
#######################################################################
#
#                 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_CLONDC11
_audit_creation_date 2002-11-27
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD CLONDC11
_database_code_depnum_ccdc_archive 'CCDC 185575'
_chemical_formula_sum 'C9 H10 Cl3 N3'
_chemical_formula_moiety
;
C9 H10 Cl2 N3 1+,Cl1 1-
;
_journal_coden_Cambridge 1078
_journal_year 2002
_journal_name_full 'CSD Communication(Private Communication) '
loop_
_publ_author_name
"D.Schollmeyer"
"M.Henk"
_chemical_name_systematic
;
2,6-Dichloro-N-(2-imidazolidinylidene)aniline hydrochloride
;
_cell_volume   2251.066
_exptl_crystal_colour 'colorless'
_exptl_crystal_density_diffrn 1.573
_exptl_special_details
;
contribution from Institute of Organic Chemistry, University of Mainz, 
Duesbergweg 10-14 55099 Mainz, Germany
;
_exptl_crystal_description 'block'
_diffrn_ambient_temperature 185
#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 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 17.6562(2)
_cell_length_b 11.9825(1)
_cell_length_c 13.4921(1)
_cell_angle_alpha 90
_cell_angle_beta 127.9439(6)
_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
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Cl1 Cl 0.38326(3) 0.45500(3) 0.29084(3)
Cl2 Cl 0.39041(4) 0.10604(4) 0.41900(5)
Cl3 Cl 0.11059(3) 0.40623(4) 0.27215(4)
C1 C 0.25703(11) 0.26202(13) 0.35473(13)
C2 C 0.35211(12) 0.22828(14) 0.44419(15)
C3 C 0.41635(11) 0.28980(16) 0.55198(15)
H1 H 0.48090 0.26500 0.61110
C4 C 0.38598(11) 0.38766(16) 0.57169(14)
H2 H 0.42990 0.43080 0.64490
C5 C 0.29179(11) 0.42335(15) 0.48525(15)
H3 H 0.26940 0.49240 0.49660
C6 C 0.2284(1) 0.36029(14) 0.37817(13)
N1 N 0.19206(10) 0.19644(12) 0.24580(12)
H4 H 0.17560 0.13290 0.26290
C7 C 0.16222(11) 0.22673(14) 0.13180(14)
N2 N 0.09963(11) 0.16755(14) 0.02931(13)
H5 H 0.0771(7) 0.1112(18) 0.03016(13)
C8 C 0.07568(13) 0.22291(16) -0.08313(15)
H6 H 0.09020 0.17190 -0.12100
H7 H 0.00130 0.24240 -0.14130
C9 C 0.14086(14) 0.32641(17) -0.02870(15)
H8 H 0.10830 0.39310 -0.05390
H9 H 0.17700 0.33330 -0.05340
N3 N 0.18855(11) 0.31854(13) 0.10553(13)
H10 H 0.2290(13) 0.3550(12) 0.1560(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
Cl2 C2 1.732 1_555 1_555
Cl3 C6 1.737 1_555 1_555
C1 C2 1.395 1_555 1_555
C2 C3 1.384 1_555 1_555
C3 H1 0.952 1_555 1_555
C4 C3 1.382 1_555 1_555
H2 C4 0.950 1_555 1_555
C5 C4 1.387 1_555 1_555
H3 C5 0.969 1_555 1_555
C6 C1 1.392 1_555 1_555
N1 C1 1.421 1_555 1_555
H4 N1 0.894 1_555 1_555
C7 N1 1.334 1_555 1_555
N2 C7 1.326 1_555 1_555
H5 N2 0.787 1_555 1_555
C8 N2 1.460 1_555 1_555
H6 C8 0.928 1_555 1_555
H7 C8 1.062 1_555 1_555
C9 C8 1.537 1_555 1_555
H8 C9 0.919 1_555 1_555
H9 C9 0.887 1_555 1_555
N3 C7 1.325 1_555 1_555
H10 N3 0.753 1_555 1_555
C5 C6 1.386 1_555 1_555
C9 N3 1.457 1_555 1_555
#END

data_CSD_CIF_CONQUT
_audit_creation_date 2014-09-11
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD CONQUT
_database_code_depnum_ccdc_archive 'CCDC 983188'
_chemical_formula_sum 'C16 H11 Cl1 F5 N1 O4'
_chemical_formula_moiety
;
C16 H11 F5 N1 O4 1+,Cl1 1-
;
_journal_coden_Cambridge 179
_journal_volume 53
_journal_year 2014
_journal_page_first 11660
_journal_name_full 'Angew.Chem.,Int.Ed. '
loop_
_publ_author_name
"A.Berkessel"
"S.Das"
"D.Pekel"
"J.-M.Neudorfl"
_chemical_name_systematic
;
3,5-bis(methoxycarbonyl)-1-(pentafluorobenzyl)pyridinium chloride
;
_cell_volume   1664.621
_exptl_crystal_colour 'colorless'
_exptl_crystal_density_diffrn 1.643
_exptl_crystal_description 'prism'
_diffrn_ambient_temperature 100
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.0305
_refine_ls_wR_factor_gt 0.0305
_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 10.6000(5)
_cell_length_b 13.0818(6)
_cell_length_c 12.2980(6)
_cell_angle_alpha 90
_cell_angle_beta 102.544(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
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
F1 F 0.91758(8) 0.24249(7) 0.18517(8)
F2 F 0.95438(9) 0.42092(7) 0.30028(9)
F3 F 0.83354(9) 0.45388(7) 0.47082(9)
F4 F 0.66961(8) 0.31226(7) 0.52069(8)
F5 F 0.76384(8) 0.09715(6) 0.24176(7)
O1 O 0.21110(9) 0.10296(7) 0.53155(9)
O2 O 0.04828(10) 0.11414(8) 0.38017(9)
O3 O 0.39718(10) 0.11174(8) 0.01986(8)
O4 O 0.19466(10) 0.17223(7) 0.00578(9)
N1 N 0.48685(11) 0.13308(8) 0.35396(10)
C1 C 0.85822(14) 0.25882(11) 0.26946(12)
C2 C 0.87721(14) 0.34896(11) 0.32825(14)
C3 C 0.81536(15) 0.36542(11) 0.41413(14)
C4 C 0.73336(14) 0.29267(11) 0.43964(13)
C5 C 0.71265(13) 0.20017(10) 0.38317(12)
C6 C 0.77846(13) 0.18576(10) 0.29889(12)
C7 C 0.62504(13) 0.12007(10) 0.41417(12)
H1 H 0.65560 0.05170 0.39690
H2 H 0.63010 0.12320 0.49540
C8 C 0.39440(14) 0.12345(10) 0.41299(12)
H3 H 0.41760 0.11650 0.49170
C9 C 0.26540(13) 0.12365(10) 0.35877(12)
C10 C 0.16159(14) 0.11336(10) 0.42292(12)
C11 C 0.11857(15) 0.10582(12) 0.60306(13)
H4 H 0.06010 0.16410 0.58220
H5 H 0.16480 0.11310 0.68080
H6 H 0.06840 0.04230 0.59430
C12 C 0.23263(14) 0.13317(10) 0.24339(12)
H7 H 0.14450 0.13420 0.20530
C13 C 0.32987(14) 0.14114(10) 0.18472(12)
C14 C 0.29772(15) 0.14522(10) 0.06016(13)
C15 C 0.37477(18) 0.09973(12) -0.10029(13)
H8 H 0.30410 0.05110 -0.12520
H9 H 0.45350 0.07400 -0.12040
H10 H 0.35160 0.16600 -0.13630
C16 C 0.45775(14) 0.14072(10) 0.24223(12)
H11 H 0.52510 0.14590 0.20260
Cl1 Cl 0.54187(3) 0.38572(3) 0.18371(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
F1 C1 1.341 1_555 1_555
F2 C2 1.340 1_555 1_555
F3 C3 1.343 1_555 1_555
F4 C4 1.345 1_555 1_555
F5 C6 1.347 1_555 1_555
O1 C10 1.332 1_555 1_555
O2 C10 1.202 1_555 1_555
O3 C14 1.333 1_555 1_555
O4 C14 1.203 1_555 1_555
N1 C7 1.501 1_555 1_555
C1 C2 1.375 1_555 1_555
C2 C3 1.376 1_555 1_555
C3 C4 1.370 1_555 1_555
C4 C5 1.389 1_555 1_555
C5 C6 1.382 1_555 1_555
C6 C1 1.376 1_555 1_555
C7 C5 1.503 1_555 1_555
H1 C7 0.990 1_555 1_555
H2 C7 0.990 1_555 1_555
C8 N1 1.346 1_555 1_555
H3 C8 0.950 1_555 1_555
C9 C8 1.385 1_555 1_555
C10 C9 1.493 1_555 1_555
C11 O1 1.453 1_555 1_555
H4 C11 0.981 1_555 1_555
H5 C11 0.980 1_555 1_555
H6 C11 0.980 1_555 1_555
C12 C9 1.391 1_555 1_555
H7 C12 0.950 1_555 1_555
C13 C12 1.385 1_555 1_555
C14 C13 1.496 1_555 1_555
C15 O3 1.453 1_555 1_555
H8 C15 0.980 1_555 1_555
H9 C15 0.980 1_555 1_555
H10 C15 0.980 1_555 1_555
C16 N1 1.345 1_555 1_555
H11 C16 0.950 1_555 1_555
C13 C16 1.386 1_555 1_555
#END

data_CSD_CIF_CUHRUS10
_audit_creation_date 1986-02-24
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD CUHRUS10
_chemical_formula_sum 'C16 H14 Cl1 N3 O4'
_chemical_formula_moiety
;
C16 H14 N3 O4 1+,Cl1 1-
;
_journal_coden_Cambridge 4
_journal_volume 107
_journal_year 1985
_journal_page_first 2067
_journal_name_full 'J.Am.Chem.Soc. '
loop_
_publ_author_name
"J.J.Stezowski"
"P.Kollat"
"M.Bogucka-Ledochowska"
"J.P.Glusker"
_chemical_name_systematic
;
9-((3-Carboxypropyl)amino)-1-nitro-9,10-dihydroacridinium chloride
;
_cell_volume   3123.087
_exptl_crystal_colour 'yellow'
_exptl_crystal_density_diffrn 1.48
_exptl_special_details
;
antitumour agent

;
_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 0.06
_refine_ls_wR_factor_gt 0.06
_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 8.1847(7)
_cell_length_b 16.834(2)
_cell_length_c 22.667(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
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 0.9306(1) 0.95507(4) 0.16779(3)
N1 N 0.2623(4) 0.7780(2) 0.4517(1)
O1 O 0.3748(3) 0.7404(1) 0.4300(1)
O2 O 0.2445(4) 0.7873(2) 0.5052(1)
C1 C 0.1467(4) 0.8161(2) 0.4114(1)
C2 C 0.0891(5) 0.8889(2) 0.4285(1)
C3 C 0.0058(5) 0.9360(2) 0.3866(2)
C4 C -0.0056(5) 0.9125(2) 0.3299(2)
C5 C 0.1207(4) 0.7509(2) 0.2319(1)
C6 C 0.1308(5) 0.7387(2) 0.1709(1)
C7 C 0.1939(5) 0.6697(2) 0.1496(1)
C8 C 0.2514(5) 0.6109(2) 0.1880(1)
C9 C 0.2406(4) 0.6214(2) 0.2474(1)
C10 C 0.1727(4) 0.6915(2) 0.2719(1)
C11 C 0.1233(4) 0.7842(1) 0.3541(1)
C12 C 0.0572(4) 0.8383(2) 0.3119(1)
N2 N 0.0512(3) 0.8188(1) 0.2538(1)
C13 C 0.1478(4) 0.7032(2) 0.3340(1)
N3 N 0.1378(4) 0.6392(1) 0.36767(9)
C14 C 0.0847(4) 0.6284(2) 0.4286(1)
C15 C 0.2140(5) 0.5832(2) 0.4628(1)
C16 C 0.1628(4) 0.5530(2) 0.5219(1)
O3 O 0.2177(3) 0.4928(1) 0.5435(1)
O4 O 0.0524(4) 0.5986(1) 0.5486(1)
H1 H 0.119(5) 0.904(2) 0.475(1)
H2 H -0.047(5) 0.984(2) 0.397(1)
H3 H -0.055(4) 0.937(2) 0.303(1)
H4 H 0.090(5) 0.790(2) 0.144(2)
H5 H 0.186(4) 0.653(2) 0.108(1)
H6 H 0.298(4) 0.566(2) 0.176(1)
H7 H 0.281(5) 0.585(2) 0.277(2)
H8 H 0.007(4) 0.850(2) 0.225(1)
H9 H 0.132(4) 0.599(2) 0.350(1)
H10 H -0.020(4) 0.596(2) 0.427(1)
H11 H 0.052(4) 0.680(2) 0.447(1)
H12 H 0.255(5) 0.552(2) 0.442(2)
H13 H 0.341(5) 0.622(2) 0.469(2)
H14 H 0.033(4) 0.583(2) 0.586(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
N1 O1 1.221 1_555 1_555
O2 N1 1.231 1_555 1_555
C1 N1 1.463 1_555 1_555
C2 C1 1.369 1_555 1_555
C3 C2 1.413 1_555 1_555
C4 C3 1.348 1_555 1_555
C5 C6 1.400 1_555 1_555
C6 C7 1.360 1_555 1_555
C7 C8 1.400 1_555 1_555
C8 C9 1.361 1_555 1_555
C9 C10 1.418 1_555 1_555
C10 C5 1.415 1_555 1_555
C11 C1 1.418 1_555 1_555
C12 C4 1.411 1_555 1_555
N2 C5 1.370 1_555 1_555
C13 C10 1.436 1_555 1_555
N3 C13 1.323 1_555 1_555
C14 N3 1.459 1_555 1_555
C15 C14 1.517 1_555 1_555
C16 C15 1.493 1_555 1_555
O3 C16 1.212 1_555 1_555
O4 C16 1.331 1_555 1_555
H1 C2 1.112 1_555 1_555
H2 C3 0.946 1_555 1_555
H3 C4 0.840 1_555 1_555
H4 C6 1.109 1_555 1_555
H5 C7 0.986 1_555 1_555
H6 C8 0.889 1_555 1_555
H7 C9 0.967 1_555 1_555
H8 N2 0.913 1_555 1_555
H9 N3 0.788 1_555 1_555
H10 C14 1.016 1_555 1_555
H11 C14 1.000 1_555 1_555
H12 C15 0.782 1_555 1_555
H13 C15 1.236 1_555 1_555
H14 O4 0.902 1_555 1_555
C11 C12 1.427 1_555 1_555
C11 C13 1.452 1_555 1_555
C12 N2 1.358 1_555 1_555
#END

data_CSD_CIF_DEBSEK
_audit_creation_date 2013-01-14
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD DEBSEK
_database_code_depnum_ccdc_archive 'CCDC 794294'
_chemical_formula_sum 'C28 H30 Cl2 Co1 N4 O7'
_chemical_formula_moiety
;
C28 H24 Co1 N4 O4 2+,3(H2 O1),2(Cl1 1-)
;
_journal_coden_Cambridge 580
_journal_volume 46
_journal_year 2012
_journal_page_first 139
_journal_name_full 'Polyhedron '
loop_
_publ_author_name
"N.J.Williams"
"R.T.Gephart III"
"A.E.Hames"
"J.H.Reibenspies"
"R.C.Luckay"
"A.S.de Sousa"
"R.D.Hancock"
_chemical_name_systematic
;
bis((1,10-Phenanthroline-2,9-diyl)dimethanol)-cobalt(ii) dichloride trihydrate
;
_cell_volume   2830.429
_exptl_crystal_colour 'colorless'
_exptl_crystal_density_diffrn 1.559
_exptl_crystal_description 'needle'
_diffrn_ambient_temperature 110
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.0508
_refine_ls_wR_factor_gt 0.0508
_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 13.7822(16)
_cell_length_b 13.9981(16)
_cell_length_c 15.9266(19)
_cell_angle_alpha 98.613(6)
_cell_angle_beta 110.305(6)
_cell_angle_gamma 93.112(6)
_cell_formula_units_Z 4
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 0.00916(3) 0.87904(3) 0.22176(3)
Co2 Co 0.67952(4) 0.30794(3) 0.19377(3)
Cl1 Cl 0.39213(7) 0.14479(7) 0.01912(6)
Cl2 Cl 0.27237(9) 1.11744(8) 0.36092(7)
Cl3 Cl -0.13980(7) 0.32286(7) -0.05818(6)
Cl4 Cl 0.54182(13) 0.65008(12) 0.38618(9)
O1 O -0.35189(18) 0.86713(18) 0.18086(17)
H1 H -0.38550 0.87170 0.12670
N1 N -0.0725(2) 0.74894(19) 0.12438(17)
C1 C -0.0736(3) 0.6552(2) 0.1343(2)
O2 O 0.14692(18) 0.85076(17) 0.19009(15)
H2 H 0.13770 0.80430 0.14520
N2 N -0.0661(2) 0.93353(19) 0.10715(17)
C2 C -0.1121(3) 0.5790(2) 0.0592(2)
H3 H -0.10860 0.51350 0.06810
O3 O -0.0207(2) 0.54025(18) 0.23690(18)
H4 H 0.00160 0.53440 0.29190
N3 N 0.1205(2) 0.86546(18) 0.34180(17)
C3 C -0.1546(3) 0.5985(3) -0.0265(2)
H5 H -0.18020 0.54680 -0.07740
O4 O 0.04836(19) 1.03803(16) 0.26035(15)
H6 H 0.11570 1.06170 0.28590
N4 N -0.0797(2) 0.87450(17) 0.31110(17)
C4 C -0.1605(2) 0.6952(3) -0.0393(2)
C5 C -0.2072(3) 0.7247(3) -0.1254(2)
H7 H -0.23760 0.67640 -0.17850
C6 C -0.2091(3) 0.8194(3) -0.1329(2)
H8 H -0.24240 0.83640 -0.19090
C7 C -0.1615(3) 0.8946(3) -0.0550(2)
C8 C -0.1567(3) 0.9953(3) -0.0563(2)
H9 H -0.18870 1.01750 -0.11200
C9 C -0.1063(3) 1.0615(3) 0.0221(2)
H10 H -0.10220 1.12920 0.02090
C10 C -0.0609(3) 1.0280(2) 0.1042(2)
C11 C -0.1147(2) 0.8677(2) 0.0296(2)
C12 C -0.1153(2) 0.7681(2) 0.0391(2)
C13 C -0.0341(3) 0.6383(2) 0.2307(2)
H11 H 0.03340 0.67880 0.26440
H12 H -0.08380 0.65930 0.26010
C14 C -0.0047(3) 1.0939(2) 0.1940(2)
H13 H 0.04610 1.14230 0.18740
H14 H -0.05520 1.12950 0.21420
C15 C -0.1808(3) 0.8762(2) 0.2943(2)
C16 C -0.2244(3) 0.8753(2) 0.3620(2)
H15 H -0.29740 0.87470 0.34700
C17 C -0.1604(3) 0.8753(2) 0.4500(2)
H16 H -0.18900 0.87430 0.49630
C18 C -0.0519(3) 0.8768(2) 0.4714(2)
C19 C 0.0221(3) 0.8808(2) 0.5610(2)
H17 H -0.00160 0.88240 0.61040
C20 C 0.1249(3) 0.8823(2) 0.5769(2)
H18 H 0.17240 0.88670 0.63750
C21 C 0.1634(3) 0.8775(2) 0.5038(2)
C22 C 0.2693(3) 0.8769(2) 0.5133(2)
H19 H 0.32130 0.88220 0.57200
C23 C 0.2969(3) 0.8688(3) 0.4383(2)
H20 H 0.36790 0.86780 0.44440
C24 C 0.2192(3) 0.8620(2) 0.3520(2)
C25 C 0.0922(3) 0.8729(2) 0.4160(2)
C26 C -0.0167(3) 0.8746(2) 0.3987(2)
C27 C 0.2413(3) 0.8501(3) 0.2646(2)
H21 H 0.29290 0.90390 0.26790
H22 H 0.27060 0.78800 0.25570
C28 C -0.2450(3) 0.8828(3) 0.1980(2)
H23 H -0.22820 0.94800 0.18610
H24 H -0.22680 0.83390 0.15580
N5 N 0.6759(2) 0.4491(2) 0.1488(2)
C29 C 0.6902(3) 0.5392(3) 0.1958(3)
N6 N 0.6479(2) 0.2683(2) 0.05766(18)
C30 C 0.6722(3) 0.6205(3) 0.1522(3)
H25 H 0.68230 0.68390 0.18720
N7 N 0.8427(2) 0.33277(19) 0.28216(19)
C31 C 0.6405(3) 0.6082(3) 0.0598(3)
H26 H 0.62830 0.66290 0.03040
N8 N 0.6708(2) 0.32158(19) 0.32047(18)
C32 C 0.6257(3) 0.5142(3) 0.0079(3)
O5 O 0.7510(3) 0.6469(2) 0.3431(2)
H27 H 0.77120 0.64880 0.39960
C33 C 0.5931(3) 0.4921(4) -0.0895(3)
H28 H 0.58040 0.54400 -0.12270
O6 O 0.6912(2) 0.15174(16) 0.17265(16)
H29 H 0.65620 0.11940 0.20850
C34 C 0.5800(3) 0.4002(4) -0.1355(3)
H30 H 0.55890 0.38880 -0.19990
O7 O 0.9974(2) 0.3227(2) 0.1432(2)
H31 H 0.98390 0.31470 0.08680
C35 C 0.5977(3) 0.3197(3) -0.0880(2)
O8 O 0.51351(19) 0.29705(18) 0.17195(17)
H32 H 0.47070 0.25500 0.12660
C36 C 0.5870(3) 0.2207(4) -0.1288(2)
H33 H 0.56570 0.20360 -0.19310
C37 C 0.6067(3) 0.1503(3) -0.0777(3)
H34 H 0.60030 0.08420 -0.10570
C38 C 0.6369(3) 0.1760(3) 0.0179(2)
C39 C 0.6296(3) 0.3394(3) 0.0073(2)
C40 C 0.6434(3) 0.4368(3) 0.0560(2)
C41 C 0.7273(4) 0.5490(3) 0.2979(3)
H35 H 0.67260 0.51680 0.31470
H36 H 0.79020 0.51500 0.31880
C42 C 0.6559(3) 0.1040(3) 0.0803(3)
H37 H 0.59070 0.06110 0.06620
H38 H 0.70880 0.06300 0.07080
C43 C 0.9267(3) 0.3347(2) 0.2615(2)
C44 C 1.0274(3) 0.3488(3) 0.3279(3)
H39 H 1.08660 0.34810 0.31040
C45 C 1.0397(3) 0.3635(3) 0.4187(3)
H40 H 1.10750 0.37300 0.46410
C46 C 0.9515(3) 0.3645(2) 0.4436(2)
C47 C 0.9528(3) 0.3818(3) 0.5355(2)
H41 H 1.01790 0.39450 0.58470
C48 C 0.8639(3) 0.3805(3) 0.5536(2)
H42 H 0.86790 0.39330 0.61510
C49 C 0.7640(3) 0.3602(2) 0.4823(2)
C50 C 0.6687(3) 0.3553(3) 0.4944(3)
H43 H 0.66720 0.36750 0.55420
C51 C 0.5776(3) 0.3331(3) 0.4218(3)
H44 H 0.51280 0.32960 0.43050
C52 C 0.5809(3) 0.3153(3) 0.3332(3)
C53 C 0.7614(3) 0.3426(2) 0.3921(2)
C54 C 0.8550(3) 0.3470(2) 0.3725(2)
C55 C 0.9054(3) 0.3209(3) 0.1603(3)
H45 H 0.86250 0.25780 0.12980
H46 H 0.86570 0.37320 0.13470
C56 C 0.4857(3) 0.2906(3) 0.2486(3)
H47 H 0.45380 0.22390 0.24330
H48 H 0.43400 0.33620 0.25150
O9 O 0.1799(3) 0.5802(2) 0.2336(2)
H49 H 0.18530 0.59580 0.18580
H50 H 0.22220 0.53830 0.25850
O10 O 1.3038(3) 0.3551(3) 0.4129(2)
H51 H 1.28290 0.29730 0.38610
H52 H 1.34740 0.35360 0.46970
O11 O 0.6052(2) 0.0439(2) 0.25160(19)
H53 H 0.56040 0.03750 0.27670
H54 H 0.59840 -0.01610 0.22860
O12 O 0.5342(3) 0.9693(4) 0.6611(3)
H55 H 0.57860 0.93440 0.64830
H56 H 0.52270 1.01190 0.63010
O13 O -0.4444(3) 0.8818(3) 0.4365(3)
H57 H -0.48260 0.87310 0.37850
H58 H -0.38410 0.89010 0.49370
O14 O 0.3517(3) 0.4810(3) 0.3063(2)
H59 H 0.41630 0.52080 0.33820
H60 H 0.33360 0.44490 0.34020
loop_
_geom_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 2.170 1_555 1_555
Co2 N5 2.198 1_555 1_555
O1 H1 0.840 1_555 1_555
N1 C1 1.345 1_555 1_555
C1 C2 1.402 1_555 1_555
O2 Co1 2.169 1_555 1_555
H2 O2 0.860 1_555 1_555
N2 Co1 2.044 1_555 1_555
C2 H3 0.950 1_555 1_555
O3 H4 0.840 1_555 1_555
N3 Co1 2.037 1_555 1_555
C3 C2 1.362 1_555 1_555
H5 C3 0.951 1_555 1_555
O4 Co1 2.203 1_555 1_555
H6 O4 0.895 1_555 1_555
N4 Co1 2.181 1_555 1_555
C4 C3 1.401 1_555 1_555
C5 C4 1.432 1_555 1_555
H7 C5 0.949 1_555 1_555
C6 C5 1.350 1_555 1_555
H8 C6 0.951 1_555 1_555
C7 C6 1.431 1_555 1_555
C8 C7 1.411 1_555 1_555
H9 C8 0.951 1_555 1_555
C9 C8 1.372 1_555 1_555
H10 C9 0.950 1_555 1_555
C10 N2 1.329 1_555 1_555
C11 N2 1.357 1_555 1_555
C12 N1 1.355 1_555 1_555
C13 C1 1.501 1_555 1_555
H11 C13 0.990 1_555 1_555
H12 C13 0.989 1_555 1_555
C14 O4 1.427 1_555 1_555
H13 C14 0.991 1_555 1_555
H14 C14 0.991 1_555 1_555
C15 N4 1.327 1_555 1_555
C16 C15 1.406 1_555 1_555
H15 C16 0.949 1_555 1_555
C17 C16 1.373 1_555 1_555
H16 C17 0.951 1_555 1_555
C18 C17 1.412 1_555 1_555
C19 C18 1.428 1_555 1_555
H17 C19 0.949 1_555 1_555
C20 C19 1.348 1_555 1_555
H18 C20 0.950 1_555 1_555
C21 C20 1.432 1_555 1_555
C22 C21 1.415 1_555 1_555
H19 C22 0.950 1_555 1_555
C23 C22 1.365 1_555 1_555
H20 C23 0.950 1_555 1_555
C24 N3 1.317 1_555 1_555
C25 N3 1.359 1_555 1_555
C26 N4 1.363 1_555 1_555
C27 O2 1.426 1_555 1_555
H21 C27 0.990 1_555 1_555
H22 C27 0.990 1_555 1_555
C28 O1 1.400 1_555 1_555
H23 C28 0.991 1_555 1_555
H24 C28 0.990 1_555 1_555
N5 C29 1.333 1_555 1_555
C29 C30 1.409 1_555 1_555
N6 Co2 2.038 1_555 1_555
C30 H25 0.950 1_555 1_555
N7 Co2 2.175 1_555 1_555
C31 C30 1.362 1_555 1_555
H26 C31 0.949 1_555 1_555
N8 Co2 2.044 1_555 1_555
C32 C31 1.409 1_555 1_555
O5 H27 0.840 1_555 1_555
C33 C32 1.436 1_555 1_555
H28 C33 0.950 1_555 1_555
O6 Co2 2.185 1_555 1_555
H29 O6 1.004 1_555 1_555
C34 C33 1.351 1_555 1_555
H30 C34 0.949 1_555 1_555
O7 H31 0.840 1_555 1_555
C35 C34 1.435 1_555 1_555
O8 Co2 2.185 1_555 1_555
H32 O8 0.869 1_555 1_555
C36 C35 1.416 1_555 1_555
H33 C36 0.950 1_555 1_555
C37 C36 1.350 1_555 1_555
H34 C37 0.950 1_555 1_555
C38 N6 1.327 1_555 1_555
C39 N6 1.350 1_555 1_555
C40 N5 1.368 1_555 1_555
C41 C29 1.508 1_555 1_555
H35 C41 0.991 1_555 1_555
H36 C41 0.990 1_555 1_555
C42 O6 1.421 1_555 1_555
H37 C42 0.990 1_555 1_555
H38 C42 0.990 1_555 1_555
C43 N7 1.309 1_555 1_555
C44 C43 1.404 1_555 1_555
H39 C44 0.949 1_555 1_555
C45 C44 1.378 1_555 1_555
H40 C45 0.950 1_555 1_555
C46 C45 1.404 1_555 1_555
C47 C46 1.441 1_555 1_555
H41 C47 0.951 1_555 1_555
C48 C47 1.352 1_555 1_555
H42 C48 0.950 1_555 1_555
C49 C48 1.429 1_555 1_555
C50 C49 1.392 1_555 1_555
H43 C50 0.950 1_555 1_555
C51 C50 1.361 1_555 1_555
H44 C51 0.950 1_555 1_555
C52 N8 1.324 1_555 1_555
C53 N8 1.348 1_555 1_555
C54 N7 1.371 1_555 1_555
C55 O7 1.386 1_555 1_555
H45 C55 0.991 1_555 1_555
H46 C55 0.990 1_555 1_555
C56 O8 1.414 1_555 1_555
H47 C56 0.989 1_555 1_555
H48 C56 0.990 1_555 1_555
O9 H49 0.849 1_555 1_555
H50 O9 0.887 1_555 1_555
O10 H51 0.840 1_555 1_555
H52 O10 0.900 1_555 1_555
O11 H53 0.852 1_555 1_555
H54 O11 0.851 1_555 1_555
O12 H55 0.862 1_555 1_555
H56 O12 0.818 1_555 1_555
O13 H57 0.876 1_555 1_555
H58 O13 0.983 1_555 1_555
O14 H59 0.953 1_555 1_555
H60 O14 0.878 1_555 1_555
O3 C13 1.408 1_555 1_555
C4 C12 1.414 1_555 1_555
C7 C11 1.396 1_555 1_555
C9 C10 1.403 1_555 1_555
C10 C14 1.502 1_555 1_555
C11 C12 1.425 1_555 1_555
C15 C28 1.501 1_555 1_555
C18 C26 1.399 1_555 1_555
C21 C25 1.392 1_555 1_555
C23 C24 1.405 1_555 1_555
C24 C27 1.513 1_555 1_555
C25 C26 1.431 1_555 1_555
C32 C40 1.403 1_555 1_555
O5 C41 1.413 1_555 1_555
C35 C39 1.404 1_555 1_555
C37 C38 1.414 1_555 1_555
C38 C42 1.490 1_555 1_555
C39 C40 1.432 1_555 1_555
C43 C55 1.514 1_555 1_555
C46 C54 1.396 1_555 1_555
C49 C53 1.408 1_555 1_555
C51 C52 1.413 1_555 1_555
C52 C56 1.497 1_555 1_555
C53 C54 1.429 1_555 1_555
#END

