975 1_555 1_555
H7E C13E 0.985 1_555 1_555
C17E P1E 1.826 1_555 1_555
C18E C17E 1.358 1_555 1_555
C19E C18E 1.358 1_555 1_555
C20E C19E 1.375 1_555 1_555
C21E C20E 1.299 1_555 1_555
C22E C17E 1.369 1_555 1_555
H14E C22E 0.975 1_555 1_555
H13E C21E 0.997 1_555 1_555
H12E C20E 0.964 1_555 1_555
H11E C19E 0.973 1_555 1_555
H10E C18E 0.973 1_555 1_555
C23E P1E 1.830 1_555 1_555
C24E C23E 1.356 1_555 1_555
C25E C24E 1.366 1_555 1_555
C26E C25E 1.331 1_555 1_555
C27E C26E 1.364 1_555 1_555
C28E C23E 1.388 1_555 1_555
H19E C28E 0.994 1_555 1_555
H18E C27E 0.997 1_555 1_555
H17E C26E 1.015 1_555 1_555
H16E C25E 1.007 1_555 1_555
H15E C24E 0.993 1_555 1_555
H8E C15E 0.960 1_555 1_555
H9E C15E 0.972 1_555 1_555
C29E P2E 1.825 1_555 1_555
C30E C29E 1.349 1_555 1_555
C31E C30E 1.382 1_555 1_555
C32E C31E 1.361 1_555 1_555
C33E C32E 1.363 1_555 1_555
C34E C29E 1.372 1_555 1_555
H24E C34E 0.972 1_555 1_555
H23E C33E 0.983 1_555 1_555
H22E C32E 0.986 1_555 1_555
H21E C31E 0.953 1_555 1_555
H20E C30E 0.995 1_555 1_555
C35E P2E 1.831 1_555 1_555
C36E C35E 1.381 1_555 1_555
C37E C36E 1.359 1_555 1_555
C38E C37E 1.343 1_555 1_555
C39E C38E 1.375 1_555 1_555
C40E C35E 1.387 1_555 1_555
H29E C40E 0.986 1_555 1_555
H28E C39E 0.967 1_555 1_555
H27E C38E 0.999 1_555 1_555
H26E C37E 0.961 1_555 1_555
H25E C36E 0.977 1_555 1_555
C41E P3E 1.822 1_555 1_555
C42E C41E 1.384 1_555 1_555
C43E C42E 1.405 1_555 1_555
C44E C43E 1.372 1_555 1_555
C45E C44E 1.360 1_555 1_555
C46E C41E 1.385 1_555 1_555
H34E C46E 0.988 1_555 1_555
H33E C45E 0.984 1_555 1_555
H32E C44E 0.939 1_555 1_555
H31E C43E 0.965 1_555 1_555
H30E C42E 0.980 1_555 1_555
C47E P3E 1.819 1_555 1_555
C48E C47E 1.361 1_555 1_555
C49E C48E 1.381 1_555 1_555
C50E C49E 1.339 1_555 1_555
C51E C50E 1.371 1_555 1_555
C52E C47E 1.379 1_555 1_555
H39E C52E 1.009 1_555 1_555
H38E C51E 0.973 1_555 1_555
H37E C50E 0.943 1_555 1_555
H36E C49E 0.977 1_555 1_555
H35E C48E 0.970 1_555 1_555
C54A O1 1.693 1_555 1_555
C53A C54A 1.643 1_555 1_555
H40A C53A 0.985 1_555 1_555
H41A C53A 0.941 1_555 1_555
H42A C53A 0.975 1_555 1_555
H43A C54A 0.971 1_555 1_555
H44A C54A 0.934 1_555 1_555
C56A O2 1.300 1_555 1_555
C55A C56A 1.637 1_555 1_555
H46A C55A 0.928 1_555 1_555
H47A C55A 0.970 1_555 1_555
H48A C56A 0.952 1_555 1_555
H49A C56A 0.975 1_555 1_555
Ag2 Ag2E 2.865 1_555 1_555
Ag2 C9 2.507 1_555 1_555
Ag2 C1 2.401 1_555 1_555
C1 Ag2E 2.401 1_555 1_555
C7 C8 1.405 1_555 1_555
C9 Ag2E 2.507 1_555 1_555
C21 C22 1.402 1_555 1_555
C27 C28 1.355 1_555 1_555
C33 C34 1.370 1_555 1_555
C39 C40 1.374 1_555 1_555
C45 C46 1.372 1_555 1_555
C51 C52 1.348 1_555 1_555
Ag2E P3E 2.464 1_555 1_555
C15E P1E 1.849 1_555 1_555
C13E C12E 1.407 1_555 1_555
C21E C22E 1.402 1_555 1_555
C27E C28E 1.355 1_555 1_555
C33E C34E 1.370 1_555 1_555
C39E C40E 1.374 1_555 1_555
C45E C46E 1.372 1_555 1_555
C51E C52E 1.348 1_555 1_555
#END

data_CSD_CIF_TETPAK
_audit_creation_date 2007-02-21
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD TETPAK
_database_code_depnum_ccdc_archive 'CCDC 631292'
_chemical_formula_sum 'C19 H21 Br1 O5'
_chemical_formula_moiety
;
C19 H21 Br1 O5
;
_journal_coden_Cambridge 1088
_journal_year 2006
_journal_page_first 2176
_journal_name_full 'Synlett '
loop_
_publ_author_name
"T.Katoh"
"S.Mizumoto"
"M.Fudesaka"
"Y.Nakashima"
"T.Kajimoto"
"M.Node"
_chemical_name_systematic
;
(R,S)-2-(5-methoxy-5-oxopent-3-en-1-yl)-2-methyl-3-oxocyclopentyl 
p-bromobenzoate
;
_cell_volume   1858.037
_exptl_crystal_colour 'colorless'
_exptl_crystal_density_diffrn 1.463
_exptl_crystal_description 'needle'
_diffrn_ambient_temperature 293.1
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.0319
_refine_ls_wR_factor_gt 0.0319
_symmetry_cell_setting orthorhombic
_symmetry_space_group_name_H-M 'P 21 21 21'
_symmetry_Int_Tables_number 19
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,1/2-y,1/2+z
3 1/2+x,-y,1/2-z
4 1/2-x,1/2+y,-z
_cell_length_a 6.1223(4)
_cell_length_b 7.3737(4)
_cell_length_c 41.158(2)
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
Br 1.21
O 0.68
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Br1 Br -0.08730(6) 0.86321(4) 0.77398(1)
O1 O 0.3347(3) 0.5169(3) 0.63305(5)
O2 O 0.0086(2) 0.6175(2) 0.61574(4)
O3 O -0.4524(3) 0.6840(6) 0.55090(6)
O4 O 0.2266(3) 0.7376(3) 0.40257(5)
O5 O 0.5290(3) 0.6322(3) 0.42620(5)
C1 C -0.0180(4) 0.7700(2) 0.73246(5)
C2 C -0.1665(4) 0.7893(3) 0.70754(6)
C3 C -0.1126(3) 0.7278(2) 0.67668(5)
C4 C 0.0884(3) 0.6494(2) 0.67103(5)
C5 C 0.2354(4) 0.6274(3) 0.69677(6)
C6 C 0.1808(4) 0.6870(3) 0.72772(6)
C7 C 0.1602(3) 0.5866(2) 0.63837(5)
C8 C 0.0566(3) 0.5538(3) 0.58294(5)
C9 C -0.0490(5) 0.3690(3) 0.57887(6)
C10 C -0.2882(5) 0.4117(4) 0.57302(6)
C11 C -0.2940(4) 0.6006(4) 0.55964(6)
C12 C -0.0656(3) 0.6789(3) 0.55931(5)
C13 C -0.0566(6) 0.8786(3) 0.56801(6)
C14 C 0.0344(3) 0.6476(3) 0.52496(5)
C15 C -0.0905(4) 0.7328(4) 0.49706(6)
C16 C 0.0283(4) 0.7322(3) 0.46537(6)
C17 C 0.2294(4) 0.6802(3) 0.45959(6)
C18 C 0.3225(4) 0.6899(3) 0.42633(6)
C19 C 0.6344(5) 0.6304(6) 0.39475(6)
H1 H -0.30400 0.84500 0.71140
H2 H -0.21230 0.74000 0.65910
H3 H 0.37210 0.57020 0.69300
H4 H 0.27990 0.67290 0.74530
H5 H 0.20920 0.55230 0.57880
H6 H 0.01360 0.30630 0.56100
H7 H -0.03020 0.29920 0.59810
H8 H -0.34720 0.32730 0.55790
H9 H -0.36770 0.40530 0.59280
H10 H 0.08970 0.92150 0.56760
H11 H -0.11590 0.89440 0.58910
H12 H -0.14140 0.94490 0.55280
H13 H 0.17800 0.69640 0.52500
H14 H 0.04120 0.52050 0.52130
H15 H -0.22430 0.66880 0.49460
H16 H -0.12020 0.85540 0.50260
H17 H 0.309(5) 0.637(4) 0.4743(7)
H18 H 0.59850 0.52030 0.38400
H19 H 0.58590 0.73010 0.38200
H20 H 0.78820 0.63760 0.39750
H21? H -0.059(5) 0.759(5) 0.4471(8)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Br1 C1 1.890 1_555 1_555
O1 C7 1.206 1_555 1_555
O2 C7 1.334 1_555 1_555
O3 C11 1.203 1_555 1_555
O4 C18 1.194 1_555 1_555
O5 C18 1.334 1_555 1_555
C1 C2 1.378 1_555 1_555
C2 C3 1.388 1_555 1_555
C3 C4 1.379 1_555 1_555
C4 C5 1.400 1_555 1_555
C5 C6 1.388 1_555 1_555
C6 C1 1.376 1_555 1_555
C7 C4 1.488 1_555 1_555
C8 O2 1.459 1_555 1_555
C9 C8 1.518 1_555 1_555
C10 C9 1.517 1_555 1_555
C11 C10 1.498 1_555 1_555
C12 C8 1.535 1_555 1_555
C13 C12 1.516 1_555 1_555
C14 C12 1.558 1_555 1_555
C15 C14 1.516 1_555 1_555
C16 C15 1.493 1_555 1_555
C17 C16 1.311 1_555 1_555
C18 C17 1.485 1_555 1_555
C19 O5 1.446 1_555 1_555
H1 C2 0.950 1_555 1_555
H2 C3 0.951 1_555 1_555
H3 C5 0.950 1_555 1_555
H4 C6 0.950 1_555 1_555
H5 C8 0.950 1_555 1_555
H6 C9 0.950 1_555 1_555
H7 C9 0.951 1_555 1_555
H8 C10 0.951 1_555 1_555
H9 C10 0.950 1_555 1_555
H10 C13 0.950 1_555 1_555
H11 C13 0.948 1_555 1_555
H12 C13 0.949 1_555 1_555
H13 C14 0.950 1_555 1_555
H14 C14 0.950 1_555 1_555
H15 C15 0.951 1_555 1_555
H16 C15 0.950 1_555 1_555
H17 C17 0.840 1_555 1_555
H18 C19 0.950 1_555 1_555
H19 C19 0.951 1_555 1_555
H20 C19 0.950 1_555 1_555
C11 C12 1.513 1_555 1_555
#END

data_CSD_CIF_TIMLOS
_audit_creation_date 2013-10-10
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD TIMLOS
_database_code_depnum_ccdc_archive 'CCDC 965713'
_chemical_formula_sum 'C30 H33 As2 I3 O1 P2'
_chemical_formula_moiety
;
C26 H23 As2 I2 P2 1+,C4 H10 O1,I1 1-
;
_journal_coden_Cambridge 1220
_journal_volume 17
_journal_year 2013
_journal_page_first 11768
_journal_name_full 'Chem.-Eur.J. '
loop_
_publ_author_name
"J.W.Dube"
"P.J. Ragogna"
_chemical_name_systematic
;
3-(diphenylphosphino)-2,4-diiodo-1,1-diphenyl-1,2,4-phosphadiarsolanium 
iodide diethyl ether solvate
;
_cell_volume   3311.434
_exptl_crystal_colour 'yellow'
_exptl_crystal_density_diffrn 2.01
_exptl_crystal_description 'block'
_diffrn_ambient_temperature 150
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.0458
_refine_ls_wR_factor_gt 0.0458
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 21/n'
_symmetry_Int_Tables_number 14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2-x,1/2+y,1/2-z
3 -x,-y,-z
4 -1/2+x,-1/2-y,-1/2+z
_cell_length_a 15.2080(7)
_cell_length_b 11.7522(4)
_cell_length_c 18.6360(8)
_cell_angle_alpha 90
_cell_angle_beta 96.176(3)
_cell_angle_gamma 90
_cell_formula_units_Z 4
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
As 1.21
I 1.40
O 0.68
P 1.05
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
I1 I 0.14140(4) 0.36429(5) 0.21948(3)
As1 As 0.14206(5) 0.34360(7) 0.38281(4)
P1 P 0.16159(12) 0.54354(17) 0.3801(1)
C1 C 0.0629(5) 0.6087(7) 0.3360(4)
I2 I 0.14731(4) 0.32057(5) 0.52605(3)
As2 As 0.31763(5) 0.42732(7) 0.30762(4)
P2 P 0.30446(13) 0.17848(18) 0.35779(11)
C2 C -0.0153(5) 0.5477(8) 0.3255(5)
H1 H -0.01710 0.47040 0.34020
I3 I 0.46646(3) 0.48174(5) 0.39180(3)
C3 C -0.0915(6) 0.6010(8) 0.2930(5)
H2 H -0.14590 0.56060 0.28780
C4 C -0.0888(6) 0.7115(8) 0.2684(5)
H3 H -0.14010 0.74630 0.24430
C5 C -0.0096(6) 0.7711(8) 0.2795(5)
H4 H -0.00740 0.84770 0.26360
C6 C 0.0668(6) 0.7203(7) 0.3136(5)
H5 H 0.12060 0.76190 0.32120
C7 C 0.1831(5) 0.6055(7) 0.4683(4)
C8 C 0.1119(5) 0.6461(7) 0.5036(5)
H6 H 0.05370 0.64530 0.47920
C9 C 0.1261(6) 0.6868(7) 0.5727(4)
H7 H 0.07790 0.71430 0.59620
C10 C 0.2129(6) 0.6877(8) 0.6090(5)
H8 H 0.22310 0.71490 0.65720
C11 C 0.2821(6) 0.6491(8) 0.5744(5)
H9 H 0.34030 0.65140 0.59860
C12 C 0.2690(5) 0.6071(7) 0.5053(5)
H10 H 0.31770 0.57920 0.48250
C13 C 0.2536(5) 0.5696(6) 0.3304(4)
H11 H 0.29560 0.62130 0.35860
H12 H 0.23240 0.60860 0.28470
C14 C 0.2711(5) 0.3260(6) 0.3819(4)
H13 H 0.30120 0.34600 0.43060
C15 C 0.2219(6) 0.0901(7) 0.3967(5)
C16 C 0.1385(5) 0.0827(7) 0.3568(5)
H14 H 0.12620 0.12360 0.31290
C17 C 0.0740(7) 0.0144(9) 0.3825(7)
H15 H 0.01720 0.00940 0.35590
C18 C 0.0911(7) -0.0464(9) 0.4462(8)
H16 H 0.04620 -0.09160 0.46370
C19 C 0.1741(7) -0.0406(9) 0.4837(7)
H17 H 0.18680 -0.08340 0.52680
C20 C 0.2391(6) 0.0271(8) 0.4591(6)
H18 H 0.29610 0.03020 0.48550
C21 C 0.4062(5) 0.1641(6) 0.4201(4)
C22 C 0.4139(6) 0.1979(7) 0.4922(5)
H19 H 0.36330 0.22530 0.51250
C23 C 0.4937(6) 0.1919(8) 0.5343(5)
H20 H 0.49860 0.21600 0.58330
C24 C 0.5665(6) 0.1506(8) 0.5048(5)
H21 H 0.62190 0.14640 0.53360
C25 C 0.5598(6) 0.1154(8) 0.4343(5)
H22 H 0.61040 0.08660 0.41460
C26 C 0.4796(5) 0.1218(7) 0.3915(5)
H23 H 0.47510 0.09710 0.34270
C27 C 0.6586(14) 0.5105(17) 0.2443(9)
H24 H 0.59740 0.48120 0.24300
H25 H 0.69670 0.47410 0.28430
C28 C 0.6660(12) 0.823(2) 0.3101(10)
H26 H 0.64220 0.86110 0.35040
H27 H 0.64660 0.86260 0.26500
H28 H 0.73070 0.82250 0.31800
O1 O 0.6623(9) 0.6330(16) 0.2477(7)
C29 C 0.6327(12) 0.7014(19) 0.3052(9)
H29 H 0.65110 0.66310 0.35170
H30 H 0.56720 0.70310 0.29900
C30 C 0.6953(11) 0.498(3) 0.1726(8)
H31 H 0.69940 0.41700 0.16070
H32 H 0.75430 0.53240 0.17550
H33 H 0.65610 0.53630 0.13500
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
As1 P1 2.370 1_555 1_555
P1 C1 1.803 1_555 1_555
C1 C2 1.384 1_555 1_555
I2 As1 2.676 1_555 1_555
As2 I3 2.689 1_555 1_555
P2 C14 1.875 1_555 1_555
C2 H1 0.950 1_555 1_555
C3 C2 1.397 1_555 1_555
H2 C3 0.950 1_555 1_555
C4 C3 1.379 1_555 1_555
H3 C4 0.950 1_555 1_555
C5 C4 1.389 1_555 1_555
H4 C5 0.949 1_555 1_555
C6 C1 1.380 1_555 1_555
H5 C6 0.951 1_555 1_555
C7 P1 1.795 1_555 1_555
C8 C7 1.409 1_555 1_555
H6 C8 0.951 1_555 1_555
C9 C8 1.369 1_555 1_555
H7 C9 0.950 1_555 1_555
C10 C9 1.417 1_555 1_555
H8 C10 0.950 1_555 1_555
C11 C10 1.369 1_555 1_555
H9 C11 0.950 1_555 1_555
C12 C7 1.410 1_555 1_555
H10 C12 0.951 1_555 1_555
C13 P1 1.786 1_555 1_555
H11 C13 0.991 1_555 1_555
H12 C13 0.990 1_555 1_555
C14 As1 1.975 1_555 1_555
H13 C14 1.000 1_555 1_555
C15 P2 1.838 1_555 1_555
C16 C15 1.402 1_555 1_555
H14 C16 0.950 1_555 1_555
C17 C16 1.392 1_555 1_555
H15 C17 0.950 1_555 1_555
C18 C17 1.386 1_555 1_555
H16 C18 0.950 1_555 1_555
C19 C18 1.377 1_555 1_555
H17 C19 0.950 1_555 1_555
C20 C15 1.380 1_555 1_555
H18 C20 0.950 1_555 1_555
C21 P2 1.840 1_555 1_555
C22 C21 1.394 1_555 1_555
H19 C22 0.950 1_555 1_555
C23 C22 1.374 1_555 1_555
H20 C23 0.951 1_555 1_555
C24 C23 1.376 1_555 1_555
H21 C24 0.950 1_555 1_555
C25 C24 1.371 1_555 1_555
H22 C25 0.950 1_555 1_555
C26 C21 1.380 1_555 1_555
H23 C26 0.950 1_555 1_555
C27 H24 0.990 1_555 1_555
H25 C27 0.991 1_555 1_555
C28 H26 0.977 1_555 1_555
H27 C28 0.978 1_555 1_555
H28 C28 0.979 1_555 1_555
O1 C27 1.442 1_555 1_555
C29 C28 1.516 1_555 1_555
H29 C29 0.990 1_555 1_555
H30 C29 0.991 1_555 1_555
C30 C27 1.510 1_555 1_555
H31 C30 0.981 1_555 1_555
H32 C30 0.980 1_555 1_555
H33 C30 0.979 1_555 1_555
As2 C13 2.003 1_555 1_555
As2 C14 2.011 1_555 1_555
C5 C6 1.397 1_555 1_555
C11 C12 1.373 1_555 1_555
C19 C20 1.385 1_555 1_555
C25 C26 1.386 1_555 1_555
O1 C29 1.449 1_555 1_555
#END

data_CSD_CIF_TINMUA
_audit_creation_date 2013-10-10
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD TINMUA
_database_code_depnum_ccdc_archive 'CCDC 937675'
_chemical_formula_sum 'C33 H51 B9 F3 N1 O4 P2 Rh1 S2'
_chemical_formula_moiety
;
C26 H38 B9 N1 P2 Rh1 S1 1+,0.5(C6 H14),C1 F3 O3 S1 1-,C3 H6 O1
;
_journal_coden_Cambridge 222
_journal_volume 43
_journal_year 2014
_journal_page_first 5121
_journal_name_full 'Dalton Trans. '
loop_
_publ_author_name
"B.Calvo"
"R.Macias"
"M.J.Artigas"
"F.J.Lahoz"
"L.A.Oro"
_chemical_name_systematic
;
1,3-\mH-1-(trimethylphosphine)-1-(triphenylphosphine)-3-(pyridinium-1-yl)-1-rh
oda-2-thia-isonido-undecaborane(8) trifluoromethanesulfonate acetone hexane 
solvate
;
_cell_volume   8449.101
_exptl_crystal_colour 'orange'
_exptl_crystal_density_diffrn 1.429
_exptl_crystal_description 'prism'
_diffrn_ambient_temperature 100
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.0371
_refine_ls_wR_factor_gt 0.0371
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'C 2/c'
_symmetry_Int_Tables_number 15
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y,1/2-z
3 1/2+x,1/2+y,z
4 1/2-x,1/2+y,1/2-z
5 -x,-y,-z
6 x,-y,-1/2+z
7 -1/2-x,-1/2-y,-z
8 -1/2+x,-1/2-y,-1/2+z
_cell_length_a 30.936(5)
_cell_length_b 17.832(3)
_cell_length_c 15.995(3)
_cell_angle_alpha 90
_cell_angle_beta 106.754(2)
_cell_angle_gamma 90
_cell_formula_units_Z 8
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
B 0.83
F 0.64
N 0.68
O 0.68
P 1.05
Rh 1.42
S 1.02
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N1 N 0.14612(11) 0.12584(18) 1.3594(2)
P1 P 0.16582(3) 0.18118(6) 1.09197(6)
P2 P 0.05572(4) 0.22105(6) 1.09220(7)
S1 S 0.08078(4) 0.03914(6) 1.02851(7)
Rh1 Rh 0.108848(10) 0.127127(17) 1.142863(19)
C1 C 0.07614(14) 0.3162(2) 1.0947(3)
H1 H 0.05040 0.35060 1.07590
H2 H 0.09510 0.32080 1.05540
H3 H 0.09390 0.32890 1.15430
C2 C 0.01652(15) 0.2281(3) 1.1566(3)
H4 H -0.00560 0.26760 1.13250
H5 H 0.03300 0.24030 1.21710
H6 H 0.00080 0.18010 1.15500
C3 C 0.01949(14) 0.2099(3) 0.9814(3)
H7 H 0.00820 0.15830 0.97280
H8 H 0.03670 0.22090 0.94010
H9 H -0.00610 0.24460 0.97130
C4 C 0.20601(13) 0.1123(2) 1.0737(2)
C5 C 0.20489(14) 0.0865(2) 0.9910(3)
H10 H 0.18330 0.10610 0.94090
C6 C 0.23523(15) 0.0325(2) 0.9817(3)
H11 H 0.23440 0.01530 0.92500
C7 C 0.26664(14) 0.0034(2) 1.0535(3)
H12 H 0.28720 -0.03410 1.04670
C8 C 0.26811(14) 0.0292(2) 1.1359(3)
H13 H 0.28990 0.00950 1.18570
C9 C 0.23807(13) 0.0835(2) 1.1463(3)
H14 H 0.23940 0.10110 1.20310
C10 C 0.14608(13) 0.2296(2) 0.9860(2)
C11 C 0.16078(14) 0.3007(2) 0.9721(3)
H15 H 0.18230 0.32610 1.01780
C12 C 0.14374(17) 0.3346(3) 0.8908(3)
H16 H 0.15330 0.38370 0.88140
C13 C 0.11558(14) 0.1930(2) 0.9178(3)
H17 H 0.10560 0.14410 0.92670
C14 C 0.09928(16) 0.2266(3) 0.8365(3)
H18 H 0.07860 0.20060 0.79000
C15 C 0.11318(16) 0.2973(3) 0.8240(3)
H19 H 0.10170 0.32090 0.76880
C16 C 0.20306(13) 0.2488(2) 1.1639(2)
C17 C 0.24444(14) 0.2664(2) 1.1499(3)
H20 H 0.25340 0.24160 1.10500
C18 C 0.27246(14) 0.3195(2) 1.2007(3)
H21 H 0.30040 0.33140 1.19040
C19 C 0.25981(14) 0.3554(2) 1.2666(3)
H22 H 0.27890 0.39240 1.30120
C20 C 0.21956(14) 0.3374(2) 1.2823(3)
H23 H 0.21120 0.36140 1.32830
C21 C 0.19119(13) 0.2843(2) 1.2309(2)
H24 H 0.16340 0.27220 1.24190
C22 C 0.12107(17) 0.1463(3) 1.4116(3)
H25 H 0.08950 0.13650 1.39400
C23 C 0.14055(19) 0.1812(3) 1.4903(3)
H26 H 0.12240 0.19550 1.52650
C24 C 0.18606(18) 0.1953(3) 1.5164(3)
H27 H 0.19970 0.22010 1.57010
C25 C 0.21142(17) 0.1727(3) 1.4635(3)
H28 H 0.24310 0.18060 1.48100
C26 C 0.19089(15) 0.1389(2) 1.3852(3)
H29 H 0.20860 0.12420 1.34840
B1 B 0.12473(16) 0.0862(3) 1.2711(3)
B2 B 0.04516(16) 0.0374(3) 1.1111(3)
H30 H 0.00910 0.05330 1.07990
B3 B 0.13154(17) -0.0080(3) 1.1097(3)
H31 H 0.15830 -0.02480 1.07880
B4 B 0.15167(16) 0.0219(3) 1.2244(3)
H32 H 0.18940 0.02080 1.24970
B5 B 0.06832(16) 0.0634(3) 1.2268(3)
H33 H 0.04370 0.09260 1.25500
B6 B 0.07441(17) -0.0525(3) 1.0948(3)
H34 H 0.05970 -0.10350 1.05600
B7 B 0.10928(16) -0.0064(3) 1.2771(3)
H35 H 0.11460 -0.03250 1.34300
B8 B 0.06130(16) -0.0325(3) 1.1914(3)
H36 H 0.03460 -0.06830 1.20610
B9 B 0.11816(16) -0.0609(3) 1.1912(3)
H37 H 0.13370 -0.11780 1.20670
C27 C 0.0930(2) 0.4324(3) 0.3229(4)
S2 S 0.10943(4) 0.34999(7) 0.38320(8)
O1 O 0.15489(11) 0.3678(2) 0.4339(2)
O2 O 0.07724(12) 0.3431(2) 0.4340(2)
O3 O 0.10532(11) 0.29571(18) 0.31593(19)
F1 F 0.09232(15) 0.49389(18) 0.3725(2)
F2 F 0.11877(12) 0.45044(19) 0.2723(2)
F3 F 0.04959(12) 0.42879(18) 0.2679(2)
C28 C 0.17917(17) 0.4310(3) 0.6259(3)
C29 C 0.1599(2) 0.5066(3) 0.5941(3)
H38 H 0.14420 0.52690 0.63430
H39 H 0.13860 0.50150 0.53570
H40 H 0.18440 0.54060 0.59160
C30 C 0.1476(2) 0.3754(4) 0.6448(4)
H41 H 0.12350 0.36450 0.59120
H42 H 0.13440 0.39590 0.68880
H43 H 0.16400 0.32920 0.66710
O4 O 0.21851(11) 0.4167(2) 0.6361(2)
C31 C -0.0009(8) 0.5129(8) 0.4582(9)
H44 H -0.01720 0.47150 0.42090
H45 H 0.03080 0.50730 0.45780
C32 C -0.0157(5) 0.5787(8) 0.4010(13)
H46 H -0.01440 0.62040 0.44250
H47 H -0.04830 0.56940 0.37350
C33 C 0.0005(8) 0.6160(15) 0.3253(17)
H48 H -0.00970 0.58540 0.27230
H49 H 0.03360 0.61910 0.34330
H50 H -0.01230 0.66650 0.31350
C31D C 0.0009(8) 0.4871(8) 0.5418(9)
H44D H 0.01720 0.52850 0.57910
H45D H -0.03080 0.49270 0.54220
C32D C 0.0157(5) 0.4213(8) 0.5990(13)
H46D H 0.01440 0.37960 0.55750
H47D H 0.04830 0.43060 0.62650
C33D C -0.0005(8) 0.3840(15) 0.6747(17)
H48D H 0.00970 0.41460 0.72770
H49D H -0.03360 0.38090 0.65670
H50D H 0.01230 0.33350 0.68650
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
N1 C22 1.343 1_555 1_555
P1 Rh1 2.351 1_555 1_555
P2 Rh1 2.323 1_555 1_555
S1 Rh1 2.376 1_555 1_555
Rh1 B1 2.098 1_555 1_555
C1 P2 1.807 1_555 1_555
H1 C1 0.981 1_555 1_555
H2 C1 0.979 1_555 1_555
H3 C1 0.980 1_555 1_555
C2 P2 1.808 1_555 1_555
H4 C2 0.980 1_555 1_555
H5 C2 0.979 1_555 1_555
H6 C2 0.981 1_555 1_555
C3 P2 1.814 1_555 1_555
H7 C3 0.980 1_555 1_555
H8 C3 0.980 1_555 1_555
H9 C3 0.981 1_555 1_555
C4 P1 1.830 1_555 1_555
C5 C4 1.391 1_555 1_555
H10 C5 0.950 1_555 1_555
C6 C5 1.382 1_555 1_555
H11 C6 0.951 1_555 1_555
C7 C6 1.374 1_555 1_555
H12 C7 0.950 1_555 1_555
C8 C7 1.384 1_555 1_555
H13 C8 0.950 1_555 1_555
C9 C4 1.390 1_555 1_555
H14 C9 0.951 1_555 1_555
C10 P1 1.842 1_555 1_555
C11 C10 1.386 1_555 1_555
H15 C11 0.950 1_555 1_555
C12 C11 1.393 1_555 1_555
H16 C12 0.950 1_555 1_555
C13 C10 1.383 1_555 1_555
H17 C13 0.949 1_555 1_555
C14 C13 1.388 1_555 1_555
H18 C14 0.950 1_555 1_555
C15 C12 1.377 1_555 1_555
H19 C15 0.950 1_555 1_555
C16 P1 1.828 1_555 1_555
C17 C16 1.397 1_555 1_555
H20 C17 0.950 1_555 1_555
C18 C17 1.379 1_555 1_555
H21 C18 0.949 1_555 1_555
C19 C18 1.383 1_555 1_555
H22 C19 0.950 1_555 1_555
C20 C19 1.377 1_555 1_555
H23 C20 0.949 1_555 1_555
C21 C16 1.382 1_555 1_555
H24 C21 0.951 1_555 1_555
C22 H25 0.951 1_555 1_555
C23 C22 1.378 1_555 1_555
H26 C23 0.950 1_555 1_555
C24 C23 1.371 1_555 1_555
H27 C24 0.950 1_555 1_555
C25 C24 1.370 1_555 1_555
H28 C25 0.949 1_555 1_555
C26 N1 1.347 1_555 1_555
H29 C26 0.949 1_555 1_555
B1 N1 1.547 1_555 1_555
B2 S1 1.949 1_555 1_555
H30 B2 1.119 1_555 1_555
B3 S1 1.919 1_555 1_555
H31 B3 1.120 1_555 1_555
B4 Rh1 2.446 1_555 1_555
H32 B4 1.120 1_555 1_555
B5 Rh1 2.374 1_555 1_555
H33 B5 1.119 1_555 1_555
B6 S1 1.988 1_555 1_555
H34 B6 1.121 1_555 1_555
B7 B1 1.729 1_555 1_555
H35 B7 1.120 1_555 1_555
B8 B2 1.756 1_555 1_555
H36 B8 1.121 1_555 1_555
B9 B3 1.753 1_555 1_555
H37 B9 1.120 1_555 1_555
C27 S2 1.751 1_555 1_555
S2 O1 1.442 1_555 1_555
O2 S2 1.461 1_555 1_555
O3 S2 1.425 1_555 1_555
F1 C27 1.357 1_555 1_555
F2 C27 1.329 1_555 1_555
F3 C27 1.379 1_555 1_555
C28 C29 1.502 1_555 1_555
C29 H38 0.980 1_555 1_555
H39 C29 0.980 1_555 1_555
H40 C29 0.980 1_555 1_555
C30 C28 1.483 1_555 1_555
H41 C30 0.980 1_555 1_555
H42 C30 0.981 1_555 1_555
H43 C30 0.979 1_555 1_555
O4 C28 1.208 1_555 1_555
C31 H44 0.991 1_555 1_555
H45 C31 0.988 1_555 1_555
C32 C31 1.477 1_555 1_555
H46 C32 0.990 1_555 1_555
H47 C32 0.991 1_555 1_555
C33 C32 1.584 1_555 1_555
H48 C33 0.981 1_555 1_555
H49 C33 0.982 1_555 1_555
H50 C33 0.980 1_555 1_555
C31D C31 1.400 1_555 1_555
H44D C31D 0.991 1_555 1_555
H45D C31D 0.988 1_555 1_555
C32D C31D 1.477 1_555 1_555
H46D C32D 0.990 1_555 1_555
H47D C32D 0.991 1_555 1_555
C33D C32D 1.584 1_555 1_555
H48D C33D 0.981 1_555 1_555
H49D C33D 0.982 1_555 1_555
H50D C33D 0.980 1_555 1_555
Rh1 B2 2.474 1_555 1_555
Rh1 B3 2.607 1_555 1_555
C8 C9 1.385 1_555 1_555
C14 C15 1.365 1_555 1_555
C20 C21 1.388 1_555 1_555
C25 C26 1.370 1_555 1_555
B1 B4 1.711 1_555 1_555
B1 B5 1.732 1_555 1_555
B2 B5 1.841 1_555 1_555
B2 B6 1.895 1_555 1_555
B3 B4 1.838 1_555 1_555
B3 B6 1.889 1_555 1_555
B4 B7 1.823 1_555 1_555
B4 B9 1.794 1_555 1_555
B5 B7 1.793 1_555 1_555
B5 B8 1.795 1_555 1_555
B6 B8 1.744 1_555 1_555
B6 B9 1.740 1_555 1_555
B7 B8 1.768 1_555 1_555
B7 B9 1.768 1_555 1_555
B8 B9 1.831 1_555 1_555
#END

data_CSD_CIF_TOPKUF
_audit_creation_date 2009-05-12
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD TOPKUF
_database_code_depnum_ccdc_archive 'CCDC 692938'
_chemical_formula_sum 'C47 H39.5 F12 Fe1 N14.5 P2'
_chemical_formula_moiety
;
C42 H32 Fe1 N12 2+,2(F6 P1 1-),2.5(C2 H3 N1)
;
_journal_coden_Cambridge 222
_journal_year 2008
_journal_page_first 6742
_journal_name_full 'Dalton Trans. '
loop_
_publ_author_name
"J.E.Beves"
"E.C.Constable"
"C.E.Housecroft"
"C.J.Kepert"
"M.Neuburger"
"D.J.Price"
"S.Schaffner"
"J.A.Zampese"
_chemical_name_systematic
;
bis(4-Pyridinecarbaldehyde 
4'-(2,2':6',2''-terpyridyl)hydrazone-N,N',N'')-iron(ii) 
bis(hexafluorophosphate) acetonitrile solvate
;
_cell_volume   2557.001
_exptl_crystal_colour 'red'
_exptl_crystal_density_diffrn 1.498
_exptl_crystal_description 'plate'
_diffrn_ambient_temperature 173
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.0459
_refine_ls_wR_factor_gt 0.0459
_symmetry_cell_setting triclinic
_symmetry_space_group_name_H-M 'P -1'
_symmetry_Int_Tables_number 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,-z
_cell_length_a 10.2902(2)
_cell_length_b 13.5226(3)
_cell_length_c 20.1859(4)
_cell_angle_alpha 89.1662(9)
_cell_angle_beta 79.5970(12)
_cell_angle_gamma 67.9900(11)
_cell_formula_units_Z 2
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
F 0.64
Fe 1.34
N 0.68
P 1.05
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Fe1 Fe 0.26667(4) 0.23084(3) 0.757531(17)
N1 N 0.1100(2) 0.31934(18) 0.71271(11)
N2 N 0.1336(2) 0.30729(17) 0.83403(10)
N3 N 0.3810(2) 0.17033(17) 0.82798(10)
N4 N 0.3636(2) 0.33044(17) 0.73166(10)
N5 N 0.3996(2) 0.15278(17) 0.68169(10)
N6 N 0.2129(2) 0.10487(17) 0.75739(10)
N7 N -0.1627(2) 0.4571(2) 1.00401(12)
N8 N -0.2963(2) 0.52765(18) 1.00149(12)
N9 N -0.8081(3) 0.7857(2) 1.07544(15)
N10 N 0.6959(3) -0.0285(2) 0.51979(12)
N11 N 0.7942(2) 0.0034(2) 0.48143(11)
N12 N 1.2044(3) -0.0007(2) 0.29815(12)
N13 N 0.8428(4) 0.2896(3) 0.5157(2)
N14 N 0.4544(5) 0.3624(4) 0.1760(3)
N15 N 0.3136(10) -0.0468(7) 0.9108(5)
C1 C 0.1133(3) 0.3252(2) 0.64616(14)
C2 C 0.0011(4) 0.3955(3) 0.61949(16)
C3 C -0.1189(4) 0.4621(3) 0.66263(17)
C4 C -0.1245(3) 0.4568(3) 0.73150(16)
C5 C -0.0082(3) 0.3859(2) 0.75547(13)
C6 C 0.0036(3) 0.3776(2) 0.82712(13)
C7 C -0.0992(3) 0.4314(2) 0.88205(13)
C8 C -0.0655(3) 0.4117(2) 0.94633(13)
C9 C 0.0708(3) 0.3401(2) 0.95302(13)
C10 C 0.1673(3) 0.2895(2) 0.89585(12)
C11 C 0.3141(3) 0.2101(2) 0.89208(12)
C12 C 0.3791(3) 0.1769(2) 0.94696(14)
C13 C 0.5168(3) 0.1007(2) 0.93724(15)
C14 C 0.5846(3) 0.0589(2) 0.87248(15)
C15 C 0.5140(3) 0.0952(2) 0.81961(13)
C16 C 0.3292(3) 0.4278(2) 0.76085(14)
C17 C 0.4041(3) 0.4921(2) 0.73940(16)
C18 C 0.5172(3) 0.4559(3) 0.68576(16)
C19 C 0.5518(3) 0.3572(2) 0.65378(15)
C20 C 0.4731(3) 0.2959(2) 0.67718(13)
C21 C 0.4942(3) 0.1912(2) 0.64707(12)
C22 C 0.5948(3) 0.1352(2) 0.59168(12)
C23 C 0.5979(3) 0.0356(2) 0.57206(12)
C24 C 0.4985(3) -0.0038(2) 0.60796(13)
C25 C 0.4013(3) 0.0572(2) 0.66228(13)
C26 C 0.2914(3) 0.0293(2) 0.70671(12)
C27 C 0.2689(3) -0.0651(2) 0.69981(14)
C28 C 0.1646(3) -0.0833(2) 0.74599(15)
C29 C 0.0850(3) -0.0069(2) 0.79757(15)
C30 C 0.1122(3) 0.0853(2) 0.80176(13)
C31 C -0.3822(3) 0.5566(2) 1.05832(14)
C32 C -0.5286(3) 0.6338(2) 1.06239(15)
C33 C -0.6149(3) 0.6715(2) 1.12538(16)
C34 C -0.7507(3) 0.7467(3) 1.12890(17)
C35 C -0.7251(3) 0.7473(3) 1.01464(17)
C36 C -0.5863(3) 0.6733(2) 1.00586(16)
C37 C 0.8877(3) -0.0672(2) 0.43837(13)
C38 C 0.9969(3) -0.0429(2) 0.39166(13)
C39 C 1.0101(3) 0.0548(2) 0.39309(15)
C40 C 1.1137(3) 0.0722(3) 0.34586(16)
C41 C 1.1902(3) -0.0948(3) 0.29764(14)
C42 C 1.0907(3) -0.1205(3) 0.34239(14)
C43 C 0.8186(5) 0.3347(3) 0.4695(2)
C44 C 0.7852(9) 0.3912(5) 0.4087(3)
C45 C 0.4382(5) 0.2873(4) 0.1956(3)
C46 C 0.4091(7) 0.1962(4) 0.2240(4)
C47 C 0.2145(12) -0.0070(6) 0.9507(4)
C48 C 0.0756(15) 0.0287(11) 0.9966(6)
P1 P -0.01955(9) 0.71290(6) 0.84092(4)
P2 P 0.36912(11) 0.32296(7) 0.46115(4)
F1 F 0.0601(2) 0.59714(16) 0.86927(10)
F2 F -0.0949(2) 0.82686(17) 0.81415(12)
F3 F 0.0350(3) 0.7624(2) 0.89571(18)
F4 F -0.0714(4) 0.6582(2) 0.78844(13)
F5 F -0.1598(2) 0.7270(2) 0.89409(12)
F6 F 0.1209(3) 0.6954(2) 0.78785(16)
F7 F 0.2106(3) 0.4103(2) 0.47412(14)
F8 F 0.5238(3) 0.2314(2) 0.44792(13)
F9 F 0.3107(3) 0.2376(2) 0.49759(16)
F10 F 0.4227(5) 0.4073(3) 0.4278(2)
F11 F 0.3867(3) 0.35512(19) 0.53266(12)
F12 F 0.3481(4) 0.2865(3) 0.39128(15)
H1 H -0.13810 0.44090 1.04340
H2 H 0.69690 -0.09240 0.51170
H3 H 0.19540 0.27940 0.61650
H4 H 0.00730 0.39690 0.57240
H5 H -0.19660 0.51080 0.64600
H6 H -0.20570 0.50190 0.76170
H7 H -0.18890 0.48000 0.87700
H8 H 0.09570 0.32750 0.99530
H9 H 0.33040 0.20560 0.99100
H10 H 0.56310 0.07740 0.97380
H11 H 0.67760 0.00740 0.86430
H12 H 0.55950 0.06660 0.77540
H13 H 0.25080 0.45260 0.79740
H14 H 0.37770 0.55980 0.76110
H15 H 0.57080 0.49830 0.67080
H16 H 0.62710 0.33210 0.61660
H17 H 0.65830 0.16380 0.56810
H18 H 0.49780 -0.07020 0.59500
H19 H 0.32360 -0.11540 0.66400
H20 H 0.14730 -0.14660 0.74250
H21 H 0.01290 -0.01790 0.82930
H22 H 0.05790 0.13820 0.83710
H23 H -0.35180 0.52880 1.09910
H24 H -0.58090 0.64590 1.16520
H25 H -0.80960 0.77300 1.17160
H26 H -0.76370 0.77270 0.97540
H27 H -0.53130 0.64980 0.96230
H28 H 0.88750 -0.13730 0.43630
H29 H 0.94980 0.10800 0.42560
H30 H 1.12140 0.13950 0.34740
H31 H 1.25390 -0.14710 0.26440
H32 H 1.08550 -0.18920 0.33990
H33 H 0.82060 0.44830 0.40670
H34 H 0.68290 0.41930 0.41340
H35 H 0.82980 0.34220 0.36980
H36 H 0.48160 0.13360 0.19830
H37 H 0.41690 0.19220 0.27150
H38 H 0.31500 0.20140 0.21850
H39 H 0.06570 0.08400 1.02940
H40 H 0.06580 -0.03210 1.01980
H41 H 0.00210 0.05650 0.96950
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Fe1 N1 1.975 1_555 1_555
N1 C1 1.340 1_555 1_555
N2 Fe1 1.884 1_555 1_555
N3 Fe1 1.981 1_555 1_555
N4 Fe1 1.970 1_555 1_555
N5 Fe1 1.881 1_555 1_555
N6 Fe1 1.979 1_555 1_555
N7 N8 1.358 1_555 1_555
N8 C31 1.280 1_555 1_555
N9 C34 1.331 1_555 1_555
N10 N11 1.358 1_555 1_555
N11 C37 1.275 1_555 1_555
N12 C40 1.336 1_555 1_555
N13 C43 1.121 1_555 1_555
N14 C45 1.143 1_555 1_555
N15 C47 1.133 1_555 1_555
C1 C2 1.383 1_555 1_555
C2 C3 1.377 1_555 1_555
C3 C4 1.383 1_555 1_555
C4 C5 1.386 1_555 1_555
C5 N1 1.363 1_555 1_555
C6 N2 1.350 1_555 1_555
C7 C6 1.379 1_555 1_555
C8 N7 1.369 1_555 1_555
C9 C8 1.403 1_555 1_555
C10 N2 1.349 1_555 1_555
C11 N3 1.363 1_555 1_555
C12 C11 1.380 1_555 1_555
C13 C12 1.385 1_555 1_555
C14 C13 1.383 1_555 1_555
C15 N3 1.347 1_555 1_555
C16 N4 1.343 1_555 1_555
C17 C16 1.381 1_555 1_555
C18 C17 1.378 1_555 1_555
C19 C18 1.382 1_555 1_555
C20 N4 1.368 1_555 1_555
C21 N5 1.352 1_555 1_555
C22 C21 1.384 1_555 1_555
C23 N10 1.367 1_555 1_555
C24 C23 1.409 1_555 1_555
C25 N5 1.349 1_555 1_555
C26 N6 1.363 1_555 1_555
C27 C26 1.393 1_555 1_555
C28 C27 1.383 1_555 1_555
C29 C28 1.383 1_555 1_555
C30 N6 1.345 1_555 1_555
C31 C32 1.465 1_555 1_555
C32 C33 1.392 1_555 1_555
C33 C34 1.376 1_555 1_555
C34 H25 0.946 1_555 1_555
C35 N9 1.346 1_555 1_555
C36 C32 1.389 1_555 1_555
C37 C38 1.465 1_555 1_555
C38 C39 1.379 1_555 1_555
C39 C40 1.384 1_555 1_555
C40 H30 0.944 1_555 1_555
C41 N12 1.335 1_555 1_555
C42 C38 1.395 1_555 1_555
C43 C44 1.462 1_555 1_555
C44 H33 0.967 1_555 1_555
C45 C46 1.459 1_555 1_555
C46 H36 0.971 1_555 1_555
C47 C48 1.467 1_555 1_555
C48 H39 0.970 1_555 1_555
P1 F1 1.622 1_555 1_555
P2 F7 1.592 1_555 1_555
F2 P1 1.581 1_555 1_555
F3 P1 1.585 1_555 1_555
F4 P1 1.574 1_555 1_555
F5 P1 1.585 1_555 1_555
F6 P1 1.576 1_555 1_555
F8 P2 1.586 1_555 1_555
F9 P2 1.603 1_555 1_555
F10 P2 1.540 1_555 1_555
F11 P2 1.574 1_555 1_555
F12 P2 1.578 1_555 1_555
H1 N7 0.878 1_555 1_555
H2 N10 0.878 1_555 1_555
H3 C1 0.944 1_555 1_555
H4 C2 0.942 1_555 1_555
H5 C3 0.939 1_555 1_555
H6 C4 0.942 1_555 1_555
H7 C7 0.934 1_555 1_555
H8 C9 0.930 1_555 1_555
H9 C12 0.946 1_555 1_555
H10 C13 0.937 1_555 1_555
H11 C14 0.935 1_555 1_555
H12 C15 0.943 1_555 1_555
H13 C16 0.947 1_555 1_555
H14 C17 0.941 1_555 1_555
H15 C18 0.947 1_555 1_555
H16 C19 0.938 1_555 1_555
H17 C22 0.935 1_555 1_555
H18 C24 0.942 1_555 1_555
H19 C27 0.939 1_555 1_555
H20 C28 0.943 1_555 1_555
H21 C29 0.944 1_555 1_555
H22 C30 0.951 1_555 1_555
H23 C31 0.955 1_555 1_555
H24 C33 0.944 1_555 1_555
H26 C35 0.952 1_555 1_555
H27 C36 0.942 1_555 1_555
H28 C37 0.950 1_555 1_555
H29 C39 0.930 1_555 1_555
H31 C41 0.942 1_555 1_555
H32 C42 0.953 1_555 1_555
H34 C44 0.963 1_555 1_555
H35 C44 0.961 1_555 1_555
H37 C46 0.976 1_555 1_555
H38 C46 0.971 1_555 1_555
H40 C48 0.969 1_555 1_555
H41 C48 0.971 1_555 1_555
C5 C6 1.472 1_555 1_555
C7 C8 1.399 1_555 1_555
C9 C10 1.373 1_555 1_555
C10 C11 1.478 1_555 1_555
C14 C15 1.380 1_555 1_555
C19 C20 1.386 1_555 1_555
C20 C21 1.472 1_555 1_555
C22 C23 1.397 1_555 1_555
C24 C25 1.377 1_555 1_555
C25 C26 1.473 1_555 1_555
C29 C30 1.383 1_555 1_555
C35 C36 1.384 1_555 1_555
C41 C42 1.382 1_555 1_555
#END

data_CSD_CIF_TUCYAS
_audit_creation_date 2010-06-10
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD TUCYAS
_database_code_depnum_ccdc_archive 'CCDC 705014'
_chemical_formula_sum 'C57 H38 Eu1 N11 O6'
_chemical_formula_moiety
;
C57 H38 Eu1 N11 O6
;
_journal_coden_Cambridge 222
_journal_year 2009
_journal_page_first 7359
_journal_name_full 'Dalton Trans. '
loop_
_publ_author_name
"Fuli Zhang"
"Yanhui Hou"
"Chenxia Du"
"Yangjie Wu"
_chemical_name_systematic
;
(1,10-Phenanthroline)-tris(N-(5-phenyl-1,3,4-oxadiazol-2-yl)benzamido-N,O)-eur
opium(iii)
;
_cell_volume   4841.892
_exptl_crystal_colour 'pale yellow'
_exptl_crystal_density_diffrn 1.543
_exptl_crystal_description 'prismatic'
_exptl_crystal_preparation 'chloroform/ethanol'
_diffrn_ambient_temperature 291
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.0371
_refine_ls_wR_factor_gt 0.0371
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 21/c'
_symmetry_Int_Tables_number 14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,1/2+y,1/2-z
3 -x,-y,-z
4 x,-1/2-y,-1/2+z
_cell_length_a 15.7659(12)
_cell_length_b 15.5239(12)
_cell_length_c 19.8423(15)
_cell_angle_alpha 90
_cell_angle_beta 94.425(1)
_cell_angle_gamma 90
_cell_formula_units_Z 4
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
Eu 1.98
N 0.68
O 0.68
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Eu1 Eu -0.163246(6) -0.346271(7) 0.620381(5)
O1 O -0.27149(9) -0.24496(10) 0.59696(8)
O2 O -0.08422(9) -0.06418(10) 0.58728(8)
O3 O -0.06296(9) -0.31392(11) 0.70887(7)
O4 O -0.25263(9) -0.28491(10) 0.83613(7)
O5 O -0.19484(9) -0.38625(11) 0.50902(7)
O6 O 0.05978(8) -0.39137(10) 0.48634(7)
N1 N -0.22338(12) -0.10348(12) 0.59885(10)
N2 N -0.10769(11) -0.20415(12) 0.58494(10)
N3 N -0.02095(12) -0.18954(13) 0.57553(11)
N4 N -0.11250(11) -0.28861(13) 0.81374(9)
N5 N -0.23107(11) -0.32018(13) 0.73108(9)
N6 N -0.31896(12) -0.32453(13) 0.73951(9)
N7 N -0.07916(11) -0.40488(12) 0.44613(9)
N8 N -0.03077(10) -0.38681(12) 0.56560(8)
N9 N 0.05250(11) -0.37909(12) 0.59622(9)
N10 N -0.13008(10) -0.49368(11) 0.67580(9)
N11 N -0.28976(11) -0.45078(12) 0.62642(9)
C1 C -0.43071(15) -0.18750(17) 0.63146(12)
H1 H -0.41440 -0.24330 0.64350
C2 C -0.50949(12) -0.16401(14) 0.63948(12)
H2 H -0.54750 -0.20190 0.65740
C3 C -0.53248(17) -0.0873(2) 0.62185(15)
H3 H -0.58830 -0.07100 0.62740
C4 C -0.47990(18) -0.02791(19) 0.59530(16)
H4 H -0.49990 0.02650 0.58250
C5 C -0.39649(17) -0.05087(17) 0.58803(14)
H5 H -0.35850 -0.01180 0.57140
C6 C -0.37078(14) -0.13350(15) 0.60611(11)
C7 C -0.28204(14) -0.16443(15) 0.59962(11)
C8 C -0.14299(15) -0.12900(15) 0.59109(11)
C9 C -0.01095(14) -0.10788(16) 0.57748(11)
C10 C 0.06867(15) -0.06113(16) 0.57113(11)
C11 C 0.07290(17) 0.02770(17) 0.57666(12)
H6 H 0.02440 0.05950 0.58400
C12 C 0.15048(18) 0.06892(19) 0.57119(13)
H7 H 0.15370 0.12860 0.57460
C13 C 0.22174(19) 0.0225(2) 0.56082(14)
H8 H 0.27320 0.05070 0.55700
C14 C 0.21768(18) -0.0661(2) 0.55598(15)
H9 H 0.26640 -0.09780 0.54950
C15 C 0.14083(17) -0.10718(19) 0.56075(14)
H10 H 0.13790 -0.16680 0.55690
C16 C 0.09990(16) -0.34182(16) 0.76959(13)
H11 H 0.08690 -0.35930 0.72520
C17 C 0.17909(15) -0.35102(19) 0.79579(14)
H12 H 0.22140 -0.37400 0.77100
C18 C 0.1946(2) -0.3259(2) 0.85887(19)
H13 H 0.24950 -0.33360 0.87860
C19 C 0.13605(17) -0.2890(2) 0.89802(14)
H14 H 0.15140 -0.27040 0.94180
C20 C 0.05539(16) -0.28088(18) 0.87033(12)
H15 H 0.01360 -0.25740 0.89540
C21 C 0.03537(14) -0.30767(15) 0.80463(11)
C22 C -0.05269(14) -0.30293(14) 0.77181(11)
C23 C -0.19337(14) -0.29750(15) 0.78967(11)
C24 C -0.32783(14) -0.30349(15) 0.80068(11)
C25 C -0.40592(14) -0.29951(16) 0.83637(12)
C26 C -0.48316(16) -0.31612(19) 0.80091(13)
H16 H -0.48530 -0.32950 0.75510
C27 C -0.55716(17) -0.3128(2) 0.83381(15)
H17 H -0.60930 -0.32370 0.81020
C28 C -0.55353(17) -0.2933(2) 0.90189(15)
H18 H -0.60330 -0.29080 0.92410
C29 C -0.47722(17) -0.2777(2) 0.93659(14)
H19 H -0.47520 -0.26520 0.98250
C30 C -0.40325(16) -0.28008(17) 0.90450(13)
H20 H -0.35150 -0.26870 0.92850
C31 C -0.30519(15) -0.42558(17) 0.39703(13)
H21 H -0.32600 -0.42040 0.43950
C32 C -0.36040(13) -0.43952(17) 0.34553(11)
H22 H -0.41830 -0.44330 0.35110
C33 C -0.33160(17) -0.4478(2) 0.28663(14)
H23 H -0.37060 -0.45780 0.24990
C34 C -0.24630(18) -0.44267(19) 0.27489(13)
H24 H -0.22820 -0.44930 0.23170
C35 C -0.18924(16) -0.42737(16) 0.32976(12)
H25 H -0.13140 -0.42340 0.32410
C36 C -0.21850(13) -0.41801(13) 0.39319(10)
C37 C -0.16147(13) -0.40149(13) 0.45472(11)
C38 C -0.02365(13) -0.39427(13) 0.49977(11)
C39 C 0.10245(13) -0.38126(13) 0.54814(10)
C40 C 0.19420(13) -0.37060(13) 0.55165(11)
C41 C 0.23835(14) -0.37966(16) 0.49452(12)
H26 H 0.20970 -0.39620 0.45380
C42 C 0.32464(16) -0.36431(17) 0.49763(14)
H27 H 0.35400 -0.37130 0.45910
C43 C 0.36736(16) -0.33890(16) 0.55674(14)
H28 H 0.42510 -0.32620 0.55800
C44 C 0.32484(15) -0.33210(18) 0.61444(14)
H29 H 0.35420 -0.31700 0.65510
C45 C 0.23859(14) -0.34775(15) 0.61190(12)
H30 H 0.21000 -0.34290 0.65100
C46 C -0.05230(14) -0.51678(15) 0.69854(12)
H31 H -0.00660 -0.48660 0.68310
C47 C -0.03505(16) -0.58352(16) 0.74414(12)
H32 H 0.02090 -0.59760 0.75820
C48 C -0.10061(17) -0.62803(16) 0.76797(12)
H33 H -0.09000 -0.67200 0.79930
C49 C -0.18398(15) -0.60732(15) 0.74508(11)
C50 C -0.25683(18) -0.65115(17) 0.76644(14)
H34 H -0.24950 -0.69520 0.79820
C51 C -0.33515(17) -0.63025(17) 0.74183(14)
H35 H -0.38130 -0.65960 0.75730
C52 C -0.35005(14) -0.56428(16) 0.69260(12)
C53 C -0.43059(16) -0.54227(18) 0.66394(15)
H36 H -0.47820 -0.57140 0.67690
C54 C -0.43990(15) -0.47841(19) 0.61712(15)
H37 H -0.49330 -0.46500 0.59670
C55 C -0.36734(15) -0.43289(17) 0.60002(13)
H38 H -0.37430 -0.38830 0.56880
C56 C -0.28100(13) -0.51648(14) 0.67138(11)
C57 C -0.19627(13) -0.53933(14) 0.69833(10)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Eu1 O1 2.341 1_555 1_555
O1 C7 1.263 1_555 1_555
O2 C8 1.374 1_555 1_555
O3 Eu1 2.325 1_555 1_555
O4 C23 1.376 1_555 1_555
O5 Eu1 2.312 1_555 1_555
O6 C38 1.363 1_555 1_555
N1 C7 1.324 1_555 1_555
N2 Eu1 2.495 1_555 1_555
N3 N2 1.413 1_555 1_555
N4 C22 1.324 1_555 1_555
N5 Eu1 2.548 1_555 1_555
N6 N5 1.410 1_555 1_555
N7 C37 1.323 1_555 1_555
N8 Eu1 2.508 1_555 1_555
N9 N8 1.409 1_555 1_555
N10 Eu1 2.575 1_555 1_555
N11 Eu1 2.581 1_555 1_555
C1 H1 0.930 1_555 1_555
C2 C1 1.316 1_555 1_555
H2 C2 0.930 1_555 1_555
C3 C2 1.285 1_555 1_555
H3 C3 0.930 1_555 1_555
C4 C3 1.372 1_555 1_555
H4 C4 0.930 1_555 1_555
C5 C4 1.381 1_555 1_555
H5 C5 0.931 1_555 1_555
C6 C1 1.386 1_555 1_555
C7 C6 1.494 1_555 1_555
C8 N1 1.348 1_555 1_555
C9 O2 1.366 1_555 1_555
C10 C9 1.464 1_555 1_555
C11 C10 1.385 1_555 1_555
H6 C11 0.931 1_555 1_555
C12 C11 1.392 1_555 1_555
H7 C12 0.930 1_555 1_555
C13 C12 1.364 1_555 1_555
H8 C13 0.930 1_555 1_555
C14 C13 1.380 1_555 1_555
H9 C14 0.929 1_555 1_555
C15 C10 1.373 1_555 1_555
H10 C15 0.930 1_555 1_555
C16 H11 0.929 1_555 1_555
C17 C16 1.323 1_555 1_555
H12 C17 0.930 1_555 1_555
C18 C17 1.316 1_555 1_555
H13 C18 0.930 1_555 1_555
C19 C18 1.376 1_555 1_555
H14 C19 0.930 1_555 1_555
C20 C19 1.352 1_555 1_555
H15 C20 0.930 1_555 1_555
C21 C16 1.382 1_555 1_555
C22 O3 1.258 1_555 1_555
C23 N4 1.334 1_555 1_555
C24 O4 1.362 1_555 1_555
C25 C24 1.468 1_555 1_555
C26 C25 1.383 1_555 1_555
H16 C26 0.930 1_555 1_555
C27 C26 1.381 1_555 1_555
H17 C27 0.930 1_555 1_555
C28 C27 1.381 1_555 1_555
H18 C28 0.930 1_555 1_555
C29 C28 1.361 1_555 1_555
H19 C29 0.930 1_555 1_555
C30 C25 1.383 1_555 1_555
H20 C30 0.929 1_555 1_555
C31 H21 0.931 1_555 1_555
C32 C31 1.308 1_555 1_555
H22 C32 0.930 1_555 1_555
C33 C32 1.292 1_555 1_555
H23 C33 0.930 1_555 1_555
C34 C33 1.385 1_555 1_555
H24 C34 0.930 1_555 1_555
C35 C34 1.378 1_555 1_555
H25 C35 0.929 1_555 1_555
C36 C31 1.380 1_555 1_555
C37 O5 1.257 1_555 1_555
C38 N7 1.335 1_555 1_555
C39 O6 1.361 1_555 1_555
C40 C39 1.452 1_555 1_555
C41 C40 1.382 1_555 1_555
H26 C41 0.931 1_555 1_555
C42 C41 1.378 1_555 1_555
H27 C42 0.930 1_555 1_555
C43 C42 1.365 1_555 1_555
H28 C43 0.930 1_555 1_555
C44 C43 1.375 1_555 1_555
H29 C44 0.929 1_555 1_555
C45 C40 1.384 1_555 1_555
H30 C45 0.930 1_555 1_555
C46 N10 1.323 1_555 1_555
H31 C46 0.931 1_555 1_555
C47 C46 1.389 1_555 1_555
H32 C47 0.930 1_555 1_555
C48 C47 1.358 1_555 1_555
H33 C48 0.930 1_555 1_555
C49 C48 1.395 1_555 1_555
C50 C49 1.427 1_555 1_555
H34 C50 0.931 1_555 1_555
C51 C50 1.332 1_555 1_555
H35 C51 0.930 1_555 1_555
C52 C51 1.422 1_555 1_555
C53 C52 1.393 1_555 1_555
H36 C53 0.929 1_555 1_555
C54 C53 1.359 1_555 1_555
H37 C54 0.929 1_555 1_555
C55 N11 1.322 1_555 1_555
H38 C55 0.930 1_555 1_555
C56 N11 1.355 1_555 1_555
C57 N10 1.365 1_555 1_555
N2 C8 1.302 1_555 1_555
N3 C9 1.278 1_555 1_555
N5 C23 1.312 1_555 1_555
N6 C24 1.275 1_555 1_555
N8 C38 1.325 1_555 1_555
N9 C39 1.284 1_555 1_555
C5 C6 1.384 1_555 1_555
C14 C15 1.379 1_555 1_555
C20 C21 1.382 1_555 1_555
C21 C22 1.489 1_555 1_555
C29 C30 1.372 1_555 1_555
C35 C36 1.381 1_555 1_555
C36 C37 1.482 1_555 1_555
C44 C45 1.378 1_555 1_555
C49 C57 1.409 1_555 1_555
C52 C56 1.408 1_555 1_555
C54 C55 1.408 1_555 1_555
C56 C57 1.444 1_555 1_555
#END

data_CSD_CIF_TUDLUA
_audit_creation_date 2010-06-10
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD TUDLUA
_database_code_depnum_ccdc_archive 'CCDC 704654'
_chemical_formula_sum 'C53 H50 F2 N1 P2 Rh1'
_chemical_formula_moiety
;
C47 H36 F2 N1 P2 Rh1,C6 H14
;
_journal_coden_Cambridge 179
_journal_volume 48
_journal_year 2009
_journal_page_first 6726
_journal_name_full 'Angew.Chem.,Int.Ed. '
loop_
_publ_author_name
"Zhong-Ming Sun"
"Pinjing Zhao"
_chemical_name_systematic
;
(2,6-Difluorophenyl)-(2,2'-bis(diphenylphosphino)biphenyl-P,P')-pyridine-rhodi
um(i) n-hexane solvate
;
_cell_volume   2193.240
_exptl_crystal_colour 'orange'
_exptl_crystal_density_diffrn 1.369
_exptl_special_details
;
Highly air-sensitive

;
_exptl_crystal_description 'plate'
_diffrn_ambient_temperature 293
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.0423
_refine_ls_wR_factor_gt 0.0423
_symmetry_cell_setting triclinic
_symmetry_space_group_name_H-M 'P -1'
_symmetry_Int_Tables_number 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,-z
_cell_length_a 11.850(2)
_cell_length_b 11.908(2)
_cell_length_c 17.908(4)
_cell_angle_alpha 90.59(3)
_cell_angle_beta 99.32(3)
_cell_angle_gamma 117.89(3)
_cell_formula_units_Z 2
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.21
F 0.64
N 0.68
P 1.05
Rh 1.42
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Rh1 Rh 0.59042(2) 0.52952(2) 0.699956(13)
P1 P 0.50727(8) 0.36631(8) 0.77259(5)
P2 P 0.74926(8) 0.48744(8) 0.68958(5)
N1 N 0.4405(3) 0.5791(3) 0.70288(17)
F1 F 0.6995(3) 0.8261(3) 0.74272(15)
F2 F 0.6483(3) 0.5714(2) 0.52504(13)
C1 C 0.4099(4) 0.6070(4) 0.7668(2)
H1 H 0.45880 0.60780 0.81310
C2 C 0.3105(5) 0.6341(5) 0.7670(3)
H2 H 0.29320 0.65310 0.81300
C3 C 0.2358(4) 0.6337(5) 0.7001(3)
H3 H 0.16690 0.65110 0.69940
C4 C 0.2670(4) 0.6065(5) 0.6342(3)
H4 H 0.21900 0.60560 0.58740
C5 C 0.3691(4) 0.5806(4) 0.6372(2)
H5 H 0.38930 0.56340 0.59180
C6 C 0.6657(3) 0.6863(3) 0.63713(19)
C7 C 0.7117(4) 0.8105(4) 0.6688(2)
C8 C 0.7704(5) 0.9196(4) 0.6343(3)
H6 H 0.79660 0.99890 0.65960
C9 C 0.7901(5) 0.9102(5) 0.5614(3)
H7 H 0.83220 0.98320 0.53720
C10 C 0.7471(5) 0.7918(4) 0.5250(2)
H8 H 0.75740 0.78270 0.47530
C11 C 0.6875(4) 0.6858(4) 0.5641(2)
C12 C 0.5179(3) 0.2203(3) 0.7528(2)
C13 C 0.4072(4) 0.1079(4) 0.7200(2)
H9 H 0.32710 0.10660 0.70980
C14 C 0.4145(4) -0.0017(4) 0.7023(3)
H10 H 0.33930 -0.07530 0.68050
C15 C 0.5301(5) -0.0032(4) 0.7165(3)
H11 H 0.53450 -0.07670 0.70360
C16 C 0.6411(4) 0.1066(4) 0.7505(2)
H12 H 0.71970 0.10500 0.76190
C17 C 0.6378(3) 0.2201(3) 0.7682(2)
C18 C 0.7637(3) 0.3307(3) 0.8055(2)
C19 C 0.8261(3) 0.4488(3) 0.77638(19)
C20 C 0.9480(4) 0.5402(4) 0.8163(2)
H13 H 0.99010 0.61900 0.79760
C21 C 1.0077(4) 0.5169(4) 0.8825(2)
H14 H 1.08870 0.57940 0.90780
C22 C 0.9461(4) 0.3997(5) 0.9109(2)
H15 H 0.98610 0.38260 0.95510
C23 C 0.8257(4) 0.3089(4) 0.8734(2)
H16 H 0.78420 0.23110 0.89330
C24 C 0.3310(3) 0.3022(4) 0.7682(2)
C25 C 0.2724(4) 0.2761(5) 0.8301(3)
H17 H 0.32180 0.28590 0.87810
C26 C 0.1396(5) 0.2349(7) 0.8225(4)
H18 H 0.09990 0.21520 0.86470
C27 C 0.0672(5) 0.2238(7) 0.7506(4)
H19 H -0.02070 0.20000 0.74520
C28 C 0.1239(5) 0.2473(6) 0.6887(4)
H20 H 0.07500 0.23670 0.64050
C29 C 0.2555(4) 0.2874(5) 0.6985(3)
H21 H 0.29460 0.30500 0.65600
C30 C 0.5745(3) 0.4073(3) 0.87439(19)
C31 C 0.6504(4) 0.5342(4) 0.8999(2)
H22 H 0.66740 0.59590 0.86570
C32 C 0.7021(5) 0.5706(5) 0.9773(3)
H23 H 0.75140 0.65680 0.99460
C33 C 0.6811(5) 0.4813(5) 1.0276(2)
H24 H 0.71670 0.50640 1.07900
C34 C 0.6071(6) 0.3536(5) 1.0022(3)
H25 H 0.59300 0.29240 1.03660
C35 C 0.5536(5) 0.3161(4) 0.9259(2)
H26 H 0.50370 0.22980 0.90890
C36 C 0.7108(3) 0.3522(3) 0.62233(19)
C37 C 0.5965(4) 0.3009(3) 0.5690(2)
H27 H 0.53870 0.33340 0.56850
C38 C 0.5683(5) 0.2015(4) 0.5167(3)
H28 H 0.49180 0.16740 0.48060
C39 C 0.6537(5) 0.1523(4) 0.5176(3)
H29 H 0.63410 0.08450 0.48270
C40 C 0.7663(5) 0.2034(4) 0.5700(3)
H30 H 0.82380 0.17060 0.57010
C41 C 0.7962(4) 0.3022(4) 0.6223(2)
H31 H 0.87340 0.33590 0.65780
C42 C 0.8883(3) 0.6169(4) 0.6566(2)
C43 C 0.9292(4) 0.6011(5) 0.5905(3)
H32 H 0.89360 0.52010 0.56500
C44 C 1.0225(5) 0.7052(6) 0.5624(3)
H33 H 1.04720 0.69330 0.51760
C45 C 1.0776(5) 0.8226(7) 0.5988(4)
H34 H 1.14060 0.89100 0.57930
C46 C 1.0412(5) 0.8426(5) 0.6652(4)
H35 H 1.08080 0.92370 0.69110
C47 C 0.9436(4) 0.7386(4) 0.6931(3)
H36 H 0.91590 0.75200 0.73650
C48 C 0.741(3) -0.037(2) 0.9799(17)
H37 H 0.74180 -0.07530 1.02740
H38 H 0.72230 -0.10070 0.93910
C49 C 0.874(2) 0.075(3) 0.9808(16)
H39 H 0.87290 0.15260 0.99600
H40 H 0.89140 0.08000 0.92960
C50 C 0.985(3) 0.067(4) 1.034(2)
H41 H 1.06660 0.13880 1.02920
H42 H 0.98580 -0.01060 1.02060
H43 H 0.97310 0.06960 1.08560
C51 C 0.736(2) 0.079(3) 1.1059(10)
H44 H 0.72450 0.09890 1.15530
H45 H 0.79940 0.15520 1.08880
H46 H 0.76480 0.01610 1.10840
C52 C 0.6288(19) -0.002(2) 0.9691(10)
H47 H 0.55050 -0.07160 0.93970
H48 H 0.65220 0.07320 0.94140
C53 C 0.6026(19) 0.026(3) 1.0484(13)
H49 H 0.53770 -0.05190 1.06440
H50 H 0.57140 0.08820 1.04580
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Rh1 P1 2.262 1_555 1_555
P1 C12 1.836 1_555 1_555
P2 Rh1 2.196 1_555 1_555
N1 Rh1 2.126 1_555 1_555
F1 C7 1.375 1_555 1_555
F2 C11 1.358 1_555 1_555
C1 N1 1.338 1_555 1_555
H1 C1 0.929 1_555 1_555
C2 C1 1.360 1_555 1_555
H2 C2 0.931 1_555 1_555
C3 C2 1.368 1_555 1_555
H3 C3 0.930 1_555 1_555
C4 C3 1.371 1_555 1_555
H4 C4 0.930 1_555 1_555
C5 N1 1.339 1_555 1_555
H5 C5 0.930 1_555 1_555
C6 Rh1 2.087 1_555 1_555
C7 C6 1.391 1_555 1_555
C8 C7 1.365 1_555 1_555
H6 C8 0.930 1_555 1_555
C9 C8 1.375 1_555 1_555
H7 C9 0.930 1_555 1_555
C10 C9 1.369 1_555 1_555
H8 C10 0.930 1_555 1_555
C11 C6 1.374 1_555 1_555
C12 C13 1.396 1_555 1_555
C13 H9 0.930 1_555 1_555
C14 C13 1.385 1_555 1_555
H10 C14 0.930 1_555 1_555
C15 C14 1.361 1_555 1_555
H11 C15 0.930 1_555 1_555
C16 C15 1.388 1_555 1_555
H12 C16 0.930 1_555 1_555
C17 C12 1.404 1_555 1_555
C18 C17 1.492 1_555 1_555
C19 P2 1.845 1_555 1_555
C20 C19 1.400 1_555 1_555
H13 C20 0.930 1_555 1_555
C21 C20 1.379 1_555 1_555
H14 C21 0.930 1_555 1_555
C22 C21 1.386 1_555 1_555
H15 C22 0.930 1_555 1_555
C23 C18 1.408 1_555 1_555
H16 C23 0.930 1_555 1_555
C24 P1 1.845 1_555 1_555
C25 C24 1.365 1_555 1_555
H17 C25 0.931 1_555 1_555
C26 C25 1.394 1_555 1_555
H18 C26 0.929 1_555 1_555
C27 C26 1.394 1_555 1_555
H19 C27 0.930 1_555 1_555
C28 C27 1.353 1_555 1_555
H20 C28 0.930 1_555 1_555
C29 C24 1.370 1_555 1_555
H21 C29 0.930 1_555 1_555
C30 P1 1.829 1_555 1_555
C31 C30 1.372 1_555 1_555
H22 C31 0.931 1_555 1_555
C32 C31 1.396 1_555 1_555
H23 C32 0.930 1_555 1_555
C33 C32 1.360 1_555 1_555
H24 C33 0.930 1_555 1_555
C34 C33 1.377 1_555 1_555
H25 C34 0.931 1_555 1_555
C35 C30 1.391 1_555 1_555
H26 C35 0.930 1_555 1_555
C36 P2 1.830 1_555 1_555
C37 C36 1.384 1_555 1_555
H27 C37 0.930 1_555 1_555
C38 C37 1.377 1_555 1_555
H28 C38 0.930 1_555 1_555
C39 C38 1.385 1_555 1_555
H29 C39 0.929 1_555 1_555
C40 C39 1.362 1_555 1_555
H30 C40 0.930 1_555 1_555
C41 C36 1.394 1_555 1_555
H31 C41 0.930 1_555 1_555
C42 P2 1.843 1_555 1_555
C43 C42 1.392 1_555 1_555
H32 C43 0.930 1_555 1_555
C44 C43 1.387 1_555 1_555
H33 C44 0.928 1_555 1_555
C45 C44 1.340 1_555 1_555
H34 C45 0.930 1_555 1_555
C46 C45 1.383 1_555 1_555
H35 C46 0.930 1_555 1_555
C47 C42 1.382 1_555 1_555
H36 C47 0.931 1_555 1_555
C48 H37 0.970 1_555 1_555
H38 C48 0.968 1_555 1_555
C49 C48 1.513 1_555 1_555
H39 C49 0.967 1_555 1_555
H40 C49 0.968 1_555 1_555
C50 C49 1.536 1_555 1_555
H41 C50 0.964 1_555 1_555
H42 C50 0.957 1_555 1_555
H43 C50 0.959 1_555 1_555
C51 H44 0.960 1_555 1_555
H45 C51 0.961 1_555 1_555
H46 C51 0.956 1_555 1_555
C52 C48 1.554 1_555 1_555
H47 C52 0.969 1_555 1_555
H48 C52 0.973 1_555 1_555
C53 C51 1.576 1_555 1_555
H49 C53 0.971 1_555 1_555
H50 C53 0.969 1_555 1_555
C4 C5 1.375 1_555 1_555
C10 C11 1.388 1_555 1_555
C16 C17 1.405 1_555 1_555
C18 C19 1.401 1_555 1_555
C22 C23 1.374 1_555 1_555
C28 C29 1.380 1_555 1_555
C34 C35 1.382 1_555 1_555
C40 C41 1.366 1_555 1_555
C46 C47 1.407 1_555 1_555
C52 C53 1.567 1_555 1_555
#END

data_CSD_CIF_TUGFEI
_audit_creation_date 2015-05-11
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD TUGFEI
_database_code_depnum_ccdc_archive 'CCDC 951444'
_chemical_formula_sum 'C106 H164 I22 N12 O2 Pb6'
_chemical_formula_moiety
;
5(C20 H30 N2 2+),I22 Pb6 10-,2(C3 H7 N1 O1)
;
_journal_coden_Cambridge 923
_journal_volume 45
_journal_year 2015
_journal_page_first 1347
_journal_name_full 'Synth.React.Inorg.,Met.-Org.,Nano-Met.Chem. '
loop_
_publ_author_name
"Wenli Zhang"
"Ning Zhang"
"Lixia Shen"
"Huanhuan Wu"
"Xinghui Li"
"Si Li"
"Junming Yue"
"Yunyin Niu"
_chemical_name_systematic
;
pentakis(1,1'-dipentyl-4,4'-bipyridinium) 
tetrakis(μ₃-iodo)-hexakis(μ₂-iodo)-dodecaiodo-hexa-lead 
N,N-dimethylformamide solvate
;
_cell_volume   7644.917
_exptl_crystal_colour 'black'
_exptl_crystal_density_diffrn 2.465
_exptl_crystal_description 'block'
_diffrn_ambient_temperature 298
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.0422
_refine_ls_wR_factor_gt 0.0422
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 21/c'
_symmetry_Int_Tables_number 14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,1/2+y,1/2-z
3 -x,-y,-z
4 x,-1/2-y,-1/2+z
_cell_length_a 16.3054(11)
_cell_length_b 13.8854(9)
_cell_length_c 34.061(2)
_cell_angle_alpha 90
_cell_angle_beta 97.543(1)
_cell_angle_gamma 90
_cell_formula_units_Z 2
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
I 1.40
N 0.68
O 0.68
Pb 1.46
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Pb1 Pb 0.12680(3) 0.94397(4) 0.480134(14)
Pb2 Pb -0.16052(3) 0.86857(4) 0.398579(15)
Pb3 Pb 0.10681(3) 0.77341(4) 0.357650(16)
I1 I 0.21550(6) 1.14830(7) 0.51056(3)
I2 I 0.26249(6) 0.80974(8) 0.52061(3)
I3 I 0.02110(6) 0.76771(7) 0.44224(3)
I4 I 0.19828(6) 0.97656(7) 0.39891(3)
I5 I -0.04600(6) 1.05595(6) 0.43838(3)
I6 I -0.30268(7) 0.99947(8) 0.36886(3)
I7 I -0.06750(7) 0.89718(7) 0.32561(3)
I8 I -0.25543(9) 0.67687(8) 0.37212(4)
I9 I 0.01252(8) 0.59822(8) 0.32102(4)
I10 I 0.18162(7) 0.83377(8) 0.28308(3)
I11 I 0.24656(7) 0.63959(8) 0.40006(3)
C1 C 0.4625(10) 0.6604(13) 0.4901(5)
H1 H 0.44990 0.62320 0.51230
H2 H 0.41390 0.66580 0.47100
H3 H 0.48050 0.72350 0.49900
C2 C 0.5299(10) 0.6117(12) 0.4715(5)
H4 H 0.53800 0.64570 0.44750
H5 H 0.51270 0.54650 0.46420
C3 C 0.6132(8) 0.6081(11) 0.4994(4)
H6 H 0.62970 0.67330 0.50710
H7 H 0.60520 0.57310 0.52320
C4 C 0.6822(8) 0.5607(11) 0.4806(4)
H8 H 0.66770 0.49420 0.47440
H9 H 0.68860 0.59340 0.45600
C5 C 0.7620(8) 0.5643(11) 0.5076(4)
H10 H 0.75600 0.53010 0.53190
H11 H 0.77570 0.63070 0.51440
C6 C 0.8710(9) 0.5729(10) 0.4640(4)
H12 H 0.85880 0.63800 0.46040
C7 C 0.9290(8) 0.5319(10) 0.4448(4)
H13 H 0.95470 0.56900 0.42720
C8 C 0.9518(7) 0.4363(8) 0.4503(3)
C9 C 0.9088(9) 0.3837(10) 0.4748(4)
H14 H 0.92050 0.31860 0.47880
C10 C 0.8491(10) 0.4260(11) 0.4933(4)
H15 H 0.82040 0.38890 0.50970
C11 C 1.0196(8) 0.3919(8) 0.4319(3)
C12 C 1.0411(9) 0.2944(10) 0.4379(4)
H16 H 1.01380 0.25760 0.45500
C13 C 1.1003(9) 0.2533(10) 0.4195(4)
H17 H 1.11250 0.18840 0.42350
C14 C 1.1241(9) 0.3982(10) 0.3890(4)
H18 H 1.15220 0.43290 0.37160
C15 C 1.0653(8) 0.4431(9) 0.4078(4)
H19 H 1.05610 0.50880 0.40430
C16 C 1.2114(8) 0.2574(10) 0.3779(4)
H20 H 1.19650 0.19120 0.37120
H21 H 1.21930 0.29050 0.35360
C17 C 1.2888(8) 0.2584(11) 0.4045(4)
H22 H 1.28090 0.22700 0.42910
H23 H 1.30520 0.32450 0.41040
C18 C 1.3553(9) 0.2084(12) 0.3865(5)
H24 H 1.36530 0.24230 0.36270
H25 H 1.33720 0.14370 0.37900
C19 C 1.4378(11) 0.2030(15) 0.4157(6)
H26 H 1.45470 0.26800 0.42340
H27 H 1.42710 0.16900 0.43930
C20 C 1.5064(12) 0.1556(19) 0.3999(7)
H28 H 1.49060 0.09110 0.39200
H29 H 1.55370 0.15360 0.41990
H30 H 1.52010 0.19090 0.37740
N1 N 0.8304(6) 0.5197(8) 0.4885(3)
N2 N 1.1415(6) 0.3045(8) 0.3955(3)
C21 C 0.5672(14) 0.9780(19) 0.1302(9)
H31 H 0.57150 0.94450 0.10590
H32 H 0.61800 0.97140 0.14760
H33 H 0.55640 1.04500 0.12470
C22 C 0.4983(15) 0.936(2) 0.1492(8)
H34 H 0.48900 0.97650 0.17150
H35 H 0.51480 0.87310 0.15950
C23 C 0.4180(14) 0.9267(17) 0.1219(6)
H36 H 0.40060 0.99020 0.11220
H37 H 0.42760 0.88800 0.09920
C24 C 0.3495(11) 0.8821(15) 0.1408(6)
H38 H 0.36480 0.81690 0.14900
H39 H 0.34100 0.91860 0.16420
C25 C 0.2709(10) 0.8800(12) 0.1127(5)
H40 H 0.25710 0.94490 0.10370
H41 H 0.27890 0.84130 0.08980
C26 C 0.1893(10) 0.7468(12) 0.1306(5)
H42 H 0.22250 0.70710 0.11730
C27 C 0.1265(10) 0.7064(11) 0.1494(4)
H43 H 0.11710 0.64030 0.14820
C28 C 0.0792(9) 0.7643(9) 0.1694(4)
C29 C 0.0957(10) 0.8631(10) 0.1692(4)
H44 H 0.06310 0.90530 0.18160
C30 C 0.1592(11) 0.8986(10) 0.1508(4)
H45 H 0.17170 0.96400 0.15210
C31 C 0.0098(9) 0.7256(10) 0.1896(4)
C32 C -0.0261(11) 0.6352(11) 0.1795(5)
H46 H -0.00760 0.59980 0.15920
C33 C -0.0863(12) 0.5990(12) 0.1984(5)
H47 H -0.10830 0.53840 0.19190
C34 C -0.0828(11) 0.7376(13) 0.2374(5)
H48 H -0.10310 0.77240 0.25740
C35 C -0.0212(11) 0.7750(12) 0.2193(5)
H49 H 0.00060 0.83500 0.22700
C36 C -0.1851(13) 0.6105(13) 0.2471(5)
H50 H -0.17490 0.54240 0.25210
H51 H -0.18690 0.64190 0.27240
C37 C -0.2660(12) 0.6225(19) 0.2222(6)
H52 H -0.27560 0.69000 0.21570
H53 H -0.26670 0.58670 0.19770
C38 C -0.327(2) 0.589(4) 0.2432(13)
H54 H -0.32820 0.62420 0.26760
H55 H -0.32020 0.52050 0.24900
C39 C -0.401(3) 0.609(4) 0.2134(12)
H56 H -0.40950 0.67770 0.21080
H57 H -0.39220 0.58340 0.18780
C40 C -0.475(2) 0.564(3) 0.2260(13)
H58 H -0.46350 0.54670 0.25340
H59 H -0.48890 0.50730 0.21040
H60 H -0.52000 0.60870 0.22230
N3 N 0.2023(8) 0.8401(9) 0.1315(3)
N4 N -0.1146(8) 0.6528(10) 0.2273(4)
C41 C 0.695(2) 0.916(3) 0.2543(9)
H61 H 0.63830 0.92430 0.24310
H62 H 0.69980 0.92420 0.28250
H63 H 0.71310 0.85250 0.24840
C42 C 0.761(2) 1.0781(18) 0.2606(9)
H64 H 0.80350 1.11620 0.25080
H65 H 0.77870 1.06150 0.28780
H66 H 0.71090 1.11420 0.25860
C43 C 0.7912(17) 0.970(2) 0.2103(7)
H67 H 0.82680 1.01640 0.20270
N5 N 0.7481(15) 0.9900(14) 0.2370(6)
O1 O 0.7889(15) 0.8919(15) 0.1939(5)
C44 C 0.5559(9) 0.8770(11) 0.4323(5)
H68 H 0.60230 0.85760 0.42110
C45 C 0.5646(7) 0.9380(11) 0.4649(5)
H69 H 0.61690 0.95930 0.47560
C46 C 0.4952(10) 0.9670(9) 0.4816(4)
C47 C 0.4172(7) 0.9350(11) 0.4656(5)
H70 H 0.37080 0.95440 0.47670
C48 C 0.4085(8) 0.8741(11) 0.4329(5)
H71 H 0.35620 0.85270 0.42220
N6 N 0.4778(11) 0.8451(9) 0.4163(4)
C49 C 0.465(6) 0.777(7) 0.3816(13)
H72 H 0.51150 0.73250 0.38230
H73 H 0.41490 0.73940 0.38200
C50 C 0.459(2) 0.837(3) 0.3467(8)
H74 H 0.49420 0.89300 0.35250
H75 H 0.40250 0.85970 0.34070
C51 C 0.483(2) 0.788(3) 0.3112(8)
H76 H 0.46300 0.82450 0.28760
H77 H 0.54290 0.78420 0.31320
C52 C 0.447(2) 0.690(3) 0.3083(8)
H78 H 0.48910 0.64330 0.31860
H79 H 0.40190 0.68590 0.32400
C53 C 0.417(2) 0.668(3) 0.2664(8)
H80 H 0.42190 0.72410 0.25050
H81 H 0.36030 0.64820 0.26410
H82 H 0.44970 0.61660 0.25740
Pb1B Pb -0.12680(3) 1.05603(4) 0.519866(14)
Pb2B Pb 0.16052(3) 1.13143(4) 0.601421(15)
Pb3B Pb -0.10681(3) 1.22659(4) 0.642350(16)
I1B I -0.21550(6) 0.85170(7) 0.48944(3)
I2B I -0.26249(6) 1.19026(8) 0.47939(3)
I3B I -0.02110(6) 1.23229(7) 0.55776(3)
I4B I -0.19828(6) 1.02344(7) 0.60109(3)
I5B I 0.04600(6) 0.94405(6) 0.56162(3)
I6B I 0.30268(7) 1.00053(8) 0.63114(3)
I7B I 0.06750(7) 1.10282(7) 0.67439(3)
I8B I 0.25543(9) 1.32313(8) 0.62788(4)
I9B I -0.01252(8) 1.40178(8) 0.67898(4)
I10B I -0.18162(7) 1.16623(8) 0.71692(3)
I11B I -0.24656(7) 1.36041(8) 0.59994(3)
C44B C 0.4441(9) 1.1230(11) 0.5677(5)
H68B H 0.39770 1.14240 0.57890
C45B C 0.4354(7) 1.0620(11) 0.5351(5)
H69B H 0.38310 1.04070 0.52440
C46B C 0.5048(10) 1.0330(9) 0.5184(4)
C47B C 0.5828(7) 1.0650(11) 0.5344(5)
H70B H 0.62920 1.04560 0.52330
C48B C 0.5915(8) 1.1259(11) 0.5671(5)
H71B H 0.64380 1.14730 0.57780
N6B N 0.5222(11) 1.1549(9) 0.5837(4)
C49B C 0.535(6) 1.223(7) 0.6184(13)
H72B H 0.48850 1.26750 0.61770
H73B H 0.58510 1.26060 0.61800
C50B C 0.541(2) 1.163(3) 0.6533(8)
H74B H 0.50580 1.10700 0.64750
H75B H 0.59750 1.14030 0.65930
C51B C 0.517(2) 1.212(3) 0.6888(8)
H76B H 0.53700 1.17550 0.71240
H77B H 0.45710 1.21580 0.68680
C52B C 0.553(2) 1.310(3) 0.6917(8)
H78B H 0.51090 1.35670 0.68140
H79B H 0.59810 1.31410 0.67600
C53B C 0.583(2) 1.332(3) 0.7336(8)
H80B H 0.57810 1.27590 0.74950
H81B H 0.63970 1.35180 0.73590
H82B H 0.55030 1.38340 0.74260
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Pb1 I1 3.290 1_555 1_555
Pb2 I3 3.433 1_555 1_555
Pb3 I3 3.364 1_555 1_555
I1 Pb2B 3.341 1_555 1_555
I2 Pb1 3.077 1_555 1_555
I3 Pb1 3.169 1_555 1_555
I4 Pb1 3.172 1_555 1_555
I5 Pb1 3.366 1_555 1_555
I6 Pb2 3.014 1_555 1_555
I7 Pb2 3.102 1_555 1_555
I8 Pb2 3.151 1_555 1_555
I9 Pb3 3.055 1_555 1_555
I10 Pb3 3.075 1_555 1_555
I11 Pb3 3.141 1_555 1_555
C1 H1 0.960 1_555 1_555
H2 C1 0.960 1_555 1_555
H3 C1 0.960 1_555 1_555
C2 C1 1.500 1_555 1_555
H4 C2 0.968 1_555 1_555
H5 C2 0.970 1_555 1_555
C3 C2 1.553 1_555 1_555
H6 C3 0.971 1_555 1_555
H7 C3 0.969 1_555 1_555
C4 C3 1.516 1_555 1_555
H8 C4 0.970 1_555 1_555
H9 C4 0.971 1_555 1_555
C5 C4 1.492 1_555 1_555
H10 C5 0.970 1_555 1_555
H11 C5 0.970 1_555 1_555
C6 H12 0.930 1_555 1_555
C7 C6 1.345 1_555 1_555
H13 C7 0.931 1_555 1_555
C8 C7 1.385 1_555 1_555
C9 C8 1.369 1_555 1_555
H14 C9 0.930 1_555 1_555
C10 C9 1.360 1_555 1_555
H15 C10 0.930 1_555 1_555
C11 C8 1.475 1_555 1_555
C12 C11 1.407 1_555 1_555
H16 C12 0.931 1_555 1_555
C13 C12 1.345 1_555 1_555
H17 C13 0.929 1_555 1_555
C14 H18 0.930 1_555 1_555
C15 C11 1.377 1_555 1_555
H19 C15 0.930 1_555 1_555
C16 H20 0.970 1_555 1_555
H21 C16 0.970 1_555 1_555
C17 C16 1.454 1_555 1_555
H22 C17 0.968 1_555 1_555
H23 C17 0.970 1_555 1_555
C18 C17 1.486 1_555 1_555
H24 C18 0.970 1_555 1_555
H25 C18 0.969 1_555 1_555
C19 C18 1.566 1_555 1_555
H26 C19 0.970 1_555 1_555
H27 C19 0.968 1_555 1_555
C20 C19 1.460 1_555 1_555
H28 C20 0.961 1_555 1_555
H29 C20 0.960 1_555 1_555
H30 C20 0.960 1_555 1_555
N1 C5 1.497 1_555 1_555
N2 C13 1.330 1_555 1_555
C21 H31 0.960 1_555 1_555
H32 C21 0.958 1_555 1_555
H33 C21 0.961 1_555 1_555
C22 C21 1.487 1_555 1_555
H34 C22 0.973 1_555 1_555
H35 C22 0.966 1_555 1_555
C23 C22 1.509 1_555 1_555
H36 C23 0.971 1_555 1_555
H37 C23 0.971 1_555 1_555
C24 C23 1.495 1_555 1_555
H38 C24 0.970 1_555 1_555
H39 C24 0.970 1_555 1_555
C25 C24 1.496 1_555 1_555
H40 C25 0.969 1_555 1_555
H41 C25 0.970 1_555 1_555
C26 H42 0.931 1_555 1_555
C27 C26 1.395 1_555 1_555
H43 C27 0.931 1_555 1_555
C28 C27 1.358 1_555 1_555
C29 C28 1.398 1_555 1_555
H44 C29 0.929 1_555 1_555
C30 C29 1.370 1_555 1_555
H45 C30 0.930 1_555 1_555
C31 C28 1.499 1_555 1_555
C32 C31 1.408 1_555 1_555
H46 C32 0.930 1_555 1_555
C33 C32 1.340 1_555 1_555
H47 C33 0.930 1_555 1_555
C34 H48 0.931 1_555 1_555
C35 C31 1.372 1_555 1_555
H49 C35 0.930 1_555 1_555
C36 H50 0.971 1_555 1_555
H51 C36 0.970 1_555 1_555
C37 C36 1.481 1_555 1_555
H52 C37 0.971 1_555 1_555
H53 C37 0.970 1_555 1_555
C38 C37 1.380 1_555 1_555
H54 C38 0.967 1_555 1_555
H55 C38 0.975 1_555 1_555
C39 C38 1.497 1_555 1_555
H56 C39 0.966 1_555 1_555
H57 C39 0.970 1_555 1_555
C40 C39 1.472 1_555 1_555
H58 C40 0.958 1_555 1_555
H59 C40 0.960 1_555 1_555
H60 C40 0.957 1_555 1_555
N3 C25 1.468 1_555 1_555
N4 C33 1.364 1_555 1_555
C41 H61 0.960 1_555 1_555
H62 C41 0.960 1_555 1_555
H63 C41 0.959 1_555 1_555
C42 H64 0.966 1_555 1_555
H65 C42 0.962 1_555 1_555
H66 C42 0.953 1_555 1_555
C43 H67 0.927 1_555 1_555
N5 C41 1.512 1_555 1_555
O1 C43 1.218 1_555 1_555
C44 H68 0.931 1_555 1_555
C45 C44 1.389 1_555 1_555
H69 C45 0.931 1_555 1_555
C46 C45 1.391 1_555 1_555
C47 C46 1.389 1_555 1_555
H70 C47 0.929 1_555 1_555
C48 C47 1.391 1_555 1_555
H71 C48 0.931 1_555 1_555
N6 C44 1.390 1_555 1_555
C49 N6 1.507 1_555 1_555
H72 C49 0.976 1_555 1_555
H73 C49 0.971 1_555 1_555
C50 C49 1.444 1_555 1_555
H74 C50 0.971 1_555 1_555
H75 C50 0.970 1_555 1_555
C51 C50 1.484 1_555 1_555
H76 C51 0.970 1_555 1_555
H77 C51 0.972 1_555 1_555
C52 C51 1.480 1_555 1_555
H78 C52 0.975 1_555 1_555
H79 C52 0.966 1_555 1_555
C53 C52 1.479 1_555 1_555
H80 C53 0.958 1_555 1_555
H81 C53 0.958 1_555 1_555
H82 C53 0.965 1_555 1_555
Pb1B I5 3.225 1_555 1_555
Pb2B I3B 3.433 1_555 1_555
Pb3B I3B 3.364 1_555 1_555
I1B Pb2 3.341 1_555 1_555
I2B Pb1B 3.077 1_555 1_555
I3B Pb1B 3.169 1_555 1_555
I4B Pb1B 3.172 1_555 1_555
I5B Pb1 3.225 1_555 1_555
I6B Pb2B 3.014 1_555 1_555
I7B Pb2B 3.102 1_555 1_555
I8B Pb2B 3.151 1_555 1_555
I9B Pb3B 3.055 1_555 1_555
I10B Pb3B 3.075 1_555 1_555
I11B Pb3B 3.141 1_555 1_555
C44B H68B 0.931 1_555 1_555
C45B C44B 1.389 1_555 1_555
H69B C45B 0.931 1_555 1_555
C46B C46 1.544 1_555 1_555
C47B C46B 1.389 1_555 1_555
H70B C47B 0.929 1_555 1_555
C48B C47B 1.391 1_555 1_555
H71B C48B 0.931 1_555 1_555
N6B C44B 1.390 1_555 1_555
C49B N6B 1.507 1_555 1_555
H72B C49B 0.976 1_555 1_555
H73B C49B 0.971 1_555 1_555
C50B C49B 1.444 1_555 1_555
H74B C50B 0.971 1_555 1_555
H75B C50B 0.970 1_555 1_555
C51B C50B 1.484 1_555 1_555
H76B C51B 0.970 1_555 1_555
H77B C51B 0.972 1_555 1_555
C52B C51B 1.480 1_555 1_555
H78B C52B 0.975 1_555 1_555
H79B C52B 0.966 1_555 1_555
C53B C52B 1.479 1_555 1_555
H80B C53B 0.958 1_555 1_555
H81B C53B 0.958 1_555 1_555
H82B C53B 0.965 1_555 1_555
Pb2 I5 3.381 1_555 1_555
Pb3 I4 3.407 1_555 1_555
Pb3 I7 3.378 1_555 1_555
C6 N1 1.351 1_555 1_555
C10 N1 1.341 1_555 1_555
C14 C15 1.371 1_555 1_555
C14 N2 1.344 1_555 1_555
C16 N2 1.505 1_555 1_555
C26 N3 1.312 1_555 1_555
C30 N3 1.307 1_555 1_555
C34 C35 1.350 1_555 1_555
C34 N4 1.314 1_555 1_555
C36 N4 1.525 1_555 1_555
C42 N5 1.464 1_555 1_555
C43 N5 1.251 1_555 1_555
C48 N6 1.388 1_555 1_555
Pb1B I1B 3.290 1_555 1_555
Pb1B I5B 3.366 1_555 1_555
Pb2B I5B 3.381 1_555 1_555
Pb3B I4B 3.407 1_555 1_555
Pb3B I7B 3.378 1_555 1_555
C45B C46B 1.391 1_555 1_555
C48B N6B 1.388 1_555 1_555
#END

data_CSD_CIF_TUQTUU
_audit_creation_date 1997-07-04
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD TUQTUU
_database_code_depnum_ccdc_journal 179/152
_chemical_formula_sum 'C57 H75 Dy1 F9 N11 O14 S3'
_chemical_formula_moiety
;
C48 H66 Dy1 N8 O5 3+,3(C1 F3 O3 S1 1-),3(C2 H3 N1)
;
_journal_coden_Cambridge 179
_journal_volume 36
_journal_year 1997
_journal_page_first 521
_journal_name_full 'Angew.Chem.,Int.Ed. '
loop_
_publ_author_name
"R.S.Dickins"
"J.A.K.Howard"
"C.W.Lehmann"
"J.Moloney"
"D.Parker"
"R.D.Peacock"
_chemical_name_systematic
;
Aqua-(S)-(1,4,7,10-tetrakis(N-2'-phenylethylcarbamoylmethyl)-1,4,7,10-tetraaza
cyclododecane)-dysprosium(iii) tris(trifluoromethylsulfonate) acetonitrile 
solvate
;
_cell_volume   6960.205
_exptl_crystal_colour 'colorless'
_exptl_crystal_density_diffrn 1.499
_diffrn_ambient_temperature 150
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.0422
_refine_ls_wR_factor_gt 0.0422
_symmetry_cell_setting orthorhombic
_symmetry_space_group_name_H-M 'P 21 21 21'
_symmetry_Int_Tables_number 19
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2-x,-y,1/2+z
3 -x,1/2+y,1/2-z
4 1/2+x,1/2-y,-z
_cell_length_a 15.7679(4)
_cell_length_b 20.3133(4)
_cell_length_c 21.7304(4)
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
Dy 1.75
F 0.64
N 0.68
O 0.68
S 1.02
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Dy1 Dy 0.620078(15) 0.508812(12) 1.083544(11)
O1 O 0.5001(3) 0.5736(2) 1.0640(2)
O2 O 0.6623(3) 0.5976(2) 1.1438(2)
N1 N 0.7585(3) 0.6610(3) 1.1935(2)
H1 H 0.8111(3) 0.6709(3) 1.1983(2)
O3 O 0.6891(3) 0.4490(2) 1.1587(2)
O4 O 0.5257(3) 0.4174(2) 1.0782(2)
N2 N 0.5742(3) 0.4805(2) 0.9713(2)
N3 N 0.4382(4) 0.3485(3) 1.0258(2)
H2 H 0.4127(4) 0.3412(3) 0.9915(2)
N4 N 0.6499(3) 0.6085(2) 1.0074(2)
O5 O 0.5338(2) 0.5124(2) 1.1757(2)
N5 N 0.7544(3) 0.3594(2) 1.1967(2)
H3 H 0.7747(3) 0.3209(2) 1.1891(2)
N6 N 0.4343(3) 0.6632(3) 1.0269(3)
H4 H 0.4387(3) 0.7009(3) 1.0091(3)
N7 N 0.7099(3) 0.4093(2) 1.0394(2)
N8 N 0.7853(3) 0.5371(2) 1.0741(2)
C1 C 0.5030(4) 0.6289(3) 1.0388(3)
C2 C 0.8012(4) 0.5805(3) 1.0196(3)
H5 H 0.7995(4) 0.5540(3) 0.9824(3)
H6 H 0.8574(4) 0.5995(3) 1.0229(3)
C3 C 0.7376(4) 0.6132(3) 1.1564(3)
C4 C 0.6925(4) 0.6987(3) 1.2276(3)
H7 H 0.6552(4) 0.6673(3) 1.2486(3)
C5 C 0.6378(4) 0.5869(3) 0.9420(3)
H8 H 0.6893(4) 0.5655(3) 0.9279(3)
H9 H 0.6290(4) 0.6255(3) 0.9165(3)
C6 C 0.6358(4) 0.4353(3) 0.9411(3)
H10 H 0.6837(4) 0.4608(3) 0.9264(3)
H11 H 0.6089(4) 0.4152(3) 0.9056(3)
C7 C 0.8099(4) 0.5715(3) 1.1300(3)
H12 H 0.8579(4) 0.5999(3) 1.1212(3)
H13 H 0.8276(4) 0.5396(3) 1.1606(3)
C8 C 0.7363(4) 0.6354(3) 1.0145(3)
H14 H 0.7387(4) 0.6626(3) 1.0512(3)
H15 H 0.7497(4) 0.6630(3) 0.9794(3)
C9 C 0.5641(4) 0.5402(3) 0.9330(3)
H16 H 0.5118(4) 0.5623(3) 0.9440(3)
H17 H 0.5606(4) 0.5277(3) 0.8900(3)
C10 C 0.6247(6) 0.8238(4) 1.1064(3)
H18 H 0.6499(6) 0.8545(4) 1.0804(3)
C11 C 0.8369(4) 0.4767(3) 1.0679(3)
H19 H 0.8420(4) 0.4557(3) 1.1079(3)
H20 H 0.8934(4) 0.4885(3) 1.0542(3)
C12 C 0.7116(4) 0.3592(3) 1.0892(3)
H21 H 0.7595(4) 0.3299(3) 1.0832(3)
H22 H 0.6602(4) 0.3330(3) 1.0877(3)
C13 C 0.6388(4) 0.7401(3) 1.1840(3)
C14 C 0.5080(4) 0.2638(3) 1.0887(3)
C15 C 0.6144(6) 0.2254(4) 1.1623(4)
H23 H 0.6356(6) 0.2240(4) 1.2022(4)
C16 C 0.6566(5) 0.1927(4) 1.1141(4)
H24 H 0.7051(5) 0.1681(4) 1.1222(4)
C17 C 0.6262(5) 0.1971(3) 1.0554(4)
H25 H 0.6560(5) 0.1772(3) 1.0235(4)
C18 C 0.6739(5) 0.7852(4) 1.1443(3)
H26 H 0.7326(5) 0.7898(4) 1.1429(3)
C19 C 0.4273(4) 0.3012(3) 1.0760(3)
H27 H 0.4119(4) 0.3255(3) 1.1133(3)
C20 C 0.7188(4) 0.3924(3) 1.1516(3)
C21 C 0.6683(4) 0.3810(3) 0.9837(3)
H28 H 0.6212(4) 0.3533(3) 0.9962(3)
H29 H 0.7086(4) 0.3538(3) 0.9616(3)
C22 C 0.3540(5) 0.2553(4) 1.0597(3)
H30 H 0.3039(5) 0.2808(4) 1.0521(3)
H31 H 0.3438(5) 0.2256(4) 1.0933(3)
H32 H 0.3683(5) 0.2305(4) 1.0236(3)
C23 C 0.5873(4) 0.6596(3) 1.0233(3)
H33 H 0.5805(4) 0.6895(3) 0.9888(3)
H34 H 0.6076(4) 0.6849(3) 1.0582(3)
C24 C 0.5401(5) 0.2600(4) 1.1490(3)
H35 H 0.5112(5) 0.2809(4) 1.1807(3)
C25 C 0.4886(4) 0.4471(3) 0.9752(3)
H36 H 0.4787(4) 0.4214(3) 0.9383(3)
H37 H 0.4443(4) 0.4801(3) 0.9783(3)
C26 C 0.7373(5) 0.7397(4) 1.2759(3)
H38 H 0.7700(5) 0.7114(4) 1.3022(3)
H39 H 0.6961(5) 0.7629(4) 1.3001(3)
H40 H 0.7742(5) 0.7707(4) 1.2561(3)
C27 C 0.5513(5) 0.2309(4) 1.0426(3)
H41 H 0.5303(5) 0.2314(4) 1.0026(3)
C28 C 0.4862(4) 0.4027(3) 1.0311(3)
C29 C 0.5005(6) 0.7719(5) 1.1467(4)
H42 H 0.4418(6) 0.7675(5) 1.1474(4)
C30 C 0.5375(6) 0.8168(5) 1.1071(4)
H43 H 0.5039(6) 0.8421(5) 1.0812(4)
C31 C 0.9257(6) 0.5226(4) 1.2704(3)
H44 H 0.9268(6) 0.5684(4) 1.2711(3)
C32 C 0.7609(4) 0.3857(3) 1.2599(3)
H45 H 0.7154(4) 0.4180(3) 1.2658(3)
C33 C 0.8475(5) 0.4886(4) 1.2694(3)
H46 H 0.7968(5) 0.5119(4) 1.2705(3)
C34 C 0.8465(4) 0.4216(3) 1.2667(3)
C35 C 0.7474(5) 0.3297(4) 1.3053(3)
H47 H 0.6930(5) 0.3099(4) 1.2981(3)
H48 H 0.7496(5) 0.3465(4) 1.3465(3)
H49 H 0.7910(5) 0.2972(4) 1.2998(3)
C36 C 0.2891(4) 0.6971(4) 1.0467(4)
H50 H 0.3113(4) 0.7290(4) 1.0752(4)
H51 H 0.2341(4) 0.6830(4) 1.0603(4)
H52 H 0.2846(4) 0.7166(4) 1.0066(4)
C37 C 0.3292(6) 0.5911(5) 0.9373(5)
H53 H 0.3557(6) 0.6282(5) 0.9212(5)
C38 C 0.7984(4) 0.4285(3) 1.0227(3)
H54 H 0.7982(4) 0.4482(3) 0.9820(3)
H55 H 0.8334(4) 0.3893(3) 1.0210(3)
C39 C 0.3490(4) 0.6377(4) 1.0438(4)
H56 H 0.3526(4) 0.6185(4) 1.0851(4)
C40 C 0.2997(7) 0.5421(7) 0.8980(7)
H57 H 0.3073(7) 0.5458(7) 0.8557(7)
C41 C 0.3193(5) 0.5848(4) 1.0001(6)
C42 C 0.9995(6) 0.4877(6) 1.2702(3)
H58 H 1.0510(6) 0.5101(6) 1.2699(3)
C43 C 0.9211(5) 0.3867(4) 1.2678(3)
H59 H 0.9198(5) 0.3409(4) 1.2667(3)
C44 C 0.9994(5) 0.4196(5) 1.2704(4)
H60 H 1.0500(5) 0.3961(5) 1.2723(4)
C45 C 0.5510(4) 0.7324(4) 1.1861(4)
H61 H 0.5261(4) 0.7022(4) 1.2127(4)
S1 S 0.36381(15) 1.03684(11) 1.15244(8)
S2 S 0.40237(13) 0.26995(11) 0.86585(9)
S3 S -0.03768(15) 0.73244(13) 1.11392(9)
O6 O 0.3862(4) 0.3277(3) 0.9005(3)
F1 F 0.5349(3) 0.2276(3) 0.8048(3)
O7 O 0.3239(3) 0.9847(3) 1.1201(2)
O8 O 0.3510(3) 0.2605(2) 0.8120(2)
O9 O 0.3766(5) 1.0267(4) 1.2164(2)
O10 O -0.0891(4) 0.7216(3) 1.0603(2)
O11 O 0.4106(4) 0.2100(3) 0.9056(3)
O12 O 0.3272(5) 1.1010(3) 1.1364(3)
F2 F 0.0807(4) 0.6739(4) 1.0484(3)
F3 F 0.5641(3) 0.2858(3) 0.8838(3)
O13 O -0.0770(4) 0.7151(4) 1.1707(3)
F4 F 0.4699(4) 1.0547(4) 1.0614(3)
O14 O 0.0090(5) 0.7934(4) 1.1133(3)
F5 F 0.0122(4) 0.6093(4) 1.1092(5)
F6 F 0.1042(4) 0.6750(6) 1.1460(4)
F7 F 0.5175(5) 1.0832(5) 1.1481(3)
C46 C 0.4700(6) 1.0393(5) 1.1194(5)
F8 F 0.5126(6) 0.3296(3) 0.7991(3)
C47 C 0.0441(6) 0.6694(7) 1.1033(6)
F9 F 0.5084(5) 0.9842(5) 1.1281(5)
C48 C 0.5085(7) 0.2767(5) 0.8376(4)
C49 C 0.2783(8) 0.5311(6) 1.0239(7)
H62 H 0.2712(8) 0.5257(6) 1.0661(7)
C50 C 0.2604(9) 0.4897(9) 0.9219(12)
H63 H 0.2422(9) 0.4565(9) 0.8955(12)
C51 C 0.2467(12) 0.4833(10) 0.9805(12)
H64 H 0.2159(12) 0.4474(10) 0.9948(12)
N9 N 0.3810(7) 0.5941(5) 1.2046(4)
C52 C 0.3144(7) 0.5992(5) 1.2230(5)
N10 N 0.3949(9) 0.4112(5) 1.2413(6)
C53 C 0.2280(7) 0.6049(6) 1.2460(6)
H65 H 0.2081(21) 0.6490(13) 1.2395(37)
H66 H 0.2273(11) 0.5951(43) 1.2893(10)
H67 H 0.1917(13) 0.5745(31) 1.2247(29)
C54 C 0.3048(12) 0.4305(7) 1.2378(8)
N11 N 0.560(1) 0.0793(9) 0.8953(9)
C55 C 0.6480(16) 0.1070(11) 0.8939(8)
C56 C 0.7087(17) 0.1359(15) 0.8960(11)
H68 H 0.7524(42) 0.1079(63) 0.880(15)
H69 H 0.723(12) 0.149(15) 0.9373(23)
H70 H 0.7038(81) 0.1745(90) 0.871(13)
C57 C 0.2352(11) 0.4414(10) 1.2364(13)
H71 H 0.2272(19) 0.4760(69) 1.2069(68)
H72 H 0.2145(28) 0.4554(95) 1.2759(25)
H73 H 0.2043(16) 0.4031(31) 1.2234(90)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Dy1 O1 2.343 1_555 1_555
O1 C1 1.251 1_555 1_555
O2 Dy1 2.326 1_555 1_555
N1 H1 0.860 1_555 1_555
O3 Dy1 2.308 1_555 1_555
O4 Dy1 2.382 1_555 1_555
N2 Dy1 2.608 1_555 1_555
N3 H2 0.860 1_555 1_555
N4 Dy1 2.657 1_555 1_555
O5 Dy1 2.422 1_555 1_555
N5 H3 0.861 1_555 1_555
N6 H4 0.861 1_555 1_555
N7 Dy1 2.648 1_555 1_555
N8 Dy1 2.676 1_555 1_555
C1 N6 1.314 1_555 1_555
C2 N8 1.498 1_555 1_555
H5 C2 0.972 1_555 1_555
H6 C2 0.969 1_555 1_555
C3 O2 1.259 1_555 1_555
C4 N1 1.489 1_555 1_555
H7 C4 0.980 1_555 1_555
C5 N4 1.500 1_555 1_555
H8 C5 0.971 1_555 1_555
H9 C5 0.970 1_555 1_555
C6 N2 1.489 1_555 1_555
H10 C6 0.970 1_555 1_555
H11 C6 0.970 1_555 1_555
C7 N8 1.454 1_555 1_555
H12 C7 0.971 1_555 1_555
H13 C7 0.970 1_555 1_555
C8 N4 1.476 1_555 1_555
H14 C8 0.971 1_555 1_555
H15 C8 0.970 1_555 1_555
C9 N2 1.479 1_555 1_555
H16 C9 0.969 1_555 1_555
H17 C9 0.970 1_555 1_555
C10 H18 0.931 1_555 1_555
C11 N8 1.478 1_555 1_555
H19 C11 0.972 1_555 1_555
H20 C11 0.969 1_555 1_555
C12 N7 1.486 1_555 1_555
H21 C12 0.970 1_555 1_555
H22 C12 0.970 1_555 1_555
C13 C4 1.524 1_555 1_555
C14 C19 1.507 1_555 1_555
C15 H23 0.930 1_555 1_555
C16 C15 1.407 1_555 1_555
H24 C16 0.930 1_555 1_555
C17 C16 1.366 1_555 1_555
H25 C17 0.930 1_555 1_555
C18 C10 1.377 1_555 1_555
H26 C18 0.931 1_555 1_555
C19 N3 1.464 1_555 1_555
H27 C19 0.980 1_555 1_555
C20 O3 1.251 1_555 1_555
C21 N7 1.492 1_555 1_555
H28 C21 0.971 1_555 1_555
H29 C21 0.969 1_555 1_555
C22 C19 1.527 1_555 1_555
H30 C22 0.959 1_555 1_555
H31 C22 0.961 1_555 1_555
H32 C22 0.959 1_555 1_555
C23 N4 1.473 1_555 1_555
H33 C23 0.971 1_555 1_555
H34 C23 0.970 1_555 1_555
C24 C14 1.407 1_555 1_555
H35 C24 0.929 1_555 1_555
C25 N2 1.513 1_555 1_555
H36 C25 0.969 1_555 1_555
H37 C25 0.970 1_555 1_555
C26 C4 1.515 1_555 1_555
H38 C26 0.961 1_555 1_555
H39 C26 0.960 1_555 1_555
H40 C26 0.959 1_555 1_555
C27 C14 1.384 1_555 1_555
H41 C27 0.930 1_555 1_555
C28 O4 1.235 1_555 1_555
C29 H42 0.930 1_555 1_555
C30 C10 1.382 1_555 1_555
H43 C30 0.928 1_555 1_555
C31 H44 0.931 1_555 1_555
C32 N5 1.477 1_555 1_555
H45 C32 0.981 1_555 1_555
C33 C31 1.413 1_555 1_555
H46 C33 0.929 1_555 1_555
C34 C32 1.541 1_555 1_555
C35 C32 1.521 1_555 1_555
H47 C35 0.960 1_555 1_555
H48 C35 0.959 1_555 1_555
H49 C35 0.961 1_555 1_555
C36 H50 0.962 1_555 1_555
H51 C36 0.960 1_555 1_555
H52 C36 0.960 1_555 1_555
C37 H53 0.930 1_555 1_555
C38 N7 1.494 1_555 1_555
H54 C38 0.971 1_555 1_555
H55 C38 0.970 1_555 1_555
C39 N6 1.487 1_555 1_555
H56 C39 0.980 1_555 1_555
C40 C37 1.392 1_555 1_555
H57 C40 0.930 1_555 1_555
C41 C37 1.380 1_555 1_555
C42 C31 1.363 1_555 1_555
H58 C42 0.931 1_555 1_555
C43 C34 1.374 1_555 1_555
H59 C43 0.931 1_555 1_555
C44 C42 1.383 1_555 1_555
H60 C44 0.931 1_555 1_555
C45 C13 1.394 1_555 1_555
H61 C45 0.930 1_555 1_555
S1 O7 1.418 1_555 1_555
S2 O6 1.417 1_555 1_555
S3 O10 1.436 1_555 1_555
F1 C48 1.295 1_555 1_555
O8 S2 1.436 1_555 1_555
O9 S1 1.419 1_555 1_555
O11 S2 1.499 1_555 1_555
O12 S1 1.467 1_555 1_555
F2 C47 1.328 1_555 1_555
F3 C48 1.346 1_555 1_555
O13 S3 1.425 1_555 1_555
F4 C46 1.299 1_555 1_555
O14 S3 1.441 1_555 1_555
F5 C47 1.327 1_555 1_555
F6 C47 1.331 1_555 1_555
F7 C46 1.321 1_555 1_555
C46 S1 1.823 1_555 1_555
F8 C48 1.363 1_555 1_555
C47 S3 1.832 1_555 1_555
F9 C46 1.287 1_555 1_555
C48 S2 1.788 1_555 1_555
C49 C41 1.369 1_555 1_555
H62 C49 0.930 1_555 1_555
C50 C40 1.337 1_555 1_555
H63 C50 0.931 1_555 1_555
C51 C49 1.442 1_555 1_555
H64 C51 0.930 1_555 1_555
N9 C52 1.128 1_555 1_555
C52 C53 1.456 1_555 1_555
N10 C54 1.476 1_555 1_555
C53 H65 0.960 1_555 1_555
H66 C53 0.962 1_555 1_555
H67 C53 0.961 1_555 1_555
C54 C57 1.120 1_555 1_555
N11 C55 1.498 1_555 1_555
C55 C56 1.124 1_555 1_555
C56 H68 0.959 1_555 1_555
H69 C56 0.963 1_555 1_555
H70 C56 0.957 1_555 1_555
C57 H71 0.960 1_555 1_555
H72 C57 0.961 1_555 1_555
H73 C57 0.960 1_555 1_555
N1 C3 1.304 1_555 1_555
N3 C28 1.341 1_555 1_555
N5 C20 1.313 1_555 1_555
C1 C23 1.506 1_555 1_555
C2 C8 1.518 1_555 1_555
C3 C7 1.532 1_555 1_555
C5 C9 1.513 1_555 1_555
C6 C21 1.528 1_555 1_555
C11 C38 1.514 1_555 1_555
C12 C20 1.519 1_555 1_555
C13 C18 1.375 1_555 1_555
C15 C24 1.396 1_555 1_555
C17 C27 1.394 1_555 1_555
C25 C28 1.513 1_555 1_555
C29 C30 1.383 1_555 1_555
C29 C45 1.418 1_555 1_555
C33 C34 1.362 1_555 1_555
C36 C39 1.534 1_555 1_555
C39 C41 1.509 1_555 1_555
C43 C44 1.405 1_555 1_555
C50 C51 1.298 1_555 1_555
#END

data_CSD_CIF_TUQTUU01
_audit_creation_date 1999-06-30
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD TUQTUU01
_database_code_depnum_ccdc_archive 'CCDC 122425'
_chemical_formula_sum 'C57 H75 Dy1 F9 N11 O14 S3'
_chemical_formula_moiety
;
C48 H66 Dy1 N8 O5 3+,3(C1 F3 O3 S1 1-),3(C2 H3 N1)
;
_journal_coden_Cambridge 1220
_journal_volume 5
_journal_year 1999
_journal_page_first 1095
_journal_name_full 'Chem.-Eur.J. '
loop_
_publ_author_name
"R.S.Dickins"
"J.A.K.Howard"
"C.L.Maupin"
"J.M.Moloney"
"D.Parker"
"J.P.Riehl"
"G.Siligardi"
"J.A.G.Williams"
_chemical_name_systematic
;
Aqua-(S)-(1,4,7,10-tetrakis(N-2'-phenylethylcarbamoylmethyl)-1,4,7,10-tetra-az
acyclododecane)-dysprosium(iii) tris(trifluoromethylsulfonate) acetonitrile 
solvate
;
_cell_volume   6960.205
_exptl_crystal_colour 'colorless'
_exptl_crystal_density_diffrn 1.499
_exptl_special_details
;
Isostructural with the Eu analogue

;
_exptl_crystal_description 'needles'
_diffrn_ambient_temperature 150
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.0422
_refine_ls_wR_factor_gt 0.0422
_symmetry_cell_setting orthorhombic
_symmetry_space_group_name_H-M 'P 21 21 21'
_symmetry_Int_Tables_number 19
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2-x,-y,1/2+z
3 -x,1/2+y,1/2-z
4 1/2+x,1/2-y,-z
_cell_length_a 15.7679(4)
_cell_length_b 20.3133(4)
_cell_length_c 21.7304(4)
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
Dy 1.75
F 0.64
N 0.68
O 0.68
S 1.02
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Dy1 Dy 0.620078(15) 0.508812(12) 1.083544(11)
O1 O 0.5001(3) 0.5736(2) 1.0640(2)
O2 O 0.6623(3) 0.5976(2) 1.1438(2)
N1 N 0.7585(3) 0.6610(3) 1.1935(2)
H1 H 0.8111(3) 0.6709(3) 1.1983(2)
O3 O 0.6891(3) 0.4490(2) 1.1587(2)
O4 O 0.5257(3) 0.4174(2) 1.0782(2)
N2 N 0.5742(3) 0.4805(2) 0.9713(2)
N3 N 0.4382(4) 0.3485(3) 1.0258(2)
H2 H 0.4127(4) 0.3412(3) 0.9915(2)
N4 N 0.6499(3) 0.6085(2) 1.0074(2)
O5 O 0.5338(2) 0.5124(2) 1.1757(2)
N5 N 0.7544(3) 0.3594(2) 1.1967(2)
H3 H 0.7747(3) 0.3209(2) 1.1891(2)
N6 N 0.4343(3) 0.6632(3) 1.0269(3)
H4 H 0.4387(3) 0.7009(3) 1.0091(3)
N7 N 0.7099(3) 0.4093(2) 1.0394(2)
N8 N 0.7853(3) 0.5371(2) 1.0741(2)
C1 C 0.5030(4) 0.6289(3) 1.0388(3)
C2 C 0.8012(4) 0.5805(3) 1.0196(3)
H5 H 0.7995(4) 0.5540(3) 0.9824(3)
H6 H 0.8574(4) 0.5995(3) 1.0229(3)
C3 C 0.7376(4) 0.6132(3) 1.1564(3)
C4 C 0.6925(4) 0.6987(3) 1.2276(3)
H7 H 0.6552(4) 0.6673(3) 1.2486(3)
C5 C 0.6378(4) 0.5869(3) 0.9420(3)
H8 H 0.6893(4) 0.5655(3) 0.9279(3)
H9 H 0.6290(4) 0.6255(3) 0.9165(3)
C6 C 0.6358(4) 0.4353(3) 0.9411(3)
H10 H 0.6837(4) 0.4608(3) 0.9264(3)
H11 H 0.6089(4) 0.4152(3) 0.9056(3)
C7 C 0.8099(4) 0.5715(3) 1.1300(3)
H12 H 0.8579(4) 0.5999(3) 1.1212(3)
H13 H 0.8276(4) 0.5396(3) 1.1606(3)
C8 C 0.7363(4) 0.6354(3) 1.0145(3)
H14 H 0.7387(4) 0.6626(3) 1.0512(3)
H15 H 0.7497(4) 0.6630(3) 0.9794(3)
C9 C 0.5641(4) 0.5402(3) 0.9330(3)
H16 H 0.5118(4) 0.5623(3) 0.9440(3)
H17 H 0.5606(4) 0.5277(3) 0.8900(3)
C10 C 0.6247(6) 0.8238(4) 1.1064(3)
H18 H 0.6499(6) 0.8545(4) 1.0804(3)
C11 C 0.8369(4) 0.4767(3) 1.0679(3)
H19 H 0.8420(4) 0.4557(3) 1.1079(3)
H20 H 0.8934(4) 0.4885(3) 1.0542(3)
C12 C 0.7116(4) 0.3592(3) 1.0892(3)
H21 H 0.7595(4) 0.3299(3) 1.0832(3)
H22 H 0.6602(4) 0.3330(3) 1.0877(3)
C13 C 0.6388(4) 0.7401(3) 1.1840(3)
C14 C 0.5080(4) 0.2638(3) 1.0887(3)
C15 C 0.6144(6) 0.2254(4) 1.1623(4)
H23 H 0.6356(6) 0.2240(4) 1.2022(4)
C16 C 0.6566(5) 0.1927(4) 1.1141(4)
H24 H 0.7051(5) 0.1681(4) 1.1222(4)
C17 C 0.6262(5) 0.1971(3) 1.0554(4)
H25 H 0.6560(5) 0.1772(3) 1.0235(4)
C18 C 0.6739(5) 0.7852(4) 1.1443(3)
H26 H 0.7326(5) 0.7898(4) 1.1429(3)
C19 C 0.4273(4) 0.3012(3) 1.0760(3)
H27 H 0.4119(4) 0.3255(3) 1.1133(3)
C20 C 0.7188(4) 0.3924(3) 1.1516(3)
C21 C 0.6683(4) 0.3810(3) 0.9837(3)
H28 H 0.6212(4) 0.3533(3) 0.9962(3)
H29 H 0.7086(4) 0.3538(3) 0.9616(3)
C22 C 0.3540(5) 0.2553(4) 1.0597(3)
H30 H 0.3039(5) 0.2808(4) 1.0521(3)
H31 H 0.3438(5) 0.2256(4) 1.0933(3)
H32 H 0.3683(5) 0.2305(4) 1.0236(3)
C23 C 0.5873(4) 0.6596(3) 1.0233(3)
H33 H 0.5805(4) 0.6895(3) 0.9888(3)
H34 H 0.6076(4) 0.6849(3) 1.0582(3)
C24 C 0.5401(5) 0.2600(4) 1.1490(3)
H35 H 0.5112(5) 0.2809(4) 1.1807(3)
C25 C 0.4886(4) 0.4471(3) 0.9752(3)
H36 H 0.4787(4) 0.4214(3) 0.9383(3)
H37 H 0.4443(4) 0.4801(3) 0.9783(3)
C26 C 0.7373(5) 0.7397(4) 1.2759(3)
H38 H 0.7700(5) 0.7114(4) 1.3022(3)
H39 H 0.6961(5) 0.7629(4) 1.3001(3)
H40 H 0.7742(5) 0.7707(4) 1.2561(3)
C27 C 0.5513(5) 0.2309(4) 1.0426(3)
H41 H 0.5303(5) 0.2314(4) 1.0026(3)
C28 C 0.4862(4) 0.4027(3) 1.0311(3)
C29 C 0.5005(6) 0.7719(5) 1.1467(4)
H42 H 0.4418(6) 0.7675(5) 1.1474(4)
C30 C 0.5375(6) 0.8168(5) 1.1071(4)
H43 H 0.5039(6) 0.8421(5) 1.0812(4)
C31 C 0.9257(6) 0.5226(4) 1.2704(3)
H44 H 0.9268(6) 0.5684(4) 1.2711(3)
C32 C 0.7609(4) 0.3857(3) 1.2599(3)
H45 H 0.7154(4) 0.4180(3) 1.2658(3)
C33 C 0.8475(5) 0.4886(4) 1.2694(3)
H46 H 0.7968(5) 0.5119(4) 1.2705(3)
C34 C 0.8465(4) 0.4216(3) 1.2667(3)
C35 C 0.7474(5) 0.3297(4) 1.3053(3)
H47 H 0.6930(5) 0.3099(4) 1.2981(3)
H48 H 0.7496(5) 0.3465(4) 1.3465(3)
H49 H 0.7910(5) 0.2972(4) 1.2998(3)
C36 C 0.2891(4) 0.6971(4) 1.0467(4)
H50 H 0.3113(4) 0.7290(4) 1.0752(4)
H51 H 0.2341(4) 0.6830(4) 1.0603(4)
H52 H 0.2846(4) 0.7166(4) 1.0066(4)
C37 C 0.3292(6) 0.5911(5) 0.9373(5)
H53 H 0.3557(6) 0.6282(5) 0.9212(5)
C38 C 0.7984(4) 0.4285(3) 1.0227(3)
H54 H 0.7982(4) 0.4482(3) 0.9820(3)
H55 H 0.8334(4) 0.3893(3) 1.0210(3)
C39 C 0.3490(4) 0.6377(4) 1.0438(4)
H56 H 0.3526(4) 0.6185(4) 1.0851(4)
C40 C 0.2997(7) 0.5421(7) 0.8980(7)
H57 H 0.3073(7) 0.5458(7) 0.8557(7)
C41 C 0.3193(5) 0.5848(4) 1.0001(6)
C42 C 0.9995(6) 0.4877(6) 1.2702(3)
H58 H 1.0510(6) 0.5101(6) 1.2699(3)
C43 C 0.9211(5) 0.3867(4) 1.2678(3)
H59 H 0.9198(5) 0.3409(4) 1.2667(3)
C44 C 0.9994(5) 0.4196(5) 1.2704(4)
H60 H 1.0500(5) 0.3961(5) 1.2723(4)
C45 C 0.5510(4) 0.7324(4) 1.1861(4)
H61 H 0.5261(4) 0.7022(4) 1.2127(4)
S1 S 0.36381(15) 1.03684(11) 1.15244(8)
S2 S 0.40237(13) 0.26995(11) 0.86585(9)
S3 S -0.03768(15) 0.73244(13) 1.11392(9)
O6 O 0.3862(4) 0.3277(3) 0.9005(3)
F1 F 0.5349(3) 0.2276(3) 0.8048(3)
O7 O 0.3239(3) 0.9847(3) 1.1201(2)
O8 O 0.3510(3) 0.2605(2) 0.8120(2)
O9 O 0.3766(5) 1.0267(4) 1.2164(2)
O10 O -0.0891(4) 0.7216(3) 1.0603(2)
O11 O 0.4106(4) 0.2100(3) 0.9056(3)
O12 O 0.3272(5) 1.1010(3) 1.1364(3)
F2 F 0.0807(4) 0.6739(4) 1.0484(3)
F3 F 0.5641(3) 0.2858(3) 0.8838(3)
O13 O -0.0770(4) 0.7151(4) 1.1707(3)
F4 F 0.4699(4) 1.0547(4) 1.0614(3)
O14 O 0.0090(5) 0.7934(4) 1.1133(3)
F5 F 0.0122(4) 0.6093(4) 1.1092(5)
F6 F 0.1042(4) 0.6750(6) 1.1460(4)
F7 F 0.5175(5) 1.0832(5) 1.1481(3)
C46 C 0.4700(6) 1.0393(5) 1.1194(5)
F8 F 0.5126(6) 0.3296(3) 0.7991(3)
C47 C 0.0441(6) 0.6694(7) 1.1033(6)
F9 F 0.5084(5) 0.9842(5) 1.1281(5)
C48 C 0.5085(7) 0.2767(5) 0.8376(4)
C49 C 0.2783(8) 0.5311(6) 1.0239(7)
H62 H 0.2712(8) 0.5257(6) 1.0661(7)
C50 C 0.2604(9) 0.4897(9) 0.9219(12)
H63 H 0.2422(9) 0.4565(9) 0.8955(12)
C51 C 0.2467(12) 0.4833(10) 0.9805(12)
H64 H 0.2159(12) 0.4474(10) 0.9948(12)
N9 N 0.3810(7) 0.5941(5) 1.2046(4)
C52 C 0.3144(7) 0.5992(5) 1.2230(5)
N10 N 0.3949(9) 0.4112(5) 1.2413(6)
C53 C 0.2280(7) 0.6049(6) 1.2460(6)
H65 H 0.2081(21) 0.6490(13) 1.2395(37)
H66 H 0.2273(11) 0.5951(43) 1.2893(10)
H67 H 0.1917(13) 0.5745(31) 1.2247(29)
C54 C 0.3048(12) 0.4305(7) 1.2378(8)
N11 N 0.560(1) 0.0793(9) 0.8953(9)
C55 C 0.6480(16) 0.1070(11) 0.8939(8)
C56 C 0.7087(17) 0.1359(15) 0.8960(11)
H68 H 0.7524(42) 0.1079(63) 0.880(15)
H69 H 0.723(12) 0.149(15) 0.9373(23)
H70 H 0.7038(81) 0.1745(90) 0.871(13)
C57 C 0.2352(11) 0.4414(10) 1.2364(13)
H71 H 0.2272(19) 0.4760(69) 1.2069(68)
H72 H 0.2145(28) 0.4554(95) 1.2759(25)
H73 H 0.2043(16) 0.4031(31) 1.2234(90)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Dy1 O1 2.343 1_555 1_555
O1 C1 1.251 1_555 1_555
O2 Dy1 2.326 1_555 1_555
N1 H1 0.860 1_555 1_555
O3 Dy1 2.308 1_555 1_555
O4 Dy1 2.382 1_555 1_555
N2 Dy1 2.608 1_555 1_555
N3 H2 0.860 1_555 1_555
N4 Dy1 2.657 1_555 1_555
O5 Dy1 2.422 1_555 1_555
N5 H3 0.861 1_555 1_555
N6 H4 0.861 1_555 1_555
N7 Dy1 2.648 1_555 1_555
N8 Dy1 2.676 1_555 1_555
C1 N6 1.314 1_555 1_555
C2 N8 1.498 1_555 1_555
H5 C2 0.972 1_555 1_555
H6 C2 0.969 1_555 1_555
C3 O2 1.259 1_555 1_555
C4 N1 1.489 1_555 1_555
H7 C4 0.980 1_555 1_555
C5 N4 1.500 1_555 1_555
H8 C5 0.971 1_555 1_555
H9 C5 0.970 1_555 1_555
C6 N2 1.489 1_555 1_555
H10 C6 0.970 1_555 1_555
H11 C6 0.970 1_555 1_555
C7 N8 1.454 1_555 1_555
H12 C7 0.971 1_555 1_555
H13 C7 0.970 1_555 1_555
C8 N4 1.476 1_555 1_555
H14 C8 0.971 1_555 1_555
H15 C8 0.970 1_555 1_555
C9 N2 1.479 1_555 1_555
H16 C9 0.969 1_555 1_555
H17 C9 0.970 1_555 1_555
C10 H18 0.931 1_555 1_555
C11 N8 1.478 1_555 1_555
H19 C11 0.972 1_555 1_555
H20 C11 0.969 1_555 1_555
C12 N7 1.486 1_555 1_555
H21 C12 0.970 1_555 1_555
H22 C12 0.970 1_555 1_555
C13 C4 1.524 1_555 1_555
C14 C19 1.507 1_555 1_555
C15 H23 0.930 1_555 1_555
C16 C15 1.407 1_555 1_555
H24 C16 0.930 1_555 1_555
C17 C16 1.366 1_555 1_555
H25 C17 0.930 1_555 1_555
C18 C10 1.377 1_555 1_555
H26 C18 0.931 1_555 1_555
C19 N3 1.464 1_555 1_555
H27 C19 0.980 1_555 1_555
C20 O3 1.251 1_555 1_555
C21 N7 1.492 1_555 1_555
H28 C21 0.971 1_555 1_555
H29 C21 0.969 1_555 1_555
C22 C19 1.527 1_555 1_555
H30 C22 0.959 1_555 1_555
H31 C22 0.961 1_555 1_555
H32 C22 0.959 1_555 1_555
C23 N4 1.473 1_555 1_555
H33 C23 0.971 1_555 1_555
H34 C23 0.970 1_555 1_555
C24 C14 1.407 1_555 1_555
H35 C24 0.929 1_555 1_555
C25 N2 1.513 1_555 1_555
H36 C25 0.969 1_555 1_555
H37 C25 0.970 1_555 1_555
C26 C4 1.515 1_555 1_555
H38 C26 0.961 1_555 1_555
H39 C26 0.960 1_555 1_555
H40 C26 0.959 1_555 1_555
C27 C14 1.384 1_555 1_555
H41 C27 0.930 1_555 1_555
C28 O4 1.235 1_555 1_555
C29 H42 0.930 1_555 1_555
C30 C10 1.382 1_555 1_555
H43 C30 0.928 1_555 1_555
C31 H44 0.931 1_555 1_555
C32 N5 1.477 1_555 1_555
H45 C32 0.981 1_555 1_555
C33 C31 1.413 1_555 1_555
H46 C33 0.929 1_555 1_555
C34 C32 1.541 1_555 1_555
C35 C32 1.521 1_555 1_555
H47 C35 0.960 1_555 1_555
H48 C35 0.959 1_555 1_555
H49 C35 0.961 1_555 1_555
C36 H50 0.962 1_555 1_555
H51 C36 0.960 1_555 1_555
H52 C36 0.960 1_555 1_555
C37 H53 0.930 1_555 1_555
C38 N7 1.494 1_555 1_555
H54 C38 0.971 1_555 1_555
H55 C38 0.970 1_555 1_555
C39 N6 1.487 1_555 1_555
H56 C39 0.980 1_555 1_555
C40 C37 1.392 1_555 1_555
H57 C40 0.930 1_555 1_555
C41 C37 1.380 1_555 1_555
C42 C31 1.363 1_555 1_555
H58 C42 0.931 1_555 1_555
C43 C34 1.374 1_555 1_555
H59 C43 0.931 1_555 1_555
C44 C42 1.383 1_555 1_555
H60 C44 0.931 1_555 1_555
C45 C13 1.394 1_555 1_555
H61 C45 0.930 1_555 1_555
S1 O7 1.418 1_555 1_555
S2 O6 1.417 1_555 1_555
S3 O10 1.436 1_555 1_555
F1 C48 1.295 1_555 1_555
O8 S2 1.436 1_555 1_555
O9 S1 1.419 1_555 1_555
O11 S2 1.499 1_555 1_555
O12 S1 1.467 1_555 1_555
F2 C47 1.328 1_555 1_555
F3 C48 1.346 1_555 1_555
O13 S3 1.425 1_555 1_555
F4 C46 1.299 1_555 1_555
O14 S3 1.441 1_555 1_555
F5 C47 1.327 1_555 1_555
F6 C47 1.331 1_555 1_555
F7 C46 1.321 1_555 1_555
C46 S1 1.823 1_555 1_555
F8 C48 1.363 1_555 1_555
C47 S3 1.832 1_555 1_555
F9 C46 1.287 1_555 1_555
C48 S2 1.788 1_555 1_555
C49 C41 1.369 1_555 1_555
H62 C49 0.930 1_555 1_555
C50 C40 1.337 1_555 1_555
H63 C50 0.931 1_555 1_555
C51 C49 1.442 1_555 1_555
H64 C51 0.930 1_555 1_555
N9 C52 1.128 1_555 1_555
C52 C53 1.456 1_555 1_555
N10 C54 1.476 1_555 1_555
C53 H65 0.960 1_555 1_555
H66 C53 0.962 1_555 1_555
H67 C53 0.961 1_555 1_555
C54 C57 1.120 1_555 1_555
N11 C55 1.498 1_555 1_555
C55 C56 1.124 1_555 1_555
C56 H68 0.959 1_555 1_555
H69 C56 0.963 1_555 1_555
H70 C56 0.957 1_555 1_555
C57 H71 0.960 1_555 1_555
H72 C57 0.961 1_555 1_555
H73 C57 0.960 1_555 1_555
N1 C3 1.304 1_555 1_555
N3 C28 1.341 1_555 1_555
N5 C20 1.313 1_555 1_555
C1 C23 1.506 1_555 1_555
C2 C8 1.518 1_555 1_555
C3 C7 1.532 1_555 1_555
C5 C9 1.513 1_555 1_555
C6 C21 1.528 1_555 1_555
C11 C38 1.514 1_555 1_555
C12 C20 1.519 1_555 1_555
C13 C18 1.375 1_555 1_555
C15 C24 1.396 1_555 1_555
C17 C27 1.394 1_555 1_555
C25 C28 1.513 1_555 1_555
C29 C30 1.383 1_555 1_555
C29 C45 1.418 1_555 1_555
C33 C34 1.362 1_555 1_555
C36 C39 1.534 1_555 1_555
C39 C41 1.509 1_555 1_555
C43 C44 1.405 1_555 1_555
C50 C51 1.298 1_555 1_555
#END

data_CSD_CIF_TURSIJ
_audit_creation_date 2010-07-25
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD TURSIJ
_database_code_depnum_ccdc_archive 'CCDC 750473'
_chemical_formula_sum 'C31 H37 B1 Ir1 N7'
_chemical_formula_moiety
;
C31 H37 B1 Ir1 N7
;
_journal_coden_Cambridge 179
_journal_volume 49
_journal_year 2010
_journal_page_first 3496
_journal_name_full 'Angew.Chem.,Int.Ed. '
loop_
_publ_author_name
"E.Alvarez"
"Y.A.Hernandez"
"J.Lopez-Serrano"
"C.Maya"
"M.Paneque"
"A.Petronilho"
"M.L.Poveda"
"V.Salazar"
"F.Vattier"
"E.Carmona"
_chemical_name_systematic
;
(Hydrogen 
tris(3,5-dimethylpyrazolyl)borato)-(1-phenylethenyl)-(1-(1-ethylene)-2-methylp
yridin-2-ylidene)-iridium
;
_cell_volume   2922.433
_exptl_crystal_colour 'orange'
_exptl_crystal_density_diffrn 1.615
_exptl_crystal_description 'block'
_exptl_crystal_preparation 'dichloromethane/diethyl ether'
_diffrn_ambient_temperature 173
_diffrn_special_details
;
racemic twin

;
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.0422
_refine_ls_wR_factor_gt 0.0422
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'C c'
_symmetry_Int_Tables_number 9
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 x,-y,1/2+z
3 1/2+x,1/2+y,z
4 1/2+x,1/2-y,1/2+z
_cell_length_a 13.2135(10)
_cell_length_b 13.977(1)
_cell_length_c 15.8244(12)
_cell_angle_alpha 90
_cell_angle_beta 90.469(2)
_cell_angle_gamma 90
_cell_formula_units_Z 4
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
B 0.83
Ir 1.41
N 0.68
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Ir1 Ir 0.95013(6) 0.31550(2) 0.14527(6)
N1 N 1.1730(6) 0.3144(7) 0.0815(4)
N2 N 1.0727(5) 0.3203(7) 0.0492(5)
C1 C 1.0781(5) 0.3279(6) -0.0402(5)
C2 C 1.1818(6) 0.3265(6) -0.0630(4)
H1 H 1.20740 0.33050 -0.11880
C3 C 1.2405(4) 0.3182(6) 0.0122(5)
C4 C 0.9902(9) 0.3390(11) -0.0936(8)
H2 H 1.01070 0.33860 -0.15290
H3 H 0.95680 0.39980 -0.08070
H4 H 0.94310 0.28610 -0.08350
C5 C 1.3481(9) 0.3160(12) 0.0217(10)
H5 H 1.36900 0.36280 0.06460
H6 H 1.37970 0.33190 -0.03230
H7 H 1.36940 0.25190 0.03950
N3 N 1.1495(5) 0.3968(5) 0.2166(5)
N4 N 1.0437(5) 0.4142(7) 0.2131(8)
C6 C 1.0244(5) 0.5013(7) 0.2563(8)
C7 C 1.1183(7) 0.5376(5) 0.2865(6)
H8 H 1.12770 0.59510 0.31770
C8 C 1.1956(4) 0.4730(6) 0.2620(5)
C9 C 0.9236(8) 0.5353(8) 0.2690(8)
H9 H 0.92270 0.57890 0.31740
H10 H 0.87870 0.48090 0.27990
H11 H 0.90030 0.56920 0.21820
C10 C 1.3032(9) 0.4796(10) 0.2732(10)
H12 H 1.32550 0.43210 0.31490
H13 H 1.32100 0.54380 0.29320
H14 H 1.33660 0.46720 0.21920
N5 N 1.1493(5) 0.2213(4) 0.2033(5)
N6 N 1.0428(5) 0.2081(5) 0.2023(7)
C11 C 1.0223(5) 0.1138(6) 0.2309(9)
C12 C 1.1162(7) 0.0688(5) 0.2495(8)
H15 H 1.12490 0.00530 0.26980
C13 C 1.1947(4) 0.1352(5) 0.2325(7)
C14 C 0.9230(9) 0.0774(9) 0.2337(11)
H16 H 0.87480 0.12860 0.22050
H17 H 0.90960 0.05250 0.29050
H18 H 0.91560 0.02570 0.19230
C15 C 1.3029(9) 0.1245(10) 0.2427(10)
H19 H 1.33610 0.13700 0.18860
H20 H 1.31840 0.05920 0.26120
H21 H 1.32770 0.17010 0.28520
C16 C 0.8538(14) 0.3165(12) 0.2404(11)
C17 C 0.7430(11) 0.3168(9) 0.2313(8)
C18 C 0.6885(10) 0.3833(11) 0.2737(9)
H22 H 0.72390 0.42660 0.30960
C19 C 0.5844(10) 0.3919(11) 0.2679(11)
H23 H 0.55040 0.44380 0.29400
C20 C 0.5316(11) 0.3239(11) 0.2237(13)
H24 H 0.45980 0.32710 0.22090
C21 C 0.5813(10) 0.2515(10) 0.1835(10)
H25 H 0.54380 0.20550 0.15200
C22 C 0.6877(10) 0.2442(10) 0.1881(10)
H26 H 0.72180 0.19170 0.16290
C23 C 0.8890(9) 0.3035(9) 0.3218(9)
H27 H 0.84260 0.29560 0.36670
H28 H 0.95980 0.30240 0.33290
N7 N 0.8050(7) 0.3202(7) 0.0363(6)
C24 C 0.8671(12) 0.2427(11) 0.0637(12)
C25 C 0.8538(12) 0.1492(13) 0.0341(13)
H29 H 0.88900 0.09360 0.05240
C26 C 0.771(2) 0.1548(18) -0.0330(18)
H30 H 0.76610 0.10010 -0.06850
C27 C 0.6924(14) 0.2378(12) -0.0534(11)
H31 H 0.63300 0.23030 -0.08700
C28 C 0.7222(9) 0.3225(11) -0.0152(9)
C29 C 0.8557(9) 0.3985(11) 0.0765(10)
C30 C 0.8342(14) 0.4881(10) 0.0594(11)
H32 H 0.78310 0.50290 0.01880
H33 H 0.86960 0.53810 0.08750
C31 C 0.6741(14) 0.4160(12) -0.0282(13)
H34 H 0.66330 0.42670 -0.08880
H35 H 0.71800 0.46630 -0.00520
H36 H 0.60880 0.41730 0.00080
B1 B 1.1952(9) 0.3125(9) 0.1731(9)
H37 H 1.27000 0.31150 0.18300
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Ir1 N2 2.231 1_555 1_555
N1 N2 1.419 1_555 1_555
N2 C1 1.421 1_555 1_555
C1 C2 1.420 1_555 1_555
C2 H1 0.950 1_555 1_555
C3 N1 1.420 1_555 1_555
C4 C1 1.439 1_555 1_555
H2 C4 0.979 1_555 1_555
H3 C4 0.980 1_555 1_555
H4 C4 0.980 1_555 1_555
C5 C3 1.429 1_555 1_555
H5 C5 0.981 1_555 1_555
H6 C5 0.980 1_555 1_555
H7 C5 0.980 1_555 1_555
N3 N4 1.420 1_555 1_555
N4 Ir1 2.136 1_555 1_555
C6 N4 1.420 1_555 1_555
C7 C6 1.420 1_555 1_555
H8 C7 0.951 1_555 1_555
C8 N3 1.419 1_555 1_555
C9 C6 1.430 1_555 1_555
H9 C9 0.979 1_555 1_555
H10 C9 0.981 1_555 1_555
H11 C9 0.981 1_555 1_555
C10 C8 1.434 1_555 1_555
H12 C10 0.980 1_555 1_555
H13 C10 0.980 1_555 1_555
H14 C10 0.980 1_555 1_555
N5 N6 1.419 1_555 1_555
N6 Ir1 2.133 1_555 1_555
C11 N6 1.420 1_555 1_555
C12 C11 1.420 1_555 1_555
H15 C12 0.951 1_555 1_555
C13 N5 1.420 1_555 1_555
C14 C11 1.408 1_555 1_555
H16 C14 0.979 1_555 1_555
H17 C14 0.981 1_555 1_555
H18 C14 0.980 1_555 1_555
C15 C13 1.445 1_555 1_555
H19 C15 0.981 1_555 1_555
H20 C15 0.980 1_555 1_555
H21 C15 0.981 1_555 1_555
C16 Ir1 1.979 1_555 1_555
C17 C16 1.470 1_555 1_555
C18 C17 1.357 1_555 1_555
H22 C18 0.951 1_555 1_555
C19 C18 1.383 1_555 1_555
H23 C19 0.950 1_555 1_555
C20 C19 1.368 1_555 1_555
H24 C20 0.950 1_555 1_555
C21 C20 1.366 1_555 1_555
H25 C21 0.950 1_555 1_555
C22 C17 1.422 1_555 1_555
H26 C22 0.950 1_555 1_555
C23 C16 1.378 1_555 1_555
H27 C23 0.949 1_555 1_555
H28 C23 0.951 1_555 1_555
N7 C24 1.424 1_555 1_555
C24 Ir1 1.970 1_555 1_555
C25 C24 1.399 1_555 1_555
H29 C25 0.950 1_555 1_555
C26 C25 1.520 1_555 1_555
H30 C26 0.951 1_555 1_555
C27 C26 1.588 1_555 1_555
H31 C27 0.950 1_555 1_555
C28 N7 1.359 1_555 1_555
C29 Ir1 2.016 1_555 1_555
C30 C29 1.312 1_555 1_555
H32 C30 0.951 1_555 1_555
H33 C30 0.949 1_555 1_555
C31 C28 1.467 1_555 1_555
H34 C31 0.980 1_555 1_555
H35 C31 0.980 1_555 1_555
H36 C31 0.981 1_555 1_555
B1 N1 1.477 1_555 1_555
H37 B1 1.000 1_555 1_555
C2 C3 1.420 1_555 1_555
N3 B1 1.495 1_555 1_555
C7 C8 1.420 1_555 1_555
N5 B1 1.492 1_555 1_555
C12 C13 1.419 1_555 1_555
C21 C22 1.411 1_555 1_555
N7 C29 1.430 1_555 1_555
C27 C28 1.385 1_555 1_555
#END

data_CSD_CIF_TUSWUA
_audit_creation_date 2010-10-12
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD TUSWUA
_database_code_depnum_ccdc_archive 'CCDC 756171'
_chemical_formula_sum 'C45 H42 N6 O1 P2 Ru1 S2'
_chemical_formula_moiety
;
C44 H38 N6 P2 Ru1 S2,C1 H4 O1
;
_journal_coden_Cambridge 580
_journal_volume 29
_journal_year 2010
_journal_page_first 1237
_journal_name_full 'Polyhedron '
loop_
_publ_author_name
"J.G.Malecki"
_chemical_name_systematic
;
bis(1H-pyrazole)-bis(isothiocyanato)-bis(triphenylphosphine)-ruthenium(ii) 
methanol solvate
;
_cell_volume   2089.022
_exptl_crystal_colour 'yellow'
_exptl_crystal_density_diffrn 1.447
_exptl_crystal_description 'plate'
_diffrn_ambient_temperature 295
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.0343
_refine_ls_wR_factor_gt 0.0343
_symmetry_cell_setting triclinic
_symmetry_space_group_name_H-M 'P -1'
_symmetry_Int_Tables_number 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,-z
_cell_length_a 11.6359(2)
_cell_length_b 13.0797(2)
_cell_length_c 15.1816(2)
_cell_angle_alpha 84.9993(12)
_cell_angle_beta 82.5934(14)
_cell_angle_gamma 65.8378(18)
_cell_formula_units_Z 2
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
N 0.68
O 0.68
P 1.05
Ru 1.46
S 1.02
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Ru1 Ru 0.50000 0.00000 0.00000
S1 S 0.25913(13) 0.39459(8) 0.04597(9)
P1 P 0.29552(6) -0.00692(5) 0.00717(4)
N1 N 0.5048(2) -0.03693(19) 0.13593(15)
N2 N 0.5205(3) -0.1328(3) 0.1812(2)
N3 N 0.4001(2) 0.16595(19) 0.02419(16)
C1 C 0.4919(2) 0.0356(2) 0.19817(16)
H1 H 0.48000 0.11000 0.18580
C2 C 0.4983(3) -0.0127(3) 0.2804(2)
C3 C 0.5167(4) -0.1204(3) 0.2722(2)
C4 C 0.3393(3) 0.2606(3) 0.0329(2)
C5 C 0.2886(3) -0.1311(2) -0.03522(18)
C6 C 0.2026(3) -0.1261(3) -0.0922(2)
H2 H 0.14520 -0.05660 -0.11150
C7 C 0.2006(4) -0.2226(3) -0.1207(2)
H3 H 0.14240 -0.21770 -0.15930
C8 C 0.2846(4) -0.3263(3) -0.0924(3)
H4 H 0.28420 -0.39130 -0.11250
C9 C 0.3691(4) -0.3328(3) -0.0340(3)
H5 H 0.42480 -0.40250 -0.01370
C10 C 0.3714(3) -0.2359(3) -0.0055(2)
H6 H 0.42870 -0.24100 0.03380
C11 C 0.1817(3) 0.1103(2) -0.05387(19)
C12 C 0.0780(3) 0.1945(3) -0.0113(2)
H7 H 0.06370 0.19210 0.05040
C13 C -0.0050(4) 0.2826(3) -0.0602(3)
H8 H -0.07400 0.33890 -0.03090
C14 C 0.0143(4) 0.2870(3) -0.1514(3)
H9 H -0.04210 0.34550 -0.18380
C15 C 0.1172(3) 0.2046(3) -0.1945(2)
H10 H 0.13080 0.20740 -0.25620
C16 C 0.2000(3) 0.1177(3) -0.1463(2)
H11 H 0.26980 0.06280 -0.17620
C17 C 0.2112(2) -0.0010(2) 0.11912(18)
C18 C 0.1467(3) -0.0684(3) 0.1475(2)
H12 H 0.14570 -0.11990 0.10940
C19 C 0.0837(4) -0.0599(3) 0.2321(2)
H13 H 0.04020 -0.10530 0.25000
C20 C 0.0850(3) 0.0149(3) 0.2899(2)
H14 H 0.04370 0.01930 0.34710
C21 C 0.1475(3) 0.0829(3) 0.2626(2)
H15 H 0.14810 0.13400 0.30120
C22 C 0.2097(3) 0.0759(3) 0.1777(2)
H16 H 0.25100 0.12300 0.15960
H17 H 0.527(4) -0.211(3) 0.144(2)
H18 H 0.518(4) -0.168(3) 0.315(3)
H19 H 0.494(4) 0.020(3) 0.330(3)
Ru2 Ru 0.50000 -0.50000 0.50000
S2 S 0.58689(9) -0.16914(7) 0.50189(6)
P2 P 0.71571(6) -0.61000(6) 0.44430(4)
N4 N 0.4457(2) -0.45454(19) 0.37134(15)
N5 N 0.4000(3) -0.3527(3) 0.3316(2)
N6 N 0.5393(2) -0.36162(19) 0.49981(15)
C23 C 0.4475(3) -0.5248(3) 0.31119(18)
H20 H 0.47460 -0.60200 0.32090
C24 C 0.4052(4) -0.4698(4) 0.2355(2)
H21 H 0.39890 -0.50190 0.18500
C25 C 0.3737(4) -0.3611(4) 0.2450(3)
H22 H 0.34130 -0.30290 0.20330
C26 C 0.5597(3) -0.2823(2) 0.50078(18)
C27 C 0.7785(3) -0.5681(2) 0.33616(18)
C28 C 0.7235(3) -0.4597(3) 0.3013(2)
H23 H 0.65130 -0.40770 0.33140
C29 C 0.7750(3) -0.4284(3) 0.2223(2)
H24 H 0.73610 -0.35580 0.19870
C30 C 0.8834(3) -0.5034(3) 0.1779(2)
H25 H 0.91760 -0.48180 0.12450
C31 C 0.9404(3) -0.6095(3) 0.2125(2)
H26 H 1.01470 -0.66000 0.18330
C32 C 0.8882(3) -0.6422(3) 0.2908(2)
H27 H 0.92720 -0.71520 0.31350
C33 C 0.8441(3) -0.6251(2) 0.51050(19)
C34 C 0.8318(3) -0.5377(3) 0.5610(2)
H28 H 0.75490 -0.47580 0.56760
C35 C 0.9336(4) -0.5419(4) 0.6019(2)
H29 H 0.92450 -0.48300 0.63620
C36 C 1.0467(4) -0.6318(4) 0.5922(3)
H30 H 1.11460 -0.63410 0.61980
C37 C 1.0606(4) -0.7180(4) 0.5425(3)
H31 H 1.13830 -0.77900 0.53570
C38 C 0.9599(3) -0.7158(3) 0.5017(3)
H32 H 0.97010 -0.77560 0.46810
C39 C 0.7409(3) -0.7546(2) 0.42745(18)
C40 C 0.7132(3) -0.7807(2) 0.3477(2)
H33 H 0.69060 -0.72630 0.30200
C41 C 0.7189(3) -0.8860(3) 0.3355(2)
H34 H 0.70180 -0.90210 0.28140
C42 C 0.7494(4) -0.9667(3) 0.4022(3)
H35 H 0.75140 -1.03710 0.39420
C43 C 0.7772(4) -0.9430(3) 0.4812(3)
H36 H 0.79880 -0.99800 0.52650
C44 C 0.7736(3) -0.8379(3) 0.4944(2)
H37 H 0.79300 -0.82320 0.54820
H38 H 0.378(4) -0.268(4) 0.372(3)
O1 O 0.3113(9) 0.2946(6) 0.2760(5)
C45 C 0.4275(5) 0.2670(5) 0.2409(8)
H39 H 0.44820 0.21030 0.19840
H40 H 0.48360 0.23850 0.28670
H41 H 0.43650 0.33180 0.21160
H42 H 0.258(8) 0.385(7) 0.285(5)
S1A S 0.74087(13) -0.39459(8) -0.04597(9)
P1A P 0.70448(6) 0.00692(5) -0.00717(4)
N1A N 0.4952(2) 0.03693(19) -0.13593(15)
N2A N 0.4795(3) 0.1328(3) -0.1812(2)
N3A N 0.5999(2) -0.16595(19) -0.02419(16)
C1A C 0.5081(2) -0.0356(2) -0.19817(16)
H1A H 0.52000 -0.11000 -0.18580
C2A C 0.5017(3) 0.0127(3) -0.2804(2)
C3A C 0.4833(4) 0.1204(3) -0.2722(2)
C4A C 0.6607(3) -0.2606(3) -0.0329(2)
C5A C 0.7114(3) 0.1311(2) 0.03522(18)
C6A C 0.7974(3) 0.1261(3) 0.0922(2)
H2A H 0.85480 0.05660 0.11150
C7A C 0.7994(4) 0.2226(3) 0.1207(2)
H3A H 0.85760 0.21770 0.15930
C8A C 0.7154(4) 0.3263(3) 0.0924(3)
H4A H 0.71580 0.39130 0.11250
C9A C 0.6309(4) 0.3328(3) 0.0340(3)
H5A H 0.57520 0.40250 0.01370
C10A C 0.6286(3) 0.2359(3) 0.0055(2)
H6A H 0.57130 0.24100 -0.03380
C11A C 0.8183(3) -0.1103(2) 0.05387(19)
C12A C 0.9220(3) -0.1945(3) 0.0113(2)
H7A H 0.93630 -0.19210 -0.05040
C13A C 1.0050(4) -0.2826(3) 0.0602(3)
H8A H 1.07400 -0.33890 0.03090
C14A C 0.9857(4) -0.2870(3) 0.1514(3)
H9A H 1.04210 -0.34550 0.18380
C15A C 0.8828(3) -0.2046(3) 0.1945(2)
H10A H 0.86920 -0.20740 0.25620
C16A C 0.8000(3) -0.1177(3) 0.1463(2)
H11A H 0.73020 -0.06280 0.17620
C17A C 0.7888(2) 0.0010(2) -0.11912(18)
C18A C 0.8533(3) 0.0684(3) -0.1475(2)
H12A H 0.85430 0.11990 -0.10940
C19A C 0.9163(4) 0.0599(3) -0.2321(2)
H13A H 0.95980 0.10530 -0.25000
C20A C 0.9150(3) -0.0149(3) -0.2899(2)
H14A H 0.95630 -0.01930 -0.34710
C21A C 0.8525(3) -0.0829(3) -0.2626(2)
H15A H 0.85190 -0.13400 -0.30120
C22A C 0.7903(3) -0.0759(3) -0.1777(2)
H16A H 0.74900 -0.12300 -0.15960
H17A H 0.473(4) 0.211(3) -0.144(2)
H18A H 0.482(4) 0.168(3) -0.315(3)
H19A H 0.506(4) -0.020(3) -0.330(3)
S2A S 0.41311(9) -0.83086(7) 0.49811(6)
P2A P 0.28429(6) -0.39000(6) 0.55570(4)
N4A N 0.5543(2) -0.54546(19) 0.62866(15)
N5A N 0.6000(3) -0.6473(3) 0.6684(2)
N6A N 0.4607(2) -0.63838(19) 0.50019(15)
C23A C 0.5525(3) -0.4752(3) 0.68881(18)
H20A H 0.52540 -0.39800 0.67910
C24A C 0.5948(4) -0.5302(4) 0.7645(2)
H21A H 0.60110 -0.49810 0.81500
C25A C 0.6263(4) -0.6389(4) 0.7550(3)
H22A H 0.65870 -0.69710 0.79670
C26A C 0.4403(3) -0.7177(2) 0.49922(18)
C27A C 0.2215(3) -0.4319(2) 0.66384(18)
C28A C 0.2765(3) -0.5403(3) 0.6987(2)
H23A H 0.34870 -0.59230 0.66860
C29A C 0.2250(3) -0.5716(3) 0.7777(2)
H24A H 0.26390 -0.64420 0.80130
C30A C 0.1166(3) -0.4966(3) 0.8221(2)
H25A H 0.08240 -0.51820 0.87550
C31A C 0.0596(3) -0.3905(3) 0.7875(2)
H26A H -0.01470 -0.34000 0.81670
C32A C 0.1118(3) -0.3578(3) 0.7092(2)
H27A H 0.07280 -0.28480 0.68650
C33A C 0.1559(3) -0.3749(2) 0.48950(19)
C34A C 0.1682(3) -0.4623(3) 0.4390(2)
H28A H 0.24510 -0.52420 0.43240
C35A C 0.0664(4) -0.4581(4) 0.3981(2)
H29A H 0.07550 -0.51700 0.36380
C36A C -0.0467(4) -0.3682(4) 0.4078(3)
H30A H -0.11460 -0.36590 0.38020
C37A C -0.0606(4) -0.2820(4) 0.4575(3)
H31A H -0.13830 -0.22100 0.46430
C38A C 0.0401(3) -0.2842(3) 0.4983(3)
H32A H 0.02990 -0.22440 0.53190
C39A C 0.2591(3) -0.2454(2) 0.57255(18)
C40A C 0.2868(3) -0.2193(2) 0.6523(2)
H33A H 0.30940 -0.27370 0.69800
C41A C 0.2811(3) -0.1140(3) 0.6645(2)
H34A H 0.29820 -0.09790 0.71860
C42A C 0.2506(4) -0.0333(3) 0.5978(3)
H35A H 0.24860 0.03710 0.60580
C43A C 0.2228(4) -0.0570(3) 0.5188(3)
H36A H 0.20120 -0.00200 0.47350
C44A C 0.2264(3) -0.1621(3) 0.5056(2)
H37A H 0.20700 -0.17680 0.45180
H38A H 0.622(4) -0.732(4) 0.628(3)
O1A O 0.6887(9) -0.2946(6) -0.2760(5)
C45A C 0.5725(5) -0.2670(5) -0.2409(8)
H39A H 0.55180 -0.21030 -0.19840
H40A H 0.51640 -0.23850 -0.28670
H41A H 0.56350 -0.33180 -0.21160
H42A H 0.742(8) -0.385(7) -0.285(5)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Ru1 P1 2.406 1_555 1_555
S1 C4 1.630 1_555 1_555
P1 C5 1.833 1_555 1_555
N1 Ru1 2.081 1_555 1_555
N2 N1 1.331 1_555 1_555
N3 Ru1 2.040 1_555 1_555
C1 N1 1.349 1_555 1_555
H1 C1 0.931 1_555 1_555
C2 C1 1.346 1_555 1_555
C3 N2 1.398 1_555 1_555
C4 N3 1.157 1_555 1_555
C5 C6 1.383 1_555 1_555
C6 H2 0.930 1_555 1_555
C7 C6 1.379 1_555 1_555
H3 C7 0.931 1_555 1_555
C8 C7 1.379 1_555 1_555
H4 C8 0.930 1_555 1_555
C9 C8 1.380 1_555 1_555
H5 C9 0.930 1_555 1_555
C10 C5 1.391 1_555 1_555
H6 C10 0.930 1_555 1_555
C11 P1 1.836 1_555 1_555
C12 C11 1.386 1_555 1_555
H7 C12 0.930 1_555 1_555
C13 C12 1.392 1_555 1_555
H8 C13 0.930 1_555 1_555
C14 C13 1.374 1_555 1_555
H9 C14 0.930 1_555 1_555
C15 C14 1.374 1_555 1_555
H10 C15 0.930 1_555 1_555
C16 C11 1.393 1_555 1_555
H11 C16 0.930 1_555 1_555
C17 P1 1.841 1_555 1_555
C18 C17 1.385 1_555 1_555
H12 C18 0.930 1_555 1_555
C19 C18 1.384 1_555 1_555
H13 C19 0.930 1_555 1_555
C20 C19 1.376 1_555 1_555
H14 C20 0.931 1_555 1_555
C21 C20 1.371 1_555 1_555
H15 C21 0.929 1_555 1_555
C22 C17 1.393 1_555 1_555
H16 C22 0.930 1_555 1_555
H17 N2 1.182 1_555 1_555
H18 C3 0.857 1_555 1_555
H19 C2 0.884 1_555 1_555
Ru2 P2 2.407 1_555 1_555
S2 C26 1.637 1_555 1_555
P2 C27 1.842 1_555 1_555
N4 Ru2 2.092 1_555 1_555
N5 N4 1.336 1_555 1_555
N6 Ru2 2.040 1_555 1_555
C23 N4 1.343 1_555 1_555
H20 C23 0.931 1_555 1_555
C24 C23 1.339 1_555 1_555
H21 C24 0.930 1_555 1_555
C25 N5 1.411 1_555 1_555
H22 C25 0.930 1_555 1_555
C26 N6 1.157 1_555 1_555
C27 C28 1.383 1_555 1_555
C28 H23 0.930 1_555 1_555
C29 C28 1.377 1_555 1_555
H24 C29 0.930 1_555 1_555
C30 C29 1.375 1_555 1_555
H25 C30 0.930 1_555 1_555
C31 C30 1.360 1_555 1_555
H26 C31 0.930 1_555 1_555
C32 C27 1.386 1_555 1_555
H27 C32 0.930 1_555 1_555
C33 P2 1.842 1_555 1_555
C34 C33 1.380 1_555 1_555
H28 C34 0.930 1_555 1_555
C35 C34 1.386 1_555 1_555
H29 C35 0.930 1_555 1_555
C36 C35 1.360 1_555 1_555
H30 C36 0.930 1_555 1_555
C37 C36 1.354 1_555 1_555
H31 C37 0.930 1_555 1_555
C38 C33 1.383 1_555 1_555
H32 C38 0.930 1_555 1_555
C39 P2 1.827 1_555 1_555
C40 C39 1.396 1_555 1_555
H33 C40 0.930 1_555 1_555
C41 C40 1.379 1_555 1_555
H34 C41 0.930 1_555 1_555
C42 C41 1.366 1_555 1_555
H35 C42 0.930 1_555 1_555
C43 C42 1.373 1_555 1_555
H36 C43 0.929 1_555 1_555
C44 C39 1.390 1_555 1_555
H37 C44 0.930 1_555 1_555
H38 N5 1.231 1_555 1_555
O1 C45 1.300 1_555 1_555
C45 H39 0.960 1_555 1_555
H40 C45 0.960 1_555 1_555
H41 C45 0.960 1_555 1_555
H42 O1 1.099 1_555 1_555
S1A C4A 1.630 1_555 1_555
P1A Ru1 2.406 1_555 1_555
N1A Ru1 2.081 1_555 1_555
N2A N1A 1.331 1_555 1_555
N3A Ru1 2.040 1_555 1_555
C1A N1A 1.349 1_555 1_555
H1A C1A 0.931 1_555 1_555
C2A C1A 1.346 1_555 1_555
C3A N2A 1.398 1_555 1_555
C4A N3A 1.157 1_555 1_555
C5A P1A 1.833 1_555 1_555
C6A C5A 1.383 1_555 1_555
H2A C6A 0.930 1_555 1_555
C7A C6A 1.379 1_555 1_555
H3A C7A 0.931 1_555 1_555
C8A C7A 1.379 1_555 1_555
H4A C8A 0.930 1_555 1_555
C9A C8A 1.380 1_555 1_555
H5A C9A 0.930 1_555 1_555
C10A C5A 1.391 1_555 1_555
H6A C10A 0.930 1_555 1_555
C11A P1A 1.836 1_555 1_555
C12A C11A 1.386 1_555 1_555
H7A C12A 0.930 1_555 1_555
C13A C12A 1.392 1_555 1_555
H8A C13A 0.930 1_555 1_555
C14A C13A 1.374 1_555 1_555
H9A C14A 0.930 1_555 1_555
C15A C14A 1.374 1_555 1_555
H10A C15A 0.930 1_555 1_555
C16A C11A 1.393 1_555 1_555
H11A C16A 0.930 1_555 1_555
C17A P1A 1.841 1_555 1_555
C18A C17A 1.385 1_555 1_555
H12A C18A 0.930 1_555 1_555
C19A C18A 1.384 1_555 1_555
H13A C19A 0.930 1_555 1_555
C20A C19A 1.376 1_555 1_555
H14A C20A 0.931 1_555 1_555
C21A C20A 1.371 1_555 1_555
H15A C21A 0.929 1_555 1_555
C22A C17A 1.393 1_555 1_555
H16A C22A 0.930 1_555 1_555
H17A N2A 1.182 1_555 1_555
H18A C3A 0.857 1_555 1_555
H19A C2A 0.884 1_555 1_555
S2A C26A 1.637 1_555 1_555
P2A Ru2 2.407 1_555 1_555
N4A Ru2 2.092 1_555 1_555
N5A N4A 1.336 1_555 1_555
N6A Ru2 2.040 1_555 1_555
C23A N4A 1.343 1_555 1_555
H20A C23A 0.931 1_555 1_555
C24A C23A 1.339 1_555 1_555
H21A C24A 0.930 1_555 1_555
C25A N5A 1.411 1_555 1_555
H22A C25A 0.930 1_555 1_555
C26A N6A 1.157 1_555 1_555
C27A P2A 1.842 1_555 1_555
C28A C27A 1.383 1_555 1_555
H23A C28A 0.930 1_555 1_555
C29A C28A 1.377 1_555 1_555
H24A C29A 0.930 1_555 1_555
C30A C29A 1.375 1_555 1_555
H25A C30A 0.930 1_555 1_555
C31A C30A 1.360 1_555 1_555
H26A C31A 0.930 1_555 1_555
C32A C27A 1.386 1_555 1_555
H27A C32A 0.930 1_555 1_555
C33A P2A 1.842 1_555 1_555
C34A C33A 1.380 1_555 1_555
H28A C34A 0.930 1_555 1_555
C35A C34A 1.386 1_555 1_555
H29A C35A 0.930 1_555 1_555
C36A C35A 1.360 1_555 1_555
H30A C36A 0.930 1_555 1_555
C37A C36A 1.354 1_555 1_555
H31A C37A 0.930 1_555 1_555
C38A C33A 1.383 1_555 1_555
H32A C38A 0.930 1_555 1_555
C39A P2A 1.827 1_555 1_555
C40A C39A 1.396 1_555 1_555
H33A C40A 0.930 1_555 1_555
C41A C40A 1.379 1_555 1_555
H34A C41A 0.930 1_555 1_555
C42A C41A 1.366 1_555 1_555
H35A C42A 0.930 1_555 1_555
C43A C42A 1.373 1_555 1_555
H36A C43A 0.929 1_555 1_555
C44A C39A 1.390 1_555 1_555
H37A C44A 0.930 1_555 1_555
H38A N5A 1.231 1_555 1_555
O1A C45A 1.300 1_555 1_555
C45A H39A 0.960 1_555 1_555
H40A C45A 0.960 1_555 1_555
H41A C45A 0.960 1_555 1_555
H42A O1A 1.099 1_555 1_555
C2 C3 1.350 1_555 1_555
C9 C10 1.386 1_555 1_555
C15 C16 1.377 1_555 1_555
C21 C22 1.385 1_555 1_555
C24 C25 1.331 1_555 1_555
C31 C32 1.379 1_555 1_555
C37 C38 1.383 1_555 1_555
C43 C44 1.389 1_555 1_555
C2A C3A 1.350 1_555 1_555
C9A C10A 1.386 1_555 1_555
C15A C16A 1.377 1_555 1_555
C21A C22A 1.385 1_555 1_555
C24A C25A 1.331 1_555 1_555
C31A C32A 1.379 1_555 1_555
C37A C38A 1.383 1_555 1_555
C43A C44A 1.389 1_555 1_555
#END