data_CSD_CIF_DIJWOK
_audit_creation_date 2013-11-07
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD DIJWOK
_database_code_depnum_ccdc_archive 'CCDC 964444'
_chemical_formula_sum 'C30 H20 Cl4 F10 N4'
_chemical_formula_moiety
;
C9 H14 N1 1+,C20 H5 F10 N3,Cl1 1-,C1 H1 Cl3
;
_journal_coden_Cambridge 1220
_journal_volume 19
_journal_year 2013
_journal_page_first 16988
_journal_name_full 'Chem.-Eur.J. '
loop_
_publ_author_name
"A.Bretschneider"
"D.M.Andrada"
"S.Dechert"
"S.Meyer"
"R.A.Mata"
"F.Meyer"
_chemical_name_systematic
;
N,N,N-Trimethylanilinium 
N,N'-1H-isoindole-1,3(2H)-diylidenebis(pentafluoroaniline) chloride 
chloroform solvate
;
_cell_volume   1589.302
_exptl_crystal_colour 'colorless'
_exptl_crystal_density_diffrn 1.605
_exptl_crystal_description 'block'
_diffrn_ambient_temperature 133
#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 11.6754(7)
_cell_length_b 12.2562(7)
_cell_length_c 13.2335(7)
_cell_angle_alpha 70.479(4)
_cell_angle_beta 70.714(4)
_cell_angle_gamma 66.083(4)
_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
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N1 N 0.21405(13) 0.81004(12) 0.82121(11)
N2 N 0.11780(14) 1.00134(13) 0.70204(12)
N3 N 0.31972(15) 0.67277(13) 0.96706(12)
F1 F 0.56679(11) 0.57351(10) 0.84622(9)
F2 F 0.64476(14) 0.36183(10) 0.78754(10)
F3 F 0.47851(18) 0.23847(10) 0.83658(11)
F4 F 0.22786(18) 0.33689(15) 0.93980(14)
F5 F 0.14817(13) 0.55320(15) 0.99687(12)
F6 F 0.30644(11) 1.01800(11) 0.51353(9)
F7 F 0.33720(11) 0.92272(11) 0.34511(9)
F8 F 0.18190(11) 0.80086(10) 0.36005(8)
F9 F -0.00242(11) 0.7692(1) 0.54723(9)
F10 F -0.02994(11) 0.85889(11) 0.71722(9)
C1 C 0.25384(15) 0.77709(15) 0.91813(13)
C2 C 0.20910(15) 0.89097(15) 0.95684(14)
C3 C 0.22172(16) 0.90927(17) 1.04971(15)
H1 H 0.26310 0.84290 1.10220
C4 C 0.17115(16) 1.02915(18) 1.06294(16)
H2 H 0.17880 1.04520 1.12540
C5 C 0.10988(17) 1.12552(17) 0.98658(16)
H3 H 0.07580 1.20630 0.99800
C6 C 0.09729(17) 1.10621(16) 0.89346(15)
H4 H 0.05540 1.17210 0.84100
C7 C 0.14851(15) 0.98664(15) 0.88049(13)
C8 C 0.15525(15) 0.93638(14) 0.79061(13)
C9 C 0.35571(18) 0.56767(15) 0.92642(13)
C10 C 0.48115(18) 0.51550(15) 0.87306(14)
C11 C 0.5226(2) 0.40602(16) 0.84284(14)
C12 C 0.4388(3) 0.34520(17) 0.86642(16)
C13 C 0.3132(3) 0.3939(2) 0.91802(18)
C14 C 0.2713(2) 0.5052(2) 0.94750(16)
C15 C 0.13591(16) 0.94337(14) 0.61947(13)
C16 C 0.22770(16) 0.95838(15) 0.52250(14)
C17 C 0.24418(17) 0.91082(15) 0.43593(13)
C18 C 0.16588(17) 0.84762(15) 0.44394(13)
C19 C 0.07333(16) 0.83164(15) 0.53862(14)
C20 C 0.05960(16) 0.87816(15) 0.62492(13)
H5 H 0.244(3) 0.764(3) 0.776(3)
N4 N 0.69173(14) 0.62097(13) 0.46074(12)
C21 C 0.6525(2) 0.7106(2) 0.53013(19)
H6 H 0.71280 0.68190 0.57770
H7 H 0.56560 0.71740 0.57560
H8 H 0.65350 0.79110 0.48240
C22 C 0.68307(19) 0.50073(17) 0.53767(15)
H9 H 0.74720 0.46790 0.58230
H10 H 0.69960 0.44230 0.49480
H11 H 0.59680 0.51370 0.58600
C23 C 0.59532(18) 0.66786(17) 0.39037(15)
H12 H 0.50830 0.68350 0.43730
H13 H 0.61230 0.60640 0.35050
H14 H 0.60270 0.74420 0.33750
C24 C 0.82502(17) 0.60207(15) 0.38985(14)
C25 C 0.9020(2) 0.66169(18) 0.39209(16)
H15 H 0.87110 0.71690 0.43870
C26 C 1.0249(2) 0.63984(19) 0.32535(18)
H16 H 1.07850 0.68050 0.32640
C27 C 1.0705(2) 0.5599(2) 0.25758(18)
H17 H 1.15520 0.54490 0.21270
C28 C 0.99200(19) 0.50154(19) 0.25532(18)
H18 H 1.02290 0.44720 0.20790
C29 C 0.86912(18) 0.52154(16) 0.32132(15)
H19 H 0.81560 0.48100 0.31990
Cl1 Cl 0.34703(4) 0.64021(4) 0.65076(3)
C30 C 0.55477(18) 0.84009(17) 0.82103(16)
H20 H 0.51950 0.77470 0.87350
Cl2 Cl 0.47580(4) 0.90673(5) 0.71177(4)
Cl3 Cl 0.52717(6) 0.94953(5) 0.89164(4)
Cl4 Cl 0.72068(5) 0.77160(5) 0.77148(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 C1 1.385 1_555 1_555
N2 C8 1.277 1_555 1_555
N3 C1 1.274 1_555 1_555
F1 C10 1.343 1_555 1_555
F2 C11 1.346 1_555 1_555
F3 C12 1.347 1_555 1_555
F4 C13 1.343 1_555 1_555
F5 C14 1.338 1_555 1_555
F6 C16 1.345 1_555 1_555
F7 C17 1.340 1_555 1_555
F8 C18 1.341 1_555 1_555
F9 C19 1.343 1_555 1_555
F10 C20 1.343 1_555 1_555
C1 C2 1.481 1_555 1_555
C2 C3 1.383 1_555 1_555
C3 H1 0.950 1_555 1_555
C4 C3 1.392 1_555 1_555
H2 C4 0.950 1_555 1_555
C5 C4 1.387 1_555 1_555
H3 C5 0.950 1_555 1_555
C6 C5 1.392 1_555 1_555
H4 C6 0.950 1_555 1_555
C7 C2 1.380 1_555 1_555
C8 N1 1.391 1_555 1_555
C9 N3 1.414 1_555 1_555
C10 C9 1.383 1_555 1_555
C11 C10 1.378 1_555 1_555
C12 C11 1.358 1_555 1_555
C13 C12 1.369 1_555 1_555
C14 C9 1.387 1_555 1_555
C15 N2 1.410 1_555 1_555
C16 C15 1.387 1_555 1_555
C17 C16 1.378 1_555 1_555
C18 C17 1.379 1_555 1_555
C19 C18 1.374 1_555 1_555
C20 C15 1.391 1_555 1_555
H5 N1 0.852 1_555 1_555
N4 C21 1.499 1_555 1_555
C21 H6 0.980 1_555 1_555
H7 C21 0.980 1_555 1_555
H8 C21 0.980 1_555 1_555
C22 N4 1.506 1_555 1_555
H9 C22 0.980 1_555 1_555
H10 C22 0.979 1_555 1_555
H11 C22 0.981 1_555 1_555
C23 N4 1.508 1_555 1_555
H12 C23 0.980 1_555 1_555
H13 C23 0.980 1_555 1_555
H14 C23 0.980 1_555 1_555
C24 N4 1.498 1_555 1_555
C25 C24 1.381 1_555 1_555
H15 C25 0.950 1_555 1_555
C26 C25 1.386 1_555 1_555
H16 C26 0.950 1_555 1_555
C27 C26 1.377 1_555 1_555
H17 C27 0.950 1_555 1_555
C28 C27 1.384 1_555 1_555
H18 C28 0.950 1_555 1_555
C29 C24 1.393 1_555 1_555
H19 C29 0.950 1_555 1_555
C30 H20 1.000 1_555 1_555
Cl2 C30 1.757 1_555 1_555
Cl3 C30 1.751 1_555 1_555
Cl4 C30 1.760 1_555 1_555
C6 C7 1.387 1_555 1_555
C7 C8 1.479 1_555 1_555
C13 C14 1.393 1_555 1_555
C19 C20 1.377 1_555 1_555
C28 C29 1.383 1_555 1_555
#END

data_CSD_CIF_DURDAV
_audit_creation_date 1987-06-12
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD DURDAV
_chemical_formula_sum 'C24 H20 Cl1 P1'
_chemical_formula_moiety
;
C24 H20 P1 1+,Cl1 1-
;
_journal_coeditor_code "IUCr A26050"
_journal_coden_Cambridge 591
_journal_volume 42
_journal_year 1986
_journal_page_first 1271
_journal_name_full 'Acta Crystallogr.,Sect.C:Cryst.Struct.Commun. '
loop_
_publ_author_name
"J.F.Richardson"
"J.M.Ball"
"P.M.Boorman"
_chemical_name_systematic
;
Tetraphenylphosphonium chloride
;
_cell_volume   1964.707
_exptl_crystal_colour 'colorless'
_exptl_crystal_density_diffrn 1.27
_exptl_special_details
;
alpha monoclinic polymorph

;
_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 9.3069(7)
_cell_length_b 9.6235(5)
_cell_length_c 22.225(2)
_cell_angle_alpha 90
_cell_angle_beta 99.248(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
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 0.89803(7) 0.49106(7) 0.36903(3)
P1 P 0.64550(6) 0.05672(6) 0.37158(2)
C1 C 0.7474(2) -0.0531(2) 0.4273(1)
C2 C 0.8343(3) -0.1567(2) 0.4091(1)
C3 C 0.8997(3) -0.2530(3) 0.4505(1)
C4 C 0.8809(3) -0.2456(3) 0.5106(1)
C5 C 0.7971(3) -0.1424(3) 0.5295(1)
C6 C 0.7300(3) -0.0459(3) 0.4887(1)
C7 C 0.4735(2) -0.0250(2) 0.3458(1)
C8 C 0.3874(3) 0.0132(3) 0.2913(1)
C9 C 0.2536(3) -0.0490(3) 0.2741(1)
C10 C 0.2038(3) -0.1462(3) 0.3102(2)
C11 C 0.2870(3) -0.1853(3) 0.3642(1)
C12 C 0.4224(3) -0.1255(3) 0.3822(1)
C13 C 0.6174(2) 0.2219(2) 0.4044(1)
C14 C 0.7288(3) 0.2821(3) 0.4461(1)
C15 C 0.7151(3) 0.4157(3) 0.4664(1)
C16 C 0.5915(3) 0.4908(3) 0.4460(1)
C17 C 0.4784(3) 0.4318(3) 0.4064(1)
C18 C 0.4910(2) 0.2981(2) 0.3856(1)
C19 C 0.7464(2) 0.0825(2) 0.3103(1)
C20 C 0.8689(3) 0.1679(2) 0.3206(1)
C21 C 0.9533(3) 0.1866(3) 0.2758(1)
C22 C 0.9154(3) 0.1225(3) 0.2205(1)
C23 C 0.7950(3) 0.0397(3) 0.2096(1)
C24 C 0.7107(3) 0.0177(3) 0.2545(1)
H1 H 0.84930 -0.16120 0.36790
H2 H 0.95810 -0.32480 0.43770
H3 H 0.92640 -0.31250 0.53900
H4 H 0.78530 -0.13770 0.57100
H5 H 0.67240 0.02570 0.50210
H6 H 0.42070 0.08200 0.26590
H7 H 0.19470 -0.02380 0.23690
H8 H 0.11110 -0.18790 0.29830
H9 H 0.25220 -0.25350 0.38960
H10 H 0.48110 -0.15320 0.41950
H11 H 0.81440 0.23040 0.46070
H12 H 0.79130 0.45620 0.49460
H13 H 0.58370 0.58410 0.45910
H14 H 0.39190 0.48350 0.39320
H15 H 0.41320 0.25770 0.35840
H16 H 0.89460 0.21340 0.35890
H17 H 1.03770 0.24330 0.28310
H18 H 0.97370 0.13580 0.18950
H19 H 0.76870 -0.00280 0.17070
H20 H 0.62840 -0.04200 0.24700
loop_
_geom_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 1.781 1_555 1_555
C1 C2 1.385 1_555 1_555
C2 C3 1.377 1_555 1_555
C3 C4 1.377 1_555 1_555
C4 C5 1.370 1_555 1_555
C5 C6 1.376 1_555 1_555
C6 C1 1.402 1_555 1_555
C7 P1 1.793 1_555 1_555
C8 C7 1.390 1_555 1_555
C9 C8 1.379 1_555 1_555
C10 C9 1.361 1_555 1_555
C11 C10 1.372 1_555 1_555
C12 C7 1.393 1_555 1_555
C13 P1 1.786 1_555 1_555
C14 C13 1.400 1_555 1_555
C15 C14 1.375 1_555 1_555
C16 C15 1.372 1_555 1_555
C17 C16 1.381 1_555 1_555
C18 C13 1.392 1_555 1_555
C19 P1 1.791 1_555 1_555
C20 C19 1.394 1_555 1_555
C21 C20 1.376 1_555 1_555
C22 C21 1.370 1_555 1_555
C23 C22 1.365 1_555 1_555
C24 C19 1.380 1_555 1_555
H1 C2 0.949 1_555 1_555
H2 C3 0.951 1_555 1_555
H3 C4 0.952 1_555 1_555
H4 C5 0.947 1_555 1_555
H5 C6 0.950 1_555 1_555
H6 C8 0.954 1_555 1_555
H7 C9 0.947 1_555 1_555
H8 C10 0.950 1_555 1_555
H9 C11 0.956 1_555 1_555
H10 C12 0.955 1_555 1_555
H11 C14 0.951 1_555 1_555
H12 C15 0.951 1_555 1_555
H13 C16 0.950 1_555 1_555
H14 C17 0.952 1_555 1_555
H15 C18 0.949 1_555 1_555
H16 C20 0.953 1_555 1_555
H17 C21 0.949 1_555 1_555
H18 C22 0.952 1_555 1_555
H19 C23 0.952 1_555 1_555
H20 C24 0.951 1_555 1_555
C11 C12 1.385 1_555 1_555
C17 C18 1.379 1_555 1_555
C23 C24 1.381 1_555 1_555
#END

data_CSD_CIF_EAPTZC
_audit_creation_date 1971-12-31
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD EAPTZC
_database_code_depnum_ccdc_archive 'CCDC 1148063'
_chemical_formula_sum 'C17 H21 Cl1 N2 S1'
_chemical_formula_moiety
;
C17 H21 N2 S1 1+,Cl1 1-
;
_journal_coden_Cambridge 97
_journal_volume 267
_journal_year 1968
_journal_page_first 1399
_journal_name_full 'C.R.Acad.Sci.,Ser.C (Chim) '
loop_
_publ_author_name
"C.Escobar"
"P.Marsau"
"J.Clastre"
_chemical_name_systematic
;
N,N-Dimethyl-1-(10H-phenothiazin-10-yl)propan-2-aminium chloride
;
_chemical_name_common
;
Promethazine hydrochloride; DrugBank: DB01069
;
_cell_volume   1705.041
_exptl_special_details
;
antihistamine drug