data_CSD_CIF_TUXGEY
_audit_creation_date 2003-06-05
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD TUXGEY
_database_code_depnum_ccdc_archive 'CCDC 197074'
_chemical_formula_sum 'C43 H52 N4 Pt1'
_chemical_formula_moiety
;
C16 H36 N1 1+,C27 H16 N3 Pt1 1-
;
_journal_coden_Cambridge 222
_journal_year 2003
_journal_page_first 822
_journal_name_full 'Dalton Trans. '
loop_
_publ_author_name
"S.Fernandez"
"J.Fornies"
"B.Gil"
"J.Gomez"
"E.Lalinde"
_chemical_name_systematic
;
Tetrabutylammonium 
(benzo(h)quinolinato)-bis(2-(2-pyridyl)ethynyl)-platinum(ii)
;
_cell_volume   7799.624
_exptl_crystal_colour 'yellow'
_exptl_crystal_density_diffrn 1.394
_exptl_crystal_description 'block'
_diffrn_ambient_temperature 293
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.0417
_refine_ls_wR_factor_gt 0.0417
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 21/n'
_symmetry_Int_Tables_number 14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2+x,1/2-y,1/2+z
3 -x,-y,-z
4 -1/2-x,-1/2+y,-1/2-z
_cell_length_a 19.3798(2)
_cell_length_b 16.8231(2)
_cell_length_c 25.2980(4)
_cell_angle_alpha 90
_cell_angle_beta 108.9762(5)
_cell_angle_gamma 90
_cell_formula_units_Z 8
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
N 0.68
Pt 1.50
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Pt1 Pt 0.135822(9) 0.214428(10) -0.248951(8)
Pt2 Pt -0.370528(9) 0.074208(11) -0.281978(8)
N1 N 0.2428(4) 0.3578(4) -0.3977(3)
N2 N 0.3521(5) 0.2508(5) -0.0557(3)
N3 N 0.0986(2) 0.1676(2) -0.18729(19)
N4 N -0.1948(4) -0.1137(4) -0.3512(3)
N5 N -0.1638(3) -0.0032(3) -0.08790(19)
N6 N -0.4435(2) 0.1290(2) -0.24982(19)
N7 N 0.2742(2) 0.1967(2) 0.19442(19)
N8 N 0.2712(2) -0.0040(2) -0.26295(17)
C1 C 0.1608(2) 0.2578(3) -0.3130(2)
C2 C 0.1709(3) 0.2841(3) -0.3542(2)
C3 C 0.1788(3) 0.3177(3) -0.4037(3)
C4 C 0.1264(4) 0.3122(5) -0.4517(3)
H1 H 0.08390 0.28450 -0.45420
C5 C 0.1342(9) 0.3471(8) -0.4977(4)
H2 H 0.09490 0.34540 -0.53070
C6 C 0.1923(11) 0.3823(10) -0.4982(7)
H3 H 0.19700 0.40190 -0.53130
C7 C 0.2480(8) 0.3903(7) -0.4476(8)
H4 H 0.29000 0.41780 -0.44660
C8 C 0.2302(3) 0.2473(3) -0.1931(2)
C9 C 0.2847(3) 0.2639(3) -0.1556(2)
C10 C 0.3496(3) 0.2787(3) -0.1092(2)
C11 C 0.4036(3) 0.3158(4) -0.1163(2)
H5 H 0.40060 0.33400 -0.15160
C12 C 0.4634(4) 0.3284(6) -0.0737(4)
H6 H 0.50160 0.35590 -0.08000
C13 C 0.4716(7) 0.3033(8) -0.0217(6)
H7 H 0.51450 0.31400 0.00730
C14 C 0.4189(10) 0.2636(7) -0.0121(4)
H8 H 0.42530 0.24360 0.02350
C15 C 0.1310(3) 0.1666(4) -0.1309(2)
H9 H 0.17670 0.18980 -0.11540
C16 C 0.0975(4) 0.1320(4) -0.0961(3)
H10 H 0.12150 0.13020 -0.05780
C17 C 0.0297(4) 0.1005(4) -0.1176(3)
H11 H 0.00680 0.07980 -0.09350
C18 C -0.0057(3) 0.0987(3) -0.1743(3)
C19 C 0.0291(3) 0.1346(3) -0.2086(2)
C20 C -0.0020(2) 0.1355(3) -0.2676(2)
C21 C -0.0715(3) 0.0983(3) -0.2923(3)
C22 C -0.0984(3) 0.0965(4) -0.3507(3)
H12 H -0.14300 0.07220 -0.36880
C23 C -0.0599(3) 0.1299(4) -0.3814(3)
H13 H -0.07860 0.12840 -0.42030
C24 C 0.0077(3) 0.1666(3) -0.3552(2)
H14 H 0.03300 0.18900 -0.37710
C25 C 0.0373(2) 0.1704(3) -0.2982(2)
C26 C -0.1073(3) 0.0648(3) -0.2559(4)
H15 H -0.15320 0.04200 -0.27140
C27 C -0.0766(3) 0.0657(3) -0.2007(4)
H16 H -0.10190 0.04420 -0.17860
C28 C -0.3103(2) 0.0209(3) -0.3211(2)
C29 C -0.2800(3) -0.0144(3) -0.3475(2)
C30 C -0.2453(3) -0.0613(4) -0.3797(3)
C31 C -0.2644(3) -0.0495(6) -0.4358(3)
H17 H -0.29800 -0.01090 -0.45410
C32 C -0.2314(6) -0.0973(11) -0.4635(5)
H18 H -0.24380 -0.09100 -0.50200
C33 C -0.1822(8) -0.1529(11) -0.4387(9)
H19 H -0.16150 -0.18630 -0.45880
C34 C -0.1647(7) -0.1573(7) -0.3832(8)
H20 H -0.12860 -0.19350 -0.36480
C35 C -0.2936(3) 0.0690(3) -0.2083(2)
C36 C -0.2479(3) 0.0666(3) -0.1625(2)
C37 C -0.1945(3) 0.0666(4) -0.1077(2)
C38 C -0.1751(3) 0.1355(4) -0.0773(3)
H21 H -0.19740 0.18320 -0.09210
C39 C -0.1227(4) 0.1342(6) -0.0250(3)
H22 H -0.10950 0.18050 -0.00400
C40 C -0.0912(4) 0.0644(6) -0.0052(3)
H23 H -0.05530 0.06150 0.02970
C41 C -0.1124(4) -0.0011(5) -0.0364(3)
H24 H -0.09010 -0.04880 -0.02160
C42 C -0.4370(3) 0.1483(3) -0.1963(2)
H25 H -0.39430 0.13540 -0.16780
C43 C -0.4928(3) 0.1870(3) -0.1830(3)
H26 H -0.48670 0.19840 -0.14570
C44 C -0.5556(3) 0.2085(3) -0.2226(3)
H27 H -0.59190 0.23510 -0.21300
C45 C -0.5653(3) 0.1899(3) -0.2787(3)
C46 C -0.5085(2) 0.1501(3) -0.2905(2)
C47 C -0.5143(2) 0.1297(3) -0.3467(2)
C48 C -0.5782(3) 0.1502(3) -0.3908(3)
C49 C -0.5806(3) 0.1292(4) -0.4445(3)
H28 H -0.62130 0.14220 -0.47480
C50 C -0.5238(4) 0.0896(4) -0.4533(3)
H29 H -0.52590 0.07600 -0.48940
C51 C -0.4624(3) 0.0693(3) -0.4079(2)
H30 H -0.42470 0.04130 -0.41470
C52 C -0.4558(2) 0.0892(2) -0.35456(19)
C53 C -0.6349(3) 0.1915(3) -0.3765(3)
H31 H -0.67710 0.20560 -0.40510
C54 C -0.6296(3) 0.2102(3) -0.3245(3)
H32 H -0.66790 0.23670 -0.31740
C55 C 0.3191(3) 0.1331(3) 0.1787(3)
H33 H 0.33120 0.09280 0.20770
H34 H 0.28910 0.10810 0.14440
C56 C 0.3891(3) 0.1605(4) 0.1703(3)
H35 H 0.37810 0.20150 0.14180
H36 H 0.42090 0.18340 0.20480
C57 C 0.4276(5) 0.0927(5) 0.1530(4)
H37 H 0.47570 0.11110 0.15450
H38 H 0.43460 0.05080 0.18050
C58 C 0.3944(7) 0.0601(8) 0.1010(6)
H39 H 0.35010 0.03420 0.10050
H40 H 0.42660 0.02210 0.09300
H41 H 0.38350 0.10140 0.07330
C59 C 0.3178(3) 0.2380(3) 0.2481(3)
H42 H 0.28710 0.27820 0.25660
H43 H 0.35860 0.26520 0.24180
C60 C 0.3471(4) 0.1844(4) 0.2985(3)
H44 H 0.30740 0.16960 0.31200
H45 H 0.36600 0.13620 0.28740
C61 C 0.4056(4) 0.2224(4) 0.3446(3)
H46 H 0.38890 0.27430 0.35210
H47 H 0.44780 0.23050 0.33270
C62 C 0.4284(4) 0.1750(5) 0.3979(3)
H48 H 0.38710 0.16700 0.41030
H49 H 0.46570 0.20340 0.42610
H50 H 0.44710 0.12450 0.39140
C63 C 0.2081(3) 0.1537(3) 0.2011(2)
H51 H 0.18280 0.12670 0.16630
H52 H 0.22540 0.11330 0.22980
C64 C 0.1538(3) 0.2058(3) 0.2165(3)
H53 H 0.14390 0.25300 0.19320
H54 H 0.17440 0.22260 0.25520
C65 C 0.0831(3) 0.1608(4) 0.2086(3)
H55 H 0.09480 0.10970 0.22710
H56 H 0.05420 0.19010 0.22700
C66 C 0.0374(4) 0.1472(5) 0.1486(3)
H57 H 0.02720 0.19720 0.12940
H58 H -0.00760 0.12200 0.14710
H59 H 0.06350 0.11360 0.13090
C67 C 0.2507(4) 0.2608(3) 0.1503(3)
H60 H 0.22550 0.30210 0.16360
H61 H 0.29400 0.28450 0.14560
C68 C 0.2021(5) 0.2334(5) 0.0945(3)
H62 H 0.15770 0.21080 0.09800
H63 H 0.22650 0.19260 0.08010
C69 C 0.1829(7) 0.3060(8) 0.0533(5)
H64 H 0.13240 0.31920 0.04810
H65 H 0.21190 0.35020 0.07330
C70 C 0.188(2) 0.3066(14) 0.0150(8)
C71 C 0.3246(3) -0.0599(3) -0.2761(2)
H66 H 0.29820 -0.09180 -0.30830
H67 H 0.34380 -0.09590 -0.24470
C72 C 0.3885(3) -0.0206(3) -0.2880(3)
H68 H 0.42150 0.00200 -0.25390
H69 H 0.37090 0.02210 -0.31480
C73 C 0.4293(3) -0.0818(4) -0.3116(3)
H70 H 0.47670 -0.06010 -0.30920
H71 H 0.43760 -0.12900 -0.28840
C74 C 0.3912(4) -0.1048(5) -0.3696(4)
H72 H 0.34300 -0.12310 -0.37300
H73 H 0.41770 -0.14670 -0.38020
H74 H 0.38800 -0.05980 -0.39360
C75 C 0.3093(3) 0.0507(3) -0.2150(2)
H75 H 0.27300 0.08470 -0.20780
H76 H 0.34230 0.08460 -0.22660
C76 C 0.3526(4) 0.0099(4) -0.1606(3)
H77 H 0.32080 -0.02650 -0.14970
H78 H 0.39160 -0.02100 -0.16670
C77 C 0.3839(5) 0.0664(5) -0.1151(3)
H79 H 0.41490 0.10270 -0.12700
H80 H 0.34420 0.09750 -0.11030
C78 C 0.4261(5) 0.0351(6) -0.0611(4)
H81 H 0.39390 0.01060 -0.04400
H82 H 0.45220 0.07760 -0.03780
H83 H 0.46010 -0.00360 -0.06570
C79 C 0.2154(3) -0.0564(3) -0.2483(2)
H84 H 0.18860 -0.08670 -0.28110
H85 H 0.24160 -0.09390 -0.21970
C80 C 0.1615(3) -0.0121(3) -0.2277(3)
H86 H 0.14430 0.03420 -0.25110
H87 H 0.18600 0.00630 -0.18990
C81 C 0.0962(4) -0.0627(4) -0.2281(4)
H88 H 0.11320 -0.11430 -0.21210
H89 H 0.07130 -0.03750 -0.20490
C82 C 0.0429(4) -0.0737(5) -0.2865(5)
H90 H 0.02780 -0.02260 -0.30320
H91 H 0.00100 -0.10260 -0.28460
H92 H 0.06600 -0.10280 -0.30870
C83 C 0.2335(3) 0.0497(3) -0.3118(2)
H93 H 0.20150 0.08540 -0.30060
H94 H 0.27020 0.08190 -0.32000
C84 C 0.1894(3) 0.0081(4) -0.3644(3)
H95 H 0.22050 -0.02980 -0.37490
H96 H 0.15050 -0.02140 -0.35720
C85 C 0.1573(4) 0.0627(4) -0.4118(3)
H97 H 0.19640 0.08910 -0.42110
H98 H 0.12940 0.10330 -0.40040
C86 C 0.1076(5) 0.0205(6) -0.4638(4)
H99 H 0.13470 -0.02030 -0.47490
H100 H 0.08980 0.05820 -0.49360
H101 H 0.06720 -0.00300 -0.45550
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Pt1 N3 2.075 1_555 1_555
Pt2 N6 2.064 1_555 1_555
N1 C3 1.376 1_555 1_555
N2 C10 1.418 1_555 1_555
N3 C15 1.359 1_555 1_555
N4 C30 1.340 1_555 1_555
N5 C37 1.338 1_555 1_555
N6 C42 1.358 1_555 1_555
N7 C55 1.512 1_555 1_555
N8 C71 1.513 1_555 1_555
C1 Pt1 1.975 1_555 1_555
C2 C1 1.205 1_555 1_555
C3 C2 1.427 1_555 1_555
C4 C3 1.309 1_555 1_555
H1 C4 0.930 1_555 1_555
C5 C4 1.355 1_555 1_555
H2 C5 0.930 1_555 1_555
C6 C5 1.276 1_555 1_555
H3 C6 0.932 1_555 1_555
C7 N1 1.409 1_555 1_555
H4 C7 0.929 1_555 1_555
C8 Pt1 1.992 1_555 1_555
C9 C8 1.201 1_555 1_555
C10 C9 1.436 1_555 1_555
C11 C10 1.280 1_555 1_555
H5 C11 0.928 1_555 1_555
C12 C11 1.318 1_555 1_555
H6 C12 0.930 1_555 1_555
C13 C12 1.341 1_555 1_555
H7 C13 0.930 1_555 1_555
C14 N2 1.418 1_555 1_555
H8 C14 0.931 1_555 1_555
C15 H9 0.930 1_555 1_555
C16 C15 1.381 1_555 1_555
H10 C16 0.929 1_555 1_555
C17 C16 1.356 1_555 1_555
H11 C17 0.931 1_555 1_555
C18 C17 1.374 1_555 1_555
C19 N3 1.393 1_555 1_555
C20 C19 1.416 1_555 1_555
C21 C20 1.431 1_555 1_555
C22 C21 1.398 1_555 1_555
H12 C22 0.931 1_555 1_555
C23 C22 1.361 1_555 1_555
H13 C23 0.932 1_555 1_555
C24 C23 1.404 1_555 1_555
H14 C24 0.931 1_555 1_555
C25 Pt1 2.049 1_555 1_555
C26 C21 1.436 1_555 1_555
H15 C26 0.930 1_555 1_555
C27 C18 1.430 1_555 1_555
H16 C27 0.928 1_555 1_555
C28 Pt2 1.974 1_555 1_555
C29 C28 1.183 1_555 1_555
C30 C29 1.447 1_555 1_555
C31 C30 1.360 1_555 1_555
H17 C31 0.929 1_555 1_555
C32 C31 1.356 1_555 1_555
H18 C32 0.930 1_555 1_555
C33 C32 1.337 1_555 1_555
H19 C33 0.932 1_555 1_555
C34 N4 1.357 1_555 1_555
H20 C34 0.930 1_555 1_555
C35 Pt2 1.974 1_555 1_555
C36 C35 1.209 1_555 1_555
C37 C36 1.435 1_555 1_555
C38 C37 1.374 1_555 1_555
H21 C38 0.930 1_555 1_555
C39 C38 1.381 1_555 1_555
H22 C39 0.931 1_555 1_555
C40 C39 1.343 1_555 1_555
H23 C40 0.931 1_555 1_555
C41 N5 1.359 1_555 1_555
H24 C41 0.930 1_555 1_555
C42 H25 0.929 1_555 1_555
C43 C42 1.394 1_555 1_555
H26 C43 0.932 1_555 1_555
C44 C43 1.350 1_555 1_555
H27 C44 0.930 1_555 1_555
C45 C44 1.405 1_555 1_555
C46 N6 1.389 1_555 1_555
C47 C46 1.431 1_555 1_555
C48 C47 1.414 1_555 1_555
C49 C48 1.390 1_555 1_555
H28 C49 0.930 1_555 1_555
C50 C49 1.365 1_555 1_555
H29 C50 0.929 1_555 1_555
C51 C50 1.401 1_555 1_555
H30 C51 0.931 1_555 1_555
C52 Pt2 2.048 1_555 1_555
C53 C48 1.442 1_555 1_555
H31 C53 0.929 1_555 1_555
C54 C45 1.440 1_555 1_555
H32 C54 0.932 1_555 1_555
C55 H33 0.970 1_555 1_555
H34 C55 0.969 1_555 1_555
C56 C55 1.512 1_555 1_555
H35 C56 0.970 1_555 1_555
H36 C56 0.970 1_555 1_555
C57 C56 1.504 1_555 1_555
H37 C57 0.971 1_555 1_555
H38 C57 0.968 1_555 1_555
C58 C57 1.377 1_555 1_555
H39 C58 0.959 1_555 1_555
H40 C58 0.960 1_555 1_555
H41 C58 0.960 1_555 1_555
C59 N7 1.515 1_555 1_555
H42 C59 0.970 1_555 1_555
H43 C59 0.971 1_555 1_555
C60 C59 1.513 1_555 1_555
H44 C60 0.970 1_555 1_555
H45 C60 0.968 1_555 1_555
C61 C60 1.481 1_555 1_555
H46 C61 0.971 1_555 1_555
H47 C61 0.969 1_555 1_555
C62 C61 1.504 1_555 1_555
H48 C62 0.959 1_555 1_555
H49 C62 0.961 1_555 1_555
H50 C62 0.959 1_555 1_555
C63 N7 1.528 1_555 1_555
H51 C63 0.970 1_555 1_555
H52 C63 0.971 1_555 1_555
C64 C63 1.515 1_555 1_555
H53 C64 0.970 1_555 1_555
H54 C64 0.971 1_555 1_555
C65 C64 1.521 1_555 1_555
H55 C65 0.970 1_555 1_555
H56 C65 0.971 1_555 1_555
C66 C65 1.505 1_555 1_555
H57 C66 0.959 1_555 1_555
H58 C66 0.959 1_555 1_555
H59 C66 0.961 1_555 1_555
C67 N7 1.512 1_555 1_555
H60 C67 0.970 1_555 1_555
H61 C67 0.971 1_555 1_555
C68 C67 1.493 1_555 1_555
H62 C68 0.971 1_555 1_555
H63 C68 0.969 1_555 1_555
C69 C68 1.570 1_555 1_555
H64 C69 0.970 1_555 1_555
H65 C69 0.969 1_555 1_555
C70 C69 1.005 1_555 1_555
C71 H66 0.971 1_555 1_555
H67 C71 0.972 1_555 1_555
C72 C71 1.518 1_555 1_555
H68 C72 0.969 1_555 1_555
H69 C72 0.970 1_555 1_555
C73 C72 1.533 1_555 1_555
H70 C73 0.972 1_555 1_555
H71 C73 0.969 1_555 1_555
C74 C73 1.464 1_555 1_555
H72 C74 0.960 1_555 1_555
H73 C74 0.960 1_555 1_555
H74 C74 0.960 1_555 1_555
C75 N8 1.510 1_555 1_555
H75 C75 0.969 1_555 1_555
H76 C75 0.971 1_555 1_555
C76 C75 1.523 1_555 1_555
H77 C76 0.970 1_555 1_555
H78 C76 0.970 1_555 1_555
C77 C76 1.464 1_555 1_555
H79 C77 0.971 1_555 1_555
H80 C77 0.970 1_555 1_555
C78 C77 1.444 1_555 1_555
H81 C78 0.960 1_555 1_555
H82 C78 0.959 1_555 1_555
H83 C78 0.960 1_555 1_555
C79 N8 1.531 1_555 1_555
H84 C79 0.968 1_555 1_555
H85 C79 0.970 1_555 1_555
C80 C79 1.507 1_555 1_555
H86 C80 0.969 1_555 1_555
H87 C80 0.970 1_555 1_555
C81 C80 1.522 1_555 1_555
H88 C81 0.969 1_555 1_555
H89 C81 0.970 1_555 1_555
C82 C81 1.514 1_555 1_555
H90 C82 0.961 1_555 1_555
H91 C82 0.961 1_555 1_555
H92 C82 0.959 1_555 1_555
C83 N8 1.513 1_555 1_555
H93 C83 0.969 1_555 1_555
H94 C83 0.969 1_555 1_555
C84 C83 1.500 1_555 1_555
H95 C84 0.972 1_555 1_555
H96 C84 0.968 1_555 1_555
C85 C84 1.478 1_555 1_555
H97 C85 0.971 1_555 1_555
H98 C85 0.971 1_555 1_555
C86 C85 1.529 1_555 1_555
H99 C86 0.960 1_555 1_555
H100 C86 0.959 1_555 1_555
H101 C86 0.959 1_555 1_555
C6 C7 1.387 1_555 1_555
C13 C14 1.307 1_555 1_555
C18 C19 1.398 1_555 1_555
C20 C25 1.381 1_555 1_555
C24 C25 1.369 1_555 1_555
C26 C27 1.328 1_555 1_555
C33 C34 1.335 1_555 1_555
C40 C41 1.340 1_555 1_555
C45 C46 1.401 1_555 1_555
C47 C52 1.391 1_555 1_555
C51 C52 1.355 1_555 1_555
C53 C54 1.324 1_555 1_555
#END

data_CSD_CIF_TUYXAO
_audit_creation_date 2015-10-02
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD TUYXAO
_database_code_depnum_ccdc_archive 'CCDC 1419375'
_chemical_formula_sum 'C27 H27.5 Ag2 B2 F8 N10.5'
_chemical_formula_moiety
;
C26 H26 Ag2 N10 2+,0.5(C2 H3 N1),2(B1 F4 1-)
;
_journal_coden_Cambridge 1290
_journal_year 2016
_journal_page_first 2615
_journal_name_full 'Eur.J.Inorg.Chem. '
loop_
_publ_author_name
"J.R.Gardinier"
"J.S.Hewage"
"J.Hoffman"
"S.V.Lindeman"
"D.E.Williams"
"N.B.Shustova"
_chemical_name_systematic
;
bis(μ-4-(di(1H-pyrazol-1-yl)methyl)aniline)-di-silver bis(tetrafluoroborate) 
acetonitrile solvate
;
_cell_volume   3223.590
_exptl_crystal_colour 'light yellow'
_exptl_crystal_density_diffrn 1.831
_exptl_crystal_description 'prism'
_diffrn_ambient_temperature 100
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.0454
_refine_ls_wR_factor_gt 0.0454
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 2/n'
_symmetry_Int_Tables_number 13
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2-x,y,1/2-z
3 -x,-y,-z
4 -1/2+x,-y,-1/2+z
_cell_length_a 13.3149(2)
_cell_length_b 15.9391(2)
_cell_length_c 16.1330(3)
_cell_angle_alpha 90
_cell_angle_beta 109.694(2)
_cell_angle_gamma 90
_cell_formula_units_Z 4
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
Ag 1.45
B 0.83
F 0.64
N 0.68
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Ag1 Ag 0.41629(2) 0.368889(15) 0.57478(2)
Ag2 Ag 0.54019(2) 0.144774(17) 0.91615(2)
N1 N 0.6174(2) 0.26455(15) 0.97860(17)
H1 H 0.59060 0.27970 1.02210
H2 H 0.68960 0.25600 1.00450
N2 N 0.3760(2) 0.24198(15) 0.52051(17)
H3 H 0.30340 0.23820 0.49300
H4 H 0.40790 0.23270 0.47890
N3 N 0.5661(2) 0.44915(16) 0.59914(18)
N4 N 0.58201(19) 0.51798(16) 0.65257(17)
N5 N 0.3521(2) 0.47112(16) 0.64052(18)
N6 N 0.4159(2) 0.53688(16) 0.67944(17)
N7 N 0.6640(2) 0.05259(18) 0.88112(18)
N8 N 0.6213(2) -0.01681(16) 0.83240(18)
N9 N 0.4335(2) 0.03329(16) 0.88853(17)
N10 N 0.44222(19) -0.02892(16) 0.83397(16)
C1 C 0.5997(2) 0.33137(19) 0.9159(2)
C2 C 0.6429(3) 0.3260(2) 0.8492(2)
H5 H 0.68680 0.27960 0.84700
C3 C 0.6226(3) 0.3881(2) 0.7855(2)
H6 H 0.65400 0.38450 0.74070
C4 C 0.5569(2) 0.45521(18) 0.7863(2)
C5 C 0.5153(2) 0.46081(19) 0.8544(2)
H7 H 0.47160 0.50720 0.85670
C6 C 0.5368(2) 0.39957(19) 0.9189(2)
H8 H 0.50830 0.40440 0.96530
C7 C 0.5308(2) 0.52620(19) 0.7189(2)
H9 H 0.55910 0.57890 0.75220
C8 C 0.6339(3) 0.4591(2) 0.5550(2)
H10 H 0.64030 0.42120 0.51170
C9 C 0.6942(3) 0.5322(2) 0.5804(2)
H11 H 0.74820 0.55240 0.55920
C10 C 0.6588(2) 0.5686(2) 0.6427(2)
H12 H 0.68350 0.61970 0.67300
C11 C 0.2530(3) 0.5015(2) 0.6178(2)
H13 H 0.19050 0.47010 0.58830
C12 C 0.2533(3) 0.5850(2) 0.6430(2)
H14 H 0.19310 0.62020 0.63460
C13 C 0.3585(3) 0.6059(2) 0.6825(2)
H15 H 0.38570 0.65880 0.70720
C14 C 0.4098(2) 0.17845(18) 0.5871(2)
C15 C 0.5157(2) 0.1534(2) 0.6186(2)
H16 H 0.56590 0.17830 0.59590
C16 C 0.5484(2) 0.0921(2) 0.6830(2)
H17 H 0.62090 0.07470 0.70380
C17 C 0.4761(2) 0.05574(18) 0.7174(2)
C18 C 0.3715(2) 0.0826(2) 0.6870(2)
H18 H 0.32140 0.05910 0.71070
C19 C 0.3386(2) 0.1437(2) 0.6222(2)
H19 H 0.26630 0.16170 0.60190
C20 C 0.5088(2) -0.01931(19) 0.7788(2)
H20 H 0.49790 -0.07050 0.74090
C21 C 0.7666(3) 0.0328(3) 0.9205(2)
H21 H 0.81770 0.06880 0.95980
C22 C 0.7893(3) -0.0472(3) 0.8966(3)
H22 H 0.85640 -0.07490 0.91530
C23 C 0.6950(3) -0.0774(2) 0.8408(3)
H23 H 0.68330 -0.13090 0.81310
C24 C 0.3661(2) 0.0036(2) 0.9262(2)
H24 H 0.34480 0.03320 0.96870
C25 C 0.3306(3) -0.0767(2) 0.8954(2)
H25 H 0.28160 -0.11070 0.91160
C26 C 0.3813(2) -0.0958(2) 0.8372(2)
H26 H 0.37500 -0.14660 0.80500
N11 N 0.3839(5) 0.2424(4) 0.8139(4)
C27 C 0.2011(12) 0.3037(8) 0.7179(11)
H27 H 0.19700 0.30540 0.65610
H28 H 0.19190 0.36050 0.73760
H29 H 0.14480 0.26710 0.72390
C28 C 0.3041(12) 0.2714(7) 0.7713(10)
F1 F 0.65554(18) 0.22113(16) 0.47307(16)
F2 F 0.5207(2) 0.13242(15) 0.41133(16)
F3 F 0.5966(2) 0.20184(13) 0.32591(16)
F4 F 0.4959(2) 0.27190(17) 0.39180(19)
B1 B 0.5666(3) 0.2066(3) 0.3996(3)
F5 F 0.51612(15) 0.30675(15) 1.11662(14)
F6 F 0.36511(19) 0.30473(16) 1.15259(17)
F7 F 0.3863(2) 0.21263(15) 1.05422(18)
F8 F 0.35974(19) 0.34838(18) 1.01738(18)
B2 B 0.4072(3) 0.2924(2) 1.0858(3)
N11A N 0.1161(5) 0.2424(4) 0.6861(4)
C27A C 0.2989(12) 0.3037(8) 0.7821(11)
H27A H 0.30300 0.30540 0.84390
H28A H 0.30810 0.36050 0.76240
H29A H 0.35520 0.26710 0.77610
C28A C 0.1959(12) 0.2714(7) 0.7287(10)
Ag1A Ag 0.08371(2) 0.368889(15) 0.92522(2)
Ag2A Ag -0.04019(2) 0.144774(17) 0.58385(2)
N1A N -0.1174(2) 0.26455(15) 0.52140(17)
H1A H -0.09060 0.27970 0.47790
H2A H -0.18960 0.25600 0.49550
N2A N 0.1240(2) 0.24198(15) 0.97949(17)
H3A H 0.19660 0.23820 1.00700
H4A H 0.09210 0.23270 1.02110
N3A N -0.0661(2) 0.44915(16) 0.90086(18)
N4A N -0.08201(19) 0.51798(16) 0.84743(17)
N5A N 0.1479(2) 0.47112(16) 0.85948(18)
N6A N 0.0841(2) 0.53688(16) 0.82056(17)
N7A N -0.1640(2) 0.05259(18) 0.61888(18)
N8A N -0.1213(2) -0.01681(16) 0.66760(18)
N9A N 0.0665(2) 0.03329(16) 0.61147(17)
N10A N 0.05778(19) -0.02892(16) 0.66603(16)
C1A C -0.0997(2) 0.33137(19) 0.5841(2)
C2A C -0.1429(3) 0.3260(2) 0.6508(2)
H5A H -0.18680 0.27960 0.65300
C3A C -0.1226(3) 0.3881(2) 0.7145(2)
H6A H -0.15400 0.38450 0.75930
C4A C -0.0569(2) 0.45521(18) 0.7137(2)
C5A C -0.0153(2) 0.46081(19) 0.6456(2)
H7A H 0.02840 0.50720 0.64330
C6A C -0.0368(2) 0.39957(19) 0.5811(2)
H8A H -0.00830 0.40440 0.53470
C7A C -0.0308(2) 0.52620(19) 0.7811(2)
H9A H -0.05910 0.57890 0.74780
C8A C -0.1339(3) 0.4591(2) 0.9450(2)
H10A H -0.14030 0.42120 0.98830
C9A C -0.1942(3) 0.5322(2) 0.9196(2)
H11A H -0.24820 0.55240 0.94080
C10A C -0.1588(2) 0.5686(2) 0.8573(2)
H12A H -0.18350 0.61970 0.82700
C11A C 0.2470(3) 0.5015(2) 0.8822(2)
H13A H 0.30950 0.47010 0.91170
C12A C 0.2467(3) 0.5850(2) 0.8570(2)
H14A H 0.30690 0.62020 0.86540
C13A C 0.1415(3) 0.6059(2) 0.8175(2)
H15A H 0.11430 0.65880 0.79280
C14A C 0.0902(2) 0.17845(18) 0.9129(2)
C15A C -0.0157(2) 0.1534(2) 0.8814(2)
H16A H -0.06590 0.17830 0.90410
C16A C -0.0484(2) 0.0921(2) 0.8170(2)
H17A H -0.12090 0.07470 0.79620
C17A C 0.0239(2) 0.05574(18) 0.7826(2)
C18A C 0.1285(2) 0.0826(2) 0.8130(2)
H18A H 0.17860 0.05910 0.78930
C19A C 0.1614(2) 0.1437(2) 0.8778(2)
H19A H 0.23370 0.16170 0.89810
C20A C -0.0088(2) -0.01931(19) 0.7212(2)
H20A H 0.00210 -0.07050 0.75910
C21A C -0.2666(3) 0.0328(3) 0.5795(2)
H21A H -0.31770 0.06880 0.54020
C22A C -0.2893(3) -0.0472(3) 0.6034(3)
H22A H -0.35640 -0.07490 0.58470
C23A C -0.1950(3) -0.0774(2) 0.6592(3)
H23A H -0.18330 -0.13090 0.68690
C24A C 0.1339(2) 0.0036(2) 0.5738(2)
H24A H 0.15520 0.03320 0.53130
C25A C 0.1694(3) -0.0767(2) 0.6046(2)
H25A H 0.21840 -0.11070 0.58840
C26A C 0.1187(2) -0.0958(2) 0.6628(2)
H26A H 0.12500 -0.14660 0.69500
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Ag1 N2 2.198 1_555 1_555
Ag2 N1 2.240 1_555 1_555
N1 H1 0.920 1_555 1_555
H2 N1 0.920 1_555 1_555
N2 H3 0.920 1_555 1_555
H4 N2 0.919 1_555 1_555
N3 Ag1 2.289 1_555 1_555
N4 N3 1.367 1_555 1_555
N5 Ag1 2.263 1_555 1_555
N6 N5 1.362 1_555 1_555
N7 Ag2 2.413 1_555 1_555
N8 N7 1.365 1_555 1_555
N9 Ag2 2.224 1_555 1_555
N10 N9 1.357 1_555 1_555
C1 N1 1.433 1_555 1_555
C2 C1 1.383 1_555 1_555
H5 C2 0.951 1_555 1_555
C3 C2 1.386 1_555 1_555
H6 C3 0.951 1_555 1_555
C4 C3 1.385 1_555 1_555
C5 C4 1.390 1_555 1_555
H7 C5 0.949 1_555 1_555
C6 C1 1.383 1_555 1_555
H8 C6 0.950 1_555 1_555
C7 N4 1.456 1_555 1_555
H9 C7 1.000 1_555 1_555
C8 N3 1.334 1_555 1_555
H10 C8 0.949 1_555 1_555
C9 C8 1.396 1_555 1_555
H11 C9 0.950 1_555 1_555
C10 N4 1.353 1_555 1_555
H12 C10 0.950 1_555 1_555
C11 N5 1.336 1_555 1_555
H13 C11 0.950 1_555 1_555
C12 C11 1.391 1_555 1_555
H14 C12 0.950 1_555 1_555
C13 N6 1.350 1_555 1_555
H15 C13 0.951 1_555 1_555
C14 N2 1.434 1_555 1_555
C15 C14 1.387 1_555 1_555
H16 C15 0.950 1_555 1_555
C16 C15 1.385 1_555 1_555
H17 C16 0.950 1_555 1_555
C17 C16 1.389 1_555 1_555
C18 C17 1.380 1_555 1_555
H18 C18 0.950 1_555 1_555
C19 C14 1.374 1_555 1_555
H19 C19 0.951 1_555 1_555
C20 N8 1.456 1_555 1_555
H20 C20 1.000 1_555 1_555
C21 N7 1.336 1_555 1_555
H21 C21 0.950 1_555 1_555
C22 C21 1.394 1_555 1_555
H22 C22 0.950 1_555 1_555
C23 N8 1.351 1_555 1_555
H23 C23 0.951 1_555 1_555
C24 N9 1.329 1_555 1_555
H24 C24 0.951 1_555 1_555
C25 C24 1.396 1_555 1_555
H25 C25 0.950 1_555 1_555
C26 N10 1.351 1_555 1_555
H26 C26 0.950 1_555 1_555
N11 C28 1.150 1_555 1_555
C27 H27 0.980 1_555 1_555
H28 C27 0.981 1_555 1_555
H29 C27 0.980 1_555 1_555
C28 C27 1.446 1_555 1_555
F1 B1 1.384 1_555 1_555
F2 B1 1.373 1_555 1_555
F3 B1 1.378 1_555 1_555
F4 B1 1.380 1_555 1_555
F5 B2 1.384 1_555 1_555
F6 B2 1.386 1_555 1_555
F7 B2 1.363 1_555 1_555
F8 B2 1.394 1_555 1_555
N11A C28A 1.150 1_555 1_555
C27A H27A 0.980 1_555 1_555
H28A C27A 0.981 1_555 1_555
H29A C27A 0.980 1_555 1_555
C28A C27A 1.446 1_555 1_555
Ag1A N2A 2.198 1_555 1_555
Ag2A N1A 2.240 1_555 1_555
N1A H1A 0.920 1_555 1_555
H2A N1A 0.920 1_555 1_555
N2A H3A 0.920 1_555 1_555
H4A N2A 0.919 1_555 1_555
N3A Ag1A 2.289 1_555 1_555
N4A N3A 1.367 1_555 1_555
N5A Ag1A 2.263 1_555 1_555
N6A N5A 1.362 1_555 1_555
N7A Ag2A 2.413 1_555 1_555
N8A N7A 1.365 1_555 1_555
N9A Ag2A 2.224 1_555 1_555
N10A N9A 1.357 1_555 1_555
C1A N1A 1.433 1_555 1_555
C2A C1A 1.383 1_555 1_555
H5A C2A 0.951 1_555 1_555
C3A C2A 1.386 1_555 1_555
H6A C3A 0.951 1_555 1_555
C4A C3A 1.385 1_555 1_555
C5A C4A 1.390 1_555 1_555
H7A C5A 0.949 1_555 1_555
C6A C1A 1.383 1_555 1_555
H8A C6A 0.950 1_555 1_555
C7A N4A 1.456 1_555 1_555
H9A C7A 1.000 1_555 1_555
C8A N3A 1.334 1_555 1_555
H10A C8A 0.949 1_555 1_555
C9A C8A 1.396 1_555 1_555
H11A C9A 0.950 1_555 1_555
C10A N4A 1.353 1_555 1_555
H12A C10A 0.950 1_555 1_555
C11A N5A 1.336 1_555 1_555
H13A C11A 0.950 1_555 1_555
C12A C11A 1.391 1_555 1_555
H14A C12A 0.950 1_555 1_555
C13A N6A 1.350 1_555 1_555
H15A C13A 0.951 1_555 1_555
C14A N2A 1.434 1_555 1_555
C15A C14A 1.387 1_555 1_555
H16A C15A 0.950 1_555 1_555
C16A C15A 1.385 1_555 1_555
H17A C16A 0.950 1_555 1_555
C17A C16A 1.389 1_555 1_555
C18A C17A 1.380 1_555 1_555
H18A C18A 0.950 1_555 1_555
C19A C14A 1.374 1_555 1_555
H19A C19A 0.951 1_555 1_555
C20A N8A 1.456 1_555 1_555
H20A C20A 1.000 1_555 1_555
C21A N7A 1.336 1_555 1_555
H21A C21A 0.950 1_555 1_555
C22A C21A 1.394 1_555 1_555
H22A C22A 0.950 1_555 1_555
C23A N8A 1.351 1_555 1_555
H23A C23A 0.951 1_555 1_555
C24A N9A 1.329 1_555 1_555
H24A C24A 0.951 1_555 1_555
C25A C24A 1.396 1_555 1_555
H25A C25A 0.950 1_555 1_555
C26A N10A 1.351 1_555 1_555
H26A C26A 0.950 1_555 1_555
N6 C7 1.455 1_555 1_555
N10 C20 1.461 1_555 1_555
C4 C7 1.526 1_555 1_555
C5 C6 1.384 1_555 1_555
C9 C10 1.374 1_555 1_555
C12 C13 1.370 1_555 1_555
C17 C20 1.520 1_555 1_555
C18 C19 1.387 1_555 1_555
C22 C23 1.363 1_555 1_555
C25 C26 1.363 1_555 1_555
N6A C7A 1.455 1_555 1_555
N10A C20A 1.461 1_555 1_555
C4A C7A 1.526 1_555 1_555
C5A C6A 1.384 1_555 1_555
C9A C10A 1.374 1_555 1_555
C12A C13A 1.370 1_555 1_555
C17A C20A 1.520 1_555 1_555
C18A C19A 1.387 1_555 1_555
C22A C23A 1.363 1_555 1_555
C25A C26A 1.363 1_555 1_555
#END

data_CSD_CIF_UZIWAC
_audit_creation_date 2011-11-16
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD UZIWAC
_database_code_depnum_ccdc_archive 'CCDC 847068'
_chemical_formula_sum 'C64 H72 N4 Ni1 O5 P4'
_chemical_formula_moiety
;
C60 H64 N4 Ni1 O4 P4,C4 H8 O1
;
_journal_coden_Cambridge 4
_journal_volume 133
_journal_year 2011
_journal_page_first 12767
_journal_name_full 'J.Am.Chem.Soc. '
loop_
_publ_author_name
"B.R.Galan"
"J.Schoffel"
"J.C.Linehan"
"C.Seu"
"A.M.Appel"
"J.A.S.Roberts"
"M.L.Helm"
"U.J.Kilgore"
"J.Y.Yang"
"D.L.DuBois"
"C.P.Kubiak"
_chemical_name_systematic
;
bis(1,5-bis(4-methoxyphenyl)-3,7-diphenyl-1,5,3,7-diazadiphosphocane)-nickel(0
) tetrahydrofuran solvate
;
_cell_volume   2889.412
_exptl_crystal_density_diffrn 1.333
_diffrn_ambient_temperature 253
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.0318
_refine_ls_wR_factor_gt 0.0318
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P n'
_symmetry_Int_Tables_number 7
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2+x,-y,1/2+z
_cell_length_a 10.01(1)
_cell_length_b 10.985(11)
_cell_length_c 26.28(3)
_cell_angle_alpha 90
_cell_angle_beta 90.870(12)
_cell_angle_gamma 90
_cell_formula_units_Z 2
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
N 0.68
Ni 1.24
O 0.68
P 1.05
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C 0.5463(3) 0.4271(2) -0.05201(11)
H1 H 0.51420 0.49190 -0.07410
H2 H 0.60550 0.46390 -0.02680
C2 C 0.6763(3) 0.2310(2) -0.05845(11)
H3 H 0.73620 0.25260 -0.03050
H4 H 0.72680 0.18420 -0.08280
C3 C 0.4251(3) 0.1391(2) -0.09142(11)
H5 H 0.46420 0.19110 -0.11710
H6 H 0.41810 0.05760 -0.10550
C4 C 0.2838(3) 0.3147(2) -0.07066(11)
H7 H 0.19290 0.33610 -0.06200
H8 H 0.30640 0.35800 -0.10150
C5 C 0.7380(3) 0.4105(2) -0.10454(11)
C6 C 0.8463(3) 0.4486(2) -0.07429(11)
H9 H 0.85010 0.42720 -0.04010
C7 C 0.9473(3) 0.5175(2) -0.09469(11)
H10 H 1.01870 0.54250 -0.07410
C8 C 0.9433(3) 0.5498(2) -0.14569(11)
C9 C 0.8383(3) 0.5106(3) -0.17682(11)
H11 H 0.83610 0.52990 -0.21130
C10 C 0.7353(3) 0.4414(3) -0.15523(12)
H12 H 0.66390 0.41600 -0.17570
C11 C 1.0453(4) 0.6563(3) -0.21448(13)
H13 H 1.04450 0.58540 -0.23580
H14 H 1.12290 0.70440 -0.22160
H15 H 0.96630 0.70360 -0.22110
C12 C 0.6078(3) -0.0197(2) -0.03873(10)
C13 C 0.7212(3) -0.0527(2) -0.06531(12)
H16 H 0.76910 0.00660 -0.08250
C14 C 0.7641(3) -0.1724(3) -0.06669(13)
H17 H 0.84120 -0.19260 -0.08410
C15 C 0.6923(3) -0.2624(3) -0.04217(12)
H18 H 0.72070 -0.34290 -0.04330
C16 C 0.5787(3) -0.2321(3) -0.01611(14)
H19 H 0.53040 -0.29190 0.00060
C17 C 0.5359(3) -0.1101(3) -0.01487(12)
H20 H 0.45820 -0.09000 0.00220
C18 C 0.1824(3) 0.1259(2) -0.10458(10)
C19 C 0.1803(3) -0.0018(2) -0.10792(11)
H21 H 0.24930 -0.04630 -0.09280
C20 C 0.0782(3) -0.0629(2) -0.13317(11)
H22 H 0.07980 -0.14740 -0.13530
C21 C -0.0268(3) 0.0021(3) -0.15544(11)
C22 C -0.0314(3) 0.1268(3) -0.14975(11)
H23 H -0.10400 0.17030 -0.16270
C23 C 0.0725(3) 0.1878(2) -0.12464(11)
H24 H 0.06810 0.27200 -0.12120
C24 C -0.2204(4) -0.0036(3) -0.20940(15)
H25 H -0.27750 0.03790 -0.18600
H26 H -0.27230 -0.06030 -0.22930
H27 H -0.17970 0.05460 -0.23160
C25 C 0.3273(2) 0.5124(2) -0.00186(10)
C26 C 0.2710(3) 0.5916(2) -0.03819(11)
H28 H 0.26650 0.56930 -0.07230
C27 C 0.2219(3) 0.7036(2) -0.02262(12)
H29 H 0.18240 0.75550 -0.04640
C28 C 0.2311(3) 0.7390(3) 0.02779(13)
H30 H 0.19900 0.81480 0.03760
C29 C 0.2876(3) 0.6624(3) 0.06354(12)
H31 H 0.29420 0.68680 0.09740
C30 C 0.3352(3) 0.5480(2) 0.04911(11)
H32 H 0.37200 0.49570 0.07340
C31 C 0.6645(3) 0.0976(2) 0.11376(11)
H33 H 0.68840 0.04720 0.08500
H34 H 0.74410 0.10960 0.13470
C32 C 0.4352(3) 0.0005(2) 0.11792(11)
H35 H 0.37750 -0.03850 0.14240
H36 H 0.45430 -0.05870 0.09160
C33 C 0.3104(3) 0.2253(2) 0.14685(11)
H37 H 0.21750 0.25050 0.14620
H38 H 0.32490 0.17550 0.17690
C34 C 0.5374(3) 0.3099(2) 0.15203(11)
H39 H 0.55690 0.25220 0.17910
H40 H 0.58410 0.38500 0.16010
C35 C 0.6194(3) -0.0720(2) 0.16831(11)
C36 C 0.6627(3) -0.1728(3) 0.14026(11)
H41 H 0.65640 -0.17130 0.10490
C37 C 0.7146(3) -0.2741(2) 0.16452(11)
H42 H 0.74370 -0.34010 0.14550
C38 C 0.7233(3) -0.2775(2) 0.21774(12)
C39 C 0.6831(3) -0.1772(3) 0.24593(11)
H43 H 0.69110 -0.17780 0.28120
C40 C 0.6307(3) -0.0754(3) 0.22076(11)
H44 H 0.60290 -0.00870 0.23970
C41 C 0.7731(4) -0.3941(3) 0.29207(13)
H45 H 0.83360 -0.33570 0.30690
H46 H 0.80040 -0.47470 0.30180
H47 H 0.68440 -0.37900 0.30400
C42 C 0.1813(3) 0.0563(2) 0.07776(11)
C43 C 0.1303(3) 0.0600(2) 0.02809(11)
H48 H 0.17680 0.10200 0.00320
C44 C 0.0112(3) 0.0020(3) 0.01521(12)
H49 H -0.02160 0.00510 -0.01810
C45 C -0.0586(3) -0.0606(3) 0.05219(12)
H50 H -0.13740 -0.10080 0.04350
C46 C -0.0110(3) -0.0633(3) 0.10203(13)
H51 H -0.05930 -0.10330 0.12690
C47 C 0.1090(3) -0.0061(3) 0.11475(12)
H52 H 0.14140 -0.00930 0.14810
C48 C 0.3438(3) 0.4405(2) 0.17288(10)
C49 C 0.4222(3) 0.5441(3) 0.18091(11)
H53 H 0.51300 0.53990 0.17410
C50 C 0.3707(3) 0.6525(3) 0.19849(12)
H54 H 0.42670 0.71920 0.20350
C51 C 0.2354(3) 0.6622(3) 0.20865(11)
C52 C 0.1545(3) 0.5612(3) 0.20250(12)
H55 H 0.06410 0.56610 0.21000
C53 C 0.2076(3) 0.4520(3) 0.18507(12)
H56 H 0.15180 0.38490 0.18140
C54 C 0.0539(3) 0.7891(3) 0.23357(15)
H57 H 0.00480 0.76410 0.20370
H58 H 0.03420 0.87270 0.24090
H59 H 0.02880 0.73910 0.26180
C55 C 0.7571(3) 0.3354(2) 0.08233(10)
C56 C 0.8835(3) 0.2847(3) 0.07661(12)
H60 H 0.89510 0.20130 0.08090
C57 C 0.9928(3) 0.3571(3) 0.06449(12)
H61 H 1.07630 0.32140 0.06070
C58 C 0.9787(3) 0.4812(3) 0.05808(11)
H62 H 1.05220 0.52920 0.05040
C59 C 0.8528(3) 0.5337(3) 0.06330(11)
H63 H 0.84210 0.61720 0.05910
C60 C 0.7431(3) 0.4615(2) 0.07479(11)
H64 H 0.65920 0.49720 0.07750
N1 N 0.6268(2) 0.34337(19) -0.08309(9)
N2 N 0.2915(2) 0.1836(2) -0.07992(9)
N3 N 0.5620(2) 0.0345(2) 0.14387(9)
N4 N 0.3952(2) 0.3335(2) 0.15052(9)
O1 O -0.1193(2) -0.06753(19) -0.18174(8)
O2 O 1.0486(2) 0.61965(18) -0.16194(8)
O3 O 0.7745(2) -0.38334(19) 0.23786(8)
O4 O 0.1940(2) 0.77593(18) 0.22499(10)
P1 P 0.39947(6) 0.36347(6) -0.01789(3)
P2 P 0.53862(6) 0.13548(6) -0.03382(3)
P3 P 0.60293(6) 0.24756(6) 0.09040(3)
P4 P 0.34386(6) 0.13087(6) 0.08858(3)
Ni1 Ni 0.45686(3) 0.22070(3) 0.031979(14)
C61 C 0.9504(7) 0.2182(5) 0.3268(2)
H65 H 0.87830 0.26580 0.34090
H66 H 1.00490 0.18540 0.35440
C62 C 0.8976(5) 0.1187(4) 0.29293(18)
H67 H 0.80330 0.10510 0.29870
H68 H 0.94570 0.04330 0.29900
C63 C 1.0470(6) 0.2205(5) 0.2444(2)
H69 H 1.06510 0.27330 0.21570
H70 H 1.11780 0.16080 0.24780
C64 C 0.9199(6) 0.1640(6) 0.2393(2)
H71 H 0.92180 0.09730 0.21510
H72 H 0.85170 0.22190 0.22880
O5 O 1.0309(11) 0.2913(8) 0.2919(3)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
C1 H1 0.970 1_555 1_555
H2 C1 0.970 1_555 1_555
C2 H3 0.971 1_555 1_555
H4 C2 0.969 1_555 1_555
C3 H5 0.971 1_555 1_555
H6 C3 0.971 1_555 1_555
C4 H7 0.970 1_555 1_555
H8 C4 0.969 1_555 1_555
C5 C6 1.399 1_555 1_555
C6 H9 0.929 1_555 1_555
C7 C6 1.378 1_555 1_555
H10 C7 0.931 1_555 1_555
C8 C7 1.386 1_555 1_555
C9 C8 1.390 1_555 1_555
H11 C9 0.931 1_555 1_555
C10 C5 1.375 1_555 1_555
H12 C10 0.931 1_555 1_555
C11 H13 0.959 1_555 1_555
H14 C11 0.960 1_555 1_555
H15 C11 0.960 1_555 1_555
C12 C13 1.390 1_555 1_555
C13 H16 0.930 1_555 1_555
C14 C13 1.384 1_555 1_555
H17 C14 0.930 1_555 1_555
C15 C14 1.387 1_555 1_555
H18 C15 0.929 1_555 1_555
C16 C15 1.377 1_555 1_555
H19 C16 0.930 1_555 1_555
C17 C12 1.382 1_555 1_555
H20 C17 0.930 1_555 1_555
C18 C19 1.406 1_555 1_555
C19 H21 0.930 1_555 1_555
C20 C19 1.384 1_555 1_555
H22 C20 0.930 1_555 1_555
C21 C20 1.392 1_555 1_555
C22 C21 1.379 1_555 1_555
H23 C22 0.930 1_555 1_555
C23 C18 1.390 1_555 1_555
H24 C23 0.930 1_555 1_555
C24 H25 0.961 1_555 1_555
H26 C24 0.961 1_555 1_555
H27 C24 0.960 1_555 1_555
C25 C26 1.403 1_555 1_555
C26 H28 0.930 1_555 1_555
C27 C26 1.389 1_555 1_555
H29 C27 0.930 1_555 1_555
C28 C27 1.382 1_555 1_555
H30 C28 0.930 1_555 1_555
C29 C28 1.376 1_555 1_555
H31 C29 0.931 1_555 1_555
C30 C25 1.396 1_555 1_555
H32 C30 0.931 1_555 1_555
C31 H33 0.970 1_555 1_555
H34 C31 0.970 1_555 1_555
C32 H35 0.971 1_555 1_555
H36 C32 0.971 1_555 1_555
C33 H37 0.970 1_555 1_555
H38 C33 0.970 1_555 1_555
C34 H39 0.970 1_555 1_555
H40 C34 0.970 1_555 1_555
C35 C36 1.403 1_555 1_555
C36 H41 0.931 1_555 1_555
C37 C36 1.380 1_555 1_555
H42 C37 0.930 1_555 1_555
C38 C37 1.401 1_555 1_555
C39 C38 1.391 1_555 1_555
H43 C39 0.929 1_555 1_555
C40 C35 1.382 1_555 1_555
H44 C40 0.931 1_555 1_555
C41 H45 0.961 1_555 1_555
H46 C41 0.960 1_555 1_555
H47 C41 0.961 1_555 1_555
C42 C43 1.395 1_555 1_555
C43 H48 0.931 1_555 1_555
C44 C43 1.389 1_555 1_555
H49 C44 0.931 1_555 1_555
C45 C44 1.388 1_555 1_555
H50 C45 0.929 1_555 1_555
C46 C45 1.387 1_555 1_555
H51 C46 0.929 1_555 1_555
C47 C42 1.400 1_555 1_555
H52 C47 0.931 1_555 1_555
C48 C49 1.397 1_555 1_555
C49 H53 0.930 1_555 1_555
C50 C49 1.380 1_555 1_555
H54 C50 0.931 1_555 1_555
C51 C50 1.388 1_555 1_555
C52 C51 1.382 1_555 1_555
H55 C52 0.931 1_555 1_555
C53 C48 1.411 1_555 1_555
H56 C53 0.929 1_555 1_555
C54 H57 0.960 1_555 1_555
H58 C54 0.959 1_555 1_555
H59 C54 0.960 1_555 1_555
C55 C56 1.393 1_555 1_555
C56 H60 0.930 1_555 1_555
C57 C56 1.393 1_555 1_555
H61 C57 0.930 1_555 1_555
C58 C57 1.381 1_555 1_555
H62 C58 0.930 1_555 1_555
C59 C58 1.395 1_555 1_555
H63 C59 0.930 1_555 1_555
C60 C55 1.406 1_555 1_555
H64 C60 0.931 1_555 1_555
N1 C1 1.477 1_555 1_555
N2 C3 1.460 1_555 1_555
N3 C31 1.478 1_555 1_555
N4 C33 1.463 1_555 1_555
O1 C21 1.379 1_555 1_555
O2 C8 1.377 1_555 1_555
O3 C38 1.373 1_555 1_555
O4 C51 1.386 1_555 1_555
P1 C1 1.869 1_555 1_555
P2 C2 1.856 1_555 1_555
P3 C31 1.860 1_555 1_555
P4 C32 1.860 1_555 1_555
Ni1 P1 2.118 1_555 1_555
C61 H65 0.969 1_555 1_555
H66 C61 0.970 1_555 1_555
C62 C61 1.501 1_555 1_555
H67 C62 0.970 1_555 1_555
H68 C62 0.970 1_555 1_555
C63 H69 0.971 1_555 1_555
H70 C63 0.969 1_555 1_555
C64 C62 1.514 1_555 1_555
H71 C64 0.971 1_555 1_555
H72 C64 0.970 1_555 1_555
O5 C61 1.469 1_555 1_555
C2 N1 1.476 1_555 1_555
C3 P2 1.879 1_555 1_555
C4 N2 1.463 1_555 1_555
C4 P1 1.871 1_555 1_555
C5 N1 1.456 1_555 1_555
C9 C10 1.407 1_555 1_555
C11 O2 1.438 1_555 1_555
C12 P2 1.845 1_555 1_555
C16 C17 1.408 1_555 1_555
C18 N2 1.412 1_555 1_555
C22 C23 1.395 1_555 1_555
C24 O1 1.422 1_555 1_555
C25 P1 1.840 1_555 1_555
C29 C30 1.398 1_555 1_555
C32 N3 1.480 1_555 1_555
C33 P4 1.884 1_555 1_555
C34 N4 1.447 1_555 1_555
C34 P3 1.885 1_555 1_555
C35 N3 1.449 1_555 1_555
C39 C40 1.397 1_555 1_555
C41 O3 1.430 1_555 1_555
C42 P4 1.840 1_555 1_555
C46 C47 1.392 1_555 1_555
C48 N4 1.414 1_555 1_555
C52 C53 1.392 1_555 1_555
C54 O4 1.431 1_555 1_555
C55 P3 1.835 1_555 1_555
C59 C60 1.391 1_555 1_555
P2 Ni1 2.140 1_555 1_555
P3 Ni1 2.125 1_555 1_555
P4 Ni1 2.125 1_555 1_555
C63 C64 1.420 1_555 1_555
C63 O5 1.482 1_555 1_555
#END

data_CSD_CIF_VACQAS
_audit_creation_date 2003-03-19
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD VACQAS
_database_code_depnum_ccdc_archive 'CCDC 136146'
_chemical_formula_sum 'C35 H44 N4 O9 Zn2'
_chemical_formula_moiety
;
C32 H32 N4 O6 Zn2,3(C1 H4 O1)
;
_journal_coden_Cambridge 294
_journal_volume 505
_journal_year 2000
_journal_page_first 289
_journal_name_full 'J.Mol.Struct.:THEOCHEM '
loop_
_publ_author_name
"M.Brauer"
"M.Kunert"
"E.Dinjus"
"M.Klussmann"
"M.Doring"
"H.Gorls"
"E.Anders"
_chemical_name_systematic
;
bis(μ₂-N-(2-(Pyrid-2-yl)ethyl)salicylaldiminato)-bis(acetato-O)-di-zinc 
methanol solvate
;
_cell_volume   1864.848
_exptl_crystal_colour 'colorless'
_exptl_crystal_density_diffrn 1.417
_exptl_crystal_description 'prism'
_diffrn_ambient_temperature 183
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.0437
_refine_ls_wR_factor_gt 0.0437
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 21/c'
_symmetry_Int_Tables_number 14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 x,1/2-y,1/2+z
3 -x,-y,-z
4 -x,-1/2+y,-1/2-z
_cell_length_a 11.1817(3)
_cell_length_b 14.1685(6)
_cell_length_c 11.7738(5)
_cell_angle_alpha 90
_cell_angle_beta 91.26(3)
_cell_angle_gamma 90
_cell_formula_units_Z 2
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
N 0.68
O 0.68
Zn 1.35
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Zn1 Zn 0.52666(3) 0.54619(2) 0.12307(3)
O1 O 0.4242(2) 0.56677(15) -0.01907(18)
N1 N 0.6962(2) 0.61647(19) 0.1174(2)
N2 N 0.4689(3) 0.6770(2) 0.1864(2)
C1 C 0.7622(3) 0.6141(2) 0.0223(3)
H1 H 0.738(3) 0.569(3) -0.036(3)
C2 C 0.8613(3) 0.6713(3) 0.0075(3)
H2 H 0.906(3) 0.663(3) -0.061(3)
C3 C 0.8930(3) 0.7348(3) 0.0931(3)
H3 H 0.964(4) 0.780(3) 0.084(3)
C4 C 0.8257(3) 0.7379(3) 0.1904(3)
H4 H 0.845(4) 0.777(3) 0.248(3)
C5 C 0.7287(3) 0.6770(2) 0.2014(3)
C6 C 0.6545(3) 0.6737(3) 0.3074(3)
H5 H 0.693(3) 0.710(3) 0.364(3)
H6 H 0.652(3) 0.608(3) 0.333(3)
C7 C 0.5268(3) 0.7139(3) 0.2907(3)
H7 H 0.485(4) 0.692(3) 0.358(4)
H8 H 0.526(4) 0.789(3) 0.285(4)
C8 C 0.3933(3) 0.7319(3) 0.1356(3)
H9 H 0.374(3) 0.799(3) 0.166(3)
C9 C 0.3233(3) 0.7112(2) 0.0330(3)
C10 C 0.2349(4) 0.7785(3) 0.0020(4)
H10 H 0.227(3) 0.829(3) 0.050(3)
C11 C 0.1607(4) 0.7679(3) -0.0920(4)
H11 H 0.102(4) 0.815(3) -0.113(4)
C12 C 0.1739(4) 0.6891(3) -0.1594(3)
H12 H 0.132(4) 0.682(3) -0.219(4)
C13 C 0.2614(3) 0.6220(3) -0.1338(3)
H13 H 0.268(3) 0.566(3) -0.176(3)
C14 C 0.3389(3) 0.6313(2) -0.0387(3)
C15 C 0.4134(3) 0.4622(2) 0.2955(3)
C16 C 0.3836(4) 0.4263(4) 0.4127(3)
H14 H 0.321(5) 0.379(4) 0.413(5)
H15 H 0.449(5) 0.406(4) 0.462(5)
H16 H 0.387(6) 0.477(5) 0.464(5)
O2 O 0.5235(2) 0.47745(18) 0.2754(2)
O3 O 0.3328(3) 0.4751(2) 0.2226(2)
O4 O 0.0958(3) 0.0433(2) 0.7346(3)
C17 C 0.0505(5) -0.0354(4) 0.6698(5)
H17 H 0.07950 -0.09440 0.70410
H18 H 0.07830 -0.03090 0.59160
H19 H -0.03710 -0.03460 0.66950
O5 O -0.0451(8) 0.0595(7) 0.9066(8)
H20 H -0.09140 0.06850 0.85050
C18 C -0.0749(17) -0.0148(15) 0.9570(16)
H21 H -0.06020 -0.00730 1.03880
H22 H -0.02750 -0.06780 0.92900
H23 H -0.16000 -0.02720 0.94230
H24 H 0.168(5) 0.030(3) 0.747(4)
Zn1B Zn 0.47334(3) 0.45381(2) -0.12307(3)
O1B O 0.5758(2) 0.43323(15) 0.01907(18)
C14B C 0.6611(3) 0.3687(2) 0.0387(3)
C9B C 0.6767(3) 0.2888(2) -0.0330(3)
C8B C 0.6067(3) 0.2681(3) -0.1356(3)
N2B N 0.5311(3) 0.3230(2) -0.1864(2)
N1B N 0.3038(2) 0.38353(19) -0.1174(2)
C1B C 0.2378(3) 0.3859(2) -0.0223(3)
H1B H 0.262(3) 0.431(3) 0.036(3)
C2B C 0.1387(3) 0.3287(3) -0.0075(3)
H2B H 0.094(3) 0.337(3) 0.061(3)
C3B C 0.1070(3) 0.2652(3) -0.0931(3)
H3B H 0.036(4) 0.220(3) -0.084(3)
C4B C 0.1743(3) 0.2621(3) -0.1904(3)
H4B H 0.155(4) 0.223(3) -0.248(3)
C5B C 0.2713(3) 0.3230(2) -0.2014(3)
C6B C 0.3455(3) 0.3263(3) -0.3074(3)
H5B H 0.307(3) 0.290(3) -0.364(3)
H6B H 0.348(3) 0.392(3) -0.333(3)
C7B C 0.4732(3) 0.2861(3) -0.2907(3)
H7B H 0.515(4) 0.308(3) -0.358(4)
H8B H 0.474(4) 0.211(3) -0.285(4)
O2B O 0.4765(2) 0.52255(18) -0.2754(2)
C15B C 0.5866(3) 0.5378(2) -0.2955(3)
C16B C 0.6164(4) 0.5737(4) -0.4127(3)
H14B H 0.679(5) 0.621(4) -0.413(5)
H15B H 0.551(5) 0.594(4) -0.462(5)
H16B H 0.613(6) 0.523(5) -0.464(5)
O3B O 0.6672(3) 0.5249(2) -0.2226(2)
H9B H 0.626(3) 0.201(3) -0.166(3)
C10B C 0.7651(4) 0.2215(3) -0.0020(4)
H10B H 0.773(3) 0.171(3) -0.050(3)
C11B C 0.8393(4) 0.2321(3) 0.0920(4)
H11B H 0.898(4) 0.185(3) 0.113(4)
C12B C 0.8261(4) 0.3109(3) 0.1594(3)
H12B H 0.868(4) 0.318(3) 0.219(4)
C13B C 0.7386(3) 0.3780(3) 0.1338(3)
H13B H 0.732(3) 0.434(3) 0.176(3)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Zn1 O1 2.028 1_555 1_555
O1 C14 1.338 1_555 1_555
N1 Zn1 2.144 1_555 1_555
N2 Zn1 2.105 1_555 1_555
C1 N1 1.355 1_555 1_555
H1 C1 0.972 1_555 1_555
C2 C1 1.387 1_555 1_555
H2 C2 0.965 1_555 1_555
C3 C2 1.391 1_555 1_555
H3 C3 1.027 1_555 1_555
C4 C3 1.385 1_555 1_555
H4 C4 0.898 1_555 1_555
C5 N1 1.353 1_555 1_555
C6 C5 1.514 1_555 1_555
H5 C6 0.939 1_555 1_555
H6 C6 0.979 1_555 1_555
C7 N2 1.472 1_555 1_555
H7 C7 0.979 1_555 1_555
H8 C7 1.066 1_555 1_555
C8 N2 1.287 1_555 1_555
H9 C8 1.040 1_555 1_555
C9 C8 1.455 1_555 1_555
C10 C9 1.416 1_555 1_555
H10 C10 0.917 1_555 1_555
C11 C10 1.377 1_555 1_555
H11 C11 0.964 1_555 1_555
C12 C11 1.380 1_555 1_555
H12 C12 0.841 1_555 1_555
C13 C12 1.392 1_555 1_555
H13 C13 0.940 1_555 1_555
C14 C9 1.425 1_555 1_555
C15 C16 1.515 1_555 1_555
C16 H14 0.969 1_555 1_555
H15 C16 0.967 1_555 1_555
H16 C16 0.939 1_555 1_555
O2 Zn1 2.042 1_555 1_555
O3 C15 1.244 1_555 1_555
O4 C17 1.437 1_555 1_555
C17 H17 0.980 1_555 1_555
H18 C17 0.980 1_555 1_555
H19 C17 0.980 1_555 1_555
O5 H20 0.840 1_555 1_555
C18 O5 1.257 1_555 1_555
H21 C18 0.979 1_555 1_555
H22 C18 0.980 1_555 1_555
H23 C18 0.979 1_555 1_555
H24 O4 0.839 1_555 1_555
Zn1B O1 2.096 1_555 1_555
O1B Zn1 2.096 1_555 1_555
C14B O1B 1.338 1_555 1_555
C9B C14B 1.425 1_555 1_555
C8B C9B 1.455 1_555 1_555
N2B Zn1B 2.105 1_555 1_555
N1B Zn1B 2.144 1_555 1_555
C1B N1B 1.355 1_555 1_555
H1B C1B 0.972 1_555 1_555
C2B C1B 1.387 1_555 1_555
H2B C2B 0.965 1_555 1_555
C3B C2B 1.391 1_555 1_555
H3B C3B 1.027 1_555 1_555
C4B C3B 1.385 1_555 1_555
H4B C4B 0.898 1_555 1_555
C5B N1B 1.353 1_555 1_555
C6B C5B 1.514 1_555 1_555
H5B C6B 0.939 1_555 1_555
H6B C6B 0.979 1_555 1_555
C7B N2B 1.472 1_555 1_555
H7B C7B 0.979 1_555 1_555
H8B C7B 1.066 1_555 1_555
O2B Zn1B 2.042 1_555 1_555
C15B O2B 1.277 1_555 1_555
C16B C15B 1.515 1_555 1_555
H14B C16B 0.969 1_555 1_555
H15B C16B 0.967 1_555 1_555
H16B C16B 0.939 1_555 1_555
O3B C15B 1.244 1_555 1_555
H9B C8B 1.040 1_555 1_555
C10B C9B 1.416 1_555 1_555
H10B C10B 0.917 1_555 1_555
C11B C10B 1.377 1_555 1_555
H11B C11B 0.964 1_555 1_555
C12B C11B 1.380 1_555 1_555
H12B C12B 0.841 1_555 1_555
C13B C14B 1.407 1_555 1_555
H13B C13B 0.940 1_555 1_555
C4 C5 1.394 1_555 1_555
C6 C7 1.546 1_555 1_555
C13 C14 1.407 1_555 1_555
C15 O2 1.277 1_555 1_555
Zn1B O1B 2.028 1_555 1_555
C8B N2B 1.287 1_555 1_555
C4B C5B 1.394 1_555 1_555
C6B C7B 1.546 1_555 1_555
C12B C13B 1.392 1_555 1_555
#END

data_CSD_CIF_VADCAE
_audit_creation_date 1989-07-31
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD VADCAE
_chemical_formula_sum 'C40 H38 N2 O2 Sn1'
_chemical_formula_moiety
;
C40 H38 N2 O2 Sn1
;
_journal_coden_Cambridge 4
_journal_volume 111
_journal_year 1989
_journal_page_first 750
_journal_name_full 'J.Am.Chem.Soc. '
loop_
_publ_author_name
"G.D.Smith"
"P.E.Fanwick"
"I.P.Rothwell"
_chemical_name_systematic
;
bis(Dimethylamine)-bis(6-phenyl-2-(o-phenylene)phenoxy-C,O)-tin(iv)
;
_cell_volume   1629.260
_exptl_crystal_density_diffrn 1.422
_diffrn_ambient_temperature ?
_diffrn_special_details
;
The study was carried out at room temperature,in the range 283-303K

;
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.049
_refine_ls_wR_factor_gt 0.049
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'C 2'
_symmetry_Int_Tables_number 5
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2+x,1/2+y,z
3 -x,y,-z
4 1/2-x,1/2+y,-z
_cell_length_a 18.223(1)
_cell_length_b 7.644(2)
_cell_length_c 13.709(1)
_cell_angle_alpha 90
_cell_angle_beta 121.440(7)
_cell_angle_gamma 90
_cell_formula_units_Z 2
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
N 0.68
O 0.68
Sn 1.46
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Sn1 Sn 0.00000 0.11120 0.50000
O1 O 0.0338(5) 0.057(1) 0.3790(6)
N1 N -0.0664(7) -0.148(2) 0.4067(9)
C1 C -0.097(1) -0.247(3) 0.467(2)
C2 C -0.133(1) -0.126(4) 0.287(1)
C3 C 0.0666(7) 0.176(2) 0.342(1)
C4 C 0.0344(7) 0.177(2) 0.2225(9)
C5 C 0.0628(9) 0.309(2) 0.177(1)
C6 C 0.121(1) 0.432(2) 0.249(1)
C7 C 0.1513(8) 0.431(2) 0.363(1)
C8 C 0.1273(7) 0.301(2) 0.4145(9)
C9 C -0.0303(7) 0.049(2) 0.148(1)
C10 C -0.1093(7) 0.129(3) 0.0520(8)
C11 C -0.169(1) -0.014(3) -0.016(1)
C12 C -0.155(1) -0.198(3) 0.003(1)
C13 C -0.0784(9) -0.254(2) 0.093(1)
C14 C -0.0162(8) -0.128(2) 0.165(1)
C15 C 0.1631(7) 0.310(2) 0.539(1)
C16 C 0.1172(6) 0.253(2) 0.590(1)
C17 C 0.1526(9) 0.284(3) 0.711(1)
C18 C 0.2338(8) 0.360(2) 0.774(1)
C19 C 0.2802(7) 0.407(2) 0.728(1)
C20 C 0.2465(7) 0.382(2) 0.612(1)
H1 H -0.15830 -0.22838 0.43310
H2 H -0.06922 -0.21160 0.54500
H3 H -0.08793 -0.36838 0.46337
H4 H -0.11052 -0.05253 0.24930
H5 H -0.18114 -0.14553 0.26118
H6 H -0.11334 -0.25523 0.25207
H7 H 0.04175 0.31116 0.09616
H8 H 0.14226 0.51797 0.21729
H9 H 0.19151 0.51990 0.41226
H10 H -0.01179 -0.19385 0.42603
H11 H -0.12005 0.25296 0.03815
H12 H -0.22266 0.02031 -0.08143
H13 H -0.19907 -0.28079 -0.00402
H14 H -0.06703 -0.37776 0.10773
H15 H 0.03779 -0.16791 0.22763
H16 H 0.12147 0.25505 0.74491
H17 H 0.25627 0.37798 0.85414
H18 H 0.33652 0.45661 0.77555
H19 H 0.28054 0.41303 0.57947
O1B O -0.0338(5) 0.057(1) 0.6210(6)
N1B N 0.0664(7) -0.148(2) 0.5933(9)
C16B C -0.1172(6) 0.253(2) 0.410(1)
C3B C -0.0666(7) 0.176(2) 0.658(1)
C1B C 0.097(1) -0.247(3) 0.533(2)
C2B C 0.133(1) -0.126(4) 0.713(1)
H10B H 0.01179 -0.19385 0.57397
C15B C -0.1631(7) 0.310(2) 0.461(1)
C17B C -0.1526(9) 0.284(3) 0.289(1)
C4B C -0.0344(7) 0.177(2) 0.7775(9)
C8B C -0.1273(7) 0.301(2) 0.5855(9)
H1B H 0.15830 -0.22838 0.56690
H2B H 0.06922 -0.21160 0.45500
H3B H 0.08793 -0.36838 0.53663
H4B H 0.11052 -0.05253 0.75070
H5B H 0.18114 -0.14553 0.73882
H6B H 0.11334 -0.25523 0.74793
C20B C -0.2465(7) 0.382(2) 0.388(1)
C18B C -0.2338(8) 0.360(2) 0.226(1)
H16B H -0.12147 0.25505 0.25509
C5B C -0.0628(9) 0.309(2) 0.823(1)
C9B C 0.0303(7) 0.049(2) 0.852(1)
C7B C -0.1513(8) 0.431(2) 0.637(1)
C19B C -0.2802(7) 0.407(2) 0.272(1)
H19B H -0.28054 0.41303 0.42053
H17B H -0.25627 0.37798 0.14586
C6B C -0.121(1) 0.432(2) 0.751(1)
H7B H -0.04175 0.31116 0.90384
C10B C 0.1093(7) 0.129(3) 0.9480(8)
C14B C 0.0162(8) -0.128(2) 0.835(1)
H9B H -0.19151 0.51990 0.58774
H18B H -0.33652 0.45661 0.22445
H8B H -0.14226 0.51797 0.78271
C11B C 0.169(1) -0.014(3) 1.016(1)
H11B H 0.12005 0.25296 0.96185
C13B C 0.0784(9) -0.254(2) 0.907(1)
H15B H -0.03779 -0.16791 0.77237
C12B C 0.155(1) -0.198(3) 0.997(1)
H12B H 0.22266 0.02031 1.08143
H14B H 0.06703 -0.37776 0.89227
H13B H 0.19907 -0.28079 1.00402
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Sn1 O1 2.090 1_555 1_555
O1 C3 1.326 1_555 1_555
N1 Sn1 2.326 1_555 1_555
C1 N1 1.431 1_555 1_555
C2 N1 1.455 1_555 1_555
C3 C4 1.423 1_555 1_555
C4 C5 1.418 1_555 1_555
C5 C6 1.375 1_555 1_555
C6 C7 1.359 1_555 1_555
C7 C8 1.414 1_555 1_555
C8 C3 1.406 1_555 1_555
C9 C4 1.461 1_555 1_555
C10 C9 1.484 1_555 1_555
C11 C10 1.480 1_555 1_555
C12 C11 1.429 1_555 1_555
C13 C12 1.363 1_555 1_555
C14 C9 1.374 1_555 1_555
C15 C8 1.477 1_555 1_555
C16 Sn1 2.124 1_555 1_555
C17 C16 1.452 1_555 1_555
C18 C17 1.393 1_555 1_555
C19 C18 1.341 1_555 1_555
C20 C15 1.424 1_555 1_555
H1 C1 0.971 1_555 1_555
H2 C1 0.953 1_555 1_555
H3 C1 0.948 1_555 1_555
H4 C2 0.985 1_555 1_555
H5 C2 0.770 1_555 1_555
H6 C2 1.230 1_555 1_555
H7 C5 0.965 1_555 1_555
H8 C6 0.973 1_555 1_555
H9 C7 0.969 1_555 1_555
H10 N1 0.953 1_555 1_555
H11 C10 0.966 1_555 1_555
H12 C11 0.956 1_555 1_555
H13 C12 0.987 1_555 1_555
H14 C13 0.967 1_555 1_555
H15 C14 0.958 1_555 1_555
H16 C17 0.928 1_555 1_555
H17 C18 0.961 1_555 1_555
H18 C19 0.961 1_555 1_555
H19 C20 0.964 1_555 1_555
O1B Sn1 2.090 1_555 1_555
N1B Sn1 2.326 1_555 1_555
C16B Sn1 2.124 1_555 1_555
C3B O1B 1.326 1_555 1_555
C1B N1B 1.431 1_555 1_555
C2B N1B 1.455 1_555 1_555
H10B N1B 0.953 1_555 1_555
C15B C16B 1.410 1_555 1_555
C17B C16B 1.452 1_555 1_555
C4B C3B 1.423 1_555 1_555
C8B C3B 1.406 1_555 1_555
H1B C1B 0.971 1_555 1_555
H2B C1B 0.953 1_555 1_555
H3B C1B 0.948 1_555 1_555
H4B C2B 0.985 1_555 1_555
H5B C2B 0.770 1_555 1_555
H6B C2B 1.230 1_555 1_555
C20B C15B 1.424 1_555 1_555
C18B C17B 1.393 1_555 1_555
H16B C17B 0.928 1_555 1_555
C5B C4B 1.418 1_555 1_555
C9B C4B 1.461 1_555 1_555
C7B C8B 1.414 1_555 1_555
C19B C20B 1.387 1_555 1_555
H19B C20B 0.964 1_555 1_555
H17B C18B 0.961 1_555 1_555
C6B C5B 1.375 1_555 1_555
H7B C5B 0.965 1_555 1_555
C10B C9B 1.484 1_555 1_555
C14B C9B 1.374 1_555 1_555
H9B C7B 0.969 1_555 1_555
H18B C19B 0.961 1_555 1_555
H8B C6B 0.973 1_555 1_555
C11B C10B 1.480 1_555 1_555
H11B C10B 0.966 1_555 1_555
C13B C14B 1.421 1_555 1_555
H15B C14B 0.958 1_555 1_555
C12B C11B 1.429 1_555 1_555
H12B C11B 0.956 1_555 1_555
H14B C13B 0.967 1_555 1_555
H13B C12B 0.987 1_555 1_555
C13 C14 1.421 1_555 1_555
C15 C16 1.410 1_555 1_555
C19 C20 1.387 1_555 1_555
C15B C8B 1.477 1_555 1_555
C18B C19B 1.341 1_555 1_555
C7B C6B 1.359 1_555 1_555
C13B C12B 1.363 1_555 1_555
#END

data_CSD_CIF_VADCAE10
_audit_creation_date 1992-11-25
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD VADCAE10
_chemical_formula_sum 'C40 H38 N2 O2 Sn1'
_chemical_formula_moiety
;
C40 H38 N2 O2 Sn1
;
_journal_coden_Cambridge 579
_journal_volume 11
_journal_year 1992
_journal_page_first 1064
_journal_name_full 'Organometallics '
loop_
_publ_author_name
"G.D.Smith"
"V.M.Visciglio"
"P.E.Fanwick"
"I.P.Rothwell"
_chemical_name_systematic
;
bis(2-Phenyl-6-(o-phenylene)phenolato)-dimethylammonia-tin(iv)
;
_cell_volume   1629.260
_exptl_crystal_density_diffrn 1.422
_diffrn_ambient_temperature ?
_diffrn_special_details
;
The study was carried out at room temperature,in the range 283-303K

;
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.049
_refine_ls_wR_factor_gt 0.049
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'C 2'
_symmetry_Int_Tables_number 5
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2+x,1/2+y,z
3 -x,y,-z
4 1/2-x,1/2+y,-z
_cell_length_a 18.223(1)
_cell_length_b 7.644(2)
_cell_length_c 13.709(1)
_cell_angle_alpha 90
_cell_angle_beta 121.440(7)
_cell_angle_gamma 90
_cell_formula_units_Z 2
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
N 0.68
O 0.68
Sn 1.46
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Sn1 Sn 0.00000 0.11120 0.50000
O1 O 0.0338(5) 0.057(1) 0.3790(6)
N1 N -0.0664(7) -0.148(2) 0.4067(9)
C1 C -0.097(1) -0.247(3) 0.467(2)
C2 C -0.133(1) -0.126(4) 0.287(1)
C3 C 0.0666(7) 0.176(2) 0.342(1)
C4 C 0.0344(7) 0.177(2) 0.2225(9)
C5 C 0.0628(9) 0.309(2) 0.177(1)
C6 C 0.121(1) 0.432(2) 0.249(1)
C7 C 0.1513(8) 0.431(2) 0.363(1)
C8 C 0.1273(7) 0.301(2) 0.4146(3)
C9 C -0.0303(7) 0.049(2) 0.148(1)
C10 C -0.1093(7) 0.129(3) 0.0520(8)
C11 C -0.169(1) -0.014(3) -0.016(1)
C12 C -0.155(1) -0.198(3) 0.003(1)
C13 C -0.0784(9) -0.254(2) 0.093(1)
C14 C -0.0162(8) -0.128(2) 0.165(1)
C15 C 0.1631(7) 0.310(2) 0.539(1)
C16 C 0.1172(6) 0.253(2) 0.590(1)
C17 C 0.1526(9) 0.284(3) 0.711(1)
C18 C 0.2338(8) 0.360(2) 0.774(1)
C19 C 0.2802(7) 0.407(2) 0.728(1)
C20 C 0.2465(7) 0.382(2) 0.612(1)
H1 H -0.15830 -0.22838 0.43310
H2 H -0.06922 -0.21160 0.54500
H3 H -0.08793 -0.36838 0.46337
H4 H -0.11052 -0.05253 0.24930
H5 H -0.18114 -0.14553 0.26118
H6 H -0.11334 -0.25523 0.25207
H7 H 0.04175 0.31116 0.09616
H8 H 0.14226 0.51797 0.21729
H9 H 0.19151 0.51990 0.41226
H10 H -0.01179 -0.19385 0.42603
H11 H -0.12005 0.25296 0.03815
H12 H -0.22266 0.02031 -0.08143
H13 H -0.19907 -0.28079 -0.04402
H14 H -0.06703 -0.37776 0.10773
H15 H 0.03779 -0.16791 0.22763
H16 H 0.12147 0.25505 0.74491
H17 H 0.25627 0.37798 0.85414
H18 H 0.33652 0.45661 0.77555
H19 H 0.28054 0.41303 0.57947
O1B O -0.0338(5) 0.057(1) 0.6210(6)
N1B N 0.0664(7) -0.148(2) 0.5933(9)
C16B C -0.1172(6) 0.253(2) 0.410(1)
C3B C -0.0666(7) 0.176(2) 0.658(1)
C1B C 0.097(1) -0.247(3) 0.533(2)
C2B C 0.133(1) -0.126(4) 0.713(1)
H10B H 0.01179 -0.19385 0.57397
C15B C -0.1631(7) 0.310(2) 0.461(1)
C17B C -0.1526(9) 0.284(3) 0.289(1)
C4B C -0.0344(7) 0.177(2) 0.7775(9)
C8B C -0.1273(7) 0.301(2) 0.5854(3)
H1B H 0.15830 -0.22838 0.56690
H2B H 0.06922 -0.21160 0.45500
H3B H 0.08793 -0.36838 0.53663
H4B H 0.11052 -0.05253 0.75070
H5B H 0.18114 -0.14553 0.73882
H6B H 0.11334 -0.25523 0.74793
C20B C -0.2465(7) 0.382(2) 0.388(1)
C18B C -0.2338(8) 0.360(2) 0.226(1)
H16B H -0.12147 0.25505 0.25509
C5B C -0.0628(9) 0.309(2) 0.823(1)
C9B C 0.0303(7) 0.049(2) 0.852(1)
C7B C -0.1513(8) 0.431(2) 0.637(1)
C19B C -0.2802(7) 0.407(2) 0.272(1)
H19B H -0.28054 0.41303 0.42053
H17B H -0.25627 0.37798 0.14586
C6B C -0.121(1) 0.432(2) 0.751(1)
H7B H -0.04175 0.31116 0.90384
C10B C 0.1093(7) 0.129(3) 0.9480(8)
C14B C 0.0162(8) -0.128(2) 0.835(1)
H9B H -0.19151 0.51990 0.58774
H18B H -0.33652 0.45661 0.22445
H8B H -0.14226 0.51797 0.78271
C11B C 0.169(1) -0.014(3) 1.016(1)
H11B H 0.12005 0.25296 0.96185
C13B C 0.0784(9) -0.254(2) 0.907(1)
H15B H -0.03779 -0.16791 0.77237
C12B C 0.155(1) -0.198(3) 0.997(1)
H12B H 0.22266 0.02031 1.08143
H14B H 0.06703 -0.37776 0.89227
H13B H 0.19907 -0.28079 1.04402
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Sn1 O1 2.090 1_555 1_555
O1 C3 1.326 1_555 1_555
N1 Sn1 2.326 1_555 1_555
C1 N1 1.431 1_555 1_555
C2 N1 1.455 1_555 1_555
C3 C4 1.423 1_555 1_555
C4 C5 1.418 1_555 1_555
C5 C6 1.375 1_555 1_555
C6 C7 1.359 1_555 1_555
C7 C8 1.415 1_555 1_555
C8 C3 1.407 1_555 1_555
C9 C4 1.461 1_555 1_555
C10 C9 1.484 1_555 1_555
C11 C10 1.480 1_555 1_555
C12 C11 1.429 1_555 1_555
C13 C12 1.363 1_555 1_555
C14 C9 1.374 1_555 1_555
C15 C8 1.476 1_555 1_555
C16 Sn1 2.124 1_555 1_555
C17 C16 1.452 1_555 1_555
C18 C17 1.393 1_555 1_555
C19 C18 1.341 1_555 1_555
C20 C15 1.424 1_555 1_555
H1 C1 0.971 1_555 1_555
H2 C1 0.953 1_555 1_555
H3 C1 0.948 1_555 1_555
H4 C2 0.985 1_555 1_555
H5 C2 0.770 1_555 1_555
H6 C2 1.230 1_555 1_555
H7 C5 0.965 1_555 1_555
H8 C6 0.973 1_555 1_555
H9 C7 0.969 1_555 1_555
H10 N1 0.953 1_555 1_555
H11 C10 0.966 1_555 1_555
H12 C11 0.956 1_555 1_555
H13 C12 0.960 1_555 1_555
H14 C13 0.967 1_555 1_555
H15 C14 0.958 1_555 1_555
H16 C17 0.928 1_555 1_555
H17 C18 0.961 1_555 1_555
H18 C19 0.961 1_555 1_555
H19 C20 0.964 1_555 1_555
O1B Sn1 2.090 1_555 1_555
N1B Sn1 2.326 1_555 1_555
C16B Sn1 2.124 1_555 1_555
C3B O1B 1.326 1_555 1_555
C1B N1B 1.431 1_555 1_555
C2B N1B 1.455 1_555 1_555
H10B N1B 0.953 1_555 1_555
C15B C16B 1.410 1_555 1_555
C17B C16B 1.452 1_555 1_555
C4B C3B 1.423 1_555 1_555
C8B C3B 1.407 1_555 1_555
H1B C1B 0.971 1_555 1_555
H2B C1B 0.953 1_555 1_555
H3B C1B 0.948 1_555 1_555
H4B C2B 0.985 1_555 1_555
H5B C2B 0.770 1_555 1_555
H6B C2B 1.230 1_555 1_555
C20B C15B 1.424 1_555 1_555
C18B C17B 1.393 1_555 1_555
H16B C17B 0.928 1_555 1_555
C5B C4B 1.418 1_555 1_555
C9B C4B 1.461 1_555 1_555
C7B C8B 1.415 1_555 1_555
C19B C20B 1.387 1_555 1_555
H19B C20B 0.964 1_555 1_555
H17B C18B 0.961 1_555 1_555
C6B C5B 1.375 1_555 1_555
H7B C5B 0.965 1_555 1_555
C10B C9B 1.484 1_555 1_555
C14B C9B 1.374 1_555 1_555
H9B C7B 0.969 1_555 1_555
H18B C19B 0.961 1_555 1_555
H8B C6B 0.973 1_555 1_555
C11B C10B 1.480 1_555 1_555
H11B C10B 0.966 1_555 1_555
C13B C14B 1.421 1_555 1_555
H15B C14B 0.958 1_555 1_555
C12B C11B 1.429 1_555 1_555
H12B C11B 0.956 1_555 1_555
H14B C13B 0.967 1_555 1_555
H13B C12B 0.960 1_555 1_555
C13 C14 1.421 1_555 1_555
C15 C16 1.410 1_555 1_555
C19 C20 1.387 1_555 1_555
C15B C8B 1.476 1_555 1_555
C18B C19B 1.341 1_555 1_555
C7B C6B 1.359 1_555 1_555
C13B C12B 1.363 1_555 1_555
#END

data_CSD_CIF_VARXUH
_audit_creation_date 1990-02-23
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD VARXUH
_chemical_formula_sum 'C19 H38 N1 O8 P3 S10 W3'
_chemical_formula_moiety
;
C19 H38 N1 O8 P3 S10 W3
;
_journal_coeditor_code "IUCr AL0359"
_journal_coden_Cambridge 591
_journal_volume 45
_journal_year 1989
_journal_page_first 1424
_journal_name_full 'Acta Crystallogr.,Sect.C:Cryst.Struct.Commun. '
loop_
_publ_author_name
"Zheng Yifan"
"Zhan Huqiang"
"Wu Xintao"
_chemical_name_systematic
;
(μ₂-Acetato-O,O')-tris(diethyl 
dithiophosphato-S,S')-pyridine-(μ₃-sulfido)-tris(μ₂-sulfido)-tri-tungste
n(iv)
;
_cell_volume   2000.696
_exptl_crystal_density_diffrn 2.28
_diffrn_ambient_temperature ?
_diffrn_special_details
;
The study was carried out at room temperature,in the range 283-303K

;
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.05
_refine_ls_wR_factor_gt 0.05
_symmetry_cell_setting triclinic
_symmetry_space_group_name_H-M 'P -1'
_symmetry_Int_Tables_number 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,-z
_cell_length_a 13.939(2)
_cell_length_b 16.018(3)
_cell_length_c 9.627(2)
_cell_angle_alpha 101.08(2)
_cell_angle_beta 105.69(2)
_cell_angle_gamma 77.64(3)
_cell_formula_units_Z 2
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
N 0.68
O 0.68
P 1.05
S 1.02
W 1.37
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
W1 W 0.03379(8) 0.26630(6) 0.1104(1)
W2 W 0.21831(8) 0.17927(7) 0.0702(1)
W3 W 0.20122(9) 0.30711(7) 0.3023(1)
S1 S 0.1564(5) 0.3265(4) 0.0568(6)
S2 S 0.0806(5) 0.1194(4) 0.0615(7)
S3 S 0.0694(6) 0.2674(4) 0.3585(7)
S4 S 0.2997(6) 0.1720(5) 0.3111(8)
S5 S -0.0626(5) 0.2875(5) -0.1448(7)
S6 S -0.1425(5) 0.2437(4) 0.1078(7)
S7 S 0.1862(6) 0.1594(5) -0.2051(7)
S8 S 0.3087(6) 0.0237(5) 0.0128(9)
S9 S 0.2679(7) 0.3414(6) 0.5781(8)
S10 S 0.3357(7) 0.3940(6) 0.3241(9)
P1 P -0.1841(5) 0.2624(5) -0.0985(8)
P2 P 0.2627(6) 0.0392(6) -0.1954(9)
P3 P 0.3599(9) 0.4056(8) 0.539(1)
O1 O -0.029(1) 0.400(1) 0.161(2)
O2 O 0.110(2) 0.437(1) 0.327(2)
N1 N 0.372(2) 0.215(1) 0.051(2)
C1 C 0.024(3) 0.455(2) 0.255(3)
C2 C -0.038(3) 0.546(2) 0.279(3)
C3 C 0.370(2) 0.269(2) -0.040(3)
C4 C 0.456(2) 0.290(2) -0.052(3)
C5 C 0.548(2) 0.252(2) 0.030(4)
C6 C 0.551(2) 0.196(2) 0.120(4)
C7 C 0.462(2) 0.175(2) 0.126(4)
O3 O -0.230(1) 0.185(1) -0.205(2)
O4 O -0.279(1) 0.336(1) -0.132(2)
O5 O 0.202(2) -0.031(1) -0.293(2)
O6 O 0.355(2) 0.016(2) -0.276(3)
O7 O 0.353(3) 0.506(2) 0.612(4)
O8 O 0.459(3) 0.397(2) 0.627(4)
C8 C -0.170(2) 0.099(2) -0.205(3)
C9 C -0.223(3) 0.041(2) -0.331(4)
C10 C -0.271(3) 0.428(3) -0.076(4)
C11 C -0.374(4) 0.474(3) -0.045(5)
C12 C 0.105(3) -0.040(2) -0.272(4)
C13 C 0.064(3) -0.108(3) -0.397(4)
C14 C 0.418(5) 0.077(4) -0.285(7)
C15 C 0.495(6) 0.055(5) -0.340(8)
C16 C 0.259(5) 0.559(4) 0.617(7)
C17 C 0.242(7) 0.637(6) 0.55(1)
C18 C 0.531(5) 0.347(4) 0.570(6)
C19 C 0.535(4) 0.258(3) 0.565(5)
H1 H 0.00610 0.58190 0.34930
H2 H -0.05660 0.57040 0.18910
H3 H -0.09500 0.54750 0.31170
H4 H 0.30660 0.29440 -0.09770
H5 H 0.45910 0.32870 -0.11180
H6 H 0.60870 0.26520 0.02230
H7 H 0.61410 0.17200 0.17840
H8 H 0.46180 0.13750 0.19130
H9 H -0.16280 0.07770 -0.11720
H10 H -0.10480 0.09980 -0.21840
H11 H -0.18610 -0.01530 -0.33470
H12 H -0.28880 0.04090 -0.31790
H13 H -0.23090 0.06300 -0.41910
H14 H -0.25540 0.45330 -0.14660
H15 H -0.21940 0.43160 0.01150
H16 H -0.37100 0.53380 -0.00960
H17 H -0.42570 0.47040 -0.13330
H18 H -0.38960 0.44870 0.02470
H19 H 0.06010 0.01280 -0.27480
H20 H 0.11500 -0.06040 -0.18230
H21 H -0.00070 -0.11490 -0.38700
H22 H 0.05320 -0.08690 -0.48750
H23 H 0.10810 -0.16020 -0.39500
H24 H 0.44060 0.10360 -0.18560
H25 H 0.37170 0.12160 -0.33660
H26 H 0.52400 0.10620 -0.33320
H27 H 0.54310 0.01490 -0.28850
H28 H 0.47430 0.03300 -0.43950
H29 H 0.27370 0.57540 0.72180
H30 H 0.21440 0.52440 0.58300
H31 H 0.17230 0.66660 0.57240
H32 H 0.28430 0.67260 0.58680
H33 H 0.22500 0.62160 0.44810
H34 H 0.58900 0.35820 0.63090
H35 H 0.51670 0.35540 0.47670
H36 H 0.58620 0.23090 0.52470
H37 H 0.54260 0.24670 0.66150
H38 H 0.47030 0.24390 0.50730
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
W1 W2 2.739 1_555 1_555
W2 W3 2.750 1_555 1_555
W3 W1 2.673 1_555 1_555
S1 W1 2.343 1_555 1_555
S2 W1 2.295 1_555 1_555
S3 W1 2.302 1_555 1_555
S4 W2 2.303 1_555 1_555
S5 W1 2.509 1_555 1_555
S6 W1 2.552 1_555 1_555
S7 W2 2.534 1_555 1_555
S8 W2 2.570 1_555 1_555
S9 W3 2.557 1_555 1_555
S10 W3 2.507 1_555 1_555
P1 S5 1.999 1_555 1_555
P2 S7 1.997 1_555 1_555
P3 S9 1.954 1_555 1_555
O1 W1 2.149 1_555 1_555
O2 W3 2.201 1_555 1_555
N1 W2 2.394 1_555 1_555
C1 O1 1.323 1_555 1_555
C2 C1 1.538 1_555 1_555
C3 N1 1.336 1_555 1_555
C4 C3 1.351 1_555 1_555
C5 C4 1.393 1_555 1_555
C6 C5 1.349 1_555 1_555
C7 N1 1.360 1_555 1_555
O3 P1 1.579 1_555 1_555
O4 P1 1.578 1_555 1_555
O5 P2 1.560 1_555 1_555
O6 P2 1.619 1_555 1_555
O7 P3 1.620 1_555 1_555
O8 P3 1.405 1_555 1_555
C8 O3 1.450 1_555 1_555
C9 C8 1.502 1_555 1_555
C10 O4 1.486 1_555 1_555
C11 C10 1.545 1_555 1_555
C12 O5 1.460 1_555 1_555
C13 C12 1.534 1_555 1_555
C14 O6 1.475 1_555 1_555
C15 C14 1.277 1_555 1_555
C16 O7 1.408 1_555 1_555
C17 C16 1.461 1_555 1_555
C18 O8 1.317 1_555 1_555
C19 C18 1.407 1_555 1_555
H1 C2 0.971 1_555 1_555
H2 C2 0.967 1_555 1_555
H3 C2 0.925 1_555 1_555
H4 C3 0.960 1_555 1_555
H5 C4 0.938 1_555 1_555
H6 C5 0.939 1_555 1_555
H7 C6 0.953 1_555 1_555
H8 C7 0.950 1_555 1_555
H9 C8 0.944 1_555 1_555
H10 C8 0.955 1_555 1_555
H11 C9 0.937 1_555 1_555
H12 C9 0.959 1_555 1_555
H13 C9 0.950 1_555 1_555
H14 C10 0.947 1_555 1_555
H15 C10 0.950 1_555 1_555
H16 C11 0.959 1_555 1_555
H17 C11 0.955 1_555 1_555
H18 C11 0.940 1_555 1_555
H19 C12 0.938 1_555 1_555
H20 C12 0.946 1_555 1_555
H21 C13 0.964 1_555 1_555
H22 C13 0.957 1_555 1_555
H23 C13 0.926 1_555 1_555
H24 C14 0.967 1_555 1_555
H25 C14 0.969 1_555 1_555
H26 C15 0.973 1_555 1_555
H27 C15 0.931 1_555 1_555
H28 C15 0.943 1_555 1_555
H29 C16 0.969 1_555 1_555
H30 C16 0.877 1_555 1_555
H31 C17 1.045 1_555 1_555
H32 C17 0.867 1_555 1_555
H33 C17 0.941 1_555 1_555
H34 C18 0.892 1_555 1_555
H35 C18 0.896 1_555 1_555
H36 C19 0.895 1_555 1_555
H37 C19 0.954 1_555 1_555
H38 C19 0.970 1_555 1_555
W2 S1 2.347 1_555 1_555
W2 S2 2.298 1_555 1_555
W3 S1 2.339 1_555 1_555
W3 S3 2.290 1_555 1_555
W3 S4 2.305 1_555 1_555
S6 P1 1.975 1_555 1_555
S8 P2 1.979 1_555 1_555
S10 P3 1.982 1_555 1_555
O2 C1 1.217 1_555 1_555
C6 C7 1.371 1_555 1_555
#END

data_CSD_CIF_VECROM
_audit_creation_date 2012-08-20
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD VECROM
_database_code_depnum_ccdc_archive 'CCDC 795275'
_chemical_formula_sum 'C12 H16 Cl2 Cu1 N4 O4'
_chemical_formula_moiety
;
C11 H10 Cl2 Cu1 N4 O2,C1 H4 O1,H2 O1
;
_journal_coden_Cambridge 9
_journal_volume 50
_journal_year 2011
_journal_page_first 12852
_journal_name_full 'Inorg.Chem. '
loop_
_publ_author_name
"D.S.Raja"
"N.S.P.Bhuvanesh"
"K.Natarajan"
_chemical_name_systematic
;
Dichloro-(2-((2-(oxo)-1,2-dihydroquinolin-3-yl)methylene)hydrazinecarboxamide)
-copper(ii) methanol solvate monohydrate
;
_cell_volume   3086.557
_exptl_crystal_colour 'green'
_exptl_crystal_density_diffrn 1.785
_exptl_crystal_description 'block'
_diffrn_ambient_temperature 110
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.0482
_refine_ls_wR_factor_gt 0.0482
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'C 2/c'
_symmetry_Int_Tables_number 15
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y,1/2-z
3 1/2+x,1/2+y,z
4 1/2-x,1/2+y,1/2-z
5 -x,-y,-z
6 x,-y,-1/2+z
7 -1/2-x,-1/2-y,-z
8 -1/2+x,-1/2-y,-1/2+z
_cell_length_a 19.295(4)
_cell_length_b 10.3068(16)
_cell_length_c 17.634(4)
_cell_angle_alpha 90
_cell_angle_beta 118.340(19)
_cell_angle_gamma 90
_cell_formula_units_Z 8
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
Cl 0.99
Cu 1.32
N 0.68
O 0.68
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Cu1 Cu 0.28643(5) 0.46334(7) 0.36237(5)
Cl1 Cl 0.25429(8) 0.61503(13) 0.43014(9)
Cl2 Cl 0.14591(8) 0.45041(13) 0.22483(9)
C1 C 0.3530(3) 0.3152(5) 0.2670(3)
H1 H 0.36250 0.23390 0.24820
C2 C 0.3673(3) 0.4321(5) 0.2320(4)
C3 C 0.3588(3) 0.5608(5) 0.2615(3)
C4 C 0.4080(3) 0.6553(5) 0.1700(3)
C5 C 0.4152(3) 0.5328(6) 0.1405(4)
C6 C 0.3939(3) 0.4228(6) 0.1726(4)
H2 H 0.39820 0.33930 0.15230
C7 C 0.4287(3) 0.7677(6) 0.1422(3)
H3 H 0.42310 0.85020 0.16270
C8 C 0.4573(3) 0.7571(6) 0.0843(4)
H4 H 0.47170 0.83320 0.06470
C9 C 0.4655(3) 0.6362(6) 0.0541(4)
H5 H 0.48550 0.63060 0.01420
C10 C 0.4451(3) 0.5259(6) 0.0814(4)
H6 H 0.45110 0.44390 0.06060
C11 C 0.2899(3) 0.2096(5) 0.4130(3)
N1 N 0.3278(3) 0.3163(4) 0.3232(3)
N2 N 0.3205(3) 0.2006(4) 0.3574(3)
H7 H 0.33880 0.12840 0.34420
N3 N 0.3804(3) 0.6624(4) 0.2303(3)
H8 H 0.37560 0.74530 0.24310
N4 N 0.2825(3) 0.1027(4) 0.4493(3)
H9 H 0.27240 0.13040 0.49150
H10 H 0.31050 0.03430 0.44720
O1 O 0.3325(2) 0.5851(3) 0.3138(2)
O2 O 0.2685(2) 0.3201(3) 0.4257(2)
O3 O 0.3565(3) 0.8605(4) 0.4453(3)
H11 H 0.34280 0.86760 0.39200
H12 H 0.32460 0.80140 0.44250
C12 C 0.4721(6) 0.8794(10) 0.6556(7)
H13 H 0.49610 0.83990 0.71300
H14 H 0.41500 0.88540 0.63310
H15 H 0.49390 0.96650 0.65940
O4 O 0.4873(4) 0.8076(6) 0.6037(5)
H16 H 0.49730 0.81000 0.56170
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Cu1 Cl1 2.227 1_555 1_555
Cl2 Cu1 2.647 1_555 1_555
C1 H1 0.950 1_555 1_555
C2 C1 1.439 1_555 1_555
C3 C2 1.462 1_555 1_555
C4 C5 1.397 1_555 1_555
C5 C6 1.413 1_555 1_555
C6 C2 1.371 1_555 1_555
H2 C6 0.951 1_555 1_555
C7 C4 1.388 1_555 1_555
H3 C7 0.950 1_555 1_555
C8 C7 1.376 1_555 1_555
H4 C8 0.950 1_555 1_555
C9 C8 1.393 1_555 1_555
H5 C9 0.951 1_555 1_555
C10 C5 1.412 1_555 1_555
H6 C10 0.950 1_555 1_555
C11 N2 1.367 1_555 1_555
N1 Cu1 1.984 1_555 1_555
N2 N1 1.373 1_555 1_555
H7 N2 0.900 1_555 1_555
N3 C3 1.338 1_555 1_555
H8 N3 0.900 1_555 1_555
N4 C11 1.316 1_555 1_555
H9 N4 0.901 1_555 1_555
H10 N4 0.900 1_555 1_555
O1 Cu1 1.955 1_555 1_555
O2 Cu1 1.978 1_555 1_555
O3 H11 0.850 1_555 1_555
H12 O3 0.851 1_555 1_555
C12 H13 0.980 1_555 1_555
H14 C12 0.980 1_555 1_555
H15 C12 0.980 1_555 1_555
O4 C12 1.314 1_555 1_555
H16 O4 0.850 1_555 1_555
C1 N1 1.295 1_555 1_555
C3 O1 1.271 1_555 1_555
C4 N3 1.399 1_555 1_555
C9 C10 1.363 1_555 1_555
C11 O2 1.267 1_555 1_555
#END

data_CSD_CIF_VEDSEC
_audit_creation_date 1990-09-07
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD VEDSEC
_chemical_formula_sum 'C26 H40 Cl1 Gd1 N6 O8'
_chemical_formula_moiety
;
C26 H32 Gd1 N6 O4 1+,Cl1 1-,4(H2 O1)
;
_journal_coden_Cambridge 4
_journal_volume 111
_journal_year 1989
_journal_page_first 7437
_journal_name_full 'J.Am.Chem.Soc. '
loop_
_publ_author_name
"P.H.Smith"
"J.R.Brainard"
"D.E.Morris"
"G.D.Jarvinen"
"R.R.Ryan"
_chemical_name_systematic
;
bis(Acetato-O,O')-(2,7,13,18-tetramethyl-3,6,14,17,23,24-hexa-azatricyclo(17.3
.1.1^8,12^)tetracosa-1(23),2,6,8,10,12(24),13,17,19,21-decaene)-gadolinium(iii
) chloride tetrahydrate
;
_cell_volume   1531.917
_exptl_crystal_colour 'colorless'
_exptl_crystal_density_diffrn 1.64
_diffrn_ambient_temperature ?
_diffrn_special_details
;
The study was carried out at room temperature,in the range 283-303K

;
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.036
_refine_ls_wR_factor_gt 0.036
_symmetry_cell_setting triclinic
_symmetry_space_group_name_H-M 'P -1'
_symmetry_Int_Tables_number 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,-z
_cell_length_a 10.032(2)
_cell_length_b 12.765(2)
_cell_length_c 13.668(3)
_cell_angle_alpha 69.190(9)
_cell_angle_beta 72.405(9)
_cell_angle_gamma 74.07(1)
_cell_formula_units_Z 2
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
Cl 0.99
Gd 1.74
N 0.68
O 0.68
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Gd1 Gd 0.19724(4) 0.30139(3) 0.26209(3)
Cl1 Cl 0.1815(2) 0.9042(2) 0.1189(2)
O1 O 0.2700(6) 0.4621(5) 0.2768(4)
O2 O 0.3111(6) 0.4523(4) 0.1134(4)
O3 O 0.0029(6) 0.1949(5) 0.3325(5)
O4 O 0.2151(6) 0.0902(5) 0.3324(4)
O5 O 0.3741(8) 0.8871(7) 0.2785(6)
O6 O 0.152(1) -0.014(1) 0.8745(5)
O7 O 0.448(1) 0.4383(8) 0.4166(8)
O8 O 0.478(1) 0.3474(7) 0.6355(8)
N1 N 0.0981(6) 0.3103(5) 0.1015(5)
N2 N 0.3643(6) 0.2068(5) 0.1132(5)
N3 N 0.4578(6) 0.2263(5) 0.2757(5)
N4 N 0.2581(7) 0.2355(5) 0.4525(5)
N5 N 0.0097(7) 0.3660(6) 0.4239(5)
N6 N -0.0279(7) 0.4516(5) 0.2177(5)
C1 C 0.1676(8) 0.2427(6) 0.0385(6)
C2 C 0.3194(8) 0.1967(6) 0.0394(6)
C3 C 0.407(1) 0.1441(8) -0.0473(7)
C4 C 0.5115(9) 0.1615(7) 0.1195(6)
C5 C 0.5583(8) 0.2284(7) 0.1721(7)
C6 C 0.5033(8) 0.1907(6) 0.3614(6)
C7 C 0.655(1) 0.1568(9) 0.3709(8)
C8 C 0.3907(8) 0.1854(6) 0.4633(6)
C9 C 0.423(1) 0.1326(7) 0.5637(7)
C10 C 0.315(1) 0.1331(8) 0.6531(7)
C11 C 0.179(1) 0.1872(7) 0.6422(6)
C12 C 0.1533(9) 0.2393(6) 0.5410(6)
C13 C 0.0124(9) 0.3105(7) 0.5216(6)
C14 C -0.112(1) 0.3159(8) 0.6142(7)
C15 C -0.1208(9) 0.4462(8) 0.4025(7)
C16 C -0.0872(9) 0.5240(7) 0.2895(7)
C17 C -0.1046(8) 0.4409(6) 0.1646(6)
C18 C -0.257(1) 0.4976(8) 0.1639(8)
C19 C -0.0373(8) 0.3634(6) 0.0975(6)
C20 C -0.1069(8) 0.3455(7) 0.0332(7)
C21 C -0.037(1) 0.2711(7) -0.0270(7)
C22 C 0.102(1) 0.2209(7) -0.0257(6)
C23 C 0.3201(8) 0.4997(6) 0.1767(7)
C24 C 0.390(1) 0.6012(7) 0.1329(7)
C25 C 0.084(1) 0.0991(7) 0.3453(6)
C26 C 0.023(1) -0.0051(8) 0.3719(7)
H1 H 0.32(1) 0.957(8) 0.311(8)
H2 H 0.33(1) 0.88(1) 0.25(1)
H3 H 0.06(1) 0.01(1) 0.858(9)
H4? H 0.16(2) -0.03(1) 0.91(1)
H5 H 0.46(1) 0.52(1) 0.41(1)
H6 H 0.39(2) 0.45(1) 0.40(1)
H7 H 0.55(1) 0.31(1) 0.61(1)
H8 H 0.47(1) 0.38(1) 0.56(1)
H9 H 0.44650 0.06680 -0.01520
H10 H 0.34880 0.14690 -0.09170
H11 H 0.48200 0.18460 -0.08930
H12 H 0.52150 0.08430 0.15990
H13 H 0.56910 0.16910 0.04800
H14 H 0.55790 0.30580 0.12650
H15 H 0.65210 0.19480 0.18180
H16 H 0.65900 0.13440 0.44270
H17 H 0.70140 0.09550 0.34020
H18 H 0.70220 0.22020 0.33040
H19 H 0.51690 0.09730 0.57080
H20 H 0.33230 0.09490 0.72400
H21 H 0.10370 0.18820 0.70460
H22 H -0.14310 0.39190 0.61790
H23 H -0.18720 0.29030 0.60630
H24 H -0.08450 0.26770 0.67960
H25 H -0.19120 0.40620 0.40850
H26 H -0.15460 0.49030 0.45070
H27 H -0.01890 0.56720 0.28190
H28 H -0.17060 0.57480 0.27040
H29 H -0.26370 0.57890 0.13900
H30 H -0.28870 0.47620 0.11580
H31 H -0.31420 0.47630 0.23350
H32 H -0.20150 0.38510 0.02970
H33 H -0.08570 0.25540 -0.06880
H34 H 0.15190 0.17110 -0.06780
H35 H 0.48670 0.58110 0.09600
H36 H 0.34130 0.66040 0.08230
H37 H 0.38860 0.62810 0.18900
H38 H -0.07680 0.01580 0.37850
H39 H 0.06460 -0.03970 0.31510
H40 H 0.04390 -0.05770 0.43680
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Gd1 O1 2.447 1_555 1_555
O1 C23 1.267 1_555 1_555
O2 Gd1 2.484 1_555 1_555
O3 Gd1 2.443 1_555 1_555
O4 Gd1 2.494 1_555 1_555
O5 H1 1.076 1_555 1_555
O6 H3 0.958 1_555 1_555
O7 H5 1.052 1_555 1_555
O8 H7 0.805 1_555 1_555
N1 Gd1 2.627 1_555 1_555
N2 Gd1 2.642 1_555 1_555
N3 Gd1 2.565 1_555 1_555
N4 Gd1 2.641 1_555 1_555
N5 Gd1 2.653 1_555 1_555
N6 Gd1 2.602 1_555 1_555
C1 N1 1.344 1_555 1_555
C2 N2 1.279 1_555 1_555
C3 C2 1.496 1_555 1_555
C4 N2 1.447 1_555 1_555
C5 N3 1.465 1_555 1_555
C6 N3 1.272 1_555 1_555
C7 C6 1.496 1_555 1_555
C8 N4 1.336 1_555 1_555
C9 C8 1.391 1_555 1_555
C10 C9 1.367 1_555 1_555
C11 C10 1.376 1_555 1_555
C12 N4 1.347 1_555 1_555
C13 N5 1.275 1_555 1_555
C14 C13 1.491 1_555 1_555
C15 N5 1.460 1_555 1_555
C16 N6 1.470 1_555 1_555
C17 N6 1.266 1_555 1_555
C18 C17 1.503 1_555 1_555
C19 N1 1.349 1_555 1_555
C20 C19 1.383 1_555 1_555
C21 C20 1.383 1_555 1_555
C22 C1 1.380 1_555 1_555
C23 O2 1.254 1_555 1_555
C24 C23 1.491 1_555 1_555
C25 O3 1.255 1_555 1_555
C26 C25 1.498 1_555 1_555
H2 O5 0.712 1_555 1_555
H6 O7 0.648 1_555 1_555
H8 O8 0.985 1_555 1_555
H9 C3 0.952 1_555 1_555
H10 C3 0.948 1_555 1_555
H11 C3 0.951 1_555 1_555
H12 C4 0.937 1_555 1_555
H13 C4 0.959 1_555 1_555
H14 C5 0.963 1_555 1_555
H15 C5 0.949 1_555 1_555
H16 C7 0.930 1_555 1_555
H17 C7 0.959 1_555 1_555
H18 C7 0.959 1_555 1_555
H19 C9 0.944 1_555 1_555
H20 C10 0.963 1_555 1_555
H21 C11 0.955 1_555 1_555
H22 C14 0.949 1_555 1_555
H23 C14 0.947 1_555 1_555
H24 C14 0.959 1_555 1_555
H25 C15 0.948 1_555 1_555
H26 C15 0.943 1_555 1_555
H27 C16 0.953 1_555 1_555
H28 C16 0.950 1_555 1_555
H29 C18 0.960 1_555 1_555
H30 C18 0.954 1_555 1_555
H31 C18 0.938 1_555 1_555
H32 C20 0.952 1_555 1_555
H33 C21 0.953 1_555 1_555
H34 C22 0.947 1_555 1_555
H35 C24 0.960 1_555 1_555
H36 C24 0.958 1_555 1_555
H37 C24 0.940 1_555 1_555
H38 C26 0.947 1_555 1_555
H39 C26 0.958 1_555 1_555
H40 C26 0.945 1_555 1_555
O4 C25 1.251 1_555 1_555
C1 C2 1.476 1_555 1_555
C4 C5 1.525 1_555 1_555
C6 C8 1.498 1_555 1_555
C11 C12 1.375 1_555 1_555
C12 C13 1.498 1_555 1_555
C15 C16 1.505 1_555 1_555
C17 C19 1.476 1_555 1_555
C21 C22 1.368 1_555 1_555
#END

data_CSD_CIF_VEFHAR
_audit_creation_date 2012-10-15
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD VEFHAR
_database_code_depnum_ccdc_archive 'CCDC 859077'
_chemical_formula_sum 'C28.5 H21 F4 N2 O3 Pt1'
_chemical_formula_moiety
;
C28 H18 F4 N2 O2 Pt1,0.5(C1 H4 O1),0.5(H2 O1)
;
_journal_coden_Cambridge 493
_journal_volume 53
_journal_year 2012
_journal_page_first 168
_journal_name_full 'Eur.J.Med.Chem. '
loop_
_publ_author_name
"M.Proetto"
"Wukun Liu"
"A.Hagenbach"
"U.Abram"
"R.Gust"
_chemical_name_systematic
;
(meso-3,4-bis(4-Fluorophenyl)-1,6-bis(5-fluoro-2-oxyphenyl)-2,5-diazahexa-1,5-
diene)-platinum(ii) methanol solvate hemihydrate
;
_cell_volume   2533.507
_exptl_crystal_colour 'yellow'
_exptl_crystal_density_diffrn 1.86
_exptl_crystal_description 'block'
_diffrn_ambient_temperature 200
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.0428
_refine_ls_wR_factor_gt 0.0428
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 21/c'
_symmetry_Int_Tables_number 14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,1/2+y,1/2-z
3 -x,-y,-z
4 x,-1/2-y,-1/2+z
_cell_length_a 12.075(2)
_cell_length_b 18.559(2)
_cell_length_c 11.839(2)
_cell_angle_alpha 90
_cell_angle_beta 107.27(1)
_cell_angle_gamma 90
_cell_formula_units_Z 4
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
F 0.64
N 0.68
O 0.68
Pt 1.36
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Pt1 Pt 0.55257(3) 0.919845(18) 0.46985(3)
F1 F 1.0091(5) 1.1323(3) 0.4462(5)
F2 F 1.0150(5) 0.9429(3) 1.1467(4)
F3 F 0.8744(6) 0.6154(3) 0.7743(5)
F4 F 0.0497(5) 0.7227(3) 0.3296(5)
O1 O 0.6056(5) 0.9776(3) 0.3574(5)
O2 O 0.4205(5) 0.8891(3) 0.3284(4)
N1 N 0.6764(6) 0.9498(3) 0.6067(6)
N2 N 0.5014(6) 0.8618(4) 0.5792(6)
C1 C 0.7036(9) 1.0141(4) 0.3871(7)
C2 C 0.7333(9) 1.0531(4) 0.2939(8)
H1 H 0.68230 1.05250 0.21760
C3 C 0.8334(9) 1.0901(5) 0.3161(9)
H2 H 0.85120 1.11400 0.25460
C4 C 0.9098(8) 1.0932(5) 0.4285(9)
C5 C 0.8861(8) 1.0601(4) 0.5205(8)
H3 H 0.93800 1.06380 0.59600
C6 C 0.7829(8) 1.0200(4) 0.5021(8)
C7 C 0.7614(8) 0.9904(4) 0.6057(7)
H4 H 0.81390 1.00190 0.67840
C8 C 0.6523(7) 0.9309(4) 0.7213(6)
H5 H 0.59730 0.96730 0.73140
C9 C 0.7538(7) 0.9345(4) 0.8324(7)
C10 C 0.8561(8) 0.8988(4) 0.8478(7)
H6 H 0.86600 0.87260 0.78450
C11 C 0.9435(8) 0.8995(4) 0.9499(8)
H7 H 1.01200 0.87440 0.95780
C12 C 0.9268(10) 0.9398(5) 1.0441(8)
C13 C 0.8255(9) 0.9743(5) 1.0358(8)
H8 H 0.81480 0.99840 1.10060
C14 C 0.7391(8) 0.9729(4) 0.9297(7)
H9 H 0.67010 0.99750 0.92200
C15 C 0.5849(8) 0.8591(4) 0.7015(7)
H10 H 0.53990 0.85670 0.75800
C16 C 0.6620(7) 0.7920(4) 0.7185(7)
C17 C 0.7209(8) 0.7741(4) 0.6403(8)
H11 H 0.71080 0.80200 0.57280
C18 C 0.7948(8) 0.7158(4) 0.6589(8)
H12 H 0.83730 0.70510 0.60710
C19 C 0.8030(9) 0.6746(5) 0.7554(8)
C20 C 0.7466(9) 0.6873(5) 0.8337(8)
H13 H 0.75480 0.65690 0.89820
C21 C 0.6743(9) 0.7478(4) 0.8166(7)
H14 H 0.63450 0.75840 0.87070
C22 C 0.4093(8) 0.8232(5) 0.5566(7)
H15 H 0.39530 0.79850 0.61930
C23 C 0.3269(8) 0.8153(4) 0.4433(8)
C24 C 0.2278(9) 0.7727(5) 0.4356(9)
H16 H 0.21930 0.75090 0.50330
C25 C 0.1460(9) 0.7634(5) 0.3319(10)
C26 C 0.1515(9) 0.7959(5) 0.2322(9)
H17 H 0.09180 0.78980 0.16220
C27 C 0.2457(9) 0.8381(5) 0.2337(9)
H18 H 0.24900 0.86080 0.16470
C28 C 0.3355(8) 0.8471(4) 0.3372(8)
O3 O 0.5144(14) 0.6139(8) 0.5564(13)
H19 H 0.48940 0.60900 0.48780
C29 C 0.5261(14) 0.5548(8) 0.6110(13)
H20 H 0.60500 0.54580 0.65400
H21 H 0.49770 0.51770 0.55320
H22 H 0.47960 0.55600 0.66440
O4 O 0.4375(16) 0.6299(8) 0.5941(14)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Pt1 O1 1.959 1_555 1_555
F1 C4 1.363 1_555 1_555
F2 C12 1.358 1_555 1_555
F3 C19 1.373 1_555 1_555
F4 C25 1.380 1_555 1_555
O1 C1 1.317 1_555 1_555
O2 Pt1 2.022 1_555 1_555
N1 Pt1 1.932 1_555 1_555
N2 Pt1 1.922 1_555 1_555
C1 C2 1.451 1_555 1_555
C2 H1 0.930 1_555 1_555
C3 C2 1.346 1_555 1_555
H2 C3 0.931 1_555 1_555
C4 C3 1.377 1_555 1_555
C5 C4 1.353 1_555 1_555
H3 C5 0.929 1_555 1_555
C6 C1 1.417 1_555 1_555
C7 N1 1.276 1_555 1_555
H4 C7 0.930 1_555 1_555
C8 N1 1.511 1_555 1_555
H5 C8 0.979 1_555 1_555
C9 C8 1.510 1_555 1_555
C10 C9 1.365 1_555 1_555
H6 C10 0.930 1_555 1_555
C11 C10 1.348 1_555 1_555
H7 C11 0.929 1_555 1_555
C12 C11 1.406 1_555 1_555
C13 C12 1.358 1_555 1_555
H8 C13 0.930 1_555 1_555
C14 C9 1.410 1_555 1_555
H9 C14 0.931 1_555 1_555
C15 N2 1.500 1_555 1_555
H10 C15 0.980 1_555 1_555
C16 C15 1.532 1_555 1_555
C17 C16 1.365 1_555 1_555
H11 C17 0.929 1_555 1_555
C18 C17 1.378 1_555 1_555
H12 C18 0.930 1_555 1_555
C19 C18 1.354 1_555 1_555
C20 C19 1.324 1_555 1_555
H13 C20 0.931 1_555 1_555
C21 C16 1.393 1_555 1_555
H14 C21 0.929 1_555 1_555
C22 N2 1.283 1_555 1_555
H15 C22 0.930 1_555 1_555
C23 C22 1.421 1_555 1_555
C24 C23 1.414 1_555 1_555
H16 C24 0.930 1_555 1_555
C25 C24 1.339 1_555 1_555
C26 C25 1.345 1_555 1_555
H17 C26 0.930 1_555 1_555
C27 C26 1.377 1_555 1_555
H18 C27 0.930 1_555 1_555
C28 O2 1.317 1_555 1_555
O3 H19 0.783 1_555 1_555
C29 O3 1.260 1_555 1_555
H20 C29 0.952 1_555 1_555
H21 C29 0.959 1_555 1_555
H22 C29 0.962 1_555 1_555
C5 C6 1.412 1_555 1_555
C6 C7 1.436 1_555 1_555
C8 C15 1.543 1_555 1_555
C13 C14 1.374 1_555 1_555
C20 C21 1.400 1_555 1_555
C23 C28 1.419 1_555 1_555
C27 C28 1.384 1_555 1_555
#END

data_CSD_CIF_VEHPAA
_audit_creation_date 2006-09-28
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD VEHPAA
_database_code_depnum_ccdc_archive 'CCDC 292789'
_chemical_formula_sum 'C21 H28 N1 O13 Re3'
_chemical_formula_moiety
;
C8 H20 N1 1+,C13 H8 O13 Re3 1-
;
_journal_coden_Cambridge 1220
_journal_volume 12
_journal_year 2006
_journal_page_first 4675
_journal_name_full 'Chem.-Eur.J. '
loop_
_publ_author_name
"M.Hinrichs"
"F.R.Hofbauer"
"P.Klufers"
_chemical_name_systematic
;
Tetraethylammonium 
(μ₃-methoxo)-(μ₃-propane-1,2,3-triolato)-nonacarbonyl-tri-rhenium(i)
;
_cell_volume   2748.815
_exptl_crystal_colour 'colorless'
_exptl_crystal_density_diffrn 2.564
_exptl_crystal_description 'block'
_diffrn_ambient_temperature 200
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.0422
_refine_ls_wR_factor_gt 0.0422
_symmetry_cell_setting orthorhombic
_symmetry_space_group_name_H-M 'P b c m'
_symmetry_Int_Tables_number 57
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,1/2+z
3 x,1/2-y,-z
4 -x,1/2+y,1/2-z
5 -x,-y,-z
6 x,y,-1/2-z
7 -x,-1/2+y,z
8 x,-1/2-y,-1/2+z
_cell_length_a 13.4042(2)
_cell_length_b 9.3686(2)
_cell_length_c 21.8892(5)
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
N 0.68
O 0.68
Re 1.35
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Re1 Re 0.31475(3) 0.72791(4) 0.326961(14)
Re2 Re 0.18002(5) 0.47926(6) 0.25000
O1 O 0.2988(6) 0.5031(7) 0.3157(3)
O2 O 0.4085(7) 0.6845(15) 0.25000
O3 O 0.2104(6) 0.7076(8) 0.25000
O4 O 0.4767(7) 0.7362(10) 0.4252(3)
O5 O 0.3307(7) 1.0544(9) 0.3333(4)
O6 O 0.1565(7) 0.7524(10) 0.4267(4)
O7 O 0.1476(13) 0.1589(13) 0.25000
O8 O 0.0205(7) 0.4810(11) 0.1505(4)
C1 C 0.3911(11) 0.4402(17) 0.3012(8)
H1 H 0.38120 0.33870 0.29020
H2 H 0.43600 0.44430 0.33710
C2 C 0.4362(16) 0.516(2) 0.25000
H3 H 0.51020 0.50310 0.25000
C3 C 0.124(1) 0.7999(14) 0.25000
H4 H 0.14570 0.89980 0.25000
H5 H 0.08380 0.78120 0.28660
H6 H 0.08380 0.78120 0.21340
C4 C 0.4159(8) 0.7295(13) 0.3885(5)
C5 C 0.3242(8) 0.9308(12) 0.3292(5)
C6 C 0.2169(8) 0.7419(12) 0.3898(5)
C7 C 0.1619(16) 0.2787(15) 0.25000
C8 C 0.0799(9) 0.4805(12) 0.1885(5)
N1 N 0.2125(10) 0.25000 0.50000
C9 C 0.1337(13) 0.1663(19) 0.4583(8)
H7 H 0.09180 0.23720 0.43670
H8 H 0.17080 0.11170 0.42690
C10 C 0.0634(17) 0.061(3) 0.4938(11)
H9 H 0.01750 0.01480 0.46500
H10 H 0.02510 0.11350 0.52450
H11 H 0.10380 -0.01270 0.51410
C11 C 0.2610(17) 0.155(2) 0.5393(11)
H12 H 0.20990 0.10330 0.56350
H13 H 0.30220 0.21040 0.56830
C12 C 0.3322(11) 0.0373(17) 0.5062(7)
H14 H 0.36150 -0.02570 0.53710
H15 H 0.38560 0.08630 0.48390
H16 H 0.29250 -0.01940 0.47750
Re1E Re 0.31475(3) 0.72791(4) 0.173039(14)
O1E O 0.2988(6) 0.5031(7) 0.1843(3)
O4E O 0.4767(7) 0.7362(10) 0.0748(3)
O5E O 0.3307(7) 1.0544(9) 0.1667(4)
O6E O 0.1565(7) 0.7524(10) 0.0733(4)
O8E O 0.0205(7) 0.4810(11) 0.3495(4)
C1E C 0.3911(11) 0.4402(17) 0.1988(8)
H1E H 0.38120 0.33870 0.20980
H2E H 0.43600 0.44430 0.16290
C4E C 0.4159(8) 0.7295(13) 0.1115(5)
C5E C 0.3242(8) 0.9308(12) 0.1708(5)
C6E C 0.2169(8) 0.7419(12) 0.1102(5)
C8E C 0.0799(9) 0.4805(12) 0.3115(5)
C9B C 0.1337(13) 0.3337(19) 0.5417(8)
H7B H 0.09180 0.26280 0.56330
H8B H 0.17080 0.38830 0.57310
C10B C 0.0634(17) 0.439(3) 0.5062(11)
H9B H 0.01750 0.48520 0.53500
H10B H 0.02510 0.38650 0.47550
H11B H 0.10380 0.51270 0.48590
C11B C 0.2610(17) 0.345(2) 0.4607(11)
H12B H 0.20990 0.39670 0.43650
H13B H 0.30220 0.28960 0.43170
C12B C 0.3322(11) 0.4627(17) 0.4938(7)
H14B H 0.36150 0.52570 0.46290
H15B H 0.38560 0.41370 0.51610
H16B H 0.29250 0.51940 0.52250
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Re1 O1 2.131 1_555 1_555
Re2 O1 2.157 1_555 1_555
O1 C1 1.407 1_555 1_555
O2 Re1 2.141 1_555 1_555
O3 Re1 2.198 1_555 1_555
O4 C4 1.146 1_555 1_555
O5 C5 1.165 1_555 1_555
O6 C6 1.148 1_555 1_555
O7 C7 1.139 1_555 1_555
O8 C8 1.151 1_555 1_555
C1 H1 0.990 1_555 1_555
H2 C1 0.991 1_555 1_555
C2 O2 1.622 1_555 1_555
H3 C2 0.999 1_555 1_555
C3 O3 1.445 1_555 1_555
H4 C3 0.980 1_555 1_555
H5 C3 0.981 1_555 1_555
H6 C3 0.981 1_555 1_555
C4 Re1 1.911 1_555 1_555
C5 Re1 1.906 1_555 1_555
C6 Re1 1.905 1_555 1_555
C7 Re2 1.895 1_555 1_555
C8 Re2 1.901 1_555 1_555
N1 C9 1.601 1_555 1_555
C9 H7 0.990 1_555 1_555
H8 C9 0.991 1_555 1_555
C10 C9 1.570 1_555 1_555
H9 C10 0.981 1_555 1_555
H10 C10 0.978 1_555 1_555
H11 C10 0.984 1_555 1_555
C11 N1 1.398 1_555 1_555
H12 C11 0.992 1_555 1_555
H13 C11 0.989 1_555 1_555
C12 C11 1.628 1_555 1_555
H14 C12 0.980 1_555 1_555
H15 C12 0.980 1_555 1_555
H16 C12 0.980 1_555 1_555
Re1E O2 2.141 1_555 1_555
O1E Re2 2.157 1_555 1_555
O4E C4E 1.146 1_555 1_555
O5E C5E 1.165 1_555 1_555
O6E C6E 1.148 1_555 1_555
O8E C8E 1.151 1_555 1_555
C1E C2 1.458 1_555 1_555
H1E C1E 0.990 1_555 1_555
H2E C1E 0.991 1_555 1_555
C4E Re1E 1.911 1_555 1_555
C5E Re1E 1.906 1_555 1_555
C6E Re1E 1.905 1_555 1_555
C8E Re2 1.901 1_555 1_555
C9B N1 1.601 1_555 1_555
H7B C9B 0.990 1_555 1_555
H8B C9B 0.991 1_555 1_555
C10B C9B 1.570 1_555 1_555
H9B C10B 0.981 1_555 1_555
H10B C10B 0.978 1_555 1_555
H11B C10B 0.984 1_555 1_555
C11B N1 1.398 1_555 1_555
H12B C11B 0.992 1_555 1_555
H13B C11B 0.989 1_555 1_555
C12B C11B 1.628 1_555 1_555
H14B C12B 0.980 1_555 1_555
H15B C12B 0.980 1_555 1_555
H16B C12B 0.980 1_555 1_555
Re2 O3 2.178 1_555 1_555
O3 Re1E 2.198 1_555 1_555
C1 C2 1.458 1_555 1_555
Re1E O1E 2.131 1_555 1_555
O1E C1E 1.407 1_555 1_555
#END

data_CSD_CIF_VIMLIN
_audit_creation_date 2008-01-22
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD VIMLIN
_database_code_depnum_ccdc_archive 'CCDC 236159'
_chemical_formula_sum 'C18 H21 Cl2 N1 O2'
_chemical_formula_moiety
;
C18 H21 Cl1 N1 O2 1+,Cl1 1-
;
_journal_coden_Cambridge 206
_journal_volume 35
_journal_year 2005
_journal_page_first 357
_journal_name_full 'Synth.Commun. '
loop_
_publ_author_name
"T.Mancilla"
"L.S.Zamudio-Rivera"
"H.I.Beltran"
"L.Carrillo"
"N.Farfan"
_chemical_name_systematic
;
(2R,4S,5S,6S)-2-(4'-chlorophenyl)-4,5-dimethyl-6-phenylmorpholin-4-ium-2-ol 
chloride
;
_chemical_name_common
;
(2R,4S,5S,6S)-2-(4'-chlorophenyl)-4,5-dimethyl-6-phenylmorpholin-2-ol 
hydrochloride
;
_chemical_melting_point 455.15
_cell_volume   1812.091
_exptl_crystal_colour 'colorless'
_exptl_special_details
;
Melts with decomposition.
The cationic H atom has been assigned to the N atom although its actual 
position is unclear
;
_exptl_crystal_description 'Rectangular'
_exptl_crystal_preparation 'acetone/ethanol'
_diffrn_ambient_temperature 293
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.0455
_refine_ls_wR_factor_gt 0.0455
_symmetry_cell_setting orthorhombic
_symmetry_space_group_name_H-M 'P 21 21 21'
_symmetry_Int_Tables_number 19
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2+x,1/2-y,1/2-z
3 1/2-x,1/2+y,-z
4 -x,-y,1/2+z
_cell_length_a 6.856(1)
_cell_length_b 12.097(2)
_cell_length_c 21.849(4)
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
Cl 0.99
N 0.68
O 0.68
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Cl1 Cl -0.1629(5) -1.1000(2) -0.51666(10)
O1 O -0.5462(6) -1.1017(3) -0.2418(2)
O2 O -0.8413(6) -1.0907(3) -0.2935(2)
H1 H -0.8347(6) -1.1595(3) -0.3010(2)
C1 C -0.6354(10) -1.0942(5) -0.1834(3)
H2 H -0.7625(10) -1.1274(5) -0.1851(3)
C2 C -0.5307(11) -1.0639(5) -0.3471(3)
N1 N -0.7538(7) -0.9053(4) -0.2125(2)
C3 C -0.5085(10) -1.1600(5) -0.1404(3)
C4 C -0.6544(10) -0.9735(5) -0.1636(3)
H3 H -0.5254(10) -0.9450(5) -0.1571(3)
C5 C -0.6697(10) -0.9259(5) -0.2742(3)
H4 H -0.7524(10) -0.8917(5) -0.3042(3)
H5 H -0.5433(10) -0.8920(5) -0.2767(3)
C6 C -0.6514(9) -1.0479(5) -0.2886(3)
C7 C -0.2706(14) -1.2814(7) -0.0617(4)
H6 H -0.1863(14) -1.3241(7) -0.0358(4)
C8 C -0.7298(10) -0.7844(5) -0.1995(3)
H7 H -0.7931(10) -0.7430(5) -0.2313(3)
H8 H -0.5936(10) -0.7660(5) -0.1986(3)
H9 H -0.7878(10) -0.7666(5) -0.1608(3)
C9 C -0.5829(12) -1.2471(5) -0.1061(3)
H10 H -0.7187(12) -1.2655(5) -0.1093(3)
C10 C -0.2244(12) -1.0436(6) -0.3982(4)
H11 H -0.0898(12) -1.0218(6) -0.3994(4)
C11 C -0.7707(12) -0.9625(6) -0.1047(3)
H12 H -0.7764(12) -0.8857(6) -0.0936(3)
H13 H -0.7081(12) -1.0034(6) -0.0725(3)
H14 H -0.9005(12) -0.9902(6) -0.1106(3)
C12 C -0.3363(11) -1.0321(6) -0.3450(3)
H15 H -0.2805(11) -1.0021(6) -0.3083(3)
C13 C -0.6115(13) -1.1086(6) -0.3998(3)
H16 H -0.7457(13) -1.1312(6) -0.3988(3)
C14 C -0.3158(12) -1.1363(6) -0.1332(4)
H17 H -0.2598(12) -1.0767(6) -0.1562(4)
C15 C -0.4637(13) -1.3074(6) -0.0675(3)
H18 H -0.5175(13) -1.3669(6) -0.0438(3)
C16 C -0.3093(18) -1.0876(7) -0.4511(4)
C17 C -0.1976(12) -1.1941(7) -0.0954(4)
H19 H -0.0628(12) -1.1738(7) -0.0915(4)
C18 C -0.5008(18) -1.1192(7) -0.4513(4)
H20 H -0.5590(18) -1.1476(7) -0.4881(4)
Cl2 Cl -1.1888(2) -0.85109(15) -0.21159(10)
H21? H -1.27300 -1.08650 -0.16040
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Cl1 C16 1.755 1_555 1_555
O1 C1 1.418 1_555 1_555
O2 H1 0.849 1_555 1_555
C1 H2 0.960 1_555 1_555
C2 C6 1.535 1_555 1_555
N1 C4 1.512 1_555 1_555
C3 C1 1.508 1_555 1_555
C4 C1 1.528 1_555 1_555
H3 C4 0.960 1_555 1_555
C5 N1 1.487 1_555 1_555
H4 C5 0.960 1_555 1_555
H5 C5 0.960 1_555 1_555
C6 O1 1.410 1_555 1_555
C7 H6 0.960 1_555 1_555
C8 N1 1.499 1_555 1_555
H7 C8 0.960 1_555 1_555
H8 C8 0.960 1_555 1_555
H9 C8 0.959 1_555 1_555
C9 C3 1.390 1_555 1_555
H10 C9 0.960 1_555 1_555
C10 H11 0.960 1_555 1_555
C11 C4 1.520 1_555 1_555
H12 C11 0.961 1_555 1_555
H13 C11 0.961 1_555 1_555
H14 C11 0.960 1_555 1_555
C12 C2 1.388 1_555 1_555
H15 C12 0.960 1_555 1_555
C13 C2 1.387 1_555 1_555
H16 C13 0.960 1_555 1_555
C14 C3 1.361 1_555 1_555
H17 C14 0.959 1_555 1_555
C15 C7 1.367 1_555 1_555
H18 C15 0.960 1_555 1_555
C16 C10 1.399 1_555 1_555
C17 C7 1.381 1_555 1_555
H19 C17 0.960 1_555 1_555
C18 C13 1.363 1_555 1_555
H20 C18 0.961 1_555 1_555
O2 C6 1.405 1_555 1_555
C5 C6 1.514 1_555 1_555
C9 C15 1.382 1_555 1_555
C10 C12 1.400 1_555 1_555
C14 C17 1.352 1_555 1_555
C16 C18 1.367 1_555 1_555
#END

data_CSD_CIF_VIWNAQ
_audit_creation_date 2001-12-11
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD VIWNAQ
_database_code_depnum_ccdc_archive 'CCDC 150782'
_chemical_formula_sum 'C37 H36 F12 N6 O5 P2 Ru1'
_chemical_formula_moiety
;
C36 H32 N6 O4 Ru1 2+,2(F6 P1 1-),C1 H4 O1
;
_journal_coden_Cambridge 155
_journal_volume 318
_journal_year 2001
_journal_page_first 103
_journal_name_full 'Inorg.Chim.Acta '
loop_
_publ_author_name
"Xiao-Juan Yang"
"C.Janiak"
"J.Heinze"
"F.Drepper"
"P.Mayer"
"H.Piotrowski"
"P.Klufers"
_chemical_name_systematic
;
(bis(2,2'-Bipyridine)-(diethyl-2,2'-biypridine-5,5'-dicarboxylate)-ruthenium(i
i)) bis(hexafluorophosphate) methanol solvate
;
_cell_volume   4092.551
_exptl_crystal_colour 'brown'
_exptl_crystal_density_diffrn 1.68
_exptl_crystal_description 'prismatic'
_diffrn_ambient_temperature 200
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.0464
_refine_ls_wR_factor_gt 0.0464
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 21/c'
_symmetry_Int_Tables_number 14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 x,1/2-y,1/2+z
3 -x,-y,-z
4 -x,-1/2+y,-1/2-z
_cell_length_a 14.2786(9)
_cell_length_b 21.1701(15)
_cell_length_c 13.6299(9)
_cell_angle_alpha 90
_cell_angle_beta 96.622(8)
_cell_angle_gamma 90
_cell_formula_units_Z 4
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
F 0.64
N 0.68
O 0.68
P 1.05
Ru 1.40
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Ru1 Ru 0.30191(3) 0.038339(16) 0.73269(3)
N1 N 0.4214(3) -0.00554(16) 0.6960(3)
C1 C 0.4297(3) -0.0380(2) 0.6124(4)
H1 H 0.37710 -0.04010 0.56310
C2 C 0.5116(4) -0.0683(3) 0.5961(4)
H2 H 0.51540 -0.09060 0.53630
C3 C 0.5882(4) -0.0657(3) 0.6675(4)
H3 H 0.64500 -0.08720 0.65870
C4 C 0.5804(3) -0.0312(2) 0.7518(4)
H4 H 0.63280 -0.02820 0.80130
C5 C 0.4979(3) -0.0014(2) 0.7647(3)
C6 C 0.4825(3) 0.0350(2) 0.8527(3)
C7 C 0.5543(3) 0.0536(2) 0.9248(4)
H5 H 0.61800 0.04290 0.91880
C8 C 0.5318(4) 0.0877(2) 1.0047(4)
H6 H 0.58030 0.10180 1.05340
C9 C 0.4393(4) 0.1013(2) 1.0142(4)
H7 H 0.42270 0.12290 1.07080
C10 C 0.3717(3) 0.0831(2) 0.9405(4)
H8 H 0.30770 0.09290 0.94650
N2 N 0.3921(2) 0.05183(16) 0.8596(3)
N3 N 0.2419(3) -0.04063(17) 0.7870(3)
C11 C 0.2753(3) -0.1000(2) 0.7871(4)
H9 H 0.33510 -0.10710 0.76510
C12 C 0.2267(4) -0.1508(2) 0.8176(4)
H10 H 0.25290 -0.19210 0.81710
C13 C 0.1401(4) -0.1414(3) 0.8487(5)
H11 H 0.10460 -0.17630 0.86800
C14 C 0.1048(4) -0.0813(3) 0.8517(5)
H12 H 0.04500 -0.07410 0.87360
C15 C 0.1575(3) -0.0309(2) 0.8223(4)
C16 C 0.1286(3) 0.0350(3) 0.8250(4)
C17 C 0.0488(4) 0.0552(3) 0.8624(5)
H13 H 0.00970 0.02550 0.89040
C18 C 0.0245(4) 0.1183(3) 0.8600(5)
H14 H -0.03100 0.13240 0.88540
C19 C 0.0819(4) 0.1596(3) 0.8204(5)
H15 H 0.06710 0.20340 0.81800
C20 C 0.1619(4) 0.1380(2) 0.7836(4)
H16 H 0.20180 0.16750 0.75620
N4 N 0.1852(3) 0.07627(17) 0.7855(3)
N5 N 0.2272(2) 0.03356(17) 0.5952(3)
C21 C 0.1695(3) -0.0128(2) 0.5621(4)
H17 H 0.16400 -0.04840 0.60350
C22 C 0.1166(3) -0.0119(2) 0.4701(4)
C23 C 0.1238(3) 0.0404(3) 0.4116(4)
H18 H 0.08710 0.04300 0.34900
C24 C 0.1838(3) 0.0885(2) 0.4432(4)
H19 H 0.18950 0.12450 0.40270
C25 C 0.2359(3) 0.0840(2) 0.5350(3)
C26 C 0.3046(3) 0.1319(2) 0.5757(3)
C27 C 0.3299(3) 0.1845(2) 0.5248(4)
H20 H 0.30250 0.19180 0.45890
C28 C 0.3952(4) 0.2262(2) 0.5704(4)
H21 H 0.41330 0.26250 0.53610
C29 C 0.4340(3) 0.2151(2) 0.6664(4)
C30 C 0.4074(3) 0.1611(2) 0.7125(4)
H22 H 0.43500 0.15270 0.77790
N6 N 0.3441(3) 0.11970(16) 0.6694(3)
C31 C 0.0545(3) -0.0657(3) 0.4365(4)
O1 O -0.0006(3) -0.06352(19) 0.3630(3)
O2 O 0.0661(2) -0.11446(17) 0.4965(3)
C32 C 0.0154(4) -0.1714(3) 0.4634(5)
H23 H 0.03430 -0.18560 0.39940
H24 H -0.05340 -0.16370 0.45540
C33 C 0.0407(6) -0.2192(3) 0.5404(6)
H25 H 0.10930 -0.22460 0.54990
H26 H 0.01070 -0.25950 0.52010
H27 H 0.01890 -0.20530 0.60250
C34 C 0.5046(3) 0.2588(2) 0.7189(4)
O3 O 0.5322(2) 0.30621(16) 0.6831(3)
O4 O 0.5311(3) 0.23877(15) 0.8094(3)
C35 C 0.6090(4) 0.2720(3) 0.8665(5)
H28 H 0.65550 0.28580 0.82240
H29 H 0.58500 0.30980 0.89820
C36 C 0.6531(5) 0.2299(3) 0.9407(5)
H30 H 0.60820 0.21910 0.98730
H31 H 0.70830 0.25060 0.97630
H32 H 0.67290 0.19130 0.90920
P1 P 0.17534(10) 0.32820(7) 0.66936(12)
F1 F 0.2482(4) 0.3425(2) 0.5960(5)
F2 F 0.1009(4) 0.3167(2) 0.7430(4)
F3 F 0.2518(4) 0.3071(3) 0.7532(4)
F4 F 0.1859(4) 0.39815(18) 0.7102(3)
F5 F 0.0944(4) 0.3499(3) 0.5902(4)
F6 F 0.1688(3) 0.25829(17) 0.6318(3)
P2 P 0.69987(13) 0.12587(8) 0.65272(15)
F7 F 0.7222(4) 0.1327(2) 0.5414(4)
F8 F 0.6663(4) 0.1150(2) 0.7556(4)
F9 F 0.7140(5) 0.0537(2) 0.6420(6)
F10 F 0.8018(4) 0.1307(5) 0.6855(5)
F11 F 0.6788(5) 0.19652(19) 0.6616(4)
F12 F 0.5946(4) 0.1151(4) 0.6127(6)
O5 O 0.8222(8) 0.0328(8) 0.9014(11)
H33 H 0.80840 0.06990 0.91640
C37 C 0.7720(7) -0.0048(5) 0.9406(8)
H34 H 0.81070 -0.02900 0.99150
H35 H 0.74180 -0.03390 0.89050
H36 H 0.72340 0.01840 0.97090
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Ru1 N1 2.054 1_555 1_555
N1 C1 1.348 1_555 1_555
C1 H1 0.949 1_555 1_555
C2 C1 1.374 1_555 1_555
H2 C2 0.949 1_555 1_555
C3 C2 1.379 1_555 1_555
H3 C3 0.950 1_555 1_555
C4 C3 1.377 1_555 1_555
H4 C4 0.950 1_555 1_555
C5 N1 1.357 1_555 1_555
C6 C5 1.463 1_555 1_555
C7 C6 1.393 1_555 1_555
H5 C7 0.950 1_555 1_555
C8 C7 1.375 1_555 1_555
H6 C8 0.950 1_555 1_555
C9 C8 1.372 1_555 1_555
H7 C9 0.950 1_555 1_555
C10 C9 1.366 1_555 1_555
H8 C10 0.950 1_555 1_555
N2 Ru1 2.054 1_555 1_555
N3 Ru1 2.055 1_555 1_555
C11 N3 1.344 1_555 1_555
H9 C11 0.949 1_555 1_555
C12 C11 1.370 1_555 1_555
H10 C12 0.951 1_555 1_555
C13 C12 1.367 1_555 1_555
H11 C13 0.950 1_555 1_555
C14 C13 1.371 1_555 1_555
H12 C14 0.949 1_555 1_555
C15 N3 1.364 1_555 1_555
C16 C15 1.457 1_555 1_555
C17 C16 1.369 1_555 1_555
H13 C17 0.950 1_555 1_555
C18 C17 1.380 1_555 1_555
H14 C18 0.949 1_555 1_555
C19 C18 1.353 1_555 1_555
H15 C19 0.951 1_555 1_555
C20 C19 1.378 1_555 1_555
H16 C20 0.950 1_555 1_555
N4 Ru1 2.053 1_555 1_555
N5 Ru1 2.049 1_555 1_555
C21 N5 1.327 1_555 1_555
H17 C21 0.950 1_555 1_555
C22 C21 1.387 1_555 1_555
C23 C22 1.375 1_555 1_555
H18 C23 0.950 1_555 1_555
C24 C23 1.368 1_555 1_555
H19 C24 0.950 1_555 1_555
C25 N5 1.361 1_555 1_555
C26 C25 1.474 1_555 1_555
C27 C26 1.382 1_555 1_555
H20 C27 0.950 1_555 1_555
C28 C27 1.379 1_555 1_555
H21 C28 0.951 1_555 1_555
C29 C28 1.381 1_555 1_555
C30 C29 1.379 1_555 1_555
H22 C30 0.949 1_555 1_555
N6 Ru1 2.048 1_555 1_555
C31 C22 1.483 1_555 1_555
O1 C31 1.201 1_555 1_555
O2 C31 1.315 1_555 1_555
C32 O2 1.451 1_555 1_555
H23 C32 0.989 1_555 1_555
H24 C32 0.989 1_555 1_555
C33 C32 1.473 1_555 1_555
H25 C33 0.980 1_555 1_555
H26 C33 0.980 1_555 1_555
H27 C33 0.980 1_555 1_555
C34 C29 1.489 1_555 1_555
O3 C34 1.202 1_555 1_555
O4 C34 1.318 1_555 1_555
C35 O4 1.462 1_555 1_555
H28 C35 0.990 1_555 1_555
H29 C35 0.989 1_555 1_555
C36 C35 1.438 1_555 1_555
H30 C36 0.980 1_555 1_555
H31 C36 0.980 1_555 1_555
H32 C36 0.980 1_555 1_555
P1 F1 1.554 1_555 1_555
F2 P1 1.563 1_555 1_555
F3 P1 1.552 1_555 1_555
F4 P1 1.583 1_555 1_555
F5 P1 1.557 1_555 1_555
F6 P1 1.565 1_555 1_555
P2 F7 1.593 1_555 1_555
F8 P2 1.550 1_555 1_555
F9 P2 1.550 1_555 1_555
F10 P2 1.476 1_555 1_555
F11 P2 1.533 1_555 1_555
F12 P2 1.556 1_555 1_555
O5 H33 0.841 1_555 1_555
C37 O5 1.233 1_555 1_555
H34 C37 0.980 1_555 1_555
H35 C37 0.982 1_555 1_555
H36 C37 0.980 1_555 1_555
C4 C5 1.365 1_555 1_555
C6 N2 1.353 1_555 1_555
C10 N2 1.346 1_555 1_555
C14 C15 1.391 1_555 1_555
C16 N4 1.344 1_555 1_555
C20 N4 1.348 1_555 1_555
C24 C25 1.383 1_555 1_555
C26 N6 1.360 1_555 1_555
C30 N6 1.345 1_555 1_555
#END

data_CSD_CIF_VOCCAS
_audit_creation_date 2008-08-21
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD VOCCAS
_database_code_depnum_ccdc_archive 'CCDC 630920'
_chemical_formula_sum 'C35 H40 P2 Pt1'
_chemical_formula_moiety
;
C35 H40 P2 Pt1
;
_journal_coden_Cambridge 222
_journal_year 2008
_journal_page_first 2228
_journal_name_full 'Dalton Trans. '
loop_
_publ_author_name
"A.Sivaramakrishna"
"Hong Su"
"J.R.Moss"
_chemical_name_systematic
;
(But-3-enyl)-(1,2-bis(diphenylphosphino)ethane)-(pent-4-enyl)-platinum(ii)
;
_chemical_melting_point 435
_cell_volume   1515.388
_exptl_crystal_colour 'light yellow'
_exptl_crystal_density_diffrn 1.573
_exptl_special_details
;
Melts with decomposition.

;
_exptl_crystal_description 'prism'
_exptl_crystal_preparation 'dichloromethane/hexane'
_diffrn_ambient_temperature 113
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.036
_refine_ls_wR_factor_gt 0.036
_symmetry_cell_setting triclinic
_symmetry_space_group_name_H-M 'P -1'
_symmetry_Int_Tables_number 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,-z
_cell_length_a 10.2728(2)
_cell_length_b 10.9231(2)
_cell_length_c 13.9720(2)
_cell_angle_alpha 82.127(1)
_cell_angle_beta 77.640(1)
_cell_angle_gamma 85.733(1)
_cell_formula_units_Z 2
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
P 1.05
Pt 1.50
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Pt1 Pt 0.75732(2) 0.846772(19) 0.238285(14)
P1 P 0.60384(15) 0.78923(13) 0.15946(10)
P2 P 0.64173(14) 1.03380(13) 0.23896(10)
C1 C 0.8006(7) 1.1161(6) 0.0572(5)
H1 H 0.81800 1.03050 0.05150
C2 C 0.6626(6) 0.7249(5) 0.0432(4)
C3 C 0.7176(6) 1.1532(5) 0.1423(4)
C4 C 0.5070(6) 0.9292(5) 0.1220(4)
H2 H 0.55680 0.97340 0.05990
H3 H 0.42090 0.90620 0.11020
C5 C 0.4626(7) 1.1238(6) 0.4005(5)
H4 H 0.39320 1.09500 0.37530
C6 C 0.4815(6) 1.0142(5) 0.2042(4)
H5 H 0.41730 0.97690 0.26230
H6 H 0.44320 1.09560 0.18040
C7 C 0.4816(6) 0.6792(5) 0.2296(4)
C8 C 0.7975(7) 0.7336(6) -0.0021(4)
H7 H 0.85640 0.76940 0.02890
C9 C 0.3446(7) 0.7066(7) 0.2500(5)
H8 H 0.30900 0.78320 0.22300
C10 C 0.4457(7) 0.4812(6) 0.3290(4)
H9 H 0.48080 0.40420 0.35570
C11 C 0.5771(7) 0.6730(5) -0.0034(4)
H10 H 0.48510 0.66790 0.02640
C12 C 0.8573(7) 1.2031(6) -0.0188(5)
H11 H 0.91300 1.17670 -0.07660
C13 C 0.3105(8) 0.5089(6) 0.3503(5)
H12 H 0.25210 0.45140 0.39220
C14 C 0.5299(6) 0.5655(5) 0.2689(4)
H13 H 0.62300 0.54540 0.25400
C15 C 0.5943(6) 1.1114(5) 0.3493(4)
C16 C 0.4311(8) 1.1774(6) 0.4875(5)
H14 H 0.34070 1.18430 0.52130
C17 C 0.2602(7) 0.6200(8) 0.3107(6)
H15 H 0.16660 0.63810 0.32470
C18 C 0.8639(6) 0.6706(5) 0.2401(4)
H16 H 0.83500 0.62170 0.19440
H17 H 0.96050 0.68300 0.21650
C19 C 0.6964(6) 1.2786(5) 0.1497(4)
H18 H 0.64220 1.30520 0.20790
C20 C 0.6262(7) 0.6287(6) -0.0930(5)
H19 H 0.56800 0.59230 -0.12430
C21 C 0.7606(7) 0.6375(6) -0.1374(4)
H20 H 0.79380 0.60710 -0.19900
C22 C 0.7537(6) 1.3660(6) 0.0731(5)
H21 H 0.73770 1.45170 0.07900
C23 C 0.8338(6) 1.3284(6) -0.0116(5)
H22 H 0.87230 1.38780 -0.06420
C24 C 0.8453(7) 0.6895(7) -0.0928(5)
H23 H 0.93680 0.69570 -0.12360
C25 C 0.9068(6) 0.9027(6) 0.3060(6)
H24 H 0.86210 0.93570 0.36790
H25 H 0.96210 0.82850 0.32420
C26 C 0.6916(8) 1.1537(8) 0.3893(5)
H26 H 0.78240 1.14530 0.35690
C27 C 0.5275(9) 1.2198(7) 0.5248(5)
H27 H 0.50490 1.25730 0.58400
C28 C 0.9975(6) 0.9979(8) 0.2448(7)
H28 H 0.94410 1.07550 0.23240
H29 H 1.03600 0.96890 0.18010
C29 C 0.6594(10) 1.2087(9) 0.4765(6)
H30 H 0.72780 1.23820 0.50240
C30 C 0.8399(7) 0.5989(5) 0.3437(5)
H31 H 0.87890 0.64230 0.38780
H32 H 0.74280 0.59470 0.37070
C31 C 0.9027(10) 0.4687(6) 0.3405(7)
H33 H 0.83220 0.41310 0.33770
H34 H 0.96950 0.46830 0.27780
C32 C 1.1108(9) 1.026(1) 0.2917(7)
H35 H 1.19570 1.03470 0.24870
C33 C 0.9706(10) 0.4124(8) 0.4239(7)
H36 H 0.99290 0.46830 0.46370
C34 C 1.1059(12) 1.0389(10) 0.3799(6)
H37 H 1.02380 1.03130 0.42650
H38 H 1.18430 1.05640 0.40040
C35 C 1.0001(11) 0.3005(8) 0.4455(8)
H39 H 0.98000 0.24080 0.40810
H40 H 1.04270 0.27510 0.49950
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Pt1 P1 2.275 1_555 1_555
P1 C2 1.824 1_555 1_555
P2 Pt1 2.285 1_555 1_555
C1 H1 0.950 1_555 1_555
C2 C8 1.399 1_555 1_555
C3 P2 1.830 1_555 1_555
C4 P1 1.838 1_555 1_555
H2 C4 0.990 1_555 1_555
H3 C4 0.990 1_555 1_555
C5 H4 0.950 1_555 1_555
C6 P2 1.848 1_555 1_555
H5 C6 0.990 1_555 1_555
H6 C6 0.989 1_555 1_555
C7 P1 1.832 1_555 1_555
C8 H7 0.949 1_555 1_555
C9 C7 1.393 1_555 1_555
H8 C9 0.950 1_555 1_555
C10 H9 0.950 1_555 1_555
C11 C2 1.392 1_555 1_555
H10 C11 0.950 1_555 1_555
C12 C1 1.382 1_555 1_555
H11 C12 0.951 1_555 1_555
C13 C10 1.376 1_555 1_555
H12 C13 0.950 1_555 1_555
C14 C7 1.389 1_555 1_555
H13 C14 0.950 1_555 1_555
C15 P2 1.819 1_555 1_555
C16 C5 1.387 1_555 1_555
H14 C16 0.950 1_555 1_555
C17 C9 1.398 1_555 1_555
H15 C17 0.951 1_555 1_555
C18 Pt1 2.142 1_555 1_555
H16 C18 0.990 1_555 1_555
H17 C18 0.990 1_555 1_555
C19 C3 1.385 1_555 1_555
H18 C19 0.950 1_555 1_555
C20 C11 1.384 1_555 1_555
H19 C20 0.950 1_555 1_555
C21 C20 1.392 1_555 1_555
H20 C21 0.950 1_555 1_555
C22 C19 1.392 1_555 1_555
H21 C22 0.950 1_555 1_555
C23 C12 1.386 1_555 1_555
H22 C23 0.949 1_555 1_555
C24 C8 1.395 1_555 1_555
H23 C24 0.950 1_555 1_555
C25 Pt1 2.132 1_555 1_555
H24 C25 0.990 1_555 1_555
H25 C25 0.991 1_555 1_555
C26 C15 1.380 1_555 1_555
H26 C26 0.949 1_555 1_555
C27 C16 1.350 1_555 1_555
H27 C27 0.950 1_555 1_555
C28 C25 1.497 1_555 1_555
H28 C28 0.990 1_555 1_555
H29 C28 0.990 1_555 1_555
C29 C26 1.398 1_555 1_555
H30 C29 0.950 1_555 1_555
C30 C18 1.528 1_555 1_555
H31 C30 0.989 1_555 1_555
H32 C30 0.990 1_555 1_555
C31 C30 1.520 1_555 1_555
H33 C31 0.989 1_555 1_555
H34 C31 0.991 1_555 1_555
C32 C28 1.521 1_555 1_555
H35 C32 0.950 1_555 1_555
C33 C31 1.520 1_555 1_555
H36 C33 0.950 1_555 1_555
C34 C32 1.249 1_555 1_555
H37 C34 0.950 1_555 1_555
H38 C34 0.951 1_555 1_555
C35 C33 1.249 1_555 1_555
H39 C35 0.949 1_555 1_555
H40 C35 0.951 1_555 1_555
C1 C3 1.397 1_555 1_555
C4 C6 1.542 1_555 1_555
C5 C15 1.395 1_555 1_555
C10 C14 1.377 1_555 1_555
C13 C17 1.375 1_555 1_555
C21 C24 1.368 1_555 1_555
C22 C23 1.383 1_555 1_555
C27 C29 1.383 1_555 1_555
#END

data_CSD_CIF_VOFDEZ
_audit_creation_date 1992-05-27
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD VOFDEZ
_database_code_depnum_ccdc_archive 'CCDC 1285492'
_chemical_formula_sum 'C15 H20 N2 O1'
_chemical_formula_moiety
;
C15 H20 N2 O1
;
_journal_coden_Cambridge 469
_journal_volume 54
_journal_year 1991
_journal_page_first 929
_journal_name_full 'J.Nat.Prod. '
loop_
_publ_author_name
"Atta-Ur-Rahman"
"A.Pervin"
"M.I.Choudhary"
"N.Hasan"
"B.Sener"
_chemical_name_systematic
;
Thermopsine
;
_cell_volume   1275.106
_exptl_crystal_colour 'pink'
_exptl_special_details
;
toxic activity, including teratogenicity
Compound reported in paper as Anagyrine. Correction sent in by D.S.Rycroft 
pointing out that the 'computer-generated X-Ray model' corresponds to the 
(-)-enantiomer but the deposited data appears to represent (+)-thermopsine
;
_diffrn_ambient_temperature ?
_diffrn_special_details
;
The study was carried out at room temperature,in the range 283-303K

;
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.05
_refine_ls_wR_factor_gt 0.05
_chemical_compound_source
;
Leaves of Thermopsis turcica
;
_symmetry_cell_setting tetragonal
_symmetry_space_group_name_H-M 'P 41'
_symmetry_Int_Tables_number 76
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -y,x,1/4+z
3 -x,-y,1/2+z
4 y,-x,3/4+z
_cell_length_a 8.260(1)
_cell_length_b 8.260(1)
_cell_length_c 18.689(3)
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
N 0.68
O 0.68
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N1 N 0.3589(6) 0.8563(6) 0.09920
C1 C 0.1889(7) 0.8509(7) 0.1072(5)
C2 C 0.1314(8) 0.8834(8) 0.1777(4)
C3 C 0.2308(9) 0.9110(7) 0.2325(4)
C4 C 0.4001(8) 0.9137(7) 0.2221(4)
C5 C 0.4607(7) 0.8878(7) 0.1556(4)
C6 C 0.6397(7) 0.8985(8) 0.1402(4)
C7 C 0.6888(7) 0.7845(7) 0.0805(5)
C8 C 0.5976(7) 0.8424(7) 0.0140(5)
C9 C 0.4155(7) 0.8185(8) 0.0259(4)
C10 C 0.6463(7) 1.0168(7) -0.0045(4)
C11 C 0.5735(10) 1.0736(8) -0.0748(8)
C12 C 0.6154(10) 1.2501(9) -0.0909(5)
C13 C 0.5625(9) 1.3527(8) -0.0279(5)
C14 C 0.6398(8) 1.2938(8) 0.0402(4)
N2 N 0.6017(6) 1.1234(6) 0.0547(3)
C15 C 0.6827(8) 1.0723(8) 0.1206(4)
O1 O 0.1047(5) 0.8180(6) 0.0545(4)
H1 H 0.01670 0.88530 0.18600
H2 H 0.18710 0.92890 0.27940
H3 H 0.47150 0.93400 0.26160
H4 H 0.69800 0.86920 0.18270
H5 H 0.65850 0.67530 0.09180
H6 H 0.80370 0.78830 0.07310
H7 H 0.62970 0.77450 -0.02510
H8 H 0.35740 0.88590 -0.00710
H9 H 0.38820 0.70800 0.01550
H10 H 0.76190 1.02040 -0.00940
H11 H 0.45800 1.06160 -0.07280
H12 H 0.61300 1.00650 -0.11290
H13 H 0.56060 1.28480 -0.13350
H14 H 0.72980 1.26140 -0.09830
H15 H 0.59290 1.46330 -0.03630
H16 H 0.44680 1.34840 -0.02340
H17 H 0.75500 1.30690 0.03700
H18 H 0.60200 1.35890 0.07930
H19 H 0.79780 1.08090 0.11440
H20 H 0.65160 1.14320 0.15880
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
N1 C1 1.413 1_555 1_555
C1 C2 1.426 1_555 1_555
C2 C3 1.332 1_555 1_555
C3 C4 1.412 1_555 1_555
C4 C5 1.357 1_555 1_555
C5 N1 1.373 1_555 1_555
C6 C5 1.509 1_555 1_555
C7 C6 1.515 1_555 1_555
C8 C7 1.530 1_555 1_555
C9 N1 1.481 1_555 1_555
C10 C8 1.535 1_555 1_555
C11 C10 1.519 1_555 1_555
C12 C11 1.528 1_555 1_555
C13 C12 1.515 1_555 1_555
C14 C13 1.505 1_555 1_555
N2 C10 1.461 1_555 1_555
C15 C6 1.524 1_555 1_555
O1 C1 1.236 1_555 1_555
H1 C2 0.960 1_555 1_555
H2 C3 0.959 1_555 1_555
H3 C4 0.960 1_555 1_555
H4 C6 0.960 1_555 1_555
H5 C7 0.960 1_555 1_555
H6 C7 0.960 1_555 1_555
H7 C8 0.959 1_555 1_555
H8 C9 0.959 1_555 1_555
H9 C9 0.960 1_555 1_555
H10 C10 0.960 1_555 1_555
H11 C11 0.960 1_555 1_555
H12 C11 0.960 1_555 1_555
H13 C12 0.960 1_555 1_555
H14 C12 0.960 1_555 1_555
H15 C13 0.960 1_555 1_555
H16 C13 0.960 1_555 1_555
H17 C14 0.960 1_555 1_555
H18 C14 0.959 1_555 1_555
H19 C15 0.960 1_555 1_555
H20 C15 0.958 1_555 1_555
C8 C9 1.533 1_555 1_555
C14 N2 1.467 1_555 1_555
N2 C15 1.464 1_555 1_555
#END

data_CSD_CIF_VUQRUV
_audit_creation_date 2010-08-06
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD VUQRUV
_database_code_depnum_ccdc_archive 'CCDC 753993'
_chemical_formula_sum 'C35 H33 F6 Mo1 N5 O7 S2'
_chemical_formula_moiety
;
C30 H25 F3 Mo1 N5 O3 S1 1+,C1 F3 O3 S1 1-,C4 H8 O1
;
_journal_coden_Cambridge 6
_journal_volume 464
_journal_year 2010
_journal_page_first 1329
_journal_name_full 'Nature (London) '
loop_
_publ_author_name
"H.I.Karunadasa"
"C.J.Chang"
"J.R.Long"
_chemical_name_systematic
;
(2,6-bis(1,1-bis(pyridin-2-yl)ethyl)pyridine)-(trifluoromethanesulfonato)-moly
bdenum(ii) trifluoromethanesulfonate tetrahydrofuran solvate
;
_cell_volume   3579.128
_exptl_crystal_colour 'green'
_exptl_crystal_density_diffrn 1.688
_exptl_crystal_description 'parallelepiped'
_diffrn_ambient_temperature 100
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.0423
_refine_ls_wR_factor_gt 0.0423
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 21/c'
_symmetry_Int_Tables_number 14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,1/2+y,1/2-z
3 -x,-y,-z
4 x,-1/2-y,-1/2+z
_cell_length_a 13.6592(11)
_cell_length_b 11.1396(9)
_cell_length_c 23.5945(19)
_cell_angle_alpha 90
_cell_angle_beta 94.479(3)
_cell_angle_gamma 90
_cell_formula_units_Z 4
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
F 0.64
Mo 1.54
N 0.68
O 0.68
S 1.02
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Mo1 Mo 0.275796(19) 0.501310(17) 0.117650(9)
S1 S 0.22236(6) 0.21126(6) 0.16301(3)
F1 F 0.08635(16) 0.04716(17) 0.15948(8)
F2 F 0.09166(15) 0.14839(18) 0.08166(7)
N1 N 0.15041(19) 0.5767(2) 0.15154(10)
N2 N 0.4031(2) 0.4314(2) 0.08273(9)
N3 N 0.3194(2) 0.6757(2) 0.09892(9)
O1 O 0.22132(18) 0.3267(2) 0.13264(9)
F3 F 0.03130(16) 0.22906(19) 0.15449(9)
O2 O 0.2189(2) 0.2231(2) 0.22324(9)
N4 N 0.1839(3) 0.5122(2) 0.03999(14)
N5 N 0.3774(3) 0.5119(2) 0.19136(14)
C1 C 0.5720(3) 0.3416(3) 0.03814(12)
H1 H 0.62940 0.31250 0.02240
O3 O 0.28941(19) 0.1264(2) 0.14262(10)
C2 C 0.4162(2) 0.7055(3) 0.10514(11)
C3 C 0.1368(2) 0.6158(3) 0.02547(12)
C4 C 0.2515(2) 0.7595(3) 0.08040(11)
C5 C 0.4468(2) 0.8205(3) 0.09326(11)
H2 H 0.51460 0.84060 0.09740
C6 C 0.1037(2) 0.6735(3) 0.12572(12)
C7 C -0.0151(3) 0.6765(3) 0.19633(13)
H3 H -0.07030 0.71120 0.21220
C8 C 0.1108(3) 0.5294(3) 0.19786(13)
H4 H 0.14060 0.46000 0.21510
C9 C 0.1007(2) 0.1563(3) 0.13772(12)
C10 C 0.3775(3) 0.9060(3) 0.07531(12)
H5 H 0.39770 0.98540 0.06730
C11 C 0.0791(3) 0.8245(3) 0.04767(13)
H6 H 0.08290 0.88930 0.07580
H7 H 0.01090 0.79770 0.04090
H8 H 0.10260 0.85370 0.01200
C12 C 0.5946(2) 0.6613(3) 0.13101(14)
H9 H 0.64230 0.60010 0.14480
H10 H 0.59780 0.72940 0.15740
H11 H 0.61000 0.68870 0.09330
C13 C 0.4860(3) 0.2744(3) 0.03464(12)
H12 H 0.48360 0.19740 0.01730
C14 C 0.4908(2) 0.6074(3) 0.12732(12)
C15 C 0.1435(2) 0.7186(3) 0.07013(12)
C16 C 0.4042(2) 0.3222(3) 0.05690(12)
H13 H 0.34530 0.27640 0.05410
C17 C 0.2791(3) 0.8762(3) 0.06908(12)
H14 H 0.23120 0.93470 0.05720
C18 C 0.0819(3) 0.5366(4) -0.06654(13)
H15 H 0.04840 0.54560 -0.10310
C19 C 0.0306(3) 0.5765(4) 0.22067(13)
H16 H 0.00620 0.54060 0.25330
C20 C 0.4662(2) 0.5671(3) 0.18722(12)
C21 C 0.3568(3) 0.4693(3) 0.24312(12)
H17 H 0.29730 0.42630 0.24590
C22 C 0.5721(2) 0.4520(3) 0.06519(12)
H18 H 0.63010 0.49940 0.06750
C23 C 0.5303(3) 0.5857(3) 0.23525(14)
H19 H 0.59090 0.62610 0.23200
C24 C 0.0212(3) 0.7247(3) 0.14856(14)
H20 H -0.00970 0.79290 0.13090
C25 C 0.0846(3) 0.6294(3) -0.02734(13)
H21 H 0.05080 0.70230 -0.03640
C26 C 0.1771(2) 0.4200(3) 0.00176(13)
H22 H 0.20690 0.34550 0.01250
C27 C 0.4181(3) 0.4855(3) 0.29172(16)
H23 H 0.40030 0.45600 0.32730
C28 C 0.1299(3) 0.4295(3) -0.05081(14)
H24 H 0.12950 0.36410 -0.07660
C29 C 0.5055(3) 0.5451(3) 0.28784(14)
H25 H 0.54860 0.55830 0.32090
C30 C 0.4891(3) 0.4946(2) 0.08897(15)
S2 S 0.75365(7) 0.90492(7) 0.07007(3)
F4 F 0.7758(2) 1.13910(19) 0.0687(1)
O4 O 0.7877(3) 0.8934(2) 0.01529(12)
O5 O 0.6507(2) 0.9319(2) 0.07034(12)
F5 F 0.7936(2) 1.0605(3) 0.15188(10)
O6 O 0.7905(2) 0.8172(3) 0.11203(12)
F6 F 0.9072(2) 1.0396(3) 0.09405(14)
C31 C 0.8098(3) 1.0428(4) 0.09766(16)
C32 C 0.7135(3) 0.3941(3) 0.16655(13)
H26 H 0.67600 0.46980 0.16110
H27 H 0.73310 0.36760 0.12900
C33 C 0.6987(4) 0.2781(4) 0.24947(19)
H28 H 0.64760 0.27430 0.27690
H29 H 0.73550 0.20140 0.25050
O7 O 0.7986(4) 0.4147(5) 0.2036(2)
C34 C 0.7652(4) 0.3809(4) 0.26156(18)
H30 H 0.82170 0.35770 0.28810
H31 H 0.73010 0.44840 0.27830
C35 C 0.6537(4) 0.3057(4) 0.18924(17)
H32 H 0.65220 0.23230 0.16550
H33 H 0.58570 0.33570 0.19050
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Mo1 N1 2.119 1_555 1_555
S1 O1 1.472 1_555 1_555
F1 C9 1.340 1_555 1_555
F2 C9 1.322 1_555 1_555
N1 C6 1.371 1_555 1_555
N2 Mo1 2.129 1_555 1_555
N3 Mo1 2.089 1_555 1_555
O1 Mo1 2.122 1_555 1_555
F3 C9 1.331 1_555 1_555
O2 S1 1.432 1_555 1_555
N4 Mo1 2.142 1_555 1_555
N5 Mo1 2.142 1_555 1_555
C1 H1 0.950 1_555 1_555
O3 S1 1.426 1_555 1_555
C2 N3 1.360 1_555 1_555
C3 N4 1.352 1_555 1_555
C4 N3 1.364 1_555 1_555
C5 C2 1.383 1_555 1_555
H2 C5 0.950 1_555 1_555
C6 C15 1.543 1_555 1_555
C7 H3 0.950 1_555 1_555
C8 N1 1.363 1_555 1_555
H4 C8 0.950 1_555 1_555
C9 S1 1.827 1_555 1_555
C10 C5 1.386 1_555 1_555
H5 C10 0.950 1_555 1_555
C11 H6 0.979 1_555 1_555
H7 C11 0.979 1_555 1_555
H8 C11 0.979 1_555 1_555
C12 H9 0.981 1_555 1_555
H10 C12 0.980 1_555 1_555
H11 C12 0.979 1_555 1_555
C13 C1 1.390 1_555 1_555
H12 C13 0.950 1_555 1_555
C14 C2 1.557 1_555 1_555
C15 C3 1.554 1_555 1_555
C16 N2 1.361 1_555 1_555
H13 C16 0.951 1_555 1_555
C17 C4 1.385 1_555 1_555
H14 C17 0.950 1_555 1_555
C18 H15 0.950 1_555 1_555
C19 C7 1.380 1_555 1_555
H16 C19 0.951 1_555 1_555
C20 N5 1.370 1_555 1_555
C21 N5 1.360 1_555 1_555
H17 C21 0.950 1_555 1_555
C22 C1 1.386 1_555 1_555
H18 C22 0.950 1_555 1_555
C23 C20 1.392 1_555 1_555
H19 C23 0.951 1_555 1_555
C24 C6 1.407 1_555 1_555
H20 C24 0.949 1_555 1_555
C25 C3 1.395 1_555 1_555
H21 C25 0.950 1_555 1_555
C26 N4 1.365 1_555 1_555
H22 C26 0.950 1_555 1_555
C27 C21 1.378 1_555 1_555
H23 C27 0.951 1_555 1_555
C28 C18 1.397 1_555 1_555
H24 C28 0.949 1_555 1_555
C29 C23 1.387 1_555 1_555
H25 C29 0.951 1_555 1_555
C30 N2 1.368 1_555 1_555
S2 O4 1.413 1_555 1_555
F4 C31 1.336 1_555 1_555
O5 S2 1.438 1_555 1_555
F5 C31 1.330 1_555 1_555
O6 S2 1.453 1_555 1_555
F6 C31 1.340 1_555 1_555
C31 S2 1.815 1_555 1_555
C32 H26 0.990 1_555 1_555
H27 C32 0.990 1_555 1_555
C33 H28 0.989 1_555 1_555
H29 C33 0.991 1_555 1_555
O7 C32 1.417 1_555 1_555
C34 C33 1.476 1_555 1_555
H30 C34 0.989 1_555 1_555
H31 C34 0.990 1_555 1_555
C35 C32 1.411 1_555 1_555
H32 C35 0.990 1_555 1_555
H33 C35 0.990 1_555 1_555
C4 C15 1.545 1_555 1_555
C7 C24 1.375 1_555 1_555
C8 C19 1.363 1_555 1_555
C10 C17 1.381 1_555 1_555
C11 C15 1.541 1_555 1_555
C12 C14 1.536 1_555 1_555
C13 C16 1.378 1_555 1_555
C14 C20 1.545 1_555 1_555
C14 C30 1.548 1_555 1_555
C18 C25 1.386 1_555 1_555
C22 C30 1.387 1_555 1_555
C26 C28 1.357 1_555 1_555
C27 C29 1.375 1_555 1_555
C33 C35 1.535 1_555 1_555
O7 C34 1.522 1_555 1_555
#END

data_CSD_CIF_VUVXIU
_audit_creation_date 2010-12-14
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD VUVXIU
_database_code_depnum_ccdc_archive 'CCDC 761171'
_chemical_formula_sum 'C20 H26 I2 Te2'
_chemical_formula_moiety
;
C20 H26 I2 Te2
;
_journal_coden_Cambridge 36
_journal_volume 695
_journal_year 2010
_journal_page_first 1480
_journal_name_full 'J.Organomet.Chem. '
loop_
_publ_author_name
"E.Faoro"
"G.M.de Oliveira"
"E.S.Lang"
"C.B.Pereira"
_chemical_name_systematic
;
1,2-Di-iodo-1,2-bis(2,3,5,6-tetramethylphenyl)-1λ⁴,2λ⁴-ditellane
;
_chemical_melting_point 376.65
_cell_volume    546.143
_exptl_crystal_colour 'black'
_exptl_crystal_density_diffrn 2.358
_exptl_special_details
;
Melting point range 376.65-378.45K

;
_exptl_crystal_description 'block'
_diffrn_ambient_temperature 170
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.0191
_refine_ls_wR_factor_gt 0.0191
_symmetry_cell_setting triclinic
_symmetry_space_group_name_H-M 'P -1'
_symmetry_Int_Tables_number 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,-z
_cell_length_a 7.4481(1)
_cell_length_b 9.1083(2)
_cell_length_c 9.3839(2)
_cell_angle_alpha 92.919(1)
_cell_angle_beta 111.413(1)
_cell_angle_gamma 109.866(1)
_cell_formula_units_Z 1
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
I 1.40
Te 1.47
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Te1 Te 0.76496(3) 0.38878(2) 0.95367(2)
I1 I 0.34754(3) 0.33588(2) 0.78725(2)
C1 C 0.7537(4) 0.0649(3) 0.8299(3)
C2 C 0.7705(4) 0.2154(3) 0.7936(3)
C3 C 0.7243(6) -0.2162(4) 0.7490(4)
H1 H 0.71260 -0.22570 0.84700
H2 H 0.84330 -0.23700 0.75150
H3 H 0.60010 -0.29190 0.66630
C4 C 0.7338(5) 0.0146(4) 0.9762(4)
H4 H 0.72460 -0.09320 0.97470
H5 H 0.61000 0.02160 0.98050
H6 H 0.85400 0.08350 1.06620
C5 C 0.7877(4) 0.2551(3) 0.6547(3)
C6 C 0.7708(5) -0.0089(3) 0.5861(3)
H7 H 0.77150 -0.08470 0.51620
C7 C 0.7899(4) 0.1403(3) 0.5505(3)
C8 C 0.7508(4) -0.0494(3) 0.7212(4)
C9 C 0.7997(5) 0.4156(4) 0.6137(4)
H8 H 0.79650 0.48050 0.69600
H9 H 0.68280 0.40120 0.51800
H10 H 0.92730 0.46710 0.60120
C10 C 0.8135(5) 0.1726(4) 0.4009(4)
H11 H 0.82540 0.27960 0.39140
H12 H 0.69320 0.09910 0.31370
H13 H 0.93670 0.15970 0.40240
Te1A Te 1.23504(3) 0.61122(2) 1.04633(2)
I1A I 1.65246(3) 0.66412(2) 1.21275(2)
C1A C 1.2463(4) 0.9351(3) 1.1701(3)
C2A C 1.2295(4) 0.7846(3) 1.2064(3)
C3A C 1.2757(6) 1.2162(4) 1.2510(4)
H1A H 1.28740 1.22570 1.15300
H2A H 1.15670 1.23700 1.24850
H3A H 1.39990 1.29190 1.33370
C4A C 1.2662(5) 0.9854(4) 1.0238(4)
H4A H 1.27540 1.09320 1.02530
H5A H 1.39000 0.97840 1.01950
H6A H 1.14600 0.91650 0.93380
C5A C 1.2123(4) 0.7449(3) 1.3453(3)
C6A C 1.2292(5) 1.0089(3) 1.4139(3)
H7A H 1.22850 1.08470 1.48380
C7A C 1.2101(4) 0.8597(3) 1.4495(3)
C8A C 1.2492(4) 1.0494(3) 1.2788(4)
C9A C 1.2003(5) 0.5844(4) 1.3863(4)
H8A H 1.20350 0.51950 1.30400
H9A H 1.31720 0.59880 1.48200
H10A H 1.07270 0.53290 1.39880
C10A C 1.1865(5) 0.8274(4) 1.5991(4)
H11A H 1.17460 0.72040 1.60860
H12A H 1.30680 0.90090 1.68630
H13A H 1.06330 0.84030 1.59760
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Te1 I1 2.774 1_555 1_555
C1 C2 1.405 1_555 1_555
C2 Te1 2.145 1_555 1_555
C3 H1 0.960 1_555 1_555
H2 C3 0.960 1_555 1_555
H3 C3 0.960 1_555 1_555
C4 C1 1.511 1_555 1_555
H4 C4 0.960 1_555 1_555
H5 C4 0.961 1_555 1_555
H6 C4 0.960 1_555 1_555
C5 C2 1.409 1_555 1_555
C6 H7 0.930 1_555 1_555
C7 C5 1.403 1_555 1_555
C8 C1 1.409 1_555 1_555
C9 C5 1.512 1_555 1_555
H8 C9 0.961 1_555 1_555
H9 C9 0.960 1_555 1_555
H10 C9 0.960 1_555 1_555
C10 C7 1.508 1_555 1_555
H11 C10 0.960 1_555 1_555
H12 C10 0.960 1_555 1_555
H13 C10 0.959 1_555 1_555
Te1A Te1 3.146 1_555 1_555
I1A Te1A 2.774 1_555 1_555
C1A C2A 1.405 1_555 1_555
C2A Te1A 2.145 1_555 1_555
C3A H1A 0.960 1_555 1_555
H2A C3A 0.960 1_555 1_555
H3A C3A 0.960 1_555 1_555
C4A C1A 1.511 1_555 1_555
H4A C4A 0.960 1_555 1_555
H5A C4A 0.961 1_555 1_555
H6A C4A 0.960 1_555 1_555
C5A C2A 1.409 1_555 1_555
C6A H7A 0.930 1_555 1_555
C7A C5A 1.403 1_555 1_555
C8A C1A 1.409 1_555 1_555
C9A C5A 1.512 1_555 1_555
H8A C9A 0.961 1_555 1_555
H9A C9A 0.960 1_555 1_555
H10A C9A 0.960 1_555 1_555
C10A C7A 1.508 1_555 1_555
H11A C10A 0.960 1_555 1_555
H12A C10A 0.960 1_555 1_555
H13A C10A 0.959 1_555 1_555
C3 C8 1.513 1_555 1_555
C6 C7 1.389 1_555 1_555
C6 C8 1.383 1_555 1_555
C3A C8A 1.513 1_555 1_555
C6A C7A 1.389 1_555 1_555
C6A C8A 1.383 1_555 1_555
#END

data_CSD_CIF_WACTEZ20
_audit_creation_date 1994-03-29
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD WACTEZ20
_chemical_formula_sum 'C26 H34 O2 Yb2'
_chemical_formula_moiety
;
C26 H34 O2 Yb2
;
_journal_coden_Cambridge 182
_journal_year 1993
_journal_page_first 1494
_journal_name_full 'Chem.Commun. '
loop_
_publ_author_name
"Zhongzhi Wu"
"Zheng Xu"
"Xiaozeng You"
"Xigen Zhou"
"Yan Xing"
"Zhongsheng Jin"
_chemical_name_systematic
;
bis((μ₂-Propoxo-O,O)-(η⁵-cyclopentadienyl)-ytterbium)
;
_cell_volume   1212.638
_exptl_crystal_colour 'yellow-orange'
_exptl_crystal_density_diffrn 1.97
_exptl_special_details
;
synthesised by route 2

;
_diffrn_ambient_temperature ?
_diffrn_special_details
;
The study was carried out at room temperature,in the range 283-303K

;
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.031
_refine_ls_wR_factor_gt 0.031
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 21/n'
_symmetry_Int_Tables_number 14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2-x,1/2+y,1/2-z
3 -x,-y,-z
4 -1/2+x,-1/2-y,-1/2+z
_cell_length_a 8.797(4)
_cell_length_b 8.662(2)
_cell_length_c 15.995(5)
_cell_angle_alpha 90
_cell_angle_beta 95.77(3)
_cell_angle_gamma 90
_cell_formula_units_Z 2
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
O 0.68
Yb 1.55
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Yb1 Yb 0.0211(1) 0.5271(1) 0.3927(1)
O1 O 0.1033(7) 0.6078(7) 0.5189(3)
C1 C 0.2163(21) 0.7164(21) 0.5463(7)
C2 C 0.2962(26) 0.7900(26) 0.5048(10)
C3 C 0.3650(18) 0.8741(18) 0.4621(10)
C4 C -0.2375(14) 0.6591(20) 0.353(1)
C5 C -0.1972(20) 0.6056(18) 0.2789(11)
C6 C -0.0709(21) 0.6953(20) 0.2635(8)
C7 C -0.0499(17) 0.7958(14) 0.3249(10)
C8 C -0.1479(23) 0.770(2) 0.3793(8)
C9 C 0.1906(24) 0.4417(24) 0.2761(10)
C10 C 0.0991(19) 0.3235(22) 0.2880(11)
C11 C 0.1417(25) 0.2622(17) 0.3674(15)
C12 C 0.2581(20) 0.3506(24) 0.3984(9)
C13 C 0.2880(16) 0.4566(18) 0.3464(11)
H1 H 0.18930 0.68920 0.60010
H2 H 0.42860 0.95020 0.48510
H3 H 0.36170 0.86060 0.40450
H4 H -0.32180 0.61830 0.37970
H5 H -0.24020 0.52390 0.24350
H6 H -0.01110 0.68880 0.21660
H7 H 0.02660 0.87510 0.33150
H8 H -0.15600 0.82380 0.43120
H9 H 0.18590 0.50330 0.22600
H10 H 0.01600 0.28440 0.25050
H11 H 0.10100 0.17530 0.39510
H12 H 0.31390 0.33970 0.45280
H13 H 0.36550 0.53470 0.35380
O1B O -0.1033(7) 0.3922(7) 0.4811(3)
Yb1B Yb -0.0211(1) 0.4729(1) 0.6073(1)
C1B C -0.2163(21) 0.2836(21) 0.4537(7)
C4B C 0.2375(14) 0.3409(20) 0.647(1)
C5B C 0.1972(20) 0.3944(18) 0.7211(11)
C6B C 0.0709(21) 0.3047(20) 0.7365(8)
C7B C 0.0499(17) 0.2042(14) 0.6751(10)
C8B C 0.1479(23) 0.230(2) 0.6207(8)
C9B C -0.1906(24) 0.5583(24) 0.7239(10)
C10B C -0.0991(19) 0.6765(22) 0.7120(11)
C11B C -0.1417(25) 0.7378(17) 0.6326(15)
C12B C -0.2581(20) 0.6494(24) 0.6016(9)
C13B C -0.2880(16) 0.5434(18) 0.6536(11)
C2B C -0.2962(26) 0.2100(26) 0.4952(10)
H1B H -0.18930 0.31080 0.39990
H4B H 0.32180 0.38170 0.62030
H5B H 0.24020 0.47610 0.75650
H6B H 0.01110 0.31120 0.78340
H7B H -0.02660 0.12490 0.66850
H8B H 0.15600 0.17620 0.56880
H9B H -0.18590 0.49670 0.77400
H10B H -0.01600 0.71560 0.74950
H11B H -0.10100 0.82470 0.60490
H12B H -0.31390 0.66030 0.54720
H13B H -0.36550 0.46530 0.64620
C3B C -0.3650(18) 0.1259(18) 0.5379(10)
H2B H -0.42860 0.04980 0.51490
H3B H -0.36170 0.13940 0.59550
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Yb1 O1 2.189 1_555 1_555
O1 C1 1.406 1_555 1_555
C1 C2 1.198 1_555 1_555
C2 C3 1.203 1_555 1_555
C3 H2 0.917 1_555 1_555
C4 Yb1 2.568 1_555 1_555
C5 Yb1 2.600 1_555 1_555
C6 Yb1 2.591 1_555 1_555
C7 Yb1 2.617 1_555 1_555
C8 Yb1 2.573 1_555 1_555
C9 Yb1 2.609 1_555 1_555
C10 Yb1 2.572 1_555 1_555
C11 Yb1 2.577 1_555 1_555
C12 Yb1 2.580 1_555 1_555
C13 Yb1 2.605 1_555 1_555
H1 C1 0.945 1_555 1_555
H3 C3 0.926 1_555 1_555
H4 C4 0.960 1_555 1_555
H5 C5 0.960 1_555 1_555
H6 C6 0.960 1_555 1_555
H7 C7 0.960 1_555 1_555
H8 C8 0.961 1_555 1_555
H9 C9 0.960 1_555 1_555
H10 C10 0.960 1_555 1_555
H11 C11 0.961 1_555 1_555
H12 C12 0.960 1_555 1_555
H13 C13 0.959 1_555 1_555
O1B Yb1 2.208 1_555 1_555
Yb1B O1 2.208 1_555 1_555
C1B O1B 1.406 1_555 1_555
C4B Yb1B 2.568 1_555 1_555
C5B Yb1B 2.600 1_555 1_555
C6B Yb1B 2.591 1_555 1_555
C7B Yb1B 2.617 1_555 1_555
C8B Yb1B 2.573 1_555 1_555
C9B Yb1B 2.609 1_555 1_555
C10B Yb1B 2.572 1_555 1_555
C11B Yb1B 2.577 1_555 1_555
C12B Yb1B 2.580 1_555 1_555
C13B Yb1B 2.605 1_555 1_555
C2B C1B 1.198 1_555 1_555
H1B C1B 0.945 1_555 1_555
H4B C4B 0.960 1_555 1_555
H5B C5B 0.960 1_555 1_555
H6B C6B 0.960 1_555 1_555
H7B C7B 0.960 1_555 1_555
H8B C8B 0.961 1_555 1_555
H9B C9B 0.960 1_555 1_555
H10B C10B 0.960 1_555 1_555
H11B C11B 0.961 1_555 1_555
H12B C12B 0.960 1_555 1_555
H13B C13B 0.959 1_555 1_555
C3B C2B 1.203 1_555 1_555
H2B C3B 0.917 1_555 1_555
H3B C3B 0.926 1_555 1_555
C4 C5 1.353 1_555 1_555
C4 C8 1.286 1_555 1_555
C5 C6 1.398 1_555 1_555
C6 C7 1.311 1_555 1_555
C7 C8 1.304 1_555 1_555
C9 C10 1.328 1_555 1_555
C9 C13 1.350 1_555 1_555
C10 C11 1.393 1_555 1_555
C11 C12 1.334 1_555 1_555
C12 C13 1.284 1_555 1_555
O1B Yb1B 2.189 1_555 1_555
C4B C5B 1.353 1_555 1_555
C4B C8B 1.286 1_555 1_555
C5B C6B 1.398 1_555 1_555
C6B C7B 1.311 1_555 1_555
C7B C8B 1.304 1_555 1_555
C9B C10B 1.328 1_555 1_555
C9B C13B 1.350 1_555 1_555
C10B C11B 1.393 1_555 1_555
C11B C12B 1.334 1_555 1_555
C12B C13B 1.284 1_555 1_555
#END

data_CSD_CIF_WAHMOK
_audit_creation_date 2016-02-23
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD WAHMOK
_database_code_depnum_ccdc_archive 'CCDC 1433509'
_chemical_formula_sum 'C11 H20 K2 N2 O11 Pb1'
_chemical_formula_moiety
;
C11 H14 N2 O8 Pb1 2-,3(H2 O1),2(K1 1+)
;
_journal_coden_Cambridge 208
_journal_volume 237
_journal_year 2016
_journal_page_first 364
_journal_name_full 'J.Solid State Chem. '
loop_
_publ_author_name
"Jun-Wei Dai"
"Xing Li"
"Jian-Mei Zheng"
"Xin Dong"
"Zhao-Hui Zhou"
_chemical_name_systematic
;
di-potassium (2,2',2'',2'''-(propane-1,3-diyldinitrilo)tetraacetato)-lead 
trihydrate
;
_cell_volume   1937.654
_exptl_crystal_colour 'colorless'
_exptl_crystal_density_diffrn 2.2
_exptl_crystal_description 'block'
_diffrn_ambient_temperature 173.2
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.0329
_refine_ls_wR_factor_gt 0.0329
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 21/n'
_symmetry_Int_Tables_number 14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2-x,1/2+y,1/2-z
3 -x,-y,-z
4 -1/2+x,-1/2-y,-1/2+z
_cell_length_a 8.8983(3)
_cell_length_b 9.8333(3)
_cell_length_c 22.4579(7)
_cell_angle_alpha 90
_cell_angle_beta 99.580(3)
_cell_angle_gamma 90
_cell_formula_units_Z 4
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
K 2.03
N 0.68
O 0.68
Pb 1.46
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Pb1 Pb 0.72095(2) 0.45244(2) 0.55800(2)
O1 O 0.8105(4) 0.1968(4) 0.55388(14)
O2 O 0.6013(4) 0.3240(4) 0.63444(15)
N1 N 0.6612(4) 0.6058(5) 0.65136(17)
N2 N 0.9621(4) 0.3848(4) 0.63633(17)
O3 O 0.4399(4) 0.3290(4) 0.70011(15)
O4 O 0.8951(5) 0.0210(4) 0.61209(18)
C1 C 1.0796(5) 0.4088(6) 0.5980(2)
H1 H 1.06560 0.34240 0.56440
H2 H 1.18160 0.39340 0.62230
C2 C 1.0025(5) 0.4651(6) 0.6929(2)
H3 H 1.04330 0.55430 0.68270
H4 H 1.08480 0.41710 0.71990
C3 C 0.7795(6) 0.6165(6) 0.7068(2)
C4 C 0.9556(5) 0.2401(5) 0.6514(2)
H5 H 0.89950 0.23100 0.68570
H6 H 1.06100 0.20790 0.66530
C5 C 0.5233(5) 0.3867(6) 0.6684(2)
C6 C 0.8819(5) 0.1471(6) 0.6013(2)
C7 C 0.8710(5) 0.4897(6) 0.7271(2)
H7 H 0.80210 0.41000 0.72170
H8 H 0.91210 0.49770 0.77070
C8 C 1.0726(5) 0.5524(5) 0.5721(2)
O5 O 1.1935(4) 0.6014(4) 0.56034(15)
O6 O 0.9429(4) 0.6118(4) 0.56123(15)
C9 C 0.6250(5) 0.7426(6) 0.6296(2)
H9 H 0.72170 0.79340 0.63120
H10 H 0.56610 0.78780 0.65770
C10 C 0.5349(5) 0.7544(5) 0.5657(2)
O7 O 0.4653(4) 0.8642(4) 0.55360(15)
O8 O 0.5423(4) 0.6592(4) 0.52892(14)
C11 C 0.5216(6) 0.5409(5) 0.6659(2)
H11 H 0.43410 0.56980 0.63530
H12 H 0.50380 0.57560 0.70550
H13 H 0.734(5) 0.658(5) 0.7398(15)
H14 H 0.841(5) 0.693(3) 0.696(2)
K1 K 1.16739(11) 0.88089(13) 0.56246(5)
O9 O 1.1721(4) 1.1258(4) 0.49292(16)
H15 H 1.137(6) 1.204(2) 0.484(2)
H16 H 1.187(7) 1.083(4) 0.4617(13)
K2 K 0.51438(12) 0.87243(13) 0.43799(5)
O10 O 0.6670(5) 0.9218(5) 0.34660(18)
H17 H 0.712(6) 0.962(6) 0.321(2)
H18 H 0.630(7) 0.851(4) 0.327(3)
O11 O 1.1222(4) 0.8995(5) 0.68760(16)
H19 H 1.17050 0.96660 0.70410
H20 H 1.091(5) 0.851(3) 0.7141(9)
Pb1B Pb 1.27905(2) 1.54756(2) 0.44200(2)
O1B O 1.1895(4) 1.8032(4) 0.44612(14)
O2B O 1.3987(4) 1.6760(4) 0.36556(15)
N1B N 1.3388(4) 1.3942(5) 0.34864(17)
N2B N 1.0379(4) 1.6152(4) 0.36367(17)
O3B O 1.5601(4) 1.6710(4) 0.29989(15)
O4B O 1.1049(5) 1.9790(4) 0.38791(18)
C1B C 0.9204(5) 1.5912(6) 0.4020(2)
H1B H 0.93440 1.65760 0.43560
H2B H 0.81840 1.60660 0.37770
C2B C 0.9975(5) 1.5349(6) 0.3071(2)
H3B H 0.95670 1.44570 0.31730
H4B H 0.91520 1.58290 0.28010
C3B C 1.2205(6) 1.3835(6) 0.2932(2)
C4B C 1.0444(5) 1.7599(5) 0.3486(2)
H5B H 1.10050 1.76900 0.31430
H6B H 0.93900 1.79210 0.33470
C5B C 1.4767(5) 1.6133(6) 0.3316(2)
C6B C 1.1181(5) 1.8529(6) 0.3987(2)
C7B C 1.1290(5) 1.5103(6) 0.2729(2)
H7B H 1.19790 1.59000 0.27830
H8B H 1.08790 1.50230 0.22930
C8B C 0.9274(5) 1.4476(5) 0.4279(2)
O5B O 0.8065(4) 1.3986(4) 0.43966(15)
O6B O 1.0571(4) 1.3882(4) 0.43877(15)
C9B C 1.3750(5) 1.2574(6) 0.3704(2)
H9B H 1.27830 1.20660 0.36880
H10B H 1.43390 1.21220 0.34230
C10B C 1.4651(5) 1.2456(5) 0.4343(2)
O7B O 1.5347(4) 1.1358(4) 0.44640(15)
O8B O 1.4577(4) 1.3408(4) 0.47108(14)
C11B C 1.4784(6) 1.4591(5) 0.3341(2)
H11B H 1.56590 1.43020 0.36470
H12B H 1.49620 1.42440 0.29450
H13B H 1.266(5) 1.342(5) 0.2602(15)
H14B H 1.159(5) 1.307(3) 0.304(2)
O9B O 0.8279(4) 0.8742(4) 0.50708(16)
H15B H 0.863(6) 0.796(2) 0.516(2)
H16B H 0.813(7) 0.917(4) 0.5383(13)
O10B O 1.3330(5) 1.0782(5) 0.65340(18)
H17B H 1.288(6) 1.038(6) 0.679(2)
H18B H 1.370(7) 1.149(4) 0.673(3)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Pb1 O1 2.643 1_555 1_555
O1 C6 1.246 1_555 1_555
O2 Pb1 2.507 1_555 1_555
N1 Pb1 2.706 1_555 1_555
N2 Pb1 2.624 1_555 1_555
O3 C5 1.247 1_555 1_555
O4 C6 1.265 1_555 1_555
C1 N2 1.480 1_555 1_555
H1 C1 0.990 1_555 1_555
H2 C1 0.990 1_555 1_555
C2 N2 1.488 1_555 1_555
H3 C2 0.991 1_555 1_555
H4 C2 0.989 1_555 1_555
C3 N1 1.494 1_555 1_555
C4 N2 1.466 1_555 1_555
H5 C4 0.989 1_555 1_555
H6 C4 0.990 1_555 1_555
C5 O2 1.273 1_555 1_555
C6 C4 1.512 1_555 1_555
C7 C2 1.522 1_555 1_555
H7 C7 0.990 1_555 1_555
H8 C7 0.990 1_555 1_555
C8 C1 1.524 1_555 1_555
O5 C8 1.247 1_555 1_555
O6 Pb1 2.513 1_555 1_555
C9 N1 1.449 1_555 1_555
H9 C9 0.990 1_555 1_555
H10 C9 0.990 1_555 1_555
C10 C9 1.527 1_555 1_555
O7 C10 1.252 1_555 1_555
O8 Pb1 2.596 1_555 1_555
C11 N1 1.481 1_555 1_555
H11 C11 0.991 1_555 1_555
H12 C11 0.990 1_555 1_555
H13 C3 0.990 1_555 1_555
H14 C3 0.984 1_555 1_555
O9 H15 0.842 1_555 1_555
H16 O9 0.847 1_555 1_555
O10 H17 0.851 1_555 1_555
H18 O10 0.859 1_555 1_555
O11 H19 0.839 1_555 1_555
H20 O11 0.845 1_555 1_555
Pb1B O1B 2.643 1_555 1_555
O1B C6B 1.246 1_555 1_555
O2B Pb1B 2.507 1_555 1_555
N1B Pb1B 2.706 1_555 1_555
N2B Pb1B 2.624 1_555 1_555
O3B C5B 1.247 1_555 1_555
O4B C6B 1.265 1_555 1_555
C1B N2B 1.480 1_555 1_555
H1B C1B 0.990 1_555 1_555
H2B C1B 0.990 1_555 1_555
C2B N2B 1.488 1_555 1_555
H3B C2B 0.991 1_555 1_555
H4B C2B 0.989 1_555 1_555
C3B N1B 1.494 1_555 1_555
C4B N2B 1.466 1_555 1_555
H5B C4B 0.989 1_555 1_555
H6B C4B 0.990 1_555 1_555
C5B O2B 1.273 1_555 1_555
C6B C4B 1.512 1_555 1_555
C7B C2B 1.522 1_555 1_555
H7B C7B 0.990 1_555 1_555
H8B C7B 0.990 1_555 1_555
C8B C1B 1.524 1_555 1_555
O5B C8B 1.247 1_555 1_555
O6B Pb1B 2.513 1_555 1_555
C9B N1B 1.449 1_555 1_555
H9B C9B 0.990 1_555 1_555
H10B C9B 0.990 1_555 1_555
C10B C9B 1.527 1_555 1_555
O7B C10B 1.252 1_555 1_555
O8B Pb1B 2.596 1_555 1_555
C11B N1B 1.481 1_555 1_555
H11B C11B 0.991 1_555 1_555
H12B C11B 0.990 1_555 1_555
H13B C3B 0.990 1_555 1_555
H14B C3B 0.984 1_555 1_555
O9B H15B 0.842 1_555 1_555
H16B O9B 0.847 1_555 1_555
O10B H17B 0.851 1_555 1_555
H18B O10B 0.859 1_555 1_555
C3 C7 1.517 1_555 1_555
C5 C11 1.517 1_555 1_555
C8 O6 1.280 1_555 1_555
C10 O8 1.257 1_555 1_555
C3B C7B 1.517 1_555 1_555
C5B C11B 1.517 1_555 1_555
C8B O6B 1.280 1_555 1_555
C10B O8B 1.257 1_555 1_555
#END

data_CSD_CIF_WAHMUN
_audit_creation_date 1993-12-06
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD WAHMUN
_database_code_depnum_ccdc_archive 'CCDC 1289545'
_database_code_depnum_ccdc_fiz 'CSD 320543'
_chemical_formula_sum 'C39 H33 Cl2 O6 P1 Ru2'
_chemical_formula_moiety
;
C38 H31 O6 P1 Ru2,C1 H2 Cl2
;
_journal_coden_Cambridge 48
_journal_volume 126
_journal_year 1993
_journal_page_first 373
_journal_name_full 'Chem.Ber. '
loop_
_publ_author_name
"D.Heineke"
"H.Vahrenkamp"
_chemical_name_systematic
;
(μ₂-η³,η²,σ¹-3-(2-Benzoyl-1-phenyl)ethenyl)-1,2-diphenylallyl-trim
ethylphosphine-pentacarbonyl-di-ruthenium dichloromethane solvate
;
_chemical_melting_point 442.15
_cell_volume   2910.472
_exptl_crystal_colour 'orange'
_exptl_crystal_density_diffrn 1.52
_diffrn_ambient_temperature ?
_diffrn_special_details
;
The study was carried out at room temperature,in the range 283-303K

;
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.035
_refine_ls_wR_factor_gt 0.035
_symmetry_cell_setting hexagonal
_symmetry_space_group_name_H-M 'P 31'
_symmetry_Int_Tables_number 144
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -y,x-y,1/3+z
3 -x+y,-x,2/3+z
_cell_length_a 11.183(2)
_cell_length_b 11.183(2)
_cell_length_c 26.873(5)
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_formula_units_Z 3
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
Cl 0.99
O 0.68
P 1.05
Ru 1.40
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Ru1 Ru 0.52724(7) 0.88450(7) 0.01815
Ru2 Ru 0.38587(8) 0.61066(8) -0.01830(4)
P1 P 0.26572(35) 0.37073(30) -0.02435(12)
C1 C 0.7268(12) 0.9761(11) 0.02710(38)
C2 C 0.5048(10) 1.0418(11) 0.02413(41)
C3 C 0.5533(12) 0.9011(12) -0.05081(46)
C4 C 0.5460(13) 0.6074(13) -0.03426(48)
C5 C 0.3471(13) 0.6187(12) -0.08656(45)
O1 O 0.84522(73) 1.03354(85) 0.02929(34)
O2 O 0.491(1) 1.13659(88) 0.02411(40)
O3 O 0.57432(96) 0.92466(97) -0.09190(34)
O4 O 0.6467(10) 0.6121(12) -0.04790(46)
O5 O 0.3158(12) 0.6104(10) -0.12684(33)
C6 C 0.31003(88) 0.74523(90) 0.01230(32)
C7 C 0.2562(9) 0.62700(91) 0.04294(33)
C8 C 0.3653(10) 0.60586(97) 0.06347(43)
H1 H 0.3453(10) 0.54190(97) 0.09008(43)
C9 C 0.49419(87) 0.72788(88) 0.08198(33)
C10 C 0.4882(10) 0.84180(98) 0.10074(36)
H2 H 0.4133(10) 0.83259(98) 0.12030(36)
C11 C 0.59744(99) 0.95010(96) 0.13207(35)
C12 C 0.0959(15) 0.2915(15) -0.05266(56)
H3 H 0.0302(15) 0.3116(15) -0.03640(56)
H4 H 0.0497(15) 0.1881(15) -0.05321(56)
H5 H 0.0918(15) 0.3137(15) -0.08902(56)
C13 C 0.3477(15) 0.3029(15) -0.06388(52)
H6 H 0.4458(15) 0.3383(15) -0.05553(52)
H7 H 0.3471(15) 0.3267(15) -0.09902(52)
H8 H 0.3051(15) 0.2012(15) -0.06321(52)
C14 C 0.2356(16) 0.2728(16) 0.03161(54)
H9 H 0.1979(16) 0.2977(16) 0.05701(54)
H10 H 0.3327(16) 0.2947(16) 0.04334(54)
H11 H 0.1883(16) 0.1733(16) 0.02674(54)
O6 O 0.71455(72) 0.96575(73) 0.13349(27)
C15 C 0.21338(66) 0.82264(71) -0.0593(2)
C16 C 0.12876(66) 0.87309(71) -0.07586(20)
C17 C 0.04927(66) 0.89786(71) -0.0419(2)
C18 C 0.05442(66) 0.87216(71) 0.00863(20)
C19 C 0.13904(66) 0.82171(71) 0.02519(20)
C20 C 0.21853(66) 0.79695(71) -0.00877(20)
H12 H 0.26853 0.80630 -0.08317
H13 H 0.12719 0.89333 -0.11108
H14 H -0.00734 0.93478 -0.05379
H15 H -0.00053 0.88921 0.03141
H16 H 0.14081 0.80218 0.05931
C21 C 0.07910(58) 0.47257(70) 0.10351(20)
C22 C -0.05692(58) 0.37778(70) 0.11647(20)
C23 C -0.16231(58) 0.3384(7) 0.08152(20)
C24 C -0.13170(58) 0.39379(70) 0.03362(20)
C25 C 0.00432(58) 0.48858(70) 0.02066(20)
C26 C 0.10971(58) 0.52797(70) 0.05561(20)
H17 H 0.15079 0.49754 0.12761
H18 H -0.07906 0.33712 0.14906
H19 H -0.25643 0.27219 0.08993
H20 H -0.20396 0.36768 0.00936
H21 H 0.02589 0.52809 -0.01209
C27 C 0.56932(62) 0.63084(72) 0.14835(22)
C28 C 0.64789(62) 0.57681(72) 0.16798(22)
C29 C 0.75431(62) 0.57979(72) 0.13993(22)
C30 C 0.78216(62) 0.63679(72) 0.09226(22)
C31 C 0.70359(62) 0.69081(72) 0.07263(22)
C32 C 0.59717(62) 0.68784(72) 0.10068(22)
H22 H 0.49684 0.63036 0.16777
H23 H 0.62985 0.53973 0.20103
H24 H 0.80889 0.54380 0.15358
H25 H 0.85491 0.63848 0.07286
H26 H 0.72190 0.72911 0.03960
C33 C 0.45471(64) 1.05901(73) 0.15551(25)
C34 C 0.43591(64) 1.15090(73) 0.18504(25)
C35 C 0.52991(64) 1.22419(73) 0.22282(25)
C36 C 0.64271(64) 1.20559(73) 0.23107(25)
C37 C 0.66151(64) 1.11370(73) 0.20154(25)
C38 C 0.56751(64) 1.04041(73) 0.16376(25)
H27 H 0.39077 1.01084 0.12942
H28 H 0.35850 1.16392 0.18028
H29 H 0.51706 1.28577 0.24431
H30 H 0.70788 1.25454 0.25749
H31 H 0.74014 1.10147 0.20663
C39 C 0.0260(23) 0.9880(25) -0.19185(82)
Cl1 Cl 0.08749(74) 0.90908(76) -0.15202(27)
Cl2 Cl -0.13955(76) 0.93318(77) -0.18222(26)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Ru1 Ru2 2.828 1_555 1_555
Ru2 P1 2.329 1_555 1_555
P1 C12 1.813 1_555 1_555
C1 Ru1 1.950 1_555 1_555
C2 Ru1 1.904 1_555 1_555
C3 Ru1 1.871 1_555 1_555
C4 Ru2 1.859 1_555 1_555
C5 Ru2 1.897 1_555 1_555
O1 C1 1.149 1_555 1_555
O2 C2 1.145 1_555 1_555
O3 C3 1.132 1_555 1_555
O4 C4 1.160 1_555 1_555
O5 C5 1.127 1_555 1_555
C6 Ru1 2.137 1_555 1_555
C7 Ru2 2.260 1_555 1_555
C8 Ru2 2.207 1_555 1_555
H1 C8 0.956 1_555 1_555
C9 Ru1 2.345 1_555 1_555
C10 Ru1 2.266 1_555 1_555
H2 C10 0.950 1_555 1_555
C11 C10 1.479 1_555 1_555
C12 H3 0.973 1_555 1_555
H4 C12 1.003 1_555 1_555
H5 C12 1.015 1_555 1_555
C13 P1 1.800 1_555 1_555
H6 C13 0.988 1_555 1_555
H7 C13 0.982 1_555 1_555
H8 C13 0.989 1_555 1_555
C14 P1 1.790 1_555 1_555
H9 C14 0.916 1_555 1_555
H10 C14 1.036 1_555 1_555
H11 C14 0.973 1_555 1_555
O6 C11 1.232 1_555 1_555
C15 C16 1.395 1_555 1_555
C16 C17 1.395 1_555 1_555
C17 C18 1.395 1_555 1_555
C18 C19 1.395 1_555 1_555
C19 C20 1.395 1_555 1_555
C20 C6 1.515 1_555 1_555
H12 C15 0.968 1_555 1_555
H13 C16 0.975 1_555 1_555
H14 C17 0.967 1_555 1_555
H15 C18 0.952 1_555 1_555
H16 C19 0.945 1_555 1_555
C21 C22 1.395 1_555 1_555
C22 C23 1.395 1_555 1_555
C23 C24 1.395 1_555 1_555
C24 C25 1.395 1_555 1_555
C25 C26 1.395 1_555 1_555
C26 C7 1.487 1_555 1_555
H17 C21 0.957 1_555 1_555
H18 C22 0.960 1_555 1_555
H19 C23 0.963 1_555 1_555
H20 C24 0.963 1_555 1_555
H21 C25 0.960 1_555 1_555
C27 C28 1.395 1_555 1_555
C28 C29 1.395 1_555 1_555
C29 C30 1.395 1_555 1_555
C30 C31 1.395 1_555 1_555
C31 C32 1.395 1_555 1_555
C32 C9 1.515 1_555 1_555
H22 C27 0.962 1_555 1_555
H23 C28 0.958 1_555 1_555
H24 C29 0.956 1_555 1_555
H25 C30 0.958 1_555 1_555
H26 C31 0.962 1_555 1_555
C33 C34 1.395 1_555 1_555
C34 C35 1.395 1_555 1_555
C35 C36 1.395 1_555 1_555
C36 C37 1.395 1_555 1_555
C37 C38 1.395 1_555 1_555
C38 C11 1.482 1_555 1_555
H27 C33 0.953 1_555 1_555
H28 C34 0.956 1_555 1_555
H29 C35 0.963 1_555 1_555
H30 C36 0.967 1_555 1_555
H31 C37 0.965 1_555 1_555
C39 Cl1 1.733 1_555 1_555
Cl2 C39 1.654 1_555 1_555
Ru2 C6 2.222 1_555 1_555
C6 C7 1.412 1_555 1_555
C7 C8 1.462 1_555 1_555
C8 C9 1.490 1_555 1_555
C9 C10 1.402 1_555 1_555
C15 C20 1.395 1_555 1_555
C21 C26 1.395 1_555 1_555
C27 C32 1.395 1_555 1_555
C33 C38 1.395 1_555 1_555
#END

data_CSD_CIF_WALGOF
_audit_creation_date 1993-12-13
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD WALGOF
_chemical_formula_sum 'C22 H12 O4 S1'
_chemical_formula_moiety
;
C22 H12 O4 S1
;
_journal_coden_Cambridge 188
_journal_year 1993
_journal_page_first 847
_journal_name_full 'J.Chem.Soc.,Perkin Trans.2 '
loop_
_publ_author_name
"I.Kapovits"
"J.Rabai"
"D.Szabo"
"K.Czako"
"A.Kucsman"
"G.Argay"
"V.Fulop"
"A.Kalman"
"T.Koritsanszky"
"L.Parkanyi"
_chemical_name_systematic
;
1,1'-Spirobi(naphtho(1,8-d,e)-3H-2,1-oxathiine-3,3'-dione)
;
_chemical_melting_point 510.15
_cell_volume   3199.492
_exptl_crystal_colour 'white'
_exptl_crystal_density_diffrn 1.55
_exptl_special_details
;
Melting point range 510.15-512.15K

;
_diffrn_ambient_temperature ?
_diffrn_special_details
;
The study was carried out at room temperature,in the range 283-303K

;
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.034
_refine_ls_wR_factor_gt 0.034
_symmetry_cell_setting orthorhombic
_symmetry_space_group_name_H-M 'F d d 2'
_symmetry_Int_Tables_number 43
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 x,1/2+y,1/2+z
3 1/2+x,y,1/2+z
4 1/2+x,1/2+y,z
5 1/4-x,1/4+y,1/4+z
6 1/4-x,3/4+y,3/4+z
7 3/4-x,1/4+y,3/4+z
8 3/4-x,3/4+y,1/4+z
9 1/4+x,1/4-y,1/4+z
10 1/4+x,3/4-y,3/4+z
11 3/4+x,1/4-y,3/4+z
12 3/4+x,3/4-y,1/4+z
13 1/2-x,-y,1/2+z
14 1/2-x,1/2-y,z
15 -x,-y,z
16 -x,1/2-y,1/2+z
_cell_length_a 25.026(3)
_cell_length_b 26.182(3)
_cell_length_c 4.883(1)
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 8
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
O 0.68
S 1.02
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
S1 S 0.75000 0.75000 0.75000
O1 O 0.75895(9) 0.6791(1) 0.7328(8)
O2 O 0.8048(1) 0.6252(1) 0.475(1)
C1 C 0.8062(1) 0.7583(1) 0.9659(9)
C2 C 0.8055(1) 0.7958(1) 1.1612(9)
C3 C 0.8519(1) 0.8064(1) 1.311(1)
C4 C 0.8982(1) 0.7812(1) 1.255(1)
C5 C 0.9481(1) 0.7160(1) 0.994(1)
C6 C 0.9498(1) 0.6788(1) 0.803(1)
C7 C 0.9025(1) 0.6632(1) 0.673(1)
C8 C 0.8541(1) 0.6860(1) 0.730(1)
C9 C 0.8523(1) 0.7282(1) 0.9135(9)
C10 C 0.8998(1) 0.7423(1) 1.055(1)
C11 C 0.8050(1) 0.6613(1) 0.627(1)
H1 H 0.772(1) 0.819(1) 1.19(1)
H2 H 0.850(1) 0.833(1) 1.45(1)
H3 H 0.934(1) 0.790(1) 1.36(1)
H4 H 0.978(2) 0.730(2) 1.08(1)
H5 H 0.985(1) 0.663(2) 0.77(1)
H6 H 0.903(2) 0.633(2) 0.56(1)
O1M O 0.74105(9) 0.8209(1) 0.7328(8)
C1M C 0.6938(1) 0.7417(1) 0.9659(9)
C11M C 0.6950(1) 0.8387(1) 0.627(1)
C2M C 0.6945(1) 0.7042(1) 1.1612(9)
C9M C 0.6477(1) 0.7718(1) 0.9135(9)
O2M O 0.6952(1) 0.8748(1) 0.475(1)
C8M C 0.6459(1) 0.8140(1) 0.730(1)
C3M C 0.6481(1) 0.6936(1) 1.311(1)
H1M H 0.728(1) 0.681(1) 1.19(1)
C10M C 0.6002(1) 0.7577(1) 1.055(1)
C7M C 0.5975(1) 0.8368(1) 0.673(1)
C4M C 0.6018(1) 0.7188(1) 1.255(1)
H2M H 0.650(1) 0.667(1) 1.45(1)
C5M C 0.5519(1) 0.7840(1) 0.994(1)
C6M C 0.5502(1) 0.8212(1) 0.803(1)
H6M H 0.597(2) 0.867(2) 0.56(1)
H3M H 0.566(1) 0.710(1) 1.36(1)
H4M H 0.522(2) 0.770(2) 1.08(1)
H5M H 0.515(1) 0.837(2) 0.77(1)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
S1 O1 1.872 1_555 1_555
O1 C11 1.346 1_555 1_555
O2 C11 1.202 1_555 1_555
C1 S1 1.771 1_555 1_555
C2 C1 1.369 1_555 1_555
C3 C2 1.400 1_555 1_555
C4 C3 1.361 1_555 1_555
C5 C6 1.349 1_555 1_555
C6 C7 1.404 1_555 1_555
C7 C8 1.379 1_555 1_555
C8 C9 1.423 1_555 1_555
C9 C1 1.420 1_555 1_555
C10 C4 1.412 1_555 1_555
C11 C8 1.477 1_555 1_555
H1 C2 1.045 1_555 1_555
H2 C3 0.974 1_555 1_555
H3 C4 1.058 1_555 1_555
H4 C5 0.933 1_555 1_555
H5 C6 0.986 1_555 1_555
H6 C7 0.964 1_555 1_555
O1M S1 1.872 1_555 1_555
C1M S1 1.771 1_555 1_555
C11M O1M 1.346 1_555 1_555
C2M C1M 1.369 1_555 1_555
C9M C1M 1.420 1_555 1_555
O2M C11M 1.202 1_555 1_555
C8M C11M 1.477 1_555 1_555
C3M C2M 1.400 1_555 1_555
H1M C2M 1.045 1_555 1_555
C10M C9M 1.424 1_555 1_555
C7M C8M 1.379 1_555 1_555
C4M C3M 1.361 1_555 1_555
H2M C3M 0.974 1_555 1_555
C5M C10M 1.423 1_555 1_555
C6M C7M 1.404 1_555 1_555
H6M C7M 0.964 1_555 1_555
H3M C4M 1.058 1_555 1_555
H4M C5M 0.933 1_555 1_555
H5M C6M 0.986 1_555 1_555
C5 C10 1.423 1_555 1_555
C9 C10 1.424 1_555 1_555
C9M C8M 1.423 1_555 1_555
C10M C4M 1.412 1_555 1_555
C5M C6M 1.349 1_555 1_555
#END

data_CSD_CIF_WEKPUX
_audit_creation_date 1994-09-21
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD WEKPUX
_database_code_depnum_ccdc_fiz 'CSD 58108'
_chemical_formula_sum 'C14 H36 Cl4 Fe1 N6'
_chemical_formula_moiety
;
2(C7 H18 N3 1+),Cl4 Fe1 2-
;
_journal_coden_Cambridge 29
_journal_volume 620
_journal_year 1994
_journal_page_first 343
_journal_name_full 'Z.Anorg.Allg.Chem. '
loop_
_publ_author_name
"F.Weller"
"W.Petz"
_chemical_name_systematic
;
bis(Hexamethylguanidinium) tetrachloro-iron(ii)
;
_cell_volume   2417.424
_exptl_crystal_colour 'beige'
_exptl_crystal_density_diffrn 1.34
_exptl_special_details
;
Published v=2471; we calculate 2417

;
_diffrn_ambient_temperature ?
_diffrn_special_details
;
The study was carried out at room temperature,in the range 283-303K

;
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.038
_refine_ls_wR_factor_gt 0.038
_symmetry_cell_setting orthorhombic
_symmetry_space_group_name_H-M 'P b c n'
_symmetry_Int_Tables_number 60
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2-x,1/2+y,z
3 x,-y,1/2+z
4 1/2-x,1/2-y,1/2+z
5 -x,-y,-z
6 -1/2+x,-1/2-y,-z
7 -x,y,-1/2-z
8 -1/2+x,-1/2+y,-1/2-z
_cell_length_a 15.666(3)
_cell_length_b 9.764(2)
_cell_length_c 15.804(4)
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
Cl 0.99
Fe 1.34
N 0.68
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N1 N 0.4205(2) 0.2826(3) 0.0647(2)
N2 N 0.3005(2) 0.3834(3) 0.1234(2)
N3 N 0.3011(2) 0.3209(3) -0.0180(2)
C1 C 0.3400(2) 0.3296(3) 0.0568(2)
C2 C 0.4505(3) 0.1607(5) 0.0181(3)
C3 C 0.4833(3) 0.3478(7) 0.1193(5)
C4 C 0.2381(2) 0.4941(5) 0.1149(3)
C5 C 0.3152(3) 0.3399(6) 0.2111(3)
C6 C 0.3453(3) 0.3405(6) -0.0991(3)
C7 C 0.2099(3) 0.2905(6) -0.0258(3)
Fe1 Fe 0.00000 0.36044(8) 0.25000
Cl1 Cl 0.08051(5) 0.2119(1) 0.16844(6)
Cl2 Cl 0.09898(6) 0.5069(1) 0.31041(6)
H1 H 0.489(3) 0.199(4) -0.022(3)
H2 H 0.397(2) 0.120(4) -0.025(2)
H3 H 0.470(2) 0.107(3) 0.0059(2)
H4 H 0.459(2) 0.436(4) 0.148(2)
H5 H 0.534(3) 0.361(4) 0.090(2)
H6 H 0.501(3) 0.298(4) 0.166(3)
H7 H 0.242(2) 0.523(4) 0.056(2)
H8 H 0.182(2) 0.460(3) 0.126(2)
H9 H 0.251(3) 0.578(4) 0.159(2)
H10 H 0.350(2) 0.418(4) 0.241(2)
H11 H 0.251(3) 0.318(5) 0.243(3)
H12 H 0.350(2) 0.276(4) 0.214(2)
H13 H 0.406(2) 0.380(4) -0.090(2)
H14 H 0.348(2) 0.237(4) -0.128(2)
H15 H 0.310(2) 0.422(4) -0.131(2)
H16 H 0.185(2) 0.270(3) 0.030(2)
H17 H 0.184(2) 0.370(3) -0.054(2)
H18 H 0.203(2) 0.220(4) -0.064(2)
Cl1F Cl -0.08051(5) 0.2119(1) 0.33156(6)
Cl2F Cl -0.09898(6) 0.5069(1) 0.18959(6)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
N1 C1 1.348 1_555 1_555
N2 C1 1.329 1_555 1_555
N3 C1 1.333 1_555 1_555
C2 N1 1.476 1_555 1_555
C3 N1 1.455 1_555 1_555
C4 N2 1.464 1_555 1_555
C5 N2 1.468 1_555 1_555
C6 N3 1.469 1_555 1_555
C7 N3 1.464 1_555 1_555
Fe1 Cl1 2.314 1_555 1_555
Cl2 Fe1 2.315 1_555 1_555
H1 C2 0.951 1_555 1_555
H2 C2 1.151 1_555 1_555
H3 C2 0.637 1_555 1_555
H4 C3 1.045 1_555 1_555
H5 C3 0.928 1_555 1_555
H6 C3 0.926 1_555 1_555
H7 C4 0.975 1_555 1_555
H8 C4 0.956 1_555 1_555
H9 C4 1.094 1_555 1_555
H10 C5 1.050 1_555 1_555
H11 C5 1.145 1_555 1_555
H12 C5 0.830 1_555 1_555
H13 C6 1.036 1_555 1_555
H14 C6 1.110 1_555 1_555
H15 C6 1.092 1_555 1_555
H16 C7 0.985 1_555 1_555
H17 C7 0.983 1_555 1_555
H18 C7 0.922 1_555 1_555
Cl1F Fe1 2.314 1_555 1_555
Cl2F Fe1 2.315 1_555 1_555
#END

data_CSD_CIF_WEVWAV
_audit_creation_date 1995-01-18
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD WEVWAV
_database_code_depnum_ccdc_fiz 'CSD 400305'
_chemical_formula_sum 'C33 H29 Cl1 N2 Ti1'
_chemical_formula_moiety
;
C33 H29 Cl1 N2 Ti1
;
_journal_coden_Cambridge 643
_journal_volume 209
_journal_year 1994
_journal_page_first 372
_journal_name_full 'Z.Kristallogr. '
loop_
_publ_author_name
"K.-H.Thiele"
"G.A.Hadi"
"J.Wunderle"
"H.Langhof"
_chemical_name_systematic
;
2-(η⁵-Cyclopentadienyl)-2-chloro-4,5-diphenyl-1,3-bis(p-tolyl)-2-titana-1,3
-diazacyclopent-4-ene
;
_cell_volume   2764.105
_exptl_crystal_colour 'dark red'
_diffrn_ambient_temperature ?
_diffrn_special_details
;
The study was carried out at room temperature,in the range 283-303K

;
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.031
_refine_ls_wR_factor_gt 0.031
_symmetry_cell_setting orthorhombic
_symmetry_space_group_name_H-M 'P 21 n b'
_symmetry_Int_Tables_number 33
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2+x,1/2-y,1/2+z
3 x,1/2+y,1/2-z
4 1/2+x,-y,-z
_cell_length_a 9.985(1)
_cell_length_b 14.412(2)
_cell_length_c 19.208(2)
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
Cl 0.99
N 0.68
Ti 1.32
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Ti1 Ti 0.10040(3) 0.23940(2) 0.89700(2)
Cl1 Cl 0.03041(6) 0.30096(4) 0.78751(3)
N1 N 0.17407(14) 0.33129(10) 0.96202(8)
C1 C 0.27665(16) 0.35551(12) 0.92154(9)
C2 C 0.33294(16) 0.28400(11) 0.88723(9)
N2 N 0.28193(14) 0.19461(10) 0.89510(8)
C3 C 0.16706(18) 0.36747(12) 1.03023(9)
C4 C 0.04841(19) 0.40411(14) 1.04854(10)
C5 C 0.04113(21) 0.43292(15) 1.11650(11)
C6 C 0.14932(22) 0.42540(14) 1.16815(10)
C7 C 0.26831(21) 0.38958(14) 1.14891(11)
C8 C 0.27746(19) 0.36118(13) 1.08138(10)
C9 C 0.13739(25) 0.45384(16) 1.24253(11)
C10 C 0.29976(16) 0.45558(12) 0.90519(9)
C11 C 0.33191(18) 0.52104(13) 0.95762(10)
C12 C 0.35222(20) 0.61352(14) 0.94052(11)
C13 C 0.34290(21) 0.64126(14) 0.87188(11)
C14 C 0.31049(21) 0.57681(14) 0.81955(11)
C15 C 0.28823(19) 0.48563(13) 0.83575(10)
C16 C 0.43052(18) 0.29914(11) 0.83552(9)
C17 C 0.55081(18) 0.34581(13) 0.85443(11)
C18 C 0.64136(24) 0.35819(16) 0.80667(14)
C19 C 0.61175(29) 0.32515(18) 0.73947(15)
C20 C 0.49219(30) 0.28009(17) 0.71995(13)
C21 C 0.40227(23) 0.26618(14) 0.76806(10)
C22 C 0.36741(18) 0.11655(12) 0.89568(9)
C23 C 0.31919(21) 0.03253(13) 0.86716(10)
C24 C 0.40166(23) -0.04431(14) 0.86932(11)
C25 C 0.53488(23) -0.04081(14) 0.89996(10)
C26 C 0.58200(21) 0.04277(14) 0.92813(10)
C27 C 0.50111(19) 0.12029(13) 0.92693(10)
C28 C 0.62492(25) -0.12429(16) 0.90162(12)
C29 C -0.11660(22) 0.17179(17) 0.88894(14)
C30 C -0.02413(23) 0.09957(16) 0.88764(13)
C31 C 0.05745(22) 0.09825(15) 0.95250(13)
C32 C 0.01488(24) 0.16980(17) 0.99296(13)
C33 C -0.09220(23) 0.21527(17) 0.95358(14)
H1 H -0.02910 0.40981 1.01382
H2 H -0.04186 0.45877 1.12813
H3 H 0.34605 0.38450 1.18356
H4 H 0.36108 0.33673 1.06946
H5 H 0.22592 0.46319 1.26735
H6 H 0.08681 0.51050 1.24240
H7 H 0.09192 0.40602 1.26528
H8 H 0.34032 0.50253 1.00598
H9 H 0.37293 0.65841 0.97721
H10 H 0.35886 0.70482 0.86043
H11 H 0.30320 0.59574 0.77131
H12 H 0.26448 0.44191 0.79854
H13 H 0.57112 0.36984 0.90117
H14 H 0.72517 0.38974 0.82043
H15 H 0.67495 0.33373 0.70624
H16 H 0.47089 0.25810 0.67268
H17 H 0.31956 0.23330 0.75434
H18 H 0.22736 0.02800 0.84560
H19 H 0.36607 -0.10159 0.84930
H20 H 0.67418 0.04700 0.94921
H21 H 0.53679 0.17707 0.94781
H22 H 0.58507 -0.16966 0.86875
H23 H 0.71154 -0.10638 0.88931
H24 H 0.63572 -0.15031 0.94799
H25 H -0.18512 0.18865 0.85149
H26 H -0.01749 0.05796 0.84920
H27 H 0.12974 0.05564 0.96647
H28 H 0.05277 0.18528 1.03993
H29 H -0.1(10) 0.26751 1(1)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Ti1 Cl1 2.387 1_555 1_555
N1 Ti1 1.963 1_555 1_555
C1 N1 1.332 1_555 1_555
C2 C1 1.346 1_555 1_555
N2 Ti1 1.924 1_555 1_555
C3 N1 1.412 1_555 1_555
C4 C3 1.344 1_555 1_555
C5 C4 1.372 1_555 1_555
C6 C5 1.471 1_555 1_555
C7 C6 1.347 1_555 1_555
C8 C3 1.479 1_555 1_555
C9 C6 1.491 1_555 1_555
C10 C1 1.494 1_555 1_555
C11 C10 1.417 1_555 1_555
C12 C11 1.388 1_555 1_555
C13 C12 1.381 1_555 1_555
C14 C13 1.406 1_555 1_555
C15 C10 1.407 1_555 1_555
C16 C2 1.408 1_555 1_555
C17 C16 1.424 1_555 1_555
C18 C17 1.300 1_555 1_555
C19 C18 1.407 1_555 1_555
C20 C19 1.410 1_555 1_555
C21 C16 1.409 1_555 1_555
C22 N2 1.412 1_555 1_555
C23 C22 1.414 1_555 1_555
C24 C23 1.381 1_555 1_555
C25 C24 1.455 1_555 1_555
C26 C25 1.402 1_555 1_555
C27 C22 1.465 1_555 1_555
C28 C25 1.502 1_555 1_555
C29 Ti1 2.381 1_555 1_555
C30 Ti1 2.375 1_555 1_555
C31 Ti1 2.336 1_555 1_555
C32 Ti1 2.266 1_555 1_555
C33 Ti1 2.236 1_555 1_555
H1 C4 1.025 1_555 1_555
H2 C5 0.936 1_555 1_555
H3 C7 1.025 1_555 1_555
H4 C8 0.935 1_555 1_555
H5 C9 1.013 1_555 1_555
H6 C9 0.960 1_555 1_555
H7 C9 0.934 1_555 1_555
H8 C11 0.970 1_555 1_555
H9 C12 0.979 1_555 1_555
H10 C13 0.955 1_555 1_555
H11 C14 0.969 1_555 1_555
H12 C15 0.982 1_555 1_555
H13 C17 0.983 1_555 1_555
H14 C18 0.988 1_555 1_555
H15 C19 0.906 1_555 1_555
H16 C20 0.985 1_555 1_555
H17 C21 0.988 1_555 1_555
H18 C23 1.008 1_555 1_555
H19 C24 0.978 1_555 1_555
H20 C26 1.007 1_555 1_555
H21 C27 0.978 1_555 1_555
H22 C28 0.992 1_555 1_555
H23 C28 0.933 1_555 1_555
H24 C28 0.972 1_555 1_555
H25 C29 1.022 1_555 1_555
H26 C30 0.954 1_555 1_555
H27 C31 0.985 1_555 1_555
H28 C32 1.003 1_555 1_555
H29 C33 1.170 1_555 1_555
C2 N2 1.394 1_555 1_555
C7 C8 1.363 1_555 1_555
C14 C15 1.369 1_555 1_555
C20 C21 1.304 1_555 1_555
C26 C27 1.379 1_555 1_555
C29 C30 1.392 1_555 1_555
C29 C33 1.412 1_555 1_555
C30 C31 1.489 1_555 1_555
C31 C32 1.359 1_555 1_555
C32 C33 1.465 1_555 1_555
#END

data_CSD_CIF_WIHYAN
_audit_creation_date 1995-09-08
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD WIHYAN
_database_code_depnum_ccdc_fiz 'CSD 400560'
_chemical_formula_sum 'C12 H10 N2 O2'
_chemical_formula_moiety
;
C12 H10 N2 O2
;
_journal_coden_Cambridge 542
_journal_volume 29
_journal_year 1994
_journal_page_first 393
_journal_name_full 'Cryst.Res.Technol. '
loop_
_publ_author_name
"U.Schilde"
"H.Hefele"
"E.Ludwig"
"E.Uhleman"
_chemical_name_systematic
;
2,2'-Dihydroxyazobenzene
;
_chemical_melting_point 447
_cell_volume    512.626
_exptl_crystal_density_diffrn 1.39
_diffrn_ambient_temperature ?
_diffrn_special_details
;
The study was carried out at room temperature,in the range 283-303K

;
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.043
_refine_ls_wR_factor_gt 0.043
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 21/c'
_symmetry_Int_Tables_number 14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,1/2+y,1/2-z
3 -x,-y,-z
4 x,-1/2-y,-1/2+z
_cell_length_a 9.758(3)
_cell_length_b 4.668(1)
_cell_length_c 11.868(2)
_cell_angle_alpha 90
_cell_angle_beta 108.51(1)
_cell_angle_gamma 90
_cell_formula_units_Z 2
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
N 0.68
O 0.68
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
O1 O 0.7452(1) 0.2048(3) 0.1596(1)
N1 N 0.4917(1) 0.0691(3) -0.0480(1)
C1 C 0.5994(2) 0.2699(3) -0.0459(1)
C2 C 0.7200(2) 0.3338(4) 0.0534(1)
C3 C 0.8185(2) 0.5380(4) 0.0418(2)
C4 C 0.7988(2) 0.6761(4) -0.0648(2)
C5 C 0.6797(2) 0.6168(4) -0.1626(2)
C6 C 0.5810(2) 0.4165(4) -0.1526(1)
H1 H 0.676(2) 0.073(5) 0.154(2)
H2 H 0.901(2) 0.572(5) 0.110(2)
H3 H 0.872(2) 0.815(5) -0.071(2)
H4 H 0.660(2) 0.720(5) -0.237(2)
H5 H 0.489(2) 0.371(4) -0.218(1)
N1B N 0.5083(1) -0.0691(3) 0.0480(1)
C1B C 0.4006(2) -0.2699(3) 0.0459(1)
C2B C 0.2800(2) -0.3338(4) -0.0534(1)
O1B O 0.2548(1) -0.2048(3) -0.1596(1)
H1B H 0.324(2) -0.073(5) -0.154(2)
C3B C 0.1815(2) -0.5380(4) -0.0418(2)
C4B C 0.2012(2) -0.6761(4) 0.0648(2)
C5B C 0.3203(2) -0.6168(4) 0.1626(2)
C6B C 0.4190(2) -0.4165(4) 0.1526(1)
H5B H 0.511(2) -0.371(4) 0.218(1)
H4B H 0.340(2) -0.720(5) 0.237(2)
H3B H 0.128(2) -0.815(5) 0.071(2)
H2B H 0.099(2) -0.572(5) -0.110(2)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
O1 C2 1.347 1_555 1_555
N1 C1 1.403 1_555 1_555
C1 C2 1.408 1_555 1_555
C2 C3 1.391 1_555 1_555
C3 C4 1.378 1_555 1_555
C4 C5 1.385 1_555 1_555
C5 C6 1.374 1_555 1_555
C6 C1 1.400 1_555 1_555
H1 O1 0.900 1_555 1_555
H2 C3 0.956 1_555 1_555
H3 C4 0.985 1_555 1_555
H4 C5 0.970 1_555 1_555
H5 C6 1.006 1_555 1_555
N1B N1 1.274 1_555 1_555
C1B N1B 1.403 1_555 1_555
C2B C1B 1.408 1_555 1_555
O1B C2B 1.347 1_555 1_555
H1B O1B 0.900 1_555 1_555
C3B C2B 1.391 1_555 1_555
C4B C3B 1.378 1_555 1_555
C5B C4B 1.385 1_555 1_555
C6B C1B 1.400 1_555 1_555
H5B C6B 1.006 1_555 1_555
H4B C5B 0.970 1_555 1_555
H3B C4B 0.985 1_555 1_555
H2B C3B 0.956 1_555 1_555
C5B C6B 1.374 1_555 1_555
#END

data_CSD_CIF_WIWMIZ
_audit_creation_date 2008-07-15
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD WIWMIZ
_database_code_depnum_ccdc_archive 'CCDC 681849'
_chemical_formula_sum 'C58 H54 Hf1 N4 O4'
_chemical_formula_moiety
;
C58 H54 Hf1 N4 O4
;
_journal_coden_Cambridge 9
_journal_volume 47
_journal_year 2008
_journal_page_first 454
_journal_name_full 'Inorg.Chem. '
loop_
_publ_author_name
"A.Falber"
"L.Todaro"
"I.Goldberg"
"M.V.Favilla"
"C.M.Drain"
_chemical_name_systematic
;
bis(pentanoato-O,O')-(5,10,15,20-tetrakis(4-methylphenyl)porphyrinato)-hafnium
(iv)
;
_cell_volume   5534.122
_exptl_crystal_density_diffrn 1.261
_exptl_crystal_preparation 'tetrahydrofuran/chloroform'
_diffrn_ambient_temperature 100
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.0487
_refine_ls_wR_factor_gt 0.0487
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 21/c'
_symmetry_Int_Tables_number 14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,1/2+y,1/2-z
3 -x,-y,-z
4 x,-1/2-y,-1/2+z
_cell_length_a 16.191(3)
_cell_length_b 23.452(5)
_cell_length_c 16.340(3)
_cell_angle_alpha 90
_cell_angle_beta 116.88(3)
_cell_angle_gamma 90
_cell_formula_units_Z 4
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
Hf 1.53
N 0.68
O 0.68
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Hf1 Hf 0.298471(12) 0.109928(8) 0.478281(11)
N1 N 0.1660(2) 0.14506(16) 0.3654(2)
N2 N 0.3519(2) 0.16532(17) 0.4020(2)
N3 N 0.4020(2) 0.16408(16) 0.5928(2)
N4 N 0.2199(2) 0.13222(18) 0.5566(2)
C1 C 0.0781(3) 0.1392(2) 0.3590(3)
C2 C 0.0101(3) 0.1441(2) 0.2666(3)
H1 H -0.05500 0.14090 0.24470
C3 C 0.0546(3) 0.1541(2) 0.2153(3)
H2 H 0.02670 0.15970 0.15080
C4 C 0.1512(3) 0.15464(19) 0.2758(3)
C5 C 0.2194(3) 0.1639(2) 0.2473(3)
C6 C 0.3132(3) 0.16979(19) 0.3070(3)
C7 C 0.3835(3) 0.1846(2) 0.2806(3)
H3 H 0.37520 0.18930 0.21960
C8 C 0.4630(3) 0.1906(2) 0.3570(3)
H4 H 0.52130 0.20000 0.36000
C9 C 0.4445(3) 0.1804(2) 0.4340(3)
C10 C 0.5073(3) 0.1875(2) 0.5249(3)
C11 C 0.4863(3) 0.1833(2) 0.5992(3)
C12 C 0.5481(3) 0.1976(2) 0.6918(3)
H5 H 0.60890 0.21260 0.71350
C13 C 0.5038(3) 0.1860(2) 0.7426(3)
H6 H 0.52820 0.19110 0.80700
C14 C 0.4136(3) 0.1646(2) 0.6824(3)
C15 C 0.3485(3) 0.1472(2) 0.7110(3)
C16 C 0.2573(3) 0.1323(2) 0.6506(3)
C17 C 0.1860(3) 0.1204(2) 0.6775(3)
H7 H 0.19380 0.11640 0.73850
C18 C 0.1049(3) 0.11591(19) 0.5991(3)
H8 H 0.04540 0.10880 0.59490
C19 C 0.1263(3) 0.1238(2) 0.5252(3)
C20 C 0.0594(3) 0.1270(2) 0.4330(3)
C21 C 0.1900(3) 0.1703(2) 0.1464(3)
C22 C 0.1815(6) 0.2203(3) 0.1050(3)
H9 H 0.19380 0.25410 0.14060
C23 C 0.1548(5) 0.2250(3) 0.0105(4)
H10 H 0.14990 0.26180 -0.01560
C24 C 0.1365(3) 0.1796(3) -0.0428(3)
C25 C 0.1454(6) 0.1271(3) -0.0026(4)
H11 H 0.13340 0.09370 -0.03890
C26 C 0.1718(6) 0.1224(3) 0.0912(4)
H12 H 0.17750 0.08560 0.11770
C27 C 0.1064(4) 0.1856(3) -0.1445(3)
H13 H 0.05840 0.21510 -0.17010
H14 H 0.08150 0.14920 -0.17510
H15 H 0.15970 0.19660 -0.15430
C28 C 0.6057(3) 0.2001(2) 0.5464(3)
C29 C 0.6622(4) 0.1555(3) 0.5482(5)
H16 H 0.63820 0.11780 0.53780
C30 C 0.7530(4) 0.1644(3) 0.5648(5)
H17 H 0.78850 0.13310 0.56110
C31 C 0.7922(4) 0.2169(3) 0.5863(4)
C32 C 0.7400(5) 0.2589(3) 0.5881(6)
H18 H 0.76700 0.29560 0.60650
C33 C 0.6446(5) 0.2519(3) 0.5637(7)
H19 H 0.60790 0.28440 0.55960
C34 C 0.8930(4) 0.2251(4) 0.6071(4)
H20 H 0.90250 0.26440 0.59280
H21 H 0.90860 0.19860 0.56970
H22 H 0.93280 0.21740 0.67230
C35 C 0.3779(3) 0.1471(2) 0.8120(3)
C36 C 0.4474(4) 0.1108(2) 0.8698(3)
H23 H 0.47530 0.08500 0.84480
C37 C 0.4765(4) 0.1116(3) 0.9641(3)
H24 H 0.52530 0.08710 1.00280
C38 C 0.4357(4) 0.1474(3) 1.0025(3)
C39 C 0.3676(4) 0.1844(2) 0.9457(3)
H25 H 0.34060 0.21040 0.97130
C40 C 0.3376(3) 0.1842(2) 0.8505(3)
H26 H 0.28970 0.20930 0.81220
C41 C 0.4661(5) 0.1472(3) 1.1057(4)
H27 H 0.47180 0.18650 1.12790
H28 H 0.52610 0.12790 1.13750
H29 H 0.41990 0.12690 1.11800
C42 C -0.0402(3) 0.1190(2) 0.4127(3)
C43 C -0.0724(3) 0.0666(2) 0.4229(3)
H30 H -0.03070 0.03520 0.44280
C44 C -0.1644(3) 0.0579(3) 0.4050(3)
H31 H -0.18400 0.02140 0.41470
C45 C -0.2251(4) 0.1013(3) 0.3740(4)
C46 C -0.1946(4) 0.1546(3) 0.3632(4)
H32 H -0.23690 0.18570 0.34270
C47 C -0.1020(3) 0.1633(2) 0.3822(4)
H33 H -0.08200 0.20000 0.37400
C48 C -0.3266(4) 0.0924(3) 0.3504(6)
H34 H -0.35750 0.07170 0.29210
H35 H -0.35650 0.12950 0.34470
H36 H -0.33100 0.07020 0.39910
O1 O 0.4348(2) 0.06781(14) 0.50985(19)
O2 O 0.3632(2) 0.04540(14) 0.5901(2)
O3 O 0.1969(2) 0.03571(14) 0.4419(2)
O4 O 0.2722(2) 0.04901(14) 0.36264(19)
C49 C 0.4343(3) 0.0398(2) 0.5762(3)
C50 C 0.5135(4) 0.0023(3) 0.6347(3)
H37 H 0.49610 -0.03780 0.61590
H38 H 0.56700 0.01170 0.62330
C51 C 0.5424(4) 0.0072(3) 0.7340(4)
H39 H 0.49050 -0.00500 0.74630
H40 H 0.55550 0.04780 0.75220
C52 C 0.6252(5) -0.0271(3) 0.7913(4)
H41 H 0.63710 -0.02390 0.85620
H42 H 0.61170 -0.06760 0.77330
C53 C 0.7031(3) -0.0118(2) 0.7852(3)
H43 H 0.68920 -0.00840 0.72050
H44 H 0.75100 -0.04080 0.81490
H45 H 0.72530 0.02500 0.81590
C54 C 0.2128(3) 0.0211(2) 0.3758(3)
C55 C 0.1634(4) -0.0287(3) 0.3164(4)
H46 H 0.20730 -0.06100 0.33300
H47 H 0.14620 -0.01850 0.25190
C56 C 0.0776(4) -0.0490(3) 0.3213(4)
H48 H 0.06430 -0.08840 0.29740
H49 H 0.09060 -0.05020 0.38660
C57 C -0.0049(5) -0.0145(3) 0.2712(5)
H50 H -0.05580 -0.02850 0.28360
H51 H 0.00790 0.02570 0.29160
C58 C -0.0309(5) -0.0180(3) 0.1779(4)
H52 H 0.01400 -0.04150 0.16810
H53 H -0.03250 0.02030 0.15340
H54 H -0.09240 -0.03540 0.14630
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Hf1 N1 2.259 1_555 1_555
N1 C1 1.386 1_555 1_555
N2 Hf1 2.228 1_555 1_555
N3 Hf1 2.256 1_555 1_555
N4 Hf1 2.236 1_555 1_555
C1 C2 1.415 1_555 1_555
C2 H1 0.951 1_555 1_555
C3 C2 1.350 1_555 1_555
H2 C3 0.950 1_555 1_555
C4 N1 1.391 1_555 1_555
C5 C4 1.396 1_555 1_555
C6 N2 1.391 1_555 1_555
C7 C6 1.430 1_555 1_555
H3 C7 0.950 1_555 1_555
C8 C7 1.335 1_555 1_555
H4 C8 0.949 1_555 1_555
C9 N2 1.392 1_555 1_555
C10 C9 1.379 1_555 1_555
C11 N3 1.396 1_555 1_555
C12 C11 1.426 1_555 1_555
H5 C12 0.950 1_555 1_555
C13 C12 1.348 1_555 1_555
H6 C13 0.950 1_555 1_555
C14 N3 1.389 1_555 1_555
C15 C14 1.393 1_555 1_555
C16 N4 1.373 1_555 1_555
C17 C16 1.436 1_555 1_555
H7 C17 0.951 1_555 1_555
C18 C17 1.362 1_555 1_555
H8 C18 0.949 1_555 1_555
C19 N4 1.377 1_555 1_555
C20 C1 1.402 1_555 1_555
C21 C5 1.503 1_555 1_555
C22 C21 1.329 1_555 1_555
H9 C22 0.950 1_555 1_555
C23 C22 1.407 1_555 1_555
H10 C23 0.950 1_555 1_555
C24 C23 1.322 1_555 1_555
C25 C24 1.372 1_555 1_555
H11 C25 0.948 1_555 1_555
C26 C21 1.386 1_555 1_555
H12 C26 0.951 1_555 1_555
C27 C24 1.512 1_555 1_555
H13 C27 0.982 1_555 1_555
H14 C27 0.979 1_555 1_555
H15 C27 0.981 1_555 1_555
C28 C10 1.498 1_555 1_555
C29 C28 1.381 1_555 1_555
H16 C29 0.950 1_555 1_555
C30 C29 1.385 1_555 1_555
H17 C30 0.951 1_555 1_555
C31 C30 1.357 1_555 1_555
C32 C31 1.307 1_555 1_555
H18 C32 0.950 1_555 1_555
C33 C28 1.338 1_555 1_555
H19 C33 0.950 1_555 1_555
C34 C31 1.521 1_555 1_555
H20 C34 0.980 1_555 1_555
H21 C34 0.981 1_555 1_555
H22 C34 0.981 1_555 1_555
C35 C15 1.497 1_555 1_555
C36 C35 1.386 1_555 1_555
H23 C36 0.951 1_555 1_555
C37 C36 1.393 1_555 1_555
H24 C37 0.950 1_555 1_555
C38 C37 1.382 1_555 1_555
C39 C38 1.380 1_555 1_555
H25 C39 0.950 1_555 1_555
C40 C35 1.396 1_555 1_555
H26 C40 0.949 1_555 1_555
C41 C38 1.528 1_555 1_555
H27 C41 0.979 1_555 1_555
H28 C41 0.981 1_555 1_555
H29 C41 0.981 1_555 1_555
C42 C20 1.504 1_555 1_555
C43 C42 1.374 1_555 1_555
H30 C43 0.951 1_555 1_555
C44 C43 1.397 1_555 1_555
H31 C44 0.951 1_555 1_555
C45 C44 1.345 1_555 1_555
C46 C45 1.384 1_555 1_555
H32 C46 0.952 1_555 1_555
C47 C42 1.370 1_555 1_555
H33 C47 0.950 1_555 1_555
C48 C45 1.523 1_555 1_555
H34 C48 0.981 1_555 1_555
H35 C48 0.979 1_555 1_555
H36 C48 0.980 1_555 1_555
O1 Hf1 2.255 1_555 1_555
O2 Hf1 2.235 1_555 1_555
O3 Hf1 2.281 1_555 1_555
O4 Hf1 2.251 1_555 1_555
C49 O1 1.271 1_555 1_555
C50 C49 1.491 1_555 1_555
H37 C50 0.990 1_555 1_555
H38 C50 0.990 1_555 1_555
C51 C50 1.476 1_555 1_555
H39 C51 0.991 1_555 1_555
H40 C51 0.991 1_555 1_555
C52 C51 1.478 1_555 1_555
H41 C52 0.991 1_555 1_555
H42 C52 0.989 1_555 1_555
C53 C52 1.358 1_555 1_555
H43 C53 0.980 1_555 1_555
H44 C53 0.979 1_555 1_555
H45 C53 0.981 1_555 1_555
C54 O3 1.266 1_555 1_555
C55 C54 1.498 1_555 1_555
H46 C55 0.989 1_555 1_555
H47 C55 0.990 1_555 1_555
C56 C55 1.504 1_555 1_555
H48 C56 0.988 1_555 1_555
H49 C56 0.990 1_555 1_555
C57 C56 1.456 1_555 1_555
H50 C57 0.989 1_555 1_555
H51 C57 0.990 1_555 1_555
C58 C57 1.388 1_555 1_555
H52 C58 0.981 1_555 1_555
H53 C58 0.979 1_555 1_555
H54 C58 0.980 1_555 1_555
C3 C4 1.423 1_555 1_555
C5 C6 1.392 1_555 1_555
C8 C9 1.439 1_555 1_555
C10 C11 1.404 1_555 1_555
C13 C14 1.433 1_555 1_555
C15 C16 1.400 1_555 1_555
C18 C19 1.411 1_555 1_555
C19 C20 1.405 1_555 1_555
C25 C26 1.397 1_555 1_555
C32 C33 1.419 1_555 1_555
C39 C40 1.404 1_555 1_555
C46 C47 1.402 1_555 1_555
O2 C49 1.277 1_555 1_555
O4 C54 1.260 1_555 1_555
#END

data_CSD_CIF_WIWWUW
_audit_creation_date 2014-03-05
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD WIWWUW
_database_code_depnum_ccdc_archive 'CCDC 945942'
_chemical_formula_sum 'C53 H54 Cl6 N6 O10 Zr2'
_chemical_formula_moiety
;
C50 H48 N6 O9 Zr2,2(C1 H1 Cl3),C1 H4 O1
;
_journal_coden_Cambridge 1295
_journal_volume 41
_journal_year 2014
_journal_page_first 14
_journal_name_full 'Inorg.Chem.Commun. '
loop_
_publ_author_name
"N.Tayyebi Sabet Khomami"
"F.Heshmatpour"
"B.Neumuller"
_chemical_name_systematic
;
(μ₂-Oxo)-bis(2,2'-(iminobis(ethane-2,1-diylnitrilomethylidene))diphenolato)
-bis(salicylaldehydato)-di-zirconium chloroform methanol solvate
;
_cell_volume  10991.781
_exptl_crystal_colour 'colorless'
_exptl_crystal_density_diffrn 1.608
_exptl_crystal_description 'prisms'
_diffrn_ambient_temperature 100
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.035
_refine_ls_wR_factor_gt 0.035
_symmetry_cell_setting tetragonal
_symmetry_space_group_name_H-M 'I 41/a'
_symmetry_Int_Tables_number 88
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,1/2-y,z
3 3/4-y,1/4+x,1/4+z
4 1/4+y,1/4-x,1/4+z
5 1/2+x,1/2+y,1/2+z
6 1/2-x,-y,1/2+z
7 1/4-y,3/4+x,3/4+z
8 3/4+y,3/4-x,3/4+z
9 -x,-y,-z
10 x,-1/2+y,-z
11 -3/4+y,-1/4-x,-1/4-z
12 -1/4-y,-1/4+x,-1/4-z
13 -1/2-x,-1/2-y,-1/2-z
14 -1/2+x,y,-1/2-z
15 -1/4+y,-3/4-x,-3/4-z
16 -3/4-y,-3/4+x,-3/4-z
_cell_length_a 29.303(1)
_cell_length_b 29.303(1)
_cell_length_c 12.801(1)
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 8
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
Cl 0.99
N 0.68
O 0.68
Zr 1.75
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Zr1 Zr 0.778365(10) 0.214077(9) 0.63831(2)
O1 O 0.79870(7) 0.15538(7) 0.71916(16)
C1 C 0.78293(11) 0.12498(10) 0.7854(2)
C2 C 0.73648(11) 0.11261(10) 0.7871(2)
C3 C 0.72086(12) 0.08084(11) 0.8626(3)
H1 H 0.68950 0.07240 0.86320
C4 C 0.74977(12) 0.06199(11) 0.9347(3)
H2 H 0.73870 0.04110 0.98540
C5 C 0.79591(12) 0.07408(11) 0.9321(3)
H3 H 0.81630 0.06110 0.98160
C6 C 0.81256(11) 0.10459(10) 0.8587(3)
H4 H 0.84420 0.11180 0.85770
C7 C 0.70432(11) 0.13087(11) 0.7127(2)
H5 H 0.67470 0.11760 0.71170
N1 N 0.71202(8) 0.16348(8) 0.64759(19)
C8 C 0.67375(12) 0.17362(12) 0.5765(3)
H6 H 0.64480 0.16240 0.60700
H7 H 0.67850 0.15820 0.50860
C9 C 0.67157(13) 0.22469(14) 0.5611(3)
H8 H 0.64890 0.23200 0.50620
H9 H 0.66170 0.23950 0.62680
N2 N 0.71574(10) 0.24183(10) 0.5310(2)
H10 H 0.7177(12) 0.2261(13) 0.459(3)
C10 C 0.71601(12) 0.29180(11) 0.5207(3)
H11 H 0.71010 0.30640 0.58920
H12 H 0.69220 0.30180 0.47090
C11 C 0.76248(13) 0.30436(13) 0.4814(3)
H13 H 0.76730 0.29120 0.41100
H14 H 0.76520 0.33800 0.47620
N3 N 0.79702(9) 0.28639(9) 0.55449(19)
C12 C 0.83072(12) 0.3133(1) 0.5737(2)
H15 H 0.83060 0.34190 0.53880
C13 C 0.86854(11) 0.30461(10) 0.6425(2)
C14 C 0.87460(11) 0.26246(10) 0.6918(3)
O2 O 0.84456(7) 0.22883(7) 0.67981(18)
C15 C 0.91265(12) 0.25620(12) 0.7552(3)
H16 H 0.91800 0.22730 0.78640
C16 C 0.94265(12) 0.29147(13) 0.7733(3)
H17 H 0.96800 0.28670 0.81820
C17 C 0.93653(13) 0.33327(13) 0.7275(3)
H18 H 0.95710 0.35750 0.74190
C18 C 0.90047(12) 0.33983(11) 0.6608(3)
H19 H 0.89690 0.36840 0.62650
O3 O 0.79164(8) 0.18407(7) 0.49378(16)
C19 C 0.78955(10) 0.15205(10) 0.4213(2)
C20 C 0.80492(11) 0.16092(11) 0.3188(2)
C21 C 0.80283(12) 0.12645(12) 0.2424(3)
H20 H 0.81270 0.13280 0.17320
C22 C 0.78692(12) 0.08411(12) 0.2663(3)
H21 H 0.78610 0.06090 0.21440
C23 C 0.77185(11) 0.07508(11) 0.3670(3)
H22 H 0.76090 0.04550 0.38380
C24 C 0.77260(11) 0.10839(11) 0.4430(3)
H23 H 0.76150 0.10160 0.51100
C25 C 0.82297(14) 0.20550(12) 0.2932(3)
H24 H 0.82480 0.22740 0.34770
O4 O 0.83608(11) 0.21699(9) 0.2062(2)
O5 O 0.75000 0.25000 0.75000
C26 C 0.93955(14) 0.12429(14) 1.0222(3)
H25 H 0.97020 0.12440 1.05640
Cl1 Cl 0.94613(4) 0.14368(4) 0.89298(8)
Cl2 Cl 0.91859(4) 0.06776(4) 1.02384(9)
Cl3 Cl 0.90378(4) 0.16079(5) 1.09278(9)
O6 O 0.9624(3) 0.2596(5) 1.0213(5)
H26 H 0.98960 0.25190 1.01000
C27 C 0.9558(5) 0.2351(4) 1.1092(16)
H27 H 0.92440 0.23980 1.13280
H28 H 0.97700 0.24490 1.16400
H29 H 0.96070 0.20270 1.09410
Zr1L Zr 0.721635(10) 0.285923(9) 0.86169(2)
O1L O 0.70130(7) 0.34462(7) 0.78084(16)
C1L C 0.71707(11) 0.37502(10) 0.7146(2)
C2L C 0.76352(11) 0.38739(10) 0.7129(2)
C3L C 0.77914(12) 0.41916(11) 0.6374(3)
H1L H 0.81050 0.42760 0.63680
C4L C 0.75023(12) 0.43801(11) 0.5653(3)
H2L H 0.76130 0.45890 0.51460
C5L C 0.70409(12) 0.42592(11) 0.5679(3)
H3L H 0.68370 0.43890 0.51840
C6L C 0.68744(11) 0.39541(10) 0.6413(3)
H4L H 0.65580 0.38820 0.64230
C7L C 0.79568(11) 0.36913(11) 0.7873(2)
H5L H 0.82530 0.38240 0.78830
N1L N 0.78798(8) 0.33652(8) 0.85241(19)
C8L C 0.82625(12) 0.32638(12) 0.9235(3)
H6L H 0.85520 0.33760 0.89300
H7L H 0.82150 0.34180 0.99140
C9L C 0.82843(13) 0.27531(14) 0.9389(3)
H8L H 0.85110 0.26800 0.99380
H9L H 0.83830 0.26050 0.87320
N2L N 0.78426(10) 0.25817(10) 0.9690(2)
H10L H 0.7823(12) 0.2739(13) 1.041(3)
C10L C 0.78399(12) 0.20820(11) 0.9793(3)
H11L H 0.78990 0.19360 0.91080
H12L H 0.80780 0.19820 1.02910
C11L C 0.73752(13) 0.19564(13) 1.0186(3)
H13L H 0.73270 0.20880 1.08900
H14L H 0.73480 0.16200 1.02380
N3L N 0.70298(9) 0.21361(9) 0.94551(19)
C12L C 0.66928(12) 0.1867(1) 0.9263(2)
H15L H 0.66940 0.15810 0.96120
C13L C 0.63146(11) 0.19539(10) 0.8575(2)
C14L C 0.62540(11) 0.23754(10) 0.8082(3)
O2L O 0.65544(7) 0.27117(7) 0.82019(18)
C15L C 0.58735(12) 0.24380(12) 0.7448(3)
H16L H 0.58200 0.27270 0.71360
C16L C 0.55735(12) 0.20853(13) 0.7267(3)
H17L H 0.53200 0.21330 0.68180
C17L C 0.56347(13) 0.16673(13) 0.7725(3)
H18L H 0.54290 0.14250 0.75810
C18L C 0.59953(12) 0.16017(11) 0.8392(3)
H19L H 0.60310 0.13160 0.87350
O3L O 0.70836(8) 0.31593(7) 1.00622(16)
C19L C 0.71045(10) 0.34795(10) 1.0787(2)
C20L C 0.69508(11) 0.33908(11) 1.1812(2)
C21L C 0.69717(12) 0.37355(12) 1.2576(3)
H20L H 0.68730 0.36720 1.32680
C22L C 0.71308(12) 0.41589(12) 1.2337(3)
H21L H 0.71390 0.43910 1.28560
C23L C 0.72815(11) 0.42492(11) 1.1330(3)
H22L H 0.73910 0.45450 1.11620
C24L C 0.72740(11) 0.39161(11) 1.0570(3)
H23L H 0.73850 0.39840 0.98900
C25L C 0.67703(14) 0.29450(12) 1.2068(3)
H24L H 0.67520 0.27260 1.15230
O4L O 0.66392(11) 0.28301(9) 1.2938(2)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Zr1 O1 2.094 1_555 1_555
O1 C1 1.314 1_555 1_555
C1 C2 1.409 1_555 1_555
C2 C3 1.418 1_555 1_555
C3 H1 0.952 1_555 1_555
C4 C3 1.369 1_555 1_555
H2 C4 0.949 1_555 1_555
C5 C4 1.398 1_555 1_555
H3 C5 0.950 1_555 1_555
C6 C1 1.411 1_555 1_555
H4 C6 0.951 1_555 1_555
C7 C2 1.443 1_555 1_555
H5 C7 0.951 1_555 1_555
N1 Zr1 2.448 1_555 1_555
C8 N1 1.474 1_555 1_555
H6 C8 0.990 1_555 1_555
H7 C8 0.989 1_555 1_555
C9 C8 1.511 1_555 1_555
H8 C9 0.990 1_555 1_555
H9 C9 0.990 1_555 1_555
N2 Zr1 2.432 1_555 1_555
H10 N2 1.032 1_555 1_555
C10 N2 1.470 1_555 1_555
H11 C10 0.991 1_555 1_555
H12 C10 0.989 1_555 1_555
C11 C10 1.498 1_555 1_555
H13 C11 0.990 1_555 1_555
H14 C11 0.991 1_555 1_555
N3 Zr1 2.437 1_555 1_555
C12 N3 1.287 1_555 1_555
H15 C12 0.950 1_555 1_555
C13 C12 1.438 1_555 1_555
C14 C13 1.398 1_555 1_555
O2 Zr1 2.057 1_555 1_555
C15 C14 1.391 1_555 1_555
H16 C15 0.949 1_555 1_555
C16 C15 1.376 1_555 1_555
H17 C16 0.950 1_555 1_555
C17 C16 1.370 1_555 1_555
H18 C17 0.949 1_555 1_555
C18 C13 1.413 1_555 1_555
H19 C18 0.951 1_555 1_555
O3 Zr1 2.085 1_555 1_555
C19 O3 1.321 1_555 1_555
C20 C19 1.411 1_555 1_555
C21 C20 1.407 1_555 1_555
H20 C21 0.950 1_555 1_555
C22 C21 1.360 1_555 1_555
H21 C22 0.951 1_555 1_555
C23 C22 1.388 1_555 1_555
H22 C23 0.949 1_555 1_555
C24 C19 1.400 1_555 1_555
H23 C24 0.950 1_555 1_555
C25 C20 1.447 1_555 1_555
H24 C25 0.949 1_555 1_555
O4 C25 1.225 1_555 1_555
O5 Zr1 1.960 1_555 1_555
C26 H25 0.999 1_555 1_555
Cl1 C26 1.760 1_555 1_555
Cl2 C26 1.767 1_555 1_555
Cl3 C26 1.749 1_555 1_555
O6 H26 0.841 1_555 1_555
C27 O6 1.349 1_555 1_555
H27 C27 0.978 1_555 1_555
H28 C27 0.980 1_555 1_555
H29 C27 0.979 1_555 1_555
Zr1L O5 1.960 1_555 1_555
O1L Zr1L 2.094 1_555 1_555
C1L O1L 1.314 1_555 1_555
C2L C1L 1.409 1_555 1_555
C3L C2L 1.418 1_555 1_555
H1L C3L 0.952 1_555 1_555
C4L C3L 1.369 1_555 1_555
H2L C4L 0.949 1_555 1_555
C5L C4L 1.398 1_555 1_555
H3L C5L 0.950 1_555 1_555
C6L C1L 1.411 1_555 1_555
H4L C6L 0.951 1_555 1_555
C7L C2L 1.443 1_555 1_555
H5L C7L 0.951 1_555 1_555
N1L Zr1L 2.448 1_555 1_555
C8L N1L 1.474 1_555 1_555
H6L C8L 0.990 1_555 1_555
H7L C8L 0.989 1_555 1_555
C9L C8L 1.511 1_555 1_555
H8L C9L 0.990 1_555 1_555
H9L C9L 0.990 1_555 1_555
N2L Zr1L 2.432 1_555 1_555
H10L N2L 1.032 1_555 1_555
C10L N2L 1.470 1_555 1_555
H11L C10L 0.991 1_555 1_555
H12L C10L 0.989 1_555 1_555
C11L C10L 1.498 1_555 1_555
H13L C11L 0.990 1_555 1_555
H14L C11L 0.991 1_555 1_555
N3L Zr1L 2.437 1_555 1_555
C12L N3L 1.287 1_555 1_555
H15L C12L 0.950 1_555 1_555
C13L C12L 1.438 1_555 1_555
C14L C13L 1.398 1_555 1_555
O2L Zr1L 2.057 1_555 1_555
C15L C14L 1.391 1_555 1_555
H16L C15L 0.949 1_555 1_555
C16L C15L 1.376 1_555 1_555
H17L C16L 0.950 1_555 1_555
C17L C16L 1.370 1_555 1_555
H18L C17L 0.949 1_555 1_555
C18L C13L 1.413 1_555 1_555
H19L C18L 0.951 1_555 1_555
O3L Zr1L 2.085 1_555 1_555
C19L O3L 1.321 1_555 1_555
C20L C19L 1.411 1_555 1_555
C21L C20L 1.407 1_555 1_555
H20L C21L 0.950 1_555 1_555
C22L C21L 1.360 1_555 1_555
H21L C22L 0.951 1_555 1_555
C23L C22L 1.388 1_555 1_555
H22L C23L 0.949 1_555 1_555
C24L C19L 1.400 1_555 1_555
H23L C24L 0.950 1_555 1_555
C25L C20L 1.447 1_555 1_555
H24L C25L 0.949 1_555 1_555
O4L C25L 1.225 1_555 1_555
C5 C6 1.386 1_555 1_555
C7 N1 1.288 1_555 1_555
C9 N2 1.441 1_555 1_555
C11 N3 1.475 1_555 1_555
C14 O2 1.330 1_555 1_555
C17 C18 1.372 1_555 1_555
C23 C24 1.378 1_555 1_555
C5L C6L 1.386 1_555 1_555
C7L N1L 1.288 1_555 1_555
C9L N2L 1.441 1_555 1_555
C11L N3L 1.475 1_555 1_555
C14L O2L 1.330 1_555 1_555
C17L C18L 1.372 1_555 1_555
C23L C24L 1.378 1_555 1_555
#END

data_CSD_CIF_WOBPAG
_audit_creation_date 2014-03-10
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD WOBPAG
_database_code_depnum_ccdc_archive 'CCDC 990667'
_chemical_formula_sum 'C21 H15 N3'
_chemical_formula_moiety
;
C21 H15 N3
;
_journal_coden_Cambridge 179
_journal_volume 53
_journal_year 2014
_journal_page_first 2138
_journal_name_full 'Angew.Chem.,Int.Ed. '
loop_
_publ_author_name
"H.T.Black"
"D.F.Perepichka"
_chemical_name_systematic
;
2,6-diphenyl-1,7-dihydrodipyrrolo[2,3-b:3',2'-e]pyridine
;
_cell_volume   1476.801
_exptl_crystal_colour 'colorless'
_exptl_crystal_density_diffrn 1.391
_diffrn_ambient_temperature 100
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.0275
_refine_ls_wR_factor_gt 0.0275
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 21'
_symmetry_Int_Tables_number 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,1/2+y,-z
_cell_length_a 11.2017(1)
_cell_length_b 7.2238(1)
_cell_length_c 18.2529(2)
_cell_angle_alpha 90
_cell_angle_beta 90.9481(3)
_cell_angle_gamma 90
_cell_formula_units_Z 4
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
N 0.68
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N1 N 0.99433(11) 0.4266(2) 1.02047(7)
H1 H 1.0754(18) 0.425(3) 1.029(1)
N2 N 0.99109(11) 0.4101(2) 0.88880(7)
N3 N 0.93944(12) 0.3958(2) 0.76040(7)
H2 H 1.012(2) 0.375(4) 0.7446(11)
C1 C 0.93786(14) 0.4339(2) 0.95328(8)
C2 C 0.91226(14) 0.4171(2) 0.83296(8)
C3 C 0.83722(14) 0.4245(2) 0.71750(9)
C4 C 0.74323(14) 0.4583(3) 0.76236(8)
H3 H 0.66300 0.48070 0.74720
C5 C 0.78739(13) 0.4542(2) 0.83632(9)
C6 C 0.73706(14) 0.4827(2) 0.90480(8)
H4 H 0.65450 0.50900 0.90990
C7 C 0.81402(13) 0.4704(2) 0.96511(9)
C8 C 0.80013(14) 0.4853(2) 1.04232(8)
H5 H 0.72780 0.50990 1.06700
C9 C 0.90987(14) 0.4579(2) 1.07448(9)
C10 C 0.84003(14) 0.4236(2) 0.63720(9)
C11 C 0.74982(15) 0.5161(3) 0.59770(9)
H6 H 0.68970 0.58140 0.62310
C12 C 0.74764(16) 0.5129(3) 0.52174(9)
H7 H 0.68620 0.57650 0.49550
C13 C 0.83465(16) 0.4173(3) 0.48365(9)
H8 H 0.83170 0.41280 0.43160
C14 C 0.92567(16) 0.3287(3) 0.52208(9)
H9 H 0.98620 0.26530 0.49630
C15 C 0.92893(15) 0.3322(3) 0.59810(9)
H10 H 0.99220 0.27190 0.62390
C16 C 0.94067(13) 0.4486(2) 1.15241(8)
C17 C 0.86071(14) 0.5170(2) 1.20426(9)
H11 H 0.78750 0.57130 1.18830
C18 C 0.88735(15) 0.5064(2) 1.27837(9)
H12 H 0.83240 0.55320 1.31280
C19 C 0.99425(15) 0.4273(3) 1.30285(8)
H13 H 1.01260 0.42110 1.35380
C20 C 1.07383(14) 0.3577(2) 1.25215(9)
H14 H 1.14680 0.30330 1.26840
C21 C 1.04671(14) 0.3676(2) 1.17758(9)
H15 H 1.10120 0.31850 1.14330
N4 N 0.32885(12) 0.4581(2) 0.16411(7)
H16 H 0.261(2) 0.507(4) 0.1822(12)
N5 N 0.27207(11) 0.4573(2) 0.03618(7)
N6 N 0.26347(11) 0.4433(2) -0.09583(7)
H17 H 0.1814(19) 0.454(3) -0.1028(11)
C22 C 0.34970(14) 0.4250(2) 0.09125(9)
C23 C 0.31839(13) 0.4146(2) -0.02896(8)
C24 C 0.34040(14) 0.3842(2) -0.15032(9)
C25 C 0.44412(14) 0.3207(2) -0.11910(9)
H18 H 0.51090 0.27300 -0.14440
C26 C 0.43406(14) 0.3390(2) -0.04161(9)
C27 C 0.51040(14) 0.3037(2) 0.01775(8)
H19 H 0.58770 0.25230 0.01170
C28 C 0.46667(13) 0.3483(2) 0.08677(9)
C29 C 0.51206(14) 0.3323(2) 0.15995(9)
H20 H 0.58800 0.28470 0.17420
C30 C 0.42668(14) 0.3978(2) 0.20606(9)
C31 C 0.31130(13) 0.4043(2) -0.22875(8)
C32 C 0.37913(14) 0.3063(3) -0.27958(9)
H21 H 0.44220 0.22840 -0.26280
C33 C 0.35514(15) 0.3218(3) -0.35426(9)
H22 H 0.40230 0.25530 -0.38810
C34 C 0.26266(15) 0.4341(3) -0.37975(9)
H23 H 0.24540 0.44300 -0.43080
C35 C 0.19578(14) 0.5329(3) -0.32976(9)
H24 H 0.13270 0.61050 -0.34680
C36 C 0.22006(14) 0.5197(2) -0.25483(9)
H25 H 0.17430 0.58970 -0.22130
C37 C 0.42944(13) 0.4087(2) 0.28648(9)
C38 C 0.51670(14) 0.3089(3) 0.32609(9)
H26 H 0.57150 0.23300 0.30070
C39 C 0.52351(15) 0.3202(3) 0.40181(9)
H27 H 0.58350 0.25300 0.42790
C40 C 0.44297(15) 0.4297(3) 0.44011(9)
H28 H 0.44790 0.43730 0.49200
C41 C 0.35598(15) 0.5270(3) 0.40174(9)
H29 H 0.30040 0.60080 0.42750
C42 C 0.34921(14) 0.5175(3) 0.32547(9)
H30 H 0.28940 0.58580 0.29970
N1A N 0.00567(11) 0.9266(2) -0.02047(7)
H1A H -0.0754(18) 0.925(3) -0.029(1)
N2A N 0.00891(11) 0.9101(2) 0.11120(7)
N3A N 0.06056(12) 0.8958(2) 0.23960(7)
H2A H -0.012(2) 0.875(4) 0.2554(11)
C1A C 0.06214(14) 0.9339(2) 0.04672(8)
C2A C 0.08774(14) 0.9171(2) 0.16704(8)
C3A C 0.16278(14) 0.9245(2) 0.28250(9)
C4A C 0.25677(14) 0.9583(3) 0.23764(8)
H3A H 0.33700 0.98070 0.25280
C5A C 0.21261(13) 0.9542(2) 0.16368(9)
C6A C 0.26294(14) 0.9827(2) 0.09520(8)
H4A H 0.34550 1.00900 0.09010
C7A C 0.18598(13) 0.9704(2) 0.03489(9)
C8A C 0.19987(14) 0.9853(2) -0.04232(8)
H5A H 0.27220 1.00990 -0.06700
C9A C 0.09013(14) 0.9579(2) -0.07448(9)
C10A C 0.15997(14) 0.9236(2) 0.36280(9)
C11A C 0.25018(15) 1.0161(3) 0.40230(9)
H6A H 0.31030 1.08140 0.37690
C12A C 0.25236(16) 1.0129(3) 0.47826(9)
H7A H 0.31380 1.07650 0.50450
C13A C 0.16535(16) 0.9173(3) 0.51635(9)
H8A H 0.16830 0.91280 0.56840
C14A C 0.07433(16) 0.8287(3) 0.47792(9)
H9A H 0.01380 0.76530 0.50370
C15A C 0.07107(15) 0.8322(3) 0.40190(9)
H10A H 0.00780 0.77190 0.37610
C16A C 0.05933(13) 0.9486(2) -0.15241(8)
C17A C 0.13929(14) 1.0170(2) -0.20426(9)
H11A H 0.21250 1.07130 -0.18830
C18A C 0.11265(15) 1.0064(2) -0.27837(9)
H12A H 0.16760 1.05320 -0.31280
C19A C 0.00575(15) 0.9273(3) -0.30285(8)
H13A H -0.01260 0.92110 -0.35380
C20A C -0.07383(14) 0.8577(2) -0.25215(9)
H14A H -0.14680 0.80330 -0.26840
C21A C -0.04671(14) 0.8676(2) -0.17758(9)
H15A H -0.10120 0.81850 -0.14330
N4A N 0.67115(12) 0.9581(2) 0.83589(7)
H16A H 0.739(2) 1.007(4) 0.8178(12)
N5A N 0.72793(11) 0.9573(2) 0.96382(7)
N6A N 0.73653(11) 0.9433(2) 1.09583(7)
H17A H 0.8186(19) 0.954(3) 1.1028(11)
C22A C 0.65030(14) 0.9250(2) 0.90875(9)
C23A C 0.68161(13) 0.9146(2) 1.02896(8)
C24A C 0.65960(14) 0.8842(2) 1.15032(9)
C25A C 0.55588(14) 0.8207(2) 1.11910(9)
H18A H 0.48910 0.77300 1.14440
C26A C 0.56594(14) 0.8390(2) 1.04161(9)
C27A C 0.48960(14) 0.8037(2) 0.98225(8)
H19A H 0.41230 0.75230 0.98830
C28A C 0.53333(13) 0.8483(2) 0.91323(9)
C29A C 0.48794(14) 0.8323(2) 0.84005(9)
H20A H 0.41200 0.78470 0.82580
C30A C 0.57332(14) 0.8978(2) 0.79394(9)
C31A C 0.68870(13) 0.9043(2) 1.22875(8)
C32A C 0.62087(14) 0.8063(3) 1.27958(9)
H21A H 0.55780 0.72840 1.26280
C33A C 0.64486(15) 0.8218(3) 1.35426(9)
H22A H 0.59770 0.75530 1.38810
C34A C 0.73734(15) 0.9341(3) 1.37975(9)
H23A H 0.75460 0.94300 1.43080
C35A C 0.80422(14) 1.0329(3) 1.32976(9)
H24A H 0.86730 1.11050 1.34680
C36A C 0.77994(14) 1.0197(2) 1.25483(9)
H25A H 0.82570 1.08970 1.22130
C37A C 0.57056(13) 0.9087(2) 0.71352(9)
C38A C 0.48330(14) 0.8089(3) 0.67391(9)
H26A H 0.42850 0.73300 0.69930
C39A C 0.47649(15) 0.8202(3) 0.59819(9)
H27A H 0.41650 0.75300 0.57210
C40A C 0.55703(15) 0.9297(3) 0.55989(9)
H28A H 0.55210 0.93730 0.50800
C41A C 0.64402(15) 1.0270(3) 0.59826(9)
H29A H 0.69960 1.10080 0.57250
C42A C 0.65079(14) 1.0175(3) 0.67453(9)
H30A H 0.71060 1.08580 0.70030
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
N1 H1 0.919 1_555 1_555
N2 C1 1.339 1_555 1_555
N3 H2 0.880 1_555 1_555
C1 N1 1.372 1_555 1_555
C2 N2 1.338 1_555 1_555
C3 N3 1.392 1_555 1_555
C4 C3 1.366 1_555 1_555
H3 C4 0.950 1_555 1_555
C5 C2 1.427 1_555 1_555
C6 C5 1.395 1_555 1_555
H4 C6 0.950 1_555 1_555
C7 C1 1.432 1_555 1_555
C8 C7 1.424 1_555 1_555
H5 C8 0.950 1_555 1_555
C9 N1 1.396 1_555 1_555
C10 C3 1.467 1_555 1_555
C11 C10 1.401 1_555 1_555
H6 C11 0.949 1_555 1_555
C12 C11 1.386 1_555 1_555
H7 C12 0.950 1_555 1_555
C13 C12 1.390 1_555 1_555
H8 C13 0.951 1_555 1_555
C14 C13 1.385 1_555 1_555
H9 C14 0.949 1_555 1_555
C15 C10 1.400 1_555 1_555
H10 C15 0.950 1_555 1_555
C16 C9 1.460 1_555 1_555
C17 C16 1.404 1_555 1_555
H11 C17 0.950 1_555 1_555
C18 C17 1.383 1_555 1_555
H12 C18 0.949 1_555 1_555
C19 C18 1.394 1_555 1_555
H13 C19 0.950 1_555 1_555
C20 C19 1.390 1_555 1_555
H14 C20 0.950 1_555 1_555
C21 C16 1.395 1_555 1_555
H15 C21 0.950 1_555 1_555
N4 H16 0.905 1_555 1_555
N5 C22 1.339 1_555 1_555
N6 H17 0.929 1_555 1_555
C22 N4 1.375 1_555 1_555
C23 N5 1.341 1_555 1_555
C24 N6 1.394 1_555 1_555
C25 C24 1.365 1_555 1_555
H18 C25 0.950 1_555 1_555
C26 C23 1.428 1_555 1_555
C27 C26 1.393 1_555 1_555
H19 C27 0.950 1_555 1_555
C28 C22 1.426 1_555 1_555
C29 C28 1.426 1_555 1_555
H20 C29 0.950 1_555 1_555
C30 N4 1.396 1_555 1_555
C31 C24 1.470 1_555 1_555
C32 C31 1.401 1_555 1_555
H21 C32 0.950 1_555 1_555
C33 C32 1.390 1_555 1_555
H22 C33 0.950 1_555 1_555
C34 C33 1.390 1_555 1_555
H23 C34 0.951 1_555 1_555
C35 C34 1.388 1_555 1_555
H24 C35 0.950 1_555 1_555
C36 C31 1.396 1_555 1_555
H25 C36 0.950 1_555 1_555
C37 C30 1.470 1_555 1_555
C38 C37 1.405 1_555 1_555
H26 C38 0.950 1_555 1_555
C39 C38 1.385 1_555 1_555
H27 C39 0.950 1_555 1_555
C40 C39 1.396 1_555 1_555
H28 C40 0.949 1_555 1_555
C41 C40 1.383 1_555 1_555
H29 C41 0.950 1_555 1_555
C42 C37 1.398 1_555 1_555
H30 C42 0.950 1_555 1_555
N1A H1A 0.919 1_555 1_555
N2A C1A 1.339 1_555 1_555
N3A H2A 0.880 1_555 1_555
C1A N1A 1.372 1_555 1_555
C2A N2A 1.338 1_555 1_555
C3A N3A 1.392 1_555 1_555
C4A C3A 1.366 1_555 1_555
H3A C4A 0.950 1_555 1_555
C5A C2A 1.427 1_555 1_555
C6A C5A 1.395 1_555 1_555
H4A C6A 0.950 1_555 1_555
C7A C1A 1.432 1_555 1_555
C8A C7A 1.424 1_555 1_555
H5A C8A 0.950 1_555 1_555
C9A N1A 1.396 1_555 1_555
C10A C3A 1.467 1_555 1_555
C11A C10A 1.401 1_555 1_555
H6A C11A 0.949 1_555 1_555
C12A C11A 1.386 1_555 1_555
H7A C12A 0.950 1_555 1_555
C13A C12A 1.390 1_555 1_555
H8A C13A 0.951 1_555 1_555
C14A C13A 1.385 1_555 1_555
H9A C14A 0.949 1_555 1_555
C15A C10A 1.400 1_555 1_555
H10A C15A 0.950 1_555 1_555
C16A C9A 1.460 1_555 1_555
C17A C16A 1.404 1_555 1_555
H11A C17A 0.950 1_555 1_555
C18A C17A 1.383 1_555 1_555
H12A C18A 0.949 1_555 1_555
C19A C18A 1.394 1_555 1_555
H13A C19A 0.950 1_555 1_555
C20A C19A 1.390 1_555 1_555
H14A C20A 0.950 1_555 1_555
C21A C16A 1.395 1_555 1_555
H15A C21A 0.950 1_555 1_555
N4A H16A 0.905 1_555 1_555
N5A C22A 1.339 1_555 1_555
N6A H17A 0.929 1_555 1_555
C22A N4A 1.375 1_555 1_555
C23A N5A 1.341 1_555 1_555
C24A N6A 1.394 1_555 1_555
C25A C24A 1.365 1_555 1_555
H18A C25A 0.950 1_555 1_555
C26A C23A 1.428 1_555 1_555
C27A C26A 1.393 1_555 1_555
H19A C27A 0.950 1_555 1_555
C28A C22A 1.426 1_555 1_555
C29A C28A 1.426 1_555 1_555
H20A C29A 0.950 1_555 1_555
C30A N4A 1.396 1_555 1_555
C31A C24A 1.470 1_555 1_555
C32A C31A 1.401 1_555 1_555
H21A C32A 0.950 1_555 1_555
C33A C32A 1.390 1_555 1_555
H22A C33A 0.950 1_555 1_555
C34A C33A 1.390 1_555 1_555
H23A C34A 0.951 1_555 1_555
C35A C34A 1.388 1_555 1_555
H24A C35A 0.950 1_555 1_555
C36A C31A 1.396 1_555 1_555
H25A C36A 0.950 1_555 1_555
C37A C30A 1.470 1_555 1_555
C38A C37A 1.405 1_555 1_555
H26A C38A 0.950 1_555 1_555
C39A C38A 1.385 1_555 1_555
H27A C39A 0.950 1_555 1_555
C40A C39A 1.396 1_555 1_555
H28A C40A 0.949 1_555 1_555
C41A C40A 1.383 1_555 1_555
H29A C41A 0.950 1_555 1_555
C42A C37A 1.398 1_555 1_555
H30A C42A 0.950 1_555 1_555
N3 C2 1.373 1_555 1_555
C4 C5 1.430 1_555 1_555
C6 C7 1.390 1_555 1_555
C8 C9 1.368 1_555 1_555
C14 C15 1.388 1_555 1_555
C20 C21 1.392 1_555 1_555
N6 C23 1.373 1_555 1_555
C25 C26 1.427 1_555 1_555
C27 C28 1.397 1_555 1_555
C29 C30 1.369 1_555 1_555
C35 C36 1.393 1_555 1_555
C41 C42 1.395 1_555 1_555
N3A C2A 1.373 1_555 1_555
C4A C5A 1.430 1_555 1_555
C6A C7A 1.390 1_555 1_555
C8A C9A 1.368 1_555 1_555
C14A C15A 1.388 1_555 1_555
C20A C21A 1.392 1_555 1_555
N6A C23A 1.373 1_555 1_555
C25A C26A 1.427 1_555 1_555
C27A C28A 1.397 1_555 1_555
C29A C30A 1.369 1_555 1_555
C35A C36A 1.393 1_555 1_555
C41A C42A 1.395 1_555 1_555
#END

data_CSD_CIF_WODLAC
_audit_creation_date 2000-11-21
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD WODLAC
_database_code_depnum_ccdc_archive 'CCDC 149788'
_chemical_formula_sum 'C38 H52 Ir2 O12'
_chemical_formula_moiety
;
C30 H42 Ir2 O12,C8 H10
;
_journal_coden_Cambridge 4
_journal_volume 122
_journal_year 2000
_journal_page_first 7414
_journal_name_full 'J.Am.Chem.Soc. '
loop_
_publ_author_name
"T.Matsumoto"
"D.J.Taube"
"R.A.Periana"
"H.Taube"
"H.Yoshida"
_chemical_name_systematic
;
bis((μ₂-Acetylacetonato-C,O,O')-(acetylacetonato-O,O')-(acetylacetonato-C^3
^)-iridium(iii)) p-xylene solvate
;
_cell_volume    942.124
_exptl_crystal_colour 'yellow'
_exptl_crystal_description 'prismatic'
_diffrn_ambient_temperature ?
_diffrn_special_details
;
The study was carried out at room temperature,in the range 283-303K

;
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.0349
_refine_ls_wR_factor_gt 0.0349
_symmetry_cell_setting triclinic
_symmetry_space_group_name_H-M 'P -1'
_symmetry_Int_Tables_number 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,-z
_cell_length_a 8.394(1)
_cell_length_b 14.177(2)
_cell_length_c 8.089(2)
_cell_angle_alpha 93.20(2)
_cell_angle_beta 96.77(2)
_cell_angle_gamma 98.74(1)
_cell_formula_units_Z 1
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
Ir 1.32
O 0.68
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Ir1 Ir 0.05802(3) 0.14624(2) 0.08052(3)
O1 O 0.1026(5) 0.0993(3) -0.1489(5)
O2 O 0.2530(8) 0.3837(4) -0.0435(8)
O3 O 0.1759(5) 0.0484(3) 0.1986(5)
O4 O 0.0202(6) 0.1928(3) 0.3108(6)
O5 O -0.0535(6) 0.2443(3) -0.0370(6)
O6 O 0.4882(7) 0.1572(4) 0.0969(8)
C1 C 0.2762(8) 0.2523(4) 0.1151(8)
C2 C 0.630(1) 0.5152(6) 0.417(1)
C3 C 0.480(1) 0.4989(6) 0.328(1)
C4 C 0.654(1) 0.5173(6) 0.590(1)
C5 C 0.4141(9) 0.2036(5) 0.185(1)
C6 C 0.1603(8) 0.0229(5) -0.1759(8)
C7 C 0.2956(9) 0.3049(5) -0.0367(10)
C8 C 0.452(1) 0.2115(7) 0.372(1)
C9 C 0.364(1) 0.2639(6) -0.184(1)
C10 C 0.2218(7) -0.0209(4) 0.1217(8)
C11 C 0.3157(9) -0.0812(5) 0.2308(9)
C12 C -0.1914(8) 0.0455(4) 0.0560(8)
C13 C -0.0471(9) 0.2666(5) 0.3358(9)
C14 C 0.1954(9) 0.0040(5) -0.3507(8)
C15 C -0.103(1) 0.3235(6) 0.215(1)
C16 C -0.171(1) 0.3821(6) -0.068(1)
C17 C -0.1063(9) 0.3113(5) 0.0427(10)
C18 C -0.062(1) 0.2917(7) 0.516(1)
C19 C 0.763(2) 0.5311(8) 0.342(2)
H1 H 0.43230 0.14160 0.42120
H2 H 0.57680 0.24470 0.41150
H3 H 0.37260 0.25560 0.42820
H4 H 0.39500 0.19410 -0.16040
H5 H 0.27460 0.25640 -0.29520
H6 H 0.47200 0.31080 -0.20840
H7 H 0.24160 -0.11160 0.32280
H8 H 0.34940 -0.13910 0.15670
H9 H 0.42470 -0.03800 0.29660
H10 H 0.24460 -0.06190 -0.36200
H11 H 0.08470 -0.00180 -0.43710
H12 H 0.28290 0.06240 -0.38340
H13 H -0.21420 0.43710 0.00420
H14 H -0.07460 0.41650 -0.13520
H15 H -0.26950 0.34650 -0.15980
H16 H 0.05800 0.30580 0.58920
H17 H -0.11940 0.35440 0.52870
H18 H -0.13390 0.23240 0.56730
H19 H 0.25990 0.30500 0.21260
H20 H -0.25840 0.09030 0.09720
H21 H -0.14220 0.36690 0.25650
H22 H 0.84290 0.47820 0.36930
H23 H 0.73270 0.52730 0.20520
H24 H 0.83310 0.60180 0.38020
H25 H 0.46540 0.49260 0.18050
H26 H 0.76590 0.52350 0.64130
C12A C 0.1914(8) -0.0455(4) -0.0560(8)
Ir1A Ir -0.05802(3) -0.14624(2) -0.08052(3)
O1A O -0.1026(5) -0.0993(3) 0.1489(5)
C6A C -0.1603(8) -0.0229(5) 0.1759(8)
H20A H 0.25840 -0.09030 -0.09720
C10A C -0.2218(7) 0.0209(4) -0.1217(8)
O3A O -0.1759(5) -0.0484(3) -0.1986(5)
O4A O -0.0202(6) -0.1928(3) -0.3108(6)
C13A C 0.0471(9) -0.2666(5) -0.3358(9)
C15A C 0.103(1) -0.3235(6) -0.215(1)
C17A C 0.1063(9) -0.3113(5) -0.0427(10)
O5A O 0.0535(6) -0.2443(3) 0.0370(6)
C1A C -0.2762(8) -0.2523(4) -0.1151(8)
C5A C -0.4141(9) -0.2036(5) -0.185(1)
O6A O -0.4882(7) -0.1572(4) -0.0969(8)
C8A C -0.452(1) -0.2115(7) -0.372(1)
H1A H -0.43230 -0.14160 -0.42120
H2A H -0.57680 -0.24470 -0.41150
H3A H -0.37260 -0.25560 -0.42820
C7A C -0.2956(9) -0.3049(5) 0.0367(10)
O2A O -0.2530(8) -0.3837(4) 0.0435(8)
C9A C -0.364(1) -0.2639(6) 0.184(1)
H4A H -0.39500 -0.19410 0.16040
H5A H -0.27460 -0.25640 0.29520
H6A H -0.47200 -0.31080 0.20840
H19A H -0.25990 -0.30500 -0.21260
C16A C 0.171(1) -0.3821(6) 0.068(1)
H13A H 0.21420 -0.43710 -0.00420
H14A H 0.07460 -0.41650 0.13520
H15A H 0.26950 -0.34650 0.15980
H21A H 0.14220 -0.36690 -0.25650
C18A C 0.062(1) -0.2917(7) -0.516(1)
H16A H -0.05800 -0.30580 -0.58920
H17A H 0.11940 -0.35440 -0.52870
H18A H 0.13390 -0.23240 -0.56730
C11A C -0.3157(9) 0.0812(5) -0.2308(9)
H7A H -0.24160 0.11160 -0.32280
H8A H -0.34940 0.13910 -0.15670
H9A H -0.42470 0.03800 -0.29660
C14A C -0.1954(9) -0.0040(5) 0.3507(8)
H10A H -0.24460 0.06190 0.36200
H11A H -0.08470 0.00180 0.43710
H12A H -0.28290 -0.06240 0.38340
C4A C 0.346(1) 0.4827(6) 0.410(1)
C2A C 0.370(1) 0.4848(6) 0.583(1)
C3A C 0.520(1) 0.5011(6) 0.672(1)
H25A H 0.53460 0.50740 0.81950
C19A C 0.237(2) 0.4689(8) 0.658(2)
H22A H 0.15710 0.52180 0.63070
H23A H 0.26730 0.47270 0.79480
H24A H 0.16690 0.39820 0.61980
H26A H 0.23410 0.47650 0.35870
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Ir1 O1 2.032 1_555 1_555
O1 C6 1.270 1_555 1_555
O2 C7 1.226 1_555 1_555
O3 Ir1 2.039 1_555 1_555
O4 Ir1 2.018 1_555 1_555
O5 Ir1 2.011 1_555 1_555
O6 C5 1.226 1_555 1_555
C1 Ir1 2.165 1_555 1_555
C2 C3 1.355 1_555 1_555
C3 H25 1.182 1_555 1_555
C4 C2 1.388 1_555 1_555
C5 C1 1.506 1_555 1_555
C6 C14 1.496 1_555 1_555
C7 C1 1.484 1_555 1_555
C8 C5 1.503 1_555 1_555
C9 C7 1.508 1_555 1_555
C10 O3 1.266 1_555 1_555
C11 C10 1.502 1_555 1_555
C12 Ir1 2.329 1_555 1_555
C13 O4 1.280 1_555 1_555
C14 H10 1.081 1_555 1_555
C15 C13 1.386 1_555 1_555
C16 C17 1.502 1_555 1_555
C17 O5 1.281 1_555 1_555
C18 C13 1.505 1_555 1_555
C19 C2 1.328 1_555 1_555
H1 C8 1.085 1_555 1_555
H2 C8 1.084 1_555 1_555
H3 C8 1.099 1_555 1_555
H4 C9 1.082 1_555 1_555
H5 C9 1.091 1_555 1_555
H6 C9 1.085 1_555 1_555
H7 C11 1.091 1_555 1_555
H8 C11 1.081 1_555 1_555
H9 C11 1.084 1_555 1_555
H11 C14 1.084 1_555 1_555
H12 C14 1.086 1_555 1_555
H13 C16 1.080 1_555 1_555
H14 C16 1.096 1_555 1_555
H15 C16 1.085 1_555 1_555
H16 C18 1.091 1_555 1_555
H17 C18 1.079 1_555 1_555
H18 C18 1.090 1_555 1_555
H19 C1 1.091 1_555 1_555
H20 C12 0.980 1_555 1_555
H21 C15 0.815 1_555 1_555
H22 C19 1.094 1_555 1_555
H23 C19 1.102 1_555 1_555
H24 C19 1.091 1_555 1_555
H26 C4 0.970 1_555 1_555
C12A C6 1.439 1_555 1_555
Ir1A C12A 2.329 1_555 1_555
O1A Ir1A 2.032 1_555 1_555
C6A C12 1.439 1_555 1_555
H20A C12A 0.980 1_555 1_555
C10A C12 1.443 1_555 1_555
O3A Ir1A 2.039 1_555 1_555
O4A Ir1A 2.018 1_555 1_555
C13A O4A 1.280 1_555 1_555
C15A C13A 1.386 1_555 1_555
C17A C15A 1.391 1_555 1_555
O5A Ir1A 2.011 1_555 1_555
C1A Ir1A 2.165 1_555 1_555
C5A C1A 1.506 1_555 1_555
O6A C5A 1.226 1_555 1_555
C8A C5A 1.503 1_555 1_555
H1A C8A 1.085 1_555 1_555
H2A C8A 1.084 1_555 1_555
H3A C8A 1.099 1_555 1_555
C7A C1A 1.484 1_555 1_555
O2A C7A 1.226 1_555 1_555
C9A C7A 1.508 1_555 1_555
H4A C9A 1.082 1_555 1_555
H5A C9A 1.091 1_555 1_555
H6A C9A 1.085 1_555 1_555
H19A C1A 1.091 1_555 1_555
C16A C17A 1.502 1_555 1_555
H13A C16A 1.080 1_555 1_555
H14A C16A 1.096 1_555 1_555
H15A C16A 1.085 1_555 1_555
H21A C15A 0.815 1_555 1_555
C18A C13A 1.505 1_555 1_555
H16A C18A 1.091 1_555 1_555
H17A C18A 1.079 1_555 1_555
H18A C18A 1.090 1_555 1_555
C11A C10A 1.502 1_555 1_555
H7A C11A 1.091 1_555 1_555
H8A C11A 1.081 1_555 1_555
H9A C11A 1.084 1_555 1_555
C14A C6A 1.496 1_555 1_555
H10A C14A 1.081 1_555 1_555
H11A C14A 1.084 1_555 1_555
H12A C14A 1.086 1_555 1_555
C4A C3 1.368 1_555 1_555
C2A C4A 1.388 1_555 1_555
C3A C4 1.368 1_555 1_555
H25A C3A 1.182 1_555 1_555
C19A C2A 1.328 1_555 1_555
H22A C19A 1.094 1_555 1_555
H23A C19A 1.102 1_555 1_555
H24A C19A 1.091 1_555 1_555
H26A C4A 0.970 1_555 1_555
C10 C12A 1.443 1_555 1_555
C15 C17 1.391 1_555 1_555
O1A C6A 1.270 1_555 1_555
C10A O3A 1.266 1_555 1_555
C17A O5A 1.281 1_555 1_555
C2A C3A 1.355 1_555 1_555
#END

data_CSD_CIF_WUXVIW
_audit_creation_date 2015-10-15
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD WUXVIW
_database_code_depnum_ccdc_archive 'CCDC 1415464'
_chemical_formula_sum 'C33.5 H28 F6 O0.5 P2'
_chemical_formula_moiety
;
C33 H26 P1 1+,F6 P1 1-,0.5(C1 H4 O1)
;
_journal_coden_Cambridge 222
_journal_volume 44
_journal_year 2015
_journal_page_first 20367
_journal_name_full 'Dalton Trans. '
loop_
_publ_author_name
"Z.Ahmadi"
"L.P.E.Yunker"
"A.G.Oliver"
"J.Scott McIndoe"
_chemical_name_systematic
;
triphenyl(4-(phenylethynyl)benzyl)phosphonium hexafluorophosphate methanol 
solvate
;
_cell_volume   2962.684
_exptl_crystal_colour 'colorless'
_exptl_crystal_density_diffrn 1.378
_exptl_crystal_description 'block'
_diffrn_ambient_temperature 120
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.0352
_refine_ls_wR_factor_gt 0.0352
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 21/c'
_symmetry_Int_Tables_number 14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,1/2+y,1/2-z
3 -x,-y,-z
4 x,-1/2-y,-1/2+z
_cell_length_a 9.7820(12)
_cell_length_b 15.0655(19)
_cell_length_c 20.388(3)
_cell_angle_alpha 90
_cell_angle_beta 99.581(2)
_cell_angle_gamma 90
_cell_formula_units_Z 4
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
F 0.64
O 0.68
P 1.05
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
P1 P 0.09124(4) 0.76798(2) 0.334233(18)
C1 C 0.08273(16) 0.7278(1) 0.41760(7)
H1 H 0.17420 0.73570 0.44610
H2 H 0.01400 0.76320 0.43690
C2 C 0.04226(16) 0.63087(10) 0.41671(7)
C3 C -0.09624(17) 0.60503(11) 0.40599(8)
H3 H -0.16720 0.64880 0.39970
C4 C -0.13121(18) 0.51577(11) 0.40437(8)
H4 H -0.22610 0.49880 0.39700
C5 C -0.02842(18) 0.45072(10) 0.41342(8)
C6 C 0.11077(18) 0.47663(11) 0.42481(8)
H5 H 0.18180 0.43300 0.43160
C7 C 0.14522(17) 0.56598(11) 0.42626(8)
H6 H 0.24000 0.58310 0.43380
C8 C -0.06596(19) 0.35828(11) 0.41299(8)
C9 C -0.09951(19) 0.28194(11) 0.41299(8)
C10 C -0.13961(17) 0.19023(10) 0.41574(7)
C11 C -0.27807(17) 0.16757(11) 0.41565(8)
H7 H -0.34680 0.21270 0.41180
C12 C -0.31541(18) 0.07990(11) 0.42116(8)
H8 H -0.40960 0.06500 0.42150
C13 C -0.21611(18) 0.01358(11) 0.42614(8)
H9 H -0.24210 -0.04670 0.43010
C14 C -0.07891(18) 0.03537(11) 0.42540(8)
H10 H -0.01110 -0.01020 0.42820
C15 C -0.03978(17) 0.12309(11) 0.42058(8)
H11 H 0.05470 0.13770 0.42060
C16 C -0.07967(15) 0.7786(1) 0.28618(7)
C17 C -0.09801(18) 0.76897(11) 0.21714(8)
H12 H -0.02250 0.75140 0.19620
C18 C -0.2271(2) 0.78514(12) 0.17923(9)
H13 H -0.23980 0.77910 0.13220
C19 C -0.33737(19) 0.81007(12) 0.2099(1)
H14 H -0.42580 0.82060 0.18380
C20 C -0.31938(18) 0.81971(12) 0.27839(10)
H15 H -0.39550 0.83680 0.29910
C21 C -0.19054(16) 0.80453(10) 0.31686(8)
H16 H -0.17800 0.81170 0.36380
C22 C 0.19071(16) 0.69072(10) 0.29509(7)
C23 C 0.12985(17) 0.61146(10) 0.26871(8)
H17 H 0.03340 0.60160 0.26700
C24 C 0.21073(19) 0.54777(11) 0.24525(8)
H18 H 0.16990 0.49390 0.22730
C25 C 0.35119(19) 0.56212(12) 0.24787(9)
H19 H 0.40640 0.51800 0.23160
C26 C 0.41202(18) 0.64016(12) 0.27403(9)
H20 H 0.50860 0.64940 0.27570
C27 C 0.33210(17) 0.70502(11) 0.29788(8)
H21 H 0.37360 0.75860 0.31590
C28 C 0.17289(15) 0.87528(10) 0.33859(7)
C29 C 0.17368(18) 0.92210(11) 0.27924(8)
H22 H 0.13220 0.89720 0.23790
C30 C 0.23532(19) 1.00486(12) 0.28138(9)
H23 H 0.23660 1.03680 0.24130
C31 C 0.29531(17) 1.04160(11) 0.34177(9)
H24 H 0.33730 1.09850 0.34290
C32 C 0.29419(17) 0.99581(11) 0.40014(8)
H25 H 0.33480 1.02150 0.44140
C33 C 0.23375(16) 0.91207(10) 0.39889(8)
H26 H 0.23410 0.88020 0.43910
P2 P 0.59346(4) 0.76111(3) 0.47368(2)
F1 F 0.43262(10) 0.73436(7) 0.46690(5)
F2 F 0.60260(11) 0.70679(9) 0.40716(5)
F3 F 0.75378(10) 0.78796(8) 0.47966(6)
F4 F 0.63657(12) 0.67388(7) 0.51574(6)
F5 F 0.58458(12) 0.81380(8) 0.54027(6)
F6 F 0.55051(12) 0.84731(8) 0.43053(7)
O1 O 0.4247(3) 0.5958(2) 0.58424(17)
H27 H 0.44160 0.63070 0.55450
C34 C 0.4987(5) 0.5174(3) 0.5813(4)
H28 H 0.48550 0.49600 0.53520
H29 H 0.46520 0.47240 0.60950
H30 H 0.59750 0.52840 0.59690
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
P1 C1 1.819 1_555 1_555
C1 H1 0.990 1_555 1_555
H2 C1 0.990 1_555 1_555
C2 C1 1.512 1_555 1_555
C3 C2 1.391 1_555 1_555
H3 C3 0.951 1_555 1_555
C4 C3 1.387 1_555 1_555
H4 C4 0.950 1_555 1_555
C5 C4 1.394 1_555 1_555
C6 C5 1.398 1_555 1_555
H5 C6 0.950 1_555 1_555
C7 C2 1.394 1_555 1_555
H6 C7 0.950 1_555 1_555
C8 C5 1.440 1_555 1_555
C9 C8 1.196 1_555 1_555
C10 C9 1.440 1_555 1_555
C11 C10 1.396 1_555 1_555
H7 C11 0.950 1_555 1_555
C12 C11 1.380 1_555 1_555
H8 C12 0.949 1_555 1_555
C13 C12 1.385 1_555 1_555
H9 C13 0.950 1_555 1_555
C14 C13 1.384 1_555 1_555
H10 C14 0.950 1_555 1_555
C15 C10 1.398 1_555 1_555
H11 C15 0.950 1_555 1_555
C16 P1 1.799 1_555 1_555
C17 C16 1.397 1_555 1_555
H12 C17 0.950 1_555 1_555
C18 C17 1.388 1_555 1_555
H13 C18 0.950 1_555 1_555
C19 C18 1.386 1_555 1_555
H14 C19 0.950 1_555 1_555
C20 C19 1.386 1_555 1_555
H15 C20 0.951 1_555 1_555
C21 C16 1.395 1_555 1_555
H16 C21 0.951 1_555 1_555
C22 P1 1.788 1_555 1_555
C23 C22 1.401 1_555 1_555
H17 C23 0.950 1_555 1_555
C24 C23 1.379 1_555 1_555
H18 C24 0.951 1_555 1_555
C25 C24 1.383 1_555 1_555
H19 C25 0.950 1_555 1_555
C26 C25 1.384 1_555 1_555
H20 C26 0.950 1_555 1_555
C27 C22 1.392 1_555 1_555
H21 C27 0.950 1_555 1_555
C28 P1 1.799 1_555 1_555
C29 C28 1.402 1_555 1_555
H22 C29 0.950 1_555 1_555
C30 C29 1.382 1_555 1_555
H23 C30 0.950 1_555 1_555
C31 C30 1.388 1_555 1_555
H24 C31 0.949 1_555 1_555
C32 C31 1.377 1_555 1_555
H25 C32 0.951 1_555 1_555
C33 C28 1.389 1_555 1_555
H26 C33 0.950 1_555 1_555
P2 F1 1.608 1_555 1_555
F2 P2 1.599 1_555 1_555
F3 P2 1.604 1_555 1_555
F4 P2 1.587 1_555 1_555
F5 P2 1.587 1_555 1_555
F6 P2 1.586 1_555 1_555
O1 H27 0.840 1_555 1_555
C34 O1 1.392 1_555 1_555
H28 C34 0.982 1_555 1_555
H29 C34 0.980 1_555 1_555
H30 C34 0.980 1_555 1_555
C6 C7 1.387 1_555 1_555
C14 C15 1.384 1_555 1_555
C20 C21 1.388 1_555 1_555
C26 C27 1.389 1_555 1_555
C32 C33 1.392 1_555 1_555
#END

data_CSD_CIF_XAGJAR
_audit_creation_date 2005-01-11
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD XAGJAR
_database_code_depnum_ccdc_archive 'CCDC 229963'
_chemical_formula_sum 'C50 H59 Cl1 Cu2 F6 N7 O6 P1 S2'
_chemical_formula_moiety
;
C48 H56 Cu2 N6 O2 S2 2+,F6 P1 1-,Cl1 O4 1-,C2 H3 N1
;
_journal_coden_Cambridge 155
_journal_volume 357
_journal_year 2004
_journal_page_first 3369
_journal_name_full 'Inorg.Chim.Acta '
loop_
_publ_author_name
"M.Taki"
"H.Hattori"
"T.Osako"
"S.Nagatomo"
"M.Shiro"
"T.Kitagawa"
"S.Itoh"
_chemical_name_systematic
;
bis(μ₂-2-methylthio-4-t-butyl-6-((bis(pyridin-2-ylmethyl)amino)methyl)pheno
lato)-di-copper(ii) hexafluorophosphate perchlorate acetonitrile solvate
;
_cell_volume   2646.784
_exptl_crystal_colour 'green'
_exptl_crystal_density_diffrn 1.538
_exptl_crystal_description 'block'
_diffrn_ambient_temperature 153.1
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.045
_refine_ls_wR_factor_gt 0.045
_symmetry_cell_setting triclinic
_symmetry_space_group_name_H-M 'P -1'
_symmetry_Int_Tables_number 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,-z
_cell_length_a 11.309(6)
_cell_length_b 14.563(7)
_cell_length_c 16.35(1)
_cell_angle_alpha 91.37(2)
_cell_angle_beta 89.57(2)
_cell_angle_gamma 100.51(2)
_cell_formula_units_Z 2
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
Cl 0.99
Cu 1.32
F 0.64
N 0.68
O 0.68
P 1.05
S 1.02
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Cu1 Cu 0.68222(3) 0.17355(2) 0.74578(2)
Cu2 Cu 0.89283(3) 0.34302(3) 0.76928(2)
S1 S 1.04582(9) 0.32675(9) 0.89709(7)
S2 S 0.47385(8) 0.27795(6) 0.76661(6)
O1 O 0.8096(2) 0.2279(1) 0.8245(1)
O2 O 0.7244(2) 0.2900(1) 0.6912(1)
N1 N 0.6292(2) 0.0588(2) 0.8139(1)
N2 N 0.7844(2) 0.0694(2) 0.6779(2)
N3 N 0.5488(2) 0.1139(2) 0.6706(2)
N4 N 0.9417(2) 0.4517(2) 0.6925(2)
N5 N 1.0179(2) 0.2898(2) 0.7061(2)
N6 N 0.8061(3) 0.4301(2) 0.8297(2)
C1 C 0.8356(3) 0.1960(2) 0.8980(2)
C2 C 0.9440(3) 0.2328(2) 0.9393(2)
C3 C 0.9704(3) 0.1971(2) 1.0137(2)
C4 C 0.8914(3) 0.1246(2) 1.0511(2)
C5 C 0.7835(3) 0.0908(2) 1.0106(2)
C6 C 0.7537(3) 0.1251(2) 0.9367(2)
C7 C 1.0157(8) 0.4259(6) 0.9782(5)
C8 C 0.9236(3) 0.0828(3) 1.1319(2)
C9 C 0.8122(3) 0.0564(3) 1.1855(2)
C10 C 1.0173(4) 0.1525(4) 1.1798(2)
C11 C 0.9735(4) -0.0057(3) 1.1123(3)
C12 C 0.6304(3) 0.0911(2) 0.9024(2)
C13 C 0.7072(3) -0.0118(2) 0.7996(2)
C14 C 0.7544(3) -0.0135(2) 0.7138(2)
C15 C 0.7716(3) -0.0962(3) 0.6751(2)
C16 C 0.8242(4) -0.0918(3) 0.5977(3)
C17 C 0.8555(3) -0.0061(3) 0.5621(2)
C18 C 0.8325(3) 0.0720(3) 0.6027(2)
C19 C 0.5030(3) 0.0217(2) 0.7901(2)
C20 C 0.4810(3) 0.0355(2) 0.7016(2)
C21 C 0.3943(3) -0.0206(2) 0.6551(2)
C22 C 0.3734(3) 0.0058(3) 0.5770(2)
C23 C 0.4407(3) 0.0864(3) 0.5462(2)
C24 C 0.5291(3) 0.1380(2) 0.5942(2)
C25 C 0.6680(3) 0.3613(2) 0.6770(2)
C26 C 0.5514(3) 0.3682(2) 0.7041(2)
C27 C 0.5022(3) 0.4466(2) 0.6857(2)
C28 C 0.5650(3) 0.5203(2) 0.6420(2)
C29 C 0.6820(3) 0.5152(2) 0.6188(2)
C30 C 0.7342(3) 0.4380(2) 0.6354(2)
C31 C 0.3695(4) 0.3346(3) 0.8221(3)
C32 C 0.5098(3) 0.6089(3) 0.6274(3)
C33 C 0.5261(5) 0.6699(3) 0.7035(3)
C34 C 0.3761(4) 0.5819(3) 0.6079(3)
C35 C 0.5683(5) 0.6628(4) 0.5531(4)
C36 C 0.8639(3) 0.4384(2) 0.6168(2)
C37 C 1.0676(3) 0.4504(2) 0.6673(2)
C38 C 1.0906(3) 0.3529(2) 0.6608(2)
C39 C 1.1864(3) 0.3291(3) 0.6168(2)
C40 C 1.2104(4) 0.2400(3) 0.6211(3)
C41 C 1.1374(3) 0.1757(3) 0.6700(3)
C42 C 1.0424(3) 0.2027(3) 0.7105(3)
C43 C 0.9279(3) 0.5385(2) 0.7396(2)
C44 C 0.8273(3) 0.5182(2) 0.8020(2)
C45 C 0.7642(4) 0.5839(3) 0.8298(3)
C46 C 0.6755(5) 0.5599(3) 0.8888(3)
C47 C 0.6542(4) 0.4695(3) 0.9190(3)
C48 C 0.7209(3) 0.4067(3) 0.8874(2)
H1 H 1.0442(3) 0.2221(2) 1.0400(2)
H2 H 0.7260(3) 0.0430(2) 1.0360(2)
H3 H 0.9296(8) 0.4327(6) 0.9796(5)
H4 H 1.0609(8) 0.4850(6) 0.9685(5)
H5 H 1.0305(8) 0.4111(6) 1.0359(5)
H6 H 0.7515(3) 0.0132(3) 1.1577(2)
H7 H 0.7808(3) 0.1110(3) 1.2002(2)
H8 H 0.8338(3) 0.0286(3) 1.2341(2)
H9 H 0.9860(4) 0.2056(4) 1.1940(2)
H10 H 1.0880(4) 0.1687(4) 1.1468(2)
H11 H 1.0387(4) 0.1231(4) 1.2279(2)
H12 H 0.9142(4) -0.0483(3) 1.0845(3)
H13 H 0.9950(4) -0.0313(3) 1.1616(3)
H14 H 1.0432(4) 0.0098(3) 1.0786(3)
H15 H 0.5855(3) 0.1394(2) 0.9075(2)
H16 H 0.5929(3) 0.0389(2) 0.9334(2)
H17 H 0.7738(3) 0.0020(2) 0.8365(2)
H18 H 0.6620(3) -0.0717(2) 0.8118(2)
H19 H 0.7473(3) -0.1536(3) 0.7016(2)
H20 H 0.8392(4) -0.1475(3) 0.5707(3)
H21 H 0.8929(3) -0.0021(3) 0.5093(2)
H22 H 0.8523(3) 0.1311(3) 0.5771(2)
H23 H 0.4517(3) 0.0536(2) 0.8218(2)
H24 H 0.4854(3) -0.0429(2) 0.8012(2)
H25 H 0.3492(3) -0.0769(2) 0.6761(2)
H26 H 0.3121(3) -0.0307(3) 0.5435(2)
H27 H 0.4272(3) 0.1057(3) 0.4920(2)
H28 H 0.5759(3) 0.1935(2) 0.5724(2)
H29 H 0.4236(3) 0.4505(2) 0.7047(2)
H30 H 0.7283(3) 0.5664(2) 0.5919(2)
H31 H 0.3227(4) 0.2906(3) 0.8579(3)
H32 H 0.4121(4) 0.3848(3) 0.8537(3)
H33 H 0.3173(4) 0.3563(3) 0.7853(3)
H34 H 0.4850(5) 0.6378(3) 0.7478(3)
H35 H 0.6097(5) 0.6876(3) 0.7167(3)
H36 H 0.4948(5) 0.7259(3) 0.6948(3)
H37 H 0.3663(4) 0.5439(3) 0.5591(3)
H38 H 0.3352(4) 0.5469(3) 0.6516(3)
H39 H 0.3435(4) 0.6361(3) 0.6003(3)
H40 H 0.5565(5) 0.6231(4) 0.5054(4)
H41 H 0.5336(5) 0.7160(4) 0.5453(4)
H42 H 0.6523(5) 0.6810(4) 0.5627(4)
H43 H 0.8917(3) 0.4876(2) 0.5800(2)
H44 H 0.8705(3) 0.3802(2) 0.5902(2)
H45 H 1.0833(3) 0.4786(2) 0.6154(2)
H46 H 1.1212(3) 0.4849(2) 0.7066(2)
H47 H 1.2335(3) 0.3744(3) 0.5834(2)
H48 H 1.2752(4) 0.2224(3) 0.5913(3)
H49 H 1.1521(3) 0.1141(3) 0.6744(3)
H50 H 0.9922(3) 0.1588(3) 0.7437(3)
H51 H 0.9999(3) 0.5623(2) 0.7678(2)
H52 H 0.9097(3) 0.5834(2) 0.7029(2)
H53 H 0.7803(4) 0.6454(3) 0.8100(3)
H54 H 0.6311(5) 0.6040(3) 0.9087(3)
H55 H 0.5954(4) 0.4512(3) 0.9591(3)
H56 H 0.7047(3) 0.3455(3) 0.9065(2)
Cl1 Cl 0.39982(9) 0.19522(6) 0.02891(6)
O3 O 0.4752(3) 0.2814(2) 0.0070(2)
O4 O 0.4762(3) 0.1379(2) 0.0660(2)
O5 O 0.3576(3) 0.1479(2) -0.0485(2)
O6 O 0.3128(4) 0.2118(3) 0.0868(3)
P1 P 0.9065(1) 0.24835(6) 0.40961(6)
F1 F 0.9769(3) 0.2362(2) 0.4928(2)
F2 F 0.8934(2) 0.1398(2) 0.3932(2)
F3 F 1.0353(3) 0.2645(2) 0.3629(2)
F4 F 0.9231(3) 0.3579(2) 0.4270(2)
F5 F 0.7831(3) 0.2324(2) 0.4586(2)
F6 F 0.8411(3) 0.2606(2) 0.3272(2)
N7 N 0.7625(5) 0.4662(3) 1.1632(3)
C49 C 0.7441(4) 0.3908(3) 1.1473(3)
C50 C 0.7191(6) 0.2913(4) 1.1261(4)
H57 H 0.6398(6) 0.2672(4) 1.1450(4)
H58 H 0.7747(6) 0.2615(4) 1.1539(4)
H59 H 0.7243(6) 0.2813(4) 1.0694(4)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Cu1 O1 1.980 1_555 1_555
Cu2 O1 1.999 1_555 1_555
S1 C2 1.770 1_555 1_555
S2 C26 1.781 1_555 1_555
O1 C1 1.352 1_555 1_555
O2 Cu1 1.916 1_555 1_555
N1 Cu1 2.026 1_555 1_555
N2 Cu1 2.325 1_555 1_555
N3 Cu1 2.010 1_555 1_555
N4 Cu2 2.038 1_555 1_555
N5 Cu2 2.002 1_555 1_555
N6 Cu2 1.981 1_555 1_555
C1 C2 1.415 1_555 1_555
C2 C3 1.390 1_555 1_555
C3 C4 1.402 1_555 1_555
C4 C5 1.395 1_555 1_555
C5 C6 1.385 1_555 1_555
C6 C1 1.413 1_555 1_555
C7 S1 2.010 1_555 1_555
C8 C4 1.541 1_555 1_555
C9 C8 1.525 1_555 1_555
C10 C8 1.533 1_555 1_555
C11 C8 1.525 1_555 1_555
C12 N1 1.510 1_555 1_555
C13 N1 1.485 1_555 1_555
C14 N2 1.341 1_555 1_555
C15 C14 1.391 1_555 1_555
C16 C15 1.392 1_555 1_555
C17 C16 1.376 1_555 1_555
C18 N2 1.339 1_555 1_555
C19 N1 1.482 1_555 1_555
C20 N3 1.360 1_555 1_555
C21 C20 1.377 1_555 1_555
C22 C21 1.377 1_555 1_555
C23 C22 1.381 1_555 1_555
C24 N3 1.337 1_555 1_555
C25 O2 1.339 1_555 1_555
C26 C25 1.408 1_555 1_555
C27 C26 1.398 1_555 1_555
C28 C27 1.385 1_555 1_555
C29 C28 1.388 1_555 1_555
C30 C25 1.412 1_555 1_555
C31 S2 1.789 1_555 1_555
C32 C28 1.556 1_555 1_555
C33 C32 1.504 1_555 1_555
C34 C32 1.525 1_555 1_555
C35 C32 1.541 1_555 1_555
C36 N4 1.512 1_555 1_555
C37 N4 1.483 1_555 1_555
C38 N5 1.348 1_555 1_555
C39 C38 1.387 1_555 1_555
C40 C39 1.377 1_555 1_555
C41 C40 1.393 1_555 1_555
C42 N5 1.350 1_555 1_555
C43 N4 1.496 1_555 1_555
C44 N6 1.350 1_555 1_555
C45 C44 1.362 1_555 1_555
C46 C45 1.390 1_555 1_555
C47 C46 1.396 1_555 1_555
C48 N6 1.348 1_555 1_555
H1 C3 0.949 1_555 1_555
H2 C5 0.962 1_555 1_555
H3 C7 0.997 1_555 1_555
H4 C7 0.934 1_555 1_555
H5 C7 0.995 1_555 1_555
H6 C9 0.952 1_555 1_555
H7 C9 0.953 1_555 1_555
H8 C9 0.954 1_555 1_555
H9 C10 0.931 1_555 1_555
H10 C10 0.958 1_555 1_555
H11 C10 0.958 1_555 1_555
H12 C11 0.938 1_555 1_555
H13 C11 0.948 1_555 1_555
H14 C11 0.954 1_555 1_555
H15 C12 0.941 1_555 1_555
H16 C12 0.955 1_555 1_555
H17 C13 0.958 1_555 1_555
H18 C13 0.952 1_555 1_555
H19 C15 0.945 1_555 1_555
H20 C16 0.956 1_555 1_555
H21 C17 0.957 1_555 1_555
H22 C18 0.955 1_555 1_555
H23 C19 0.950 1_555 1_555
H24 C19 0.947 1_555 1_555
H25 C21 0.953 1_555 1_555
H26 C22 0.959 1_555 1_555
H27 C23 0.958 1_555 1_555
H28 C24 0.957 1_555 1_555
H29 C27 0.950 1_555 1_555
H30 C29 0.945 1_555 1_555
H31 C31 0.961 1_555 1_555
H32 C31 0.944 1_555 1_555
H33 C31 0.945 1_555 1_555
H34 C33 0.944 1_555 1_555
H35 C33 0.958 1_555 1_555
H36 C33 0.960 1_555 1_555
H37 C34 0.955 1_555 1_555
H38 C34 0.954 1_555 1_555
H39 C34 0.941 1_555 1_555
H40 C35 0.955 1_555 1_555
H41 C35 0.942 1_555 1_555
H42 C35 0.952 1_555 1_555
H43 C36 0.954 1_555 1_555
H44 C36 0.958 1_555 1_555
H45 C37 0.953 1_555 1_555
H46 C37 0.955 1_555 1_555
H47 C39 0.950 1_555 1_555
H48 C40 0.947 1_555 1_555
H49 C41 0.946 1_555 1_555
H50 C42 0.951 1_555 1_555
H51 C43 0.944 1_555 1_555
H52 C43 0.949 1_555 1_555
H53 C45 0.945 1_555 1_555
H54 C46 0.936 1_555 1_555
H55 C47 0.938 1_555 1_555
H56 C48 0.937 1_555 1_555
Cl1 O3 1.434 1_555 1_555
O4 Cl1 1.451 1_555 1_555
O5 Cl1 1.467 1_555 1_555
O6 Cl1 1.409 1_555 1_555
P1 F1 1.611 1_555 1_555
F2 P1 1.577 1_555 1_555
F3 P1 1.621 1_555 1_555
F4 P1 1.591 1_555 1_555
F5 P1 1.586 1_555 1_555
F6 P1 1.571 1_555 1_555
N7 C49 1.105 1_555 1_555
C49 C50 1.459 1_555 1_555
C50 H57 0.953 1_555 1_555
H58 C50 0.951 1_555 1_555
H59 C50 0.938 1_555 1_555
Cu2 O2 2.304 1_555 1_555
C6 C12 1.500 1_555 1_555
C13 C14 1.498 1_555 1_555
C17 C18 1.368 1_555 1_555
C19 C20 1.495 1_555 1_555
C23 C24 1.375 1_555 1_555
C29 C30 1.395 1_555 1_555
C30 C36 1.495 1_555 1_555
C37 C38 1.491 1_555 1_555
C41 C42 1.371 1_555 1_555
C43 C44 1.516 1_555 1_555
C47 C48 1.377 1_555 1_555
#END

data_CSD_CIF_XANJAZ
_audit_creation_date 2013-04-23
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD XANJAZ
_database_code_depnum_ccdc_archive 'CCDC 865105'
_chemical_formula_sum 'C27 H30 Br3 N3 O8 Pd1 S1'
_chemical_formula_moiety
;
C13 H13 Br1 N3 Pd1 S1 1+,2(C4 H8 O2),C6 H1 Br2 O4 1-
;
_journal_coden_Cambridge 4
_journal_volume 132
_journal_year 2010
_journal_page_first 15286
_journal_name_full 'J.Am.Chem.Soc. '
loop_
_publ_author_name
"A.Kobayashi"
"M.Dosen"
"Mee Chang"
"K.Nakajima"
"S.Noro"
"M.Kato"
_chemical_name_systematic
;
Bromo-(2-(2-(2-(methylsulfanyl)benzylidene)hydrazino)pyridine)-palladium(ii) 
2,5-dibromo-4-hydroxy-3,6-dioxocyclohexa-1,4-dien-1-olate 1,4-dioxane solvate
;
_cell_volume   1587.563
_exptl_crystal_colour 'colorless'
_exptl_crystal_density_diffrn 1.888
_exptl_crystal_description 'prism'
_diffrn_ambient_temperature 250.1
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.0469
_refine_ls_wR_factor_gt 0.0469
_symmetry_cell_setting triclinic
_symmetry_space_group_name_H-M 'P -1'
_symmetry_Int_Tables_number 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,-z
_cell_length_a 9.779(2)
_cell_length_b 12.792(3)
_cell_length_c 13.927(3)
_cell_angle_alpha 97.402(2)
_cell_angle_beta 96.785(2)
_cell_angle_gamma 110.977(3)
_cell_formula_units_Z 2
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
Br 1.21
N 0.68
O 0.68
Pd 1.39
S 1.02
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Pd1 Pd 0.53827(4) 0.15599(3) 0.27187(3)
Br1 Br 0.44073(7) 0.25568(5) 0.16392(4)
S1 S 0.57355(15) 0.05892(12) 0.13689(10)
N1 N 0.6272(4) 0.0838(3) 0.3683(3)
N2 N 0.6249(6) 0.1297(4) 0.4628(3)
N3 N 0.5047(4) 0.2363(3) 0.3978(3)
C1 C 0.6645(5) -0.0333(4) 0.1705(4)
C2 C 0.6904(6) -0.0960(4) 0.0912(4)
C3 C 0.7557(6) -0.1730(4) 0.1046(4)
C4 C 0.7933(6) -0.1906(4) 0.1981(4)
C5 C 0.7665(6) -0.1296(4) 0.2784(4)
C6 C 0.7036(5) -0.0486(4) 0.2665(4)
C7 C 0.6844(6) 0.0099(4) 0.3580(4)
C8 C 0.5569(6) 0.2063(4) 0.4780(4)
C9 C 0.5461(7) 0.2491(5) 0.5724(4)
C10 C 0.4733(7) 0.3223(5) 0.5824(4)
C11 C 0.4189(7) 0.3546(5) 0.4994(4)
C12 C 0.4346(6) 0.3111(4) 0.4084(4)
C13 C 0.7146(6) 0.1609(4) 0.0874(4)
H1 H 0.66280 -0.08580 0.02720
H2 H 0.77490 -0.21370 0.05010
H3 H 0.83700 -0.24400 0.20730
H4 H 0.79100 -0.14280 0.34180
H5 H 0.71870 -0.01000 0.41620
H6 H 0.58760 0.22850 0.62770
H7 H 0.46010 0.35050 0.64490
H8 H 0.37110 0.40650 0.50580
H9 H 0.39680 0.33290 0.35240
H10 H 0.66780 0.19370 0.04100
H11 H 0.77060 0.12310 0.05410
H12 H 0.78130 0.22070 0.14050
H13 H 0.646(6) 0.100(4) 0.511(4)
Br2 Br 0.02647(8) 0.24369(6) 0.33161(5)
Br3 Br 0.24836(8) -0.17608(6) 0.18654(5)
O1 O 0.0257(4) 0.1304(3) 0.1252(3)
O2 O 0.1065(4) -0.0387(3) 0.0679(2)
O3 O 0.2619(6) -0.0558(4) 0.3952(3)
O4 O 0.1446(5) 0.0984(4) 0.4525(3)
C14 C 0.0880(6) 0.1220(4) 0.2897(4)
C15 C 0.0780(5) 0.0847(4) 0.1954(4)
C16 C 0.1249(5) -0.0106(4) 0.1577(4)
C17 C 0.1870(5) -0.0560(4) 0.2296(4)
C18 C 0.2033(6) -0.0206(5) 0.3295(4)
C19 C 0.1431(6) 0.0722(5) 0.3655(4)
H14 H 0.014(7) 0.087(5) 0.072(4)
O5 O 0.3193(11) 0.5844(8) 0.1822(6)
O6 O 0.2110(14) 0.4382(7) 0.0052(6)
C20 C 0.3982(12) 0.5947(10) 0.1048(11)
C21 C 0.3013(17) 0.5481(11) 0.0148(8)
C22 C 0.1337(15) 0.4273(12) 0.0845(14)
C23 C 0.235(2) 0.4708(15) 0.1761(12)
H15 H 0.46720 0.55530 0.11220
H16 H 0.45680 0.67530 0.10640
H17 H 0.23970 0.59320 0.00560
H18 H 0.36030 0.55520 -0.03790
H19 H 0.07270 0.34680 0.08150
H20 H 0.06720 0.46900 0.07990
H21 H 0.18000 0.46100 0.23070
H22 H 0.30100 0.42830 0.18140
O7 O 1.1412(14) 0.5417(7) 0.6954(11)
O8 O 1.0529(15) 0.3319(7) 0.6139(8)
C24 C 1.0106(7) 0.5021(6) 0.6460(5)
C25 C 0.9714(13) 0.3991(9) 0.5966(12)
C26 C 1.1835(7) 0.3723(5) 0.6622(4)
C27 C 1.2235(12) 0.4737(8) 0.7126(10)
H23 H 1.00350 0.55250 0.59980
H24 H 0.94050 0.50230 0.69070
H25 H 0.96580 0.40480 0.52690
H26 H 0.86980 0.35640 0.60570
H27 H 1.25260 0.37330 0.61650
H28 H 1.19250 0.32130 0.70730
H29 H 1.32540 0.51650 0.70420
H30 H 1.22820 0.46680 0.78210
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Pd1 Br1 2.413 1_555 1_555
S1 Pd1 2.248 1_555 1_555
N1 Pd1 2.008 1_555 1_555
N2 N1 1.376 1_555 1_555
N3 Pd1 2.038 1_555 1_555
C1 S1 1.788 1_555 1_555
C2 C1 1.382 1_555 1_555
C3 C2 1.372 1_555 1_555
C4 C3 1.380 1_555 1_555
C5 C4 1.385 1_555 1_555
C6 C1 1.404 1_555 1_555
C7 N1 1.261 1_555 1_555
C8 N2 1.376 1_555 1_555
C9 C8 1.389 1_555 1_555
C10 C9 1.368 1_555 1_555
C11 C10 1.387 1_555 1_555
C12 N3 1.365 1_555 1_555
C13 S1 1.802 1_555 1_555
H1 C2 0.940 1_555 1_555
H2 C3 0.940 1_555 1_555
H3 C4 0.940 1_555 1_555
H4 C5 0.940 1_555 1_555
H5 C7 0.940 1_555 1_555
H6 C9 0.939 1_555 1_555
H7 C10 0.940 1_555 1_555
H8 C11 0.940 1_555 1_555
H9 C12 0.940 1_555 1_555
H10 C13 0.970 1_555 1_555
H11 C13 0.970 1_555 1_555
H12 C13 0.970 1_555 1_555
H13 N2 0.852 1_555 1_555
Br2 C14 1.909 1_555 1_555
Br3 C17 1.894 1_555 1_555
O1 C15 1.343 1_555 1_555
O2 C16 1.229 1_555 1_555
O3 C18 1.239 1_555 1_555
O4 C19 1.212 1_555 1_555
C14 C15 1.318 1_555 1_555
C15 C16 1.505 1_555 1_555
C16 C17 1.403 1_555 1_555
C17 C18 1.378 1_555 1_555
C18 C19 1.557 1_555 1_555
C19 C14 1.447 1_555 1_555
H14 O1 0.836 1_555 1_555
O5 C20 1.391 1_555 1_555
O6 C21 1.345 1_555 1_555
C20 C21 1.395 1_555 1_555
C21 H17 0.981 1_555 1_555
C22 O6 1.404 1_555 1_555
C23 O5 1.376 1_555 1_555
H15 C20 0.980 1_555 1_555
H16 C20 0.980 1_555 1_555
H18 C21 0.980 1_555 1_555
H19 C22 0.980 1_555 1_555
H20 C22 0.979 1_555 1_555
H21 C23 0.978 1_555 1_555
H22 C23 0.984 1_555 1_555
O7 C24 1.265 1_555 1_555
O8 C25 1.390 1_555 1_555
C24 C25 1.303 1_555 1_555
C25 H25 0.979 1_555 1_555
C26 O8 1.259 1_555 1_555
C27 O7 1.404 1_555 1_555
H23 C24 0.981 1_555 1_555
H24 C24 0.979 1_555 1_555
H26 C25 0.980 1_555 1_555
H27 C26 0.979 1_555 1_555
H28 C26 0.981 1_555 1_555
H29 C27 0.980 1_555 1_555
H30 C27 0.980 1_555 1_555
N3 C8 1.331 1_555 1_555
C5 C6 1.399 1_555 1_555
C6 C7 1.460 1_555 1_555
C11 C12 1.366 1_555 1_555
C22 C23 1.429 1_555 1_555
C26 C27 1.291 1_555 1_555
#END

data_CSD_CIF_XAQCUP
_audit_creation_date 2012-02-14
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD XAQCUP
_database_code_depnum_ccdc_archive 'CCDC 820961'
_chemical_formula_sum 'C84 H84 I12 Sb6'
_chemical_formula_moiety
;
3(C28 H28 Sb1 1+),I12 Sb3 3-
;
_journal_coden_Cambridge 233
_journal_volume 56
_journal_year 2011
_journal_page_first 599
_journal_name_full 'Zh.Neorg.Khim.(Russ.)(Russ.J.Inorg.Chem.) '
loop_
_publ_author_name
"V.V.Sharutin"
"V.S.Senchurin"
"O.K.Sharutina"
"A.P.Pakusina"
"O.A.Fastovets"
_chemical_name_systematic
;
tris(tetrakis(4-methylphenyl)-antimony(v)) 
exakis(μ₂-iodo)-(hexaiodo)triantimonate(iii)
;
_chemical_melting_point 186
_cell_volume   5062.377
_exptl_crystal_colour 'orange'
_exptl_crystal_density_diffrn 2.196
_exptl_crystal_description 'prism'
_exptl_crystal_preparation 'acetone'
_diffrn_ambient_temperature 120
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.0463
_refine_ls_wR_factor_gt 0.0463
_symmetry_cell_setting triclinic
_symmetry_space_group_name_H-M 'P -1'
_symmetry_Int_Tables_number 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,-z
_cell_length_a 12.4009(5)
_cell_length_b 19.6037(9)
_cell_length_c 22.3508(10)
_cell_angle_alpha 103.625(2)
_cell_angle_beta 92.989(2)
_cell_angle_gamma 105.044(2)
_cell_formula_units_Z 2
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
I 1.60
Sb 1.49
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Sb1 Sb 0.50000 0.50000 0.00000
Sb2 Sb 0.47050(5) 0.29451(4) 0.02464(3)
Sb3 Sb 0.50000 0.00000 0.50000
Sb4 Sb 0.42609(6) 0.19102(4) 0.50756(3)
Sb5 Sb 0.01060(5) 0.48961(3) 0.25516(3)
Sb6 Sb 0.96390(6) 0.19056(4) 0.77735(3)
Sb7 Sb 0.90111(6) 0.17178(4) 0.25233(3)
I1 I 0.40892(5) 0.35320(4) -0.09240(3)
I2 I 0.37643(5) 0.43263(4) 0.09482(3)
I3 I 0.68993(5) 0.44143(4) 0.03503(3)
I4 I 0.53576(7) 0.25860(5) 0.13369(3)
I5 I 0.57057(7) 0.19450(4) -0.04853(3)
I6 I 0.25235(6) 0.19727(4) 0.00950(3)
I7 I 0.59974(5) 0.11145(4) 0.43122(3)
I8 I 0.27614(5) 0.01796(4) 0.46196(3)
I9 I 0.51562(5) 0.11981(3) 0.61474(3)
I10 I 0.26996(7) 0.24151(4) 0.57977(4)
I11 I 0.34571(6) 0.22595(4) 0.40100(3)
I12 I 0.60100(7) 0.32252(4) 0.55388(3)
C1 C -0.0203(8) 0.3951(5) 0.1804(4)
C2 C 0.0650(8) 0.3647(5) 0.1646(4)
H1 H 0.13690 0.38340 0.18850
C3 C 0.0442(9) 0.3059(5) 0.1129(4)
H2 H 0.10330 0.28500 0.10080
C4 C -0.0615(8) 0.2767(5) 0.0783(4)
C5 C -0.1459(8) 0.3081(6) 0.0956(4)
H3 H -0.21850 0.28850 0.07260
C6 C -0.1258(8) 0.3678(5) 0.1461(4)
H4 H -0.18390 0.39010 0.15730
C7 C -0.0808(10) 0.2125(6) 0.0218(4)
H5 H -0.15920 0.19850 0.00310
H6 H -0.06500 0.17100 0.03430
H7 H -0.03070 0.22630 -0.00840
C8 C 0.0559(8) 0.4722(5) 0.3417(4)
C9 C -0.0214(8) 0.4298(5) 0.3698(4)
H8 H -0.09680 0.40820 0.35060
C10 C 0.0113(10) 0.4192(6) 0.4257(5)
H9 H -0.04260 0.39060 0.44520
C11 C 0.1209(11) 0.4490(6) 0.4545(5)
C12 C 0.1963(10) 0.4916(7) 0.4258(5)
H10 H 0.27130 0.51330 0.44540
C13 C 0.1673(9) 0.5041(6) 0.3697(5)
H11 H 0.22110 0.53330 0.35060
C14 C 0.1575(13) 0.4333(8) 0.5147(6)
H12 H 0.23690 0.45980 0.52830
H13 H 0.14760 0.38070 0.50790
H14 H 0.11160 0.44940 0.54660
C15 C -0.1354(8) 0.5239(5) 0.2598(4)
C16 C -0.1870(9) 0.5314(5) 0.3133(4)
H15 H -0.15580 0.52100 0.34870
C17 C -0.2826(9) 0.5537(5) 0.3157(5)
H16 H -0.31590 0.55960 0.35330
C18 C -0.3335(9) 0.5682(6) 0.2634(5)
C19 C -0.2781(10) 0.5596(7) 0.2105(5)
H17 H -0.30920 0.56880 0.17450
C20 C -0.1819(9) 0.5390(6) 0.2082(4)
H18 H -0.14640 0.53480 0.17130
C21 C -0.4385(10) 0.5913(7) 0.2658(6)
H19 H -0.46050 0.59850 0.22550
H20 H -0.42560 0.63730 0.29790
H21 H -0.49860 0.55350 0.27560
C22 C 0.1476(8) 0.5691(5) 0.2403(4)
C23 C 0.1982(8) 0.5579(5) 0.1867(4)
H22 H 0.17100 0.51340 0.15540
C24 C 0.2890(9) 0.6124(5) 0.1791(4)
H23 H 0.32450 0.60440 0.14250
C25 C 0.3289(8) 0.6774(5) 0.2234(4)
C26 C 0.2793(8) 0.6883(5) 0.2778(4)
H24 H 0.30800 0.73250 0.30940
C27 C 0.1884(8) 0.6348(5) 0.2860(4)
H25 H 0.15350 0.64280 0.32280
C28 C 0.4264(9) 0.7384(6) 0.2155(5)
H26 H 0.44140 0.77990 0.25220
H27 H 0.40750 0.75370 0.17860
H28 H 0.49340 0.72090 0.21070
C29 C 1.1107(8) 0.1582(6) 0.7797(4)
C30 C 1.1368(9) 0.1264(7) 0.8249(5)
H29 H 1.08800 0.12090 0.85590
C31 C 1.2323(10) 0.1022(7) 0.8270(5)
H30 H 1.24790 0.07980 0.85850
C32 C 1.3044(9) 0.1111(5) 0.7823(4)
C33 C 1.2799(8) 0.1461(5) 0.7382(4)
H31 H 1.33020 0.15350 0.70830
C34 C 1.1872(9) 0.1700(5) 0.7364(4)
H32 H 1.17380 0.19460 0.70600
C35 C 1.4060(9) 0.0825(6) 0.7832(5)
H33 H 1.44850 0.09290 0.74910
H34 H 1.38160 0.02960 0.77840
H35 H 1.45390 0.10640 0.82280
C36 C 0.9829(9) 0.2740(5) 0.8582(4)
C37 C 0.8952(8) 0.3017(5) 0.8786(4)
H36 H 0.82340 0.28440 0.85460
C38 C 0.9129(9) 0.3542(6) 0.9336(5)
H37 H 0.85250 0.37270 0.94760
C39 C 1.0178(8) 0.3811(5) 0.9696(4)
C40 C 1.1037(8) 0.3534(5) 0.9483(5)
H38 H 1.17580 0.37160 0.97190
C41 C 1.0882(8) 0.2997(6) 0.8935(4)
H39 H 1.14830 0.28060 0.88010
C42 C 1.0385(8) 0.4385(5) 1.0306(4)
H40 H 1.11660 0.44920 1.04870
H41 H 0.98760 0.42030 1.05900
H42 H 1.02470 0.48310 1.02350
C43 C 0.9445(8) 0.2196(5) 0.6940(4)
C44 C 0.8497(8) 0.1806(5) 0.6515(4)
H43 H 0.79210 0.14380 0.66140
C45 C 0.8412(8) 0.1968(6) 0.5947(4)
H44 H 0.77550 0.17140 0.56630
C46 C 0.9235(8) 0.2478(6) 0.5777(5)
C47 C 1.0157(9) 0.2882(5) 0.6226(5)
H45 H 1.07170 0.32630 0.61340
C48 C 1.0264(9) 0.2740(6) 0.6790(5)
H46 H 1.09030 0.30140 0.70820
C49 C 0.9133(10) 0.2624(7) 0.5155(5)
H47 H 0.84460 0.22840 0.49060
H48 H 0.97880 0.25570 0.49470
H49 H 0.90980 0.31280 0.52040
C50 C 0.8243(8) 0.1024(5) 0.7775(4)
C51 C 0.7574(9) 0.1038(6) 0.8247(4)
H50 H 0.77340 0.14530 0.85920
C52 C 0.6668(9) 0.0440(6) 0.8213(5)
H51 H 0.62080 0.04520 0.85400
C53 C 0.6411(10) -0.0169(6) 0.7724(5)
C54 C 0.7081(11) -0.0173(6) 0.7244(5)
H52 H 0.69120 -0.05860 0.68960
C55 C 0.7981(10) 0.0413(6) 0.7269(5)
H53 H 0.84320 0.04030 0.69390
C56 C 0.5402(10) -0.0814(7) 0.7684(6)
H54 H 0.50120 -0.07170 0.80510
H55 H 0.56510 -0.12540 0.76630
H56 H 0.48880 -0.08900 0.73110
C57 C 0.9128(9) 0.1036(5) 0.3092(4)
C58 C 0.8162(9) 0.0591(5) 0.3244(4)
H57 H 0.74370 0.06090 0.31020
C59 C 0.8279(8) 0.0123(6) 0.3604(5)
H58 H 0.76220 -0.01770 0.37100
C60 C 0.9315(8) 0.0079(5) 0.3815(4)
C61 C 1.0261(8) 0.0543(6) 0.3669(5)
H59 H 1.09840 0.05270 0.38160
C62 C 1.0184(9) 0.1025(6) 0.3317(5)
H60 H 1.08430 0.13440 0.32320
C63 C 0.9429(9) -0.0468(6) 0.4164(5)
H61 H 0.86810 -0.07440 0.42260
H62 H 0.98740 -0.02140 0.45670
H63 H 0.98070 -0.08060 0.39260
C64 C 0.8046(8) 0.2387(6) 0.2926(4)
C65 C 0.7641(8) 0.2835(6) 0.2617(4)
H64 H 0.77820 0.28260 0.22010
C66 C 0.7036(9) 0.3289(6) 0.2916(5)
H65 H 0.67630 0.35910 0.27070
C67 C 0.6832(8) 0.3302(6) 0.3523(4)
C68 C 0.7231(9) 0.2879(6) 0.3828(5)
H66 H 0.70960 0.28990 0.42460
C69 C 0.7828(9) 0.2423(6) 0.3539(5)
H67 H 0.80970 0.21280 0.37580
C70 C 0.6183(10) 0.3825(6) 0.3839(5)
H68 H 0.60940 0.37770 0.42610
H69 H 0.54400 0.37040 0.36020
H70 H 0.66000 0.43290 0.38550
C71 C 1.0650(9) 0.2338(6) 0.2524(5)
C72 C 1.1128(10) 0.2908(6) 0.3031(5)
H71 H 1.07010 0.30030 0.33660
C73 C 1.2224(10) 0.3353(6) 0.3072(5)
H72 H 1.25320 0.37480 0.34280
C74 C 1.2857(9) 0.3214(7) 0.2588(5)
C75 C 1.2392(9) 0.2622(7) 0.2091(5)
H73 H 1.28360 0.25110 0.17680
C76 C 1.1313(10) 0.2184(6) 0.2041(5)
H74 H 1.10170 0.17830 0.16880
C77 C 1.4029(10) 0.3698(8) 0.2621(6)
H75 H 1.42020 0.40910 0.30050
H76 H 1.40830 0.39110 0.22640
H77 H 1.45670 0.34090 0.26150
C78 C 0.8241(10) 0.1132(6) 0.1626(5)
C79 C 0.7283(9) 0.1231(7) 0.1388(5)
H78 H 0.69560 0.15750 0.16300
C80 C 0.6774(11) 0.0841(7) 0.0799(5)
H79 H 0.61000 0.09190 0.06430
C81 C 0.7222(12) 0.0341(6) 0.0433(5)
C82 C 0.8225(13) 0.0252(7) 0.0672(5)
H80 H 0.85620 -0.00780 0.04200
C83 C 0.8749(12) 0.0631(7) 0.1270(5)
H81 H 0.94200 0.05550 0.14310
C84 C 0.6675(13) -0.0081(7) -0.0211(6)
H82 H 0.59870 0.00530 -0.03010
H83 H 0.64870 -0.06060 -0.02410
H84 H 0.71950 0.00350 -0.05120
Sb2A Sb 0.52950(5) 0.70549(4) -0.02464(3)
Sb4A Sb 0.57391(6) -0.19102(4) 0.49244(3)
I1A I 0.59108(5) 0.64680(4) 0.09240(3)
I2A I 0.62357(5) 0.56737(4) -0.09482(3)
I3A I 0.31007(5) 0.55857(4) -0.03503(3)
I4A I 0.46424(7) 0.74140(5) -0.13369(3)
I5A I 0.42943(7) 0.80550(4) 0.04853(3)
I6A I 0.74765(6) 0.80273(4) -0.00950(3)
I7A I 0.40026(5) -0.11145(4) 0.56878(3)
I8A I 0.72386(5) -0.01796(4) 0.53804(3)
I9A I 0.48438(5) -0.11981(3) 0.38526(3)
I10A I 0.73004(7) -0.24151(4) 0.42023(4)
I11A I 0.65429(6) -0.22595(4) 0.59900(3)
I12A I 0.39900(7) -0.32252(4) 0.44612(3)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Sb1 I1 3.015 1_555 1_555
Sb2 I1 3.227 1_555 1_555
Sb3 I7 3.007 1_555 1_555
Sb4 I7 3.295 1_555 1_555
Sb5 C1 2.116 1_555 1_555
Sb6 C29 2.080 1_555 1_555
Sb7 C57 2.075 1_555 1_555
I2 Sb1 3.032 1_555 1_555
I3 Sb1 3.019 1_555 1_555
I4 Sb2 2.827 1_555 1_555
I5 Sb2 2.832 1_555 1_555
I6 Sb2 2.827 1_555 1_555
I8 Sb3 2.993 1_555 1_555
I9 Sb3 3.001 1_555 1_555
I10 Sb4 2.811 1_555 1_555
I11 Sb4 2.830 1_555 1_555
I12 Sb4 2.833 1_555 1_555
C1 C2 1.366 1_555 1_555
C2 H1 0.950 1_555 1_555
C3 C2 1.385 1_555 1_555
H2 C3 0.950 1_555 1_555
C4 C3 1.393 1_555 1_555
C5 C4 1.374 1_555 1_555
H3 C5 0.949 1_555 1_555
C6 C1 1.387 1_555 1_555
H4 C6 0.951 1_555 1_555
C7 C4 1.516 1_555 1_555
H5 C7 0.980 1_555 1_555
H6 C7 0.981 1_555 1_555
H7 C7 0.978 1_555 1_555
C8 Sb5 2.114 1_555 1_555
C9 C8 1.378 1_555 1_555
H8 C9 0.951 1_555 1_555
C10 C9 1.372 1_555 1_555
H9 C10 0.950 1_555 1_555
C11 C10 1.386 1_555 1_555
C12 C11 1.376 1_555 1_555
H10 C12 0.950 1_555 1_555
C13 C8 1.403 1_555 1_555
H11 C13 0.950 1_555 1_555
C14 C11 1.522 1_555 1_555
H12 C14 0.980 1_555 1_555
H13 C14 0.980 1_555 1_555
H14 C14 0.981 1_555 1_555
C15 Sb5 2.088 1_555 1_555
C16 C15 1.381 1_555 1_555
H15 C16 0.950 1_555 1_555
C17 C16 1.365 1_555 1_555
H16 C17 0.952 1_555 1_555
C18 C17 1.421 1_555 1_555
C19 C18 1.396 1_555 1_555
H17 C19 0.949 1_555 1_555
C20 C15 1.389 1_555 1_555
H18 C20 0.952 1_555 1_555
C21 C18 1.485 1_555 1_555
H19 C21 0.980 1_555 1_555
H20 C21 0.981 1_555 1_555
H21 C21 0.979 1_555 1_555
C22 Sb5 2.086 1_555 1_555
C23 C22 1.380 1_555 1_555
H22 C23 0.948 1_555 1_555
C24 C23 1.385 1_555 1_555
H23 C24 0.949 1_555 1_555
C25 C24 1.370 1_555 1_555
C26 C25 1.388 1_555 1_555
H24 C26 0.950 1_555 1_555
C27 C22 1.395 1_555 1_555
H25 C27 0.949 1_555 1_555
C28 C25 1.515 1_555 1_555
H26 C28 0.980 1_555 1_555
H27 C28 0.979 1_555 1_555
H28 C28 0.980 1_555 1_555
C29 C30 1.372 1_555 1_555
C30 H29 0.950 1_555 1_555
C31 C30 1.388 1_555 1_555
H30 C31 0.949 1_555 1_555
C32 C31 1.386 1_555 1_555
C33 C32 1.389 1_555 1_555
H31 C33 0.948 1_555 1_555
C34 C29 1.406 1_555 1_555
H32 C34 0.952 1_555 1_555
C35 C32 1.507 1_555 1_555
H33 C35 0.980 1_555 1_555
H34 C35 0.980 1_555 1_555
H35 C35 0.980 1_555 1_555
C36 Sb6 2.088 1_555 1_555
C37 C36 1.388 1_555 1_555
H36 C37 0.950 1_555 1_555
C38 C37 1.370 1_555 1_555
H37 C38 0.950 1_555 1_555
C39 C38 1.397 1_555 1_555
C40 C39 1.374 1_555 1_555
H38 C40 0.949 1_555 1_555
C41 C36 1.395 1_555 1_555
H39 C41 0.949 1_555 1_555
C42 C39 1.511 1_555 1_555
H40 C42 0.979 1_555 1_555
H41 C42 0.980 1_555 1_555
H42 C42 0.979 1_555 1_555
C43 Sb6 2.092 1_555 1_555
C44 C43 1.394 1_555 1_555
H43 C44 0.951 1_555 1_555
C45 C44 1.385 1_555 1_555
H44 C45 0.949 1_555 1_555
C46 C45 1.369 1_555 1_555
C47 C46 1.406 1_555 1_555
H45 C47 0.949 1_555 1_555
C48 C43 1.387 1_555 1_555
H46 C48 0.950 1_555 1_555
C49 C46 1.489 1_555 1_555
H47 C49 0.980 1_555 1_555
H48 C49 0.979 1_555 1_555
H49 C49 0.981 1_555 1_555
C50 Sb6 2.106 1_555 1_555
C51 C50 1.375 1_555 1_555
H50 C51 0.949 1_555 1_555
C52 C51 1.381 1_555 1_555
H51 C52 0.950 1_555 1_555
C53 C52 1.369 1_555 1_555
C54 C53 1.391 1_555 1_555
H52 C54 0.950 1_555 1_555
C55 C50 1.393 1_555 1_555
H53 C55 0.948 1_555 1_555
C56 C53 1.512 1_555 1_555
H54 C56 0.979 1_555 1_555
H55 C56 0.981 1_555 1_555
H56 C56 0.980 1_555 1_555
C57 C58 1.397 1_555 1_555
C58 H57 0.950 1_555 1_555
C59 C58 1.384 1_555 1_555
H58 C59 0.950 1_555 1_555
C60 C59 1.376 1_555 1_555
C61 C60 1.391 1_555 1_555
H59 C61 0.949 1_555 1_555
C62 C57 1.385 1_555 1_555
H60 C62 0.950 1_555 1_555
C63 C60 1.497 1_555 1_555
H61 C63 0.980 1_555 1_555
H62 C63 0.979 1_555 1_555
H63 C63 0.981 1_555 1_555
C64 Sb7 2.082 1_555 1_555
C65 C64 1.407 1_555 1_555
H64 C65 0.952 1_555 1_555
C66 C65 1.386 1_555 1_555
H65 C66 0.949 1_555 1_555
C67 C66 1.389 1_555 1_555
C68 C67 1.357 1_555 1_555
H66 C68 0.951 1_555 1_555
C69 C64 1.399 1_555 1_555
H67 C69 0.950 1_555 1_555
C70 C67 1.531 1_555 1_555
H68 C70 0.979 1_555 1_555
H69 C70 0.981 1_555 1_555
H70 C70 0.980 1_555 1_555
C71 Sb7 2.080 1_555 1_555
C72 C71 1.369 1_555 1_555
H71 C72 0.950 1_555 1_555
C73 C72 1.397 1_555 1_555
H72 C73 0.950 1_555 1_555
C74 C73 1.386 1_555 1_555
C75 C74 1.375 1_555 1_555
H73 C75 0.949 1_555 1_555
C76 C71 1.414 1_555 1_555
H74 C76 0.950 1_555 1_555
C77 C74 1.503 1_555 1_555
H75 C77 0.980 1_555 1_555
H76 C77 0.982 1_555 1_555
H77 C77 0.980 1_555 1_555
C78 Sb7 2.097 1_555 1_555
C79 C78 1.354 1_555 1_555
H78 C79 0.951 1_555 1_555
C80 C79 1.380 1_555 1_555
H79 C80 0.951 1_555 1_555
C81 C80 1.375 1_555 1_555
C82 C81 1.396 1_555 1_555
H80 C82 0.951 1_555 1_555
C83 C78 1.414 1_555 1_555
H81 C83 0.950 1_555 1_555
C84 C81 1.504 1_555 1_555
H82 C84 0.980 1_555 1_555
H83 C84 0.979 1_555 1_555
H84 C84 0.980 1_555 1_555
Sb2A I1A 3.227 1_555 1_555
Sb4A I7A 3.295 1_555 1_555
I1A Sb1 3.015 1_555 1_555
I2A Sb1 3.032 1_555 1_555
I3A Sb1 3.019 1_555 1_555
I4A Sb2A 2.827 1_555 1_555
I5A Sb2A 2.832 1_555 1_555
I6A Sb2A 2.827 1_555 1_555
I7A Sb3 3.007 1_555 1_555
I8A Sb3 2.993 1_555 1_555
I9A Sb3 3.001 1_555 1_555
I10A Sb4A 2.811 1_555 1_555
I11A Sb4A 2.830 1_555 1_555
I12A Sb4A 2.833 1_555 1_555
Sb2 I2 3.314 1_555 1_555
Sb2 I3 3.362 1_555 1_555
Sb4 I8 3.302 1_555 1_555
Sb4 I9 3.320 1_555 1_555
C5 C6 1.379 1_555 1_555
C12 C13 1.380 1_555 1_555
C19 C20 1.355 1_555 1_555
C26 C27 1.379 1_555 1_555
C33 C34 1.351 1_555 1_555
C40 C41 1.381 1_555 1_555
C47 C48 1.361 1_555 1_555
C54 C55 1.366 1_555 1_555
C61 C62 1.382 1_555 1_555
C68 C69 1.373 1_555 1_555
C75 C76 1.372 1_555 1_555
C82 C83 1.397 1_555 1_555
Sb2A I2A 3.314 1_555 1_555
Sb2A I3A 3.362 1_555 1_555
Sb4A I8A 3.302 1_555 1_555
Sb4A I9A 3.320 1_555 1_555
#END

data_CSD_CIF_XIJGUU
_audit_creation_date 2013-09-03
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD XIJGUU
_database_code_depnum_ccdc_archive 'CCDC 948617'
_chemical_formula_sum 'C29 H38 Fe1 N6 O2'
_chemical_formula_moiety
;
C26 H32 Fe1 N6 O2,0.5(C6 H12)
;
_journal_coden_Cambridge 182
_journal_volume 49
_journal_year 2013
_journal_page_first 9326
_journal_name_full 'Chem.Commun. '
loop_
_publ_author_name
"Chung-Hung Hsieh"
"R.Pulukkody"
"Marcetta Y.Darensbourg"
_chemical_name_systematic
;
(1-Mesityl-3-methyl-imidazol-2-ylidene)-dinitrosyl-iron n-hexane solvate
;
_cell_volume   2757.955
_exptl_crystal_colour 'dark orange'
_exptl_crystal_density_diffrn 1.345
_exptl_crystal_description 'block'
_diffrn_ambient_temperature 110
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.0275
_refine_ls_wR_factor_gt 0.0275
_symmetry_cell_setting orthorhombic
_symmetry_space_group_name_H-M 'P n n 2'
_symmetry_Int_Tables_number 34
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,z
3 1/2+x,1/2-y,1/2+z
4 1/2-x,1/2+y,1/2+z
_cell_length_a 12.373(2)
_cell_length_b 23.135(4)
_cell_length_c 9.6348(18)
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
Fe 1.52
N 0.68
O 0.68
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Fe1 Fe 0.63771(2) 0.270228(11) 0.30157(4)
N1 N 0.59737(13) 0.20225(7) 0.3090(2)
N2 N 0.54875(14) 0.32162(8) 0.33375(18)
O1 O 0.55862(13) 0.15486(7) 0.3210(2)
O2 O 0.47396(14) 0.35320(8) 0.35936(19)
C1 C 0.71664(16) 0.28618(9) 0.1251(2)
C2 C 0.76752(17) 0.27777(9) 0.4210(2)
C3 C 0.8060(2) 0.33159(11) -0.0522(3)
H1 H 0.83930 0.36040 -0.10430
C4 C 0.7934(2) 0.27637(11) -0.0879(3)
H2 H 0.81690 0.25920 -0.16980
C5 C 0.92453(18) 0.25822(10) 0.5348(2)
H3 H 0.98640 0.23890 0.56380
C6 C 0.89068(19) 0.31022(10) 0.5778(2)
H4 H 0.92480 0.33400 0.64210
C7 C 0.75727(18) 0.39157(9) 0.1518(2)
C8 C 0.66479(18) 0.42592(9) 0.1445(2)
C9 C 0.66529(19) 0.47809(9) 0.2184(3)
H5 H 0.60400 0.50130 0.21590
C10 C 0.75265(17) 0.49615(8) 0.2941(3)
C11 C 0.84485(16) 0.46188(9) 0.2942(3)
H6 H 0.90560 0.47440 0.34250
C12 C 0.84884(17) 0.40934(10) 0.2240(2)
C13 C 0.95080(18) 0.37327(11) 0.2275(3)
H7 H 0.94010 0.34060 0.28730
H8 H 1.00960 0.39630 0.26190
H9 H 0.96740 0.36010 0.13550
C14 C 0.5687(2) 0.40825(11) 0.0585(3)
H10 H 0.59320 0.39100 -0.02650
H11 H 0.52560 0.44170 0.03800
H12 H 0.52610 0.38080 0.10930
C15 C 0.7504(2) 0.55127(10) 0.3772(3)
H13 H 0.68710 0.57310 0.35320
H14 H 0.81380 0.57360 0.35700
H15 H 0.74870 0.54220 0.47440
C16 C 0.7109(2) 0.18816(10) 0.0140(3)
H16 H 0.70800 0.17320 0.10680
H17 H 0.76440 0.16740 -0.03830
H18 H 0.64160 0.18370 -0.02940
C17 C 0.85191(16) 0.18075(9) 0.3832(2)
C18 C 0.91317(17) 0.16862(9) 0.2666(2)
C19 C 0.91463(19) 0.11184(10) 0.2173(3)
H19 H 0.95520 0.10290 0.13890
C20 C 0.85641(18) 0.06839(10) 0.2835(3)
C21 C 0.79796(19) 0.08234(10) 0.4031(3)
H20 H 0.76010 0.05340 0.44910
C22 C 0.79482(18) 0.13815(10) 0.4551(2)
C23 C 0.7334(2) 0.15215(12) 0.5841(3)
H21 H 0.69080 0.11930 0.61110
H22 H 0.68670 0.18450 0.56710
H23 H 0.78310 0.16160 0.65710
C24 C 0.9787(2) 0.21461(10) 0.1946(3)
H24 H 0.93350 0.24740 0.17540
H25 H 1.00690 0.19950 0.10920
H26 H 1.03750 0.22620 0.25340
C25 C 0.8572(2) 0.00679(12) 0.2297(4)
H27 H 0.89370 0.00550 0.14180
H28 H 0.78430 -0.00650 0.21840
H29 H 0.89420 -0.01770 0.29470
C26 C 0.72911(18) 0.37239(9) 0.5364(3)
H30 H 0.69460 0.38480 0.45240
H31 H 0.77400 0.40290 0.57140
H32 H 0.67510 0.36280 0.60420
N3 N 0.73964(15) 0.24951(8) 0.0183(2)
N4 N 0.75926(15) 0.33770(8) 0.0787(2)
N5 N 0.84951(15) 0.23887(8) 0.4390(2)
N6 N 0.79514(14) 0.32177(8) 0.50810(19)
C27 C 0.4105(3) 0.04400(19) 0.2798(5)
H33 H 0.34090 0.02570 0.26470
H34 H 0.40080 0.08560 0.28130
C28 C 0.4855(6) 0.0275(2) 0.1771(8)
H35 H 0.45510 0.03650 0.08690
H36 H 0.55010 0.05080 0.18830
C29 C 0.4621(7) 0.0229(2) 0.4125(7)
H37 H 0.49730 0.05590 0.45500
H38 H 0.40380 0.01160 0.47420
C27A C 0.5895(3) -0.04400(19) 0.2798(5)
H33A H 0.65910 -0.02570 0.26470
H34A H 0.59920 -0.08560 0.28130
C28A C 0.5145(6) -0.0275(2) 0.1771(8)
H35A H 0.54490 -0.03650 0.08690
H36A H 0.44990 -0.05080 0.18830
C29A C 0.5379(7) -0.0229(2) 0.4125(7)
H37A H 0.50270 -0.05590 0.45500
H38A H 0.59620 -0.01160 0.47420
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Fe1 N1 1.652 1_555 1_555
N1 O1 1.202 1_555 1_555
N2 Fe1 1.650 1_555 1_555
O2 N2 1.205 1_555 1_555
C1 Fe1 1.995 1_555 1_555
C2 Fe1 1.983 1_555 1_555
C3 H1 0.931 1_555 1_555
C4 C3 1.332 1_555 1_555
H2 C4 0.930 1_555 1_555
C5 H3 0.929 1_555 1_555
C6 C5 1.340 1_555 1_555
H4 C6 0.930 1_555 1_555
C7 C8 1.395 1_555 1_555
C8 C9 1.401 1_555 1_555
C9 H5 0.930 1_555 1_555
C10 C9 1.369 1_555 1_555
C11 C10 1.389 1_555 1_555
H6 C11 0.930 1_555 1_555
C12 C7 1.392 1_555 1_555
C13 C12 1.513 1_555 1_555
H7 C13 0.960 1_555 1_555
H8 C13 0.961 1_555 1_555
H9 C13 0.960 1_555 1_555
C14 C8 1.506 1_555 1_555
H10 C14 0.960 1_555 1_555
H11 C14 0.960 1_555 1_555
H12 C14 0.960 1_555 1_555
C15 C10 1.506 1_555 1_555
H13 C15 0.960 1_555 1_555
H14 C15 0.959 1_555 1_555
H15 C15 0.960 1_555 1_555
C16 H16 0.959 1_555 1_555
H17 C16 0.961 1_555 1_555
H18 C16 0.960 1_555 1_555
C17 C18 1.384 1_555 1_555
C18 C19 1.397 1_555 1_555
C19 H19 0.930 1_555 1_555
C20 C19 1.391 1_555 1_555
C21 C20 1.398 1_555 1_555
H20 C21 0.930 1_555 1_555
C22 C17 1.396 1_555 1_555
C23 C22 1.492 1_555 1_555
H21 C23 0.961 1_555 1_555
H22 C23 0.960 1_555 1_555
H23 C23 0.959 1_555 1_555
C24 C18 1.507 1_555 1_555
H24 C24 0.960 1_555 1_555
H25 C24 0.960 1_555 1_555
H26 C24 0.960 1_555 1_555
C25 C20 1.516 1_555 1_555
H27 C25 0.960 1_555 1_555
H28 C25 0.959 1_555 1_555
H29 C25 0.961 1_555 1_555
C26 H30 0.959 1_555 1_555
H31 C26 0.959 1_555 1_555
H32 C26 0.960 1_555 1_555
N3 C1 1.364 1_555 1_555
N4 C1 1.378 1_555 1_555
N5 C2 1.367 1_555 1_555
N6 C2 1.363 1_555 1_555
C27 H33 0.971 1_555 1_555
H34 C27 0.970 1_555 1_555
C28 C27 1.409 1_555 1_555
H35 C28 0.970 1_555 1_555
H36 C28 0.970 1_555 1_555
C29 C27 1.510 1_555 1_555
H37 C29 0.970 1_555 1_555
H38 C29 0.971 1_555 1_555
C27A H33A 0.971 1_555 1_555
H34A C27A 0.970 1_555 1_555
C28A C28 1.322 1_555 1_555
H35A C28A 0.970 1_555 1_555
H36A C28A 0.970 1_555 1_555
C29A C29 1.415 1_555 1_555
H37A C29A 0.970 1_555 1_555
H38A C29A 0.971 1_555 1_555
C3 N4 1.395 1_555 1_555
C4 N3 1.370 1_555 1_555
C5 N5 1.383 1_555 1_555
C6 N6 1.386 1_555 1_555
C7 N4 1.432 1_555 1_555
C11 C12 1.392 1_555 1_555
C16 N3 1.464 1_555 1_555
C17 N5 1.448 1_555 1_555
C21 C22 1.386 1_555 1_555
C26 N6 1.454 1_555 1_555
C27A C28A 1.409 1_555 1_555
C27A C29A 1.510 1_555 1_555
#END