;
_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 0.115
_refine_ls_wR_factor_gt 0.115
_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 15.56(6)
_cell_length_b 8.35(1)
_cell_length_c 15.56(6)
_cell_angle_alpha 90
_cell_angle_beta 122.50(25)
_cell_angle_gamma 90
_cell_formula_units_Z 4
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
Cl 0.99
N 0.68
S 0.99
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Cl1 Cl 0.47500 0.20800 0.38100
C1 C 0.27300 -0.09600 0.26700
C2 C 0.22200 -0.47300 0.34100
C3 C 0.25500 -0.63200 0.35100
C4 C 0.35200 -0.66800 0.36900
C5 C 0.41400 -0.54600 0.37500
C6 C 0.38200 -0.38700 0.36700
C7 C 0.17200 -0.13900 0.34700
C8 C 0.21500 -0.16100 0.46300
C9 C 0.16600 -0.08900 0.58900
C10 C 0.04700 -0.24300 0.42000
C11 C 0.19800 -0.00100 0.18900
C12 C 0.30800 -0.03800 0.53200
C13 C 0.21700 0.08400 0.12300
C14 C 0.31200 0.07300 0.13800
C15 C 0.38900 -0.01900 0.21500
C16 C 0.36900 -0.10400 0.28100
C17 C 0.28400 -0.35000 0.34700
N1 N 0.13300 -0.10500 0.47700
N2 N 0.25800 -0.18500 0.33600
S1 S 0.46300 -0.22600 0.38000
loop_
_geom_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 C11 1.394 1_555 1_555
C2 C3 1.402 1_555 1_555
C3 C4 1.412 1_555 1_555
C4 C5 1.371 1_555 1_555
C5 C6 1.400 1_555 1_555
C6 C17 1.417 1_555 1_555
C7 C8 1.563 1_555 1_555
C8 C12 1.622 1_555 1_555
C9 N1 1.535 1_555 1_555
C10 N1 1.622 1_555 1_555
C11 C13 1.404 1_555 1_555
C13 C14 1.370 1_555 1_555
C14 C15 1.385 1_555 1_555
C15 C16 1.414 1_555 1_555
C16 C1 1.391 1_555 1_555
C17 C2 1.377 1_555 1_555
N1 C8 1.481 1_555 1_555
N2 C1 1.424 1_555 1_555
S1 C6 1.778 1_555 1_555
C7 N2 1.488 1_555 1_555
C16 S1 1.769 1_555 1_555
C17 N2 1.420 1_555 1_555
#END

data_CSD_CIF_EBALID
_audit_creation_date 2004-11-16
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD EBALID
_database_code_depnum_ccdc_archive 'CCDC 205634'
_chemical_formula_sum 'C47 H42 Cl2 N8 O4 Ru1'
_chemical_formula_moiety
;
C44 H28 N8 Ru1 2+,2(Cl1 1-),3(C1 H4 O1),H2 O1
;
_journal_coden_Cambridge 9
_journal_volume 43
_journal_year 2004
_journal_page_first 3792
_journal_name_full 'Inorg.Chem. '
loop_
_publ_author_name
"S.D.Bergman"
"D.Reshef"
"L.Frish"
"Y.Cohen"
"I.Goldberg"
"M.Kol"
_chemical_name_systematic
;
bis(2,2'-Bipyridine)-(isoeilatin)-ruthenium(ii) dichloride methanol solvate 
monohydrate
;
_cell_volume   4111.281
_exptl_crystal_colour 'dark green'
_exptl_crystal_density_diffrn 1.543
_exptl_crystal_description 'prisms'
_diffrn_ambient_temperature 110
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.0622
_refine_ls_wR_factor_gt 0.0622
_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 18.9150(12)
_cell_length_b 14.6850(16)
_cell_length_c 16.1380(19)
_cell_angle_alpha 90
_cell_angle_beta 113.485(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
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 0.23247(2) 0.43645(2) 0.37852(2)
N1 N 0.1330(2) 0.3740(2) 0.3684(2)
C1 C 0.1197(3) 0.2828(3) 0.3717(3)
H1 H 0.15540 0.24120 0.36480
C2 C 0.0581(3) 0.2484(3) 0.3843(3)
H2 H 0.05220 0.18440 0.38740
C3 C 0.0026(3) 0.3083(3) 0.3929(3)
C4 C -0.0628(3) 0.2808(3) 0.4124(3)
C5 C -0.0786(3) 0.1893(3) 0.4262(3)
H3 H -0.04620 0.14190 0.42140
C6 C -0.1403(3) 0.1688(3) 0.4464(3)
H4 H -0.15010 0.10730 0.45660
C7 C -0.1896(3) 0.2383(3) 0.4523(3)
H5 H -0.23270 0.22320 0.46570
C8 C -0.1755(3) 0.3275(3) 0.4387(3)
H6 H -0.20890 0.37390 0.44290
C9 C -0.1117(3) 0.3507(3) 0.4187(3)
N2 N -0.1009(2) 0.4422(2) 0.4078(2)
C10 C -0.0418(3) 0.4668(3) 0.3900(3)
C11 C -0.0300(2) 0.5649(3) 0.3770(3)
N3 N -0.0818(2) 0.6244(2) 0.3807(3)
C12 C -0.0697(3) 0.7131(3) 0.3680(3)
H7 H -0.10710 0.75570 0.36930
C13 C -0.0078(3) 0.7468(3) 0.3534(3)
H8 H -0.00230 0.81030 0.34640
C14 C 0.0469(3) 0.6848(3) 0.3493(3)
C15 C 0.1142(3) 0.7093(3) 0.3323(3)
C16 C 0.1302(3) 0.8003(3) 0.3169(3)
H9 H 0.09770 0.84810 0.32060
C17 C 0.1923(3) 0.8197(3) 0.2969(3)
H10 H 0.20320 0.88120 0.28810
C18 C 0.2398(3) 0.7506(3) 0.2893(3)
H11 H 0.28120 0.76470 0.27230
C19 C 0.2266(3) 0.6621(3) 0.3065(3)
H12 H 0.25950 0.61520 0.30210
C20 C 0.1651(3) 0.6400(3) 0.3305(3)
N4 N 0.1561(2) 0.5487(2) 0.3510(2)
C21 C 0.0913(2) 0.5279(3) 0.3607(3)
C22 C 0.0785(2) 0.4323(3) 0.3715(3)
C23 C 0.0132(2) 0.4021(3) 0.3840(3)
C24 C 0.0354(3) 0.5919(3) 0.3618(3)
N5 N 0.2128(2) 0.4057(3) 0.2470(3)
C25 C 0.1605(3) 0.4451(3) 0.1723(3)
H13 H 0.12610 0.48890 0.17880
C26 C 0.1553(3) 0.4240(3) 0.0864(3)
H14 H 0.11750 0.45230 0.03480
C27 C 0.2060(3) 0.3610(3) 0.0768(3)
H15 H 0.20540 0.34810 0.01880
C28 C 0.2576(3) 0.3168(3) 0.1527(3)
H16 H 0.29180 0.27220 0.14710
C29 C 0.2588(3) 0.3383(3) 0.2365(3)
C30 C 0.3057(3) 0.2907(3) 0.3204(3)
C31 C 0.3532(3) 0.2174(3) 0.3243(3)
H17 H 0.36020 0.19890 0.27170
C32 C 0.3901(3) 0.1714(4) 0.4045(4)
H18 H 0.42290 0.12130 0.40790
C33 C 0.3785(3) 0.1999(3) 0.4803(4)
H19 H 0.40230 0.16870 0.53610
C34 C 0.3317(3) 0.2746(3) 0.4729(3)
H20 H 0.32440 0.29450 0.52490
N6 N 0.2964(2) 0.3199(3) 0.3954(3)
N7 N 0.3371(2) 0.5041(2) 0.4097(3)
C35 C 0.3734(3) 0.5171(3) 0.3543(3)
H21 H 0.35380 0.48810 0.29690
C36 C 0.4381(3) 0.5710(3) 0.3772(4)
H22 H 0.46160 0.58000 0.33570
C37 C 0.4682(3) 0.6117(4) 0.4613(4)
H23 H 0.51150 0.65120 0.47760
C38 C 0.4346(3) 0.5941(3) 0.5210(4)
H24 H 0.45590 0.61940 0.58010
C39 C 0.3696(3) 0.5393(3) 0.4951(3)
C40 C 0.3323(3) 0.5119(3) 0.5553(3)
C41 C 0.3625(3) 0.5316(4) 0.6471(3)
H25 H 0.40830 0.56660 0.67320
C42 C 0.3255(3) 0.4997(4) 0.7006(3)
H26 H 0.34580 0.51190 0.76360
C43 C 0.2590(3) 0.4502(3) 0.6604(3)
H27 H 0.23230 0.42800 0.69520
C44 C 0.2312(3) 0.4332(3) 0.5688(3)
H28 H 0.18500 0.39910 0.54170
N8 N 0.2665(2) 0.4625(2) 0.5160(2)
O1 O 0.1940(3) 0.0785(3) 0.3660(3)
H29 H 0.13830 0.06400 0.34250
C45 C 0.2531(5) 0.0146(6) 0.4288(7)
H30 H 0.28410 0.04660 0.48490
H31 H 0.28670 -0.00730 0.40000
H32 H 0.22710 -0.03730 0.44270
O2 O 0.5394(3) 0.0543(3) 0.5795(3)
H33 H 0.57280 -0.00850 0.59900
C46 C 0.5748(7) 0.1366(8) 0.5852(10)
H34 H 0.57010 0.17270 0.63380
H35 H 0.55040 0.16910 0.52770
H36 H 0.62950 0.12690 0.59820
O3 O 0.5358(3) 0.1117(5) 0.3342(4)
H37 H 0.50220 0.14830 0.30120
C47 C 0.6088(8) 0.1556(9) 0.3699(9)
H38 H 0.60560 0.21340 0.33820
H39 H 0.64730 0.11630 0.36160
H40 H 0.62370 0.16740 0.43450
O4 O 0.4350(3) 0.1972(3) 0.1774(3)
H41 H 0.47810 0.19270 0.22870
H42 H 0.44240 0.26810 0.18090
Cl1 Cl 0.03461(7) 0.00337(8) 0.35565(8)
Cl2 Cl 0.44538(9) 0.41125(12) 0.20387(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
Ru1 N1 2.040 1_555 1_555
N1 C1 1.368 1_555 1_555
C1 H1 0.949 1_555 1_555
C2 C1 1.358 1_555 1_555
H2 C2 0.950 1_555 1_555
C3 C2 1.418 1_555 1_555
C4 C3 1.450 1_555 1_555
C5 C4 1.413 1_555 1_555
H3 C5 0.951 1_555 1_555
C6 C5 1.365 1_555 1_555
H4 C6 0.949 1_555 1_555
C7 C6 1.411 1_555 1_555
H5 C7 0.949 1_555 1_555
C8 C7 1.372 1_555 1_555
H6 C8 0.950 1_555 1_555
C9 C4 1.412 1_555 1_555
N2 C9 1.381 1_555 1_555
C10 N2 1.311 1_555 1_555
C11 C10 1.485 1_555 1_555
N3 C11 1.332 1_555 1_555
C12 N3 1.352 1_555 1_555
H7 C12 0.951 1_555 1_555
C13 C12 1.375 1_555 1_555
H8 C13 0.950 1_555 1_555
C14 C13 1.399 1_555 1_555
C15 C14 1.450 1_555 1_555
C16 C15 1.414 1_555 1_555
H9 C16 0.950 1_555 1_555
C17 C16 1.366 1_555 1_555
H10 C17 0.950 1_555 1_555
C18 C17 1.393 1_555 1_555
H11 C18 0.950 1_555 1_555
C19 C18 1.372 1_555 1_555
H12 C19 0.950 1_555 1_555
C20 C15 1.409 1_555 1_555
N4 Ru1 2.119 1_555 1_555
C21 N4 1.332 1_555 1_555
C22 N1 1.356 1_555 1_555
C23 C3 1.408 1_555 1_555
C24 C11 1.410 1_555 1_555
N5 Ru1 2.054 1_555 1_555
C25 N5 1.348 1_555 1_555
H13 C25 0.950 1_555 1_555
C26 C25 1.385 1_555 1_555
H14 C26 0.950 1_555 1_555
C27 C26 1.385 1_555 1_555
H15 C27 0.951 1_555 1_555
C28 C27 1.386 1_555 1_555
H16 C28 0.950 1_555 1_555
C29 N5 1.372 1_555 1_555
C30 C29 1.467 1_555 1_555
C31 C30 1.387 1_555 1_555
H17 C31 0.949 1_555 1_555
C32 C31 1.378 1_555 1_555
H18 C32 0.950 1_555 1_555
C33 C32 1.391 1_555 1_555
H19 C33 0.949 1_555 1_555
C34 C33 1.385 1_555 1_555
H20 C34 0.949 1_555 1_555
N6 Ru1 2.050 1_555 1_555
N7 Ru1 2.089 1_555 1_555
C35 N7 1.340 1_555 1_555
H21 C35 0.950 1_555 1_555
C36 C35 1.379 1_555 1_555
H22 C36 0.949 1_555 1_555
C37 C36 1.381 1_555 1_555
H23 C37 0.951 1_555 1_555
C38 C37 1.374 1_555 1_555
H24 C38 0.951 1_555 1_555
C39 N7 1.367 1_555 1_555
C40 C39 1.466 1_555 1_555
C41 C40 1.389 1_555 1_555
H25 C41 0.949 1_555 1_555
C42 C41 1.391 1_555 1_555
H26 C42 0.950 1_555 1_555
C43 C42 1.372 1_555 1_555
H27 C43 0.950 1_555 1_555
C44 C43 1.380 1_555 1_555
H28 C44 0.949 1_555 1_555
N8 Ru1 2.084 1_555 1_555
O1 H29 0.990 1_555 1_555
C45 O1 1.501 1_555 1_555
H30 C45 0.980 1_555 1_555
H31 C45 0.979 1_555 1_555
H32 C45 0.980 1_555 1_555
O2 H33 1.091 1_555 1_555
C46 O2 1.367 1_555 1_555
H34 C46 0.980 1_555 1_555
H35 C46 0.980 1_555 1_555
H36 C46 0.981 1_555 1_555
O3 H37 0.841 1_555 1_555
C47 O3 1.421 1_555 1_555
H38 C47 0.980 1_555 1_555
H39 C47 0.979 1_555 1_555
H40 C47 0.981 1_555 1_555
O4 H41 0.904 1_555 1_555
H42 O4 1.049 1_555 1_555
C8 C9 1.410 1_555 1_555
C10 C23 1.440 1_555 1_555
C14 C24 1.409 1_555 1_555
C19 C20 1.403 1_555 1_555
C20 N4 1.407 1_555 1_555
C21 C22 1.447 1_555 1_555
C21 C24 1.420 1_555 1_555
C22 C23 1.401 1_555 1_555
C28 C29 1.380 1_555 1_555
C30 N6 1.360 1_555 1_555
C34 N6 1.337 1_555 1_555
C38 C39 1.387 1_555 1_555
C40 N8 1.360 1_555 1_555
C44 N8 1.346 1_555 1_555
#END

data_CSD_CIF_EPEQUM
_audit_creation_date 2011-06-24
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD EPEQUM
_database_code_depnum_ccdc_archive 'CCDC 804542'
_chemical_formula_sum 'C39 H41 Cl1 F15 K1 N4 O10'
_chemical_formula_moiety
;
(C39 H39 F15 K1 N4 O9 1+)n,n(Cl1 1-),n(H2 O1)
;
_journal_coden_Cambridge 182
_journal_volume 47
_journal_year 2011
_journal_page_first 4721
_journal_name_full 'Chem.Commun. '
loop_
_publ_author_name
"I.Ravikumar"
"S.Saha"
"R.Ghosh"
_chemical_name_systematic
;
catena-((μ₂-(nitrilotriethane-2,1-diyl)tris(2,3,4,5,6-pentafluorobenzamide)
)-(18-crown-6)-potassium chloride monohydrate)
;
_cell_volume   4827.714
_exptl_crystal_colour 'colorless'
_exptl_crystal_density_diffrn 1.491
_exptl_crystal_description 'plates'
_diffrn_ambient_temperature 296
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.0738
_refine_ls_wR_factor_gt 0.0738
_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 10.676(10)
_cell_length_b 24.66(2)
_cell_length_c 18.522(18)
_cell_angle_alpha 90
_cell_angle_beta 98.094(11)
_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
F 0.64
K 2.03
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 0.4003(10) 0.2655(4) 0.3914(6)
H1 H 0.38810 0.23310 0.41940
H2 H 0.31810 0.27670 0.36690
C2 C 0.4534(10) 0.3097(5) 0.4429(6)
H3 H 0.46450 0.34240 0.41540
H4 H 0.39410 0.31760 0.47660
C3 C 0.5998(12) 0.2894(4) 0.5584(7)
C4 C 0.7352(12) 0.2733(6) 0.5873(5)
C5 C 0.8234(15) 0.3114(5) 0.6044(5)
C6 C 0.9491(14) 0.2968(6) 0.6291(6)
C7 C 0.9813(13) 0.2440(7) 0.6375(5)
C8 C 0.8905(16) 0.2047(5) 0.6203(6)
C9 C 0.7702(13) 0.2203(6) 0.5950(6)
C10 C 0.4729(9) 0.2933(4) 0.2779(6)
H5 H 0.45400 0.32820 0.29790
H6 H 0.40380 0.28390 0.24010
C11 C 0.5952(10) 0.2975(4) 0.2444(6)
H7 H 0.61570 0.26220 0.22630
H8 H 0.58240 0.32230 0.20340
C12 C 0.7204(11) 0.3696(6) 0.3113(6)
C13 C 0.8354(12) 0.3827(4) 0.3654(7)
C14 C 0.8267(13) 0.4134(4) 0.4297(7)
C15 C 0.9372(16) 0.4274(4) 0.4747(6)
C16 C 1.0539(13) 0.4109(5) 0.4624(8)
C17 C 1.0623(14) 0.3799(5) 0.3995(8)
C18 C 0.9533(15) 0.3666(4) 0.3544(7)
C19 C 0.4553(9) 0.1983(4) 0.3057(6)
H9 H 0.49040 0.19540 0.26030
H10 H 0.36420 0.19420 0.29440
C20 C 0.5062(9) 0.1527(4) 0.3551(6)
H11 H 0.47740 0.15700 0.40210
H12 H 0.47350 0.11850 0.33440
C21 C 0.7093(11) 0.1058(6) 0.3530(5)
C22 C 0.8522(11) 0.1132(5) 0.3630(6)
C23 C 0.9137(14) 0.1505(5) 0.3227(6)
C24 C 1.0417(14) 0.1583(5) 0.3342(6)
C25 C 1.1158(12) 0.1275(5) 0.3849(7)
C26 C 1.0612(12) 0.0890(5) 0.4259(6)
C27 C 0.9312(13) 0.0834(4) 0.4129(6)
C28 C 0.8304(10) 0.5219(5) 0.2463(7)
H13 H 0.91160 0.53310 0.23350
H14 H 0.84320 0.48960 0.27620
C29 C 0.7768(11) 0.5664(5) 0.2884(7)
H15 H 0.84060 0.57920 0.32720
H16 H 0.75060 0.59670 0.25640
C30 C 0.6113(12) 0.5852(5) 0.3591(6)
H17 H 0.56990 0.61270 0.32660
H18 H 0.67370 0.60280 0.39460
C31 C 0.5151(13) 0.5555(5) 0.3972(6)
H19 H 0.55620 0.52640 0.42690
H20 H 0.47800 0.58030 0.42890
C32 C 0.3213(13) 0.5061(5) 0.3739(7)
H21 H 0.28950 0.52860 0.41030
H22 H 0.35390 0.47270 0.39700
C33 C 0.2174(12) 0.4939(5) 0.3132(7)
H23 H 0.14330 0.48100 0.33290
H24 H 0.19440 0.52650 0.28510
C34 C 0.1703(10) 0.4412(5) 0.2046(7)
H25 H 0.15080 0.47390 0.17630
H26 H 0.09260 0.42800 0.22010
C35 C 0.2223(12) 0.3990(5) 0.1584(7)
H27 H 0.24890 0.36740 0.18770
H28 H 0.15750 0.38790 0.11920
C36 C 0.3823(12) 0.3839(5) 0.0827(7)
H29 H 0.31740 0.37010 0.04520
H30 H 0.41950 0.35340 0.11120
C37 C 0.4817(12) 0.4130(5) 0.0485(6)
H31 H 0.51650 0.38910 0.01470
H32 H 0.44520 0.44430 0.02170
C38 C 0.6899(12) 0.4525(5) 0.0793(6)
H33 H 0.66660 0.48510 0.05140
H34 H 0.72350 0.42660 0.04750
C39 C 0.7874(10) 0.4653(5) 0.1422(6)
H35 H 0.80140 0.43400 0.17400
H36 H 0.86660 0.47430 0.12510
N1 N 0.4828(7) 0.2521(3) 0.3359(4)
N2 N 0.5769(8) 0.2935(3) 0.4846(5)
H37 H 0.63800 0.28620 0.46040
N3 N 0.7011(8) 0.3166(4) 0.2966(4)
H38 H 0.75280 0.29320 0.31860
N4 N 0.6465(8) 0.1513(4) 0.3652(4)
H39 H 0.68830 0.18010 0.37920
O1 O 0.5193(8) 0.2989(3) 0.5983(4)
O2 O 0.6515(7) 0.4056(3) 0.2847(4)
O3 O 0.6632(7) 0.0614(3) 0.3359(4)
O4 O 0.6712(7) 0.5454(3) 0.3183(4)
O5 O 0.4187(7) 0.5338(3) 0.3440(4)
O6 O 0.2607(7) 0.4530(3) 0.2671(4)
O7 O 0.3279(7) 0.4214(3) 0.1288(4)
O8 O 0.5802(8) 0.4300(3) 0.1056(4)
O9 O 0.7458(7) 0.5104(3) 0.1818(4)
O10 O 0.8684(11) 0.7171(7) 0.0051(7)
F1 F 0.7962(6) 0.3650(3) 0.5969(3)
F2 F 1.0390(7) 0.3361(3) 0.6437(4)
F3 F 1.1030(7) 0.2296(3) 0.6624(4)
F4 F 0.9231(6) 0.1515(3) 0.6274(3)
F5 F 0.6812(6) 0.1807(2) 0.5760(3)
F6 F 0.7131(6) 0.4287(2) 0.4435(3)
F7 F 0.9227(6) 0.4580(3) 0.5357(4)
F8 F 1.1571(7) 0.4269(2) 0.5084(3)
F9 F 1.1810(7) 0.3654(2) 0.3887(3)
F10 F 0.9743(5) 0.3366(2) 0.2946(4)
F11 F 0.8425(6) 0.1820(2) 0.2724(3)
F12 F 1.0976(6) 0.1961(3) 0.2962(3)
F13 F 1.2433(6) 0.1341(2) 0.3970(3)
F14 F 1.1357(6) 0.0595(2) 0.4772(3)
F15 F 0.8804(5) 0.0457(2) 0.4552(3)
Cl1 Cl 0.8459(2) 0.24812(10) 0.42956(13)
K1 K 0.4978(2) 0.48328(9) 0.22313(12)
O3A O 0.3368(7) 0.5614(3) 0.1641(4)
K1A K 0.5022(2) -0.01672(9) 0.27687(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
C1 H1 0.971 1_555 1_555
H2 C1 0.970 1_555 1_555
C2 C1 1.506 1_555 1_555
H3 C2 0.970 1_555 1_555
H4 C2 0.969 1_555 1_555
C3 C4 1.522 1_555 1_555
C4 C5 1.336 1_555 1_555
C5 C6 1.402 1_555 1_555
C6 C7 1.350 1_555 1_555
C7 C8 1.376 1_555 1_555
C8 C9 1.359 1_555 1_555
C9 C4 1.361 1_555 1_555
C10 H5 0.969 1_555 1_555
H6 C10 0.971 1_555 1_555
C11 C10 1.526 1_555 1_555
H7 C11 0.969 1_555 1_555
H8 C11 0.970 1_555 1_555
C12 C13 1.506 1_555 1_555
C13 C14 1.425 1_555 1_555
C14 C15 1.389 1_555 1_555
C15 C16 1.360 1_555 1_555
C16 C17 1.407 1_555 1_555
C17 C18 1.373 1_555 1_555
C18 C13 1.362 1_555 1_555
C19 H9 0.970 1_555 1_555
H10 C19 0.971 1_555 1_555
C20 C19 1.502 1_555 1_555
H11 C20 0.969 1_555 1_555
H12 C20 0.971 1_555 1_555
C21 C22 1.522 1_555 1_555
C22 C23 1.404 1_555 1_555
C23 C24 1.367 1_555 1_555
C24 C25 1.369 1_555 1_555
C25 C26 1.394 1_555 1_555
C26 C27 1.382 1_555 1_555
C27 C22 1.373 1_555 1_555
C28 H13 0.970 1_555 1_555
H14 C28 0.969 1_555 1_555
C29 C28 1.505 1_555 1_555
H15 C29 0.971 1_555 1_555
H16 C29 0.970 1_555 1_555
C30 H17 0.971 1_555 1_555
H18 C30 0.970 1_555 1_555
C31 C30 1.514 1_555 1_555
H19 C31 0.971 1_555 1_555
H20 C31 0.970 1_555 1_555
C32 H21 0.971 1_555 1_555
H22 C32 0.970 1_555 1_555
C33 C32 1.495 1_555 1_555
H23 C33 0.970 1_555 1_555
H24 C33 0.970 1_555 1_555
C34 H25 0.968 1_555 1_555
H26 C34 0.971 1_555 1_555
C35 C34 1.502 1_555 1_555
H27 C35 0.969 1_555 1_555
H28 C35 0.969 1_555 1_555
C36 H29 0.971 1_555 1_555
H30 C36 0.971 1_555 1_555
C37 C36 1.494 1_555 1_555
H31 C37 0.971 1_555 1_555
H32 C37 0.969 1_555 1_555
C38 H33 0.969 1_555 1_555
H34 C38 0.971 1_555 1_555
C39 C38 1.483 1_555 1_555
H35 C39 0.970 1_555 1_555
H36 C39 0.969 1_555 1_555
N1 C1 1.482 1_555 1_555
N2 C2 1.486 1_555 1_555
H37 N2 0.861 1_555 1_555
N3 C11 1.458 1_555 1_555
H38 N3 0.860 1_555 1_555
N4 C20 1.484 1_555 1_555
H39 N4 0.859 1_555 1_555
O1 C3 1.232 1_555 1_555
O2 C12 1.212 1_555 1_555
O3 C21 1.224 1_555 1_555
O4 C29 1.422 1_555 1_555
O5 C31 1.425 1_555 1_555
O6 C33 1.439 1_555 1_555
O7 C35 1.432 1_555 1_555
O8 C37 1.445 1_555 1_555
O9 C28 1.421 1_555 1_555
F1 C5 1.356 1_555 1_555
F2 C6 1.364 1_555 1_555
F3 C7 1.363 1_555 1_555
F4 C8 1.359 1_555 1_555
F5 C9 1.373 1_555 1_555
F6 C14 1.329 1_555 1_555
F7 C15 1.385 1_555 1_555
F8 C16 1.353 1_555 1_555
F9 C17 1.358 1_555 1_555
F10 C18 1.376 1_555 1_555
F11 C23 1.360 1_555 1_555
F12 C24 1.356 1_555 1_555
F13 C25 1.358 1_555 1_555
F14 C26 1.361 1_555 1_555
F15 C27 1.375 1_555 1_555
K1 O2 2.671 1_555 1_555
O3A K1 2.708 1_555 1_555
K1A O3 2.708 1_555 1_555
C3 N2 1.358 1_555 1_555
C10 N1 1.472 1_555 1_555
C12 N3 1.345 1_555 1_555
C19 N1 1.454 1_555 1_555
C21 N4 1.342 1_555 1_555
C30 O4 1.442 1_555 1_555
C32 O5 1.420 1_555 1_555
C34 O6 1.429 1_555 1_555
C36 O7 1.436 1_555 1_555
C38 O8 1.441 1_555 1_555
C39 O9 1.437 1_555 1_555
O4 K1 2.822 1_555 1_555
O5 K1 2.795 1_555 1_555
O6 K1 2.865 1_555 1_555
O7 K1 2.789 1_555 1_555
O8 K1 2.789 1_555 1_555
O9 K1 2.935 1_555 1_555
#END