data_CSD_CIF_XIJHAA
_audit_creation_date 2007-11-23
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD XIJHAA
_database_code_depnum_ccdc_archive 'CCDC 640121'
_chemical_formula_sum 'C43 H34 O10 Os3 P2'
_chemical_formula_moiety
;
C42 H30 O9 Os3 P2,C1 H4 O1
;
_journal_coden_Cambridge 36
_journal_volume 692
_journal_year 2007
_journal_page_first 3619
_journal_name_full 'J.Organomet.Chem. '
loop_
_publ_author_name
"Tsun-Wei Shiue"
"Wen-Yann Yeh"
"Gene-Hsiang Lee"
"Shie-Ming Peng"
_chemical_name_systematic
;
(μ₃-η²,η²-2-(Cycloheptene-1,2-diyl)-1-(diphenylphosphino)-3-oxo-prope
n-1,3-diyl)-(μ₂-diphenylphosphido)-octacarbonyl-tri-osmium methanol 
;
_cell_volume   2082.764
_exptl_crystal_colour 'yellow'
_exptl_crystal_density_diffrn 2.142
_diffrn_ambient_temperature 295
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.0327
_refine_ls_wR_factor_gt 0.0327
_symmetry_cell_setting triclinic
_symmetry_space_group_name_H-M 'P -1'
_symmetry_Int_Tables_number 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,-z
_cell_length_a 11.0436(5)
_cell_length_b 12.1385(6)
_cell_length_c 17.5392(8)
_cell_angle_alpha 73.471(1)
_cell_angle_beta 88.316(1)
_cell_angle_gamma 68.049(1)
_cell_formula_units_Z 2
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
O 0.68
Os 1.37
P 1.05
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Os1 Os 0.70987(2) 0.089123(18) 0.328364(12)
Os2 Os 0.57509(2) 0.327140(18) 0.228210(14)
Os3 Os 0.82936(2) -0.116775(18) 0.181886(13)
P1 P 0.66328(13) 0.08767(12) 0.13294(8)
P2 P 0.78278(13) -0.11902(12) 0.32203(8)
O1 O 0.8036(6) 0.0154(5) 0.5027(3)
O2 O 0.4401(5) 0.0975(5) 0.3688(3)
O3 O 0.4236(6) 0.4956(5) 0.3277(3)
O4 O 0.6033(6) 0.5302(5) 0.0927(4)
O5 O 0.2985(5) 0.3574(5) 0.1757(4)
O6 O 1.0742(5) -0.3566(4) 0.2425(3)
O7 O 0.6599(6) -0.2473(5) 0.1414(3)
O8 O 0.9452(5) -0.0981(5) 0.0202(3)
O9 O 1.0356(4) -0.0136(4) 0.1962(3)
C1 C 0.7671(7) 0.0414(6) 0.4371(4)
C2 C 0.5409(6) 0.0952(5) 0.3535(4)
C3 C 0.4819(7) 0.4350(6) 0.2907(4)
C4 C 0.5882(6) 0.4548(5) 0.1444(4)
C5 C 0.4030(6) 0.3422(5) 0.1911(4)
C6 C 0.9836(6) -0.2687(5) 0.2232(4)
C7 C 0.7203(6) -0.2017(6) 0.1591(4)
C8 C 0.8983(6) -0.1008(5) 0.0785(4)
C9 C 0.9225(5) 0.0015(5) 0.2034(3)
C10 C 0.6923(5) 0.1686(5) 0.1971(3)
C11 C 0.8291(5) 0.1160(5) 0.2261(3)
C12 C 0.8623(6) 0.1732(5) 0.2790(3)
C13 C 0.7515(6) 0.2675(5) 0.2962(3)
C14 C 0.7772(7) 0.3287(6) 0.3555(4)
H1 H 0.82900 0.26470 0.40250
H2 H 0.69440 0.37650 0.37200
C15 C 0.8503(7) 0.4148(6) 0.3192(5)
H3 H 0.81920 0.45570 0.26330
H4 H 0.82950 0.47860 0.34600
C16 C 0.9977(8) 0.3467(7) 0.3259(5)
H5 H 1.03710 0.40730 0.30500
H6 H 1.02820 0.30760 0.38200
C17 C 1.0457(7) 0.2483(6) 0.2827(5)
H7 H 1.14080 0.21520 0.28720
H8 H 1.01610 0.28770 0.22650
C18 C 1.0006(6) 0.1401(5) 0.3132(4)
H9 H 1.06020 0.06870 0.29850
H10 H 1.00340 0.11730 0.37100
C19 C 0.6853(5) 0.1686(5) 0.0329(3)
C20 C 0.7280(6) 0.2654(5) 0.0191(4)
H11 H 0.74680 0.28950 0.06170
C21 C 0.7430(7) 0.3271(7) -0.0588(5)
H12 H 0.77000 0.39330 -0.06790
C22 C 0.7181(7) 0.2910(7) -0.1219(5)
H13 H 0.72870 0.33240 -0.17350
C23 C 0.6775(8) 0.1935(7) -0.1089(4)
H14 H 0.65980 0.16920 -0.15170
C24 C 0.6631(6) 0.1319(6) -0.0319(4)
H15 H 0.63800 0.06450 -0.02330
C25 C 0.4935(5) 0.1050(5) 0.1284(3)
C26 C 0.4494(6) 0.0374(5) 0.1926(4)
H16 H 0.50740 -0.01550 0.23700
C27 C 0.3208(6) 0.0473(6) 0.1919(4)
H17 H 0.29190 0.00320 0.23610
C28 C 0.2357(7) 0.1222(7) 0.1259(4)
H18 H 0.15000 0.12650 0.12390
C29 C 0.2782(6) 0.1911(7) 0.0626(4)
H19 H 0.21970 0.24350 0.01840
C30 C 0.4049(6) 0.1846(6) 0.0629(4)
H20 H 0.43140 0.23290 0.01970
C31 C 0.6771(5) -0.1984(4) 0.3752(3)
C32 C 0.6656(7) -0.2074(6) 0.4545(4)
H21 H 0.71130 -0.17480 0.47950
C33 C 0.5873(8) -0.2640(7) 0.4980(5)
H22 H 0.58110 -0.26940 0.55180
C34 C 0.5193(7) -0.3120(6) 0.4625(5)
H23 H 0.46500 -0.34850 0.49140
C35 C 0.5314(8) -0.3061(8) 0.3864(5)
H24 H 0.48580 -0.33990 0.36240
C36 C 0.6118(7) -0.2498(6) 0.3404(4)
H25 H 0.61990 -0.24790 0.28720
C37 C 0.9396(5) -0.2214(5) 0.3813(3)
C38 C 0.9753(6) -0.3500(5) 0.4059(4)
H26 H 0.91510 -0.38360 0.39850
C39 C 1.0991(7) -0.4274(6) 0.4412(4)
H27 H 1.12140 -0.51300 0.45760
C40 C 1.1903(6) -0.3804(6) 0.4524(4)
H28 H 1.27440 -0.43360 0.47490
C41 C 1.1555(6) -0.2529(6) 0.4298(4)
H29 H 1.21570 -0.21950 0.43770
C42 C 1.0309(6) -0.1758(5) 0.3954(4)
H30 H 1.00770 -0.09020 0.38130
C43 C 0.9363(13) 0.4670(11) 0.0408(9)
H31 H 0.84270 0.49570 0.04100
H32 H 0.97430 0.37890 0.06620
H33 H 0.95940 0.48470 -0.01330
O10 O 0.9839(7) 0.5277(8) 0.0824(5)
H34 H 0.94100 0.53730 0.12070
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Os1 Os2 2.775 1_555 1_555
Os2 C3 1.928 1_555 1_555
Os3 P1 2.395 1_555 1_555
P1 C10 1.794 1_555 1_555
P2 Os1 2.383 1_555 1_555
O1 C1 1.145 1_555 1_555
O2 C2 1.129 1_555 1_555
O3 C3 1.127 1_555 1_555
O4 C4 1.149 1_555 1_555
O5 C5 1.127 1_555 1_555
O6 C6 1.127 1_555 1_555
O7 C7 1.111 1_555 1_555
O8 C8 1.130 1_555 1_555
O9 C9 1.201 1_555 1_555
C1 Os1 1.882 1_555 1_555
C2 Os1 1.884 1_555 1_555
C4 Os2 1.855 1_555 1_555
C5 Os2 1.953 1_555 1_555
C6 Os3 1.947 1_555 1_555
C7 Os3 1.966 1_555 1_555
C8 Os3 1.932 1_555 1_555
C9 Os3 2.167 1_555 1_555
C10 Os1 2.212 1_555 1_555
C11 Os1 2.215 1_555 1_555
C12 Os1 2.307 1_555 1_555
C13 Os1 2.292 1_555 1_555
C14 C13 1.526 1_555 1_555
H1 C14 0.970 1_555 1_555
H2 C14 0.969 1_555 1_555
C15 C14 1.540 1_555 1_555
H3 C15 0.970 1_555 1_555
H4 C15 0.970 1_555 1_555
C16 C15 1.516 1_555 1_555
H5 C16 0.970 1_555 1_555
H6 C16 0.970 1_555 1_555
C17 C16 1.516 1_555 1_555
H7 C17 0.971 1_555 1_555
H8 C17 0.970 1_555 1_555
C18 C12 1.520 1_555 1_555
H9 C18 0.970 1_555 1_555
H10 C18 0.970 1_555 1_555
C19 P1 1.810 1_555 1_555
C20 C19 1.381 1_555 1_555
H11 C20 0.931 1_555 1_555
C21 C20 1.397 1_555 1_555
H12 C21 0.929 1_555 1_555
C22 C21 1.370 1_555 1_555
H13 C22 0.930 1_555 1_555
C23 C22 1.375 1_555 1_555
H14 C23 0.931 1_555 1_555
C24 C19 1.392 1_555 1_555
H15 C24 0.930 1_555 1_555
C25 P1 1.808 1_555 1_555
C26 C25 1.385 1_555 1_555
H16 C26 0.931 1_555 1_555
C27 C26 1.380 1_555 1_555
H17 C27 0.931 1_555 1_555
C28 C27 1.370 1_555 1_555
H18 C28 0.929 1_555 1_555
C29 C28 1.374 1_555 1_555
H19 C29 0.930 1_555 1_555
C30 C25 1.392 1_555 1_555
H20 C30 0.931 1_555 1_555
C31 P2 1.851 1_555 1_555
C32 C31 1.370 1_555 1_555
H21 C32 0.930 1_555 1_555
C33 C32 1.382 1_555 1_555
H22 C33 0.929 1_555 1_555
C34 C33 1.361 1_555 1_555
H23 C34 0.930 1_555 1_555
C35 C34 1.322 1_555 1_555
H24 C35 0.930 1_555 1_555
C36 C31 1.364 1_555 1_555
H25 C36 0.929 1_555 1_555
C37 P2 1.840 1_555 1_555
C38 C37 1.395 1_555 1_555
H26 C38 0.929 1_555 1_555
C39 C38 1.376 1_555 1_555
H27 C39 0.930 1_555 1_555
C40 C39 1.372 1_555 1_555
H28 C40 0.929 1_555 1_555
C41 C40 1.384 1_555 1_555
H29 C41 0.930 1_555 1_555
C42 C37 1.376 1_555 1_555
H30 C42 0.930 1_555 1_555
C43 H31 0.960 1_555 1_555
H32 C43 0.961 1_555 1_555
H33 C43 0.960 1_555 1_555
O10 C43 1.403 1_555 1_555
H34 O10 0.821 1_555 1_555
Os2 C10 2.091 1_555 1_555
Os2 C13 2.081 1_555 1_555
Os3 P2 2.491 1_555 1_555
C9 C11 1.540 1_555 1_555
C10 C11 1.445 1_555 1_555
C11 C12 1.433 1_555 1_555
C12 C13 1.423 1_555 1_555
C17 C18 1.527 1_555 1_555
C23 C24 1.382 1_555 1_555
C29 C30 1.372 1_555 1_555
C35 C36 1.416 1_555 1_555
C41 C42 1.378 1_555 1_555
#END

data_CSD_CIF_XIKCOK
_audit_creation_date 2007-11-23
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD XIKCOK
_database_code_depnum_ccdc_archive 'CCDC 659902'
_chemical_formula_sum 'C17.5 H25 Cl3 F6 Ir1 N2 O0.5 P1'
_chemical_formula_moiety
;
C17 H23 Cl3 Ir1 N2 1+,F6 P1 1-,0.5(C1 H4 O1)
;
_journal_coden_Cambridge 579
_journal_volume 26
_journal_year 2007
_journal_page_first 3492
_journal_name_full 'Organometallics '
loop_
_publ_author_name
"R.Corberan"
"M.Sanau"
"E.Peris"
_chemical_name_systematic
;
Chloro-(η²-4,5-dichloro-N-methyl-N'-(propen-3-yl)imidazol-2-ylidene)-(η⁵
-pentamethylcyclopentadienyl)-iridium(iii) hexafluorophosphate methanol 
solvate
;
_cell_volume   1176.511
_exptl_crystal_colour 'yellow'
_exptl_crystal_density_diffrn 2.018
_exptl_crystal_description 'prism'
_exptl_crystal_preparation 'dichloromethane/diethyl ether'
_diffrn_ambient_temperature 273
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.0363
_refine_ls_wR_factor_gt 0.0363
loop_
_citation_database_id_CSD
_citation_special_details
XIKCOK01 "is a reinterpretation of this cif"
_symmetry_cell_setting triclinic
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
_cell_length_a 8.6793(5)
_cell_length_b 11.7118(7)
_cell_length_c 11.8520(7)
_cell_angle_alpha 84.111(1)
_cell_angle_beta 79.798(1)
_cell_angle_gamma 84.993(1)
_cell_formula_units_Z 2
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
Cl 0.99
F 0.64
Ir 1.32
N 0.68
O 0.68
P 1.05
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
P1 P 0.9172(12) 0.3146(10) 0.3564(9)
F1 F 1.016(3) 0.409(3) 0.361(3)
Ir1 Ir 0.18617(3) 0.84855(3) 0.49684(3)
N1 N 0.338(3) 1.0821(17) 0.4580(18)
C1 C 0.228(3) 1.004(2) 0.513(2)
Cl1 Cl 0.4465(9) 0.7951(6) 0.5442(7)
O1 O 0.835(6) 0.655(4) 0.234(4)
H1 H 0.82490 0.67400 0.29940
Ir2 Ir 0.46295(3) 0.46577(3) 0.87544(3)
N2 N 0.138(2) 1.0725(16) 0.5904(18)
Cl2 Cl 0.4384(11) 1.2942(7) 0.4708(7)
P2 P 0.7280(11) 0.0096(8) 0.0196(7)
F2 F 0.951(3) 0.331(2) 0.2234(11)
C2 C 0.319(2) 1.1885(16) 0.5132(17)
Cl3 Cl 0.1007(11) 1.2813(6) 0.6811(7)
F3 F 0.757(2) 0.380(2) 0.379(2)
N3 N 0.304(2) 0.2304(15) 0.9085(16)
C3 C 0.193(4) 1.187(2) 0.595(2)
Cl4 Cl 0.2035(9) 0.5152(5) 0.8279(6)
N4 N 0.5176(18) 0.2420(15) 0.7790(13)
F4 F 0.889(4) 0.280(5) 0.4819(17)
C4 C -0.011(3) 1.0260(18) 0.654(2)
H2 H -0.09950 1.06430 0.62260
H3 H -0.02400 1.03960 0.73470
F5 F 1.070(3) 0.221(2) 0.342(2)
Cl5 Cl 0.2060(11) 0.0237(6) 0.8979(8)
C5 C -0.002(2) 0.8988(18) 0.6418(13)
H4 H -0.10340 0.86580 0.64560
Cl6 Cl 0.5432(11) 0.0374(7) 0.6877(7)
F6 F 0.813(3) 0.231(3) 0.338(4)
C6 C 0.118(3) 0.823(2) 0.6801(18)
H5 H 0.08830 0.74610 0.71050
H6 H 0.18330 0.85490 0.72550
F7 F 0.692(3) -0.084(3) 0.120(3)
C7 C 0.473(3) 1.061(2) 0.360(2)
H7 H 0.46520 0.98840 0.33180
H8 H 0.57080 1.06010 0.38810
H9 H 0.46940 1.12140 0.29950
F8 F 0.875(3) -0.074(2) -0.012(4)
F9 F 0.764(3) 0.0931(18) -0.085(2)
F10 F 0.653(4) -0.062(2) -0.062(3)
F11 F 0.569(4) 0.072(3) 0.052(3)
C8 C 0.002(3) 0.838(2) 0.386(2)
F12 F 0.823(4) 0.0966(16) 0.077(2)
C9 C 0.153(3) 0.855(2) 0.3064(17)
C10 C 0.255(3) 0.773(3) 0.332(2)
C11 C 0.182(3) 0.6929(16) 0.4162(19)
C12 C 0.039(3) 0.723(2) 0.456(2)
C13 C -0.145(3) 0.905(2) 0.388(2)
H10 H -0.19760 0.88390 0.32940
H11 H -0.12570 0.98560 0.37370
H12 H -0.21000 0.89220 0.46190
C14 C 0.165(2) 0.968(2) 0.223(2)
H13 H 0.14880 0.95150 0.14820
H14 H 0.26740 0.99550 0.21670
H15 H 0.08670 1.02500 0.25240
C15 C 0.423(2) 0.760(2) 0.257(2)
H16 H 0.41740 0.72250 0.18970
H17 H 0.49200 0.71390 0.30170
H18 H 0.46210 0.83420 0.23510
C16 C 0.278(3) 0.5725(15) 0.448(2)
H19 H 0.26160 0.51660 0.39830
H20 H 0.24020 0.54540 0.52670
H21 H 0.38750 0.58400 0.43870
C17 C -0.107(4) 0.668(3) 0.524(3)
H22 H -0.14320 0.61700 0.47780
H23 H -0.18760 0.72700 0.54500
H24 H -0.08030 0.62530 0.59260
C18 C 0.420(3) 0.2952(19) 0.864(2)
C19 C 0.179(3) 0.260(3) 0.993(2)
H25 H 0.18390 0.33910 1.00780
H26 H 0.18510 0.21140 1.06240
H27 H 0.08230 0.25180 0.96760
C20 C 0.334(3) 0.134(2) 0.862(2)
C21 C 0.465(2) 0.1389(17) 0.7819(15)
C22 C 0.661(3) 0.287(2) 0.7237(17)
H28 H 0.68310 0.27090 0.64340
H29 H 0.74710 0.25260 0.76090
C23 C 0.640(3) 0.4180(16) 0.7340(19)
H30 H 0.73840 0.45510 0.72770
C24 C 0.525(4) 0.4843(19) 0.6861(19)
H31 H 0.46270 0.44510 0.64380
H32 H 0.55170 0.56000 0.65050
C25 C 0.618(3) 0.591(2) 0.934(2)
C26 C 0.445(4) 0.636(2) 0.966(3)
C27 C 0.378(3) 0.5402(13) 1.0518(17)
C28 C 0.503(3) 0.4463(14) 1.0571(19)
C29 C 0.633(3) 0.476(2) 0.980(2)
C30 C 0.723(3) 0.6663(18) 0.843(2)
H33 H 0.77900 0.71410 0.88010
H34 H 0.65880 0.71390 0.79570
H35 H 0.79620 0.61770 0.79520
C31 C 0.390(5) 0.748(3) 0.921(4)
H36 H 0.39760 0.80320 0.97450
H37 H 0.28320 0.74670 0.91150
H38 H 0.45400 0.76890 0.84850
C32 C 0.213(4) 0.543(3) 1.108(3)
H39 H 0.20150 0.57620 1.18010
H40 H 0.17880 0.46630 1.12120
H41 H 0.14940 0.58900 1.05910
C33 C 0.484(6) 0.348(3) 1.147(3)
H42 H 0.51370 0.36890 1.21590
H43 H 0.55050 0.28290 1.12000
H44 H 0.37690 0.32900 1.16220
C34 C 0.803(4) 0.410(3) 0.975(3)
H45 H 0.85590 0.43680 1.03070
H46 H 0.86350 0.42550 0.89920
H47 H 0.79300 0.32890 0.99040
C35 C 0.698(5) 0.573(3) 0.226(3)
H48 H 0.69290 0.51290 0.28750
H49 H 0.72020 0.53950 0.15340
H50 H 0.59910 0.61750 0.23140
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
P1 F1 1.468 1_555 1_555
Ir1 C1 1.922 1_555 1_555
N1 C1 1.408 1_555 1_555
C1 N2 1.372 1_555 1_555
Cl1 Ir1 2.438 1_555 1_555
O1 H1 0.816 1_555 1_555
Ir2 Cl4 2.425 1_555 1_555
N2 C3 1.471 1_555 1_555
Cl2 C2 1.665 1_555 1_555
P2 F7 1.541 1_555 1_555
F2 P1 1.546 1_555 1_555
C2 N1 1.450 1_555 1_555
Cl3 C3 1.640 1_555 1_555
F3 P1 1.522 1_555 1_555
N3 C18 1.316 1_555 1_555
C3 C2 1.327 1_555 1_555
N4 C18 1.362 1_555 1_555
F4 P1 1.484 1_555 1_555
C4 N2 1.494 1_555 1_555
H2 C4 0.968 1_555 1_555
H3 C4 0.971 1_555 1_555
F5 P1 1.641 1_555 1_555
Cl5 C20 1.748 1_555 1_555
C5 Ir1 2.239 1_555 1_555
H4 C5 0.984 1_555 1_555
Cl6 C21 1.727 1_555 1_555
F6 P1 1.446 1_555 1_555
C6 Ir1 2.145 1_555 1_555
H5 C6 0.974 1_555 1_555
H6 C6 0.968 1_555 1_555
C7 N1 1.520 1_555 1_555
H7 C7 0.957 1_555 1_555
H8 C7 0.964 1_555 1_555
H9 C7 0.957 1_555 1_555
F8 P2 1.554 1_555 1_555
F9 P2 1.503 1_555 1_555
F10 P2 1.596 1_555 1_555
F11 P2 1.510 1_555 1_555
C8 Ir1 2.260 1_555 1_555
F12 P2 1.634 1_555 1_555
C9 Ir1 2.318 1_555 1_555
C10 Ir1 2.192 1_555 1_555
C11 Ir1 2.149 1_555 1_555
C12 Ir1 2.173 1_555 1_555
C13 C8 1.436 1_555 1_555
H10 C13 0.959 1_555 1_555
H11 C13 0.966 1_555 1_555
H12 C13 0.960 1_555 1_555
C14 C9 1.568 1_555 1_555
H13 C14 0.963 1_555 1_555
H14 C14 0.960 1_555 1_555
H15 C14 0.956 1_555 1_555
C15 C10 1.571 1_555 1_555
H16 C15 0.960 1_555 1_555
H17 C15 0.963 1_555 1_555
H18 C15 0.955 1_555 1_555
C16 C11 1.619 1_555 1_555
H19 C16 0.960 1_555 1_555
H20 C16 0.963 1_555 1_555
H21 C16 0.957 1_555 1_555
C17 C12 1.531 1_555 1_555
H22 C17 0.957 1_555 1_555
H23 C17 0.958 1_555 1_555
H24 C17 0.963 1_555 1_555
C18 Ir2 2.086 1_555 1_555
C19 N3 1.386 1_555 1_555
H25 C19 0.966 1_555 1_555
H26 C19 0.958 1_555 1_555
H27 C19 0.956 1_555 1_555
C20 N3 1.293 1_555 1_555
C21 N4 1.323 1_555 1_555
C22 N4 1.418 1_555 1_555
H28 C22 0.972 1_555 1_555
H29 C22 0.971 1_555 1_555
C23 Ir2 2.148 1_555 1_555
H30 C23 0.979 1_555 1_555
C24 Ir2 2.206 1_555 1_555
H31 C24 0.970 1_555 1_555
H32 C24 0.971 1_555 1_555
C25 Ir2 2.308 1_555 1_555
C26 Ir2 2.340 1_555 1_555
C27 Ir2 2.321 1_555 1_555
C28 Ir2 2.227 1_555 1_555
C29 Ir2 2.107 1_555 1_555
C30 C25 1.539 1_555 1_555
H33 C30 0.957 1_555 1_555
H34 C30 0.963 1_555 1_555
H35 C30 0.961 1_555 1_555
C31 C26 1.439 1_555 1_555
H36 C31 0.965 1_555 1_555
H37 C31 0.955 1_555 1_555
H38 C31 0.958 1_555 1_555
C32 C27 1.468 1_555 1_555
H39 C32 0.961 1_555 1_555
H40 C32 0.960 1_555 1_555
H41 C32 0.963 1_555 1_555
C33 C28 1.486 1_555 1_555
H42 C33 0.959 1_555 1_555
H43 C33 0.962 1_555 1_555
H44 C33 0.956 1_555 1_555
C34 C29 1.599 1_555 1_555
H45 C34 0.959 1_555 1_555
H46 C34 0.965 1_555 1_555
H47 C34 0.957 1_555 1_555
C35 O1 1.613 1_555 1_555
H48 C35 0.958 1_555 1_555
H49 C35 0.964 1_555 1_555
H50 C35 0.960 1_555 1_555
C4 C5 1.505 1_555 1_555
C5 C6 1.415 1_555 1_555
C8 C9 1.489 1_555 1_555
C8 C12 1.548 1_555 1_555
C9 C10 1.298 1_555 1_555
C10 C11 1.402 1_555 1_555
C11 C12 1.280 1_555 1_555
C20 C21 1.347 1_555 1_555
C22 C23 1.544 1_555 1_555
C23 C24 1.377 1_555 1_555
C25 C26 1.542 1_555 1_555
C25 C29 1.404 1_555 1_555
C26 C27 1.517 1_555 1_555
C27 C28 1.481 1_555 1_555
C28 C29 1.366 1_555 1_555
#END

data_CSD_CIF_XIPJIP
_audit_creation_date 2002-06-19
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD XIPJIP
_database_code_depnum_ccdc_archive 'CCDC 185442'
_chemical_formula_sum 'C12 H26 Cl4 N2 O2 Pt1'
_chemical_formula_moiety
;
C12 H26 Cl4 N2 O2 Pt1
;
_journal_coden_Cambridge 9
_journal_volume 41
_journal_year 2002
_journal_page_first 2041
_journal_name_full 'Inorg.Chem. '
loop_
_publ_author_name
"N.A.Bokach"
"V.Yu.Kukushkin"
"M.L.Kuznetsov"
"D.A.Garnovskii"
"G.Natile"
"A.J.L.Pombeiro"
_chemical_name_systematic
;
trans-bis(1-(Propoxy)propylideneamino)-tetrachloro-platinum(iv)
;
_cell_volume   1000.571
_exptl_crystal_colour 'yellow'
_exptl_crystal_density_diffrn 1.883
_exptl_crystal_description 'plate'
_diffrn_ambient_temperature 293
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.0326
_refine_ls_wR_factor_gt 0.0326
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'C 2'
_symmetry_Int_Tables_number 5
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y,-z
3 1/2+x,1/2+y,z
4 1/2-x,1/2+y,-z
_cell_length_a 8.809(1)
_cell_length_b 8.950(2)
_cell_length_c 12.855(3)
_cell_angle_alpha 90
_cell_angle_beta 99.16(2)
_cell_angle_gamma 90
_cell_formula_units_Z 2
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.16
Cl 0.99
N 0.68
O 0.68
Pt 1.50
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Pt1 Pt 0.00000 0.50000 0.50000
Cl1 Cl 0.00000 0.2511(17) 0.50000
Cl2 Cl 0.00000 0.7678(17) 0.50000
Cl3 Cl 0.2118(3) 0.516(2) 0.6297(2)
O1 O 0.2558(10) 0.533(2) 0.2460(7)
N1 N 0.148(1) 0.485(4) 0.3936(7)
C1 C 0.1502(13) 0.5629(15) 0.3049(9)
C2 C 0.0398(17) 0.6805(16) 0.2555(11)
C3 C -0.038(3) 0.635(3) 0.1458(15)
C4 C 0.3733(16) 0.4253(19) 0.2766(12)
C5 C 0.454(2) 0.400(3) 0.1844(18)
C6 C 0.351(4) 0.342(5) 0.093(2)
H1 H 0.22590 0.42300 0.41040
H2 H 0.09380 0.77330 0.25020
H3 H -0.03680 0.69890 0.30010
H4 H -0.10990 0.70910 0.11610
H5 H 0.03630 0.61660 0.10130
H6 H -0.09550 0.54150 0.15170
H7 H 0.34840 0.32990 0.30510
H8 H 0.43780 0.47900 0.33120
H9 H 0.54070 0.33660 0.20240
H10 H 0.49210 0.49610 0.16250
H11 H 0.40200 0.32320 0.03560
H12 H 0.31210 0.24210 0.11510
H13 H 0.26310 0.40300 0.07480
Cl3A Cl -0.2118(3) 0.516(2) 0.3703(2)
N1A N -0.148(1) 0.485(4) 0.6064(7)
C1A C -0.1502(13) 0.5629(15) 0.6951(9)
O1A O -0.2558(10) 0.533(2) 0.7540(7)
C4A C -0.3733(16) 0.4253(19) 0.7234(12)
C5A C -0.454(2) 0.400(3) 0.8156(18)
C6A C -0.351(4) 0.342(5) 0.907(2)
H11A H -0.40200 0.32320 0.96440
H12A H -0.31210 0.24210 0.88490
H13A H -0.26310 0.40300 0.92520
H9A H -0.54070 0.33660 0.79760
H10A H -0.49210 0.49610 0.83750
H7A H -0.34840 0.32990 0.69490
H8A H -0.43780 0.47900 0.66880
C2A C -0.0398(17) 0.6805(16) 0.7445(11)
C3A C 0.038(3) 0.635(3) 0.8542(15)
H4A H 0.10990 0.70910 0.88390
H5A H -0.03630 0.61660 0.89870
H6A H 0.09550 0.54150 0.84830
H2A H -0.09380 0.77330 0.74980
H3A H 0.03680 0.69890 0.69990
H1A H -0.22590 0.42300 0.58960
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Pt1 Cl1 2.228 1_555 1_555
Cl2 Pt1 2.397 1_555 1_555
Cl3 Pt1 2.300 1_555 1_555
O1 C1 1.317 1_555 1_555
N1 Pt1 2.039 1_555 1_555
C1 N1 1.339 1_555 1_555
C2 C1 1.503 1_555 1_555
C3 C2 1.522 1_555 1_555
C4 O1 1.423 1_555 1_555
C5 C4 1.493 1_555 1_555
C6 C5 1.461 1_555 1_555
H1 N1 0.882 1_555 1_555
H2 C2 0.965 1_555 1_555
H3 C2 0.967 1_555 1_555
H4 C3 0.954 1_555 1_555
H5 C3 0.950 1_555 1_555
H6 C3 0.987 1_555 1_555
H7 C4 0.968 1_555 1_555
H8 C4 0.959 1_555 1_555
H9 C5 0.950 1_555 1_555
H10 C5 0.981 1_555 1_555
H11 C6 0.938 1_555 1_555
H12 C6 1.014 1_555 1_555
H13 C6 0.946 1_555 1_555
Cl3A Pt1 2.300 1_555 1_555
N1A Pt1 2.039 1_555 1_555
C1A N1A 1.339 1_555 1_555
O1A C1A 1.317 1_555 1_555
C4A O1A 1.423 1_555 1_555
C5A C4A 1.493 1_555 1_555
C6A C5A 1.461 1_555 1_555
H11A C6A 0.938 1_555 1_555
H12A C6A 1.014 1_555 1_555
H13A C6A 0.946 1_555 1_555
H9A C5A 0.950 1_555 1_555
H10A C5A 0.981 1_555 1_555
H7A C4A 0.968 1_555 1_555
H8A C4A 0.959 1_555 1_555
C2A C1A 1.503 1_555 1_555
C3A C2A 1.522 1_555 1_555
H4A C3A 0.954 1_555 1_555
H5A C3A 0.950 1_555 1_555
H6A C3A 0.987 1_555 1_555
H2A C2A 0.965 1_555 1_555
H3A C2A 0.967 1_555 1_555
H1A N1A 0.882 1_555 1_555
#END

data_CSD_CIF_XIQMIT
_audit_creation_date 2002-06-28
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD XIQMIT
_chemical_formula_sum 'C40.5 H30.5 B1 F4 N1 O5 P1 S2 W1'
_chemical_formula_moiety
;
C39 H27 N1 O5 P1 S2 W1 1+,B1 F4 1-,0.25(C6 H14)
;
_journal_coden_Cambridge 579
_journal_volume 20
_journal_year 2001
_journal_page_first 2604
_journal_name_full 'Organometallics '
loop_
_publ_author_name
"Kuang-Hway Yih"
"Gene-Hsiang Lee"
"Yu Wang"
_chemical_name_systematic
;
Pentacarbonyl-(4-((trityl)amino)-2-(diphenylphosphino)-1,3-dithiolium-P)-tungs
ten tetrafluoroborate n-hexane solvate
;
_cell_volume   3977.673
_exptl_crystal_density_diffrn 1.625
_exptl_crystal_preparation 'dichloromethane/n-hexane'
_diffrn_ambient_temperature 298
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.043
_refine_ls_wR_factor_gt 0.043
_symmetry_cell_setting triclinic
_symmetry_space_group_name_H-M 'P -1'
_symmetry_Int_Tables_number 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,-z
_cell_length_a 13.270(6)
_cell_length_b 15.250(6)
_cell_length_c 19.993(7)
_cell_angle_alpha 98.42(3)
_cell_angle_beta 94.50(3)
_cell_angle_gamma 93.78(4)
_cell_formula_units_Z 4
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.71
H 0.23
B 0.83
F 0.64
N 0.68
O 0.68
P 1.05
S 1.02
W 1.37
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
W1 W 0.26612(3) 0.10090(3) 0.350634(33)
P1 P 0.41877(19) 0.01972(18) 0.32354(14)
S1 S 0.40278(21) 0.07103(21) 0.17994(15)
S2 S 0.59327(19) 0.03061(20) 0.23181(14)
C1 C 0.3342(7) 0.1448(7) 0.4466(5)
O1 O 0.3699(6) 0.1680(5) 0.5007(4)
C2 C 0.1931(8) -0.0027(8) 0.3845(6)
O2 O 0.1473(6) -0.0598(6) 0.4022(5)
C3 C 0.1542(8) 0.1780(9) 0.3770(6)
O3 O 0.0949(6) 0.2282(6) 0.3903(5)
C4 C 0.1901(8) 0.0545(7) 0.2620(6)
O4 O 0.1390(6) 0.0268(6) 0.2121(4)
C5 C 0.3308(7) 0.2037(7) 0.3129(5)
O5 O 0.3671(6) 0.2621(5) 0.2908(4)
C6 C 0.4698(7) 0.0412(6) 0.2438(5)
C7 C 0.4934(8) 0.0766(7) 0.1267(5)
C8 C 0.5889(7) 0.0563(6) 0.1514(5)
N1 N 0.6691(6) 0.0538(6) 0.1141(4)
C9 C 0.7727(7) 0.0379(7) 0.1383(5)
C10 C 0.4108(7) -0.1014(6) 0.3140(5)
C11 C 0.4271(8) -0.1545(7) 0.2545(6)
C12 C 0.4198(9) -0.2464(8) 0.2509(7)
C13 C 0.3973(10) -0.2832(8) 0.3055(8)
C14 C 0.3790(9) -0.2336(8) 0.3650(7)
C15 C 0.3850(8) -0.1406(7) 0.3700(6)
C16 C 0.5334(6) 0.0565(7) 0.3803(5)
C17 C 0.5617(7) 0.1464(7) 0.3958(6)
C18 C 0.6461(8) 0.1782(7) 0.4345(6)
C19 C 0.7114(7) 0.1204(8) 0.4600(6)
C20 C 0.6871(8) 0.0316(8) 0.4445(6)
C21 C 0.5973(7) -0.0023(7) 0.4042(6)
C22 C 0.7813(7) -0.0591(7) 0.1449(5)
C23 C 0.8752(8) -0.0903(8) 0.1632(6)
C24 C 0.8829(9) -0.1796(9) 0.1680(7)
C25 C 0.7977(10) -0.2376(9) 0.1537(8)
C26 C 0.7069(9) -0.2085(9) 0.1343(8)
C27 C 0.6989(9) -0.1196(8) 0.1289(6)
C28 C 0.8402(8) 0.0625(7) 0.0833(6)
C29 C 0.9331(9) 0.1111(7) 0.0998(6)
C30 C 0.9930(11) 0.1324(9) 0.0491(9)
C31 C 0.9584(13) 0.101(1) -0.0169(8)
C32 C 0.8697(12) 0.0544(13) -0.0339(8)
C33 C 0.812(1) 0.0333(11) 0.0175(7)
C34 C 0.8005(7) 0.1013(7) 0.2055(6)
C35 C 0.7858(9) 0.1920(8) 0.2073(7)
C36 C 0.8112(10) 0.2500(9) 0.2670(8)
C37 C 0.8451(11) 0.2222(10) 0.3253(7)
C38 C 0.8599(10) 0.1355(10) 0.3236(7)
C39 C 0.8386(8) 0.0766(8) 0.2652(6)
W2 W 0.21375(3) 0.39602(3) 0.160439(24)
P2 P 0.06747(19) 0.48839(18) 0.17954(14)
S3 S 0.05326(20) 0.42789(19) 0.31870(14)
S4 S -0.09577(21) 0.53523(20) 0.27676(15)
C40 C 0.2930(8) 0.5010(8) 0.1276(6)
O6 O 0.3417(6) 0.5575(6) 0.1136(5)
C41 C 0.1518(8) 0.3512(7) 0.0638(6)
O7 O 0.1194(7) 0.3266(6) 0.0093(4)
C42 C 0.3254(8) 0.3183(8) 0.1413(6)
O8 O 0.3887(6) 0.2696(6) 0.1292(5)
C43 C 0.1439(8) 0.2931(7) 0.1966(6)
O9 O 0.1081(6) 0.2338(5) 0.2187(4)
C44 C 0.2861(8) 0.4448(7) 0.2522(6)
O10 O 0.3285(6) 0.4755(6) 0.3038(4)
C45 C 0.0109(6) 0.4849(6) 0.2595(5)
C46 C -0.0347(7) 0.4477(7) 0.3735(5)
C47 C -0.1079(7) 0.5019(6) 0.3552(5)
N2 N -0.1819(6) 0.5301(5) 0.3943(4)
C48 C -0.2639(7) 0.5863(7) 0.3744(5)
C49 C -0.0482(7) 0.4590(6) 0.1222(5)
C50 C -0.0798(8) 0.3690(7) 0.1068(6)
C51 C -0.1725(8) 0.3420(7) 0.0669(5)
C52 C -0.2288(8) 0.4034(8) 0.0426(6)
C53 C -0.1983(8) 0.4915(8) 0.0578(6)
C54 C -0.1073(7) 0.5209(7) 0.0988(5)
C55 C 0.0972(7) 0.6078(7) 0.1808(5)
C56 C 0.1169(8) 0.6649(8) 0.2405(6)
C57 C 0.1503(8) 0.7548(7) 0.2393(6)
C58 C 0.1653(8) 0.7815(8) 0.1775(7)
C59 C 0.1471(8) 0.7244(7) 0.1199(6)
C60 C 0.1131(8) 0.6376(7) 0.1205(6)
C61 C -0.2170(8) 0.6818(7) 0.3699(5)
C62 C -0.2778(9) 0.7455(8) 0.3474(7)
C63 C -0.2348(11) 0.8290(9) 0.3442(8)
C64 C -0.1365(13) 0.8553(9) 0.3684(10)
C65 C -0.0788(11) 0.7972(9) 0.3927(9)
C66 C -0.1167(9) 0.7096(8) 0.3941(7)
C67 C -0.3329(8) 0.5969(7) 0.4343(5)
C68 C -0.4359(8) 0.5943(8) 0.4209(6)
C69 C -0.4935(10) 0.6106(8) 0.4766(7)
C70 C -0.4550(11) 0.6201(8) 0.5401(7)
C71 C -0.3503(11) 0.6208(8) 0.5526(6)
C72 C -0.2885(9) 0.6109(8) 0.4999(6)
C73 C -0.3207(7) 0.5364(8) 0.3082(6)
C74 C -0.3596(8) 0.4507(9) 0.3087(7)
C75 C -0.4109(11) 0.4007(13) 0.2527(8)
C76 C -0.4165(11) 0.4297(14) 0.1948(9)
C77 C -0.3846(10) 0.5208(14) 0.1906(7)
C78 C -0.3317(8) 0.5718(10) 0.2477(6)
B1 B 0.159(1) 0.6145(11) 0.4690(8)
F1 F 0.2397(7) 0.6227(7) 0.5118(7)
F2 F 0.1101(9) 0.5485(9) 0.4805(5)
F3 F 0.1186(10) 0.6887(10) 0.4917(8)
F4 F 0.1668(12) 0.6140(9) 0.4089(5)
B2 B 0.4176(13) 0.8365(13) 0.0382(9)
F5 F 0.3522(7) 0.8136(8) -0.0133(6)
F6 F 0.4794(12) 0.8905(10) 0.0195(5)
F7 F 0.4499(12) 0.7654(10) 0.050(1)
F8 F 0.3966(15) 0.8667(10) 0.0934(6)
C79 C 0.5112(16) 0.5418(12) 0.0019(12)
C80 C 0.5599(17) 0.5966(16) 0.0013(13)
C81 C 0.615(3) 0.648(3) 0.0114(22)
H1 H 0.47949 0.09888 0.07880
H2 H 0.65574 0.06126 0.06391
H3 H 0.44380 -0.12387 0.21301
H4 H 0.43333 -0.29065 0.20948
H5 H 0.38672 -0.35115 0.30751
H6 H 0.35283 -0.26127 0.40904
H7 H 0.37784 -0.09869 0.41684
H8 H 0.51356 0.19128 0.38011
H9 H 0.66290 0.24485 0.44611
H10 H 0.77769 0.14355 0.48911
H11 H 0.73405 -0.01065 0.46554
H12 H 0.58178 -0.07065 0.39238
H13 H 0.94054 -0.04552 0.17290
H14 H 0.95066 -0.20339 0.18112
H15 H 0.80957 -0.30552 0.16018
H16 H 0.64457 -0.25676 0.12354
H17 H 0.63597 -0.09872 0.10906
H18 H 0.95720 0.13389 0.15334
H19 H 1.06896 0.16600 0.06017
H20 H 0.99933 0.12923 -0.05052
H21 H 0.85831 0.04542 -0.08643
H22 H 0.74624 -0.01633 0.00352
H23 H 0.75681 0.21527 0.16317
H24 H 0.79971 0.31876 0.26975
H25 H 0.85961 0.26569 0.36822
H26 H 0.88844 0.11554 0.36795
H27 H 0.85381 0.00716 0.26375
H28 H -0.03545 0.42163 0.41839
H29 H -0.18157 0.51270 0.44144
H30 H -0.03536 0.32306 0.12578
H31 H -0.18822 0.27531 0.05602
H32 H -0.29700 0.38166 0.01604
H33 H -0.24390 0.53773 0.04379
H34 H -0.08232 0.58663 0.10916
H35 H 0.10583 0.64139 0.28728
H36 H 0.16142 0.80026 0.28310
H37 H 0.19212 0.84492 0.17630
H38 H 0.15579 0.75023 0.07591
H39 H 0.10178 0.59243 0.07385
H40 H -0.35641 0.72302 0.33002
H41 H -0.27977 0.86883 0.32234
H42 H -0.11160 0.91935 0.36344
H43 H -0.00498 0.82057 0.41183
H44 H -0.07368 0.66024 0.41159
H45 H -0.47156 0.58068 0.37106
H46 H -0.59173 0.61679 0.47523
H47 H -0.49541 0.63021 0.57896
H48 H -0.32406 0.63028 0.60336
H49 H -0.20930 0.61254 0.50847
H50 H -0.35037 0.42498 0.35365
H51 H -0.43861 0.33301 0.25092
H52 H -0.44227 0.39661 0.14680
H53 H -0.40273 0.55516 0.15161
H54 H -0.29731 0.63555 0.24502
H55 H 0.48747 0.55976 0.04503
H56 H 0.46231 0.55236 -0.03279
H57 H 0.50703 0.63403 -0.00622
H58 H 0.58363 0.57374 -0.04090
H59 H 0.61327 0.68112 -0.02531
H60 H 0.60260 0.68548 0.05180
H61 H 0.67920 0.62518 0.01713
C79A C 0.4888(16) 0.4582(12) -0.0019(12)
C80A C 0.4401(17) 0.4034(16) -0.0013(13)
C81A C 0.385(3) 0.352(3) -0.0114(22)
H59A H 0.38673 0.31888 0.02531
H60A H 0.39740 0.31452 -0.05180
H61A H 0.32080 0.37482 -0.01713
H57A H 0.49297 0.36597 0.00622
H58A H 0.41637 0.42626 0.04090
H55A H 0.51253 0.44024 -0.04503
H56A H 0.53769 0.44764 0.03279
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
W1 P1 2.497 1_555 1_555
P1 C6 1.844 1_555 1_555
S1 C6 1.635 1_555 1_555
S2 C6 1.689 1_555 1_555
C1 W1 2.054 1_555 1_555
O1 C1 1.142 1_555 1_555
C2 W1 2.027 1_555 1_555
O2 C2 1.143 1_555 1_555
C3 W1 2.009 1_555 1_555
O3 C3 1.153 1_555 1_555
C4 W1 1.979 1_555 1_555
O4 C4 1.169 1_555 1_555
C5 W1 2.008 1_555 1_555
O5 C5 1.146 1_555 1_555
C7 S1 1.673 1_555 1_555
C8 S2 1.707 1_555 1_555
N1 C8 1.346 1_555 1_555
C9 N1 1.469 1_555 1_555
C10 P1 1.824 1_555 1_555
C11 C10 1.378 1_555 1_555
C12 C11 1.389 1_555 1_555
C13 C12 1.343 1_555 1_555
C14 C13 1.361 1_555 1_555
C15 C10 1.399 1_555 1_555
C16 P1 1.829 1_555 1_555
C17 C16 1.381 1_555 1_555
C18 C17 1.331 1_555 1_555
C19 C18 1.397 1_555 1_555
C20 C19 1.356 1_555 1_555
C21 C16 1.383 1_555 1_555
C22 C9 1.515 1_555 1_555
C23 C22 1.404 1_555 1_555
C24 C23 1.389 1_555 1_555
C25 C24 1.373 1_555 1_555
C26 C25 1.359 1_555 1_555
C27 C22 1.369 1_555 1_555
C28 C9 1.544 1_555 1_555
C29 C28 1.386 1_555 1_555
C30 C29 1.398 1_555 1_555
C31 C30 1.368 1_555 1_555
C32 C31 1.327 1_555 1_555
C33 C28 1.341 1_555 1_555
C34 C9 1.540 1_555 1_555
C35 C34 1.405 1_555 1_555
C36 C35 1.382 1_555 1_555
C37 C36 1.352 1_555 1_555
C38 C37 1.345 1_555 1_555
C39 C34 1.373 1_555 1_555
W2 P2 2.493 1_555 1_555
P2 C45 1.825 1_555 1_555
S3 C45 1.654 1_555 1_555
S4 C45 1.689 1_555 1_555
C40 W2 2.072 1_555 1_555
O6 C40 1.124 1_555 1_555
C41 W2 2.041 1_555 1_555
O7 C41 1.139 1_555 1_555
C42 W2 1.983 1_555 1_555
O8 C42 1.174 1_555 1_555
C43 W2 2.023 1_555 1_555
O9 C43 1.154 1_555 1_555
C44 W2 2.018 1_555 1_555
O10 C44 1.154 1_555 1_555
C46 S3 1.675 1_555 1_555
C47 S4 1.734 1_555 1_555
N2 C47 1.356 1_555 1_555
C48 N2 1.494 1_555 1_555
C49 P2 1.831 1_555 1_555
C50 C49 1.391 1_555 1_555
C51 C50 1.415 1_555 1_555
C52 C51 1.356 1_555 1_555
C53 C52 1.360 1_555 1_555
C54 C49 1.376 1_555 1_555
C55 P2 1.834 1_555 1_555
C56 C55 1.367 1_555 1_555
C57 C56 1.417 1_555 1_555
C58 C57 1.381 1_555 1_555
C59 C58 1.333 1_555 1_555
C60 C55 1.376 1_555 1_555
C61 C48 1.563 1_555 1_555
C62 C61 1.404 1_555 1_555
C63 C62 1.373 1_555 1_555
C64 C63 1.368 1_555 1_555
C65 C64 1.328 1_555 1_555
C66 C61 1.396 1_555 1_555
C67 C48 1.560 1_555 1_555
C68 C67 1.369 1_555 1_555
C69 C68 1.401 1_555 1_555
C70 C69 1.315 1_555 1_555
C71 C70 1.391 1_555 1_555
C72 C67 1.376 1_555 1_555
C73 C48 1.540 1_555 1_555
C74 C73 1.375 1_555 1_555
C75 C74 1.364 1_555 1_555
C76 C75 1.297 1_555 1_555
C77 C76 1.442 1_555 1_555
C78 C73 1.396 1_555 1_555
B1 F1 1.305 1_555 1_555
F2 B1 1.221 1_555 1_555
F3 B1 1.320 1_555 1_555
F4 B1 1.213 1_555 1_555
B2 F5 1.284 1_555 1_555
F6 B2 1.241 1_555 1_555
F7 B2 1.239 1_555 1_555
F8 B2 1.193 1_555 1_555
C79 C80 1.024 1_555 1_555
C80 C81 1.022 1_555 1_555
C81 H59 0.950 1_555 1_555
H1 C7 1.069 1_555 1_555
H2 N1 1.029 1_555 1_555
H3 C11 1.041 1_555 1_555
H4 C12 1.024 1_555 1_555
H5 C13 1.044 1_555 1_555
H6 C14 1.101 1_555 1_555
H7 C15 1.068 1_555 1_555
H8 C17 1.032 1_555 1_555
H9 C18 1.015 1_555 1_555
H10 C19 1.027 1_555 1_555
H11 C20 1.035 1_555 1_555
H12 C21 1.038 1_555 1_555
H13 C23 1.055 1_555 1_555
H14 C24 1.021 1_555 1_555
H15 C25 1.083 1_555 1_555
H16 C26 1.057 1_555 1_555
H17 C27 0.988 1_555 1_555
H18 C29 1.092 1_555 1_555
H19 C30 1.091 1_555 1_555
H20 C31 1.021 1_555 1_555
H21 C32 1.037 1_555 1_555
H22 C33 1.107 1_555 1_555
H23 C35 1.053 1_555 1_555
H24 C36 1.064 1_555 1_555
H25 C37 1.002 1_555 1_555
H26 C38 1.031 1_555 1_555
H27 C39 1.088 1_555 1_555
H28 C46 1.034 1_555 1_555
H29 N2 1.016 1_555 1_555
H30 C50 1.039 1_555 1_555
H31 C51 1.013 1_555 1_555
H32 C52 1.022 1_555 1_555
H33 C53 1.014 1_555 1_555
H34 C54 1.021 1_555 1_555
H35 C56 1.067 1_555 1_555
H36 C57 1.028 1_555 1_555
H37 C58 1.013 1_555 1_555
H38 C59 1.026 1_555 1_555
H39 C60 1.069 1_555 1_555
H40 C62 1.090 1_555 1_555
H41 C63 1.000 1_555 1_555
H42 C64 1.032 1_555 1_555
H43 C65 1.043 1_555 1_555
H44 C66 1.057 1_555 1_555
H45 C68 1.055 1_555 1_555
H46 C69 1.312 1_555 1_555
H47 C70 0.978 1_555 1_555
H48 C71 1.033 1_555 1_555
H49 C72 1.050 1_555 1_555
H50 C74 1.034 1_555 1_555
H51 C75 1.067 1_555 1_555
H52 C76 1.038 1_555 1_555
H53 C77 1.023 1_555 1_555
H54 C78 1.057 1_555 1_555
H55 C79 0.950 1_555 1_555
H56 C79 0.951 1_555 1_555
H57 C80 0.950 1_555 1_555
H58 C80 0.950 1_555 1_555
H60 C81 0.951 1_555 1_555
H61 C81 0.946 1_555 1_555
C79A C79 1.280 1_555 1_555
C80A C79A 1.024 1_555 1_555
C81A C80A 1.022 1_555 1_555
H59A C81A 0.950 1_555 1_555
H60A C81A 0.951 1_555 1_555
H61A C81A 0.946 1_555 1_555
H57A C80A 0.950 1_555 1_555
H58A C80A 0.950 1_555 1_555
H55A C79A 0.950 1_555 1_555
H56A C79A 0.951 1_555 1_555
C7 C8 1.394 1_555 1_555
C14 C15 1.404 1_555 1_555
C20 C21 1.408 1_555 1_555
C26 C27 1.386 1_555 1_555
C32 C33 1.391 1_555 1_555
C38 C39 1.363 1_555 1_555
C46 C47 1.378 1_555 1_555
C53 C54 1.413 1_555 1_555
C59 C60 1.372 1_555 1_555
C65 C66 1.401 1_555 1_555
C71 C72 1.382 1_555 1_555
C77 C78 1.394 1_555 1_555
#END

data_CSD_CIF_XISLES
_audit_creation_date 2014-01-17
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD XISLES
_database_code_depnum_ccdc_archive 'CCDC 949567'
_chemical_formula_sum 'C29 H49.5 Eu1 F9 N8.5 O13 S3'
_chemical_formula_moiety
;
C24 H45 Eu1 F3 N7 O7 S1 2+,2(C1 F3 O3 S1 1-),1.5(C2 H3 N1)
;
_journal_coden_Cambridge 182
_journal_volume 50
_journal_year 2014
_journal_page_first 1582
_journal_name_full 'Chem.Commun. '
loop_
_publ_author_name
"D.Sannasy"
"H.Marques"
"M.Fernandes"
"A.de Sousa"
_chemical_name_systematic
;
(2,2',2''-(10-(2-Hydroxycyclohexyl)-1,4,7,10-tetra-azacyclododecane-1,4,7-triy
l)tris(N-methylacetamide))-(trifluoromethanesulfonato)-europium 
trifluoromethanesulfonate acetonitrile solvate
;
_cell_volume   2202.715
_exptl_crystal_colour 'colorless'
_exptl_crystal_density_diffrn 1.725
_exptl_crystal_description 'plate'
_diffrn_ambient_temperature 173
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.0234
_refine_ls_wR_factor_gt 0.0234
_symmetry_cell_setting triclinic
_symmetry_space_group_name_H-M 'P -1'
_symmetry_Int_Tables_number 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,-z
_cell_length_a 11.8523(2)
_cell_length_b 13.4938(2)
_cell_length_c 15.4748(3)
_cell_angle_alpha 70.580(1)
_cell_angle_beta 70.779(1)
_cell_angle_gamma 81.957(1)
_cell_formula_units_Z 2
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
Eu 1.98
F 0.64
N 0.68
O 0.68
S 1.02
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C 0.3203(2) 0.71978(18) 0.44317(14)
H1 H 0.37880 0.68400 0.47780
H2 H 0.23930 0.70250 0.48880
C2 C 0.3341(2) 0.83776(18) 0.41301(15)
H3 H 0.31600 0.85990 0.47120
H4 H 0.41820 0.85440 0.37470
C3 C 0.1324(2) 0.90615(19) 0.42175(16)
H5 H 0.13260 0.95520 0.45710
H6 H 0.11070 0.83630 0.46940
C4 C 0.0392(2) 0.94422(18) 0.36963(16)
H7 H -0.03980 0.95020 0.41650
H8 H 0.05940 1.01490 0.32290
C5 C -0.0404(2) 0.78014(17) 0.39006(16)
H9 H -0.12600 0.80230 0.40400
H10 H -0.01950 0.76120 0.45060
C6 C -0.02179(18) 0.68414(16) 0.35661(15)
H11 H -0.06940 0.62630 0.40850
H12 H -0.05120 0.70060 0.30030
C7 C 0.13990(19) 0.59261(17) 0.41883(14)
H13 H 0.10250 0.52320 0.44880
H14 H 0.10750 0.63330 0.46490
C8 C 0.27417(18) 0.57616(16) 0.40137(14)
H15 H 0.28970 0.53490 0.46270
H16 H 0.30680 0.53480 0.35580
C9 C 0.46629(18) 0.65594(17) 0.31057(14)
H17 H 0.46470 0.62090 0.26330
C10 C 0.53438(19) 0.75644(17) 0.25179(15)
H18 H 0.54950 0.78870 0.29640
C11 C 0.6529(2) 0.73212(19) 0.18481(16)
H19 H 0.69570 0.79800 0.14580
H20 H 0.63890 0.69980 0.14060
C12 C 0.7287(2) 0.6569(2) 0.2432(2)
H21 H 0.80450 0.63870 0.19900
H22 H 0.74860 0.69200 0.28310
C13 C 0.6627(2) 0.5568(2) 0.30806(19)
H23 H 0.71120 0.51180 0.34870
H24 H 0.65170 0.51710 0.26800
C14 C 0.5405(2) 0.58225(19) 0.37235(16)
H25 H 0.55150 0.61620 0.41660
H26 H 0.49770 0.51640 0.41160
C15 C 0.3012(2) 1.00487(17) 0.30184(16)
H27 H 0.38950 1.00100 0.28580
H28 H 0.26960 1.05090 0.34330
C16 C 0.26706(19) 1.05240(16) 0.21042(15)
C17 C 0.2579(3) 1.2094(2) 0.07951(18)
H29 H 0.28130 1.16200 0.03990
H30 H 0.30920 1.27030 0.04870
H31 H 0.17440 1.23320 0.08620
C18 C -0.0235(2) 0.92583(17) 0.24207(16)
H32 H 0.00350 0.99900 0.21230
H33 H -0.11140 0.92830 0.27100
C19 C 0.00786(18) 0.87166(16) 0.16528(15)
C20 C -0.0356(2) 0.8494(2) 0.03039(18)
H34 H 0.04880 0.86100 -0.00670
H35 H -0.08580 0.88700 -0.01040
H36 H -0.05030 0.77400 0.05290
C21 C 0.12049(18) 0.57677(17) 0.27272(15)
H37 H 0.06410 0.59900 0.23420
H38 H 0.10080 0.50470 0.31660
C22 C 0.24654(19) 0.57585(16) 0.20640(14)
C23 C 0.3996(3) 0.4850(2) 0.1093(2)
H39 H 0.41550 0.55110 0.05640
H40 H 0.40080 0.42730 0.08370
H41 H 0.46120 0.47110 0.14180
C24 C 0.3673(3) 0.8157(2) -0.0954(2)
Eu1 Eu 0.250166(8) 0.808187(7) 0.226308(6)
F1 F 0.3763(4) 0.8533(2) -0.18623(16)
F2 F 0.27371(19) 0.75549(18) -0.05064(19)
F3 F 0.46211(18) 0.75400(15) -0.08726(16)
N1 N 0.33768(15) 0.67706(13) 0.36192(12)
N2 N 0.25442(17) 0.89820(14) 0.35540(12)
N3 N 0.03267(16) 0.87053(14) 0.31798(13)
N4 N 0.10578(15) 0.64860(13) 0.32999(12)
N5 N 0.27108(18) 1.15439(14) 0.17344(13)
H42 H 0.28230 1.19130 0.20710
N6 N -0.06444(17) 0.88809(15) 0.11279(15)
H43 H -0.13240 0.92360 0.12790
N7 N 0.28270(19) 0.49320(15) 0.17756(14)
H44 H 0.23460 0.44030 0.20030
O1 O 0.45881(14) 0.82693(13) 0.20056(11)
O2 O 0.24232(14) 0.99396(12) 0.17101(10)
O3 O 0.10176(13) 0.81692(11) 0.15101(10)
O4 O 0.31014(13) 0.65364(11) 0.17951(10)
O5 O 0.35325(14) 0.86401(12) 0.05364(10)
O6 O 0.24552(17) 0.97656(15) -0.05281(14)
O7 O 0.46179(16) 0.97823(13) -0.10013(13)
S1 S 0.35501(4) 0.92103(4) -0.04331(3)
H45 H 0.494(3) 0.877(3) 0.166(2)
C25 C -0.1101(3) 0.2632(3) 0.2652(2)
F4 F -0.0623(2) 0.20959(19) 0.20285(16)
F5 F -0.1945(2) 0.2043(2) 0.33666(17)
F6 F -0.1623(2) 0.3478(2) 0.22108(18)
O8 O 0.08473(17) 0.35460(14) 0.22249(12)
O9 O 0.04490(19) 0.19064(15) 0.35449(14)
O10 O -0.06539(19) 0.35092(17) 0.37395(14)
S2 S 0.00130(5) 0.29338(5) 0.30908(4)
C26 C 0.4483(3) 0.2947(3) 0.3771(3)
F7 F 0.4782(2) 0.3897(2) 0.3157(2)
F8 F 0.5350(2) 0.2272(3) 0.3511(3)
F9 F 0.4456(3) 0.2951(3) 0.4637(2)
O11 O 0.22629(18) 0.34001(14) 0.40927(14)
O12 O 0.32876(17) 0.26347(14) 0.28194(12)
O13 O 0.2864(2) 0.15486(15) 0.44809(14)
S3 S 0.30563(5) 0.25856(5) 0.38039(4)
C27 C 0.8169(7) 0.4871(4) 0.0209(4)
C28 C 0.9138(7) 0.4294(5) -0.0302(5)
H46 H 0.89400 0.35530 -0.00870
H47 H 0.98760 0.43520 -0.01700
H48 H 0.92520 0.45890 -0.09950
N8 N 0.7349(7) 0.5309(5) 0.0606(4)
C29 C 0.3643(6) 0.0512(5) 0.6409(5)
C30 C 0.4284(8) -0.0072(6) 0.5719(7)
H49 H 0.46340 0.04280 0.50850
H50 H 0.37230 -0.05080 0.56750
H51 H 0.49210 -0.05220 0.59420
N9 N 0.3213(5) 0.0915(5) 0.6911(5)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
C1 H1 0.990 1_555 1_555
H2 C1 0.991 1_555 1_555
C2 C1 1.519 1_555 1_555
H3 C2 0.990 1_555 1_555
H4 C2 0.990 1_555 1_555
C3 H5 0.990 1_555 1_555
H6 C3 0.989 1_555 1_555
C4 C3 1.512 1_555 1_555
H7 C4 0.990 1_555 1_555
H8 C4 0.991 1_555 1_555
C5 H9 0.990 1_555 1_555
H10 C5 0.990 1_555 1_555
C6 C5 1.512 1_555 1_555
H11 C6 0.990 1_555 1_555
H12 C6 0.990 1_555 1_555
C7 H13 0.990 1_555 1_555
H14 C7 0.989 1_555 1_555
C8 C7 1.521 1_555 1_555
H15 C8 0.990 1_555 1_555
H16 C8 0.990 1_555 1_555
C9 H17 1.000 1_555 1_555
C10 C9 1.523 1_555 1_555
H18 C10 1.001 1_555 1_555
C11 C10 1.515 1_555 1_555
H19 C11 0.990 1_555 1_555
H20 C11 0.990 1_555 1_555
C12 C11 1.524 1_555 1_555
H21 C12 0.990 1_555 1_555
H22 C12 0.991 1_555 1_555
C13 C12 1.523 1_555 1_555
H23 C13 0.990 1_555 1_555
H24 C13 0.991 1_555 1_555
C14 C9 1.534 1_555 1_555
H25 C14 0.990 1_555 1_555
H26 C14 0.990 1_555 1_555
C15 H27 0.991 1_555 1_555
H28 C15 0.990 1_555 1_555
C16 C15 1.509 1_555 1_555
C17 H29 0.980 1_555 1_555
H30 C17 0.980 1_555 1_555
H31 C17 0.979 1_555 1_555
C18 H32 0.989 1_555 1_555
H33 C18 0.990 1_555 1_555
C19 C18 1.515 1_555 1_555
C20 H34 0.980 1_555 1_555
H35 C20 0.980 1_555 1_555
H36 C20 0.980 1_555 1_555
C21 H37 0.990 1_555 1_555
H38 C21 0.991 1_555 1_555
C22 C21 1.510 1_555 1_555
C23 H39 0.980 1_555 1_555
H40 C23 0.981 1_555 1_555
H41 C23 0.981 1_555 1_555
C24 F1 1.299 1_555 1_555
Eu1 N1 2.657 1_555 1_555
F2 C24 1.320 1_555 1_555
F3 C24 1.317 1_555 1_555
N1 C1 1.495 1_555 1_555
N2 C2 1.486 1_555 1_555
N3 C4 1.491 1_555 1_555
N4 C6 1.485 1_555 1_555
N5 C16 1.304 1_555 1_555
H42 N5 0.880 1_555 1_555
N6 C19 1.315 1_555 1_555
H43 N6 0.881 1_555 1_555
N7 C22 1.303 1_555 1_555
H44 N7 0.879 1_555 1_555
O1 C10 1.436 1_555 1_555
O2 C16 1.258 1_555 1_555
O3 C19 1.245 1_555 1_555
O4 C22 1.252 1_555 1_555
O5 Eu1 2.443 1_555 1_555
O6 S1 1.431 1_555 1_555
O7 S1 1.435 1_555 1_555
S1 C24 1.821 1_555 1_555
H45 O1 0.780 1_555 1_555
C25 F4 1.328 1_555 1_555
F5 C25 1.328 1_555 1_555
F6 C25 1.309 1_555 1_555
O8 S2 1.441 1_555 1_555
O9 S2 1.440 1_555 1_555
O10 S2 1.435 1_555 1_555
S2 C25 1.815 1_555 1_555
C26 F7 1.329 1_555 1_555
F8 C26 1.326 1_555 1_555
F9 C26 1.332 1_555 1_555
O11 S3 1.433 1_555 1_555
O12 S3 1.437 1_555 1_555
O13 S3 1.437 1_555 1_555
S3 C26 1.805 1_555 1_555
C27 C28 1.453 1_555 1_555
C28 H46 0.979 1_555 1_555
H47 C28 0.980 1_555 1_555
H48 C28 0.981 1_555 1_555
N8 C27 1.166 1_555 1_555
C29 C30 1.482 1_555 1_555
C30 H49 0.980 1_555 1_555
H50 C30 0.979 1_555 1_555
H51 C30 0.981 1_555 1_555
N9 C29 1.050 1_555 1_555
C3 N2 1.486 1_555 1_555
C5 N3 1.496 1_555 1_555
C7 N4 1.488 1_555 1_555
C8 N1 1.491 1_555 1_555
C9 N1 1.506 1_555 1_555
C13 C14 1.531 1_555 1_555
C15 N2 1.481 1_555 1_555
C17 N5 1.445 1_555 1_555
C18 N3 1.474 1_555 1_555
C20 N6 1.456 1_555 1_555
C21 N4 1.476 1_555 1_555
C23 N7 1.456 1_555 1_555
Eu1 N2 2.677 1_555 1_555
Eu1 N3 2.673 1_555 1_555
Eu1 N4 2.658 1_555 1_555
Eu1 O1 2.408 1_555 1_555
Eu1 O2 2.363 1_555 1_555
Eu1 O3 2.380 1_555 1_555
Eu1 O4 2.373 1_555 1_555
O5 S1 1.435 1_555 1_555
#END

data_CSD_CIF_XISPIY
_audit_creation_date 2002-06-28
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD XISPIY
_chemical_formula_sum 'C6 H20 B1 Cl1 N2 O2'
_chemical_formula_moiety
;
C6 H18 B1 N2 O1 1+,Cl1 1-,H2 O1
;
_journal_coden_Cambridge 1295
_journal_volume 4
_journal_year 2001
_journal_page_first 336
_journal_name_full 'Inorg.Chem.Commun. '
loop_
_publ_author_name
"B.F.Spielvogel"
"G.Rana"
"K.Vyakaranam"
"A.T.McPhail"
"F.U.Ahmed"
"N.S.Hosmane"
_chemical_name_systematic
;
Ethyl trimethylamine-borano-formamide perchlorate monohydrate
;
_chemical_melting_point 343.15
_cell_volume   1161.858
_exptl_crystal_colour 'colorless'
_exptl_crystal_density_diffrn 1.135
_exptl_special_details
;
Melting point range 343.15-344.15K

;
_exptl_crystal_description 'needles'
_exptl_crystal_preparation 'dichloromethane/diethyl ether'
_diffrn_ambient_temperature 293
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.049
_refine_ls_wR_factor_gt 0.049
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'C 2'
_symmetry_Int_Tables_number 5
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y,-z
3 1/2+x,1/2+y,z
4 1/2-x,1/2+y,-z
_cell_length_a 5.504(2)
_cell_length_b 16.189(6)
_cell_length_c 13.040(5)
_cell_angle_alpha 90
_cell_angle_beta 90.59(1)
_cell_angle_gamma 90
_cell_formula_units_Z 4
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
B 0.83
Cl 0.99
N 0.68
O 0.68
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C 0.4552(8) -0.2853(3) -0.2490(3)
B1 B 0.6036(9) -0.2202(3) -0.1797(4)
N1 N 0.4232(7) -0.1606(2) -0.1170(3)
C2 C 0.2559(9) -0.1150(3) -0.1860(5)
C3 C 0.5735(10) -0.0997(3) -0.0599(5)
C4 C 0.2778(11) -0.2073(4) -0.0411(4)
O1 O 0.3884(7) -0.2700(2) -0.3445(2)
N2 N 0.4021(8) -0.3586(2) -0.2172(3)
C5 C 0.2698(11) -0.4224(3) -0.2771(4)
C6 C 0.0032(11) -0.4080(4) -0.2727(5)
O2 O 0.9925(8) -0.3694(3) 0.0737(3)
Cl1 Cl 0.50000 -0.4442(7) 0.00000
H1 H 0.71400 -0.18100 -0.23100
H2 H 0.71600 -0.25400 -0.12400
H3 H 0.14100 -0.07800 -0.14800
H4 H 0.15900 -0.16100 -0.22800
H5 H 0.36300 -0.08200 -0.23700
H6? H 0.45900 -0.06300 -0.02100
H7 H 0.67100 -0.06900 -0.11500
H8 H 0.68600 -0.13400 -0.01300
H9 H 0.16400 -0.17100 -0.00100
H10 H 0.40200 -0.23800 0.00700
H11 H 0.18000 -0.25200 -0.08400
H12 H 0.42500 -0.21500 -0.37600
H13 H 0.44600 -0.37500 -0.14600
H14 H 0.30500 -0.48100 -0.24700
H15 H 0.32300 -0.42000 -0.35400
H16 H -0.09400 -0.45300 -0.31700
H17 H -0.02800 -0.34800 -0.30300
H18 H -0.04600 -0.40900 -0.19600
H19 H 0.83300 -0.39300 0.05100
H20 H 1.14400 -0.39200 0.05200
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
C1 B1 1.606 1_555 1_555
B1 N1 1.613 1_555 1_555
N1 C2 1.478 1_555 1_555
C2 H3 1.005 1_555 1_555
C3 N1 1.483 1_555 1_555
C4 N1 1.486 1_555 1_555
O1 C1 1.318 1_555 1_555
N2 C1 1.292 1_555 1_555
C5 N2 1.482 1_555 1_555
C6 C5 1.487 1_555 1_555
O2 H19 0.999 1_555 1_555
H1 B1 1.108 1_555 1_555
H2 B1 1.096 1_555 1_555
H4 C2 1.064 1_555 1_555
H5 C2 1.041 1_555 1_555
H7 C3 1.029 1_555 1_555
H8 C3 1.029 1_555 1_555
H9 C4 1.009 1_555 1_555
H10 C4 1.048 1_555 1_555
H11 C4 1.058 1_555 1_555
H12 O1 1.002 1_555 1_555
H13 N2 0.993 1_555 1_555
H14 C5 1.044 1_555 1_555
H15 C5 1.048 1_555 1_555
H16 C6 1.070 1_555 1_555
H17 C6 1.062 1_555 1_555
H18 C6 1.039 1_555 1_555
H20 O2 0.956 1_555 1_555
#END

data_CSD_CIF_XOBMEI
_audit_creation_date 2014-01-23
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD XOBMEI
_database_code_depnum_ccdc_archive 'CCDC 952350'
_chemical_formula_sum 'C39.25 H21.25 Cl0.75 F15 Ge2'
_chemical_formula_moiety
;
C39 H21 F15 Ge2,0.25(C1 H1 Cl3)
;
_journal_coden_Cambridge 579
_journal_volume 32
_journal_year 2013
_journal_page_first 6500
_journal_name_full 'Organometallics '
loop_
_publ_author_name
"K.V.Zaitsev"
"A.A.Kapranov"
"A.V.Churakov"
"O.Kh Poleshchuk"
"Y.F.Oprunenko"
"B.N.Tarasevich"
"G.S.Zaitseva"
"S.S.Karlov"
_chemical_name_systematic
;
tris(4-methylphenyl)-tris(pentafluorophenyl)-di-germanium chloroform solvate
;
_cell_volume   1956.647
_exptl_crystal_colour 'colorless'
_exptl_crystal_density_diffrn 1.612
_exptl_crystal_description 'block'
_diffrn_ambient_temperature 150
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.0484
_refine_ls_wR_factor_gt 0.0484
_symmetry_cell_setting hexagonal
_symmetry_space_group_name_H-M 'P -3'
_symmetry_Int_Tables_number 147
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -y,x-y,z
3 -x+y,-x,z
4 -x,-y,-z
5 y,-x+y,-z
6 x-y,x,-z
_cell_length_a 16.5688(15)
_cell_length_b 16.5688(15)
_cell_length_c 8.2300(15)
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_formula_units_Z 2
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
Cl 0.99
F 0.64
Ge 1.17
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Ge1 Ge 0.66670 0.33330 0.87660(8)
Ge2 Ge 0.66670 0.33330 0.57707(8)
F1 F 0.61376(17) 0.45958(17) 1.1092(3)
F2 F 0.44878(19) 0.44699(18) 1.1512(3)
F3 F 0.29357(19) 0.3064(2) 1.0095(4)
F4 F 0.30512(18) 0.17270(19) 0.8390(4)
F5 F 0.47135(17) 0.18215(16) 0.8016(3)
C1 C 0.5484(3) 0.3205(3) 0.9518(5)
C2 C 0.5391(3) 0.3866(3) 1.0410(5)
C3 C 0.4541(3) 0.3819(3) 1.0636(5)
C4 C 0.3764(3) 0.3112(3) 0.9940(6)
C5 C 0.3817(3) 0.2417(3) 0.9067(5)
C6 C 0.4675(3) 0.2493(3) 0.8895(5)
C7 C 0.5475(3) 0.3186(3) 0.5100(5)
C8 C 0.5177(3) 0.3795(3) 0.5626(6)
H1 H 0.55920 0.43360 0.62250
C9 C 0.4286(4) 0.3623(4) 0.5287(6)
H2 H 0.40960 0.40470 0.56550
C10 C 0.3667(3) 0.2836(3) 0.4412(6)
C11 C 0.3970(3) 0.2254(3) 0.3830(6)
H3 H 0.35640 0.17340 0.31780
C12 C 0.4861(3) 0.2413(3) 0.4180(5)
H4 H 0.50510 0.19940 0.37910
C13 C 0.2683(4) 0.2638(5) 0.4084(8)
H5 H 0.26860 0.32270 0.39560
H6 H 0.22790 0.22880 0.49970
H7 H 0.24480 0.22690 0.30860
Cl1 Cl 0.0969(6) 0.0960(6) 0.7648(11)
C14 C 0.00000 0.00000 0.685(9)
H8 H 0.00000 0.00000 0.56370
F1A F 0.54042(17) 0.15418(17) 1.1092(3)
F2A F 0.55301(19) 0.00179(18) 1.1512(3)
F3A F 0.69360(19) -0.01283(20) 1.0095(4)
F4A F 0.82730(18) 0.13242(19) 0.8390(4)
F5A F 0.81785(17) 0.28920(16) 0.8016(3)
C1A C 0.6795(3) 0.2279(3) 0.9518(5)
C2A C 0.6134(3) 0.1525(3) 1.0410(5)
C3A C 0.6181(3) 0.0722(3) 1.0636(5)
C4A C 0.6888(3) 0.0652(3) 0.9940(6)
C5A C 0.7583(3) 0.1400(3) 0.9067(5)
C6A C 0.7507(3) 0.2182(3) 0.8895(5)
C7A C 0.6814(3) 0.2289(3) 0.5100(5)
C8A C 0.6205(3) 0.1382(3) 0.5626(6)
H1A H 0.56640 0.12560 0.62250
C9A C 0.6377(4) 0.0663(4) 0.5287(6)
H2A H 0.59530 0.00490 0.56550
C10A C 0.7164(3) 0.0831(3) 0.4412(6)
C11A C 0.7746(3) 0.1716(3) 0.3830(6)
H3A H 0.82660 0.18300 0.31780
C12A C 0.7587(3) 0.2448(3) 0.4180(5)
H4A H 0.80060 0.30570 0.37910
C13A C 0.7362(4) 0.0045(5) 0.4084(8)
H5A H 0.67730 -0.05410 0.39560
H6A H 0.77120 -0.00090 0.49970
H7A H 0.77310 0.01790 0.30860
F1B F 0.84582(17) 0.38624(17) 1.1092(3)
F2B F 0.99821(19) 0.55122(18) 1.1512(3)
F3B F 1.01283(19) 0.70643(20) 1.0095(4)
F4B F 0.86758(18) 0.69488(19) 0.8390(4)
F5B F 0.71080(17) 0.52865(16) 0.8016(3)
C1B C 0.7721(3) 0.4516(3) 0.9518(5)
C2B C 0.8475(3) 0.4609(3) 1.0410(5)
C3B C 0.9278(3) 0.5459(3) 1.0636(5)
C4B C 0.9348(3) 0.6236(3) 0.9940(6)
C5B C 0.8600(3) 0.6183(3) 0.9067(5)
C6B C 0.7818(3) 0.5325(3) 0.8895(5)
C7B C 0.7711(3) 0.4525(3) 0.5100(5)
C8B C 0.8618(3) 0.4823(3) 0.5626(6)
H1B H 0.87440 0.44080 0.62250
C9B C 0.9337(4) 0.5714(4) 0.5287(6)
H2B H 0.99510 0.59040 0.56550
C10B C 0.9169(3) 0.6333(3) 0.4412(6)
C11B C 0.8284(3) 0.6030(3) 0.3830(6)
H3B H 0.81700 0.64360 0.31780
C12B C 0.7552(3) 0.5139(3) 0.4180(5)
H4B H 0.69430 0.49490 0.37910
C13B C 0.9955(4) 0.7317(5) 0.4084(8)
H5B H 1.05410 0.73140 0.39560
H6B H 1.00090 0.77210 0.49970
H7B H 0.98210 0.75520 0.30860
Cl1A Cl -0.0960(6) 0.0009(6) 0.7648(11)
Cl1B Cl -0.0009(6) -0.0969(6) 0.7648(11)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Ge1 Ge2 2.465 1_555 1_555
Ge2 C7 1.945 1_555 1_555
F1 C2 1.346 1_555 1_555
F2 C3 1.336 1_555 1_555
F3 C4 1.340 1_555 1_555
F4 C5 1.333 1_555 1_555
F5 C6 1.355 1_555 1_555
C1 Ge1 1.963 1_555 1_555
C2 C1 1.390 1_555 1_555
C3 C2 1.384 1_555 1_555
C4 C3 1.360 1_555 1_555
C5 C4 1.397 1_555 1_555
C6 C1 1.367 1_555 1_555
C7 C8 1.396 1_555 1_555
C8 H1 0.950 1_555 1_555
C9 C8 1.385 1_555 1_555
H2 C9 0.952 1_555 1_555
C10 C9 1.390 1_555 1_555
C11 C10 1.377 1_555 1_555
H3 C11 0.950 1_555 1_555
C12 C7 1.395 1_555 1_555
H4 C12 0.950 1_555 1_555
C13 C10 1.518 1_555 1_555
H5 C13 0.979 1_555 1_555
H6 C13 0.980 1_555 1_555
H7 C13 0.981 1_555 1_555
Cl1 C14 1.728 1_555 1_555
C14 H8 0.998 1_555 1_555
F1A C2A 1.346 1_555 1_555
F2A C3A 1.336 1_555 1_555
F3A C4A 1.340 1_555 1_555
F4A C5A 1.333 1_555 1_555
F5A C6A 1.355 1_555 1_555
C1A Ge1 1.962 1_555 1_555
C2A C1A 1.390 1_555 1_555
C3A C2A 1.384 1_555 1_555
C4A C3A 1.360 1_555 1_555
C5A C4A 1.397 1_555 1_555
C6A C1A 1.367 1_555 1_555
C7A Ge2 1.944 1_555 1_555
C8A C7A 1.396 1_555 1_555
H1A C8A 0.950 1_555 1_555
C9A C8A 1.385 1_555 1_555
H2A C9A 0.952 1_555 1_555
C10A C9A 1.390 1_555 1_555
C11A C10A 1.377 1_555 1_555
H3A C11A 0.950 1_555 1_555
C12A C7A 1.395 1_555 1_555
H4A C12A 0.950 1_555 1_555
C13A C10A 1.518 1_555 1_555
H5A C13A 0.979 1_555 1_555
H6A C13A 0.980 1_555 1_555
H7A C13A 0.981 1_555 1_555
F1B C2B 1.346 1_555 1_555
F2B C3B 1.336 1_555 1_555
F3B C4B 1.340 1_555 1_555
F4B C5B 1.333 1_555 1_555
F5B C6B 1.355 1_555 1_555
C1B Ge1 1.963 1_555 1_555
C2B C1B 1.390 1_555 1_555
C3B C2B 1.384 1_555 1_555
C4B C3B 1.360 1_555 1_555
C5B C4B 1.397 1_555 1_555
C6B C1B 1.367 1_555 1_555
C7B Ge2 1.945 1_555 1_555
C8B C7B 1.396 1_555 1_555
H1B C8B 0.950 1_555 1_555
C9B C8B 1.385 1_555 1_555
H2B C9B 0.952 1_555 1_555
C10B C9B 1.390 1_555 1_555
C11B C10B 1.377 1_555 1_555
H3B C11B 0.950 1_555 1_555
C12B C7B 1.395 1_555 1_555
H4B C12B 0.950 1_555 1_555
C13B C10B 1.518 1_555 1_555
H5B C13B 0.979 1_555 1_555
H6B C13B 0.980 1_555 1_555
H7B C13B 0.981 1_555 1_555
Cl1A C14 1.728 1_555 1_555
Cl1B C14 1.728 1_555 1_555
C5 C6 1.370 1_555 1_555
C11 C12 1.394 1_555 1_555
C5A C6A 1.370 1_555 1_555
C11A C12A 1.394 1_555 1_555
C5B C6B 1.370 1_555 1_555
C11B C12B 1.394 1_555 1_555
#END

data_CSD_CIF_XOFHIL
_audit_creation_date 2014-06-25
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD XOFHIL
_database_code_depnum_ccdc_archive 'CCDC 1002263'
_chemical_formula_sum 'C54 H60.5 F3 Ir2 N7 O3.75 S1'
_chemical_formula_moiety
;
C50 H54 Ir2 N7 1+,C1 F3 O3 S1 1-,0.25(C4 H10 O1),0.5(C4 H8 O1)
;
_journal_coden_Cambridge 182
_journal_volume 50
_journal_year 2014
_journal_page_first 8735
_journal_name_full 'Chem.Commun. '
loop_
_publ_author_name
"F.Angersbach-Bludau"
"C.Schulz"
"Julia Schoffel"
"P.Burger"
_chemical_name_systematic
;
(μ-nitrido)-bis(1,1'-(pyridine-2,6-diyl)bis(N-(2,6-dimethylphenyl)ethanimine)
)-di-iridium trifluoromethanesulfonate diethyl ether tetrahydrofuran solvate
;
_cell_volume   5064.424
_exptl_crystal_colour 'violet'
_exptl_crystal_density_diffrn 1.759
_exptl_special_details
;
Magnetic properties
Air-sensitive

;
_exptl_crystal_preparation 'diethyl ether/tetrahydrofuran'
_diffrn_ambient_temperature 100
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.0243
_refine_ls_wR_factor_gt 0.0243
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'C 2/c'
_symmetry_Int_Tables_number 15
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y,1/2-z
3 1/2+x,1/2+y,z
4 1/2-x,1/2+y,1/2-z
5 -x,-y,-z
6 x,-y,-1/2+z
7 -1/2-x,-1/2-y,-z
8 -1/2+x,-1/2-y,-1/2+z
_cell_length_a 23.7205(6)
_cell_length_b 15.3311(4)
_cell_length_c 16.5083(4)
_cell_angle_alpha 90
_cell_angle_beta 122.479(1)
_cell_angle_gamma 90
_cell_formula_units_Z 4
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
F 0.64
Ir 1.41
N 0.68
O 0.68
S 1.02
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Ir1 Ir 0.084170(4) 0.324432(5) 0.777250(6)
N1 N 0.13479(10) 0.40507(13) 0.89609(16)
N2 N 0.16499(10) 0.35697(13) 0.77823(15)
N3 N 0.08157(10) 0.24239(13) 0.67944(15)
N4 N 0.00000 0.31135(18) 0.75000
C1 C 0.12492(12) 0.41726(17) 0.97418(19)
C2 C 0.08370(13) 0.48401(17) 0.9710(2)
C3 C 0.04158(16) 0.53644(19) 0.8807(3)
H1 H 0.06980 0.55910 0.85870
H2 H 0.02090 0.58520 0.89380
H3 H 0.00660 0.49910 0.83080
C4 C 0.08303(14) 0.49959(19) 1.0538(2)
H4 H 0.05570 0.54500 1.05370
C5 C 0.12108(15) 0.4506(2) 1.1357(2)
H5 H 0.12010 0.46280 1.19140
C6 C 0.16069(14) 0.3836(2) 1.1371(2)
H6 H 0.18650 0.34970 1.19370
C7 C 0.16310(13) 0.36542(19) 1.0565(2)
C8 C 0.20456(15) 0.2906(2) 1.0566(2)
H7 H 0.17850 0.25760 0.99670
H8 H 0.21710 0.25220 1.11120
H9 H 0.24500 0.31350 1.06190
C9 C 0.18947(13) 0.44349(16) 0.9083(2)
C10 C 0.23249(15) 0.5036(2) 0.9902(2)
H10 H 0.20410 0.54200 1.00110
H11 H 0.26000 0.53900 0.97480
H12 H 0.26150 0.46940 1.04820
C11 C 0.20690(12) 0.41970(15) 0.84027(19)
C12 C 0.25913(13) 0.45029(17) 0.8329(2)
H13 H 0.28820 0.49430 0.87540
C13 C 0.26874(14) 0.41636(19) 0.7631(2)
H14 H 0.30380 0.43820 0.75700
C14 C 0.22731(14) 0.3507(2) 0.7021(2)
H15 H 0.23440 0.32640 0.65530
C15 C 0.17491(13) 0.32088(16) 0.7108(2)
C16 C 0.12875(13) 0.25112(18) 0.6598(2)
C17 C 0.13845(18) 0.1879(2) 0.5994(3)
H16 H 0.15100 0.13080 0.63110
H17 H 0.17390 0.20900 0.59080
H18 H 0.09670 0.18230 0.53650
C18 C 0.03675(13) 0.16902(16) 0.6379(2)
C19 C -0.01761(15) 0.17647(18) 0.5433(2)
C20 C -0.02727(18) 0.2578(2) 0.4861(3)
H19 H 0.00950 0.26340 0.47550
H20 H -0.02780 0.30880 0.52150
H21 H -0.06980 0.25420 0.42400
C21 C -0.06028(15) 0.1050(2) 0.5036(2)
H22 H -0.09810 0.10850 0.43980
C22 C -0.04860(17) 0.0298(2) 0.5552(3)
H23 H -0.07870 -0.01790 0.52710
C23 C 0.00696(17) 0.0227(2) 0.6483(2)
H24 H 0.01530 -0.03040 0.68260
C24 C 0.05064(14) 0.09308(18) 0.6917(2)
C25 C 0.11146(17) 0.0859(2) 0.7914(2)
H25 H 0.15140 0.09960 0.79030
H26 H 0.11490 0.02640 0.81530
H27 H 0.10770 0.12710 0.83370
S1 S 0.18235(8) 0.26823(10) 0.40887(11)
O1 O 0.2233(4) 0.1926(4) 0.4520(5)
O2 O 0.2035(3) 0.3231(3) 0.3599(4)
O3 O 0.1630(3) 0.3122(3) 0.4675(3)
C26 C 0.1040(5) 0.2245(5) 0.3112(6)
F1 F 0.0749(4) 0.1726(4) 0.3442(5)
F2 F 0.0619(3) 0.2862(4) 0.2584(4)
F3 F 0.1118(3) 0.1750(3) 0.2515(4)
O4 O -0.1360(7) 0.1453(9) 0.1872(10)
C27 C -0.1144(11) 0.2186(14) 0.2482(16)
H28 H -0.06580 0.21480 0.29630
H29 H -0.13800 0.22160 0.28260
C28 C -0.1292(9) 0.2948(12) 0.1888(13)
H30 H -0.09820 0.34310 0.22580
C29 C -0.1198(7) 0.2645(9) 0.1106(10)
H31 H -0.07370 0.27570 0.12710
C30 C -0.1338(9) 0.1671(10) 0.1066(12)
H32 H -0.17700 0.15290 0.04720
H33 H -0.09810 0.13360 0.10670
H34? H -0.17560 0.31470 0.16220
O5 O 0.00000 0.1866(10) 0.25000
C31 C -0.0573(9) 0.2360(12) 0.2069(12)
H35 H -0.05850 0.27350 0.15720
H36 H -0.05660 0.27460 0.25560
C32 C -0.1173(12) 0.1825(16) 0.1629(19)
H37 H -0.15690 0.22030 0.13260
H38 H -0.11850 0.14460 0.11420
H39? H -0.15190 0.29330 0.04880
H40? H -0.11710 0.14660 0.21220
Ir1A Ir -0.084170(4) 0.324432(5) 0.722750(6)
N1A N -0.13479(10) 0.40507(13) 0.60391(16)
N2A N -0.16499(10) 0.35697(13) 0.72177(15)
N3A N -0.08157(10) 0.24239(13) 0.82056(15)
C1A C -0.12492(12) 0.41726(17) 0.52582(19)
C2A C -0.08370(13) 0.48401(17) 0.5290(2)
C3A C -0.04158(16) 0.53644(19) 0.6193(3)
H1A H -0.06980 0.55910 0.64130
H2A H -0.02090 0.58520 0.60620
H3A H -0.00660 0.49910 0.66920
C4A C -0.08303(14) 0.49959(19) 0.4462(2)
H4A H -0.05570 0.54500 0.44630
C5A C -0.12108(15) 0.4506(2) 0.3643(2)
H5A H -0.12010 0.46280 0.30860
C6A C -0.16069(14) 0.3836(2) 0.3629(2)
H6A H -0.18650 0.34970 0.30630
C7A C -0.16310(13) 0.36542(19) 0.4435(2)
C8A C -0.20456(15) 0.2906(2) 0.4434(2)
H7A H -0.17850 0.25760 0.50330
H8A H -0.21710 0.25220 0.38880
H9A H -0.24500 0.31350 0.43810
C9A C -0.18947(13) 0.44349(16) 0.5917(2)
C10A C -0.23249(15) 0.5036(2) 0.5098(2)
H10A H -0.20410 0.54200 0.49890
H11A H -0.26000 0.53900 0.52520
H12A H -0.26150 0.46940 0.45180
C11A C -0.20690(12) 0.41970(15) 0.65973(19)
C12A C -0.25913(13) 0.45029(17) 0.6671(2)
H13A H -0.28820 0.49430 0.62460
C13A C -0.26874(14) 0.41636(19) 0.7369(2)
H14A H -0.30380 0.43820 0.74300
C14A C -0.22731(14) 0.3507(2) 0.7979(2)
H15A H -0.23440 0.32640 0.84470
C15A C -0.17491(13) 0.32088(16) 0.7892(2)
C16A C -0.12875(13) 0.25112(18) 0.8402(2)
C17A C -0.13845(18) 0.1879(2) 0.9006(3)
H16A H -0.15100 0.13080 0.86890
H17A H -0.17390 0.20900 0.90920
H18A H -0.09670 0.18230 0.96350
C18A C -0.03675(13) 0.16902(16) 0.8621(2)
C19A C 0.01761(15) 0.17647(18) 0.9567(2)
C20A C 0.02727(18) 0.2578(2) 1.0139(3)
H19A H -0.00950 0.26340 1.02450
H20A H 0.02780 0.30880 0.97850
H21A H 0.06980 0.25420 1.07600
C21A C 0.06028(15) 0.1050(2) 0.9964(2)
H22A H 0.09810 0.10850 1.06020
C22A C 0.04860(17) 0.0298(2) 0.9448(3)
H23A H 0.07870 -0.01790 0.97290
C23A C -0.00696(17) 0.0227(2) 0.8517(2)
H24A H -0.01530 -0.03040 0.81740
C24A C -0.05064(14) 0.09308(18) 0.8083(2)
C25A C -0.11146(17) 0.0859(2) 0.7086(2)
H25A H -0.15140 0.09960 0.70970
H26A H -0.11490 0.02640 0.68470
H27A H -0.10770 0.12710 0.66630
C31A C 0.0573(9) 0.2360(12) 0.2931(12)
H35A H 0.05850 0.27350 0.34280
H36A H 0.05660 0.27460 0.24440
C32A C 0.1173(12) 0.1825(16) 0.3371(19)
H37A H 0.15690 0.22030 0.36740
H38A H 0.11850 0.14460 0.38580
S1A S -0.18235(8) 0.26823(10) 0.09113(11)
O1A O -0.2233(4) 0.1926(4) 0.0480(5)
O2A O -0.2035(3) 0.3231(3) 0.1401(4)
O3A O -0.1630(3) 0.3122(3) 0.0325(3)
C26A C -0.1040(5) 0.2245(5) 0.1888(6)
F1A F -0.0749(4) 0.1726(4) 0.1558(5)
F2A F -0.0619(3) 0.2862(4) 0.2416(4)
F3A F -0.1118(3) 0.1750(3) 0.2485(4)
O4A O 0.1360(7) 0.1453(9) 0.3128(10)
C27A C 0.1144(11) 0.2186(14) 0.2518(16)
H28A H 0.06580 0.21480 0.20370
H29A H 0.13800 0.22160 0.21740
C28A C 0.1292(9) 0.2948(12) 0.3112(13)
H30A H 0.09820 0.34310 0.27420
C29A C 0.1198(7) 0.2645(9) 0.3894(10)
H31A H 0.07370 0.27570 0.37290
C30A C 0.1338(9) 0.1671(10) 0.3934(12)
H32A H 0.17700 0.15290 0.45280
H33A H 0.09810 0.13360 0.39330
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Ir1 N1 2.071 1_555 1_555
N1 C1 1.441 1_555 1_555
N2 Ir1 1.973 1_555 1_555
N3 Ir1 2.021 1_555 1_555
N4 Ir1 1.807 1_555 1_555
C1 C2 1.397 1_555 1_555
C2 C3 1.506 1_555 1_555
C3 H1 0.981 1_555 1_555
H2 C3 0.980 1_555 1_555
H3 C3 0.980 1_555 1_555
C4 C2 1.396 1_555 1_555
H4 C4 0.951 1_555 1_555
C5 C4 1.377 1_555 1_555
H5 C5 0.951 1_555 1_555
C6 C5 1.384 1_555 1_555
H6 C6 0.951 1_555 1_555
C7 C1 1.406 1_555 1_555
C8 C7 1.510 1_555 1_555
H7 C8 0.979 1_555 1_555
H8 C8 0.980 1_555 1_555
H9 C8 0.980 1_555 1_555
C9 N1 1.338 1_555 1_555
C10 C9 1.496 1_555 1_555
H10 C10 0.981 1_555 1_555
H11 C10 0.981 1_555 1_555
H12 C10 0.979 1_555 1_555
C11 N2 1.367 1_555 1_555
C12 C11 1.390 1_555 1_555
H13 C12 0.950 1_555 1_555
C13 C12 1.390 1_555 1_555
H14 C13 0.951 1_555 1_555
C14 C13 1.389 1_555 1_555
H15 C14 0.951 1_555 1_555
C15 N2 1.372 1_555 1_555
C16 N3 1.329 1_555 1_555
C17 C16 1.494 1_555 1_555
H16 C17 0.981 1_555 1_555
H17 C17 0.980 1_555 1_555
H18 C17 0.981 1_555 1_555
C18 N3 1.443 1_555 1_555
C19 C18 1.397 1_555 1_555
C20 C19 1.505 1_555 1_555
H19 C20 0.981 1_555 1_555
H20 C20 0.980 1_555 1_555
H21 C20 0.980 1_555 1_555
C21 C19 1.394 1_555 1_555
H22 C21 0.950 1_555 1_555
C22 C21 1.370 1_555 1_555
H23 C22 0.951 1_555 1_555
C23 C22 1.391 1_555 1_555
H24 C23 0.950 1_555 1_555
C24 C18 1.392 1_555 1_555
C25 C24 1.501 1_555 1_555
H25 C25 0.980 1_555 1_555
H26 C25 0.980 1_555 1_555
H27 C25 0.981 1_555 1_555
S1 O1 1.433 1_555 1_555
O2 S1 1.431 1_555 1_555
O3 S1 1.442 1_555 1_555
C26 S1 1.812 1_555 1_555
F1 C26 1.345 1_555 1_555
F2 C26 1.310 1_555 1_555
F3 C26 1.333 1_555 1_555
O4 C27 1.409 1_555 1_555
C27 H28 0.990 1_555 1_555
H29 C27 0.990 1_555 1_555
C28 C27 1.442 1_555 1_555
H30 C28 0.990 1_555 1_555
C29 C28 1.497 1_555 1_555
H31 C29 0.990 1_555 1_555
C30 O4 1.400 1_555 1_555
H32 C30 0.990 1_555 1_555
H33 C30 0.990 1_555 1_555
H34? C28 0.989 1_555 1_555
O5 C31 1.374 1_555 1_555
C31 H35 0.990 1_555 1_555
H36 C31 0.991 1_555 1_555
C32 C31 1.455 1_555 1_555
H37 C32 0.982 1_555 1_555
H38 C32 0.980 1_555 1_555
Ir1A N4 1.807 1_555 1_555
N1A Ir1A 2.071 1_555 1_555
N2A Ir1A 1.973 1_555 1_555
N3A Ir1A 2.021 1_555 1_555
C1A N1A 1.441 1_555 1_555
C2A C1A 1.397 1_555 1_555
C3A C2A 1.506 1_555 1_555
H1A C3A 0.981 1_555 1_555
H2A C3A 0.980 1_555 1_555
H3A C3A 0.980 1_555 1_555
C4A C2A 1.396 1_555 1_555
H4A C4A 0.951 1_555 1_555
C5A C4A 1.377 1_555 1_555
H5A C5A 0.951 1_555 1_555
C6A C5A 1.384 1_555 1_555
H6A C6A 0.951 1_555 1_555
C7A C1A 1.406 1_555 1_555
C8A C7A 1.510 1_555 1_555
H7A C8A 0.979 1_555 1_555
H8A C8A 0.980 1_555 1_555
H9A C8A 0.980 1_555 1_555
C9A N1A 1.338 1_555 1_555
C10A C9A 1.496 1_555 1_555
H10A C10A 0.981 1_555 1_555
H11A C10A 0.981 1_555 1_555
H12A C10A 0.979 1_555 1_555
C11A N2A 1.367 1_555 1_555
C12A C11A 1.390 1_555 1_555
H13A C12A 0.950 1_555 1_555
C13A C12A 1.390 1_555 1_555
H14A C13A 0.951 1_555 1_555
C14A C13A 1.389 1_555 1_555
H15A C14A 0.951 1_555 1_555
C15A N2A 1.372 1_555 1_555
C16A N3A 1.329 1_555 1_555
C17A C16A 1.494 1_555 1_555
H16A C17A 0.981 1_555 1_555
H17A C17A 0.980 1_555 1_555
H18A C17A 0.981 1_555 1_555
C18A N3A 1.443 1_555 1_555
C19A C18A 1.397 1_555 1_555
C20A C19A 1.505 1_555 1_555
H19A C20A 0.981 1_555 1_555
H20A C20A 0.980 1_555 1_555
H21A C20A 0.980 1_555 1_555
C21A C19A 1.394 1_555 1_555
H22A C21A 0.950 1_555 1_555
C22A C21A 1.370 1_555 1_555
H23A C22A 0.951 1_555 1_555
C23A C22A 1.391 1_555 1_555
H24A C23A 0.950 1_555 1_555
C24A C18A 1.392 1_555 1_555
C25A C24A 1.501 1_555 1_555
H25A C25A 0.980 1_555 1_555
H26A C25A 0.980 1_555 1_555
H27A C25A 0.981 1_555 1_555
C31A O5 1.374 1_555 1_555
H35A C31A 0.990 1_555 1_555
H36A C31A 0.991 1_555 1_555
C32A C31A 1.455 1_555 1_555
H37A C32A 0.982 1_555 1_555
H38A C32A 0.980 1_555 1_555
S1A O1A 1.433 1_555 1_555
O2A S1A 1.431 1_555 1_555
O3A S1A 1.442 1_555 1_555
C26A S1A 1.812 1_555 1_555
F1A C26A 1.345 1_555 1_555
F2A C26A 1.310 1_555 1_555
F3A C26A 1.333 1_555 1_555
O4A C27A 1.409 1_555 1_555
C27A H28A 0.990 1_555 1_555
H29A C27A 0.990 1_555 1_555
C28A C27A 1.442 1_555 1_555
H30A C28A 0.990 1_555 1_555
C29A C28A 1.497 1_555 1_555
H31A C29A 0.990 1_555 1_555
C30A O4A 1.400 1_555 1_555
H32A C30A 0.990 1_555 1_555
H33A C30A 0.990 1_555 1_555
C6 C7 1.390 1_555 1_555
C9 C11 1.437 1_555 1_555
C14 C15 1.402 1_555 1_555
C15 C16 1.436 1_555 1_555
C23 C24 1.398 1_555 1_555
C29 C30 1.523 1_555 1_555
C6A C7A 1.390 1_555 1_555
C9A C11A 1.437 1_555 1_555
C14A C15A 1.402 1_555 1_555
C15A C16A 1.436 1_555 1_555
C23A C24A 1.398 1_555 1_555
C29A C30A 1.523 1_555 1_555
#END

data_CSD_CIF_XOVPOP
_audit_creation_date 2014-11-21
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD XOVPOP
_database_code_depnum_ccdc_archive 'CCDC 1025246'
_chemical_formula_sum 'C42.21 H39.42 Cl2.42 Ir1 N4 O3 P2'
_chemical_formula_moiety
;
C41 H37 Ir1 N4 O3 P2,1.21(C1 H2 Cl2)
;
_journal_coden_Cambridge 222
_journal_volume 44
_journal_year 2015
_journal_page_first 8406
_journal_name_full 'Dalton Trans. '
loop_
_publ_author_name
"Cheng-Huei Lin"
"Jia-Ling Liao"
"Yu-Sin Wu"
"Kuan-Yu Liao"
"Yun Chi"
"Chi-Lin Chen"
"Gene-Hsiang Lee"
"Pi-Tai Chou"
_chemical_name_systematic
;
(2-((hydroxy(phenyl)phosphino)oxy)phenyl)-(2-((diphenylphosphino)oxy)phenyl)-(
3-t-butyl-5-(pyridin-2-yl)-1H-1,2,4-triazol-1-yl)-iridium dichloromethane 
solvate
;
_cell_volume   4152.866
_exptl_crystal_colour 'colorless'
_exptl_crystal_density_diffrn 1.584
_exptl_crystal_description 'block'
_diffrn_ambient_temperature 150
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.0437
_refine_ls_wR_factor_gt 0.0437
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 21/n'
_symmetry_Int_Tables_number 14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2-x,1/2+y,1/2-z
3 -x,-y,-z
4 -1/2+x,-1/2-y,-1/2+z
_cell_length_a 13.2294(6)
_cell_length_b 22.1241(10)
_cell_length_c 14.3469(7)
_cell_angle_alpha 90
_cell_angle_beta 98.5169(10)
_cell_angle_gamma 90
_cell_formula_units_Z 4
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
Cl 0.99
Ir 1.41
N 0.68
O 0.68
P 1.05
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Ir1 Ir 0.822169(14) 0.230150(8) 0.295095(12)
P1 P 0.93586(10) 0.17330(6) 0.23920(9)
P2 P 0.68032(10) 0.17584(6) 0.23665(9)
O1 O 1.0271(3) 0.21803(17) 0.2189(3)
O2 O 0.9850(3) 0.12412(18) 0.3112(3)
H1 H 0.960(5) 0.126(3) 0.368(5)
O3 O 0.6508(3) 0.19666(16) 0.1280(2)
N1 N 0.7373(3) 0.28627(19) 0.3779(3)
N2 N 0.8498(3) 0.1934(2) 0.4283(3)
N3 N 0.8986(3) 0.14222(19) 0.4634(3)
N4 N 0.8154(4) 0.1833(2) 0.5747(3)
C1 C 0.9521(4) 0.2851(2) 0.3218(4)
C2 C 0.9645(4) 0.3372(3) 0.3767(4)
H2 H 0.91400 0.34750 0.41460
C3 C 1.0499(5) 0.3748(3) 0.3773(4)
H3 H 1.05710 0.41000 0.41550
C4 C 1.1226(5) 0.3605(3) 0.3231(5)
H4 H 1.17870 0.38700 0.32160
C5 C 1.1165(4) 0.3080(3) 0.2702(4)
H5 H 1.16810 0.29740 0.23370
C6 C 1.0323(4) 0.2720(2) 0.2727(4)
C7 C 0.9128(4) 0.1325(2) 0.1298(4)
C8 C 0.8906(4) 0.1639(3) 0.0464(4)
H6 H 0.89110 0.20680 0.04690
C9 C 0.8678(5) 0.1334(3) -0.0378(4)
H7 H 0.85240 0.15520 -0.09510
C10 C 0.8672(5) 0.0713(3) -0.0387(4)
H8 H 0.85260 0.05030 -0.09690
C11 C 0.8877(6) 0.0394(3) 0.0441(5)
H9 H 0.88610 -0.00350 0.04310
C12 C 0.9109(5) 0.0698(3) 0.1294(4)
H10 H 0.92520 0.04790 0.18680
C13 C 0.7775(4) 0.2746(2) 0.1683(3)
C14 C 0.8173(4) 0.3288(2) 0.1375(4)
H11 H 0.87370 0.34720 0.17580
C15 C 0.7772(4) 0.3565(3) 0.0536(4)
H12 H 0.80560 0.39350 0.03630
C16 C 0.6958(4) 0.3306(3) -0.0056(4)
H13 H 0.66920 0.34950 -0.06360
C17 C 0.6542(4) 0.2772(3) 0.0211(4)
H14 H 0.59830 0.25890 -0.01800
C18 C 0.6953(4) 0.2509(2) 0.1055(4)
C19 C 0.6815(4) 0.0949(2) 0.2268(4)
C20 C 0.6349(5) 0.0661(3) 0.1454(4)
H15 H 0.60420 0.08920 0.09290
C21 C 0.6336(6) 0.0038(3) 0.1417(5)
H16 H 0.60190 -0.01580 0.08610
C22 C 0.6771(5) -0.0303(3) 0.2169(5)
H17 H 0.67460 -0.07310 0.21340
C23 C 0.7246(5) -0.0022(3) 0.2975(5)
H18 H 0.75560 -0.02560 0.34950
C24 C 0.7268(5) 0.0606(3) 0.3021(4)
H19 H 0.75960 0.08000 0.35750
C25 C 0.5638(4) 0.1910(2) 0.2838(4)
C26 C 0.4838(4) 0.2229(3) 0.2328(4)
H20 H 0.48890 0.23610 0.17070
C27 C 0.3965(5) 0.2356(3) 0.2717(5)
H21 H 0.34200 0.25720 0.23590
C28 C 0.3881(5) 0.2171(3) 0.3619(5)
H22 H 0.32760 0.22540 0.38800
C29 C 0.4679(5) 0.1866(3) 0.4141(4)
H23 H 0.46280 0.17440 0.47680
C30 C 0.5554(4) 0.1735(3) 0.3757(4)
H24 H 0.61020 0.15250 0.41220
C31 C 0.6812(4) 0.3346(2) 0.3465(4)
H25 H 0.67810 0.34620 0.28240
C32 C 0.6277(5) 0.3683(3) 0.4040(4)
H26 H 0.58780 0.40190 0.37930
C33 C 0.6325(4) 0.3525(3) 0.4972(4)
H27 H 0.59750 0.37580 0.53800
C34 C 0.6890(4) 0.3025(3) 0.5311(4)
H28 H 0.69210 0.29040 0.59500
C35 C 0.7409(4) 0.2705(2) 0.4704(4)
C36 C 0.8023(4) 0.2166(2) 0.4950(4)
C37 C 0.8752(4) 0.1379(2) 0.5512(3)
C38 C 0.9117(5) 0.0851(3) 0.6141(4)
C39 C 0.8730(7) 0.0263(3) 0.5656(5)
H29 H 0.79820 0.02570 0.55710
H30 H 0.89970 -0.00810 0.60470
H31 H 0.89630 0.02360 0.50400
C40 C 0.8736(9) 0.0914(4) 0.7083(5)
H32 H 0.89740 0.12980 0.73760
H33 H 0.90000 0.05790 0.74960
H34 H 0.79870 0.09050 0.69860
C41 C 1.0289(6) 0.0834(4) 0.6286(6)
H35 H 1.05280 0.07970 0.56730
H36 H 1.05300 0.04870 0.66820
H37 H 1.05580 0.12080 0.65950
C42 C 0.3524(10) 0.0664(7) 0.2169(9)
H38 H 0.39780 0.10170 0.23160
H39 H 0.38260 0.03180 0.25520
Cl1 Cl 0.3450(3) 0.04880(17) 0.0987(3)
Cl2 Cl 0.2303(3) 0.0829(2) 0.2473(3)
C43 C 0.527(2) 0.0046(11) 0.4321(14)
H40 H 0.59440 -0.00090 0.41080
H41 H 0.49310 0.03920 0.39640
Cl3 Cl 0.5473(8) 0.0230(5) 0.5432(7)
Cl4 Cl 0.4574(7) -0.0572(4) 0.4022(7)
C43B C 0.473(2) -0.0046(11) 0.5679(14)
H40B H 0.40560 0.00090 0.58920
H41B H 0.50690 -0.03920 0.60360
Cl3B Cl 0.4527(8) -0.0230(5) 0.4568(7)
Cl4B Cl 0.5426(7) 0.0572(4) 0.5978(7)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Ir1 P1 2.201 1_555 1_555
P1 O1 1.620 1_555 1_555
P2 Ir1 2.281 1_555 1_555
O1 C6 1.418 1_555 1_555
O2 P1 1.573 1_555 1_555
H1 O2 0.925 1_555 1_555
O3 P2 1.617 1_555 1_555
N1 Ir1 2.147 1_555 1_555
N2 Ir1 2.059 1_555 1_555
N3 N2 1.362 1_555 1_555
N4 C36 1.350 1_555 1_555
C1 Ir1 2.094 1_555 1_555
C2 C1 1.392 1_555 1_555
H2 C2 0.949 1_555 1_555
C3 C2 1.402 1_555 1_555
H3 C3 0.949 1_555 1_555
C4 C3 1.361 1_555 1_555
H4 C4 0.949 1_555 1_555
C5 C4 1.383 1_555 1_555
H5 C5 0.949 1_555 1_555
C6 C1 1.388 1_555 1_555
C7 P1 1.797 1_555 1_555
C8 C7 1.377 1_555 1_555
H6 C8 0.949 1_555 1_555
C9 C8 1.378 1_555 1_555
H7 C9 0.949 1_555 1_555
C10 C9 1.374 1_555 1_555
H8 C10 0.950 1_555 1_555
C11 C10 1.374 1_555 1_555
H9 C11 0.949 1_555 1_555
C12 C7 1.387 1_555 1_555
H10 C12 0.950 1_555 1_555
C13 Ir1 2.075 1_555 1_555
C14 C13 1.407 1_555 1_555
H11 C14 0.950 1_555 1_555
C15 C14 1.384 1_555 1_555
H12 C15 0.949 1_555 1_555
C16 C15 1.392 1_555 1_555
H13 C16 0.951 1_555 1_555
C17 C16 1.381 1_555 1_555
H14 C17 0.950 1_555 1_555
C18 O3 1.395 1_555 1_555
C19 P2 1.797 1_555 1_555
C20 C19 1.392 1_555 1_555
H15 C20 0.950 1_555 1_555
C21 C20 1.379 1_555 1_555
H16 C21 0.949 1_555 1_555
C22 C21 1.371 1_555 1_555
H17 C22 0.949 1_555 1_555
C23 C22 1.380 1_555 1_555
H18 C23 0.950 1_555 1_555
C24 C19 1.382 1_555 1_555
H19 C24 0.950 1_555 1_555
C25 P2 1.804 1_555 1_555
C26 C25 1.387 1_555 1_555
H20 C26 0.949 1_555 1_555
C27 C26 1.384 1_555 1_555
H21 C27 0.950 1_555 1_555
C28 C27 1.377 1_555 1_555
H22 C28 0.950 1_555 1_555
C29 C28 1.377 1_555 1_555
H23 C29 0.951 1_555 1_555
C30 C25 1.394 1_555 1_555
H24 C30 0.950 1_555 1_555
C31 N1 1.341 1_555 1_555
H25 C31 0.950 1_555 1_555
C32 C31 1.382 1_555 1_555
H26 C32 0.949 1_555 1_555
C33 C32 1.374 1_555 1_555
H27 C33 0.950 1_555 1_555
C34 C33 1.382 1_555 1_555
H28 C34 0.950 1_555 1_555
C35 N1 1.366 1_555 1_555
C36 N2 1.324 1_555 1_555
C37 N3 1.344 1_555 1_555
C38 C37 1.511 1_555 1_555
C39 C38 1.527 1_555 1_555
H29 C39 0.979 1_555 1_555
H30 C39 0.980 1_555 1_555
H31 C39 0.980 1_555 1_555
C40 C38 1.517 1_555 1_555
H32 C40 0.979 1_555 1_555
H33 C40 0.980 1_555 1_555
H34 C40 0.980 1_555 1_555
C41 C38 1.534 1_555 1_555
H35 C41 0.981 1_555 1_555
H36 C41 0.980 1_555 1_555
H37 C41 0.980 1_555 1_555
C42 H38 0.989 1_555 1_555
H39 C42 0.991 1_555 1_555
Cl1 C42 1.729 1_555 1_555
Cl2 C42 1.772 1_555 1_555
C43 H40 0.992 1_555 1_555
H41 C43 0.991 1_555 1_555
Cl3 C43 1.628 1_555 1_555
Cl4 C43 1.669 1_555 1_555
C43B H40B 0.992 1_555 1_555
H41B C43B 0.991 1_555 1_555
Cl3B C43B 1.628 1_555 1_555
Cl4B C43B 1.669 1_555 1_555
N4 C37 1.352 1_555 1_555
C5 C6 1.374 1_555 1_555
C11 C12 1.390 1_555 1_555
C13 C18 1.407 1_555 1_555
C17 C18 1.380 1_555 1_555
C23 C24 1.391 1_555 1_555
C29 C30 1.384 1_555 1_555
C34 C35 1.381 1_555 1_555
C35 C36 1.457 1_555 1_555
#END

data_CSD_CIF_XOWPAA
_audit_creation_date 2002-11-19
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD XOWPAA
_chemical_formula_sum 'C40 H80 I2 Mo2 N18 Ni1 O2'
_chemical_formula_moiety
;
C34 H66 Mo2 N16 Ni1 2+,2(I1 1-),2(C3 H7 N1 O1)
;
_journal_coden_Cambridge 4
_journal_volume 124
_journal_year 2002
_journal_page_first 2279
_journal_name_full 'J.Am.Chem.Soc. '
loop_
_publ_author_name
"M.P.Shores"
"J.J.Sokol"
"J.R.Long"
_chemical_name_systematic
;
bis(μ₂-Cyano)-tetracyano-bis(1,4,7-trimethyl-1,4,7-triazacyclononane)-(1,4,
8,11-tetraazacyclotetradecane)-di-molybdenum(iii)-nickel(ii) diiodide 
dimethylformamide solvate
;
_cell_volume   2793.426
_exptl_crystal_colour 'orange'
_exptl_crystal_density_diffrn 1.605
_exptl_crystal_description 'plate'
_exptl_crystal_preparation 'diethyl ether/dimethylformamide'
_diffrn_ambient_temperature 160
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.0274
_refine_ls_wR_factor_gt 0.0274
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 21/c'
_symmetry_Int_Tables_number 14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,1/2+y,1/2-z
3 -x,-y,-z
4 x,-1/2-y,-1/2+z
_cell_length_a 11.4276(2)
_cell_length_b 18.5985(5)
_cell_length_c 13.7563(3)
_cell_angle_alpha 90
_cell_angle_beta 107.169(1)
_cell_angle_gamma 90
_cell_formula_units_Z 2
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
I 1.40
Mo 1.47
N 0.68
Ni 1.50
O 0.68
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Mo1 Mo 1.4102(1) 0.1450(1) 1.1987(1)
C1 C 1.2362(4) 0.0906(2) 1.1399(3)
N1 N 1.1478(3) 0.0576(2) 1.1044(2)
C2 C 1.3487(4) 0.2501(2) 1.1416(3)
N2 N 1.3341(4) 0.3074(3) 1.1169(3)
C3 C 1.4593(3) 0.1211(2) 1.0604(3)
N3 N 1.4861(4) 0.1117(2) 0.9912(3)
N4 N 1.5935(3) 0.1901(2) 1.2821(2)
N5 N 1.3850(3) 0.1651(2) 1.3515(2)
N6 N 1.5005(3) 0.0468(2) 1.2823(2)
C4 C 1.5682(4) 0.2404(2) 1.3586(3)
C5 C 1.4948(4) 0.2040(2) 1.4203(3)
C6 C 1.3743(4) 0.0911(2) 1.3908(3)
C7 C 1.4796(4) 0.0434(2) 1.3857(3)
C8 C 1.6318(4) 0.0575(2) 1.2913(3)
C9 C 1.6776(4) 0.1303(2) 1.3343(3)
C10 C 1.6529(5) 0.2317(3) 1.2166(4)
C11 C 1.2718(4) 0.2064(3) 1.3448(4)
C12 C 1.4603(5) -0.0227(3) 1.2271(4)
Ni1 Ni 1.00000 0.00000 1.00000
N7 N 1.0288(3) -0.0885(2) 1.0958(3)
N8 N 1.1213(3) -0.0483(2) 0.9351(3)
C13 C 0.9216(4) -0.1171(2) 1.1226(3)
C14 C 0.8562(5) -0.0604(3) 1.1655(3)
C15 C 1.2076(4) 0.0001(3) 0.9069(4)
C16 C 1.1826(4) -0.1059(2) 1.0061(3)
C17 C 1.0895(4) -0.1419(2) 1.0482(4)
I1 I 1.2154(1) -0.1013(1) 1.3669(1)
O1 O 1.0405(3) -0.1178(2) 0.7259(2)
C18 C 0.9798(4) -0.0847(3) 0.6494(4)
N9 N 0.9520(3) -0.1103(2) 0.5546(3)
C19 C 0.8858(5) -0.0664(3) 0.4675(4)
C20 C 0.9874(5) -0.1817(3) 0.5340(4)
H1 H 1.5232(4) 0.2818(2) 1.3237(3)
H2 H 1.6452(4) 0.2575(2) 1.4041(3)
H3 H 1.5465(4) 0.1699(2) 1.4671(3)
H4 H 1.4673(4) 0.2397(2) 1.4600(3)
H5 H 1.2978(4) 0.0696(2) 1.3509(3)
H6 H 1.3727(4) 0.0942(2) 1.4607(3)
H7 H 1.5535(4) 0.0584(2) 1.4372(3)
H8 H 1.4623(4) -0.0058(2) 1.4002(3)
H9 H 1.6436(4) 0.0525(2) 1.2246(3)
H10 H 1.6797(4) 0.0204(2) 1.3350(3)
H11 H 1.6850(4) 0.1310(2) 1.4064(3)
H12 H 1.7584(4) 0.1384(2) 1.3269(3)
H13 H 1.6024(33) 0.2667(19) 1.1831(28)
H14 H 1.6692(33) 0.1973(21) 1.1692(29)
H15 H 1.7318(38) 0.2556(21) 1.2531(30)
H16 H 1.2820(32) 0.2569(21) 1.3222(27)
H17 H 1.2624(37) 0.2075(22) 1.4079(33)
H18 H 1.2023(37) 0.1878(21) 1.2935(31)
H19 H 1.3761(37) -0.0332(20) 1.2209(28)
H20 H 1.4718(38) -0.0153(23) 1.1585(35)
H21 H 1.5161(43) -0.0607(26) 1.2702(35)
H22 H 1.0803(36) -0.0726(20) 1.1537(31)
H23 H 1.0775(39) -0.0678(23) 0.8824(33)
H24 H 0.9484(4) -0.1553(2) 1.1722(3)
H25 H 0.8646(4) -0.1377(2) 1.0623(3)
H26 H 0.9153(5) -0.0386(3) 1.2236(3)
H27 H 0.7953(5) -0.0842(3) 1.1905(3)
H28 H 1.2575(4) -0.0278(3) 0.8746(4)
H29 H 1.2616(4) 0.0213(3) 0.9681(4)
H30 H 1.2477(4) -0.0856(2) 1.0612(3)
H31 H 1.2177(4) -0.1408(2) 0.9707(3)
H32 H 1.0288(4) -0.1663(2) 0.9938(4)
H33 H 1.1300(4) -0.1776(2) 1.0983(4)
H34 H 0.9372(38) -0.0313(24) 0.6494(32)
H35 H 0.9634(38) -0.0211(24) 0.4952(32)
H36 H 0.8061(46) -0.0987(26) 0.4240(37)
H37 H 0.9456(44) -0.0655(24) 0.4206(35)
H38 H 1.0179(39) -0.2049(24) 0.5935(35)
H39 H 1.0520(45) -0.1797(24) 0.4969(35)
H40 H 0.9109(42) -0.2055(24) 0.4890(33)
N1B N 0.8522(3) -0.0576(2) 0.8956(2)
C1B C 0.7638(4) -0.0906(2) 0.8601(3)
Mo1B Mo 0.5898(1) -0.1450(1) 0.8013(1)
C2B C 0.6513(4) -0.2501(2) 0.8584(3)
N2B N 0.6659(4) -0.3074(3) 0.8831(3)
C3B C 0.5407(3) -0.1211(2) 0.9396(3)
N3B N 0.5139(4) -0.1117(2) 1.0088(3)
N4B N 0.4065(3) -0.1901(2) 0.7179(2)
C4B C 0.4318(4) -0.2404(2) 0.6414(3)
C5B C 0.5052(4) -0.2040(2) 0.5797(3)
N5B N 0.6150(3) -0.1651(2) 0.6485(2)
N6B N 0.4995(3) -0.0468(2) 0.7177(2)
C7B C 0.5204(4) -0.0434(2) 0.6143(3)
C6B C 0.6257(4) -0.0911(2) 0.6092(3)
C11B C 0.7282(4) -0.2064(3) 0.6552(4)
H16B H 0.7180(32) -0.2569(21) 0.6778(27)
H17B H 0.7376(37) -0.2075(22) 0.5921(33)
H18B H 0.7977(37) -0.1878(21) 0.7065(31)
H5B H 0.7022(4) -0.0696(2) 0.6491(3)
H6B H 0.6273(4) -0.0942(2) 0.5393(3)
H7B H 0.4465(4) -0.0584(2) 0.5628(3)
H8B H 0.5377(4) 0.0058(2) 0.5998(3)
C8B C 0.3682(4) -0.0575(2) 0.7087(3)
C9B C 0.3224(4) -0.1303(2) 0.6657(3)
C10B C 0.3471(5) -0.2317(3) 0.7834(4)
H13B H 0.3976(33) -0.2667(19) 0.8169(28)
H14B H 0.3308(33) -0.1973(21) 0.8308(29)
H15B H 0.2682(38) -0.2556(21) 0.7469(30)
H11B H 0.3150(4) -0.1310(2) 0.5936(3)
H12B H 0.2416(4) -0.1384(2) 0.6731(3)
H9B H 0.3564(4) -0.0525(2) 0.7754(3)
H10B H 0.3203(4) -0.0204(2) 0.6650(3)
C12B C 0.5397(5) 0.0227(3) 0.7729(4)
H19B H 0.6239(37) 0.0332(20) 0.7791(28)
H20B H 0.5282(38) 0.0153(23) 0.8415(35)
H21B H 0.4839(43) 0.0607(26) 0.7298(35)
H3B H 0.4535(4) -0.1699(2) 0.5329(3)
H4B H 0.5327(4) -0.2397(2) 0.5400(3)
H1B H 0.4768(4) -0.2818(2) 0.6763(3)
H2B H 0.3548(4) -0.2575(2) 0.5959(3)
C15B C 0.7924(4) -0.0001(3) 1.0931(4)
N8B N 0.8787(3) 0.0483(2) 1.0649(3)
N7B N 0.9712(3) 0.0885(2) 0.9042(3)
C13B C 1.0784(4) 0.1171(2) 0.8774(3)
C14B C 1.1438(5) 0.0604(3) 0.8345(3)
H26B H 1.0847(5) 0.0386(3) 0.7764(3)
H27B H 1.2047(5) 0.0842(3) 0.8095(3)
H24B H 1.0516(4) 0.1553(2) 0.8278(3)
H25B H 1.1354(4) 0.1377(2) 0.9377(3)
C17B C 0.9105(4) 0.1419(2) 0.9518(4)
C16B C 0.8174(4) 0.1059(2) 0.9939(3)
H23B H 0.9225(39) 0.0678(23) 1.1176(33)
H30B H 0.7523(4) 0.0856(2) 0.9388(3)
H31B H 0.7823(4) 0.1408(2) 1.0293(3)
H32B H 0.9712(4) 0.1663(2) 1.0062(4)
H33B H 0.8700(4) 0.1776(2) 0.9017(4)
H22B H 0.9197(36) 0.0726(20) 0.8463(31)
H28B H 0.7425(4) 0.0278(3) 1.1254(4)
H29B H 0.7384(4) -0.0213(3) 1.0319(4)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Mo1 C1 2.164 1_555 1_555
C1 N1 1.159 1_555 1_555
N1 Ni1 2.152 1_555 1_555
C2 Mo1 2.146 1_555 1_555
N2 C2 1.116 1_555 1_555
C3 Mo1 2.182 1_555 1_555
N3 C3 1.097 1_555 1_555
N4 Mo1 2.234 1_555 1_555
N5 Mo1 2.236 1_555 1_555
N6 Mo1 2.241 1_555 1_555
C4 N4 1.499 1_555 1_555
C5 N5 1.514 1_555 1_555
C6 N5 1.497 1_555 1_555
C7 N6 1.512 1_555 1_555
C8 N6 1.482 1_555 1_555
C9 N4 1.506 1_555 1_555
C10 N4 1.494 1_555 1_555
C11 N5 1.484 1_555 1_555
C12 N6 1.501 1_555 1_555
Ni1 N7 2.073 1_555 1_555
N7 C13 1.479 1_555 1_555
N8 Ni1 2.063 1_555 1_555
C13 C14 1.510 1_555 1_555
C14 H26 0.970 1_555 1_555
C15 N8 1.469 1_555 1_555
C16 N8 1.479 1_555 1_555
C17 N7 1.471 1_555 1_555
O1 C18 1.240 1_555 1_555
C18 N9 1.336 1_555 1_555
N9 C19 1.463 1_555 1_555
C19 H35 1.201 1_555 1_555
C20 N9 1.440 1_555 1_555
H1 C4 0.971 1_555 1_555
H2 C4 0.971 1_555 1_555
H3 C5 0.970 1_555 1_555
H4 C5 0.969 1_555 1_555
H5 C6 0.971 1_555 1_555
H6 C6 0.969 1_555 1_555
H7 C7 0.969 1_555 1_555
H8 C7 0.969 1_555 1_555
H9 C8 0.970 1_555 1_555
H10 C8 0.971 1_555 1_555
H11 C9 0.970 1_555 1_555
H12 C9 0.970 1_555 1_555
H13 C10 0.901 1_555 1_555
H14 C10 0.970 1_555 1_555
H15 C10 0.998 1_555 1_555
H16 C11 1.007 1_555 1_555
H17 C11 0.906 1_555 1_555
H18 C11 0.958 1_555 1_555
H19 C12 0.961 1_555 1_555
H20 C12 1.000 1_555 1_555
H21 C12 1.017 1_555 1_555
H22 N7 0.890 1_555 1_555
H23 N8 0.833 1_555 1_555
H24 C13 0.970 1_555 1_555
H25 C13 0.970 1_555 1_555
H27 C14 0.969 1_555 1_555
H28 C15 0.970 1_555 1_555
H29 C15 0.969 1_555 1_555
H30 C16 0.968 1_555 1_555
H31 C16 0.967 1_555 1_555
H32 C17 0.970 1_555 1_555
H33 C17 0.970 1_555 1_555
H34 C18 1.106 1_555 1_555
H36 C19 1.108 1_555 1_555
H37 C19 1.069 1_555 1_555
H38 C20 0.900 1_555 1_555
H39 C20 1.015 1_555 1_555
H40 C20 1.012 1_555 1_555
N1B Ni1 2.152 1_555 1_555
C1B N1B 1.159 1_555 1_555
Mo1B C1B 2.164 1_555 1_555
C2B Mo1B 2.146 1_555 1_555
N2B C2B 1.116 1_555 1_555
C3B Mo1B 2.182 1_555 1_555
N3B C3B 1.097 1_555 1_555
N4B Mo1B 2.234 1_555 1_555
C4B N4B 1.499 1_555 1_555
C5B C4B 1.517 1_555 1_555
N5B Mo1B 2.236 1_555 1_555
N6B Mo1B 2.241 1_555 1_555
C7B N6B 1.512 1_555 1_555
C6B N5B 1.497 1_555 1_555
C11B N5B 1.484 1_555 1_555
H16B C11B 1.007 1_555 1_555
H17B C11B 0.906 1_555 1_555
H18B C11B 0.958 1_555 1_555
H5B C6B 0.971 1_555 1_555
H6B C6B 0.969 1_555 1_555
H7B C7B 0.969 1_555 1_555
H8B C7B 0.969 1_555 1_555
C8B N6B 1.482 1_555 1_555
C9B N4B 1.506 1_555 1_555
C10B N4B 1.494 1_555 1_555
H13B C10B 0.901 1_555 1_555
H14B C10B 0.970 1_555 1_555
H15B C10B 0.998 1_555 1_555
H11B C9B 0.970 1_555 1_555
H12B C9B 0.970 1_555 1_555
H9B C8B 0.970 1_555 1_555
H10B C8B 0.971 1_555 1_555
C12B N6B 1.501 1_555 1_555
H19B C12B 0.961 1_555 1_555
H20B C12B 1.000 1_555 1_555
H21B C12B 1.017 1_555 1_555
H3B C5B 0.970 1_555 1_555
H4B C5B 0.969 1_555 1_555
H1B C4B 0.971 1_555 1_555
H2B C4B 0.971 1_555 1_555
C15B C14 1.534 1_555 1_555
N8B Ni1 2.063 1_555 1_555
N7B Ni1 2.073 1_555 1_555
C13B N7B 1.479 1_555 1_555
C14B C15 1.534 1_555 1_555
H26B C14B 0.970 1_555 1_555
H27B C14B 0.969 1_555 1_555
H24B C13B 0.970 1_555 1_555
H25B C13B 0.970 1_555 1_555
C17B N7B 1.471 1_555 1_555
C16B N8B 1.479 1_555 1_555
H23B N8B 0.833 1_555 1_555
H30B C16B 0.968 1_555 1_555
H31B C16B 0.967 1_555 1_555
H32B C17B 0.970 1_555 1_555
H33B C17B 0.970 1_555 1_555
H22B N7B 0.890 1_555 1_555
H28B C15B 0.970 1_555 1_555
H29B C15B 0.969 1_555 1_555
C4 C5 1.517 1_555 1_555
C6 C7 1.513 1_555 1_555
C8 C9 1.508 1_555 1_555
C16 C17 1.510 1_555 1_555
C5B N5B 1.514 1_555 1_555
C7B C6B 1.513 1_555 1_555
C8B C9B 1.508 1_555 1_555
C15B N8B 1.469 1_555 1_555
C13B C14B 1.510 1_555 1_555
C17B C16B 1.510 1_555 1_555
#END

data_CSD_CIF_XOXBUI
_audit_creation_date 2009-09-21
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD XOXBUI
_database_code_depnum_ccdc_archive 'CCDC 711854'
_chemical_formula_sum 'C75 H166 N7 O63 P2 V3 W15'
_chemical_formula_moiety
;
4(C16 H36 N1 1+),C7 H14 N1 O62 P2 V3 W15 4-,2(C2 H3 N1),H2 O1
;
_journal_coden_Cambridge 179
_journal_volume 48
_journal_year 2009
_journal_page_first 2035
_journal_name_full 'Angew.Chem.,Int.Ed. '
loop_
_publ_author_name
"Joaquim Li"
"I.Huth"
"L.-M.Chamoreau"
"B.Hasenknopf"
"E.Lacote"
"S.Thorimbert"
"M.Malacria"
_chemical_name_systematic
;
tetrakis(Tetra-n-butylammonium) (hydrogen 
bis(μ₉-phosphato)-(μ₃-2-(acetylamino)-2-ethylpropane-1,3-diolato-O,O,O',
O',O'',O'')-tritriacontakis(μ₂-oxo)-octadecaoxo-pentadeca-tungsten-tri-vana
dium) acetonitrile solvate monohydrate
;
_cell_volume  26173.816
_exptl_crystal_colour 'yellow'
_exptl_crystal_density_diffrn 2.612
_exptl_special_details
;
moisture-sensitive
The authors state the structure refinement has one positive charge missing, 
but it was not possible to locate any other cation. As such, a charge 
balancing proton has been placed in an arbitrary position on the Keggin in 
the 2D representation
;
_exptl_crystal_description 'parallelepiped'
_diffrn_ambient_temperature 200
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.0389
_refine_ls_wR_factor_gt 0.0389
_symmetry_cell_setting orthorhombic
_symmetry_space_group_name_H-M 'I b a 2'
_symmetry_Int_Tables_number 45
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,z
3 -x,y,1/2+z
4 x,-y,1/2+z
5 1/2+x,1/2+y,1/2+z
6 1/2-x,1/2-y,1/2+z
7 1/2-x,1/2+y,z
8 1/2+x,1/2-y,z
_cell_length_a 54.295(9)
_cell_length_b 24.895(3)
_cell_length_c 19.364(3)
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 8
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
N 0.68
O 0.68
P 1.05
V 1.32
W 1.41
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
O1 O 0.9081(8) 0.6574(16) 0.952(2)
V1 V 0.78633(4) 0.67565(7) 0.74148(9)
V2 V 0.76309(4) 0.73696(7) 0.59946(9)
V3 V 0.78177(3) 0.82126(7) 0.72808(9)
W1 W 0.832580(9) 0.607756(17) 0.63810(2)
W2 W 0.808797(9) 0.666276(17) 0.49607(2)
W3 W 0.802920(9) 0.814964(17) 0.48827(2)
W4 W 0.824917(8) 0.892559(16) 0.61618(2)
W5 W 0.847282(10) 0.827359(18) 0.77744(2)
W6 W 0.852036(10) 0.692547(18) 0.78674(2)
W7 W 0.896466(9) 0.613550(17) 0.56240(2)
W8 W 0.872958(9) 0.671951(18) 0.41932(2)
W9 W 0.866855(9) 0.819627(18) 0.40949(2)
W10 W 0.888841(8) 0.896594(17) 0.53932(2)
W11 W 0.91166(1) 0.833903(19) 0.70018(2)
W12 W 0.916235(9) 0.698450(19) 0.70935(2)
W13 W 0.953312(9) 0.69446(2) 0.54493(3)
W14 W 0.929581(10) 0.75606(2) 0.40125(3)
W15 W 0.949944(9) 0.830657(19) 0.53834(3)
P1 P 0.82420(5) 0.74972(10) 0.63839(13)
P2 P 0.89400(5) 0.75594(11) 0.55477(14)
O2 O 0.77185(15) 0.6392(3) 0.7965(4)
O3 O 0.73540(14) 0.7315(3) 0.5701(4)
O4 O 0.76449(14) 0.8577(3) 0.7767(4)
O5 O 0.83192(15) 0.5426(3) 0.6643(4)
O6 O 0.79237(16) 0.6377(3) 0.4297(4)
O7 O 0.78567(15) 0.8316(3) 0.4161(4)
O8 O 0.81966(15) 0.9598(3) 0.6308(4)
O9 O 0.85027(16) 0.8732(3) 0.8438(4)
O10 O 0.85747(15) 0.6533(3) 0.8590(4)
O11 O 0.90479(16) 0.5479(3) 0.5742(4)
O12 O 0.86713(16) 0.6434(3) 0.3403(4)
O13 O 0.86004(16) 0.8380(3) 0.3258(4)
O14 O 0.89306(14) 0.9648(3) 0.5403(4)
O15 O 0.92491(17) 0.8818(3) 0.7530(4)
O16 O 0.93181(14) 0.6611(3) 0.7708(4)
O17 O 0.97962(15) 0.6558(3) 0.5526(5)
O18 O 0.9407(2) 0.7538(4) 0.3178(5)
O19 O 0.97336(17) 0.8762(3) 0.5400(5)
O20 O 0.75745(13) 0.6881(3) 0.6827(4)
O21 O 0.75379(12) 0.7933(3) 0.6724(4)
O22 O 0.77336(13) 0.7504(3) 0.7900(3)
O23 O 0.80150(14) 0.6298(3) 0.6879(4)
O24 O 0.77984(13) 0.6866(3) 0.5536(3)
O25 O 0.77637(13) 0.7918(3) 0.5463(3)
O26 O 0.79438(13) 0.8648(3) 0.6700(3)
O27 O 0.81150(12) 0.8169(3) 0.7817(3)
O28 O 0.81596(15) 0.6936(3) 0.7918(4)
O29 O 0.81215(14) 0.6050(3) 0.5562(4)
O30 O 0.80857(16) 0.7401(3) 0.4701(4)
O31 O 0.80416(12) 0.8818(3) 0.5366(3)
O32 O 0.84121(14) 0.8718(3) 0.6993(4)
O33 O 0.85198(13) 0.7621(3) 0.8296(4)
O34 O 0.84762(14) 0.6401(3) 0.7162(4)
O35 O 0.86198(14) 0.6076(3) 0.5892(4)
O36 O 0.84105(15) 0.6594(3) 0.4628(4)
O37 O 0.83561(14) 0.8279(3) 0.4510(3)
O38 O 0.85356(13) 0.8961(3) 0.5665(4)
O39 O 0.88141(16) 0.8249(3) 0.7480(4)
O40 O 0.88528(14) 0.7029(3) 0.7565(4)
O41 O 0.88665(15) 0.6103(3) 0.4675(4)
O42 O 0.86176(14) 0.7441(3) 0.4065(4)
O43 O 0.87796(14) 0.8877(3) 0.4447(3)
O44 O 0.89491(14) 0.8774(3) 0.6344(3)
O45 O 0.92489(14) 0.7698(3) 0.7398(4)
O46 O 0.90175(13) 0.6441(3) 0.6513(4)
O47 O 0.92766(14) 0.6411(3) 0.5361(4)
O48 O 0.90569(14) 0.6981(3) 0.4005(4)
O49 O 0.90179(13) 0.8026(3) 0.3931(4)
O50 O 0.92094(14) 0.8749(3) 0.5186(4)
O51 O 0.93827(15) 0.8307(3) 0.6315(4)
O52 O 0.94197(16) 0.7012(3) 0.6398(4)
O53 O 0.95198(13) 0.7048(3) 0.4472(4)
O54 O 0.94942(13) 0.8132(3) 0.4411(4)
O55 O 0.96770(15) 0.7652(3) 0.5540(4)
O56 O 0.79780(13) 0.7474(3) 0.6704(3)
O57 O 0.82872(14) 0.6971(3) 0.5973(4)
O58 O 0.82574(13) 0.7991(3) 0.5897(3)
O59 O 0.84355(13) 0.7552(2) 0.6987(4)
O60 O 0.88237(12) 0.7014(3) 0.5327(3)
O61 O 0.87960(12) 0.8044(3) 0.5254(4)
O62 O 0.89670(13) 0.7607(3) 0.6338(4)
O63 O 0.92070(13) 0.7584(3) 0.5232(4)
N1 N 0.73306(18) 0.7459(4) 0.8146(5)
H1 H 0.72230 0.74660 0.84730
C1 C 0.7551(2) 0.7504(4) 0.8336(6)
C2 C 0.7612(2) 0.7579(5) 0.9087(6)
H2 H 0.77870 0.76060 0.91420
H3 H 0.75520 0.72770 0.93460
H4 H 0.75350 0.79010 0.92540
C3 C 0.7323(2) 0.6874(4) 0.7077(6)
H5 H 0.73090 0.65850 0.74110
H6 H 0.72160 0.67860 0.66920
C4 C 0.72849(19) 0.7898(4) 0.6989(5)
H7 H 0.71720 0.79130 0.66010
H8 H 0.72540 0.82120 0.72740
C5 C 0.72257(19) 0.7393(4) 0.7416(5)
C6 C 0.6945(2) 0.7356(5) 0.7502(6)
H9 H 0.68730 0.72700 0.70570
H10 H 0.69080 0.70610 0.78120
C7 C 0.6822(3) 0.7857(6) 0.7775(7)
H11 H 0.66470 0.78000 0.78060
H12 H 0.68540 0.81520 0.74680
H13 H 0.68860 0.79390 0.82250
N2 N 0.7412(2) 0.9831(4) 0.6317(6)
C8 C 0.7423(2) 1.0329(5) 0.5848(8)
H14 H 0.72690 1.03530 0.55970
H15 H 0.74350 1.06450 0.61390
C9 C 0.7631(3) 1.0347(6) 0.5332(8)
H16 H 0.76110 1.00550 0.50040
H17 H 0.77860 1.02940 0.55710
C10 C 0.7638(3) 1.0897(6) 0.4930(8)
H18 H 0.74780 1.09680 0.47300
H19 H 0.76760 1.11850 0.52500
C11 C 0.7828(4) 1.0881(7) 0.4371(9)
H20 H 0.79810 1.07540 0.45580
H21 H 0.78510 1.12360 0.41870
H22 H 0.77750 1.06440 0.40110
C12 C 0.7640(2) 0.9816(5) 0.6772(7)
H23 H 0.76250 0.95100 0.70800
H24 H 0.77810 0.97500 0.64780
C13 C 0.7695(3) 1.0307(5) 0.7208(8)
H25 H 0.75460 1.04230 0.74410
H26 H 0.77500 1.05980 0.69120
C14 C 0.7895(3) 1.0184(6) 0.7747(8)
H27 H 0.78460 0.98730 0.80160
H28 H 0.80480 1.00990 0.75120
C15 C 0.7935(4) 1.0648(7) 0.8215(9)
H29 H 0.79840 1.09550 0.79490
H30 H 0.80610 1.05610 0.85420
H31 H 0.77840 1.07260 0.84560
C16 C 0.7186(2) 0.9893(6) 0.6750(7)
H32 H 0.70460 0.99450 0.64480
H33 H 0.72030 1.02130 0.70300
C17 C 0.7131(3) 0.9393(5) 0.7248(8)
H34 H 0.70440 0.91180 0.69900
H35 H 0.72850 0.92420 0.74050
C18 C 0.6975(3) 0.9554(6) 0.7878(9)
H36 H 0.68370 0.97720 0.77280
H37 H 0.69100 0.92330 0.80960
C19 C 0.7128(5) 0.9870(9) 0.8405(10)
H38 H 0.72890 0.97130 0.84420
H39 H 0.70480 0.98600 0.88470
H40 H 0.71430 1.02370 0.82560
C20 C 0.7410(3) 0.9309(5) 0.5913(7)
H41 H 0.74030 0.90120 0.62360
H42 H 0.75630 0.92790 0.56580
C21 C 0.7191(2) 0.9257(6) 0.5397(8)
H43 H 0.70370 0.92680 0.56480
H44 H 0.71940 0.95580 0.50780
C22 C 0.7209(3) 0.8734(6) 0.4993(8)
H45 H 0.72210 0.84350 0.53130
H46 H 0.73560 0.87370 0.47100
C23 C 0.6978(3) 0.8656(6) 0.4524(7)
H47 H 0.68390 0.85560 0.48030
H48 H 0.70100 0.83790 0.41920
H49 H 0.69420 0.89860 0.42870
N3 N 0.8973(2) 0.9656(4) 0.2384(6)
C24 C 0.9149(3) 0.9879(6) 0.1823(7)
H50 H 0.90510 0.99840 0.14270
H51 H 0.92270 1.02010 0.20030
C25 C 0.9346(3) 0.9510(7) 0.1582(9)
H52 H 0.92740 0.92060 0.13410
H53 H 0.94400 0.93760 0.19710
C26 C 0.9514(4) 0.9834(10) 0.1089(10)
H54 H 0.94250 0.99120 0.06670
H55 H 0.95560 1.01740 0.13050
C27 C 0.9745(6) 0.9536(13) 0.0916(16)
H56 H 0.97930 0.93170 0.13020
H57 H 0.98740 0.97870 0.08140
H58 H 0.97170 0.93110 0.05210
C28 C 0.9123(3) 0.9438(6) 0.3001(7)
H59 H 0.90090 0.93410 0.33670
H60 H 0.92060 0.91110 0.28560
C29 C 0.9310(3) 0.9809(7) 0.3289(7)
H61 H 0.92300 1.01350 0.34470
H62 H 0.94270 0.99060 0.29310
C30 C 0.9447(3) 0.9543(8) 0.3895(8)
H63 H 0.93320 0.94950 0.42750
H64 H 0.95020 0.91890 0.37520
C31 C 0.9665(3) 0.9860(9) 0.4147(10)
H65 H 0.97750 0.99290 0.37680
H66 H 0.97500 0.96580 0.44960
H67 H 0.96100 1.01950 0.43380
C32 C 0.8803(3) 1.0108(5) 0.2597(8)
H68 H 0.87200 1.02390 0.21870
H69 H 0.89040 1.04000 0.27730
C33 C 0.8606(3) 0.9975(6) 0.3144(7)
H70 H 0.84570 1.01720 0.30330
H71 H 0.85680 0.95950 0.31160
C34 C 0.8679(3) 1.0106(6) 0.3869(8)
H72 H 0.87360 1.04740 0.38950
H73 H 0.88130 0.98730 0.40120
C35 C 0.8455(3) 1.0027(7) 0.4364(9)
H74 H 0.83040 1.00640 0.41080
H75 H 0.84600 1.02930 0.47230
H76 H 0.84620 0.96750 0.45670
C36 C 0.8824(3) 0.9193(5) 0.2088(7)
H77 H 0.89380 0.89480 0.18660
H78 H 0.87500 0.90020 0.24710
C37 C 0.8626(3) 0.9322(6) 0.1584(9)
H79 H 0.86990 0.94700 0.11680
H80 H 0.85180 0.95910 0.17790
C38 C 0.8475(3) 0.8814(7) 0.1396(11)
H81 H 0.85810 0.85600 0.11610
H82 H 0.84170 0.86460 0.18180
C39 C 0.8252(4) 0.8941(9) 0.0931(10)
H83 H 0.81530 0.92140 0.11440
H84 H 0.81550 0.86220 0.08680
H85 H 0.83090 0.90670 0.04900
N4 N 0.9087(2) 0.4955(5) 0.7929(6)
C40 C 0.9231(3) 0.5344(7) 0.7434(9)
H86 H 0.91180 0.54860 0.70920
H87 H 0.92940 0.56450 0.77020
C41 C 0.9452(4) 0.5067(9) 0.7055(14)
H88 H 0.93930 0.47670 0.67820
H89 H 0.95700 0.49330 0.73890
C42 C 0.9579(3) 0.5499(9) 0.6569(14)
H90 H 0.95800 0.53650 0.60990
H91 H 0.94830 0.58270 0.65780
C43 C 0.9829(5) 0.5618(11) 0.6776(18)
H92 H 0.98320 0.57080 0.72580
H93 H 0.98890 0.59160 0.65110
H94 H 0.99310 0.53100 0.66950
C44 C 0.9249(4) 0.4745(9) 0.8499(11)
H95 H 0.93780 0.45260 0.82970
H96 H 0.91510 0.45140 0.87950
C45 C 0.9371(5) 0.5191(11) 0.8956(13)
H97 H 0.92430 0.54000 0.91750
H98 H 0.94640 0.54320 0.86570
C46 C 0.9550(6) 0.4970(13) 0.9534(15)
H99 H 0.94650 0.47060 0.98140
H100 H 0.96920 0.47980 0.93220
C47 C 0.9638(9) 0.5448(16) 1.000(2)
H101 H 0.98110 0.55030 0.99310
H102 H 0.96050 0.53660 1.04720
H103 H 0.95500 0.57670 0.98680
C48 C 0.8887(3) 0.5308(7) 0.8235(9)
H104 H 0.87890 0.54620 0.78650
H105 H 0.89620 0.56000 0.84900
C49 C 0.8718(4) 0.4989(8) 0.8719(10)
H106 H 0.86090 0.47720 0.84370
H107 H 0.88200 0.47440 0.89850
C50 C 0.8568(6) 0.5301(8) 0.9202(13)
H108 H 0.84500 0.55110 0.89380
H109 H 0.86740 0.55510 0.94440
C51 C 0.8427(4) 0.4975(8) 0.9731(11)
H110 H 0.83260 0.47150 0.95000
H111 H 0.83250 0.52090 1.00020
H112 H 0.85420 0.47930 1.00280
C52 C 0.8992(3) 0.4470(6) 0.7517(9)
H113 H 0.91320 0.42920 0.73120
H114 H 0.89190 0.42190 0.78420
C53 C 0.8808(4) 0.4569(6) 0.6959(8)
H115 H 0.86630 0.47430 0.71460
H116 H 0.88780 0.48000 0.66060
C54 C 0.8742(6) 0.4038(9) 0.6659(13)
H117 H 0.88910 0.38450 0.65380
H118 H 0.86540 0.38270 0.70010
C55 C 0.8587(7) 0.4097(11) 0.6039(16)
H119 H 0.84240 0.39650 0.61350
H120 H 0.86570 0.38960 0.56650
H121 H 0.85780 0.44700 0.59130
N5 N 0.9677(2) 0.7759(6) 0.9172(7)
C56 C 0.9413(4) 0.7953(7) 0.9099(9)
H122 H 0.93050 0.76540 0.92010
H123 H 0.93870 0.80490 0.86190
C57 C 0.9333(4) 0.8427(9) 0.9542(12)
H124 H 0.94310 0.87420 0.94320
H125 H 0.93550 0.83440 1.00280
C58 C 0.9051(4) 0.8536(9) 0.9383(12)
H126 H 0.90370 0.86830 0.89210
H127 H 0.89630 0.81960 0.93910
C59 C 0.8932(7) 0.8909(13) 0.9876(17)
H128 H 0.89910 0.88380 1.03340
H129 H 0.87570 0.88590 0.98620
H130 H 0.89710 0.92720 0.97510
C60 C 0.9857(5) 0.8174(11) 0.8844(14)
H131 H 0.98440 0.85020 0.91100
H132 H 1.00230 0.80380 0.89120
C61 C 0.9835(6) 0.8313(13) 0.8148(17)
H133 H 0.96790 0.84990 0.81090
H134 H 0.98160 0.79760 0.79020
C62 C 1.0022(8) 0.8651(16) 0.771(2)
H135 H 1.01700 0.87120 0.79790
H136 H 1.00670 0.84510 0.73000
C63 C 0.9911(11) 0.9182(18) 0.750(3)
H137 H 0.97510 0.92180 0.77050
H138 H 0.98980 0.91990 0.70090
H139 H 1.00150 0.94690 0.76630
C64 C 0.9693(3) 0.7235(6) 0.8773(9)
H140 H 0.96400 0.72980 0.83020
H141 H 0.95800 0.69780 0.89770
C65 C 0.9955(4) 0.6985(7) 0.8761(9)
H142 H 1.00740 0.72480 0.86010
H143 H 1.00020 0.68720 0.92220
C66 C 0.9951(5) 0.6520(9) 0.8293(12)
H144 H 0.99400 0.66400 0.78180
H145 H 0.98100 0.62960 0.83920
C67 C 1.0204(7) 0.6181(14) 0.8409(19)
H146 H 1.03390 0.63660 0.81940
H147 H 1.01870 0.58300 0.82070
H148 H 1.02350 0.61450 0.88950
C68 C 0.9756(4) 0.7688(8) 0.9965(11)
H149 H 0.99320 0.76200 0.99840
H150 H 0.97260 0.80230 1.02060
C69 C 0.9623(5) 0.7235(11) 1.0346(12)
H151 H 0.96730 0.68900 1.01590
H152 H 0.94460 0.72720 1.02860
C70 C 0.9690(6) 0.7263(12) 1.1138(13)
H153 H 0.96240 0.75850 1.13510
H154 H 0.98670 0.72510 1.12090
C71 C 0.9559(8) 0.6733(15) 1.143(2)
H155 H 0.93830 0.67740 1.13970
H156 H 0.96050 0.66800 1.19010
H157 H 0.96090 0.64290 1.11580
N6 N 0.6676(5) 0.7739(10) 0.5960(13)
C72 C 0.6663(5) 0.7512(9) 0.5472(15)
C73 C 0.6707(7) 0.7212(15) 0.482(2)
N7 N 0.8874(4) 0.7443(6) 0.2236(9)
C74 C 0.8990(5) 0.7647(9) 0.1733(13)
C75 C 0.9104(6) 0.7990(13) 0.1225(16)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
V1 O2 1.605 1_555 1_555
V2 O3 1.613 1_555 1_555
V3 O4 1.609 1_555 1_555
W1 O5 1.700 1_555 1_555
W2 O6 1.719 1_555 1_555
W3 O7 1.733 1_555 1_555
W4 O8 1.722 1_555 1_555
W5 O9 1.726 1_555 1_555
W6 O10 1.732 1_555 1_555
W7 O11 1.711 1_555 1_555
W8 O12 1.717 1_555 1_555
W9 O13 1.724 1_555 1_555
W10 O14 1.713 1_555 1_555
W11 O15 1.728 1_555 1_555
W12 O16 1.731 1_555 1_555
W13 O17 1.729 1_555 1_555
W14 O18 1.726 1_555 1_555
W15 O19 1.704 1_555 1_555
P1 O56 1.563 1_555 1_555
P2 O60 1.557 1_555 1_555
O20 V1 1.962 1_555 1_555
O21 V2 2.054 1_555 1_555
O22 V1 2.200 1_555 1_555
O23 V1 1.749 1_555 1_555
O24 V2 1.785 1_555 1_555
O25 V2 1.856 1_555 1_555
O26 V3 1.705 1_555 1_555
O27 V3 1.922 1_555 1_555
O28 V1 1.933 1_555 1_555
O29 W1 1.937 1_555 1_555
O30 W2 1.905 1_555 1_555
O31 W3 1.910 1_555 1_555
O32 W4 1.908 1_555 1_555
O33 W5 1.930 1_555 1_555
O34 W1 1.898 1_555 1_555
O35 W1 1.856 1_555 1_555
O36 W2 1.874 1_555 1_555
O37 W3 1.943 1_555 1_555
O38 W4 1.831 1_555 1_555
O39 W5 1.940 1_555 1_555
O40 W6 1.915 1_555 1_555
O41 W7 1.915 1_555 1_555
O42 W8 1.912 1_555 1_555
O43 W9 1.924 1_555 1_555
O44 W10 1.930 1_555 1_555
O45 W11 1.911 1_555 1_555
O46 W7 1.904 1_555 1_555
O47 W7 1.897 1_555 1_555
O48 W8 1.927 1_555 1_555
O49 W9 1.969 1_555 1_555
O50 W10 1.868 1_555 1_555
O51 W11 1.965 1_555 1_555
O52 W12 1.942 1_555 1_555
O53 W13 1.911 1_555 1_555
O54 W14 1.944 1_555 1_555
O55 W13 1.935 1_555 1_555
O56 V1 2.339 1_555 1_555
O57 W1 2.370 1_555 1_555
O58 W3 2.356 1_555 1_555
O59 W5 2.365 1_555 1_555
O60 W7 2.387 1_555 1_555
O61 W9 2.379 1_555 1_555
O62 W11 2.373 1_555 1_555
O63 W13 2.418 1_555 1_555
N1 H1 0.862 1_555 1_555
C1 O22 1.302 1_555 1_555
C2 C1 1.503 1_555 1_555
H2 C2 0.958 1_555 1_555
H3 C2 0.961 1_555 1_555
H4 C2 0.960 1_555 1_555
C3 O20 1.449 1_555 1_555
H5 C3 0.970 1_555 1_555
H6 C3 0.970 1_555 1_555
C4 O21 1.469 1_555 1_555
H7 C4 0.970 1_555 1_555
H8 C4 0.971 1_555 1_555
C5 N1 1.533 1_555 1_555
C6 C5 1.536 1_555 1_555
H9 C6 0.970 1_555 1_555
H10 C6 0.970 1_555 1_555
C7 C6 1.510 1_555 1_555
H11 C7 0.963 1_555 1_555
H12 C7 0.961 1_555 1_555
H13 C7 0.960 1_555 1_555
N2 C8 1.538 1_555 1_555
C8 H14 0.969 1_555 1_555
H15 C8 0.970 1_555 1_555
C9 C8 1.509 1_555 1_555
H16 C9 0.971 1_555 1_555
H17 C9 0.969 1_555 1_555
C10 C9 1.575 1_555 1_555
H18 C10 0.967 1_555 1_555
H19 C10 0.970 1_555 1_555
C11 C10 1.496 1_555 1_555
H20 C11 0.960 1_555 1_555
H21 C11 0.961 1_555 1_555
H22 C11 0.958 1_555 1_555
C12 N2 1.520 1_555 1_555
H23 C12 0.971 1_555 1_555
H24 C12 0.968 1_555 1_555
C13 C12 1.515 1_555 1_555
H25 C13 0.970 1_555 1_555
H26 C13 0.971 1_555 1_555
C14 C13 1.537 1_555 1_555
H27 C14 0.970 1_555 1_555
H28 C14 0.971 1_555 1_555
C15 C14 1.484 1_555 1_555
H29 C15 0.959 1_555 1_555
H30 C15 0.957 1_555 1_555
H31 C15 0.963 1_555 1_555
C16 N2 1.494 1_555 1_555
H32 C16 0.968 1_555 1_555
H33 C16 0.968 1_555 1_555
C17 C16 1.603 1_555 1_555
H34 C17 0.970 1_555 1_555
H35 C17 0.966 1_555 1_555
C18 C17 1.538 1_555 1_555
H36 C18 0.970 1_555 1_555
H37 C18 0.970 1_555 1_555
C19 C18 1.533 1_555 1_555
H38 C19 0.960 1_555 1_555
H39 C19 0.960 1_555 1_555
H40 C19 0.962 1_555 1_555
C20 N2 1.517 1_555 1_555
H41 C20 0.969 1_555 1_555
H42 C20 0.969 1_555 1_555
C21 C20 1.559 1_555 1_555
H43 C21 0.968 1_555 1_555
H44 C21 0.971 1_555 1_555
C22 C21 1.522 1_555 1_555
H45 C22 0.971 1_555 1_555
H46 C22 0.968 1_555 1_555
C23 C22 1.561 1_555 1_555
H47 C23 0.961 1_555 1_555
H48 C23 0.959 1_555 1_555
H49 C23 0.961 1_555 1_555
N3 C24 1.550 1_555 1_555
C24 H50 0.969 1_555 1_555
H51 C24 0.971 1_555 1_555
C25 C24 1.485 1_555 1_555
H52 C25 0.971 1_555 1_555
H53 C25 0.969 1_555 1_555
C26 C25 1.547 1_555 1_555
H54 C26 0.969 1_555 1_555
H55 C26 0.971 1_555 1_555
C27 C26 1.495 1_555 1_555
H56 C27 0.961 1_555 1_555
H57 C27 0.959 1_555 1_555
H58 C27 0.960 1_555 1_555
C28 N3 1.544 1_555 1_555
H59 C28 0.971 1_555 1_555
H60 C28 0.972 1_555 1_555
C29 C28 1.482 1_555 1_555
H61 C29 0.970 1_555 1_555
H62 C29 0.971 1_555 1_555
C30 C29 1.539 1_555 1_555
H63 C30 0.972 1_555 1_555
H64 C30 0.971 1_555 1_555
C31 C30 1.504 1_555 1_555
H65 C31 0.962 1_555 1_555
H66 C31 0.961 1_555 1_555
H67 C31 0.960 1_555 1_555
C32 N3 1.513 1_555 1_555
H68 C32 0.969 1_555 1_555
H69 C32 0.972 1_555 1_555
C33 C32 1.541 1_555 1_555
H70 C33 0.970 1_555 1_555
H71 C33 0.970 1_555 1_555
C34 C33 1.495 1_555 1_555
H72 C34 0.968 1_555 1_555
H73 C34 0.971 1_555 1_555
C35 C34 1.561 1_555 1_555
H74 C35 0.962 1_555 1_555
H75 C35 0.960 1_555 1_555
H76 C35 0.961 1_555 1_555
C36 N3 1.520 1_555 1_555
H77 C36 0.969 1_555 1_555
H78 C36 0.968 1_555 1_555
C37 C36 1.487 1_555 1_555
H79 C37 0.970 1_555 1_555
H80 C37 0.967 1_555 1_555
C38 C37 1.551 1_555 1_555
H81 C38 0.969 1_555 1_555
H82 C38 0.970 1_555 1_555
C39 C38 1.542 1_555 1_555
H83 C39 0.960 1_555 1_555
H84 C39 0.961 1_555 1_555
H85 C39 0.961 1_555 1_555
N4 C40 1.571 1_555 1_555
C40 H86 0.970 1_555 1_555
H87 C40 0.974 1_555 1_555
C41 C40 1.567 1_555 1_555
H88 C41 0.969 1_555 1_555
H89 C41 0.970 1_555 1_555
C42 C41 1.587 1_555 1_555
H90 C42 0.969 1_555 1_555
H91 C42 0.969 1_555 1_555
C43 C42 1.446 1_555 1_555
H92 C43 0.960 1_555 1_555
H93 C43 0.959 1_555 1_555
H94 C43 0.959 1_555 1_555
C44 N4 1.505 1_555 1_555
H95 C44 0.970 1_555 1_555
H96 C44 0.971 1_555 1_555
C45 C44 1.567 1_555 1_555
H97 C45 0.966 1_555 1_555
H98 C45 0.975 1_555 1_555
C46 C45 1.581 1_555 1_555
H99 C46 0.969 1_555 1_555
H100 C46 0.973 1_555 1_555
C47 C46 1.568 1_555 1_555
H101 C47 0.959 1_555 1_555
H102 C47 0.953 1_555 1_555
H103 C47 0.961 1_555 1_555
C48 N4 1.517 1_555 1_555
H104 C48 0.971 1_555 1_555
H105 C48 0.969 1_555 1_555
C49 C48 1.533 1_555 1_555
H106 C49 0.970 1_555 1_555
H107 C49 0.972 1_555 1_555
C50 C49 1.463 1_555 1_555
H108 C50 0.972 1_555 1_555
H109 C50 0.969 1_555 1_555
C51 C50 1.515 1_555 1_555
H110 C51 0.959 1_555 1_555
H111 C51 0.960 1_555 1_555
H112 C51 0.962 1_555 1_555
C52 N4 1.536 1_555 1_555
H113 C52 0.965 1_555 1_555
H114 C52 0.971 1_555 1_555
C53 C52 1.492 1_555 1_555
H115 C53 0.969 1_555 1_555
H116 C53 0.971 1_555 1_555
C54 C53 1.488 1_555 1_555
H117 C54 0.970 1_555 1_555
H118 C54 0.971 1_555 1_555
C55 C54 1.473 1_555 1_555
H119 C55 0.962 1_555 1_555
H120 C55 0.959 1_555 1_555
H121 C55 0.961 1_555 1_555
N5 C56 1.519 1_555 1_555
C56 H122 0.968 1_555 1_555
H123 C56 0.970 1_555 1_555
C57 C56 1.522 1_555 1_555
H124 C57 0.971 1_555 1_555
H125 C57 0.971 1_555 1_555
C58 C57 1.585 1_555 1_555
H126 C58 0.970 1_555 1_555
H127 C58 0.972 1_555 1_555
C59 C58 1.480 1_555 1_555
H128 C59 0.959 1_555 1_555
H129 C59 0.959 1_555 1_555
H130 C59 0.959 1_555 1_555
C60 N5 1.558 1_555 1_555
H131 C60 0.968 1_555 1_555
H132 C60 0.972 1_555 1_555
C61 C60 1.397 1_555 1_555
H133 C61 0.968 1_555 1_555
H134 C61 0.970 1_555 1_555
C62 C61 1.568 1_555 1_555
H135 C62 0.970 1_555 1_555
H136 C62 0.968 1_555 1_555
C63 C62 1.509 1_555 1_555
H137 C63 0.959 1_555 1_555
H138 C63 0.954 1_555 1_555
H139 C63 0.964 1_555 1_555
C64 N5 1.519 1_555 1_555
H140 C64 0.969 1_555 1_555
H141 C64 0.970 1_555 1_555
C65 C64 1.553 1_555 1_555
H142 C65 0.971 1_555 1_555
H143 C65 0.970 1_555 1_555
C66 C65 1.470 1_555 1_555
H144 C66 0.969 1_555 1_555
H145 C66 0.966 1_555 1_555
C67 C66 1.628 1_555 1_555
H146 C67 0.961 1_555 1_555
H147 C67 0.962 1_555 1_555
H148 C67 0.960 1_555 1_555
C68 N5 1.604 1_555 1_555
H149 C68 0.971 1_555 1_555
H150 C68 0.969 1_555 1_555
C69 C68 1.529 1_555 1_555
H151 C69 0.971 1_555 1_555
H152 C69 0.972 1_555 1_555
C70 C69 1.578 1_555 1_555
H153 C70 0.970 1_555 1_555
H154 C70 0.971 1_555 1_555
C71 C70 1.602 1_555 1_555
H155 C71 0.963 1_555 1_555
H156 C71 0.955 1_555 1_555
H157 C71 0.961 1_555 1_555
N6 C72 1.103 1_555 1_555
C72 C73 1.486 1_555 1_555
N7 C74 1.266 1_555 1_555
C74 C75 1.442 1_555 1_555
V2 O20 2.042 1_555 1_555
V2 O56 2.347 1_555 1_555
V3 O21 1.989 1_555 1_555
V3 O22 2.181 1_555 1_555
V3 O56 2.321 1_555 1_555
W1 O23 2.020 1_555 1_555
W2 O24 1.992 1_555 1_555
W2 O29 1.928 1_555 1_555
W2 O57 2.367 1_555 1_555
W3 O25 1.917 1_555 1_555
W3 O30 1.921 1_555 1_555
W4 O26 2.077 1_555 1_555
W4 O31 1.928 1_555 1_555
W4 O58 2.383 1_555 1_555
W5 O27 1.962 1_555 1_555
W5 O32 1.903 1_555 1_555
W6 O28 1.961 1_555 1_555
W6 O33 1.920 1_555 1_555
W6 O34 1.905 1_555 1_555
W6 O59 2.356 1_555 1_555
W7 O35 1.949 1_555 1_555
W8 O36 1.951 1_555 1_555
W8 O41 1.944 1_555 1_555
W8 O60 2.370 1_555 1_555
W9 O37 1.889 1_555 1_555
W9 O42 1.901 1_555 1_555
W10 O38 1.987 1_555 1_555
W10 O43 1.938 1_555 1_555
W10 O61 2.365 1_555 1_555
W11 O39 1.899 1_555 1_555
W11 O44 1.903 1_555 1_555
W12 O40 1.916 1_555 1_555
W12 O45 1.930 1_555 1_555
W12 O46 1.927 1_555 1_555
W12 O62 2.381 1_555 1_555
W13 O47 1.932 1_555 1_555
W13 O52 1.945 1_555 1_555
W14 O48 1.940 1_555 1_555
W14 O49 1.909 1_555 1_555
W14 O53 1.975 1_555 1_555
W14 O63 2.411 1_555 1_555
W15 O50 1.959 1_555 1_555
W15 O51 1.912 1_555 1_555
W15 O54 1.933 1_555 1_555
W15 O55 1.918 1_555 1_555
W15 O63 2.417 1_555 1_555
P1 O57 1.552 1_555 1_555
P1 O58 1.551 1_555 1_555
P1 O59 1.577 1_555 1_555
P2 O61 1.546 1_555 1_555
P2 O62 1.542 1_555 1_555
P2 O63 1.574 1_555 1_555
N1 C1 1.257 1_555 1_555
C3 C5 1.543 1_555 1_555
C4 C5 1.539 1_555 1_555
#END

data_CSD_CIF_XOXHUP
_audit_creation_date 2014-11-22
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD XOXHUP
_database_code_depnum_ccdc_archive 'CCDC 957787'
_chemical_formula_sum 'C44.5 H43 Cl2 Dy1 F18 N4 O10'
_chemical_formula_moiety
;
C41 H35 Cl2 Dy1 F18 N4 O10,0.5(C7 H16)
;
_journal_coden_Cambridge 119
_journal_volume 1081
_journal_year 2015
_journal_page_first 348
_journal_name_full 'J.Mol.Struct. '
loop_
_publ_author_name
"Chen-Xi Zhang"
"Xue-Mei Qiao"
"Yu-Kun Kong"
"Bingwu Wang"
"Yu-Ying Zhang"
"Qing-Lun Wang"
_chemical_name_systematic
;
tris(1,1,1,5,5,5-hexafluoroacetylacetonato)-bis(2-(4-chlorophenyl)-4,4,5,5-tet
ramethyl-4,5-dihydro-1H-imidazol 3-oxide-1-oxidanyl radical)-dysprosium 
heptane solvate
;
_cell_volume   2686.593
_exptl_crystal_colour 'colorless'
_exptl_crystal_density_diffrn 1.693
_exptl_crystal_description 'Prism'
_diffrn_ambient_temperature 113
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.0377
_refine_ls_wR_factor_gt 0.0377
_symmetry_cell_setting triclinic
_symmetry_space_group_name_H-M 'P -1'
_symmetry_Int_Tables_number 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,-z
_cell_length_a 11.426(4)
_cell_length_b 12.764(4)
_cell_length_c 19.224(7)
_cell_angle_alpha 91.263(6)
_cell_angle_beta 105.548(8)
_cell_angle_gamma 95.243(7)
_cell_formula_units_Z 2
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
Cl 0.99
Dy 1.92
F 0.64
N 0.68
O 0.68
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Dy1 Dy 0.98063(2) 0.72672(2) 0.72309(2)
Cl1 Cl 0.43130(8) 0.78489(6) 0.45928(4)
Cl2 Cl 1.39237(10) 0.84419(10) 1.08108(5)
F1 F 1.1548(2) 0.62064(17) 0.97356(10)
F2 F 1.0788(2) 0.73091(15) 1.03052(9)
F3 F 0.9619(2) 0.60478(16) 0.96367(10)
F4 F 0.61257(17) 0.98815(16) 0.58966(11)
F5 F 0.80041(18) 1.04829(14) 0.62146(11)
F6 F 0.73524(19) 0.93608(15) 0.53301(10)
F7 F 1.10425(18) 0.56572(14) 0.47405(10)
F8 F 1.13304(18) 0.73352(14) 0.49461(10)
F9 F 0.95034(19) 0.65481(15) 0.46496(9)
N1 N 0.8027(2) 0.49069(17) 0.70064(12)
N2 N 0.6274(2) 0.40267(18) 0.69332(13)
N3 N 1.2019(2) 0.92493(17) 0.71974(12)
N4 N 1.2973(2) 1.07812(19) 0.75766(14)
O1 O 0.88640(16) 0.55785(13) 0.6882(1)
O2 O 0.51397(18) 0.37031(16) 0.67054(12)
O3 O 1.15743(16) 0.82575(13) 0.71663(10)
O4 O 1.3593(2) 1.15528(19) 0.79823(13)
O5 O 1.03543(17) 0.69228(14) 0.84493(10)
O6 O 0.98693(17) 0.88778(14) 0.78736(10)
O7 O 1.13668(16) 0.61441(14) 0.7397(1)
O8 O 1.00197(16) 0.68835(13) 0.6066(1)
O9 O 0.85067(16) 0.83075(13) 0.64556(9)
O10 O 0.79497(17) 0.71672(14) 0.75846(10)
C1 C 0.6840(3) 0.4855(2) 0.66776(15)
C2 C 0.6224(2) 0.5568(2) 0.61450(15)
C3 C 0.6759(3) 0.5980(2) 0.56332(15)
H1 H 0.75380 0.57940 0.56160
C4 C 0.6158(3) 0.6666(2) 0.51435(15)
H2 H 0.65170 0.69400 0.47840
C5 C 0.5043(3) 0.6949(2) 0.51792(15)
C6 C 0.4496(3) 0.6549(2) 0.56894(16)
H3 H 0.37270 0.67520 0.57110
C7 C 0.5081(2) 0.5850(2) 0.61671(15)
H4 H 0.47040 0.55580 0.65130
C8 C 0.8361(3) 0.3970(2) 0.74531(15)
C9 C 0.9352(3) 0.4321(2) 0.81421(15)
H5 H 1.00990 0.45890 0.80190
H6 H 0.95160 0.37210 0.84510
H7 H 0.90780 0.48790 0.84000
C10 C 0.8825(3) 0.3215(2) 0.69800(16)
H8 H 0.81810 0.30160 0.65340
H9 H 0.90490 0.25820 0.72430
H10 H 0.95420 0.35630 0.68610
C11 C 0.7109(3) 0.3574(2) 0.75660(15)
C12 C 0.6853(3) 0.4074(2) 0.82317(15)
H11 H 0.70440 0.48400 0.82430
H12 H 0.73610 0.37940 0.86690
H13 H 0.59890 0.39100 0.82110
C13 C 0.6825(3) 0.2385(2) 0.75426(16)
H14 H 0.60140 0.22130 0.76150
H15 H 0.74390 0.20880 0.79260
H16 H 0.68400 0.20860 0.70710
C14 C 1.2637(2) 0.9812(2) 0.77843(15)
C15 C 1.2946(3) 0.9468(2) 0.85253(16)
C16 C 1.3069(3) 1.0197(3) 0.90996(17)
H17 H 1.29490 1.09130 0.90070
C17 C 1.3366(3) 0.9875(3) 0.98049(19)
H18 H 1.34410 1.03650 1.01970
C18 C 1.3549(3) 0.8844(4) 0.99292(19)
C19 C 1.3443(3) 0.8102(3) 0.93705(19)
H19 H 1.35840 0.73920 0.94710
C20 C 1.3130(3) 0.8417(3) 0.86638(18)
H20 H 1.30390 0.79180 0.82740
C21 C 1.2082(2) 0.9777(2) 0.65149(15)
C22 C 1.0902(2) 0.9543(2) 0.59243(14)
H21 H 1.07760 0.87880 0.57870
H22 H 1.09460 0.99460 0.55020
H23 H 1.02200 0.97420 0.61000
C23 C 1.3144(3) 0.9314(2) 0.63022(16)
H24 H 1.39050 0.95040 0.66820
H25 H 1.32220 0.95980 0.58460
H26 H 1.29810 0.85450 0.62440
C24 C 1.2367(3) 1.0941(2) 0.68035(16)
C25 C 1.1224(3) 1.1484(2) 0.67956(17)
H27 H 1.06940 1.10370 0.70180
H28 H 1.07820 1.15990 0.62950
H29 H 1.14620 1.21630 0.70680
C26 C 1.3212(3) 1.1611(2) 0.64667(16)
H30 H 1.33890 1.23170 0.67050
H31 H 1.28190 1.16650 0.59510
H32 H 1.39750 1.12860 0.65260
C27 C 1.0583(4) 0.6738(3) 0.96809(18)
C28 C 1.0351(3) 0.7419(2) 0.90205(16)
C29 C 1.0143(3) 0.8462(2) 0.90967(16)
H33 H 1.01500 0.87430 0.95600
C30 C 0.9923(3) 0.9106(2) 0.85129(16)
C31 C 0.9683(4) 1.0255(3) 0.8661(2)
F10 F 0.8523(3) 1.0335(3) 0.8530(2)
F11 F 1.0231(3) 1.06265(19) 0.93317(11)
F12 F 1.0119(3) 1.09123(19) 0.82441(16)
C32 C 0.7256(3) 0.9620(2) 0.59830(18)
C33 C 0.7579(3) 0.8728(2) 0.64998(15)
C34 C 0.6852(3) 0.8511(2) 0.69611(16)
H34 H 0.61710 0.88990 0.69330
C35 C 0.7094(3) 0.7738(2) 0.74629(16)
C36 C 0.6211(4) 0.7560(3) 0.7942(3)
F13 F 0.5108(3) 0.7838(4) 0.7647(2)
F14 F 0.6650(4) 0.8119(4) 0.8555(2)
F15 F 0.6069(4) 0.6566(2) 0.8096(2)
C37 C 1.2634(5) 0.4802(5) 0.7286(4)
F16 F 1.2228(10) 0.4201(9) 0.7748(5)
F17 F 1.3718(3) 0.5289(3) 0.7648(5)
F18 F 1.2842(7) 0.4159(4) 0.6788(4)
C38 C 1.1811(3) 0.5652(2) 0.69757(19)
C39 C 1.1590(3) 0.5736(2) 0.62335(18)
H35 H 1.20410 0.53520 0.59840
C40 C 1.0732(3) 0.6362(2) 0.58407(17)
C41 C 1.0638(3) 0.6467(3) 0.50347(19)
C42 C 0.2100(11) 0.3114(19) -0.0477(16)
H36 H 0.17890 0.23670 -0.05190
H37 H 0.16420 0.34720 -0.08940
H38 H 0.20000 0.34370 -0.00320
C43 C 0.3446(13) 0.3216(12) -0.0456(10)
H39 H 0.35440 0.33920 -0.09370
H40 H 0.37920 0.25410 -0.03250
C44 C 0.4127(13) 0.4104(13) 0.0116(8)
H41 H 0.35450 0.45830 0.02070
H42 H 0.45240 0.37950 0.05770
C45 C 0.5086(15) 0.4707(14) -0.0185(8)
H43 H 0.56430 0.42130 -0.02890
H44 H 0.46750 0.50120 -0.06450
C46 C 0.5818(17) 0.5576(15) 0.0337(11)
H45 H 0.61000 0.52940 0.08230
H46 H 0.52890 0.61370 0.03710
C47 C 0.6921(14) 0.6049(15) 0.0106(10)
H47 H 0.66530 0.62670 -0.03990
H48 H 0.74990 0.55110 0.01240
C48 C 0.756(3) 0.700(2) 0.0600(18)
H49 H 0.84510 0.69780 0.07120
H50 H 0.73130 0.69860 0.10480
H51 H 0.73440 0.76490 0.03560
C49? C 0.9477(17) 1.0156(10) 0.8599(10)
F19? F 0.8520(17) 1.043(2) 0.8084(10)
F20? F 0.917(2) 1.0343(13) 0.9216(9)
F21? F 1.0359(17) 1.0941(15) 0.8611(11)
C50? C 0.6387(17) 0.7636(16) 0.8013(9)
F22? F 0.567(2) 0.8411(16) 0.8038(18)
F23? F 0.699(2) 0.754(2) 0.8708(10)
F24? F 0.560(2) 0.6758(17) 0.7854(13)
C51? C 1.2751(10) 0.5017(12) 0.7466(7)
F25? F 1.206(2) 0.4263(19) 0.7696(12)
F26? F 1.3574(8) 0.5454(7) 0.8067(9)
F27? F 1.3405(14) 0.4496(12) 0.7108(9)
C52? C 0.256(2) 0.2824(13) -0.0206(11)
H52? H 0.21200 0.28280 0.01680
H53? H 0.33370 0.25280 -0.00160
H54? H 0.20640 0.23940 -0.06290
C53? C 0.2806(11) 0.3971(12) -0.0427(10)
H55? H 0.24440 0.40280 -0.09520
H56? H 0.24410 0.44670 -0.01630
C54? C 0.4193(13) 0.4230(12) -0.0235(15)
H57? H 0.45720 0.38130 0.01790
H58? H 0.44850 0.40080 -0.06500
C55? C 0.4620(11) 0.5376(11) -0.0044(11)
H59? H 0.43760 0.55990 0.03890
H60? H 0.42290 0.58050 -0.04480
C56? C 0.6002(11) 0.5561(11) 0.0106(14)
H61? H 0.62590 0.52010 -0.02820
H62? H 0.63910 0.52520 0.05690
C57? C 0.6442(13) 0.6747(12) 0.0147(10)
H63? H 0.65840 0.69560 -0.03190
H64? H 0.58170 0.71690 0.02500
C58? C 0.764(2) 0.694(2) 0.0758(14)
H65? H 0.82510 0.73660 0.05840
H66? H 0.79410 0.62630 0.09070
H67? H 0.74870 0.73130 0.11710
C42A C 0.7900(11) 0.6886(19) 0.0477(16)
H36A H 0.82110 0.76330 0.05190
H37A H 0.83580 0.65280 0.08940
H38A H 0.80000 0.65630 0.00320
C43A C 0.6554(13) 0.6784(12) 0.0456(10)
H39A H 0.64560 0.66080 0.09370
H40A H 0.62080 0.74590 0.03250
C44A C 0.5873(13) 0.5896(13) -0.0116(8)
H41A H 0.64550 0.54170 -0.02070
H42A H 0.54760 0.62050 -0.05770
C45A C 0.4914(15) 0.5293(14) 0.0185(8)
H43A H 0.43570 0.57870 0.02890
H44A H 0.53250 0.49880 0.06450
C46A C 0.4182(17) 0.4424(15) -0.0337(11)
H45A H 0.39000 0.47060 -0.08230
H46A H 0.47110 0.38630 -0.03710
C47A C 0.3079(14) 0.3951(15) -0.0106(10)
H47A H 0.33470 0.37330 0.03990
H48A H 0.25010 0.44890 -0.01240
C48A C 0.244(3) 0.300(2) -0.0600(18)
H49A H 0.15490 0.30220 -0.07120
H50A H 0.26870 0.30140 -0.10480
H51A H 0.26560 0.23510 -0.03560
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Dy1 O1 2.320 1_555 1_555
Cl1 C5 1.736 1_555 1_555
Cl2 C18 1.735 1_555 1_555
F1 C27 1.329 1_555 1_555
F2 C27 1.344 1_555 1_555
F3 C27 1.329 1_555 1_555
F4 C32 1.332 1_555 1_555
F5 C32 1.321 1_555 1_555
F6 C32 1.326 1_555 1_555
F7 C41 1.343 1_555 1_555
F8 C41 1.343 1_555 1_555
F9 C41 1.324 1_555 1_555
N1 O1 1.299 1_555 1_555
N2 O2 1.278 1_555 1_555
N3 O3 1.314 1_555 1_555
N4 O4 1.274 1_555 1_555
O3 Dy1 2.317 1_555 1_555
O5 Dy1 2.320 1_555 1_555
O6 Dy1 2.360 1_555 1_555
O7 Dy1 2.349 1_555 1_555
O8 Dy1 2.362 1_555 1_555
O9 Dy1 2.335 1_555 1_555
O10 Dy1 2.389 1_555 1_555
C1 N1 1.329 1_555 1_555
C2 C1 1.464 1_555 1_555
C3 C2 1.380 1_555 1_555
H1 C3 0.951 1_555 1_555
C4 C3 1.387 1_555 1_555
H2 C4 0.951 1_555 1_555
C5 C4 1.374 1_555 1_555
C6 C5 1.380 1_555 1_555
H3 C6 0.950 1_555 1_555
C7 C2 1.397 1_555 1_555
H4 C7 0.950 1_555 1_555
C8 N1 1.505 1_555 1_555
C9 C8 1.521 1_555 1_555
H5 C9 0.980 1_555 1_555
H6 C9 0.980 1_555 1_555
H7 C9 0.980 1_555 1_555
C10 C8 1.533 1_555 1_555
H8 C10 0.979 1_555 1_555
H9 C10 0.980 1_555 1_555
H10 C10 0.979 1_555 1_555
C11 N2 1.495 1_555 1_555
C12 C11 1.526 1_555 1_555
H11 C12 0.981 1_555 1_555
H12 C12 0.980 1_555 1_555
H13 C12 0.980 1_555 1_555
C13 C11 1.520 1_555 1_555
H14 C13 0.980 1_555 1_555
H15 C13 0.981 1_555 1_555
H16 C13 0.981 1_555 1_555
C14 N3 1.316 1_555 1_555
C15 C14 1.460 1_555 1_555
C16 C15 1.397 1_555 1_555
H17 C16 0.950 1_555 1_555
C17 C16 1.388 1_555 1_555
H18 C17 0.949 1_555 1_555
C18 C17 1.367 1_555 1_555
C19 C18 1.389 1_555 1_555
H19 C19 0.950 1_555 1_555
C20 C15 1.397 1_555 1_555
H20 C20 0.950 1_555 1_555
C21 N3 1.504 1_555 1_555
C22 C21 1.512 1_555 1_555
H21 C22 0.981 1_555 1_555
H22 C22 0.981 1_555 1_555
H23 C22 0.979 1_555 1_555
C23 C21 1.541 1_555 1_555
H24 C23 0.980 1_555 1_555
H25 C23 0.979 1_555 1_555
H26 C23 0.980 1_555 1_555
C24 N4 1.489 1_555 1_555
C25 C24 1.530 1_555 1_555
H27 C25 0.981 1_555 1_555
H28 C25 0.981 1_555 1_555
H29 C25 0.980 1_555 1_555
C26 C24 1.514 1_555 1_555
H30 C26 0.981 1_555 1_555
H31 C26 0.979 1_555 1_555
H32 C26 0.980 1_555 1_555
C27 C28 1.532 1_555 1_555
C28 O5 1.257 1_555 1_555
C29 C28 1.385 1_555 1_555
H33 C29 0.951 1_555 1_555
C30 O6 1.241 1_555 1_555
C31 C30 1.551 1_555 1_555
F10 C31 1.295 1_555 1_555
F11 C31 1.329 1_555 1_555
F12 C31 1.327 1_555 1_555
C32 C33 1.533 1_555 1_555
C33 O9 1.253 1_555 1_555
C34 C33 1.384 1_555 1_555
H34 C34 0.950 1_555 1_555
C35 O10 1.248 1_555 1_555
C36 C35 1.544 1_555 1_555
F13 C36 1.320 1_555 1_555
F14 C36 1.315 1_555 1_555
F15 C36 1.315 1_555 1_555
C37 F16 1.334 1_555 1_555
F17 C37 1.335 1_555 1_555
F18 C37 1.330 1_555 1_555
C38 O7 1.251 1_555 1_555
C39 C38 1.389 1_555 1_555
H35 C39 0.951 1_555 1_555
C40 O8 1.252 1_555 1_555
C41 C40 1.534 1_555 1_555
C42 H36 0.980 1_555 1_555
H37 C42 0.980 1_555 1_555
H38 C42 0.980 1_555 1_555
C43 C42 1.521 1_555 1_555
H39 C43 0.989 1_555 1_555
H40 C43 0.990 1_555 1_555
C44 C43 1.557 1_555 1_555
H41 C44 0.989 1_555 1_555
H42 C44 0.990 1_555 1_555
C45 C44 1.528 1_555 1_555
H43 C45 0.989 1_555 1_555
H44 C45 0.990 1_555 1_555
C46 C45 1.506 1_555 1_555
H45 C46 0.990 1_555 1_555
H46 C46 0.990 1_555 1_555
C47 C46 1.524 1_555 1_555
H47 C47 0.991 1_555 1_555
H48 C47 0.990 1_555 1_555
C48 C47 1.524 1_555 1_555
H49 C48 0.986 1_555 1_555
H50 C48 0.976 1_555 1_555
H51 C48 0.980 1_555 1_555
C42A H36A 0.980 1_555 1_555
H37A C42A 0.980 1_555 1_555
H38A C42A 0.980 1_555 1_555
C43A C42A 1.521 1_555 1_555
H39A C43A 0.989 1_555 1_555
H40A C43A 0.990 1_555 1_555
C44A C43A 1.557 1_555 1_555
H41A C44A 0.989 1_555 1_555
H42A C44A 0.990 1_555 1_555
C45A C44A 1.528 1_555 1_555
H43A C45A 0.989 1_555 1_555
H44A C45A 0.990 1_555 1_555
C46A C45A 1.506 1_555 1_555
H45A C46A 0.990 1_555 1_555
H46A C46A 0.990 1_555 1_555
C47A C46A 1.524 1_555 1_555
H47A C47A 0.991 1_555 1_555
H48A C47A 0.990 1_555 1_555
C48A C47A 1.524 1_555 1_555
H49A C48A 0.986 1_555 1_555
H50A C48A 0.976 1_555 1_555
H51A C48A 0.980 1_555 1_555
N2 C1 1.359 1_555 1_555
N4 C14 1.362 1_555 1_555
C6 C7 1.379 1_555 1_555
C8 C11 1.545 1_555 1_555
C19 C20 1.387 1_555 1_555
C21 C24 1.549 1_555 1_555
C29 C30 1.388 1_555 1_555
C34 C35 1.389 1_555 1_555
C37 C38 1.527 1_555 1_555
C39 C40 1.394 1_555 1_555
#END

data_CSD_CIF_XOZTAH
_audit_creation_date 2002-11-19
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD XOZTAH
_database_code_depnum_ccdc_archive 'CCDC 194566'
_chemical_formula_sum 'C49 H62 Au2 N6 O8 P2 S2'
_chemical_formula_moiety
;
C35 H32 Au2 N4 O4 P2 S2,2(C4 H8 O1),2(C3 H7 N1 O1)
;
_journal_coden_Cambridge 9
_journal_volume 41
_journal_year 2002
_journal_page_first 4590
_journal_name_full 'Inorg.Chem. '
loop_
_publ_author_name
"W.J.Hunks"
"M.C.Jennings"
"R.J.Puddephatt"
_chemical_name_systematic
;
(μ₂-1,3-bis(Diphenylphosphino)propane-P,P')-bis(6-hydroxy-4-oxo-3-hydropyri
dimine-2-thiolato-S)-di-gold(i) dimethylformamide tetrahydrofuran solvate
;
_cell_volume   5161.417
_exptl_crystal_colour 'orange'
_exptl_crystal_density_diffrn 1.769
_exptl_crystal_description 'plate'
_exptl_crystal_preparation 'tetrahydrofuran/dimethylformamide/methanol'
_diffrn_ambient_temperature 150
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.049
_refine_ls_wR_factor_gt 0.049
_symmetry_cell_setting orthorhombic
_symmetry_space_group_name_H-M 'P b c n'
_symmetry_Int_Tables_number 60
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2+x,1/2+y,1/2-z
3 x,-y,1/2+z
4 1/2-x,1/2+y,z
5 -x,-y,-z
6 -1/2-x,-1/2-y,-1/2+z
7 -x,y,-1/2-z
8 -1/2+x,-1/2-y,-z
_cell_length_a 19.5868(6)
_cell_length_b 11.8261(3)
_cell_length_c 22.2825(6)
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
Au 1.35
N 0.68
O 0.68
P 1.05
S 1.02
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Au1 Au 0.419472(13) 1.15322(2) 0.254884(12)
P1 P 0.43677(10) 1.01431(14) 0.32348(8)
S1 S 0.39056(9) 1.29741(14) 0.18946(9)
C1 C 0.3023(3) 1.2855(5) 0.1832(3)
N1 N 0.2702(3) 1.1863(4) 0.1829(3)
H1? H 0.29440 1.12390 0.18620
C2 C 0.1978(4) 1.1778(6) 0.1774(4)
O1 O 0.1727(3) 1.0811(4) 0.1800(3)
H2 H 0.17400 1.05780 0.21560
C3 C 0.1627(4) 1.2776(6) 0.1679(4)
H3 H 0.11490 1.27490 0.16080
C4 C 0.1954(3) 1.3817(5) 0.1685(3)
O2 O 0.1689(3) 1.4789(4) 0.1635(3)
H4? H 0.12870 1.47260 0.15070
N2 N 0.2668(3) 1.3798(5) 0.1765(3)
H5 H 0.28890 1.44460 0.17700
C5 C 0.3589(2) 0.9318(4) 0.3316(3)
C6 C 0.2971(2) 0.9785(4) 0.3137(3)
H6 H 0.29570 1.05300 0.29780
C7 C 0.2372(2) 0.9162(5) 0.3192(3)
H7 H 0.19490 0.94810 0.30700
C8 C 0.2392(2) 0.8072(5) 0.3425(3)
H8 H 0.19830 0.76470 0.34620
C9 C 0.3011(3) 0.7606(4) 0.3604(3)
H9 H 0.30250 0.68610 0.37630
C10 C 0.3610(2) 0.8228(4) 0.3549(3)
H10 H 0.40320 0.79090 0.36710
C11 C 0.4572(3) 1.0709(5) 0.3973(2)
C12 C 0.5246(2) 1.0824(5) 0.4158(2)
H11 H 0.56060 1.05580 0.39110
C13 C 0.5393(3) 1.1329(5) 0.4707(3)
H12 H 0.58540 1.14080 0.48340
C14 C 0.4866(4) 1.1719(5) 0.5070(2)
H13 H 0.49660 1.20650 0.54440
C15 C 0.4192(3) 1.1604(5) 0.4884(2)
H14 H 0.38320 1.18710 0.51320
C16 C 0.4045(2) 1.1099(5) 0.4336(3)
H15 H 0.35840 1.10210 0.42090
C17 C 0.5047(3) 0.9138(6) 0.3082(3)
H16 H 0.54850 0.95550 0.30810
H17 H 0.50650 0.85940 0.34200
C18 C 0.50000 0.8465(8) 0.25000
H18 H 0.45940 0.79680 0.25250
H19 H 0.54060 0.79680 0.24750
O3 O 0.4995(6) 1.6652(11) 0.1264(6)
C19 C 0.4960(11) 1.5762(13) 0.1056(8)
H20 H 0.47400 1.55770 0.06880
N3 N 0.5280(9) 1.5035(14) 0.1417(8)
C20 C 0.533(3) 1.540(5) 0.2032(13)
H21 H 0.55690 1.48260 0.22680
H22 H 0.48700 1.55130 0.21960
H23 H 0.55830 1.61160 0.20510
C21 C 0.5479(9) 1.3972(16) 0.1251(10)
H24 H 0.57130 1.36050 0.15870
H25 H 0.57890 1.40210 0.09070
H26 H 0.50760 1.35270 0.11390
C22 C 0.3560(14) 0.549(3) 0.5056(19)
H27 H 0.40350 0.55260 0.49720
C23 C 0.2458(13) 0.4853(15) 0.5077(10)
H28 H 0.20370 0.44720 0.51420
O4 O 0.2563(9) 0.6073(15) 0.4896(12)
C24 C 0.3132(13) 0.6369(19) 0.5136(8)
H29 H 0.32310 0.70660 0.53300
C25 C 0.3128(13) 0.4402(18) 0.5128(11)
H30 H 0.32710 0.36430 0.51900
C17F C 0.4953(3) 0.9138(6) 0.1918(3)
P1F P 0.56323(10) 1.01431(14) 0.17652(8)
Au1F Au 0.580528(13) 1.15322(2) 0.245116(12)
S1F S 0.60944(9) 1.29741(14) 0.31054(9)
C1F C 0.6977(3) 1.2855(5) 0.3168(3)
N1F N 0.7298(3) 1.1863(4) 0.3171(3)
C2F C 0.8022(4) 1.1778(6) 0.3226(4)
O1F O 0.8273(3) 1.0811(4) 0.3200(3)
H2F H 0.82600 1.05780 0.28440
C3F C 0.8373(4) 1.2776(6) 0.3321(4)
H3F H 0.88510 1.27490 0.33920
C4F C 0.8046(3) 1.3817(5) 0.3315(3)
O2F O 0.8311(3) 1.4789(4) 0.3365(3)
N2F N 0.7332(3) 1.3798(5) 0.3235(3)
H5F H 0.71110 1.44460 0.32300
C5F C 0.6411(2) 0.9318(4) 0.1684(3)
C6F C 0.7029(2) 0.9785(4) 0.1863(3)
H6F H 0.70430 1.05300 0.20220
C7F C 0.7628(2) 0.9162(5) 0.1808(3)
H7F H 0.80510 0.94810 0.19300
C8F C 0.7608(2) 0.8072(5) 0.1575(3)
H8F H 0.80170 0.76470 0.15380
C9F C 0.6989(3) 0.7606(4) 0.1396(3)
H9F H 0.69750 0.68610 0.12370
C10F C 0.6390(2) 0.8228(4) 0.1451(3)
H10F H 0.59680 0.79090 0.13290
C11F C 0.5428(3) 1.0709(5) 0.1027(2)
C12F C 0.4754(2) 1.0824(5) 0.0842(2)
H11F H 0.43940 1.05580 0.10890
C13F C 0.4607(3) 1.1329(5) 0.0293(3)
H12F H 0.41460 1.14080 0.01660
C14F C 0.5134(4) 1.1719(5) -0.0070(2)
H13F H 0.50340 1.20650 -0.04440
C15F C 0.5808(3) 1.1604(5) 0.0116(2)
H14F H 0.61680 1.18710 -0.01320
C16F C 0.5955(2) 1.1099(5) 0.0664(3)
H15F H 0.64160 1.10210 0.07910
H16F H 0.45150 0.95550 0.19190
H17F H 0.49350 0.85940 0.15800
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Au1 P1 2.269 1_555 1_555
P1 C5 1.820 1_555 1_555
S1 Au1 2.314 1_555 1_555
C1 S1 1.740 1_555 1_555
N1 C1 1.331 1_555 1_555
C2 N1 1.427 1_555 1_555
O1 C2 1.246 1_555 1_555
H2 O1 0.840 1_555 1_555
C3 C2 1.382 1_555 1_555
H3 C3 0.950 1_555 1_555
C4 C3 1.388 1_555 1_555
O2 C4 1.266 1_555 1_555
N2 C1 1.323 1_555 1_555
H5 N2 0.880 1_555 1_555
C5 C6 1.389 1_555 1_555
C6 H6 0.950 1_555 1_555
C7 C6 1.391 1_555 1_555
H7 C7 0.950 1_555 1_555
C8 C7 1.390 1_555 1_555
H8 C8 0.949 1_555 1_555
C9 C8 1.390 1_555 1_555
H9 C9 0.950 1_555 1_555
C10 C5 1.390 1_555 1_555
H10 C10 0.948 1_555 1_555
C11 P1 1.820 1_555 1_555
C12 C11 1.390 1_555 1_555
H11 C12 0.948 1_555 1_555
C13 C12 1.391 1_555 1_555
H12 C13 0.951 1_555 1_555
C14 C13 1.390 1_555 1_555
H13 C14 0.949 1_555 1_555
C15 C14 1.390 1_555 1_555
H14 C15 0.950 1_555 1_555
C16 C11 1.390 1_555 1_555
H15 C16 0.951 1_555 1_555
C17 P1 1.816 1_555 1_555
H16 C17 0.990 1_555 1_555
H17 C17 0.991 1_555 1_555
C18 C17 1.524 1_555 1_555
H18 C18 0.990 1_555 1_555
H19 C18 0.990 1_555 1_555
O3 C19 1.152 1_555 1_555
C19 H20 0.952 1_555 1_555
N3 C19 1.334 1_555 1_555
C20 N3 1.440 1_555 1_555
H21 C20 0.978 1_555 1_555
H22 C20 0.981 1_555 1_555
H23 C20 0.982 1_555 1_555
C21 N3 1.367 1_555 1_555
H24 C21 0.979 1_555 1_555
H25 C21 0.980 1_555 1_555
H26 C21 0.981 1_555 1_555
C22 H27 0.950 1_555 1_555
C23 H28 0.951 1_555 1_555
O4 C23 1.512 1_555 1_555
C24 C22 1.347 1_555 1_555
H29 C24 0.951 1_555 1_555
C25 C22 1.548 1_555 1_555
H30 C25 0.950 1_555 1_555
C17F C18 1.524 1_555 1_555
P1F C17F 1.816 1_555 1_555
Au1F P1F 2.269 1_555 1_555
S1F Au1F 2.314 1_555 1_555
C1F S1F 1.740 1_555 1_555
N1F C1F 1.331 1_555 1_555
C2F N1F 1.427 1_555 1_555
O1F C2F 1.246 1_555 1_555
H2F O1F 0.840 1_555 1_555
C3F C2F 1.382 1_555 1_555
H3F C3F 0.950 1_555 1_555
C4F C3F 1.388 1_555 1_555
O2F C4F 1.266 1_555 1_555
N2F C1F 1.323 1_555 1_555
H5F N2F 0.880 1_555 1_555
C5F P1F 1.820 1_555 1_555
C6F C5F 1.389 1_555 1_555
H6F C6F 0.950 1_555 1_555
C7F C6F 1.391 1_555 1_555
H7F C7F 0.950 1_555 1_555
C8F C7F 1.390 1_555 1_555
H8F C8F 0.949 1_555 1_555
C9F C8F 1.390 1_555 1_555
H9F C9F 0.950 1_555 1_555
C10F C5F 1.390 1_555 1_555
H10F C10F 0.948 1_555 1_555
C11F P1F 1.820 1_555 1_555
C12F C11F 1.390 1_555 1_555
H11F C12F 0.948 1_555 1_555
C13F C12F 1.391 1_555 1_555
H12F C13F 0.951 1_555 1_555
C14F C13F 1.390 1_555 1_555
H13F C14F 0.949 1_555 1_555
C15F C14F 1.390 1_555 1_555
H14F C15F 0.950 1_555 1_555
C16F C11F 1.390 1_555 1_555
H15F C16F 0.951 1_555 1_555
H16F C17F 0.990 1_555 1_555
H17F C17F 0.991 1_555 1_555
C4 N2 1.410 1_555 1_555
C9 C10 1.390 1_555 1_555
C15 C16 1.389 1_555 1_555
C23 C25 1.421 1_555 1_555
O4 C24 1.285 1_555 1_555
C4F N2F 1.410 1_555 1_555
C9F C10F 1.390 1_555 1_555
C15F C16F 1.389 1_555 1_555
#END

data_CSD_CIF_XUKHIU
_audit_creation_date 2003-02-25
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD XUKHIU
_database_code_depnum_ccdc_archive 'CCDC 179609'
_chemical_formula_sum 'C27 H27 N6 O4 Re1'
_chemical_formula_moiety
;
C22 H15 N6 O4 Re1,C5 H12
;
_journal_coden_Cambridge 1220
_journal_volume 8
_journal_year 2002
_journal_page_first 4510
_journal_name_full 'Chem.-Eur.J. '
loop_
_publ_author_name
"E.Hevia"
"J.Perez"
"L.Riera"
"V.Riera"
"I.del Rio"
"S.Garcia-Granda"
"D.Miguel"
_chemical_name_systematic
;
fac-(4,4'-dimethyl-2,2'-bipyridyl)-tricarbonyl-(2-methoxytetracyanoethyl)-rhen
ium pentane solvate
;
_cell_volume   5516.186
_exptl_crystal_colour 'yellow'
_exptl_crystal_density_diffrn 1.651
_exptl_crystal_description 'prismatic'
_diffrn_ambient_temperature 120
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.0494
_refine_ls_wR_factor_gt 0.0494
_symmetry_cell_setting orthorhombic
_symmetry_space_group_name_H-M 'P c a b'
_symmetry_Int_Tables_number 61
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2-x,y,1/2+z
3 1/2+x,1/2-y,z
4 x,1/2+y,1/2-z
5 -x,-y,-z
6 -1/2+x,-y,-1/2-z
7 -1/2-x,-1/2+y,-z
8 -x,-1/2-y,-1/2+z
_cell_length_a 13.1706(2)
_cell_length_b 20.1255(3)
_cell_length_c 20.8107(3)
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 8
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
N 0.68
O 0.68
Re 1.35
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C 0.2430(6) 0.2277(5) 0.1705(4)
C2 C 0.3437(5) 0.2220(3) 0.0586(4)
C3 C 0.1609(6) 0.2739(4) 0.0620(4)
C4 C 0.2763(5) 0.0867(5) 0.1249(4)
C5 C 0.3919(6) 0.0778(3) 0.1246(3)
C6 C 0.2395(6) 0.0805(4) 0.1923(4)
C7 C 0.2312(6) 0.0333(5) 0.0876(3)
C8 C 0.4440(5) 0.1324(4) 0.1600(4)
C9 C 0.4265(5) 0.0780(4) 0.0564(4)
C10 C 0.5227(6) 0.0000(4) 0.1564(4)
H1 H 0.53060 -0.04210 0.17750
H2 H 0.55880 0.03350 0.18000
H3 H 0.54940 -0.00270 0.11360
C11 C 0.0182(6) 0.1568(4) 0.1678(4)
H4 H 0.05140 0.17920 0.20080
C12 C -0.0779(6) 0.1324(4) 0.1782(4)
H5 H -0.10840 0.13770 0.21820
C13 C -0.1293(6) 0.1000(4) 0.1293(4)
C14 C -0.2344(6) 0.0723(4) 0.1400(5)
H6 H -0.25540 0.08140 0.18330
H7 H -0.23370 0.02520 0.13300
H8 H -0.28100 0.09280 0.11060
C15 C -0.0809(5) 0.0939(3) 0.0711(4)
H9 H -0.11360 0.07290 0.03710
C16 C 0.0158(5) 0.1186(3) 0.0628(3)
C17 C 0.0715(5) 0.1145(3) 0.0004(3)
C18 C 0.0304(6) 0.0867(4) -0.0546(4)
H10 H -0.03500 0.06930 -0.05340
C19 C 0.0850(6) 0.0843(4) -0.1112(4)
C20 C 0.0384(7) 0.0597(4) -0.1718(4)
H11 H -0.02940 0.04460 -0.16330
H12 H 0.07810 0.02360 -0.18850
H13 H 0.03640 0.09510 -0.20280
C21 C 0.1832(7) 0.1089(4) -0.1085(4)
H14 H 0.22370 0.10740 -0.14510
C22 C 0.2219(6) 0.1352(4) -0.0529(4)
H15 H 0.28870 0.15020 -0.05250
N1 N 0.0658(5) 0.1489(3) 0.1105(3)
N2 N 0.1663(4) 0.1401(3) 0.0006(3)
N3 N 0.2097(5) 0.0784(5) 0.2433(4)
N4 N 0.1941(6) -0.0060(4) 0.0552(4)
N5 N 0.4865(6) 0.1728(4) 0.1888(4)
N6 N 0.4497(6) 0.0762(4) 0.0031(4)
O1 O 0.2568(5) 0.2531(3) 0.2199(3)
O2 O 0.4178(4) 0.2441(3) 0.0382(3)
O3 O 0.1306(5) 0.3249(3) 0.0475(4)
O4 O 0.4164(4) 0.0171(2) 0.1538(3)
Re1 Re 0.21571(2) 0.189337(16) 0.088750(16)
C23 C 0.577(2) 0.7496(16) 0.1477(19)
H16 H 0.64520 0.75960 0.16020
H17 H 0.57650 0.73220 0.10470
H18 H 0.54880 0.71720 0.17650
C24 C 0.5149(18) 0.8108(12) 0.1501(17)
H19 H 0.54350 0.84410 0.12170
H20 H 0.51440 0.82850 0.19340
C25 C 0.4101(19) 0.7942(14) 0.130(2)
H21 H 0.40860 0.78440 0.08410
H22 H 0.38580 0.75550 0.15290
C26 C 0.346(2) 0.8520(13) 0.1438(17)
H23 H 0.36420 0.87000 0.18550
H24 H 0.35750 0.88610 0.11180
C27 C 0.239(2) 0.834(3) 0.144(4)
H25 H 0.19960 0.87140 0.15870
H26 H 0.22840 0.79720 0.17240
H27 H 0.21830 0.82240 0.10140
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
C1 O1 1.162 1_555 1_555
C2 O2 1.153 1_555 1_555
C3 O3 1.142 1_555 1_555
C4 C5 1.533 1_555 1_555
C5 C8 1.490 1_555 1_555
C6 C4 1.489 1_555 1_555
C7 C4 1.453 1_555 1_555
C8 N5 1.155 1_555 1_555
C9 C5 1.491 1_555 1_555
C10 H1 0.960 1_555 1_555
H2 C10 0.960 1_555 1_555
H3 C10 0.959 1_555 1_555
C11 H4 0.931 1_555 1_555
C12 C11 1.375 1_555 1_555
H5 C12 0.930 1_555 1_555
C13 C12 1.385 1_555 1_555
C14 C13 1.509 1_555 1_555
H6 C14 0.960 1_555 1_555
H7 C14 0.959 1_555 1_555
H8 C14 0.960 1_555 1_555
C15 C13 1.374 1_555 1_555
H9 C15 0.930 1_555 1_555
C16 C15 1.378 1_555 1_555
C17 C16 1.494 1_555 1_555
C18 C17 1.384 1_555 1_555
H10 C18 0.930 1_555 1_555
C19 C18 1.381 1_555 1_555
C20 C19 1.487 1_555 1_555
H11 C20 0.960 1_555 1_555
H12 C20 0.960 1_555 1_555
H13 C20 0.961 1_555 1_555
C21 C19 1.386 1_555 1_555
H14 C21 0.930 1_555 1_555
C22 C21 1.371 1_555 1_555
H15 C22 0.930 1_555 1_555
N1 C11 1.357 1_555 1_555
N2 C17 1.351 1_555 1_555
N3 C6 1.132 1_555 1_555
N4 C7 1.148 1_555 1_555
N6 C9 1.151 1_555 1_555
O4 C5 1.402 1_555 1_555
Re1 C1 1.903 1_555 1_555
C23 H16 0.957 1_555 1_555
H17 C23 0.961 1_555 1_555
H18 C23 0.960 1_555 1_555
C24 C23 1.479 1_555 1_555
H19 C24 0.970 1_555 1_555
H20 C24 0.969 1_555 1_555
C25 C24 1.480 1_555 1_555
H21 C25 0.976 1_555 1_555
H22 C25 0.968 1_555 1_555
C26 C25 1.466 1_555 1_555
H23 C26 0.970 1_555 1_555
H24 C26 0.968 1_555 1_555
C27 C26 1.455 1_555 1_555
H25 C27 0.964 1_555 1_555
H26 C27 0.958 1_555 1_555
H27 C27 0.956 1_555 1_555
C2 Re1 1.915 1_555 1_555
C3 Re1 1.931 1_555 1_555
C4 Re1 2.339 1_555 1_555
C10 O4 1.443 1_555 1_555
C16 N1 1.338 1_555 1_555
C22 N2 1.336 1_555 1_555
N1 Re1 2.183 1_555 1_555
N2 Re1 2.184 1_555 1_555
#END

data_CSD_CIF_XUMFAO
_audit_creation_date 2015-04-09
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD XUMFAO
_database_code_depnum_ccdc_archive 'CCDC 1021168'
_chemical_formula_sum 'C68 H84 N14 Nd2 O28 Zn2'
_chemical_formula_moiety
;
C56 H58 N12 Nd2 O26 Zn2,2(C4 H10 O1),2(C2 H3 N1)
;
_journal_coden_Cambridge 1295
_journal_volume 49
_journal_year 2014
_journal_page_first 124
_journal_name_full 'Inorg.Chem.Commun. '
loop_
_publ_author_name
"Lin Liu"
"Zhao Zhang"
"Weixu Feng"
"Chao Yu"
"Xingqiang Lu"
"Wai-Kwok Wong"
"R.A.Jones"
_chemical_name_systematic
;
bis(μ₂-2,2'-(Cyclohexane-1,2-diylbis(nitrilomethylylidene))bis(6-methoxyphe
nolato))-(μ₂-4,4'-ethene-1,2-diyldipyridine)-hexakis(nitrato-O,O')-di-neody
mium-di-zinc acetonitrile diethyl ether solvate
;
_cell_volume   1959.286
_exptl_crystal_colour 'yellow'
_exptl_crystal_density_diffrn 1.665
_exptl_crystal_description 'block'
_diffrn_ambient_temperature 293
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.0474
_refine_ls_wR_factor_gt 0.0474
_symmetry_cell_setting triclinic
_symmetry_space_group_name_H-M 'P -1'
_symmetry_Int_Tables_number 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,-z
_cell_length_a 9.2270(11)
_cell_length_b 13.5910(16)
_cell_length_c 16.624(2)
_cell_angle_alpha 80.554(2)
_cell_angle_beta 84.171(2)
_cell_angle_gamma 72.599(2)
_cell_formula_units_Z 1
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
N 0.68
Nd 2.01
O 0.68
Zn 1.22
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Zn1 Zn 0.64776(5) -0.11719(4) 0.22155(3)
Nd1 Nd 0.50786(3) 0.139301(19) 0.274341(14)
C1 C 0.0916(5) 0.2325(4) 0.2581(3)
H1 H 0.00400 0.22000 0.24000
H2 H 0.10180 0.29810 0.23050
H3 H 0.07970 0.23400 0.31590
C2 C 0.2092(5) 0.0891(4) 0.1847(3)
C3 C 0.0756(5) 0.0981(4) 0.1494(3)
H4 H -0.01390 0.14750 0.16310
C4 C 0.0762(6) 0.0320(4) 0.0931(3)
H5 H -0.01350 0.03690 0.06980
C5 C 0.2081(6) -0.0397(4) 0.0721(3)
H6 H 0.20760 -0.08110 0.03290
C6 C 0.3453(6) -0.0521(4) 0.1088(3)
C7 C 0.3446(5) 0.0120(3) 0.1682(3)
C8 C 0.4798(7) -0.1276(4) 0.0807(3)
H7 H 0.47450 -0.15480 0.03360
C9 C 0.7413(11) -0.2313(9) 0.0829(5)
H8 H 0.72770 -0.29080 0.12180
C10 C 0.7285(9) -0.2806(5) 0.0109(4)
H9 H 0.69680 -0.22670 -0.03510
H10 H 0.65090 -0.31660 0.02370
C11 C 0.8776(16) -0.3572(8) -0.0127(5)
H11 H 0.86470 -0.42630 0.00210
H12 H 0.89010 -0.34560 -0.07180
C12 C 1.0051(13) -0.3606(15) 0.0150(14)
H13 H 1.06140 -0.33120 -0.03020
H14 H 1.06050 -0.43380 0.02680
C13 C 1.0179(8) -0.3120(6) 0.0868(6)
H15 H 1.09480 -0.27550 0.07380
H16 H 1.05120 -0.36640 0.13230
C14 C 0.8710(9) -0.2370(11) 0.1121(11)
H17 H 0.88750 -0.17950 0.07190
C15 C 0.9851(6) -0.1745(4) 0.2099(4)
H18 H 1.07880 -0.21290 0.18940
C16 C 0.9854(6) -0.1106(4) 0.2720(3)
C17 C 1.1247(6) -0.1216(5) 0.3049(4)
H19 H 1.21090 -0.17230 0.28910
C18 C 1.1369(6) -0.0603(6) 0.3590(4)
H20 H 1.23020 -0.07060 0.38070
C19 C 1.0102(6) 0.0183(5) 0.3825(3)
H21 H 1.01880 0.06060 0.41940
C20 C 0.8717(5) 0.0323(4) 0.3500(3)
C21 C 0.8560(5) -0.0322(4) 0.2955(3)
C22 C 0.7405(7) 0.1703(5) 0.4281(3)
H22 H 0.83650 0.14380 0.45310
H23 H 0.65990 0.16700 0.46880
H24 H 0.72720 0.24140 0.40380
C23 C 0.6387(6) -0.2294(4) 0.3930(3)
H25 H 0.68530 -0.18190 0.40470
C24 C 0.6148(6) -0.3050(4) 0.4546(3)
H26 H 0.64610 -0.30810 0.50660
C25 C 0.5434(5) -0.3772(3) 0.4394(3)
C26 C 0.4971(5) -0.3670(4) 0.3605(3)
H27 H 0.44620 -0.41160 0.34760
C27 C 0.5272(5) -0.2904(3) 0.3015(3)
H28 H 0.49770 -0.28600 0.24890
C28 C 0.5201(6) -0.4584(4) 0.5051(3)
H29 H 0.53470 -0.45120 0.55810
N1 N 0.6052(6) -0.1595(4) 0.1162(3)
N2 N 0.8670(5) -0.1818(4) 0.1818(4)
N3 N 0.6617(5) 0.2134(4) 0.1206(2)
N4 N 0.3469(5) 0.0861(4) 0.4316(2)
N5 N 0.3963(6) 0.3685(4) 0.2821(4)
N6 N 0.5970(4) -0.2219(3) 0.3161(2)
O1 O 0.2256(3) 0.1504(3) 0.2397(2)
O2 O 0.4636(3) 0.0059(3) 0.20869(19)
O3 O 0.7182(4) -0.0126(3) 0.26758(19)
O4 O 0.7374(4) 0.1083(3) 0.36572(19)
O5 O 0.5528(4) 0.1749(3) 0.1198(2)
O6 O 0.7261(6) 0.2426(4) 0.0576(2)
O7 O 0.7024(4) 0.2183(3) 0.1900(2)
O8 O 0.3381(4) 0.1796(3) 0.3999(2)
O9 O 0.2680(5) 0.0669(4) 0.4922(2)
O10 O 0.4396(4) 0.0154(3) 0.3952(2)
O11 O 0.5018(5) 0.3143(3) 0.3242(2)
O12 O 0.3348(7) 0.4604(4) 0.2889(5)
O13 O 0.3518(5) 0.3249(3) 0.2300(3)
C29 C -0.2280(11) 0.4562(6) 0.2346(7)
H30 H -0.23260 0.50520 0.18560
H31 H -0.32890 0.46220 0.25840
H32 H -0.18250 0.38680 0.22170
C30 C -0.131(1) 0.4791(7) 0.2960(7)
H33 H -0.02850 0.47330 0.27270
H34 H -0.17570 0.54900 0.30960
C31 C -0.0402(15) 0.4144(12) 0.4470(11)
H35 H 0.06530 0.40910 0.43010
H36 H -0.08830 0.48240 0.46370
C32 C -0.0517(12) 0.3303(8) 0.5142(7)
H37 H 0.00010 0.33510 0.56000
H38 H -0.00580 0.26390 0.49590
H39 H -0.15680 0.33730 0.53020
O14 O -0.1281(9) 0.3965(6) 0.3743(5)
C33 C 0.4190(15) 0.5811(10) 0.1173(8)
C34 C 0.566(4) 0.4998(14) 0.131(2)
H40 H 0.56900 0.44190 0.10360
H41 H 0.57620 0.47690 0.18800
H42 H 0.64780 0.52800 0.10860
N7 N 0.3864(17) 0.6628(12) 0.1441(9)
C23A C 0.3613(6) -0.7706(4) 0.6070(3)
H25A H 0.31470 -0.81810 0.59530
C24A C 0.3852(6) -0.6950(4) 0.5454(3)
H26A H 0.35390 -0.69190 0.49340
C25A C 0.4566(5) -0.6228(3) 0.5606(3)
C26A C 0.5029(5) -0.6330(4) 0.6395(3)
H27A H 0.55380 -0.58840 0.65240
C27A C 0.4728(5) -0.7096(3) 0.6985(3)
H28A H 0.50230 -0.71400 0.75110
C28A C 0.4799(6) -0.5416(4) 0.4949(3)
H29A H 0.46530 -0.54880 0.44190
N6A N 0.4030(4) -0.7781(3) 0.6839(2)
Zn1A Zn 0.35224(5) -0.88281(4) 0.77845(3)
Nd1A Nd 0.49214(3) -1.139301(19) 0.725659(14)
C1A C 0.9084(5) -1.2325(4) 0.7419(3)
H1A H 0.99600 -1.22000 0.76000
H2A H 0.89820 -1.29810 0.76950
H3A H 0.92030 -1.23400 0.68410
C2A C 0.7908(5) -1.0891(4) 0.8153(3)
C3A C 0.9244(5) -1.0981(4) 0.8506(3)
H4A H 1.01390 -1.14750 0.83690
C4A C 0.9238(6) -1.0320(4) 0.9069(3)
H5A H 1.01350 -1.03690 0.93020
C5A C 0.7919(6) -0.9603(4) 0.9279(3)
H6A H 0.79240 -0.91890 0.96710
C6A C 0.6547(6) -0.9479(4) 0.8912(3)
C7A C 0.6554(5) -1.0120(3) 0.8318(3)
C8A C 0.5202(7) -0.8724(4) 0.9193(3)
H7A H 0.52550 -0.84520 0.96640
C9A C 0.2587(11) -0.7687(9) 0.9171(5)
H8A H 0.27230 -0.70920 0.87820
C10A C 0.2715(9) -0.7194(5) 0.9891(4)
H9A H 0.30320 -0.77330 1.03510
H10A H 0.34910 -0.68340 0.97630
C11A C 0.1224(16) -0.6428(8) 1.0127(5)
H11A H 0.13530 -0.57370 0.99790
H12A H 0.10990 -0.65440 1.07180
C12A C -0.0051(13) -0.6394(15) 0.9850(14)
H13A H -0.06140 -0.66880 1.03020
H14A H -0.06050 -0.56620 0.97320
C13A C -0.0179(8) -0.6880(6) 0.9132(6)
H15A H -0.09480 -0.72450 0.92620
H16A H -0.05120 -0.63360 0.86770
C14A C 0.1290(9) -0.7630(11) 0.8879(11)
H17A H 0.11250 -0.82050 0.92810
C15A C 0.0149(6) -0.8255(4) 0.7901(4)
H18A H -0.07880 -0.78710 0.81060
C16A C 0.0146(6) -0.8894(4) 0.7280(3)
C17A C -0.1247(6) -0.8784(5) 0.6951(4)
H19A H -0.21090 -0.82770 0.71090
C18A C -0.1369(6) -0.9397(6) 0.6410(4)
H20A H -0.23020 -0.92940 0.61930
C19A C -0.0102(6) -1.0183(5) 0.6175(3)
H21A H -0.01880 -1.06060 0.58060
C20A C 0.1283(5) -1.0323(4) 0.6500(3)
C21A C 0.1440(5) -0.9678(4) 0.7045(3)
C22A C 0.2595(7) -1.1703(5) 0.5719(3)
H22A H 0.16350 -1.14380 0.54690
H23A H 0.34010 -1.16700 0.53120
H24A H 0.27280 -1.24140 0.59620
N1A N 0.3948(6) -0.8405(4) 0.8838(3)
N2A N 0.1330(5) -0.8182(4) 0.8182(4)
N3A N 0.3383(5) -1.2134(4) 0.8794(2)
N4A N 0.6531(5) -1.0861(4) 0.5684(2)
N5A N 0.6037(6) -1.3685(4) 0.7179(4)
O1A O 0.7744(3) -1.1504(3) 0.7603(2)
O2A O 0.5364(3) -1.0059(3) 0.79131(19)
O3A O 0.2818(4) -0.9874(3) 0.73242(19)
O4A O 0.2626(4) -1.1083(3) 0.63428(19)
O5A O 0.4472(4) -1.1749(3) 0.8802(2)
O6A O 0.2739(6) -1.2426(4) 0.9424(2)
O7A O 0.2976(4) -1.2183(3) 0.8100(2)
O8A O 0.6619(4) -1.1796(3) 0.6001(2)
O9A O 0.7320(5) -1.0669(4) 0.5078(2)
O10A O 0.5604(4) -1.0154(3) 0.6048(2)
O11A O 0.4982(5) -1.3143(3) 0.6758(2)
O12A O 0.6652(7) -1.4604(4) 0.7111(5)
O13A O 0.6482(5) -1.3249(3) 0.7700(3)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Zn1 N1 2.039 1_555 1_555
Nd1 O1 2.679 1_555 1_555
C1 H1 0.960 1_555 1_555
H2 C1 0.960 1_555 1_555
H3 C1 0.959 1_555 1_555
C2 C3 1.383 1_555 1_555
C3 H4 0.930 1_555 1_555
C4 C3 1.398 1_555 1_555
H5 C4 0.929 1_555 1_555
C5 C4 1.367 1_555 1_555
H6 C5 0.929 1_555 1_555
C6 C5 1.414 1_555 1_555
C7 C2 1.406 1_555 1_555
C8 C6 1.445 1_555 1_555
H7 C8 0.930 1_555 1_555
C9 H8 0.980 1_555 1_555
C10 C9 1.495 1_555 1_555
H9 C10 0.970 1_555 1_555
H10 C10 0.970 1_555 1_555
C11 C10 1.516 1_555 1_555
H11 C11 0.970 1_555 1_555
H12 C11 0.970 1_555 1_555
C12 C11 1.292 1_555 1_555
H13 C12 0.970 1_555 1_555
H14 C12 0.970 1_555 1_555
C13 C12 1.486 1_555 1_555
H15 C13 0.970 1_555 1_555
H16 C13 0.970 1_555 1_555
C14 C9 1.313 1_555 1_555
H17 C14 0.980 1_555 1_555
C15 H18 0.930 1_555 1_555
C16 C15 1.455 1_555 1_555
C17 C16 1.405 1_555 1_555
H19 C17 0.930 1_555 1_555
C18 C17 1.356 1_555 1_555
H20 C18 0.930 1_555 1_555
C19 C18 1.399 1_555 1_555
H21 C19 0.931 1_555 1_555
C20 C19 1.386 1_555 1_555
C21 C16 1.412 1_555 1_555
C22 H22 0.960 1_555 1_555
H23 C22 0.960 1_555 1_555
H24 C22 0.961 1_555 1_555
C23 H25 0.929 1_555 1_555
C24 C23 1.377 1_555 1_555
H26 C24 0.929 1_555 1_555
C25 C24 1.401 1_555 1_555
C26 C25 1.393 1_555 1_555
H27 C26 0.931 1_555 1_555
C27 C26 1.380 1_555 1_555
H28 C27 0.929 1_555 1_555
C28 C25 1.468 1_555 1_555
H29 C28 0.930 1_555 1_555
N1 C8 1.277 1_555 1_555
N2 Zn1 2.039 1_555 1_555
N3 O5 1.266 1_555 1_555
N4 O8 1.275 1_555 1_555
N5 O11 1.233 1_555 1_555
N6 Zn1 2.057 1_555 1_555
O1 C1 1.441 1_555 1_555
O2 Zn1 1.997 1_555 1_555
O3 Zn1 2.010 1_555 1_555
O4 Nd1 2.623 1_555 1_555
O5 Nd1 2.550 1_555 1_555
O6 N3 1.219 1_555 1_555
O7 Nd1 2.547 1_555 1_555
O8 Nd1 2.512 1_555 1_555
O9 N4 1.221 1_555 1_555
O10 Nd1 2.557 1_555 1_555
O11 Nd1 2.628 1_555 1_555
O12 N5 1.226 1_555 1_555
O13 Nd1 2.532 1_555 1_555
C29 H30 0.960 1_555 1_555
H31 C29 0.959 1_555 1_555
H32 C29 0.961 1_555 1_555
C30 C29 1.548 1_555 1_555
H33 C30 0.970 1_555 1_555
H34 C30 0.970 1_555 1_555
C31 H35 0.970 1_555 1_555
H36 C31 0.971 1_555 1_555
C32 C31 1.482 1_555 1_555
H37 C32 0.960 1_555 1_555
H38 C32 0.960 1_555 1_555
H39 C32 0.960 1_555 1_555
O14 C30 1.570 1_555 1_555
C33 C34 1.482 1_555 1_555
C34 H40 0.964 1_555 1_555
H41 C34 0.953 1_555 1_555
H42 C34 0.961 1_555 1_555
N7 C33 1.207 1_555 1_555
C23A H25A 0.929 1_555 1_555
C24A C23A 1.377 1_555 1_555
H26A C24A 0.929 1_555 1_555
C25A C24A 1.401 1_555 1_555
C26A C25A 1.393 1_555 1_555
H27A C26A 0.931 1_555 1_555
C27A C26A 1.380 1_555 1_555
H28A C27A 0.929 1_555 1_555
C28A C28 1.331 1_555 1_555
H29A C28A 0.930 1_555 1_555
N6A C23A 1.351 1_555 1_555
Zn1A N6A 2.057 1_555 1_555
Nd1A O1A 2.679 1_555 1_555
C1A H1A 0.960 1_555 1_555
H2A C1A 0.960 1_555 1_555
H3A C1A 0.959 1_555 1_555
C2A C3A 1.383 1_555 1_555
C3A H4A 0.930 1_555 1_555
C4A C3A 1.398 1_555 1_555
H5A C4A 0.929 1_555 1_555
C5A C4A 1.367 1_555 1_555
H6A C5A 0.929 1_555 1_555
C6A C5A 1.414 1_555 1_555
C7A C2A 1.406 1_555 1_555
C8A C6A 1.445 1_555 1_555
H7A C8A 0.930 1_555 1_555
C9A H8A 0.980 1_555 1_555
C10A C9A 1.495 1_555 1_555
H9A C10A 0.970 1_555 1_555
H10A C10A 0.970 1_555 1_555
C11A C10A 1.516 1_555 1_555
H11A C11A 0.970 1_555 1_555
H12A C11A 0.970 1_555 1_555
C12A C11A 1.292 1_555 1_555
H13A C12A 0.970 1_555 1_555
H14A C12A 0.970 1_555 1_555
C13A C12A 1.486 1_555 1_555
H15A C13A 0.970 1_555 1_555
H16A C13A 0.970 1_555 1_555
C14A C9A 1.313 1_555 1_555
H17A C14A 0.980 1_555 1_555
C15A H18A 0.930 1_555 1_555
C16A C15A 1.455 1_555 1_555
C17A C16A 1.405 1_555 1_555
H19A C17A 0.930 1_555 1_555
C18A C17A 1.356 1_555 1_555
H20A C18A 0.930 1_555 1_555
C19A C18A 1.399 1_555 1_555
H21A C19A 0.931 1_555 1_555
C20A C19A 1.386 1_555 1_555
C21A C16A 1.412 1_555 1_555
C22A H22A 0.960 1_555 1_555
H23A C22A 0.960 1_555 1_555
H24A C22A 0.961 1_555 1_555
N1A Zn1A 2.039 1_555 1_555
N2A Zn1A 2.039 1_555 1_555
N3A O5A 1.266 1_555 1_555
N4A O8A 1.275 1_555 1_555
N5A O11A 1.233 1_555 1_555
O1A C1A 1.441 1_555 1_555
O2A Zn1A 1.997 1_555 1_555
O3A Zn1A 2.010 1_555 1_555
O4A Nd1A 2.623 1_555 1_555
O5A Nd1A 2.550 1_555 1_555
O6A N3A 1.219 1_555 1_555
O7A Nd1A 2.547 1_555 1_555
O8A Nd1A 2.512 1_555 1_555
O9A N4A 1.221 1_555 1_555
O10A Nd1A 2.557 1_555 1_555
O11A Nd1A 2.628 1_555 1_555
O12A N5A 1.226 1_555 1_555
O13A Nd1A 2.532 1_555 1_555
Nd1 O2 2.414 1_555 1_555
Nd1 O3 2.383 1_555 1_555
C2 O1 1.381 1_555 1_555
C6 C7 1.418 1_555 1_555
C7 O2 1.320 1_555 1_555
C9 N1 1.462 1_555 1_555
C13 C14 1.501 1_555 1_555
C14 N2 1.472 1_555 1_555
C15 N2 1.264 1_555 1_555
C20 C21 1.405 1_555 1_555
C20 O4 1.389 1_555 1_555
C21 O3 1.334 1_555 1_555
C22 O4 1.447 1_555 1_555
C23 N6 1.351 1_555 1_555
C27 N6 1.343 1_555 1_555
N3 O7 1.267 1_555 1_555
N4 O10 1.271 1_555 1_555
N5 O13 1.287 1_555 1_555
C31 O14 1.610 1_555 1_555
C25A C28A 1.468 1_555 1_555
C27A N6A 1.343 1_555 1_555
Nd1A O2A 2.414 1_555 1_555
Nd1A O3A 2.383 1_555 1_555
C2A O1A 1.381 1_555 1_555
C6A C7A 1.418 1_555 1_555
C7A O2A 1.320 1_555 1_555
C8A N1A 1.277 1_555 1_555
C9A N1A 1.462 1_555 1_555
C13A C14A 1.501 1_555 1_555
C14A N2A 1.472 1_555 1_555
C15A N2A 1.264 1_555 1_555
C20A C21A 1.405 1_555 1_555
C20A O4A 1.389 1_555 1_555
C21A O3A 1.334 1_555 1_555
C22A O4A 1.447 1_555 1_555
N3A O7A 1.267 1_555 1_555
N4A O10A 1.271 1_555 1_555
N5A O13A 1.287 1_555 1_555
#END

data_CSD_CIF_XUQBIW
_audit_creation_date 2015-09-16
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD XUQBIW
_database_code_depnum_ccdc_archive 'CCDC 1062931'
_chemical_formula_sum 'C36 H42 Dy2 N12 O12'
_chemical_formula_moiety
;
C36 H42 Dy2 N12 O12
;
_journal_coden_Cambridge 1220
_journal_volume 21
_journal_year 2015
_journal_page_first 14099
_journal_name_full 'Chem.-Eur.J. '
loop_
_publ_author_name
"Shufang Xue"
"Yun-Nan Guo"
"Liviu Ungur"
"Jinkui Tang"
"L.F.Chibotaru"
_chemical_name_systematic
;
bis(μ-acetato)-bis(μ-N-[amino(pyrimidin-2-yl)methylidene]-3-methoxy-2-oxidob
enzenecarbohydrazonate)-bis(N,N-dimethylformamide)-di-dysprosium
;
_cell_volume   1045.189
_exptl_crystal_colour 'yellow'
_exptl_crystal_density_diffrn 1.843
_exptl_crystal_description 'block'
_diffrn_ambient_temperature 191
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.0347
_refine_ls_wR_factor_gt 0.0347
_symmetry_cell_setting triclinic
_symmetry_space_group_name_H-M 'P -1'
_symmetry_Int_Tables_number 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,-z
_cell_length_a 9.4470(5)
_cell_length_b 10.3586(5)
_cell_length_c 11.4659(6)
_cell_angle_alpha 79.955(1)
_cell_angle_beta 71.170(1)
_cell_angle_gamma 85.104(1)
_cell_formula_units_Z 1
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
Dy 1.92
N 0.68
O 0.68
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Dy1 Dy 0.58929(3) 0.06805(3) 0.09566(2)
N1 N 0.2997(6) -0.0275(5) -0.2770(4)
N2 N 0.1006(6) 0.0728(5) -0.3475(5)
N3 N -0.0084(6) 0.1815(5) -0.1339(5)
H1 H -0.04270 0.22180 -0.06830
H2 H -0.05380 0.19380 -0.19120
N4 N 0.1889(5) 0.0752(5) -0.0701(4)
N5 N 0.1334(5) 0.1393(5) 0.0337(5)
N6 N 0.7237(13) 0.4644(7) 0.0983(8)
O1 O 0.3654(4) 0.0807(4) 0.0519(4)
O2 O 0.4371(5) 0.1894(5) 0.2248(4)
O3 O 0.3547(6) 0.3191(5) 0.4106(5)
O4 O 0.7419(5) 0.2515(4) 0.0825(4)
O5 O 0.6511(5) 0.1927(4) -0.1063(4)
O6 O 0.5374(5) 0.1176(4) -0.2247(4)
C1 C 0.1729(7) 0.0445(6) -0.2642(5)
C2 C 0.1648(8) 0.0275(7) -0.4543(6)
H3 H 0.11880 0.04870 -0.51800
C3 C 0.2919(8) -0.0471(7) -0.4771(6)
H4 H 0.33370 -0.07970 -0.55390
C4 C 0.3592(8) -0.0746(7) -0.3851(6)
H5 H 0.44870 -0.12730 -0.39810
C5 C 0.1125(7) 0.1016(6) -0.1466(5)
C6 C 0.2332(6) 0.1358(5) 0.0921(5)
C7 C 0.1909(7) 0.2033(6) 0.2036(5)
C8 C 0.2970(7) 0.2280(6) 0.2596(6)
C9 C 0.2459(7) 0.2997(6) 0.3612(6)
C10 C 0.0998(8) 0.3439(7) 0.4028(6)
H6 H 0.06910 0.39410 0.46910
C11 C -0.0020(8) 0.3158(7) 0.3493(6)
H7 H -0.10360 0.34430 0.38040
C12 C 0.0424(7) 0.2467(6) 0.2508(6)
H8 H -0.02910 0.22820 0.21430
C13 C 0.3132(10) 0.3693(8) 0.5233(7)
H9 H 0.27860 0.46090 0.50970
H10 H 0.39950 0.36430 0.55370
H11 H 0.23230 0.31760 0.58510
C14 C 0.7067(9) 0.3487(8) 0.1336(8)
H12 H 0.65430 0.32860 0.22020
C15 C 0.6853(14) 0.570(1) 0.1688(12)
H13 H 0.59980 0.54630 0.24350
H14 H 0.65880 0.64860 0.11780
H15 H 0.77090 0.58790 0.19360
C16 C 0.6249(7) 0.1911(6) -0.2079(6)
C17 C 0.7104(10) 0.2885(8) -0.3181(7)
H16 H 0.80970 0.25090 -0.35750
H17 H 0.72130 0.36960 -0.28920
H18 H 0.65560 0.30780 -0.37890
C18 C 0.8738(14) 0.4824(18) -0.0030(15)
H19 H 0.94560 0.41490 0.01650
H20 H 0.91040 0.56940 -0.00750
H21 H 0.86240 0.47440 -0.08340
Dy1A Dy 0.41071(3) -0.06805(3) -0.09566(2)
N1A N 0.7003(6) 0.0275(5) 0.2770(4)
N2A N 0.8994(6) -0.0728(5) 0.3475(5)
N3A N 1.0084(6) -0.1815(5) 0.1339(5)
H1A H 1.04270 -0.22180 0.06830
H2A H 1.05380 -0.19380 0.19120
N4A N 0.8111(5) -0.0752(5) 0.0701(4)
N5A N 0.8666(5) -0.1393(5) -0.0337(5)
N6A N 0.2763(13) -0.4644(7) -0.0983(8)
O1A O 0.6346(4) -0.0807(4) -0.0519(4)
O2A O 0.5629(5) -0.1894(5) -0.2248(4)
O3A O 0.6453(6) -0.3191(5) -0.4106(5)
O4A O 0.2581(5) -0.2515(4) -0.0825(4)
O5A O 0.3489(5) -0.1927(4) 0.1063(4)
O6A O 0.4626(5) -0.1176(4) 0.2247(4)
C1A C 0.8271(7) -0.0445(6) 0.2642(5)
C2A C 0.8352(8) -0.0275(7) 0.4543(6)
H3A H 0.88120 -0.04870 0.51800
C3A C 0.7081(8) 0.0471(7) 0.4771(6)
H4A H 0.66630 0.07970 0.55390
C4A C 0.6408(8) 0.0746(7) 0.3851(6)
H5A H 0.55130 0.12730 0.39810
C5A C 0.8875(7) -0.1016(6) 0.1466(5)
C6A C 0.7668(6) -0.1358(5) -0.0921(5)
C7A C 0.8091(7) -0.2033(6) -0.2036(5)
C8A C 0.7030(7) -0.2280(6) -0.2596(6)
C9A C 0.7541(7) -0.2997(6) -0.3612(6)
C10A C 0.9002(8) -0.3439(7) -0.4028(6)
H6A H 0.93090 -0.39410 -0.46910
C11A C 1.0020(8) -0.3158(7) -0.3493(6)
H7A H 1.10360 -0.34430 -0.38040
C12A C 0.9576(7) -0.2467(6) -0.2508(6)
H8A H 1.02910 -0.22820 -0.21430
C13A C 0.6868(10) -0.3693(8) -0.5233(7)
H9A H 0.72140 -0.46090 -0.50970
H10A H 0.60050 -0.36430 -0.55370
H11A H 0.76770 -0.31760 -0.58510
C14A C 0.2933(9) -0.3487(8) -0.1336(8)
H12A H 0.34570 -0.32860 -0.22020
C15A C 0.3147(14) -0.570(1) -0.1688(12)
H13A H 0.40020 -0.54630 -0.24350
H14A H 0.34120 -0.64860 -0.11780
H15A H 0.22910 -0.58790 -0.19360
C16A C 0.3751(7) -0.1911(6) 0.2079(6)
C17A C 0.2896(10) -0.2885(8) 0.3181(7)
H16A H 0.19030 -0.25090 0.35750
H17A H 0.27870 -0.36960 0.28920
H18A H 0.34440 -0.30780 0.37890
C18A C 0.1262(14) -0.4824(18) 0.0030(15)
H19A H 0.05440 -0.41490 -0.01650
H20A H 0.08960 -0.56940 0.00750
H21A H 0.13760 -0.47440 0.08340
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Dy1 O1 2.315 1_555 1_555
N1 C1 1.336 1_555 1_555
N2 C1 1.324 1_555 1_555
N3 H1 0.880 1_555 1_555
H2 N3 0.880 1_555 1_555
N4 N5 1.395 1_555 1_555
N5 C6 1.316 1_555 1_555
N6 C14 1.203 1_555 1_555
O1 C6 1.302 1_555 1_555
O2 Dy1 2.192 1_555 1_555
O3 C9 1.367 1_555 1_555
O4 Dy1 2.437 1_555 1_555
O5 Dy1 2.363 1_555 1_555
O6 C16 1.250 1_555 1_555
C1 C5 1.489 1_555 1_555
C2 N2 1.327 1_555 1_555
H3 C2 0.950 1_555 1_555
C3 C2 1.348 1_555 1_555
H4 C3 0.950 1_555 1_555
C4 N1 1.343 1_555 1_555
H5 C4 0.950 1_555 1_555
C5 N3 1.336 1_555 1_555
C6 C7 1.489 1_555 1_555
C7 C8 1.414 1_555 1_555
C8 O2 1.302 1_555 1_555
C9 C8 1.421 1_555 1_555
C10 C9 1.373 1_555 1_555
H6 C10 0.950 1_555 1_555
C11 C10 1.370 1_555 1_555
H7 C11 0.950 1_555 1_555
C12 C7 1.396 1_555 1_555
H8 C12 0.949 1_555 1_555
C13 O3 1.402 1_555 1_555
H9 C13 0.980 1_555 1_555
H10 C13 0.979 1_555 1_555
H11 C13 0.980 1_555 1_555
C14 O4 1.221 1_555 1_555
H12 C14 0.950 1_555 1_555
C15 N6 1.426 1_555 1_555
H13 C15 0.980 1_555 1_555
H14 C15 0.980 1_555 1_555
H15 C15 0.981 1_555 1_555
C16 O5 1.270 1_555 1_555
C17 C16 1.517 1_555 1_555
H16 C17 0.980 1_555 1_555
H17 C17 0.980 1_555 1_555
H18 C17 0.980 1_555 1_555
C18 N6 1.517 1_555 1_555
H19 C18 0.980 1_555 1_555
H20 C18 0.980 1_555 1_555
H21 C18 0.980 1_555 1_555
Dy1A N1 2.574 1_555 1_555
N1A Dy1 2.574 1_555 1_555
N2A C1A 1.324 1_555 1_555
N3A H1A 0.880 1_555 1_555
H2A N3A 0.880 1_555 1_555
N4A Dy1 2.430 1_555 1_555
N5A N4A 1.395 1_555 1_555
N6A C14A 1.203 1_555 1_555
O1A Dy1 2.398 1_555 1_555
O2A Dy1A 2.192 1_555 1_555
O3A C9A 1.367 1_555 1_555
O4A Dy1A 2.437 1_555 1_555
O5A Dy1A 2.363 1_555 1_555
O6A Dy1 2.362 1_555 1_555
C1A N1A 1.336 1_555 1_555
C2A N2A 1.327 1_555 1_555
H3A C2A 0.950 1_555 1_555
C3A C2A 1.348 1_555 1_555
H4A C3A 0.950 1_555 1_555
C4A N1A 1.343 1_555 1_555
H5A C4A 0.950 1_555 1_555
C5A N3A 1.336 1_555 1_555
C6A N5A 1.316 1_555 1_555
C7A C6A 1.489 1_555 1_555
C8A O2A 1.302 1_555 1_555
C9A C8A 1.421 1_555 1_555
C10A C9A 1.373 1_555 1_555
H6A C10A 0.950 1_555 1_555
C11A C10A 1.370 1_555 1_555
H7A C11A 0.950 1_555 1_555
C12A C7A 1.396 1_555 1_555
H8A C12A 0.949 1_555 1_555
C13A O3A 1.402 1_555 1_555
H9A C13A 0.980 1_555 1_555
H10A C13A 0.979 1_555 1_555
H11A C13A 0.980 1_555 1_555
C14A O4A 1.221 1_555 1_555
H12A C14A 0.950 1_555 1_555
C15A N6A 1.426 1_555 1_555
H13A C15A 0.980 1_555 1_555
H14A C15A 0.980 1_555 1_555
H15A C15A 0.981 1_555 1_555
C16A O5A 1.270 1_555 1_555
C17A C16A 1.517 1_555 1_555
H16A C17A 0.980 1_555 1_555
H17A C17A 0.980 1_555 1_555
H18A C17A 0.980 1_555 1_555
C18A N6A 1.517 1_555 1_555
H19A C18A 0.980 1_555 1_555
H20A C18A 0.980 1_555 1_555
H21A C18A 0.980 1_555 1_555
N4 C5 1.287 1_555 1_555
N4 Dy1A 2.430 1_555 1_555
O1 Dy1A 2.398 1_555 1_555
O6 Dy1A 2.362 1_555 1_555
C3 C4 1.377 1_555 1_555
C11 C12 1.374 1_555 1_555
Dy1A O1A 2.315 1_555 1_555
N4A C5A 1.287 1_555 1_555
O1A C6A 1.302 1_555 1_555
O6A C16A 1.250 1_555 1_555
C1A C5A 1.489 1_555 1_555
C3A C4A 1.377 1_555 1_555
C7A C8A 1.414 1_555 1_555
C11A C12A 1.374 1_555 1_555
#END

data_CSD_CIF_YAMDIA
_audit_creation_date 2005-07-12
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD YAMDIA
_database_code_depnum_ccdc_archive 'CCDC 263190'
_chemical_formula_sum 'C94 H69 B1 F24 P2 Ru1'
_chemical_formula_moiety
;
C57 H45 P2 Ru1 1+,C32 H12 B1 F24 1-,C5 H12
;
_journal_coden_Cambridge 579
_journal_volume 24
_journal_year 2005
_journal_page_first 1410
_journal_name_full 'Organometallics '
loop_
_publ_author_name
"J.Diez"
"M.P.Gamasa"
"J.Gimeno"
"E.Lastra"
"A.Villar"
_chemical_name_systematic
;
(η⁵-Indenyl)-(2-(fluoren-9-ylidene)-4-(diphenylphosphinomethyl)cyclobut-1-y
lidene)-triphenylphosphine-ruthenium(ii) 
tetrakis(3,5-bis(trifluoromethyl)phenyl)borate pentane solvate
;
_cell_volume   8147.922
_exptl_crystal_colour 'brown'
_exptl_crystal_density_diffrn 1.49
_exptl_crystal_description 'prismatic'
_exptl_crystal_preparation 'diethyl ether/pentane'
_diffrn_ambient_temperature 100
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.041
_refine_ls_wR_factor_gt 0.041
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 21/c'
_symmetry_Int_Tables_number 14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,1/2+y,1/2-z
3 -x,-y,-z
4 x,-1/2-y,-1/2+z
_cell_length_a 13.2888(1)
_cell_length_b 24.3673(2)
_cell_length_c 25.4806(2)
_cell_angle_alpha 90
_cell_angle_beta 99.063(1)
_cell_angle_gamma 90
_cell_formula_units_Z 4
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
B 0.83
F 0.64
P 1.05
Ru 1.40
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Ru1 Ru 0.437345(13) 0.298825(7) 0.522769(7)
P1 P 0.48904(5) 0.26531(2) 0.60991(2)
P2 P 0.37369(5) 0.21523(2) 0.48895(2)
C1 C 0.47724(19) 0.33213(11) 0.44767(10)
C2 C 0.4440(2) 0.37578(10) 0.47769(10)
C3 C 0.5141(2) 0.38206(10) 0.52518(10)
C4 C 0.59970(19) 0.34628(10) 0.52195(9)
C5 C 0.57759(19) 0.31536(10) 0.47386(9)
C6 C 0.6520(2) 0.27974(11) 0.45846(11)
C7 C 0.7448(2) 0.27636(11) 0.49005(11)
C8 C 0.7665(2) 0.30662(11) 0.53818(11)
C9 C 0.6958(2) 0.34077(10) 0.55461(10)
C10 C 0.57437(19) 0.20613(9) 0.61616(10)
C11 C 0.63092(19) 0.1966(1) 0.5754(1)
C12 C 0.7025(2) 0.15462(11) 0.57958(11)
C13 C 0.7172(2) 0.12161(11) 0.62447(11)
C14 C 0.6621(2) 0.13107(11) 0.66542(11)
C15 C 0.5922(2) 0.17334(10) 0.66174(10)
C16 C 0.56624(19) 0.3161(1) 0.65228(9)
C17 C 0.6623(2) 0.30337(10) 0.68046(10)
C18 C 0.7195(2) 0.34334(11) 0.71075(11)
C19 C 0.6819(2) 0.39606(11) 0.71372(11)
C20 C 0.5864(2) 0.40900(11) 0.68589(11)
C21 C 0.5295(2) 0.3696(1) 0.65516(10)
C22 C 0.38885(18) 0.24687(10) 0.64941(9)
C23 C 0.3356(2) 0.28817(11) 0.67148(10)
C24 C 0.2552(2) 0.27533(11) 0.69811(10)
C25 C 0.2257(2) 0.22118(12) 0.70279(10)
C26 C 0.2779(2) 0.17981(11) 0.6811(1)
C27 C 0.3588(2) 0.19258(11) 0.65475(10)
C28 C 0.45269(19) 0.15462(10) 0.48824(10)
C29 C 0.4523(2) 0.11155(11) 0.52423(10)
C30 C 0.5187(2) 0.06768(11) 0.52292(13)
C31 C 0.5840(2) 0.06623(12) 0.48573(14)
C32 C 0.5844(2) 0.10866(12) 0.44965(13)
C33 C 0.5191(2) 0.15285(11) 0.45080(11)
C34 C 0.30142(19) 0.21514(11) 0.42098(10)
C35 C 0.2715(2) 0.16463(12) 0.39712(11)
C36 C 0.2032(2) 0.16271(13) 0.35011(11)
C37 C 0.1637(2) 0.21102(13) 0.32632(11)
C38 C 0.1937(2) 0.26109(13) 0.34900(11)
C39 C 0.2622(2) 0.26309(11) 0.39643(10)
C40 C 0.2703(2) 0.19919(10) 0.52655(10)
C41 C 0.22817(19) 0.25477(10) 0.54036(9)
C42 C 0.1421(2) 0.28356(10) 0.5017(1)
C43 C 0.20611(19) 0.33586(10) 0.50833(9)
C44 C 0.29719(19) 0.30389(10) 0.53151(9)
C45 C 0.17788(19) 0.38857(10) 0.49744(10)
C46 C 0.0843(2) 0.40558(11) 0.46153(10)
C47 C 0.0074(2) 0.37516(12) 0.43189(11)
C48 C -0.0696(2) 0.40241(14) 0.39861(12)
C49 C -0.0696(3) 0.45888(14) 0.39426(12)
C50 C 0.0075(2) 0.49002(13) 0.42353(12)
C51 C 0.0844(2) 0.46325(11) 0.45703(10)
C52 C 0.1743(2) 0.48487(11) 0.49180(11)
C53 C 0.2065(2) 0.53800(12) 0.50366(12)
C54 C 0.2926(3) 0.54625(12) 0.54138(13)
C55 C 0.3446(2) 0.50243(12) 0.56786(12)
C56 C 0.3129(2) 0.44872(11) 0.55585(11)
C57 C 0.2293(2) 0.4400(1) 0.5169(1)
C58 C 1.01680(17) 0.92748(10) 0.31036(9)
C59 C 0.99982(18) 0.89921(10) 0.35593(10)
C60 C 1.02131(18) 0.84372(10) 0.36315(9)
C61 C 1.05902(19) 0.8133(1) 0.32446(10)
C62 C 1.07369(18) 0.84003(10) 0.27843(9)
C63 C 1.05362(18) 0.89589(10) 0.27154(9)
C64 C 1.0041(2) 0.81703(10) 0.4138(1)
C65 C 1.1103(2) 0.80862(11) 0.23436(10)
C66 C 1.04207(19) 1.02249(9) 0.25779(9)
C67 C 1.14745(19) 1.01522(10) 0.26052(10)
C68 C 1.2033(2) 1.04337(10) 0.22746(10)
C69 C 1.1565(2) 1.08049(10) 0.1902(1)
C70 C 1.0531(2) 1.08945(10) 0.1878(1)
C71 C 0.9970(2) 1.06058(10) 0.22059(10)
C72 C 1.3154(2) 1.03322(13) 0.23213(12)
C73 C 1.0000(2) 1.13158(12) 0.15055(11)
C74 C 0.99968(18) 1.0297(1) 0.35382(9)
C75 C 1.06768(19) 1.01724(10) 0.39960(9)
C76 C 1.08088(19) 1.05165(10) 0.44399(10)
C77 C 1.0286(2) 1.10074(10) 0.44359(10)
C78 C 0.96301(19) 1.1150(1) 0.39781(10)
C79 C 0.94862(19) 1.08013(10) 0.35409(10)
C80 C 1.1535(2) 1.03500(11) 0.49238(10)
C81 C 0.9037(2) 1.16751(11) 0.39663(11)
C82 C 0.85823(18) 0.98450(9) 0.27845(9)
C83 C 0.78597(19) 0.98654(10) 0.31282(10)
C84 C 0.68346(19) 0.97379(10) 0.29601(10)
C85 C 0.6491(2) 0.95872(10) 0.24389(11)
C86 C 0.7194(2) 0.95653(11) 0.20911(10)
C87 C 0.8220(2) 0.96864(10) 0.22608(10)
C88 C 0.6104(2) 0.97766(12) 0.33499(11)
C89 C 0.6855(2) 0.93974(15) 0.15251(13)
C90 C 0.5220(7) 0.3196(3) 0.8018(2)
H1 H 0.57200 0.32730 0.83350
H2 H 0.47550 0.35080 0.79440
H3 H 0.55750 0.31350 0.77140
C91 C 0.4647(4) 0.2713(3) 0.81072(19)
H4 H 0.40900 0.28210 0.83020
H5 H 0.43310 0.25650 0.77580
C92 C 0.5204(3) 0.23031(19) 0.83869(12)
H6 H 0.57320 0.24720 0.86550
H7 H 0.47460 0.20880 0.85800
C93 C 0.5929(7) 0.1466(3) 0.8243(4)
H8 H 0.64770 0.14880 0.85490
H9 H 0.61700 0.12650 0.79540
H10 H 0.53420 0.12750 0.83470
B1 B 0.9806(2) 0.99141(11) 0.30013(10)
F1 F 1.07394(13) 0.83179(9) 0.45528(6)
F2 F 0.91447(12) 0.83107(6) 0.42772(6)
F3 F 1.00560(17) 0.76237(7) 0.41159(8)
F4 F 1.03939(14) 0.80424(8) 0.19164(7)
F5 F 1.1427(2) 0.75879(8) 0.24866(7)
F6 F 1.18895(14) 0.83375(9) 0.21668(7)
F7 F 1.3371(2) 0.98183(11) 0.2260(2)
F8 F 1.35934(17) 1.05905(14) 0.19817(13)
F9 F 1.36298(19) 1.0417(2) 0.27911(13)
F10 F 1.05064(15) 1.14386(8) 0.11072(7)
F11 F 0.98748(18) 1.17856(7) 0.17586(8)
F12 F 0.90720(14) 1.11575(8) 0.12792(8)
F13 F 1.15358(15) 0.98168(7) 0.50177(7)
F14 F 1.24947(15) 1.04714(10) 0.48811(9)
F15 F 1.1356(2) 1.05947(11) 0.53634(8)
F16 F 0.95566(15) 1.20745(7) 0.42471(8)
F17 F 0.81871(15) 1.16180(8) 0.41780(9)
F18 F 0.87560(19) 1.18684(8) 0.34781(7)
F19 F 0.65146(15) 0.96088(13) 0.38316(8)
F20 F 0.57750(17) 1.02831(8) 0.34008(9)
F21 F 0.52725(14) 0.94711(9) 0.32121(9)
F22 F 0.58832(15) 0.94754(10) 0.13584(8)
F23 F 0.7026(4) 0.88937(16) 0.14410(14)
F24 F 0.7296(3) 0.9678(2) 0.11913(10)
C94 C 0.5662(8) 0.1957(5) 0.8083(3)
H11 H 0.52000 0.19190 0.77400
H12 H 0.62830 0.21450 0.80060
H13 H 0.693(2) 0.2678(13) 0.6795(11)
H14 H 0.904(2) 1.0905(11) 0.3233(11)
H15 H 0.297(2) 0.1790(11) 0.5580(11)
H16 H 0.134(2) 0.2685(12) 0.4657(12)
H17 H 0.394(2) 0.1626(13) 0.6413(12)
H18 H 0.927(2) 1.0675(11) 0.2168(11)
H19 H 0.972(2) 0.9171(11) 0.3808(11)
H20 H 1.195(2) 1.1000(13) 0.1698(12)
H21 H 0.465(2) 0.3788(11) 0.6371(11)
H22 H 0.386(2) 0.3945(12) 0.4703(11)
H23 H 0.807(2) 0.9954(12) 0.3483(13)
H24 H 1.073(2) 0.7773(13) 0.3290(11)
H25 H 0.448(2) 0.3200(13) 0.4157(13)
H26 H 0.077(3) 0.2868(12) 0.5143(12)
H27 H 0.355(2) 0.3254(13) 0.6688(11)
H28 H 0.211(2) 0.2542(11) 0.5771(11)
H29 H 0.560(2) 0.4437(13) 0.6884(12)
H30 H 1.182(2) 0.9908(12) 0.2843(12)
H31 H 0.710(2) 0.3608(13) 0.5850(13)
H32 H 0.641(2) 0.2614(13) 0.4274(13)
H33 H 1.036(2) 1.1232(12) 0.4732(12)
H34 H 1.105(2) 0.9845(12) 0.4031(11)
H35 H 0.220(2) 0.1779(13) 0.5059(13)
H36 H 0.519(2) 0.1842(12) 0.4256(12)
H37 H 0.121(3) 0.2106(13) 0.2943(14)
H38 H 0.511(2) 0.4091(12) 0.5515(12)
H39 H 0.559(2) 0.1811(12) 0.6909(12)
H40 H 0.345(2) 0.4192(14) 0.5746(12)
H41 H 0.583(3) 0.9510(13) 0.2331(13)
H42 H 0.619(2) 0.2189(12) 0.5436(12)
H43 H 0.785(3) 0.3325(13) 0.7308(13)
H44 H 1.065(2) 0.9112(11) 0.2403(11)
H45 H 0.280(2) 0.2976(13) 0.4123(12)
H46 H 0.865(3) 0.9650(13) 0.2025(13)
H47 H 0.797(2) 0.2524(13) 0.4784(13)
H48 H 0.297(2) 0.1312(13) 0.4132(12)
H49 H 0.411(2) 0.1124(12) 0.5504(12)
H50 H 0.720(2) 0.4229(13) 0.7350(13)
H51 H 0.220(3) 0.3053(13) 0.7136(13)
H52 H 0.400(3) 0.5094(13) 0.5940(13)
H53 H 0.260(2) 0.1439(13) 0.6834(12)
H54 H 0.006(3) 0.3376(15) 0.4354(13)
H55 H 0.740(2) 0.1490(12) 0.5497(12)
H56 H 0.768(2) 0.0918(13) 0.6275(12)
H57 H 0.630(3) 0.1052(14) 0.4259(13)
H58 H 0.831(3) 0.3031(12) 0.5603(13)
H59 H 0.170(3) 0.2957(15) 0.3338(15)
H60 H 0.674(3) 0.1089(14) 0.6963(14)
H61 H 0.183(3) 0.1293(16) 0.3345(15)
H62 H 0.312(3) 0.5813(17) 0.5495(15)
H63 H 0.171(3) 0.2109(13) 0.7205(13)
H64 H 0.522(3) 0.0380(14) 0.5493(14)
H65 H 0.007(2) 0.5311(14) 0.4218(12)
H66 H 0.171(3) 0.5666(15) 0.4882(14)
H67 H -0.122(3) 0.3817(16) 0.3789(15)
H68 H 0.629(3) 0.0351(16) 0.4861(15)
H69 H -0.128(3) 0.4741(15) 0.3714(14)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Ru1 P1 2.364 1_555 1_555
P1 C10 1.826 1_555 1_555
P2 Ru1 2.319 1_555 1_555
C1 Ru1 2.218 1_555 1_555
C2 Ru1 2.208 1_555 1_555
C3 Ru1 2.267 1_555 1_555
C4 Ru1 2.451 1_555 1_555
C5 Ru1 2.433 1_555 1_555
C6 C5 1.417 1_555 1_555
C7 C6 1.365 1_555 1_555
C8 C7 1.421 1_555 1_555
C9 C4 1.417 1_555 1_555
C10 C11 1.394 1_555 1_555
C11 C12 1.389 1_555 1_555
C12 C13 1.387 1_555 1_555
C13 C14 1.385 1_555 1_555
C14 C15 1.380 1_555 1_555
C15 C10 1.399 1_555 1_555
C16 P1 1.844 1_555 1_555
C17 C16 1.397 1_555 1_555
C18 C17 1.392 1_555 1_555
C19 C18 1.385 1_555 1_555
C20 C19 1.389 1_555 1_555
C21 C16 1.398 1_555 1_555
C22 P1 1.847 1_555 1_555
C23 C22 1.398 1_555 1_555
C24 C23 1.389 1_555 1_555
C25 C24 1.387 1_555 1_555
C26 C25 1.387 1_555 1_555
C27 C22 1.395 1_555 1_555
C28 P2 1.814 1_555 1_555
C29 C28 1.394 1_555 1_555
C30 C29 1.390 1_555 1_555
C31 C30 1.382 1_555 1_555
C32 C31 1.384 1_555 1_555
C33 C28 1.399 1_555 1_555
C34 P2 1.843 1_555 1_555
C35 C34 1.402 1_555 1_555
C36 C35 1.385 1_555 1_555
C37 C36 1.389 1_555 1_555
C38 C37 1.382 1_555 1_555
C39 C34 1.388 1_555 1_555
C40 P2 1.837 1_555 1_555
C41 C40 1.528 1_555 1_555
C42 C41 1.554 1_555 1_555
C43 C42 1.527 1_555 1_555
C44 Ru1 1.914 1_555 1_555
C45 C43 1.354 1_555 1_555
C46 C45 1.482 1_555 1_555
C47 C46 1.386 1_555 1_555
C48 C47 1.391 1_555 1_555
C49 C48 1.380 1_555 1_555
C50 C49 1.393 1_555 1_555
C51 C46 1.410 1_555 1_555
C52 C51 1.468 1_555 1_555
C53 C52 1.382 1_555 1_555
C54 C53 1.388 1_555 1_555
C55 C54 1.388 1_555 1_555
C56 C55 1.394 1_555 1_555
C57 C45 1.475 1_555 1_555
C58 C59 1.399 1_555 1_555
C59 C60 1.388 1_555 1_555
C60 C61 1.389 1_555 1_555
C61 C62 1.382 1_555 1_555
C62 C63 1.393 1_555 1_555
C63 C58 1.401 1_555 1_555
C64 C60 1.495 1_555 1_555
C65 C62 1.502 1_555 1_555
C66 C67 1.402 1_555 1_555
C67 C68 1.388 1_555 1_555
C68 C69 1.386 1_555 1_555
C69 C70 1.383 1_555 1_555
C70 C71 1.395 1_555 1_555
C71 C66 1.393 1_555 1_555
C72 C68 1.496 1_555 1_555
C73 C70 1.497 1_555 1_555
C74 C75 1.392 1_555 1_555
C75 C76 1.397 1_555 1_555
C76 C77 1.383 1_555 1_555
C77 C78 1.386 1_555 1_555
C78 C79 1.390 1_555 1_555
C79 C74 1.404 1_555 1_555
C80 C76 1.497 1_555 1_555
C81 C78 1.501 1_555 1_555
C82 C83 1.399 1_555 1_555
C83 C84 1.397 1_555 1_555
C84 C85 1.384 1_555 1_555
C85 C86 1.386 1_555 1_555
C86 C87 1.395 1_555 1_555
C87 C82 1.400 1_555 1_555
C88 C84 1.497 1_555 1_555
C89 C86 1.499 1_555 1_555
C90 H1 0.980 1_555 1_555
H2 C90 0.979 1_555 1_555
H3 C90 0.980 1_555 1_555
C91 C90 1.439 1_555 1_555
H4 C91 0.990 1_555 1_555
H5 C91 0.990 1_555 1_555
C92 C91 1.374 1_555 1_555
H6 C92 0.989 1_555 1_555
H7 C92 0.991 1_555 1_555
C93 H8 0.981 1_555 1_555
H9 C93 0.979 1_555 1_555
H10 C93 0.980 1_555 1_555
B1 C58 1.639 1_555 1_555
F1 C64 1.341 1_555 1_555
F2 C64 1.340 1_555 1_555
F3 C64 1.333 1_555 1_555
F4 C65 1.327 1_555 1_555
F5 C65 1.320 1_555 1_555
F6 C65 1.349 1_555 1_555
F7 C72 1.300 1_555 1_555
F8 C72 1.283 1_555 1_555
F9 C72 1.279 1_555 1_555
F10 C73 1.337 1_555 1_555
F11 C73 1.337 1_555 1_555
F12 C73 1.333 1_555 1_555
F13 C80 1.321 1_555 1_555
F14 C80 1.330 1_555 1_555
F15 C80 1.323 1_555 1_555
F16 C81 1.334 1_555 1_555
F17 C81 1.333 1_555 1_555
F18 C81 1.328 1_555 1_555
F19 C88 1.327 1_555 1_555
F20 C88 1.323 1_555 1_555
F21 C88 1.333 1_555 1_555
F22 C89 1.308 1_555 1_555
F23 C89 1.273 1_555 1_555
F24 C89 1.301 1_555 1_555
C94 C92 1.353 1_555 1_555
H11 C94 0.990 1_555 1_555
H12 C94 0.990 1_555 1_555
H13 C17 0.960 1_555 1_555
H14 C79 0.940 1_555 1_555
H15 C40 0.959 1_555 1_555
H16 C42 0.978 1_555 1_555
H17 C27 0.959 1_555 1_555
H18 C71 0.935 1_555 1_555
H19 C59 0.896 1_555 1_555
H20 C69 0.917 1_555 1_555
H21 C21 0.934 1_555 1_555
H22 C2 0.890 1_555 1_555
H23 C83 0.929 1_555 1_555
H24 C61 0.900 1_555 1_555
H25 C1 0.896 1_555 1_555
H26 C42 0.972 1_555 1_555
H27 C23 0.949 1_555 1_555
H28 C41 0.998 1_555 1_555
H29 C20 0.922 1_555 1_555
H30 C67 0.919 1_555 1_555
H31 C9 0.910 1_555 1_555
H32 C6 0.901 1_555 1_555
H33 C77 0.925 1_555 1_555
H34 C75 0.936 1_555 1_555
H35 C40 0.939 1_555 1_555
H36 C33 0.998 1_555 1_555
H37 C37 0.918 1_555 1_555
H38 C3 0.946 1_555 1_555
H39 C15 0.941 1_555 1_555
H40 C56 0.929 1_555 1_555
H41 C85 0.898 1_555 1_555
H42 C11 0.968 1_555 1_555
H43 C18 0.974 1_555 1_555
H44 C63 0.913 1_555 1_555
H45 C39 0.947 1_555 1_555
H46 C87 0.896 1_555 1_555
H47 C7 0.987 1_555 1_555
H48 C35 0.950 1_555 1_555
H49 C29 0.928 1_555 1_555
H50 C19 0.944 1_555 1_555
H51 C24 0.983 1_555 1_555
H52 C55 0.927 1_555 1_555
H53 C26 0.911 1_555 1_555
H54 C47 0.920 1_555 1_555
H55 C12 0.983 1_555 1_555
H56 C13 0.986 1_555 1_555
H57 C32 0.925 1_555 1_555
H58 C8 0.953 1_555 1_555
H59 C38 0.960 1_555 1_555
H60 C14 0.947 1_555 1_555
H61 C36 0.927 1_555 1_555
H62 C54 0.907 1_555 1_555
H63 C25 0.948 1_555 1_555
H64 C30 0.984 1_555 1_555
H65 C50 1.002 1_555 1_555
H66 C53 0.897 1_555 1_555
H67 C48 0.939 1_555 1_555
H68 C31 0.965 1_555 1_555
H69 C49 0.968 1_555 1_555
C1 C2 1.421 1_555 1_555
C1 C5 1.453 1_555 1_555
C2 C3 1.414 1_555 1_555
C3 C4 1.446 1_555 1_555
C4 C5 1.429 1_555 1_555
C8 C9 1.369 1_555 1_555
C20 C21 1.386 1_555 1_555
C26 C27 1.390 1_555 1_555
C32 C33 1.386 1_555 1_555
C38 C39 1.395 1_555 1_555
C41 C44 1.546 1_555 1_555
C43 C44 1.482 1_555 1_555
C50 C51 1.387 1_555 1_555
C52 C57 1.411 1_555 1_555
C56 C57 1.385 1_555 1_555
C66 B1 1.638 1_555 1_555
C74 B1 1.642 1_555 1_555
C82 B1 1.642 1_555 1_555
C93 C94 1.295 1_555 1_555
#END

data_CSD_CIF_YEBWOS
_audit_creation_date 2006-04-19
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD YEBWOS
_database_code_depnum_ccdc_archive 'CCDC 282199'
_chemical_formula_sum 'C11 H25 Br2 P1 Se1'
_chemical_formula_moiety
;
C11 H25 Br2 P1 Se1
;
_journal_coden_Cambridge 1290
_journal_year 2006
_journal_page_first 88
_journal_name_full 'Eur.J.Inorg.Chem. '
loop_
_publ_author_name
"C.G.Hrib"
"F.Ruthe"
"E.Seppala"
"M.Batcher"
"C.Druckenbrodt"
"C.Wismach"
"P.G.Jones"
"W.-W.du Mont"
"V.Lippolis"
"F.A.Devillanova"
"M.Buhl"
_chemical_name_systematic
;
Dibromo-(isopropyl(di-t-butyl)phosphine) selenide
;
_cell_volume   1560.673
_exptl_crystal_colour 'red'
_exptl_crystal_density_diffrn 1.818
_exptl_crystal_description 'prism'
_diffrn_ambient_temperature 173
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.0391
_refine_ls_wR_factor_gt 0.0391
_symmetry_cell_setting orthorhombic
_symmetry_space_group_name_H-M 'P n a 21'
_symmetry_Int_Tables_number 33
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,1/2+z
3 1/2+x,1/2-y,z
4 1/2-x,1/2+y,1/2+z
_cell_length_a 15.8682(15)
_cell_length_b 8.4982(10)
_cell_length_c 11.5733(10)
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
Br 1.21
P 1.05
Se 1.22
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Se1 Se 0.70554(5) 0.92249(8) 0.2367(3)
Br1 Br 0.87110(5) 0.93459(10) 0.2355(3)
Br2 Br 0.55740(5) 0.80485(10) 0.2338(4)
P1 P 0.67086(12) 1.1856(2) 0.2357(6)
C1 C 0.7723(5) 1.2849(10) 0.2777(7)
H1 H 0.81410 1.22390 0.23110
C2 C 0.8022(8) 1.2460(15) 0.4051(8)
H2 H 0.79600 1.13300 0.41950
H3 H 0.76760 1.30500 0.46030
H4 H 0.86150 1.27600 0.41420
C3 C 0.7769(5) 1.4583(8) 0.2148(11)
H5 H 0.75660 1.44940 0.13510
H6 H 0.83540 1.49560 0.21440
H7 H 0.74160 1.53310 0.25730
C4 C 0.6409(6) 1.2399(12) 0.0913(9)
C5 C 0.5791(10) 1.121(2) 0.0377(15)
H8 H 0.60160 1.01450 0.04660
H9 H 0.57190 1.14470 -0.04460
H10 H 0.52450 1.12880 0.07700
C6 C 0.5979(10) 1.4042(15) 0.0753(17)
H11 H 0.63090 1.48460 0.11590
H12 H 0.54080 1.40080 0.10730
H13 H 0.59530 1.42990 -0.00710
C7 C 0.7250(6) 1.2239(14) 0.0209(8)
H14 H 0.76850 1.29010 0.05620
H15 H 0.71540 1.25760 -0.05900
H16 H 0.74350 1.11390 0.02170
C8 C 0.5891(7) 1.2256(13) 0.3503(9)
C9 C 0.4958(5) 1.1989(13) 0.3081(9)
H17 H 0.48360 1.26980 0.24340
H18 H 0.45680 1.22080 0.37180
H19 H 0.48890 1.08960 0.28290
C10 C 0.6022(10) 1.119(2) 0.4578(13)
H20 H 0.65990 1.13210 0.48660
H21 H 0.59280 1.00920 0.43640
H22 H 0.56220 1.14970 0.51830
C11 C 0.6004(12) 1.4051(15) 0.3841(17)
H23 H 0.59320 1.47060 0.31510
H24 H 0.65690 1.42150 0.41610
H25 H 0.55800 1.43420 0.44190
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Se1 Br1 2.629 1_555 1_555
Br2 Se1 2.555 1_555 1_555
P1 Se1 2.303 1_555 1_555
C1 P1 1.881 1_555 1_555
H1 C1 1.000 1_555 1_555
C2 C1 1.584 1_555 1_555
H2 C2 0.980 1_555 1_555
H3 C2 0.980 1_555 1_555
H4 C2 0.981 1_555 1_555
C3 C1 1.645 1_555 1_555
H5 C3 0.980 1_555 1_555
H6 C3 0.981 1_555 1_555
H7 C3 0.980 1_555 1_555
C4 P1 1.798 1_555 1_555
C5 C4 1.539 1_555 1_555
H8 C5 0.978 1_555 1_555
H9 C5 0.980 1_555 1_555
H10 C5 0.981 1_555 1_555
C6 C4 1.565 1_555 1_555
H11 C6 0.981 1_555 1_555
H12 C6 0.979 1_555 1_555
H13 C6 0.979 1_555 1_555
C7 C4 1.569 1_555 1_555
H14 C7 0.980 1_555 1_555
H15 C7 0.980 1_555 1_555
H16 C7 0.980 1_555 1_555
C8 P1 1.886 1_555 1_555
C9 C8 1.575 1_555 1_555
H17 C9 0.980 1_555 1_555
H18 C9 0.980 1_555 1_555
H19 C9 0.980 1_555 1_555
C10 C8 1.553 1_555 1_555
H20 C10 0.981 1_555 1_555
H21 C10 0.977 1_555 1_555
H22 C10 0.980 1_555 1_555
C11 C8 1.585 1_555 1_555
H23 C11 0.980 1_555 1_555
H24 C11 0.980 1_555 1_555
H25 C11 0.980 1_555 1_555
#END

data_CSD_CIF_YEBYUB
_audit_creation_date 2012-09-26
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD YEBYUB
_database_code_depnum_ccdc_archive 'CCDC 876228'
_chemical_formula_sum 'C34.5 H21 Cl1 Fe4 O10 S2'
_chemical_formula_moiety
;
C34 H20 Fe4 O10 S2,0.5(C1 H2 Cl2)
;
_journal_coden_Cambridge 222
_journal_volume 41
_journal_year 2012
_journal_page_first 11125
_journal_name_full 'Dalton Trans. '
loop_
_publ_author_name
"Jia Zhao"
"Zhenhong Wei"
"Xianghua Zeng"
"Xiaoming Liu"
_chemical_name_systematic
;
(μ₂-3,6-bis((Ferrocenoyl)oxy)benzene-1,2-dithiolato)-hexacarbonyl-di-iron 
dichloromethane solvate
;
_cell_volume   3731.589
_exptl_crystal_colour 'red'
_exptl_crystal_density_diffrn 1.635
_exptl_crystal_description 'block'
_diffrn_ambient_temperature 296
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.0403
_refine_ls_wR_factor_gt 0.0403
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 21/c'
_symmetry_Int_Tables_number 14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,1/2+y,1/2-z
3 -x,-y,-z
4 x,-1/2-y,-1/2+z
_cell_length_a 11.702(2)
_cell_length_b 16.020(3)
_cell_length_c 20.250(4)
_cell_angle_alpha 90
_cell_angle_beta 100.585(2)
_cell_angle_gamma 90
_cell_formula_units_Z 4
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
Cl 0.84
Fe 1.42
O 0.68
S 1.02
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Fe1 Fe 0.47550(4) 0.97688(3) 0.26158(2)
Fe2 Fe -0.05289(4) 0.84653(3) 0.28168(2)
Fe3 Fe -0.50363(4) 0.77074(3) 0.01481(2)
Fe4 Fe 0.01364(4) 0.75674(3) 0.19635(3)
S1 S 0.09151(6) 0.88394(5) 0.22784(4)
S2 S -0.14975(6) 0.83522(5) 0.17397(4)
C1 C 0.0552(4) 0.7496(3) 0.1145(3)
C2 C 0.1343(4) 0.7055(3) 0.2472(3)
C3 C -0.0719(3) 0.6643(2) 0.1947(2)
C4 C 0.0522(4) 0.8211(3) 0.3548(2)
C5 C -0.1006(3) 0.9483(2) 0.3039(2)
C6 C -0.1582(3) 0.7806(2) 0.31100(19)
C7 C 0.0663(3) 1.0145(2) 0.13576(17)
C8 C 0.0170(3) 0.94794(19) 0.16233(16)
C9 C -0.0970(3) 0.92385(19) 0.13546(16)
C10 C -0.1585(3) 0.9657(2) 0.08130(16)
C11 C -0.1093(3) 1.0342(2) 0.05472(17)
H1 H -0.15180 1.06330 0.01860
C12 C 0.0027(3) 1.0589(2) 0.08206(17)
H2 H 0.03550 1.10500 0.06470
C13 C 0.5281(3) 1.0960(2) 0.2467(2)
H3 H 0.57020 1.13300 0.28140
C14 C 0.5790(3) 1.0399(3) 0.2071(2)
H4 H 0.66250 1.03120 0.20950
C15 C 0.4885(3) 0.9971(3) 0.16399(18)
H5 H 0.49840 0.95420 0.13100
C16 C 0.3812(3) 1.0274(2) 0.17736(16)
C17 C 0.4051(3) 1.0888(2) 0.22867(19)
H6 H 0.34750 1.12050 0.24800
C18 C 0.2684(3) 0.9960(2) 0.14414(15)
C19 C 0.3832(4) 0.9252(4) 0.3263(2)
H7 H 0.30660 0.94390 0.33340
C20 C 0.4022(4) 0.8664(3) 0.2824(2)
H8 H 0.34180 0.83610 0.25180
C21 C 0.5172(4) 0.8556(2) 0.2872(2)
H9 H 0.55270 0.81670 0.25950
C22 C 0.5799(4) 0.9099(3) 0.3348(2)
H10 H 0.66460 0.91380 0.34850
C23 C 0.4925(6) 0.9559(3) 0.3613(2)
H11 H 0.50540 0.99770 0.39730
C24 C -0.2787(3) 0.8730(2) 0.01075(15)
C25 C -0.3988(3) 0.85480(18) -0.01974(14)
C26 C -0.5033(3) 0.89368(19) -0.00875(16)
H12 H -0.50930 0.94060 0.02150
C27 C -0.5970(3) 0.8525(2) -0.05082(19)
H13 H -0.67960 0.86550 -0.05370
C28 C -0.5523(3) 0.7899(2) -0.08676(18)
H14 H -0.59830 0.75130 -0.11860
C29 C -0.4305(3) 0.7898(2) -0.06830(17)
H15 H -0.37680 0.75200 -0.08540
C30 C -0.4630(5) 0.7514(4) 0.1165(3)
H16 H -0.41750 0.79000 0.14860
C31 C -0.5781(6) 0.7542(4) 0.0975(3)
H17 H -0.62990 0.79400 0.11400
C32 C -0.6129(5) 0.6926(4) 0.0504(3)
H18 H -0.69300 0.67930 0.02910
C33 C -0.5079(9) 0.6498(3) 0.0394(3)
H19 H -0.50180 0.60100 0.01110
C34 C -0.4178(5) 0.6908(3) 0.0845(3)
H20 H -0.33490 0.67720 0.09030
O1 O 0.0828(4) 0.7489(3) 0.0638(2)
O2 O 0.2090(3) 0.6737(2) 0.2828(3)
O3 O -0.1270(3) 0.60553(19) 0.1939(2)
O4 O 0.1196(3) 0.8033(3) 0.39986(19)
O5 O -0.1310(3) 1.01240(19) 0.3155(2)
O6 O -0.2223(3) 0.73895(19) 0.32957(19)
O7 O 0.2509(2) 0.93999(19) 0.10449(13)
O8 O 0.17917(19) 1.03984(14) 0.16330(12)
O9 O -0.1945(2) 0.83659(18) 0.00123(16)
O10 O -0.27153(18) 0.94168(13) 0.05272(11)
Cl1 Cl 0.8497(8) 0.8803(6) 0.4855(5)
Cl2 Cl 0.7899(11) 0.9900(8) 0.5256(6)
C35 C 0.928(2) 0.9640(14) 0.5039(16)
H21 H 0.99230 0.95910 0.54120
H22 H 0.94750 0.99420 0.46610
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Fe1 C13 2.044 1_555 1_555
Fe2 Fe4 2.481 1_555 1_555
Fe3 C25 2.031 1_555 1_555
Fe4 S1 2.275 1_555 1_555
S1 Fe2 2.254 1_555 1_555
S2 Fe2 2.273 1_555 1_555
C1 Fe4 1.815 1_555 1_555
C2 Fe4 1.787 1_555 1_555
C3 Fe4 1.784 1_555 1_555
C4 Fe2 1.789 1_555 1_555
C5 Fe2 1.807 1_555 1_555
C6 Fe2 1.804 1_555 1_555
C7 C8 1.369 1_555 1_555
C8 S1 1.774 1_555 1_555
C9 S2 1.784 1_555 1_555
C10 C9 1.371 1_555 1_555
C11 C10 1.393 1_555 1_555
H1 C11 0.931 1_555 1_555
C12 C7 1.395 1_555 1_555
H2 C12 0.931 1_555 1_555
C13 H3 0.980 1_555 1_555
C14 Fe1 2.048 1_555 1_555
H4 C14 0.979 1_555 1_555
C15 Fe1 2.036 1_555 1_555
H5 C15 0.980 1_555 1_555
C16 Fe1 2.022 1_555 1_555
C17 Fe1 2.034 1_555 1_555
H6 C17 0.981 1_555 1_555
C18 C16 1.457 1_555 1_555
C19 Fe1 2.022 1_555 1_555
H7 C19 0.980 1_555 1_555
C20 Fe1 2.044 1_555 1_555
H8 C20 0.979 1_555 1_555
C21 Fe1 2.047 1_555 1_555
H9 C21 0.980 1_555 1_555
C22 Fe1 2.044 1_555 1_555
H10 C22 0.981 1_555 1_555
C23 Fe1 2.021 1_555 1_555
H11 C23 0.981 1_555 1_555
C24 C25 1.457 1_555 1_555
C25 C26 1.426 1_555 1_555
C26 Fe3 2.027 1_555 1_555
H12 C26 0.980 1_555 1_555
C27 Fe3 2.035 1_555 1_555
H13 C27 0.980 1_555 1_555
C28 Fe3 2.054 1_555 1_555
H14 C28 0.980 1_555 1_555
C29 Fe3 2.046 1_555 1_555
H15 C29 0.981 1_555 1_555
C30 Fe3 2.050 1_555 1_555
H16 C30 0.980 1_555 1_555
C31 Fe3 2.042 1_555 1_555
H17 C31 0.980 1_555 1_555
C32 Fe3 2.015 1_555 1_555
H18 C32 0.981 1_555 1_555
C33 Fe3 2.003 1_555 1_555
H19 C33 0.980 1_555 1_555
C34 Fe3 2.030 1_555 1_555
H20 C34 0.980 1_555 1_555
O1 C1 1.132 1_555 1_555
O2 C2 1.145 1_555 1_555
O3 C3 1.140 1_555 1_555
O4 C4 1.128 1_555 1_555
O5 C5 1.126 1_555 1_555
O6 C6 1.119 1_555 1_555
O7 C18 1.196 1_555 1_555
O8 C7 1.396 1_555 1_555
O9 C24 1.191 1_555 1_555
O10 C10 1.397 1_555 1_555
Cl1 C35 1.628 1_555 1_555
Cl2 C35 1.800 1_555 1_555
C35 H21 0.966 1_555 1_555
H22 C35 0.968 1_555 1_555
Fe4 S2 2.263 1_555 1_555
C8 C9 1.399 1_555 1_555
C11 C12 1.384 1_555 1_555
C13 C14 1.407 1_555 1_555
C13 C17 1.423 1_555 1_555
C14 C15 1.419 1_555 1_555
C15 C16 1.418 1_555 1_555
C16 C17 1.421 1_555 1_555
C18 O8 1.372 1_555 1_555
C19 C20 1.342 1_555 1_555
C19 C23 1.431 1_555 1_555
C20 C21 1.343 1_555 1_555
C21 C22 1.402 1_555 1_555
C22 C23 1.442 1_555 1_555
C24 O10 1.383 1_555 1_555
C25 C29 1.433 1_555 1_555
C26 C27 1.421 1_555 1_555
C27 C28 1.396 1_555 1_555
C28 C29 1.406 1_555 1_555
C30 C31 1.332 1_555 1_555
C30 C34 1.330 1_555 1_555
C31 C32 1.381 1_555 1_555
C32 C33 1.459 1_555 1_555
C33 C34 1.422 1_555 1_555
#END

data_CSD_CIF_YEGFEV
_audit_creation_date 1995-01-30
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD YEGFEV
_chemical_formula_sum 'C41 H73 Er1 N6 O2'
_chemical_formula_moiety
;
C41 H73 Er1 N6 O2
;
_journal_coden_Cambridge 154
_journal_volume 47
_journal_year 1994
_journal_page_first 1223
_journal_name_full 'Aust.J.Chem. '
loop_
_publ_author_name
"J.E.Cosgriff"
"G.B.Deacon"
"B.M.Gatehouse"
"H.Hemling"
"H.Schumann"
_chemical_name_systematic
;
tris(3,5-Di-t-butylpyrazolato)-bis(tetrahydrofuran)-erbium(iii)
;
_cell_volume   2191.178
_exptl_crystal_colour 'pink'
_exptl_crystal_density_diffrn 1.287
_exptl_special_details
;
y(C51) is 0.3765, not 0.3675

;
_diffrn_ambient_temperature 135
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.0374
_refine_ls_wR_factor_gt 0.0374
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 21'
_symmetry_Int_Tables_number 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,1/2+y,-z
_cell_length_a 9.738(4)
_cell_length_b 19.602(4)
_cell_length_c 11.636(4)
_cell_angle_alpha 90
_cell_angle_beta 99.42(3)
_cell_angle_gamma 90
_cell_formula_units_Z 2
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
Er 1.73
N 0.68
O 0.68
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Er1 Er 0.19976(4) 0.25000 0.30908(3)
O1 O 0.0214(6) 0.2609(8) 0.4235(5)
C1 C -0.1243(8) 0.2498(12) 0.3864(8)
C2 C 0.0439(10) 0.2932(7) 0.5432(8)
C3 C -0.1878(11) 0.2714(8) 0.4896(10)
C4 C -0.0999(11) 0.2858(9) 0.5741(10)
O2 O 0.3636(8) 0.3166(4) 0.2345(6)
C5 C 0.3412(11) 0.3486(7) 0.1232(9)
C6 C 0.4644(13) 0.3765(10) 0.0938(11)
C7 C 0.5619(11) 0.3559(10) 0.1848(12)
C8 C 0.5000(11) 0.3357(9) 0.2912(10)
N1 N 0.3335(9) 0.2191(8) 0.4818(9)
N2 N 0.3507(9) 0.2874(5) 0.4793(9)
C9 C 0.4263(8) 0.3189(5) 0.5679(7)
C10 C 0.4667(9) 0.3956(5) 0.5699(8)
C11 C 0.3355(13) 0.4356(10) 0.5418(13)
C12 C 0.5565(14) 0.4118(8) 0.4903(12)
C13 C 0.5329(13) 0.4121(8) 0.6838(11)
C14 C 0.4612(8) 0.2698(5) 0.6493(7)
C15 C 0.3978(9) 0.2122(6) 0.6021(8)
C16 C 0.400(1) 0.1409(5) 0.6502(8)
C17 C 0.374(11) 0.1470(7) 0.7762(9)
C18 C 0.5461(11) 0.1104(7) 0.6542(11)
C19 C 0.2985(12) 0.0922(7) 0.5786(10)
N3 N 0.0619(9) 0.3415(4) 0.2358(7)
N4 N 0.0375(8) 0.2878(4) 0.1596(7)
C20 C -0.0490(9) 0.3080(5) 0.0631(8)
C21 C -0.0892(8) 0.2604(7) -0.0361(7)
C22 C 0.0291(11) 0.2266(7) -0.0912(11)
C23 C -0.1307(14) 0.1951(8) 0.0055(11)
C24 C -0.2026(11) 0.2853(7) -0.1243(10)
C25 C -0.0832(9) 0.3753(5) 0.0766(8)
C26 C -0.0108(10) 0.3939(6) 0.1850(9)
C27 C -0.0024(11) 0.4719(8) 0.2435(11)
C28 C -0.0941(12) 0.5084(8) 0.1749(12)
C29 C -0.0556(13) 0.4512(8) 0.3518(13)
C30 C 0.1413(11) 0.4909(7) 0.2574(11)
N5 N 0.1582(7) 0.1352(4) 0.2444(7)
N6 N 0.2722(8) 0.1591(5) 0.1991(6)
C31 C 0.3191(9) 0.1095(6) 0.1393(7)
C32 C 0.4510(11) 0.1158(7) 0.0934(11)
C33 C 0.4134(11) 0.1676(8) -0.0184(10)
C34 C 0.4930(11) 0.0544(7) 0.035(10)
C35 C 0.5645(13) 0.1342(11) 0.1921(13)
C36 C 0.2375(9) 0.0509(5) 0.1466(8)
C37 C 0.1371(9) 0.0704(5) 0.2131(8)
C38 C 0.0219(11) 0.0341(7) 0.2461(10)
C39 C 0.0856(10) -0.0375(6) 0.3076(9)
C40 C -0.0914(11) 0.0033(8) 0.1372(10)
C41 C -0.0505(10) 0.0642(7) 0.3413(11)
H1 H -0.15960 0.27490 0.31810
H2 H -0.14040 0.20250 0.37220
H3 H 0.11300 0.27010 0.59610
H4 H 0.06770 0.34010 0.54020
H5 H -0.24740 0.23660 0.50960
H6 H -0.24060 0.31150 0.46790
H7 H -0.12610 0.32640 0.60950
H8 H -0.09680 0.24900 0.62770
H9 H 0.30590 0.31540 0.06650
H10 H 0.27470 0.38400 0.12350
H11 H 0.45800 0.42470 0.08640
H12 H 0.48500 0.35740 0.02360
H13 H 0.61570 0.31930 0.16200
H14 H 0.62070 0.39380 0.20760
H15 H 0.49760 0.37170 0.34530
H16 H 0.54820 0.29780 0.32960
H17 H 0.29140 0.42450 0.46510
H18 H 0.35740 0.48290 0.54580
H19 H 0.27450 0.42540 0.59530
H20 H 0.51510 0.40150 0.41260
H21 H 0.63890 0.38550 0.51090
H22 H 0.57910 0.45890 0.49620
H23 H 0.47210 0.40210 0.73760
H24 H 0.55580 0.45920 0.68790
H25 H 0.61550 0.38580 0.70250
H26 H 0.51760 0.27480 0.72360
H27 H 0.37470 0.10280 0.80950
H28 H 0.28690 0.16800 0.77690
H29 H 0.44590 0.17380 0.82010
H30 H 0.61410 0.13900 0.69790
H31 H 0.56510 0.10610 0.57700
H32 H 0.54890 0.06660 0.68960
H33 H 0.20710 0.11000 0.57460
H34 H 0.30380 0.04860 0.61480
H35 H 0.32000 0.08800 0.50210
H36 H 0.07710 0.26080 -0.12700
H37 H -0.00970 0.19420 -0.14820
H38 H 0.09230 0.20430 -0.03230
H39 H -0.20740 0.20090 0.04570
H40 H -0.05480 0.17570 0.05680
H41 H -0.15680 0.16560 -0.05910
H42 H -0.17730 0.32840 -0.15190
H43 H -0.28450 0.29010 -0.09060
H44 H -0.21930 0.25400 -0.18740
H45 H -0.14320 0.40290 0.02320
H46 H -0.09700 0.55390 0.20250
H47 H -0.18410 0.48870 0.16800
H48 H -0.06510 0.50860 0.10080
H49 H -0.05810 0.49070 0.39860
H50 H 0.00480 0.41830 0.39340
H51 H -0.14660 0.43260 0.33320
H52 H 0.19690 0.46230 0.31230
H53 H 0.15100 0.53690 0.28310
H54 H 0.17080 0.48690 0.18380
H55 H 0.38230 0.21010 0.00690
H56 H 0.34220 0.14780 -0.07390
H57 H 0.49410 0.17460 -0.05300
H58 H 0.42140 0.04110 -0.02590
H59 H 0.51120 0.01810 0.09020
H60 H 0.57510 0.06460 0.00490
H61 H 0.64970 0.13810 0.16270
H62 H 0.57370 0.10060 0.25160
H63 H 0.54240 0.17690 0.22320
H64 H 0.24820 0.00730 0.11330
H65 H 0.01220 -0.06370 0.32990
H66 H 0.15180 -0.02680 0.37460
H67 H 0.12950 -0.06300 0.25440
H68 H -0.13740 0.03970 0.09250
H69 H -0.15780 -0.02310 0.16900
H70 H -0.04540 -0.02460 0.08870
H71 H -0.09220 0.10640 0.31470
H72 H 0.01560 0.07170 0.40970
H73 H -0.12030 0.03370 0.35820
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Er1 O1 2.365 1_555 1_555
O1 C1 1.430 1_555 1_555
C1 C3 1.499 1_555 1_555
C2 O1 1.513 1_555 1_555
C3 C4 1.226 1_555 1_555
C4 C2 1.509 1_555 1_555
O2 Er1 2.336 1_555 1_555
C5 O2 1.423 1_555 1_555
C6 C5 1.411 1_555 1_555
C7 C6 1.363 1_555 1_555
C8 O2 1.433 1_555 1_555
N1 Er1 2.290 1_555 1_555
N2 Er1 2.381 1_555 1_555
C9 N2 1.318 1_555 1_555
C10 C9 1.553 1_555 1_555
C11 C10 1.489 1_555 1_555
C12 C10 1.410 1_555 1_555
C13 C10 1.413 1_555 1_555
C14 C9 1.354 1_555 1_555
C15 N1 1.443 1_555 1_555
C16 C15 1.504 1_555 1_555
C17 C16 1.533 1_555 1_555
C18 C16 1.537 1_555 1_555
C19 C16 1.521 1_555 1_555
N3 Er1 2.318 1_555 1_555
N4 Er1 2.274 1_555 1_555
C20 N4 1.348 1_555 1_555
C21 C20 1.486 1_555 1_555
C22 C21 1.555 1_555 1_555
C23 C21 1.449 1_555 1_555
C24 C21 1.463 1_555 1_555
C25 C20 1.376 1_555 1_555
C26 N3 1.330 1_555 1_555
C27 C26 1.670 1_555 1_555
C28 C27 1.309 1_555 1_555
C29 C27 1.495 1_555 1_555
C30 C27 1.431 1_555 1_555
N5 Er1 2.386 1_555 1_555
N6 Er1 2.368 1_555 1_555
C31 N6 1.320 1_555 1_555
C32 C31 1.475 1_555 1_555
C33 C32 1.644 1_555 1_555
C34 C32 1.473 1_555 1_555
C35 C32 1.502 1_555 1_555
C36 C31 1.407 1_555 1_555
C37 N5 1.328 1_555 1_555
C38 C37 1.433 1_555 1_555
C39 C38 1.650 1_555 1_555
C40 C38 1.652 1_555 1_555
C41 C38 1.526 1_555 1_555
H1 C1 0.950 1_555 1_555
H2 C1 0.950 1_555 1_555
H3 C2 0.949 1_555 1_555
H4 C2 0.950 1_555 1_555
H5 C3 0.949 1_555 1_555
H6 C3 0.951 1_555 1_555
H7 C4 0.950 1_555 1_555
H8 C4 0.951 1_555 1_555
H9 C5 0.950 1_555 1_555
H10 C5 0.950 1_555 1_555
H11 C6 0.950 1_555 1_555
H12 C6 0.949 1_555 1_555
H13 C7 0.951 1_555 1_555
H14 C7 0.949 1_555 1_555
H15 C8 0.948 1_555 1_555
H16 C8 0.950 1_555 1_555
H17 C11 0.950 1_555 1_555
H18 C11 0.951 1_555 1_555
H19 C11 0.949 1_555 1_555
H20 C12 0.949 1_555 1_555
H21 C12 0.951 1_555 1_555
H22 C12 0.949 1_555 1_555
H23 C13 0.950 1_555 1_555
H24 C13 0.949 1_555 1_555
H25 C13 0.950 1_555 1_555
H26 C14 0.950 1_555 1_555
H27 C17 0.949 1_555 1_555
H28 C17 0.944 1_555 1_555
H29 C17 0.954 1_555 1_555
H30 C18 0.949 1_555 1_555
H31 C18 0.950 1_555 1_555
H32 C18 0.951 1_555 1_555
H33 C19 0.950 1_555 1_555
H34 C19 0.950 1_555 1_555
H35 C19 0.951 1_555 1_555
H36 C22 0.951 1_555 1_555
H37 C22 0.951 1_555 1_555
H38 C22 0.949 1_555 1_555
H39 C23 0.951 1_555 1_555
H40 C23 0.950 1_555 1_555
H41 C23 0.949 1_555 1_555
H42 C24 0.951 1_555 1_555
H43 C24 0.949 1_555 1_555
H44 C24 0.950 1_555 1_555
H45 C25 0.949 1_555 1_555
H46 C28 0.950 1_555 1_555
H47 C28 0.949 1_555 1_555
H48 C28 0.950 1_555 1_555
H49 C29 0.949 1_555 1_555
H50 C29 0.950 1_555 1_555
H51 C29 0.950 1_555 1_555
H52 C30 0.950 1_555 1_555
H53 C30 0.950 1_555 1_555
H54 C30 0.950 1_555 1_555
H55 C33 0.950 1_555 1_555
H56 C33 0.950 1_555 1_555
H57 C33 0.950 1_555 1_555
H58 C34 0.946 1_555 1_555
H59 C34 0.956 1_555 1_555
H60 C34 0.945 1_555 1_555
H61 C35 0.951 1_555 1_555
H62 C35 0.949 1_555 1_555
H63 C35 0.950 1_555 1_555
H64 C36 0.951 1_555 1_555
H65 C39 0.950 1_555 1_555
H66 C39 0.950 1_555 1_555
H67 C39 0.950 1_555 1_555
H68 C40 0.951 1_555 1_555
H69 C40 0.949 1_555 1_555
H70 C40 0.949 1_555 1_555
H71 C41 0.951 1_555 1_555
H72 C41 0.950 1_555 1_555
H73 C41 0.950 1_555 1_555
C7 C8 1.516 1_555 1_555
N1 N2 1.350 1_555 1_555
C14 C15 1.359 1_555 1_555
N3 N4 1.372 1_555 1_555
C25 C26 1.389 1_555 1_555
N5 N6 1.386 1_555 1_555
C36 C37 1.396 1_555 1_555
#END

data_CSD_CIF_YEGKIE
_audit_creation_date 1995-05-17
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD YEGKIE
_database_code_depnum_ccdc_archive 'CCDC 1300866'
_chemical_formula_sum 'C15 H15 N1 O1'
_chemical_formula_moiety
;
C15 H15 N1 O1
;
_journal_coden_Cambridge 455
_journal_volume 114
_journal_year 1994
_journal_page_first 414
_journal_name_full 'Yakugaku Zasshi(Jap.)(J.Pharm.Soc.Jpn.) '
loop_
_publ_author_name
"I.Azumaya"
"K.Yamaguchi"
"H.Kagechika"
"S.Saito"
"A.Itai"
"K.Shudo"
_chemical_name_systematic
;
N-Methyl-2'-methylbenzanilide
;
_chemical_melting_point 337.65
_cell_volume   1234.575
_exptl_crystal_colour 'colorless'
_exptl_crystal_density_diffrn 1.212
_exptl_special_details
;
Melting point range 337.65-338.15K
Space group should probably be P21nb (not Pbn21)
;
_diffrn_ambient_temperature ?
_diffrn_special_details
;
The study was carried out at room temperature,in the range 283-303K

;
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.036
_refine_ls_wR_factor_gt 0.036
_symmetry_cell_setting orthorhombic
_symmetry_space_group_name_H-M 'P 21 n b'
_symmetry_Int_Tables_number 33
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2+x,1/2-y,1/2+z
3 x,1/2+y,1/2-z
4 1/2+x,-y,-z
_cell_length_a 11.308(1)
_cell_length_b 15.878(2)
_cell_length_c 6.876(5)
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
N 0.68
O 0.68
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C 0.0370(2) 0.3469(1) 0.55550
C2 C -0.0760(2) 0.3648(1) 0.6205(7)
C3 C -0.1727(3) 0.3494(2) 0.5027(8)
C4 C -0.1579(3) 0.3169(2) 0.3208(8)
C5 C -0.0461(3) 0.2988(2) 0.2537(7)
C6 C 0.0513(3) 0.3128(1) 0.3700(6)
C7 C 0.1458(2) 0.3527(1) 0.6808(6)
O1 O 0.2224(1) 0.2988(1) 0.6634(6)
N1 N 0.1556(1) 0.4150(1) 0.8125(6)
C8 C 0.2534(3) 0.4107(2) 0.9522(8)
C9 C 0.0878(2) 0.4920(1) 0.8141(6)
C10 C 0.0217(2) 0.5097(1) 0.9779(7)
C11 C -0.0425(2) 0.5837(2) 0.9883(8)
C12 C -0.0412(2) 0.6390(2) 0.8379(8)
C13 C 0.0265(2) 0.6218(1) 0.6755(7)
C14 C 0.0938(2) 0.5485(1) 0.6618(6)
C15 C 0.1707(4) 0.5352(2) 0.4871(7)
H1 H -0.085(3) 0.389(2) 0.749(6)
H2 H -0.244(3) 0.363(2) 0.551(6)
H3 H -0.226(3) 0.311(2) 0.230(7)
H4 H -0.032(3) 0.272(2) 0.121(8)
H5 H 0.133(3) 0.300(2) 0.328(6)
H6 H 0.223(4) 0.438(2) 1.072(7)
H7 H 0.309(3) 0.451(2) 0.936(7)
H8 H 0.267(3) 0.351(2) 0.966(8)
H9 H 0.016(3) 0.470(2) 1.084(6)
H10 H -0.095(3) 0.599(2) 1.098(6)
H11 H -0.088(3) 0.692(2) 0.836(6)
H12 H 0.035(3) 0.658(2) 0.585(7)
H13 H 0.144(4) 0.488(3) 0.409(9)
H14 H 0.167(3) 0.587(3) 0.400(9)
H15 H 0.259(4) 0.524(3) 0.516(7)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
C1 C2 1.383 1_555 1_555
C2 C3 1.383 1_555 1_555
C3 C4 1.363 1_555 1_555
C4 C5 1.376 1_555 1_555
C5 C6 1.379 1_555 1_555
C6 C1 1.395 1_555 1_555
C7 C1 1.505 1_555 1_555
O1 C7 1.224 1_555 1_555
N1 C7 1.346 1_555 1_555
C8 N1 1.466 1_555 1_555
C9 N1 1.443 1_555 1_555
C10 C9 1.381 1_555 1_555
C11 C10 1.383 1_555 1_555
C12 C11 1.357 1_555 1_555
C13 C12 1.381 1_555 1_555
C14 C9 1.381 1_555 1_555
C15 C14 1.498 1_555 1_555
H1 C2 0.969 1_555 1_555
H2 C3 0.898 1_555 1_555
H3 C4 0.996 1_555 1_555
H4 C5 1.019 1_555 1_555
H5 C6 0.989 1_555 1_555
H6 C8 0.992 1_555 1_555
H7 C8 0.904 1_555 1_555
H8 C8 0.965 1_555 1_555
H9 C10 0.966 1_555 1_555
H10 C11 0.990 1_555 1_555
H11 C12 0.994 1_555 1_555
H12 C13 0.853 1_555 1_555
H13 C15 0.970 1_555 1_555
H14 C15 1.018 1_555 1_555
H15 C15 1.033 1_555 1_555
C13 C14 1.394 1_555 1_555
#END

data_CSD_CIF_YESYUQ
_audit_creation_date 2002-03-22
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD YESYUQ
_chemical_formula_sum 'C72 H102 Cd2 F8 O7 P2'
_chemical_formula_moiety
;
C60 H78 Cd2 F8 O4 P2,3(C4 H8 O1)
;
_journal_coden_Cambridge 4
_journal_volume 122
_journal_year 2000
_journal_page_first 12487
_journal_name_full 'J.Am.Chem.Soc. '
loop_
_publ_author_name
"D.J.Darensbourg"
"J.R.Wildeson"
"J.C.Yarbrough"
"J.H.Reibenspies"
_chemical_name_systematic
;
bis((μ₂-2,6-Difluorophenoxo)-(2,6-difluorophenoxy)-tricyclohexylphosphine-c
admium) tetrahydrofuran solvate
;
_cell_volume   3498.009
_exptl_crystal_colour 'colorless'
_exptl_crystal_density_diffrn 1.441
_exptl_crystal_description 'block'
_diffrn_ambient_temperature 110
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.0419
_refine_ls_wR_factor_gt 0.0419
_symmetry_cell_setting triclinic
_symmetry_space_group_name_H-M 'P -1'
_symmetry_Int_Tables_number 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,-z
_cell_length_a 14.946(2)
_cell_length_b 15.056(2)
_cell_length_c 15.609(2)
_cell_angle_alpha 86.456(2)
_cell_angle_beta 86.197(2)
_cell_angle_gamma 89.733(3)
_cell_formula_units_Z 2
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
Cd 1.54
F 0.64
O 0.68
P 1.05
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Cd1 Cd 0.9607(1) 0.9875(1) 0.8983(1)
Cd2 Cd 0.5703(1) 0.5256(1) 0.4054(1)
P1 P 0.8554(1) 0.8676(1) 0.8568(1)
P2 P 0.7364(1) 0.4872(1) 0.3877(1)
O1 O 0.9364(2) 1.0668(2) 1.0130(2)
O2 O 1.0066(2) 1.0597(2) 0.7827(2)
O3 O 0.5477(2) 0.5999(2) 0.2884(2)
O4 O 0.5253(2) 0.5764(2) 0.5333(2)
O5 O 0.7168(3) 0.5113(3) 0.8403(2)
O6 O 0.9152(4) 0.2417(3) 0.6892(3)
O7 O 0.4829(3) 0.0056(3) 0.2635(3)
F1 F 0.8927(2) 1.1151(2) 1.1776(1)
F2 F 0.8288(2) 1.1250(2) 0.8868(1)
F3 F 1.0621(2) 1.0777(2) 0.6143(2)
F4 F 1.1230(2) 1.1099(2) 0.9016(1)
F5 F 0.3875(2) 0.6016(2) 0.3851(2)
F6 F 0.5804(2) 0.7320(2) 0.1626(2)
F7 F 0.4772(2) 0.6076(2) 0.7005(2)
F8 F 0.6169(2) 0.7071(2) 0.4347(2)
C1 C 0.8638(3) 1.1165(2) 1.0315(2)
C2 C 0.8390(3) 1.1427(2) 1.1137(2)
C3 C 0.7647(3) 1.1940(3) 1.1330(3)
C4 C 0.7104(3) 1.2229(3) 1.0682(3)
C5 C 0.7326(3) 1.1999(3) 0.9848(3)
C6 C 0.8071(3) 1.1480(3) 0.9687(2)
C7 C 1.0875(3) 1.0907(2) 0.7596(2)
C8 C 1.1492(3) 1.1185(3) 0.8158(2)
C9 C 1.2320(3) 1.1541(3) 0.7916(3)
C10 C 1.2586(3) 1.1651(3) 0.7047(3)
C11 C 1.2012(3) 1.1395(3) 0.6451(3)
C12 C 1.1188(3) 1.1032(3) 0.6732(3)
C13 C 0.8325(3) 0.8890(2) 0.7429(2)
C14 C 0.7901(3) 0.9816(2) 0.7263(2)
C15 C 0.7749(3) 1.0011(3) 0.6310(2)
C16 C 0.8612(3) 0.9920(3) 0.5753(3)
C17 C 0.9031(3) 0.9001(3) 0.5909(2)
C18 C 0.9202(3) 0.8813(3) 0.6860(2)
C19 C 0.7470(3) 0.8526(2) 0.9204(2)
C20 C 0.6720(3) 0.8109(3) 0.8729(3)
C21 C 0.5861(3) 0.8000(4) 0.9312(3)
C22 C 0.5552(3) 0.8878(4) 0.9646(3)
C23 C 0.6268(3) 0.9286(3) 1.0135(3)
C24 C 0.7151(3) 0.9406(3) 0.9584(3)
C25 C 0.9165(3) 0.7612(2) 0.8635(2)
C26 C 0.8724(3) 0.6827(2) 0.8249(3)
C27 C 0.9377(3) 0.6032(3) 0.8229(3)
C28 C 0.9666(3) 0.5761(3) 0.9117(3)
C29 C 1.0059(3) 0.6543(2) 0.9543(3)
C30 C 0.9417(3) 0.7340(2) 0.9553(2)
C31 C 0.4878(3) 0.6629(3) 0.2751(2)
C32 C 0.5007(3) 0.7318(3) 0.2105(3)
C33 C 0.4395(3) 0.7970(3) 0.1932(3)
C34 C 0.3583(3) 0.7968(3) 0.2410(3)
C35 C 0.3399(3) 0.7306(3) 0.3059(3)
C36 C 0.4045(3) 0.6672(3) 0.3211(2)
C37 C 0.5460(2) 0.6526(2) 0.5660(2)
C38 C 0.5917(3) 0.8141(3) 0.6374(3)
C39 C 0.5443(3) 0.7492(3) 0.6875(3)
C40 C 0.5240(3) 0.6714(3) 0.6511(3)
C41 C 0.7668(3) 0.3725(2) 0.4252(2)
C42 C 0.8508(3) 0.3345(3) 0.3779(3)
C43 C 0.8718(3) 0.2404(3) 0.4154(3)
C44 C 0.7917(3) 0.1794(3) 0.4097(3)
C45 C 0.7097(3) 0.2149(3) 0.4582(3)
C46 C 0.6865(3) 0.3087(2) 0.4236(3)
C47 C 0.7772(3) 0.5054(2) 0.2738(2)
C48 C 0.7203(3) 0.4519(3) 0.2165(2)
C49 C 0.7508(3) 0.4674(3) 0.1214(2)
C50 C 0.7478(3) 0.5666(3) 0.0931(3)
C51 C 0.8053(3) 0.6198(3) 0.1486(3)
C52 C 0.7750(3) 0.6057(2) 0.2439(2)
C53 C 0.7971(2) 0.5652(2) 0.4492(2)
C54 C 0.8999(3) 0.5639(3) 0.4370(3)
C55 C 0.9388(3) 0.6394(3) 0.4848(2)
C56 C 0.9091(3) 0.6312(3) 0.5807(2)
C57 C 0.8065(3) 0.6271(3) 0.5954(3)
C58 C 0.7673(3) 0.5540(3) 0.5454(2)
C59 C 0.6416(4) 0.5424(4) 0.8037(4)
C60 C 0.5613(4) 0.5264(5) 0.8708(4)
C61 C 0.5933(4) 0.4525(4) 0.9274(4)
C62 C 0.6847(4) 0.4316(4) 0.8885(3)
C63 C 0.9620(3) 0.2758(3) 0.7665(3)
C64 C 0.8949(4) 0.3459(3) 0.7961(3)
C65 C 0.8642(3) 0.3871(3) 0.7114(3)
C66 C 0.8737(2) 0.3201(2) 0.6518(2)
C67 C 0.5697(5) 0.0289(4) 0.2312(4)
C68 C 0.6197(4) 0.0532(3) 0.3060(3)
C69 C 0.5702(4) 0.0054(4) 0.3836(3)
C70 C 0.4951(4) -0.0428(3) 0.3445(4)
C71 C 0.5930(3) 0.7215(3) 0.5190(3)
C72 C 0.6155(3) 0.8010(3) 0.5517(3)
H1 H 0.75080 1.20950 1.19050
H2 H 0.65880 1.25800 1.08080
H3 H 0.69670 1.21970 0.93930
H4 H 1.27050 1.17120 0.83370
H5 H 1.31550 1.18980 0.68650
H6 H 1.21820 1.14670 0.58530
H7 H 0.78960 0.84280 0.72720
H8 H 0.73210 0.98460 0.76040
H9 H 0.83010 1.02760 0.74550
H10 H 0.72970 0.95920 0.61340
H11 H 0.75120 1.06220 0.62230
H12 H 0.90420 1.03830 0.58840
H13 H 0.84860 1.00130 0.51390
H14 H 0.96050 0.89680 0.55570
H15 H 0.86250 0.85410 0.57270
H16 H 0.96460 0.92430 0.70310
H17 H 0.94530 0.82070 0.69470
H18 H 0.75850 0.81030 0.97040
H19 H 0.66000 0.84930 0.82120
H20 H 0.69190 0.75200 0.85390
H21 H 0.53840 0.77530 0.89860
H22 H 0.59680 0.75740 0.98040
H23 H 0.54060 0.92920 0.91560
H24 H 0.50020 0.87850 1.00280
H25 H 0.63710 0.89000 1.06550
H26 H 0.60590 0.98730 1.03230
H27 H 0.76170 0.96240 0.99410
H28 H 0.70690 0.98600 0.91090
H29 H 0.97450 0.77180 0.82880
H30 H 0.85610 0.70030 0.76580
H31 H 0.81680 0.66540 0.85990
H32 H 0.90820 0.55210 0.79930
H33 H 0.99120 0.61940 0.78440
H34 H 1.01200 0.52820 0.90740
H35 H 0.91430 0.55220 0.94790
H36 H 1.06320 0.67250 0.92290
H37 H 1.01870 0.63530 1.01410
H38 H 0.97080 0.78470 0.97980
H39 H 0.88690 0.71810 0.99190
H40 H 0.45260 0.84190 0.14890
H41 H 0.31510 0.84170 0.22950
H42 H 0.28420 0.72910 0.33890
H43 H 0.60800 0.86760 0.66160
H44 H 0.52610 0.75800 0.74580
H45 H 0.78050 0.37480 0.48680
H46 H 0.84090 0.33240 0.31590
H47 H 0.90260 0.37400 0.38340
H48 H 0.92480 0.21630 0.38310
H49 H 0.88590 0.24300 0.47630
H50 H 0.77940 0.17470 0.34860
H51 H 0.80590 0.11910 0.43410
H52 H 0.72080 0.21580 0.52000
H53 H 0.65820 0.17480 0.45290
H54 H 0.63500 0.33150 0.45890
H55 H 0.66860 0.30650 0.36380
H56 H 0.84060 0.48400 0.26740
H57 H 0.72490 0.38770 0.23370
H58 H 0.65660 0.46950 0.22530
H59 H 0.71130 0.43400 0.08630
H60 H 0.81270 0.44480 0.11150
H61 H 0.77010 0.57550 0.03210
H62 H 0.68510 0.58810 0.09840
H63 H 0.80130 0.68380 0.13060
H64 H 0.86880 0.60130 0.13970
H65 H 0.71330 0.62880 0.25360
H66 H 0.81490 0.63930 0.27840
H67 H 0.77800 0.62630 0.42910
H68 H 0.92300 0.50590 0.45960
H69 H 0.91880 0.57150 0.37490
H70 H 1.00510 0.63760 0.47770
H71 H 0.91860 0.69730 0.45940
H72 H 0.93170 0.68290 0.60900
H73 H 0.93550 0.57670 0.60750
H74 H 0.78990 0.61560 0.65750
H75 H 0.78050 0.68520 0.57680
H76 H 0.70100 0.55590 0.55250
H77 H 0.78720 0.49510 0.56900
H78 H 0.63200 0.51070 0.75140
H79 H 0.64780 0.60670 0.78720
H80 H 0.54830 0.58000 0.90310
H81 H 0.50680 0.50930 0.84300
H82 H 0.55320 0.40030 0.92820
H83 H 0.59660 0.47090 0.98690
H84 H 0.72550 0.41420 0.93410
H85 H 0.68140 0.38200 0.85000
H86 H 0.96910 0.22790 0.81180
H87 H 1.02120 0.30230 0.74840
H88 H 0.92390 0.39080 0.82900
H89 H 0.84420 0.31850 0.83210
H90 H 0.80090 0.40650 0.71840
H91 H 0.90160 0.43940 0.69140
H92 H 0.91080 0.34290 0.60030
H93 H 0.81400 0.30450 0.63330
H94 H 0.56780 0.08000 0.18820
H95 H 0.59910 -0.02180 0.20320
H96 H 0.61890 0.11840 0.31130
H97 H 0.68280 0.03290 0.29980
H98 H 0.54590 0.04820 0.42480
H99 H 0.61010 -0.03730 0.41340
H100 H 0.51200 -0.10540 0.33540
H101 H 0.43930 -0.04220 0.38240
H102 H 0.64670 0.84590 0.51620
Cd1A Cd 1.0393(1) 1.0125(1) 1.1017(1)
P1A P 1.1446(1) 1.1324(1) 1.1432(1)
C13A C 1.1675(3) 1.1110(2) 1.2571(2)
C14A C 1.2099(3) 1.0184(2) 1.2737(2)
C15A C 1.2251(3) 0.9989(3) 1.3690(2)
C16A C 1.1388(3) 1.0080(3) 1.4247(3)
C17A C 1.0969(3) 1.0999(3) 1.4091(2)
C18A C 1.0798(3) 1.1187(3) 1.3140(2)
H7A H 1.21040 1.15720 1.27280
H16A H 1.03540 1.07570 1.29690
H17A H 1.05470 1.17930 1.30530
H14A H 1.03950 1.10320 1.44430
H15A H 1.13750 1.14590 1.42730
H12A H 1.09580 0.96170 1.41160
H13A H 1.15140 0.99870 1.48610
H10A H 1.27030 1.04080 1.38660
H11A H 1.24880 0.93780 1.37770
H8A H 1.26790 1.01540 1.23960
H9A H 1.16990 0.97240 1.25450
C19A C 1.2530(3) 1.1474(2) 1.0796(2)
C20A C 1.3280(3) 1.1891(3) 1.1271(3)
C21A C 1.4139(3) 1.2000(4) 1.0688(3)
C22A C 1.4448(3) 1.1122(4) 1.0354(3)
C23A C 1.3732(3) 1.0714(3) 0.9865(3)
C24A C 1.2849(3) 1.0594(3) 1.0416(3)
H18A H 1.24150 1.18970 1.02960
H27A H 1.23830 1.03760 1.00590
H28A H 1.29310 1.01400 1.08910
H25A H 1.36290 1.11000 0.93450
H26A H 1.39410 1.01270 0.96770
H23A H 1.45940 1.07080 1.08440
H24A H 1.49980 1.12150 0.99720
H21A H 1.46160 1.22470 1.10140
H22A H 1.40320 1.24260 1.01960
H19A H 1.34000 1.15070 1.17880
H20A H 1.30810 1.24800 1.14610
C25A C 1.0835(3) 1.2388(2) 1.1365(2)
C26A C 1.1276(3) 1.3173(2) 1.1751(3)
C27A C 1.0623(3) 1.3968(3) 1.1771(3)
C28A C 1.0334(3) 1.4239(3) 1.0883(3)
C29A C 0.9941(3) 1.3457(2) 1.0457(3)
C30A C 1.0583(3) 1.2660(2) 1.0447(2)
H29A H 1.02550 1.22820 1.17120
H38A H 1.02920 1.21530 1.02020
H39A H 1.11310 1.28190 1.00810
H36A H 0.93680 1.32750 1.07710
H37A H 0.98130 1.36470 0.98590
H34A H 0.98800 1.47180 1.09260
H35A H 1.08570 1.44780 1.05210
H32A H 1.09180 1.44790 1.20070
H33A H 1.00880 1.38060 1.21560
H30A H 1.14390 1.29970 1.23420
H31A H 1.18320 1.33460 1.14010
O1A O 1.0636(2) 0.9332(2) 0.9870(2)
C1A C 1.1362(3) 0.8835(2) 0.9685(2)
C2A C 1.1610(3) 0.8573(2) 0.8863(2)
F1A F 1.1073(2) 0.8849(2) 0.8224(1)
C3A C 1.2353(3) 0.8060(3) 0.8670(3)
C4A C 1.2896(3) 0.7771(3) 0.9318(3)
C5A C 1.2674(3) 0.8001(3) 1.0152(3)
C6A C 1.1929(3) 0.8520(3) 1.0313(2)
F2A F 1.1712(2) 0.8750(2) 1.1132(1)
H3A H 1.30330 0.78030 1.06070
H2A H 1.34120 0.74200 0.91920
H1A H 1.24920 0.79050 0.80950
O2A O 0.9934(2) 0.9403(2) 1.2173(2)
C7A C 0.9125(3) 0.9093(2) 1.2404(2)
C8A C 0.8508(3) 0.8815(3) 1.1842(2)
F4A F 0.8770(2) 0.8901(2) 1.0984(1)
C9A C 0.7680(3) 0.8459(3) 1.2084(3)
C10A C 0.7414(3) 0.8349(3) 1.2953(3)
C11A C 0.7988(3) 0.8605(3) 1.3549(3)
C12A C 0.8812(3) 0.8968(3) 1.3268(3)
F3A F 0.9379(2) 0.9223(2) 1.3857(2)
H6A H 0.78180 0.85330 1.41470
H5A H 0.68450 0.81020 1.31350
H4A H 0.72950 0.82880 1.16630
Cd2A Cd 0.4297(1) 0.4744(1) 0.5946(1)
P2A P 0.2636(1) 0.5128(1) 0.6123(1)
C41A C 0.2332(3) 0.6275(2) 0.5748(2)
C42A C 0.1492(3) 0.6655(3) 0.6221(3)
C43A C 0.1282(3) 0.7596(3) 0.5846(3)
C44A C 0.2083(3) 0.8206(3) 0.5903(3)
C45A C 0.2903(3) 0.7851(3) 0.5418(3)
C46A C 0.3135(3) 0.6913(2) 0.5764(3)
H45A H 0.21950 0.62520 0.51320
H54A H 0.36500 0.66850 0.54110
H55A H 0.33140 0.69350 0.63620
H52A H 0.27920 0.78420 0.48000
H53A H 0.34180 0.82520 0.54710
H50A H 0.22060 0.82530 0.65140
H51A H 0.19410 0.88090 0.56590
H48A H 0.07520 0.78370 0.61690
H49A H 0.11410 0.75700 0.52370
H46A H 0.15910 0.66760 0.68410
H47A H 0.09740 0.62600 0.61660
C47A C 0.2228(3) 0.4946(2) 0.7262(2)
C48A C 0.2797(3) 0.5481(3) 0.7835(2)
C49A C 0.2492(3) 0.5326(3) 0.8786(2)
C50A C 0.2522(3) 0.4334(3) 0.9069(3)
C51A C 0.1947(3) 0.3802(3) 0.8514(3)
C52A C 0.2250(3) 0.3943(2) 0.7561(2)
H56A H 0.15940 0.51600 0.73260
H65A H 0.28670 0.37120 0.74640
H66A H 0.18510 0.36070 0.72160
H63A H 0.19870 0.31620 0.86940
H64A H 0.13120 0.39870 0.86030
H61A H 0.22990 0.42450 0.96790
H62A H 0.31490 0.41190 0.90160
H59A H 0.28870 0.56600 0.91370
H60A H 0.18730 0.55520 0.88850
H57A H 0.27510 0.61230 0.76630
H58A H 0.34340 0.53050 0.77470
C53A C 0.2029(2) 0.4348(2) 0.5508(2)
C54A C 0.1001(3) 0.4361(3) 0.5630(3)
C55A C 0.0612(3) 0.3606(3) 0.5152(2)
C56A C 0.0909(3) 0.3688(3) 0.4193(2)
C57A C 0.1935(3) 0.3729(3) 0.4046(3)
C58A C 0.2327(3) 0.4460(3) 0.4546(2)
H67A H 0.22200 0.37370 0.57090
H76A H 0.29900 0.44410 0.44750
H77A H 0.21280 0.50490 0.43100
H74A H 0.21010 0.38440 0.34250
H75A H 0.21950 0.31480 0.42320
H72A H 0.06830 0.31710 0.39100
H73A H 0.06450 0.42330 0.39250
H70A H -0.00510 0.36240 0.52230
H71A H 0.08140 0.30270 0.54060
H68A H 0.07700 0.49410 0.54040
H69A H 0.08120 0.42850 0.62510
O3A O 0.4523(2) 0.4001(2) 0.7116(2)
C31A C 0.5122(3) 0.3371(3) 0.7249(2)
C32A C 0.4993(3) 0.2682(3) 0.7895(3)
F6A F 0.4196(2) 0.2680(2) 0.8374(2)
C33A C 0.5605(3) 0.2030(3) 0.8068(3)
C34A C 0.6417(3) 0.2032(3) 0.7590(3)
C35A C 0.6601(3) 0.2694(3) 0.6941(3)
C36A C 0.5955(3) 0.3328(3) 0.6789(2)
F5A F 0.6125(2) 0.3984(2) 0.6149(2)
H42A H 0.71580 0.27090 0.66110
H41A H 0.68490 0.15830 0.77050
H40A H 0.54740 0.15810 0.85110
O4A O 0.4747(2) 0.4236(2) 0.4667(2)
C37A C 0.4540(2) 0.3474(2) 0.4340(2)
C40A C 0.4760(3) 0.3286(3) 0.3489(3)
F7A F 0.5228(2) 0.3924(2) 0.2995(2)
C39A C 0.4557(3) 0.2508(3) 0.3125(3)
C38A C 0.4083(3) 0.1859(3) 0.3626(3)
C72A C 0.3845(3) 0.1990(3) 0.4483(3)
C71A C 0.4070(3) 0.2785(3) 0.4810(3)
F8A F 0.3831(2) 0.2929(2) 0.5653(2)
H102A H 0.35330 0.15410 0.48380
H43A H 0.39200 0.13240 0.33840
H44A H 0.47390 0.24200 0.25420
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Cd1 P1 2.542 1_555 1_555
Cd2 P2 2.547 1_555 1_555
P1 C13 1.841 1_555 1_555
P2 C41 1.853 1_555 1_555
O1 Cd1 2.222 1_555 1_555
O2 Cd1 2.123 1_555 1_555
O3 Cd2 2.128 1_555 1_555
O4 Cd2 2.242 1_555 1_555
O5 C59 1.362 1_555 1_555
O6 C63 1.549 1_555 1_555
O7 C67 1.399 1_555 1_555
F1 C2 1.365 1_555 1_555
F2 C6 1.363 1_555 1_555
F3 C12 1.364 1_555 1_555
F4 C8 1.369 1_555 1_555
F5 C36 1.373 1_555 1_555
F6 C32 1.364 1_555 1_555
F7 C40 1.360 1_555 1_555
F8 C71 1.370 1_555 1_555
C1 O1 1.341 1_555 1_555
C2 C1 1.392 1_555 1_555
C3 C2 1.377 1_555 1_555
C4 C3 1.386 1_555 1_555
C5 C4 1.386 1_555 1_555
C6 C1 1.397 1_555 1_555
C7 O2 1.318 1_555 1_555
C8 C7 1.397 1_555 1_555
C9 C8 1.371 1_555 1_555
C10 C9 1.388 1_555 1_555
C11 C10 1.380 1_555 1_555
C12 C7 1.400 1_555 1_555
C13 C14 1.543 1_555 1_555
C14 C15 1.530 1_555 1_555
C15 C16 1.517 1_555 1_555
C16 C17 1.529 1_555 1_555
C17 C18 1.532 1_555 1_555
C18 C13 1.542 1_555 1_555
C19 P1 1.850 1_555 1_555
C20 C19 1.541 1_555 1_555
C21 C20 1.527 1_555 1_555
C22 C21 1.510 1_555 1_555
C23 C22 1.509 1_555 1_555
C24 C19 1.545 1_555 1_555
C25 P1 1.841 1_555 1_555
C26 C25 1.530 1_555 1_555
C27 C26 1.541 1_555 1_555
C28 C27 1.511 1_555 1_555
C29 C28 1.526 1_555 1_555
C30 C25 1.536 1_555 1_555
C31 O3 1.318 1_555 1_555
C32 C31 1.406 1_555 1_555
C33 C32 1.366 1_555 1_555
C34 C33 1.382 1_555 1_555
C35 C34 1.391 1_555 1_555
C36 C31 1.399 1_555 1_555
C37 O4 1.330 1_555 1_555
C38 C39 1.381 1_555 1_555
C39 C40 1.377 1_555 1_555
C40 C37 1.393 1_555 1_555
C41 C42 1.540 1_555 1_555
C42 C43 1.538 1_555 1_555
C43 C44 1.523 1_555 1_555
C44 C45 1.511 1_555 1_555
C45 C46 1.527 1_555 1_555
C46 C41 1.543 1_555 1_555
C47 P2 1.845 1_555 1_555
C48 C47 1.539 1_555 1_555
C49 C48 1.528 1_555 1_555
C50 C49 1.532 1_555 1_555
C51 C50 1.524 1_555 1_555
C52 C47 1.554 1_555 1_555
C53 P2 1.841 1_555 1_555
C54 C53 1.536 1_555 1_555
C55 C54 1.535 1_555 1_555
C56 C55 1.531 1_555 1_555
C57 C56 1.536 1_555 1_555
C58 C53 1.537 1_555 1_555
C59 C60 1.549 1_555 1_555
C60 C61 1.475 1_555 1_555
C61 C62 1.498 1_555 1_555
C62 O5 1.443 1_555 1_555
C63 C64 1.524 1_555 1_555
C64 C65 1.523 1_555 1_555
C65 C66 1.414 1_555 1_555
C66 O6 1.440 1_555 1_555
C67 C68 1.492 1_555 1_555
C68 C69 1.520 1_555 1_555
C69 C70 1.521 1_555 1_555
C70 O7 1.442 1_555 1_555
C71 C37 1.397 1_555 1_555
C72 C38 1.387 1_555 1_555
H1 C3 0.951 1_555 1_555
H2 C4 0.950 1_555 1_555
H3 C5 0.951 1_555 1_555
H4 C9 0.950 1_555 1_555
H5 C10 0.949 1_555 1_555
H6 C11 0.951 1_555 1_555
H7 C13 1.001 1_555 1_555
H8 C14 0.989 1_555 1_555
H9 C14 0.990 1_555 1_555
H10 C15 0.990 1_555 1_555
H11 C15 0.989 1_555 1_555
H12 C16 0.990 1_555 1_555
H13 C16 0.990 1_555 1_555
H14 C17 0.990 1_555 1_555
H15 C17 0.990 1_555 1_555
H16 C18 0.990 1_555 1_555
H17 C18 0.990 1_555 1_555
H18 C19 1.000 1_555 1_555
H19 C20 0.989 1_555 1_555
H20 C20 0.991 1_555 1_555
H21 C21 0.990 1_555 1_555
H22 C21 0.991 1_555 1_555
H23 C22 0.991 1_555 1_555
H24 C22 0.988 1_555 1_555
H25 C23 0.989 1_555 1_555
H26 C23 0.991 1_555 1_555
H27 C24 0.990 1_555 1_555
H28 C24 0.990 1_555 1_555
H29 C25 0.999 1_555 1_555
H30 C26 0.990 1_555 1_555
H31 C26 0.990 1_555 1_555
H32 C27 0.991 1_555 1_555
H33 C27 0.990 1_555 1_555
H34 C28 0.990 1_555 1_555
H35 C28 0.989 1_555 1_555
H36 C29 0.989 1_555 1_555
H37 C29 0.990 1_555 1_555
H38 C30 0.990 1_555 1_555
H39 C30 0.989 1_555 1_555
H40 C33 0.948 1_555 1_555
H41 C34 0.950 1_555 1_555
H42 C35 0.949 1_555 1_555
H43 C38 0.950 1_555 1_555
H44 C39 0.949 1_555 1_555
H45 C41 0.999 1_555 1_555
H46 C42 0.991 1_555 1_555
H47 C42 0.990 1_555 1_555
H48 C43 0.990 1_555 1_555
H49 C43 0.990 1_555 1_555
H50 C44 0.990 1_555 1_555
H51 C44 0.990 1_555 1_555
H52 C45 0.991 1_555 1_555
H53 C45 0.991 1_555 1_555
H54 C46 0.989 1_555 1_555
H55 C46 0.990 1_555 1_555
H56 C47 1.000 1_555 1_555
H57 C48 0.990 1_555 1_555
H58 C48 0.990 1_555 1_555
H59 C49 0.991 1_555 1_555
H60 C49 0.990 1_555 1_555
H61 C50 0.989 1_555 1_555
H62 C50 0.990 1_555 1_555
H63 C51 0.990 1_555 1_555
H64 C51 0.991 1_555 1_555
H65 C52 0.990 1_555 1_555
H66 C52 0.990 1_555 1_555
H67 C53 1.000 1_555 1_555
H68 C54 0.991 1_555 1_555
H69 C54 0.991 1_555 1_555
H70 C55 0.990 1_555 1_555
H71 C55 0.989 1_555 1_555
H72 C56 0.990 1_555 1_555
H73 C56 0.990 1_555 1_555
H74 C57 0.989 1_555 1_555
H75 C57 0.990 1_555 1_555
H76 C58 0.990 1_555 1_555
H77 C58 0.991 1_555 1_555
H78 C59 0.990 1_555 1_555
H79 C59 0.989 1_555 1_555
H80 C60 0.989 1_555 1_555
H81 C60 0.990 1_555 1_555
H82 C61 0.990 1_555 1_555
H83 C61 0.990 1_555 1_555
H84 C62 0.990 1_555 1_555
H85 C62 0.990 1_555 1_555
H86 C63 0.989 1_555 1_555
H87 C63 0.989 1_555 1_555
H88 C64 0.992 1_555 1_555
H89 C64 0.989 1_555 1_555
H90 C65 0.990 1_555 1_555
H91 C65 0.990 1_555 1_555
H92 C66 0.990 1_555 1_555
H93 C66 0.990 1_555 1_555
H94 C67 0.991 1_555 1_555
H95 C67 0.990 1_555 1_555
H96 C68 0.990 1_555 1_555
H97 C68 0.990 1_555 1_555
H98 C69 0.989 1_555 1_555
H99 C69 0.991 1_555 1_555
H100 C70 0.991 1_555 1_555
H101 C70 0.990 1_555 1_555
H102 C72 0.951 1_555 1_555
Cd1A O1 2.254 1_555 1_555
P1A Cd1A 2.542 1_555 1_555
C13A P1A 1.841 1_555 1_555
C14A C13A 1.543 1_555 1_555
C15A C14A 1.530 1_555 1_555
C16A C15A 1.517 1_555 1_555
C17A C16A 1.529 1_555 1_555
C18A C13A 1.542 1_555 1_555
H7A C13A 1.001 1_555 1_555
H16A C18A 0.990 1_555 1_555
H17A C18A 0.990 1_555 1_555
H14A C17A 0.990 1_555 1_555
H15A C17A 0.990 1_555 1_555
H12A C16A 0.990 1_555 1_555
H13A C16A 0.990 1_555 1_555
H10A C15A 0.990 1_555 1_555
H11A C15A 0.989 1_555 1_555
H8A C14A 0.989 1_555 1_555
H9A C14A 0.990 1_555 1_555
C19A P1A 1.850 1_555 1_555
C20A C19A 1.541 1_555 1_555
C21A C20A 1.527 1_555 1_555
C22A C21A 1.510 1_555 1_555
C23A C22A 1.509 1_555 1_555
C24A C19A 1.545 1_555 1_555
H18A C19A 1.000 1_555 1_555
H27A C24A 0.990 1_555 1_555
H28A C24A 0.990 1_555 1_555
H25A C23A 0.989 1_555 1_555
H26A C23A 0.991 1_555 1_555
H23A C22A 0.991 1_555 1_555
H24A C22A 0.988 1_555 1_555
H21A C21A 0.990 1_555 1_555
H22A C21A 0.991 1_555 1_555
H19A C20A 0.989 1_555 1_555
H20A C20A 0.991 1_555 1_555
C25A P1A 1.841 1_555 1_555
C26A C25A 1.530 1_555 1_555
C27A C26A 1.541 1_555 1_555
C28A C27A 1.511 1_555 1_555
C29A C28A 1.526 1_555 1_555
C30A C25A 1.536 1_555 1_555
H29A C25A 0.999 1_555 1_555
H38A C30A 0.990 1_555 1_555
H39A C30A 0.989 1_555 1_555
H36A C29A 0.989 1_555 1_555
H37A C29A 0.990 1_555 1_555
H34A C28A 0.990 1_555 1_555
H35A C28A 0.989 1_555 1_555
H32A C27A 0.991 1_555 1_555
H33A C27A 0.990 1_555 1_555
H30A C26A 0.990 1_555 1_555
H31A C26A 0.990 1_555 1_555
O1A Cd1 2.254 1_555 1_555
C1A O1A 1.341 1_555 1_555
C2A C1A 1.392 1_555 1_555
F1A C2A 1.365 1_555 1_555
C3A C2A 1.377 1_555 1_555
C4A C3A 1.386 1_555 1_555
C5A C4A 1.386 1_555 1_555
C6A C1A 1.397 1_555 1_555
F2A C6A 1.363 1_555 1_555
H3A C5A 0.951 1_555 1_555
H2A C4A 0.950 1_555 1_555
H1A C3A 0.951 1_555 1_555
O2A Cd1A 2.123 1_555 1_555
C7A O2A 1.318 1_555 1_555
C8A C7A 1.397 1_555 1_555
F4A C8A 1.369 1_555 1_555
C9A C8A 1.371 1_555 1_555
C10A C9A 1.388 1_555 1_555
C11A C10A 1.380 1_555 1_555
C12A C7A 1.400 1_555 1_555
F3A C12A 1.364 1_555 1_555
H6A C11A 0.951 1_555 1_555
H5A C10A 0.949 1_555 1_555
H4A C9A 0.950 1_555 1_555
Cd2A O4 2.230 1_555 1_555
P2A Cd2A 2.547 1_555 1_555
C41A P2A 1.853 1_555 1_555
C42A C41A 1.540 1_555 1_555
C43A C42A 1.538 1_555 1_555
C44A C43A 1.523 1_555 1_555
C45A C44A 1.511 1_555 1_555
C46A C41A 1.543 1_555 1_555
H45A C41A 0.999 1_555 1_555
H54A C46A 0.989 1_555 1_555
H55A C46A 0.990 1_555 1_555
H52A C45A 0.991 1_555 1_555
H53A C45A 0.991 1_555 1_555
H50A C44A 0.990 1_555 1_555
H51A C44A 0.990 1_555 1_555
H48A C43A 0.990 1_555 1_555
H49A C43A 0.990 1_555 1_555
H46A C42A 0.991 1_555 1_555
H47A C42A 0.990 1_555 1_555
C47A P2A 1.845 1_555 1_555
C48A C47A 1.539 1_555 1_555
C49A C48A 1.528 1_555 1_555
C50A C49A 1.532 1_555 1_555
C51A C50A 1.524 1_555 1_555
C52A C47A 1.554 1_555 1_555
H56A C47A 1.000 1_555 1_555
H65A C52A 0.990 1_555 1_555
H66A C52A 0.990 1_555 1_555
H63A C51A 0.990 1_555 1_555
H64A C51A 0.991 1_555 1_555
H61A C50A 0.989 1_555 1_555
H62A C50A 0.990 1_555 1_555
H59A C49A 0.991 1_555 1_555
H60A C49A 0.990 1_555 1_555
H57A C48A 0.990 1_555 1_555
H58A C48A 0.990 1_555 1_555
C53A P2A 1.841 1_555 1_555
C54A C53A 1.536 1_555 1_555
C55A C54A 1.535 1_555 1_555
C56A C55A 1.531 1_555 1_555
C57A C56A 1.536 1_555 1_555
C58A C53A 1.537 1_555 1_555
H67A C53A 1.000 1_555 1_555
H76A C58A 0.990 1_555 1_555
H77A C58A 0.991 1_555 1_555
H74A C57A 0.989 1_555 1_555
H75A C57A 0.990 1_555 1_555
H72A C56A 0.990 1_555 1_555
H73A C56A 0.990 1_555 1_555
H70A C55A 0.990 1_555 1_555
H71A C55A 0.989 1_555 1_555
H68A C54A 0.991 1_555 1_555
H69A C54A 0.991 1_555 1_555
O3A Cd2A 2.128 1_555 1_555
C31A O3A 1.318 1_555 1_555
C32A C31A 1.406 1_555 1_555
F6A C32A 1.364 1_555 1_555
C33A C32A 1.366 1_555 1_555
C34A C33A 1.382 1_555 1_555
C35A C34A 1.391 1_555 1_555
C36A C31A 1.399 1_555 1_555
F5A C36A 1.373 1_555 1_555
H42A C35A 0.949 1_555 1_555
H41A C34A 0.950 1_555 1_555
H40A C33A 0.948 1_555 1_555
O4A Cd2 2.230 1_555 1_555
C37A O4A 1.330 1_555 1_555
C40A C37A 1.393 1_555 1_555
F7A C40A 1.360 1_555 1_555
C39A C40A 1.377 1_555 1_555
C38A C39A 1.381 1_555 1_555
C72A C38A 1.387 1_555 1_555
C71A C37A 1.397 1_555 1_555
F8A C71A 1.370 1_555 1_555
H102A C72A 0.951 1_555 1_555
H43A C38A 0.950 1_555 1_555
H44A C39A 0.949 1_555 1_555
C5 C6 1.376 1_555 1_555
C11 C12 1.383 1_555 1_555
C23 C24 1.532 1_555 1_555
C29 C30 1.533 1_555 1_555
C35 C36 1.376 1_555 1_555
C51 C52 1.528 1_555 1_555
C57 C58 1.529 1_555 1_555
C71 C72 1.381 1_555 1_555
Cd1A O1A 2.222 1_555 1_555
C17A C18A 1.532 1_555 1_555
C23A C24A 1.532 1_555 1_555
C29A C30A 1.533 1_555 1_555
C5A C6A 1.376 1_555 1_555
C11A C12A 1.383 1_555 1_555
Cd2A O4A 2.242 1_555 1_555
C45A C46A 1.527 1_555 1_555
C51A C52A 1.528 1_555 1_555
C57A C58A 1.529 1_555 1_555
C35A C36A 1.376 1_555 1_555
C72A C71A 1.381 1_555 1_555
#END

data_CSD_CIF_YEVGEL
_audit_creation_date 1995-07-07
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD YEVGEL
_chemical_formula_sum 'C27 H11 F10 N3 Pd1'
_chemical_formula_moiety
;
C27 H11 F10 N3 Pd1
;
_journal_coden_Cambridge 186
_journal_year 1994
_journal_page_first 3441
_journal_name_full 'J.Chem.Soc.,Dalton Trans. '
loop_
_publ_author_name
"E.W.Abel"
"K.G.Orrell"
"A.G.Osborne"
"H.M.Pain"
"V.Sik"
"M.B.Hursthouse"
"K.M.A.Malik"
_chemical_name_systematic
;
cis-bis(Pentafluorophenyl)-(2,2':6',2''-terpyridyl-N,N')-palladium(ii)
;
_chemical_melting_point 541.15
_cell_volume   1183.125
_exptl_crystal_colour 'off-white'
_exptl_crystal_density_diffrn 1.891
_exptl_special_details
;
Melting point range 541.15-543.15K

;
_diffrn_ambient_temperature ?
_diffrn_special_details
;
The study was carried out at room temperature,in the range 283-303K

;
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.0354
_refine_ls_wR_factor_gt 0.0354
_symmetry_cell_setting triclinic
_symmetry_space_group_name_H-M 'P -1'
_symmetry_Int_Tables_number 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,-z
_cell_length_a 7.736(7)
_cell_length_b 12.392(4)
_cell_length_c 12.978(4)
_cell_angle_alpha 95.34(2)
_cell_angle_beta 103.14(1)
_cell_angle_gamma 99.67(4)
_cell_formula_units_Z 2
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
F 0.64
N 0.68
Pd 1.50
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Pd1 Pd 0.3997(1) 0.7537(1) 0.8073(1)
N1 N 0.5403(7) 0.7916(4) 0.9656(5)
N2 N 0.6149(7) 0.8835(4) 0.8015(5)
N3 N 0.6673(8) 0.7381(6) 0.6286(6)
C1 C 0.5219(10) 0.7319(6) 1.0444(6)
C2 C 0.606(1) 0.7716(6) 1.1501(6)
C3 C 0.7079(11) 0.8740(7) 1.1748(7)
C4 C 0.7293(9) 0.9369(6) 1.0962(6)
C5 C 0.6441(8) 0.8940(5) 0.9900(5)
C6 C 0.6766(8) 0.9468(6) 0.8984(6)
C7 C 0.7732(10) 1.0542(6) 0.9081(7)
C8 C 0.8077(11) 1.0934(7) 0.8169(8)
C9 C 0.7564(10) 1.0255(6) 0.7211(7)
C10 C 0.6636(9) 0.9198(5) 0.7174(6)
C11 C 0.6242(9) 0.8413(6) 0.6169(6)
C12 C 0.5628(10) 0.8719(6) 0.5207(6)
C13 C 0.5375(13) 0.7995(8) 0.4326(8)
C14 C 0.5731(13) 0.6965(9) 0.4386(8)
C15 C 0.6422(11) 0.6677(7) 0.5370(8)
C16 C 0.2519(8) 0.7332(5) 0.6553(6)
C17 C 0.2252(9) 0.6398(5) 0.5816(6)
C18 C 0.1332(10) 0.6305(6) 0.4783(6)
C19 C 0.053(1) 0.7156(6) 0.4430(6)
C20 C 0.0711(10) 0.8081(6) 0.5115(6)
C21 C 0.1691(9) 0.8138(5) 0.6142(6)
C22 C 0.1970(9) 0.6443(5) 0.8310(5)
C23 C 0.2074(9) 0.5369(5) 0.8410(6)
C24 C 0.0706(10) 0.4618(5) 0.8605(6)
C25 C -0.0897(10) 0.4949(6) 0.8668(6)
C26 C -0.1043(10) 0.6020(7) 0.8614(6)
C27 C 0.0373(9) 0.6740(6) 0.8441(6)
F1 F 0.3010(6) 0.5530(3) 0.6131(3)
F2 F 0.1187(7) 0.5394(4) 0.4086(4)
F3 F -0.0382(7) 0.7078(4) 0.3404(4)
F4 F -0.0070(7) 0.8904(4) 0.4762(4)
F5 F 0.1808(7) 0.9094(3) 0.6797(4)
F6 F 0.3602(6) 0.4994(3) 0.8346(4)
F7 F 0.0879(7) 0.3572(4) 0.8730(4)
F8 F -0.2250(7) 0.4206(4) 0.8825(9)
F9 F -0.2567(6) 0.6347(5) 0.8731(5)
F10 F 0.0148(6) 0.7795(3) 0.8392(4)
H1 H 0.4502(10) 0.6615(6) 1.0276(6)
H2 H 0.5923(10) 0.7280(6) 1.2034(6)
H3 H 0.7639(11) 0.9020(7) 1.2458(7)
H4 H 0.8000(9) 1.0077(6) 1.1132(6)
H5 H 0.8135(10) 1.0985(6) 0.9741(7)
H6 H 0.8661(11) 1.1661(7) 0.8206(8)
H7 H 0.7836(10) 1.0504(6) 0.6601(7)
H8 H 0.5382(10) 0.9424(6) 0.5153(6)
H9 H 0.4947(13) 0.8204(8) 0.3660(8)
H10 H 0.5509(13) 0.6462(9) 0.3771(8)
H11 H 0.6727(11) 0.5985(7) 0.5413(8)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Pd1 N1 2.063 1_555 1_555
N1 C1 1.336 1_555 1_555
N2 Pd1 2.132 1_555 1_555
N3 C11 1.388 1_555 1_555
C1 C2 1.381 1_555 1_555
C2 C3 1.345 1_555 1_555
C3 C4 1.363 1_555 1_555
C4 C5 1.396 1_555 1_555
C5 N1 1.350 1_555 1_555
C6 N2 1.357 1_555 1_555
C7 C6 1.392 1_555 1_555
C8 C7 1.384 1_555 1_555
C9 C8 1.371 1_555 1_555
C10 N2 1.326 1_555 1_555
C11 C10 1.491 1_555 1_555
C12 C11 1.344 1_555 1_555
C13 C12 1.341 1_555 1_555
C14 C13 1.356 1_555 1_555
C15 N3 1.363 1_555 1_555
C16 Pd1 2.012 1_555 1_555
C17 C16 1.386 1_555 1_555
C18 C17 1.352 1_555 1_555
C19 C18 1.374 1_555 1_555
C20 C19 1.350 1_555 1_555
C21 C16 1.361 1_555 1_555
C22 Pd1 1.994 1_555 1_555
C23 C22 1.363 1_555 1_555
C24 C23 1.373 1_555 1_555
C25 C24 1.387 1_555 1_555
C26 C25 1.358 1_555 1_555
C27 C22 1.388 1_555 1_555
F1 C17 1.361 1_555 1_555
F2 C18 1.351 1_555 1_555
F3 C19 1.344 1_555 1_555
F4 C20 1.335 1_555 1_555
F5 C21 1.370 1_555 1_555
F6 C23 1.357 1_555 1_555
F7 C24 1.346 1_555 1_555
F8 C25 1.339 1_555 1_555
F9 C26 1.344 1_555 1_555
F10 C27 1.353 1_555 1_555
H1 C1 0.929 1_555 1_555
H2 C2 0.930 1_555 1_555
H3 C3 0.930 1_555 1_555
H4 C4 0.930 1_555 1_555
H5 C7 0.930 1_555 1_555
H6 C8 0.929 1_555 1_555
H7 C9 0.930 1_555 1_555
H8 C12 0.930 1_555 1_555
H9 C13 0.930 1_555 1_555
H10 C14 0.930 1_555 1_555
H11 C15 0.930 1_555 1_555
C5 C6 1.459 1_555 1_555
C9 C10 1.375 1_555 1_555
C14 C15 1.372 1_555 1_555
C20 C21 1.364 1_555 1_555
C26 C27 1.366 1_555 1_555
#END

data_CSD_CIF_YIMVIA
_audit_creation_date 2008-02-19
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD YIMVIA
_database_code_depnum_ccdc_archive 'CCDC 640545'
_chemical_formula_sum 'C92 H75.5 B1 Cl3 F4 Ir2 O1.75 P4'
_chemical_formula_moiety
;
C88 H66 Cl3 Ir2 P4 1+,B1 F4 1-,C3 H6 O1,0.25(C4 H10 O1),0.5(H2 O1)
;
_journal_coden_Cambridge 1290
_journal_year 2007
_journal_page_first 4364
_journal_name_full 'Eur.J.Inorg.Chem. '
loop_
_publ_author_name
"L.Dahlenburg"
"R.Menzel"
"F.W.Heinemann"
_chemical_name_systematic
;
tris(μ₂-Chloro)-bis((R)-(+)-2,2'-bis(diphenylphosphino)-1,1'-binaphthyl)-di
hydrido-di-iridium(iii) tetrafluoroborate acetone diethyl ether solvate 
hemihydrate
;
_cell_volume  17279.391
_exptl_crystal_colour 'colorless'
_exptl_crystal_density_diffrn 1.469
_diffrn_ambient_temperature 100
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.0427
_refine_ls_wR_factor_gt 0.0427
_symmetry_cell_setting orthorhombic
_symmetry_space_group_name_H-M 'P 21 21 21'
_symmetry_Int_Tables_number 19
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2-x,-y,1/2+z
3 1/2+x,1/2-y,-z
4 -x,1/2+y,1/2-z
_cell_length_a 21.205(2)
_cell_length_b 24.821(4)
_cell_length_c 32.830(3)
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 8
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
B 0.83
Cl 0.99
F 0.64
Ir 1.32
O 0.68
P 1.05
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Ir1 Ir 0.495439(10) 0.531276(8) 0.053391(6)
H1 H 0.49630 0.48890 0.01650
Ir2 Ir 0.634948(11) 0.576616(8) 0.086722(6)
H2 H 0.69740 0.55680 0.06350
Cl1 Cl 0.58049(7) 0.58477(5) 0.02168(4)
Cl2 Cl 0.52364(6) 0.59467(5) 0.11109(4)
Cl3 Cl 0.58776(7) 0.48649(5) 0.08112(4)
P1 P 0.41784(7) 0.57168(6) 0.01793(4)
P2 P 0.42687(7) 0.47581(6) 0.08511(4)
P3 P 0.69191(7) 0.55556(6) 0.14238(4)
P4 P 0.67353(7) 0.66084(6) 0.08561(4)
C1 C 0.3140(3) 0.5030(2) 0.02646(15)
C2 C 0.2718(3) 0.4611(2) 0.01309(15)
C3 C 0.2244(3) 0.4381(2) 0.03879(18)
H3 H 0.21790 0.45250 0.06530
C4 C 0.1882(3) 0.3956(3) 0.0258(2)
H4 H 0.15680 0.38150 0.04350
C5 C 0.1959(3) 0.3727(3) -0.0120(2)
H5 H 0.17110 0.34260 -0.02000
C6 C 0.2421(3) 0.3952(2) -0.03916(18)
H6 H 0.24750 0.38020 -0.06560
C7 C 0.2792(3) 0.4388(2) -0.02699(18)
C8 C 0.3256(3) 0.4618(2) -0.05343(17)
H7 H 0.33040 0.44800 -0.08020
C9 C 0.3625(3) 0.5029(2) -0.04097(16)
H8 H 0.39140 0.51840 -0.05970
C10 C 0.3595(3) 0.5235(2) -0.00059(15)
C11 C 0.3082(3) 0.5231(2) 0.06933(15)
C12 C 0.2545(3) 0.5560(2) 0.07962(16)
C13 C 0.2084(3) 0.5706(2) 0.05156(17)
H9 H 0.21040 0.55610 0.02480
C14 C 0.1598(3) 0.6056(2) 0.06120(19)
H10 H 0.12850 0.61450 0.04160
C15 C 0.1577(3) 0.6281(3) 0.10119(19)
H11 H 0.12520 0.65270 0.10820
C16 C 0.2002(3) 0.6150(2) 0.1283(2)
H12 H 0.19790 0.63070 0.15470
C17 C 0.2504(3) 0.5776(2) 0.11966(16)
C18 C 0.2962(3) 0.5628(2) 0.14885(17)
H13 H 0.29270 0.57620 0.17590
C19 C 0.3457(3) 0.5296(2) 0.13903(16)
H14 H 0.37500 0.51940 0.15950
C20 C 0.3536(3) 0.5100(2) 0.09860(15)
C21 C 0.3712(3) 0.6255(2) 0.03898(15)
C22 C 0.3175(3) 0.6434(2) 0.01640(18)
H15 H 0.30510 0.62500 -0.00770
C23 C 0.2839(3) 0.6875(2) 0.02976(18)
H16 H 0.24730 0.69870 0.01540
C24 C 0.3032(3) 0.7154(3) 0.0638(2)
H17 H 0.28070 0.74680 0.07190
C25 C 0.3555(3) 0.6985(2) 0.0869(2)
H18 H 0.36770 0.71760 0.11070
C26 C 0.3888(3) 0.6534(2) 0.07433(16)
H19 H 0.42380 0.64140 0.08980
C27 C 0.4524(3) 0.6044(3) -0.02621(16)
C28 C 0.4493(3) 0.6590(2) -0.03096(17)
H20 H 0.42560 0.67970 -0.01210
C29 C 0.4805(3) 0.6853(3) -0.06318(18)
H21 H 0.47810 0.72340 -0.06550
C30 C 0.5147(3) 0.6561(3) -0.09156(19)
H22 H 0.53480 0.67340 -0.11380
C31 C 0.5186(3) 0.5996(3) -0.08634(18)
H23 H 0.54200 0.57900 -0.10550
C32 C 0.4893(3) 0.5731(3) -0.05415(17)
H24 H 0.49370 0.53530 -0.05080
C33 C 0.4589(3) 0.4482(2) 0.13315(16)
C34 C 0.4634(3) 0.3930(2) 0.13872(19)
H25 H 0.44770 0.36920 0.11840
C35 C 0.4906(3) 0.3721(3) 0.1738(2)
H26 H 0.49320 0.33410 0.17750
C36 C 0.5139(3) 0.4063(3) 0.20352(18)
H27 H 0.53280 0.39200 0.22740
C37 C 0.5098(3) 0.4608(2) 0.19824(17)
H28 H 0.52450 0.48440 0.21890
C38 C 0.4840(3) 0.4817(2) 0.16251(16)
H29 H 0.48380 0.51950 0.15830
C39 C 0.4032(3) 0.4150(2) 0.05839(17)
C40 C 0.3510(3) 0.3857(2) 0.07298(18)
H30 H 0.32790 0.39930 0.09560
C41 C 0.3328(3) 0.3385(2) 0.0555(2)
H31 H 0.29670 0.32000 0.06550
C42 C 0.3669(3) 0.3171(3) 0.0230(2)
H32 H 0.35480 0.28410 0.01060
C43 C 0.4190(4) 0.3454(3) 0.0092(2)
H33 H 0.44310 0.33140 -0.01280
C44 C 0.4366(3) 0.3937(3) 0.02673(19)
H34 H 0.47250 0.41230 0.01660
C45 C 0.7837(3) 0.6382(2) 0.14955(16)
C46 C 0.8445(3) 0.6592(2) 0.14756(18)
C47 C 0.8581(3) 0.7151(2) 0.15569(19)
H35 H 0.82500 0.73880 0.16350
C48 C 0.9184(3) 0.7342(3) 0.1523(2)
H36 H 0.92650 0.77110 0.15790
C49 C 0.9700(3) 0.6997(3) 0.1403(2)
H37 H 1.01150 0.71380 0.13770
C50 C 0.9585(3) 0.6475(3) 0.1329(2)
H38 H 0.99260 0.62460 0.12570
C51 C 0.8958(3) 0.6251(2) 0.13559(18)
C52 C 0.8836(3) 0.5711(3) 0.12845(19)
H39 H 0.91740 0.54810 0.12090
C53 C 0.8241(3) 0.5498(2) 0.13192(17)
H40 H 0.81740 0.51240 0.12760
C54 C 0.7729(3) 0.5835(2) 0.14195(16)
C55 C 0.7308(3) 0.6740(2) 0.16287(16)
C56 C 0.7310(3) 0.6945(2) 0.20464(17)
C57 C 0.7795(3) 0.6808(3) 0.23305(18)
H41 H 0.81250 0.65730 0.22480
C58 C 0.7791(3) 0.7004(3) 0.2711(2)
H42 H 0.81180 0.69070 0.28940
C59 C 0.7314(3) 0.7349(3) 0.2839(2)
H43 H 0.73200 0.74850 0.31100
C60 C 0.6835(3) 0.7496(3) 0.25830(18)
H44 H 0.65170 0.77390 0.26720
C61 C 0.6819(3) 0.7280(2) 0.21810(17)
C62 C 0.6328(3) 0.7413(2) 0.19102(16)
H45 H 0.59910 0.76350 0.20010
C63 C 0.6331(3) 0.7223(2) 0.15153(17)
H46 H 0.59960 0.73190 0.13370
C64 C 0.6820(3) 0.6891(2) 0.13706(17)
C65 C 0.7013(3) 0.4825(2) 0.14309(17)
C66 C 0.6727(3) 0.4522(2) 0.17544(19)
H47 H 0.65380 0.47040 0.19780
C67 C 0.6726(3) 0.3967(2) 0.1740(2)
H48 H 0.65290 0.37650 0.19510
C68 C 0.7007(4) 0.3711(3) 0.1424(2)
H49 H 0.70170 0.33280 0.14220
C69 C 0.7289(3) 0.3999(2) 0.1096(2)
H50 H 0.74830 0.38130 0.08770
C70 C 0.7274(3) 0.4559(2) 0.11032(18)
H51 H 0.74440 0.47590 0.08820
C71 C 0.6656(3) 0.5723(2) 0.19323(16)
C72 C 0.6068(3) 0.5970(2) 0.20061(16)
H52 H 0.57910 0.60390 0.17850
C73 C 0.5891(3) 0.6114(2) 0.23981(17)
H53 H 0.54960 0.62840 0.24430
C74 C 0.6285(3) 0.6011(2) 0.27240(18)
H54 H 0.61640 0.61070 0.29930
C75 C 0.6875(3) 0.5758(3) 0.26473(18)
H55 H 0.71500 0.56820 0.28680
C76 C 0.7050(3) 0.5623(3) 0.22631(18)
H56 H 0.74480 0.54570 0.22190
C77 C 0.7495(3) 0.6694(2) 0.06104(18)
C78 C 0.7663(4) 0.6372(3) 0.0281(2)
H57 H 0.74050 0.60720 0.02120
C79 C 0.8188(5) 0.6476(4) 0.0056(3)
H58 H 0.82830 0.62660 -0.01780
C80 C 0.8599(4) 0.6911(3) 0.0179(2)
H59 H 0.89910 0.69690 0.00460
C81 C 0.8409(3) 0.7240(3) 0.0493(2)
H60 H 0.86570 0.75450 0.05630
C82 C 0.7872(3) 0.7133(2) 0.07028(19)
H61 H 0.77510 0.73660 0.09190
C83 C 0.6243(3) 0.7105(2) 0.05885(18)
C84 C 0.5588(3) 0.7117(2) 0.06230(19)
H62 H 0.53880 0.68490 0.07840
C85 C 0.5221(3) 0.7493(3) 0.0438(2)
H63 H 0.47750 0.74810 0.04650
C86 C 0.5496(6) 0.7884(5) 0.0215(4)
H64 H 0.53150 0.82300 0.01770
C87 C 0.6104(6) 0.7724(5) 0.0037(4)
H65 H 0.62400 0.78300 -0.02270
C88 C 0.6462(8) 0.7397(6) 0.0300(4)
H66 H 0.69050 0.73930 0.02590
Ir3 Ir 0.133864(10) 0.527380(8) 0.296235(6)
H67 H 0.08250 0.50710 0.32870
Ir4 Ir 0.261158(10) 0.600793(8) 0.318609(6)
H68 H 0.27420 0.61890 0.36480
Cl4 Cl 0.21703(6) 0.56895(5) 0.25077(4)
Cl5 Cl 0.14783(6) 0.61365(5) 0.32979(4)
Cl6 Cl 0.23011(6) 0.50890(5) 0.33583(4)
P5 P 0.12243(7) 0.44040(5) 0.27733(4)
P6 P 0.04744(7) 0.55396(6) 0.26195(5)
P7 P 0.36432(7) 0.58062(5) 0.31038(4)
P8 P 0.27845(7) 0.69002(5) 0.31157(4)
C89 C 0.0029(3) 0.4361(2) 0.24193(16)
C90 C -0.0623(3) 0.4221(2) 0.23996(17)
C91 C -0.1032(3) 0.4397(2) 0.20738(19)
H69 H -0.08620 0.45970 0.18530
C92 C -0.1664(3) 0.4276(3) 0.20813(19)
H70 H -0.19310 0.44040 0.18700
C93 C -0.1922(3) 0.3962(3) 0.23989(19)
H71 H -0.23550 0.38650 0.23900
C94 C -0.1558(3) 0.3793(3) 0.27219(19)
H72 H -0.17430 0.36000 0.29410
C95 C -0.0895(3) 0.3913(2) 0.27224(18)
C96 C -0.0504(3) 0.3745(2) 0.30457(17)
H73 H -0.06790 0.35380 0.32610
C97 C 0.0126(3) 0.3874(2) 0.30557(16)
H74 H 0.03780 0.37510 0.32760
C98 C 0.0409(3) 0.4189(2) 0.27410(17)
C99 C 0.0284(3) 0.4677(2) 0.20768(17)
C100 C 0.0353(3) 0.4408(3) 0.16860(18)
C101 C 0.0205(3) 0.3858(3) 0.1629(2)
H75 H 0.00590 0.36500 0.18520
C102 C 0.0271(3) 0.3626(3) 0.1257(2)
H76 H 0.01760 0.32550 0.12230
C103 C 0.0478(3) 0.3931(3) 0.0919(2)
H77 H 0.05070 0.37650 0.06580
C104 C 0.0637(3) 0.4458(3) 0.0962(2)
H78 H 0.07940 0.46560 0.07350
C105 C 0.0569(3) 0.4707(3) 0.13382(19)
C106 C 0.0728(3) 0.5269(3) 0.13968(19)
H79 H 0.08740 0.54750 0.11720
C107 C 0.0674(3) 0.5505(2) 0.17667(19)
H80 H 0.07990 0.58710 0.17960
C108 C 0.0434(3) 0.5223(2) 0.21159(17)
C109 C 0.1591(3) 0.3990(2) 0.31664(17)
C110 C 0.1395(3) 0.4062(2) 0.35761(16)
H81 H 0.10460 0.42870 0.36380
C111 C 0.1724(3) 0.3795(2) 0.38913(19)
H82 H 0.15930 0.38360 0.41660
C112 C 0.2226(3) 0.3479(2) 0.3801(2)
H83 H 0.24480 0.33030 0.40140
C113 C 0.2419(3) 0.3412(2) 0.34031(19)
H84 H 0.27720 0.31890 0.33450
C114 C 0.2102(3) 0.3667(2) 0.30858(18)
H85 H 0.22390 0.36180 0.28130
C115 C 0.1555(3) 0.4140(2) 0.23001(17)
C116 C 0.1440(3) 0.3610(2) 0.21978(17)
H86 H 0.11960 0.33860 0.23720
C117 C 0.1688(3) 0.3404(2) 0.1833(2)
H87 H 0.16260 0.30360 0.17650
C118 C 0.2022(3) 0.3736(3) 0.15732(19)
H88 H 0.21760 0.35960 0.13230
C119 C 0.2135(3) 0.4262(3) 0.16710(19)
H89 H 0.23740 0.44850 0.14930
C120 C 0.1895(3) 0.4472(2) 0.20369(18)
H90 H 0.19640 0.48390 0.21050
C121 C 0.0435(3) 0.6269(2) 0.25309(19)
C122 C 0.0950(4) 0.6556(3) 0.2362(2)
H91 H 0.13200 0.63640 0.22870
C123 C 0.0934(4) 0.7106(3) 0.2303(2)
H92 H 0.12850 0.72890 0.21880
C124 C 0.0402(4) 0.7384(3) 0.2412(2)
H93 H 0.03790 0.77620 0.23690
C125 C -0.0098(5) 0.7117(3) 0.2583(4)
H94 H -0.04600 0.73180 0.26590
C126 C -0.0100(4) 0.6557(3) 0.2650(3)
H95 H -0.04510 0.63820 0.27720
C127 C -0.0288(3) 0.5417(2) 0.2864(2)
C128 C -0.0344(3) 0.5339(3) 0.3270(2)
H96 H 0.00250 0.53220 0.34330
C129 C -0.0930(3) 0.5284(4) 0.3453(3)
H97 H -0.09560 0.52330 0.37400
C130 C -0.1464(4) 0.5301(3) 0.3228(3)
H98 H -0.18650 0.52560 0.33520
C131 C -0.1414(4) 0.5382(4) 0.2825(3)
H99 H -0.17860 0.53970 0.26650
C132 C -0.0817(3) 0.5446(3) 0.2631(2)
H100 H -0.07890 0.55080 0.23460
C133 C 0.4158(3) 0.6759(2) 0.27691(16)
C134 C 0.4369(3) 0.7086(2) 0.24349(16)
C135 C 0.4498(3) 0.7643(2) 0.24681(18)
H101 H 0.44630 0.78110 0.27270
C136 C 0.4672(3) 0.7950(2) 0.21405(17)
H102 H 0.47460 0.83240 0.21750
C137 C 0.4740(3) 0.7715(2) 0.17530(17)
H103 H 0.48610 0.79290 0.15260
C138 C 0.4629(3) 0.7167(2) 0.17064(17)
H104 H 0.46840 0.70030 0.14470
C139 C 0.4436(3) 0.6856(2) 0.20383(16)
C140 C 0.4288(3) 0.6295(2) 0.19848(16)
H105 H 0.43340 0.61310 0.17250
C141 C 0.4082(3) 0.6001(2) 0.23088(16)
H106 H 0.39830 0.56320 0.22670
C142 C 0.4007(3) 0.6221(2) 0.27092(16)
C143 C 0.4110(3) 0.7012(2) 0.31819(16)
C144 C 0.4673(3) 0.7152(2) 0.33894(17)
C145 C 0.5274(3) 0.7074(2) 0.32240(18)
H107 H 0.53120 0.69350 0.29560
C146 C 0.5806(3) 0.7193(2) 0.34390(19)
H108 H 0.62070 0.71380 0.33170
C147 C 0.5770(3) 0.7400(2) 0.3846(2)
H109 H 0.61420 0.74720 0.39980
C148 C 0.5194(3) 0.7489(2) 0.40075(19)
H110 H 0.51660 0.76470 0.42710
C149 C 0.4631(3) 0.7357(2) 0.38003(17)
C150 C 0.4047(3) 0.7432(2) 0.39771(18)
H111 H 0.40220 0.75660 0.42480
C151 C 0.3497(3) 0.7316(2) 0.37689(17)
H112 H 0.31010 0.73780 0.38950
C152 C 0.3520(3) 0.71014(19) 0.33634(15)
C153 C 0.3761(3) 0.5093(2) 0.29550(16)
C154 C 0.3441(3) 0.4878(2) 0.26280(18)
H113 H 0.31750 0.51020 0.24680
C155 C 0.3503(3) 0.4332(2) 0.2531(2)
H114 H 0.32780 0.41850 0.23070
C156 C 0.3889(3) 0.4009(3) 0.2759(2)
H115 H 0.39390 0.36390 0.26900
C157 C 0.4207(4) 0.4222(3) 0.3088(2)
H116 H 0.44740 0.39970 0.32460
C158 C 0.4143(3) 0.4760(2) 0.31920(19)
H117 H 0.43570 0.49010 0.34230
C159 C 0.4174(3) 0.5886(2) 0.35317(17)
C160 C 0.4827(3) 0.5883(2) 0.34704(18)
H118 H 0.49890 0.58540 0.32010
C161 C 0.5228(3) 0.5920(3) 0.3785(2)
H119 H 0.56680 0.58970 0.37330
C162 C 0.5027(3) 0.5989(3) 0.4174(2)
H120 H 0.53240 0.60260 0.43890
C163 C 0.4375(3) 0.6005(3) 0.4257(2)
H121 H 0.42260 0.60540 0.45270
C164 C 0.3960(3) 0.5947(2) 0.39382(17)
H122 H 0.35200 0.59470 0.39920
C165 C 0.2834(3) 0.7213(2) 0.26160(16)
C166 C 0.2717(3) 0.6935(2) 0.22595(16)
H123 H 0.26000 0.65660 0.22670
C167 C 0.2774(3) 0.7208(3) 0.18841(18)
H124 H 0.26810 0.70210 0.16390
C168 C 0.2958(3) 0.7731(2) 0.18654(18)
H125 H 0.30100 0.79010 0.16080
C169 C 0.3070(3) 0.8022(3) 0.22204(18)
H126 H 0.31820 0.83920 0.22080
C170 C 0.3016(3) 0.7756(2) 0.25993(17)
H127 H 0.31020 0.79470 0.28440
C171 C 0.2160(3) 0.7272(2) 0.33777(16)
C172 C 0.1988(3) 0.7134(2) 0.37785(18)
H128 H 0.21960 0.68420 0.39080
C173 C 0.1525(3) 0.7409(3) 0.3988(2)
H129 H 0.14230 0.73120 0.42600
C174 C 0.1209(3) 0.7831(3) 0.3795(2)
H130 H 0.08930 0.80300 0.39360
C175 C 0.1360(3) 0.7957(3) 0.3398(2)
H131 H 0.11380 0.82410 0.32680
C176 C 0.1813(3) 0.7691(2) 0.31846(19)
H132 H 0.18960 0.77840 0.29090
B1 B 0.90774(19) 0.62800(15) -0.09258(11)
F1 F 0.8818(2) 0.58066(17) -0.08066(15)
F2 F 0.9478(3) 0.6194(2) -0.12413(16)
F3 F 0.8609(3) 0.6626(2) -0.1027(2)
F4 F 0.9362(3) 0.6553(2) -0.06192(16)
B2 B 0.01601(18) 0.27739(15) 0.01195(11)
F5 F 0.0437(3) 0.23203(18) -0.00253(17)
F6 F 0.0500(3) 0.32296(18) 0.00590(17)
F7 F -0.0026(3) 0.2719(2) 0.05125(12)
F8 F -0.0371(2) 0.2978(3) -0.00518(18)
O1 O 0.6353(2) 0.42849(15) 0.26907(11)
C177 C 0.6392(2) 0.44828(16) 0.30387(11)
C178 C 0.5854(3) 0.4792(3) 0.32109(16)
H133 H 0.54960 0.47740 0.30230
H134 H 0.59800 0.51680 0.32490
H135 H 0.57340 0.46370 0.34740
C179 C 0.6975(3) 0.4410(3) 0.32828(15)
H136 H 0.68880 0.41700 0.35130
H137 H 0.71180 0.47600 0.33850
H138 H 0.73050 0.42510 0.31110
O2 O 0.3078(3) 0.3829(3) 0.46119(19)
C180 C 0.3368(3) 0.4011(3) 0.43108(19)
C181 C 0.3368(5) 0.4600(3) 0.4232(3)
H139 H 0.29850 0.47610 0.43470
H140 H 0.33780 0.46650 0.39380
H141 H 0.37400 0.47630 0.43590
C182 C 0.3781(5) 0.3650(4) 0.4067(3)
H142 H 0.39210 0.33480 0.42370
H143 H 0.41490 0.38520 0.39710
H144 H 0.35450 0.35110 0.38330
O3 O 0.4880(4) 0.3555(3) -0.1052(3)
C183 C 0.5736(6) 0.3061(6) -0.1367(5)
H145 H 0.59830 0.33930 -0.13360
H146 H 0.58610 0.28780 -0.16190
H147 H 0.58160 0.28230 -0.11340
C184 C 0.5028(6) 0.3202(4) -0.1385(3)
H148 H 0.49290 0.33800 -0.16470
H149 H 0.47730 0.28690 -0.13660
C185 C 0.5132(5) 0.3945(4) -0.0775(3)
H150 H 0.55910 0.39780 -0.08280
H151 H 0.50820 0.38040 -0.04950
C186 C 0.4843(8) 0.4512(4) -0.0790(4)
H152 H 0.47590 0.46110 -0.10740
H153 H 0.51380 0.47710 -0.06710
H154 H 0.44470 0.45160 -0.06360
O4 O 0.9907(4) 0.5887(3) 0.0409(2)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Ir1 H1 1.604 1_555 1_555
Ir2 H2 1.605 1_555 1_555
Cl1 Ir1 2.470 1_555 1_555
Cl2 Ir1 2.534 1_555 1_555
Cl3 Ir1 2.428 1_555 1_555
P1 Ir1 2.251 1_555 1_555
P2 Ir1 2.257 1_555 1_555
P3 Ir2 2.252 1_555 1_555
P4 Ir2 2.245 1_555 1_555
C1 C2 1.440 1_555 1_555
C2 C3 1.431 1_555 1_555
C3 H3 0.951 1_555 1_555
C4 C3 1.373 1_555 1_555
H4 C4 0.951 1_555 1_555
C5 C4 1.375 1_555 1_555
H5 C5 0.951 1_555 1_555
C6 C5 1.438 1_555 1_555
H6 C6 0.951 1_555 1_555
C7 C2 1.436 1_555 1_555
C8 C7 1.431 1_555 1_555
H7 C8 0.949 1_555 1_555
C9 C8 1.349 1_555 1_555
H8 C9 0.950 1_555 1_555
C10 P1 1.825 1_555 1_555
C11 C1 1.498 1_555 1_555
C12 C11 1.441 1_555 1_555
C13 C12 1.391 1_555 1_555
H9 C13 0.950 1_555 1_555
C14 C13 1.385 1_555 1_555
H10 C14 0.950 1_555 1_555
C15 C14 1.427 1_555 1_555
H11 C15 0.949 1_555 1_555
C16 C15 1.308 1_555 1_555
H12 C16 0.952 1_555 1_555
C17 C12 1.422 1_555 1_555
C18 C17 1.413 1_555 1_555
H13 C18 0.951 1_555 1_555
C19 C18 1.373 1_555 1_555
H14 C19 0.950 1_555 1_555
C20 P2 1.825 1_555 1_555
C21 P1 1.800 1_555 1_555
C22 C21 1.430 1_555 1_555
H15 C22 0.951 1_555 1_555
C23 C22 1.378 1_555 1_555
H16 C23 0.950 1_555 1_555
C24 C23 1.377 1_555 1_555
H17 C24 0.952 1_555 1_555
C25 C24 1.407 1_555 1_555
H18 C25 0.950 1_555 1_555
C26 C21 1.402 1_555 1_555
H19 C26 0.947 1_555 1_555
C27 P1 1.816 1_555 1_555
C28 C27 1.366 1_555 1_555
H20 C28 0.949 1_555 1_555
C29 C28 1.408 1_555 1_555
H21 C29 0.950 1_555 1_555
C30 C29 1.385 1_555 1_555
H22 C30 0.948 1_555 1_555
C31 C30 1.415 1_555 1_555
H23 C31 0.950 1_555 1_555
C32 C27 1.434 1_555 1_555
H24 C32 0.949 1_555 1_555
C33 P2 1.849 1_555 1_555
C34 C33 1.386 1_555 1_555
H25 C34 0.951 1_555 1_555
C35 C34 1.389 1_555 1_555
H26 C35 0.953 1_555 1_555
C36 C35 1.384 1_555 1_555
H27 C36 0.949 1_555 1_555
C37 C36 1.367 1_555 1_555
H28 C37 0.949 1_555 1_555
C38 C33 1.380 1_555 1_555
H29 C38 0.948 1_555 1_555
C39 P2 1.816 1_555 1_555
C40 C39 1.408 1_555 1_555
H30 C40 0.952 1_555 1_555
C41 C40 1.360 1_555 1_555
H31 C41 0.951 1_555 1_555
C42 C41 1.394 1_555 1_555
H32 C42 0.950 1_555 1_555
C43 C42 1.385 1_555 1_555
H33 C43 0.951 1_555 1_555
C44 C39 1.364 1_555 1_555
H34 C44 0.950 1_555 1_555
C45 C46 1.392 1_555 1_555
C46 C47 1.442 1_555 1_555
C47 H35 0.951 1_555 1_555
C48 C47 1.368 1_555 1_555
H36 C48 0.950 1_555 1_555
C49 C48 1.444 1_555 1_555
H37 C49 0.951 1_555 1_555
C50 C49 1.341 1_555 1_555
H38 C50 0.950 1_555 1_555
C51 C46 1.433 1_555 1_555
C52 C51 1.385 1_555 1_555
H39 C52 0.949 1_555 1_555
C53 C52 1.373 1_555 1_555
H40 C53 0.950 1_555 1_555
C54 P3 1.852 1_555 1_555
C55 C45 1.496 1_555 1_555
C56 C55 1.463 1_555 1_555
C57 C56 1.429 1_555 1_555
H41 C57 0.950 1_555 1_555
C58 C57 1.341 1_555 1_555
H42 C58 0.949 1_555 1_555
C59 C58 1.390 1_555 1_555
H43 C59 0.952 1_555 1_555
C60 C59 1.368 1_555 1_555
H44 C60 0.951 1_555 1_555
C61 C56 1.404 1_555 1_555
C62 C61 1.408 1_555 1_555
H45 C62 0.950 1_555 1_555
C63 C62 1.380 1_555 1_555
H46 C63 0.951 1_555 1_555
C64 P4 1.838 1_555 1_555
C65 P3 1.824 1_555 1_555
C66 C65 1.436 1_555 1_555
H47 C66 0.951 1_555 1_555
C67 C66 1.378 1_555 1_555
H48 C67 0.952 1_555 1_555
C68 C67 1.355 1_555 1_555
H49 C68 0.951 1_555 1_555
C69 C68 1.424 1_555 1_555
H50 C69 0.948 1_555 1_555
C70 C65 1.378 1_555 1_555
H51 C70 0.951 1_555 1_555
C71 P3 1.809 1_555 1_555
C72 C71 1.410 1_555 1_555
H52 C72 0.949 1_555 1_555
C73 C72 1.387 1_555 1_555
H53 C73 0.949 1_555 1_555
C74 C73 1.381 1_555 1_555
H54 C74 0.950 1_555 1_555
C75 C74 1.422 1_555 1_555
H55 C75 0.949 1_555 1_555
C76 C71 1.393 1_555 1_555
H56 C76 0.950 1_555 1_555
C77 P4 1.814 1_555 1_555
C78 C77 1.391 1_555 1_555
H57 C78 0.951 1_555 1_555
C79 C78 1.361 1_555 1_555
H58 C79 0.950 1_555 1_555
C80 C79 1.445 1_555 1_555
H59 C80 0.950 1_555 1_555
C81 C80 1.375 1_555 1_555
H60 C81 0.950 1_555 1_555
C82 C77 1.385 1_555 1_555
H61 C82 0.951 1_555 1_555
C83 P4 1.839 1_555 1_555
C84 C83 1.394 1_555 1_555
H62 C84 0.950 1_555 1_555
C85 C84 1.358 1_555 1_555
H63 C85 0.950 1_555 1_555
C86 C85 1.348 1_555 1_555
H64 C86 0.949 1_555 1_555
C87 C86 1.470 1_555 1_555
H65 C87 0.951 1_555 1_555
C88 C83 1.280 1_555 1_555
H66 C88 0.949 1_555 1_555
Ir3 H67 1.605 1_555 1_555
Ir4 H68 1.606 1_555 1_555
Cl4 Ir3 2.530 1_555 1_555
Cl5 Ir3 2.426 1_555 1_555
Cl6 Ir3 2.463 1_555 1_555
P5 Ir3 2.259 1_555 1_555
P6 Ir3 2.250 1_555 1_555
P7 Ir4 2.260 1_555 1_555
P8 Ir4 2.257 1_555 1_555
C89 C90 1.427 1_555 1_555
C90 C91 1.445 1_555 1_555
C91 H69 0.950 1_555 1_555
C92 C91 1.374 1_555 1_555
H70 C92 0.950 1_555 1_555
C93 C92 1.412 1_555 1_555
H71 C93 0.950 1_555 1_555
C94 C93 1.377 1_555 1_555
H72 C94 0.949 1_555 1_555
C95 C90 1.428 1_555 1_555
C96 C95 1.410 1_555 1_555
H73 C96 0.949 1_555 1_555
C97 C96 1.374 1_555 1_555
H74 C97 0.950 1_555 1_555
C98 P5 1.812 1_555 1_555
C99 C89 1.474 1_555 1_555
C100 C99 1.454 1_555 1_555
C101 C100 1.413 1_555 1_555
H75 C101 0.948 1_555 1_555
C102 C101 1.357 1_555 1_555
H76 C102 0.949 1_555 1_555
C103 C102 1.413 1_555 1_555
H77 C103 0.953 1_555 1_555
C104 C103 1.358 1_555 1_555
H78 C104 0.953 1_555 1_555
C105 C100 1.437 1_555 1_555
C106 C105 1.448 1_555 1_555
H79 C106 0.950 1_555 1_555
C107 C106 1.353 1_555 1_555
H80 C107 0.951 1_555 1_555
C108 P6 1.833 1_555 1_555
C109 P5 1.824 1_555 1_555
C110 C109 1.419 1_555 1_555
H81 C110 0.949 1_555 1_555
C111 C110 1.413 1_555 1_555
H82 C111 0.949 1_555 1_555
C112 C111 1.355 1_555 1_555
H83 C112 0.949 1_555 1_555
C113 C112 1.379 1_555 1_555
H84 C113 0.950 1_555 1_555
C114 C109 1.374 1_555 1_555
H85 C114 0.949 1_555 1_555
C115 P5 1.826 1_555 1_555
C116 C115 1.379 1_555 1_555
H86 C116 0.951 1_555 1_555
C117 C116 1.404 1_555 1_555
H87 C117 0.949 1_555 1_555
C118 C117 1.381 1_555 1_555
H88 C118 0.950 1_555 1_555
C119 C118 1.366 1_555 1_555
H89 C119 0.951 1_555 1_555
C120 C115 1.395 1_555 1_555
H90 C120 0.949 1_555 1_555
C121 P6 1.836 1_555 1_555
C122 C121 1.417 1_555 1_555
H91 C122 0.950 1_555 1_555
C123 C122 1.379 1_555 1_555
H92 C123 0.950 1_555 1_555
C124 C123 1.370 1_555 1_555
H93 C124 0.950 1_555 1_555
C125 C124 1.371 1_555 1_555
H94 C125 0.949 1_555 1_555
C126 C121 1.397 1_555 1_555
H95 C126 0.950 1_555 1_555
C127 P6 1.830 1_555 1_555
C128 C127 1.352 1_555 1_555
H96 C128 0.949 1_555 1_555
C129 C128 1.387 1_555 1_555
H97 C129 0.952 1_555 1_555
C130 C129 1.353 1_555 1_555
H98 C130 0.949 1_555 1_555
C131 C130 1.342 1_555 1_555
H99 C131 0.948 1_555 1_555
C132 C127 1.360 1_555 1_555
H100 C132 0.950 1_555 1_555
C133 C134 1.436 1_555 1_555
C134 C135 1.414 1_555 1_555
C135 H101 0.950 1_555 1_555
C136 C135 1.369 1_555 1_555
H102 C136 0.948 1_555 1_555
C137 C136 1.407 1_555 1_555
H103 C137 0.950 1_555 1_555
C138 C137 1.389 1_555 1_555
H104 C138 0.951 1_555 1_555
C139 C134 1.429 1_555 1_555
C140 C139 1.438 1_555 1_555
H105 C140 0.950 1_555 1_555
C141 C140 1.362 1_555 1_555
H106 C141 0.950 1_555 1_555
C142 P7 1.826 1_555 1_555
C143 C133 1.497 1_555 1_555
C144 C143 1.418 1_555 1_555
C145 C144 1.399 1_555 1_555
H107 C145 0.948 1_555 1_555
C146 C145 1.363 1_555 1_555
H108 C146 0.950 1_555 1_555
C147 C146 1.434 1_555 1_555
H109 C147 0.950 1_555 1_555
C148 C147 1.350 1_555 1_555
H110 C148 0.952 1_555 1_555
C149 C144 1.445 1_555 1_555
C150 C149 1.380 1_555 1_555
H111 C150 0.951 1_555 1_555
C151 C150 1.382 1_555 1_555
H112 C151 0.949 1_555 1_555
C152 P8 1.828 1_555 1_555
C153 P7 1.853 1_555 1_555
C154 C153 1.378 1_555 1_555
H113 C154 0.950 1_555 1_555
C155 C154 1.398 1_555 1_555
H114 C155 0.950 1_555 1_555
C156 C155 1.369 1_555 1_555
H115 C156 0.952 1_555 1_555
C157 C156 1.379 1_555 1_555
H116 C157 0.949 1_555 1_555
C158 C153 1.395 1_555 1_555
H117 C158 0.951 1_555 1_555
C159 P7 1.811 1_555 1_555
C160 C159 1.399 1_555 1_555
H118 C160 0.952 1_555 1_555
C161 C160 1.341 1_555 1_555
H119 C161 0.950 1_555 1_555
C162 C161 1.357 1_555 1_555
H120 C162 0.950 1_555 1_555
C163 C162 1.410 1_555 1_555
H121 C163 0.949 1_555 1_555
C164 C159 1.418 1_555 1_555
H122 C164 0.950 1_555 1_555
C165 P8 1.818 1_555 1_555
C166 C165 1.381 1_555 1_555
H123 C166 0.949 1_555 1_555
C167 C166 1.412 1_555 1_555
H124 C167 0.950 1_555 1_555
C168 C167 1.357 1_555 1_555
H125 C168 0.951 1_555 1_555
C169 C168 1.392 1_555 1_555
H126 C169 0.949 1_555 1_555
C170 C165 1.403 1_555 1_555
H127 C170 0.950 1_555 1_555
C171 P8 1.829 1_555 1_555
C172 C171 1.408 1_555 1_555
H128 C172 0.949 1_555 1_555
C173 C172 1.379 1_555 1_555
H129 C173 0.950 1_555 1_555
C174 C173 1.396 1_555 1_555
H130 C174 0.953 1_555 1_555
C175 C174 1.378 1_555 1_555
H131 C175 0.949 1_555 1_555
C176 C171 1.423 1_555 1_555
H132 C176 0.950 1_555 1_555
B1 F1 1.355 1_555 1_555
F2 B1 1.356 1_555 1_555
F3 B1 1.354 1_555 1_555
F4 B1 1.355 1_555 1_555
B2 F5 1.356 1_555 1_555
F6 B2 1.356 1_555 1_555
F7 B2 1.356 1_555 1_555
F8 B2 1.357 1_555 1_555
O1 C177 1.246 1_555 1_555
C177 C178 1.487 1_555 1_555
C178 H133 0.979 1_555 1_555
H134 C178 0.979 1_555 1_555
H135 C178 0.979 1_555 1_555
C179 C177 1.484 1_555 1_555
H136 C179 0.980 1_555 1_555
H137 C179 0.979 1_555 1_555
H138 C179 0.982 1_555 1_555
O2 C180 1.249 1_555 1_555
C180 C181 1.485 1_555 1_555
C181 H139 0.981 1_555 1_555
H140 C181 0.979 1_555 1_555
H141 C181 0.980 1_555 1_555
C182 C180 1.487 1_555 1_555
H142 C182 0.981 1_555 1_555
H143 C182 0.980 1_555 1_555
H144 C182 0.980 1_555 1_555
O3 C184 1.436 1_555 1_555
C183 H145 0.982 1_555 1_555
H146 C183 0.980 1_555 1_555
H147 C183 0.981 1_555 1_555
C184 C183 1.543 1_555 1_555
H148 C184 0.990 1_555 1_555
H149 C184 0.990 1_555 1_555
C185 O3 1.432 1_555 1_555
H150 C185 0.992 1_555 1_555
H151 C185 0.989 1_555 1_555
C186 C185 1.536 1_555 1_555
H152 C186 0.981 1_555 1_555
H153 C186 0.978 1_555 1_555
H154 C186 0.980 1_555 1_555
Ir2 Cl1 2.436 1_555 1_555
Ir2 Cl2 2.532 1_555 1_555
Ir2 Cl3 2.458 1_555 1_555
C1 C10 1.407 1_555 1_555
C6 C7 1.396 1_555 1_555
C9 C10 1.422 1_555 1_555
C11 C20 1.399 1_555 1_555
C16 C17 1.441 1_555 1_555
C19 C20 1.424 1_555 1_555
C25 C26 1.386 1_555 1_555
C31 C32 1.391 1_555 1_555
C37 C38 1.394 1_555 1_555
C43 C44 1.381 1_555 1_555
C45 C54 1.399 1_555 1_555
C50 C51 1.444 1_555 1_555
C53 C54 1.410 1_555 1_555
C55 C64 1.389 1_555 1_555
C60 C61 1.425 1_555 1_555
C63 C64 1.407 1_555 1_555
C69 C70 1.391 1_555 1_555
C75 C76 1.357 1_555 1_555
C81 C82 1.357 1_555 1_555
C87 C88 1.407 1_555 1_555
Ir4 Cl4 2.542 1_555 1_555
Ir4 Cl5 2.452 1_555 1_555
Ir4 Cl6 2.440 1_555 1_555
C89 C98 1.395 1_555 1_555
C94 C95 1.437 1_555 1_555
C97 C98 1.428 1_555 1_555
C99 C108 1.398 1_555 1_555
C104 C105 1.389 1_555 1_555
C107 C108 1.436 1_555 1_555
C113 C114 1.392 1_555 1_555
C119 C120 1.405 1_555 1_555
C125 C126 1.407 1_555 1_555
C131 C132 1.426 1_555 1_555
C133 C142 1.387 1_555 1_555
C138 C139 1.397 1_555 1_555
C141 C142 1.432 1_555 1_555
C143 C152 1.403 1_555 1_555
C148 C149 1.413 1_555 1_555
C151 C152 1.435 1_555 1_555
C157 C158 1.385 1_555 1_555
C163 C164 1.375 1_555 1_555
C169 C170 1.413 1_555 1_555
C175 C176 1.360 1_555 1_555
#END