data_CSD_CIF_GOFJIW
_audit_creation_date 2014-07-08
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD GOFJIW
_database_code_depnum_ccdc_archive 'CCDC 1008801'
_chemical_formula_sum 'C52.5 H39.5 Cl6.5 N12 O2 Os2'
_chemical_formula_moiety
;
C51 H38 N12 O2 Os2 2+,2(Cl1 1-),1.5(C1 H1 Cl3)
;
_journal_coden_Cambridge 1078
_journal_year 2014
_journal_name_full 'CSD Communication(Private Communication) '
loop_
_publ_author_name
"A.Das"
"H.Agarwala"
"T.Kundu"
"P.Ghosh"
"S.Mondal"
"S.M.Mobin"
"G.K.Lahiri"
_chemical_name_systematic
;
(μ₂-4-(1H-benzimidazol-2-yl)imidazolato-5-carboxylato)-tetrakis(2,2'-bipyri
dine)-di-osmium dichloride chloroform solvate
;
_cell_volume   6736.788
_exptl_crystal_density_diffrn 1.459
_exptl_special_details
;
contribution from Department of Chemistry, Indian Institute of Technology 
Bombay, Powai, Mumbai-400076, India
We calculate 26.34% void space in the structure
;
_diffrn_ambient_temperature 100
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.2315
_refine_ls_wR_factor_gt 0.2315
_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 18.032(12)
_cell_length_b 19.264(13)
_cell_length_c 23.843(15)
_cell_angle_alpha 99.267(5)
_cell_angle_beta 104.862(3)
_cell_angle_gamma 117.198(7)
_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
Os 1.44
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Os1 Os -1.47641(10) -0.12783(8) 0.71772(7)
Os2 Os -1.12648(10) -0.13408(8) 0.82609(6)
O1 O -1.0613(13) -0.0034(14) 0.8563(10)
O2 O -1.0758(18) 0.1073(10) 0.8579(9)
N1 N -1.394(3) 0.0014(16) 0.7554(11)
N2 N -1.2540(16) 0.1142(14) 0.8171(10)
H1 H -1.19600 0.14620 0.83900
N3 N -1.5330(16) -0.2553(9) 0.6857(10)
C1 C -1.5723(18) -0.3039(12) 0.6245(9)
H2 H -1.57570 -0.27940 0.59310
C2 C -1.6066(18) -0.3883(12) 0.6092(8)
H3 H -1.63350 -0.42150 0.56740
C3 C -1.6016(17) -0.4240(9) 0.6552(11)
H4 H -1.62510 -0.48170 0.64470
C4 C -1.5623(18) -0.3754(12) 0.7164(9)
H5 H -1.55890 -0.39990 0.74780
C5 C -1.5280(17) -0.2910(12) 0.7317(8)
N4 N -1.4754(18) -0.1518(12) 0.7995(9)
C6 C -1.4899(19) -0.2301(11) 0.7955(9)
C7 C -1.4797(19) -0.2533(11) 0.8479(11)
H6 H -1.48960 -0.30680 0.84510
C8 C -1.4550(19) -0.1983(14) 0.9042(9)
H7 H -1.44810 -0.21420 0.94000
C9 C -1.441(2) -0.1200(13) 0.9082(8)
H8 H -1.42360 -0.08240 0.94680
C10 C -1.4507(19) -0.0968(10) 0.8558(10)
H9 H -1.44080 -0.04330 0.85860
N5 N -1.5992(12) -0.1378(13) 0.6892(11)
C11 C -1.6547(16) -0.1565(14) 0.7225(9)
H10 H -1.63440 -0.16130 0.76170
C12 C -1.7399(15) -0.1681(16) 0.6983(12)
H11 H -1.77790 -0.18090 0.72110
C13 C -1.7696(12) -0.1610(17) 0.6409(12)
H12 H -1.82780 -0.16890 0.62440
C14 C -1.7141(16) -0.1423(17) 0.6076(10)
H13 H -1.73440 -0.13750 0.56830
C15 C -1.6289(16) -0.1307(16) 0.6317(11)
N6 N -1.4839(16) -0.1054(14) 0.6363(8)
C16 C -1.5668(15) -0.1177(16) 0.6026(11)
C17 C -1.5846(14) -0.1135(16) 0.5433(10)
H14 H -1.64120 -0.12190 0.52030
C18 C -1.5196(17) -0.0970(16) 0.5178(8)
H15 H -1.53180 -0.09420 0.47730
C19 C -1.4368(15) -0.0847(16) 0.5515(10)
H16 H -1.39240 -0.07350 0.53410
C20 C -1.4190(13) -0.0889(15) 0.6107(9)
H17 H -1.36230 -0.08050 0.63380
C21 C -1.4038(18) 0.0660(11) 0.7734(12)
C22 C -1.4781(15) 0.0747(12) 0.7626(12)
H18 H -1.53690 0.02770 0.74090
C23 C -1.4662(16) 0.1521(15) 0.7835(13)
H19 H -1.51700 0.15810 0.77610
C24 C -1.3800(19) 0.2208(11) 0.8152(12)
H20 H -1.37190 0.27370 0.82940
C25 C -1.3057(15) 0.2121(12) 0.8260(11)
H21 H -1.24690 0.25900 0.84760
C26 C -1.3176(16) 0.1346(15) 0.8051(13)
C27 C -1.303(3) 0.031(2) 0.7865(15)
N7 N -1.3515(13) -0.1096(14) 0.7439(9)
N8 N -1.2217(13) -0.1074(15) 0.7817(9)
C28 C -1.2764(14) -0.0289(18) 0.7768(10)
C29 C -1.1972(12) -0.0298(16) 0.7995(9)
C30 C -1.314(2) -0.161(2) 0.7477(11)
H22 H -1.34510 -0.21890 0.73050
C31 C -1.1071(14) 0.0318(10) 0.8431(12)
N9 N -1.1574(17) -0.1236(16) 0.9048(8)
C32 C -1.2188(17) -0.1017(18) 0.9116(9)
H23 H -1.25950 -0.10220 0.87680
C33 C -1.2208(18) -0.0788(19) 0.9693(11)
H24 H -1.26280 -0.06390 0.97400
C34 C -1.161(2) -0.078(2) 1.0202(8)
H25 H -1.16270 -0.06240 1.05960
C35 C -1.0999(19) -0.100(2) 1.0134(8)
H26 H -1.05920 -0.09930 1.04820
C36 C -1.0979(17) -0.1227(18) 0.9557(10)
N10 N -1.0317(16) -0.1458(17) 0.8851(9)
C37 C -1.0293(17) -0.1354(18) 0.9447(10)
C38 C -0.9658(19) -0.1408(19) 0.9883(8)
H27 H -0.96410 -0.13370 1.02910
C39 C -0.9049(18) -0.1566(19) 0.9722(10)
H28 H -0.86150 -0.16030 1.00200
C40 C -0.9073(17) -0.1670(19) 0.9126(11)
H29 H -0.86560 -0.17770 0.90160
C41 C -0.9708(18) -0.1616(18) 0.8690(8)
H30 H -0.97250 -0.16870 0.82830
N11 N -1.2043(13) -0.2603(9) 0.7834(10)
C42 C -1.2691(16) -0.3141(13) 0.8018(10)
H31 H -1.27250 -0.29520 0.83980
C43 C -1.3289(15) -0.3957(12) 0.7644(12)
H32 H -1.37320 -0.43250 0.77700
C44 C -1.3239(17) -0.4234(10) 0.7087(11)
H33 H -1.36480 -0.47920 0.68320
C45 C -1.259(2) -0.3696(14) 0.6904(10)
H34 H -1.25570 -0.38860 0.65230
C46 C -1.1993(15) -0.2880(13) 0.7277(11)
N12 N -1.0892(17) -0.1451(13) 0.7526(9)
C47 C -1.1326(16) -0.2240(11) 0.7111(12)
C48 C -1.109(2) -0.2369(11) 0.6612(11)
H35 H -1.13840 -0.29080 0.63280
C49 C -1.041(2) -0.1708(14) 0.6526(10)
H36 H -1.02510 -0.17960 0.61850
C50 C -0.9980(17) -0.0919(12) 0.6941(11)
H37 H -0.95210 -0.04670 0.68820
C51 C -1.0219(17) -0.079(1) 0.7441(10)
H38 H -0.99230 -0.02510 0.77240
Os3 Os -1.83497(10) 0.38363(8) 0.72138(7)
Os4 Os -2.06847(10) 0.48331(8) 0.82483(6)
O3 O -2.1111(18) 0.3748(15) 0.8519(11)
O4 O -2.0845(17) 0.2727(13) 0.8598(10)
N13 N -1.872(3) 0.2882(19) 0.7616(14)
N14 N -1.9540(18) 0.2262(15) 0.8163(11)
H39 H -1.99100 0.21270 0.83590
C52 C -1.8540(18) 0.2339(14) 0.7756(13)
C53 C -1.7886(18) 0.2196(14) 0.7662(12)
H40 H -1.75500 0.24770 0.74390
C54 C -1.7723(16) 0.1641(14) 0.7895(14)
H41 H -1.72760 0.15430 0.78310
C55 C -1.8215(18) 0.1229(14) 0.8221(13)
H42 H -1.81040 0.08490 0.83800
C56 C -1.8870(18) 0.1372(14) 0.8315(13)
H43 H -1.92060 0.10900 0.85380
C57 C -1.9032(17) 0.1927(15) 0.8082(14)
C58 C -1.937(2) 0.280(2) 0.7898(17)
N15 N -1.9310(19) 0.3913(17) 0.7471(13)
N16 N -2.0280(19) 0.4137(17) 0.7775(12)
C59 C -1.971(2) 0.4358(18) 0.7469(14)
H44 H -1.96100 0.47730 0.72790
N17 N -1.8105(17) 0.4842(11) 0.6922(10)
C60 C -1.8367(17) 0.4821(11) 0.6315(9)
H45 H -1.86550 0.43150 0.59930
C61 C -1.8209(19) 0.5540(14) 0.6181(8)
H46 H -1.83880 0.55260 0.57660
C62 C -1.7788(18) 0.6280(11) 0.6653(11)
H47 H -1.76800 0.67720 0.65610
C63 C -1.7525(17) 0.6301(11) 0.726(1)
H48 H -1.72380 0.68070 0.75830
C64 C -1.7684(18) 0.5582(14) 0.7395(8)
N18 N -1.7497(14) 0.4775(11) 0.8016(8)
C65 C -1.7375(14) 0.5539(14) 0.8007(9)
C66 C -1.6865(17) 0.6211(11) 0.8543(12)
H49 H -1.67820 0.67330 0.85370
C67 C -1.6477(16) 0.6119(12) 0.9088(9)
H50 H -1.61280 0.65780 0.94550
C68 C -1.6599(17) 0.5355(15) 0.9097(8)
H51 H -1.63330 0.52920 0.94700
C69 C -1.7109(17) 0.4683(11) 0.8561(11)
H52 H -1.71920 0.41600 0.85670
N19 N -1.7402(13) 0.3734(13) 0.6938(11)
C70 C -1.6487(15) 0.4207(12) 0.7297(9)
H53 H -1.62810 0.45860 0.76900
C71 C -1.5876(11) 0.4124(14) 0.7081(11)
H54 H -1.52510 0.44470 0.73270
C72 C -1.6178(14) 0.3569(15) 0.6506(11)
H55 H -1.57600 0.35130 0.63590
C73 C -1.7092(16) 0.3097(14) 0.6147(9)
H56 H -1.72980 0.27180 0.57540
C74 C -1.7704(11) 0.3179(14) 0.6363(10)
N20 N -1.9139(17) 0.2945(13) 0.6396(8)
C75 C -1.8688(13) 0.2753(12) 0.6065(9)
C76 C -1.9168(17) 0.2184(14) 0.5477(10)
H57 H -1.88600 0.20530 0.52500
C77 C -2.0098(17) 0.1808(13) 0.5220(9)
H58 H -2.04260 0.14200 0.48170
C78 C -2.0548(13) 0.2001(17) 0.5551(13)
H59 H -2.11840 0.17440 0.53750
C79 C -2.0069(18) 0.2569(19) 0.6139(12)
H60 H -2.03770 0.27000 0.63660
N21 N -2.1032(19) 0.5488(13) 0.8790(11)
C80 C -2.1821(17) 0.5503(16) 0.8643(10)
H61 H -2.22620 0.52200 0.82370
C81 C -2.1965(17) 0.5931(18) 0.9088(14)
H62 H -2.25040 0.59420 0.89870
C82 C -2.132(2) 0.6345(16) 0.9681(12)
H63 H -2.14180 0.66380 0.99850
C83 C -2.0531(18) 0.6330(17) 0.9828(9)
H64 H -2.00900 0.66130 1.02330
C84 C -2.0387(16) 0.5902(16) 0.9383(12)
N22 N -1.9463(17) 0.5456(18) 0.9030(8)
C85 C -1.9532(18) 0.585(2) 0.9537(11)
C86 C -1.892(2) 0.608(2) 1.0123(9)
H65 H -1.89670 0.63490 1.04700
C87 C -1.8239(18) 0.591(2) 1.0201(8)
H66 H -1.78200 0.60580 1.06010
C88 C -1.8169(18) 0.551(2) 0.9693(11)
H67 H -1.77030 0.53900 0.97460
C89 C -1.8781(19) 0.5283(19) 0.9108(9)
H68 H -1.87340 0.50120 0.87610
N23 N -2.0322(16) 0.5721(12) 0.7849(10)
C90 C -1.9488(15) 0.6449(13) 0.8075(9)
H69 H -1.90780 0.66100 0.84800
C91 C -1.9253(14) 0.6941(12) 0.7709(12)
H70 H -1.86830 0.74380 0.78630
C92 C -1.9852(18) 0.6705(14) 0.7116(12)
H71 H -1.96920 0.70410 0.68650
C93 C -2.0686(17) 0.5977(15) 0.689(1)
H72 H -2.10960 0.58160 0.64850
C94 C -2.0921(14) 0.5485(12) 0.7257(12)
N24 N -2.190(1) 0.4234(14) 0.7486(8)
C95 C -2.1841(12) 0.4683(13) 0.7080(13)
C96 C -2.2564(19) 0.4378(17) 0.6532(11)
H73 H -2.25240 0.46840 0.62540
C97 C -2.3345(14) 0.3625(16) 0.6389(8)
H74 H -2.38390 0.34170 0.60140
C98 C -2.3404(10) 0.3177(12) 0.6795(11)
H75 H -2.39380 0.26620 0.66970
C99 C -2.2682(14) 0.3481(14) 0.7343(9)
H76 H -2.27220 0.31750 0.76210
C100 C -2.074(2) 0.333(2) 0.8419(12)
C101 C -1.978(2) 0.331(2) 0.7735(15)
C102 C -2.023(2) 0.3552(19) 0.7959(15)
Cl1 Cl -1.6922(9) 0.8081(8) 0.8553(5)
C103 C -1.548(3) 0.601(2) 1.1538(19)
Cl2 Cl -1.4410(9) 0.6923(10) 1.1753(6)
Cl3 Cl -1.6222(10) 0.5913(11) 1.0795(7)
Cl4 Cl -1.5941(9) 0.6044(8) 1.2073(7)
C104 C -1.712(2) -0.028(2) 0.8488(10)
Cl5 Cl -1.6304(13) 0.0397(10) 0.8281(8)
Cl6 Cl -1.8180(8) -0.0720(7) 0.7978(5)
Cl7 Cl -1.7035(10) 0.0244(10) 0.9219(5)
Cl8 Cl -2.6467(9) -0.1183(7) 0.3452(5)
Cl9 Cl -2.7889(11) -0.2416(9) 0.3704(7)
Cl10 Cl -2.8186(10) -0.1248(9) 0.3102(5)
C105 C -2.738(3) -0.137(3) 0.367(2)
Cl11 Cl -1.5373(12) 0.4314(9) 1.1435(6)
Cl12 Cl -1.2740(8) 0.0302(7) 0.4995(5)
Cl13 Cl -2.0250(9) 0.0773(7) 0.6608(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
Os1 N1 2.104 1_555 1_555
Os2 O1 2.125 1_555 1_555
O1 C31 1.299 1_555 1_555
O2 C31 1.241 1_555 1_555
N1 C21 1.354 1_555 1_555
N2 H1 0.879 1_555 1_555
N3 Os1 2.088 1_555 1_555
C1 N3 1.390 1_555 1_555
H2 C1 0.951 1_555 1_555
C2 C1 1.390 1_555 1_555
H3 C2 0.949 1_555 1_555
C3 C2 1.390 1_555 1_555
H4 C3 0.950 1_555 1_555
C4 C3 1.390 1_555 1_555
H5 C4 0.951 1_555 1_555
C5 N3 1.390 1_555 1_555
N4 Os1 2.072 1_555 1_555
C6 C5 1.521 1_555 1_555
C7 C6 1.390 1_555 1_555
H6 C7 0.950 1_555 1_555
C8 C7 1.388 1_555 1_555
H7 C8 0.950 1_555 1_555
C9 C8 1.393 1_555 1_555
H8 C9 0.948 1_555 1_555
C10 N4 1.388 1_555 1_555
H9 C10 0.950 1_555 1_555
N5 Os1 2.049 1_555 1_555
C11 N5 1.390 1_555 1_555
H10 C11 0.948 1_555 1_555
C12 C11 1.390 1_555 1_555
H11 C12 0.952 1_555 1_555
C13 C12 1.389 1_555 1_555
H12 C13 0.950 1_555 1_555
C14 C13 1.390 1_555 1_555
H13 C14 0.951 1_555 1_555
C15 N5 1.391 1_555 1_555
N6 Os1 2.040 1_555 1_555
C16 C15 1.413 1_555 1_555
C17 C16 1.392 1_555 1_555
H14 C17 0.950 1_555 1_555
C18 C17 1.390 1_555 1_555
H15 C18 0.950 1_555 1_555
C19 C18 1.390 1_555 1_555
H16 C19 0.949 1_555 1_555
C20 N6 1.390 1_555 1_555
H17 C20 0.952 1_555 1_555
C21 C22 1.390 1_555 1_555
C22 H18 0.950 1_555 1_555
C23 C22 1.390 1_555 1_555
H19 C23 0.951 1_555 1_555
C24 C23 1.391 1_555 1_555
H20 C24 0.950 1_555 1_555
C25 C24 1.390 1_555 1_555
H21 C25 0.949 1_555 1_555
C26 N2 1.353 1_555 1_555
C27 N1 1.397 1_555 1_555
N7 Os1 2.018 1_555 1_555
N8 Os2 2.093 1_555 1_555
C28 C27 1.446 1_555 1_555
C29 N8 1.306 1_555 1_555
C30 N7 1.434 1_555 1_555
H22 C30 0.943 1_555 1_555
C31 C29 1.450 1_555 1_555
N9 Os2 2.096 1_555 1_555
C32 N9 1.388 1_555 1_555
H23 C32 0.952 1_555 1_555
C33 C32 1.390 1_555 1_555
H24 C33 0.949 1_555 1_555
C34 C33 1.394 1_555 1_555
H25 C34 0.952 1_555 1_555
C35 C34 1.384 1_555 1_555
H26 C35 0.950 1_555 1_555
C36 N9 1.390 1_555 1_555
N10 Os2 2.043 1_555 1_555
C37 C36 1.443 1_555 1_555
C38 C37 1.391 1_555 1_555
H27 C38 0.951 1_555 1_555
C39 C38 1.389 1_555 1_555
H28 C39 0.951 1_555 1_555
C40 C39 1.389 1_555 1_555
H29 C40 0.950 1_555 1_555
C41 N10 1.389 1_555 1_555
H30 C41 0.948 1_555 1_555
N11 Os2 2.066 1_555 1_555
C42 N11 1.391 1_555 1_555
H31 C42 0.949 1_555 1_555
C43 C42 1.391 1_555 1_555
H32 C43 0.951 1_555 1_555
C44 C43 1.391 1_555 1_555
H33 C44 0.951 1_555 1_555
C45 C44 1.390 1_555 1_555
H34 C45 0.950 1_555 1_555
C46 N11 1.391 1_555 1_555
N12 Os2 2.045 1_555 1_555
C47 C46 1.473 1_555 1_555
C48 C47 1.385 1_555 1_555
H35 C48 0.951 1_555 1_555
C49 C48 1.397 1_555 1_555
H36 C49 0.944 1_555 1_555
C50 C49 1.391 1_555 1_555
H37 C50 0.950 1_555 1_555
C51 N12 1.390 1_555 1_555
H38 C51 0.949 1_555 1_555
Os3 N13 2.126 1_555 1_555
Os4 O3 2.144 1_555 1_555
O3 C100 1.290 1_555 1_555
O4 C100 1.252 1_555 1_555
N13 C52 1.295 1_555 1_555
N14 H39 0.878 1_555 1_555
C52 C53 1.389 1_555 1_555
C53 H40 0.949 1_555 1_555
C54 C53 1.390 1_555 1_555
H41 C54 0.949 1_555 1_555
C55 C54 1.389 1_555 1_555
H42 C55 0.951 1_555 1_555
C56 C55 1.391 1_555 1_555
H43 C56 0.950 1_555 1_555
C57 N14 1.373 1_555 1_555
C58 N13 1.456 1_555 1_555
N15 Os3 2.036 1_555 1_555
N16 Os4 2.106 1_555 1_555
C59 N15 1.349 1_555 1_555
H44 C59 0.951 1_555 1_555
N17 Os3 2.060 1_555 1_555
C60 N17 1.390 1_555 1_555
H45 C60 0.949 1_555 1_555
C61 C60 1.389 1_555 1_555
H46 C61 0.951 1_555 1_555
C62 C61 1.390 1_555 1_555
H47 C62 0.951 1_555 1_555
C63 C62 1.390 1_555 1_555
H48 C63 0.951 1_555 1_555
C64 N17 1.391 1_555 1_555
N18 Os3 2.032 1_555 1_555
C65 C64 1.453 1_555 1_555
C66 C65 1.390 1_555 1_555
H49 C66 0.950 1_555 1_555
C67 C66 1.389 1_555 1_555
H50 C67 0.950 1_555 1_555
C68 C67 1.390 1_555 1_555
H51 C68 0.951 1_555 1_555
C69 N18 1.389 1_555 1_555
H52 C69 0.952 1_555 1_555
N19 Os3 2.058 1_555 1_555
C70 N19 1.391 1_555 1_555
H53 C70 0.950 1_555 1_555
C71 C70 1.389 1_555 1_555
H54 C71 0.951 1_555 1_555
C72 C71 1.390 1_555 1_555
H55 C72 0.949 1_555 1_555
C73 C72 1.390 1_555 1_555
H56 C73 0.950 1_555 1_555
C74 N19 1.390 1_555 1_555
N20 Os3 2.010 1_555 1_555
C75 C74 1.470 1_555 1_555
C76 C75 1.390 1_555 1_555
H57 C76 0.950 1_555 1_555
C77 C76 1.390 1_555 1_555
H58 C77 0.951 1_555 1_555
C78 C77 1.389 1_555 1_555
H59 C78 0.951 1_555 1_555
C79 N20 1.390 1_555 1_555
H60 C79 0.950 1_555 1_555
N21 Os4 2.065 1_555 1_555
C80 N21 1.390 1_555 1_555
H61 C80 0.952 1_555 1_555
C81 C80 1.389 1_555 1_555
H62 C81 0.951 1_555 1_555
C82 C81 1.390 1_555 1_555
H63 C82 0.949 1_555 1_555
C83 C82 1.390 1_555 1_555
H64 C83 0.950 1_555 1_555
C84 N21 1.390 1_555 1_555
N22 Os4 2.127 1_555 1_555
C85 C84 1.544 1_555 1_555
C86 C85 1.389 1_555 1_555
H65 C86 0.948 1_555 1_555
C87 C86 1.386 1_555 1_555
H66 C87 0.953 1_555 1_555
C88 C87 1.394 1_555 1_555
H67 C88 0.953 1_555 1_555
C89 N22 1.391 1_555 1_555
H68 C89 0.949 1_555 1_555
N23 Os4 2.020 1_555 1_555
C90 N23 1.390 1_555 1_555
H69 C90 0.950 1_555 1_555
C91 C90 1.389 1_555 1_555
H70 C91 0.949 1_555 1_555
C92 C91 1.390 1_555 1_555
H71 C92 0.950 1_555 1_555
C93 C92 1.390 1_555 1_555
H72 C93 0.950 1_555 1_555
C94 N23 1.389 1_555 1_555
N24 Os4 2.099 1_555 1_555
C95 C94 1.551 1_555 1_555
C96 C95 1.390 1_555 1_555
H73 C96 0.951 1_555 1_555
C97 C96 1.389 1_555 1_555
H74 C97 0.950 1_555 1_555
C98 C97 1.390 1_555 1_555
H75 C98 0.950 1_555 1_555
C99 N24 1.390 1_555 1_555
H76 C99 0.951 1_555 1_555
C100 C102 1.594 1_555 1_555
C101 C58 1.517 1_555 1_555
C102 N16 1.305 1_555 1_555
C103 Cl2 1.783 1_555 1_555
Cl3 C103 1.847 1_555 1_555
Cl4 C103 1.700 1_555 1_555
C104 Cl5 1.713 1_555 1_555
Cl6 C104 1.687 1_555 1_555
Cl7 C104 1.799 1_555 1_555
Cl8 C105 1.751 1_555 1_555
Cl9 C105 1.819 1_555 1_555
Cl10 C105 1.846 1_555 1_555
N2 C27 1.371 1_555 1_555
C4 C5 1.390 1_555 1_555
N4 C6 1.390 1_555 1_555
C9 C10 1.389 1_555 1_555
C14 C15 1.390 1_555 1_555
N6 C16 1.391 1_555 1_555
C19 C20 1.389 1_555 1_555
C21 C26 1.390 1_555 1_555
C25 C26 1.391 1_555 1_555
N7 C28 1.416 1_555 1_555
N8 C30 1.400 1_555 1_555
C28 C29 1.401 1_555 1_555
C35 C36 1.390 1_555 1_555
N10 C37 1.389 1_555 1_555
C40 C41 1.391 1_555 1_555
C45 C46 1.390 1_555 1_555
N12 C47 1.390 1_555 1_555
C50 C51 1.391 1_555 1_555
N14 C58 1.260 1_555 1_555
C52 C57 1.389 1_555 1_555
C56 C57 1.389 1_555 1_555
N15 C101 1.440 1_555 1_555
N16 C59 1.362 1_555 1_555
C63 C64 1.390 1_555 1_555
N18 C65 1.390 1_555 1_555
C68 C69 1.390 1_555 1_555
C73 C74 1.390 1_555 1_555
N20 C75 1.390 1_555 1_555
C78 C79 1.389 1_555 1_555
C83 C84 1.389 1_555 1_555
N22 C85 1.386 1_555 1_555
C88 C89 1.388 1_555 1_555
C93 C94 1.391 1_555 1_555
N24 C95 1.391 1_555 1_555
C98 C99 1.389 1_555 1_555
C101 C102 1.284 1_555 1_555
#END

data_CSD_CIF_HOBBOQ
_audit_creation_date 2008-10-15
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD HOBBOQ
_database_code_depnum_ccdc_archive 'CCDC 692126'
_chemical_formula_sum 'C8 H6 Cl1 F5 N2'
_chemical_formula_moiety
;
C8 H6 F5 N2 1+,Cl1 1-
;
_journal_coden_Cambridge 4
_journal_volume 130
_journal_year 2008
_journal_page_first 4600
_journal_name_full 'J.Am.Chem.Soc. '
loop_
_publ_author_name
"M.Albrecht"
"C.Wessel"
"M.de Groot"
"K.Rissanen"
"A.Luchow"
_chemical_name_systematic
;
1-((pentafluorophenyl)amino)ethaniminium chloride
;
_cell_volume   1042.798
_exptl_crystal_colour 'colorless'
_exptl_crystal_density_diffrn 1.66
_exptl_crystal_description 'prism'
_diffrn_ambient_temperature 153
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.0288
_refine_ls_wR_factor_gt 0.0288
_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 9.3108(2)
_cell_length_b 10.8341(2)
_cell_length_c 10.3856(2)
_cell_angle_alpha 90
_cell_angle_beta 95.510(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
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
Cl1 Cl -0.46774(4) 0.41104(4) 0.27981(4)
F1 F 0.03127(11) 0.3805(1) 0.44112(10)
F2 F 0.02005(12) 0.34394(11) 0.18367(10)
F3 F -0.17540(12) 0.18485(11) 0.06595(9)
F4 F -0.36037(11) 0.06195(11) 0.20731(10)
F5 F -0.34772(11) 0.09570(11) 0.46476(10)
N1 N -0.15362(15) 0.26085(14) 0.59489(13)
H1 H -0.09630 0.21470 0.64720
N2 N -0.32266(16) 0.41586(14) 0.57587(14)
H2 H -0.33430 0.40610 0.49140
H3 H -0.37280 0.47230 0.61290
C1 C -0.15835(17) 0.23943(16) 0.45923(15)
C2 C -0.06549(17) 0.30115(16) 0.38504(16)
C3 C -0.07130(18) 0.28337(16) 0.25347(16)
C4 C -0.17026(19) 0.20239(16) 0.19365(15)
C5 C -0.25625(18) 0.15761(16) 0.39694(16)
C6 C -0.23159(17) 0.34703(15) 0.64584(15)
C7 C -0.2113(2) 0.36461(18) 0.78887(16)
H4 H -0.12950 0.42000 0.81100
H5 H -0.19220 0.28460 0.83110
H6 H -0.29890 0.40070 0.81840
C8 C -0.26279(18) 0.13968(16) 0.26554(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
F1 C2 1.338 1_555 1_555
F2 C3 1.341 1_555 1_555
F3 C4 1.336 1_555 1_555
F4 C8 1.340 1_555 1_555
F5 C5 1.337 1_555 1_555
N1 H1 0.880 1_555 1_555
N2 H2 0.880 1_555 1_555
H3 N2 0.880 1_555 1_555
C1 N1 1.424 1_555 1_555
C2 C1 1.384 1_555 1_555
C3 C2 1.376 1_555 1_555
C4 C3 1.376 1_555 1_555
C5 C1 1.386 1_555 1_555
C6 N1 1.324 1_555 1_555
C7 C6 1.492 1_555 1_555
H4 C7 0.979 1_555 1_555
H5 C7 0.980 1_555 1_555
H6 C7 0.980 1_555 1_555
C8 C4 1.373 1_555 1_555
N2 C6 1.298 1_555 1_555
C5 C8 1.374 1_555 1_555
#END

data_CSD_CIF_KEXTAK
_audit_creation_date 2013-05-22
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD KEXTAK
_database_code_depnum_ccdc_archive 'CCDC 887723'
_chemical_formula_sum 'C18 H14 Cl2 N6 O1'
_chemical_formula_moiety
;
C18 H12 N6 2+,H2 O1,2(Cl1 1-)
;
_journal_coden_Cambridge 222
_journal_volume 41
_journal_year 2012
_journal_page_first 14425
_journal_name_full 'Dalton Trans. '
loop_
_publ_author_name
"A.M.Downward"
"R.T.Jane"
"M.I.J.Polson"
"E.G.Moore"
"R.M.Hartshorn"
_chemical_name_systematic
;
3-(pyridinium-2-yl)[1,2,4]triazino[5,6-f][1,10]phenanthrolin-9-ium dichloride 
monohydrate
;
_cell_volume    848.932
_exptl_crystal_colour 'yellow'
_exptl_crystal_density_diffrn 1.57
_exptl_crystal_description 'block'
_diffrn_ambient_temperature 118
#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 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 8.3203(2)
_cell_length_b 9.8047(3)
_cell_length_c 11.3191(4)
_cell_angle_alpha 112.382(1)
_cell_angle_beta 93.764(2)
_cell_angle_gamma 93.041(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
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N1 N 1.16013(11) 0.47333(11) 0.86754(9)
H1 H 1.1776(18) 0.5561(12) 0.9303(11)
C1 C 1.01345(13) 0.44191(13) 0.80041(11)
C2 C 0.97893(13) 0.30402(13) 0.69989(11)
C3 C 1.09697(13) 0.20219(14) 0.67254(11)
H2 H 1.07500 0.10760 0.60490
C4 C 1.24579(14) 0.23974(14) 0.74446(12)
H3 H 1.32650 0.17140 0.72710
C5 C 1.27482(13) 0.37906(14) 0.84245(12)
H4 H 1.37680 0.40720 0.89170
N2 N 0.94486(12) 0.68211(11) 0.93474(10)
C6 C 0.89704(13) 0.55308(13) 0.83572(11)
C7 C 0.74328(13) 0.52159(13) 0.76802(11)
C8 C 0.63167(13) 0.62903(14) 0.80654(12)
H5 H 0.52580 0.61110 0.76400
C9 C 0.67929(14) 0.76117(14) 0.90755(12)
H6 H 0.60680 0.83630 0.93600
C10 C 0.83682(14) 0.78254(13) 0.96748(12)
H7 H 0.86860 0.87480 1.03600
N3 N 0.78791(12) 0.14236(11) 0.52923(10)
N4 N 0.64448(12) 0.11361(12) 0.46154(10)
C11 C 0.53999(13) 0.21905(13) 0.49662(11)
N5 N 0.56084(11) 0.34966(11) 0.59469(9)
C12 C 0.70574(13) 0.37982(13) 0.66167(11)
C13 C 0.82061(13) 0.27385(13) 0.62739(10)
N6 N 0.27546(11) 0.28765(11) 0.45231(9)
H8 H 0.3043(18) 0.3685(12) 0.5143(12)
C14 C 0.38261(13) 0.18380(13) 0.41778(11)
C15 C 0.33951(14) 0.05283(14) 0.31374(12)
H9 H 0.41390 -0.02070 0.28620
C16 C 0.18537(14) 0.02995(14) 0.24965(12)
H10 H 0.15430 -0.06000 0.17830
C17 C 0.07731(14) 0.13770(15) 0.28947(12)
H11 H -0.02850 0.12210 0.24710
C18 C 0.12681(14) 0.26842(14) 0.39213(12)
H12 H 0.05550 0.34470 0.42000
Cl1 Cl 0.76715(3) 0.40319(3) 0.36494(3)
Cl2 Cl 0.64543(3) 0.28606(3) 0.91173(3)
O1 O 0.70812(14) 0.10971(12) 0.10651(11)
H13 H 0.700(2) 0.144(2) 0.0505(15)
H14 H 0.709(2) 0.1810(16) 0.1746(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
N1 H1 0.848 1_555 1_555
C1 N1 1.350 1_555 1_555
C2 C1 1.396 1_555 1_555
C3 C2 1.402 1_555 1_555
H2 C3 0.950 1_555 1_555
C4 C3 1.387 1_555 1_555
H3 C4 0.950 1_555 1_555
C5 N1 1.332 1_555 1_555
H4 C5 0.950 1_555 1_555
N2 C6 1.350 1_555 1_555
C6 C1 1.455 1_555 1_555
C7 C6 1.403 1_555 1_555
C8 C7 1.403 1_555 1_555
H5 C8 0.950 1_555 1_555
C9 C8 1.379 1_555 1_555
H6 C9 0.950 1_555 1_555
C10 N2 1.332 1_555 1_555
H7 C10 0.950 1_555 1_555
N3 N4 1.331 1_555 1_555
N4 C11 1.345 1_555 1_555
C11 N5 1.331 1_555 1_555
N5 C12 1.337 1_555 1_555
C12 C7 1.452 1_555 1_555
C13 C2 1.459 1_555 1_555
N6 H8 0.844 1_555 1_555
C14 C11 1.481 1_555 1_555
C15 C14 1.381 1_555 1_555
H9 C15 0.949 1_555 1_555
C16 C15 1.395 1_555 1_555
H10 C16 0.950 1_555 1_555
C17 C16 1.385 1_555 1_555
H11 C17 0.950 1_555 1_555
C18 N6 1.340 1_555 1_555
H12 C18 0.950 1_555 1_555
O1 H13 0.824 1_555 1_555
H14 O1 0.819 1_555 1_555
C4 C5 1.389 1_555 1_555
C9 C10 1.403 1_555 1_555
N3 C13 1.343 1_555 1_555
C12 C13 1.411 1_555 1_555
N6 C14 1.350 1_555 1_555
C17 C18 1.382 1_555 1_555
#END

data_CSD_CIF_NEFLER
_audit_creation_date 2012-10-16
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD NEFLER
_database_code_depnum_ccdc_archive 'CCDC 866137'
_chemical_formula_sum 'C8 H7 Cl1 F5 N1'
_chemical_formula_moiety
;
C8 H7 F5 N1 1+,Cl1 1-
;
_journal_coden_Cambridge 440
_journal_volume 36
_journal_year 2012
_journal_page_first 1368
_journal_name_full 'New J.Chem. '
loop_
_publ_author_name
"M.Giese"
"M.Albrecht"
"K.Wiemer"
"A.Valkonen"
"K.Rissanen"
_chemical_name_systematic
;
2-(Pentafluorophenyl)ethanaminium chloride
;
_cell_volume   1916.415
_exptl_crystal_colour 'colorless'
_exptl_crystal_density_diffrn 1.716
_exptl_crystal_description 'plate'
_diffrn_ambient_temperature 123
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.0462
_refine_ls_wR_factor_gt 0.0462
_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 -x,-y,1/2+z
3 1/2-x,y,1/2+z
4 1/2+x,-y,z
_cell_length_a 14.8569(5)
_cell_length_b 5.4919(3)
_cell_length_c 23.4876(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
Cl 0.99
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
Cl1 Cl -0.02530(12) 0.9944(2) 0.78013(9)
Cl2 Cl 0.27518(12) 0.4868(2) 0.33234(8)
F1 F 0.1695(3) -0.0473(8) 0.4001(3)
F2 F 0.3399(4) -0.0263(8) 0.4339(4)
F3 F 0.39650(19) 0.3400(7) 0.50336(19)
F4 F 0.2758(2) 0.6762(7) 0.5415(2)
F5 F 0.1019(2) 0.6516(6) 0.5087(2)
N1 N 0.0613(5) 0.5037(7) 0.3390(5)
H1 H 0.1231(14) 0.502(8) 0.341(3)
H2 H 0.045(3) 0.383(7) 0.3142(19)
H3 H 0.039(3) 0.614(7) 0.3149(19)
C1 C 0.0076(6) 0.511(1) 0.3939(4)
H4 H -0.05750 0.50350 0.38510
H5 H 0.01950 0.66620 0.41400
C2 C 0.0330(3) 0.2987(9) 0.4322(2)
H6 H 0.02230 0.14540 0.41110
H7 H -0.00760 0.29900 0.46560
C3 C 0.1301(3) 0.2997(9) 0.4532(2)
C4 C 0.1917(3) 0.1291(10) 0.4357(3)
C5 C 0.2811(3) 0.1398(11) 0.4532(3)
C6 C 0.3091(3) 0.3253(11) 0.4882(3)
C7 C 0.2474(9) 0.4954(10) 0.5071(4)
C8 C 0.1650(6) 0.4821(10) 0.4884(4)
F6 F 0.0807(3) 0.4516(8) 0.7120(3)
F7 F -0.0932(3) 0.4827(6) 0.6788(4)
F8 F -0.14718(19) 0.8449(7) 0.6093(2)
F9 F -0.0248(2) 1.1794(7) 0.5710(2)
F10 F 0.1487(2) 1.1467(6) 0.60366(19)
N2 N 0.1857(5) 0.9886(8) 0.7727(4)
H8 H 0.1262(17) 0.999(9) 0.762(2)
H9 H 0.193(3) 0.841(5) 0.7900(19)
H10 H 0.188(3) 1.132(6) 0.791(2)
C9 C 0.2382(5) 0.9968(7) 0.7204(5)
H11 H 0.30300 0.99110 0.73010
H12 H 0.22650 1.15330 0.70080
C10 C 0.2164(3) 0.7866(9) 0.6795(2)
H13 H 0.25730 0.79470 0.64630
H14 H 0.22700 0.62970 0.69910
C11 C 0.1197(3) 0.7957(9) 0.6589(2)
C12 C 0.0557(4) 0.6322(9) 0.6758(3)
C13 C -0.0322(3) 0.6425(10) 0.6597(3)
C14 C -0.0603(3) 0.8279(11) 0.6244(3)
C15 C 0.0003(6) 0.9969(9) 0.6061(4)
C16 C 0.0933(5) 0.9809(9) 0.6220(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
F1 C4 1.322 1_555 1_555
F2 C5 1.342 1_555 1_555
F3 C6 1.349 1_555 1_555
F4 C7 1.348 1_555 1_555
F5 C8 1.405 1_555 1_555
N1 H1 0.919 1_555 1_555
H2 N1 0.915 1_555 1_555
H3 N1 0.893 1_555 1_555
C1 N1 1.517 1_555 1_555
H4 C1 0.990 1_555 1_555
H5 C1 0.990 1_555 1_555
C2 C1 1.520 1_555 1_555
H6 C2 0.990 1_555 1_555
H7 C2 0.990 1_555 1_555
C3 C2 1.525 1_555 1_555
C4 C3 1.373 1_555 1_555
C5 C4 1.392 1_555 1_555
C6 C5 1.374 1_555 1_555
C7 C6 1.382 1_555 1_555
C8 C3 1.399 1_555 1_555
F6 C12 1.358 1_555 1_555
F7 C13 1.339 1_555 1_555
F8 C14 1.342 1_555 1_555
F9 C15 1.350 1_555 1_555
F10 C16 1.301 1_555 1_555
N2 H8 0.921 1_555 1_555
H9 N2 0.913 1_555 1_555
H10 N2 0.898 1_555 1_555
C9 N2 1.456 1_555 1_555
H11 C9 0.990 1_555 1_555
H12 C9 0.990 1_555 1_555
C10 C9 1.536 1_555 1_555
H13 C10 0.990 1_555 1_555
H14 C10 0.990 1_555 1_555
C11 C10 1.517 1_555 1_555
C12 C11 1.367 1_555 1_555
C13 C12 1.361 1_555 1_555
C14 C13 1.378 1_555 1_555
C15 C14 1.363 1_555 1_555
C16 C11 1.393 1_555 1_555
C7 C8 1.303 1_555 1_555
C15 C16 1.434 1_555 1_555
#END

data_CSD_CIF_OMUFIN
_audit_creation_date 2016-05-17
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD OMUFIN
_database_code_depnum_ccdc_archive 'CCDC 1437780'
_chemical_formula_sum 'C50 H44 Au2 Cl2 P4'
_chemical_formula_moiety
;
C50 H44 Au2 P4 2+,2(Cl1 1-)
;
_journal_coden_Cambridge 1540
_journal_volume 6
_journal_year 2016
_journal_page_first 26002
_journal_name_full 'Scientific Reports '
loop_
_publ_author_name
"K.Igawa"
"N.Yoshinari"
"M.Okumura"
"H.Ohtsu"
"M.Kawano"
"T.Konno"
_chemical_name_systematic
;
bis(μ-methylenebis(diphenylphosphine))-di-gold bis(chloride)
;
_cell_volume   4777.567
_exptl_crystal_colour 'white'
_exptl_crystal_density_diffrn 1.653
_exptl_special_details
;
powder data

;
_diffrn_ambient_temperature 300
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.0661
_refine_ls_wR_factor_gt 0.0661
_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 20.5724(6)
_cell_length_b 18.1157(5)
_cell_length_c 12.9756(4)
_cell_angle_alpha 90
_cell_angle_beta 98.900(2)
_cell_angle_gamma 90
_cell_formula_units_Z 4
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
Au 1.36
Cl 0.99
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 -0.8245(6) -0.8993(6) 0.4455(9)
P1 P -0.833(4) -0.874(4) 0.271(5)
Au2 Au -0.6868(5) -0.8442(6) 0.4801(9)
P2 P -0.839(4) -0.889(5) 0.627(5)
C1 C -0.887(11) -0.926(13) 0.19(2)
C2 C -0.858(11) -0.774(12) 0.230(19)
C3 C -0.759(11) -0.883(11) 0.234(15)
P3 P -0.672(4) -0.858(4) 0.293(6)
P4 P -0.679(4) -0.873(4) 0.641(6)
C4 C -0.758(10) -0.861(13) 0.683(14)
C5 C -0.848(12) -0.965(13) 0.688(18)
C6 C -0.903(11) -0.846(13) 0.639(18)
C7 C -0.878(9) -0.954(13) 0.107(16)
C8 C -0.944(11) -0.958(11) 0.251(17)
C9 C -0.865(10) -0.724(12) 0.321(16)
C10 C -0.846(11) -0.749(13) 0.130(19)
C11 C -0.660(11) -0.771(13) 0.22(3)
C12 C -0.610(11) -0.904(13) 0.28(3)
C13 C -0.626(11) -0.831(16) 0.720(18)
C14 C -0.662(12) -0.966(12) 0.671(17)
C15 C -0.902(10) -1.013(14) 0.630(17)
C16 C -0.807(11) -0.989(14) 0.762(18)
C17 C -0.940(11) -0.860(11) 0.717(18)
C18 C -0.907(11) -0.774(16) 0.597(16)
C19 C -0.916(11) -1.018(13) 0.055(16)
C20 C -0.976(10) -1.013(12) 0.199(18)
C21 C -0.856(10) -0.646(15) 0.305(17)
C22 C -0.835(10) -0.670(15) 0.119(16)
C23 C -0.667(11) -0.707(16) 0.282(17)
C24 C -0.656(11) -0.769(12) 0.12(3)
C25 C -0.606(11) -0.949(13) 0.196(17)
C26 C -0.560(13) -0.908(13) 0.364(18)
C27 C -0.588(11) -0.861(10) 0.800(19)
C28 C -0.632(11) -0.748(14) 0.705(18)
C29 C -0.603(11) -0.991(12) 0.640(15)
C30 C -0.718(10) -1.015(13) 0.690(16)
C31 C -0.905(11) -1.081(13) 0.666(19)
C32 C -0.812(11) -1.065(13) 0.794(16)
C33 C -0.979(10) -0.804(15) 0.756(16)
C34 C -0.943(11) -0.726(11) 0.64(3)
C35 C -0.967(10) -1.046(9) 0.100(19)
C36 C -0.84(1) -0.624(11) 0.204(19)
C37 C -0.674(11) -0.642(13) 0.23(2)
C38 C -0.659(11) -0.703(15) 0.071(16)
C39 C -0.558(12) -0.996(12) 0.195(17)
C40 C -0.508(10) -0.954(14) 0.360(18)
C41 C -0.551(9) -0.822(13) 0.881(17)
C42 C -0.597(12) -0.713(11) 0.79(3)
C43 C -0.597(10) -1.065(13) 0.624(16)
C44 C -0.71(1) -1.091(13) 0.680(14)
C45 C -0.864(12) -1.106(13) 0.744(19)
C46 C -0.979(11) -0.743(12) 0.72(3)
C47 C -0.669(10) -0.640(12) 0.13(2)
C48 C -0.509(10) -0.998(13) 0.28(2)
C49 C -0.556(10) -0.744(12) 0.880(19)
C50 C -0.653(12) -1.115(11) 0.645(15)
Cl1 Cl -0.246(5) 0.918(5) 0.051(9)
Cl2 Cl -0.64578 -0.92716 0.03558
Cl3 Cl -0.256(5) 0.004(6) 0.739(9)
Cl4 Cl -0.725(5) -1.145(6) -0.101(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
Au1 P1 2.290 1_555 1_555
P1 C1 1.693 1_555 1_555
Au2 Au1 2.971 1_555 1_555
P2 Au1 2.426 1_555 1_555
C1 C7 1.230 1_555 1_555
C2 P1 1.935 1_555 1_555
C3 P1 1.674 1_555 1_555
P3 Au2 2.506 1_555 1_555
P4 Au2 2.134 1_555 1_555
C4 P2 1.785 1_555 1_555
C5 P2 1.613 1_555 1_555
C6 P2 1.558 1_555 1_555
C7 C19 1.499 1_555 1_555
C8 C1 1.620 1_555 1_555
C9 C2 1.513 1_555 1_555
C10 C2 1.431 1_555 1_555
C11 P3 1.875 1_555 1_555
C12 P3 1.554 1_555 1_555
C13 P4 1.572 1_555 1_555
C14 P4 1.752 1_555 1_555
C15 C5 1.516 1_555 1_555
C16 C5 1.254 1_555 1_555
C17 C6 1.381 1_555 1_555
C18 C6 1.411 1_555 1_555
C19 C35 1.374 1_555 1_555
C20 C8 1.321 1_555 1_555
C21 C9 1.444 1_555 1_555
C22 C10 1.459 1_555 1_555
C23 C11 1.431 1_555 1_555
C24 C11 1.313 1_555 1_555
C25 C12 1.374 1_555 1_555
C26 C12 1.380 1_555 1_555
C27 C13 1.316 1_555 1_555
C28 C13 1.519 1_555 1_555
C29 C14 1.411 1_555 1_555
C30 C14 1.505 1_555 1_555
C31 C15 1.322 1_555 1_555
C32 C16 1.446 1_555 1_555
C33 C17 1.433 1_555 1_555
C34 C18 1.321 1_555 1_555
C35 C20 1.454 1_555 1_555
C36 C21 1.455 1_555 1_555
C37 C23 1.354 1_555 1_555
C38 C24 1.351 1_555 1_555
C39 C25 1.305 1_555 1_555
C40 C26 1.363 1_555 1_555
C41 C27 1.391 1_555 1_555
C42 C28 1.375 1_555 1_555
C43 C29 1.365 1_555 1_555
C44 C30 1.395 1_555 1_555
C45 C31 1.295 1_555 1_555
C46 C33 1.200 1_555 1_555
C47 C37 1.318 1_555 1_555
C48 C39 1.375 1_555 1_555
C49 C41 1.417 1_555 1_555
C50 C43 1.523 1_555 1_555
C3 P3 1.890 1_555 1_555
P4 C4 1.805 1_555 1_555
C22 C36 1.399 1_555 1_555
C32 C45 1.379 1_555 1_555
C34 C46 1.400 1_555 1_555
C38 C47 1.407 1_555 1_555
C40 C48 1.306 1_555 1_555
C42 C49 1.444 1_555 1_555
C44 C50 1.391 1_555 1_555
#END