data_CSD_CIF_YIPYUS
_audit_creation_date 2008-02-19
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD YIPYUS
_database_code_depnum_ccdc_archive 'CCDC 669628'
_chemical_formula_sum 'C200 H130 N8 P6 S44 W6'
_chemical_formula_moiety
;
C144 H90 P6 S44 W6,8(C7 H5 N1)
;
_journal_coden_Cambridge 9
_journal_volume 46
_journal_year 2007
_journal_page_first 8976
_journal_name_full 'Inorg.Chem. '
loop_
_publ_author_name
"S.Perruchas"
"S.Flores"
"B.Jousselme"
"E.Lobkovsky"
"H.Abruna"
"F.J.DiSalvo"
_chemical_name_systematic
;
octakis(μ₃-Sulfido)-hexakis(tris(2,2'-bithiophen-5-yl)phosphine)-hexa-tungs
ten benzonitrile solvate
;
_cell_volume   4989.508
_exptl_crystal_colour 'red'
_exptl_crystal_density_diffrn 1.779
_exptl_crystal_description 'plate'
_diffrn_ambient_temperature 173
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.0349
_refine_ls_wR_factor_gt 0.0349
_symmetry_cell_setting triclinic
_symmetry_space_group_name_H-M 'P -1'
_symmetry_Int_Tables_number 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,-z
_cell_length_a 17.6565(8)
_cell_length_b 17.8491(10)
_cell_length_c 18.7334(11)
_cell_angle_alpha 64.432(2)
_cell_angle_beta 75.920(2)
_cell_angle_gamma 70.635(2)
_cell_formula_units_Z 1
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
N 0.68
P 1.05
S 1.02
W 1.37
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
W1 W 0.980164(14) -0.092401(15) 0.095831(15)
W2 W 1.028050(14) 0.049439(15) 0.057951(15)
W3 W 0.890755(14) 0.062038(16) 0.011466(15)
S1 S 1.05714(9) -0.18687(10) 0.02353(9)
S2 S 1.10638(9) -0.09731(10) 0.13116(9)
S3 S 0.90866(9) 0.01776(10) 0.15013(9)
S4 S 0.85611(9) -0.07244(10) 0.04539(9)
P1 P 0.95547(10) -0.21421(11) 0.22594(10)
S5 S 1.04192(10) -0.35384(11) 0.36844(10)
S6 S 1.13330(15) -0.50270(17) 0.52138(13)
S7 S 0.93768(10) -0.38910(11) 0.25079(11)
S8 S 0.76198(16) -0.50460(18) 0.2400(2)
S9 S 0.82223(11) -0.20710(12) 0.36832(11)
S10 S 0.67615(15) -0.18261(16) 0.51191(14)
C1 C 1.0436(4) -0.2963(4) 0.2665(4)
C2 C 1.1138(4) -0.3277(4) 0.2272(4)
H1 H 1.12640 -0.30450 0.17090
C3 C 1.1657(4) -0.3982(4) 0.2785(4)
H2 H 1.21680 -0.42790 0.26010
C4 C 1.1364(4) -0.4204(4) 0.3574(4)
C5 C 1.1760(4) -0.4863(4) 0.4254(4)
C6 C 1.2500(5) -0.5442(5) 0.4253(5)
H3 H 1.28360 -0.54720 0.37810
C7 C 1.2707(6) -0.5986(6) 0.5023(5)
H4 H 1.32000 -0.64220 0.51250
C8 C 1.2149(6) -0.5832(6) 0.5593(5)
H5 H 1.21970 -0.61340 0.61460
C9 C 0.8954(4) -0.2803(4) 0.2281(4)
C10 C 0.8181(4) -0.2567(4) 0.2105(4)
H6 H 0.78480 -0.19950 0.19610
C11 C 0.7932(4) -0.3266(5) 0.2159(4)
H7 H 0.74080 -0.32080 0.20620
C12 C 0.8505(4) -0.4029(5) 0.2364(4)
C13 C 0.8487(4) -0.4894(5) 0.2490(4)
C14 C 0.9117(4) -0.5666(4) 0.2693(5)
H8 H 0.96470 -0.57260 0.27780
C15 C 0.8803(6) -0.6341(6) 0.2746(6)
H9 H 0.91220 -0.69160 0.28640
C16 C 0.8047(6) -0.6103(6) 0.2620(6)
H10 H 0.77660 -0.64890 0.26500
C17 C 0.9069(4) -0.1804(4) 0.3072(4)
C18 C 0.9313(4) -0.1282(5) 0.3287(4)
H11 H 0.97720 -0.10630 0.30210
C19 C 0.8822(5) -0.1103(5) 0.3936(4)
H12 H 0.89180 -0.07560 0.41550
C20 C 0.8197(4) -0.1478(4) 0.4217(4)
C21 C 0.7580(4) -0.1406(5) 0.4874(4)
C22 C 0.7549(4) -0.0968(5) 0.5366(4)
H13 H 0.79330 -0.06810 0.53270
C23 C 0.6846(6) -0.1036(6) 0.5925(5)
H14 H 0.67150 -0.07970 0.63190
C24 C 0.6384(5) -0.1449(6) 0.5865(5)
H15 H 0.58950 -0.15280 0.62010
P2 P 1.06025(9) 0.12185(10) 0.13269(10)
S11 S 1.22387(10) 0.11338(11) 0.17037(10)
S12 S 1.42497(11) -0.07775(14) 0.29967(12)
S13 S 1.0659(1) 0.29575(11) 0.12461(10)
S14 S 1.09325(17) 0.47326(15) 0.11748(16)
S15 S 0.9867(1) 0.09625(12) 0.30762(10)
S16 S 0.7496(2) 0.1404(3) 0.4376(2)
C25 C 1.1481(3) 0.0651(4) 0.1858(4)
C26 C 1.1698(4) -0.0197(4) 0.2346(4)
H16 H 1.13670 -0.05790 0.25000
C27 C 1.2465(4) -0.0447(4) 0.2599(4)
H17 H 1.26990 -0.10140 0.29450
C28 C 1.2835(4) 0.0193(4) 0.2303(4)
C29 C 1.3636(4) 0.0164(5) 0.2416(4)
C30 C 1.4017(4) 0.0809(5) 0.2117(4)
H18 H 1.37840 0.13800 0.17770
C31 C 1.4791(4) 0.0546(6) 0.2363(5)
H19 H 1.51330 0.09170 0.22080
C32 C 1.4986(4) -0.0287(6) 0.2840(5)
H20 H 1.54820 -0.05730 0.30660
C33 C 1.0764(4) 0.2278(4) 0.0768(4)
C34 C 1.1017(4) 0.2637(4) -0.0011(4)
H21 H 1.11000 0.23670 -0.03740
C35 C 1.1146(4) 0.3446(4) -0.0240(4)
H22 H 1.13300 0.37750 -0.07700
C36 C 1.0980(4) 0.3718(4) 0.0378(4)
C37 C 1.1006(4) 0.4548(4) 0.0339(4)
C38 C 1.1063(3) 0.5296(3) -0.0364(4)
H23 H 1.11080 0.53410 -0.08960
C39 C 1.1040(5) 0.5958(5) -0.0131(6)
H24 H 1.10740 0.65150 -0.05080
C40 C 1.0968(5) 0.5752(5) 0.0649(7)
H25 H 1.09410 0.61410 0.08810
C41 C 0.9781(4) 0.1387(4) 0.2083(4)
C42 C 0.8985(4) 0.1782(4) 0.1958(4)
H26 H 0.88140 0.20580 0.14410
C43 C 0.8453(4) 0.1746(4) 0.2643(4)
H27 H 0.78860 0.19850 0.26440
C44 C 0.8830(4) 0.1332(5) 0.3312(4)
C45 C 0.8500(4) 0.1125(5) 0.4142(5)
C46 C 0.8992(3) 0.0631(3) 0.4876(3)
H28 H 0.95580 0.04000 0.48980
C47 C 0.8310(7) 0.0626(8) 0.5537(6)
H29 H 0.84080 0.03770 0.60790
C48 C 0.7558(6) 0.0986(7) 0.5332(5)
H30 H 0.70940 0.09980 0.57160
P3 P 0.74237(9) 0.13638(10) 0.03117(10)
S17 S 0.67229(11) 0.30634(12) -0.09858(11)
S18 S 0.6650(3) 0.5737(2) -0.1879(2)
S19 S 0.64515(10) 0.18573(11) 0.17458(10)
S20 S 0.58427(13) 0.04994(15) 0.42917(12)
S21 S 0.57032(9) 0.13921(12) 0.01929(11)
S22 S 0.38495(11) 0.16139(16) -0.00961(14)
C49 C 0.7173(3) 0.2519(4) -0.0115(4)
C50 C 0.7375(4) 0.3076(4) 0.0077(5)
H31 H 0.76340 0.29010 0.05330
C51 C 0.7165(4) 0.3935(5) -0.0464(5)
H32 H 0.72620 0.43970 -0.04060
C52 C 0.6810(4) 0.4036(4) -0.1076(4)
C53 C 0.6478(5) 0.4830(5) -0.1752(5)
C54 C 0.5971(3) 0.4925(4) -0.2338(3)
H33 H 0.57910 0.45030 -0.23830
C55 C 0.5826(6) 0.5873(8) -0.2836(7)
H34 H 0.55110 0.61410 -0.32680
C56 C 0.6144(7) 0.6301(8) -0.2650(7)
H35 H 0.60910 0.69000 -0.29370
C57 C 0.7024(3) 0.1108(4) 0.1342(4)
C58 C 0.7160(4) 0.0297(4) 0.1940(4)
H36 H 0.74590 -0.02080 0.18440
C59 C 0.6821(4) 0.0285(5) 0.2699(4)
H37 H 0.68650 -0.02260 0.31670
C60 C 0.6422(4) 0.1078(4) 0.2702(4)
C61 C 0.6014(4) 0.1304(5) 0.3382(4)
C62 C 0.5753(4) 0.2105(5) 0.3437(4)
H38 H 0.57890 0.26330 0.30040
C63 C 0.5421(5) 0.2021(6) 0.4238(5)
H39 H 0.52150 0.24980 0.43960
C64 C 0.5427(5) 0.1217(6) 0.4742(5)
H40 H 0.52220 0.10620 0.52910
C65 C 0.6728(3) 0.1149(4) -0.0106(4)
C66 C 0.6900(4) 0.0848(5) -0.0693(4)
H41 H 0.74330 0.06780 -0.09330
C67 C 0.6215(4) 0.0814(5) -0.0910(4)
H42 H 0.62350 0.06160 -0.13120
C68 C 0.5517(4) 0.1092(4) -0.0493(4)
C69 C 0.4702(4) 0.1121(5) -0.0566(4)
C70 C 0.4490(4) 0.0786(4) -0.1010(4)
H43 H 0.48680 0.04890 -0.13190
C71 C 0.3643(4) 0.0941(5) -0.0949(5)
H44 H 0.33920 0.07540 -0.12140
C72 C 0.3223(4) 0.1377(5) -0.0484(5)
H45 H 0.26500 0.15330 -0.03840
N1 N 0.6061(10) -0.2225(9) 0.3635(11)
C73 C 0.5933(9) -0.2697(9) 0.3433(9)
C74 C 0.5762(7) -0.3251(8) 0.3183(7)
C75 C 0.5755(8) -0.4073(10) 0.3690(9)
H46 H 0.58480 -0.42810 0.42290
C76 C 0.5606(9) -0.4606(10) 0.3389(13)
H47 H 0.55780 -0.51780 0.37220
C77 C 0.5501(9) -0.4261(15) 0.2586(15)
H48 H 0.54130 -0.46160 0.23720
C78 C 0.5517(8) -0.3489(13) 0.2122(10)
H49 H 0.54540 -0.32870 0.15750
C79 C 0.5621(7) -0.2970(9) 0.2406(9)
H50 H 0.55960 -0.23880 0.20640
N2 N 1.4385(12) -0.3482(10) 0.5131(10)
C80 C 1.3825(12) -0.3275(10) 0.4763(11)
C81 C 1.3205(10) -0.3040(8) 0.4261(9)
C82 C 1.2396(10) -0.2888(10) 0.4609(9)
H51 H 1.22570 -0.29760 0.51560
C83 C 1.1827(9) -0.2609(9) 0.4114(9)
H52 H 1.12710 -0.24650 0.43100
C84 C 1.2033(8) -0.2533(7) 0.3353(9)
H53 H 1.16170 -0.23490 0.30290
C85 C 1.2809(10) -0.2707(8) 0.3029(8)
H54 H 1.29340 -0.26550 0.24900
C86 C 1.3416(9) -0.2960(8) 0.3486(9)
H55 H 1.39670 -0.30770 0.32700
N3 N 1.2659(6) -0.7319(5) 0.2085(6)
C87 C 1.2145(6) -0.7232(6) 0.2576(6)
C88 C 1.1507(5) -0.7123(5) 0.3184(5)
C89 C 1.1442(6) -0.6545(6) 0.3518(6)
H56 H 1.18090 -0.61940 0.33280
C90 C 1.0844(7) -0.6483(7) 0.4125(6)
H57 H 1.08000 -0.60900 0.43590
C91 C 1.0310(6) -0.6978(7) 0.4398(6)
H58 H 0.98980 -0.69270 0.48200
C92 C 1.0363(6) -0.7547(6) 0.4069(6)
H59 H 0.99870 -0.78880 0.42610
C93 C 1.0963(6) -0.7626(6) 0.3458(6)
H60 H 1.10040 -0.80200 0.32280
N4 N 0.6554(6) 0.3719(7) 0.1892(7)
C94 C 0.6374(6) 0.4373(8) 0.1373(7)
C95 C 0.6155(6) 0.5174(6) 0.0740(6)
C96 C 0.5407(5) 0.5469(7) 0.0462(6)
H61 H 0.50230 0.51360 0.07060
C97 C 0.5227(6) 0.6232(8) -0.0160(7)
H62 H 0.47150 0.64330 -0.03490
C98 C 0.5782(8) 0.6721(7) -0.0521(7)
H63 H 0.56530 0.72560 -0.09570
C99 C 0.6520(8) 0.6430(8) -0.0247(7)
H64 H 0.69010 0.67660 -0.04950
C100 C 0.6710(6) 0.5680(7) 0.0364(7)
H65 H 0.72250 0.54860 0.05460
W1A W 1.019836(14) 0.092401(15) -0.095831(15)
W2A W 0.971950(14) -0.049439(15) -0.057951(15)
W3A W 1.109245(14) -0.062038(16) -0.011466(15)
S1A S 0.94286(9) 0.18687(10) -0.02353(9)
S2A S 0.89362(9) 0.09731(10) -0.13116(9)
S3A S 1.09134(9) -0.01776(10) -0.15013(9)
S4A S 1.14389(9) 0.07244(10) -0.04539(9)
P1A P 1.04453(10) 0.21421(11) -0.22594(10)
S5A S 0.95808(10) 0.35384(11) -0.36844(10)
S6A S 0.86670(15) 0.50270(17) -0.52138(13)
S7A S 1.06232(10) 0.38910(11) -0.25079(11)
S8A S 1.23802(16) 0.50460(18) -0.2400(2)
S9A S 1.17777(11) 0.20710(12) -0.36832(11)
S10A S 1.32385(15) 0.18261(16) -0.51191(14)
C1A C 0.9564(4) 0.2963(4) -0.2665(4)
C2A C 0.8862(4) 0.3277(4) -0.2272(4)
H1A H 0.87360 0.30450 -0.17090
C3A C 0.8343(4) 0.3982(4) -0.2785(4)
H2A H 0.78320 0.42790 -0.26010
C4A C 0.8636(4) 0.4204(4) -0.3574(4)
C5A C 0.8240(4) 0.4863(4) -0.4254(4)
C6A C 0.7500(5) 0.5442(5) -0.4253(5)
H3A H 0.71640 0.54720 -0.37810
C7A C 0.7293(6) 0.5986(6) -0.5023(5)
H4A H 0.68000 0.64220 -0.51250
C8A C 0.7851(6) 0.5832(6) -0.5593(5)
H5A H 0.78030 0.61340 -0.61460
C9A C 1.1046(4) 0.2803(4) -0.2281(4)
C10A C 1.1819(4) 0.2567(4) -0.2105(4)
H6A H 1.21520 0.19950 -0.19610
C11A C 1.2068(4) 0.3266(5) -0.2159(4)
H7A H 1.25920 0.32080 -0.20620
C12A C 1.1495(4) 0.4029(5) -0.2364(4)
C13A C 1.1513(4) 0.4894(5) -0.2490(4)
C14A C 1.0883(4) 0.5666(4) -0.2693(5)
H8A H 1.03530 0.57260 -0.27780
C15A C 1.1197(6) 0.6341(6) -0.2746(6)
H9A H 1.08780 0.69160 -0.28640
C16A C 1.1953(6) 0.6103(6) -0.2620(6)
H10A H 1.22340 0.64890 -0.26500
C17A C 1.0931(4) 0.1804(4) -0.3072(4)
C18A C 1.0687(4) 0.1282(5) -0.3287(4)
H11A H 1.02280 0.10630 -0.30210
C19A C 1.1178(5) 0.1103(5) -0.3936(4)
H12A H 1.10820 0.07560 -0.41550
C20A C 1.1803(4) 0.1478(4) -0.4217(4)
C21A C 1.2420(4) 0.1406(5) -0.4874(4)
C22A C 1.2451(4) 0.0968(5) -0.5366(4)
H13A H 1.20670 0.06810 -0.53270
C23A C 1.3154(6) 0.1036(6) -0.5925(5)
H14A H 1.32850 0.07970 -0.63190
C24A C 1.3616(5) 0.1449(6) -0.5865(5)
H15A H 1.41050 0.15280 -0.62010
P2A P 0.93975(9) -0.12185(10) -0.13269(10)
S11A S 0.77613(10) -0.11338(11) -0.17037(10)
S12A S 0.57503(11) 0.07775(14) -0.29967(12)
S13A S 0.9341(1) -0.29575(11) -0.12461(10)
S14A S 0.90675(17) -0.47326(15) -0.11748(16)
S15A S 1.0133(1) -0.09625(12) -0.30762(10)
S16A S 1.2504(2) -0.1404(3) -0.4376(2)
C25A C 0.8519(3) -0.0651(4) -0.1858(4)
C26A C 0.8302(4) 0.0197(4) -0.2346(4)
H16A H 0.86330 0.05790 -0.25000
C27A C 0.7535(4) 0.0447(4) -0.2599(4)
H17A H 0.73010 0.10140 -0.29450
C28A C 0.7165(4) -0.0193(4) -0.2303(4)
C29A C 0.6364(4) -0.0164(5) -0.2416(4)
C30A C 0.5983(4) -0.0809(5) -0.2117(4)
H18A H 0.62160 -0.13800 -0.17770
C31A C 0.5209(4) -0.0546(6) -0.2363(5)
H19A H 0.48670 -0.09170 -0.22080
C32A C 0.5014(4) 0.0287(6) -0.2840(5)
H20A H 0.45180 0.05730 -0.30660
C33A C 0.9236(4) -0.2278(4) -0.0768(4)
C34A C 0.8983(4) -0.2637(4) 0.0011(4)
H21A H 0.89000 -0.23670 0.03740
C35A C 0.8854(4) -0.3446(4) 0.0240(4)
H22A H 0.86700 -0.37750 0.07700
C36A C 0.9020(4) -0.3718(4) -0.0378(4)
C37A C 0.8994(4) -0.4548(4) -0.0339(4)
C38A C 0.8937(3) -0.5296(3) 0.0364(4)
H23A H 0.88920 -0.53410 0.08960
C39A C 0.8960(5) -0.5958(5) 0.0131(6)
H24A H 0.89260 -0.65150 0.05080
C40A C 0.9032(5) -0.5752(5) -0.0649(7)
H25A H 0.90590 -0.61410 -0.08810
C41A C 1.0219(4) -0.1387(4) -0.2083(4)
C42A C 1.1015(4) -0.1782(4) -0.1958(4)
H26A H 1.11860 -0.20580 -0.14410
C43A C 1.1547(4) -0.1746(4) -0.2643(4)
H27A H 1.21140 -0.19850 -0.26440
C44A C 1.1170(4) -0.1332(5) -0.3312(4)
C45A C 1.1500(4) -0.1125(5) -0.4142(5)
C46A C 1.1008(3) -0.0631(3) -0.4876(3)
H28A H 1.04420 -0.04000 -0.48980
C47A C 1.1690(7) -0.0626(8) -0.5537(6)
H29A H 1.15920 -0.03770 -0.60790
C48A C 1.2442(6) -0.0986(7) -0.5332(5)
H30A H 1.29060 -0.09980 -0.57160
P3A P 1.25763(9) -0.13638(10) -0.03117(10)
S17A S 1.32771(11) -0.30634(12) 0.09858(11)
S18A S 1.3350(3) -0.5737(2) 0.1879(2)
S19A S 1.35485(10) -0.18573(11) -0.17458(10)
S20A S 1.41573(13) -0.04994(15) -0.42917(12)
S21A S 1.42968(9) -0.13921(12) -0.01929(11)
S22A S 1.61505(11) -0.16139(16) 0.00961(14)
C49A C 1.2827(3) -0.2519(4) 0.0115(4)
C50A C 1.2625(4) -0.3076(4) -0.0077(5)
H31A H 1.23660 -0.29010 -0.05330
C51A C 1.2835(4) -0.3935(5) 0.0464(5)
H32A H 1.27380 -0.43970 0.04060
C52A C 1.3190(4) -0.4036(4) 0.1076(4)
C53A C 1.3522(5) -0.4830(5) 0.1752(5)
C54A C 1.4029(3) -0.4925(4) 0.2338(3)
H33A H 1.42090 -0.45030 0.23830
C55A C 1.4174(6) -0.5873(8) 0.2836(7)
H34A H 1.44890 -0.61410 0.32680
C56A C 1.3856(7) -0.6301(8) 0.2650(7)
H35A H 1.39090 -0.69000 0.29370
C57A C 1.2976(3) -0.1108(4) -0.1342(4)
C58A C 1.2840(4) -0.0297(4) -0.1940(4)
H36A H 1.25410 0.02080 -0.18440
C59A C 1.3179(4) -0.0285(5) -0.2699(4)
H37A H 1.31350 0.02260 -0.31670
C60A C 1.3578(4) -0.1078(4) -0.2702(4)
C61A C 1.3986(4) -0.1304(5) -0.3382(4)
C62A C 1.4247(4) -0.2105(5) -0.3437(4)
H38A H 1.42110 -0.26330 -0.30040
C63A C 1.4579(5) -0.2021(6) -0.4238(5)
H39A H 1.47850 -0.24980 -0.43960
C64A C 1.4573(5) -0.1217(6) -0.4742(5)
H40A H 1.47780 -0.10620 -0.52910
C65A C 1.3272(3) -0.1149(4) 0.0106(4)
C66A C 1.3100(4) -0.0848(5) 0.0693(4)
H41A H 1.25670 -0.06780 0.09330
C67A C 1.3785(4) -0.0814(5) 0.0910(4)
H42A H 1.37650 -0.06160 0.13120
C68A C 1.4483(4) -0.1092(4) 0.0493(4)
C69A C 1.5298(4) -0.1121(5) 0.0566(4)
C70A C 1.5510(4) -0.0786(4) 0.1010(4)
H43A H 1.51320 -0.04890 0.13190
C71A C 1.6357(4) -0.0941(5) 0.0949(5)
H44A H 1.66080 -0.07540 0.12140
C72A C 1.6777(4) -0.1377(5) 0.0484(5)
H45A H 1.73500 -0.15330 0.03840
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
W1 W2 2.684 1_555 1_555
W2 W3 2.680 1_555 1_555
W3 W1 2.675 1_555 1_555
S1 W1 2.466 1_555 1_555
S2 W1 2.439 1_555 1_555
S3 W1 2.439 1_555 1_555
S4 W1 2.453 1_555 1_555
P1 W1 2.529 1_555 1_555
S5 C1 1.733 1_555 1_555
S6 C5 1.709 1_555 1_555
S7 C9 1.729 1_555 1_555
S8 C13 1.699 1_555 1_555
S9 C17 1.715 1_555 1_555
S10 C21 1.721 1_555 1_555
C1 P1 1.802 1_555 1_555
C2 C1 1.358 1_555 1_555
H1 C2 0.950 1_555 1_555
C3 C2 1.402 1_555 1_555
H2 C3 0.950 1_555 1_555
C4 S5 1.722 1_555 1_555
C5 C4 1.446 1_555 1_555
C6 C5 1.371 1_555 1_555
H3 C6 0.949 1_555 1_555
C7 C6 1.403 1_555 1_555
H4 C7 0.950 1_555 1_555
C8 S6 1.700 1_555 1_555
H5 C8 0.949 1_555 1_555
C9 P1 1.813 1_555 1_555
C10 C9 1.366 1_555 1_555
H6 C10 0.950 1_555 1_555
C11 C10 1.412 1_555 1_555
H7 C11 0.950 1_555 1_555
C12 S7 1.736 1_555 1_555
C13 C12 1.468 1_555 1_555
C14 C13 1.420 1_555 1_555
H8 C14 0.951 1_555 1_555
C15 C14 1.443 1_555 1_555
H9 C15 0.949 1_555 1_555
C16 S8 1.684 1_555 1_555
H10 C16 0.951 1_555 1_555
C17 P1 1.798 1_555 1_555
C18 C17 1.375 1_555 1_555
H11 C18 0.950 1_555 1_555
C19 C18 1.404 1_555 1_555
H12 C19 0.950 1_555 1_555
C20 S9 1.727 1_555 1_555
C21 C20 1.452 1_555 1_555
C22 C21 1.426 1_555 1_555
H13 C22 0.949 1_555 1_555
C23 C22 1.418 1_555 1_555
H14 C23 0.951 1_555 1_555
C24 S10 1.706 1_555 1_555
H15 C24 0.949 1_555 1_555
P2 W2 2.528 1_555 1_555
S11 C25 1.726 1_555 1_555
S12 C29 1.723 1_555 1_555
S13 C33 1.736 1_555 1_555
S14 C37 1.701 1_555 1_555
S15 C41 1.704 1_555 1_555
S16 C45 1.676 1_555 1_555
C25 P2 1.806 1_555 1_555
C26 C25 1.366 1_555 1_555
H16 C26 0.950 1_555 1_555
C27 C26 1.410 1_555 1_555
H17 C27 0.950 1_555 1_555
C28 S11 1.722 1_555 1_555
C29 C28 1.461 1_555 1_555
C30 C29 1.366 1_555 1_555
H18 C30 0.950 1_555 1_555
C31 C30 1.412 1_555 1_555
H19 C31 0.949 1_555 1_555
C32 S12 1.700 1_555 1_555
H20 C32 0.951 1_555 1_555
C33 P2 1.805 1_555 1_555
C34 C33 1.344 1_555 1_555
H21 C34 0.951 1_555 1_555
C35 C34 1.399 1_555 1_555
H22 C35 0.950 1_555 1_555
C36 S13 1.722 1_555 1_555
C37 C36 1.467 1_555 1_555
C38 C37 1.426 1_555 1_555
H23 C38 0.950 1_555 1_555
C39 C38 1.412 1_555 1_555
H24 C39 0.951 1_555 1_555
C40 S14 1.668 1_555 1_555
H25 C40 0.950 1_555 1_555
C41 P2 1.811 1_555 1_555
C42 C41 1.374 1_555 1_555
H26 C42 0.951 1_555 1_555
C43 C42 1.384 1_555 1_555
H27 C43 0.949 1_555 1_555
C44 S15 1.743 1_555 1_555
C45 C44 1.449 1_555 1_555
C46 C45 1.565 1_555 1_555
H28 C46 0.950 1_555 1_555
C47 C46 1.502 1_555 1_555
H29 C47 0.950 1_555 1_555
C48 S16 1.632 1_555 1_555
H30 C48 0.951 1_555 1_555
P3 W3 2.531 1_555 1_555
S17 C49 1.728 1_555 1_555
S18 C53 1.652 1_555 1_555
S19 C57 1.728 1_555 1_555
S20 C61 1.727 1_555 1_555
S21 C65 1.724 1_555 1_555
S22 C69 1.721 1_555 1_555
C49 P3 1.797 1_555 1_555
C50 C49 1.361 1_555 1_555
H31 C50 0.949 1_555 1_555
C51 C50 1.407 1_555 1_555
H32 C51 0.949 1_555 1_555
C52 S17 1.725 1_555 1_555
C53 C52 1.489 1_555 1_555
C54 C53 1.501 1_555 1_555
H33 C54 0.950 1_555 1_555
C55 C54 1.505 1_555 1_555
H34 C55 0.949 1_555 1_555
C56 S18 1.635 1_555 1_555
H35 C56 0.950 1_555 1_555
C57 P3 1.795 1_555 1_555
C58 C57 1.382 1_555 1_555
H36 C58 0.950 1_555 1_555
C59 C58 1.396 1_555 1_555
H37 C59 0.950 1_555 1_555
C60 S19 1.732 1_555 1_555
C61 C60 1.452 1_555 1_555
C62 C61 1.391 1_555 1_555
H38 C62 0.951 1_555 1_555
C63 C62 1.433 1_555 1_555
H39 C63 0.951 1_555 1_555
C64 S20 1.703 1_555 1_555
H40 C64 0.951 1_555 1_555
C65 P3 1.819 1_555 1_555
C66 C65 1.353 1_555 1_555
H41 C66 0.950 1_555 1_555
C67 C66 1.393 1_555 1_555
H42 C67 0.950 1_555 1_555
C68 S21 1.721 1_555 1_555
C69 C68 1.460 1_555 1_555
C70 C69 1.385 1_555 1_555
H43 C70 0.951 1_555 1_555
C71 C70 1.413 1_555 1_555
H44 C71 0.950 1_555 1_555
C72 S22 1.702 1_555 1_555
H45 C72 0.950 1_555 1_555
N1 C73 1.161 1_555 1_555
C73 C74 1.398 1_555 1_555
C74 C75 1.363 1_555 1_555
C75 H46 0.949 1_555 1_555
C76 C75 1.412 1_555 1_555
H47 C76 0.950 1_555 1_555
C77 C76 1.392 1_555 1_555
H48 C77 0.949 1_555 1_555
C78 C77 1.279 1_555 1_555
H49 C78 0.950 1_555 1_555
C79 C74 1.377 1_555 1_555
H50 C79 0.949 1_555 1_555
N2 C80 1.208 1_555 1_555
C80 C81 1.454 1_555 1_555
C81 C82 1.408 1_555 1_555
C82 H51 0.948 1_555 1_555
C83 C82 1.357 1_555 1_555
H52 C83 0.950 1_555 1_555
C84 C83 1.340 1_555 1_555
H53 C84 0.949 1_555 1_555
C85 C84 1.348 1_555 1_555
H54 C85 0.949 1_555 1_555
C86 C81 1.364 1_555 1_555
H55 C86 0.949 1_555 1_555
N3 C87 1.148 1_555 1_555
C87 C88 1.423 1_555 1_555
C88 C89 1.383 1_555 1_555
C89 H56 0.951 1_555 1_555
C90 C89 1.366 1_555 1_555
H57 C90 0.950 1_555 1_555
C91 C90 1.363 1_555 1_555
H58 C91 0.949 1_555 1_555
C92 C91 1.367 1_555 1_555
H59 C92 0.950 1_555 1_555
C93 C88 1.388 1_555 1_555
H60 C93 0.948 1_555 1_555
N4 C94 1.155 1_555 1_555
C94 C95 1.412 1_555 1_555
C95 C96 1.389 1_555 1_555
C96 H61 0.951 1_555 1_555
C97 C96 1.355 1_555 1_555
H62 C97 0.950 1_555 1_555
C98 C97 1.384 1_555 1_555
H63 C98 0.951 1_555 1_555
C99 C98 1.370 1_555 1_555
H64 C99 0.950 1_555 1_555
C100 C95 1.405 1_555 1_555
H65 C100 0.950 1_555 1_555
W1A W2 2.670 1_555 1_555
W2A W1 2.670 1_555 1_555
W3A W1 2.679 1_555 1_555
S1A W2 2.459 1_555 1_555
S2A W3 2.458 1_555 1_555
S3A W1A 2.439 1_555 1_555
S4A W2 2.458 1_555 1_555
P1A W1A 2.529 1_555 1_555
S5A C1A 1.733 1_555 1_555
S6A C5A 1.709 1_555 1_555
S7A C9A 1.729 1_555 1_555
S8A C13A 1.699 1_555 1_555
S9A C17A 1.715 1_555 1_555
S10A C21A 1.721 1_555 1_555
C1A P1A 1.802 1_555 1_555
C2A C1A 1.358 1_555 1_555
H1A C2A 0.950 1_555 1_555
C3A C2A 1.402 1_555 1_555
H2A C3A 0.950 1_555 1_555
C4A S5A 1.722 1_555 1_555
C5A C4A 1.446 1_555 1_555
C6A C5A 1.371 1_555 1_555
H3A C6A 0.949 1_555 1_555
C7A C6A 1.403 1_555 1_555
H4A C7A 0.950 1_555 1_555
C8A S6A 1.700 1_555 1_555
H5A C8A 0.949 1_555 1_555
C9A P1A 1.813 1_555 1_555
C10A C9A 1.366 1_555 1_555
H6A C10A 0.950 1_555 1_555
C11A C10A 1.412 1_555 1_555
H7A C11A 0.950 1_555 1_555
C12A S7A 1.736 1_555 1_555
C13A C12A 1.468 1_555 1_555
C14A C13A 1.420 1_555 1_555
H8A C14A 0.951 1_555 1_555
C15A C14A 1.443 1_555 1_555
H9A C15A 0.949 1_555 1_555
C16A S8A 1.684 1_555 1_555
H10A C16A 0.951 1_555 1_555
C17A P1A 1.798 1_555 1_555
C18A C17A 1.375 1_555 1_555
H11A C18A 0.950 1_555 1_555
C19A C18A 1.404 1_555 1_555
H12A C19A 0.950 1_555 1_555
C20A S9A 1.727 1_555 1_555
C21A C20A 1.452 1_555 1_555
C22A C21A 1.426 1_555 1_555
H13A C22A 0.949 1_555 1_555
C23A C22A 1.418 1_555 1_555
H14A C23A 0.951 1_555 1_555
C24A S10A 1.706 1_555 1_555
H15A C24A 0.949 1_555 1_555
P2A W2A 2.528 1_555 1_555
S11A C25A 1.726 1_555 1_555
S12A C29A 1.723 1_555 1_555
S13A C33A 1.736 1_555 1_555
S14A C37A 1.701 1_555 1_555
S15A C41A 1.704 1_555 1_555
S16A C45A 1.676 1_555 1_555
C25A P2A 1.806 1_555 1_555
C26A C25A 1.366 1_555 1_555
H16A C26A 0.950 1_555 1_555
C27A C26A 1.410 1_555 1_555
H17A C27A 0.950 1_555 1_555
C28A S11A 1.722 1_555 1_555
C29A C28A 1.461 1_555 1_555
C30A C29A 1.366 1_555 1_555
H18A C30A 0.950 1_555 1_555
C31A C30A 1.412 1_555 1_555
H19A C31A 0.949 1_555 1_555
C32A S12A 1.700 1_555 1_555
H20A C32A 0.951 1_555 1_555
C33A P2A 1.805 1_555 1_555
C34A C33A 1.344 1_555 1_555
H21A C34A 0.951 1_555 1_555
C35A C34A 1.399 1_555 1_555
H22A C35A 0.950 1_555 1_555
C36A S13A 1.722 1_555 1_555
C37A C36A 1.467 1_555 1_555
C38A C37A 1.426 1_555 1_555
H23A C38A 0.950 1_555 1_555
C39A C38A 1.412 1_555 1_555
H24A C39A 0.951 1_555 1_555
C40A S14A 1.668 1_555 1_555
H25A C40A 0.950 1_555 1_555
C41A P2A 1.811 1_555 1_555
C42A C41A 1.374 1_555 1_555
H26A C42A 0.951 1_555 1_555
C43A C42A 1.384 1_555 1_555
H27A C43A 0.949 1_555 1_555
C44A S15A 1.743 1_555 1_555
C45A C44A 1.449 1_555 1_555
C46A C45A 1.565 1_555 1_555
H28A C46A 0.950 1_555 1_555
C47A C46A 1.502 1_555 1_555
H29A C47A 0.950 1_555 1_555
C48A S16A 1.632 1_555 1_555
H30A C48A 0.951 1_555 1_555
P3A W3A 2.531 1_555 1_555
S17A C49A 1.728 1_555 1_555
S18A C53A 1.652 1_555 1_555
S19A C57A 1.728 1_555 1_555
S20A C61A 1.727 1_555 1_555
S21A C65A 1.724 1_555 1_555
S22A C69A 1.721 1_555 1_555
C49A P3A 1.797 1_555 1_555
C50A C49A 1.361 1_555 1_555
H31A C50A 0.949 1_555 1_555
C51A C50A 1.407 1_555 1_555
H32A C51A 0.949 1_555 1_555
C52A S17A 1.725 1_555 1_555
C53A C52A 1.489 1_555 1_555
C54A C53A 1.501 1_555 1_555
H33A C54A 0.950 1_555 1_555
C55A C54A 1.505 1_555 1_555
H34A C55A 0.949 1_555 1_555
C56A S18A 1.635 1_555 1_555
H35A C56A 0.950 1_555 1_555
C57A P3A 1.795 1_555 1_555
C58A C57A 1.382 1_555 1_555
H36A C58A 0.950 1_555 1_555
C59A C58A 1.396 1_555 1_555
H37A C59A 0.950 1_555 1_555
C60A S19A 1.732 1_555 1_555
C61A C60A 1.452 1_555 1_555
C62A C61A 1.391 1_555 1_555
H38A C62A 0.951 1_555 1_555
C63A C62A 1.433 1_555 1_555
H39A C63A 0.951 1_555 1_555
C64A S20A 1.703 1_555 1_555
H40A C64A 0.951 1_555 1_555
C65A P3A 1.819 1_555 1_555
C66A C65A 1.353 1_555 1_555
H41A C66A 0.950 1_555 1_555
C67A C66A 1.393 1_555 1_555
H42A C67A 0.950 1_555 1_555
C68A S21A 1.721 1_555 1_555
C69A C68A 1.460 1_555 1_555
C70A C69A 1.385 1_555 1_555
H43A C70A 0.951 1_555 1_555
C71A C70A 1.413 1_555 1_555
H44A C71A 0.950 1_555 1_555
C72A S22A 1.702 1_555 1_555
H45A C72A 0.950 1_555 1_555
W2 S2 2.465 1_555 1_555
W2 S3 2.433 1_555 1_555
W2 W3A 2.672 1_555 1_555
W3 S3 2.436 1_555 1_555
W3 S4 2.451 1_555 1_555
W3 W1A 2.679 1_555 1_555
W3 W2A 2.672 1_555 1_555
W3 S1A 2.459 1_555 1_555
S1 W2A 2.459 1_555 1_555
S1 W3A 2.459 1_555 1_555
S2 W3A 2.458 1_555 1_555
S4 W2A 2.458 1_555 1_555
C3 C4 1.367 1_555 1_555
C7 C8 1.322 1_555 1_555
C11 C12 1.360 1_555 1_555
C15 C16 1.307 1_555 1_555
C19 C20 1.359 1_555 1_555
C23 C24 1.318 1_555 1_555
C27 C28 1.346 1_555 1_555
C31 C32 1.338 1_555 1_555
C35 C36 1.374 1_555 1_555
C39 C40 1.328 1_555 1_555
C43 C44 1.357 1_555 1_555
C47 C48 1.339 1_555 1_555
C51 C52 1.355 1_555 1_555
C55 C56 1.277 1_555 1_555
C59 C60 1.358 1_555 1_555
C63 C64 1.333 1_555 1_555
C67 C68 1.355 1_555 1_555
C71 C72 1.343 1_555 1_555
C78 C79 1.327 1_555 1_555
C85 C86 1.370 1_555 1_555
C92 C93 1.379 1_555 1_555
C99 C100 1.335 1_555 1_555
W1A W2A 2.684 1_555 1_555
W1A W3A 2.675 1_555 1_555
W1A S1A 2.466 1_555 1_555
W1A S2A 2.439 1_555 1_555
W1A S4A 2.453 1_555 1_555
W2A W3A 2.680 1_555 1_555
W2A S2A 2.465 1_555 1_555
W2A S3A 2.433 1_555 1_555
W3A S3A 2.436 1_555 1_555
W3A S4A 2.451 1_555 1_555
C3A C4A 1.367 1_555 1_555
C7A C8A 1.322 1_555 1_555
C11A C12A 1.360 1_555 1_555
C15A C16A 1.307 1_555 1_555
C19A C20A 1.359 1_555 1_555
C23A C24A 1.318 1_555 1_555
C27A C28A 1.346 1_555 1_555
C31A C32A 1.338 1_555 1_555
C35A C36A 1.374 1_555 1_555
C39A C40A 1.328 1_555 1_555
C43A C44A 1.357 1_555 1_555
C47A C48A 1.339 1_555 1_555
C51A C52A 1.355 1_555 1_555
C55A C56A 1.277 1_555 1_555
C59A C60A 1.358 1_555 1_555
C63A C64A 1.333 1_555 1_555
C67A C68A 1.355 1_555 1_555
C71A C72A 1.343 1_555 1_555
#END

data_CSD_CIF_YULHAP
_audit_creation_date 2010-08-16
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD YULHAP
_database_code_depnum_ccdc_archive 'CCDC 741226'
_chemical_formula_sum 'C28 H46 N2 Th1'
_chemical_formula_moiety
;
C28 H46 N2 Th1
;
_journal_coden_Cambridge 1220
_journal_volume 15
_journal_year 2009
_journal_page_first 12204
_journal_name_full 'Chem.-Eur.J. '
loop_
_publ_author_name
"W.J.Evans"
"J.R.Walensky"
"J.W.Ziller"
_chemical_name_systematic
;
(η⁵-pentamethylcyclopentadienyl)-(η⁵-(2,3,4,5-tetramethylcyclopentadieny
l)methyl)-(N,N'-diisopropylacetamidinato)-thorium
;
_cell_volume   1344.564
_exptl_crystal_colour 'yellow'
_exptl_crystal_density_diffrn 1.588
_exptl_crystal_description 'irregular'
_diffrn_ambient_temperature 153
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.0383
_refine_ls_wR_factor_gt 0.0383
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 21'
_symmetry_Int_Tables_number 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,1/2+y,-z
_cell_length_a 9.2480(11)
_cell_length_b 17.127(2)
_cell_length_c 9.5774(12)
_cell_angle_alpha 90
_cell_angle_beta 117.582(1)
_cell_angle_gamma 90
_cell_formula_units_Z 2
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
N 0.68
Th 2.08
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Th1 Th 0.15892(3) 0.62385(3) 0.80183(3)
N1 N 0.3151(13) 0.7271(6) 0.9981(12)
N2 N 0.3597(11) 0.7136(5) 0.7884(11)
C1 C -0.1435(15) 0.6611(8) 0.6841(15)
C2 C -0.0735(16) 0.7219(8) 0.6301(16)
C3 C -0.0523(16) 0.6884(8) 0.5011(15)
C4 C -0.1022(11) 0.6125(8) 0.4817(10)
C5 C -0.1542(15) 0.5964(7) 0.5941(15)
C6 C -0.0883(19) 0.6521(9) 0.8538(18)
H1 H -0.13300 0.60700 0.88590
H2 H -0.08230 0.70050 0.91290
C7 C -0.040(2) 0.8065(12) 0.687(2)
H3 H -0.14390 0.83310 0.65910
H4 H 0.01700 0.83330 0.63640
H5 H 0.02740 0.80750 0.80140
C8 C -0.018(2) 0.7350(12) 0.384(2)
H6 H -0.12120 0.75110 0.29490
H7 H 0.04310 0.70240 0.34490
H8 H 0.04670 0.78140 0.43580
C9 C -0.116(2) 0.5586(12) 0.363(2)
H9 H -0.16870 0.58430 0.25970
H10 H -0.18150 0.51370 0.36290
H11 H -0.00690 0.54080 0.38400
C10 C -0.2448(17) 0.5252(8) 0.6069(16)
H12 H -0.35640 0.54000 0.58270
H13 H -0.18840 0.50420 0.71420
H14 H -0.24830 0.48530 0.53200
C11 C 0.2430(13) 0.4868(6) 0.9960(12)
C12 C 0.3891(15) 0.5241(7) 1.0440(14)
C13 C 0.4320(15) 0.5175(7) 0.9216(14)
C14 C 0.3126(12) 0.4805(6) 0.7954(11)
C15 C 0.1899(12) 0.4583(6) 0.8386(12)
C16 C 0.1552(16) 0.4684(8) 1.0941(16)
H15 H 0.20260 0.42140 1.15720
H16 H 0.03900 0.45970 1.02380
H17 H 0.16780 0.51250 1.16420
C17 C 0.4998(15) 0.5563(7) 1.2110(14)
H18 H 0.59680 0.52320 1.26330
H19 H 0.43960 0.55640 1.27250
H20 H 0.53320 0.60970 1.20290
C18 C 0.5948(14) 0.5496(7) 0.9380(13)
H21 H 0.68530 0.51910 1.01730
H22 H 0.60670 0.60440 0.97070
H23 H 0.59600 0.54550 0.83650
C19 C 0.3147(14) 0.4550(7) 0.6456(14)
H24 H 0.33670 0.39880 0.65040
H25 H 0.40010 0.48350 0.63370
H26 H 0.20850 0.46610 0.55550
C20 C 0.0584(15) 0.3998(7) 0.7553(15)
H27 H 0.10410 0.34710 0.78170
H28 H 0.01140 0.40790 0.64130
H29 H -0.02690 0.40610 0.78800
C21 C 0.4083(18) 0.7437(9) 0.9328(17)
C22 C 0.5611(16) 0.7939(8) 1.0147(16)
H30 H 0.54000 0.84580 0.96620
H31 H 0.65120 0.76930 1.00410
H32 H 0.59050 0.79890 1.12660
C23 C 0.3412(15) 0.7575(7) 1.1458(15)
H33 H 0.46000 0.75260 1.22090
C24 C 0.2502(17) 0.7159(8) 1.2124(16)
H34 H 0.26780 0.65960 1.20980
H35 H 0.13360 0.72750 1.15060
H36 H 0.28780 0.73260 1.32170
C25 C 0.2958(17) 0.8449(8) 1.1321(17)
H37 H 0.36080 0.87390 1.09270
H38 H 0.31820 0.86500 1.23600
H39 H 0.17960 0.85120 1.05890
C26 C 0.4572(15) 0.7227(7) 0.7055(14)
H40 H 0.57320 0.71300 0.78490
C27 C 0.4136(15) 0.6600(7) 0.5779(14)
H41 H 0.36110 0.61580 0.60140
H42 H 0.51320 0.64210 0.57580
H43 H 0.33880 0.68210 0.47510
C28 C 0.4513(18) 0.8070(9) 0.6397(17)
H44 H 0.46640 0.84550 0.72110
H45 H 0.34540 0.81550 0.54740
H46 H 0.53850 0.81290 0.60940
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Th1 N1 2.497 1_555 1_555
N1 C21 1.309 1_555 1_555
N2 Th1 2.459 1_555 1_555
C1 Th1 2.565 1_555 1_555
C2 Th1 2.621 1_555 1_555
C3 Th1 2.850 1_555 1_555
C4 Th1 2.901 1_555 1_555
C5 Th1 2.689 1_555 1_555
C6 Th1 2.601 1_555 1_555
H1 C6 0.990 1_555 1_555
H2 C6 0.991 1_555 1_555
C7 C2 1.528 1_555 1_555
H3 C7 0.982 1_555 1_555
H4 C7 0.980 1_555 1_555
H5 C7 0.978 1_555 1_555
C8 C3 1.525 1_555 1_555
H6 C8 0.980 1_555 1_555
H7 C8 0.983 1_555 1_555
H8 C8 0.980 1_555 1_555
C9 C4 1.424 1_555 1_555
H9 C9 0.982 1_555 1_555
H10 C9 0.979 1_555 1_555
H11 C9 0.982 1_555 1_555
C10 C5 1.516 1_555 1_555
H12 C10 0.981 1_555 1_555
H13 C10 0.980 1_555 1_555
H14 C10 0.980 1_555 1_555
C11 Th1 2.869 1_555 1_555
C12 Th1 2.874 1_555 1_555
C13 Th1 2.886 1_555 1_555
C14 Th1 2.852 1_555 1_555
C15 Th1 2.855 1_555 1_555
C16 C11 1.532 1_555 1_555
H15 C16 0.980 1_555 1_555
H16 C16 0.980 1_555 1_555
H17 C16 0.981 1_555 1_555
C17 C12 1.547 1_555 1_555
H18 C17 0.980 1_555 1_555
H19 C17 0.980 1_555 1_555
H20 C17 0.980 1_555 1_555
C18 C13 1.541 1_555 1_555
H21 C18 0.981 1_555 1_555
H22 C18 0.979 1_555 1_555
H23 C18 0.980 1_555 1_555
C19 C14 1.508 1_555 1_555
H24 C19 0.980 1_555 1_555
H25 C19 0.979 1_555 1_555
H26 C19 0.980 1_555 1_555
C20 C15 1.490 1_555 1_555
H27 C20 0.979 1_555 1_555
H28 C20 0.980 1_555 1_555
H29 C20 0.980 1_555 1_555
C21 N2 1.343 1_555 1_555
C22 C21 1.525 1_555 1_555
H30 C22 0.980 1_555 1_555
H31 C22 0.980 1_555 1_555
H32 C22 0.980 1_555 1_555
C23 N1 1.419 1_555 1_555
H33 C23 1.000 1_555 1_555
C24 C23 1.456 1_555 1_555
H34 C24 0.980 1_555 1_555
H35 C24 0.981 1_555 1_555
H36 C24 0.981 1_555 1_555
C25 C23 1.544 1_555 1_555
H37 C25 0.980 1_555 1_555
H38 C25 0.980 1_555 1_555
H39 C25 0.980 1_555 1_555
C26 N2 1.460 1_555 1_555
H40 C26 1.001 1_555 1_555
C27 C26 1.534 1_555 1_555
H41 C27 0.980 1_555 1_555
H42 C27 0.980 1_555 1_555
H43 C27 0.980 1_555 1_555
C28 C26 1.566 1_555 1_555
H44 C28 0.980 1_555 1_555
H45 C28 0.980 1_555 1_555
H46 C28 0.981 1_555 1_555
C1 C2 1.443 1_555 1_555
C1 C5 1.379 1_555 1_555
C1 C6 1.469 1_555 1_555
C2 C3 1.455 1_555 1_555
C3 C4 1.363 1_555 1_555
C4 C5 1.395 1_555 1_555
C11 C12 1.367 1_555 1_555
C11 C15 1.437 1_555 1_555
C12 C13 1.405 1_555 1_555
C13 C14 1.359 1_555 1_555
C14 C15 1.428 1_555 1_555
#END

data_CSD_CIF_ZEFNUV
_audit_creation_date 2013-04-03
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD ZEFNUV
_database_code_depnum_ccdc_archive 'CCDC 886516'
_chemical_formula_sum 'C43 H53 N3 O12'
_chemical_formula_moiety
;
C43 H51 N3 O11,H2 O1
;
_journal_coden_Cambridge 1350
_journal_volume 14
_journal_year 2012
_journal_page_first 6404
_journal_name_full 'CrystEngComm '
loop_
_publ_author_name
"D.Braga"
"F.Grepioni"
"L.Chelazzi"
"M.Campana"
"D.Confortini"
"G.C.Viscomi"
_chemical_name_systematic
;
Rifamimin epsilon monohydrate
;
_cell_volume   4251.261
_exptl_special_details
;
broad spectrum locally acting antibiotic against Gram-positive and 
Gram-negative, aerobic and anaerobic organisms
powder data
;
_diffrn_ambient_temperature 295
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.0304
_refine_ls_wR_factor_gt 0.0304
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 21'
_symmetry_Int_Tables_number 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,1/2+y,-z
_cell_length_a 13.479(22)
_cell_length_b 20.635(34)
_cell_length_c 16.002(26)
_cell_angle_alpha 90
_cell_angle_beta 107.2207(15)
_cell_angle_gamma 90
_cell_formula_units_Z 4
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.21
N 0.68
O 0.62
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
O1 O 0.86560 0.35354 0.44185
N1 N 1.01930 0.02813 1.56342
N2 N 0.90274 0.14828 1.48641
N3 N 0.73913 0.15738 1.44545
O2 O 0.89499 -0.06196 1.61878
O3 O 0.71876 -0.09234 1.63974
O4 O 0.41826 0.04248 1.49944
O5 O 0.52932 0.17615 1.41229
O6 O 0.34985 0.09899 1.34355
O7 O 0.40978 -0.08203 1.21374
O8 O 0.55233 0.01853 1.05842
O9 O 0.45987 -0.04664 0.95724
O10 O 0.75124 -0.10597 1.07461
O11 O 0.94634 -0.11657 1.12105
O12 O 0.97019 -0.07083 1.48380
C1 C 0.85216 -0.00307 1.58212
C2 C 0.91539 0.04210 1.55818
C3 C 0.86702 0.09916 1.52029
C4 C 0.76205 0.11057 1.50052
C5 C 0.58923 0.07941 1.50920
C6 C 0.52966 0.03116 1.53513
C7 C 0.56855 -0.02764 1.57916
C8 C 0.67370 -0.04005 1.59124
C9 C 0.74104 0.00931 1.56618
C10 C 0.69784 0.07011 1.53023
C11 C 0.51627 0.12312 1.44394
C12 C 0.40213 0.09950 1.43867
C13 C 0.34157 0.15007 1.47869
C14 C 0.50995 -0.06722 1.62803
C15 C 1.04214 -0.03045 1.51841
C16 C 1.15073 -0.04450 1.53026
C17 C 1.18800 -0.04051 1.45440
C18 C 1.16194 0.01175 1.38397
C19 C 1.07749 0.01166 1.30710
C20 C 1.06824 -0.02769 1.21910
C21 C 0.94511 -0.05671 1.17412
C22 C 0.86256 -0.00909 1.11577
C23 C 0.75203 -0.03621 1.09600
C24 C 0.70330 -0.02486 1.16674
C25 C 0.58172 -0.02469 1.13170
C26 C 0.52940 -0.00075 1.20029
C27 C 0.41401 -0.02013 1.17790
C28 C 0.35121 0.02933 1.21551
C29 C 0.39623 0.06660 1.28358
C30 C 1.20925 -0.07844 1.61978
C31 C 1.10338 0.01617 1.15309
C32 C 0.88703 0.00996 1.03097
C33 C 0.74623 0.03641 1.21796
C34 C 0.59077 -0.02086 1.29358
C35 C 0.52051 -0.00573 0.97827
C36 C 0.56200 0.03197 0.91668
C37 C 0.30312 -0.09928 1.21337
C38 C 0.99888 0.16277 1.48895
C39 C 1.01528 0.21378 1.44526
C40 C 0.92996 0.25072 1.38665
C41 C 0.83957 0.23672 1.38973
C42 C 0.82264 0.18218 1.43595
C43 C 0.94748 0.29758 1.32080
H1 H 1.07763 0.05760 1.59739
H2 H 0.95178 -0.05357 1.67351
H3 H 0.68293 -0.13250 1.61241
H4 H 0.79778 -0.12975 1.12505
H5 H 0.98881 -0.15055 1.15927
H6 H 0.38818 0.16264 1.54474
H7 H 0.32638 0.19352 1.43827
H8 H 0.26823 0.12905 1.48077
H9 H 0.43587 -0.08240 1.58318
H10 H 0.55541 -0.10981 1.65600
H11 H 0.49620 -0.03807 1.68024
H12 H 1.24015 -0.07888 1.44685
H13 H 1.23062 0.01544 1.36166
H14 H 1.06705 0.06224 1.28700
H15 H 1.11966 -0.06953 1.23479
H16 H 0.91995 -0.06602 1.23170
H17 H 0.86692 0.03510 1.15390
H18 H 0.70461 -0.00945 1.03962
H19 H 0.72399 -0.06550 1.21200
H20 H 0.55626 -0.07435 1.11485
H21 H 0.53080 0.05197 1.19766
H22 H 0.37930 -0.02056 1.10719
H23 H 0.26775 0.03342 1.18495
H24 H 0.47940 0.07399 1.29637
H25 H 1.28990 -0.08697 1.62258
H26 H 1.20634 -0.04725 1.67391
H27 H 1.18374 0.03101 1.18234
H28 H 1.09687 -0.01095 1.09332
H29 H 1.05395 0.05893 1.13773
H30 H 0.88854 -0.03336 0.99251
H31 H 0.82743 0.04293 0.99320
H32 H 0.96243 0.03380 1.04721
H33 H 0.73022 0.07791 1.17394
H34 H 0.70934 0.04361 1.26929
H35 H 0.82979 0.03148 1.24723
H36 H 0.66858 -0.00030 1.31005
H37 H 0.55128 -0.00307 1.33937
H38 H 0.59601 -0.07349 1.29754
H39 H 0.64655 0.03081 0.93899
H40 H 0.53434 0.01072 0.85160
H41 H 0.53546 0.08197 0.91439
H42 H 0.25208 -0.09916 1.14637
H43 H 0.30339 -0.14734 1.24155
H44 H 0.27537 -0.06403 1.25192
H45 H 1.06358 0.13311 1.52649
H46 H 1.09488 0.22895 1.45300
H47 H 0.77425 0.26742 1.35607
H48 H 0.98036 0.27201 1.27566
H49 H 0.87379 0.31946 1.28453
H50 H 1.00102 0.33530 1.35439
N4 N 1.08809 0.23394 0.73441
N5 N 1.05005 0.08632 0.79066
N6 N 0.89583 0.05128 0.79050
O13 O 0.90386 0.29708 0.66999
O14 O 0.73448 0.31461 0.60222
O15 O 0.51969 0.16511 0.71063
O16 O 0.69759 0.04343 0.79254
O17 O 0.52949 0.15440 0.82720
O18 O 0.75188 0.25918 1.06282
O19 O 0.94765 0.18580 1.11654
O20 O 1.00648 0.26130 1.20913
O21 O 1.14870 0.29867 1.15894
O22 O 1.27993 0.32076 1.05673
O23 O 1.17937 0.15199 0.67940
C44 C 0.89610 0.23513 0.69370
C45 C 0.98744 0.19912 0.72299
C46 C 0.97593 0.13940 0.75390
C47 C 0.88243 0.11673 0.75424
C48 C 0.69413 0.13771 0.72488
C49 C 0.61045 0.18514 0.69522
C50 C 0.61474 0.23546 0.65760
C51 C 0.71040 0.25061 0.64236
C52 C 0.80084 0.20852 0.67538
C53 C 0.78861 0.15031 0.71208
C54 C 0.65949 0.08904 0.76200
C55 C 0.54260 0.10548 0.76088
C56 C 0.46257 0.05471 0.71786
C57 C 0.52484 0.28051 0.62738
C58 C 1.17368 0.21241 0.70286
C59 C 1.26627 0.26139 0.71957
C60 C 1.30470 0.29457 0.79414
C61 C 1.39232 0.27328 0.87237
C62 C 1.40239 0.28906 0.95570
C63 C 1.38567 0.24155 1.02209
C64 C 1.28368 0.25658 1.04279
C65 C 1.26402 0.22241 1.11204
C66 C 1.15665 0.23363 1.11978
C67 C 1.06516 0.22612 1.03264
C68 C 0.95358 0.23557 1.05134
C69 C 0.85352 0.22625 0.96413
C70 C 0.74753 0.21722 0.98961
C71 C 0.64832 0.23513 0.91817
C72 C 0.60271 0.20692 0.85449
C73 C 1.30939 0.26783 0.64234
C74 C 1.38435 0.17681 0.97180
C75 C 1.34503 0.23325 1.19708
C76 C 1.07024 0.16108 0.98487
C77 C 0.84368 0.28321 0.89776
C78 C 0.97429 0.20218 1.20050
C79 C 0.94397 0.17026 1.28093
C80 C 0.65806 0.29236 1.05262
C81 C 1.04737 -0.02037 0.84031
C82 C 0.99783 0.03520 0.80990
C83 C 1.15997 0.08280 0.80634
C84 C 1.20660 0.02902 0.83733
C85 C 1.15340 -0.02350 0.85616
C86 C 1.20996 -0.08323 0.89045
H51 H 1.09767 0.27666 0.76729
H52 H 0.93532 0.29834 0.62120
H53 H 0.72708 0.35152 0.63974
H54 H 1.16414 0.33311 1.12127
H55 H 1.28232 0.34463 1.00348
H56 H 0.46530 0.04592 0.65147
H57 H 0.47939 0.00987 0.75529
H58 H 0.38550 0.07185 0.71589
H59 H 0.50109 0.29669 0.68335
H60 H 0.54731 0.32225 0.59547
H61 H 0.46041 0.25551 0.58123
H62 H 1.26936 0.34137 0.79877
H63 H 1.45223 0.24259 0.86007
H64 H 1.42372 0.33867 0.97664
H65 H 1.44310 0.24192 1.08637
H66 H 1.22257 0.23987 0.98572
H67 H 1.26769 0.17152 1.09519
H68 H 1.14697 0.19475 1.16272
H69 H 1.07372 0.26432 0.98833
H70 H 0.94980 0.28500 1.07404
H71 H 0.86705 0.18204 0.93196
H72 H 0.74324 0.16570 1.00290
H73 H 0.61428 0.28140 0.92761
H74 H 0.62184 0.22677 0.79811
H75 H 1.24839 0.28480 0.58536
H76 H 1.37323 0.30245 0.65825
H77 H 1.33745 0.22086 0.62804
H78 H 1.45809 0.17077 0.95777
H79 H 1.37266 0.13649 1.01178
H80 H 1.32138 0.17789 0.91068
H81 H 1.34858 0.28461 1.21335
H82 H 1.32568 0.20563 1.24812
H83 H 1.42012 0.21744 1.19200
H84 H 1.06596 0.12073 1.02753
H85 H 1.00532 0.15843 0.92519
H86 H 1.14300 0.15856 0.96846
H87 H 0.91357 0.28552 0.87697
H88 H 0.77647 0.27511 0.84102
H89 H 0.83414 0.32869 0.92905
H90 H 0.97040 0.12014 1.28901
H91 H 0.98091 0.19726 1.34049
H92 H 0.86000 0.17169 1.26794
H93 H 0.59573 0.25750 1.04686
H94 H 0.66526 0.32324 1.10930
H95 H 0.64044 0.32207 0.99380
H96 H 1.00435 -0.06228 0.85224
H97 H 1.20333 0.12396 0.79272
H98 H 1.29016 0.02524 0.84880
H99 H 1.29381 -0.08546 0.90288
H100 H 1.16808 -0.12532 0.90347
H101? H 1.15325 0.05609 1.41804
H102? H 1.01141 -0.00427 1.32781
H103? H 1.17185 -0.12449 1.62456
H104? H 0.83867 0.02268 0.79965
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
N1 C2 1.408 1_555 1_555
N2 C3 1.307 1_555 1_555
N3 C4 1.282 1_555 1_555
O2 C1 1.398 1_555 1_555
O3 C8 1.362 1_555 1_555
O4 C6 1.459 1_555 1_555
O5 C11 1.240 1_555 1_555
O6 C12 1.476 1_555 1_555
O7 C27 1.408 1_555 1_555
O8 C25 1.433 1_555 1_555
O9 C35 1.154 1_555 1_555
O10 C23 1.479 1_555 1_555
O11 C21 1.502 1_555 1_555
O12 C15 1.274 1_555 1_555
C1 C2 1.391 1_555 1_555
C2 C3 1.395 1_555 1_555
C3 C4 1.376 1_555 1_555
C4 C10 1.384 1_555 1_555
C5 C6 1.416 1_555 1_555
C6 C7 1.423 1_555 1_555
C7 C8 1.396 1_555 1_555
C8 C9 1.496 1_555 1_555
C9 C1 1.465 1_555 1_555
C10 C5 1.415 1_555 1_555
C11 C5 1.504 1_555 1_555
C12 O4 1.501 1_555 1_555
C13 C12 1.573 1_555 1_555
C14 C7 1.506 1_555 1_555
C15 N1 1.485 1_555 1_555
C16 C15 1.448 1_555 1_555
C17 C16 1.447 1_555 1_555
C18 C17 1.524 1_555 1_555
C19 C18 1.407 1_555 1_555
C20 C19 1.598 1_555 1_555
C21 C20 1.710 1_555 1_555
C22 C21 1.569 1_555 1_555
C23 C22 1.534 1_555 1_555
C24 C23 1.486 1_555 1_555
C25 C24 1.567 1_555 1_555
C26 C25 1.551 1_555 1_555
C27 C26 1.542 1_555 1_555
C28 C27 1.556 1_555 1_555
C29 O6 1.454 1_555 1_555
C30 C16 1.580 1_555 1_555
C31 C20 1.567 1_555 1_555
C32 C22 1.539 1_555 1_555
C33 C24 1.525 1_555 1_555
C34 C26 1.534 1_555 1_555
C35 O8 1.324 1_555 1_555
C36 C35 1.488 1_555 1_555
C37 O7 1.479 1_555 1_555
C38 N2 1.319 1_555 1_555
C39 C38 1.318 1_555 1_555
C40 C39 1.464 1_555 1_555
C41 C40 1.267 1_555 1_555
C42 N2 1.338 1_555 1_555
C43 C40 1.499 1_555 1_555
H1 N1 1.015 1_555 1_555
H2 O2 0.993 1_555 1_555
H3 O3 0.993 1_555 1_555
H4 O10 0.993 1_555 1_555
H5 O11 0.993 1_555 1_555
H6 C13 1.089 1_555 1_555
H7 C13 1.089 1_555 1_555
H8 C13 1.089 1_555 1_555
H9 C14 1.089 1_555 1_555
H10 C14 1.089 1_555 1_555
H11 C14 1.089 1_555 1_555
H12 C17 1.089 1_555 1_555
H13 C18 1.089 1_555 1_555
H14 C19 1.089 1_555 1_555
H15 C20 1.089 1_555 1_555
H16 C21 1.089 1_555 1_555
H17 C22 1.089 1_555 1_555
H18 C23 1.089 1_555 1_555
H19 C24 1.089 1_555 1_555
H20 C25 1.089 1_555 1_555
H21 C26 1.089 1_555 1_555
H22 C27 1.089 1_555 1_555
H23 C28 1.089 1_555 1_555
H24 C29 1.089 1_555 1_555
H25 C30 1.089 1_555 1_555
H26 C30 1.089 1_555 1_555
H27 C31 1.089 1_555 1_555
H28 C31 1.089 1_555 1_555
H29 C31 1.089 1_555 1_555
H30 C32 1.089 1_555 1_555
H31 C32 1.089 1_555 1_555
H32 C32 1.089 1_555 1_555
H33 C33 1.089 1_555 1_555
H34 C33 1.089 1_555 1_555
H35 C33 1.089 1_555 1_555
H36 C34 1.089 1_555 1_555
H37 C34 1.089 1_555 1_555
H38 C34 1.089 1_555 1_555
H39 C36 1.089 1_555 1_555
H40 C36 1.089 1_555 1_555
H41 C36 1.089 1_555 1_555
H42 C37 1.089 1_555 1_555
H43 C37 1.089 1_555 1_555
H44 C37 1.089 1_555 1_555
H45 C38 1.089 1_555 1_555
H46 C39 1.089 1_555 1_555
H47 C41 1.089 1_555 1_555
H48 C43 1.089 1_555 1_555
H49 C43 1.089 1_555 1_555
H50 C43 1.089 1_555 1_555
N4 C45 1.498 1_555 1_555
N5 C46 1.482 1_555 1_555
N6 C47 1.460 1_555 1_555
O13 C44 1.346 1_555 1_555
O14 C51 1.544 1_555 1_555
O15 C49 1.381 1_555 1_555
O16 C54 1.113 1_555 1_555
O17 C55 1.512 1_555 1_555
O18 C70 1.444 1_555 1_555
O19 C68 1.483 1_555 1_555
O20 C78 1.288 1_555 1_555
O21 C66 1.498 1_555 1_555
O22 C64 1.346 1_555 1_555
O23 C58 1.311 1_555 1_555
C44 C45 1.395 1_555 1_555
C45 C46 1.354 1_555 1_555
C46 C47 1.346 1_555 1_555
C47 C53 1.425 1_555 1_555
C48 C49 1.462 1_555 1_555
C49 C50 1.210 1_555 1_555
C50 C51 1.416 1_555 1_555
C51 C52 1.462 1_555 1_555
C52 C44 1.347 1_555 1_555
C53 C48 1.373 1_555 1_555
C54 C48 1.320 1_555 1_555
C55 O15 1.452 1_555 1_555
C56 C55 1.515 1_555 1_555
C57 C50 1.490 1_555 1_555
C58 N4 1.459 1_555 1_555
C59 C58 1.566 1_555 1_555
C60 C59 1.340 1_555 1_555
C61 C60 1.510 1_555 1_555
C62 C61 1.340 1_555 1_555
C63 C62 1.511 1_555 1_555
C64 C63 1.538 1_555 1_555
C65 C64 1.403 1_555 1_555
C66 C65 1.507 1_555 1_555
C67 C66 1.572 1_555 1_555
C68 C67 1.630 1_555 1_555
C69 C68 1.640 1_555 1_555
C70 C69 1.608 1_555 1_555
C71 C70 1.525 1_555 1_555
C72 O17 1.444 1_555 1_555
C73 C59 1.519 1_555 1_555
C74 C63 1.557 1_555 1_555
C75 C65 1.488 1_555 1_555
C76 C67 1.556 1_555 1_555
C77 C69 1.563 1_555 1_555
C78 O19 1.328 1_555 1_555
C79 C78 1.603 1_555 1_555
C80 O18 1.404 1_555 1_555
C81 C82 1.344 1_555 1_555
C82 N5 1.353 1_555 1_555
C83 N5 1.429 1_555 1_555
C84 C83 1.299 1_555 1_555
C85 C81 1.377 1_555 1_555
C86 C85 1.468 1_555 1_555
H51 N4 1.015 1_555 1_555
H52 O13 0.993 1_555 1_555
H53 O14 0.993 1_555 1_555
H54 O21 0.993 1_555 1_555
H55 O22 0.993 1_555 1_555
H56 C56 1.089 1_555 1_555
H57 C56 1.089 1_555 1_555
H58 C56 1.089 1_555 1_555
H59 C57 1.089 1_555 1_555
H60 C57 1.089 1_555 1_555
H61 C57 1.089 1_555 1_555
H62 C60 1.089 1_555 1_555
H63 C61 1.089 1_555 1_555
H64 C62 1.089 1_555 1_555
H65 C63 1.089 1_555 1_555
H66 C64 1.089 1_555 1_555
H67 C65 1.089 1_555 1_555
H68 C66 1.089 1_555 1_555
H69 C67 1.089 1_555 1_555
H70 C68 1.089 1_555 1_555
H71 C69 1.089 1_555 1_555
H72 C70 1.089 1_555 1_555
H73 C71 1.089 1_555 1_555
H74 C72 1.089 1_555 1_555
H75 C73 1.089 1_555 1_555
H76 C73 1.089 1_555 1_555
H77 C73 1.089 1_555 1_555
H78 C74 1.089 1_555 1_555
H79 C74 1.089 1_555 1_555
H80 C74 1.089 1_555 1_555
H81 C75 1.089 1_555 1_555
H82 C75 1.089 1_555 1_555
H83 C75 1.089 1_555 1_555
H84 C76 1.089 1_555 1_555
H85 C76 1.089 1_555 1_555
H86 C76 1.089 1_555 1_555
H87 C77 1.089 1_555 1_555
H88 C77 1.089 1_555 1_555
H89 C77 1.089 1_555 1_555
H90 C79 1.089 1_555 1_555
H91 C79 1.089 1_555 1_555
H92 C79 1.089 1_555 1_555
H93 C80 1.089 1_555 1_555
H94 C80 1.089 1_555 1_555
H95 C80 1.089 1_555 1_555
H96 C81 1.089 1_555 1_555
H97 C83 1.089 1_555 1_555
H98 C84 1.089 1_555 1_555
H99 C86 1.089 1_555 1_555
H100 C86 1.089 1_555 1_555
N3 C42 1.286 1_555 1_555
C9 C10 1.430 1_555 1_555
C11 C12 1.592 1_555 1_555
C28 C29 1.325 1_555 1_555
C41 C42 1.402 1_555 1_555
N6 C82 1.358 1_555 1_555
C52 C53 1.368 1_555 1_555
C54 C55 1.607 1_555 1_555
C71 C72 1.177 1_555 1_555
C84 C85 1.381 1_555 1_555
#END

data_CSD_CIF_ZEYWUV
_audit_creation_date 1996-06-14
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD ZEYWUV
_chemical_formula_sum 'C34 H45 N2 Re1 S3'
_chemical_formula_moiety
;
C34 H45 N2 Re1 S3
;
_journal_coden_Cambridge 186
_journal_year 1995
_journal_page_first 3153
_journal_name_full 'J.Chem.Soc.,Dalton Trans. '
loop_
_publ_author_name
"J.R.Dilworth"
"Jin Hu"
"J.R.Miller"
"D.L.Hughes"
"J.A.Zubieta"
"Qin Cheng"
_chemical_name_systematic
;
bis(t-Butylisocyano)-tris(2,6-dimethylbenzenethiolato)-rhenium(iii)
;
_cell_volume   1743.842
_exptl_crystal_colour 'dark green'
_exptl_crystal_density_diffrn 1.455
_diffrn_ambient_temperature ?
_diffrn_special_details
;
The study was carried out at room temperature,in the range 283-303K

;
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.044
_refine_ls_wR_factor_gt 0.044
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 21'
_symmetry_Int_Tables_number 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,1/2+y,-z
_cell_length_a 10.624(2)
_cell_length_b 15.842(3)
_cell_length_c 10.823(2)
_cell_angle_alpha 90
_cell_angle_beta 106.798(8)
_cell_angle_gamma 90
_cell_formula_units_Z 2
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
N 0.68
Re 1.35
S 1.02
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Re1 Re 0.79618(2) 0.39600 0.48440(3)
S1 S 0.6773(2) 0.2977(2) 0.5411(3)
S2 S 0.8786(2) 0.3895(4) 0.3148(2)
S3 S 0.8517(3) 0.5186(2) 0.6090(3)
N1 N 1.032(1) 0.2869(9) 0.655(1)
N2 N 0.5494(9) 0.5051(8) 0.330(1)
C1 C 0.9453(9) 0.3326(8) 0.587(1)
C2 C 1.108(1) 0.236(2) 0.736(1)
C3 C 0.6358(6) 0.4697(6) 0.3805(9)
C4 C 1.117(3) 0.149(2) 0.664(3)
C5 C 1.050(3) 0.216(2) 0.855(3)
C6 C 1.249(3) 0.265(2) 0.788(3)
C7 C 0.426(1) 0.5490(8) 0.257(1)
C8 C 0.340(2) 0.481(1) 0.168(2)
C9 C 0.467(2) 0.621(2) 0.179(2)
C10 C 0.361(2) 0.588(1) 0.347(2)
C11 C 0.5016(9) 0.3057(7) 0.476(1)
C12 C 0.428(1) 0.359(1) 0.522(1)
C13 C 0.293(1) 0.359(1) 0.475(2)
C14 C 0.231(1) 0.303(2) 0.379(3)
C15 C 0.310(1) 0.240(1) 0.335(2)
C16 C 0.439(1) 0.2457(9) 0.373(1)
C17 C 0.784(1) 0.3515(8) 0.1705(9)
C18 C 0.6673(9) 0.395(2) 0.0943(9)
C19 C 0.598(2) 0.346(1) -0.022(1)
C20 C 0.649(3) 0.274(1) -0.058(2)
C21 C 0.768(2) 0.237(1) 0.022(2)
C22 C 0.836(1) 0.2763(9) 0.133(1)
C23 C 0.9941(9) 0.5025(7) 0.744(1)
C24 C 1.1289(9) 0.524(1) 0.736(1)
C25 C 1.231(1) 0.517(1) 0.835(2)
C26 C 1.217(2) 0.490(1) 0.957(2)
C27 C 1.093(1) 0.473(1) 0.969(1)
C28 C 0.980(1) 0.478(1) 0.860(1)
C29 C 0.490(2) 0.420(1) 0.629(1)
C30 C 0.515(2) 0.176(1) 0.333(2)
C31 C 0.612(1) 0.467(1) 0.125(2)
C32 C 0.968(2) 0.240(1) 0.215(3)
C33 C 1.138(1) 0.553(1) 0.604(1)
C34 C 0.850(2) 0.454(2) 0.879(2)
H1 H 0.24250 0.39750 0.50750
H2 H 0.13840 0.30470 0.34220
H3 H 0.26820 0.19480 0.27920
H4 H 0.51480 0.36500 -0.07320
H5 H 0.60450 0.24790 -0.13760
H6 H 0.79970 0.18580 -0.00310
H7 H 1.31580 0.52820 0.82720
H8 H 1.29190 0.48500 1.02940
H9 H 1.08320 0.45680 1.05000
H10 H 0.41740 0.45570 0.65130
H11 H 0.54320 0.38700 0.71020
H12 H 0.55330 0.46020 0.59890
H13 H 0.45220 0.14140 0.25870
H14 H 0.58960 0.20220 0.30010
H15 H 0.55580 0.13700 0.41100
H16 H 0.52910 0.48240 0.05050
H17 H 0.58590 0.45710 0.20940
H18 H 0.67990 0.51610 0.13930
H19 H 0.98820 0.18510 0.17190
H20 H 1.04160 0.28410 0.22010
H21 H 0.96220 0.22670 0.30710
H22 H 1.23510 0.56670 0.60970
H23 H 1.10340 0.50550 0.53650
H24 H 1.08080 0.60710 0.57550
H25 H 0.86320 0.43780 0.97450
H26 H 0.78630 0.50540 0.85450
H27 H 0.81110 0.40330 0.81940
H28 H 1.17780 0.10740 0.72790
H29 H 1.02310 0.12290 0.62950
H30 H 1.15440 0.16040 0.58670
H31 H 1.11210 0.17490 0.91900
H32 H 1.04240 0.27230 0.90260
H33 H 0.95700 0.18910 0.82060
H34 H 1.30290 0.21950 0.85180
H35 H 1.29010 0.27260 0.71240
H36 H 1.25220 0.32170 0.83650
H37 H 0.25230 0.50810 0.11400
H38 H 0.39030 0.45700 0.10620
H39 H 0.32030 0.43240 0.22420
H40 H 0.38320 0.65330 0.12560
H41 H 0.52940 0.66260 0.24160
H42 H 0.51460 0.59550 0.11590
H43 H 0.27560 0.61820 0.29490
H44 H 0.33830 0.54120 0.40460
H45 H 0.42460 0.63150 0.40530
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Re1 S1 2.201 1_555 1_555
S1 C11 1.799 1_555 1_555
S2 Re1 2.253 1_555 1_555
S3 Re1 2.341 1_555 1_555
N1 C1 1.234 1_555 1_555
N2 C3 1.080 1_555 1_555
C1 Re1 1.933 1_555 1_555
C2 N1 1.289 1_555 1_555
C3 Re1 2.103 1_555 1_555
C4 C2 1.600 1_555 1_555
C5 C2 1.612 1_555 1_555
C6 C2 1.511 1_555 1_555
C7 N2 1.493 1_555 1_555
C8 C7 1.554 1_555 1_555
C9 C7 1.554 1_555 1_555
C10 C7 1.482 1_555 1_555
C11 C12 1.341 1_555 1_555
C12 C13 1.376 1_555 1_555
C13 C14 1.380 1_555 1_555
C14 C15 1.469 1_555 1_555
C15 C16 1.315 1_555 1_555
C16 C11 1.470 1_555 1_555
C17 S2 1.704 1_555 1_555
C18 C17 1.450 1_555 1_555
C19 C18 1.481 1_555 1_555
C20 C19 1.367 1_555 1_555
C21 C20 1.435 1_555 1_555
C22 C17 1.421 1_555 1_555
C23 S3 1.792 1_555 1_555
C24 C23 1.499 1_555 1_555
C25 C24 1.290 1_555 1_555
C26 C25 1.436 1_555 1_555
C27 C26 1.387 1_555 1_555
C28 C23 1.363 1_555 1_555
C29 C12 1.506 1_555 1_555
C30 C16 1.504 1_555 1_555
C31 C18 1.367 1_555 1_555
C32 C22 1.538 1_555 1_555
C33 C24 1.530 1_555 1_555
C34 C28 1.503 1_555 1_555
H1 C13 0.945 1_555 1_555
H2 C14 0.949 1_555 1_555
H3 C15 0.959 1_555 1_555
H4 C19 0.947 1_555 1_555
H5 C20 0.949 1_555 1_555
H6 C21 0.948 1_555 1_555
H7 C25 0.946 1_555 1_555
H8 C26 0.945 1_555 1_555
H9 C27 0.948 1_555 1_555
H10 C29 1.040 1_555 1_555
H11 C29 1.038 1_555 1_555
H12 C29 1.044 1_555 1_555
H13 C30 1.040 1_555 1_555
H14 C30 1.044 1_555 1_555
H15 C30 1.035 1_555 1_555
H16 C31 1.037 1_555 1_555
H17 C31 1.040 1_555 1_555
H18 C31 1.042 1_555 1_555
H19 C32 1.038 1_555 1_555
H20 C32 1.038 1_555 1_555
H21 C32 1.038 1_555 1_555
H22 C33 1.038 1_555 1_555
H23 C33 1.039 1_555 1_555
H24 C33 1.044 1_555 1_555
H25 C34 1.034 1_555 1_555
H26 C34 1.043 1_555 1_555
H27 C34 1.038 1_555 1_555
H28 C4 1.035 1_555 1_555
H29 C4 1.044 1_555 1_555
H30 C4 1.040 1_555 1_555
H31 C5 1.037 1_555 1_555
H32 C5 1.045 1_555 1_555
H33 C5 1.041 1_555 1_555
H34 C6 1.047 1_555 1_555
H35 C6 1.040 1_555 1_555
H36 C6 1.036 1_555 1_555
H37 C8 1.039 1_555 1_555
H38 C8 1.041 1_555 1_555
H39 C8 1.039 1_555 1_555
H40 C9 1.045 1_555 1_555
H41 C9 1.036 1_555 1_555
H42 C9 1.042 1_555 1_555
H43 C10 1.036 1_555 1_555
H44 C10 1.041 1_555 1_555
H45 C10 1.041 1_555 1_555
C21 C22 1.361 1_555 1_555
C27 C28 1.421 1_555 1_555
#END

data_CSD_CIF_ZIGPOU
_audit_creation_date 1996-06-14
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD ZIGPOU
_chemical_formula_sum 'C76 H68 B3 N18 O1 Sm1'
_chemical_formula_moiety
;
C48 H38 B2 N18 Sm1 1+,C24 H20 B1 1-,C4 H10 O1
;
_journal_coden_Cambridge 182
_journal_year 1995
_journal_page_first 1881
_journal_name_full 'Chem.Commun. '
loop_
_publ_author_name
"A.J.Amoroso"
"J.C.Jeffery"
"P.L.Jones"
"J.A.McCleverty"
"L.Rees"
"A.L.Rheingold"
"Yimin Sun"
"J.Takats"
"S.Trofimenko"
"M.D.Ward"
"G.P.A.Yap"
_chemical_name_systematic
;
bis(Hydrogen tris(3-(2-pyridyl)-pyrazol-1-yl)borato)-samarium 
tetraphenylborate diethyl ether solvate
;
_cell_volume   6851.420
_exptl_crystal_colour 'colorless'
_exptl_crystal_density_diffrn 1.389
_diffrn_ambient_temperature ?
_diffrn_special_details
;
The study was carried out at room temperature,in the range 283-303K

;
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.0371
_refine_ls_wR_factor_gt 0.0371
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 21/c'
_symmetry_Int_Tables_number 14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,1/2+y,1/2-z
3 -x,-y,-z
4 x,-1/2-y,-1/2+z
_cell_length_a 12.254(2)
_cell_length_b 24.847(4)
_cell_length_c 22.718(4)
_cell_angle_alpha 90
_cell_angle_beta 97.90(1)
_cell_angle_gamma 90
_cell_formula_units_Z 4
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
B 0.83
N 0.68
O 0.68
Sm 1.90
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Sm1 Sm 0.50000 0.50000 1.00000
Sm2 Sm 0.50000 0.50000 0.50000
B1 B 0.3845(7) 0.5310(4) 0.8370(4)
B2 B 0.4584(7) 0.5817(4) 0.3544(4)
B3 B 0.1119(7) 0.2608(4) 0.6747(4)
N1 N 0.5573(4) 0.3864(2) 0.9859(3)
C1 C 0.5981(6) 0.3535(3) 1.0308(3)
C2 C 0.6148(6) 0.2995(4) 1.0239(4)
C3 C 0.5887(7) 0.2766(4) 0.9693(5)
C4 C 0.5467(7) 0.3092(4) 0.9224(4)
C5 C 0.5319(6) 0.3633(3) 0.9322(3)
N2 N 0.4666(4) 0.4505(2) 0.8952(2)
C6 C 0.4856(6) 0.3993(3) 0.8842(3)
C7 C 0.4548(7) 0.3877(4) 0.8243(4)
C8 C 0.4148(7) 0.4345(4) 0.7997(3)
N3 N 0.4206(5) 0.4726(2) 0.8422(3)
N4 N 0.6800(4) 0.5785(2) 1.0150(3)
C9 C 0.7477(6) 0.5879(3) 1.0652(4)
C10 C 0.8266(6) 0.6270(3) 1.0724(4)
C11 C 0.8405(7) 0.6582(4) 1.0242(5)
C12 C 0.7726(7) 0.6497(4) 0.9718(4)
C13 C 0.6929(6) 0.6103(3) 0.9687(3)
N5 N 0.5385(5) 0.5645(2) 0.9121(2)
C14 C 0.6181(6) 0.6013(3) 0.9139(3)
C15 C 0.6128(7) 0.6271(3) 0.8590(3)
C16 C 0.5271(7) 0.6046(3) 0.8249(3)
N6 N 0.4807(5) 0.5674(2) 0.8566(2)
N7 N 0.2985(5) 0.5240(2) 1.0546(3)
C17 C 0.2891(6) 0.5179(3) 1.1123(4)
C18 C 0.1943(7) 0.5257(4) 1.1360(4)
C19 C 0.1004(8) 0.5416(4) 1.0984(5)
C20 C 0.1078(7) 0.5484(4) 1.0393(4)
C21 C 0.2077(6) 0.5392(3) 1.0187(4)
N8 N 0.3131(5) 0.5324(2) 0.9356(3)
C22 C 0.2170(6) 0.5443(3) 0.9559(3)
C23 C 0.1378(7) 0.5597(3) 0.9088(4)
C24 C 0.1887(7) 0.5559(3) 0.8599(4)
N9 N 0.2935(5) 0.5404(2) 0.8761(3)
N10 N 0.3629(5) 0.5637(2) 0.5687(3)
C25 C 0.3465(6) 0.5529(3) 0.6244(3)
C26 C 0.2802(7) 0.5833(4) 0.6550(4)
C27 C 0.2266(8) 0.6266(4) 0.6278(4)
C28 C 0.2434(7) 0.6390(3) 0.5715(4)
C29 C 0.3116(6) 0.6059(3) 0.5420(3)
N11 N 0.3960(5) 0.5864(2) 0.4543(2)
C30 C 0.3282(5) 0.6176(3) 0.4814(3)
C31 C 0.2814(6) 0.6578(3) 0.4434(3)
C32 C 0.3256(6) 0.6500(3) 0.3928(3)
N12 N 0.3936(5) 0.6078(2) 0.3991(2)
N13 N 0.7433(5) 0.5108(2) 0.5291(3)
C33 C 0.8060(6) 0.4918(3) 0.5776(3)
C34 C 0.9131(7) 0.5042(3) 0.5941(4)
C35 C 0.9646(7) 0.5387(4) 0.5586(4)
C36 C 0.9028(7) 0.5577(3) 0.5068(4)
C37 C 0.7944(6) 0.5425(3) 0.4934(3)
N14 N 0.6180(5) 0.5554(2) 0.4315(2)
C38 C 0.7279(6) 0.5618(3) 0.4397(3)
C39 C 0.7609(7) 0.5892(3) 0.3915(3)
C40 C 0.6663(7) 0.6000(3) 0.3548(3)
N15 N 0.5804(5) 0.5802(2) 0.3788(2)
N16 N 0.4083(4) 0.3957(2) 0.4518(3)
C41 C 0.3988(6) 0.3513(3) 0.4839(3)
C42 C 0.3505(7) 0.3047(3) 0.4615(4)
C43 C 0.3102(8) 0.3029(4) 0.4017(4)
C44 C 0.3207(7) 0.3474(4) 0.3681(4)
C45 C 0.3690(6) 0.3934(3) 0.3938(3)
N17 N 0.4207(4) 0.4867(2) 0.3851(2)
C46 C 0.3787(6) 0.4414(3) 0.3597(3)
C47 C 0.3472(6) 0.4500(3) 0.2989(3)
C48 C 0.3745(6) 0.5021(3) 0.2892(3)
N18 N 0.4166(4) 0.5244(2) 0.3411(3)
C49 C 0.0828(6) 0.2128(4) 0.7193(4)
C50 C 0.0968(6) 0.1585(4) 0.7058(4)
C51 C 0.0765(8) 0.1160(5) 0.7427(7)
C52 C 0.0434(11) 0.1277(7) 0.7960(8)
C53 C 0.0337(9) 0.1801(6) 0.8145(6)
C54 C 0.0517(8) 0.2223(4) 0.7749(5)
C55 C 0.0764(6) 0.3196(3) 0.6994(3)
C56 C 0.1446(7) 0.3516(4) 0.7395(3)
C57 C 0.1132(8) 0.4009(4) 0.7599(3)
C58 C 0.0104(8) 0.4210(4) 0.7415(4)
C59 C -0.0604(7) 0.3913(4) 0.7018(4)
C60 C -0.0266(7) 0.3423(3) 0.6823(4)
C61 C 0.0448(6) 0.2526(3) 0.6071(3)
C62 C 0.0578(7) 0.2894(3) 0.5620(4)
C63 C 0.0002(8) 0.2858(4) 0.5051(4)
C64 C -0.0723(8) 0.2452(5) 0.4911(5)
C65 C -0.0892(7) 0.2089(4) 0.5336(6)
C66 C -0.0316(7) 0.2124(3) 0.5903(4)
C67 C 0.2452(6) 0.2587(3) 0.6764(3)
C68 C 0.3154(7) 0.2496(3) 0.7302(4)
C69 C 0.4274(8) 0.2489(3) 0.7349(4)
C70 C 0.4791(7) 0.2578(3) 0.6858(5)
C71 C 0.4166(8) 0.2662(3) 0.6321(5)
C72 C 0.3029(7) 0.2663(3) 0.6276(4)
C73 C 0.1455(28) 0.6719(12) 0.1549(13)
C74 C 0.2467(17) 0.6803(10) 0.1920(12)
O1 O 0.2473(19) 0.7401(9) 0.1972(12)
C75 C 0.2523(16) 0.7510(12) 0.2517(8)
C76 C 0.2348(15) 0.7968(9) 0.2933(11)
H1 H 0.3446(7) 0.5419(4) 0.7916(4)
H2 H 0.4522(7) 0.6014(4) 0.3126(4)
H3 H 0.6160(6) 0.3683(3) 1.0684(3)
H4 H 0.6437(6) 0.2786(4) 1.0563(4)
H5 H 0.5990(7) 0.2399(4) 0.9638(5)
H6 H 0.5286(7) 0.2948(4) 0.8845(4)
H7 H 0.4604(7) 0.3548(4) 0.8054(4)
H8 H 0.3876(7) 0.4396(4) 0.7598(3)
H9 H 0.7406(6) 0.5662(3) 1.0977(4)
H10 H 0.8697(6) 0.6323(3) 1.1089(4)
H11 H 0.8949(7) 0.6845(4) 1.0269(5)
H12 H 0.7802(7) 0.6704(4) 0.9385(4)
H13 H 0.6589(7) 0.6541(3) 0.8485(3)
H14 H 0.5034(7) 0.6133(3) 0.7854(3)
H15 H 0.3516(6) 0.5077(3) 1.1378(4)
H16 H 0.1922(7) 0.5205(4) 1.1764(4)
H17 H 0.0341(8) 0.5474(4) 1.1131(5)
H18 H 0.0465(7) 0.5591(4) 1.0132(4)
H19 H 0.0656(7) 0.5704(3) 0.9108(4)
H20 H 0.1563(7) 0.5629(3) 0.8212(4)
H21 H 0.3819(6) 0.5233(3) 0.6433(3)
H22 H 0.2718(7) 0.5746(4) 0.6939(4)
H23 H 0.1795(8) 0.6473(4) 0.6475(4)
H24 H 0.2099(7) 0.6692(3) 0.5527(4)
H25 H 0.2311(6) 0.6840(3) 0.4511(3)
H26 H 0.3108(6) 0.6709(3) 0.3587(3)
H27 H 0.7733(6) 0.4683(3) 0.6017(3)
H28 H 0.9517(7) 0.4899(3) 0.6287(4)
H29 H 1.0378(7) 0.5487(4) 0.5690(4)
H30 H 0.9345(7) 0.5806(3) 0.4815(4)
H31 H 0.8324(7) 0.5982(3) 0.3858(3)
H32 H 0.6617(7) 0.6183(3) 0.3188(3)
H33 H 0.4269(6) 0.3521(3) 0.5241(3)
H34 H 0.3449(7) 0.2750(3) 0.4858(4)
H35 H 0.2765(8) 0.2720(4) 0.3848(4)
H36 H 0.2953(7) 0.3468(4) 0.3276(4)
H37 H 0.3145(6) 0.4255(3) 0.2710(3)
H38 H 0.3654(6) 0.5194(3) 0.2525(3)
H39 H 0.1211(6) 0.1502(4) 0.6698(4)
H40 H 0.0854(8) 0.0806(5) 0.7312(7)
H41 H 0.0270(11) 0.0997(7) 0.8205(8)
H42 H 0.0157(9) 0.1876(6) 0.8521(6)
H43 H 0.0424(8) 0.2577(4) 0.7866(5)
H44 H 0.2150(7) 0.3391(4) 0.7532(3)
H45 H 0.1626(8) 0.4205(4) 0.7863(3)
H46 H -0.0112(8) 0.4540(4) 0.7555(4)
H47 H -0.1307(7) 0.4042(4) 0.6883(4)
H48 H -0.0765(7) 0.3231(3) 0.6557(4)
H49 H 0.1074(7) 0.3176(3) 0.5706(4)
H50 H 0.0114(8) 0.3114(4) 0.4766(4)
H51 H -0.1101(8) 0.2421(5) 0.4529(5)
H52 H -0.1400(7) 0.1813(4) 0.5245(6)
H53 H -0.0448(7) 0.1868(3) 0.6183(4)
H54 H 0.2832(7) 0.2436(3) 0.7644(4)
H55 H 0.4691(8) 0.2424(3) 0.7716(4)
H56 H 0.5556(7) 0.2582(3) 0.6892(5)
H57 H 0.4506(8) 0.2718(3) 0.5985(5)
H58 H 0.2625(7) 0.2717(3) 0.5904(4)
H59 H 0.1347(28) 0.6340(12) 0.1479(13)
H60 H 0.1469(28) 0.6900(12) 0.1177(13)
H61 H 0.0862(28) 0.6858(12) 0.1739(13)
H62 H 0.3087(17) 0.6674(10) 0.1736(12)
H63 H 0.2473(17) 0.6632(10) 0.2304(12)
H64 H 0.3268(16) 0.7399(12) 0.2668(8)
H65 H 0.2057(16) 0.7233(12) 0.2650(8)
H66 H 0.2499(15) 0.7846(9) 0.3336(11)
H67 H 0.1598(15) 0.8090(9) 0.2853(11)
H68 H 0.2834(15) 0.8260(9) 0.2872(11)
N1B N 0.4427(4) 0.6136(2) 1.0141(3)
C1B C 0.4019(6) 0.6465(3) 0.9692(3)
C2B C 0.3852(6) 0.7005(4) 0.9761(4)
C3B C 0.4113(7) 0.7234(4) 1.0307(5)
C4B C 0.4533(7) 0.6908(4) 1.0776(4)
C5B C 0.4681(6) 0.6367(3) 1.0678(3)
C6B C 0.5144(6) 0.6007(3) 1.1158(3)
N2B N 0.5334(4) 0.5495(2) 1.1048(2)
N4B N 0.3200(4) 0.4215(2) 0.9850(3)
C9B C 0.2523(6) 0.4121(3) 0.9348(4)
C10B C 0.1734(6) 0.3730(3) 0.9276(4)
C11B C 0.1595(7) 0.3418(4) 0.9758(5)
C12B C 0.2274(7) 0.3503(4) 1.0282(4)
C13B C 0.3071(6) 0.3897(3) 1.0313(3)
C14B C 0.3819(6) 0.3987(3) 1.0861(3)
N5B N 0.4615(5) 0.4355(2) 1.0879(2)
N7B N 0.7015(5) 0.4760(2) 0.9454(3)
C17B C 0.7109(6) 0.4821(3) 0.8877(4)
C18B C 0.8057(7) 0.4743(4) 0.8640(4)
C19B C 0.8996(8) 0.4584(4) 0.9016(5)
C20B C 0.8922(7) 0.4516(4) 0.9607(4)
C21B C 0.7923(6) 0.4608(3) 0.9813(4)
C22B C 0.7830(6) 0.4557(3) 1.0441(3)
N8B N 0.6869(5) 0.4676(2) 1.0644(3)
N9B N 0.7065(5) 0.4596(2) 1.1239(3)
B1B B 0.6155(7) 0.4690(4) 1.1630(4)
N3B N 0.5794(5) 0.5274(2) 1.1578(3)
C8B C 0.5852(7) 0.5655(4) 1.2003(3)
C7B C 0.5452(7) 0.6123(4) 1.1757(4)
H7B H 0.5396(7) 0.6452(4) 1.1946(4)
H8B H 0.6124(7) 0.5604(4) 1.2402(3)
N6B N 0.5193(5) 0.4326(2) 1.1434(2)
C16B C 0.4729(7) 0.3954(3) 1.1751(3)
C15B C 0.3872(7) 0.3729(3) 1.1410(3)
H13B H 0.3411(7) 0.3459(3) 1.1515(3)
H14B H 0.4966(7) 0.3867(3) 1.2146(3)
H1B H 0.6554(7) 0.4581(4) 1.2084(4)
C24B C 0.8113(7) 0.4441(3) 1.1401(4)
C23B C 0.8622(7) 0.4403(3) 1.0912(4)
H19B H 0.9344(7) 0.4296(3) 1.0892(4)
H20B H 0.8437(7) 0.4371(3) 1.1788(4)
H18B H 0.9535(7) 0.4409(4) 0.9868(4)
H17B H 0.9659(8) 0.4526(4) 0.8869(5)
H16B H 0.8078(7) 0.4795(4) 0.8236(4)
H15B H 0.6484(6) 0.4923(3) 0.8622(4)
H12B H 0.2198(7) 0.3296(4) 1.0615(4)
H11B H 0.1051(7) 0.3155(4) 0.9731(5)
H10B H 0.1303(6) 0.3677(3) 0.8911(4)
H9B H 0.2594(6) 0.4338(3) 0.9023(4)
H6B H 0.4714(7) 0.7052(4) 1.1155(4)
H5B H 0.4010(7) 0.7601(4) 1.0362(5)
H4B H 0.3563(6) 0.7214(4) 0.9437(4)
H3B H 0.3840(6) 0.6317(3) 0.9316(3)
N10B N 0.6371(5) 0.4363(2) 0.4313(3)
C25B C 0.6535(6) 0.4471(3) 0.3756(3)
C26B C 0.7198(7) 0.4167(4) 0.3450(4)
C27B C 0.7734(8) 0.3734(4) 0.3722(4)
C28B C 0.7566(7) 0.3610(3) 0.4285(4)
C29B C 0.6884(6) 0.3941(3) 0.4580(3)
C30B C 0.6718(5) 0.3824(3) 0.5186(3)
N11B N 0.6040(5) 0.4136(2) 0.5457(2)
N13B N 0.2567(5) 0.4892(2) 0.4709(3)
C33B C 0.1940(6) 0.5082(3) 0.4224(3)
C34B C 0.0869(7) 0.4958(3) 0.4059(4)
C35B C 0.0354(7) 0.4613(4) 0.4414(4)
C36B C 0.0972(7) 0.4423(3) 0.4932(4)
C37B C 0.2056(6) 0.4575(3) 0.5066(3)
C38B C 0.2721(6) 0.4382(3) 0.5603(3)
N14B N 0.3820(5) 0.4446(2) 0.5685(2)
N16B N 0.5917(4) 0.6043(2) 0.5482(3)
C41B C 0.6012(6) 0.6487(3) 0.5161(3)
C42B C 0.6495(7) 0.6953(3) 0.5385(4)
C43B C 0.6898(8) 0.6971(4) 0.5983(4)
C44B C 0.6793(7) 0.6526(4) 0.6319(4)
C45B C 0.6310(6) 0.6066(3) 0.6062(3)
C46B C 0.6213(6) 0.5586(3) 0.6403(3)
N17B N 0.5793(4) 0.5133(2) 0.6149(2)
N18B N 0.5834(4) 0.4756(2) 0.6589(3)
B2B B 0.5416(7) 0.4183(4) 0.6456(4)
N12B N 0.6064(5) 0.3922(2) 0.6009(2)
C32B C 0.6744(6) 0.3500(3) 0.6072(3)
C31B C 0.7186(6) 0.3422(3) 0.5566(3)
H25B H 0.7689(6) 0.3160(3) 0.5489(3)
H26B H 0.6892(6) 0.3291(3) 0.6413(3)
N15B N 0.4196(5) 0.4198(2) 0.6212(2)
C40B C 0.3337(7) 0.4000(3) 0.6452(3)
C39B C 0.2391(7) 0.4108(3) 0.6085(3)
H31B H 0.1676(7) 0.4018(3) 0.6142(3)
H32B H 0.3383(7) 0.3817(3) 0.6812(3)
H2B H 0.5478(7) 0.3986(4) 0.6874(4)
C48B C 0.6255(6) 0.4979(3) 0.7108(3)
C47B C 0.6528(6) 0.5500(3) 0.7011(3)
H37B H 0.6855(6) 0.5745(3) 0.7290(3)
H38B H 0.6346(6) 0.4806(3) 0.7475(3)
H36B H 0.7047(7) 0.6532(4) 0.6724(4)
H35B H 0.7235(8) 0.7280(4) 0.6152(4)
H34B H 0.6551(7) 0.7250(3) 0.5142(4)
H33B H 0.5731(6) 0.6479(3) 0.4759(3)
H30B H 0.0655(7) 0.4194(3) 0.5185(4)
H29B H -0.0378(7) 0.4513(4) 0.4310(4)
H28B H 0.0483(7) 0.5101(3) 0.3713(4)
H27B H 0.2267(6) 0.5317(3) 0.3983(3)
H24B H 0.7901(7) 0.3308(3) 0.4473(4)
H23B H 0.8205(8) 0.3527(4) 0.3525(4)
H22B H 0.7282(7) 0.4254(4) 0.3061(4)
H21B H 0.6181(6) 0.4767(3) 0.3567(3)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Sm1 N1 2.937 1_555 1_555
Sm2 N10 2.913 1_555 1_555
B1 N3 1.517 1_555 1_555
B2 N12 1.518 1_555 1_555
B3 C49 1.636 1_555 1_555
N1 C1 1.349 1_555 1_555
C1 C2 1.369 1_555 1_555
C2 C3 1.362 1_555 1_555
C3 C4 1.380 1_555 1_555
C4 C5 1.379 1_555 1_555
C5 N1 1.345 1_555 1_555
N2 Sm1 2.661 1_555 1_555
C6 C5 1.463 1_555 1_555
C7 C6 1.391 1_555 1_555
C8 C7 1.353 1_555 1_555
N3 N2 1.372 1_555 1_555
N4 Sm1 2.929 1_555 1_555
C9 N4 1.335 1_555 1_555
C10 C9 1.365 1_555 1_555
C11 C10 1.371 1_555 1_555
C12 C11 1.372 1_555 1_555
C13 N4 1.342 1_555 1_555
N5 Sm1 2.653 1_555 1_555
C14 C13 1.458 1_555 1_555
C15 C14 1.396 1_555 1_555
C16 C15 1.339 1_555 1_555
N6 B1 1.504 1_555 1_555
N7 Sm1 2.972 1_555 1_555
C17 N7 1.340 1_555 1_555
C18 C17 1.360 1_555 1_555
C19 C18 1.393 1_555 1_555
C20 C19 1.369 1_555 1_555
C21 N7 1.340 1_555 1_555
N8 Sm1 2.667 1_555 1_555
C22 C21 1.452 1_555 1_555
C23 C22 1.396 1_555 1_555
C24 C23 1.350 1_555 1_555
N9 B1 1.536 1_555 1_555
N10 C25 1.335 1_555 1_555
C25 C26 1.367 1_555 1_555
C26 C27 1.364 1_555 1_555
C27 C28 1.359 1_555 1_555
C28 C29 1.406 1_555 1_555
C29 N10 1.326 1_555 1_555
N11 Sm2 2.636 1_555 1_555
C30 C29 1.449 1_555 1_555
C31 C30 1.391 1_555 1_555
C32 C31 1.350 1_555 1_555
N12 N11 1.359 1_555 1_555
N13 Sm2 2.976 1_555 1_555
C33 N13 1.340 1_555 1_555
C34 C33 1.350 1_555 1_555
C35 C34 1.387 1_555 1_555
C36 C35 1.391 1_555 1_555
C37 N13 1.345 1_555 1_555
N14 Sm2 2.651 1_555 1_555
C38 C37 1.452 1_555 1_555
C39 C38 1.396 1_555 1_555
C40 C39 1.358 1_555 1_555
N15 B2 1.522 1_555 1_555
N16 Sm2 2.973 1_555 1_555
C41 N16 1.336 1_555 1_555
C42 C41 1.366 1_555 1_555
C43 C42 1.381 1_555 1_555
C44 C43 1.360 1_555 1_555
C45 N16 1.341 1_555 1_555
N17 Sm2 2.678 1_555 1_555
C46 C45 1.436 1_555 1_555
C47 C46 1.399 1_555 1_555
C48 C47 1.363 1_555 1_555
N18 B2 1.529 1_555 1_555
C49 C50 1.399 1_555 1_555
C50 C51 1.392 1_555 1_555
C51 C52 1.360 1_555 1_555
C52 C53 1.378 1_555 1_555
C53 C54 1.418 1_555 1_555
C54 C49 1.389 1_555 1_555
C55 B3 1.645 1_555 1_555
C56 C55 1.397 1_555 1_555
C57 C56 1.383 1_555 1_555
C58 C57 1.366 1_555 1_555
C59 C58 1.377 1_555 1_555
C60 C55 1.388 1_555 1_555
C61 B3 1.652 1_555 1_555
C62 C61 1.399 1_555 1_555
C63 C62 1.388 1_555 1_555
C64 C63 1.353 1_555 1_555
C65 C64 1.358 1_555 1_555
C66 C61 1.386 1_555 1_555
C67 B3 1.629 1_555 1_555
C68 C67 1.413 1_555 1_555
C69 C68 1.362 1_555 1_555
C70 C69 1.374 1_555 1_555
C71 C70 1.364 1_555 1_555
C72 C67 1.407 1_555 1_555
C73 C74 1.416 1_555 1_555
C74 O1 1.490 1_555 1_555
O1 C75 1.261 1_555 1_555
C75 C76 1.513 1_555 1_555
C76 H66 0.958 1_555 1_555
H1 B1 1.112 1_555 1_555
H2 B2 1.062 1_555 1_555
H3 C1 0.928 1_555 1_555
H4 C2 0.930 1_555 1_555
H5 C3 0.931 1_555 1_555
H6 C4 0.931 1_555 1_555
H7 C7 0.930 1_555 1_555
H8 C8 0.930 1_555 1_555
H9 C9 0.928 1_555 1_555
H10 C10 0.929 1_555 1_555
H11 C11 0.929 1_555 1_555
H12 C12 0.930 1_555 1_555
H13 C15 0.929 1_555 1_555
H14 C16 0.930 1_555 1_555
H15 C17 0.930 1_555 1_555
H16 C18 0.931 1_555 1_555
H17 C19 0.931 1_555 1_555
H18 C20 0.930 1_555 1_555
H19 C23 0.931 1_555 1_555
H20 C24 0.930 1_555 1_555
H21 C25 0.929 1_555 1_555
H22 C26 0.929 1_555 1_555
H23 C27 0.932 1_555 1_555
H24 C28 0.930 1_555 1_555
H25 C31 0.929 1_555 1_555
H26 C32 0.930 1_555 1_555
H27 C33 0.928 1_555 1_555
H28 C34 0.930 1_555 1_555
H29 C35 0.929 1_555 1_555
H30 C36 0.931 1_555 1_555
H31 C39 0.930 1_555 1_555
H32 C40 0.931 1_555 1_555
H33 C41 0.931 1_555 1_555
H34 C42 0.930 1_555 1_555
H35 C43 0.929 1_555 1_555
H36 C44 0.930 1_555 1_555
H37 C47 0.929 1_555 1_555
H38 C48 0.931 1_555 1_555
H39 C50 0.931 1_555 1_555
H40 C51 0.928 1_555 1_555
H41 C52 0.930 1_555 1_555
H42 C53 0.930 1_555 1_555
H43 C54 0.930 1_555 1_555
H44 C56 0.929 1_555 1_555
H45 C57 0.929 1_555 1_555
H46 C58 0.931 1_555 1_555
H47 C59 0.931 1_555 1_555
H48 C60 0.930 1_555 1_555
H49 C62 0.931 1_555 1_555
H50 C63 0.931 1_555 1_555
H51 C64 0.929 1_555 1_555
H52 C65 0.930 1_555 1_555
H53 C66 0.929 1_555 1_555
H54 C68 0.931 1_555 1_555
H55 C69 0.930 1_555 1_555
H56 C70 0.930 1_555 1_555
H57 C71 0.929 1_555 1_555
H58 C72 0.929 1_555 1_555
H59 C73 0.961 1_555 1_555
H60 C73 0.960 1_555 1_555
H61 C73 0.959 1_555 1_555
H62 C74 0.971 1_555 1_555
H63 C74 0.969 1_555 1_555
H64 C75 0.970 1_555 1_555
H65 C75 0.969 1_555 1_555
H67 C76 0.961 1_555 1_555
H68 C76 0.961 1_555 1_555
N1B Sm1 2.937 1_555 1_555
C1B N1B 1.349 1_555 1_555
C2B C1B 1.369 1_555 1_555
C3B C2B 1.362 1_555 1_555
C4B C3B 1.380 1_555 1_555
C5B N1B 1.345 1_555 1_555
C6B C5B 1.463 1_555 1_555
N2B Sm1 2.661 1_555 1_555
N4B Sm1 2.929 1_555 1_555
C9B N4B 1.335 1_555 1_555
C10B C9B 1.365 1_555 1_555
C11B C10B 1.371 1_555 1_555
C12B C11B 1.372 1_555 1_555
C13B N4B 1.342 1_555 1_555
C14B C13B 1.458 1_555 1_555
N5B Sm1 2.653 1_555 1_555
N7B Sm1 2.972 1_555 1_555
C17B N7B 1.340 1_555 1_555
C18B C17B 1.360 1_555 1_555
C19B C18B 1.393 1_555 1_555
C20B C19B 1.369 1_555 1_555
C21B N7B 1.340 1_555 1_555
C22B C21B 1.452 1_555 1_555
N8B Sm1 2.667 1_555 1_555
N9B N8B 1.355 1_555 1_555
B1B N9B 1.536 1_555 1_555
N3B N2B 1.372 1_555 1_555
C8B N3B 1.347 1_555 1_555
C7B C6B 1.391 1_555 1_555
H7B C7B 0.930 1_555 1_555
H8B C8B 0.930 1_555 1_555
N6B N5B 1.361 1_555 1_555
C16B N6B 1.345 1_555 1_555
C15B C14B 1.396 1_555 1_555
H13B C15B 0.929 1_555 1_555
H14B C16B 0.930 1_555 1_555
H1B B1B 1.112 1_555 1_555
C24B N9B 1.343 1_555 1_555
C23B C22B 1.396 1_555 1_555
H19B C23B 0.931 1_555 1_555
H20B C24B 0.930 1_555 1_555
H18B C20B 0.930 1_555 1_555
H17B C19B 0.931 1_555 1_555
H16B C18B 0.931 1_555 1_555
H15B C17B 0.930 1_555 1_555
H12B C12B 0.930 1_555 1_555
H11B C11B 0.929 1_555 1_555
H10B C10B 0.929 1_555 1_555
H9B C9B 0.928 1_555 1_555
H6B C4B 0.931 1_555 1_555
H5B C3B 0.931 1_555 1_555
H4B C2B 0.930 1_555 1_555
H3B C1B 0.928 1_555 1_555
N10B Sm2 2.913 1_555 1_555
C25B N10B 1.335 1_555 1_555
C26B C25B 1.367 1_555 1_555
C27B C26B 1.364 1_555 1_555
C28B C27B 1.359 1_555 1_555
C29B N10B 1.326 1_555 1_555
C30B C29B 1.449 1_555 1_555
N11B Sm2 2.636 1_555 1_555
N13B Sm2 2.976 1_555 1_555
C33B N13B 1.340 1_555 1_555
C34B C33B 1.350 1_555 1_555
C35B C34B 1.387 1_555 1_555
C36B C35B 1.391 1_555 1_555
C37B N13B 1.345 1_555 1_555
C38B C37B 1.452 1_555 1_555
N14B Sm2 2.651 1_555 1_555
N16B Sm2 2.973 1_555 1_555
C41B N16B 1.336 1_555 1_555
C42B C41B 1.366 1_555 1_555
C43B C42B 1.381 1_555 1_555
C44B C43B 1.360 1_555 1_555
C45B N16B 1.341 1_555 1_555
C46B C45B 1.436 1_555 1_555
N17B Sm2 2.678 1_555 1_555
N18B N17B 1.366 1_555 1_555
B2B N18B 1.529 1_555 1_555
N12B N11B 1.359 1_555 1_555
C32B N12B 1.335 1_555 1_555
C31B C30B 1.391 1_555 1_555
H25B C31B 0.929 1_555 1_555
H26B C32B 0.930 1_555 1_555
N15B N14B 1.369 1_555 1_555
C40B N15B 1.344 1_555 1_555
C39B C38B 1.396 1_555 1_555
H31B C39B 0.930 1_555 1_555
H32B C40B 0.931 1_555 1_555
H2B B2B 1.062 1_555 1_555
C48B N18B 1.340 1_555 1_555
C47B C46B 1.399 1_555 1_555
H37B C47B 0.929 1_555 1_555
H38B C48B 0.931 1_555 1_555
H36B C44B 0.930 1_555 1_555
H35B C43B 0.929 1_555 1_555
H34B C42B 0.930 1_555 1_555
H33B C41B 0.931 1_555 1_555
H30B C36B 0.931 1_555 1_555
H29B C35B 0.929 1_555 1_555
H28B C34B 0.930 1_555 1_555
H27B C33B 0.928 1_555 1_555
H24B C28B 0.930 1_555 1_555
H23B C27B 0.932 1_555 1_555
H22B C26B 0.929 1_555 1_555
H21B C25B 0.929 1_555 1_555
N2 C6 1.323 1_555 1_555
C8 N3 1.347 1_555 1_555
C12 C13 1.378 1_555 1_555
N5 C14 1.333 1_555 1_555
N5 N6 1.361 1_555 1_555
C16 N6 1.345 1_555 1_555
C20 C21 1.388 1_555 1_555
N8 C22 1.355 1_555 1_555
N8 N9 1.355 1_555 1_555
C24 N9 1.343 1_555 1_555
N11 C30 1.346 1_555 1_555
C32 N12 1.335 1_555 1_555
C36 C37 1.374 1_555 1_555
N14 C38 1.343 1_555 1_555
N14 N15 1.369 1_555 1_555
C40 N15 1.344 1_555 1_555
C44 C45 1.379 1_555 1_555
N17 C46 1.335 1_555 1_555
N17 N18 1.366 1_555 1_555
C48 N18 1.340 1_555 1_555
C59 C60 1.379 1_555 1_555
C65 C66 1.384 1_555 1_555
C71 C72 1.383 1_555 1_555
C4B C5B 1.379 1_555 1_555
C6B N2B 1.323 1_555 1_555
C12B C13B 1.378 1_555 1_555
C14B N5B 1.333 1_555 1_555
C20B C21B 1.388 1_555 1_555
C22B N8B 1.355 1_555 1_555
B1B N3B 1.517 1_555 1_555
B1B N6B 1.504 1_555 1_555
C8B C7B 1.353 1_555 1_555
C16B C15B 1.339 1_555 1_555
C24B C23B 1.350 1_555 1_555
C28B C29B 1.406 1_555 1_555
C30B N11B 1.346 1_555 1_555
C36B C37B 1.374 1_555 1_555
C38B N14B 1.343 1_555 1_555
C44B C45B 1.379 1_555 1_555
C46B N17B 1.335 1_555 1_555
B2B N12B 1.518 1_555 1_555
B2B N15B 1.522 1_555 1_555
C32B C31B 1.350 1_555 1_555
C40B C39B 1.358 1_555 1_555
C48B C47B 1.363 1_555 1_555
#END

data_CSD_CIF_ZIGPOU10
_audit_creation_date 1997-10-09
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD ZIGPOU10
_chemical_formula_sum 'C76 H68 B3 N18 O1 Sm1'
_chemical_formula_moiety
;
C48 H38 B2 N18 Sm1 1+,C24 H20 B1 1-,C4 H10 O1
;
_journal_coden_Cambridge 9
_journal_volume 36
_journal_year 1997
_journal_page_first 10
_journal_name_full 'Inorg.Chem. '
loop_
_publ_author_name
"P.L.Jones"
"A.J.Amoroso"
"J.C.Jeffery"
"J.A.McCleverty"
"E.Sillakis"
"L.H.Rees"
"M.D.Ward"
_chemical_name_systematic
;
bis(tris(3-(2-Pyridyl)pyrazolyl)hydroborato)-samarium(iii) tetraphenylborate 
diethyl ether solvate
;
_cell_volume   6851.420
_exptl_crystal_density_diffrn 1.389
_diffrn_ambient_temperature ?
_diffrn_special_details
;
The study was carried out at room temperature,in the range 283-303K

;
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.0371
_refine_ls_wR_factor_gt 0.0371
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 21/c'
_symmetry_Int_Tables_number 14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,1/2+y,1/2-z
3 -x,-y,-z
4 x,-1/2-y,-1/2+z
_cell_length_a 12.254(2)
_cell_length_b 24.847(4)
_cell_length_c 22.718(5)
_cell_angle_alpha 90
_cell_angle_beta 97.90(1)
_cell_angle_gamma 90
_cell_formula_units_Z 4
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
B 0.83
N 0.68
O 0.68
Sm 1.90
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Sm1 Sm 0.50000 0.50000 1.00000
Sm2 Sm 0.50000 0.50000 0.50000
B1 B 0.3845(7) 0.5310(4) 0.8370(4)
B2 B 0.4584(7) 0.5817(4) 0.3544(4)
B3 B 0.1119(7) 0.2608(4) 0.6747(4)
N1 N 0.5573(4) 0.3864(2) 0.9859(3)
C1 C 0.5981(6) 0.3535(3) 1.0308(3)
C2 C 0.6148(6) 0.2995(4) 1.0239(4)
C3 C 0.5887(7) 0.2766(4) 0.9693(5)
C4 C 0.5467(7) 0.3092(4) 0.9224(4)
C5 C 0.5319(6) 0.3633(3) 0.9322(3)
N2 N 0.4666(4) 0.4505(2) 0.8952(2)
C6 C 0.4856(6) 0.3993(3) 0.8842(3)
C7 C 0.4548(7) 0.3877(4) 0.8243(4)
C8 C 0.4148(7) 0.4345(4) 0.7997(3)
N3 N 0.4206(5) 0.4726(2) 0.8422(3)
N4 N 0.6800(4) 0.5785(2) 1.0150(3)
C9 C 0.7477(6) 0.5879(3) 1.0652(4)
C10 C 0.8266(6) 0.6270(3) 1.0724(4)
C11 C 0.8405(7) 0.6582(4) 1.0242(5)
C12 C 0.7726(7) 0.6497(4) 0.9718(4)
C13 C 0.6929(6) 0.6103(3) 0.9687(3)
N5 N 0.5385(5) 0.5645(2) 0.9121(2)
C14 C 0.6181(6) 0.6013(3) 0.9139(3)
C15 C 0.6128(7) 0.6271(3) 0.8590(3)
C16 C 0.5271(7) 0.6046(3) 0.8249(3)
N6 N 0.4807(5) 0.5674(2) 0.8566(2)
N7 N 0.2985(5) 0.5240(2) 1.0546(3)
C17 C 0.2891(6) 0.5179(3) 1.1123(4)
C18 C 0.1943(7) 0.5257(4) 1.1360(4)
C19 C 0.1004(8) 0.5416(4) 1.0984(5)
C20 C 0.1078(7) 0.5484(4) 1.0393(4)
C21 C 0.2077(6) 0.5392(3) 1.0187(4)
N8 N 0.3131(5) 0.5324(2) 0.9356(3)
C22 C 0.2170(6) 0.5443(3) 0.9559(3)
C23 C 0.1378(7) 0.5597(3) 0.9088(4)
C24 C 0.1887(7) 0.5559(3) 0.8599(4)
N9 N 0.2935(5) 0.5404(2) 0.8761(3)
N10 N 0.3629(5) 0.5637(2) 0.5687(3)
C25 C 0.3465(6) 0.5529(3) 0.6244(3)
C26 C 0.2802(7) 0.5833(4) 0.6550(4)
C27 C 0.2266(8) 0.6266(4) 0.6278(4)
C28 C 0.2434(7) 0.6390(3) 0.5715(4)
C29 C 0.3116(6) 0.6059(3) 0.5420(3)
N11 N 0.3960(5) 0.5864(2) 0.4543(2)
C30 C 0.3282(5) 0.6176(3) 0.4814(3)
C31 C 0.2814(6) 0.6578(3) 0.4434(3)
C32 C 0.3256(6) 0.6500(3) 0.3928(3)
N12 N 0.3936(5) 0.6078(2) 0.3991(2)
N13 N 0.7433(5) 0.5108(2) 0.5291(3)
C33 C 0.8060(6) 0.4918(3) 0.5776(3)
C34 C 0.9131(7) 0.5042(3) 0.5941(4)
C35 C 0.9646(7) 0.5387(4) 0.5586(4)
C36 C 0.9028(7) 0.5577(3) 0.5068(4)
C37 C 0.7944(6) 0.5425(3) 0.4934(3)
N14 N 0.6180(5) 0.5554(2) 0.4315(2)
C38 C 0.7279(6) 0.5618(3) 0.4397(3)
C39 C 0.7609(7) 0.5892(3) 0.3915(3)
C40 C 0.6663(7) 0.6000(3) 0.3548(3)
N15 N 0.5804(5) 0.5802(2) 0.3788(2)
N16 N 0.4083(4) 0.3957(2) 0.4518(3)
C41 C 0.3988(6) 0.3513(3) 0.4839(3)
C42 C 0.3505(7) 0.3047(3) 0.4615(4)
C43 C 0.3102(8) 0.3029(4) 0.4017(4)
C44 C 0.3207(7) 0.3474(4) 0.3681(4)
C45 C 0.3690(6) 0.3934(3) 0.3938(3)
N17 N 0.4207(4) 0.4867(2) 0.3851(2)
C46 C 0.3787(6) 0.4414(3) 0.3597(3)
C47 C 0.3472(6) 0.4500(3) 0.2989(3)
C48 C 0.3745(6) 0.5021(3) 0.2892(3)
N18 N 0.4166(4) 0.5244(2) 0.3411(3)
C49 C 0.0828(6) 0.2128(4) 0.7193(4)
C50 C 0.0968(6) 0.1585(4) 0.7058(4)
C51 C 0.0765(8) 0.1160(5) 0.7427(7)
C52 C 0.0434(11) 0.1277(7) 0.7960(8)
C53 C 0.0337(9) 0.1801(6) 0.8145(6)
C54 C 0.0517(8) 0.2223(4) 0.7749(5)
C55 C 0.0764(6) 0.3196(3) 0.6994(3)
C56 C 0.1446(7) 0.3516(4) 0.7395(3)
C57 C 0.1132(8) 0.4009(4) 0.7599(3)
C58 C 0.0104(8) 0.4210(4) 0.7415(4)
C59 C -0.0604(7) 0.3913(4) 0.7018(4)
C60 C -0.0266(7) 0.3423(3) 0.6823(4)
C61 C 0.0448(6) 0.2526(3) 0.6071(3)
C62 C 0.0578(7) 0.2894(3) 0.5620(4)
C63 C 0.0002(8) 0.2858(4) 0.5051(4)
C64 C -0.0723(8) 0.2452(5) 0.4911(5)
C65 C -0.0892(7) 0.2089(4) 0.5336(3)
C66 C -0.0316(7) 0.2124(3) 0.5903(4)
C67 C 0.2452(6) 0.2587(3) 0.6764(3)
C68 C 0.3154(7) 0.2496(3) 0.7302(4)
C69 C 0.4274(8) 0.2489(3) 0.7349(4)
C70 C 0.4791(7) 0.2578(3) 0.6858(5)
C71 C 0.4166(8) 0.2662(3) 0.6321(5)
C72 C 0.3029(7) 0.2663(3) 0.6276(4)
C73 C 0.1455(28) 0.6719(12) 0.1549(13)
C74 C 0.2467(17) 0.6803(10) 0.1920(12)
O1 O 0.2473(19) 0.7401(9) 0.1972(12)
C75 C 0.2523(16) 0.7510(12) 0.2517(8)
C76 C 0.2348(15) 0.7968(9) 0.2933(11)
H1 H 0.3446(7) 0.5409(4) 0.7916(4)
H2 H 0.4522(7) 0.6014(4) 0.3126(4)
H3 H 0.6160(6) 0.3683(3) 1.0684(3)
H4 H 0.6437(6) 0.2786(4) 1.0563(4)
H5 H 0.5990(7) 0.2399(4) 0.9638(5)
H6 H 0.5286(7) 0.2948(4) 0.8845(4)
H7 H 0.4604(7) 0.3548(4) 0.8054(4)
H8 H 0.3876(7) 0.4396(4) 0.7598(3)
H9 H 0.7406(6) 0.5662(3) 1.0977(4)
H10 H 0.8697(6) 0.6323(3) 1.1089(4)
H11 H 0.8649(7) 0.6845(4) 1.0269(5)
H12 H 0.7802(7) 0.6704(4) 0.9385(4)
H13 H 0.6589(7) 0.6541(3) 0.8485(3)
H14 H 0.5034(7) 0.6133(3) 0.7854(3)
H15 H 0.3516(6) 0.5077(3) 1.1378(4)
H16 H 0.1922(7) 0.5205(4) 1.1764(4)
H17 H 0.0341(8) 0.5474(4) 1.1131(5)
H18 H 0.0465(7) 0.5591(4) 1.0132(4)
H19 H 0.0656(7) 0.5704(3) 0.9108(4)
H20 H 0.1563(7) 0.5629(3) 0.8212(4)
H21 H 0.3819(6) 0.5233(3) 0.6433(3)
H22 H 0.2718(7) 0.5746(4) 0.6939(4)
H23 H 0.1795(8) 0.6473(4) 0.6475(4)
H24 H 0.2099(7) 0.6692(3) 0.5527(4)
H25 H 0.2311(6) 0.6840(3) 0.4511(3)
H26 H 0.3108(6) 0.6709(3) 0.3587(3)
H27 H 0.7733(6) 0.4683(3) 0.6017(3)
H28 H 0.9517(7) 0.4899(3) 0.6287(4)
H29 H 1.0378(7) 0.5487(4) 0.5690(4)
H30 H 0.9345(7) 0.5806(3) 0.4815(4)
H31 H 0.8324(7) 0.5982(3) 0.3858(3)
H32 H 0.6617(7) 0.6183(3) 0.3188(3)
H33 H 0.4269(6) 0.3521(3) 0.5241(3)
H34 H 0.3449(7) 0.2750(3) 0.4858(4)
H35 H 0.2765(8) 0.2720(4) 0.3848(4)
H36 H 0.2953(7) 0.3468(4) 0.3276(4)
H37 H 0.3145(6) 0.4255(3) 0.2710(3)
H38 H 0.3654(6) 0.5194(3) 0.2525(3)
H39 H 0.1211(6) 0.1502(4) 0.6698(4)
H40 H 0.0854(8) 0.0806(5) 0.7312(7)
H41 H 0.0270(11) 0.0997(7) 0.8205(8)
H42 H 0.0157(9) 0.1876(6) 0.8521(6)
H43 H 0.0424(8) 0.2577(4) 0.7866(5)
H44 H 0.2150(7) 0.3391(4) 0.7532(3)
H45 H 0.1626(8) 0.4205(4) 0.7863(3)
H46 H -0.0112(8) 0.4540(4) 0.7555(4)
H47 H -0.1307(7) 0.4042(4) 0.6883(4)
H48 H -0.0765(7) 0.3231(3) 0.6557(4)
H49 H 0.1074(7) 0.3176(3) 0.5706(4)
H50 H 0.0114(8) 0.3114(4) 0.4766(4)
H51 H -0.1101(8) 0.2421(5) 0.4529(5)
H52 H -0.1400(7) 0.1813(4) 0.5245(6)
H53 H -0.0448(7) 0.1868(3) 0.6183(4)
H54 H 0.2832(7) 0.2436(3) 0.7644(4)
H55 H 0.4691(8) 0.2424(3) 0.7716(4)
H56 H 0.5556(7) 0.2582(3) 0.6892(5)
H57 H 0.4506(8) 0.2718(3) 0.5985(5)
H58 H 0.2625(7) 0.2717(3) 0.5904(4)
H59 H 0.1347(28) 0.6340(12) 0.1479(13)
H60 H 0.1469(28) 0.6900(12) 0.1177(13)
H61 H 0.0862(28) 0.6858(12) 0.1739(13)
H62 H 0.3087(17) 0.6674(10) 0.1736(12)
H63 H 0.2473(17) 0.6632(10) 0.2304(12)
H64 H 0.3268(16) 0.7399(12) 0.2668(8)
H65 H 0.2057(16) 0.7233(12) 0.2650(8)
H66 H 0.2499(15) 0.7846(9) 0.3336(11)
H67 H 0.1598(15) 0.8090(9) 0.2853(11)
H68 H 0.2834(15) 0.8260(9) 0.2872(11)
N1B N 0.4427(4) 0.6136(2) 1.0141(3)
C1B C 0.4019(6) 0.6465(3) 0.9692(3)
C2B C 0.3852(6) 0.7005(4) 0.9761(4)
C3B C 0.4113(7) 0.7234(4) 1.0307(5)
C4B C 0.4533(7) 0.6908(4) 1.0776(4)
C5B C 0.4681(6) 0.6367(3) 1.0678(3)
C6B C 0.5144(6) 0.6007(3) 1.1158(3)
N2B N 0.5334(4) 0.5495(2) 1.1048(2)
N4B N 0.3200(4) 0.4215(2) 0.9850(3)
C9B C 0.2523(6) 0.4121(3) 0.9348(4)
C10B C 0.1734(6) 0.3730(3) 0.9276(4)
C11B C 0.1595(7) 0.3418(4) 0.9758(5)
C12B C 0.2274(7) 0.3503(4) 1.0282(4)
C13B C 0.3071(6) 0.3897(3) 1.0313(3)
C14B C 0.3819(6) 0.3987(3) 1.0861(3)
N5B N 0.4615(5) 0.4355(2) 1.0879(2)
N7B N 0.7015(5) 0.4760(2) 0.9454(3)
C17B C 0.7109(6) 0.4821(3) 0.8877(4)
C18B C 0.8057(7) 0.4743(4) 0.8640(4)
C19B C 0.8996(8) 0.4584(4) 0.9016(5)
C20B C 0.8922(7) 0.4516(4) 0.9607(4)
C21B C 0.7923(6) 0.4608(3) 0.9813(4)
C22B C 0.7830(6) 0.4557(3) 1.0441(3)
N8B N 0.6869(5) 0.4676(2) 1.0644(3)
N9B N 0.7065(5) 0.4596(2) 1.1239(3)
B1B B 0.6155(7) 0.4690(4) 1.1630(4)
N3B N 0.5794(5) 0.5274(2) 1.1578(3)
C8B C 0.5852(7) 0.5655(4) 1.2003(3)
C7B C 0.5452(7) 0.6123(4) 1.1757(4)
H7B H 0.5396(7) 0.6452(4) 1.1946(4)
H8B H 0.6124(7) 0.5604(4) 1.2402(3)
N6B N 0.5193(5) 0.4326(2) 1.1434(2)
C16B C 0.4729(7) 0.3954(3) 1.1751(3)
C15B C 0.3872(7) 0.3729(3) 1.1410(3)
H13B H 0.3411(7) 0.3459(3) 1.1515(3)
H14B H 0.4966(7) 0.3867(3) 1.2146(3)
H1B H 0.6554(7) 0.4591(4) 1.2084(4)
C24B C 0.8113(7) 0.4441(3) 1.1401(4)
C23B C 0.8622(7) 0.4403(3) 1.0912(4)
H19B H 0.9344(7) 0.4296(3) 1.0892(4)
H20B H 0.8437(7) 0.4371(3) 1.1788(4)
H18B H 0.9535(7) 0.4409(4) 0.9868(4)
H17B H 0.9659(8) 0.4526(4) 0.8869(5)
H16B H 0.8078(7) 0.4795(4) 0.8236(4)
H15B H 0.6484(6) 0.4923(3) 0.8622(4)
H12B H 0.2198(7) 0.3296(4) 1.0615(4)
H11B H 0.1351(7) 0.3155(4) 0.9731(5)
H10B H 0.1303(6) 0.3677(3) 0.8911(4)
H9B H 0.2594(6) 0.4338(3) 0.9023(4)
H6B H 0.4714(7) 0.7052(4) 1.1155(4)
H5B H 0.4010(7) 0.7601(4) 1.0362(5)
H4B H 0.3563(6) 0.7214(4) 0.9437(4)
H3B H 0.3840(6) 0.6317(3) 0.9316(3)
N10B N 0.6371(5) 0.4363(2) 0.4313(3)
C25B C 0.6535(6) 0.4471(3) 0.3756(3)
C26B C 0.7198(7) 0.4167(4) 0.3450(4)
C27B C 0.7734(8) 0.3734(4) 0.3722(4)
C28B C 0.7566(7) 0.3610(3) 0.4285(4)
C29B C 0.6884(6) 0.3941(3) 0.4580(3)
C30B C 0.6718(5) 0.3824(3) 0.5186(3)
N11B N 0.6040(5) 0.4136(2) 0.5457(2)
N13B N 0.2567(5) 0.4892(2) 0.4709(3)
C33B C 0.1940(6) 0.5082(3) 0.4224(3)
C34B C 0.0869(7) 0.4958(3) 0.4059(4)
C35B C 0.0354(7) 0.4613(4) 0.4414(4)
C36B C 0.0972(7) 0.4423(3) 0.4932(4)
C37B C 0.2056(6) 0.4575(3) 0.5066(3)
C38B C 0.2721(6) 0.4382(3) 0.5603(3)
N14B N 0.3820(5) 0.4446(2) 0.5685(2)
N16B N 0.5917(4) 0.6043(2) 0.5482(3)
C41B C 0.6012(6) 0.6487(3) 0.5161(3)
C42B C 0.6495(7) 0.6953(3) 0.5385(4)
C43B C 0.6898(8) 0.6971(4) 0.5983(4)
C44B C 0.6793(7) 0.6526(4) 0.6319(4)
C45B C 0.6310(6) 0.6066(3) 0.6062(3)
C46B C 0.6213(6) 0.5586(3) 0.6403(3)
N17B N 0.5793(4) 0.5133(2) 0.6149(2)
N18B N 0.5834(4) 0.4756(2) 0.6589(3)
B2B B 0.5416(7) 0.4183(4) 0.6456(4)
N12B N 0.6064(5) 0.3922(2) 0.6009(2)
C32B C 0.6744(6) 0.3500(3) 0.6072(3)
C31B C 0.7186(6) 0.3422(3) 0.5566(3)
H25B H 0.7689(6) 0.3160(3) 0.5489(3)
H26B H 0.6892(6) 0.3291(3) 0.6413(3)
N15B N 0.4196(5) 0.4198(2) 0.6212(2)
C40B C 0.3337(7) 0.4000(3) 0.6452(3)
C39B C 0.2391(7) 0.4108(3) 0.6085(3)
H31B H 0.1676(7) 0.4018(3) 0.6142(3)
H32B H 0.3383(7) 0.3817(3) 0.6812(3)
H2B H 0.5478(7) 0.3986(4) 0.6874(4)
C48B C 0.6255(6) 0.4979(3) 0.7108(3)
C47B C 0.6528(6) 0.5500(3) 0.7011(3)
H37B H 0.6855(6) 0.5745(3) 0.7290(3)
H38B H 0.6346(6) 0.4806(3) 0.7475(3)
H36B H 0.7047(7) 0.6532(4) 0.6724(4)
H35B H 0.7235(8) 0.7280(4) 0.6152(4)
H34B H 0.6551(7) 0.7250(3) 0.5142(4)
H33B H 0.5731(6) 0.6479(3) 0.4759(3)
H30B H 0.0655(7) 0.4194(3) 0.5185(4)
H29B H -0.0378(7) 0.4513(4) 0.4310(4)
H28B H 0.0483(7) 0.5101(3) 0.3713(4)
H27B H 0.2267(6) 0.5317(3) 0.3983(3)
H24B H 0.7901(7) 0.3308(3) 0.4473(4)
H23B H 0.8205(8) 0.3527(4) 0.3525(4)
H22B H 0.7282(7) 0.4254(4) 0.3061(4)
H21B H 0.6181(6) 0.4767(3) 0.3567(3)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Sm1 N1 2.937 1_555 1_555
Sm2 N10 2.913 1_555 1_555
B1 N3 1.517 1_555 1_555
B2 N12 1.518 1_555 1_555
B3 C49 1.636 1_555 1_555
N1 C1 1.349 1_555 1_555
C1 C2 1.369 1_555 1_555
C2 C3 1.362 1_555 1_555
C3 C4 1.380 1_555 1_555
C4 C5 1.379 1_555 1_555
C5 N1 1.345 1_555 1_555
N2 Sm1 2.661 1_555 1_555
C6 C5 1.463 1_555 1_555
C7 C6 1.391 1_555 1_555
C8 C7 1.353 1_555 1_555
N3 N2 1.372 1_555 1_555
N4 Sm1 2.929 1_555 1_555
C9 N4 1.335 1_555 1_555
C10 C9 1.365 1_555 1_555
C11 C10 1.371 1_555 1_555
C12 C11 1.372 1_555 1_555
C13 N4 1.342 1_555 1_555
N5 Sm1 2.653 1_555 1_555
C14 C13 1.458 1_555 1_555
C15 C14 1.396 1_555 1_555
C16 C15 1.339 1_555 1_555
N6 B1 1.504 1_555 1_555
N7 Sm1 2.972 1_555 1_555
C17 N7 1.340 1_555 1_555
C18 C17 1.360 1_555 1_555
C19 C18 1.393 1_555 1_555
C20 C19 1.369 1_555 1_555
C21 N7 1.340 1_555 1_555
N8 Sm1 2.667 1_555 1_555
C22 C21 1.452 1_555 1_555
C23 C22 1.396 1_555 1_555
C24 C23 1.350 1_555 1_555
N9 B1 1.536 1_555 1_555
N10 C25 1.335 1_555 1_555
C25 C26 1.367 1_555 1_555
C26 C27 1.364 1_555 1_555
C27 C28 1.359 1_555 1_555
C28 C29 1.406 1_555 1_555
C29 N10 1.326 1_555 1_555
N11 Sm2 2.636 1_555 1_555
C30 C29 1.449 1_555 1_555
C31 C30 1.391 1_555 1_555
C32 C31 1.350 1_555 1_555
N12 N11 1.359 1_555 1_555
N13 Sm2 2.976 1_555 1_555
C33 N13 1.340 1_555 1_555
C34 C33 1.350 1_555 1_555
C35 C34 1.387 1_555 1_555
C36 C35 1.391 1_555 1_555
C37 N13 1.345 1_555 1_555
N14 Sm2 2.651 1_555 1_555
C38 C37 1.452 1_555 1_555
C39 C38 1.396 1_555 1_555
C40 C39 1.358 1_555 1_555
N15 B2 1.522 1_555 1_555
N16 Sm2 2.973 1_555 1_555
C41 N16 1.336 1_555 1_555
C42 C41 1.366 1_555 1_555
C43 C42 1.381 1_555 1_555
C44 C43 1.360 1_555 1_555
C45 N16 1.341 1_555 1_555
N17 Sm2 2.678 1_555 1_555
C46 C45 1.436 1_555 1_555
C47 C46 1.399 1_555 1_555
C48 C47 1.363 1_555 1_555
N18 B2 1.529 1_555 1_555
C49 C50 1.399 1_555 1_555
C50 C51 1.392 1_555 1_555
C51 C52 1.360 1_555 1_555
C52 C53 1.378 1_555 1_555
C53 C54 1.418 1_555 1_555
C54 C49 1.389 1_555 1_555
C55 B3 1.645 1_555 1_555
C56 C55 1.397 1_555 1_555
C57 C56 1.383 1_555 1_555
C58 C57 1.366 1_555 1_555
C59 C58 1.377 1_555 1_555
C60 C55 1.388 1_555 1_555
C61 B3 1.652 1_555 1_555
C62 C61 1.399 1_555 1_555
C63 C62 1.388 1_555 1_555
C64 C63 1.353 1_555 1_555
C65 C64 1.358 1_555 1_555
C66 C61 1.386 1_555 1_555
C67 B3 1.629 1_555 1_555
C68 C67 1.413 1_555 1_555
C69 C68 1.362 1_555 1_555
C70 C69 1.374 1_555 1_555
C71 C70 1.364 1_555 1_555
C72 C67 1.407 1_555 1_555
C73 C74 1.416 1_555 1_555
C74 O1 1.490 1_555 1_555
O1 C75 1.261 1_555 1_555
C75 C76 1.513 1_555 1_555
C76 H66 0.958 1_555 1_555
H1 B1 1.107 1_555 1_555
H2 B2 1.062 1_555 1_555
H3 C1 0.928 1_555 1_555
H4 C2 0.930 1_555 1_555
H5 C3 0.931 1_555 1_555
H6 C4 0.931 1_555 1_555
H7 C7 0.930 1_555 1_555
H8 C8 0.930 1_555 1_555
H9 C9 0.928 1_555 1_555
H10 C10 0.929 1_555 1_555
H11 C11 0.718 1_555 1_555
H12 C12 0.930 1_555 1_555
H13 C15 0.929 1_555 1_555
H14 C16 0.930 1_555 1_555
H15 C17 0.930 1_555 1_555
H16 C18 0.931 1_555 1_555
H17 C19 0.931 1_555 1_555
H18 C20 0.930 1_555 1_555
H19 C23 0.931 1_555 1_555
H20 C24 0.930 1_555 1_555
H21 C25 0.929 1_555 1_555
H22 C26 0.929 1_555 1_555
H23 C27 0.932 1_555 1_555
H24 C28 0.930 1_555 1_555
H25 C31 0.929 1_555 1_555
H26 C32 0.930 1_555 1_555
H27 C33 0.928 1_555 1_555
H28 C34 0.930 1_555 1_555
H29 C35 0.929 1_555 1_555
H30 C36 0.931 1_555 1_555
H31 C39 0.930 1_555 1_555
H32 C40 0.931 1_555 1_555
H33 C41 0.931 1_555 1_555
H34 C42 0.930 1_555 1_555
H35 C43 0.929 1_555 1_555
H36 C44 0.930 1_555 1_555
H37 C47 0.929 1_555 1_555
H38 C48 0.931 1_555 1_555
H39 C50 0.931 1_555 1_555
H40 C51 0.928 1_555 1_555
H41 C52 0.930 1_555 1_555
H42 C53 0.930 1_555 1_555
H43 C54 0.930 1_555 1_555
H44 C56 0.929 1_555 1_555
H45 C57 0.929 1_555 1_555
H46 C58 0.931 1_555 1_555
H47 C59 0.931 1_555 1_555
H48 C60 0.930 1_555 1_555
H49 C62 0.931 1_555 1_555
H50 C63 0.931 1_555 1_555
H51 C64 0.929 1_555 1_555
H52 C65 0.930 1_555 1_555
H53 C66 0.929 1_555 1_555
H54 C68 0.931 1_555 1_555
H55 C69 0.930 1_555 1_555
H56 C70 0.930 1_555 1_555
H57 C71 0.929 1_555 1_555
H58 C72 0.929 1_555 1_555
H59 C73 0.961 1_555 1_555
H60 C73 0.960 1_555 1_555
H61 C73 0.959 1_555 1_555
H62 C74 0.971 1_555 1_555
H63 C74 0.969 1_555 1_555
H64 C75 0.970 1_555 1_555
H65 C75 0.969 1_555 1_555
H67 C76 0.961 1_555 1_555
H68 C76 0.961 1_555 1_555
N1B Sm1 2.937 1_555 1_555
C1B N1B 1.349 1_555 1_555
C2B C1B 1.369 1_555 1_555
C3B C2B 1.362 1_555 1_555
C4B C3B 1.380 1_555 1_555
C5B N1B 1.345 1_555 1_555
C6B C5B 1.463 1_555 1_555
N2B Sm1 2.661 1_555 1_555
N4B Sm1 2.929 1_555 1_555
C9B N4B 1.335 1_555 1_555
C10B C9B 1.365 1_555 1_555
C11B C10B 1.371 1_555 1_555
C12B C11B 1.372 1_555 1_555
C13B N4B 1.342 1_555 1_555
C14B C13B 1.458 1_555 1_555
N5B Sm1 2.653 1_555 1_555
N7B Sm1 2.972 1_555 1_555
C17B N7B 1.340 1_555 1_555
C18B C17B 1.360 1_555 1_555
C19B C18B 1.393 1_555 1_555
C20B C19B 1.369 1_555 1_555
C21B N7B 1.340 1_555 1_555
C22B C21B 1.452 1_555 1_555
N8B Sm1 2.667 1_555 1_555
N9B N8B 1.355 1_555 1_555
B1B N9B 1.536 1_555 1_555
N3B N2B 1.372 1_555 1_555
C8B N3B 1.347 1_555 1_555
C7B C6B 1.391 1_555 1_555
H7B C7B 0.930 1_555 1_555
H8B C8B 0.930 1_555 1_555
N6B N5B 1.361 1_555 1_555
C16B N6B 1.345 1_555 1_555
C15B C14B 1.396 1_555 1_555
H13B C15B 0.929 1_555 1_555
H14B C16B 0.930 1_555 1_555
H1B B1B 1.107 1_555 1_555
C24B N9B 1.343 1_555 1_555
C23B C22B 1.396 1_555 1_555
H19B C23B 0.931 1_555 1_555
H20B C24B 0.930 1_555 1_555
H18B C20B 0.930 1_555 1_555
H17B C19B 0.931 1_555 1_555
H16B C18B 0.931 1_555 1_555
H15B C17B 0.930 1_555 1_555
H12B C12B 0.930 1_555 1_555
H11B C11B 0.718 1_555 1_555
H10B C10B 0.929 1_555 1_555
H9B C9B 0.928 1_555 1_555
H6B C4B 0.931 1_555 1_555
H5B C3B 0.931 1_555 1_555
H4B C2B 0.930 1_555 1_555
H3B C1B 0.928 1_555 1_555
N10B Sm2 2.913 1_555 1_555
C25B N10B 1.335 1_555 1_555
C26B C25B 1.367 1_555 1_555
C27B C26B 1.364 1_555 1_555
C28B C27B 1.359 1_555 1_555
C29B N10B 1.326 1_555 1_555
C30B C29B 1.449 1_555 1_555
N11B Sm2 2.636 1_555 1_555
N13B Sm2 2.976 1_555 1_555
C33B N13B 1.340 1_555 1_555
C34B C33B 1.350 1_555 1_555
C35B C34B 1.387 1_555 1_555
C36B C35B 1.391 1_555 1_555
C37B N13B 1.345 1_555 1_555
C38B C37B 1.452 1_555 1_555
N14B Sm2 2.651 1_555 1_555
N16B Sm2 2.973 1_555 1_555
C41B N16B 1.336 1_555 1_555
C42B C41B 1.366 1_555 1_555
C43B C42B 1.381 1_555 1_555
C44B C43B 1.360 1_555 1_555
C45B N16B 1.341 1_555 1_555
C46B C45B 1.436 1_555 1_555
N17B Sm2 2.678 1_555 1_555
N18B N17B 1.366 1_555 1_555
B2B N18B 1.529 1_555 1_555
N12B N11B 1.359 1_555 1_555
C32B N12B 1.335 1_555 1_555
C31B C30B 1.391 1_555 1_555
H25B C31B 0.929 1_555 1_555
H26B C32B 0.930 1_555 1_555
N15B N14B 1.369 1_555 1_555
C40B N15B 1.344 1_555 1_555
C39B C38B 1.396 1_555 1_555
H31B C39B 0.930 1_555 1_555
H32B C40B 0.931 1_555 1_555
H2B B2B 1.062 1_555 1_555
C48B N18B 1.340 1_555 1_555
C47B C46B 1.399 1_555 1_555
H37B C47B 0.929 1_555 1_555
H38B C48B 0.931 1_555 1_555
H36B C44B 0.930 1_555 1_555
H35B C43B 0.929 1_555 1_555
H34B C42B 0.930 1_555 1_555
H33B C41B 0.931 1_555 1_555
H30B C36B 0.931 1_555 1_555
H29B C35B 0.929 1_555 1_555
H28B C34B 0.930 1_555 1_555
H27B C33B 0.928 1_555 1_555
H24B C28B 0.930 1_555 1_555
H23B C27B 0.932 1_555 1_555
H22B C26B 0.929 1_555 1_555
H21B C25B 0.929 1_555 1_555
N2 C6 1.323 1_555 1_555
C8 N3 1.347 1_555 1_555
C12 C13 1.378 1_555 1_555
N5 C14 1.333 1_555 1_555
N5 N6 1.361 1_555 1_555
C16 N6 1.345 1_555 1_555
C20 C21 1.388 1_555 1_555
N8 C22 1.355 1_555 1_555
N8 N9 1.355 1_555 1_555
C24 N9 1.343 1_555 1_555
N11 C30 1.346 1_555 1_555
C32 N12 1.335 1_555 1_555
C36 C37 1.374 1_555 1_555
N14 C38 1.343 1_555 1_555
N14 N15 1.369 1_555 1_555
C40 N15 1.344 1_555 1_555
C44 C45 1.379 1_555 1_555
N17 C46 1.335 1_555 1_555
N17 N18 1.366 1_555 1_555
C48 N18 1.340 1_555 1_555
C59 C60 1.379 1_555 1_555
C65 C66 1.384 1_555 1_555
C71 C72 1.383 1_555 1_555
C4B C5B 1.379 1_555 1_555
C6B N2B 1.323 1_555 1_555
C12B C13B 1.378 1_555 1_555
C14B N5B 1.333 1_555 1_555
C20B C21B 1.388 1_555 1_555
C22B N8B 1.355 1_555 1_555
B1B N3B 1.517 1_555 1_555
B1B N6B 1.504 1_555 1_555
C8B C7B 1.353 1_555 1_555
C16B C15B 1.339 1_555 1_555
C24B C23B 1.350 1_555 1_555
C28B C29B 1.406 1_555 1_555
C30B N11B 1.346 1_555 1_555
C36B C37B 1.374 1_555 1_555
C38B N14B 1.343 1_555 1_555
C44B C45B 1.379 1_555 1_555
C46B N17B 1.335 1_555 1_555
B2B N12B 1.518 1_555 1_555
B2B N15B 1.522 1_555 1_555
C32B C31B 1.350 1_555 1_555
C40B C39B 1.358 1_555 1_555
C48B C47B 1.363 1_555 1_555
#END

data_CSD_CIF_ZUCMAL
_audit_creation_date 1996-10-04
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD ZUCMAL
_chemical_formula_sum 'C152 H198 Au11 B27 O4 P10'
_chemical_formula_moiety
;
C130 H130 Au11 P10 3+,3(C2 H12 B9 1-),4(C4 H8 O1)
;
_journal_coden_Cambridge 186
_journal_year 1996
_journal_page_first 479
_journal_name_full 'J.Chem.Soc.,Dalton Trans. '
loop_
_publ_author_name
"R.C.B.Copley"
"D.M.P.Mingos"
_chemical_name_systematic
;
decakis(Diphenylmethylphosphine)-undeca-gold tris(dicarbaundecaborate) 
tetrahydrofuran solvate
;
_cell_volume  17261.245
_exptl_crystal_colour 'red'
_exptl_crystal_density_diffrn 1.87
_diffrn_ambient_temperature ?
_diffrn_special_details
;
The study was carried out at room temperature,in the range 283-303K