data_CSD_CIF_QACYOI
_audit_creation_date 1999-12-16
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD QACYOI
_database_code_depnum_ccdc_journal 182/1168
_chemical_formula_sum 'C8 Cl2 F5 N1 S2'
_chemical_formula_moiety
;
C8 Cl1 F5 N1 S2 1+,Cl1 1-
;
_journal_coden_Cambridge 182
_journal_year 1999
_journal_page_first 531
_journal_name_full 'Chem.Commun. '
loop_
_publ_author_name
"T.M.Barclay"
"L.Beer"
"A.W.Cordes"
"R.T.Oakley"
"K.E.Preuss"
"N.J.Taylor"
"R.W.Reed"
_chemical_name_systematic
;
4-Chloro-5-perfluorophenyl-1,2,3-dithiazol-2-ium chloride
;
_chemical_melting_point 484.15
_cell_volume   1123.162
_exptl_crystal_colour 'orange'
_exptl_crystal_density_diffrn 2.01
_exptl_special_details
;
Melting point range 484.15-486.15K

;
_exptl_crystal_description 'needles'
_exptl_crystal_preparation 'hot acetonitrile'
_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/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 12.334(2)
_cell_length_b 6.0917(17)
_cell_length_c 15.947(3)
_cell_angle_alpha 90
_cell_angle_beta 110.382
_cell_angle_gamma 90
_cell_formula_units_Z 4
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
Cl 0.99
F 0.64
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
Cl1 Cl 0.36040(12) 0.6427(2) 0.02238(8)
Cl2 Cl 0.11519(11) 0.7678(2) 0.14393(7)
S1 S 0.1419(1) 0.1207(2) 0.03112(6)
S2 S 0.24764(10) 0.18025(19) 0.15852(6)
F1 F 0.0758(3) 0.6967(4) -0.09150(17)
F2 F -0.0130(3) 0.7572(5) -0.26878(18)
F3 F 0.0190(2) 0.4491(5) -0.38099(15)
F4 F 0.1421(3) 0.0829(5) -0.31342(17)
F5 F 0.2299(3) 0.0206(5) -0.13606(17)
N1 N 0.3174(3) 0.3824(6) 0.1373(2)
C1 C 0.1994(3) 0.3216(7) -0.0115(2)
C2 C 0.2879(4) 0.4353(7) 0.0527(3)
C3 C 0.1571(3) 0.3596(7) -0.1090(2)
C4 C 0.0962(4) 0.5453(7) -0.1453(3)
C5 C 0.0485(4) 0.5784(8) -0.2363(3)
C6 C 0.0652(4) 0.4208(8) -0.2923(3)
C7 C 0.1258(4) 0.2348(8) -0.2583(3)
C8 C 0.1715(4) 0.2052(7) -0.1675(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
Cl1 C2 1.712 1_555 1_555
S1 S2 2.028 1_555 1_555
S2 N1 1.604 1_555 1_555
F1 C4 1.342 1_555 1_555
F2 C5 1.325 1_555 1_555
F3 C6 1.339 1_555 1_555
F4 C7 1.339 1_555 1_555
F5 C8 1.335 1_555 1_555
N1 C2 1.309 1_555 1_555
C1 S1 1.673 1_555 1_555
C2 C1 1.393 1_555 1_555
C3 C1 1.476 1_555 1_555
C4 C3 1.370 1_555 1_555
C5 C4 1.378 1_555 1_555
C6 C5 1.375 1_555 1_555
C7 C6 1.362 1_555 1_555
C8 C3 1.379 1_555 1_555
C7 C8 1.371 1_555 1_555
#END

data_CSD_CIF_ROTKUI
_audit_creation_date 2014-10-16
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD ROTKUI
_database_code_depnum_ccdc_archive 'CCDC 1005268'
_chemical_formula_sum 'C13 H20 Cl1 F5 N2 O1'
_chemical_formula_moiety
;
C13 H18 F5 N2 1+,Cl1 1-,H2 O1
;
_journal_coden_Cambridge 1475
_journal_volume 6
_journal_year 2015
_journal_page_first 354
_journal_name_full 'Chemical Science '
loop_
_publ_author_name
"M.Giese"
"M.Albrecht"
"A.Valkonen"
"K.Rissanen"
_chemical_name_systematic
;
2-(Dimethylamino)-N,N-dimethyl-N-(pentafluorobenzyl)ethanaminium chloride 
monohydrate
;
_cell_volume   1614.488
_exptl_crystal_colour 'colorless'
_exptl_crystal_density_diffrn 1.443
_exptl_crystal_description 'block'
_diffrn_ambient_temperature 123
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.0311
_refine_ls_wR_factor_gt 0.0311
_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 12.7577(2)
_cell_length_b 8.8912(2)
_cell_length_c 15.3866(3)
_cell_angle_alpha 90
_cell_angle_beta 112.326(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
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
Cl1 Cl 0.59149(3) 0.13926(4) 0.65965(3)
F1 F 0.64578(8) 0.50172(10) 0.51980(6)
F2 F 0.70978(9) 0.25324(13) 0.45563(7)
F3 F 0.87887(10) 0.07793(12) 0.57357(8)
F4 F 0.98359(8) 0.15722(11) 0.75768(8)
F5 F 0.91630(7) 0.40311(11) 0.82344(6)
N1 N 0.83915(11) 0.80242(15) 0.88708(9)
N2 N 0.65207(10) 0.60222(14) 0.74192(8)
C1 C 0.71940(13) 0.80034(19) 0.87391(11)
H1 H 0.69870 0.90120 0.88960
H2 H 0.70960 0.72810 0.91920
C2 C 0.63750(13) 0.75875(17) 0.77637(11)
H3 H 0.64510 0.83360 0.73150
H4 H 0.55950 0.76700 0.77490
C3 C 0.74970(12) 0.60851(17) 0.70786(10)
H5 H 0.73060 0.68240 0.65600
H6 H 0.81800 0.64570 0.75990
C4 C 0.77792(12) 0.46115(17) 0.67405(10)
C5 C 0.72883(12) 0.41742(18) 0.58088(10)
C6 C 0.76134(14) 0.29034(19) 0.54681(11)
C7 C 0.84661(14) 0.20139(18) 0.60614(13)
C8 C 0.89797(13) 0.24104(18) 0.69933(12)
C9 C 0.86332(12) 0.36804(18) 0.73217(11)
C10 C 0.86522(15) 0.9335(2) 0.84254(13)
H7 H 0.94580 0.93260 0.85250
H8 H 0.84800 1.02510 0.87010
H9 H 0.81940 0.93140 0.77500
C11 C 0.90982(16) 0.8002(2) 0.98749(12)
H10 H 0.89130 0.71130 1.01650
H11 H 0.89560 0.89120 1.01730
H12 H 0.98990 0.79670 0.99590
C12 C 0.54335(12) 0.56431(18) 0.66197(11)
H13 H 0.52860 0.63910 0.61190
H14 H 0.48090 0.56470 0.68430
H15 H 0.54960 0.46440 0.63750
C13 C 0.67285(13) 0.48633(17) 0.81735(11)
H16 H 0.74360 0.50960 0.87020
H17 H 0.67870 0.38680 0.79220
H18 H 0.60980 0.48680 0.83900
O1 O 0.37592(14) 0.13815(16) 0.45906(10)
H19 H 0.385(2) 0.059(2) 0.4308(17)
H20 H 0.4354(17) 0.142(3) 0.5078(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
F1 C5 1.346 1_555 1_555
F2 C6 1.345 1_555 1_555
F3 C7 1.335 1_555 1_555
F4 C8 1.345 1_555 1_555
F5 C9 1.344 1_555 1_555
N1 C1 1.463 1_555 1_555
N2 C2 1.526 1_555 1_555
C1 H1 0.990 1_555 1_555
H2 C1 0.990 1_555 1_555
C2 C1 1.513 1_555 1_555
H3 C2 0.990 1_555 1_555
H4 C2 0.989 1_555 1_555
C3 N2 1.525 1_555 1_555
H5 C3 0.990 1_555 1_555
H6 C3 0.990 1_555 1_555
C4 C3 1.503 1_555 1_555
C5 C4 1.384 1_555 1_555
C6 C5 1.374 1_555 1_555
C7 C6 1.374 1_555 1_555
C8 C7 1.377 1_555 1_555
C9 C4 1.390 1_555 1_555
C10 N1 1.453 1_555 1_555
H7 C10 0.980 1_555 1_555
H8 C10 0.981 1_555 1_555
H9 C10 0.980 1_555 1_555
C11 N1 1.464 1_555 1_555
H10 C11 0.980 1_555 1_555
H11 C11 0.980 1_555 1_555
H12 C11 0.980 1_555 1_555
C12 N2 1.501 1_555 1_555
H13 C12 0.980 1_555 1_555
H14 C12 0.980 1_555 1_555
H15 C12 0.980 1_555 1_555
C13 N2 1.498 1_555 1_555
H16 C13 0.980 1_555 1_555
H17 C13 0.980 1_555 1_555
H18 C13 0.981 1_555 1_555
O1 H19 0.858 1_555 1_555
H20 O1 0.841 1_555 1_555
C8 C9 1.377 1_555 1_555
#END

data_CSD_CIF_SOKTUI
_audit_creation_date 2009-09-01
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD SOKTUI
_database_code_depnum_ccdc_archive 'CCDC 690425'
_chemical_formula_sum 'C40 H38 Cl4 N8 O5 Ru1'
_chemical_formula_moiety
;
C38 H24 Cl2 N8 Ru1 2+,2(Cl1 1-),C2 H6 O1,4(H2 O1)
;
_journal_coden_Cambridge 9
_journal_volume 48
_journal_year 2009
_journal_page_first 2490
_journal_name_full 'Inorg.Chem. '
loop_
_publ_author_name
"T.Cardinaels"
"J.Ramaekers"
"K.Driesen"
"P.Nockemann"
"K.Van Hecke"
"L.Van Meervelt"
"B.Goderis"
"K.Binnemans"
_chemical_name_systematic
;
bis(2,2'-Bipyridine)-(11,12-dichlorodipyrido[3,2-a:2',3'-c]phenazine)-rutheniu
m(ii) dichloride ethanol solvate tetrahydrate
;
_cell_volume   4017.010
_exptl_crystal_colour 'red-brown'
_exptl_crystal_density_diffrn 1.577
_exptl_crystal_description 'block'
_exptl_crystal_preparation 'ethanol'
_diffrn_ambient_temperature 100
#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/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 10.4063(6)
_cell_length_b 17.9289(11)
_cell_length_c 21.8226(11)
_cell_angle_alpha 90
_cell_angle_beta 99.386(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
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C 0.6309(3) 0.2238(2) 0.40154(14)
C2 C 0.7859(3) 0.2510(2) 0.34033(15)
H1 H 0.81690 0.28180 0.31040
C3 C 0.8610(3) 0.1896(2) 0.36373(16)
H2 H 0.94040 0.17880 0.34930
C4 C 0.8188(3) 0.1448(2) 0.40796(15)
H3 H 0.86860 0.10280 0.42440
C5 C 0.7015(3) 0.16225(19) 0.42804(15)
C6 C 0.5067(3) 0.24350(19) 0.41876(14)
C7 C 0.4560(3) 0.2037(2) 0.46425(14)
C8 C 0.3343(3) 0.2247(2) 0.47814(15)
H4 H 0.29820 0.19980 0.50980
C9 C 0.2684(3) 0.2819(2) 0.44524(15)
H5 H 0.18450 0.29600 0.45300
C10 C 0.3249(3) 0.3194(2) 0.40031(14)
H6 H 0.27770 0.35880 0.37780
C11 C 0.6527(3) 0.12058(19) 0.47709(15)
C12 C 0.5313(3) 0.1415(2) 0.49531(14)
C13 C 0.5552(3) 0.04886(19) 0.56765(15)
C14 C 0.6740(3) 0.02692(19) 0.54901(14)
C15 C 0.7461(3) -0.0329(2) 0.58030(15)
H7 H 0.82500 -0.04860 0.56770
C16 C 0.7024(3) -0.06767(19) 0.62820(15)
C17 C 0.5820(3) -0.0455(2) 0.64689(15)
C18 C 0.5096(3) 0.0105(2) 0.61705(15)
H8 H 0.42890 0.02390 0.62900
C19 C 0.6630(3) 0.3549(2) 0.21618(15)
C20 C 0.7583(3) 0.4485(2) 0.28262(15)
H9 H 0.75890 0.47800 0.31890
C21 C 0.8506(4) 0.4622(2) 0.24499(16)
H10 H 0.91340 0.50060 0.25520
C22 C 0.8504(3) 0.4190(2) 0.19203(16)
H11 H 0.91530 0.42600 0.16660
C23 C 0.7543(3) 0.3654(2) 0.17692(15)
H12 H 0.75070 0.33640 0.14030
C24 C 0.5547(3) 0.3019(2) 0.20367(15)
C25 C 0.5214(4) 0.2618(2) 0.14899(16)
H13 H 0.57590 0.26320 0.11810
C26 C 0.4083(4) 0.2198(2) 0.13975(16)
H14 H 0.38440 0.19250 0.10230
C27 C 0.3309(4) 0.2179(2) 0.18504(16)
H15 H 0.25230 0.18990 0.17920
C28 C 0.3694(3) 0.2573(2) 0.23916(15)
H16 H 0.31620 0.25560 0.27060
C29 C 0.5473(4) 0.4915(2) 0.40402(16)
C30 C 0.7204(3) 0.4143(2) 0.44536(15)
H17 H 0.76720 0.36900 0.44400
C31 C 0.7620(4) 0.4649(2) 0.49290(17)
H18 H 0.83680 0.45460 0.52290
C32 C 0.6932(4) 0.5298(2) 0.49577(17)
H19 H 0.71980 0.56500 0.52790
C33 C 0.5843(4) 0.5435(2) 0.45115(17)
H20 H 0.53540 0.58800 0.45280
C34 C 0.4362(3) 0.50090(19) 0.35403(15)
C35 C 0.3501(4) 0.5612(2) 0.34926(18)
H21 H 0.36070 0.59940 0.37990
C36 C 0.2496(4) 0.5649(2) 0.29974(19)
H22 H 0.19000 0.60540 0.29600
C37 C 0.2366(4) 0.5088(2) 0.25551(18)
H23 H 0.16910 0.51090 0.22060
C38 C 0.3235(4) 0.4499(2) 0.26295(16)
H24 H 0.31330 0.41130 0.23270
C39 C 0.0870(4) 0.3412(2) 0.09948(18)
H25 H -0.00360 0.32400 0.09930
H26 H 0.14200 0.29700 0.09520
C40 C 0.0916(4) 0.3941(3) 0.0468(2)
H27 H 0.03110 0.43540 0.04940
H28 H 0.06650 0.36780 0.00730
H29 H 0.18020 0.41370 0.04920
Cl1 Cl 0.79332(8) -0.13895(5) 0.66718(4)
Cl2 Cl 0.52853(8) -0.09061(5) 0.70814(4)
Cl3 Cl 0.06746(8) 0.30274(5) 0.28097(4)
Cl4 Cl 0.76974(9) 0.22242(5) 0.05768(4)
N1 N 0.6726(3) 0.26851(16) 0.35796(12)
N2 N 0.4430(3) 0.30214(16) 0.38760(12)
N3 N 0.7227(3) 0.06336(16) 0.50317(12)
N4 N 0.4829(3) 0.10605(17) 0.53946(13)
N5 N 0.6675(3) 0.39477(16) 0.26944(12)
N6 N 0.4790(3) 0.29809(16) 0.24931(12)
N7 N 0.6162(3) 0.42730(17) 0.40124(12)
N8 N 0.4215(3) 0.44463(16) 0.31110(13)
O1 O 0.1340(3) 0.37940(18) 0.15646(13)
H30 H 0.110(5) 0.356(3) 0.1864(17)
O2 O 0.0346(3) 0.41871(18) 0.39399(13)
H31 H 0.039(5) 0.394(2) 0.3616(13)
H32 H 0.019(5) 0.390(2) 0.4222(15)
O3 O 0.0806(3) 0.06404(19) 0.11448(15)
H33 H 0.053(5) 0.096(2) 0.137(2)
H34 H 0.034(5) 0.026(2) 0.113(3)
O4 O 0.0216(3) 0.15522(18) 0.00784(14)
H35 H -0.048(3) 0.175(3) 0.014(2)
H36 H 0.047(5) 0.127(2) 0.0372(17)
O5 O 0.9791(3) 0.18015(17) 0.17711(13)
H37 H 1.004(5) 0.215(2) 0.2017(19)
H38 H 0.930(4) 0.204(3) 0.1498(18)
Ru1 Ru 0.54828(2) 0.356671(14) 0.328761(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 C5 1.398 1_555 1_555
C2 H1 0.951 1_555 1_555
C3 C2 1.398 1_555 1_555
H2 C3 0.951 1_555 1_555
C4 C3 1.381 1_555 1_555
H3 C4 0.951 1_555 1_555
C5 C4 1.398 1_555 1_555
C6 C1 1.447 1_555 1_555
C7 C6 1.394 1_555 1_555
C8 C7 1.401 1_555 1_555
H4 C8 0.950 1_555 1_555
C9 C8 1.370 1_555 1_555
H5 C9 0.950 1_555 1_555
C10 C9 1.395 1_555 1_555
H6 C10 0.950 1_555 1_555
C11 C5 1.463 1_555 1_555
C12 C7 1.464 1_555 1_555
C13 C14 1.419 1_555 1_555
C14 C15 1.419 1_555 1_555
C15 H7 0.950 1_555 1_555
C16 C15 1.358 1_555 1_555
C17 C16 1.436 1_555 1_555
C18 C13 1.424 1_555 1_555
H8 C18 0.950 1_555 1_555
C19 C23 1.392 1_555 1_555
C20 H9 0.951 1_555 1_555
C21 C20 1.384 1_555 1_555
H10 C21 0.950 1_555 1_555
C22 C21 1.391 1_555 1_555
H11 C22 0.950 1_555 1_555
C23 C22 1.387 1_555 1_555
H12 C23 0.949 1_555 1_555
C24 C19 1.465 1_555 1_555
C25 C24 1.388 1_555 1_555
H13 C25 0.949 1_555 1_555
C26 C25 1.384 1_555 1_555
H14 C26 0.950 1_555 1_555
C27 C26 1.373 1_555 1_555
H15 C27 0.950 1_555 1_555
C28 C27 1.378 1_555 1_555
H16 C28 0.950 1_555 1_555
C29 C33 1.395 1_555 1_555
C30 H17 0.950 1_555 1_555
C31 C30 1.393 1_555 1_555
H18 C31 0.950 1_555 1_555
C32 C31 1.373 1_555 1_555
H19 C32 0.950 1_555 1_555
C33 C32 1.390 1_555 1_555
H20 C33 0.950 1_555 1_555
C34 C29 1.464 1_555 1_555
C35 C34 1.397 1_555 1_555
H21 C35 0.951 1_555 1_555
C36 C35 1.377 1_555 1_555
H22 C36 0.950 1_555 1_555
C37 C36 1.385 1_555 1_555
H23 C37 0.949 1_555 1_555
C38 C37 1.383 1_555 1_555
H24 C38 0.950 1_555 1_555
C39 H25 0.991 1_555 1_555
H26 C39 0.991 1_555 1_555
C40 C39 1.497 1_555 1_555
H27 C40 0.980 1_555 1_555
H28 C40 0.980 1_555 1_555
H29 C40 0.980 1_555 1_555
Cl1 C16 1.729 1_555 1_555
Cl2 C17 1.730 1_555 1_555
N1 C1 1.367 1_555 1_555
N2 C6 1.364 1_555 1_555
N3 C11 1.331 1_555 1_555
N4 C12 1.321 1_555 1_555
N5 C19 1.359 1_555 1_555
N6 C24 1.369 1_555 1_555
N7 C29 1.363 1_555 1_555
N8 C34 1.368 1_555 1_555
O1 C39 1.434 1_555 1_555
H30 O1 0.848 1_555 1_555
O2 H31 0.842 1_555 1_555
H32 O2 0.838 1_555 1_555
O3 H33 0.836 1_555 1_555
H34 O3 0.834 1_555 1_555
O4 H35 0.837 1_555 1_555
H36 O4 0.825 1_555 1_555
O5 H37 0.837 1_555 1_555
H38 O5 0.837 1_555 1_555
Ru1 N1 2.076 1_555 1_555
C2 N1 1.336 1_555 1_555
C10 N2 1.340 1_555 1_555
C11 C12 1.435 1_555 1_555
C13 N4 1.358 1_555 1_555
C14 N3 1.360 1_555 1_555
C17 C18 1.356 1_555 1_555
C20 N5 1.347 1_555 1_555
C28 N6 1.342 1_555 1_555
C30 N7 1.348 1_555 1_555
C38 N8 1.343 1_555 1_555
N2 Ru1 2.065 1_555 1_555
N5 Ru1 2.051 1_555 1_555
N6 Ru1 2.055 1_555 1_555
N7 Ru1 2.059 1_555 1_555
N8 Ru1 2.052 1_555 1_555
#END

data_CSD_CIF_SUVFOG
_audit_creation_date 2015-09-01
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD SUVFOG
_database_code_depnum_ccdc_archive 'CCDC 1421712'
_chemical_formula_sum 'C19 H26 Cl2 N2 O1'
_chemical_formula_moiety
;
C19 H26 N2 O1 2+,2(Cl1 1-)
;
_journal_coden_Cambridge 35
_journal_volume 74
_journal_year 2009
_journal_page_first 7577
_journal_name_full 'J.Org.Chem. '
loop_
_publ_author_name
"Renzhong Fu"
"Baoguo Zhao"
"Yian Shi"
_chemical_name_systematic
;
3-((2-methoxybenzyl)ammonio)-2-phenylpiperidinium dichloride
;
_cell_volume   1863.353
_exptl_crystal_colour 'colorless'
_exptl_crystal_density_diffrn 1.316
_exptl_crystal_description 'rectangular'
_diffrn_ambient_temperature 100
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.0764
_refine_ls_wR_factor_gt 0.0764
_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 6.7519(8)
_cell_length_b 11.0762(14)
_cell_length_c 24.916(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 0.66626(13) 1.25888(8) 0.89169(3)
Cl2 Cl 0.85204(14) 0.90590(8) 0.77428(3)
N1 N 0.3129(4) 1.2481(3) 0.81428(10)
H1 H 0.300(8) 1.308(5) 0.781(2)
H2 H 0.454(8) 1.257(5) 0.8376(18)
N2 N 0.5175(5) 1.0018(3) 0.85072(11)
H3 H 0.611(7) 0.999(4) 0.8223(16)
H4 H 0.545(6) 1.062(4) 0.8739(15)
C1 C 0.5346(5) 0.8810(3) 0.87963(13)
H5 H 0.40710 0.86290 0.89750
H6 H 0.55950 0.81680 0.85280
O1 O 0.5117(4) 1.0201(3) 0.96832(9)
C2 C 0.1488(5) 1.2647(3) 0.85414(13)
H7 H 0.01920 1.25970 0.83570
H8 H 0.15950 1.34540 0.87100
C3 C 0.1619(6) 1.1674(3) 0.89692(13)
H9 H 0.04940 1.17590 0.92210
H10 H 0.28610 1.17760 0.91750
C4 C 0.1577(6) 1.0418(3) 0.87166(12)
H11 H 0.17860 0.98100 0.90020
H12 H 0.02470 1.02780 0.85620
C5 C 0.3127(5) 1.0227(3) 0.82788(12)
H13 H 0.27470 0.94770 0.80810
C6 C 0.3052(5) 1.1274(3) 0.78721(12)
H14 H 0.17160 1.12260 0.77000
C7 C 0.4534(5) 1.1215(4) 0.74152(13)
C8 C 0.4066(6) 1.0504(3) 0.69751(13)
H15 H 0.28560 1.00660 0.69690
C9 C 0.5363(6) 1.0430(4) 0.65439(14)
H16 H 0.50220 0.99560 0.62400
C10 C 0.7146(6) 1.1041(4) 0.65543(14)
H17 H 0.80400 1.09760 0.62610
C11 C 0.7626(6) 1.1752(4) 0.69948(14)
H18 H 0.88450 1.21810 0.70010
C12 C 0.6332(6) 1.1839(3) 0.74263(13)
H19 H 0.66680 1.23220 0.77280
C13 C 0.6961(5) 0.8791(3) 0.92049(13)
C14 C 0.8578(6) 0.8020(3) 0.91633(14)
H20 H 0.86920 0.74970 0.88630
C15 C 1.0041(6) 0.8010(4) 0.95615(16)
H21 H 1.11110 0.74550 0.95400
C16 C 0.9926(7) 0.8802(4) 0.99817(15)
H22 H 1.09490 0.88110 1.02430
C17 C 0.8341(7) 0.9592(4) 1.00323(14)
H23 H 0.82890 1.01500 1.03210
C18 C 0.6832(6) 0.9552(3) 0.96538(13)
C19 C 0.4846(8) 1.0988(4) 1.01347(15)
H24 H 0.35610 1.13950 1.01050
H25 H 0.59060 1.15930 1.01400
H26 H 0.48870 1.05150 1.04670
loop_
_geom_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 1.066 1_555 1_555
H2 N1 1.120 1_555 1_555
N2 H3 0.949 1_555 1_555
H4 N2 0.901 1_555 1_555
C1 N2 1.524 1_555 1_555
H5 C1 0.990 1_555 1_555
H6 C1 0.990 1_555 1_555
O1 C18 1.365 1_555 1_555
C2 N1 1.499 1_555 1_555
H7 C2 0.990 1_555 1_555
H8 C2 0.990 1_555 1_555
C3 C2 1.518 1_555 1_555
H9 C3 0.990 1_555 1_555
H10 C3 0.989 1_555 1_555
C4 C3 1.527 1_555 1_555
H11 C4 0.989 1_555 1_555
H12 C4 0.989 1_555 1_555
C5 N2 1.513 1_555 1_555
H13 C5 0.999 1_555 1_555
C6 N1 1.498 1_555 1_555
H14 C6 1.000 1_555 1_555
C7 C6 1.517 1_555 1_555
C8 C7 1.387 1_555 1_555
H15 C8 0.950 1_555 1_555
C9 C8 1.388 1_555 1_555
H16 C9 0.950 1_555 1_555
C10 C9 1.381 1_555 1_555
H17 C10 0.951 1_555 1_555
C11 C10 1.389 1_555 1_555
H18 C11 0.950 1_555 1_555
C12 C7 1.397 1_555 1_555
H19 C12 0.950 1_555 1_555
C13 C1 1.492 1_555 1_555
C14 C13 1.390 1_555 1_555
H20 C14 0.949 1_555 1_555
C15 C14 1.400 1_555 1_555
H21 C15 0.950 1_555 1_555
C16 C15 1.368 1_555 1_555
H22 C16 0.949 1_555 1_555
C17 C16 1.388 1_555 1_555
H23 C17 0.949 1_555 1_555
C18 C13 1.403 1_555 1_555
C19 O1 1.435 1_555 1_555
H24 C19 0.981 1_555 1_555
H25 C19 0.981 1_555 1_555
H26 C19 0.980 1_555 1_555
C4 C5 1.526 1_555 1_555
C5 C6 1.541 1_555 1_555
C11 C12 1.389 1_555 1_555
C17 C18 1.389 1_555 1_555
#END

data_CSD_CIF_TAJXEI
_audit_creation_date 2003-10-23
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD TAJXEI
_database_code_depnum_ccdc_archive 'CCDC 215852'
_chemical_formula_sum 'C159 H118 Cl1 N1 O5 W2'
_chemical_formula_moiety
;
C90 H63 O3 W1 1+,C69 H55 N1 O2 W1,Cl1 1-
;
_journal_coden_Cambridge 579
_journal_volume 22
_journal_year 2003
_journal_page_first 2259
_journal_name_full 'Organometallics '
loop_
_publ_author_name
"M.R.Lentz"
"P.E.Fanwick"
"I.P.Rothwell"
_chemical_name_systematic
;
(η⁵-3,5,6-Triphenyl-2-(cyclohexadienyl)phenolato)-(3,5,6-triphenyl-2-(pheny
lene)phenolato)-(2,3,5,6-tetraphenylphenolato)-tungsten(vi) 
(η⁶-2,3,5,6-tetraphenylphenolato)-(2,3,5,6-tetraphenylphenolato)-(4-t-butyl
pyridyl)-tungsten chloride
;
_cell_volume   6251.912
_exptl_crystal_colour 'green'
_exptl_crystal_density_diffrn 1.34
_exptl_crystal_description 'chunk'
_diffrn_ambient_temperature 150
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.052
_refine_ls_wR_factor_gt 0.052
_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 11.7261(1)
_cell_length_b 19.1182(2)
_cell_length_c 29.6646(3)
_cell_angle_alpha 87.8455(5)
_cell_angle_beta 79.6683(5)
_cell_angle_gamma 72.8854(5)
_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
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 0.178206(17) 0.111332(11) 0.337713(6)
W2 W -0.29492(2) -0.478325(12) 0.139865(7)
Cl1 Cl 0.91289(19) 0.06806(12) 0.36573(7)
O1 O 0.0484(3) 0.0811(2) 0.30620(11)
O2 O 0.0484(3) 0.1118(2) 0.39315(11)
O3 O 0.2702(3) 0.01282(19) 0.31486(11)
O4 O -0.3230(4) -0.5465(2) 0.19108(13)
O5 O -0.4007(3) -0.4687(2) 0.09322(12)
N1 N -0.2059(4) -0.5830(3) 0.10264(16)
C1 C 0.0537(4) 0.0948(3) 0.26104(16)
C2 C 0.1134(4) 0.1465(3) 0.24269(17)
C3 C 0.1214(5) 0.1630(3) 0.19624(18)
C4 C 0.0819(5) 0.1210(3) 0.16835(18)
C5 C 0.0234(5) 0.0697(3) 0.18581(17)
C6 C 0.0009(5) 0.0596(3) 0.23320(17)
C7 C 0.0344(5) 0.1486(3) 0.43257(17)
C8 C 0.1344(5) 0.1441(3) 0.45369(17)
C9 C 0.1168(5) 0.1922(3) 0.49087(18)
C10 C 0.0035(6) 0.2401(3) 0.50579(18)
C11 C -0.0980(5) 0.2407(3) 0.48805(18)
C12 C -0.0830(5) 0.1927(3) 0.45042(18)
C13 C 0.2702(5) -0.0463(3) 0.29080(17)
C14 C 0.3412(5) -0.0596(3) 0.24649(18)
C15 C 0.3495(5) -0.1230(3) 0.22310(18)
C16 C 0.2858(5) -0.1705(3) 0.24261(19)
C17 C 0.2146(5) -0.1585(3) 0.28638(19)
C18 C 0.2058(5) -0.0943(3) 0.31098(17)
C19 C -0.3644(5) -0.5195(3) 0.23443(19)
C20 C -0.3667(5) -0.4456(3) 0.2419(2)
C21 C -0.4199(5) -0.4116(3) 0.28465(19)
C22 C -0.4655(6) -0.4536(4) 0.3188(2)
C23 C -0.4570(6) -0.5263(4) 0.3130(2)
C24 C -0.4026(5) -0.5618(3) 0.2705(2)
C25 C -0.4957(5) -0.4157(3) 0.08127(19)
C26 C -0.4816(5) -0.3881(3) 0.03601(18)
C27 C -0.5786(5) -0.3346(3) 0.02229(19)
C28 C -0.6851(5) -0.3082(3) 0.05315(19)
C29 C -0.7024(5) -0.3352(3) 0.09782(19)
C30 C -0.6075(5) -0.3909(3) 0.11176(19)
C31 C -0.1544(6) -0.6470(4) 0.1216(2)
C32 C -0.0861(6) -0.7098(4) 0.0969(2)
C33 C -0.0655(5) -0.7089(3) 0.04892(19)
C34 C -0.1196(5) -0.6434(3) 0.0295(2)
C35 C -0.1871(5) -0.5832(3) 0.05723(19)
C36 C 0.1607(5) 0.1798(3) 0.27654(17)
C37 C 0.0707(5) 0.2205(3) 0.31446(18)
C38 C 0.1111(5) 0.2413(3) 0.35268(19)
C39 C 0.2335(5) 0.2133(3) 0.35522(19)
C40 C 0.3141(5) 0.1723(3) 0.31628(19)
C41 C 0.2835(5) 0.1942(3) 0.26909(18)
C42 C 0.1606(5) 0.2278(3) 0.17701(19)
C43 C 0.2368(6) 0.2244(4) 0.1349(2)
C44 C 0.2662(7) 0.2870(5) 0.1173(3)
C45 C 0.2200(8) 0.3517(5) 0.1407(3)
C46 C 0.1433(8) 0.3558(4) 0.1817(3)
C47 C 0.1143(6) 0.2944(4) 0.2001(2)
C48 C -0.1357(5) 0.0310(4) 0.1542(2)
C49 C -0.0167(5) 0.0305(3) 0.15145(18)
C50 C 0.0665(6) -0.0049(4) 0.1142(2)
C51 C 0.0313(7) -0.0365(4) 0.0794(2)
C52 C -0.0875(7) -0.0343(4) 0.0825(2)
C53 C -0.1722(6) -0.0021(4) 0.1201(2)
C54 C -0.0753(5) 0.0130(3) 0.25610(17)
C55 C -0.1762(5) 0.0465(3) 0.28973(18)
C56 C -0.2517(5) 0.0065(3) 0.3120(2)
C57 C -0.2284(6) -0.0661(4) 0.3000(2)
C58 C -0.1309(5) -0.0989(3) 0.2662(2)
C59 C -0.0546(5) -0.0600(3) 0.24472(19)
C60 C 0.2519(5) 0.0883(3) 0.43684(17)
C61 C 0.2977(5) 0.0753(3) 0.38960(16)
C62 C 0.4137(5) 0.0262(3) 0.37760(18)
C63 C 0.4775(5) -0.0145(3) 0.4090(2)
C64 C 0.4255(5) -0.0075(3) 0.45534(19)
C65 C 0.3159(5) 0.0440(3) 0.46899(18)
C66 C 0.2169(5) 0.1974(3) 0.51506(18)
C67 C 0.1946(6) 0.2031(3) 0.56294(19)
C68 C 0.2839(7) 0.2094(4) 0.5864(2)
C69 C 0.3950(6) 0.2102(4) 0.5630(2)
C70 C 0.4185(6) 0.2065(4) 0.5152(2)
C71 C 0.3301(5) 0.2001(3) 0.49180(19)
C72 C -0.2152(6) 0.2963(4) 0.5063(2)
C73 C -0.3106(6) 0.2791(4) 0.5315(3)
C74 C -0.4144(6) 0.3327(4) 0.5503(2)
C75 C -0.4245(8) 0.4045(5) 0.5458(3)
C76 C -0.3210(8) 0.4256(5) 0.5234(4)
C77 C -0.2166(8) 0.3708(5) 0.5033(3)
C78 C -0.1863(5) 0.1873(3) 0.42894(18)
C79 C -0.2182(6) 0.2301(4) 0.3917(2)
C80 C -0.3098(6) 0.2223(4) 0.3698(2)
C81 C -0.3681(6) 0.1717(4) 0.3853(2)
C82 C -0.3383(6) 0.1284(4) 0.4225(2)
C83 C -0.2477(5) 0.1369(3) 0.44391(19)
C84 C 0.4080(4) -0.0072(3) 0.22591(17)
C85 C 0.4994(5) 0.0055(3) 0.24568(18)
C86 C 0.5662(5) 0.0499(3) 0.2252(2)
C87 C 0.5447(5) 0.0820(3) 0.1839(2)
C88 C 0.4542(5) 0.0704(3) 0.1635(2)
C89 C 0.3861(5) 0.0260(3) 0.18443(19)
C90 C 0.4305(5) -0.1445(3) 0.17748(19)
C91 C 0.5521(6) -0.1460(3) 0.1701(2)
C92 C 0.6253(7) -0.1645(4) 0.1274(2)
C93 C 0.5794(7) -0.1835(4) 0.0918(2)
C94 C 0.4611(9) -0.1845(4) 0.0994(2)
C95 C 0.3867(7) -0.1646(4) 0.1420(2)
C96 C 0.1580(5) -0.2161(3) 0.3059(2)
C97 C 0.0992(5) -0.2470(3) 0.2780(2)
C98 C 0.0505(6) -0.3022(4) 0.2942(3)
C99 C 0.0599(7) -0.3297(4) 0.3372(3)
C100 C 0.1196(6) -0.3004(4) 0.3645(2)
C101 C 0.1677(6) -0.2440(3) 0.3489(2)
C102 C 0.1320(5) -0.0795(3) 0.35821(17)
C103 C 0.0104(5) -0.0781(3) 0.36621(19)
C104 C -0.0580(6) -0.0661(3) 0.4099(2)
C105 C -0.0043(6) -0.0562(3) 0.4470(2)
C106 C 0.1152(6) -0.0568(3) 0.43936(19)
C107 C 0.1832(5) -0.0681(3) 0.39521(18)
C108 C -0.3051(6) -0.4172(3) 0.2010(2)
C109 C -0.1751(5) -0.4558(3) 0.1886(2)
C110 C -0.1165(6) -0.4588(4) 0.1434(2)
C111 C -0.1770(6) -0.4109(4) 0.1110(2)
C112 C -0.2945(6) -0.3619(3) 0.1263(2)
C113 C -0.3624(6) -0.3649(3) 0.1701(2)
C114 C -0.4233(6) -0.3355(3) 0.29438(19)
C115 C -0.3302(7) -0.3059(4) 0.2773(2)
C116 C -0.3394(7) -0.2343(4) 0.2867(2)
C117 C -0.4410(7) -0.1907(4) 0.3141(2)
C118 C -0.5314(7) -0.2191(4) 0.3322(3)
C119 C -0.5255(6) -0.2909(4) 0.3229(2)
C120 C -0.4986(8) -0.5671(4) 0.3542(2)
C121 C -0.4292(9) -0.5865(6) 0.3884(3)
C122 C -0.4669(13) -0.6193(7) 0.4288(4)
C123 C -0.5728(17) -0.6356(6) 0.4340(4)
C124 C -0.6392(19) -0.6217(10) 0.4022(5)
C125 C -0.6084(17) -0.5767(14) 0.3615(4)
C126 C -0.3747(5) -0.6420(3) 0.2611(2)
C127 C -0.4627(6) -0.6778(4) 0.2625(2)
C128 C -0.4287(6) -0.7516(4) 0.2499(3)
C129 C -0.3092(6) -0.7895(4) 0.2368(2)
C130 C -0.2215(6) -0.7553(3) 0.2362(2)
C131 C -0.2544(5) -0.6822(3) 0.2486(2)
C132 C -0.3626(5) -0.4157(3) 0.00486(19)
C133 C -0.3321(6) -0.4784(3) -0.0218(2)
C134 C -0.2167(6) -0.5047(4) -0.0484(2)
C135 C -0.1616(6) -0.4056(5) -0.0215(2)
C136 C -0.1327(6) -0.4688(5) -0.0469(2)
C137 C -0.2754(6) -0.3797(4) 0.0038(2)
C138 C -0.5745(5) -0.3059(3) -0.02611(19)
C139 C -0.5660(5) -0.3511(3) -0.06223(19)
C140 C -0.5740(6) -0.3238(4) -0.1058(2)
C141 C -0.5913(7) -0.2499(4) -0.1132(2)
C142 C -0.5987(7) -0.2041(4) -0.0773(2)
C143 C -0.5897(7) -0.2318(4) -0.0337(2)
C144 C -0.8251(5) -0.3048(3) 0.12678(19)
C145 C -0.8815(5) -0.2299(3) 0.12883(19)
C146 C -0.9980(5) -0.1993(4) 0.1517(2)
C147 C -1.0621(6) -0.2448(4) 0.1738(2)
C148 C -1.0094(6) -0.3197(4) 0.1729(2)
C149 C -0.8908(5) -0.3498(4) 0.1496(2)
C150 C -0.6247(5) -0.4260(3) 0.15732(19)
C151 C -0.6545(5) -0.3858(4) 0.19828(19)
C152 C -0.6810(6) -0.4191(4) 0.2394(2)
C153 C -0.6787(6) -0.4905(4) 0.2408(2)
C154 C -0.6472(6) -0.5325(4) 0.2002(2)
C155 C -0.6181(6) -0.5002(3) 0.1590(2)
C156 C 0.0106(6) -0.7765(4) 0.0208(2)
C157 C -0.0525(8) -0.8360(4) 0.0289(3)
C158 C 0.0344(7) -0.7604(4) -0.0311(2)
C159 C 0.1365(6) -0.8051(4) 0.0346(2)
H1 H 0.09530 0.12770 0.13680
H2 H -0.00500 0.27370 0.52890
H3 H 0.29060 -0.21180 0.22600
H4 H -0.50380 -0.43120 0.34710
H5 H -0.74780 -0.27110 0.04400
H6 H -0.16570 -0.64910 0.15340
H7 H -0.05370 -0.75250 0.11210
H8 H -0.11070 -0.63960 -0.00220
H9 H -0.22150 -0.54000 0.04290
H10 H -0.01160 0.23260 0.31350
H11 H 0.05740 0.27260 0.37540
H12 H 0.26260 0.22090 0.38120
H13 H 0.38220 0.13400 0.31990
H14 H 0.27730 0.24520 0.26280
H15 H 0.34090 0.16340 0.24490
H16 H 0.26810 0.18050 0.11840
H17 H 0.31810 0.28420 0.08930
H18 H 0.24030 0.39310 0.12890
H19 H 0.11030 0.40040 0.19740
H20 H 0.06300 0.29800 0.22830
H21 H -0.19300 0.05380 0.17920
H22 H 0.14780 -0.00760 0.11220
H23 H 0.08840 -0.05900 0.05430
H24 H -0.11130 -0.05460 0.05910
H25 H -0.25230 -0.00230 0.12280
H26 H -0.19280 0.09570 0.29720
H27 H -0.31700 0.02870 0.33470
H28 H -0.27830 -0.09310 0.31470
H29 H -0.11660 -0.14760 0.25790
H30 H 0.01120 -0.08300 0.22240
H31 H 0.44940 0.02090 0.34680
H32 H 0.55450 -0.04640 0.39950
H33 H 0.46460 -0.03740 0.47680
H34 H 0.28280 0.05000 0.50000
H35 H 0.11930 0.20280 0.57930
H36 H 0.26790 0.21300 0.61820
H37 H 0.45490 0.21330 0.57890
H38 H 0.49340 0.20820 0.49920
H39 H 0.34640 0.19760 0.46000
H40 H -0.30640 0.23010 0.53640
H41 H -0.47950 0.31880 0.56660
H42 H -0.49700 0.43960 0.55700
H43 H -0.32280 0.47460 0.52220
H44 H -0.14890 0.38330 0.48820
H45 H -0.17790 0.26440 0.38120
H46 H -0.33090 0.25140 0.34500
H47 H -0.42870 0.16600 0.37070
H48 H -0.37870 0.09410 0.43290
H49 H -0.22770 0.10810 0.46890
H50 H 0.51550 -0.01650 0.27330
H51 H 0.62590 0.05830 0.23920
H52 H 0.59090 0.11140 0.16970
H53 H 0.43910 0.09240 0.13580
H54 H 0.32530 0.01840 0.17070
H55 H 0.58470 -0.13430 0.19410
H56 H 0.70570 -0.16410 0.12290
H57 H 0.62770 -0.19550 0.06310
H58 H 0.42990 -0.19880 0.07570
H59 H 0.30630 -0.16500 0.14630
H60 H 0.09340 -0.23000 0.24850
H61 H 0.01040 -0.32130 0.27560
H62 H 0.02690 -0.36720 0.34790
H63 H 0.12740 -0.31890 0.39360
H64 H 0.20690 -0.22490 0.36780
H65 H -0.02520 -0.08540 0.34190
H66 H -0.13920 -0.06460 0.41470
H67 H -0.04940 -0.04920 0.47650
H68 H 0.15070 -0.04980 0.46380
H69 H 0.26370 -0.06800 0.39040
H70 H -0.13170 -0.47830 0.21120
H71 H -0.03970 -0.49120 0.13430
H72 H -0.13990 -0.41180 0.08050
H73 H -0.32800 -0.32630 0.10630
H74 H -0.44100 -0.33440 0.17870
H75 H -0.26040 -0.33490 0.25910
H76 H -0.27630 -0.21530 0.27450
H77 H -0.44730 -0.14210 0.32010
H78 H -0.59910 -0.19000 0.35130
H79 H -0.58910 -0.30930 0.33550
H80 H -0.35440 -0.57730 0.38420
H81 H -0.42000 -0.62970 0.45180
H82 H -0.59880 -0.65720 0.46090
H83 H -0.70580 -0.63960 0.40450
H84 H -0.66380 -0.55640 0.34230
H85 H -0.54410 -0.65260 0.27190
H86 H -0.48780 -0.77520 0.25030
H87 H -0.28740 -0.83860 0.22820
H88 H -0.14020 -0.78120 0.22750
H89 H -0.19430 -0.65950 0.24860
H90 H -0.38900 -0.50350 -0.02210
H91 H -0.19740 -0.54620 -0.06700
H92 H -0.10450 -0.38060 -0.02160
H93 H -0.05460 -0.48760 -0.06330
H94 H -0.29490 -0.33660 0.02080
H95 H -0.55470 -0.40080 -0.05730
H96 H -0.56770 -0.35510 -0.13000
H97 H -0.59790 -0.23110 -0.14230
H98 H -0.60990 -0.15440 -0.08230
H99 H -0.59380 -0.20090 -0.00970
H100 H -0.83880 -0.19910 0.11410
H101 H -1.03310 -0.14890 0.15220
H102 H -1.14090 -0.22480 0.18940
H103 H -1.05280 -0.35010 0.18780
H104 H -0.85550 -0.40020 0.14920
H105 H -0.65650 -0.33680 0.19790
H106 H -0.70080 -0.39200 0.26660
H107 H -0.69800 -0.51170 0.26870
H108 H -0.64600 -0.58140 0.20100
H109 H -0.59380 -0.52810 0.13210
H110 H -0.06470 -0.84670 0.06100
H111 H -0.00320 -0.87940 0.01190
H112 H -0.12950 -0.81940 0.01900
H113 H -0.04020 -0.74930 -0.04270
H114 H 0.09180 -0.80250 -0.04710
H115 H 0.06640 -0.71930 -0.03570
H116 H 0.17610 -0.76740 0.03040
H117 H 0.18440 -0.84690 0.01580
H118 H 0.12750 -0.81890 0.06620
loop_
_geom_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 O1 2.143 1_555 1_555
W2 O4 2.010 1_555 1_555
O1 C1 1.349 1_555 1_555
O2 W1 2.029 1_555 1_555
O3 W1 1.951 1_555 1_555
O4 C19 1.354 1_555 1_555
O5 W2 1.987 1_555 1_555
N1 W2 2.199 1_555 1_555
C1 C2 1.412 1_555 1_555
C2 C3 1.395 1_555 1_555
C3 C4 1.396 1_555 1_555
C4 C5 1.390 1_555 1_555
C5 C6 1.400 1_555 1_555
C6 C1 1.410 1_555 1_555
C7 O2 1.347 1_555 1_555
C8 C7 1.405 1_555 1_555
C9 C8 1.410 1_555 1_555
C10 C9 1.380 1_555 1_555
C11 C10 1.382 1_555 1_555
C12 C7 1.405 1_555 1_555
C13 O3 1.359 1_555 1_555
C14 C13 1.412 1_555 1_555
C15 C14 1.389 1_555 1_555
C16 C15 1.386 1_555 1_555
C17 C16 1.399 1_555 1_555
C18 C13 1.405 1_555 1_555
C19 C20 1.430 1_555 1_555
C20 C21 1.400 1_555 1_555
C21 C22 1.398 1_555 1_555
C22 C23 1.379 1_555 1_555
C23 C24 1.406 1_555 1_555
C24 C19 1.406 1_555 1_555
C25 O5 1.358 1_555 1_555
C26 C25 1.424 1_555 1_555
C27 C26 1.398 1_555 1_555
C28 C27 1.381 1_555 1_555
C29 C28 1.406 1_555 1_555
C30 C25 1.415 1_555 1_555
C31 N1 1.347 1_555 1_555
C32 C31 1.382 1_555 1_555
C33 C32 1.401 1_555 1_555
C34 C33 1.383 1_555 1_555
C35 N1 1.325 1_555 1_555
C36 W1 2.201 1_555 1_555
C37 W1 2.253 1_555 1_555
C38 W1 2.408 1_555 1_555
C39 W1 2.331 1_555 1_555
C40 W1 2.231 1_555 1_555
C41 C36 1.521 1_555 1_555
C42 C3 1.503 1_555 1_555
C43 C42 1.391 1_555 1_555
C44 C43 1.398 1_555 1_555
C45 C44 1.357 1_555 1_555
C46 C45 1.367 1_555 1_555
C47 C42 1.382 1_555 1_555
C48 C49 1.380 1_555 1_555
C49 C5 1.503 1_555 1_555
C50 C49 1.383 1_555 1_555
C51 C50 1.396 1_555 1_555
C52 C51 1.368 1_555 1_555
C53 C48 1.403 1_555 1_555
C54 C6 1.503 1_555 1_555
C55 C54 1.409 1_555 1_555
C56 C55 1.398 1_555 1_555
C57 C56 1.381 1_555 1_555
C58 C57 1.386 1_555 1_555
C59 C54 1.388 1_555 1_555
C60 C8 1.488 1_555 1_555
C61 W1 2.221 1_555 1_555
C62 C61 1.399 1_555 1_555
C63 C62 1.373 1_555 1_555
C64 C63 1.394 1_555 1_555
C65 C60 1.418 1_555 1_555
C66 C9 1.510 1_555 1_555
C67 C66 1.400 1_555 1_555
C68 C67 1.392 1_555 1_555
C69 C68 1.366 1_555 1_555
C70 C69 1.396 1_555 1_555
C71 C66 1.396 1_555 1_555
C72 C11 1.493 1_555 1_555
C73 C72 1.348 1_555 1_555
C74 C73 1.381 1_555 1_555
C75 C74 1.346 1_555 1_555
C76 C75 1.434 1_555 1_555
C77 C72 1.419 1_555 1_555
C78 C12 1.496 1_555 1_555
C79 C78 1.389 1_555 1_555
C80 C79 1.396 1_555 1_555
C81 C80 1.363 1_555 1_555
C82 C81 1.387 1_555 1_555
C83 C78 1.380 1_555 1_555
C84 C14 1.495 1_555 1_555
C85 C84 1.393 1_555 1_555
C86 C85 1.373 1_555 1_555
C87 C86 1.380 1_555 1_555
C88 C87 1.386 1_555 1_555
C89 C84 1.393 1_555 1_555
C90 C15 1.501 1_555 1_555
C91 C90 1.395 1_555 1_555
C92 C91 1.390 1_555 1_555
C93 C92 1.373 1_555 1_555
C94 C93 1.371 1_555 1_555
C95 C90 1.364 1_555 1_555
C96 C17 1.494 1_555 1_555
C97 C96 1.411 1_555 1_555
C98 C97 1.374 1_555 1_555
C99 C98 1.372 1_555 1_555
C100 C99 1.389 1_555 1_555
C101 C96 1.375 1_555 1_555
C102 C18 1.498 1_555 1_555
C103 C102 1.395 1_555 1_555
C104 C103 1.385 1_555 1_555
C105 C104 1.406 1_555 1_555
C106 C105 1.375 1_555 1_555
C107 C102 1.394 1_555 1_555
C108 W2 2.161 1_555 1_555
C109 W2 2.320 1_555 1_555
C110 W2 2.251 1_555 1_555
C111 W2 2.202 1_555 1_555
C112 W2 2.248 1_555 1_555
C113 W2 2.239 1_555 1_555
C114 C21 1.482 1_555 1_555
C115 C114 1.383 1_555 1_555
C116 C115 1.376 1_555 1_555
C117 C116 1.376 1_555 1_555
C118 C117 1.349 1_555 1_555
C119 C114 1.403 1_555 1_555
C120 C23 1.509 1_555 1_555
C121 C120 1.385 1_555 1_555
C122 C121 1.393 1_555 1_555
C123 C122 1.348 1_555 1_555
C124 C123 1.300 1_555 1_555
C125 C120 1.332 1_555 1_555
C126 C24 1.497 1_555 1_555
C127 C126 1.390 1_555 1_555
C128 C127 1.394 1_555 1_555
C129 C128 1.367 1_555 1_555
C130 C129 1.369 1_555 1_555
C131 C126 1.383 1_555 1_555
C132 C26 1.490 1_555 1_555
C133 C132 1.381 1_555 1_555
C134 C133 1.397 1_555 1_555
C135 C136 1.371 1_555 1_555
C136 C134 1.364 1_555 1_555
C137 C132 1.386 1_555 1_555
C138 C27 1.515 1_555 1_555
C139 C138 1.373 1_555 1_555
C140 C139 1.384 1_555 1_555
C141 C140 1.382 1_555 1_555
C142 C141 1.379 1_555 1_555
C143 C138 1.390 1_555 1_555
C144 C29 1.499 1_555 1_555
C145 C144 1.388 1_555 1_555
C146 C145 1.377 1_555 1_555
C147 C146 1.384 1_555 1_555
C148 C147 1.382 1_555 1_555
C149 C144 1.397 1_555 1_555
C150 C30 1.494 1_555 1_555
C151 C150 1.396 1_555 1_555
C152 C151 1.383 1_555 1_555
C153 C152 1.357 1_555 1_555
C154 C153 1.404 1_555 1_555
C155 C150 1.397 1_555 1_555
C156 C33 1.516 1_555 1_555
C157 C156 1.520 1_555 1_555
C158 C156 1.550 1_555 1_555
C159 C156 1.540 1_555 1_555
H1 C4 0.931 1_555 1_555
H2 C10 0.929 1_555 1_555
H3 C16 0.929 1_555 1_555
H4 C22 0.932 1_555 1_555
H5 C28 0.931 1_555 1_555
H6 C31 0.930 1_555 1_555
H7 C32 0.930 1_555 1_555
H8 C34 0.930 1_555 1_555
H9 C35 0.930 1_555 1_555
H10 C37 0.929 1_555 1_555
H11 C38 0.930 1_555 1_555
H12 C39 0.929 1_555 1_555
H13 C40 0.931 1_555 1_555
H14 C41 0.970 1_555 1_555
H15 C41 0.970 1_555 1_555
H16 C43 0.929 1_555 1_555
H17 C44 0.931 1_555 1_555
H18 C45 0.930 1_555 1_555
H19 C46 0.930 1_555 1_555
H20 C47 0.931 1_555 1_555
H21 C48 0.930 1_555 1_555
H22 C50 0.931 1_555 1_555
H23 C51 0.929 1_555 1_555
H24 C52 0.929 1_555 1_555
H25 C53 0.929 1_555 1_555
H26 C55 0.930 1_555 1_555
H27 C56 0.930 1_555 1_555
H28 C57 0.932 1_555 1_555
H29 C58 0.931 1_555 1_555
H30 C59 0.931 1_555 1_555
H31 C62 0.930 1_555 1_555
H32 C63 0.930 1_555 1_555
H33 C64 0.930 1_555 1_555
H34 C65 0.929 1_555 1_555
H35 C67 0.930 1_555 1_555
H36 C68 0.929 1_555 1_555
H37 C69 0.930 1_555 1_555
H38 C70 0.929 1_555 1_555
H39 C71 0.928 1_555 1_555
H40 C73 0.931 1_555 1_555
H41 C74 0.930 1_555 1_555
H42 C75 0.929 1_555 1_555
H43 C76 0.930 1_555 1_555
H44 C77 0.930 1_555 1_555
H45 C79 0.930 1_555 1_555
H46 C80 0.930 1_555 1_555
H47 C81 0.929 1_555 1_555
H48 C82 0.930 1_555 1_555
H49 C83 0.929 1_555 1_555
H50 C85 0.931 1_555 1_555
H51 C86 0.929 1_555 1_555
H52 C87 0.931 1_555 1_555
H53 C88 0.931 1_555 1_555
H54 C89 0.930 1_555 1_555
H55 C91 0.929 1_555 1_555
H56 C92 0.930 1_555 1_555
H57 C93 0.929 1_555 1_555
H58 C94 0.932 1_555 1_555
H59 C95 0.931 1_555 1_555
H60 C97 0.929 1_555 1_555
H61 C98 0.932 1_555 1_555
H62 C99 0.931 1_555 1_555
H63 C100 0.930 1_555 1_555
H64 C101 0.930 1_555 1_555
H65 C103 0.929 1_555 1_555
H66 C104 0.929 1_555 1_555
H67 C105 0.930 1_555 1_555
H68 C106 0.930 1_555 1_555
H69 C107 0.930 1_555 1_555
H70 C109 0.930 1_555 1_555
H71 C110 0.930 1_555 1_555
H72 C111 0.929 1_555 1_555
H73 C112 0.930 1_555 1_555
H74 C113 0.930 1_555 1_555
H75 C115 0.930 1_555 1_555
H76 C116 0.929 1_555 1_555
H77 C117 0.932 1_555 1_555
H78 C118 0.929 1_555 1_555
H79 C119 0.930 1_555 1_555
H80 C121 0.930 1_555 1_555
H81 C122 0.931 1_555 1_555
H82 C123 0.929 1_555 1_555
H83 C124 0.932 1_555 1_555
H84 C125 0.930 1_555 1_555
H85 C127 0.930 1_555 1_555
H86 C128 0.930 1_555 1_555
H87 C129 0.930 1_555 1_555
H88 C130 0.930 1_555 1_555
H89 C131 0.930 1_555 1_555
H90 C133 0.931 1_555 1_555
H91 C134 0.931 1_555 1_555
H92 C135 0.930 1_555 1_555
H93 C136 0.930 1_555 1_555
H94 C137 0.930 1_555 1_555
H95 C139 0.930 1_555 1_555
H96 C140 0.931 1_555 1_555
H97 C141 0.930 1_555 1_555
H98 C142 0.930 1_555 1_555
H99 C143 0.928 1_555 1_555
H100 C145 0.930 1_555 1_555
H101 C146 0.929 1_555 1_555
H102 C147 0.931 1_555 1_555
H103 C148 0.931 1_555 1_555
H104 C149 0.930 1_555 1_555
H105 C151 0.930 1_555 1_555
H106 C152 0.931 1_555 1_555
H107 C153 0.928 1_555 1_555
H108 C154 0.930 1_555 1_555
H109 C155 0.929 1_555 1_555
H110 C157 0.961 1_555 1_555
H111 C157 0.960 1_555 1_555
H112 C157 0.960 1_555 1_555
H113 C158 0.960 1_555 1_555
H114 C158 0.960 1_555 1_555
H115 C158 0.961 1_555 1_555
H116 C159 0.959 1_555 1_555
H117 C159 0.960 1_555 1_555
H118 C159 0.960 1_555 1_555
C2 C36 1.475 1_555 1_555
C11 C12 1.425 1_555 1_555
C17 C18 1.420 1_555 1_555
C20 C108 1.468 1_555 1_555
C29 C30 1.406 1_555 1_555
C34 C35 1.389 1_555 1_555
C36 C37 1.463 1_555 1_555
C37 C38 1.416 1_555 1_555
C38 C39 1.391 1_555 1_555
C39 C40 1.443 1_555 1_555
C40 C41 1.520 1_555 1_555
C46 C47 1.383 1_555 1_555
C52 C53 1.380 1_555 1_555
C58 C59 1.382 1_555 1_555
C60 C61 1.411 1_555 1_555
C64 C65 1.372 1_555 1_555
C70 C71 1.382 1_555 1_555
C76 C77 1.408 1_555 1_555
C82 C83 1.382 1_555 1_555
C88 C89 1.388 1_555 1_555
C94 C95 1.396 1_555 1_555
C100 C101 1.386 1_555 1_555
C106 C107 1.394 1_555 1_555
C108 C113 1.431 1_555 1_555
C108 C109 1.470 1_555 1_555
C109 C110 1.388 1_555 1_555
C110 C111 1.436 1_555 1_555
C111 C112 1.425 1_555 1_555
C112 C113 1.406 1_555 1_555
C118 C119 1.390 1_555 1_555
C124 C125 1.509 1_555 1_555
C130 C131 1.381 1_555 1_555
C135 C137 1.367 1_555 1_555
C142 C143 1.389 1_555 1_555
C148 C149 1.399 1_555 1_555
C154 C155 1.382 1_555 1_555
#END