;
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.0404
_refine_ls_wR_factor_gt 0.0404
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 21/c'
_symmetry_Int_Tables_number 14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,1/2+y,1/2-z
3 -x,-y,-z
4 x,-1/2-y,-1/2+z
_cell_length_a 24.747(4)
_cell_length_b 27.887(9)
_cell_length_c 25.021(6)
_cell_angle_alpha 90
_cell_angle_beta 91.54(2)
_cell_angle_gamma 90
_cell_formula_units_Z 4
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
Au 1.50
B 0.83
O 0.68
P 1.05
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Au1 Au 0.75781(4) 0.58296(3) 0.27147(4)
Au2 Au 0.79804(4) 0.51015(3) 0.35276(3)
Au3 Au 0.66842(4) 0.52738(3) 0.30670(4)
Au4 Au 0.71673(4) 0.53575(3) 0.17444(3)
Au5 Au 0.84517(3) 0.52675(3) 0.23275(4)
Au6 Au 0.71171(4) 0.43290(3) 0.33860(4)
Au7 Au 0.65665(4) 0.45509(3) 0.22163(4)
Au8 Au 0.79028(4) 0.45559(3) 0.16509(3)
Au9 Au 0.84268(3) 0.43422(3) 0.28497(3)
Au10 Au 0.74658(4) 0.38893(3) 0.23969(4)
Au11 Au 0.75255(3) 0.48510(3) 0.25953(3)
P1 P 0.7534(2) 0.6654(2) 0.2663(2)
P2 P 0.8275(3) 0.5248(2) 0.4394(2)
P3 P 0.5996(3) 0.5698(2) 0.3441(3)
P4 P 0.6806(3) 0.5790(2) 0.1037(2)
P5 P 0.9207(2) 0.5660(2) 0.2065(2)
P6 P 0.6766(3) 0.3819(2) 0.4013(3)
P7 P 0.5783(3) 0.4314(2) 0.1792(3)
P8 P 0.8200(3) 0.4306(2) 0.0839(2)
P9 P 0.9138(2) 0.3869(2) 0.3121(2)
P10 P 0.7515(3) 0.3094(2) 0.2163(3)
C1 C 0.8143(5) 0.6961(6) 0.2464(7)
C2 C 0.8590(7) 0.6903(6) 0.2807(5)
C3 C 0.9080(6) 0.7115(6) 0.2687(7)
C4 C 0.9123(5) 0.7386(6) 0.2223(7)
C5 C 0.8677(7) 0.7444(6) 0.1880(6)
C6 C 0.8187(6) 0.7232(6) 0.2001(6)
C7 C 0.7326(9) 0.6964(6) 0.3254(6)
C8 C 0.7224(9) 0.6704(4) 0.3714(8)
C9 C 0.7049(9) 0.6938(7) 0.4169(6)
C10 C 0.6977(9) 0.742(7) 0.4163(7)
C11 C 0.7079(9) 0.7693(5) 0.3702(8)
C12 C 0.7254(9) 0.7458(6) 0.3248(6)
C13 C 0.701(1) 0.6842(9) 0.218(1)
C14 C 0.8514(7) 0.5846(4) 0.4541(6)
C15 C 0.8778(7) 0.5947(5) 0.5025(6)
C16 C 0.8914(7) 0.6417(5) 0.5155(5)
C17 C 0.8784(7) 0.6786(4) 0.4800(7)
C18 C 0.8520(7) 0.6685(4) 0.4316(6)
C19 C 0.8385(7) 0.6215(5) 0.4186(5)
C20 C 0.8825(6) 0.4875(5) 0.4646(7)
C21 C 0.8778(6) 0.4601(7) 0.5106(7)
C22 C 0.9209(8) 0.4320(6) 0.5288(6)
C23 C 0.9687(7) 0.4314(6) 0.5009(8)
C24 C 0.9735(6) 0.4588(7) 0.4549(7)
C25 C 0.9303(7) 0.4869(6) 0.4367(6)
C26 C 0.773(1) 0.5132(8) 0.4841(8)
C27 C 0.5349(6) 0.5405(7) 0.3458(8)
C28 C 0.5336(6) 0.4918(7) 0.3575(8)
C29 C 0.4843(8) 0.4681(5) 0.3594(9)
C30 C 0.4364(6) 0.4930(7) 0.3497(9)
C31 C 0.4378(6) 0.5417(7) 0.3379(8)
C32 C 0.4870(8) 0.5655(5) 0.3360(8)
C33 C 0.5836(7) 0.6253(5) 0.3115(6)
C34 C 0.5693(7) 0.6225(4) 0.2575(6)
C35 C 0.5530(7) 0.6634(6) 0.2298(5)
C36 C 0.5510(8) 0.7073(5) 0.2562(7)
C37 C 0.5653(8) 0.7101(4) 0.3102(7)
C38 C 0.5816(7) 0.6692(6) 0.3379(5)
C39 C 0.613(1) 0.585(1) 0.413(1)
C40 C 0.7241(7) 0.6275(6) 0.0793(9)
C41 C 0.7793(7) 0.6199(6) 0.0747(9)
C42 C 0.8123(5) 0.6569(7) 0.0573(9)
C43 C 0.7900(8) 0.7014(6) 0.0447(9)
C44 C 0.7348(8) 0.7089(6) 0.0494(9)
C45 C 0.7018(6) 0.6719(7) 0.0667(9)
C46 C 0.6604(9) 0.5438(8) 0.0458(7)
C47 C 0.6689(9) 0.4945(8) 0.0462(7)
C48 C 0.653(1) 0.4671(6) 0.0020(9)
C49 C 0.629(1) 0.4889(8) -0.0427(7)
C50 C 0.621(1) 0.5382(9) -0.0431(7)
C51 C 0.636(1) 0.5657(6) 0.0011(9)
C52 C 0.6203(9) 0.6097(9) 0.1198(9)
C53 C 0.9623(6) 0.5904(5) 0.2624(6)
C54 C 0.9404(5) 0.5926(5) 0.3129(7)
C55 C 0.9700(7) 0.6127(6) 0.3552(5)
C56 C 1.0215(6) 0.6307(5) 0.3471(6)
C57 C 1.0434(4) 0.6285(5) 0.2966(7)
C58 C 1.0139(6) 0.6083(6) 0.2542(5)
C59 C 0.9684(7) 0.5309(5) 0.1687(7)
C60 C 0.9722(7) 0.4824(6) 0.1809(6)
C61 C 1.0045(7) 0.4525(4) 0.1507(8)
C62 C 1.0331(7) 0.4713(6) 0.1084(7)
C63 C 1.0293(7) 0.5198(6) 0.0963(6)
C64 C 0.9969(8) 0.5496(5) 0.1264(7)
C65 C 0.905(1) 0.6173(8) 0.165(1)
C66 C 0.6248(7) 0.4074(6) 0.4440(7)
C67 C 0.6380(6) 0.4503(6) 0.4695(8)
C68 C 0.6018(8) 0.4714(5) 0.5039(7)
C69 C 0.5523(7) 0.4496(6) 0.5128(7)
C70 C 0.5391(6) 0.4067(7) 0.4873(8)
C71 C 0.5753(8) 0.3856(5) 0.4529(7)
C72 C 0.7233(7) 0.3546(6) 0.4495(6)
C73 C 0.7778(8) 0.3666(5) 0.4486(6)
C74 C 0.8148(6) 0.3430(7) 0.4821(7)
C75 C 0.7973(7) 0.3074(7) 0.5165(7)
C76 C 0.7428(8) 0.2955(6) 0.5174(7)
C77 C 0.7058(6) 0.3191(7) 0.4839(8)
C78 C 0.643(1) 0.3305(9) 0.369(1)
C79 C 0.5311(8) 0.3961(6) 0.218(1)
C80 C 0.5422(7) 0.3862(7) 0.272(1)
C81 C 0.507(1) 0.3576(8) 0.3001(8)
C82 C 0.4610(9) 0.3389(7) 0.275(1)
C83 C 0.4499(7) 0.3488(8) 0.221(1)
C84 C 0.485(1) 0.3774(8) 0.1928(8)
C85 C 0.5365(8) 0.4817(6) 0.155(1)
C86 C 0.5324(8) 0.4946(8) 0.1013(9)
C87 C 0.5018(9) 0.5343(8) 0.0858(7)
C88 C 0.4754(8) 0.5612(6) 0.124(1)
C89 C 0.4796(8) 0.5483(7) 0.1776(9)
C90 C 0.5102(9) 0.5086(8) 0.1931(7)
C91 C 0.5910(9) 0.3952(9) 0.123(1)
C92 C 0.7743(8) 0.3901(7) 0.0482(8)
C93 C 0.7265(9) 0.3760(8) 0.0715(6)
C94 C 0.6918(7) 0.3444(8) 0.0447(8)
C95 C 0.7049(8) 0.3269(7) -0.0054(8)
C96 C 0.7528(9) 0.3411(8) -0.0287(6)
C97 C 0.7875(8) 0.3727(8) -0.0019(8)
C98 C 0.833(1) 0.4792(7) 0.0386(9)
C99 C 0.7973(9) 0.493(1) -0.002(1)
C100 C 0.809(1) 0.533(1) -0.0330(8)
C101 C 0.856(1) 0.5594(7) -0.0230(9)
C102 C 0.8915(9) 0.545(1) 0.018(1)
C103 C 0.880(1) 0.505(1) 0.0486(8)
C104 C 0.884(1) 0.3983(9) 0.0882(9)
C105 C 0.9806(4) 0.4146(5) 0.3198(6)
C106 C 0.9849(5) 0.4642(5) 0.3167(6)
C107 C 1.0351(6) 0.4860(4) 0.3236(7)
C108 C 1.0809(4) 0.4583(6) 0.3337(7)
C109 C 1.0766(5) 0.4087(6) 0.3369(7)
C110 C 1.0264(6) 0.3868(4) 0.3300(7)
C111 C 0.9266(6) 0.3351(4) 0.2694(5)
C112 C 0.9385(7) 0.3448(4) 0.2165(5)
C113 C 0.9505(7) 0.3075(5) 0.1819(4)
C114 C 0.9504(7) 0.2605(4) 0.2002(5)
C115 C 0.9384(7) 0.2507(3) 0.2531(5)
C116 C 0.9265(7) 0.2880(5) 0.2877(4)
C117 C 0.9025(8) 0.3611(7) 0.3771(8)
C118 C 0.6878(6) 0.2820(6) 0.1916(7)
C119 C 0.6866(6) 0.2469(6) 0.1522(7)
C120 C 0.6377(8) 0.2263(5) 0.1360(6)
C121 C 0.5900(6) 0.2408(6) 0.1592(7)
C122 C 0.5912(6) 0.2760(6) 0.1987(7)
C123 C 0.6401(7) 0.2966(5) 0.2149(6)
C124 C 0.7766(7) 0.2706(5) 0.2698(6)
C125 C 0.7819(7) 0.2881(4) 0.3217(7)
C126 C 0.8012(7) 0.2585(6) 0.3626(5)
C127 C 0.8154(7) 0.2114(5) 0.3516(6)
C128 C 0.8101(8) 0.1938(4) 0.2998(7)
C129 C 0.7908(8) 0.2234(6) 0.2588(5)
C130 C 0.7997(9) 0.2973(8) 0.165(1)
B1 B -0.0519(5) 0.3211(5) -0.0291(6)
B2 B -0.0092(6) 0.3233(4) 0.0283(5)
B3 B 0.0177(6) 0.3335(4) -0.0351(6)
B4 B -0.0152(6) 0.2953(5) -0.0817(4)
B5 B -0.0611(5) 0.2594(5) -0.0475(5)
B6 B -0.0570(5) 0.2765(5) 0.0225(5)
C131 C 0.0484(4) 0.2945(5) 0.0087(5)
C132 C 0.0440(5) 0.2779(5) -0.0500(5)
B7 B 0.0023(6) 0.2351(4) -0.0629(5)
B8 B -0.0284(6) 0.2217(4) 0.0005(6)
B9 B 0.0095(6) 0.2629(5) 0.0457(4)
B10 B 0.484(1) 0.766(1) -0.021(1)
B11 B 0.4512(9) 0.743(1) 0.035(1)
B12 B 0.510(1) 0.7770(8) 0.045(1)
B13 B 0.554(1) 0.765(1) -0.008(1)
B14 B 0.525(1) 0.720(1) -0.0481(7)
B15 B 0.459(1) 0.706(1) -0.021(1)
C133 C 0.505(1) 0.722(1) 0.0734(7)
C134 C 0.561(1) 0.734(1) 0.051(1)
B16 B 0.5754(9) 0.704(1) -0.001(1)
B17 B 0.516(1) 0.6667(8) -0.011(1)
B18 B 0.469(1) 0.681(1) 0.044(1)
B19 B 0.694(1) 0.9214(7) 0.123(1)
B20 B 0.699(1) 0.893(1) 0.0601(9)
B21 B 0.6433(9) 0.881(1) 0.100(1)
B22 B 0.667(1) 0.879(1) 0.167(1)
B23 B 0.737(1) 0.889(1) 0.169(1)
B24 B 0.758(1) 0.899(1) 0.101(1)
C135 C 0.679(1) 0.8355(9) 0.073(1)
C136 C 0.661(1) 0.8272(9) 0.130(1)
B25 B 0.714(1) 0.829(1) 0.1686(9)
B26 B 0.7759(9) 0.845(1) 0.136(1)
B27 B 0.744(1) 0.843(1) 0.068(1)
O1 O 0.374(2) 0.626(2) 0.222(1)
C137 C 0.334(2) 0.615(1) 0.182(2)
C138 C 0.339(2) 0.653(2) 0.138(1)
C139 C 0.359(2) 0.696(1) 0.169(2)
C140 C 0.396(2) 0.673(2) 0.212(2)
O2 O 0.716(1) 0.087(2) 0.129(2)
C141 C 0.759(3) 0.059(1) 0.108(2)
C142 C 0.811(2) 0.073(2) 0.139(2)
C143 C 0.800(2) 0.124(2) 0.153(2)
C144 C 0.739(2) 0.124(2) 0.162(2)
O3 O 0.103(2) 0.331(1) 0.140(2)
C145 C 0.158(2) 0.337(2) 0.123(2)
C146 C 0.191(1) 0.356(2) 0.170(3)
C147 C 0.149(3) 0.383(2) 0.201(2)
C148 C 0.098(2) 0.353(2) 0.191(2)
O4 O 0.170(2) 0.576(2) 0.146(2)
C149 C 0.130(2) 0.581(2) 0.186(3)
C150 C 0.143(3) 0.545(3) 0.229(2)
C151 C 0.170(3) 0.505(2) 0.199(3)
C152 C 0.200(2) 0.534(2) 0.157(2)
O5 O 0.370(2) 0.446(3) 0.200(2)
C153 C 0.334(4) 0.487(2) 0.199(3)
C154 C 0.279(2) 0.469(3) 0.180(3)
C155 C 0.294(3) 0.428(3) 0.144(3)
C156 C 0.343(3) 0.407(2) 0.173(3)
H1 H 0.85600 0.67160 0.31270
H2 H 0.93880 0.70750 0.29230
H3 H 0.94620 0.75320 0.21400
H4 H 0.87070 0.76310 0.15600
H5 H 0.78780 0.72720 0.17640
H6 H 0.72740 0.63620 0.37180
H7 H 0.69790 0.67580 0.44870
H8 H 0.68560 0.75940 0.44770
H9 H 0.70290 0.80340 0.36980
H10 H 0.73240 0.76380 0.29300
H11 H 0.88680 0.56920 0.52690
H12 H 0.90960 0.64870 0.54890
H13 H 0.88780 0.71110 0.48900
H14 H 0.84310 0.69400 0.40720
H15 H 0.82020 0.61450 0.38520
H16 H 0.84470 0.46050 0.52980
H17 H 0.91760 0.41300 0.56050
H18 H 0.99850 0.41200 0.51350
H19 H 1.00650 0.45840 0.43560
H20 H 0.93360 0.50580 0.40490
H21 H 0.56660 0.47460 0.36420
H22 H 0.48330 0.43440 0.36750
H23 H 0.40240 0.47660 0.35100
H24 H 0.40470 0.55890 0.33120
H25 H 0.48800 0.59910 0.32790
H26 H 0.57070 0.59220 0.23930
H27 H 0.54310 0.66140 0.19250
H28 H 0.53970 0.73550 0.23710
H29 H 0.56390 0.74040 0.32840
H30 H 0.59150 0.67120 0.37520
H31 H 0.79470 0.58920 0.08340
H32 H 0.85040 0.65170 0.05410
H33 H 0.81270 0.72690 0.03270
H34 H 0.71940 0.73960 0.04060
H35 H 0.66370 0.67710 0.06990
H36 H 0.68540 0.47940 0.07700
H37 H 0.65920 0.43300 0.00230
H38 H 0.61880 0.47000 -0.07320
H39 H 0.60450 0.55330 -0.07400
H40 H 0.63060 0.59970 0.00080
H41 H 0.90480 0.58010 0.31850
H42 H 0.95480 0.61420 0.39010
H43 H 1.04190 0.64460 0.37630
H44 H 1.07900 0.64090 0.29090
H45 H 1.02900 0.60680 0.21930
H46 H 0.95240 0.46940 0.21010
H47 H 1.00710 0.41900 0.15910
H48 H 1.05540 0.45070 0.08760
H49 H 1.04900 0.53280 0.06710
H50 H 0.99430 0.58320 0.11800
H51 H 0.67210 0.46540 0.46330
H52 H 0.61090 0.50100 0.52150
H53 H 0.52730 0.46410 0.53660
H54 H 0.50490 0.39160 0.49350
H55 H 0.56620 0.35600 0.43530
H56 H 0.79000 0.39110 0.42480
H57 H 0.85250 0.35120 0.48150
H58 H 0.82280 0.29120 0.53970
H59 H 0.73070 0.27090 0.54120
H60 H 0.66820 0.31080 0.48450
H61 H 0.57410 0.39920 0.28890
H62 H 0.51480 0.35080 0.33720
H63 H 0.43680 0.31920 0.29480
H64 H 0.41800 0.33590 0.20410
H65 H 0.47730 0.38420 0.15580
H66 H 0.55060 0.47600 0.07500
H67 H 0.49890 0.54310 0.04880
H68 H 0.45430 0.58860 0.11330
H69 H 0.46140 0.56690 0.20400
H70 H 0.51310 0.49980 0.23010
H71 H 0.71750 0.38800 0.10610
H72 H 0.65880 0.33450 0.06070
H73 H 0.68100 0.30510 -0.02390
H74 H 0.76180 0.32910 -0.06330
H75 H 0.82050 0.38250 -0.01790
H76 H 0.76480 0.47530 -0.00900
H77 H 0.78380 0.54300 -0.06110
H78 H 0.86340 0.58710 -0.04430
H79 H 0.92410 0.56340 0.02460
H80 H 0.90510 0.49560 0.07670
H81 H 0.95330 0.48330 0.30970
H82 H 1.03810 0.52030 0.32140
H83 H 1.11560 0.47340 0.33850
H84 H 1.10820 0.38950 0.34390
H85 H 1.02340 0.35260 0.33220
H86 H 0.93860 0.37740 0.20390
H87 H 0.95870 0.31430 0.14540
H88 H 0.95860 0.23470 0.17630
H89 H 0.93840 0.21820 0.26570
H90 H 0.91830 0.28130 0.32420
H91 H 0.71950 0.23680 0.13620
H92 H 0.63680 0.20200 0.10880
H93 H 0.55620 0.22660 0.14810
H94 H 0.55830 0.28600 0.21470
H95 H 0.64100 0.32080 0.24210
H96 H 0.77210 0.32070 0.32920
H97 H 0.80490 0.27070 0.39840
H98 H 0.82880 0.19090 0.37990
H99 H 0.81990 0.16120 0.29220
H100 H 0.78710 0.21130 0.22300
H101 H 0.70020 0.71860 0.21690
H102 H 0.70920 0.67170 0.18370
H103 H 0.66690 0.67220 0.22920
H104 H 0.78510 0.51930 0.52030
H105 H 0.74300 0.53390 0.47520
H106 H 0.76180 0.48040 0.48070
H107 H 0.58300 0.60300 0.42650
H108 H 0.64510 0.60480 0.41580
H109 H 0.61830 0.55670 0.43380
H110 H 0.60710 0.62710 0.08900
H111 H 0.62780 0.63180 0.14850
H112 H 0.59360 0.58700 0.13050
H113 H 0.93810 0.63260 0.15530
H114 H 0.88360 0.63950 0.18490
H115 H 0.88540 0.60710 0.13380
H116 H 0.62900 0.30980 0.39580
H117 H 0.66910 0.31320 0.34850
H118 H 0.61440 0.34160 0.34580
H119 H 0.55740 0.38580 0.10660
H120 H 0.61210 0.41280 0.09860
H121 H 0.61050 0.36710 0.13490
H122 H 0.89400 0.38880 0.05310
H123 H 0.91110 0.41870 0.10380
H124 H 0.87960 0.37030 0.11010
H125 H 0.93280 0.34140 0.38760
H126 H 0.89830 0.38630 0.40280
H127 H 0.87030 0.34180 0.37560
H128 H 0.79980 0.26360 0.15720
H129 H 0.83510 0.30690 0.17740
H130 H 0.78980 0.31490 0.13330
H131 H -0.08220 0.34880 -0.03680
H132 H -0.01190 0.35220 0.05740
H133 H 0.03220 0.36890 -0.04650
H134 H -0.02180 0.30630 -0.12310
H135 H -0.09820 0.24710 -0.06750
H136 H -0.09140 0.27560 0.04870
H137 H 0.08190 0.30490 0.02500
H138 H 0.07570 0.27790 -0.07130
H139 H 0.00700 0.20700 -0.09280
H140 H -0.04320 0.18640 0.01170
H141 H 0.01900 0.25300 0.08700
H142 H 0.46500 0.79520 -0.04410
H143 H 0.41210 0.75610 0.04780
H144 H 0.50900 0.81240 0.06300
H145 H 0.58110 0.79260 -0.02340
H146 H 0.53280 0.71890 -0.09060
H147 H 0.42430 0.69490 -0.04510
H148 H 0.50000 0.72180 0.11130
H149 H 0.59150 0.74260 0.07380
H150 H 0.61570 0.69220 -0.01140
H151 H 0.51760 0.63090 -0.02810
H152 H 0.44200 0.65490 0.06150
H153 H 0.68530 0.95960 0.12650
H154 H 0.69280 0.91360 0.02300
H155 H 0.60250 0.89290 0.08980
H156 H 0.64110 0.88940 0.19980
H157 H 0.75670 0.90690 0.20330
H158 H 0.79040 0.92240 0.08980
H159 H 0.66130 0.81840 0.04440
H160 H 0.63170 0.80570 0.13850
H161 H 0.71800 0.80680 0.20400
H162 H 0.81720 0.83500 0.14690
H163 H 0.76780 0.83070 0.03530
H164 H 0.29480 0.61690 0.19750
H165 H 0.34080 0.58100 0.16540
H166 H 0.36710 0.64270 0.10900
H167 H 0.30120 0.66070 0.11900
H168 H 0.38210 0.71970 0.14520
H169 H 0.32750 0.71530 0.18680
H170 H 0.39580 0.69350 0.24770
H171 H 0.43570 0.66970 0.19850
H172 H 0.76400 0.06570 0.06700
H173 H 0.75130 0.02170 0.11370
H174 H 0.84520 0.06950 0.11560
H175 H 0.81600 0.05140 0.17430
H176 H 0.82110 0.13480 0.18860
H177 H 0.80940 0.14760 0.12160
H178 H 0.73110 0.11620 0.20260
H179 H 0.72180 0.15740 0.15140
H180 H 0.15840 0.36240 0.09090
H181 H 0.17360 0.30400 0.10950
H182 H 0.22230 0.37860 0.15800
H183 H 0.20730 0.32720 0.19330
H184 H 0.14380 0.41830 0.18580
H185 H 0.15940 0.38470 0.24220
H186 H 0.06370 0.37520 0.19090
H187 H 0.09540 0.32650 0.22090
H188 H 0.13060 0.61640 0.20170
H189 H 0.09110 0.57420 0.16840
H190 H 0.16910 0.55960 0.25930
H191 H 0.10710 0.53230 0.24740
H192 H 0.19700 0.48550 0.22400
H193 H 0.14140 0.48190 0.18080
H194 H 0.23960 0.54240 0.17210
H195 H 0.20350 0.51290 0.12180
H196 H 0.34880 0.51310 0.17290
H197 H 0.33140 0.50130 0.23810
H198 H 0.25780 0.49620 0.15780
H199 H 0.25520 0.45750 0.21170
H200 H 0.30310 0.43980 0.10490
H201 H 0.26210 0.40220 0.14100
H202 H 0.36970 0.39190 0.14490
H203 H 0.33150 0.38070 0.20050
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Au1 Au2 3.024 1_555 1_555
Au2 Au5 3.283 1_555 1_555
Au3 Au1 2.860 1_555 1_555
Au4 Au1 2.920 1_555 1_555
Au5 Au1 2.860 1_555 1_555
Au6 Au2 3.048 1_555 1_555
Au7 Au3 2.940 1_555 1_555
Au8 Au4 2.896 1_555 1_555
Au9 Au2 2.946 1_555 1_555
Au10 Au6 2.913 1_555 1_555
Au11 Au1 2.748 1_555 1_555
P1 Au1 2.305 1_555 1_555
P2 Au2 2.305 1_555 1_555
P3 Au3 2.294 1_555 1_555
P4 Au4 2.303 1_555 1_555
P5 Au5 2.278 1_555 1_555
P6 Au6 2.305 1_555 1_555
P7 Au7 2.283 1_555 1_555
P8 Au8 2.288 1_555 1_555
P9 Au9 2.288 1_555 1_555
P10 Au10 2.298 1_555 1_555
C1 P1 1.815 1_555 1_555
C2 C1 1.391 1_555 1_555
C3 C2 1.389 1_555 1_555
C4 C3 1.392 1_555 1_555
C5 C4 1.389 1_555 1_555
C6 C1 1.390 1_555 1_555
C7 P1 1.800 1_555 1_555
C8 C7 1.389 1_555 1_555
C9 C8 1.391 1_555 1_555
C10 C9 1.356 1_555 1_555
C11 C10 1.410 1_555 1_555
C12 C7 1.389 1_555 1_555
C13 P1 1.826 1_555 1_555
C14 P2 1.804 1_555 1_555
C15 C14 1.389 1_555 1_555
C16 C15 1.390 1_555 1_555
C17 C16 1.391 1_555 1_555
C18 C17 1.389 1_555 1_555
C19 C14 1.391 1_555 1_555
C20 P2 1.813 1_555 1_555
C21 C20 1.389 1_555 1_555
C22 C21 1.390 1_555 1_555
C23 C22 1.390 1_555 1_555
C24 C23 1.389 1_555 1_555
C25 C20 1.390 1_555 1_555
C26 P2 1.804 1_555 1_555
C27 P3 1.799 1_555 1_555
C28 C27 1.390 1_555 1_555
C29 C28 1.389 1_555 1_555
C30 C29 1.390 1_555 1_555
C31 C30 1.390 1_555 1_555
C32 C27 1.391 1_555 1_555
C33 P3 1.789 1_555 1_555
C34 C33 1.390 1_555 1_555
C35 C34 1.389 1_555 1_555
C36 C35 1.393 1_555 1_555
C37 C36 1.390 1_555 1_555
C38 C33 1.393 1_555 1_555
C39 P3 1.797 1_555 1_555
C40 P4 1.843 1_555 1_555
C41 C40 1.390 1_555 1_555
C42 C41 1.393 1_555 1_555
C43 C42 1.391 1_555 1_555
C44 C43 1.390 1_555 1_555
C45 C40 1.388 1_555 1_555
C46 P4 1.809 1_555 1_555
C47 C46 1.391 1_555 1_555
C48 C47 1.392 1_555 1_555
C49 C48 1.392 1_555 1_555
C50 C49 1.389 1_555 1_555
C51 C46 1.397 1_555 1_555
C52 P4 1.776 1_555 1_555
C53 P5 1.844 1_555 1_555
C54 C53 1.390 1_555 1_555
C55 C54 1.389 1_555 1_555
C56 C55 1.390 1_555 1_555
C57 C56 1.390 1_555 1_555
C58 C53 1.391 1_555 1_555
C59 P5 1.818 1_555 1_555
C60 C59 1.389 1_555 1_555
C61 C60 1.392 1_555 1_555
C62 C61 1.391 1_555 1_555
C63 C62 1.389 1_555 1_555
C64 C59 1.389 1_555 1_555
C65 P5 1.804 1_555 1_555
C66 P6 1.834 1_555 1_555
C67 C66 1.391 1_555 1_555
C68 C67 1.390 1_555 1_555
C69 C68 1.391 1_555 1_555
C70 C69 1.391 1_555 1_555
C71 C66 1.391 1_555 1_555
C72 P6 1.815 1_555 1_555
C73 C72 1.390 1_555 1_555
C74 C73 1.390 1_555 1_555
C75 C74 1.391 1_555 1_555
C76 C75 1.390 1_555 1_555
C77 C72 1.389 1_555 1_555
C78 P6 1.834 1_555 1_555
C79 P7 1.827 1_555 1_555
C80 C79 1.399 1_555 1_555
C81 C80 1.386 1_555 1_555
C82 C81 1.387 1_555 1_555
C83 C82 1.399 1_555 1_555
C84 C79 1.390 1_555 1_555
C85 P7 1.836 1_555 1_555
C86 C85 1.392 1_555 1_555
C87 C86 1.391 1_555 1_555
C88 C87 1.392 1_555 1_555
C89 C88 1.390 1_555 1_555
C90 C85 1.389 1_555 1_555
C91 P7 1.766 1_555 1_555
C92 P8 1.816 1_555 1_555
C93 C92 1.390 1_555 1_555
C94 C93 1.390 1_555 1_555
C95 C94 1.392 1_555 1_555
C96 C95 1.392 1_555 1_555
C97 C92 1.391 1_555 1_555
C98 P8 1.801 1_555 1_555
C99 C98 1.383 1_555 1_555
C100 C99 1.393 1_555 1_555
C101 C100 1.393 1_555 1_555
C102 C101 1.392 1_555 1_555
C103 C98 1.385 1_555 1_555
C104 P8 1.823 1_555 1_555
C105 P9 1.830 1_555 1_555
C106 C105 1.390 1_555 1_555
C107 C106 1.390 1_555 1_555
C108 C107 1.389 1_555 1_555
C109 C108 1.390 1_555 1_555
C110 C105 1.391 1_555 1_555
C111 P9 1.829 1_555 1_555
C112 C111 1.390 1_555 1_555
C113 C112 1.390 1_555 1_555
C114 C113 1.388 1_555 1_555
C115 C114 1.391 1_555 1_555
C116 C111 1.391 1_555 1_555
C117 P9 1.807 1_555 1_555
C118 P10 1.843 1_555 1_555
C119 C118 1.389 1_555 1_555
C120 C119 1.390 1_555 1_555
C121 C120 1.390 1_555 1_555
C122 C121 1.393 1_555 1_555
C123 C118 1.391 1_555 1_555
C124 P10 1.818 1_555 1_555
C125 C124 1.390 1_555 1_555
C126 C125 1.389 1_555 1_555
C127 C126 1.389 1_555 1_555
C128 C127 1.389 1_555 1_555
C129 C124 1.392 1_555 1_555
C130 P10 1.807 1_555 1_555
B1 B2 1.761 1_555 1_555
B2 B3 1.760 1_555 1_555
B3 B1 1.767 1_555 1_555
B4 B1 1.772 1_555 1_555
B5 B1 1.794 1_555 1_555
B6 B1 1.800 1_555 1_555
C131 B2 1.719 1_555 1_555
C132 B3 1.726 1_555 1_555
B7 B4 1.793 1_555 1_555
B8 B5 1.775 1_555 1_555
B9 B2 1.797 1_555 1_555
B10 B11 1.759 1_555 1_555
B11 B12 1.749 1_555 1_555
B12 B10 1.783 1_555 1_555
B13 B10 1.754 1_555 1_555
B14 B10 1.781 1_555 1_555
B15 B10 1.784 1_555 1_555
C133 B11 1.723 1_555 1_555
C134 B12 1.744 1_555 1_555
B16 B13 1.789 1_555 1_555
B17 B14 1.770 1_555 1_555
B18 B11 1.797 1_555 1_555
B19 B20 1.769 1_555 1_555
B20 B21 1.756 1_555 1_555
B21 B19 1.771 1_555 1_555
B22 B19 1.760 1_555 1_555
B23 B19 1.791 1_555 1_555
B24 B19 1.802 1_555 1_555
C135 B20 1.711 1_555 1_555
C136 B21 1.729 1_555 1_555
B25 B22 1.816 1_555 1_555
B26 B23 1.777 1_555 1_555
B27 B20 1.792 1_555 1_555
O1 C137 1.422 1_555 1_555
C137 C138 1.535 1_555 1_555
C138 C139 1.505 1_555 1_555
C139 C140 1.534 1_555 1_555
C140 O1 1.444 1_555 1_555
O2 C141 1.431 1_555 1_555
C141 C142 1.535 1_555 1_555
C142 C143 1.492 1_555 1_555
C143 C144 1.532 1_555 1_555
C144 O2 1.430 1_555 1_555
O3 C145 1.447 1_555 1_555
C145 C146 1.510 1_555 1_555
C146 C147 1.514 1_555 1_555
C147 C148 1.529 1_555 1_555
C148 O3 1.424 1_555 1_555
O4 C149 1.433 1_555 1_555
C149 C150 1.500 1_555 1_555
C150 C151 1.510 1_555 1_555
C151 C152 1.533 1_555 1_555
C152 O4 1.410 1_555 1_555
O5 C153 1.449 1_555 1_555
C153 C154 1.515 1_555 1_555
C154 C155 1.508 1_555 1_555
C155 C156 1.514 1_555 1_555
C156 O5 1.436 1_555 1_555
H1 C2 0.960 1_555 1_555
H2 C3 0.958 1_555 1_555
H3 C4 0.960 1_555 1_555
H4 C5 0.960 1_555 1_555
H5 C6 0.961 1_555 1_555
H6 C8 0.962 1_555 1_555
H7 C9 0.960 1_555 1_555
H8 C10 0.977 1_555 1_555
H9 C11 0.959 1_555 1_555
H10 C12 0.960 1_555 1_555
H11 C15 0.960 1_555 1_555
H12 C16 0.959 1_555 1_555
H13 C17 0.961 1_555 1_555
H14 C18 0.959 1_555 1_555
H15 C19 0.960 1_555 1_555
H16 C21 0.961 1_555 1_555
H17 C22 0.959 1_555 1_555
H18 C23 0.961 1_555 1_555
H19 C24 0.960 1_555 1_555
H20 C25 0.960 1_555 1_555
H21 C28 0.958 1_555 1_555
H22 C29 0.962 1_555 1_555
H23 C30 0.959 1_555 1_555
H24 C31 0.960 1_555 1_555
H25 C32 0.959 1_555 1_555
H26 C34 0.961 1_555 1_555
H27 C35 0.960 1_555 1_555
H28 C36 0.958 1_555 1_555
H29 C37 0.961 1_555 1_555
H30 C38 0.960 1_555 1_555
H31 C41 0.960 1_555 1_555
H32 C42 0.959 1_555 1_555
H33 C43 0.959 1_555 1_555
H34 C44 0.960 1_555 1_555
H35 C45 0.959 1_555 1_555
H36 C47 0.960 1_555 1_555
H37 C48 0.963 1_555 1_555
H38 C49 0.956 1_555 1_555
H39 C50 0.962 1_555 1_555
H40 C51 0.958 1_555 1_555
H41 C54 0.961 1_555 1_555
H42 C55 0.961 1_555 1_555
H43 C56 0.959 1_555 1_555
H44 C57 0.961 1_555 1_555
H45 C58 0.960 1_555 1_555
H46 C60 0.962 1_555 1_555
H47 C61 0.959 1_555 1_555
H48 C62 0.960 1_555 1_555
H49 C63 0.960 1_555 1_555
H50 C64 0.962 1_555 1_555
H51 C67 0.959 1_555 1_555
H52 C68 0.960 1_555 1_555
H53 C69 0.960 1_555 1_555
H54 C70 0.962 1_555 1_555
H55 C71 0.960 1_555 1_555
H56 C73 0.960 1_555 1_555
H57 C74 0.961 1_555 1_555
H58 C75 0.959 1_555 1_555
H59 C76 0.962 1_555 1_555
H60 C77 0.959 1_555 1_555
H61 C80 0.957 1_555 1_555
H62 C81 0.962 1_555 1_555
H63 C82 0.960 1_555 1_555
H64 C83 0.956 1_555 1_555
H65 C84 0.959 1_555 1_555
H66 C86 0.960 1_555 1_555
H67 C87 0.959 1_555 1_555
H68 C88 0.960 1_555 1_555
H69 C89 0.961 1_555 1_555
H70 C90 0.959 1_555 1_555
H71 C93 0.960 1_555 1_555
H72 C94 0.960 1_555 1_555
H73 C95 0.959 1_555 1_555
H74 C96 0.960 1_555 1_555
H75 C97 0.959 1_555 1_555
H76 C99 0.956 1_555 1_555
H77 C100 0.968 1_555 1_555
H78 C101 0.959 1_555 1_555
H79 C102 0.967 1_555 1_555
H80 C103 0.962 1_555 1_555
H81 C106 0.958 1_555 1_555
H82 C107 0.961 1_555 1_555
H83 C108 0.961 1_555 1_555
H84 C109 0.960 1_555 1_555
H85 C110 0.958 1_555 1_555
H86 C112 0.962 1_555 1_555
H87 C113 0.960 1_555 1_555
H88 C114 0.961 1_555 1_555
H89 C115 0.960 1_555 1_555
H90 C116 0.959 1_555 1_555
H91 C119 0.959 1_555 1_555
H92 C120 0.960 1_555 1_555
H93 C121 0.960 1_555 1_555
H94 C122 0.958 1_555 1_555
H95 C123 0.958 1_555 1_555
H96 C125 0.961 1_555 1_555
H97 C126 0.960 1_555 1_555
H98 C127 0.962 1_555 1_555
H99 C128 0.961 1_555 1_555
H100 C129 0.959 1_555 1_555
H101 C13 0.960 1_555 1_555
H102 C13 0.953 1_555 1_555
H103 C13 0.957 1_555 1_555
H104 C26 0.961 1_555 1_555
H105 C26 0.962 1_555 1_555
H106 C26 0.959 1_555 1_555
H107 C39 0.965 1_555 1_555
H108 C39 0.968 1_555 1_555
H109 C39 0.952 1_555 1_555
H110 C52 0.960 1_555 1_555
H111 C52 0.961 1_555 1_555
H112 C52 0.958 1_555 1_555
H113 C65 0.961 1_555 1_555
H114 C65 0.962 1_555 1_555
H115 C65 0.951 1_555 1_555
H116 C78 0.957 1_555 1_555
H117 C78 0.965 1_555 1_555
H118 C78 0.955 1_555 1_555
H119 C91 0.954 1_555 1_555
H120 C91 0.950 1_555 1_555
H121 C91 0.963 1_555 1_555
H122 C104 0.956 1_555 1_555
H123 C104 0.955 1_555 1_555
H124 C104 0.962 1_555 1_555
H125 C117 0.960 1_555 1_555
H126 C117 0.960 1_555 1_555
H127 C117 0.961 1_555 1_555
H128 C130 0.960 1_555 1_555
H129 C130 0.960 1_555 1_555
H130 C130 0.959 1_555 1_555
H131 B1 1.090 1_555 1_555
H132 B2 1.089 1_555 1_555
H133 B3 1.091 1_555 1_555
H134 B4 1.088 1_555 1_555
H135 B5 1.089 1_555 1_555
H136 B6 1.089 1_555 1_555
H137 C131 0.959 1_555 1_555
H138 C132 0.960 1_555 1_555
H139 B7 1.092 1_555 1_555
H140 B8 1.090 1_555 1_555
H141 B9 1.089 1_555 1_555
H142 B10 1.097 1_555 1_555
H143 B11 1.090 1_555 1_555
H144 B12 1.086 1_555 1_555
H145 B13 1.098 1_555 1_555
H146 B14 1.086 1_555 1_555
H147 B15 1.081 1_555 1_555
H148 C133 0.960 1_555 1_555
H149 C134 0.964 1_555 1_555
H150 B16 1.088 1_555 1_555
H151 B17 1.087 1_555 1_555
H152 B18 1.088 1_555 1_555
H153 B19 1.091 1_555 1_555
H154 B20 1.099 1_555 1_555
H155 B21 1.087 1_555 1_555
H156 B22 1.094 1_555 1_555
H157 B23 1.096 1_555 1_555
H158 B24 1.077 1_555 1_555
H159 C135 0.956 1_555 1_555
H160 C136 0.969 1_555 1_555
H161 B25 1.083 1_555 1_555
H162 B26 1.087 1_555 1_555
H163 B27 1.077 1_555 1_555
H164 C137 1.056 1_555 1_555
H165 C137 1.051 1_555 1_555
H166 C138 1.058 1_555 1_555
H167 C138 1.060 1_555 1_555
H168 C139 1.066 1_555 1_555
H169 C139 1.056 1_555 1_555
H170 C140 1.061 1_555 1_555
H171 C140 1.051 1_555 1_555
H172 C141 1.053 1_555 1_555
H173 C141 1.068 1_555 1_555
H174 C142 1.047 1_555 1_555
H175 C142 1.073 1_555 1_555
H176 C143 1.064 1_555 1_555
H177 C143 1.056 1_555 1_555
H178 C144 1.062 1_555 1_555
H179 C144 1.055 1_555 1_555
H180 C145 1.071 1_555 1_555
H181 C145 1.057 1_555 1_555
H182 C146 1.049 1_555 1_555
H183 C146 1.065 1_555 1_555
H184 C147 1.062 1_555 1_555
H185 C147 1.057 1_555 1_555
H186 C148 1.051 1_555 1_555
H187 C148 1.055 1_555 1_555
H188 C149 1.062 1_555 1_555
H189 C149 1.065 1_555 1_555
H190 C150 1.064 1_555 1_555
H191 C150 1.072 1_555 1_555
H192 C151 1.054 1_555 1_555
H193 C151 1.052 1_555 1_555
H194 C152 1.067 1_555 1_555
H195 C152 1.065 1_555 1_555
H196 C153 1.050 1_555 1_555
H197 C153 1.060 1_555 1_555
H198 C154 1.069 1_555 1_555
H199 C154 1.051 1_555 1_555
H200 C155 1.062 1_555 1_555
H201 C155 1.069 1_555 1_555
H202 C156 1.065 1_555 1_555
H203 C156 1.050 1_555 1_555
Au2 Au11 2.656 1_555 1_555
Au3 Au6 2.946 1_555 1_555
Au3 Au11 2.693 1_555 1_555
Au4 Au7 2.960 1_555 1_555
Au4 Au11 2.686 1_555 1_555
Au5 Au8 2.920 1_555 1_555
Au5 Au9 2.894 1_555 1_555
Au5 Au11 2.671 1_555 1_555
Au6 Au11 2.676 1_555 1_555
Au6 Au7 3.254 1_555 1_555
Au7 Au10 2.917 1_555 1_555
Au7 Au11 2.667 1_555 1_555
Au8 Au10 2.867 1_555 1_555
Au8 Au9 3.290 1_555 1_555
Au8 Au11 2.693 1_555 1_555
Au9 Au10 2.896 1_555 1_555
Au9 Au11 2.705 1_555 1_555
Au10 Au11 2.731 1_555 1_555
C5 C6 1.390 1_555 1_555
C11 C12 1.391 1_555 1_555
C18 C19 1.389 1_555 1_555
C24 C25 1.392 1_555 1_555
C31 C32 1.389 1_555 1_555
C37 C38 1.389 1_555 1_555
C44 C45 1.392 1_555 1_555
C50 C51 1.388 1_555 1_555
C57 C58 1.391 1_555 1_555
C63 C64 1.390 1_555 1_555
C70 C71 1.390 1_555 1_555
C76 C77 1.390 1_555 1_555
C83 C84 1.386 1_555 1_555
C89 C90 1.391 1_555 1_555
C96 C97 1.390 1_555 1_555
C102 C103 1.387 1_555 1_555
C109 C110 1.391 1_555 1_555
C115 C116 1.390 1_555 1_555
C122 C123 1.390 1_555 1_555
C128 C129 1.391 1_555 1_555
B2 B6 1.765 1_555 1_555
B3 C131 1.708 1_555 1_555
B3 B4 1.762 1_555 1_555
B4 C132 1.717 1_555 1_555
B4 B5 1.754 1_555 1_555
B5 B7 1.761 1_555 1_555
B5 B6 1.815 1_555 1_555
B6 B9 1.771 1_555 1_555
B6 B8 1.778 1_555 1_555
C131 B9 1.615 1_555 1_555
C131 C132 1.541 1_555 1_555
C132 B7 1.605 1_555 1_555
B7 B8 1.816 1_555 1_555
B8 B9 1.850 1_555 1_555
B11 B15 1.755 1_555 1_555
B12 C133 1.696 1_555 1_555
B12 B13 1.770 1_555 1_555
B13 C134 1.715 1_555 1_555
B13 B14 1.749 1_555 1_555
B14 B16 1.751 1_555 1_555
B14 B15 1.827 1_555 1_555
B15 B18 1.781 1_555 1_555
B15 B17 1.798 1_555 1_555
C133 B18 1.615 1_555 1_555
C133 C134 1.545 1_555 1_555
C134 B16 1.595 1_555 1_555
B16 B17 1.813 1_555 1_555
B17 B18 1.869 1_555 1_555
B20 B24 1.768 1_555 1_555
B21 C135 1.697 1_555 1_555
B21 B22 1.762 1_555 1_555
B22 C136 1.720 1_555 1_555
B22 B23 1.754 1_555 1_555
B23 B25 1.767 1_555 1_555
B23 B24 1.814 1_555 1_555
B24 B27 1.796 1_555 1_555
B24 B26 1.792 1_555 1_555
C135 B27 1.630 1_555 1_555
C135 C136 1.523 1_555 1_555
C136 B25 1.609 1_555 1_555
B25 B26 1.811 1_555 1_555
B26 B27 1.857 1_555 1_555
#END

data_CSD_CIF_ZUZVOH
_audit_creation_date 2016-01-05
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD ZUZVOH
_database_code_depnum_ccdc_archive 'CCDC 1422706'
_chemical_formula_sum 'C138 H356 Br6 Cr2 Mo12 N12 O62'
_chemical_formula_moiety
;
2(C5 H16 Cr1 Mo6 N1 O24 2-),8(C16 H36 N1 1+),2(H4 N1 1+),6(Br1 1-),14(H2 O1)
;
_journal_coden_Cambridge 182
_journal_volume 52
_journal_year 2016
_journal_page_first 2378
_journal_name_full 'Chem.Commun. '
loop_
_publ_author_name
"Jiangwei Zhang"
"Qi Li"
"Mengyan Zeng"
"Yichao Huang"
"Jin Zhang"
"Jian Hao"
"Yongge Wei"
_chemical_name_systematic
;
octakis(Tetra-n-butylammonium) bis(ammonium) 
(μ~5~-1-oxy-2-(oxymethyl)butan-2-aminium)-tetrakis(μ~3~-hydroxo)-hexakis(μ~
2~-oxo)-dodecaoxo-chromium-hexa-molybdenum hexabromide tetradecahydrate
;
_cell_volume  10372.505
_exptl_crystal_colour 'pink'
_exptl_crystal_density_diffrn 1.576
_exptl_crystal_description 'block'
_diffrn_ambient_temperature 293
_diffrn_special_details
;
twin

;
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.0455
_refine_ls_wR_factor_gt 0.0455
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 21'
_symmetry_Int_Tables_number 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,1/2+y,-z
_cell_length_a 24.0231(5)
_cell_length_b 15.1457(4)
_cell_length_c 28.6632(7)
_cell_angle_alpha 90
_cell_angle_beta 95.967(2)
_cell_angle_gamma 90
_cell_formula_units_Z 2
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
Br 1.21
Cr 1.39
Mo 1.54
N 0.68
O 0.68
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
O1 O 0.1440(5) 1.7143(11) 0.4880(5)
N1 N 0.3544(5) 1.6381(9) 0.6712(5)
H1 H 0.37900 1.61010 0.65530
H2 H 0.36990 1.64940 0.70010
H3 H 0.34450 1.68860 0.65670
C1 C 0.3070(8) 1.5849(14) 0.6732(7)
O2 O 0.2565(5) 1.6943(11) 0.5064(5)
O3 O 0.4510(5) 1.4920(11) 0.6197(6)
C2 C 0.2933(10) 1.5931(17) 0.7213(8)
H4 H 0.25510 1.57240 0.72200
H5 H 0.31730 1.55270 0.74040
Mo1 Mo 0.33751(7) 1.32260(13) 0.59185(6)
O4 O 0.2660(5) 1.3089(11) 0.6149(4)
Mo2 Mo 0.19751(7) 1.31255(14) 0.57197(6)
Mo3 Mo 0.18795(7) 1.68260(15) 0.53632(7)
O5 O 0.2015(5) 1.4565(11) 0.5945(5)
H6 H 0.20130 1.46940 0.62800
Mo4 Mo 0.33009(7) 1.69130(13) 0.54011(6)
O6 O 0.0786(6) 1.5146(11) 0.4948(5)
O7 O 0.3260(5) 1.4726(10) 0.6105(5)
O8 O 0.2040(6) 1.2208(11) 0.5379(5)
O9 O 0.1517(5) 1.2856(12) 0.6129(5)
Mo5 Mo 0.12175(7) 1.49076(14) 0.54506(6)
Mo6 Mo 0.40671(7) 1.50925(13) 0.56812(7)
Cr1 Cr 0.26359(12) 1.5026(3) 0.56301(11)
O10 O 0.2010(5) 1.5397(10) 0.5150(5)
H7 H 0.20490 1.52740 0.48190
O11 O 0.0762(5) 1.4653(12) 0.5866(5)
O12 O 0.1479(5) 1.378(1) 0.5269(5)
O13 O 0.4490(6) 1.5265(11) 0.5240(5)
O14 O 0.2639(5) 1.6207(10) 0.5884(4)
O15 O 0.1391(5) 1.6068(11) 0.5690(5)
O16 O 0.3862(5) 1.6270(11) 0.5830(5)
O17 O 0.3836(6) 1.3938(10) 0.5548(5)
O18 O 0.3698(5) 1.7155(11) 0.4949(5)
O19 O 0.2674(5) 1.3835(11) 0.5383(5)
H8 H 0.27000 1.37560 0.50470
O20 O 0.3236(5) 1.5457(11) 0.5254(5)
H9 H 0.31990 1.52860 0.49220
O21 O 0.3804(5) 1.3112(11) 0.6462(5)
O22 O 0.3439(6) 1.2268(10) 0.5626(6)
O23 O 0.3308(6) 1.7823(10) 0.5753(5)
C3 C 0.2548(6) 1.6278(13) 0.6358(6)
H10 H 0.22010 1.59780 0.64060
H11 H 0.25020 1.68970 0.64340
O24 O 0.1903(7) 1.7683(11) 0.5729(6)
C4 C 0.3207(8) 1.4935(17) 0.6621(7)
H12 H 0.29200 1.45540 0.67270
H13 H 0.35580 1.47820 0.68020
C5 C 0.2973(10) 1.6755(19) 0.7432(8)
H14 H 0.29730 1.72090 0.71990
H15 H 0.33130 1.67840 0.76390
H16 H 0.26590 1.68370 0.76090
C6 C 0.2961(5) 0.8160(9) 0.2432(4)
H17 H 0.33380 0.79620 0.24190
H18 H 0.27070 0.77570 0.22610
H19 H 0.28810 0.81820 0.27530
N2 N 0.3640(5) 0.8461(9) 0.1720(5)
H20 H 0.38090 0.85700 0.14640
H21 H 0.35720 0.78860 0.17380
H22 H 0.38600 0.86320 0.19720
Mo7 Mo 0.32988(7) 0.79796(14) 0.04002(7)
Mo8 Mo 0.19709(7) 1.17651(14) 0.07197(7)
O25 O 0.2673(5) 1.1814(11) 0.1165(5)
O26 O 0.1429(6) 0.7752(12) -0.0108(5)
O27 O 0.2588(5) 0.7946(11) 0.0068(5)
O28 O 0.4516(6) 0.9893(11) 0.1185(5)
Mo9 Mo 0.40651(7) 0.97996(13) 0.06825(7)
O29 O 0.3262(5) 1.0168(10) 0.1125(5)
O30 O 0.2012(5) 1.0337(10) 0.0971(5)
H23 H 0.20080 1.02120 0.13070
Mo10 Mo 0.12167(7) 0.99907(14) 0.04501(6)
Mo11 Mo 0.18797(7) 0.80667(15) 0.03626(7)
Mo12 Mo 0.33763(7) 1.16665(13) 0.09197(7)
O31 O 0.1411(5) 0.8803(11) 0.0697(5)
O32 O 0.3834(6) 1.0962(11) 0.0533(5)
O33 O 0.3796(5) 1.1765(12) 0.1428(5)
Cr2 Cr 0.26375(13) 0.9865(3) 0.06338(12)
O34 O 0.3844(5) 0.8603(10) 0.0835(4)
O35 O 0.1539(5) 1.2066(10) 0.1133(5)
O36 O 0.4491(6) 0.9612(12) 0.0258(6)
C7 C 0.3167(7) 0.9993(14) 0.1578(6)
H24 H 0.28450 1.03330 0.16500
H25 H 0.34870 1.01980 0.17840
O37 O 0.2029(7) 1.2663(12) 0.0398(6)
O38 O 0.1920(5) 0.7214(12) 0.0759(5)
O39 O 0.2024(5) 0.9504(11) 0.0149(5)
H26 H 0.20680 0.96290 -0.01810
C8 C 0.2624(6) 0.8588(11) 0.1392(5)
H27 H 0.22710 0.88290 0.14690
H28 H 0.26230 0.79630 0.14670
O40 O 0.0785(5) 1.0290(11) 0.0860(5)
O41 O 0.3701(5) 0.7737(11) -0.0036(5)
O42 O 0.2689(5) 1.1088(10) 0.0394(4)
H29 H 0.27180 1.11720 0.00580
O43 O 0.1485(5) 1.1106(12) 0.0275(5)
O44 O 0.3438(5) 1.2627(11) 0.0633(5)
C9 C 0.2894(6) 0.9022(10) 0.2229(5)
H30 H 0.31330 0.94390 0.24120
H31 H 0.25090 0.92150 0.22300
O45 O 0.2639(5) 0.8674(11) 0.0879(5)
O46 O 0.3239(5) 0.9451(11) 0.0251(5)
H32 H 0.32020 0.96270 -0.00800
C10 C 0.3062(6) 0.8995(10) 0.1692(5)
O47 O 0.3303(5) 0.7074(11) 0.0752(5)
O48 O 0.0784(6) 0.9764(12) -0.0048(6)
N3 N -0.1181(6) 1.1426(14) 0.3399(6)
H33 H -0.13390 1.09700 0.32760
H34 H -0.12320 1.14420 0.36910
H35 H -0.0849(11) 1.140(7) 0.338(4)
H36 H -0.133(3) 1.186(3) 0.328(2)
C11 C 0.3289(9) 0.8616(18) 0.3793(8)
H37 H 0.34860 0.83080 0.35630
H38 H 0.30830 0.91010 0.36360
C12 C 0.3911(9) 0.4976(16) 0.3461(8)
H39 H 0.406(7) 0.458(12) 0.321(6)
H40 H 0.374(6) 0.466(10) 0.370(4)
C13 C 0.1706(8) 0.6227(19) 0.3621(8)
H41 H 0.15030 0.65530 0.33660
H42 H 0.19100 0.57500 0.34910
N4 N 0.2479(7) 0.7439(15) 0.3630(6)
C14 C 0.2121(9) 0.686(2) 0.3938(8)
H43 H 0.19050 0.72430 0.41230
H44 H 0.23670 0.65070 0.41530
C15 C 0.4099(8) 0.9612(16) 0.3967(7)
H45 H 0.42360 0.93520 0.36960
H46 H 0.44070 0.97400 0.41980
H47 H 0.39030 1.01490 0.38790
C16 C 0.2136(8) 0.8033(16) 0.3312(7)
H48 H 0.18890 0.76700 0.31020
H49 H 0.23850 0.83390 0.31200
C17 C 0.1628(14) 0.955(3) 0.3195(11)
H50 H 0.14720 1.00310 0.33660
H51 H 0.19500 0.97660 0.30510
C18 C 0.1781(8) 0.8721(13) 0.3524(7)
H52 H 0.19790 0.89250 0.38160
H53 H 0.14370 0.84450 0.35980
C19 C 0.3240(9) 0.6264(18) 0.3607(8)
H54 H 0.30680 0.59450 0.38470
H55 H 0.35450 0.66120 0.37610
C20 C 0.3699(9) 0.8967(17) 0.4174(7)
H56 H 0.39100 0.84840 0.43280
H57 H 0.35020 0.92670 0.44070
C21 C 0.2841(7) 0.6837(12) 0.3373(6)
H58 H 0.25900 0.64730 0.31680
H59 H 0.30420 0.72100 0.31720
C22 C 0.348(1) 0.560(2) 0.3277(9)
H60 H 0.31690 0.52510 0.31310
H61 H 0.36300 0.59280 0.30290
C23 C 0.2887(9) 0.7994(18) 0.3993(8)
H62 H 0.26590 0.83350 0.41870
H63 H 0.31040 0.75810 0.41970
C24 C 0.1322(9) 0.589(2) 0.3945(7)
H64 H 0.11160 0.63740 0.40630
H65 H 0.15370 0.56070 0.42100
C25 C 0.1197(10) 0.9148(15) 0.2841(10)
H66 H 0.13690 0.89920 0.25650
H67 H 0.09020 0.95640 0.27610
H68 H 0.10460 0.86270 0.29720
C26 C 0.0904(10) 0.5211(17) 0.3706(9)
H69 H 0.06590 0.55030 0.34690
H70 H 0.06880 0.49590 0.39360
H71 H 0.11060 0.47530 0.35650
C27 C -0.3275(8) 1.3638(15) 0.1399(7)
H72 H -0.31090 1.39430 0.11500
H73 H -0.35890 1.32910 0.12610
N5 N -0.2508(7) 1.2475(14) 0.1346(6)
C28 C -0.4103(9) 1.0313(18) 0.0992(9)
H74 H -0.43460 1.01090 0.07270
H75 H -0.43200 1.06030 0.12100
H76 H -0.39100 0.98180 0.11430
C29 C -0.3461(9) 1.4286(19) 0.1747(9)
H77 H -0.31460 1.46270 0.18900
H78 H -0.36360 1.39840 0.19920
C30 C -0.3256(9) 1.1347(15) 0.1214(7)
H79 H -0.34500 1.16580 0.14460
H80 H -0.30340 1.08810 0.13740
C31 C -0.1435(5) 1.0685(10) 0.1825(4)
H81 H -0.10820 1.04770 0.17290
H82 H -0.13540 1.09550 0.21310
C32 C -0.1662(6) 1.1421(10) 0.1475(5)
C33 C -0.0909(7) 1.4683(16) 0.1295(7)
H83 H -0.06540 1.48990 0.10850
H84 H -0.07040 1.43930 0.15560
H85 H -0.11160 1.51680 0.14060
C34 C -0.3898(8) 1.4903(14) 0.1448(7)
H86 H -0.37330 1.51270 0.11810
H87 H -0.39990 1.53870 0.16390
H88 H -0.42270 1.45680 0.13440
C35 C -0.1785(6) 0.9927(10) 0.1876(5)
H89 H -0.18320 0.96060 0.15860
H90 H -0.21440 1.01180 0.19570
H91 H -0.16120 0.95530 0.21200
C36 C -0.2823(5) 1.3021(10) 0.1688(5)
H92 H -0.25600 1.33820 0.18840
H93 H -0.30090 1.26290 0.18900
C37 C -0.3696(9) 1.0932(16) 0.0834(9)
H94 H -0.39010 1.14110 0.06720
H95 H -0.34930 1.06300 0.06060
C38 C -0.1303(8) 1.4046(16) 0.1043(8)
H96 H -0.10860 1.35780 0.09180
H97 H -0.15040 1.43480 0.07790
C39 C -0.2120(7) 1.3012(17) 0.1081(7)
H98 H -0.18980 1.26060 0.09160
H99 H -0.23480 1.33510 0.08460
C40 C -0.2144(8) 1.1869(19) 0.1704(7)
H100 H -0.201(5) 1.225(8) 0.196(3)
C41 C -0.1739(9) 1.3618(18) 0.1344(8)
H101 H -0.15400 1.33030 0.16050
H102 H -0.19550 1.40830 0.14720
C42 C -0.2877(8) 1.1979(17) 0.0992(6)
H103 H -0.26480 1.16510 0.07920
H104 H -0.31030 1.23940 0.07960
C43 C -0.0706(7) 1.4429(13) 0.3717(6)
H105 H -0.10780 1.45230 0.35680
H106 H -0.04390 1.46320 0.35140
H107 H -0.06580 1.47500 0.40070
C44 C 0.1113(8) 1.2076(19) 0.4001(8)
H108 H 0.07850 1.21540 0.37770
H109 H 0.12170 1.14570 0.40020
N6 N 0.0439(7) 1.2052(14) 0.4617(6)
C45 C -0.0075(9) 1.2370(17) 0.4259(8)
H110 H -0.00570 1.20660 0.39630
H111 H -0.04200 1.21910 0.43810
C46 C 0.0404(9) 1.2456(18) 0.5109(8)
H112 H 0.07240 1.22470 0.53150
H113 H 0.04400 1.30910 0.50840
C47 C 0.0278(9) 1.1854(18) 0.6188(8)
H114 H 0.00920 1.12910 0.61670
H115 H 0.03090 1.20550 0.65080
H116 H 0.06440 1.17960 0.60870
C48 C -0.0621(9) 1.3480(16) 0.3811(9)
H117 H -0.05700 1.31760 0.35210
H118 H -0.09490 1.32360 0.39340
C49 C 0.0808(9) 0.9646(17) 0.4920(7)
H119 H 0.04320 0.94140 0.49160
H120 H 0.10290 0.94040 0.51930
C50 C -0.0101(8) 1.3329(15) 0.4168(8)
H121 H 0.02360 1.35270 0.40390
H122 H -0.01370 1.36510 0.44560
C51 C -0.0062(9) 1.2520(16) 0.5876(7)
H123 H 0.01200 1.30920 0.59100
H124 H -0.04300 1.25770 0.59820
C52 C 0.1070(11) 0.933(2) 0.4458(9)
H125 H 0.08240 0.94900 0.41860
H126 H 0.11140 0.86960 0.44660
H127 H 0.14280 0.96010 0.44440
C53 C 0.1603(10) 1.264(2) 0.3847(9)
H128 H 0.19360 1.25670 0.40660
H129 H 0.15020 1.32620 0.38360
C54 C 0.0979(7) 1.2330(16) 0.4468(7)
H130 H 0.09970 1.29690 0.44880
H131 H 0.12720 1.21000 0.46940
C55 C 0.0790(9) 1.0615(16) 0.4964(8)
H132 H 0.07020 1.07620 0.52780
H133 H 0.11590 1.08490 0.49290
C56 C -0.0128(8) 1.2258(17) 0.5346(7)
H134 H -0.02120 1.16320 0.53170
H135 H -0.04400 1.25800 0.51850
C57 C 0.0395(9) 1.1043(17) 0.4633(9)
H136 H 0.00210 1.08880 0.47050
H137 H 0.04390 1.08130 0.43240
C58 C 0.1724(9) 1.2279(16) 0.3303(7)
H138 H 0.13780 1.20810 0.31370
H139 H 0.19860 1.17990 0.33330
H140 H 0.18740 1.27520 0.31320
C59 C 0.4662(8) 1.2499(13) 0.2755(6)
H141 H 0.47860 1.21350 0.25110
H142 H 0.48080 1.30850 0.27290
H143 H 0.42610 1.25200 0.27230
C60 C 0.5181(9) 1.1918(17) 0.5823(8)
H144 H 0.50050 1.13410 0.58210
H145 H 0.55630 1.18350 0.57500
C61 C 0.4584(10) 1.2621(19) 0.3627(8)
H146 H 0.46890 1.32400 0.36310
H147 H 0.41800 1.25780 0.35680
C62 C 0.6145(8) 1.4952(15) 0.4485(8)
H148 H 0.62320 1.47800 0.41790
H149 H 0.63820 1.46370 0.47190
H150 H 0.62040 1.55750 0.45260
C63 C 0.5534(8) 1.4734(14) 0.4536(8)
H151 H 0.54340 1.49870 0.48270
H152 H 0.53000 1.50110 0.42810
N7 N 0.4611(6) 1.2638(13) 0.4531(6)
C64 C 0.3686(7) 1.1748(16) 0.4476(7)
H153 H 0.38220 1.13680 0.47350
H154 H 0.37680 1.14710 0.41850
C65 C 0.5192(9) 1.2312(18) 0.6315(8)
H155 H 0.54260 1.28270 0.63380
H156 H 0.53370 1.18840 0.65430
H157 H 0.48190 1.24730 0.63730
C66 C 0.4856(9) 1.2513(16) 0.5426(8)
H158 H 0.44650 1.25560 0.54810
H159 H 0.50130 1.31040 0.54400
C67 C 0.4900(8) 1.2130(15) 0.4961(8)
H160 H 0.47450 1.15390 0.49580
H161 H 0.52940 1.20740 0.49200
C68 C 0.4801(7) 1.3619(15) 0.4565(7)
H162 H 0.45930 1.39490 0.43140
H163 H 0.47060 1.38600 0.48600
C69 C 0.5409(9) 1.3759(15) 0.4535(9)
H164 H 0.55160 1.34940 0.42490
H165 H 0.56240 1.34780 0.48000
C70 C 0.3976(7) 1.2677(15) 0.4530(8)
H166 H 0.38240 1.30540 0.42740
H167 H 0.38880 1.29440 0.48210
C71 C 0.2723(8) 1.1046(15) 0.4393(7)
H168 H 0.27700 1.08280 0.40850
H169 H 0.23330 1.11400 0.44200
H170 H 0.28690 1.06220 0.46230
C72 C 0.4792(8) 1.2179(14) 0.4100(7)
H171 H 0.46560 1.15750 0.40950
H172 H 0.51980 1.21560 0.41280
C73 C 0.3030(7) 1.1893(17) 0.4472(7)
H173 H 0.29510 1.21440 0.47690
H174 H 0.29020 1.23070 0.42250
C74 C 0.4875(11) 1.211(2) 0.3239(8)
H175 H 0.52780 1.21690 0.32950
H176 H 0.47830 1.14840 0.32480
C75 C -0.4124(5) 1.5127(8) 0.2937(5)
H177 H -0.41960 1.52190 0.26010
H178 H -0.40120 1.45170 0.29910
C76 C -0.2181(5) 1.5695(10) 0.2658(5)
H179 H -0.21800 1.50540 0.26550
H180 H -0.23030 1.59010 0.23440
C77 C -0.1253(9) 1.559(2) 0.2426(9)
H181 H -0.12930 1.49510 0.24310
H182 H -0.13880 1.57970 0.21140
C78 C -0.2225(6) 1.4996(8) 0.3641(4)
H183 H -0.25130 1.45490 0.35880
H184 H -0.19580 1.49230 0.34120
C79 C -0.0670(12) 1.5829(19) 0.2536(11)
H185 H -0.04570 1.56200 0.22930
H186 H -0.05280 1.55660 0.28300
H187 H -0.06380 1.64590 0.25590
C80 C -0.1936(5) 1.4948(8) 0.4139(4)
H188 H -0.17510 1.43810 0.41880
H189 H -0.16530 1.54060 0.41840
C81 C -0.4654(5) 1.5321(10) 0.3173(4)
H190 H -0.49630 1.50030 0.30140
H191 H -0.47310 1.59430 0.31580
H192 H -0.45990 1.51370 0.34950
C82 C -0.2497(7) 1.5998(11) 0.3615(6)
H193 H -0.22370 1.64420 0.37490
H194 H -0.28440 1.60310 0.37600
C83 C -0.3647(11) 1.5755(17) 0.3145(8)
H195 H -0.37510 1.63680 0.30910
H196 H -0.35630 1.56600 0.34800
C84 C -0.2965(9) 1.7281(17) 0.2423(7)
H197 H -0.27520 1.70500 0.21810
H198 H -0.33480 1.70740 0.23640
C85 C -0.2342(8) 1.506(2) 0.4479(9)
H199 H -0.25220 1.56250 0.44320
H200 H -0.21540 1.50320 0.47910
H201 H -0.26180 1.46020 0.44380
C86 C -0.2696(10) 1.6979(18) 0.2928(8)
H202 H -0.23390 1.72770 0.29890
H203 H -0.29350 1.71980 0.31550
C87 C -0.1611(6) 1.6031(11) 0.2810(6)
H204 H -0.14810 1.58350 0.31250
H205 H -0.15970 1.66700 0.27980
C88 C -0.3177(9) 1.552(2) 0.2897(9)
H206 H -0.32890 1.55930 0.25640
H207 H -0.31000 1.48980 0.29510
C89 C -0.3227(12) 1.862(2) 0.1961(9)
H208 H -0.30110 1.84590 0.17110
H209 H -0.32480 1.92560 0.19780
H210 H -0.35980 1.83850 0.19010
N8 N -0.2601(8) 1.6053(14) 0.3022(8)
C90 C -0.2945(9) 1.8257(16) 0.2432(7)
H211 H -0.25590 1.84540 0.24800
H212 H -0.31390 1.84760 0.26890
C91 C 0.0823(10) 1.4297(18) 0.0011(7)
H213 H 0.07080 1.41980 0.03220
H214 H 0.12020 1.40800 0.00040
C92 C -0.0041(11) 1.238(2) 0.0851(8)
H215 H 0.01540 1.18190 0.08680
H216 H -0.04000 1.22900 0.09700
C93 C 0.0787(9) 1.5291(16) -0.0117(8)
H217 H 0.03960 1.54570 -0.01770
H218 H 0.09480 1.56320 0.01500
C94 C -0.0079(7) 1.2568(13) -0.0705(6)
H219 H -0.00960 1.29380 -0.09820
H220 H -0.04170 1.26760 -0.05550
C95 C -0.0078(9) 1.1614(16) -0.0857(6)
H221 H -0.00310 1.12330 -0.05840
H222 H 0.02310 1.15100 -0.10430
C96 C 0.0300(9) 1.3048(18) 0.1171(6)
H223 H 0.06770 1.30710 0.10880
H224 H 0.03030 1.28670 0.14920
H225 H 0.01320 1.36220 0.11310
C97 C 0.0396(9) 1.3806(16) -0.0387(8)
H226 H 0.00180 1.39960 -0.03500
H227 H 0.04830 1.40020 -0.06940
C98 C 0.1562(9) 1.222(2) -0.1189(10)
H228 H 0.18530 1.21970 -0.09280
H229 H 0.14040 1.16280 -0.12200
C99 C -0.0648(7) 1.0521(12) -0.1410(6)
H230 H -0.03170 1.04760 -0.15700
H231 H -0.09740 1.04800 -0.16330
H232 H -0.06510 1.00500 -0.11860
C100 C 0.0401(7) 1.2488(15) 0.0115(6)
H233 H 0.07090 1.27470 0.03140
H234 H 0.04620 1.18550 0.01090
C101 C 0.1824(7) 1.2365(13) -0.1582(6)
H235 H 0.20200 1.18410 -0.16590
H236 H 0.20860 1.28410 -0.15250
H237 H 0.15510 1.25170 -0.18380
C102 C 0.1068(9) 1.5521(18) -0.0521(8)
H238 H 0.08540 1.53080 -0.08000
H239 H 0.14330 1.52570 -0.04930
H240 H 0.11030 1.61520 -0.05390
C103 C -0.0648(10) 1.140(2) -0.1157(9)
H241 H -0.09450 1.13990 -0.09520
H242 H -0.07300 1.18660 -0.13860
N9 N 0.0411(7) 1.2846(13) -0.0378(6)
C104 C -0.0142(8) 1.2664(18) 0.0335(8)
H243 H -0.04480 1.23280 0.01740
H244 H -0.02370 1.32870 0.03130
C105 C 0.0978(9) 1.2487(18) -0.0542(8)
H245 H 0.12840 1.26660 -0.03140
H246 H 0.09670 1.18470 -0.05440
C106 C 0.1104(9) 1.282(2) -0.1040(7)
H247 H 0.07700 1.27740 -0.12610
H248 H 0.12280 1.34250 -0.10260
O49 O 0.0000(3) 0.9495(4) 0.3439(2)
H249 H -0.03390 0.93330 0.34360
O50 O 0.3299(5) 1.6639(9) 0.1717(4)
H250 H 0.30240 1.65130 0.18730
Br1 Br 0.0023(5) 0.9440(16) 0.1709(5)
C107 C 0.3675(8) 1.404(2) 0.1825(10)
H251 H 0.35860 1.42100 0.14990
H252 H 0.36950 1.33980 0.18320
C108 C 0.0636(7) 1.3927(19) 0.2540(9)
H253 H 0.04320 1.39450 0.22340
H254 H 0.04330 1.42450 0.27580
H255 H 0.06830 1.33250 0.26410
C109 C 0.2453(6) 1.4771(8) 0.1148(4)
H256 H 0.28310 1.49910 0.12250
H257 H 0.22040 1.52260 0.12430
C110 C 0.1263(10) 1.439(2) 0.2520(12)
H258 H 0.12180 1.49750 0.23820
H259 H 0.14470 1.44550 0.28350
C111 C 0.2330(6) 1.5513(9) 0.0334(5)
H260 H 0.22990 1.53860 0.00040
H261 H 0.26640 1.58500 0.04190
H262 H 0.20100 1.58470 0.04050
C112 C 0.2387(6) 1.3952(9) 0.1487(5)
H263 H 0.19880 1.38850 0.15040
H264 H 0.25040 1.34370 0.13210
C113 C 0.4278(10) 1.4408(15) 0.1995(8)
H265 H 0.45550 1.40630 0.21560
C114 C 0.2936(11) 1.2634(17) 0.2541(8)
H266 H 0.27070 1.29050 0.27610
H267 H 0.33120 1.28720 0.26020
C115 C 0.2955(12) 1.164(2) 0.2623(8)
H268 H 0.25740 1.14190 0.25780
H269 H 0.31550 1.13740 0.23810
C116 C 0.3176(10) 1.433(2) 0.2101(10)
H270 H 0.32830 1.42320 0.24330
H271 H 0.31150 1.49540 0.20540
C117 C 0.3216(11) 1.131(2) 0.3088(8)
H272 H 0.31810 1.06750 0.31000
H273 H 0.30300 1.15660 0.33350
H274 H 0.36050 1.14650 0.31280
N10 N 0.2649(8) 1.3868(15) 0.1970(8)
C118 C 0.1583(9) 1.3888(18) 0.2261(8)
H275 H 0.13830 1.38050 0.19530
H276 H 0.16290 1.33120 0.24070
C119 C 0.2233(7) 1.4302(12) 0.2193(6)
H277 H 0.21690 1.48610 0.20300
H278 H 0.24020 1.44440 0.25060
C120 C 0.2715(10) 1.2861(16) 0.2071(8)
H279 H 0.23510 1.25840 0.20060
H280 H 0.29580 1.26120 0.18550
C121 C 0.2355(10) 1.4726(18) 0.0585(8)
H281 H 0.26530 1.43720 0.04790
H282 H 0.20080 1.44110 0.05010
C122 C 0.4363(10) 1.5329(15) 0.1883(9)
H283 H 0.43190 1.54050 0.15480
H284 H 0.47330 1.55060 0.20060
H285 H 0.40920 1.56870 0.20200
O51 O 0.4313(2) 0.9304(4) 0.2441(2)
H286 H 0.46000 0.92270 0.26410
H287 H 0.41370 0.97550 0.25170
O52 O 0.1752(5) 1.0109(11) 0.1850(5)
H288 H 0.14960 0.97200 0.18280
H289 H 0.16000 1.06070 0.18670
Br2 Br 0.5754(11) 1.093(2) 0.2473(11)
C123 C 0.4793(10) 1.2680(18) -0.0907(8)
H290 H 0.46500 1.32790 -0.09150
H291 H 0.51980 1.27200 -0.08770
C124 C 0.4612(9) 1.2268(17) -0.1372(8)
H292 H 0.42100 1.23330 -0.14380
H293 H 0.46950 1.16420 -0.13540
C125 C 0.4857(9) 1.2385(18) 0.0448(8)
H294 H 0.44690 1.24180 0.05120
H295 H 0.49700 1.17700 0.04650
C126 C 0.5539(10) 1.0172(18) -0.0464(9)
H296 H 0.53090 0.99100 -0.07250
H297 H 0.54270 0.99180 -0.01770
C127 C 0.3058(7) 1.2990(19) -0.0532(8)
H298 H 0.29680 1.27190 -0.02420
H299 H 0.29350 1.25920 -0.07860
C128 C 0.4797(8) 1.1317(16) -0.0458(7)
H300 H 0.46020 1.10340 -0.07310
H301 H 0.46740 1.10350 -0.01830
C129 C 0.4911(9) 1.2743(16) -0.0054(8)
H302 H 0.47680 1.33430 -0.00710
H303 H 0.53060 1.27740 -0.00960
C130 C 0.5437(8) 1.1140(16) -0.0461(8)
H304 H 0.55690 1.14070 -0.07370
H305 H 0.56410 1.14030 -0.01860
C131 C 0.5176(9) 1.2568(16) 0.1303(8)
H306 H 0.52690 1.19520 0.13210
H307 H 0.48040 1.26530 0.13890
H308 H 0.54370 1.28940 0.15140
C132 C 0.2731(9) 1.3854(18) -0.0603(9)
H309 H 0.28190 1.41320 -0.08870
H310 H 0.28320 1.42410 -0.03420
H311 H 0.23370 1.37320 -0.06240
C133 C 0.4891(9) 1.2666(19) -0.1771(8)
H312 H 0.47630 1.32710 -0.18100
H313 H 0.52900 1.26890 -0.16750
C134 C 0.6152(9) 0.9942(17) -0.0503(7)
H314 H 0.62940 1.03120 -0.07350
H315 H 0.61800 0.93340 -0.05930
H316 H 0.63660 1.00350 -0.02050
C135 C 0.4814(8) 1.2237(14) -0.2242(6)
H317 H 0.50230 1.25550 -0.24550
H318 H 0.44240 1.22410 -0.23570
H319 H 0.49450 1.16390 -0.22160
N11 N 0.4626(7) 1.2243(12) -0.0458(6)
C136 C 0.5206(9) 1.2893(15) 0.0806(7)
H320 H 0.50900 1.35070 0.07870
H321 H 0.55920 1.28670 0.07360
C137 C 0.3675(8) 1.3087(18) -0.0510(8)
H322 H 0.37660 1.33690 -0.07970
H323 H 0.38010 1.34720 -0.02510
C138 C 0.3970(8) 1.2270(16) -0.0454(8)
H324 H 0.38110 1.18780 -0.07010
H325 H 0.38850 1.20150 -0.01590
Br3 Br 0.19169(10) 1.8099(2) 0.71298(8)
O53 O 0.4663(6) 1.0827(11) 0.2008(5)
H326 H 0.47050 1.05850 0.17440
H327 H 0.44560 1.12770 0.19610
Br4 Br 0.19134(10) 1.6794(2) 0.21347(9)
O54 O -0.1750(6) 0.9818(12) 0.3155(5)
H328 H -0.15590 0.94850 0.29940
O55 O -0.0040(2) 1.1218(4) 0.3192(2)
H329 H -0.02450 1.11900 0.29300
Br5 Br 0.26974(11) 1.44466(19) 0.43099(8)
O56 O 0.1165(6) 0.8515(10) 0.1625(5)
H330 H 0.14910 0.83250 0.17180
H331 H 0.11500 0.86430 0.13340
O57 O 0.0149(7) 1.1626(12) 0.2278(6)
Br6 Br 0.27006(11) 1.0442(2) -0.06888(9)
O58 O -0.1286(6) 0.8212(13) 0.2942(5)
H332 H -0.09550 0.83070 0.28670
H333 H -0.12770 0.81920 0.32420
O59 O -0.3162(5) 1.329(1) 0.3324(4)
H334 H -0.31350 1.38500 0.32910
H335 H -0.29730 1.31340 0.35800
O60 O 0.1276(6) 1.1657(11) 0.2044(5)
N12 N 0.0680(3) 1.8010(5) 0.7633(3)
H336 H 0.06500 1.85660 0.76430
H337 H 0.09860 1.78750 0.75240
H338 H 0.078(3) 1.790(5) 0.7879(8)
H339 H 0.0478(14) 1.790(4) 0.7510(18)
O61 O 0.5365(6) 0.9021(12) 0.2997(6)
O62 O -0.0137(6) 0.8209(14) 0.2736(6)
H340 H 0.01480 0.78720 0.27510
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
O1 Mo3 1.720 1_555 1_555
N1 H1 0.890 1_555 1_555
H2 N1 0.889 1_555 1_555
H3 N1 0.891 1_555 1_555
C1 N1 1.401 1_555 1_555
O2 Mo3 1.942 1_555 1_555
O3 Mo6 1.749 1_555 1_555
C2 C1 1.456 1_555 1_555
H4 C2 0.972 1_555 1_555
H5 C2 0.970 1_555 1_555
Mo1 O4 1.915 1_555 1_555
O4 Mo2 1.950 1_555 1_555
Mo2 O5 2.273 1_555 1_555
Mo3 O10 2.279 1_555 1_555
O5 H6 0.980 1_555 1_555
Mo4 O2 1.925 1_555 1_555
O6 Mo5 1.723 1_555 1_555
O7 Mo1 2.357 1_555 1_555
O8 Mo2 1.715 1_555 1_555
O9 Mo2 1.739 1_555 1_555
Mo5 O5 2.320 1_555 1_555
Mo6 O7 2.456 1_555 1_555
Cr1 O5 1.951 1_555 1_555
O10 Mo5 2.293 1_555 1_555
H7 O10 0.981 1_555 1_555
O11 Mo5 1.742 1_555 1_555
O12 Mo2 1.937 1_555 1_555
O13 Mo6 1.722 1_555 1_555
O14 Mo3 2.423 1_555 1_555
O15 Mo3 1.950 1_555 1_555
O16 Mo4 1.983 1_555 1_555
O17 Mo1 1.939 1_555 1_555
O18 Mo4 1.726 1_555 1_555
O19 Mo1 2.346 1_555 1_555
H8 O19 0.979 1_555 1_555
O20 Mo4 2.248 1_555 1_555
H9 O20 0.981 1_555 1_555
O21 Mo1 1.785 1_555 1_555
O22 Mo1 1.691 1_555 1_555
O23 Mo4 1.707 1_555 1_555
C3 C1 1.692 1_555 1_555
H10 C3 0.972 1_555 1_555
H11 C3 0.971 1_555 1_555
O24 Mo3 1.666 1_555 1_555
C4 C1 1.465 1_555 1_555
H12 C4 0.972 1_555 1_555
H13 C4 0.971 1_555 1_555
C5 C2 1.396 1_555 1_555
H14 C5 0.959 1_555 1_555
H15 C5 0.959 1_555 1_555
H16 C5 0.960 1_555 1_555
C6 H17 0.958 1_555 1_555
H18 C6 0.961 1_555 1_555
H19 C6 0.960 1_555 1_555
N2 H20 0.890 1_555 1_555
H21 N2 0.889 1_555 1_555
H22 N2 0.888 1_555 1_555
Mo7 O27 1.867 1_555 1_555
Mo8 O25 2.008 1_555 1_555
O25 Mo12 1.909 1_555 1_555
O26 Mo11 1.707 1_555 1_555
O27 Mo11 1.985 1_555 1_555
O28 Mo9 1.716 1_555 1_555
Mo9 O29 2.480 1_555 1_555
O29 Mo12 2.368 1_555 1_555
O30 Mo8 2.279 1_555 1_555
H23 O30 0.983 1_555 1_555
Mo10 O30 2.358 1_555 1_555
Mo11 O31 1.912 1_555 1_555
Mo12 O32 1.957 1_555 1_555
O31 Mo10 1.971 1_555 1_555
O32 Mo9 1.882 1_555 1_555
O33 Mo12 1.690 1_555 1_555
Cr2 O29 2.001 1_555 1_555
O34 Mo7 1.955 1_555 1_555
O35 Mo8 1.716 1_555 1_555
O36 Mo9 1.693 1_555 1_555
C7 O29 1.367 1_555 1_555
H24 C7 0.969 1_555 1_555
H25 C7 0.970 1_555 1_555
O37 Mo8 1.657 1_555 1_555
O38 Mo11 1.716 1_555 1_555
O39 Mo10 2.323 1_555 1_555
H26 O39 0.981 1_555 1_555
C8 H27 0.970 1_555 1_555
H28 C8 0.971 1_555 1_555
O40 Mo10 1.707 1_555 1_555
O41 Mo7 1.698 1_555 1_555
O42 Mo8 2.288 1_555 1_555
H29 O42 0.981 1_555 1_555
O43 Mo8 1.917 1_555 1_555
O44 Mo12 1.685 1_555 1_555
C9 C6 1.432 1_555 1_555
H30 C9 0.970 1_555 1_555
H31 C9 0.970 1_555 1_555
O45 Mo7 2.440 1_555 1_555
O46 Mo7 2.271 1_555 1_555
H32 O46 0.981 1_555 1_555
C10 N2 1.602 1_555 1_555
O47 Mo7 1.702 1_555 1_555
O48 Mo10 1.711 1_555 1_555
N3 H33 0.847 1_555 1_555
H34 N3 0.859 1_555 1_555
H35 N3 0.806 1_555 1_555
H36 N3 0.807 1_555 1_555
C11 H37 0.970 1_555 1_555
H38 C11 0.970 1_555 1_555
C12 H39 1.029 1_555 1_555
H40 C12 0.962 1_555 1_555
C13 H41 0.970 1_555 1_555
H42 C13 0.969 1_555 1_555
N4 C14 1.564 1_555 1_555
C14 C13 1.597 1_555 1_555
H43 C14 0.972 1_555 1_555
H44 C14 0.969 1_555 1_555
C15 H45 0.959 1_555 1_555
H46 C15 0.960 1_555 1_555
H47 C15 0.960 1_555 1_555
C16 N4 1.471 1_555 1_555
H48 C16 0.971 1_555 1_555
H49 C16 0.972 1_555 1_555
C17 H50 0.974 1_555 1_555
H51 C17 0.971 1_555 1_555
C18 C16 1.513 1_555 1_555
H52 C18 0.969 1_555 1_555
H53 C18 0.969 1_555 1_555
C19 H54 0.968 1_555 1_555
H55 C19 0.971 1_555 1_555
C20 C11 1.491 1_555 1_555
H56 C20 0.970 1_555 1_555
H57 C20 0.971 1_555 1_555
C21 N4 1.504 1_555 1_555
H58 C21 0.969 1_555 1_555
H59 C21 0.971 1_555 1_555
C22 C12 1.459 1_555 1_555
H60 C22 0.974 1_555 1_555
H61 C22 0.967 1_555 1_555
C23 C11 1.505 1_555 1_555
H62 C23 0.969 1_555 1_555
H63 C23 0.970 1_555 1_555
C24 C13 1.467 1_555 1_555
H64 C24 0.965 1_555 1_555
H65 C24 0.973 1_555 1_555
C25 C17 1.501 1_555 1_555
H66 C25 0.959 1_555 1_555
H67 C25 0.958 1_555 1_555
H68 C25 0.961 1_555 1_555
C26 C24 1.547 1_555 1_555
H69 C26 0.959 1_555 1_555
H70 C26 0.960 1_555 1_555
H71 C26 0.960 1_555 1_555
C27 H72 0.970 1_555 1_555
H73 C27 0.969 1_555 1_555
N5 C36 1.540 1_555 1_555
C28 H74 0.960 1_555 1_555
H75 C28 0.961 1_555 1_555
H76 C28 0.961 1_555 1_555
C29 C27 1.500 1_555 1_555
H77 C29 0.971 1_555 1_555
H78 C29 0.970 1_555 1_555
C30 H79 0.972 1_555 1_555
H80 C30 0.971 1_555 1_555
C31 H81 0.971 1_555 1_555
H82 C31 0.969 1_555 1_555
C32 C31 1.560 1_555 1_555
C33 H83 0.960 1_555 1_555
H84 C33 0.958 1_555 1_555
H85 C33 0.960 1_555 1_555
C34 C29 1.588 1_555 1_555
H86 C34 0.960 1_555 1_555
H87 C34 0.961 1_555 1_555
H88 C34 0.960 1_555 1_555
C35 C31 1.439 1_555 1_555
H89 C35 0.959 1_555 1_555
H90 C35 0.961 1_555 1_555
H91 C35 0.960 1_555 1_555
C36 C27 1.597 1_555 1_555
H92 C36 0.970 1_555 1_555
H93 C36 0.970 1_555 1_555
C37 C28 1.460 1_555 1_555
H94 C37 0.968 1_555 1_555
H95 C37 0.970 1_555 1_555
C38 C33 1.485 1_555 1_555
H96 C38 0.970 1_555 1_555
H97 C38 0.969 1_555 1_555
C39 N5 1.501 1_555 1_555
H98 C39 0.969 1_555 1_555
H99 C39 0.970 1_555 1_555
C40 N5 1.573 1_555 1_555
H100 C40 0.962 1_555 1_555
C41 C38 1.565 1_555 1_555
H101 C41 0.970 1_555 1_555
H102 C41 0.969 1_555 1_555
C42 N5 1.481 1_555 1_555
H103 C42 0.971 1_555 1_555
H104 C42 0.971 1_555 1_555
C43 H105 0.960 1_555 1_555
H106 C43 0.960 1_555 1_555
H107 C43 0.960 1_555 1_555
C44 H108 0.971 1_555 1_555
H109 C44 0.970 1_555 1_555
N6 C45 1.596 1_555 1_555
C45 H110 0.970 1_555 1_555
H111 C45 0.971 1_555 1_555
C46 N6 1.548 1_555 1_555
H112 C46 0.972 1_555 1_555
H113 C46 0.969 1_555 1_555
C47 H114 0.962 1_555 1_555
H115 C47 0.962 1_555 1_555
H116 C47 0.958 1_555 1_555
C48 C43 1.473 1_555 1_555
H117 C48 0.969 1_555 1_555
H118 C48 0.969 1_555 1_555
C49 H119 0.968 1_555 1_555
H120 C49 0.971 1_555 1_555
C50 C45 1.476 1_555 1_555
H121 C50 0.972 1_555 1_555
H122 C50 0.970 1_555 1_555
C51 C47 1.527 1_555 1_555
H123 C51 0.971 1_555 1_555
H124 C51 0.968 1_555 1_555
C52 C49 1.598 1_555 1_555
H125 C52 0.959 1_555 1_555
H126 C52 0.966 1_555 1_555
H127 C52 0.958 1_555 1_555
C53 C44 1.555 1_555 1_555
H128 C53 0.970 1_555 1_555
H129 C53 0.973 1_555 1_555
C54 C44 1.460 1_555 1_555
H130 C54 0.970 1_555 1_555
H131 C54 0.970 1_555 1_555
C55 C49 1.474 1_555 1_555
H132 C55 0.972 1_555 1_555
H133 C55 0.970 1_555 1_555
C56 C46 1.538 1_555 1_555
H134 C56 0.971 1_555 1_555
H135 C56 0.970 1_555 1_555
C57 N6 1.533 1_555 1_555
H136 C57 0.971 1_555 1_555
H137 C57 0.968 1_555 1_555
C58 C53 1.706 1_555 1_555
H138 C58 0.962 1_555 1_555
H139 C58 0.960 1_555 1_555
H140 C58 0.959 1_555 1_555
C59 H141 0.962 1_555 1_555
H142 C59 0.960 1_555 1_555
H143 C59 0.959 1_555 1_555
C60 H144 0.971 1_555 1_555
H145 C60 0.970 1_555 1_555
C61 H146 0.971 1_555 1_555
H147 C61 0.970 1_555 1_555
C62 H148 0.959 1_555 1_555
H149 C62 0.960 1_555 1_555
H150 C62 0.960 1_555 1_555
C63 C62 1.526 1_555 1_555
H151 C63 0.971 1_555 1_555
H152 C63 0.970 1_555 1_555
N7 C67 1.554 1_555 1_555
C64 H153 0.969 1_555 1_555
H154 C64 0.972 1_555 1_555
C65 C60 1.529 1_555 1_555
H155 C65 0.960 1_555 1_555
H156 C65 0.960 1_555 1_555
H157 C65 0.960 1_555 1_555
C66 C60 1.591 1_555 1_555
H158 C66 0.971 1_555 1_555
H159 C66 0.971 1_555 1_555
C67 C66 1.467 1_555 1_555
H160 C67 0.969 1_555 1_555
H161 C67 0.970 1_555 1_555
C68 N7 1.554 1_555 1_555
H162 C68 0.971 1_555 1_555
H163 C68 0.970 1_555 1_555
C69 C63 1.507 1_555 1_555
H164 C69 0.971 1_555 1_555
H165 C69 0.971 1_555 1_555
C70 N7 1.526 1_555 1_555
H166 C70 0.971 1_555 1_555
H167 C70 0.970 1_555 1_555
C71 H168 0.960 1_555 1_555
H169 C71 0.959 1_555 1_555
H170 C71 0.960 1_555 1_555
C72 C61 1.548 1_555 1_555
H171 C72 0.971 1_555 1_555
H172 C72 0.971 1_555 1_555
C73 C64 1.590 1_555 1_555
H173 C73 0.969 1_555 1_555
H174 C73 0.971 1_555 1_555
C74 C59 1.545 1_555 1_555
H175 C74 0.969 1_555 1_555
H176 C74 0.974 1_555 1_555
C75 H177 0.971 1_555 1_555
H178 C75 0.970 1_555 1_555
C76 H179 0.971 1_555 1_555
H180 C76 0.969 1_555 1_555
C77 H181 0.973 1_555 1_555
H182 C77 0.971 1_555 1_555
C78 H183 0.969 1_555 1_555
H184 C78 0.971 1_555 1_555
C79 C77 1.449 1_555 1_555
H185 C79 0.960 1_555 1_555
H186 C79 0.962 1_555 1_555
H187 C79 0.959 1_555 1_555
C80 C78 1.523 1_555 1_555
H188 C80 0.970 1_555 1_555
H189 C80 0.970 1_555 1_555
C81 C75 1.531 1_555 1_555
H190 C81 0.959 1_555 1_555
H191 C81 0.960 1_555 1_555
H192 C81 0.960 1_555 1_555
C82 C78 1.651 1_555 1_555
H193 C82 0.970 1_555 1_555
H194 C82 0.971 1_555 1_555
C83 C75 1.559 1_555 1_555
H195 C83 0.970 1_555 1_555
H196 C83 0.971 1_555 1_555
C84 H197 0.969 1_555 1_555
H198 C84 0.970 1_555 1_555
C85 C80 1.459 1_555 1_555
H199 C85 0.962 1_555 1_555
H200 C85 0.960 1_555 1_555
H201 C85 0.958 1_555 1_555
C86 C84 1.590 1_555 1_555
H202 C86 0.969 1_555 1_555
H203 C86 0.970 1_555 1_555
C87 C76 1.483 1_555 1_555
H204 C87 0.971 1_555 1_555
H205 C87 0.969 1_555 1_555
C88 C83 1.440 1_555 1_555
H206 C88 0.971 1_555 1_555
H207 C88 0.969 1_555 1_555
C89 H208 0.959 1_555 1_555
H209 C89 0.966 1_555 1_555
H210 C89 0.959 1_555 1_555
N8 C76 1.618 1_555 1_555
C90 C84 1.479 1_555 1_555
H211 C90 0.970 1_555 1_555
H212 C90 0.970 1_555 1_555
C91 H213 0.972 1_555 1_555
H214 C91 0.970 1_555 1_555
C92 H215 0.969 1_555 1_555
H216 C92 0.969 1_555 1_555
C93 C91 1.550 1_555 1_555
H217 C93 0.970 1_555 1_555
H218 C93 0.970 1_555 1_555
C94 H219 0.969 1_555 1_555
H220 C94 0.971 1_555 1_555
C95 C94 1.509 1_555 1_555
H221 C95 0.969 1_555 1_555
H222 C95 0.971 1_555 1_555
C96 C92 1.543 1_555 1_555
H223 C96 0.961 1_555 1_555
H224 C96 0.959 1_555 1_555
H225 C96 0.960 1_555 1_555
C97 C91 1.632 1_555 1_555
H226 C97 0.969 1_555 1_555
H227 C97 0.972 1_555 1_555
C98 H228 0.970 1_555 1_555
H229 C98 0.974 1_555 1_555
C99 H230 0.961 1_555 1_555
H231 C99 0.960 1_555 1_555
H232 C99 0.960 1_555 1_555
C100 H233 0.969 1_555 1_555
H234 C100 0.970 1_555 1_555
C101 C98 1.364 1_555 1_555
H235 C101 0.960 1_555 1_555
H236 C101 0.960 1_555 1_555
H237 C101 0.960 1_555 1_555
C102 C93 1.442 1_555 1_555
H238 C102 0.960 1_555 1_555
H239 C102 0.959 1_555 1_555
H240 C102 0.961 1_555 1_555
C103 C95 1.573 1_555 1_555
H241 C103 0.970 1_555 1_555
H242 C103 0.970 1_555 1_555
N9 C94 1.487 1_555 1_555
C104 C92 1.535 1_555 1_555
H243 C104 0.970 1_555 1_555
H244 C104 0.971 1_555 1_555
C105 N9 1.583 1_555 1_555
H245 C105 0.970 1_555 1_555
H246 C105 0.970 1_555 1_555
C106 C98 1.522 1_555 1_555
H247 C106 0.972 1_555 1_555
H248 C106 0.963 1_555 1_555
O49 H249 0.850 1_555 1_555
O50 H250 0.857 1_555 1_555
C107 H251 0.971 1_555 1_555
H252 C107 0.974 1_555 1_555
C108 H253 0.960 1_555 1_555
H254 C108 0.961 1_555 1_555
H255 C108 0.960 1_555 1_555
C109 H256 0.971 1_555 1_555
H257 C109 0.970 1_555 1_555
C110 C108 1.668 1_555 1_555
H258 C110 0.972 1_555 1_555
H259 C110 0.968 1_555 1_555
C111 H260 0.961 1_555 1_555
H261 C111 0.961 1_555 1_555
H262 C111 0.960 1_555 1_555
C112 C109 1.594 1_555 1_555
H263 C112 0.970 1_555 1_555
H264 C112 0.970 1_555 1_555
C113 C107 1.581 1_555 1_555
H265 C113 0.930 1_555 1_555
C114 H266 0.970 1_555 1_555
H267 C114 0.971 1_555 1_555
C115 C114 1.524 1_555 1_555
H268 C115 0.970 1_555 1_555
H269 C115 0.971 1_555 1_555
C116 C107 1.566 1_555 1_555
H270 C116 0.971 1_555 1_555
H271 C116 0.964 1_555 1_555
C117 C115 1.499 1_555 1_555
H272 C117 0.966 1_555 1_555
H273 C117 0.958 1_555 1_555
H274 C117 0.959 1_555 1_555
N10 C112 1.466 1_555 1_555
C118 C110 1.356 1_555 1_555
H275 C118 0.968 1_555 1_555
H276 C118 0.969 1_555 1_555
C119 N10 1.404 1_555 1_555
H277 C119 0.971 1_555 1_555
H278 C119 0.970 1_555 1_555
C120 C114 1.437 1_555 1_555
H279 C120 0.970 1_555 1_555
H280 C120 0.970 1_555 1_555
C121 C109 1.608 1_555 1_555
H281 C121 0.968 1_555 1_555
H282 C121 0.969 1_555 1_555
C122 C113 1.451 1_555 1_555
H283 C122 0.962 1_555 1_555
H284 C122 0.960 1_555 1_555
H285 C122 0.962 1_555 1_555
O51 H286 0.858 1_555 1_555
H287 O51 0.844 1_555 1_555
O52 H288 0.849 1_555 1_555
H289 O52 0.842 1_555 1_555
C123 H290 0.970 1_555 1_555
H291 C123 0.970 1_555 1_555
C124 C123 1.495 1_555 1_555
H292 C124 0.970 1_555 1_555
H293 C124 0.969 1_555 1_555
C125 H294 0.970 1_555 1_555
H295 C125 0.970 1_555 1_555
C126 H296 0.968 1_555 1_555
H297 C126 0.971 1_555 1_555
C127 H298 0.971 1_555 1_555
H299 C127 0.967 1_555 1_555
C128 H300 0.969 1_555 1_555
H301 C128 0.969 1_555 1_555
C129 C125 1.556 1_555 1_555
H302 C129 0.971 1_555 1_555
H303 C129 0.970 1_555 1_555
C130 C126 1.487 1_555 1_555
H304 C130 0.971 1_555 1_555
H305 C130 0.969 1_555 1_555
C131 H306 0.959 1_555 1_555
H307 C131 0.960 1_555 1_555
H308 C131 0.961 1_555 1_555
C132 C127 1.529 1_555 1_555
H309 C132 0.959 1_555 1_555
H310 C132 0.961 1_555 1_555
H311 C132 0.960 1_555 1_555
C133 C124 1.510 1_555 1_555
H312 C133 0.969 1_555 1_555
H313 C133 0.970 1_555 1_555
C134 C126 1.529 1_555 1_555
H314 C134 0.959 1_555 1_555
H315 C134 0.961 1_555 1_555
H316 C134 0.960 1_555 1_555
C135 C133 1.492 1_555 1_555
H317 C135 0.959 1_555 1_555
H318 C135 0.960 1_555 1_555
H319 C135 0.959 1_555 1_555
N11 C123 1.537 1_555 1_555
C136 C125 1.473 1_555 1_555
H320 C136 0.971 1_555 1_555
H321 C136 0.970 1_555 1_555
C137 C127 1.484 1_555 1_555
H322 C137 0.972 1_555 1_555
H323 C137 0.967 1_555 1_555
C138 N11 1.578 1_555 1_555
H324 C138 0.971 1_555 1_555
H325 C138 0.970 1_555 1_555
O53 H326 0.856 1_555 1_555
H327 O53 0.846 1_555 1_555
O54 H328 0.850 1_555 1_555
O55 H329 0.855 1_555 1_555
O56 H330 0.851 1_555 1_555
H331 O56 0.853 1_555 1_555
O58 H332 0.857 1_555 1_555
H333 O58 0.858 1_555 1_555
O59 H334 0.857 1_555 1_555
H335 O59 0.855 1_555 1_555
N12 H336 0.846 1_555 1_555
H337 N12 0.853 1_555 1_555
H338 N12 0.740 1_555 1_555
H339 N12 0.593 1_555 1_555
O62 H340 0.851 1_555 1_555
Mo2 O19 2.290 1_555 1_555
Mo4 O14 2.459 1_555 1_555
O7 Cr1 1.971 1_555 1_555
O7 C4 1.531 1_555 1_555
Mo5 O12 1.911 1_555 1_555
Mo5 O15 1.917 1_555 1_555
Mo6 O16 1.910 1_555 1_555
Mo6 O17 1.862 1_555 1_555
Mo6 O20 2.298 1_555 1_555
Cr1 O10 2.010 1_555 1_555
Cr1 O14 1.931 1_555 1_555
Cr1 O19 1.944 1_555 1_555
Cr1 O20 1.997 1_555 1_555
O14 C3 1.402 1_555 1_555
Mo9 O34 1.951 1_555 1_555
Mo9 O46 2.288 1_555 1_555
O30 Cr2 2.001 1_555 1_555
Mo10 O43 1.894 1_555 1_555
Mo11 O39 2.297 1_555 1_555
Mo11 O45 2.409 1_555 1_555
Mo12 O42 2.291 1_555 1_555
Cr2 O39 1.994 1_555 1_555
Cr2 O42 1.984 1_555 1_555
Cr2 O45 1.936 1_555 1_555
Cr2 O46 2.004 1_555 1_555
C7 C10 1.572 1_555 1_555
C8 O45 1.480 1_555 1_555
C8 C10 1.428 1_555 1_555
C9 C10 1.632 1_555 1_555
N4 C23 1.593 1_555 1_555
C15 C20 1.532 1_555 1_555
C17 C18 1.590 1_555 1_555
C19 C21 1.410 1_555 1_555
C19 C22 1.534 1_555 1_555
C30 C37 1.568 1_555 1_555
C30 C42 1.507 1_555 1_555
C32 C40 1.546 1_555 1_555
C39 C41 1.451 1_555 1_555
N6 C54 1.469 1_555 1_555
C48 C50 1.547 1_555 1_555
C51 C56 1.562 1_555 1_555
C55 C57 1.426 1_555 1_555
C61 C74 1.577 1_555 1_555
N7 C72 1.520 1_555 1_555
C64 C70 1.571 1_555 1_555
C68 C69 1.487 1_555 1_555
C71 C73 1.485 1_555 1_555
C77 C87 1.611 1_555 1_555
C82 N8 1.694 1_555 1_555
C86 N8 1.442 1_555 1_555
C88 N8 1.610 1_555 1_555
C89 C90 1.547 1_555 1_555
C97 N9 1.455 1_555 1_555
C99 C103 1.516 1_555 1_555
C100 N9 1.516 1_555 1_555
C100 C104 1.530 1_555 1_555
C105 C106 1.573 1_555 1_555
C111 C121 1.390 1_555 1_555
C116 N10 1.461 1_555 1_555
N10 C120 1.557 1_555 1_555
C118 C119 1.713 1_555 1_555
C128 C130 1.562 1_555 1_555
C128 N11 1.461 1_555 1_555
C129 N11 1.489 1_555 1_555
C131 C136 1.516 1_555 1_555
C137 C138 1.427 1_555 1_555
#END

data_CSD_CIF_ZZZPUS15
_audit_creation_date 2014-03-19
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD ZZZPUS15
_database_code_depnum_ccdc_archive 'CCDC 986784'
_chemical_formula_sum 'C12 H18 N2 O3 S1'
_chemical_formula_moiety
;
C12 H18 N2 O3 S1
;
_journal_coeditor_code "to5064"
_journal_coden_Cambridge 228
_journal_volume 47
_journal_year 2014
_journal_page_first 659
_journal_name_full 'J.Appl.Crystallogr. '
loop_
_publ_author_name
"M.Schreyer"
"L.Guo"
"S.Thirunahari"
"F.Gao"
"M.Garland"
_chemical_name_systematic
;
N-((Butylamino)-carbonyl)-4-methyl-benzenesulfonamide
;
_chemical_name_common
;
tolbutamide II; DrugBank: DB01124
;
_cell_volume   2840.338
_exptl_crystal_colour 'colorless'
_exptl_crystal_density_diffrn 1.265
_exptl_special_details
;
II polymorph
antidiabetic drug
powder data

;
_diffrn_ambient_temperature 298
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.047
_refine_ls_wR_factor_gt 0.047
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P c'
_symmetry_Int_Tables_number 7
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 x,-y,1/2+z
_cell_length_a 9.16849(64)
_cell_length_b 17.1810(22)
_cell_length_c 18.1517(22)
_cell_angle_alpha 90
_cell_angle_beta 96.60665(44)
_cell_angle_gamma 90
_cell_formula_units_Z 8
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
N 0.68
O 0.68
S 1.02
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
S1 S -0.1180(19) 0.05701(84) -0.44507(38)
O1 O 0.0405(19) 0.06913(89) -0.433486(24)
O2 O -0.2102(24) 0.09457(68) -0.50433(69)
N1 N -0.17038(96) 0.0818(10) -0.36352(62)
C1 C -0.1508(20) -0.04356(81) -0.45017(23)
C2 C -0.0375(24) -0.09448(86) -0.42685(64)
H1 H 0.0721(25) -0.07112(92) -0.4093(10)
C3 C -0.2913(19) -0.07041(73) -0.47335(26)
C4 C -0.0657(25) -0.17364(84) -0.42704(52)
O3 O 0.05998(12) 0.07231(39) -0.29787(16)
N2 N -0.1439(11) 0.0577(10) -0.23805(63)
C5 C -0.3173(20) -0.14978(71) -0.47309(38)
H2 H -0.3781(16) -0.02816(69) -0.48993(57)
C6 C -0.2056(24) -0.20247(76) -0.450179(11)
H3 H 0.0228(28) -0.21458(88) -0.40884(82)
C7 C -0.2346(25) -0.28759(73) -0.45149(11)
H4 H -0.4279(19) -0.17179(65) -0.49095(78)
C8 C -0.073418(2) 0.07040(79) -0.29856(32)
H5 H -0.2326(17) -0.31129(73) -0.507940(55)
H6 H -0.3434(29) -0.30092(68) -0.43440(54)
C9 C -0.0974(15) 0.09985(94) -0.17072(50)
H7 H -0.1515(31) -0.31928(77) -0.41436(16)
H8 H -0.2270(15) 0.1344(12) -0.36745(82)
C10 C -0.05815(41) 0.18400(82) -0.18435(34)
C11 C -0.183342(15) 0.2404(12) -0.17965(78)
H9 H -0.2508(12) 0.0383(13) -0.246(1)
H10 H -0.1890(21) 0.0967(12) -0.13646(86)
H11 H -0.0021(22) 0.06965(66) -0.14093(18)
H12 H -0.02011(46) 0.18847(67) -0.23984(16)
H13 H 0.03590(74) 0.20024(56) -0.143472(22)
C12 C -0.12986(49) 0.3192(11) -0.15133(60)
H14 H -0.24493(83) 0.2472(14) -0.23548(96)
H15 H -0.26219(82) 0.2157(15) -0.1440(11)
H16 H -0.21988(88) 0.3619(13) -0.15247(92)
H17 H -0.0488(13) 0.34260(81) -0.18609(28)
H18 H -0.07586(32) 0.31553(94) -0.09384(45)
O4 O 0.6189(25) 1.06758(84) -0.1800(11)
S2 S 0.4663(25) 1.0495(16) -0.17543(30)
O5 O 0.3828(42) 1.0827(22) -0.120050(95)
N3 N 0.3678(16) 1.0791(18) -0.255469(20)
C13 C 0.44272(81) 0.9487(17) -0.178324(11)
C14 C 0.33234(14) 0.918(2) -0.22877(26)
H19 H 0.25648(64) 0.9573(22) -0.26154(21)
C15 C 0.53887(27) 0.9011(14) -0.134201(91)
C16 C 0.3198(12) 0.838(2) -0.23555(52)
O6 O 0.551089(96) 1.0440(11) -0.32281(80)
N4 N 0.3367(4) 1.0869(18) -0.383976(14)
C17 C 0.5241(11) 0.8212(15) -0.14179(35)
H20 H 0.62487(86) 0.9270(12) -0.094948(80)
C18 C 0.4155(18) 0.7885(17) -0.19251(57)
H21 H 0.2332(18) 0.8129(23) -0.27511(69)
H22 H 0.5997(15) 0.7829(12) -0.10760(39)
C19 C 0.4000(32) 0.7027(18) -0.19977(85)
H23 H 0.3219(34) 0.6804(23) -0.1628(10)
C20 C 0.42518(33) 1.0692(15) -0.32215(29)
H24 H 0.5054(37) 0.6728(13) -0.18447(82)
H25 H 0.3581(38) 0.6856(17) -0.25679(94)
C21 C 0.3985(12) 1.1148(15) -0.44930(33)
H26 H 0.2575(17) 1.0735(22) -0.25249(49)
H27 H 0.23324(68) 1.0644(21) -0.39077(46)
C22 C 0.34017(66) 1.1940(16) -0.47448(16)
C23 C 0.44191(41) 1.2609(13) -0.45085(61)
H28 H 0.5186(11) 1.1166(11) -0.43467(83)
H29 H 0.3754(25) 1.0722(15) -0.49484(26)
H30 H 0.233341(92) 1.2035(20) -0.45315(31)
H31 H 0.3165(17) 1.1925(16) -0.53555(12)
C24 C 0.38216(87) 1.3380(15) -0.48065(43)
H32 H 0.4590(14) 1.2639(14) -0.38943(62)
H33 H 0.55128(13) 1.25015(93) -0.4693(11)
H34 H 0.4544(17) 1.3870(13) -0.46137(75)
H35 H 0.2733(14) 1.3492(19) -0.462308(43)
H36 H 0.36879(12) 1.3386(15) -0.54185(44)
S3 S -0.1043(11) 0.4548(16) 0.29283(48)
O7 O -0.2600(15) 0.4748(24) 0.28500(57)
O8 O 0.0002(16) 0.49029(99) 0.34820(37)
N5 N -0.0577(17) 0.4722(13) 0.20848(39)
C25 C -0.08915(80) 0.3533(15) 0.30136(59)
C26 C -0.2002(27) 0.3067(21) 0.26690(26)
H37 H -0.2986(29) 0.3341(27) 0.23824(98)
C27 C 0.03726(55) 0.32124(77) 0.3387(15)
C28 C -0.1842(44) 0.2266(20) 0.27023(15)
O9 O -0.2690(18) 0.4181(15) 0.14825(60)
N6 N -0.0713(23) 0.4390(11) 0.08514(30)
C29 C 0.0512(22) 0.24102(69) 0.3413(16)
H38 H 0.12340(93) 0.36013(28) 0.3638(21)
C30 C -0.0588(41) 0.1926(13) 0.30746(77)
H39 H -0.2712(59) 0.1890(25) 0.24334(79)
C31 C -0.0434(59) 0.1066(12) 0.31195(88)
H40 H 0.1507(20) 0.21490(13) 0.3704(23)
C32 C -0.1432(19) 0.4408(13) 0.14628(45)
H41 H -0.0728(46) 0.0847(15) 0.36551(54)
H42 H 0.0704(66) 0.08815(52) 0.3075(18)
C33 C -0.1455(28) 0.4667(10) 0.01569(43)
H43 H -0.1155(78) 0.0774(16) 0.26760(38)
H44 H -0.0245(20) 0.5297(13) 0.20383(43)
C34 C -0.1958(31) 0.5506(11) 0.01909(64)
C35 C -0.0715(34) 0.60895(95) 0.02782(55)
H45 H 0.0416(23) 0.44090(96) 0.09222(14)
H46 H -0.0673(31) 0.46015(86) -0.02567(28)
H47 H -0.2407(28) 0.4287(11) -0.00072(51)
H48 H -0.2619(29) 0.5569(13) 0.06601(78)
H49 H -0.2697(35) 0.5633(11) -0.03208(76)
C36 C -0.1070(33) 0.6785(11) 0.07341(74)
H50 H 0.0286(31) 0.58016(89) 0.05512(36)
H51 H -0.0449(38) 0.62759(80) -0.02752(51)
H52 H -0.0131(35) 0.71865(98) 0.08405(66)
H53 H -0.1368(29) 0.6594(12) 0.12785(78)
H54 H -0.2008(36) 0.7117(11) 0.04564(92)
O10 O 0.14588(40) 0.4570(15) 0.01138(72)
S4 S 0.30079(49) 0.4403(15) 0.0139(12)
O11 O 0.3933(12) 0.4737(16) -0.0375(16)
N7 N 0.38506(53) 0.4716(15) 0.0968(15)
C37 C 0.32733(42) 0.3397(15) 0.0190(12)
C38 C 0.40153(60) 0.3089(15) 0.0835(12)
H55 H 0.45054(76) 0.3481(15) 0.1270(12)
C39 C 0.26692(22) 0.2923(15) -0.0384(13)
C40 C 0.41346(56) 0.2289(15) 0.0905(12)
O12 O 0.1762(14) 0.4575(13) 0.15160(76)
N8 N 0.3893(21) 0.4807(13) 0.2246(14)
C41 C 0.28044(19) 0.2124(15) -0.0303(13)
H56 H 0.47166(69) 0.2037(15) 0.1410(12)
C42 C 0.35280(36) 0.1795(15) 0.0341(13)
H57 H 0.47091(23) 0.0736(14) 0.0225(12)
H58 H 0.27697(20) 0.0631(15) 0.0089(14)
C43 C 0.36756(32) 0.0938(15) 0.0419(13)
H59 H 0.36954(49) 0.0755(15) 0.1002(13)
C44 C 0.3096(14) 0.4698(13) 0.1586(12)
H60 H 0.49542(49) 0.4607(15) 0.1013(18)
H61 H 0.4998(21) 0.4719(13) 0.2288(18)
C45 C 0.3185(30) 0.4797(11) 0.2922(11)
H62 H 0.2175(29) 0.4450(11) 0.28014(79)
H63 H 0.3898(35) 0.4490(11) 0.3362(13)
C46 C 0.2836(35) 0.5605(11) 0.3185(11)
C47 C 0.3738(32) 0.6246(12) 0.2890(15)
H64 H 0.2994(43) 0.5615(10) 0.3798(11)
H65 H 0.1654(34) 0.5711(11) 0.30232(76)
H66 H 0.4846(35) 0.6255(12) 0.3208(18)
H67 H 0.3903(24) 0.6121(13) 0.2306(16)
C48 C 0.3039(34) 0.7037(12) 0.2944(14)
H68 H 0.3723(32) 0.7506(12) 0.2751(17)
H69 H 0.2876(42) 0.7166(11) 0.3525(13)
H70 H 0.1955(31) 0.7062(12) 0.2611(10)
H71 H 0.208963(88) 0.3184(15) -0.0885(13)
H72 H 0.232617(25) 0.1743(15) -0.0750(13)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
S1 O1 1.459 1_555 1_555
O2 S1 1.442 1_555 1_555
N1 S1 1.663 1_555 1_555
C1 S1 1.754 1_555 1_555
C2 C1 1.387 1_555 1_555
H1 C2 1.095 1_555 1_555
C3 C1 1.387 1_555 1_555
C4 C2 1.384 1_555 1_555
O3 C8 1.222 1_555 1_555
N2 C8 1.355 1_555 1_555
C5 C3 1.384 1_555 1_555
H2 C3 1.093 1_555 1_555
C6 C4 1.394 1_555 1_555
H3 C4 1.096 1_555 1_555
C7 C6 1.486 1_555 1_555
H4 C5 1.096 1_555 1_555
C8 N1 1.406 1_555 1_555
H5 C7 1.105 1_555 1_555
H6 C7 1.102 1_555 1_555
C9 N2 1.442 1_555 1_555
H7 C7 1.101 1_555 1_555
H8 N1 1.041 1_555 1_555
C10 C9 1.517 1_555 1_555
C11 C10 1.512 1_555 1_555
H9 N2 1.030 1_555 1_555
H10 C9 1.102 1_555 1_555
H11 C9 1.103 1_555 1_555
H12 C10 1.106 1_555 1_555
H13 C10 1.107 1_555 1_555
C12 C11 1.510 1_555 1_555
H14 C11 1.108 1_555 1_555
H15 C11 1.109 1_555 1_555
H16 C12 1.103 1_555 1_555
H17 C12 1.105 1_555 1_555
H18 C12 1.104 1_555 1_555
O4 S2 1.445 1_555 1_555
S2 O5 1.449 1_555 1_555
N3 S2 1.698 1_555 1_555
C13 S2 1.745 1_555 1_555
C14 C13 1.388 1_555 1_555
H19 C14 1.095 1_555 1_555
C15 C13 1.387 1_555 1_555
C16 C14 1.384 1_555 1_555
O6 C20 1.234 1_555 1_555
N4 C20 1.342 1_555 1_555
C17 C15 1.385 1_555 1_555
H20 C15 1.095 1_555 1_555
C18 C16 1.395 1_555 1_555
H21 C16 1.096 1_555 1_555
H22 C17 1.095 1_555 1_555
C19 C18 1.485 1_555 1_555
H23 C19 1.105 1_555 1_555
C20 N3 1.385 1_555 1_555
H24 C19 1.101 1_555 1_555
H25 C19 1.102 1_555 1_555
C21 N4 1.453 1_555 1_555
H26 N3 1.023 1_555 1_555
H27 N4 1.019 1_555 1_555
C22 C21 1.513 1_555 1_555
C23 C22 1.511 1_555 1_555
H28 C21 1.103 1_555 1_555
H29 C21 1.106 1_555 1_555
H30 C22 1.106 1_555 1_555
H31 C22 1.105 1_555 1_555
C24 C23 1.510 1_555 1_555
H32 C23 1.109 1_555 1_555
H33 C23 1.109 1_555 1_555
H34 C24 1.103 1_555 1_555
H35 C24 1.105 1_555 1_555
H36 C24 1.104 1_555 1_555
S3 O7 1.459 1_555 1_555
O8 S3 1.442 1_555 1_555
N5 S3 1.663 1_555 1_555
C25 S3 1.755 1_555 1_555
C26 C25 1.386 1_555 1_555
H37 C26 1.095 1_555 1_555
C27 C25 1.388 1_555 1_555
C28 C26 1.385 1_555 1_555
O9 C32 1.222 1_555 1_555
N6 C32 1.355 1_555 1_555
C29 C27 1.384 1_555 1_555
H38 C27 1.093 1_555 1_555
C30 C28 1.393 1_555 1_555
H39 C28 1.096 1_555 1_555
C31 C30 1.486 1_555 1_555
H40 C29 1.096 1_555 1_555
C32 N5 1.406 1_555 1_555
H41 C31 1.104 1_555 1_555
H42 C31 1.102 1_555 1_555
C33 N6 1.443 1_555 1_555
H43 C31 1.102 1_555 1_555
H44 N5 1.040 1_555 1_555
C34 C33 1.517 1_555 1_555
C35 C34 1.512 1_555 1_555
H45 N6 1.029 1_555 1_555
H46 C33 1.102 1_555 1_555
H47 C33 1.103 1_555 1_555
H48 C34 1.106 1_555 1_555
H49 C34 1.107 1_555 1_555
C36 C35 1.510 1_555 1_555
H50 C35 1.108 1_555 1_555
H51 C35 1.108 1_555 1_555
H52 C36 1.103 1_555 1_555
H53 C36 1.105 1_555 1_555
H54 C36 1.104 1_555 1_555
O10 S4 1.445 1_555 1_555
S4 O11 1.450 1_555 1_555
N7 S4 1.698 1_555 1_555
C37 S4 1.746 1_555 1_555
C38 C37 1.389 1_555 1_555
H55 C38 1.094 1_555 1_555
C39 C37 1.387 1_555 1_555
C40 C38 1.384 1_555 1_555
O12 C44 1.233 1_555 1_555
N8 C44 1.343 1_555 1_555
C41 C39 1.385 1_555 1_555
H56 C40 1.095 1_555 1_555
C42 C40 1.395 1_555 1_555
H57 C43 1.104 1_555 1_555
H58 C43 1.101 1_555 1_555
C43 C42 1.484 1_555 1_555
H59 C43 1.102 1_555 1_555
C44 N7 1.384 1_555 1_555
H60 N7 1.023 1_555 1_555
H61 N8 1.018 1_555 1_555
C45 N8 1.453 1_555 1_555
H62 C45 1.102 1_555 1_555
H63 C45 1.106 1_555 1_555
C46 C45 1.514 1_555 1_555
C47 C46 1.512 1_555 1_555
H64 C46 1.106 1_555 1_555
H65 C46 1.105 1_555 1_555
H66 C47 1.109 1_555 1_555
H67 C47 1.109 1_555 1_555
C48 C47 1.511 1_555 1_555
H68 C48 1.103 1_555 1_555
H69 C48 1.105 1_555 1_555
H70 C48 1.103 1_555 1_555
H71 C39 1.095 1_555 1_555
H72 C41 1.094 1_555 1_555
C5 C6 1.394 1_555 1_555
C17 C18 1.394 1_555 1_555
C29 C30 1.394 1_555 1_555
C41 C42 1.396 1_555 1_555
#END

data_CSD_CIF_CALZUN
_audit_creation_date 2017-01-05
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD CALZUN
_database_code_depnum_ccdc_archive 'CCDC 1411674'
_chemical_formula_sum 'C40 H37 F6 N4 O0.5 P2 Pt1'
_chemical_formula_moiety
;
C38 H32 N4 P1 Pt1 1+,F6 P1 1-,0.5(C4 H10 O1)
;
_journal_coden_Cambridge 9
_journal_volume 54
_journal_year 2015
_journal_page_first 9885
_journal_name_full 'Inorg.Chem. '
loop_
_publ_author_name
"A.Chueca"
"S.Fuertes"
"V.Sicilia"
_chemical_name_systematic
;
(1-(4-cyanobenzene-1,2-diyl)-3-methyl-1,3-dihydro-2H-imidazol-2-ylidene)-(2,6-
dimethylphenylisocyanido)-triphenylphosphine-platinum hexafluorophosphate 
diethyl ether solvate
;
_cell_volume   4029.831
_exptl_crystal_colour 'colorless'
_exptl_crystal_density_diffrn 1.57
_exptl_crystal_description 'block'
_diffrn_ambient_temperature 100
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.0371
_refine_ls_wR_factor_gt 0.0371
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 21/n'
_symmetry_Int_Tables_number 14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2-x,1/2+y,1/2-z
3 -x,-y,-z
4 -1/2+x,-1/2-y,-1/2+z
_cell_length_a 14.8874(1)
_cell_length_b 14.5664(1)
_cell_length_c 18.5904(2)
_cell_angle_alpha 90
_cell_angle_beta 91.617(1)
_cell_angle_gamma 90
_cell_formula_units_Z 4
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
F 0.64
N 0.68
O 0.68
P 1.05
Pt 1.36
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Pt1 Pt 0.191093(10) 0.122835(10) 0.632214(8)
P1 P 0.33361(7) 0.09320(7) 0.59093(6)
N1 N 0.0064(2) 0.1946(3) 0.6909(2)
C1 C 0.2001(3) 0.2497(3) 0.5957(2)
N2 N 0.3191(3) -0.3035(3) 0.6821(2)
C2 C 0.1989(3) -0.1746(3) 0.6827(2)
N3 N 0.2116(2) 0.3193(2) 0.5689(2)
C3 C 0.3905(3) 0.1887(3) 0.5470(2)
C4 C 0.0181(3) 0.2941(3) 0.6841(3)
H1 H 0.07060 0.31300 0.71150
H2 H -0.03370 0.32500 0.70190
H3 H 0.02520 0.30970 0.63440
C5 C 0.5299(4) 0.0284(3) 0.7793(3)
H4 H 0.56970 0.01680 0.81770
C6 C 0.2891(4) 0.4621(3) 0.6522(2)
H5 H 0.31180 0.51910 0.67130
H6 H 0.33150 0.41400 0.66280
H7 H 0.23290 0.44800 0.67360
C7 C 0.2280(3) -0.0863(3) 0.6632(2)
H8 H 0.28720 -0.07820 0.64980
C8 C 0.3813(3) 0.0635(3) 0.7345(2)
H9 H 0.32120 0.07550 0.74310
C9 C 0.2226(3) 0.4009(3) 0.4575(2)
C10 C 0.3809(3) -0.0798(3) 0.5329(3)
H10 H 0.42390 -0.08510 0.56990
C11 C 0.2663(3) 0.0068(3) 0.4691(2)
H11 H 0.23090 0.05920 0.46440
N4 N 0.0293(2) 0.0496(3) 0.6927(2)
C12 C 0.3296(3) 0.0002(3) 0.5255(2)
C13 C 0.4407(3) 0.0455(3) 0.7922(3)
H12 H 0.42030 0.04510 0.83900
C14 C 0.3053(4) -0.1441(4) 0.4280(3)
H13 H 0.29710 -0.19210 0.39560
C15 C 0.1795(4) 0.3222(4) 0.4177(3)
H14 H 0.21830 0.26970 0.42060
H15 H 0.16930 0.33890 0.36820
H16 H 0.12310 0.30770 0.43890
C16 C 0.4113(3) 0.0637(3) 0.6641(2)
C17 C 0.3669(4) -0.1517(4) 0.4841(3)
H17 H 0.39990 -0.20560 0.48970
C18 C 0.4290(3) 0.2569(3) 0.5907(2)
H18 H 0.42950 0.25040 0.64040
C19 C 0.1708(3) -0.0115(3) 0.6633(2)
C20 C 0.4666(3) 0.3344(3) 0.5600(3)
H19 H 0.49210 0.37980 0.58920
C21 C 0.4288(4) 0.2764(4) 0.4424(3)
H20 H 0.42870 0.28290 0.39270
C22 C 0.0516(3) -0.1163(3) 0.7048(2)
H21 H -0.00750 -0.12460 0.71820
C23 C 0.2359(3) 0.3992(3) 0.5319(2)
C24 C 0.3913(3) 0.1981(4) 0.4728(2)
H22 H 0.36690 0.15230 0.44330
C25 C -0.0541(3) 0.0627(3) 0.7228(3)
H23 H -0.09210 0.01780 0.74040
C26 C 0.2754(3) 0.4705(3) 0.5720(2)
C27 C 0.1106(3) -0.1902(3) 0.7023(2)
H24 H 0.09140 -0.24910 0.71360
C28 C 0.2521(4) 0.4791(4) 0.4220(3)
H25 H 0.24500 0.48320 0.37220
C29 C 0.5022(3) 0.0465(3) 0.6519(3)
H26 H 0.52330 0.04730 0.60520
C30 C 0.3035(4) 0.5473(3) 0.5342(3)
H27 H 0.33010 0.59630 0.55880
C31 C 0.2557(4) -0.0643(4) 0.4203(3)
H28 H 0.21470 -0.05840 0.38190
C32 C 0.2643(3) -0.2479(3) 0.6822(2)
C33 C 0.0834(3) -0.0296(3) 0.6868(2)
C34 C 0.4660(3) 0.3441(4) 0.4855(3)
H29 H 0.49070 0.39620 0.46480
C35 C -0.0682(3) 0.1541(4) 0.7213(3)
H30 H -0.11860 0.18450 0.73760
C36 C 0.0664(3) 0.1303(3) 0.6739(2)
C37 C 0.5609(3) 0.0282(4) 0.7098(3)
H31 H 0.62110 0.01580 0.70170
C38 C 0.2922(4) 0.5510(4) 0.4603(3)
H32 H 0.31180 0.60250 0.43560
P2 P 0.22951(8) 0.15755(8) 0.24895(6)
F1 F 0.2178(2) 0.2665(2) 0.24818(17)
F2 F 0.31712(19) 0.1679(2) 0.30062(15)
F3 F 0.29164(19) 0.1644(2) 0.17963(15)
F4 F 0.24154(19) 0.04811(19) 0.24876(15)
F5 F 0.1678(2) 0.1492(2) 0.31774(15)
F6 F 0.14227(19) 0.1464(2) 0.19679(15)
C39 C 0.9437(7) 0.4007(4) 0.5029(6)
H33 H 0.89530 0.44410 0.50460
H34 H 0.97650 0.41020 0.45980
H35 H 0.98320 0.40920 0.54410
C40 C 0.9489(5) 0.1381(4) 0.4990(6)
H36 H 0.90060 0.12850 0.46380
H37 H 0.92650 0.12080 0.54560
O1 O 0.9697(4) 0.2317(4) 0.5007(4)
C41 C 0.9055(5) 0.3025(4) 0.5033(6)
H38 H 0.87110 0.29470 0.54650
H39 H 0.86410 0.29590 0.46240
C42 C 1.0267(6) 0.0731(5) 0.4811(6)
H40 H 1.00570 0.01080 0.48130
H41 H 1.07450 0.08010 0.51650
H42 H 1.04850 0.08780 0.43440
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Pt1 P1 2.317 1_555 1_555
P1 C3 1.833 1_555 1_555
N1 C4 1.466 1_555 1_555
C1 Pt1 1.975 1_555 1_555
N2 C32 1.150 1_555 1_555
C2 C7 1.408 1_555 1_555
N3 C1 1.145 1_555 1_555
C3 C18 1.396 1_555 1_555
C4 H1 0.961 1_555 1_555
H2 C4 0.960 1_555 1_555
H3 C4 0.960 1_555 1_555
C5 H4 0.930 1_555 1_555
C6 H5 0.961 1_555 1_555
H6 C6 0.960 1_555 1_555
H7 C6 0.959 1_555 1_555
C7 H8 0.930 1_555 1_555
C8 H9 0.930 1_555 1_555
C9 C15 1.499 1_555 1_555
C10 H10 0.930 1_555 1_555
C11 H11 0.930 1_555 1_555
N4 C25 1.389 1_555 1_555
C12 P1 1.820 1_555 1_555
C13 C5 1.379 1_555 1_555
H12 C13 0.930 1_555 1_555
C14 H13 0.929 1_555 1_555
C15 H14 0.959 1_555 1_555
H15 C15 0.960 1_555 1_555
H16 C15 0.961 1_555 1_555
C16 P1 1.812 1_555 1_555
C17 C10 1.397 1_555 1_555
H17 C17 0.930 1_555 1_555
C18 H18 0.929 1_555 1_555
C19 Pt1 2.065 1_555 1_555
C20 C18 1.390 1_555 1_555
H19 C20 0.930 1_555 1_555
C21 H20 0.929 1_555 1_555
C22 H21 0.929 1_555 1_555
C23 N3 1.404 1_555 1_555
C24 C3 1.387 1_555 1_555
H22 C24 0.931 1_555 1_555
C25 H23 0.930 1_555 1_555
C26 C6 1.504 1_555 1_555
C27 C2 1.393 1_555 1_555
H24 C27 0.930 1_555 1_555
C28 C9 1.394 1_555 1_555
H25 C28 0.931 1_555 1_555
C29 C16 1.401 1_555 1_555
H26 C29 0.932 1_555 1_555
C30 C26 1.392 1_555 1_555
H27 C30 0.930 1_555 1_555
C31 C11 1.383 1_555 1_555
H28 C31 0.930 1_555 1_555
C32 C2 1.445 1_555 1_555
C33 N4 1.413 1_555 1_555
C34 C20 1.392 1_555 1_555
H29 C34 0.931 1_555 1_555
C35 N1 1.392 1_555 1_555
H30 C35 0.929 1_555 1_555
C36 Pt1 2.035 1_555 1_555
C37 C5 1.384 1_555 1_555
H31 C37 0.931 1_555 1_555
C38 C28 1.391 1_555 1_555
H32 C38 0.931 1_555 1_555
P2 F1 1.597 1_555 1_555
F2 P2 1.605 1_555 1_555
F3 P2 1.610 1_555 1_555
F4 P2 1.604 1_555 1_555
F5 P2 1.600 1_555 1_555
F6 P2 1.607 1_555 1_555
C39 H33 0.960 1_555 1_555
H34 C39 0.960 1_555 1_555
H35 C39 0.960 1_555 1_555
C40 H36 0.969 1_555 1_555
H37 C40 0.970 1_555 1_555
O1 C40 1.398 1_555 1_555
C41 C39 1.539 1_555 1_555
H38 C41 0.971 1_555 1_555
H39 C41 0.970 1_555 1_555
C42 C40 1.540 1_555 1_555
H40 C42 0.960 1_555 1_555
H41 C42 0.961 1_555 1_555
H42 C42 0.960 1_555 1_555
N1 C36 1.338 1_555 1_555
C7 C19 1.383 1_555 1_555
C8 C13 1.396 1_555 1_555
C8 C16 1.395 1_555 1_555
C9 C23 1.392 1_555 1_555
C10 C12 1.398 1_555 1_555
C11 C12 1.393 1_555 1_555
N4 C36 1.349 1_555 1_555
C14 C17 1.374 1_555 1_555
C14 C31 1.382 1_555 1_555
C19 C33 1.409 1_555 1_555
C21 C24 1.396 1_555 1_555
C21 C34 1.377 1_555 1_555
C22 C27 1.391 1_555 1_555
C22 C33 1.393 1_555 1_555
C23 C26 1.398 1_555 1_555
C25 C35 1.348 1_555 1_555
C29 C37 1.393 1_555 1_555
C30 C38 1.380 1_555 1_555
O1 C41 1.408 1_555 1_555
#END

data_CSD_CIF_EXUMER
_audit_creation_date 2016-10-28
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD EXUMER
_database_code_depnum_ccdc_archive 'CCDC 766437'
_chemical_formula_sum 'C6 H8 Na2 O11 V1'
_chemical_formula_moiety
;
C6 H6 O10 V1 2-,H2 O1,2(Na1 1+)
;
_journal_coden_Cambridge 155
_journal_volume 368
_journal_year 2011
_journal_page_first 13
_journal_name_full 'Inorg.Chim.Acta '
loop_
_publ_author_name
"M.Sutradhar"
"T.R.Barman"
"G.Mukherjee"
"M.Kar"
"S.S.Saha"
"M.G.B.Drew"
"S.Ghosh"
_chemical_name_systematic
;
di-sodium aqua-oxo-bis(propanedioato)-vanadium monohydrate
;
_cell_volume   1212.475
_exptl_crystal_colour 'black'
_exptl_crystal_density_diffrn 1.934
_exptl_crystal_description 'parallelepiped'
_diffrn_ambient_temperature 293
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.0252
_refine_ls_wR_factor_gt 0.0252
_symmetry_cell_setting orthorhombic
_symmetry_space_group_name_H-M 'C 2 2 21'
_symmetry_Int_Tables_number 20
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,1/2+z
3 x,-y,-z
4 -x,y,1/2-z
5 1/2+x,1/2+y,z
6 1/2-x,1/2-y,1/2+z
7 1/2+x,1/2-y,-z
8 1/2-x,1/2+y,1/2-z
_cell_length_a 7.269(9)
_cell_length_b 16.037(18)
_cell_length_c 10.401(13)
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
Na 1.66
O 0.68
V 1.53
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C 0.7240(3) 0.36859(15) 0.5140(2)
O1 O 0.8552(3) 0.39229(12) 0.44856(16)
C2 C 0.5612(3) 0.32554(16) 0.4503(2)
H1 H 0.55420 0.26840 0.48030
H2 H 0.58010 0.32440 0.35810
O2 O 0.2810(2) 0.39521(12) 0.39037(16)
C3 C 0.3794(3) 0.36977(14) 0.4797(2)
V1 V 0.50000 0.35892(3) 0.75000
O3 O 0.50000 0.49777(15) 0.75000
H3 H 0.577(4) 0.5277(17) 0.787(3)
O4 O 0.50000 0.25972(13) 0.75000
O5 O 0.3369(2) 0.38165(11) 0.59728(15)
O6 O 0.7188(2) 0.37806(12) 0.63652(16)
Na1 Na 0.0775(2) 0.50000 0.50000
O7 O 0.00000 0.47243(13) 0.75000
H4 H 0.092(3) 0.4448(16) 0.778(3)
Na2 Na 0.50000 0.11740(6) 0.75000
H3C H 0.423(4) 0.5277(17) 0.713(3)
O5C O 0.6631(2) 0.38165(11) 0.90272(15)
O6C O 0.2812(2) 0.37806(12) 0.86348(16)
C1C C 0.2760(3) 0.36859(15) 0.9860(2)
O1C O 0.1448(3) 0.39229(12) 1.05144(16)
C2C C 0.4388(3) 0.32554(16) 1.0497(2)
H1C H 0.44580 0.26840 1.01970
H2C H 0.41990 0.32440 1.14190
C3C C 0.6206(3) 0.36977(14) 1.0203(2)
O2C O 0.7190(2) 0.39521(12) 1.10963(16)
C1B C 0.7240(3) 0.63141(15) 0.4860(2)
O1B O 0.8552(3) 0.60771(12) 0.55144(16)
C2B C 0.5612(3) 0.67446(16) 0.5497(2)
H1B H 0.55420 0.73160 0.51970
H2B H 0.58010 0.67560 0.64190
O2B O 0.2810(2) 0.60479(12) 0.60963(16)
C3B C 0.3794(3) 0.63023(14) 0.5203(2)
O5B O 0.3369(2) 0.61835(11) 0.40272(15)
O6B O 0.7188(2) 0.62194(12) 0.36348(16)
V1A V 0.50000 0.64108(3) 0.25000
C1A C 0.2760(3) 0.63141(15) 0.0140(2)
O1A O 0.1448(3) 0.60771(12) -0.05144(16)
C2A C 0.4388(3) 0.67446(16) -0.0497(2)
O6A O 0.2812(2) 0.62194(12) 0.13652(16)
H1A H 0.44580 0.73160 -0.01970
H2A H 0.41990 0.67560 -0.14190
C3A C 0.6206(3) 0.63023(14) -0.0203(2)
O2A O 0.7190(2) 0.60479(12) -0.10963(16)
O5A O 0.6631(2) 0.61835(11) 0.09728(15)
O3A O 0.50000 0.50223(15) 0.25000
O4A O 0.50000 0.74028(13) 0.25000
H3A H 0.423(4) 0.4723(17) 0.287(3)
H3B H 0.577(4) 0.4723(17) 0.213(3)
H4C H -0.092(3) 0.4448(16) 0.722(3)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
C1 O1 1.232 1_555 1_555
C2 C1 1.522 1_555 1_555
H1 C2 0.969 1_555 1_555
H2 C2 0.969 1_555 1_555
O2 C3 1.242 1_555 1_555
C3 C2 1.531 1_555 1_555
V1 O3 2.227 1_555 1_555
O3 H3 0.832 1_555 1_555
O4 V1 1.591 1_555 1_555
O5 C3 1.276 1_555 1_555
O6 C1 1.284 1_555 1_555
O7 H4 0.853 1_555 1_555
H3C O3 0.832 1_555 1_555
O5C V1 2.015 1_555 1_555
O6C V1 2.004 1_555 1_555
C1C O6C 1.284 1_555 1_555
O1C C1C 1.232 1_555 1_555
C2C C1C 1.522 1_555 1_555
H1C C2C 0.969 1_555 1_555
H2C C2C 0.969 1_555 1_555
C3C O5C 1.276 1_555 1_555
O2C C3C 1.242 1_555 1_555
C1B O1B 1.232 1_555 1_555
C2B C1B 1.522 1_555 1_555
H1B C2B 0.969 1_555 1_555
H2B C2B 0.969 1_555 1_555
O2B C3B 1.242 1_555 1_555
C3B C2B 1.531 1_555 1_555
O5B C3B 1.276 1_555 1_555
O6B C1B 1.284 1_555 1_555
V1A O5B 2.015 1_555 1_555
C1A O1A 1.232 1_555 1_555
C2A C1A 1.522 1_555 1_555
O6A V1A 2.004 1_555 1_555
H1A C2A 0.969 1_555 1_555
H2A C2A 0.969 1_555 1_555
C3A C2A 1.531 1_555 1_555
O2A C3A 1.242 1_555 1_555
O5A V1A 2.015 1_555 1_555
O3A V1A 2.227 1_555 1_555
O4A V1A 1.591 1_555 1_555
H3A O3A 0.832 1_555 1_555
H3B O3A 0.832 1_555 1_555
H4C O7 0.853 1_555 1_555
V1 O5 2.015 1_555 1_555
V1 O6 2.004 1_555 1_555
C2C C3C 1.531 1_555 1_555
O6B V1A 2.004 1_555 1_555
C1A O6A 1.284 1_555 1_555
C3A O5A 1.276 1_555 1_555
#END

data_CSD_CIF_HOWVOG
_audit_creation_date 2015-02-23
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD HOWVOG
_database_code_depnum_ccdc_archive 'CCDC 1050913'
_chemical_formula_sum 'C68 H102 Mo3 N8 O13 W3'
_chemical_formula_moiety
;
2(C16 H36 N1 1+),C36 H30 Mo3 N6 O13 W3 2-
;
_journal_coden_Cambridge 1078
_journal_year 2015
_journal_name_full 'CSD Communication(Private Communication) '
loop_
_publ_author_name
"Jiangwei Zhang"
"Yichao Huang"
"Jian Hao"
"Jin Zhang"
"Yongge Wei"
_chemical_name_systematic
;
bis(tetra-n-butylammonium) 
(μ₃-oxido)-tris(μ₂-(4-methoxyphenyl)imino)-nonakis(μ₂-oxido)-tris((4-
methoxyphenyl)imino)-trioxo-tri-molybdenum-tri-tungsten
;
_cell_volume  15479.318
_exptl_crystal_colour 'black'
_exptl_crystal_density_diffrn 1.78
_exptl_crystal_description 'block'
_diffrn_ambient_temperature 293
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.0434
_refine_ls_wR_factor_gt 0.0434
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 21/c'
_symmetry_Int_Tables_number 14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,1/2+y,1/2-z
3 -x,-y,-z
4 x,-1/2-y,-1/2+z
_cell_length_a 22.1678(10)
_cell_length_b 23.812(2)
_cell_length_c 29.3683(8)
_cell_angle_alpha 90
_cell_angle_beta 93.123(4)
_cell_angle_gamma 90
_cell_formula_units_Z 8
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
Mo 1.54
N 0.68
O 0.68
W 1.62
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Mo1 Mo 0.68955(6) 0.80117(6) 0.55256(5)
Mo2 Mo 0.77820(6) 0.77796(6) 0.46923(4)
Mo3 Mo 0.71785(7) 0.67152(7) 0.52144(5)
W1 W 0.83572(6) 0.82883(6) 0.56737(5)
W2 W 0.86748(6) 0.69526(6) 0.53404(5)
W3 W 0.77445(7) 0.71703(8) 0.62038(5)
O1 O 0.8210(6) 0.7848(6) 0.6240(4)
O2 O 0.8057(6) 0.6464(5) 0.5155(4)
N1 N 0.7034(6) 0.8228(6) 0.4895(5)
O3 O 0.8548(5) 0.7358(5) 0.4781(4)
O4 O 0.8940(5) 0.7717(5) 0.5568(4)
N2 N 0.7772(9) 0.8037(7) 0.4136(6)
O5 O 0.7532(5) 0.8527(5) 0.5756(4)
N3 N 0.6508(6) 0.7247(6) 0.5312(5)
O6 O 0.7671(5) 0.7491(5) 0.5377(4)
O7 O 0.8242(5) 0.8402(5) 0.5067(4)
O8 O 0.8467(6) 0.6826(6) 0.5955(5)
O9 O 0.8782(6) 0.8844(6) 0.5884(5)
O10 O 0.7778(8) 0.6934(8) 0.6767(5)
N4 N 0.6212(7) 0.8365(6) 0.5599(5)
O11 O 0.7031(6) 0.7607(6) 0.6124(5)
O12 O 0.7338(6) 0.6568(6) 0.5842(5)
O13 O 0.9337(7) 0.6582(7) 0.5280(6)
C1 C 0.7189(7) 0.6810(9) 0.4174(6)
C2 C 0.6745(6) 0.8669(6) 0.4656(4)
N5 N 0.7326(6) 0.7095(6) 0.4594(5)
C3 C 0.5894(7) 0.7166(7) 0.5273(6)
C4 C 0.5613(6) 0.8542(6) 0.5662(5)
C5 C 0.6420(9) 0.8585(8) 0.4243(6)
H1 H 0.63720 0.82200 0.41330
C6 C 0.7653(8) 0.6535(10) 0.3966(6)
H2 H 0.80450 0.65400 0.40960
C7 C 0.6199(11) 0.9571(9) 0.4152(7)
H3 H 0.59990 0.98640 0.39980
C8 C 0.5267(7) 0.8254(8) 0.5969(6)
H4 H 0.54360 0.79590 0.61400
C9 C 0.5521(7) 0.7477(10) 0.4975(7)
H5 H 0.56860 0.77420 0.47840
N6 N 0.6777(7) 0.6118(7) 0.5036(6)
C10 C 0.5374(7) 0.9002(7) 0.5420(7)
H6 H 0.56120 0.92010 0.52250
C11 C 0.6841(9) 0.9227(6) 0.4790(6)
H7 H 0.71030 0.93060 0.50400
C12 C 0.6606(8) 0.6820(11) 0.3969(7)
H8 H 0.63060 0.70380 0.40910
C13 C 0.6945(8) 0.6272(12) 0.3341(8)
H9 H 0.68760 0.61360 0.30460
C14 C 0.4900(8) 0.7391(11) 0.4961(8)
H10 H 0.46640 0.75980 0.47500
C15 C 0.6769(10) 0.5368(9) 0.4471(7)
H11 H 0.70810 0.55390 0.43230
C16 C 0.6546(9) 0.9665(8) 0.4553(6)
H12 H 0.65830 1.00290 0.46670
C17 C 0.6479(10) 0.6501(12) 0.3580(8)
H13 H 0.60800 0.64400 0.34790
C18 C 0.4780(7) 0.9163(10) 0.5472(8)
H14 H 0.46170 0.94710 0.53140
C19 C 0.7667(11) 0.8260(8) 0.3701(7)
C20 C 0.7516(9) 0.6254(10) 0.3560(6)
H15 H 0.78180 0.60470 0.34300
C21 C 0.7642(13) 0.7886(11) 0.3334(7)
H16 H 0.76970 0.75020 0.33790
C22 C 0.6531(7) 0.5616(8) 0.4850(7)
C23 C 0.5606(9) 0.6781(10) 0.5543(7)
H17 H 0.58410 0.65710 0.57520
C24 C 0.4667(7) 0.8408(8) 0.6019(7)
H18 H 0.44300 0.82150 0.62190
C25 C 0.4431(8) 0.8856(9) 0.5764(8)
H19 H 0.40290 0.89540 0.57890
C26 C 0.753(2) 0.8108(13) 0.2900(8)
H20 H 0.74720 0.78670 0.26520
C27 C 0.6162(12) 0.9024(8) 0.3987(8)
H21 H 0.59640 0.89520 0.37060
C28 C 0.4606(11) 0.7022(10) 0.5237(8)
H22 H 0.41870 0.69980 0.52350
C29 C 0.4983(8) 0.6692(11) 0.5517(9)
H23 H 0.48200 0.64080 0.56900
C30 C 0.6070(13) 0.4582(11) 0.454(1)
H24 H 0.59080 0.42480 0.44240
C31 C 0.6528(11) 0.4857(9) 0.4318(11)
H25 H 0.66770 0.46920 0.40600
C32 C 0.7628(18) 0.8841(9) 0.3650(8)
H26 H 0.76020 0.90830 0.38970
C33 C 0.5859(19) 0.4815(12) 0.4936(12)
H27 H 0.55910 0.46200 0.51110
C34 C 0.6061(10) 0.5349(10) 0.5062(9)
H28 H 0.58770 0.55350 0.52960
C35 C 0.7504(19) 0.8685(12) 0.2830(12)
H29 H 0.74060 0.88340 0.25430
C36 C 0.7631(19) 0.9031(16) 0.3204(8)
H30 H 0.77220 0.94060 0.31530
Mo4 Mo 0.22287(6) 0.71673(6) 0.23655(4)
W4 W 0.13923(6) 0.81578(6) 0.28260(5)
Mo5 Mo 0.29696(6) 0.69496(7) 0.33310(5)
Mo6 Mo 0.29017(6) 0.82238(6) 0.28991(5)
W5 W 0.14755(6) 0.68443(6) 0.32795(5)
W6 W 0.21668(6) 0.79485(6) 0.38244(5)
O14 O 0.1529(5) 0.7685(5) 0.2309(4)
O15 O 0.2799(5) 0.7423(5) 0.3879(4)
O16 O 0.2258(5) 0.6537(5) 0.3477(4)
O17 O 0.1505(6) 0.8313(5) 0.3459(4)
O18 O 0.1617(5) 0.7325(5) 0.3813(4)
O19 O 0.2103(6) 0.8240(6) 0.4356(5)
O20 O 0.2068(5) 0.8594(5) 0.2709(4)
O21 O 0.2686(5) 0.8459(5) 0.3517(4)
O22 O 0.1650(5) 0.6646(5) 0.2688(3)
N7 N 0.2776(6) 0.7818(6) 0.2288(4)
N8 N 0.2260(7) 0.6860(6) 0.1828(5)
N9 N 0.2907(6) 0.6684(7) 0.2701(5)
O23 O 0.2289(4) 0.7524(5) 0.3048(3)
N10 N 0.3472(6) 0.7666(6) 0.3154(5)
O24 O 0.0992(5) 0.7457(5) 0.3059(4)
O25 O 0.0956(6) 0.6351(6) 0.3451(5)
N11 N 0.3585(7) 0.6555(7) 0.3531(6)
N12 N 0.3402(7) 0.8748(7) 0.2741(5)
O26 O 0.0796(6) 0.8579(6) 0.2655(5)
C37 C 0.3173(7) 0.6221(7) 0.2497(5)
C38 C 0.4096(12) 0.7679(14) 0.3217(7)
C39 C 0.2972(10) 0.5687(6) 0.2604(7)
H31 H 0.26620 0.56430 0.28010
C40 C 0.4351(10) 0.7883(12) 0.3628(7)
H32 H 0.40920 0.79920 0.38500
C41 C 0.3879(10) 0.5809(7) 0.1979(8)
H33 H 0.41790 0.58540 0.17730
C42 C 0.3617(9) 0.6272(8) 0.2182(7)
H34 H 0.37450 0.66290 0.21050
C43 C 0.2283(10) 0.6964(9) 0.1018(5)
H35 H 0.22120 0.73470 0.10430
C44 C 0.2320(9) 0.6626(6) 0.1408(5)
C45 C 0.4968(9) 0.7930(15) 0.3723(10)
H36 H 0.51130 0.79980 0.40210
C46 C 0.3677(9) 0.5278(8) 0.2095(6)
H37 H 0.38340 0.49610 0.19580
C47 C 0.4107(10) 0.6277(10) 0.3673(7)
C48 C 0.2354(14) 0.6724(11) 0.0590(6)
H38 H 0.23650 0.69450 0.03300
C49 C 0.3839(8) 0.9147(9) 0.2632(6)
C50 C 0.4404(8) 0.6444(12) 0.4080(6)
H39 H 0.42070 0.66940 0.42640
C51 C 0.4976(9) 0.6263(11) 0.4228(9)
H40 H 0.52140 0.64590 0.44440
C52 C 0.3238(9) 0.5218(8) 0.2415(6)
H41 H 0.31210 0.48610 0.25030
C53 C 0.2444(9) 0.6050(7) 0.1372(7)
H42 H 0.24790 0.58300 0.16340
C54 C 0.2969(9) 0.8015(10) 0.1868(7)
C55 C 0.2406(15) 0.6142(11) 0.0566(9)
H43 H 0.23670 0.59700 0.02820
C56 C 0.3744(11) 0.9454(11) 0.2232(7)
H44 H 0.34000 0.93840 0.20440
C57 C 0.4761(12) 0.9664(12) 0.2797(10)
H45 H 0.51230 0.97110 0.29670
C58 C 0.2515(11) 0.5807(10) 0.0948(7)
H46 H 0.26300 0.54330 0.09220
C59 C 0.4344(9) 0.9264(11) 0.2924(8)
H47 H 0.44000 0.90760 0.32000
C60 C 0.2565(12) 0.8334(12) 0.1599(8)
H48 H 0.21810 0.83770 0.17070
C61 C 0.4316(10) 0.5763(10) 0.3524(8)
H49 H 0.41140 0.56040 0.32700
C62 C 0.4149(13) 0.9865(14) 0.2104(11)
H50 H 0.41010 1.00470 0.18240
C63 C 0.3659(17) 0.8096(17) 0.1275(11)
H51 H 0.40350 0.80370 0.11570
C64 C 0.4629(14) 0.9992(15) 0.2412(9)
H52 H 0.48670 1.03040 0.23600
C65 C 0.3213(14) 0.8407(15) 0.1040(12)
H53 H 0.32920 0.85010 0.07420
C66 C 0.2664(16) 0.8596(17) 0.1187(10)
H54 H 0.24080 0.88530 0.10360
C67 C 0.3519(11) 0.7878(14) 0.1695(10)
H55 H 0.37890 0.76450 0.18570
C68 C 0.5170(11) 0.5769(11) 0.4030(9)
H56 H 0.55570 0.56380 0.41080
C69 C 0.4802(10) 0.5466(11) 0.3721(9)
H57 H 0.48760 0.50920 0.36510
C70 C 0.4504(11) 0.7759(15) 0.2877(10)
H58 H 0.43440 0.77420 0.25770
C71 C 0.5123(12) 0.7860(16) 0.2933(10)
H59 H 0.53590 0.79140 0.26840
C72 C 0.5374(14) 0.7879(16) 0.3380(8)
H60 H 0.57890 0.78580 0.34440
C73 C 0.0339(10) 0.2075(11) 0.1357(8)
H61 H 0.02090 0.22240 0.16430
H62 H -0.00180 0.19540 0.11780
C74 C 0.0643(9) 0.2543(10) 0.1101(8)
H63 H 0.07890 0.23920 0.08210
H64 H 0.09890 0.26790 0.12850
N13 N 0.0218(10) 0.3036(9) 0.0985(9)
C75 C 0.0730(13) 0.1583(13) 0.1454(10)
H65 H 0.05800 0.13680 0.17050
H66 H 0.11390 0.17030 0.15380
C76 C -0.0267(13) 0.2530(18) 0.0336(12)
H67 H -0.00020 0.22140 0.04030
H68 H -0.00900 0.27600 0.01050
C77 C -0.0924(18) 0.2310(19) 0.0152(14)
H69 H -0.11450 0.21870 0.04100
H70 H -0.11450 0.26210 0.00100
C78 C 0.0620(13) 0.3406(10) 0.0662(12)
H71 H 0.07150 0.31860 0.03970
H72 H 0.09980 0.35030 0.08260
C79 C -0.0341(13) 0.2875(12) 0.0766(11)
H73 H -0.05730 0.32100 0.06870
H74 H -0.05680 0.26570 0.09770
C80 C -0.0904(15) 0.184(2) -0.0182(14)
H75 H -0.08410 0.19870 -0.04800
H76 H -0.12800 0.16380 -0.01900
H77 H -0.05800 0.15890 -0.00930
C81 C 0.0116(14) 0.3379(14) 0.1433(11)
H78 H -0.01470 0.31620 0.16190
H79 H -0.00970 0.37230 0.13470
C82 C 0.0722(12) 0.4307(14) 0.0239(12)
H80 H 0.05030 0.46290 0.01140
H81 H 0.08240 0.40770 -0.00180
C83 C 0.0277(16) 0.3974(15) 0.0495(13)
H82 H -0.00760 0.38860 0.02990
H83 H 0.01500 0.41860 0.07560
C84 C 0.1320(13) 0.4533(14) 0.0448(14)
H84 H 0.13530 0.49250 0.03790
H85 H 0.16490 0.43330 0.03240
H86 H 0.13330 0.44830 0.07730
C85 C 0.0725(16) 0.3551(17) 0.1753(10)
H87 H 0.09590 0.32140 0.18210
H88 H 0.09730 0.38010 0.15810
C86 C 0.0721(17) 0.1222(16) 0.1020(13)
H89 H 0.06600 0.14600 0.07570
H90 H 0.03990 0.09540 0.10250
H91 H 0.11000 0.10280 0.10050
C87 C 0.0580(12) 0.384(2) 0.2199(11)
H92 H 0.03250 0.35930 0.23710
H93 H 0.03620 0.41830 0.21340
C88 C 0.1165(15) 0.3964(18) 0.2481(11)
H94 H 0.14710 0.37010 0.24040
H95 H 0.10940 0.39320 0.27990
H96 H 0.12960 0.43380 0.24160
N14 N 0.2642(9) 0.4834(8) 0.8445(7)
C89 C 0.2885(11) 0.4246(9) 0.8392(8)
H97 H 0.25720 0.40210 0.82370
H98 H 0.29580 0.40880 0.86950
C90 C 0.3475(17) 0.4177(12) 0.8131(12)
H99 H 0.34270 0.43720 0.78410
H100 H 0.38070 0.43530 0.83070
C91 C 0.3632(16) 0.3576(13) 0.8046(9)
H101 H 0.32990 0.33980 0.78730
H102 H 0.36880 0.33820 0.83360
C92 C 0.2116(18) 0.4793(15) 0.8772(14)
H103 H 0.22750 0.46430 0.90620
H104 H 0.18210 0.45260 0.86460
C93 C 0.4231(19) 0.3514(17) 0.7772(12)
H105 H 0.42380 0.38010 0.75430
H106 H 0.42370 0.31520 0.76300
H107 H 0.45790 0.35530 0.79800
C94 C 0.3180(11) 0.522(1) 0.8662(8)
H108 H 0.35040 0.52250 0.84530
H109 H 0.30310 0.56010 0.86850
C95 C 0.372(3) 0.5976(17) 0.9422(16)
H110 H 0.40670 0.62080 0.93660
H111 H 0.36440 0.59940 0.97400
H112 H 0.33790 0.61080 0.92430
C96 C 0.3430(17) 0.5055(15) 0.9100(12)
H113 H 0.31010 0.50140 0.93030
H114 H 0.36160 0.46890 0.90710
C97 C 0.2430(12) 0.5101(11) 0.8014(9)
H115 H 0.22690 0.54660 0.80910
H116 H 0.27830 0.51690 0.78420
C98 C 0.3850(17) 0.5412(16) 0.9302(13)
H117 H 0.41830 0.54270 0.91010
H118 H 0.40030 0.52280 0.95790
C99 C 0.172(3) 0.509(2) 0.7265(17)
H119 H 0.13820 0.53280 0.73370
H120 H 0.15640 0.47920 0.70700
C100 C 0.1985(19) 0.4833(16) 0.7709(15)
H121 H 0.16440 0.47470 0.78900
H122 H 0.21580 0.44760 0.76250
C101 C 0.215(4) 0.545(4) 0.699(3)
H123 H 0.25330 0.54830 0.71630
H124 H 0.19830 0.58130 0.69370
H125 H 0.22150 0.52660 0.67060
C102 C 0.1779(12) 0.5367(14) 0.8865(11)
H126 H 0.20270 0.55870 0.90810
H127 H 0.17380 0.55790 0.85820
C103 C 0.1235(19) 0.530(2) 0.9026(15)
H128 H 0.11330 0.56410 0.91860
H129 H 0.12580 0.49990 0.92490
C104 C 0.0717(13) 0.517(2) 0.8674(16)
H130 H 0.04240 0.49350 0.88120
H131 H 0.08740 0.49740 0.84200
H132 H 0.05290 0.55110 0.85710
C105 C 0.9313(11) 0.0644(11) 0.2646(9)
H133 H 0.95020 0.02910 0.25690
H134 H 0.92120 0.08390 0.23620
C106 C 0.9756(12) 0.0979(15) 0.2909(12)
H135 H 1.01380 0.09740 0.27630
H136 H 0.98210 0.08210 0.32120
N15 N 0.9936(13) 0.1992(11) 0.3308(11)
C107 C 1.0583(17) 0.230(2) 0.2670(12)
H137 H 1.02360 0.25420 0.26250
H138 H 1.05510 0.20070 0.24370
C108 C 0.9994(13) 0.1754(14) 0.3753(10)
H139 H 1.02550 0.19860 0.39500
H140 H 1.01730 0.13820 0.37390
C109 C 0.9528(12) 0.1602(12) 0.2947(10)
H141 H 0.91150 0.15970 0.30390
H142 H 0.95270 0.17740 0.26470
C110 C 1.0571(17) 0.2021(16) 0.3140(11)
H143 H 1.07350 0.16440 0.31250
H144 H 1.08260 0.22340 0.33560
C111 C 1.166(2) 0.224(3) 0.246(3)
H145 H 1.14890 0.18720 0.24060
H146 H 1.19780 0.22210 0.26890
H147 H 1.18080 0.23800 0.21800
C112 C 0.8741(13) 0.0515(13) 0.2867(12)
H148 H 0.85090 0.02510 0.26830
H149 H 0.85130 0.08540 0.28980
H150 H 0.88330 0.03560 0.31640
C113 C 0.9370(12) 0.1715(14) 0.3942(12)
H151 H 0.92030 0.20900 0.39690
H152 H 0.91040 0.15030 0.37330
C114 C 0.9680(18) 0.2563(11) 0.3273(15)
H153 H 0.92530 0.25310 0.33250
H154 H 0.97090 0.26830 0.29590
C115 C 0.940(3) 0.1432(16) 0.4408(11)
H155 H 0.90310 0.15160 0.45630
H156 H 0.97380 0.15750 0.45930
C116 C 1.116(2) 0.2635(18) 0.261(2)
H157 H 1.10850 0.29300 0.23900
H158 H 1.12900 0.28090 0.29020
C117 C 0.946(2) 0.0797(15) 0.4353(16)
H159 H 0.93310 0.06910 0.40480
H160 H 0.92100 0.06090 0.45640
H161 H 0.98720 0.06900 0.44140
C118 C 0.994(2) 0.3057(17) 0.3585(17)
H162 H 0.97810 0.30330 0.38870
H163 H 1.03760 0.30380 0.36160
C119 C 0.974(2) 0.3604(11) 0.3350(16)
H164 H 0.98610 0.35930 0.30390
H165 H 0.99500 0.39120 0.35030
C120 C 0.906(2) 0.373(3) 0.334(3)
H166 H 0.89440 0.38340 0.36380
H167 H 0.88330 0.34100 0.32340
H168 H 0.89700 0.40430 0.31340
C121 C 0.2576(16) 0.6785(12) 0.4846(9)
H169 H 0.26890 0.69890 0.51200
H170 H 0.22580 0.65260 0.49050
H171 H 0.24390 0.70430 0.46120
C122 C 0.3123(14) 0.6460(18) 0.469(2)
H172 H 0.33260 0.62880 0.49550
H173 H 0.34020 0.67270 0.45670
C123 C 0.299(2) 0.6002(16) 0.433(2)
H174 H 0.33530 0.57720 0.43150
H175 H 0.29210 0.61810 0.40370
C124 C 0.2458(18) 0.561(2) 0.4414(15)
H176 H 0.25330 0.54790 0.47240
H177 H 0.21130 0.58650 0.44250
C125 C 0.2777(13) 0.4778(11) 0.4160(11)
H178 H 0.27080 0.44000 0.40460
H179 H 0.30000 0.47710 0.44530
N16 N 0.2227(11) 0.5122(13) 0.4157(8)
C126 C 0.3053(13) 0.5170(13) 0.3813(12)
H180 H 0.34740 0.52430 0.39030
H181 H 0.28390 0.55250 0.38020
C127 C 0.300(3) 0.489(3) 0.3344(13)
H182 H 0.29230 0.51690 0.31090
H183 H 0.33820 0.47040 0.32850
C128 C 0.144(3) 0.508(3) 0.4701(19)
H184 H 0.10570 0.50720 0.45260
H185 H 0.15950 0.54550 0.46590
C129 C 0.1229(10) 0.5288(12) 0.3744(14)
H186 H 0.11560 0.54210 0.40480
H187 H 0.10940 0.55800 0.35310
C130 C 0.124(2) 0.511(3) 0.5189(16)
H188 H 0.13290 0.54750 0.53180
H189 H 0.14550 0.48280 0.53760
C131 C 0.0840(13) 0.4768(13) 0.3648(10)
H190 H 0.04200 0.48750 0.36610
H191 H 0.09270 0.45000 0.38920
C132 C 0.1911(10) 0.5214(18) 0.3710(9)
H192 H 0.19850 0.48970 0.35140
H193 H 0.20750 0.55470 0.35710
C133 C 0.056(3) 0.500(5) 0.519(3)
H194 H 0.03780 0.52620 0.53880
H195 H 0.04910 0.46220 0.52990
H196 H 0.03820 0.50360 0.48870
C134 C 0.092(3) 0.447(3) 0.3193(19)
H197 H 0.05290 0.43920 0.30490
H198 H 0.11340 0.41240 0.32470
H199 H 0.11420 0.47070 0.29990
C135 C 0.249(2) 0.4456(19) 0.3335(15)
H200 H 0.21170 0.46380 0.32450
H201 H 0.24650 0.42960 0.36330
H202 H 0.25720 0.41650 0.31200
C136 C 0.184(3) 0.4735(19) 0.4398(19)
H203 H 0.20870 0.44760 0.45820
H204 H 0.15910 0.45190 0.41800
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Mo1 N1 1.962 1_555 1_555
Mo2 N1 2.086 1_555 1_555
Mo3 O2 2.054 1_555 1_555
W1 O1 2.008 1_555 1_555
W2 O2 1.856 1_555 1_555
W3 O1 1.915 1_555 1_555
N1 C2 1.399 1_555 1_555
O3 Mo2 1.978 1_555 1_555
O4 W1 1.913 1_555 1_555
N2 Mo2 1.744 1_555 1_555
O5 Mo1 1.962 1_555 1_555
N3 Mo1 2.095 1_555 1_555
O6 Mo1 2.183 1_555 1_555
O7 Mo2 2.080 1_555 1_555
O8 W2 1.911 1_555 1_555
O9 W1 1.719 1_555 1_555
O10 W3 1.745 1_555 1_555
N4 Mo1 1.757 1_555 1_555
O11 Mo1 2.012 1_555 1_555
O12 Mo3 1.891 1_555 1_555
O13 W2 1.730 1_555 1_555
C1 N5 1.426 1_555 1_555
C2 C5 1.391 1_555 1_555
N5 Mo2 1.932 1_555 1_555
C3 N3 1.373 1_555 1_555
C4 N4 1.415 1_555 1_555
C5 H1 0.931 1_555 1_555
C6 C1 1.389 1_555 1_555
H2 C6 0.930 1_555 1_555
C7 H3 0.931 1_555 1_555
C8 C4 1.395 1_555 1_555
H4 C8 0.930 1_555 1_555
C9 C3 1.385 1_555 1_555
H5 C9 0.932 1_555 1_555
N6 Mo3 1.743 1_555 1_555
C10 C4 1.394 1_555 1_555
H6 C10 0.929 1_555 1_555
C11 C2 1.399 1_555 1_555
H7 C11 0.930 1_555 1_555
C12 C1 1.396 1_555 1_555
H8 C12 0.931 1_555 1_555
C13 H9 0.930 1_555 1_555
C14 C9 1.390 1_555 1_555
H10 C14 0.930 1_555 1_555
C15 H11 0.931 1_555 1_555
C16 C7 1.389 1_555 1_555
H12 C16 0.931 1_555 1_555
C17 C12 1.388 1_555 1_555
H13 C17 0.929 1_555 1_555
C18 C10 1.388 1_555 1_555
H14 C18 0.930 1_555 1_555
C19 N2 1.391 1_555 1_555
C20 C6 1.386 1_555 1_555
H15 C20 0.930 1_555 1_555
C21 C19 1.397 1_555 1_555
H16 C21 0.931 1_555 1_555
C22 N6 1.411 1_555 1_555
C23 C3 1.390 1_555 1_555
H17 C23 0.929 1_555 1_555
C24 C8 1.395 1_555 1_555
H18 C24 0.931 1_555 1_555
C25 C18 1.393 1_555 1_555
H19 C25 0.928 1_555 1_555
C26 C21 1.390 1_555 1_555
H20 C26 0.931 1_555 1_555
C27 C5 1.392 1_555 1_555
H21 C27 0.929 1_555 1_555
C28 C14 1.383 1_555 1_555
H22 C28 0.930 1_555 1_555
C29 C23 1.395 1_555 1_555
H23 C29 0.931 1_555 1_555
C30 H24 0.930 1_555 1_555
C31 C15 1.393 1_555 1_555
H25 C31 0.930 1_555 1_555
C32 C19 1.394 1_555 1_555
H26 C32 0.931 1_555 1_555
C33 C30 1.392 1_555 1_555
H27 C33 0.931 1_555 1_555
C34 C22 1.396 1_555 1_555
H28 C34 0.930 1_555 1_555
C35 C26 1.390 1_555 1_555
H29 C35 0.929 1_555 1_555
C36 C32 1.386 1_555 1_555
H30 C36 0.929 1_555 1_555
Mo4 O14 1.981 1_555 1_555
W4 O14 1.927 1_555 1_555
Mo5 O15 2.017 1_555 1_555
Mo6 O20 2.096 1_555 1_555
W5 O16 1.942 1_555 1_555
W6 O15 1.879 1_555 1_555
O16 Mo5 1.926 1_555 1_555
O17 W4 1.899 1_555 1_555
O18 W5 1.952 1_555 1_555
O19 W6 1.721 1_555 1_555
O20 W4 1.870 1_555 1_555
O21 Mo6 1.982 1_555 1_555
O22 Mo4 2.053 1_555 1_555
N7 Mo4 1.989 1_555 1_555
N8 Mo4 1.745 1_555 1_555
N9 Mo4 2.096 1_555 1_555
O23 Mo4 2.174 1_555 1_555
N10 Mo5 2.117 1_555 1_555
O24 W4 2.026 1_555 1_555
O25 W5 1.739 1_555 1_555
N11 Mo5 1.733 1_555 1_555
N12 Mo6 1.749 1_555 1_555
O26 W4 1.713 1_555 1_555
C37 N9 1.400 1_555 1_555
C38 N10 1.386 1_555 1_555
C39 C37 1.389 1_555 1_555
H31 C39 0.928 1_555 1_555
C40 C38 1.392 1_555 1_555
H32 C40 0.929 1_555 1_555
C41 H33 0.929 1_555 1_555
C42 C37 1.392 1_555 1_555
H34 C42 0.928 1_555 1_555
C43 H35 0.929 1_555 1_555
C44 N8 1.367 1_555 1_555
C45 C40 1.385 1_555 1_555
H36 C45 0.930 1_555 1_555
C46 C41 1.390 1_555 1_555
H37 C46 0.932 1_555 1_555
C47 N11 1.378 1_555 1_555
C48 C43 1.397 1_555 1_555
H38 C48 0.929 1_555 1_555
C49 N12 1.406 1_555 1_555
C50 C47 1.391 1_555 1_555
H39 C50 0.929 1_555 1_555
C51 C50 1.387 1_555 1_555
H40 C51 0.929 1_555 1_555
C52 C39 1.392 1_555 1_555
H41 C52 0.930 1_555 1_555
C53 C44 1.404 1_555 1_555
H42 C53 0.931 1_555 1_555
C54 N7 1.408 1_555 1_555
C55 C48 1.393 1_555 1_555
H43 C55 0.929 1_555 1_555
C56 C49 1.390 1_555 1_555
H44 C56 0.932 1_555 1_555
C57 H45 0.928 1_555 1_555
C58 C53 1.390 1_555 1_555
H46 C58 0.931 1_555 1_555
C59 C49 1.401 1_555 1_555
H47 C59 0.928 1_555 1_555
C60 C54 1.388 1_555 1_555
H48 C60 0.930 1_555 1_555
C61 C47 1.388 1_555 1_555
H49 C61 0.929 1_555 1_555
C62 C56 1.394 1_555 1_555
H50 C62 0.930 1_555 1_555
C63 H51 0.931 1_555 1_555
C64 C57 1.392 1_555 1_555
H52 C64 0.929 1_555 1_555
C65 C63 1.388 1_555 1_555
H53 C65 0.929 1_555 1_555
C66 C60 1.389 1_555 1_555
H54 C66 0.930 1_555 1_555
C67 C54 1.385 1_555 1_555
H55 C67 0.928 1_555 1_555
C68 C51 1.391 1_555 1_555
H56 C68 0.930 1_555 1_555
C69 C61 1.388 1_555 1_555
H57 C69 0.931 1_555 1_555
C70 C38 1.396 1_555 1_555
H58 C70 0.933 1_555 1_555
C71 C70 1.394 1_555 1_555
H59 C71 0.931 1_555 1_555
C72 C45 1.392 1_555 1_555
H60 C72 0.930 1_555 1_555
C73 H61 0.970 1_555 1_555
H62 C73 0.970 1_555 1_555
C74 C73 1.522 1_555 1_555
H63 C74 0.969 1_555 1_555
H64 C74 0.970 1_555 1_555
N13 C74 1.532 1_555 1_555
C75 C73 1.476 1_555 1_555
H65 C75 0.971 1_555 1_555
H66 C75 0.970 1_555 1_555
C76 H67 0.968 1_555 1_555
H68 C76 0.971 1_555 1_555
C77 C76 1.613 1_555 1_555
H69 C77 0.970 1_555 1_555
H70 C77 0.970 1_555 1_555
C78 N13 1.601 1_555 1_555
H71 C78 0.971 1_555 1_555
H72 C78 0.971 1_555 1_555
C79 N13 1.418 1_555 1_555
H73 C79 0.970 1_555 1_555
H74 C79 0.970 1_555 1_555
C80 C77 1.490 1_555 1_555
H75 C80 0.960 1_555 1_555
H76 C80 0.962 1_555 1_555
H77 C80 0.960 1_555 1_555
C81 N13 1.575 1_555 1_555
H78 C81 0.970 1_555 1_555
H79 C81 0.972 1_555 1_555
C82 H80 0.969 1_555 1_555
H81 C82 0.969 1_555 1_555
C83 C78 1.615 1_555 1_555
H82 C83 0.969 1_555 1_555
H83 C83 0.972 1_555 1_555
C84 C82 1.528 1_555 1_555
H84 C84 0.959 1_555 1_555
H85 C84 0.959 1_555 1_555
H86 C84 0.961 1_555 1_555
C85 C81 1.654 1_555 1_555
H87 C85 0.970 1_555 1_555
H88 C85 0.971 1_555 1_555
C86 C75 1.537 1_555 1_555
H89 C86 0.962 1_555 1_555
H90 C86 0.958 1_555 1_555
H91 C86 0.962 1_555 1_555
C87 C85 1.529 1_555 1_555
H92 C87 0.976 1_555 1_555
H93 C87 0.963 1_555 1_555
C88 C87 1.529 1_555 1_555
H94 C88 0.959 1_555 1_555
H95 C88 0.959 1_555 1_555
H96 C88 0.959 1_555 1_555
N14 C89 1.511 1_555 1_555
C89 H97 0.970 1_555 1_555
H98 C89 0.972 1_555 1_555
C90 C89 1.560 1_555 1_555
H99 C90 0.971 1_555 1_555
H100 C90 0.971 1_555 1_555
C91 C90 1.497 1_555 1_555
H101 C91 0.970 1_555 1_555
H102 C91 0.971 1_555 1_555
C92 N14 1.554 1_555 1_555
H103 C92 0.972 1_555 1_555
H104 C92 0.971 1_555 1_555
C93 C91 1.597 1_555 1_555
H105 C93 0.960 1_555 1_555
H106 C93 0.958 1_555 1_555
H107 C93 0.962 1_555 1_555
C94 N14 1.610 1_555 1_555
H108 C94 0.970 1_555 1_555
H109 C94 0.969 1_555 1_555
C95 H110 0.968 1_555 1_555
H111 C95 0.959 1_555 1_555
H112 C95 0.950 1_555 1_555
C96 C94 1.428 1_555 1_555
H113 C96 0.972 1_555 1_555
H114 C96 0.970 1_555 1_555
C97 N14 1.471 1_555 1_555
H115 C97 0.971 1_555 1_555
H116 C97 0.968 1_555 1_555
C98 C95 1.422 1_555 1_555
H117 C98 0.971 1_555 1_555
H118 C98 0.969 1_555 1_555
C99 H119 0.972 1_555 1_555
H120 C99 0.964 1_555 1_555
C100 C97 1.444 1_555 1_555
H121 C100 0.969 1_555 1_555
H122 C100 0.970 1_555 1_555
C101 C99 1.543 1_555 1_555
H123 C101 0.969 1_555 1_555
H124 C101 0.950 1_555 1_555
H125 C101 0.960 1_555 1_555
C102 C92 1.588 1_555 1_555
H126 C102 0.970 1_555 1_555
H127 C102 0.972 1_555 1_555
C103 C102 1.329 1_555 1_555
H128 C103 0.971 1_555 1_555
H129 C103 0.970 1_555 1_555
C104 C103 1.534 1_555 1_555
H130 C104 0.963 1_555 1_555
H131 C104 0.961 1_555 1_555
H132 C104 0.954 1_555 1_555
C105 H133 0.971 1_555 1_555
H134 C105 0.970 1_555 1_555
C106 C105 1.454 1_555 1_555
H135 C106 0.970 1_555 1_555
H136 C106 0.970 1_555 1_555
N15 C108 1.424 1_555 1_555
C107 H137 0.964 1_555 1_555
H138 C107 0.977 1_555 1_555
C108 H139 0.969 1_555 1_555
H140 C108 0.972 1_555 1_555
C109 C106 1.573 1_555 1_555
H141 C109 0.969 1_555 1_555
H142 C109 0.971 1_555 1_555
C110 N15 1.518 1_555 1_555
H143 C110 0.970 1_555 1_555
H144 C110 0.970 1_555 1_555
C111 H145 0.964 1_555 1_555
H146 C111 0.948 1_555 1_555
H147 C111 0.961 1_555 1_555
C112 C105 1.488 1_555 1_555
H148 C112 0.960 1_555 1_555
H149 C112 0.959 1_555 1_555
H150 C112 0.962 1_555 1_555
C113 C108 1.521 1_555 1_555
H151 C113 0.972 1_555 1_555
H152 C113 0.969 1_555 1_555
C114 N15 1.475 1_555 1_555
H153 C114 0.970 1_555 1_555
H154 C114 0.971 1_555 1_555
C115 C113 1.524 1_555 1_555
H155 C115 0.978 1_555 1_555
H156 C115 0.963 1_555 1_555
C116 C107 1.526 1_555 1_555
H157 C116 0.963 1_555 1_555
H158 C116 0.981 1_555 1_555
C117 C115 1.527 1_555 1_555
H159 C117 0.959 1_555 1_555
H160 C117 0.964 1_555 1_555
H161 C117 0.956 1_555 1_555
C118 C114 1.580 1_555 1_555
H162 C118 0.974 1_555 1_555
H163 C118 0.967 1_555 1_555
C119 C118 1.528 1_555 1_555
H164 C119 0.966 1_555 1_555
H165 C119 0.966 1_555 1_555
C120 C119 1.536 1_555 1_555
H166 C120 0.958 1_555 1_555
H167 C120 0.956 1_555 1_555
H168 C120 0.974 1_555 1_555
C121 H169 0.961 1_555 1_555
H170 C121 0.959 1_555 1_555
H171 C121 0.959 1_555 1_555
C122 C121 1.530 1_555 1_555
H172 C122 0.968 1_555 1_555
H173 C122 0.970 1_555 1_555
C123 C122 1.536 1_555 1_555
H174 C123 0.976 1_555 1_555
H175 C123 0.965 1_555 1_555
C124 C123 1.534 1_555 1_555
H176 C124 0.968 1_555 1_555
H177 C124 0.978 1_555 1_555
C125 H178 0.970 1_555 1_555
H179 C125 0.969 1_555 1_555
N16 C124 1.463 1_555 1_555
C126 C125 1.534 1_555 1_555
H180 C126 0.972 1_555 1_555
H181 C126 0.969 1_555 1_555
C127 C126 1.529 1_555 1_555
H182 C127 0.966 1_555 1_555
H183 C127 0.979 1_555 1_555
C128 H184 0.968 1_555 1_555
H185 C128 0.967 1_555 1_555
C129 H186 0.969 1_555 1_555
H187 C129 0.972 1_555 1_555
C130 C128 1.525 1_555 1_555
H188 C130 0.964 1_555 1_555
H189 C130 0.975 1_555 1_555
C131 C129 1.526 1_555 1_555
H190 C131 0.968 1_555 1_555
H191 C131 0.971 1_555 1_555
C132 N16 1.470 1_555 1_555
H192 C132 0.969 1_555 1_555
H193 C132 0.971 1_555 1_555
C133 C130 1.530 1_555 1_555
H194 C133 0.957 1_555 1_555
H195 C133 0.970 1_555 1_555
H196 C133 0.957 1_555 1_555
C134 C131 1.532 1_555 1_555
H197 C134 0.962 1_555 1_555
H198 C134 0.960 1_555 1_555
H199 C134 0.957 1_555 1_555
C135 C127 1.531 1_555 1_555
H200 C135 0.958 1_555 1_555
H201 C135 0.959 1_555 1_555
H202 C135 0.961 1_555 1_555
C136 N16 1.467 1_555 1_555
H203 C136 0.969 1_555 1_555
H204 C136 0.970 1_555 1_555
Mo2 O6 2.152 1_555 1_555
Mo3 N3 1.985 1_555 1_555
Mo3 O6 2.185 1_555 1_555
Mo3 N5 2.076 1_555 1_555
W1 O5 1.943 1_555 1_555
W1 O7 1.807 1_555 1_555
W2 O3 1.913 1_555 1_555
W2 O4 2.016 1_555 1_555
W3 O8 1.975 1_555 1_555
W3 O11 1.897 1_555 1_555
W3 O12 1.973 1_555 1_555
C7 C27 1.391 1_555 1_555
C11 C16 1.397 1_555 1_555
C13 C17 1.391 1_555 1_555
C13 C20 1.389 1_555 1_555
C15 C22 1.389 1_555 1_555
C24 C25 1.389 1_555 1_555
C28 C29 1.385 1_555 1_555
C30 C31 1.399 1_555 1_555
C33 C34 1.391 1_555 1_555
C35 C36 1.390 1_555 1_555
Mo5 N9 1.953 1_555 1_555
Mo5 O23 2.168 1_555 1_555
Mo6 N7 2.044 1_555 1_555
Mo6 O23 2.209 1_555 1_555
Mo6 N10 1.954 1_555 1_555
W5 O22 1.861 1_555 1_555
W5 O24 1.903 1_555 1_555
W6 O17 1.971 1_555 1_555
W6 O18 1.920 1_555 1_555
W6 O21 1.931 1_555 1_555
C41 C42 1.395 1_555 1_555
C43 C44 1.399 1_555 1_555
C46 C52 1.397 1_555 1_555
C55 C58 1.387 1_555 1_555
C57 C59 1.392 1_555 1_555
C62 C64 1.392 1_555 1_555
C63 C67 1.389 1_555 1_555
C65 C66 1.388 1_555 1_555
C68 C69 1.389 1_555 1_555
C71 C72 1.398 1_555 1_555
C76 C79 1.523 1_555 1_555
C82 C83 1.499 1_555 1_555
C96 C98 1.372 1_555 1_555
C99 C100 1.529 1_555 1_555
N15 C109 1.643 1_555 1_555
C107 C110 1.533 1_555 1_555
C111 C116 1.536 1_555 1_555
C125 N16 1.468 1_555 1_555
C128 C136 1.529 1_555 1_555
C129 C132 1.531 1_555 1_555
#END

data_CSD_CIF_ICUMAX
_audit_creation_date 2017-01-04
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD ICUMAX
_database_code_depnum_ccdc_archive 'CCDC 1482320'
_chemical_formula_sum 'C24 H49 K1 N4 Si1'
_chemical_formula_moiety
;
C24 H49 K1 N4 Si1
;
_journal_coden_Cambridge 1220
_journal_volume 22
_journal_year 2016
_journal_page_first 14968
_journal_name_full 'Chem.-Eur.J. '
loop_
_publ_author_name
"M.Angeles Fuentes"
"A.Zabala"
"A.R.Kennedy"
"R.E.Mulvey"
_chemical_name_systematic
;
(N¹-(2-(dimethylamino)ethyl)-N¹,N²,N²-trimethylethane-1,2-diamine)-(N-
(2,6-diisopropylphenyl)-1,1,1-trimethylsilanamido)-potassium
;
_cell_volume   1431.405
_exptl_crystal_colour 'pale yellow'
_exptl_crystal_density_diffrn 1.069
_exptl_special_details
;
Air-sensitive,Moisture-sensitive,Oxygen-sensitive

;
_exptl_crystal_description 'Plate'
_diffrn_ambient_temperature 123
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.0474
_refine_ls_wR_factor_gt 0.0474
_symmetry_cell_setting triclinic
_symmetry_space_group_name_H-M 'P -1'
_symmetry_Int_Tables_number 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,-z
_cell_length_a 10.7947(8)
_cell_length_b 11.5872(8)
_cell_length_c 12.2466(8)
_cell_angle_alpha 92.169(5)
_cell_angle_beta 106.769(6)
_cell_angle_gamma 101.222(6)
_cell_formula_units_Z 2
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
K 2.03
N 0.68
Si 1.20
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
K1 K 0.56706(3) 0.18669(3) 0.24693(3)
Si1 Si 0.74633(4) 0.18082(4) -0.00797(4)
N1 N 0.74372(12) 0.19606(11) 0.12637(10)
N2 N 0.62437(14) 0.23358(13) 0.49444(12)
N3 N 0.37138(14) 0.26612(13) 0.33794(14)
N4 N 0.39223(14) 0.31425(13) 0.11126(13)
C1 C 0.84131(14) 0.21820(13) 0.22984(12)
C2 C 0.90742(14) 0.33591(13) 0.27978(13)
C3 C 0.99930(15) 0.35557(14) 0.38852(13)
H1 H 1.04230 0.43440 0.41970
C4 C 1.02974(15) 0.26309(14) 0.45255(13)
H2 H 1.09290 0.27790 0.52660
C5 C 0.96629(15) 0.14918(14) 0.40637(13)
H3 H 0.98620 0.08550 0.45010
C6 C 0.87415(15) 0.12434(13) 0.29805(13)
C7 C 0.81352(17) -0.00396(14) 0.25164(14)
H4 H 0.75310 -0.00500 0.17230
C8 C 0.87888(15) 0.43991(13) 0.21231(13)
H5 H 0.79340 0.41160 0.14990
C9 C 0.86257(19) 0.54353(15) 0.28377(15)
H6 H 0.79570 0.51550 0.32190
H7 H 0.83420 0.60360 0.23370
H8 H 0.94730 0.57810 0.34160
C10 C 0.98588(18) 0.48305(16) 0.15529(16)
H9 H 1.07100 0.51270 0.21440
H10 H 0.96200 0.54670 0.10850
H11 H 0.99330 0.41740 0.10640
C11 C 0.61421(17) 0.05279(15) -0.09401(14)
H12 H 0.63290 -0.02120 -0.06380
H13 H 0.61310 0.05070 -0.17440
H14 H 0.52770 0.06210 -0.08870
C12 C 0.9202(2) -0.07051(16) 0.24354(18)
H15 H 0.96970 -0.03120 0.19470
H16 H 0.87840 -0.15200 0.21040
H17 H 0.98100 -0.07090 0.32030
C13 C 0.73125(18) -0.06881(16) 0.32269(17)
H18 H 0.78880 -0.07130 0.40040
H19 H 0.69070 -0.14960 0.28680
H20 H 0.66170 -0.02700 0.32630
C14 C 0.90666(19) 0.15256(19) -0.02183(18)
H21 H 0.97960 0.21750 0.02080
H22 H 0.90270 0.14740 -0.10290
H23 H 0.92150 0.07800 0.00930
C15 C 0.71139(19) 0.30930(16) -0.09353(15)
H24 H 0.62280 0.32120 -0.09750
H25 H 0.71570 0.29240 -0.17120
H26 H 0.77750 0.38100 -0.05630
C16 C 0.50922(19) 0.23805(19) 0.53251(16)
H27 H 0.54020 0.27470 0.61270
H28 H 0.46050 0.15620 0.53190
C17 C 0.4155(2) 0.30542(19) 0.46118(18)
H29 H 0.33680 0.29760 0.48860
H30 H 0.45940 0.39030 0.47260
C18 C 0.4937(2) 0.42222(18) 0.1385(2)
H31 H 0.56850 0.40990 0.11270
H32 H 0.52410 0.44370 0.22160
H33 H 0.45710 0.48600 0.09970
C19 C 0.27737(19) 0.3298(2) 0.1458(2)
H34 H 0.20620 0.25790 0.11730
H35 H 0.24420 0.39700 0.10900
C20 C 0.3055(2) 0.3523(2) 0.2733(2)
H36 H 0.36210 0.43230 0.29950
H37 H 0.22100 0.35090 0.29030
C21 C 0.7088(2) 0.35014(19) 0.5063(2)
H38 H 0.66020 0.40100 0.45620
H39 H 0.78790 0.34360 0.48450
H40 H 0.73520 0.38460 0.58600
C22 C 0.3533(3) 0.2775(2) -0.01110(19)
H41 H 0.31800 0.33950 -0.05420
H42 H 0.28500 0.20420 -0.02920
H43 H 0.43060 0.26380 -0.03220
C23 C 0.2837(2) 0.15035(18) 0.31411(19)
H44 H 0.20450 0.15410 0.33680
H45 H 0.32950 0.09360 0.35750
H46 H 0.25770 0.12500 0.23190
C24 C 0.7016(2) 0.1559(2) 0.56218(19)
H47 H 0.73430 0.18820 0.64290
H48 H 0.77680 0.15060 0.53410
H49 H 0.64530 0.07700 0.55490
K1A K 0.43294(3) -0.18669(3) -0.24693(3)
Si1A Si 0.25367(4) -0.18082(4) 0.00797(4)
N1A N 0.25628(12) -0.19606(11) -0.12637(10)
N2A N 0.37563(14) -0.23358(13) -0.49444(12)
N3A N 0.62862(14) -0.26612(13) -0.33794(14)
N4A N 0.60777(14) -0.31425(13) -0.11126(13)
C1A C 0.15869(14) -0.21820(13) -0.22984(12)
C2A C 0.09258(14) -0.33591(13) -0.27978(13)
C3A C 0.00070(15) -0.35557(14) -0.38852(13)
H1A H -0.04230 -0.43440 -0.41970
C4A C -0.02974(15) -0.26309(14) -0.45255(13)
H2A H -0.09290 -0.27790 -0.52660
C5A C 0.03371(15) -0.14918(14) -0.40637(13)
H3A H 0.01380 -0.08550 -0.45010
C6A C 0.12585(15) -0.12434(13) -0.29805(13)
C7A C 0.18648(17) 0.00396(14) -0.25164(14)
H4A H 0.24690 0.00500 -0.17230
C8A C 0.12112(15) -0.43991(13) -0.21231(13)
H5A H 0.20660 -0.41160 -0.14990
C9A C 0.13743(19) -0.54353(15) -0.28377(15)
H6A H 0.20430 -0.51550 -0.32190
H7A H 0.16580 -0.60360 -0.23370
H8A H 0.05270 -0.57810 -0.34160
C10A C 0.01412(18) -0.48305(16) -0.15529(16)
H9A H -0.07100 -0.51270 -0.21440
H10A H 0.03800 -0.54670 -0.10850
H11A H 0.00670 -0.41740 -0.10640
C11A C 0.38579(17) -0.05279(15) 0.09401(14)
H12A H 0.36710 0.02120 0.06380
H13A H 0.38690 -0.05070 0.17440
H14A H 0.47230 -0.06210 0.08870
C12A C 0.0798(2) 0.07051(16) -0.24354(18)
H15A H 0.03030 0.03120 -0.19470
H16A H 0.12160 0.15200 -0.21040
H17A H 0.01900 0.07090 -0.32030
C13A C 0.26875(18) 0.06881(16) -0.32269(17)
H18A H 0.21120 0.07130 -0.40040
H19A H 0.30930 0.14960 -0.28680
H20A H 0.33830 0.02700 -0.32630
C14A C 0.09334(19) -0.15256(19) 0.02183(18)
H21A H 0.02040 -0.21750 -0.02080
H22A H 0.09730 -0.14740 0.10290
H23A H 0.07850 -0.07800 -0.00930
C15A C 0.28861(19) -0.30930(16) 0.09353(15)
H24A H 0.37720 -0.32120 0.09750
H25A H 0.28430 -0.29240 0.17120
H26A H 0.22250 -0.38100 0.05630
C16A C 0.49078(19) -0.23805(19) -0.53251(16)
H27A H 0.45980 -0.27470 -0.61270
H28A H 0.53950 -0.15620 -0.53190
C17A C 0.5845(2) -0.30542(19) -0.46118(18)
H29A H 0.66320 -0.29760 -0.48860
H30A H 0.54060 -0.39030 -0.47260
C18A C 0.5063(2) -0.42222(18) -0.1385(2)
H31A H 0.43150 -0.40990 -0.11270
H32A H 0.47590 -0.44370 -0.22160
H33A H 0.54290 -0.48600 -0.09970
C19A C 0.72263(19) -0.3298(2) -0.1458(2)
H34A H 0.79380 -0.25790 -0.11730
H35A H 0.75580 -0.39700 -0.10900
C20A C 0.6945(2) -0.3523(2) -0.2733(2)
H36A H 0.63790 -0.43230 -0.29950
H37A H 0.77900 -0.35090 -0.29030
C21A C 0.2912(2) -0.35014(19) -0.5063(2)
H38A H 0.33980 -0.40100 -0.45620
H39A H 0.21210 -0.34360 -0.48450
H40A H 0.26480 -0.38460 -0.58600
C22A C 0.6467(3) -0.2775(2) 0.01110(19)
H41A H 0.68200 -0.33950 0.05420
H42A H 0.71500 -0.20420 0.02920
H43A H 0.56940 -0.26380 0.03220
C23A C 0.7163(2) -0.15035(18) -0.31411(19)
H44A H 0.79550 -0.15410 -0.33680
H45A H 0.67050 -0.09360 -0.35750
H46A H 0.74230 -0.12500 -0.23190
C24A C 0.2984(2) -0.1559(2) -0.56218(19)
H47A H 0.26570 -0.18820 -0.64290
H48A H 0.22320 -0.15060 -0.53410
H49A H 0.35470 -0.07700 -0.55490
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
K1 N1 2.717 1_555 1_555
Si1 N1 1.657 1_555 1_555
N1 C1 1.372 1_555 1_555
N2 K1 2.920 1_555 1_555
N3 K1 2.931 1_555 1_555
N4 K1 2.823 1_555 1_555
C1 C2 1.432 1_555 1_555
C2 C3 1.391 1_555 1_555
C3 H1 0.950 1_555 1_555
C4 C3 1.387 1_555 1_555
H2 C4 0.950 1_555 1_555
C5 C4 1.378 1_555 1_555
H3 C5 0.950 1_555 1_555
C6 C1 1.433 1_555 1_555
C7 C6 1.518 1_555 1_555
H4 C7 1.000 1_555 1_555
C8 C2 1.518 1_555 1_555
H5 C8 1.000 1_555 1_555
C9 C8 1.526 1_555 1_555
H6 C9 0.979 1_555 1_555
H7 C9 0.980 1_555 1_555
H8 C9 0.980 1_555 1_555
C10 C8 1.529 1_555 1_555
H9 C10 0.980 1_555 1_555
H10 C10 0.980 1_555 1_555
H11 C10 0.980 1_555 1_555
C11 Si1 1.880 1_555 1_555
H12 C11 0.980 1_555 1_555
H13 C11 0.980 1_555 1_555
H14 C11 0.981 1_555 1_555
C12 C7 1.529 1_555 1_555
H15 C12 0.980 1_555 1_555
H16 C12 0.979 1_555 1_555
H17 C12 0.980 1_555 1_555
C13 C7 1.532 1_555 1_555
H18 C13 0.980 1_555 1_555
H19 C13 0.980 1_555 1_555
H20 C13 0.979 1_555 1_555
C14 Si1 1.875 1_555 1_555
H21 C14 0.980 1_555 1_555
H22 C14 0.980 1_555 1_555
H23 C14 0.980 1_555 1_555
C15 Si1 1.888 1_555 1_555
H24 C15 0.980 1_555 1_555
H25 C15 0.980 1_555 1_555
H26 C15 0.980 1_555 1_555
C16 N2 1.457 1_555 1_555
H27 C16 0.990 1_555 1_555
H28 C16 0.990 1_555 1_555
C17 N3 1.470 1_555 1_555
H29 C17 0.990 1_555 1_555
H30 C17 0.991 1_555 1_555
C18 N4 1.449 1_555 1_555
H31 C18 0.980 1_555 1_555
H32 C18 0.981 1_555 1_555
H33 C18 0.980 1_555 1_555
C19 N4 1.460 1_555 1_555
H34 C19 0.990 1_555 1_555
H35 C19 0.990 1_555 1_555
C20 N3 1.463 1_555 1_555
H36 C20 0.990 1_555 1_555
H37 C20 0.990 1_555 1_555
C21 N2 1.451 1_555 1_555
H38 C21 0.980 1_555 1_555
H39 C21 0.980 1_555 1_555
H40 C21 0.979 1_555 1_555
C22 N4 1.457 1_555 1_555
H41 C22 0.979 1_555 1_555
H42 C22 0.981 1_555 1_555
H43 C22 0.980 1_555 1_555
C23 N3 1.448 1_555 1_555
H44 C23 0.980 1_555 1_555
H45 C23 0.980 1_555 1_555
H46 C23 0.980 1_555 1_555
C24 N2 1.464 1_555 1_555
H47 C24 0.980 1_555 1_555
H48 C24 0.980 1_555 1_555
H49 C24 0.980 1_555 1_555
K1A N1A 2.717 1_555 1_555
Si1A N1A 1.657 1_555 1_555
N1A C1A 1.372 1_555 1_555
N2A K1A 2.920 1_555 1_555
N3A K1A 2.931 1_555 1_555
N4A K1A 2.823 1_555 1_555
C1A C2A 1.432 1_555 1_555
C2A C3A 1.391 1_555 1_555
C3A H1A 0.950 1_555 1_555
C4A C3A 1.387 1_555 1_555
H2A C4A 0.950 1_555 1_555
C5A C4A 1.378 1_555 1_555
H3A C5A 0.950 1_555 1_555
C6A C1A 1.433 1_555 1_555
C7A C6A 1.518 1_555 1_555
H4A C7A 1.000 1_555 1_555
C8A C2A 1.518 1_555 1_555
H5A C8A 1.000 1_555 1_555
C9A C8A 1.526 1_555 1_555
H6A C9A 0.979 1_555 1_555
H7A C9A 0.980 1_555 1_555
H8A C9A 0.980 1_555 1_555
C10A C8A 1.529 1_555 1_555
H9A C10A 0.980 1_555 1_555
H10A C10A 0.980 1_555 1_555
H11A C10A 0.980 1_555 1_555
C11A Si1A 1.880 1_555 1_555
H12A C11A 0.980 1_555 1_555
H13A C11A 0.980 1_555 1_555
H14A C11A 0.981 1_555 1_555
C12A C7A 1.529 1_555 1_555
H15A C12A 0.980 1_555 1_555
H16A C12A 0.979 1_555 1_555
H17A C12A 0.980 1_555 1_555
C13A C7A 1.532 1_555 1_555
H18A C13A 0.980 1_555 1_555
H19A C13A 0.980 1_555 1_555
H20A C13A 0.979 1_555 1_555
C14A Si1A 1.875 1_555 1_555
H21A C14A 0.980 1_555 1_555
H22A C14A 0.980 1_555 1_555
H23A C14A 0.980 1_555 1_555
C15A Si1A 1.888 1_555 1_555
H24A C15A 0.980 1_555 1_555
H25A C15A 0.980 1_555 1_555
H26A C15A 0.980 1_555 1_555
C16A N2A 1.457 1_555 1_555
H27A C16A 0.990 1_555 1_555
H28A C16A 0.990 1_555 1_555
C17A N3A 1.470 1_555 1_555
H29A C17A 0.990 1_555 1_555
H30A C17A 0.991 1_555 1_555
C18A N4A 1.449 1_555 1_555
H31A C18A 0.980 1_555 1_555
H32A C18A 0.981 1_555 1_555
H33A C18A 0.980 1_555 1_555
C19A N4A 1.460 1_555 1_555
H34A C19A 0.990 1_555 1_555
H35A C19A 0.990 1_555 1_555
C20A N3A 1.463 1_555 1_555
H36A C20A 0.990 1_555 1_555
H37A C20A 0.990 1_555 1_555
C21A N2A 1.451 1_555 1_555
H38A C21A 0.980 1_555 1_555
H39A C21A 0.980 1_555 1_555
H40A C21A 0.979 1_555 1_555
C22A N4A 1.457 1_555 1_555
H41A C22A 0.979 1_555 1_555
H42A C22A 0.981 1_555 1_555
H43A C22A 0.980 1_555 1_555
C23A N3A 1.448 1_555 1_555
H44A C23A 0.980 1_555 1_555
H45A C23A 0.980 1_555 1_555
H46A C23A 0.980 1_555 1_555
C24A N2A 1.464 1_555 1_555
H47A C24A 0.980 1_555 1_555
H48A C24A 0.980 1_555 1_555
H49A C24A 0.980 1_555 1_555
C5 C6 1.389 1_555 1_555
C16 C17 1.498 1_555 1_555
C19 C20 1.504 1_555 1_555
C5A C6A 1.389 1_555 1_555
C16A C17A 1.498 1_555 1_555
C19A C20A 1.504 1_555 1_555
#END

data_CSD_CIF_ICUMIF
_audit_creation_date 2017-01-04
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD ICUMIF
_database_code_depnum_ccdc_archive 'CCDC 1482322'
_chemical_formula_sum 'C21 H42 N3 Na1 Si1'
_chemical_formula_moiety
;
C21 H42 N3 Na1 Si1
;
_journal_coden_Cambridge 1220
_journal_volume 22
_journal_year 2016
_journal_page_first 14968
_journal_name_full 'Chem.-Eur.J. '
loop_
_publ_author_name
"M.Angeles Fuentes"
"A.Zabala"
"A.R.Kennedy"
"R.E.Mulvey"
_chemical_name_systematic
;
(N-(2,6-diisopropylphenyl)-1,1,1-trimethylsilanamido)-(N¹,N¹,N²,N²-tet
ramethylethane-1,2-diamine)-sodium
;
_cell_volume   1285.449
_exptl_crystal_colour 'colorless'
_exptl_crystal_density_diffrn 1.002
_exptl_special_details
;
Air-sensitive,Moisture-sensitive,Oxygen-sensitive

;
_exptl_crystal_description 'Block'
_diffrn_ambient_temperature 230
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.0476
_refine_ls_wR_factor_gt 0.0476
_symmetry_cell_setting triclinic
_symmetry_space_group_name_H-M 'P -1'
_symmetry_Int_Tables_number 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,-z
_cell_length_a 9.6554(9)
_cell_length_b 10.1664(7)
_cell_length_c 14.0432(11)
_cell_angle_alpha 87.602(6)
_cell_angle_beta 78.551(7)
_cell_angle_gamma 72.108(7)
_cell_formula_units_Z 2
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
N 0.68
Na 1.66
Si 1.20
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Na1 Na 0.65232(9) 1.03321(7) 0.29557(5)
Si1 Si 0.75361(5) 0.75686(4) 0.45065(3)
N1 N 0.71281(14) 0.80819(13) 0.34280(9)
N2 N 0.5767(2) 1.1376(2) 0.14446(13)
N3 N 0.7975(2) 1.19482(19) 0.24873(14)
C1 C 0.70154(17) 0.73699(15) 0.26472(10)
C2 C 0.56246(19) 0.72731(17) 0.25165(12)
C3 C 0.5516(2) 0.6653(2) 0.16838(14)
H1 H 0.45880 0.65990 0.16120
C4 C 0.6740(2) 0.6114(2) 0.09583(13)
H2 H 0.66470 0.57080 0.03940
C5 C 0.8093(2) 0.6181(2) 0.10752(13)
H3 H 0.89310 0.58040 0.05860
C6 C 0.82652(19) 0.67864(17) 0.18917(12)
C7 C 0.9794(2) 0.6831(2) 0.19783(14)
H4 H 0.96830 0.73540 0.25820
C8 C 1.0864(3) 0.5389(4) 0.2054(3)
H5 H 1.04440 0.49190 0.25980
H6 H 1.18020 0.54650 0.21550
H7 H 1.10260 0.48660 0.14590
C9 C 1.0482(3) 0.7557(4) 0.1139(2)
H8 H 1.05280 0.71090 0.05320
H9 H 1.14760 0.75100 0.12080
H10 H 0.98810 0.85170 0.11400
C10 C 0.4259(2) 0.7820(2) 0.33082(14)
H11 H 0.45180 0.83820 0.37630
C11 C 0.3859(3) 0.6660(3) 0.3884(2)
H12 H 0.36550 0.60500 0.34530
H13 H 0.29850 0.70390 0.43830
H14 H 0.46790 0.61420 0.41840
C12 C 0.2919(3) 0.8747(3) 0.2951(2)
H15 H 0.31690 0.95200 0.26120
H16 H 0.21120 0.90910 0.35000
H17 H 0.26180 0.82270 0.25100
C13 C 0.8083(3) 0.5645(2) 0.46623(18)
H18 H 0.72900 0.53030 0.45590
H19 H 0.82640 0.54300 0.53150
H20 H 0.89790 0.52090 0.41940
C14 C 0.5937(2) 0.8269(2) 0.55564(13)
H21 H 0.56620 0.92700 0.55760
H22 H 0.62330 0.79090 0.61600
H23 H 0.50950 0.79870 0.54720
C15 C 0.9042(3) 0.8199(3) 0.47804(19)
H24 H 0.99540 0.77870 0.43180
H25 H 0.91930 0.79410 0.54330
H26 H 0.87610 0.91980 0.47320
C16 C 0.6449(4) 1.0268(3) 0.0717(2)
H27 H 0.62490 1.06110 0.00880
H28 H 0.60400 0.95110 0.08920
H29 H 0.75130 0.99440 0.06870
C17 C 0.4165(4) 1.1880(4) 0.1461(3)
H30 H 0.39950 1.22130 0.08240
H31 H 0.36990 1.26280 0.19370
H32 H 0.37410 1.11310 0.16330
C18 C 0.6412(3) 1.2511(2) 0.12351(17)
H33 H 0.57420 1.33340 0.16060
H34 H 0.64720 1.27220 0.05440
C19 C 0.7905(3) 1.2231(3) 0.14664(16)
H35 H 0.85870 1.14350 0.10710
H36 H 0.82560 1.30300 0.12790
C20 C 0.7270(5) 1.3229(3) 0.3059(2)
H37 H 0.77080 1.39330 0.27800
H38 H 0.74170 1.30690 0.37220
H39 H 0.62160 1.35370 0.30540
C21 C 0.9522(4) 1.1380(4) 0.2595(3)
H40 H 0.99660 1.04970 0.22520
H41 H 0.95610 1.12520 0.32790
H42 H 1.00640 1.20150 0.23280
Na1A Na 0.34768(9) 0.96679(7) 0.70443(5)
Si1A Si 0.24639(5) 1.24314(4) 0.54935(3)
N1A N 0.28719(14) 1.19181(13) 0.65720(9)
N2A N 0.4233(2) 0.8624(2) 0.85554(13)
N3A N 0.2025(2) 0.80518(19) 0.75127(14)
C1A C 0.29846(17) 1.26301(15) 0.73528(10)
C2A C 0.43754(19) 1.27269(17) 0.74835(12)
C3A C 0.4484(2) 1.3347(2) 0.83162(14)
H1A H 0.54120 1.34010 0.83880
C4A C 0.3260(2) 1.3886(2) 0.90417(13)
H2A H 0.33530 1.42920 0.96060
C5A C 0.1907(2) 1.3819(2) 0.89248(13)
H3A H 0.10690 1.41960 0.94140
C6A C 0.17348(19) 1.32136(17) 0.81083(12)
C7A C 0.0206(2) 1.3169(2) 0.80217(14)
H4A H 0.03170 1.26460 0.74180
C8A C -0.0864(3) 1.4611(4) 0.7946(3)
H5A H -0.04440 1.50810 0.74020
H6A H -0.18020 1.45350 0.78450
H7A H -0.10260 1.51340 0.85410
C9A C -0.0482(3) 1.2443(4) 0.8861(2)
H8A H -0.05280 1.28910 0.94680
H9A H -0.14760 1.24900 0.87920
H10A H 0.01190 1.14830 0.88600
C10A C 0.5741(2) 1.2180(2) 0.66918(14)
H11A H 0.54820 1.16180 0.62370
C11A C 0.6141(3) 1.3340(3) 0.6116(2)
H12A H 0.63450 1.39500 0.65470
H13A H 0.70150 1.29610 0.56170
H14A H 0.53210 1.38580 0.58160
C12A C 0.7081(3) 1.1253(3) 0.7049(2)
H15A H 0.68310 1.04800 0.73880
H16A H 0.78880 1.09090 0.65000
H17A H 0.73820 1.17730 0.74900
C13A C 0.1917(3) 1.4355(2) 0.53377(18)
H18A H 0.27100 1.46970 0.54410
H19A H 0.17360 1.45700 0.46850
H20A H 0.10210 1.47910 0.58060
C14A C 0.4063(2) 1.1731(2) 0.44436(13)
H21A H 0.43380 1.07300 0.44240
H22A H 0.37670 1.20910 0.38400
H23A H 0.49050 1.20130 0.45280
C15A C 0.0958(3) 1.1801(3) 0.52196(19)
H24A H 0.00460 1.22130 0.56820
H25A H 0.08070 1.20590 0.45670
H26A H 0.12390 1.08020 0.52680
C16A C 0.3551(4) 0.9732(3) 0.9283(2)
H27A H 0.37510 0.93890 0.99120
H28A H 0.39600 1.04890 0.91080
H29A H 0.24870 1.00560 0.93130
C17A C 0.5835(4) 0.8120(4) 0.8539(3)
H30A H 0.60050 0.77870 0.91760
H31A H 0.63010 0.73720 0.80630
H32A H 0.62590 0.88690 0.83670
C18A C 0.3588(3) 0.7489(2) 0.87649(17)
H33A H 0.42580 0.66660 0.83940
H34A H 0.35280 0.72780 0.94560
C19A C 0.2095(3) 0.7769(3) 0.85336(16)
H35A H 0.14130 0.85650 0.89290
H36A H 0.17440 0.69700 0.87210
C20A C 0.2730(5) 0.6771(3) 0.6941(2)
H37A H 0.22920 0.60670 0.72200
H38A H 0.25830 0.69310 0.62780
H39A H 0.37840 0.64630 0.69460
C21A C 0.0478(4) 0.8620(4) 0.7405(3)
H40A H 0.00340 0.95030 0.77480
H41A H 0.04390 0.87480 0.67210
H42A H -0.00640 0.79850 0.76720
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Na1 N1 2.285 1_555 1_555
Si1 N1 1.663 1_555 1_555
N1 C1 1.379 1_555 1_555
N2 Na1 2.472 1_555 1_555
N3 Na1 2.461 1_555 1_555
C1 C2 1.424 1_555 1_555
C2 C3 1.388 1_555 1_555
C3 H1 0.939 1_555 1_555
C4 C3 1.381 1_555 1_555
H2 C4 0.941 1_555 1_555
C5 C4 1.371 1_555 1_555
H3 C5 0.940 1_555 1_555
C6 C1 1.428 1_555 1_555
C7 C6 1.519 1_555 1_555
H4 C7 0.990 1_555 1_555
C8 C7 1.526 1_555 1_555
H5 C8 0.971 1_555 1_555
H6 C8 0.970 1_555 1_555
H7 C8 0.969 1_555 1_555
C9 C7 1.514 1_555 1_555
H8 C9 0.970 1_555 1_555
H9 C9 0.970 1_555 1_555
H10 C9 0.970 1_555 1_555
C10 C2 1.518 1_555 1_555
H11 C10 0.989 1_555 1_555
C11 C10 1.507 1_555 1_555
H12 C11 0.971 1_555 1_555
H13 C11 0.969 1_555 1_555
H14 C11 0.969 1_555 1_555
C12 C10 1.511 1_555 1_555
H15 C12 0.971 1_555 1_555
H16 C12 0.970 1_555 1_555
H17 C12 0.970 1_555 1_555
C13 Si1 1.878 1_555 1_555
H18 C13 0.970 1_555 1_555
H19 C13 0.970 1_555 1_555
H20 C13 0.970 1_555 1_555
C14 Si1 1.890 1_555 1_555
H21 C14 0.970 1_555 1_555
H22 C14 0.970 1_555 1_555
H23 C14 0.970 1_555 1_555
C15 Si1 1.868 1_555 1_555
H24 C15 0.970 1_555 1_555
H25 C15 0.969 1_555 1_555
H26 C15 0.971 1_555 1_555
C16 N2 1.456 1_555 1_555
H27 C16 0.969 1_555 1_555
H28 C16 0.970 1_555 1_555
H29 C16 0.970 1_555 1_555
C17 N2 1.468 1_555 1_555
H30 C17 0.970 1_555 1_555
H31 C17 0.970 1_555 1_555
H32 C17 0.971 1_555 1_555
C18 N2 1.465 1_555 1_555
H33 C18 0.980 1_555 1_555
H34 C18 0.979 1_555 1_555
C19 N3 1.461 1_555 1_555
H35 C19 0.981 1_555 1_555
H36 C19 0.980 1_555 1_555
C20 N3 1.459 1_555 1_555
H37 C20 0.970 1_555 1_555
H38 C20 0.969 1_555 1_555
H39 C20 0.970 1_555 1_555
C21 N3 1.463 1_555 1_555
H40 C21 0.969 1_555 1_555
H41 C21 0.971 1_555 1_555
H42 C21 0.970 1_555 1_555
Na1A N1A 2.285 1_555 1_555
Si1A N1A 1.663 1_555 1_555
N1A C1A 1.379 1_555 1_555
N2A Na1A 2.472 1_555 1_555
N3A Na1A 2.461 1_555 1_555
C1A C2A 1.424 1_555 1_555
C2A C3A 1.388 1_555 1_555
C3A H1A 0.939 1_555 1_555
C4A C3A 1.381 1_555 1_555
H2A C4A 0.941 1_555 1_555
C5A C4A 1.371 1_555 1_555
H3A C5A 0.940 1_555 1_555
C6A C1A 1.428 1_555 1_555
C7A C6A 1.519 1_555 1_555
H4A C7A 0.990 1_555 1_555
C8A C7A 1.526 1_555 1_555
H5A C8A 0.971 1_555 1_555
H6A C8A 0.970 1_555 1_555
H7A C8A 0.969 1_555 1_555
C9A C7A 1.514 1_555 1_555
H8A C9A 0.970 1_555 1_555
H9A C9A 0.970 1_555 1_555
H10A C9A 0.970 1_555 1_555
C10A C2A 1.518 1_555 1_555
H11A C10A 0.989 1_555 1_555
C11A C10A 1.507 1_555 1_555
H12A C11A 0.971 1_555 1_555
H13A C11A 0.969 1_555 1_555
H14A C11A 0.969 1_555 1_555
C12A C10A 1.511 1_555 1_555
H15A C12A 0.971 1_555 1_555
H16A C12A 0.970 1_555 1_555
H17A C12A 0.970 1_555 1_555
C13A Si1A 1.878 1_555 1_555
H18A C13A 0.970 1_555 1_555
H19A C13A 0.970 1_555 1_555
H20A C13A 0.970 1_555 1_555
C14A Si1A 1.890 1_555 1_555
H21A C14A 0.970 1_555 1_555
H22A C14A 0.970 1_555 1_555
H23A C14A 0.970 1_555 1_555
C15A Si1A 1.868 1_555 1_555
H24A C15A 0.970 1_555 1_555
H25A C15A 0.969 1_555 1_555
H26A C15A 0.971 1_555 1_555
C16A N2A 1.456 1_555 1_555
H27A C16A 0.969 1_555 1_555
H28A C16A 0.970 1_555 1_555
H29A C16A 0.970 1_555 1_555
C17A N2A 1.468 1_555 1_555
H30A C17A 0.970 1_555 1_555
H31A C17A 0.970 1_555 1_555
H32A C17A 0.971 1_555 1_555
C18A N2A 1.465 1_555 1_555
H33A C18A 0.980 1_555 1_555
H34A C18A 0.979 1_555 1_555
C19A N3A 1.461 1_555 1_555
H35A C19A 0.981 1_555 1_555
H36A C19A 0.980 1_555 1_555
C20A N3A 1.459 1_555 1_555
H37A C20A 0.970 1_555 1_555
H38A C20A 0.969 1_555 1_555
H39A C20A 0.970 1_555 1_555
C21A N3A 1.463 1_555 1_555
H40A C21A 0.969 1_555 1_555
H41A C21A 0.971 1_555 1_555
H42A C21A 0.970 1_555 1_555
C5 C6 1.385 1_555 1_555
C18 C19 1.480 1_555 1_555
C5A C6A 1.385 1_555 1_555
C18A C19A 1.480 1_555 1_555
#END

data_CSD_CIF_OYIRIZ
_audit_creation_date 2016-10-21
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD OYIRIZ
_database_code_depnum_ccdc_archive 'CCDC 1486067'
_chemical_formula_sum 'C104 H140 Co2 K2 N8 O12 P4'
_chemical_formula_moiety
;
C72 H80 Co2 N4 P4 2-,2(C14 H27 K1 N1 O6 1+),2(C2 H3 N1)
;
_journal_coden_Cambridge 1220
_journal_year 2016
_journal_name_full 'Chem.-Eur.J. '
loop_
_publ_author_name
"S.Pelties"
"T.Maier"
"D.Herrmann"
"Bas de Bruin"
"C.Rebreyend"
"S.Gartner"
"I.G.Shenderovich"
"R.Wolf"
_chemical_name_systematic
;
bis((acetonitrile)-(18-crown-6)-potassium) 
bis(μ-diphosphenato)-bis(N¹,N²-bis(2,6-bis(isopropyl)phenyl)acenaphthylen
e-1,2-diaminato)-di-cobalt acetonitrile solvate
;
_cell_volume   5274.196
_exptl_crystal_colour 'dark yellow'
_exptl_crystal_density_diffrn 1.263
_exptl_crystal_description 'block'
_diffrn_ambient_temperature 123
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.03
_refine_ls_wR_factor_gt 0.03
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 21/c'
_symmetry_Int_Tables_number 14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,1/2+y,1/2-z
3 -x,-y,-z
4 x,-1/2-y,-1/2+z
_cell_length_a 12.94257(8)
_cell_length_b 20.57667(13)
_cell_length_c 20.14329(14)
_cell_angle_alpha 90
_cell_angle_beta 100.5255(6)
_cell_angle_gamma 90
_cell_formula_units_Z 2
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
Co 1.26
K 2.03
N 0.68
O 0.68
P 1.05
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Co1 Co 0.53300(2) 0.52330(2) 0.07879(2)
P1 P 0.61357(3) 0.52631(2) -0.01480(2)
P2 P 0.47135(3) 0.57600(2) -0.02269(2)
N1 N 0.47150(8) 0.57011(5) 0.14520(6)
N2 N 0.65258(9) 0.51611(5) 0.15146(6)
C1 C 0.3710(1) 0.59867(6) 0.14468(6)
C2 C 0.29121(10) 0.56168(7) 0.16571(7)
C3 C 0.19747(11) 0.59305(7) 0.17173(7)
H1 H 0.14330 0.56900 0.18660
C4 C 0.35521(10) 0.66482(7) 0.12740(7)
C5 C 0.63599(10) 0.54551(6) 0.20906(7)
C6 C 0.53735(10) 0.57413(6) 0.20564(7)
C7 C 0.62614(10) 0.58415(6) 0.31502(7)
C8 C 0.52787(10) 0.59907(6) 0.27259(7)
C9 C 0.44125(11) 0.70456(7) 0.10412(7)
H2 H 0.48790 0.67360 0.08520
C10 C 0.45220(11) 0.62915(7) 0.30197(7)
H3 H 0.38670 0.64130 0.27540
C11 C 0.74899(10) 0.48141(6) 0.15788(7)
C12 C 0.83909(10) 0.51261(7) 0.14379(7)
C13 C 0.75422(11) 0.41656(7) 0.18181(7)
C14 C 0.18193(11) 0.65828(8) 0.15650(8)
H4 H 0.11800 0.67880 0.16140
C15 C 0.64921(11) 0.59683(6) 0.38391(7)
C16 C 0.8355(1) 0.58132(7) 0.11582(7)
H5 H 0.76030 0.59290 0.09870
C17 C 0.69619(10) 0.55267(6) 0.27770(7)
C18 C 0.25999(11) 0.69360(7) 0.13408(8)
H6 H 0.24850 0.73820 0.12300
C19 C 0.85209(11) 0.38608(7) 0.19490(7)
H7 H 0.85700 0.34270 0.21140
C20 C 0.75165(12) 0.57852(7) 0.41832(7)
H8 H 0.77140 0.58540 0.46560
C21 C 0.47379(12) 0.64171(7) 0.37269(7)
H9 H 0.42100 0.66180 0.39280
C22 C 0.89507(12) 0.58773(8) 0.05720(8)
H10 H 0.97010 0.57980 0.07360
H11 H 0.88540 0.63160 0.03830
H12 H 0.86800 0.55590 0.02220
C23 C 0.30638(12) 0.48994(7) 0.18294(8)
H13 H 0.37340 0.47570 0.16940
C24 C 0.93507(11) 0.48009(7) 0.15813(8)
H14 H 0.99680 0.50110 0.14970
C25 C 0.65698(11) 0.38152(7) 0.19547(8)
H15 H 0.59420 0.40590 0.17160
C26 C 0.94222(11) 0.41769(7) 0.18438(8)
H16 H 1.00850 0.39670 0.19510
C27 C 0.21866(13) 0.44840(8) 0.14502(9)
H17 H 0.15260 0.45950 0.15960
H18 H 0.23490 0.40240 0.15450
H19 H 0.21170 0.45640 0.09640
C28 C 0.79528(11) 0.53693(7) 0.31217(7)
H20 H 0.84520 0.51720 0.28940
C29 C 0.56783(12) 0.62597(7) 0.41299(7)
H21 H 0.57870 0.63440 0.46010
C30 C 0.82132(11) 0.55087(7) 0.38266(7)
H22 H 0.89000 0.54060 0.40600
C31 C 0.87951(13) 0.62904(7) 0.17212(8)
H23 H 0.83580 0.62800 0.20700
H24 H 0.87930 0.67300 0.15340
H25 H 0.95160 0.61660 0.19200
C32 C 0.64865(13) 0.31188(8) 0.16878(9)
H26 H 0.65240 0.31200 0.12060
H27 H 0.58150 0.29300 0.17500
H28 H 0.70660 0.28590 0.19360
C33 C 0.50872(13) 0.73957(8) 0.16391(9)
H29 H 0.46350 0.76620 0.18710
H30 H 0.55990 0.76750 0.14740
H31 H 0.54590 0.70740 0.19540
C34 C 0.39789(14) 0.75294(9) 0.04847(10)
H32 H 0.35220 0.73010 0.01170
H33 H 0.45620 0.77320 0.03120
H34 H 0.35740 0.78660 0.06680
C35 C 0.65287(18) 0.38177(9) 0.27064(10)
H35 H 0.71020 0.35500 0.29490
H36 H 0.58540 0.36400 0.27750
H37 H 0.66040 0.42640 0.28780
C36 C 0.3161(3) 0.47771(11) 0.25824(11)
H38 H 0.37610 0.50220 0.28280
H39 H 0.32700 0.43120 0.26740
H40 H 0.25160 0.49190 0.27300
K1 K 0.91729(2) 0.69621(2) 0.45704(2)
O1 O 0.72219(8) 0.74012(5) 0.47819(5)
O2 O 0.79037(9) 0.76883(5) 0.35875(5)
O3 O 0.86351(9) 0.68605(6) 0.58649(6)
O4 O 0.96151(9) 0.69352(6) 0.32642(6)
O5 O 1.03102(10) 0.60889(6) 0.55516(6)
O6 O 1.09617(10) 0.63388(6) 0.43246(7)
N3 N 1.06000(15) 0.79640(9) 0.47131(10)
C37 C 0.68181(13) 0.77257(8) 0.36307(8)
H41 H 0.64730 0.73020 0.35080
H42 H 0.64650 0.80590 0.33140
C38 C 1.11261(13) 0.84084(8) 0.47881(8)
C39 C 0.71466(13) 0.75286(9) 0.54622(8)
H43 H 0.64050 0.76130 0.54970
H44 H 0.75660 0.79180 0.56250
C40 C 0.75505(14) 0.69514(9) 0.58836(8)
H45 H 0.74570 0.70210 0.63550
H46 H 0.71490 0.65590 0.57080
C41 C 1.17931(15) 0.89783(9) 0.48836(9)
H47 H 1.14290 0.93430 0.46300
H48 H 1.24480 0.88880 0.47210
H49 H 1.19540 0.90890 0.53650
C42 C 0.80611(16) 0.75565(9) 0.29216(8)
H50 H 0.77500 0.79080 0.26130
H51 H 0.77150 0.71420 0.27600
C43 C 0.67336(13) 0.79005(8) 0.43396(9)
H52 H 0.70860 0.83220 0.44640
H53 H 0.59850 0.79430 0.43790
C44 C 0.92178(16) 0.75117(9) 0.29277(9)
H54 H 0.93500 0.75080 0.24590
H55 H 0.95790 0.78940 0.31620
C45 C 1.07093(15) 0.68512(10) 0.32681(10)
H56 H 1.11060 0.72280 0.34900
H57 H 1.08370 0.68220 0.27990
C46 C 0.90631(17) 0.63102(10) 0.62503(9)
H58 H 0.86960 0.59100 0.60640
H59 H 0.89700 0.63590 0.67250
C47 C 1.02031(17) 0.62636(11) 0.62205(9)
H60 H 1.05510 0.66860 0.63440
H61 H 1.05420 0.59320 0.65440
C48 C 1.10675(16) 0.62431(11) 0.36417(11)
H62 H 1.06320 0.58710 0.34450
H63 H 1.18100 0.61520 0.36140
C49 C 1.13840(14) 0.60683(9) 0.54763(11)
H64 H 1.17810 0.57650 0.58100
H65 H 1.17030 0.65050 0.55550
C50 C 1.14316(15) 0.58458(10) 0.47780(12)
H66 H 1.21710 0.57770 0.47290
H67 H 1.10460 0.54310 0.46800
N4 N 0.34741(17) 0.48071(10) 0.43882(10)
C51 C 0.42598(17) 0.46609(9) 0.42577(9)
C52 C 0.52566(18) 0.44591(10) 0.40927(12)
H68 H 0.54400 0.47470 0.37440
H69 H 0.51990 0.40110 0.39240
H70 H 0.58040 0.44830 0.44980
Co1B Co 0.46700(2) 0.47670(2) -0.07879(2)
P1B P 0.38643(3) 0.47369(2) 0.01480(2)
P2B P 0.52865(3) 0.42400(2) 0.02269(2)
N1B N 0.52850(8) 0.42989(5) -0.14520(6)
N2B N 0.34742(9) 0.48389(5) -0.15146(6)
C1B C 0.6290(1) 0.40133(6) -0.14468(6)
C2B C 0.70879(10) 0.43832(7) -0.16571(7)
C3B C 0.80253(11) 0.40695(7) -0.17173(7)
H1B H 0.85670 0.43100 -0.18660
C4B C 0.64479(10) 0.33518(7) -0.12740(7)
C5B C 0.36401(10) 0.45449(6) -0.20906(7)
C6B C 0.46265(10) 0.42587(6) -0.20564(7)
C7B C 0.37386(10) 0.41585(6) -0.31502(7)
C8B C 0.47213(10) 0.40093(6) -0.27259(7)
C9B C 0.55875(11) 0.29544(7) -0.10412(7)
H2B H 0.51210 0.32640 -0.08520
C10B C 0.54780(11) 0.37085(7) -0.30197(7)
H3B H 0.61330 0.35870 -0.27540
C11B C 0.25101(10) 0.51859(6) -0.15788(7)
C12B C 0.16091(10) 0.48739(7) -0.14379(7)
C13B C 0.24578(11) 0.58344(7) -0.18181(7)
C14B C 0.81807(11) 0.34172(8) -0.15650(8)
H4B H 0.88200 0.32120 -0.16140
C15B C 0.35079(11) 0.40317(6) -0.38391(7)
C16B C 0.1645(1) 0.41868(7) -0.11582(7)
H5B H 0.23970 0.40710 -0.09870
C17B C 0.30381(10) 0.44733(6) -0.27770(7)
C18B C 0.74001(11) 0.30640(7) -0.13408(8)
H6B H 0.75150 0.26180 -0.12300
C19B C 0.14791(11) 0.61392(7) -0.19490(7)
H7B H 0.14300 0.65730 -0.21140
C20B C 0.24835(12) 0.42148(7) -0.41832(7)
H8B H 0.22860 0.41460 -0.46560
C21B C 0.52621(12) 0.35829(7) -0.37269(7)
H9B H 0.57900 0.33820 -0.39280
C22B C 0.10493(12) 0.41227(8) -0.05720(8)
H10B H 0.02990 0.42020 -0.07360
H11B H 0.11460 0.36840 -0.03830
H12B H 0.13200 0.44410 -0.02220
C23B C 0.69362(12) 0.51006(7) -0.18294(8)
H13B H 0.62660 0.52430 -0.16940
C24B C 0.06493(11) 0.51991(7) -0.15813(8)
H14B H 0.00320 0.49890 -0.14970
C25B C 0.34302(11) 0.61848(7) -0.19547(8)
H15B H 0.40580 0.59410 -0.17160
C26B C 0.05778(11) 0.58231(7) -0.18438(8)
H16B H -0.00850 0.60330 -0.19510
C27B C 0.78134(13) 0.55160(8) -0.14502(9)
H17B H 0.84740 0.54050 -0.15960
H18B H 0.76510 0.59760 -0.15450
H19B H 0.78830 0.54360 -0.09640
C28B C 0.20472(11) 0.46307(7) -0.31217(7)
H20B H 0.15480 0.48280 -0.28940
C29B C 0.43217(12) 0.37403(7) -0.41299(7)
H21B H 0.42130 0.36560 -0.46010
C30B C 0.17868(11) 0.44913(7) -0.38266(7)
H22B H 0.11000 0.45940 -0.40600
C31B C 0.12049(13) 0.37096(7) -0.17212(8)
H23B H 0.16420 0.37200 -0.20700
H24B H 0.12070 0.32700 -0.15340
H25B H 0.04840 0.38340 -0.19200
C32B C 0.35135(13) 0.68812(8) -0.16878(9)
H26B H 0.34760 0.68800 -0.12060
H27B H 0.41850 0.70700 -0.17500
H28B H 0.29340 0.71410 -0.19360
C33B C 0.49128(13) 0.26043(8) -0.16391(9)
H29B H 0.53650 0.23380 -0.18710
H30B H 0.44010 0.23250 -0.14740
H31B H 0.45410 0.29260 -0.19540
C34B C 0.60211(14) 0.24706(9) -0.04847(10)
H32B H 0.64780 0.26990 -0.01170
H33B H 0.54380 0.22680 -0.03120
H34B H 0.64260 0.21340 -0.06680
C35B C 0.34713(18) 0.61823(9) -0.27064(10)
H35B H 0.28980 0.64500 -0.29490
H36B H 0.41460 0.63600 -0.27750
H37B H 0.33960 0.57360 -0.28780
C36B C 0.6839(3) 0.52229(11) -0.25824(11)
H38B H 0.62390 0.49780 -0.28280
H39B H 0.67300 0.56880 -0.26740
H40B H 0.74840 0.50810 -0.27300
K1B K 0.08271(2) 0.30379(2) -0.45704(2)
O1B O 0.27781(8) 0.25988(5) -0.47819(5)
O2B O 0.20963(9) 0.23117(5) -0.35875(5)
O3B O 0.13649(9) 0.31395(6) -0.58649(6)
O4B O 0.03849(9) 0.30648(6) -0.32642(6)
O5B O -0.03102(10) 0.39111(6) -0.55516(6)
O6B O -0.09617(10) 0.36612(6) -0.43246(7)
N3B N -0.06000(15) 0.20360(9) -0.47131(10)
C37B C 0.31819(13) 0.22743(8) -0.36307(8)
H41B H 0.35270 0.26980 -0.35080
H42B H 0.35350 0.19410 -0.33140
C38B C -0.11261(13) 0.15916(8) -0.47881(8)
C39B C 0.28534(13) 0.24714(9) -0.54622(8)
H43B H 0.35950 0.23870 -0.54970
H44B H 0.24340 0.20820 -0.56250
C40B C 0.24495(14) 0.30486(9) -0.58836(8)
H45B H 0.25430 0.29790 -0.63550
H46B H 0.28510 0.34410 -0.57080
C41B C -0.17931(15) 0.10217(9) -0.48836(9)
H47B H -0.14290 0.06570 -0.46300
H48B H -0.24480 0.11120 -0.47210
H49B H -0.19540 0.09110 -0.53650
C42B C 0.19389(16) 0.24435(9) -0.29216(8)
H50B H 0.22500 0.20920 -0.26130
H51B H 0.22850 0.28580 -0.27600
C43B C 0.32664(13) 0.20995(8) -0.43396(9)
H52B H 0.29140 0.16780 -0.44640
H53B H 0.40150 0.20570 -0.43790
C44B C 0.07822(16) 0.24883(9) -0.29277(9)
H54B H 0.06500 0.24920 -0.24590
H55B H 0.04210 0.21060 -0.31620
C45B C -0.07093(15) 0.31488(10) -0.32681(10)
H56B H -0.11060 0.27720 -0.34900
H57B H -0.08370 0.31780 -0.27990
C46B C 0.09369(17) 0.36898(10) -0.62503(9)
H58B H 0.13040 0.40900 -0.60640
H59B H 0.10300 0.36410 -0.67250
C47B C -0.02031(17) 0.37364(11) -0.62205(9)
H60B H -0.05510 0.33140 -0.63440
H61B H -0.05420 0.40680 -0.65440
C48B C -0.10675(16) 0.37569(11) -0.36417(11)
H62B H -0.06320 0.41290 -0.34450
H63B H -0.18100 0.38480 -0.36140
C49B C -0.13840(14) 0.39317(9) -0.54763(11)
H64B H -0.17810 0.42350 -0.58100
H65B H -0.17030 0.34950 -0.55550
C50B C -0.14316(15) 0.41542(10) -0.47780(12)
H66B H -0.21710 0.42230 -0.47290
H67B H -0.10460 0.45690 -0.46800
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Co1 P1 2.316 1_555 1_555
P1 P2 2.086 1_555 1_555
P2 Co1 2.323 1_555 1_555
N1 Co1 1.934 1_555 1_555
N2 Co1 1.932 1_555 1_555
C1 N1 1.426 1_555 1_555
C2 C1 1.409 1_555 1_555
C3 C2 1.399 1_555 1_555
H1 C3 0.950 1_555 1_555
C4 C1 1.411 1_555 1_555
C5 N2 1.360 1_555 1_555
C6 N1 1.355 1_555 1_555
C7 C8 1.430 1_555 1_555
C8 C6 1.469 1_555 1_555
C9 C4 1.523 1_555 1_555
H2 C9 1.000 1_555 1_555
C10 C8 1.380 1_555 1_555
H3 C10 0.950 1_555 1_555
C11 N2 1.423 1_555 1_555
C12 C11 1.405 1_555 1_555
C13 C11 1.416 1_555 1_555
C14 C3 1.383 1_555 1_555
H4 C14 0.950 1_555 1_555
C15 C7 1.390 1_555 1_555
C16 C12 1.520 1_555 1_555
H5 C16 1.000 1_555 1_555
C17 C5 1.465 1_555 1_555
C18 C4 1.396 1_555 1_555
H6 C18 0.950 1_555 1_555
C19 C13 1.395 1_555 1_555
H7 C19 0.951 1_555 1_555
C20 C15 1.430 1_555 1_555
H8 C20 0.951 1_555 1_555
C21 C10 1.424 1_555 1_555
H9 C21 0.950 1_555 1_555
C22 C16 1.529 1_555 1_555
H10 C22 0.981 1_555 1_555
H11 C22 0.979 1_555 1_555
H12 C22 0.979 1_555 1_555
C23 C2 1.521 1_555 1_555
H13 C23 1.000 1_555 1_555
C24 C12 1.394 1_555 1_555
H14 C24 0.951 1_555 1_555
C25 C13 1.519 1_555 1_555
H15 C25 1.000 1_555 1_555
C26 C19 1.385 1_555 1_555
H16 C26 0.949 1_555 1_555
C27 C23 1.512 1_555 1_555
H17 C27 0.980 1_555 1_555
H18 C27 0.981 1_555 1_555
H19 C27 0.981 1_555 1_555
C28 C17 1.381 1_555 1_555
H20 C28 0.949 1_555 1_555
C29 C15 1.427 1_555 1_555
H21 C29 0.950 1_555 1_555
C30 C20 1.375 1_555 1_555
H22 C30 0.950 1_555 1_555
C31 C16 1.529 1_555 1_555
H23 C31 0.979 1_555 1_555
H24 C31 0.980 1_555 1_555
H25 C31 0.980 1_555 1_555
C32 C25 1.527 1_555 1_555
H26 C32 0.981 1_555 1_555
H27 C32 0.981 1_555 1_555
H28 C32 0.980 1_555 1_555
C33 C9 1.532 1_555 1_555
H29 C33 0.980 1_555 1_555
H30 C33 0.980 1_555 1_555
H31 C33 0.980 1_555 1_555
C34 C9 1.527 1_555 1_555
H32 C34 0.979 1_555 1_555
H33 C34 0.980 1_555 1_555
H34 C34 0.980 1_555 1_555
C35 C25 1.525 1_555 1_555
H35 C35 0.980 1_555 1_555
H36 C35 0.979 1_555 1_555
H37 C35 0.980 1_555 1_555
C36 C23 1.520 1_555 1_555
H38 C36 0.980 1_555 1_555
H39 C36 0.980 1_555 1_555
H40 C36 0.980 1_555 1_555
K1 O1 2.787 1_555 1_555
O1 C39 1.416 1_555 1_555
O2 K1 2.768 1_555 1_555
O3 K1 2.827 1_555 1_555
O4 K1 2.793 1_555 1_555
O5 K1 2.870 1_555 1_555
O6 K1 2.769 1_555 1_555
N3 K1 2.748 1_555 1_555
C37 O2 1.426 1_555 1_555
H41 C37 0.990 1_555 1_555
H42 C37 0.990 1_555 1_555
C38 N3 1.134 1_555 1_555
C39 H43 0.990 1_555 1_555
H44 C39 0.990 1_555 1_555
C40 O3 1.423 1_555 1_555
H45 C40 0.989 1_555 1_555
H46 C40 0.990 1_555 1_555
C41 C38 1.448 1_555 1_555
H47 C41 0.979 1_555 1_555
H48 C41 0.981 1_555 1_555
H49 C41 0.981 1_555 1_555
C42 O2 1.419 1_555 1_555
H50 C42 0.990 1_555 1_555
H51 C42 0.990 1_555 1_555
C43 O1 1.429 1_555 1_555
H52 C43 0.991 1_555 1_555
H53 C43 0.990 1_555 1_555
C44 O4 1.416 1_555 1_555
H54 C44 0.990 1_555 1_555
H55 C44 0.990 1_555 1_555
C45 O4 1.425 1_555 1_555
H56 C45 0.990 1_555 1_555
H57 C45 0.990 1_555 1_555
C46 O3 1.426 1_555 1_555
H58 C46 0.990 1_555 1_555
H59 C46 0.990 1_555 1_555
C47 O5 1.426 1_555 1_555
H60 C47 0.990 1_555 1_555
H61 C47 0.989 1_555 1_555
C48 O6 1.421 1_555 1_555
H62 C48 0.990 1_555 1_555
H63 C48 0.991 1_555 1_555
C49 O5 1.426 1_555 1_555
H64 C49 0.990 1_555 1_555
H65 C49 0.990 1_555 1_555
C50 O6 1.425 1_555 1_555
H66 C50 0.990 1_555 1_555
H67 C50 0.990 1_555 1_555
N4 C51 1.136 1_555 1_555
C51 C52 1.450 1_555 1_555
C52 H68 0.981 1_555 1_555
H69 C52 0.981 1_555 1_555
H70 C52 0.980 1_555 1_555
Co1B P1 2.326 1_555 1_555
P1B Co1 2.326 1_555 1_555
P2B Co1 2.331 1_555 1_555
N1B Co1B 1.934 1_555 1_555
N2B Co1B 1.932 1_555 1_555
C1B N1B 1.426 1_555 1_555
C2B C1B 1.409 1_555 1_555
C3B C2B 1.399 1_555 1_555
H1B C3B 0.950 1_555 1_555
C4B C1B 1.411 1_555 1_555
C5B N2B 1.360 1_555 1_555
C6B N1B 1.355 1_555 1_555
C7B C8B 1.430 1_555 1_555
C8B C6B 1.469 1_555 1_555
C9B C4B 1.523 1_555 1_555
H2B C9B 1.000 1_555 1_555
C10B C8B 1.380 1_555 1_555
H3B C10B 0.950 1_555 1_555
C11B N2B 1.423 1_555 1_555
C12B C11B 1.405 1_555 1_555
C13B C11B 1.416 1_555 1_555
C14B C3B 1.383 1_555 1_555
H4B C14B 0.950 1_555 1_555
C15B C7B 1.390 1_555 1_555
C16B C12B 1.520 1_555 1_555
H5B C16B 1.000 1_555 1_555
C17B C5B 1.465 1_555 1_555
C18B C4B 1.396 1_555 1_555
H6B C18B 0.950 1_555 1_555
C19B C13B 1.395 1_555 1_555
H7B C19B 0.951 1_555 1_555
C20B C15B 1.430 1_555 1_555
H8B C20B 0.951 1_555 1_555
C21B C10B 1.424 1_555 1_555
H9B C21B 0.950 1_555 1_555
C22B C16B 1.529 1_555 1_555
H10B C22B 0.981 1_555 1_555
H11B C22B 0.979 1_555 1_555
H12B C22B 0.979 1_555 1_555
C23B C2B 1.521 1_555 1_555
H13B C23B 1.000 1_555 1_555
C24B C12B 1.394 1_555 1_555
H14B C24B 0.951 1_555 1_555
C25B C13B 1.519 1_555 1_555
H15B C25B 1.000 1_555 1_555
C26B C19B 1.385 1_555 1_555
H16B C26B 0.949 1_555 1_555
C27B C23B 1.512 1_555 1_555
H17B C27B 0.980 1_555 1_555
H18B C27B 0.981 1_555 1_555
H19B C27B 0.981 1_555 1_555
C28B C17B 1.381 1_555 1_555
H20B C28B 0.949 1_555 1_555
C29B C15B 1.427 1_555 1_555
H21B C29B 0.950 1_555 1_555
C30B C20B 1.375 1_555 1_555
H22B C30B 0.950 1_555 1_555
C31B C16B 1.529 1_555 1_555
H23B C31B 0.979 1_555 1_555
H24B C31B 0.980 1_555 1_555
H25B C31B 0.980 1_555 1_555
C32B C25B 1.527 1_555 1_555
H26B C32B 0.981 1_555 1_555
H27B C32B 0.981 1_555 1_555
H28B C32B 0.980 1_555 1_555
C33B C9B 1.532 1_555 1_555
H29B C33B 0.980 1_555 1_555
H30B C33B 0.980 1_555 1_555
H31B C33B 0.980 1_555 1_555
C34B C9B 1.527 1_555 1_555
H32B C34B 0.979 1_555 1_555
H33B C34B 0.980 1_555 1_555
H34B C34B 0.980 1_555 1_555
C35B C25B 1.525 1_555 1_555
H35B C35B 0.980 1_555 1_555
H36B C35B 0.979 1_555 1_555
H37B C35B 0.980 1_555 1_555
C36B C23B 1.520 1_555 1_555
H38B C36B 0.980 1_555 1_555
H39B C36B 0.980 1_555 1_555
H40B C36B 0.980 1_555 1_555
K1B O1B 2.787 1_555 1_555
O1B C39B 1.416 1_555 1_555
O2B K1B 2.768 1_555 1_555
O3B K1B 2.827 1_555 1_555
O4B K1B 2.793 1_555 1_555
O5B K1B 2.870 1_555 1_555
O6B K1B 2.769 1_555 1_555
N3B K1B 2.748 1_555 1_555
C37B O2B 1.426 1_555 1_555
H41B C37B 0.990 1_555 1_555
H42B C37B 0.990 1_555 1_555
C38B N3B 1.134 1_555 1_555
C39B H43B 0.990 1_555 1_555
H44B C39B 0.990 1_555 1_555
C40B O3B 1.423 1_555 1_555
H45B C40B 0.989 1_555 1_555
H46B C40B 0.990 1_555 1_555
C41B C38B 1.448 1_555 1_555
H47B C41B 0.979 1_555 1_555
H48B C41B 0.981 1_555 1_555
H49B C41B 0.981 1_555 1_555
C42B O2B 1.419 1_555 1_555
H50B C42B 0.990 1_555 1_555
H51B C42B 0.990 1_555 1_555
C43B O1B 1.429 1_555 1_555
H52B C43B 0.991 1_555 1_555
H53B C43B 0.990 1_555 1_555
C44B O4B 1.416 1_555 1_555
H54B C44B 0.990 1_555 1_555
H55B C44B 0.990 1_555 1_555
C45B O4B 1.425 1_555 1_555
H56B C45B 0.990 1_555 1_555
H57B C45B 0.990 1_555 1_555
C46B O3B 1.426 1_555 1_555
H58B C46B 0.990 1_555 1_555
H59B C46B 0.990 1_555 1_555
C47B O5B 1.426 1_555 1_555
H60B C47B 0.990 1_555 1_555
H61B C47B 0.989 1_555 1_555
C48B O6B 1.421 1_555 1_555
H62B C48B 0.990 1_555 1_555
H63B C48B 0.991 1_555 1_555
C49B O5B 1.426 1_555 1_555
H64B C49B 0.990 1_555 1_555
H65B C49B 0.990 1_555 1_555
C50B O6B 1.425 1_555 1_555
H66B C50B 0.990 1_555 1_555
H67B C50B 0.990 1_555 1_555
P2 Co1B 2.331 1_555 1_555
C5 C6 1.396 1_555 1_555
C7 C17 1.434 1_555 1_555
C14 C18 1.385 1_555 1_555
C21 C29 1.373 1_555 1_555
C24 C26 1.385 1_555 1_555
C28 C30 1.427 1_555 1_555
C37 C43 1.496 1_555 1_555
C39 C40 1.497 1_555 1_555
C42 C44 1.498 1_555 1_555
C45 C48 1.490 1_555 1_555
C46 C47 1.491 1_555 1_555
C49 C50 1.491 1_555 1_555
Co1B P1B 2.316 1_555 1_555
Co1B P2B 2.323 1_555 1_555
P1B P2B 2.086 1_555 1_555
C5B C6B 1.396 1_555 1_555
C7B C17B 1.434 1_555 1_555
C14B C18B 1.385 1_555 1_555
C21B C29B 1.373 1_555 1_555
C24B C26B 1.385 1_555 1_555
C28B C30B 1.427 1_555 1_555
C37B C43B 1.496 1_555 1_555
C39B C40B 1.497 1_555 1_555
C42B C44B 1.498 1_555 1_555
C45B C48B 1.490 1_555 1_555
C46B C47B 1.491 1_555 1_555
C49B C50B 1.491 1_555 1_555
#END

data_CSD_CIF_PAHQOH
_audit_creation_date 2017-02-01
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD PAHQOH
_database_code_depnum_ccdc_archive 'CCDC 1052051'
_chemical_formula_sum 'C23 H37 O6'
_chemical_formula_moiety
;
C20 H28 O5,0.5(C6 H14),H2 O1
;
_journal_coden_Cambridge 780
_journal_volume 105
_journal_year 2015
_journal_page_first 273
_journal_name_full 'Fitoterapia '
loop_
_publ_author_name
"Dongyang He"
"Yuanping Li"
"Hongbo Tang"
"Ruijing Ma"
"Xiaonian Li"
"Liqin Wang"
_chemical_name_systematic
;
10a-hydroxy-4,7,11b-trimethyl-9-oxo-1,2,3,4,4a,5,6,6a,7,9,10a,11,11a,11b-tetra
decahydrophenanthro[3,2-b]furan-4-carboxylic acid hexane solvate monohydrate
;
_chemical_name_common
;
isoneocaesalpin H n-hexane solvate monohydrate
;
_cell_volume   4299.955
_exptl_crystal_colour 'colorless'
_exptl_crystal_density_diffrn 1.265
_exptl_special_details
;
Absolute configuration

;
_exptl_crystal_description 'prism'
_diffrn_ambient_temperature 100
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.0462
_refine_ls_wR_factor_gt 0.0462
_chemical_compound_source
;
twigs and leaves of Tara (Caesalpinia spinosa Kuntze)
;
_symmetry_cell_setting orthorhombic
_symmetry_space_group_name_H-M 'C 2 2 21'
_symmetry_Int_Tables_number 20
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 x,-y,-z
3 -x,y,1/2-z
4 -x,-y,1/2+z
5 1/2+x,1/2+y,z
6 1/2+x,1/2-y,-z
7 1/2-x,1/2+y,1/2-z
8 1/2-x,1/2-y,1/2+z
_cell_length_a 8.0451(2)
_cell_length_b 13.6830(3)
_cell_length_c 39.0617(10)
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 8
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
O 0.68
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
O1 O 0.6480(2) 0.51526(11) 0.95660(4)
O2 O 0.8477(2) 0.40411(11) 0.94802(4)
O3 O 0.8883(2) -0.00572(18) 0.79042(5)
H1 H 0.87670 0.00250 0.76920
O4 O 1.1528(3) 0.01375(16) 0.77699(5)
O5 O 0.94628(19) 0.26064(11) 0.97167(4)
H2 H 0.90170 0.27810 0.99010
C1 C 0.6868(3) 0.43051(16) 0.95191(6)
C2 C 0.8558(3) 0.29776(15) 0.94427(6)
C3 C 0.9401(3) 0.27088(16) 0.91093(6)
H3 H 1.06000 0.28650 0.91250
H4 H 0.89190 0.31020 0.89210
C4 C 0.9184(3) 0.16126(16) 0.90288(6)
H5 H 0.97140 0.12410 0.92200
C5 C 1.0100(3) 0.13089(16) 0.86905(6)
C6 C 0.9779(3) 0.01960(17) 0.86337(6)
H6 H 1.01520 -0.01160 0.88520
C7 C 1.0880(3) -0.02922(18) 0.83541(6)
C8 C 1.0464(3) -0.00296(18) 0.79824(6)
C9 C 0.9514(3) 0.19254(17) 0.83829(6)
H7 H 0.97610 0.26160 0.84260
H8 H 0.83140 0.18420 0.83520
H9 H 1.00960 0.17100 0.81760
C10 C 0.5807(3) 0.34466(16) 0.94825(6)
H10 H 0.46260 0.34460 0.94890
C11 C 0.6766(3) 0.26664(16) 0.94385(5)
C12 C 0.6389(3) 0.16206(15) 0.93624(6)
H11 H 0.51690 0.15700 0.93160
C13 C 0.6790(3) 0.09431(16) 0.96690(6)
H12 H 0.79980 0.08730 0.96910
H13 H 0.62900 0.02990 0.96300
H14 H 0.63370 0.12280 0.98790
C14 C 0.7320(3) 0.13388(15) 0.90268(6)
H15 H 0.67880 0.17120 0.88360
C15 C 0.7079(3) 0.02538(16) 0.89499(6)
H16 H 0.75520 -0.01390 0.91390
H17 H 0.58760 0.01080 0.89360
C16 C 0.7915(3) -0.00337(17) 0.86153(6)
H18 H 0.74050 0.03310 0.84230
H19 H 0.77520 -0.07410 0.85730
C17 C 1.1990(3) 0.14655(18) 0.87430(6)
H20 H 1.22170 0.21760 0.87540
H21 H 1.23190 0.11760 0.89650
C18 C 1.3052(3) 0.10204(19) 0.84619(6)
H22 H 1.42420 0.11210 0.85160
H23 H 1.28130 0.13530 0.82420
C19 C 1.2706(3) -0.00660(19) 0.84257(6)
H24 H 1.30450 -0.04020 0.86390
H25 H 1.33920 -0.03300 0.82370
C20 C 1.0636(4) -0.14174(18) 0.83662(7)
H26 H 0.94810 -0.15770 0.83090
H27 H 1.08900 -0.16570 0.85970
H28 H 1.13820 -0.17290 0.82010
O6 O 0.2721(2) 0.20000(13) 0.97226(4)
H29 H 0.266(4) 0.140(3) 0.9649(9)
H30 H 0.174(5) 0.222(3) 0.9714(9)
C21 C 0.195(2) 0.2452(15) 0.2563(5)
H31 H 0.12690 0.18500 0.25530
H32 H 0.19780 0.26270 0.28090
C22 C 0.070(2) 0.3221(17) 0.2423(5)
H33 H 0.12060 0.38780 0.24440
H34 H 0.05150 0.30940 0.21760
C23 C 0.3765(19) 0.2019(15) 0.2510(3)
H35 H 0.37810 0.13320 0.25820
H36 H 0.45580 0.23910 0.26490
H37 H 0.40750 0.20660 0.22680
C21B C -0.195(2) 0.2452(15) 0.2437(5)
H31B H -0.12690 0.18500 0.24470
H32B H -0.19780 0.26270 0.21910
C22B C -0.070(2) 0.3221(17) 0.2577(5)
H33B H -0.12060 0.38780 0.25560
H34B H -0.05150 0.30940 0.28240
C23B C -0.3765(19) 0.2019(15) 0.2490(3)
H35B H -0.37810 0.13320 0.24180
H36B H -0.45580 0.23910 0.23510
H37B H -0.40750 0.20660 0.27320
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
O1 C1 1.215 1_555 1_555
O2 C1 1.352 1_555 1_555
O3 H1 0.842 1_555 1_555
O4 C8 1.214 1_555 1_555
O5 H2 0.839 1_555 1_555
C1 C10 1.459 1_555 1_555
C2 O2 1.464 1_555 1_555
C3 C2 1.514 1_555 1_555
H3 C3 0.990 1_555 1_555
H4 C3 0.990 1_555 1_555
C4 C3 1.542 1_555 1_555
H5 C4 0.999 1_555 1_555
C5 C4 1.569 1_555 1_555
C6 C5 1.560 1_555 1_555
H6 C6 1.000 1_555 1_555
C7 C6 1.557 1_555 1_555
C8 O3 1.309 1_555 1_555
C9 C5 1.542 1_555 1_555
H7 C9 0.980 1_555 1_555
H8 C9 0.980 1_555 1_555
H9 C9 0.979 1_555 1_555
C10 H10 0.950 1_555 1_555
C11 C2 1.503 1_555 1_555
C12 C11 1.493 1_555 1_555
H11 C12 1.000 1_555 1_555
C13 C12 1.548 1_555 1_555
H12 C13 0.980 1_555 1_555
H13 C13 0.981 1_555 1_555
H14 C13 0.979 1_555 1_555
C14 C4 1.546 1_555 1_555
H15 C14 1.000 1_555 1_555
C15 C14 1.527 1_555 1_555
H16 C15 0.990 1_555 1_555
H17 C15 0.990 1_555 1_555
C16 C6 1.534 1_555 1_555
H18 C16 0.991 1_555 1_555
H19 C16 0.991 1_555 1_555
C17 C5 1.549 1_555 1_555
H20 C17 0.990 1_555 1_555
H21 C17 0.989 1_555 1_555
C18 C17 1.519 1_555 1_555
H22 C18 0.990 1_555 1_555
H23 C18 0.991 1_555 1_555
C19 C7 1.527 1_555 1_555
H24 C19 0.990 1_555 1_555
H25 C19 0.989 1_555 1_555
C20 C7 1.553 1_555 1_555
H26 C20 0.980 1_555 1_555
H27 C20 0.981 1_555 1_555
H28 C20 0.979 1_555 1_555
O6 H29 0.871 1_555 1_555
H30 O6 0.845 1_555 1_555
C21 H31 0.990 1_555 1_555
H32 C21 0.991 1_555 1_555
C22 C21 1.555 1_555 1_555
H33 C22 0.990 1_555 1_555
H34 C22 0.992 1_555 1_555
C23 C21 1.589 1_555 1_555
H35 C23 0.981 1_555 1_555
H36 C23 0.980 1_555 1_555
H37 C23 0.980 1_555 1_555
C21B H31B 0.990 1_555 1_555
H32B C21B 0.991 1_555 1_555
C22B C22 1.277 1_555 1_555
H33B C22B 0.990 1_555 1_555
H34B C22B 0.992 1_555 1_555
C23B C21B 1.589 1_555 1_555
H35B C23B 0.981 1_555 1_555
H36B C23B 0.980 1_555 1_555
H37B C23B 0.980 1_555 1_555
O5 C2 1.390 1_555 1_555
C7 C8 1.533 1_555 1_555
C10 C11 1.328 1_555 1_555
C12 C14 1.558 1_555 1_555
C15 C16 1.522 1_555 1_555
C18 C19 1.519 1_555 1_555
C21B C22B 1.555 1_555 1_555
#END

data_CSD_CIF_UZOYIT
_audit_creation_date 2016-11-08
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD UZOYIT
_database_code_depnum_ccdc_archive 'CCDC 883767'
_chemical_formula_sum 'C58 H58 N4 O1 Ru1'
_chemical_formula_moiety
;
C54 H50 N4 Ru1,C4 H8 O1
;
_journal_coden_Cambridge 579
_journal_volume 35
_journal_year 2016
_journal_page_first 3641
_journal_name_full 'Organometallics '
loop_
_publ_author_name
"D.Paul"
"B.Beiring"
"M.Plois"
"N.Ortega"
"S.Kock"
"D.Schluns"
"J.Neugebauer"
"R.Wolf"
"F.Glorius"
_chemical_name_systematic
;
(η⁴-1,3-bis(1-(1-naphthyl)ethyl)imidazolidin-2-ylidene)-(1,3-Bis(1-(1-napht
hyl)ethyl)imidazolidin-2-ylidene-diyl)-ruthenium tetrahydrofuran solvate
;
_cell_volume   4557.017
_exptl_crystal_colour 'yellow'
_exptl_crystal_density_diffrn 1.353
_exptl_special_details
;
Absolute configuration

;
_exptl_crystal_description 'block'
_diffrn_ambient_temperature 153
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.0347
_refine_ls_wR_factor_gt 0.0347
_symmetry_cell_setting orthorhombic
_symmetry_space_group_name_H-M 'P 21 21 21'
_symmetry_Int_Tables_number 19
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2-x,-y,1/2+z
3 -x,1/2+y,1/2-z
4 1/2+x,1/2-y,-z
_cell_length_a 11.1012(1)
_cell_length_b 13.1064(1)
_cell_length_c 31.3204(3)
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
N 0.68
O 0.68
Ru 1.46
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C 0.9631(3) 0.1920(3) 0.84225(9)
C2 C 1.1056(3) 0.2213(2) 0.78871(9)
H1 H 1.16920 0.16840 0.78880
H2 H 1.13580 0.28300 0.77390
C3 C 0.9891(3) 0.1820(3) 0.76854(10)
H3 H 0.94690 0.23660 0.75260
H4 H 1.00460 0.12380 0.74920
C4 C 1.1473(3) 0.2631(3) 0.86705(11)
H5 H 1.18990 0.19730 0.87280
C5 C 1.0676(3) 0.2857(3) 0.90614(11)
C6 C 0.8026(3) 0.1040(2) 0.80176(10)
H6 H 0.80560 0.06100 0.77540
C7 C 0.7036(3) 0.1834(3) 0.79494(12)
H7 H 0.69500 0.22500 0.82080
H8 H 0.62720 0.14880 0.78890
H9 H 0.72500 0.22740 0.77080
C8 C 1.2423(3) 0.3404(3) 0.85421(10)
C9 C 1.3594(3) 0.3080(3) 0.85202(10)
H10 H 1.37660 0.23860 0.85830
C10 C 1.4546(3) 0.3724(3) 0.84099(12)
H11 H 1.53470 0.34700 0.84000
C11 C 1.4315(3) 0.4722(3) 0.83161(12)
H12 H 1.49610 0.51650 0.82450
C12 C 1.1990(4) -0.0347(2) 0.82339(12)
C13 C 1.2880(4) 0.6132(3) 0.82256(12)
H13 H 1.35230 0.65710 0.81460
C14 C 1.1740(4) 0.6508(3) 0.82419(13)
H14 H 1.15950 0.72070 0.81810
C15 C 1.0772(4) 0.5861(3) 0.83486(12)
H15 H 0.99760 0.61270 0.83580
C16 C 1.0970(3) 0.4856(3) 0.8438(1)
H16 H 1.03050 0.44250 0.85010
C17 C 1.1002(5) -0.0547(2) 0.79672(12)
H17 H 1.02290 -0.06490 0.80900
C18 C 1.4163(4) 0.0005(3) 0.83050(17)
H18 H 1.49350 0.00830 0.81780
C19 C 1.2153(3) 0.4445(3) 0.84383(10)
C20 C 1.3127(3) 0.5103(3) 0.83240(11)
C21 C 1.1899(3) -0.0225(2) 0.86874(11)
C22 C 0.9918(3) 0.0976(3) 0.93734(10)
C23 C 1.0792(3) 0.0526(3) 1.00244(12)
H19 H 1.05090 0.03000 1.03090
H20 H 1.15620 0.08990 1.00560
C24 C 1.2903(3) 0.0005(3) 0.89207(13)
H21 H 1.28320 0.01000 0.92200
C25 C 1.0912(4) -0.0367(3) 0.97171(11)
H22 H 1.17460 -0.06340 0.97090
H23 H 1.03490 -0.09270 0.97900
C26 C 0.9536(3) 0.2135(3) 0.99767(11)
H24 H 1.02840 0.25520 1.00150
C27 C 0.8934(4) 0.2019(4) 1.04122(10)
H25 H 0.82120 0.15940 1.03840
H26 H 0.87060 0.26940 1.05210
H27 H 0.94970 0.16960 1.06120
C28 C 1.0666(3) -0.0366(3) 0.88944(11)
H28 H 1.00560 -0.00450 0.87020
C29 C 1.0346(4) -0.1505(3) 0.89338(15)
H29 H 1.09680 -0.18550 0.91010
H30 H 1.02990 -0.18090 0.86480
H31 H 0.95660 -0.15770 0.90770
C30 C 0.8747(3) 0.2665(3) 0.96479(11)
C31 C 0.7651(3) 0.2177(3) 0.9513(1)
C32 C 0.7162(3) 0.2577(3) 0.91264(12)
C33 C 0.7764(3) 0.3411(3) 0.89437(13)
C34 C 0.8277(4) 0.5221(3) 0.91582(16)
H32 H 0.79400 0.54840 0.89020
C35 C 0.8776(5) 0.5882(4) 0.94567(19)
H33 H 0.87780 0.65960 0.94040
C36 C 0.9263(5) 0.5511(4) 0.98263(18)
H34 H 0.95940 0.59690 1.00300
C37 C 1.4044(4) 0.0107(3) 0.87262(17)
H35 H 1.47310 0.02490 0.88970
C38 C 0.9277(4) 0.4458(4) 0.99062(15)
H36 H 0.96250 0.42040 1.01620
C39 C 0.8783(3) 0.3787(3) 0.96109(12)
C40 C 1.1136(7) -0.0597(3) 0.75315(15)
H37 H 1.04520 -0.07170 0.73560
C41 C 0.8270(3) 0.4174(3) 0.92328(13)
C42 C 0.7744(3) 0.0328(3) 0.83894(11)
C43 C 0.7979(3) 0.0629(2) 0.88065(11)
C44 C 0.7617(3) -0.0094(3) 0.91271(11)
H38 H 0.77340 0.00850 0.94180
C45 C 0.7120(3) -0.1013(3) 0.90395(13)
H39 H 0.68980 -0.14500 0.92680
C46 C 0.6464(4) -0.2307(3) 0.85184(15)
H40 H 0.62980 -0.27700 0.87440
C47 C 0.6252(4) -0.2598(3) 0.81077(16)
H41 H 0.59600 -0.32630 0.80470
C48 C 0.6471(3) -0.1900(3) 0.77743(14)
H42 H 0.62790 -0.20870 0.74890
C49 C 0.6950(3) -0.0968(3) 0.78534(12)
H43 H 0.71120 -0.05210 0.76220
C50 C 1.3147(5) -0.0219(3) 0.80413(15)
C51 C 0.7219(3) -0.0641(3) 0.82826(11)
C52 C 0.6924(3) -0.1336(3) 0.86142(13)
C53 C 1.3242(7) -0.0308(4) 0.7594(2)
H44 H 1.40120 -0.02490 0.74640
C54 C 1.2269(9) -0.0473(5) 0.73444(18)
H45 H 1.23540 -0.05050 0.70430
N1 N 1.0641(2) 0.2448(2) 0.83233(8)
N2 N 0.9201(2) 0.1501(2) 0.80664(8)
N3 N 0.9885(2) 0.1143(2) 0.98059(9)
N4 N 1.0577(3) 0.0139(2) 0.93081(9)
Ru1 Ru 0.89652(2) 0.196824(17) 0.902050(7)
H46 H 1.108(4) 0.266(3) 0.9306(11)
H47 H 1.043(3) 0.352(3) 0.9062(11)
H48 H 0.651(4) 0.233(3) 0.8961(14)
H49 H 0.739(4) 0.162(3) 0.9665(12)
H50 H 0.757(4) 0.355(3) 0.8695(14)
O1 O 0.4235(7) 0.6475(5) 0.9306(2)
C55 C 0.3104(7) 0.5968(5) 0.9504(2)
H51 H 0.33210 0.54170 0.97060
H52 H 0.25580 0.56940 0.92820
C56 C 0.2557(8) 0.6876(6) 0.9732(2)
H53 H 0.16670 0.68220 0.97310
H54 H 0.28350 0.68960 1.00320
C57 C 0.2905(4) 0.7737(3) 0.95248(15)
H55 H 0.32270 0.82320 0.97350
H56 H 0.21960 0.80510 0.93850
C58 C 0.3780(6) 0.7534(4) 0.92192(19)
H57 H 0.44460 0.80340 0.92410
H58 H 0.34310 0.75740 0.89290
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
C1 N1 1.354 1_555 1_555
C2 H1 0.990 1_555 1_555
H2 C2 0.991 1_555 1_555
C3 C2 1.529 1_555 1_555
H3 C3 0.990 1_555 1_555
H4 C3 0.989 1_555 1_555
C4 H5 1.000 1_555 1_555
C5 C4 1.539 1_555 1_555
C6 H6 1.000 1_555 1_555
C7 C6 1.529 1_555 1_555
H7 C7 0.981 1_555 1_555
H8 C7 0.980 1_555 1_555
H9 C7 0.980 1_555 1_555
C8 C4 1.517 1_555 1_555
C9 C8 1.369 1_555 1_555
H10 C9 0.950 1_555 1_555
C10 C9 1.396 1_555 1_555
H11 C10 0.950 1_555 1_555
C11 C10 1.365 1_555 1_555
H12 C11 0.949 1_555 1_555
C12 C17 1.403 1_555 1_555
C13 H13 0.950 1_555 1_555
C14 C13 1.359 1_555 1_555
H14 C14 0.950 1_555 1_555
C15 C14 1.409 1_555 1_555
H15 C15 0.950 1_555 1_555
C16 C15 1.364 1_555 1_555
H16 C16 0.950 1_555 1_555
C17 H17 0.950 1_555 1_555
C18 H18 0.950 1_555 1_555
C19 C8 1.434 1_555 1_555
C20 C11 1.410 1_555 1_555
C21 C12 1.433 1_555 1_555
C22 N3 1.373 1_555 1_555
C23 H19 0.990 1_555 1_555
H20 C23 0.990 1_555 1_555
C24 C21 1.366 1_555 1_555
H21 C24 0.949 1_555 1_555
C25 C23 1.521 1_555 1_555
H22 C25 0.990 1_555 1_555
H23 C25 0.991 1_555 1_555
C26 H24 1.001 1_555 1_555
C27 C26 1.527 1_555 1_555
H25 C27 0.980 1_555 1_555
H26 C27 0.981 1_555 1_555
H27 C27 0.981 1_555 1_555
C28 C21 1.526 1_555 1_555
H28 C28 0.999 1_555 1_555
C29 C28 1.539 1_555 1_555
H29 C29 0.981 1_555 1_555
H30 C29 0.981 1_555 1_555
H31 C29 0.980 1_555 1_555
C30 C26 1.520 1_555 1_555
C31 C30 1.438 1_555 1_555
C32 C31 1.427 1_555 1_555
C33 C32 1.403 1_555 1_555
C34 H32 0.950 1_555 1_555
C35 C34 1.390 1_555 1_555
H33 C35 0.950 1_555 1_555
C36 C35 1.367 1_555 1_555
H34 C36 0.950 1_555 1_555
C37 C18 1.333 1_555 1_555
H35 C37 0.950 1_555 1_555
C38 C36 1.403 1_555 1_555
H36 C38 0.950 1_555 1_555
C39 C30 1.476 1_555 1_555
C40 C17 1.374 1_555 1_555
H37 C40 0.950 1_555 1_555
C41 C33 1.461 1_555 1_555
C42 C6 1.525 1_555 1_555
C43 C42 1.389 1_555 1_555
C44 C43 1.438 1_555 1_555
H38 C44 0.950 1_555 1_555
C45 C44 1.353 1_555 1_555
H39 C45 0.949 1_555 1_555
C46 H40 0.949 1_555 1_555
C47 C46 1.362 1_555 1_555
H41 C47 0.949 1_555 1_555
C48 C47 1.409 1_555 1_555
H42 C48 0.951 1_555 1_555
C49 C48 1.355 1_555 1_555
H43 C49 0.949 1_555 1_555
C50 C12 1.429 1_555 1_555
C51 C42 1.437 1_555 1_555
C52 C45 1.415 1_555 1_555
C53 C50 1.410 1_555 1_555
H44 C53 0.950 1_555 1_555
C54 C40 1.397 1_555 1_555
H45 C54 0.950 1_555 1_555
N1 C2 1.474 1_555 1_555
N2 C1 1.332 1_555 1_555
N3 C23 1.462 1_555 1_555
N4 C22 1.334 1_555 1_555
Ru1 C1 2.015 1_555 1_555
H46 C5 0.925 1_555 1_555
H47 C5 0.911 1_555 1_555
H48 C32 0.947 1_555 1_555
H49 C31 0.918 1_555 1_555
H50 C33 0.828 1_555 1_555
O1 C55 1.550 1_555 1_555
C55 H51 0.990 1_555 1_555
H52 C55 0.990 1_555 1_555
C56 C55 1.515 1_555 1_555
H53 C56 0.991 1_555 1_555
H54 C56 0.989 1_555 1_555
C57 C56 1.358 1_555 1_555
H55 C57 0.991 1_555 1_555
H56 C57 0.990 1_555 1_555
C58 O1 1.502 1_555 1_555
H57 C58 0.990 1_555 1_555
H58 C58 0.989 1_555 1_555
C3 N2 1.478 1_555 1_555
C4 N1 1.447 1_555 1_555
C5 Ru1 2.232 1_555 1_555
C6 N2 1.446 1_555 1_555
C13 C20 1.410 1_555 1_555
C16 C19 1.419 1_555 1_555
C18 C50 1.428 1_555 1_555
C19 C20 1.429 1_555 1_555
C22 Ru1 2.008 1_555 1_555
C24 C37 1.412 1_555 1_555
C25 N4 1.490 1_555 1_555
C26 N3 1.458 1_555 1_555
C28 N4 1.458 1_555 1_555
C30 Ru1 2.180 1_555 1_555
C31 Ru1 2.141 1_555 1_555
C32 Ru1 2.180 1_555 1_555
C33 Ru1 2.326 1_555 1_555
C34 C41 1.392 1_555 1_555
C38 C39 1.389 1_555 1_555
C39 C41 1.409 1_555 1_555
C43 Ru1 2.175 1_555 1_555
C46 C52 1.404 1_555 1_555
C49 C51 1.442 1_555 1_555
C51 C52 1.420 1_555 1_555
C53 C54 1.351 1_555 1_555
C57 C58 1.389 1_555 1_555
#END

data_CSD_CIF_EBIHOP
_audit_creation_date 2016-11-30
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD EBIHOP
_database_code_depnum_ccdc_archive 'CCDC 1520051'
_chemical_formula_sum 'C32 H35 Cl3 Fe1 N7 O5'
_chemical_formula_moiety
;
C29 H23 Cl2 Fe1 N7 O2 1+,3(C1 H4 O1),Cl1 1-
;
_journal_coden_Cambridge 1078
_journal_year 2016
_journal_name_full 'CSD Communication(Private Communication) '
loop_
_publ_author_name
"K.Ghosh*"
"N.Tyagi"
"O.Singh"
_chemical_name_systematic
;
dichloro-(N'²,N'⁶-diphenyl-N'²,N'⁶-bis(pyridin-2-yl)pyridine-2,6-dicar
bohydrazide)-iron(iii) chloride methanol solvate
;
_cell_volume   3496.387
_diffrn_ambient_temperature 296
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.0485
_refine_ls_wR_factor_gt 0.0485
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 21/n'
_symmetry_Int_Tables_number 14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2-x,1/2+y,1/2-z
3 -x,-y,-z
4 -1/2+x,-1/2-y,-1/2+z
_cell_length_a 13.7057(8)
_cell_length_b 11.7492(7)
_cell_length_c 21.9737(12)
_cell_angle_alpha 90
_cell_angle_beta 98.843(3)
_cell_angle_gamma 90
_cell_formula_units_Z 4
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
Cl 0.99
Fe 1.52
N 0.68
O 0.68
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Fe1 Fe 0.51321(4) 0.25737(4) 0.79872(2)
Cl1 Cl 0.55639(9) 0.32641(10) 0.71257(5)
Cl2 Cl 0.48770(8) 0.07289(8) 0.78192(5)
O1 O 0.2636(2) 0.4484(3) 0.82268(15)
O2 O 0.7598(2) 0.3369(3) 0.93034(15)
N1 N 0.2854(2) 0.2556(3) 0.76101(14)
N2 N 0.2648(2) 0.1646(3) 0.85158(14)
N3 N 0.5176(2) 0.3952(2) 0.86007(13)
N4 N 0.3695(2) 0.3102(2) 0.79422(13)
H1 H 0.36330 0.26830 0.82830
N5 N 0.6496(2) 0.2503(3) 0.85340(14)
H2 H 0.62480 0.20700 0.88180
N6 N 0.7212(2) 0.1672(3) 0.84679(15)
N7 N 0.6486(2) 0.0534(3) 0.91303(14)
C1 C 0.2561(3) 0.2807(3) 0.69657(17)
C2 C 0.3011(3) 0.2264(4) 0.65401(19)
H3 H 0.35300 0.17640 0.66630
C3 C 0.2692(4) 0.2462(4) 0.5919(2)
H4 H 0.30020 0.21080 0.56220
C4 C 0.1917(5) 0.3182(5) 0.5750(2)
H5 H 0.16840 0.32940 0.53340
C5 C 0.1479(4) 0.3740(5) 0.6180(3)
H6 H 0.09610 0.42410 0.60550
C6 C 0.1799(3) 0.3568(4) 0.6799(2)
H7 H 0.15100 0.39530 0.70950
C7 C 0.2312(3) 0.1884(3) 0.79179(17)
C8 C 0.2119(4) 0.0994(4) 0.8852(2)
H8 H 0.23660 0.08550 0.92630
C9 C 0.1250(4) 0.0541(4) 0.8611(2)
H9 H 0.08970 0.00900 0.88490
C10 C 0.0888(3) 0.0759(4) 0.7998(2)
H10 H 0.02860 0.04510 0.78220
C11 C 0.1403(3) 0.1417(3) 0.76551(19)
H11 H 0.11550 0.15590 0.72440
C12 C 0.3451(3) 0.4071(3) 0.82320(17)
C13 C 0.4356(3) 0.4560(3) 0.86185(17)
C14 C 0.6000(3) 0.4177(3) 0.89923(17)
C15 C 0.6051(3) 0.5074(4) 0.93875(18)
H12 H 0.66290 0.52300 0.96550
C16 C 0.5223(4) 0.5748(4) 0.9382(2)
H13 H 0.52520 0.63830 0.96360
C17 C 0.4351(3) 0.5485(3) 0.90008(19)
H14 H 0.37840 0.59170 0.90040
C18 C 0.6805(3) 0.3313(3) 0.89664(19)
C19 C 0.7192(3) 0.0684(3) 0.87664(17)
C20 C 0.6427(3) -0.0453(4) 0.94532(18)
H15 H 0.59370 -0.05340 0.97000
C21 C 0.7072(4) -0.1313(4) 0.9417(2)
H16 H 0.70310 -0.19810 0.96390
C22 C 0.7792(4) -0.1186(4) 0.9047(2)
H17 H 0.82350 -0.17760 0.90160
C23 C 0.7859(3) -0.0207(4) 0.8729(2)
H18 H 0.83520 -0.01270 0.84840
C24 C 0.7787(3) 0.1854(4) 0.79770(19)
C25 C 0.8461(4) 0.2714(4) 0.8026(3)
H19 H 0.85660 0.31670 0.83770
C26 C 0.8988(5) 0.2906(6) 0.7545(4)
H20 H 0.94570 0.34820 0.75730
C27 C 0.8809(6) 0.2235(8) 0.7025(4)
H21 H 0.91530 0.23680 0.66980
C28 C 0.8137(5) 0.1385(7) 0.6988(3)
H22 H 0.80290 0.09280 0.66380
C29 C 0.7613(4) 0.1192(5) 0.7464(2)
H23 H 0.71440 0.06150 0.74360
Cl3 Cl 0.46358(8) 0.18550(9) 0.94152(4)
O3 O 0.947(2) 0.586(2) 0.8974(9)
H24 H 1.00100 0.61300 0.89310
C30 C 0.950(7) 0.549(8) 0.9671(11)
H25 H 0.89960 0.49280 0.96950
H26 H 0.93770 0.61420 0.99120
H27 H 1.01330 0.51750 0.98280
O4 O 0.000(2) 0.2354(17) 0.9837(18)
H28 H -0.01370 0.24950 0.94680
C31 C -0.0202(18) 0.106(2) 0.9951(10)
H29 H 0.04110 0.06480 1.00030
H30 H -0.06360 0.07580 0.96030
H31 H -0.05040 0.09820 1.03150
O5 O 0.165(2) 0.387(3) 0.9740(14)
H32 H 0.22390 0.38830 0.97180
C32 C 0.1008(15) 0.4224(17) 0.9066(9)
H33 H 0.04080 0.45960 0.91290
H34 H 0.08530 0.35510 0.88230
H35 H 0.13930 0.47300 0.88550
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Fe1 Cl1 2.222 1_555 1_555
Cl2 Fe1 2.217 1_555 1_555
O1 C12 1.216 1_555 1_555
O2 C18 1.219 1_555 1_555
N1 N4 1.419 1_555 1_555
N2 C7 1.353 1_555 1_555
N3 Fe1 2.102 1_555 1_555
N4 Fe1 2.053 1_555 1_555
H1 N4 0.911 1_555 1_555
N5 Fe1 2.063 1_555 1_555
H2 N5 0.910 1_555 1_555
N6 N5 1.408 1_555 1_555
N7 C19 1.358 1_555 1_555
C1 N1 1.442 1_555 1_555
C2 C1 1.356 1_555 1_555
H3 C2 0.930 1_555 1_555
C3 C2 1.387 1_555 1_555
H4 C3 0.930 1_555 1_555
C4 C3 1.364 1_555 1_555
H5 C4 0.930 1_555 1_555
C5 C4 1.363 1_555 1_555
H6 C5 0.931 1_555 1_555
C6 C1 1.381 1_555 1_555
H7 C6 0.929 1_555 1_555
C7 N1 1.337 1_555 1_555
C8 N2 1.350 1_555 1_555
H8 C8 0.929 1_555 1_555
C9 C8 1.337 1_555 1_555
H9 C9 0.931 1_555 1_555
C10 C9 1.386 1_555 1_555
H10 C10 0.929 1_555 1_555
C11 C7 1.402 1_555 1_555
H11 C11 0.930 1_555 1_555
C12 N4 1.371 1_555 1_555
C13 N3 1.337 1_555 1_555
C14 N3 1.337 1_555 1_555
C15 C14 1.361 1_555 1_555
H12 C15 0.929 1_555 1_555
C16 C15 1.382 1_555 1_555
H13 C16 0.929 1_555 1_555
C17 C13 1.374 1_555 1_555
H14 C17 0.929 1_555 1_555
C18 N5 1.365 1_555 1_555
C19 N6 1.336 1_555 1_555
C20 N7 1.368 1_555 1_555
H15 C20 0.931 1_555 1_555
C21 C20 1.353 1_555 1_555
H16 C21 0.930 1_555 1_555
C22 C21 1.380 1_555 1_555
H17 C22 0.931 1_555 1_555
C23 C19 1.401 1_555 1_555
H18 C23 0.931 1_555 1_555
C24 N6 1.446 1_555 1_555
C25 C24 1.362 1_555 1_555
H19 C25 0.930 1_555 1_555
C26 C25 1.387 1_555 1_555
H20 C26 0.929 1_555 1_555
C27 C26 1.379 1_555 1_555
H21 C27 0.931 1_555 1_555
C28 C27 1.352 1_555 1_555
H22 C28 0.931 1_555 1_555
C29 C24 1.360 1_555 1_555
H23 C29 0.930 1_555 1_555
O3 H24 0.824 1_555 1_555
C30 O3 1.587 1_555 1_555
H25 C30 0.963 1_555 1_555
H26 C30 0.961 1_555 1_555
H27 C30 0.957 1_555 1_555
O4 H28 0.821 1_555 1_555
C31 O4 1.572 1_555 1_555
H29 C31 0.961 1_555 1_555
H30 C31 0.962 1_555 1_555
H31 C31 0.960 1_555 1_555
O5 H32 0.816 1_555 1_555
C32 O5 1.655 1_555 1_555
H33 C32 0.960 1_555 1_555
H34 C32 0.959 1_555 1_555
H35 C32 0.960 1_555 1_555
C5 C6 1.378 1_555 1_555
C10 C11 1.352 1_555 1_555
C12 C13 1.505 1_555 1_555
C14 C18 1.507 1_555 1_555
C16 C17 1.385 1_555 1_555
C22 C23 1.356 1_555 1_555
C28 C29 1.376 1_555 1_555
#END

data_CSD_CIF_GATMOG
_audit_creation_date 2017-03-16
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD GATMOG
_database_code_depnum_ccdc_archive 'CCDC 1518172'
_chemical_formula_sum 'C51.5 H45 Co1 N6 O1.5 P1'
_chemical_formula_moiety
;
C26 H20 Co1 N6 1-,C24 H20 P1 1+,0.5(C3 H6 O1),H2 O1
;
_journal_coden_Cambridge 222
_journal_volume 46
_journal_year 2017
_journal_page_first 4422
_journal_name_full 'Dalton Trans. '
loop_
_publ_author_name
"M.Kurokawa"
"J.Fe F.Jose-Larong"
"H.Hasegawa"
"Y.Takahashi"
"J.Harada"
"T.Inabe"
_chemical_name_systematic
;
tetraphenylphosphonium 
dicyano-(5,10,15,20-tetramethylporphyrinato)-cobalt(iii) acetone solvate 
monohydrate
;
_cell_volume   2075.086
_exptl_crystal_colour 'green'
_exptl_crystal_density_diffrn 1.379
_exptl_crystal_description 'plate'
_diffrn_ambient_temperature 100
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.0372
_refine_ls_wR_factor_gt 0.0372
_symmetry_cell_setting triclinic
_symmetry_space_group_name_H-M 'P -1'
_symmetry_Int_Tables_number 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,-z
_cell_length_a 12.0125(9)
_cell_length_b 13.6844(10)
_cell_length_c 14.8622(11)
_cell_angle_alpha 65.643(1)
_cell_angle_beta 69.316(1)
_cell_angle_gamma 77.524(1)
_cell_formula_units_Z 2
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
Co 1.26
N 0.68
O 0.68
P 1.05
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Co1 Co 0.39206(2) 0.57524(2) 0.25087(2)
N1 N 0.37328(12) 0.53633(11) 0.14597(10)
N2 N 0.33598(12) 0.43876(11) 0.35526(10)
N3 N 0.41047(12) 0.61433(10) 0.35557(10)
N4 N 0.44927(12) 0.71119(11) 0.14568(10)
N5 N 0.13556(13) 0.68298(12) 0.28211(12)
N6 N 0.65053(12) 0.47107(11) 0.22163(10)
C1 C 0.36064(14) 0.60588(14) 0.05191(12)
C2 C 0.34523(15) 0.54586(16) -0.00243(13)
H1 H 0.33100 0.57490 -0.06790
C3 C 0.35479(15) 0.44099(15) 0.05718(13)
H2 H 0.35290 0.38200 0.03990
C4 C 0.36849(14) 0.43450(14) 0.15212(13)
C5 C 0.35990(14) 0.34243(13) 0.24110(14)
C6 C 0.33522(14) 0.34804(13) 0.33810(13)
C7 C 0.28771(15) 0.26414(13) 0.43503(14)
H3 H 0.28070 0.19230 0.44510
C8 C 0.25471(15) 0.30620(14) 0.50976(13)
H4 H 0.21640 0.27070 0.58130
C9 C 0.28894(14) 0.41527(13) 0.45973(12)
C10 C 0.29080(14) 0.48024(13) 0.51089(12)
C11 C 0.35745(14) 0.56981(13) 0.46009(12)
C12 C 0.39474(15) 0.62042(13) 0.51155(13)
H5 H 0.36910 0.60620 0.58370
C13 C 0.47294(15) 0.69183(13) 0.43786(13)
H6 H 0.51490 0.73530 0.44890
C14 C 0.48108(14) 0.68997(13) 0.33939(12)
C15 C 0.53979(14) 0.76231(13) 0.24284(13)
C16 C 0.51733(14) 0.77462(13) 0.15264(13)
C17 C 0.54764(17) 0.86454(14) 0.05637(14)
H7 H 0.59770 0.91860 0.03910
C18 C 0.49151(17) 0.85776(14) -0.00511(14)
H8 H 0.49160 0.90810 -0.07220
C19 C 0.43155(15) 0.76011(13) 0.05006(12)
C20 C 0.37735(15) 0.71525(14) 0.00840(13)
C21 C 0.35600(17) 0.23544(15) 0.23556(16)
H9 H 0.39420 0.17810 0.28430
H10 H 0.39850 0.23740 0.16520
H11 H 0.27270 0.22140 0.25360
C22 C 0.23418(16) 0.44504(15) 0.62639(12)
H12 H 0.20370 0.50860 0.64530
H13 H 0.29390 0.40230 0.66150
H14 H 0.16810 0.40130 0.64740
C23 C 0.61736(18) 0.83898(15) 0.23800(15)
H15 H 0.67740 0.86140 0.17000
H16 H 0.65740 0.80280 0.29190
H17 H 0.56760 0.90240 0.24900
C24 C 0.34766(19) 0.78214(18) -0.09158(15)
H18 H 0.36580 0.85660 -0.11410
H19 H 0.26260 0.78060 -0.08070
H20 H 0.39540 0.75260 -0.14480
C25 C 0.23028(15) 0.64227(13) 0.27190(12)
C26 C 0.55382(14) 0.50988(12) 0.23076(11)
P1 P 0.01043(4) 0.80876(3) 0.74202(3)
C27 C 0.15846(14) 0.85257(13) 0.69105(12)
C28 C 0.25538(15) 0.77745(14) 0.67693(13)
H21 H 0.24260 0.70590 0.69060
C29 C 0.37063(15) 0.80782(15) 0.64276(13)
H22 H 0.43710 0.75700 0.63320
C30 C 0.38851(16) 0.91239(16) 0.62259(13)
H23 H 0.46750 0.93320 0.59870
C31 C 0.29221(18) 0.98690(15) 0.63697(15)
H24 H 0.30550 1.05830 0.62340
C32 C 0.17664(16) 0.95784(14) 0.67108(14)
H25 H 0.11050 1.00890 0.68080
C33 C -0.09551(15) 0.92306(13) 0.71344(16)
C34 C -0.13088(19) 0.98631(16) 0.7740(2)
H26 H -0.09970 0.96880 0.82990
C35 C -0.2127(2) 1.07565(18) 0.7513(2)
H27 H -0.23710 1.11960 0.79150
C36 C -0.2578(2) 1.10000(18) 0.6709(2)
H28 H -0.31370 1.16070 0.65610
C37 C -0.22315(19) 1.03763(19) 0.61133(19)
H29 H -0.25550 1.05540 0.55620
C38 C -0.14100(17) 0.94866(16) 0.63152(16)
H30 H -0.11630 0.90600 0.59000
C39 C 0.00297(14) 0.71820(13) 0.68584(13)
C40 C 0.05497(16) 0.74100(16) 0.57978(14)
H31 H 0.10010 0.80180 0.53790
C41 C 0.04025(17) 0.67427(17) 0.53610(15)
H32 H 0.07460 0.68970 0.46400
C42 C -0.02448(16) 0.58517(17) 0.59776(16)
H33 H -0.03440 0.53990 0.56740
C43 C -0.07485(16) 0.56120(15) 0.70291(15)
H34 H -0.11830 0.49940 0.74460
C44 C -0.06159(14) 0.62795(13) 0.74740(13)
H35 H -0.09640 0.61210 0.81950
C45 C -0.02627(15) 0.73943(13) 0.87934(13)
C46 C -0.14527(15) 0.73812(14) 0.94092(14)
H36 H -0.20630 0.78090 0.91140
C47 C -0.17375(17) 0.67415(16) 1.04516(15)
H37 H -0.25460 0.67260 1.08710
C48 C -0.0851(2) 0.61280(19) 1.08825(16)
H38 H -0.10510 0.56920 1.15980
C49 C 0.0332(2) 0.6144(2) 1.02757(17)
H39 H 0.09400 0.57280 1.05790
C50 C 0.06279(17) 0.67682(17) 0.92278(15)
H40 H 0.14360 0.67670 0.88090
O1 O 0.0235(18) 0.8887(16) 0.1022(14)
C51 C 0.0201(10) 0.9755(9) 0.0118(9)
C52 C -0.0940(17) 1.0122(18) 0.0254(16)
H41 H -0.13700 0.96420 0.01770
H42 H -0.10020 1.08470 -0.02640
H43 H -0.12910 1.01470 0.09480
C53 C 0.1098(14) 1.0388(15) -0.0362(13)
H44 H 0.14160 1.04570 -0.10880
H45 H 0.17310 1.00720 -0.00260
H46 H 0.08100 1.11010 -0.03240
O2 O -0.0709(3) 0.8285(3) 0.2501(3)
O3? O -0.0364(19) 1.0093(17) 0.0957(15)
C54? C -0.0606(17) 1.0797(15) 0.0100(14)
C55? C -0.145(2) 1.051(2) -0.018(2)
H47? H -0.14050 1.09510 -0.08970
H48? H -0.22480 1.06140 0.02740
H49? H -0.12780 0.97460 -0.00960
C56? C -0.0041(19) 1.1622(17) -0.0832(15)
H50? H 0.06040 1.12960 -0.12720
H51? H 0.02890 1.21000 -0.06650
H52? H -0.06280 1.20380 -0.11990
O1A O -0.0235(18) 1.1113(16) -0.1022(14)
C51A C -0.0201(10) 1.0245(9) -0.0118(9)
C52A C 0.0940(17) 0.9878(18) -0.0254(16)
H41A H 0.13700 1.03580 -0.01770
H42A H 0.10020 0.91530 0.02640
H43A H 0.12910 0.98530 -0.09480
C53A C -0.1098(14) 0.9612(15) 0.0362(13)
H44A H -0.14160 0.95430 0.10880
H45A H -0.17310 0.99280 0.00260
H46A H -0.08100 0.88990 0.03240
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Co1 N1 1.937 1_555 1_555
N1 C1 1.369 1_555 1_555
N2 Co1 1.940 1_555 1_555
N3 Co1 1.933 1_555 1_555
N4 Co1 1.942 1_555 1_555
N5 C25 1.141 1_555 1_555
N6 C26 1.154 1_555 1_555
C1 C2 1.442 1_555 1_555
C2 H1 0.950 1_555 1_555
C3 C2 1.345 1_555 1_555
H2 C3 0.949 1_555 1_555
C4 N1 1.371 1_555 1_555
C5 C4 1.390 1_555 1_555
C6 N2 1.369 1_555 1_555
C7 C6 1.434 1_555 1_555
H3 C7 0.949 1_555 1_555
C8 C7 1.356 1_555 1_555
H4 C8 0.950 1_555 1_555
C9 N2 1.371 1_555 1_555
C10 C9 1.395 1_555 1_555
C11 N3 1.370 1_555 1_555
C12 C11 1.442 1_555 1_555
H5 C12 0.950 1_555 1_555
C13 C12 1.351 1_555 1_555
H6 C13 0.950 1_555 1_555
C14 N3 1.371 1_555 1_555
C15 C14 1.397 1_555 1_555
C16 N4 1.369 1_555 1_555
C17 C16 1.438 1_555 1_555
H7 C17 0.949 1_555 1_555
C18 C17 1.353 1_555 1_555
H8 C18 0.950 1_555 1_555
C19 N4 1.371 1_555 1_555
C20 C1 1.392 1_555 1_555
C21 C5 1.511 1_555 1_555
H9 C21 0.981 1_555 1_555
H10 C21 0.980 1_555 1_555
H11 C21 0.980 1_555 1_555
C22 C10 1.509 1_555 1_555
H12 C22 0.980 1_555 1_555
H13 C22 0.980 1_555 1_555
H14 C22 0.981 1_555 1_555
C23 C15 1.512 1_555 1_555
H15 C23 0.980 1_555 1_555
H16 C23 0.980 1_555 1_555
H17 C23 0.980 1_555 1_555
C24 C20 1.511 1_555 1_555
H18 C24 0.980 1_555 1_555
H19 C24 0.980 1_555 1_555
H20 C24 0.980 1_555 1_555
C25 Co1 1.937 1_555 1_555
C26 Co1 1.930 1_555 1_555
P1 C27 1.797 1_555 1_555
C27 C28 1.394 1_555 1_555
C28 H21 0.950 1_555 1_555
C29 C28 1.387 1_555 1_555
H22 C29 0.950 1_555 1_555
C30 C29 1.385 1_555 1_555
H23 C30 0.950 1_555 1_555
C31 C30 1.385 1_555 1_555
H24 C31 0.950 1_555 1_555
C32 C27 1.396 1_555 1_555
H25 C32 0.950 1_555 1_555
C33 P1 1.795 1_555 1_555
C34 C33 1.398 1_555 1_555
H26 C34 0.951 1_555 1_555
C35 C34 1.396 1_555 1_555
H27 C35 0.949 1_555 1_555
C36 C35 1.372 1_555 1_555
H28 C36 0.950 1_555 1_555
C37 C36 1.377 1_555 1_555
H29 C37 0.949 1_555 1_555
C38 C33 1.393 1_555 1_555
H30 C38 0.950 1_555 1_555
C39 P1 1.788 1_555 1_555
C40 C39 1.398 1_555 1_555
H31 C40 0.950 1_555 1_555
C41 C40 1.388 1_555 1_555
H32 C41 0.950 1_555 1_555
C42 C41 1.384 1_555 1_555
H33 C42 0.950 1_555 1_555
C43 C42 1.382 1_555 1_555
H34 C43 0.950 1_555 1_555
C44 C39 1.394 1_555 1_555
H35 C44 0.949 1_555 1_555
C45 P1 1.791 1_555 1_555
C46 C45 1.398 1_555 1_555
H36 C46 0.950 1_555 1_555
C47 C46 1.386 1_555 1_555
H37 C47 0.950 1_555 1_555
C48 C47 1.379 1_555 1_555
H38 C48 0.950 1_555 1_555
C49 C48 1.387 1_555 1_555
H39 C49 0.950 1_555 1_555
C50 C45 1.390 1_555 1_555
H40 C50 0.950 1_555 1_555
O1 C51 1.385 1_555 1_555
C51 C52 1.328 1_555 1_555
C52 H41 0.981 1_555 1_555
H42 C52 0.980 1_555 1_555
H43 C52 0.979 1_555 1_555
C53 C51 1.331 1_555 1_555
H44 C53 0.980 1_555 1_555
H45 C53 0.981 1_555 1_555
H46 C53 0.980 1_555 1_555
O1A C51A 1.385 1_555 1_555
C51A C52A 1.328 1_555 1_555
C52A H41A 0.981 1_555 1_555
H42A C52A 0.980 1_555 1_555
H43A C52A 0.979 1_555 1_555
C53A C51A 1.331 1_555 1_555
H44A C53A 0.980 1_555 1_555
H45A C53A 0.981 1_555 1_555
H46A C53A 0.980 1_555 1_555
C3 C4 1.442 1_555 1_555
C5 C6 1.397 1_555 1_555
C8 C9 1.443 1_555 1_555
C10 C11 1.395 1_555 1_555
C13 C14 1.442 1_555 1_555
C15 C16 1.396 1_555 1_555
C18 C19 1.439 1_555 1_555
C19 C20 1.398 1_555 1_555
C31 C32 1.385 1_555 1_555
C37 C38 1.391 1_555 1_555
C43 C44 1.390 1_555 1_555
C49 C50 1.387 1_555 1_555
#END

data_CSD_CIF_HASCIQ
_audit_creation_date 2017-05-15
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD HASCIQ
_database_code_depnum_ccdc_archive 'CCDC 1513658'
_chemical_formula_sum 'C36 H48 Co1 K1 O6'
_chemical_formula_moiety
;
C24 H24 Co1 1-,C12 H24 K1 O6 1+
;
_journal_coden_Cambridge 1220
_journal_volume 23
_journal_year 2017
_journal_page_first 3139
_journal_name_full 'Chem.-Eur.J. '
loop_
_publ_author_name
"P.Buschelberger"
"D.Gartner"
"E.Reyes-Rodriguez"
"F.Kreyenschmidt"
"K.Koszinowski"
"Axel Jacobi von Wangelin"
"R.Wolf"
_chemical_name_systematic
;
(18-crown-6)-potassium (cycloocta-1,5-diene)-(dibenzo[a,e][8]annulene)-cobalt
;
_cell_volume   3290.149
_exptl_crystal_colour 'orange'
_exptl_crystal_density_diffrn 1.362
_exptl_special_details
;
, Air-sensitive,Moisture-sensitive,Oxygen-sensitive

;
_exptl_crystal_description 'block'
_exptl_crystal_preparation 'tetrahydrofuran/diethyl ether'
_diffrn_ambient_temperature 123
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.0239
_refine_ls_wR_factor_gt 0.0239
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 21/c'
_symmetry_Int_Tables_number 14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,1/2+y,1/2-z
3 -x,-y,-z
4 x,-1/2-y,-1/2+z
_cell_length_a 10.13736(6)
_cell_length_b 21.30324(13)
_cell_length_c 15.32401(9)
_cell_angle_alpha 90
_cell_angle_beta 96.1754(6)
_cell_angle_gamma 90
_cell_formula_units_Z 4
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
Co 1.26
K 2.03
O 0.68
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Co1 Co 0.23844(2) 0.61936(2) 0.26163(2)
C1 C 0.12906(13) 0.55922(6) 0.17850(9)
C2 C 0.25740(13) 0.56560(6) 0.15203(8)
C3 C 0.36710(14) 0.51683(7) 0.16623(9)
C4 C 0.45997(15) 0.53133(8) 0.24987(10)
C5 C 0.38680(13) 0.56320(7) 0.31861(9)
C6 C 0.26318(14) 0.54184(6) 0.34142(9)
C7 C 0.18954(16) 0.48395(7) 0.3037(1)
C8 C 0.08611(15) 0.50211(7) 0.22711(10)
C9 C 0.21859(13) 0.69550(6) 0.18157(8)
C10 C 0.34836(13) 0.69667(6) 0.22790(8)
C11 C 0.37874(12) 0.73702(6) 0.30586(9)
C12 C 0.30187(12) 0.72722(6) 0.37563(8)
C13 C 0.21445(13) 0.67057(6) 0.37027(8)
C14 C 0.08774(13) 0.66155(6) 0.32134(9)
C15 C 0.02552(13) 0.71125(6) 0.26398(9)
C16 C 0.10028(13) 0.73379(6) 0.19866(9)
C17 C 0.48194(13) 0.78072(7) 0.31553(9)
C18 C 0.50910(14) 0.81478(7) 0.39308(10)
C19 C 0.43144(14) 0.80610(7) 0.46117(10)
C20 C 0.32828(13) 0.76233(6) 0.45230(9)
C21 C -0.10154(13) 0.73535(7) 0.26969(10)
C22 C -0.15141(14) 0.78311(7) 0.2138(1)
C23 C -0.07567(15) 0.80765(7) 0.15232(10)
C24 C 0.04977(14) 0.78241(6) 0.14404(9)
H1 H 0.4421(16) 0.5874(8) 0.3611(11)
H2 H 0.2670(15) 0.5936(8) 0.1023(11)
H3 H 0.4227(15) 0.6874(7) 0.1943(10)
H4 H 0.0565(16) 0.5816(7) 0.1445(10)
H5 H -0.1559(16) 0.7186(7) 0.3125(11)
H6 H 0.5787(18) 0.8440(8) 0.3996(11)
H7 H 0.2409(15) 0.5534(7) 0.3990(11)
H8 H 0.4503(17) 0.8285(8) 0.5176(12)
H9 H 0.4180(17) 0.5167(8) 0.1143(11)
H10 H 0.0988(16) 0.7960(7) 0.0982(11)
H11 H 0.2298(14) 0.6458(7) 0.4226(10)
H12 H 0.2152(15) 0.6836(7) 0.1202(10)
H13 H -0.0016(17) 0.5111(8) 0.2523(11)
H14 H 0.2760(17) 0.7548(7) 0.5011(11)
H15 H 0.0293(16) 0.6341(8) 0.3466(10)
H16 H 0.0681(16) 0.4650(8) 0.1866(11)
H17 H 0.5050(18) 0.4912(9) 0.2731(12)
H18 H 0.5355(16) 0.7868(8) 0.2684(11)
H19 H -0.1090(18) 0.8394(9) 0.1153(12)
H20 H 0.3313(17) 0.4734(9) 0.1676(11)
H21 H 0.5327(19) 0.5603(9) 0.2352(12)
H22 H 0.2560(17) 0.4524(9) 0.2843(11)
H23 H -0.2410(18) 0.7984(9) 0.2169(12)
H24 H 0.1447(17) 0.4631(9) 0.3501(12)
K1 K 0.50000 0.50000 0.50000
O1 O 0.72164(9) 0.49125(4) 0.40323(6)
O2 O 0.57562(9) 0.38437(4) 0.43648(6)
O3 O 0.32460(9) 0.39904(4) 0.50193(6)
C25 C 0.82208(14) 0.53674(7) 0.42636(10)
C26 C 0.77377(14) 0.42968(7) 0.39482(9)
C27 C 0.66040(15) 0.38595(7) 0.36805(10)
C28 C 0.46678(14) 0.34272(7) 0.41651(9)
C29 C 0.38700(14) 0.33949(6) 0.49335(10)
C30 C 0.24204(15) 0.39977(7) 0.57115(10)
H25 H 0.4429(15) 0.3294(7) 0.5478(10)
H26 H 0.6102(16) 0.4005(8) 0.3133(11)
H27 H 0.3196(16) 0.3068(8) 0.4842(10)
H28 H 0.4971(16) 0.3008(8) 0.4027(10)
H29 H 0.6942(16) 0.3442(8) 0.3586(11)
H30 H 0.8206(15) 0.4164(7) 0.4516(11)
H31 H 0.8376(16) 0.4286(8) 0.3505(11)
H32 H 0.4113(16) 0.3574(8) 0.3627(11)
H33 H 0.8719(16) 0.5262(8) 0.4848(11)
H34 H 0.1714(17) 0.3680(8) 0.5603(11)
H35 H 0.8870(16) 0.5372(8) 0.3825(11)
H36 H 0.2944(17) 0.3900(8) 0.6290(12)
K2 K 0.00000 0.50000 0.00000
O4 O -0.11471(9) 0.39645(4) 0.07163(6)
O5 O -0.21937(9) 0.51700(5) 0.09593(7)
O6 O -0.13902(10) 0.61504(4) -0.01047(6)
C31 C -0.02477(14) 0.34662(7) 0.09772(10)
C32 C -0.19970(14) 0.40947(7) 0.13766(9)
C33 C -0.29354(14) 0.46086(7) 0.10567(10)
C34 C -0.30224(14) 0.56904(7) 0.06934(10)
C35 C -0.21653(15) 0.62556(7) 0.0604(1)
C36 C -0.05639(14) 0.66761(7) -0.02418(10)
H37 H -0.1460(15) 0.4213(7) 0.1921(11)
H38 H -0.2735(16) 0.6631(8) 0.0487(10)
H39 H -0.1594(16) 0.6334(7) 0.1137(11)
H40 H -0.3425(15) 0.4487(7) 0.0476(11)
H41 H -0.3565(16) 0.5591(8) 0.0136(11)
H42 H -0.2500(16) 0.3714(8) 0.1505(10)
H43 H -0.3565(17) 0.4677(8) 0.1487(11)
H44 H 0.0327(15) 0.3584(7) 0.1501(10)
H45 H -0.1116(17) 0.7042(8) -0.0380(11)
H46 H -0.0003(16) 0.6766(8) 0.0292(11)
H47 H -0.0747(16) 0.3082(8) 0.1112(11)
H48 H -0.3655(17) 0.5776(8) 0.1140(11)
O1B O 0.27836(9) 0.50875(4) 0.59677(6)
O2B O 0.42438(9) 0.61563(4) 0.56352(6)
O3B O 0.67540(9) 0.60096(4) 0.49807(6)
C25B C 0.17792(14) 0.46326(7) 0.57364(10)
C26B C 0.22623(14) 0.57032(7) 0.60518(9)
C27B C 0.33960(15) 0.61405(7) 0.63195(10)
C28B C 0.53322(14) 0.65728(7) 0.58349(9)
C29B C 0.61300(14) 0.66051(6) 0.50665(10)
C30B C 0.75796(15) 0.60023(7) 0.42885(10)
H25B H 0.5571(15) 0.6706(7) 0.4522(10)
H26B H 0.3898(16) 0.5995(8) 0.6867(11)
H27B H 0.6804(16) 0.6932(8) 0.5158(10)
H28B H 0.5029(16) 0.6992(8) 0.5973(10)
H29B H 0.3058(16) 0.6558(8) 0.6414(11)
H30B H 0.1794(15) 0.5836(7) 0.5484(11)
H31B H 0.1624(16) 0.5714(8) 0.6495(11)
H32B H 0.5887(16) 0.6426(8) 0.6373(11)
H33B H 0.1281(16) 0.4738(8) 0.5152(11)
H34B H 0.8286(17) 0.6320(8) 0.4397(11)
H35B H 0.1130(16) 0.4628(8) 0.6175(11)
H36B H 0.7056(17) 0.6100(8) 0.3710(12)
O4B O 0.11471(9) 0.60355(4) -0.07163(6)
O5B O 0.21937(9) 0.48300(5) -0.09593(7)
O6B O 0.13902(10) 0.38496(4) 0.01047(6)
C31B C 0.02477(14) 0.65338(7) -0.09772(10)
C32B C 0.19970(14) 0.59053(7) -0.13766(9)
C33B C 0.29354(14) 0.53914(7) -0.10567(10)
C34B C 0.30224(14) 0.43096(7) -0.06934(10)
C35B C 0.21653(15) 0.37444(7) -0.0604(1)
C36B C 0.05639(14) 0.33239(7) 0.02418(10)
H37B H 0.1460(15) 0.5787(7) -0.1921(11)
H38B H 0.2735(16) 0.3369(8) -0.0487(10)
H39B H 0.1594(16) 0.3666(7) -0.1137(11)
H40B H 0.3425(15) 0.5513(7) -0.0476(11)
H41B H 0.3565(16) 0.4409(8) -0.0136(11)
H42B H 0.2500(16) 0.6286(8) -0.1505(10)
H43B H 0.3565(17) 0.5323(8) -0.1487(11)
H44B H -0.0327(15) 0.6416(7) -0.1501(10)
H45B H 0.1116(17) 0.2958(8) 0.0380(11)
H46B H 0.0003(16) 0.3234(8) -0.0292(11)
H47B H 0.0747(16) 0.6918(8) -0.1112(11)
H48B H 0.3655(17) 0.4224(8) -0.1140(11)
Co1B Co -0.23844(2) 0.38064(2) -0.26163(2)
C1B C -0.12906(13) 0.44078(6) -0.17850(9)
C2B C -0.25740(13) 0.43440(6) -0.15203(8)
C3B C -0.36710(14) 0.48317(7) -0.16623(9)
C4B C -0.45997(15) 0.46867(8) -0.24987(10)
C5B C -0.38680(13) 0.43680(7) -0.31861(9)
C6B C -0.26318(14) 0.45816(6) -0.34142(9)
C7B C -0.18954(16) 0.51605(7) -0.3037(1)
C8B C -0.08611(15) 0.49789(7) -0.22711(10)
C9B C -0.21859(13) 0.30450(6) -0.18157(8)
C10B C -0.34836(13) 0.30333(6) -0.22790(8)
C11B C -0.37874(12) 0.26298(6) -0.30586(9)
C12B C -0.30187(12) 0.27278(6) -0.37563(8)
C13B C -0.21445(13) 0.32943(6) -0.37027(8)
C14B C -0.08774(13) 0.33845(6) -0.32134(9)
C15B C -0.02552(13) 0.28875(6) -0.26398(9)
C16B C -0.10028(13) 0.26621(6) -0.19866(9)
C17B C -0.48194(13) 0.21928(7) -0.31553(9)
C18B C -0.50910(14) 0.18522(7) -0.39308(10)
C19B C -0.43144(14) 0.19390(7) -0.46117(10)
C20B C -0.32828(13) 0.23767(6) -0.45230(9)
C21B C 0.10154(13) 0.26465(7) -0.26969(10)
C22B C 0.15141(14) 0.21689(7) -0.2138(1)
C23B C 0.07567(15) 0.19235(7) -0.15232(10)
C24B C -0.04977(14) 0.21759(6) -0.14404(9)
H1B H -0.4421(16) 0.4126(8) -0.3611(11)
H2B H -0.2670(15) 0.4064(8) -0.1023(11)
H3B H -0.4227(15) 0.3126(7) -0.1943(10)
H4B H -0.0565(16) 0.4184(7) -0.1445(10)
H5B H 0.1559(16) 0.2814(7) -0.3125(11)
H6B H -0.5787(18) 0.1560(8) -0.3996(11)
H7B H -0.2409(15) 0.4466(7) -0.3990(11)
H8B H -0.4503(17) 0.1715(8) -0.5176(12)
H9B H -0.4180(17) 0.4833(8) -0.1143(11)
H10B H -0.0988(16) 0.2040(7) -0.0982(11)
H11B H -0.2298(14) 0.3542(7) -0.4226(10)
H12B H -0.2152(15) 0.3164(7) -0.1202(10)
H13B H 0.0016(17) 0.4889(8) -0.2523(11)
H14B H -0.2760(17) 0.2452(7) -0.5011(11)
H15B H -0.0293(16) 0.3659(8) -0.3466(10)
H16B H -0.0681(16) 0.5350(8) -0.1866(11)
H17B H -0.5050(18) 0.5088(9) -0.2731(12)
H18B H -0.5355(16) 0.2132(8) -0.2684(11)
H19B H 0.1090(18) 0.1606(9) -0.1153(12)
H20B H -0.3313(17) 0.5266(9) -0.1676(11)
H21B H -0.5327(19) 0.4397(9) -0.2352(12)
H22B H -0.2560(17) 0.5476(9) -0.2843(11)
H23B H 0.2410(18) 0.2016(9) -0.2169(12)
H24B H -0.1447(17) 0.5369(9) -0.3501(12)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Co1 C1 2.047 1_555 1_555
C1 C2 1.410 1_555 1_555
C2 Co1 2.059 1_555 1_555
C3 C2 1.520 1_555 1_555
C4 C3 1.538 1_555 1_555
C5 Co1 2.043 1_555 1_555
C6 Co1 2.054 1_555 1_555
C7 C6 1.523 1_555 1_555
C8 C1 1.515 1_555 1_555
C9 Co1 2.031 1_555 1_555
C10 Co1 2.085 1_555 1_555
C11 C10 1.477 1_555 1_555
C12 C11 1.405 1_555 1_555
C13 Co1 2.027 1_555 1_555
C14 Co1 2.069 1_555 1_555
C15 C14 1.474 1_555 1_555
C16 C9 1.497 1_555 1_555
C17 C11 1.396 1_555 1_555
C18 C17 1.394 1_555 1_555
C19 C18 1.385 1_555 1_555
C20 C12 1.394 1_555 1_555
C21 C15 1.398 1_555 1_555
C22 C21 1.390 1_555 1_555
C23 C22 1.381 1_555 1_555
C24 C16 1.394 1_555 1_555
H1 C5 0.962 1_555 1_555
H2 C2 0.981 1_555 1_555
H3 C10 0.978 1_555 1_555
H4 C1 0.978 1_555 1_555
H5 C21 0.969 1_555 1_555
H6 C18 0.938 1_555 1_555
H7 C6 0.966 1_555 1_555
H8 C19 0.988 1_555 1_555
H9 C3 0.994 1_555 1_555
H10 C24 0.948 1_555 1_555
H11 C13 0.959 1_555 1_555
H12 C9 0.971 1_555 1_555
H13 C8 1.025 1_555 1_555
H14 C20 0.975 1_555 1_555
H15 C14 0.945 1_555 1_555
H16 C8 1.010 1_555 1_555
H17 C4 1.015 1_555 1_555
H18 C17 0.958 1_555 1_555
H19 C23 0.923 1_555 1_555
H20 C3 0.995 1_555 1_555
H21 C4 1.005 1_555 1_555
H22 C7 1.018 1_555 1_555
H23 C22 0.971 1_555 1_555
H24 C7 0.989 1_555 1_555
K1 O1 2.828 1_555 1_555
O1 C25 1.423 1_555 1_555
O2 K1 2.786 1_555 1_555
O3 K1 2.793 1_555 1_555
C25 H33 1.005 1_555 1_555
C26 O1 1.425 1_555 1_555
C27 O2 1.426 1_555 1_555
C28 O2 1.423 1_555 1_555
C29 O3 1.430 1_555 1_555
C30 O3 1.420 1_555 1_555
H25 C29 0.981 1_555 1_555
H26 C27 0.983 1_555 1_555
H27 C29 0.975 1_555 1_555
H28 C28 0.975 1_555 1_555
H29 C27 0.970 1_555 1_555
H30 C26 0.987 1_555 1_555
H31 C26 0.987 1_555 1_555
H32 C28 0.997 1_555 1_555
H34 C30 0.986 1_555 1_555
H35 C25 0.990 1_555 1_555
H36 C30 1.005 1_555 1_555
K2 O4 2.775 1_555 1_555
O4 C31 1.428 1_555 1_555
O5 K2 2.818 1_555 1_555
O6 K2 2.823 1_555 1_555
C31 H44 0.973 1_555 1_555
C32 O4 1.425 1_555 1_555
C33 O5 1.429 1_555 1_555
C34 O5 1.424 1_555 1_555
C35 O6 1.425 1_555 1_555
C36 O6 1.428 1_555 1_555
H37 C32 0.979 1_555 1_555
H38 C35 0.991 1_555 1_555
H39 C35 0.964 1_555 1_555
H40 C33 1.005 1_555 1_555
H41 C34 0.988 1_555 1_555
H42 C32 0.989 1_555 1_555
H43 C33 0.977 1_555 1_555
H45 C36 0.970 1_555 1_555
H46 C36 0.964 1_555 1_555
H47 C31 0.996 1_555 1_555
H48 C34 1.004 1_555 1_555
O1B K1 2.828 1_555 1_555
O2B K1 2.786 1_555 1_555
O3B K1 2.793 1_555 1_555
C25B C30 1.503 1_555 1_555
C26B O1B 1.425 1_555 1_555
C27B O2B 1.426 1_555 1_555
C28B O2B 1.423 1_555 1_555
C29B O3B 1.430 1_555 1_555
C30B C25 1.503 1_555 1_555
H25B C29B 0.981 1_555 1_555
H26B C27B 0.983 1_555 1_555
H27B C29B 0.975 1_555 1_555
H28B C28B 0.975 1_555 1_555
H29B C27B 0.970 1_555 1_555
H30B C26B 0.987 1_555 1_555
H31B C26B 0.987 1_555 1_555
H32B C28B 0.997 1_555 1_555
H33B C25B 1.005 1_555 1_555
H34B C30B 0.986 1_555 1_555
H35B C25B 0.990 1_555 1_555
H36B C30B 1.005 1_555 1_555
O4B K2 2.775 1_555 1_555
O5B K2 2.818 1_555 1_555
O6B K2 2.823 1_555 1_555
C31B C36 1.496 1_555 1_555
C32B O4B 1.425 1_555 1_555
C33B O5B 1.429 1_555 1_555
C34B O5B 1.424 1_555 1_555
C35B O6B 1.425 1_555 1_555
C36B C31 1.496 1_555 1_555
H37B C32B 0.979 1_555 1_555
H38B C35B 0.991 1_555 1_555
H39B C35B 0.964 1_555 1_555
H40B C33B 1.005 1_555 1_555
H41B C34B 0.988 1_555 1_555
H42B C32B 0.989 1_555 1_555
H43B C33B 0.977 1_555 1_555
H44B C31B 0.973 1_555 1_555
H45B C36B 0.970 1_555 1_555
H46B C36B 0.964 1_555 1_555
H47B C31B 0.996 1_555 1_555
H48B C34B 1.004 1_555 1_555
Co1B C1B 2.047 1_555 1_555
C1B C2B 1.410 1_555 1_555
C2B Co1B 2.059 1_555 1_555
C3B C2B 1.520 1_555 1_555
C4B C3B 1.538 1_555 1_555
C5B Co1B 2.043 1_555 1_555
C6B Co1B 2.054 1_555 1_555
C7B C6B 1.523 1_555 1_555
C8B C1B 1.515 1_555 1_555
C9B Co1B 2.031 1_555 1_555
C10B Co1B 2.085 1_555 1_555
C11B C10B 1.477 1_555 1_555
C12B C11B 1.405 1_555 1_555
C13B Co1B 2.027 1_555 1_555
C14B Co1B 2.069 1_555 1_555
C15B C14B 1.474 1_555 1_555
C16B C9B 1.497 1_555 1_555
C17B C11B 1.396 1_555 1_555
C18B C17B 1.394 1_555 1_555
C19B C18B 1.385 1_555 1_555
C20B C12B 1.394 1_555 1_555
C21B C15B 1.398 1_555 1_555
C22B C21B 1.390 1_555 1_555
C23B C22B 1.381 1_555 1_555
C24B C16B 1.394 1_555 1_555
H1B C5B 0.962 1_555 1_555
H2B C2B 0.981 1_555 1_555
H3B C10B 0.978 1_555 1_555
H4B C1B 0.978 1_555 1_555
H5B C21B 0.969 1_555 1_555
H6B C18B 0.938 1_555 1_555
H7B C6B 0.966 1_555 1_555
H8B C19B 0.988 1_555 1_555
H9B C3B 0.994 1_555 1_555
H10B C24B 0.948 1_555 1_555
H11B C13B 0.959 1_555 1_555
H12B C9B 0.971 1_555 1_555
H13B C8B 1.025 1_555 1_555
H14B C20B 0.975 1_555 1_555
H15B C14B 0.945 1_555 1_555
H16B C8B 1.010 1_555 1_555
H17B C4B 1.015 1_555 1_555
H18B C17B 0.958 1_555 1_555
H19B C23B 0.923 1_555 1_555
H20B C3B 0.995 1_555 1_555
H21B C4B 1.005 1_555 1_555
H22B C7B 1.018 1_555 1_555
H23B C22B 0.971 1_555 1_555
H24B C7B 0.989 1_555 1_555
C4 C5 1.513 1_555 1_555
C5 C6 1.412 1_555 1_555
C7 C8 1.537 1_555 1_555
C9 C10 1.426 1_555 1_555
C12 C13 1.494 1_555 1_555
C13 C14 1.429 1_555 1_555
C15 C16 1.404 1_555 1_555
C19 C20 1.397 1_555 1_555
C23 C24 1.399 1_555 1_555
C26 C27 1.502 1_555 1_555
C28 C29 1.500 1_555 1_555
C32 C33 1.498 1_555 1_555
C34 C35 1.500 1_555 1_555
O1B C25B 1.423 1_555 1_555
O3B C30B 1.420 1_555 1_555
C26B C27B 1.502 1_555 1_555
C28B C29B 1.500 1_555 1_555
O4B C31B 1.428 1_555 1_555
O6B C36B 1.428 1_555 1_555
C32B C33B 1.498 1_555 1_555
C34B C35B 1.500 1_555 1_555
C4B C5B 1.513 1_555 1_555
C5B C6B 1.412 1_555 1_555
C7B C8B 1.537 1_555 1_555
C9B C10B 1.426 1_555 1_555
C12B C13B 1.494 1_555 1_555
C13B C14B 1.429 1_555 1_555
C15B C16B 1.404 1_555 1_555
C19B C20B 1.397 1_555 1_555
C23B C24B 1.399 1_555 1_555
#END

data_CSD_CIF_PAJQAV
_audit_creation_date 2017-02-01
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD PAJQAV
_database_code_depnum_ccdc_archive 'CCDC 740892'
_chemical_formula_sum 'C29 H36 Eu1 N3 O16'
_chemical_formula_moiety
;
C21 H12 Eu1 N3 O12,4(C2 H6 O1)
;
_journal_coden_Cambridge 1078
_journal_year 2017
_journal_name_full 'CSD Communication(Private Communication) '
loop_
_publ_author_name
"Ruiqing Fan"
_chemical_name_systematic
;
tris(hydrogen pyridine-2,6-dicarboxylato)-europium ethanol solvate
;
_cell_volume   3388.119
_exptl_crystal_colour 'colorless'
_exptl_crystal_density_diffrn 1.636
_exptl_crystal_description 'plate'
_diffrn_ambient_temperature 293
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.0377
_refine_ls_wR_factor_gt 0.0377
_symmetry_cell_setting orthorhombic
_symmetry_space_group_name_H-M 'P b c n'
_symmetry_Int_Tables_number 60
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2-x,1/2-y,1/2+z
3 -x,y,1/2-z
4 1/2+x,1/2-y,-z
5 -x,-y,-z
6 -1/2+x,-1/2+y,-1/2-z
7 x,-y,-1/2+z
8 -1/2-x,-1/2+y,z
_cell_length_a 16.974(3)
_cell_length_b 10.720(2)
_cell_length_c 18.620(4)
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
Eu 1.98
N 0.68
O 0.68
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Eu1 Eu 0.00000 0.86983(2) 0.25000
O1 O -0.09371(19) 0.9326(3) 0.15496(17)
O2 O -0.2076(2) 0.9104(4) 0.0967(2)
H1 H -0.19010 0.96780 0.07230
O3 O -0.01902(18) 0.7043(3) 0.3391(2)
O4 O -0.0927(2) 0.5615(3) 0.3942(2)
O5 O -0.08542(18) 0.9724(3) 0.33767(16)
O6 O -0.1169(2) 1.1372(3) 0.40453(19)
N1 N -0.1291(2) 0.7513(3) 0.2445(2)
N2 N 0.00000 1.1070(4) 0.25000
C1 C -0.1588(3) 0.8826(4) 0.1443(3)
C2 C -0.1827(3) 0.7776(4) 0.1938(2)
C3 C -0.2532(3) 0.7140(5) 0.1881(3)
H2 H -0.28940 0.73400 0.15240
C4 C -0.2684(4) 0.6211(5) 0.2362(3)
H3 H -0.31560 0.57740 0.23380
C5 C -0.2131(3) 0.5917(5) 0.2889(3)
H4 H -0.22230 0.52740 0.32130
C6 C -0.1446(3) 0.6604(4) 0.2916(3)
C7 C -0.0803(3) 0.6392(4) 0.3464(3)
C8 C 0.00000 1.3606(6) 0.25000
H5 H 0.00000 1.44740 0.25000
C9 C -0.0419(4) 1.2984(4) 0.3019(3)
H6 H -0.07000 1.34130 0.33690
C10 C -0.0407(3) 1.1698(4) 0.3000(2)
C11 C -0.0844(3) 1.0874(4) 0.3522(2)
O7 O -0.2262(5) 1.1417(7) -0.0398(4)
H7 H -0.26440 1.09840 -0.05000
C12 C -0.1637(3) 1.0635(4) -0.0128(2)
H8 H -0.14890 1.00390 -0.04960
H9 H -0.18290 1.01690 0.02830
C13 C -0.0952(5) 1.1339(7) 0.0082(4)
H10 H -0.05560 1.07810 0.02620
H11 H -0.10940 1.19240 0.04500
H12 H -0.07490 1.17810 -0.03260
O8 O 0.0663(3) 0.6691(4) 0.4825(3)
H13 H 0.03520 0.70090 0.51080
C14 C 0.0395(5) 0.5348(8) 0.4651(5)
H14 H -0.00950 0.53760 0.43840
H15 H 0.02990 0.49000 0.50950
C15 C 0.1090(5) 0.4574(8) 0.4159(4)
H16 H 0.09010 0.37530 0.40450
H17 H 0.15670 0.45080 0.44340
H18 H 0.11920 0.50240 0.37240
H19? H -0.10950 1.21280 0.40320
O5B O 0.08542(18) 0.9724(3) 0.16233(16)
O6B O 0.1169(2) 1.1372(3) 0.09547(19)
C9B C 0.0419(4) 1.2984(4) 0.1981(3)
H6B H 0.07000 1.34130 0.16310
C10B C 0.0407(3) 1.1698(4) 0.2000(2)
C11B C 0.0844(3) 1.0874(4) 0.1478(2)
O1B O 0.09371(19) 0.9326(3) 0.34504(17)
O2B O 0.2076(2) 0.9104(4) 0.4033(2)
H1B H 0.19010 0.96780 0.42770
O3B O 0.01902(18) 0.7043(3) 0.1609(2)
O4B O 0.0927(2) 0.5615(3) 0.1058(2)
N1B N 0.1291(2) 0.7513(3) 0.2555(2)
C1B C 0.1588(3) 0.8826(4) 0.3557(3)
C2B C 0.1827(3) 0.7776(4) 0.3062(2)
C3B C 0.2532(3) 0.7140(5) 0.3119(3)
H2B H 0.28940 0.73400 0.34760
C4B C 0.2684(4) 0.6211(5) 0.2638(3)
H3B H 0.31560 0.57740 0.26620
C5B C 0.2131(3) 0.5917(5) 0.2111(3)
H4B H 0.22230 0.52740 0.17870
C6B C 0.1446(3) 0.6604(4) 0.2084(3)
C7B C 0.0803(3) 0.6392(4) 0.1536(3)
O7B O 0.2262(5) 1.1417(7) 0.5398(4)
H7B H 0.26440 1.09840 0.55000
C12B C 0.1637(3) 1.0635(4) 0.5128(2)
H8B H 0.14890 1.00390 0.54960
H9B H 0.18290 1.01690 0.47170
C13B C 0.0952(5) 1.1339(7) 0.4918(4)
H10B H 0.05560 1.07810 0.47380
H11B H 0.10940 1.19240 0.45500
H12B H 0.07490 1.17810 0.53260
O8D O -0.0663(3) 0.3309(4) 0.5175(3)
H13D H -0.03520 0.29910 0.48920
C14D C -0.0395(5) 0.4652(8) 0.5349(5)
H14D H 0.00950 0.46240 0.56160
H15D H -0.02990 0.51000 0.49050
C15D C -0.1090(5) 0.5426(8) 0.5841(4)
H16D H -0.09010 0.62470 0.59550
H17D H -0.15670 0.54920 0.55660
H18D H -0.11920 0.49760 0.62760
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Eu1 O1 2.473 1_555 1_555
O1 C1 1.244 1_555 1_555
O2 H1 0.821 1_555 1_555
O3 Eu1 2.451 1_555 1_555
O4 C7 1.237 1_555 1_555
O5 Eu1 2.445 1_555 1_555
O6 C11 1.240 1_555 1_555
N1 Eu1 2.535 1_555 1_555
N2 Eu1 2.542 1_555 1_555
C1 O2 1.249 1_555 1_555
C2 N1 1.341 1_555 1_555
C3 C2 1.381 1_555 1_555
H2 C3 0.930 1_555 1_555
C4 C3 1.364 1_555 1_555
H3 C4 0.929 1_555 1_555
C5 C4 1.394 1_555 1_555
H4 C5 0.929 1_555 1_555
C6 N1 1.337 1_555 1_555
C7 O3 1.260 1_555 1_555
C8 H5 0.930 1_555 1_555
C9 C8 1.373 1_555 1_555
H6 C9 0.929 1_555 1_555
C10 N2 1.341 1_555 1_555
C11 O5 1.262 1_555 1_555
O7 H7 0.820 1_555 1_555
C12 O7 1.443 1_555 1_555
H8 C12 0.970 1_555 1_555
H9 C12 0.970 1_555 1_555
C13 C12 1.440 1_555 1_555
H10 C13 0.960 1_555 1_555
H11 C13 0.960 1_555 1_555
H12 C13 0.959 1_555 1_555
O8 H13 0.820 1_555 1_555
C14 O8 1.544 1_555 1_555
H14 C14 0.969 1_555 1_555
H15 C14 0.970 1_555 1_555
C15 C14 1.709 1_555 1_555
H16 C15 0.961 1_555 1_555
H17 C15 0.961 1_555 1_555
H18 C15 0.959 1_555 1_555
O5B Eu1 2.445 1_555 1_555
O6B C11B 1.240 1_555 1_555
C9B C8 1.373 1_555 1_555
H6B C9B 0.929 1_555 1_555
C10B N2 1.341 1_555 1_555
C11B O5B 1.262 1_555 1_555
O1B Eu1 2.473 1_555 1_555
O2B H1B 0.821 1_555 1_555
O3B Eu1 2.451 1_555 1_555
O4B C7B 1.237 1_555 1_555
N1B Eu1 2.535 1_555 1_555
C1B O1B 1.244 1_555 1_555
C2B N1B 1.341 1_555 1_555
C3B C2B 1.381 1_555 1_555
H2B C3B 0.930 1_555 1_555
C4B C3B 1.364 1_555 1_555
H3B C4B 0.929 1_555 1_555
C5B C4B 1.394 1_555 1_555
H4B C5B 0.929 1_555 1_555
C6B N1B 1.337 1_555 1_555
C7B O3B 1.260 1_555 1_555
O7B H7B 0.820 1_555 1_555
C12B O7B 1.443 1_555 1_555
H8B C12B 0.970 1_555 1_555
H9B C12B 0.970 1_555 1_555
C13B C12B 1.440 1_555 1_555
H10B C13B 0.960 1_555 1_555
H11B C13B 0.960 1_555 1_555
H12B C13B 0.959 1_555 1_555
O8D H13D 0.820 1_555 1_555
C14D O8D 1.544 1_555 1_555
H14D C14D 0.969 1_555 1_555
H15D C14D 0.970 1_555 1_555
C15D C14D 1.709 1_555 1_555
H16D C15D 0.961 1_555 1_555
H17D C15D 0.961 1_555 1_555
H18D C15D 0.959 1_555 1_555
C1 C2 1.510 1_555 1_555
C5 C6 1.377 1_555 1_555
C6 C7 1.511 1_555 1_555
C9 C10 1.379 1_555 1_555
C10 C11 1.508 1_555 1_555
C9B C10B 1.379 1_555 1_555
C10B C11B 1.508 1_555 1_555
O2B C1B 1.249 1_555 1_555
C1B C2B 1.510 1_555 1_555
C5B C6B 1.377 1_555 1_555
C6B C7B 1.511 1_555 1_555
#END

data_CSD_CIF_PAJQEZ
_audit_creation_date 2017-02-01
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD PAJQEZ
_database_code_depnum_ccdc_archive 'CCDC 740886'
_chemical_formula_sum 'C28 H35 N3 O16.5 Sm1'
_chemical_formula_moiety
;
C21 H12 N3 O12 Sm1,3.5(C2 H6 O1),H2 O1
;
_journal_coden_Cambridge 1078
_journal_year 2017
_journal_name_full 'CSD Communication(Private Communication) '
loop_
_publ_author_name
"Ruiqing Fan"
_chemical_name_systematic
;
tris(hydrogen pyridine-2,6-dicarboxylato)-samarium ethanol solvate monohydrate
;
_cell_volume   6777.218
_exptl_crystal_colour 'colorless'
_exptl_crystal_density_diffrn 1.623
_exptl_crystal_description 'block'
_diffrn_ambient_temperature 293
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.0386
_refine_ls_wR_factor_gt 0.0386
_symmetry_cell_setting orthorhombic
_symmetry_space_group_name_H-M 'P 21 21 21'
_symmetry_Int_Tables_number 19
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2-x,-y,1/2+z
3 -x,1/2+y,1/2-z
4 1/2+x,1/2-y,-z
_cell_length_a 16.993(3)
_cell_length_b 18.588(4)
_cell_length_c 21.456(4)
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 8
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
N 0.68
O 0.68
Sm 1.98
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Sm1 Sm 0.24979(2) 0.494576(13) -0.060065(18)
O1 O 0.3436(3) 0.5901(3) -0.0911(3)
O2 O 0.4556(3) 0.6494(3) -0.0806(3)
H1 H 0.49660 0.64750 -0.06050
O3 O 0.2699(3) 0.4022(3) 0.0226(2)
O4 O 0.3413(3) 0.3485(3) 0.0965(3)
O5 O 0.3351(4) 0.4073(3) -0.1140(3)
O6 O 0.3672(3) 0.3433(3) -0.1947(3)
H2 H 0.35880 0.34530 -0.23230
O7 O 0.1658(4) 0.5835(3) -0.1118(3)
O8 O 0.1307(3) 0.6496(3) -0.1925(3)
O9 O 0.1548(3) 0.4000(3) -0.0928(3)
O10 O 0.0403(3) 0.3422(3) -0.0832(3)
H3 H 0.05980 0.31780 -0.11100
O11 O 0.2293(3) 0.5826(3) 0.0246(2)
O12 O 0.1562(3) 0.6397(3) 0.0957(3)
N1 N 0.3796(3) 0.4988(4) 0.0004(3)
N2 N 0.2504(3) 0.49702(16) -0.1771(3)
N3 N 0.1185(3) 0.4892(4) -0.0016(3)
C1 C 0.4320(4) 0.5508(4) -0.0135(4)
C2 C 0.5023(4) 0.5542(5) 0.0212(5)
H4 H 0.54010 0.58840 0.01110
C3 C 0.5155(5) 0.5080(6) 0.0696(5)
H5 H 0.56010 0.51270 0.09440
C4 C 0.4612(5) 0.4541(5) 0.0810(5)
H6 H 0.47030 0.42010 0.11200
C5 C 0.3927(4) 0.4518(4) 0.0453(3)
C6 C 0.4090(4) 0.5999(4) -0.0623(4)
C7 C 0.3305(5) 0.3972(4) 0.0552(4)
C8 C 0.3357(5) 0.3955(4) -0.1687(4)
C9 C 0.2905(4) 0.4477(4) -0.2113(3)
C10 C 0.2963(4) 0.4475(4) -0.2760(3)
H7 H 0.32680 0.41430 -0.29770
C11 C 0.2541(6) 0.4996(3) -0.3049(4)
H8 H 0.25480 0.50010 -0.34830
C12 C 0.2092(4) 0.5533(5) -0.2749(3)
H9 H 0.18150 0.58870 -0.29630
C13 C 0.2102(4) 0.5481(4) -0.2103(3)
C14 C 0.1641(4) 0.5978(4) -0.1658(4)
C15 C 0.0902(4) 0.3908(4) -0.0657(4)
C16 C 0.0656(4) 0.4385(4) -0.0165(4)
C17 C -0.0070(4) 0.4353(7) 0.0161(5)
H10 H -0.04520 0.40150 0.00580
C18 C -0.0192(5) 0.4850(6) 0.0643(5)
H11 H -0.06500 0.48310 0.08790
C19 C 0.0352(5) 0.5353(6) 0.0765(5)
H12 H 0.02600 0.56870 0.10800
C20 C 0.1043(4) 0.5385(4) 0.0432(4)
C21 C 0.1680(5) 0.5910(4) 0.0549(4)
Sm2 Sm 0.24893(2) -0.004282(13) 0.309903(18)
O13 O 0.1554(3) -0.1002(3) 0.3403(3)
O14 O 0.0397(3) -0.1580(3) 0.3308(3)
O15 O 0.2295(3) 0.0819(3) 0.2274(2)
O16 O 0.1528(3) 0.1373(3) 0.1568(3)
H13 H 0.19100 0.16410 0.15450
O17 O 0.1633(3) 0.0841(3) 0.3603(3)
O18 O 0.1341(4) 0.1546(3) 0.4446(3)
O19 O 0.3355(3) -0.0921(3) 0.3617(3)
O20 O 0.3626(3) -0.1604(3) 0.4457(3)
H14 H 0.35710 -0.15920 0.48370
O21 O 0.3434(3) 0.0919(3) 0.3398(3)
O22 O 0.4559(3) 0.1517(3) 0.3277(3)
H15 H 0.49310 0.14870 0.30350
O23 O 0.2672(3) -0.0946(3) 0.2286(2)
O24 O 0.3437(4) -0.1488(3) 0.1580(3)
N4 N 0.1189(3) -0.0112(4) 0.2507(3)
N5 N 0.2498(4) -0.00203(18) 0.4313(3)
N6 N 0.3777(3) 0.0022(4) 0.2497(3)
C22 C 0.0652(4) -0.0604(4) 0.2645(4)
C23 C -0.0049(4) -0.0667(5) 0.2347(5)
H16 H -0.03900 -0.10430 0.24410
C24 C -0.0247(5) -0.0162(6) 0.1902(5)
H17 H -0.07460 -0.01560 0.17240
C25 C 0.0328(5) 0.0341(5) 0.1725(4)
H18 H 0.02440 0.06580 0.13960
C26 C 0.1020(4) 0.0349(4) 0.2057(4)
C27 C 0.0865(4) -0.1115(4) 0.3188(4)
C28 C 0.1662(5) 0.0899(5) 0.1938(4)
C29 C 0.1669(5) 0.1010(4) 0.4211(4)
C30 C 0.2108(4) 0.0488(4) 0.4604(4)
C31 C 0.2153(5) 0.0535(5) 0.5228(4)
H19 H 0.19100 0.09180 0.54300
C32 C 0.2564(5) 0.0011(3) 0.5588(4)
H20 H 0.25730 0.00140 0.60220
C33 C 0.2936(5) -0.0485(5) 0.5242(4)
H21 H 0.32300 -0.08360 0.54450
C34 C 0.2903(4) -0.0499(4) 0.4603(4)
C35 C 0.3309(5) -0.1063(4) 0.4221(3)
C36 C 0.4084(4) 0.1040(4) 0.3163(4)
C37 C 0.4300(4) 0.0525(4) 0.2613(4)
C38 C 0.4990(4) 0.0612(6) 0.2290(5)
H22 H 0.53400 0.09790 0.23910
C39 C 0.5143(6) 0.0159(8) 0.1833(6)
H23 H 0.56090 0.02050 0.16090
C40 C 0.4599(5) -0.0403(5) 0.1677(4)
H24 H 0.46970 -0.07270 0.13550
C41 C 0.3914(5) -0.0436(4) 0.2034(4)
C42 C 0.3296(5) -0.1017(5) 0.1937(4)
O25 O 0.3109(5) 0.2406(6) 0.2089(5)
H25 H 0.31540 0.20480 0.23100
C43 C 0.2902(4) 0.2176(3) 0.1429(3)
H26 H 0.28270 0.26060 0.11790
H27 H 0.24020 0.19240 0.14410
C44 C 0.3557(6) 0.1652(6) 0.1071(5)
H28 H 0.40300 0.19200 0.09950
H29 H 0.33430 0.14890 0.06820
H30 H 0.36740 0.12450 0.13300
O26 O 0.6628(4) 0.2385(3) 0.1931(3)
H31 H 0.68130 0.27190 0.21330
C45 C 0.5916(4) 0.2628(4) 0.1611(4)
H32 H 0.60670 0.29980 0.13150
H33 H 0.57110 0.22260 0.13730
C46 C 0.5307(6) 0.2899(6) 0.1975(6)
H34 H 0.49500 0.31650 0.17170
H35 H 0.55200 0.32090 0.22900
H36 H 0.50310 0.25080 0.21690
O27 O 0.8558(7) 0.2590(7) 0.0566(7)
H37 H 0.83960 0.22700 0.03360
C47 C 0.9190(5) 0.2338(4) 0.0907(4)
H38 H 0.90140 0.19470 0.11720
H39 H 0.93810 0.27200 0.11750
C48 C 0.9832(5) 0.2085(6) 0.0517(5)
H40 H 0.97690 0.15790 0.04390
H41 H 1.03240 0.21670 0.07260
H42 H 0.98270 0.23410 0.01280
O28 O 0.8443(4) 0.7578(4) 0.1915(3)
H43 H 0.82470 0.72080 0.20540
C49 C 0.9196(4) 0.7389(4) 0.1541(4)
H44 H 0.90510 0.70580 0.12100
H45 H 0.93880 0.78250 0.13450
C50 C 0.9831(5) 0.7075(6) 0.1886(5)
H46 H 1.00520 0.74280 0.21610
H47 H 1.02290 0.69090 0.16030
H48 H 0.96380 0.66760 0.21260
O29 O 0.6582(8) 0.7408(8) 0.0665(8)
H49 H 0.67670 0.77540 0.04780
C51 C 0.5886(4) 0.7610(4) 0.0955(4)
H50 H 0.60030 0.79820 0.12580
H51 H 0.56790 0.71990 0.11790
C52 C 0.5276(6) 0.7878(6) 0.0531(5)
H52 H 0.53410 0.83870 0.04730
H53 H 0.47660 0.77840 0.07060
H54 H 0.53200 0.76380 0.01360
O30 O 0.3135(3) 0.7363(4) 0.0424(3)
H55 H 0.31410 0.70140 0.01900
C53 C 0.2882(4) 0.7122(3) 0.1079(3)
H56 H 0.28300 0.75400 0.13470
H57 H 0.23740 0.68850 0.10560
C54 C 0.3490(5) 0.6606(5) 0.1352(4)
H58 H 0.36570 0.62730 0.10370
H59 H 0.32600 0.63460 0.16930
H60 H 0.39360 0.68750 0.14990
O31 O 0.1282(5) 0.8314(5) 0.0884(4)
H61 H 0.08920 0.84930 0.10470
C55 C 0.1848(13) 0.7954(13) 0.1427(9)
H62 H 0.20620 0.75380 0.12130
H63 H 0.22800 0.82930 0.14470
C56 C 0.1803(4) 0.7701(4) 0.2066(4)
H64 H 0.18160 0.81050 0.23450
H65 H 0.22430 0.73920 0.21520
H66 H 0.13220 0.74400 0.21260
O32 O 0.1380(5) 0.3319(5) 0.1462(5)
O33 O 0.1844(3) 0.2678(3) 0.0402(3)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Sm1 O1 2.477 1_555 1_555
O1 C6 1.285 1_555 1_555
O2 H1 0.820 1_555 1_555
O3 Sm1 2.492 1_555 1_555
O4 C7 1.280 1_555 1_555
O5 Sm1 2.464 1_555 1_555
O6 H2 0.820 1_555 1_555
O7 Sm1 2.450 1_555 1_555
O8 C14 1.256 1_555 1_555
O9 Sm1 2.488 1_555 1_555
O10 H3 0.819 1_555 1_555
O11 Sm1 2.469 1_555 1_555
O12 C21 1.275 1_555 1_555
N1 Sm1 2.560 1_555 1_555
N2 Sm1 2.512 1_555 1_555
N3 Sm1 2.561 1_555 1_555
C1 N1 1.348 1_555 1_555
C2 C1 1.409 1_555 1_555
H4 C2 0.929 1_555 1_555
C3 C2 1.366 1_555 1_555
H5 C3 0.930 1_555 1_555
C4 C3 1.384 1_555 1_555
H6 C4 0.930 1_555 1_555
C5 N1 1.319 1_555 1_555
C6 O2 1.276 1_555 1_555
C7 O3 1.248 1_555 1_555
C8 O5 1.194 1_555 1_555
C9 N2 1.358 1_555 1_555
C10 C9 1.392 1_555 1_555
H7 C10 0.931 1_555 1_555
C11 C10 1.355 1_555 1_555
H8 C11 0.931 1_555 1_555
C12 C11 1.412 1_555 1_555
H9 C12 0.930 1_555 1_555
C13 N2 1.370 1_555 1_555
C14 O7 1.189 1_555 1_555
C15 O9 1.254 1_555 1_555
C16 N3 1.341 1_555 1_555
C17 C16 1.419 1_555 1_555
H10 C17 0.930 1_555 1_555
C18 C17 1.402 1_555 1_555
H11 C18 0.929 1_555 1_555
C19 C18 1.341 1_555 1_555
H12 C19 0.931 1_555 1_555
C20 N3 1.350 1_555 1_555
C21 O11 1.238 1_555 1_555
Sm2 O13 2.476 1_555 1_555
O13 C27 1.276 1_555 1_555
O14 C27 1.202 1_555 1_555
O15 Sm2 2.410 1_555 1_555
O16 H13 0.820 1_555 1_555
O17 Sm2 2.447 1_555 1_555
O18 C29 1.248 1_555 1_555
O19 Sm2 2.462 1_555 1_555
O20 H14 0.821 1_555 1_555
O21 Sm2 2.487 1_555 1_555
O22 H15 0.820 1_555 1_555
O23 Sm2 2.441 1_555 1_555
O24 C42 1.188 1_555 1_555
N4 Sm2 2.552 1_555 1_555
N5 Sm2 2.605 1_555 1_555
N6 Sm2 2.544 1_555 1_555
C22 N4 1.325 1_555 1_555
C23 C22 1.357 1_555 1_555
H16 C23 0.930 1_555 1_555
C24 C23 1.381 1_555 1_555
H17 C24 0.930 1_555 1_555
C25 C24 1.405 1_555 1_555
H18 C25 0.931 1_555 1_555
C26 N4 1.322 1_555 1_555
C27 C22 1.546 1_555 1_555
C28 O15 1.303 1_555 1_555
C29 O17 1.343 1_555 1_555
C30 N5 1.312 1_555 1_555
C31 C30 1.344 1_555 1_555
H19 C31 0.930 1_555 1_555
C32 C31 1.426 1_555 1_555
H20 C32 0.931 1_555 1_555
C33 C32 1.342 1_555 1_555
H21 C33 0.930 1_555 1_555
C34 N5 1.286 1_555 1_555
C35 O19 1.325 1_555 1_555
C36 O21 1.235 1_555 1_555
C37 N6 1.314 1_555 1_555
C38 C37 1.372 1_555 1_555
H22 C38 0.931 1_555 1_555
C39 C38 1.318 1_555 1_555
H23 C39 0.930 1_555 1_555
C40 C39 1.435 1_555 1_555
H24 C40 0.932 1_555 1_555
C41 N6 1.329 1_555 1_555
C42 O23 1.305 1_555 1_555
O25 H25 0.821 1_555 1_555
C43 O25 1.520 1_555 1_555
H26 C43 0.971 1_555 1_555
H27 C43 0.971 1_555 1_555
C44 C43 1.667 1_555 1_555
H28 C44 0.960 1_555 1_555
H29 C44 0.960 1_555 1_555
H30 C44 0.960 1_555 1_555
O26 H31 0.820 1_555 1_555
C45 O26 1.463 1_555 1_555
H32 C45 0.971 1_555 1_555
H33 C45 0.970 1_555 1_555
C46 C45 1.391 1_555 1_555
H34 C46 0.959 1_555 1_555
H35 C46 0.959 1_555 1_555
H36 C46 0.960 1_555 1_555
O27 H37 0.820 1_555 1_555
C47 O27 1.381 1_555 1_555
H38 C47 0.970 1_555 1_555
H39 C47 0.970 1_555 1_555
C48 C47 1.453 1_555 1_555
H40 C48 0.961 1_555 1_555
H41 C48 0.961 1_555 1_555
H42 C48 0.961 1_555 1_555
O28 H43 0.820 1_555 1_555
C49 O28 1.551 1_555 1_555
H44 C49 0.971 1_555 1_555
H45 C49 0.970 1_555 1_555
C50 C49 1.433 1_555 1_555
H46 C50 0.959 1_555 1_555
H47 C50 0.960 1_555 1_555
H48 C50 0.961 1_555 1_555
O29 H49 0.821 1_555 1_555
C51 O29 1.388 1_555 1_555
H50 C51 0.970 1_555 1_555
H51 C51 0.969 1_555 1_555
C52 C51 1.466 1_555 1_555
H52 C52 0.961 1_555 1_555
H53 C52 0.961 1_555 1_555
H54 C52 0.961 1_555 1_555
O30 H55 0.820 1_555 1_555
C53 O30 1.536 1_555 1_555
H56 C53 0.971 1_555 1_555
H57 C53 0.970 1_555 1_555
C54 C53 1.527 1_555 1_555
H58 C54 0.959 1_555 1_555
H59 C54 0.960 1_555 1_555
H60 C54 0.961 1_555 1_555
O31 H61 0.820 1_555 1_555
C55 O31 1.652 1_555 1_555
H62 C55 0.970 1_555 1_555
H63 C55 0.968 1_555 1_555
C56 C55 1.451 1_555 1_555
H64 C56 0.961 1_555 1_555
H65 C56 0.961 1_555 1_555
H66 C56 0.959 1_555 1_555
O6 C8 1.241 1_555 1_555
O10 C15 1.295 1_555 1_555
C1 C6 1.443 1_555 1_555
C4 C5 1.394 1_555 1_555
C5 C7 1.481 1_555 1_555
C8 C9 1.538 1_555 1_555
C12 C13 1.390 1_555 1_555
C13 C14 1.542 1_555 1_555
C15 C16 1.441 1_555 1_555
C19 C20 1.376 1_555 1_555
C20 C21 1.479 1_555 1_555
O16 C28 1.208 1_555 1_555
O20 C35 1.248 1_555 1_555
O22 C36 1.224 1_555 1_555
C25 C26 1.375 1_555 1_555
C26 C28 1.517 1_555 1_555
C29 C30 1.486 1_555 1_555
C33 C34 1.372 1_555 1_555
C34 C35 1.499 1_555 1_555
C36 C37 1.563 1_555 1_555
C40 C41 1.395 1_555 1_555
C41 C42 1.521 1_555 1_555
#END

data_CSD_CIF_TAMWEM
_audit_creation_date 2017-03-27
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD TAMWEM
_database_code_depnum_ccdc_archive 'CCDC 899159'
_chemical_formula_sum 'C166.6 H151.3 B4 Fe2 N17.5 O0.8'
_chemical_formula_moiety
;
C58 H50 Fe2 N12 4+,4(C24 H20 B1 1-),0.8(C2 H6 O1),5.5(C2 H3 N1)
;
_journal_coden_Cambridge 1290
_journal_year 2013
_journal_page_first 2382
_journal_name_full 'Eur.J.Inorg.Chem. '
loop_
_publ_author_name
"S.Heider"
"H.Petzold"
"G.Teucher"
_chemical_name_systematic
;
(μ-N,N',N'',N'''-Tetrakis(2,2'-bipyridin-6-ylmethyl)-4,4'-dimethylbiphenyl-2,
2',6,6'-tetramine)-di-iron(ii) tetrakis(tetraphenylborate) acetonitrile 
ethanol solvate
;
_cell_volume  13861.430
_exptl_crystal_colour 'black'
_exptl_crystal_density_diffrn 1.229
_exptl_crystal_description 'block'
_diffrn_ambient_temperature 110
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.0491
_refine_ls_wR_factor_gt 0.0491
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'C 2/c'
_symmetry_Int_Tables_number 15
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y,1/2-z
3 1/2+x,1/2+y,z
4 1/2-x,1/2+y,1/2-z
5 -x,-y,-z
6 x,-y,-1/2+z
7 -1/2-x,-1/2-y,-z
8 -1/2+x,-1/2-y,-1/2+z
_cell_length_a 21.2534(4)
_cell_length_b 19.7159(4)
_cell_length_c 33.2368(6)
_cell_angle_alpha 90
_cell_angle_beta 95.571(2)
_cell_angle_gamma 90
_cell_formula_units_Z 4
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
B 0.83
Fe 1.52
N 0.68
O 0.68
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C 0.50000 0.25953(15) 0.75000
C2 C 0.52908(9) 0.29672(10) 0.72079(6)
C3 C 0.52829(9) 0.36737(11) 0.72068(6)
H1 H 0.54740 0.39120 0.70020
C4 C 0.50000 0.40361(15) 0.75000
C5 C 0.50000 0.48000(16) 0.75000
C6 C 0.50000 0.18367(15) 0.75000
C7 C 0.47144(9) 0.14617(10) 0.71700(6)
C8 C 0.47173(10) 0.07578(11) 0.71734(6)
H2 H 0.45210 0.05190 0.69470
C9 C 0.50000 0.03956(16) 0.75000
C10 C 0.50000 -0.03704(18) 0.75000
C11 C 0.39318(10) 0.22791(12) 0.68139(6)
H3 H 0.39920 0.25440 0.70680
H4 H 0.35240 0.20350 0.68080
C12 C 0.39204(10) 0.27495(11) 0.64572(6)
C13 C 0.34135(12) 0.31388(14) 0.63092(7)
H5 H 0.30220 0.31100 0.64240
C14 C 0.34866(13) 0.35751(15) 0.59882(8)
H6 H 0.31420 0.38490 0.58820
C15 C 0.40590(13) 0.36125(14) 0.58232(8)
H7 H 0.41140 0.39160 0.56070
C16 C 0.45511(11) 0.31985(11) 0.59789(6)
C17 C 0.51698(11) 0.31160(11) 0.58232(6)
C18 C 0.53776(12) 0.34753(13) 0.55049(7)
H8 H 0.51280 0.38320 0.53820
C19 C 0.59537(13) 0.33115(13) 0.53661(7)
H9 H 0.61020 0.35530 0.51470
C20 C 0.63084(12) 0.27917(12) 0.55525(7)
H10 H 0.67010 0.26650 0.54600
C21 C 0.60844(10) 0.24600(12) 0.58756(6)
H11 H 0.63350 0.21100 0.60060
C22 C 0.61822(10) 0.22173(11) 0.70526(6)
H12 H 0.65710 0.24320 0.69700
H13 H 0.62130 0.22080 0.73520
C23 C 0.61379(9) 0.15074(11) 0.68953(6)
C24 C 0.65107(10) 0.09691(12) 0.70418(6)
H14 H 0.68200 0.10290 0.72650
C25 C 0.64250(11) 0.03402(12) 0.68563(7)
H15 H 0.66770 -0.00350 0.69530
C26 C 0.59722(11) 0.02588(12) 0.65300(7)
H16 H 0.59100 -0.01690 0.64010
C27 C 0.56145(9) 0.08142(11) 0.63967(6)
C28 C 0.51179(10) 0.08378(11) 0.60556(6)
C29 C 0.49717(10) 0.03114(11) 0.57882(6)
H17 H 0.51740 -0.01160 0.58290
C30 C 0.45287(10) 0.04128(11) 0.54605(6)
H18 H 0.44230 0.00570 0.52730
C31 C 0.42423(10) 0.10395(12) 0.54095(6)
H19 H 0.39460 0.11250 0.51820
C32 C 0.43923(10) 0.15419(11) 0.56932(6)
H20 H 0.41850 0.19680 0.56590
N1 N 0.44569(8) 0.17845(10) 0.67992(5)
H21 H 0.4291(5) 0.1475(10) 0.6672(4)
N2 N 0.44739(8) 0.27736(9) 0.62885(5)
N3 N 0.55270(8) 0.26114(9) 0.60141(5)
N4 N 0.56150(8) 0.26355(9) 0.68954(5)
H22 H 0.5773(5) 0.2956(10) 0.6780(4)
N5 N 0.56999(8) 0.14267(9) 0.65776(5)
N6 N 0.48186(8) 0.14528(9) 0.60151(5)
Fe1 Fe 0.510981(13) 0.212486(15) 0.643099(8)
C33 C 0.24753(10) 0.37680(11) 0.06563(7)
C34 C 0.24146(11) 0.36314(12) 0.10646(7)
H23 H 0.22180 0.39600 0.12200
C35 C 0.26328(12) 0.30277(13) 0.12521(8)
H24 H 0.25850 0.29550 0.15300
C36 C 0.29184(13) 0.25370(13) 0.10335(9)
H25 H 0.30720 0.21300 0.11610
C37 C 0.29786(12) 0.26459(13) 0.06236(9)
H26 H 0.31710 0.23120 0.04700
C38 C 0.27568(11) 0.32429(12) 0.04428(8)
H27 H 0.27950 0.33040 0.01630
C39 C 0.19635(10) 0.50577(11) 0.06839(6)
C40 C 0.22778(10) 0.52830(11) 0.10502(7)
H28 H 0.26460 0.50470 0.11580
C41 C 0.20735(11) 0.58375(12) 0.12618(7)
H29 H 0.22960 0.59650 0.15120
C42 C 0.15460(11) 0.62050(12) 0.11086(7)
H30 H 0.14120 0.65930 0.12470
C43 C 0.12190(11) 0.59952(12) 0.07499(7)
H31 H 0.08560 0.62380 0.06410
C44 C 0.14217(11) 0.54289(11) 0.05486(7)
H32 H 0.11810 0.52870 0.03070
C45 C 0.28753(11) 0.48178(12) 0.02270(7)
C46 C 0.35023(11) 0.46147(13) 0.03317(8)
H33 H 0.35830 0.42580 0.05220
C47 C 0.40130(12) 0.49209(15) 0.01655(9)
H34 H 0.44310 0.47670 0.02430
C48 C 0.39158(14) 0.54430(17) -0.01087(8)
H35 H 0.42610 0.56410 -0.02270
C49 C 0.33066(14) 0.56731(16) -0.02089(8)
H36 H 0.32320 0.60390 -0.03930
C50 C 0.28027(12) 0.53704(14) -0.00404(7)
H37 H 0.23900 0.55460 -0.01090
C51 C 0.17188(10) 0.42152(11) 0.00470(6)
C52 C 0.17563(11) 0.42812(12) -0.03686(7)
H38 H 0.21120 0.45070 -0.04590
C53 C 0.12926(11) 0.40296(12) -0.06568(7)
H39 H 0.13380 0.40850 -0.09360
C54 C 0.07681(11) 0.36998(12) -0.05370(7)
H40 H 0.04530 0.35250 -0.07320
C55 C 0.07093(11) 0.36283(12) -0.01273(7)
H41 H 0.03510 0.34040 -0.00400
C56 C 0.1174(1) 0.38846(11) 0.01557(7)
H42 H 0.11210 0.38340 0.04350
B1 B 0.22548(12) 0.44617(13) 0.04090(7)
C57 C 0.32421(11) 0.70273(13) 0.79124(7)
C58 C 0.37156(12) 0.75055(14) 0.80205(8)
H43 H 0.40870 0.73610 0.81800
C59 C 0.36670(14) 0.81802(15) 0.79056(8)
H44 H 0.40000 0.84850 0.79890
C60 C 0.31416(14) 0.84151(14) 0.76712(9)
H45 H 0.31150 0.88750 0.75850
C61 C 0.26552(14) 0.79677(15) 0.75644(10)
H46 H 0.22840 0.81200 0.74090
C62 C 0.27094(12) 0.72929(14) 0.76852(9)
H47 H 0.23660 0.69960 0.76090
C63 C 0.32898(10) 0.57412(12) 0.76205(7)
C64 C 0.32879(10) 0.59833(12) 0.72251(7)
H48 H 0.32580 0.64580 0.71800
C65 C 0.33281(11) 0.55555(13) 0.68944(7)
H49 H 0.33260 0.57410 0.66310
C66 C 0.33707(11) 0.48621(14) 0.69496(8)
H50 H 0.34020 0.45690 0.67260
C67 C 0.33664(11) 0.46027(13) 0.73345(8)
H51 H 0.33860 0.41260 0.73760
C68 C 0.33343(11) 0.50323(13) 0.76614(8)
H52 H 0.33430 0.48400 0.79240
C69 C 0.39241(11) 0.60052(14) 0.83109(7)
C70 C 0.45146(11) 0.61054(14) 0.81573(8)
H53 H 0.45260 0.63330 0.79060
C71 C 0.50794(13) 0.58820(18) 0.83612(9)
H54 H 0.54700 0.59810 0.82570
C72 C 0.50710(15) 0.55087(19) 0.87216(9)
H55 H 0.54540 0.53420 0.88570
C73 C 0.45053(15) 0.53876(18) 0.88757(9)
H56 H 0.44960 0.51340 0.91180
C74 C 0.39422(13) 0.56382(16) 0.86759(8)
H57 H 0.35570 0.55570 0.87910
C75 C 0.26482(11) 0.60294(14) 0.82664(7)
C76 C 0.22148(11) 0.55145(14) 0.81515(8)
H58 H 0.22540 0.52810 0.79050
C77 C 0.17277(12) 0.53283(15) 0.83823(9)
H59 H 0.14520 0.49670 0.82950
C78 C 0.16446(12) 0.56678(16) 0.87374(9)
H60 H 0.13170 0.55410 0.88970
C79 C 0.20482(13) 0.61954(17) 0.88545(8)
H61 H 0.19930 0.64400 0.90950
C80 C 0.25390(12) 0.63742(16) 0.86227(8)
H62 H 0.28080 0.67420 0.87100
B2 B 0.32722(12) 0.62149(15) 0.80269(8)
C81 C 0.29458(15) 0.42760(17) 0.89741(10)
H63 H 0.26910 0.39450 0.91070
H64 H 0.26690 0.46250 0.88430
H65 H 0.32520 0.44880 0.91750
C82 C 0.32815(13) 0.39331(14) 0.86710(8)
N7 N 0.35228(11) 0.36370(12) 0.84390(7)
C83 C 0.0776(2) 0.2570(2) 0.80832(13)
H66 H 0.10300 0.23110 0.82910
H67 H 0.10360 0.26880 0.78650
H68 H 0.04150 0.22960 0.79740
C84 C 0.0555(2) 0.3170(3) 0.82548(12)
N8 N 0.0368(3) 0.3654(3) 0.83969(12)
N9 N 0.4294(3) 0.7335(2) 0.98405(19)
C85 C 0.4457(5) 0.7250(3) 0.9550(2)
C86 C 0.4701(6) 0.7172(3) 0.9158(3)
H69 H 0.44480 0.68340 0.89980
H70 H 0.51420 0.70220 0.91970
H71 H 0.46760 0.76080 0.90160
C87 C 0.2372(9) 0.7232(10) 1.0333(8)
H72 H 0.28070 0.70800 1.04080
H73 H 0.20760 0.69070 1.04340
H74 H 0.23100 0.76780 1.04540
C88 C 0.2262(8) 0.728(1) 0.9911(8)
H75 H 0.25460 0.76100 0.97950
H76 H 0.22920 0.68340 0.97760
O1 O 0.1767(6) 0.7466(6) 0.9901(6)
H77? H 0.52810 0.49660 0.73050
H78? H 0.51490 0.49660 0.77710
H79? H 0.45700 0.49660 0.74250
H80? H 0.51960 -0.05360 0.77610
H81? H 0.52400 -0.05360 0.72830
H82? H 0.45640 -0.05360 0.74570
C2A C 0.47092(9) 0.29672(10) 0.77921(6)
C3A C 0.47171(9) 0.36737(11) 0.77932(6)
H1A H 0.45260 0.39120 0.79980
C7A C 0.52856(9) 0.14617(10) 0.78300(6)
C8A C 0.52827(10) 0.07578(11) 0.78266(6)
H2A H 0.54790 0.05190 0.80530
C11A C 0.60682(10) 0.22791(12) 0.81861(6)
H3A H 0.60080 0.25440 0.79320
H4A H 0.64760 0.20350 0.81920
C12A C 0.60796(10) 0.27495(11) 0.85428(6)
C13A C 0.65865(12) 0.31388(14) 0.86908(7)
H5A H 0.69780 0.31100 0.85760
C14A C 0.65134(13) 0.35751(15) 0.90118(8)
H6A H 0.68580 0.38490 0.91180
C15A C 0.59410(13) 0.36125(14) 0.91768(8)
H7A H 0.58860 0.39160 0.93930
C16A C 0.54489(11) 0.31985(11) 0.90211(6)
C17A C 0.48302(11) 0.31160(11) 0.91768(6)
C18A C 0.46224(12) 0.34753(13) 0.94951(7)
H8A H 0.48720 0.38320 0.96180
C19A C 0.40463(13) 0.33115(13) 0.96339(7)
H9A H 0.38980 0.35530 0.98530
C20A C 0.36916(12) 0.27917(12) 0.94475(7)
H10A H 0.32990 0.26650 0.95400
C21A C 0.39156(10) 0.24600(12) 0.91244(6)
H11A H 0.36650 0.21100 0.89940
C22A C 0.38178(10) 0.22173(11) 0.79474(6)
H12A H 0.34290 0.24320 0.80300
H13A H 0.37870 0.22080 0.76480
C23A C 0.38621(9) 0.15074(11) 0.81047(6)
C24A C 0.34893(10) 0.09691(12) 0.79582(6)
H14A H 0.31800 0.10290 0.77350
C25A C 0.35750(11) 0.03402(12) 0.81437(7)
H15A H 0.33230 -0.00350 0.80470
C26A C 0.40278(11) 0.02588(12) 0.84700(7)
H16A H 0.40900 -0.01690 0.85990
C27A C 0.43855(9) 0.08142(11) 0.86033(6)
C28A C 0.48821(10) 0.08378(11) 0.89444(6)
C29A C 0.50283(10) 0.03114(11) 0.92118(6)
H17A H 0.48260 -0.01160 0.91710
C30A C 0.54713(10) 0.04128(11) 0.95395(6)
H18A H 0.55770 0.00570 0.97270
C31A C 0.57577(10) 0.10395(12) 0.95905(6)
H19A H 0.60540 0.11250 0.98180
C32A C 0.56077(10) 0.15419(11) 0.93068(6)
H20A H 0.58150 0.19680 0.93410
N1A N 0.55431(8) 0.17845(10) 0.82008(5)
H21A H 0.5709(5) 0.1475(10) 0.8328(4)
N2A N 0.55261(8) 0.27736(9) 0.87115(5)
N3A N 0.44730(8) 0.26114(9) 0.89859(5)
N4A N 0.43850(8) 0.26355(9) 0.81046(5)
H22A H 0.4227(5) 0.2956(10) 0.8220(4)
N5A N 0.43001(8) 0.14267(9) 0.84224(5)
N6A N 0.51814(8) 0.14528(9) 0.89849(5)
Fe1A Fe 0.489019(13) 0.212486(15) 0.856901(8)
C87F C 0.2628(9) 0.7768(10) 0.9667(8)
H72F H 0.21930 0.79200 0.95920
H73F H 0.29240 0.80930 0.95660
H74F H 0.26900 0.73220 0.95460
C88F C 0.2738(8) 0.772(1) 1.0089(8)
H75F H 0.24540 0.73900 1.02050
H76F H 0.27080 0.81660 1.02240
O1F O 0.3233(6) 0.7534(6) 1.0099(6)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
C1 C2 1.407 1_555 1_555
C2 C3 1.393 1_555 1_555
C3 H1 0.950 1_555 1_555
C4 C3 1.391 1_555 1_555
C5 C4 1.506 1_555 1_555
C6 C1 1.496 1_555 1_555
C7 C6 1.410 1_555 1_555
C8 C7 1.388 1_555 1_555
H2 C8 0.949 1_555 1_555
C9 C8 1.387 1_555 1_555
C10 C9 1.510 1_555 1_555
C11 H3 0.991 1_555 1_555
H4 C11 0.990 1_555 1_555
C12 C11 1.504 1_555 1_555
C13 C12 1.374 1_555 1_555
H5 C13 0.950 1_555 1_555
C14 C13 1.391 1_555 1_555
H6 C14 0.950 1_555 1_555
C15 C14 1.384 1_555 1_555
H7 C15 0.951 1_555 1_555
C16 C15 1.387 1_555 1_555
C17 C16 1.468 1_555 1_555
C18 C17 1.381 1_555 1_555
H8 C18 0.949 1_555 1_555
C19 C18 1.388 1_555 1_555
H9 C19 0.949 1_555 1_555
C20 C19 1.383 1_555 1_555
H10 C20 0.950 1_555 1_555
C21 C20 1.381 1_555 1_555
H11 C21 0.950 1_555 1_555
C22 H12 0.991 1_555 1_555
H13 C22 0.991 1_555 1_555
C23 C22 1.494 1_555 1_555
C24 C23 1.384 1_555 1_555
H14 C24 0.950 1_555 1_555
C25 C24 1.389 1_555 1_555
H15 C25 0.951 1_555 1_555
C26 C25 1.388 1_555 1_555
H16 C26 0.950 1_555 1_555
C27 C26 1.381 1_555 1_555
C28 C27 1.473 1_555 1_555
C29 C28 1.382 1_555 1_555
H17 C29 0.950 1_555 1_555
C30 C29 1.383 1_555 1_555
H18 C30 0.951 1_555 1_555
C31 C30 1.381 1_555 1_555
H19 C31 0.951 1_555 1_555
C32 C31 1.383 1_555 1_555
H20 C32 0.950 1_555 1_555
N1 C7 1.447 1_555 1_555
H21 N1 0.804 1_555 1_555
N2 C12 1.352 1_555 1_555
N3 C17 1.369 1_555 1_555
N4 C2 1.456 1_555 1_555
H22 N4 0.827 1_555 1_555
N5 C23 1.348 1_555 1_555
N6 C28 1.370 1_555 1_555
Fe1 N1 2.050 1_555 1_555
C33 C34 1.402 1_555 1_555
C34 H23 0.950 1_555 1_555
C35 C34 1.401 1_555 1_555
H24 C35 0.950 1_555 1_555
C36 C35 1.385 1_555 1_555
H25 C36 0.950 1_555 1_555
C37 C36 1.397 1_555 1_555
H26 C37 0.950 1_555 1_555
C38 C33 1.420 1_555 1_555
H27 C38 0.949 1_555 1_555
C39 C40 1.403 1_555 1_555
C40 H28 0.950 1_555 1_555
C41 C40 1.392 1_555 1_555
H29 C41 0.950 1_555 1_555
C42 C41 1.389 1_555 1_555
H30 C42 0.950 1_555 1_555
C43 C42 1.384 1_555 1_555
H31 C43 0.949 1_555 1_555
C44 C39 1.401 1_555 1_555
H32 C44 0.951 1_555 1_555
C45 C46 1.403 1_555 1_555
C46 H33 0.950 1_555 1_555
C47 C46 1.401 1_555 1_555
H34 C47 0.950 1_555 1_555
C48 C47 1.377 1_555 1_555
H35 C48 0.949 1_555 1_555
C49 C48 1.382 1_555 1_555
H36 C49 0.949 1_555 1_555
C50 C45 1.405 1_555 1_555
H37 C50 0.950 1_555 1_555
C51 C52 1.397 1_555 1_555
C52 H38 0.951 1_555 1_555
C53 C52 1.397 1_555 1_555
H39 C53 0.949 1_555 1_555
C54 C53 1.382 1_555 1_555
H40 C54 0.950 1_555 1_555
C55 C54 1.387 1_555 1_555
H41 C55 0.950 1_555 1_555
C56 C51 1.406 1_555 1_555
H42 C56 0.951 1_555 1_555
B1 C33 1.640 1_555 1_555
C57 C58 1.400 1_555 1_555
C58 H43 0.951 1_555 1_555
C59 C58 1.385 1_555 1_555
H44 C59 0.949 1_555 1_555
C60 C59 1.378 1_555 1_555
H45 C60 0.951 1_555 1_555
C61 C60 1.379 1_555 1_555
H46 C61 0.949 1_555 1_555
C62 C57 1.400 1_555 1_555
H47 C62 0.951 1_555 1_555
C63 C64 1.398 1_555 1_555
C64 H48 0.949 1_555 1_555
C65 C64 1.395 1_555 1_555
H49 C65 0.948 1_555 1_555
C66 C65 1.381 1_555 1_555
H50 C66 0.949 1_555 1_555
C67 C66 1.379 1_555 1_555
H51 C67 0.950 1_555 1_555
C68 C63 1.407 1_555 1_555
H52 C68 0.950 1_555 1_555
C69 C70 1.414 1_555 1_555
C70 H53 0.951 1_555 1_555
C71 C70 1.391 1_555 1_555
H54 C71 0.950 1_555 1_555
C72 C71 1.407 1_555 1_555
H55 C72 0.950 1_555 1_555
C73 C72 1.373 1_555 1_555
H56 C73 0.950 1_555 1_555
C74 C69 1.410 1_555 1_555
H57 C74 0.950 1_555 1_555
C75 C76 1.399 1_555 1_555
C76 H58 0.950 1_555 1_555
C77 C76 1.396 1_555 1_555
H59 C77 0.950 1_555 1_555
C78 C77 1.383 1_555 1_555
H60 C78 0.949 1_555 1_555
C79 C78 1.380 1_555 1_555
H61 C79 0.951 1_555 1_555
C80 C75 1.404 1_555 1_555
H62 C80 0.951 1_555 1_555
B2 C57 1.646 1_555 1_555
C81 H63 0.980 1_555 1_555
H64 C81 0.980 1_555 1_555
H65 C81 0.980 1_555 1_555
C82 C81 1.456 1_555 1_555
N7 C82 1.129 1_555 1_555
C83 H66 0.978 1_555 1_555
H67 C83 0.981 1_555 1_555
H68 C83 0.979 1_555 1_555
C84 C83 1.413 1_555 1_555
N8 C84 1.152 1_555 1_555
N9 C85 1.070 1_555 1_555
C85 C86 1.456 1_555 1_555
C86 H69 0.980 1_555 1_555
H70 C86 0.979 1_555 1_555
H71 C86 0.980 1_555 1_555
C87 H72 0.981 1_555 1_555
H73 C87 0.980 1_555 1_555
H74 C87 0.981 1_555 1_555
C88 C87 1.403 1_555 1_555
H75 C88 0.991 1_555 1_555
H76 C88 0.992 1_555 1_555
O1 C88 1.112 1_555 1_555
C2A C1 1.407 1_555 1_555
C3A C4 1.391 1_555 1_555
H1A C3A 0.950 1_555 1_555
C7A C6 1.410 1_555 1_555
C8A C9 1.387 1_555 1_555
H2A C8A 0.949 1_555 1_555
C11A H3A 0.991 1_555 1_555
H4A C11A 0.990 1_555 1_555
C12A C11A 1.504 1_555 1_555
C13A C12A 1.374 1_555 1_555
H5A C13A 0.950 1_555 1_555
C14A C13A 1.391 1_555 1_555
H6A C14A 0.950 1_555 1_555
C15A C14A 1.384 1_555 1_555
H7A C15A 0.951 1_555 1_555
C16A C15A 1.387 1_555 1_555
C17A C16A 1.468 1_555 1_555
C18A C17A 1.381 1_555 1_555
H8A C18A 0.949 1_555 1_555
C19A C18A 1.388 1_555 1_555
H9A C19A 0.949 1_555 1_555
C20A C19A 1.383 1_555 1_555
H10A C20A 0.950 1_555 1_555
C21A C20A 1.381 1_555 1_555
H11A C21A 0.950 1_555 1_555
C22A H12A 0.991 1_555 1_555
H13A C22A 0.991 1_555 1_555
C23A C22A 1.494 1_555 1_555
C24A C23A 1.384 1_555 1_555
H14A C24A 0.950 1_555 1_555
C25A C24A 1.389 1_555 1_555
H15A C25A 0.951 1_555 1_555
C26A C25A 1.388 1_555 1_555
H16A C26A 0.950 1_555 1_555
C27A C26A 1.381 1_555 1_555
C28A C27A 1.473 1_555 1_555
C29A C28A 1.382 1_555 1_555
H17A C29A 0.950 1_555 1_555
C30A C29A 1.383 1_555 1_555
H18A C30A 0.951 1_555 1_555
C31A C30A 1.381 1_555 1_555
H19A C31A 0.951 1_555 1_555
C32A C31A 1.383 1_555 1_555
H20A C32A 0.950 1_555 1_555
N1A C7A 1.447 1_555 1_555
H21A N1A 0.804 1_555 1_555
N2A C12A 1.352 1_555 1_555
N3A C17A 1.369 1_555 1_555
N4A C2A 1.456 1_555 1_555
H22A N4A 0.827 1_555 1_555
N5A C23A 1.348 1_555 1_555
N6A C28A 1.370 1_555 1_555
Fe1A N1A 2.050 1_555 1_555
C87F H72F 0.981 1_555 1_555
H73F C87F 0.980 1_555 1_555
H74F C87F 0.981 1_555 1_555
C88F C87F 1.403 1_555 1_555
H75F C88F 0.991 1_555 1_555
H76F C88F 0.992 1_555 1_555
O1F C88F 1.112 1_555 1_555
C11 N1 1.486 1_555 1_555
C16 N2 1.349 1_555 1_555
C21 N3 1.345 1_555 1_555
C22 N4 1.511 1_555 1_555
C27 N5 1.353 1_555 1_555
C32 N6 1.345 1_555 1_555
N2 Fe1 1.887 1_555 1_555
N3 Fe1 1.966 1_555 1_555
N4 Fe1 2.056 1_555 1_555
N5 Fe1 1.894 1_555 1_555
N6 Fe1 1.971 1_555 1_555
C37 C38 1.383 1_555 1_555
C39 B1 1.646 1_555 1_555
C43 C44 1.391 1_555 1_555
C45 B1 1.659 1_555 1_555
C49 C50 1.390 1_555 1_555
C51 B1 1.648 1_555 1_555
C55 C56 1.391 1_555 1_555
C61 C62 1.391 1_555 1_555
C63 B2 1.646 1_555 1_555
C67 C68 1.385 1_555 1_555
C69 B2 1.652 1_555 1_555
C73 C74 1.401 1_555 1_555
C75 B2 1.653 1_555 1_555
C79 C80 1.401 1_555 1_555
C2A C3A 1.393 1_555 1_555
C7A C8A 1.388 1_555 1_555
C11A N1A 1.486 1_555 1_555
C16A N2A 1.349 1_555 1_555
C21A N3A 1.345 1_555 1_555
C22A N4A 1.511 1_555 1_555
C27A N5A 1.353 1_555 1_555
C32A N6A 1.345 1_555 1_555
N2A Fe1A 1.887 1_555 1_555
N3A Fe1A 1.966 1_555 1_555
N4A Fe1A 2.056 1_555 1_555
N5A Fe1A 1.894 1_555 1_555
N6A Fe1A 1.971 1_555 1_555
#END