data_CSD_CIF_VECJIY
_audit_creation_date 2012-10-16
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD VECJIY
_database_code_depnum_ccdc_archive 'CCDC 855941'
_chemical_formula_sum 'C46 H51 Cl1 F15 N7 O6'
_chemical_formula_moiety
;
C30 H15 F15 N6 O6,Cl1 1-,C16 H36 N1 1+
;
_journal_coden_Cambridge 1290
_journal_year 2012
_journal_page_first 3456
_journal_name_full 'Eur.J.Inorg.Chem. '
loop_
_publ_author_name
"R.Dutta"
"P.Ghosh"
_chemical_name_systematic
;
Tetra-n-butylammonium chloride 
N,N',N''-((2,4,6-trioxo-1,3,5-triazinane-1,3,5-triyl)triethane-2,1-diyl)tris(2
,3,4,5,6-pentafluorobenzamide)
;
_cell_volume   2572.383
_exptl_crystal_colour 'colorless'
_exptl_crystal_density_diffrn 1.444
_exptl_crystal_description 'block'
_diffrn_ambient_temperature 120
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.0501
_refine_ls_wR_factor_gt 0.0501
_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 10.852(3)
_cell_length_b 14.587(4)
_cell_length_c 16.679(4)
_cell_angle_alpha 96.808(6)
_cell_angle_beta 90.061(6)
_cell_angle_gamma 101.037(6)
_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
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Cl1 Cl 0.40898(17) 0.72858(13) 0.74061(11)
N1 N 0.1537(6) 0.7404(5) 0.2211(4)
C1 C -0.0380(8) 0.8598(6) 0.0796(5)
H1 H -0.00430 0.92380 0.10310
H2 H 0.00900 0.84660 0.03150
C2 C 0.1086(7) 0.6359(6) 0.1965(5)
H3 H 0.13340 0.60260 0.23900
H4 H 0.01760 0.62350 0.19370
C3 C 0.1502(7) 0.4439(5) 0.0229(5)
H5 H 0.10670 0.46660 -0.01850
H6 H 0.12510 0.37680 0.01960
H7 H 0.23910 0.46010 0.01540
C4 C 0.1545(7) 0.5947(6) 0.1178(5)
H8 H 0.24520 0.61310 0.11700
H9 H 0.11970 0.62030 0.07380
C5 C 0.1185(7) 0.4884(6) 0.1046(5)
H10 H 0.16060 0.46310 0.14580
H11 H 0.02880 0.47040 0.11180
C6 C 0.1204(7) 0.7990(5) 0.1571(5)
H12 H 0.15750 0.86440 0.17390
H13 H 0.15910 0.77990 0.10710
C7 C -0.0189(8) 0.7923(5) 0.1400(5)
H14 H -0.06020 0.80800 0.18990
H15 H -0.05640 0.72840 0.11830
C8 C -0.1741(9) 0.8524(6) 0.0556(6)
H16 H -0.20750 0.78970 0.03080
H17 H -0.18030 0.89640 0.01800
H18 H -0.22090 0.86640 0.10270
C9 C 0.3542(8) 0.7004(5) 0.2792(5)
H19 H 0.35360 0.64060 0.24660
H20 H 0.30480 0.68830 0.32660
C10 C 0.2960(8) 0.7637(5) 0.2308(5)
H21 H 0.33160 0.76120 0.17740
H22 H 0.32020 0.82790 0.25650
C11 C 0.4914(9) 0.7472(6) 0.3057(6)
H23 H 0.49000 0.80420 0.34180
H24 H 0.52630 0.70480 0.33580
C12 C 0.5786(8) 0.7722(6) 0.2357(6)
H25 H 0.57970 0.71650 0.19900
H26 H 0.66200 0.79790 0.25670
H27 H 0.54850 0.81770 0.20780
C13 C 0.0940(8) 0.7658(6) 0.3019(5)
H28 H 0.00360 0.74750 0.29480
H29 H 0.11980 0.72830 0.34080
C14 C -0.0943(10) 0.8824(6) 0.3887(5)
H30 H -0.09900 0.92710 0.35150
H31 H -0.13960 0.89740 0.43640
H32 H -0.13050 0.82030 0.36380
C15 C 0.0432(9) 0.8862(6) 0.4118(5)
H33 H 0.04740 0.83940 0.44790
H34 H 0.07720 0.94760 0.44080
C16 C 0.1246(8) 0.8685(6) 0.3381(5)
H35 H 0.10970 0.90800 0.29760
H36 H 0.21260 0.88540 0.35430
C17 C 0.3193(17) 0.9482(7) 0.8466(8)
C18 C 0.4406(17) 0.9866(7) 0.7238(10)
N2 N 0.4296(10) 0.9849(5) 0.8071(8)
N3 N 0.3291(16) 0.9513(6) 0.6794(6)
N4 N 0.215(1) 0.9184(5) 0.7967(9)
O1 O 0.3125(6) 0.9440(4) 0.9191(5)
O2 O 0.5408(7) 1.0187(4) 0.6974(4)
C19 C 0.4192(8) 0.8866(8) 0.5515(5)
H37 H 0.41640 0.88800 0.49360
H38 H 0.50600 0.90730 0.56990
C20 C 0.5915(7) 0.9469(7) 0.9005(5)
H39 H 0.66670 0.97650 0.93210
H40 H 0.53090 0.91670 0.93660
C21 C 0.0892(8) 0.8813(6) 0.8294(5)
H41 H 0.02660 0.91070 0.80670
H42 H 0.09150 0.89790 0.88760
C22 C 0.5379(9) 1.0214(6) 0.8640(5)
H43 H 0.51180 1.06330 0.90750
H44 H 0.60400 1.05840 0.83580
C23 C 0.3421(8) 0.9553(6) 0.5914(7)
H45 H 0.38160 1.01870 0.58250
H46 H 0.25920 0.94170 0.56600
C24 C 0.0517(8) 0.7757(6) 0.8101(5)
H47 H -0.02280 0.75410 0.83990
H48 H 0.02970 0.76080 0.75300
C25 C 0.7267(8) 0.6353(11) 0.7059(16)
C26 C 0.7418(9) 0.8042(13) 0.7434(12)
C27 C 0.7697(8) 0.8127(10) 0.6647(17)
C28 C 0.7755(8) 0.740(2) 0.6088(9)
F1 F 0.5699(5) 0.6590(4) 1.0094(4)
F2 F 0.5650(5) 0.5023(4) 0.9010(3)
C29 C 0.4693(15) 0.5524(17) 0.9043(14)
C30 C 0.4736(16) 0.6294(14) 0.9581(9)
F3 F 0.7571(4) 0.5727(4) 0.5728(4)
F4 F 0.8003(6) 0.7471(4) 0.5271(4)
F5 F 0.7881(5) 0.8974(5) 0.6352(3)
F6 F 0.0470(6) 0.6469(4) 0.5649(3)
F7 F -0.0135(7) 0.4814(4) 0.6254(3)
O3 O 0.8202(6) 0.9561(5) 0.8134(4)
F8 F 0.3782(4) 0.7533(4) 1.0095(3)
F9 F 0.4098(7) 0.4482(4) 0.6108(3)
C31 C 0.1338(19) 0.5935(15) 0.5759(8)
C32 C 0.257(2) 0.6363(10) 0.5546(6)
C33 C 0.1102(18) 0.5106(17) 0.6070(7)
C34 C 0.3458(15) 0.5839(17) 0.5673(8)
C35 C 0.200(3) 0.4627(10) 0.6180(6)
C36 C 0.322(2) 0.4997(17) 0.5988(8)
N5 N 0.1478(6) 0.7241(5) 0.8287(6)
H49 H 0.19620 0.70870 0.79070
C37 C 0.2703(14) 0.6455(14) 0.9033(12)
O4 O 0.1035(5) 0.7157(4) 0.9610(4)
C38 C 0.1650(11) 0.6995(7) 0.9016(8)
F10 F 0.1673(6) 0.3811(5) 0.6485(3)
F11 F 0.4687(6) 0.6125(3) 0.5501(3)
N6 N 0.3764(8) 0.7907(7) 0.5683(5)
H50 H 0.40720 0.77210 0.60980
C39 C 0.7525(9) 0.6475(13) 0.6277(15)
F12 F 0.7035(4) 0.5469(4) 0.7275(3)
C40 C 0.7219(7) 0.7103(18) 0.7598(8)
C41 C 0.370(2) 0.5181(8) 0.8505(8)
F13 F 0.3680(4) 0.4408(4) 0.7963(3)
O5 O 0.1238(7) 0.8864(4) 0.6681(4)
F14 F 0.6988(4) 0.6966(3) 0.8378(4)
C42 C 0.2147(13) 0.9156(6) 0.7131(12)
O6 O 0.2426(7) 0.7457(5) 0.4604(5)
C43 C 0.2892(11) 0.7293(11) 0.5205(9)
F15 F 0.1764(5) 0.5312(3) 0.7967(3)
C44 C 0.2747(15) 0.5659(15) 0.8506(8)
C45 C 0.372(2) 0.6751(8) 0.9556(8)
N7 N 0.6218(8) 0.8765(5) 0.8389(5)
H51 H 0.56730 0.82590 0.82540
C46 C 0.7325(13) 0.8885(9) 0.8026(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
N1 C2 1.516 1_555 1_555
C1 H1 0.970 1_555 1_555
H2 C1 0.971 1_555 1_555
C2 H3 0.971 1_555 1_555
H4 C2 0.969 1_555 1_555
C3 H5 0.961 1_555 1_555
H6 C3 0.959 1_555 1_555
H7 C3 0.960 1_555 1_555
C4 C2 1.504 1_555 1_555
H8 C4 0.970 1_555 1_555
H9 C4 0.969 1_555 1_555
C5 C3 1.508 1_555 1_555
H10 C5 0.970 1_555 1_555
H11 C5 0.970 1_555 1_555
C6 N1 1.528 1_555 1_555
H12 C6 0.970 1_555 1_555
H13 C6 0.970 1_555 1_555
C7 C1 1.530 1_555 1_555
H14 C7 0.970 1_555 1_555
H15 C7 0.969 1_555 1_555
C8 C1 1.510 1_555 1_555
H16 C8 0.960 1_555 1_555
H17 C8 0.960 1_555 1_555
H18 C8 0.959 1_555 1_555
C9 H19 0.971 1_555 1_555
H20 C9 0.970 1_555 1_555
C10 N1 1.520 1_555 1_555
H21 C10 0.971 1_555 1_555
H22 C10 0.970 1_555 1_555
C11 C9 1.554 1_555 1_555
H23 C11 0.970 1_555 1_555
H24 C11 0.970 1_555 1_555
C12 C11 1.537 1_555 1_555
H25 C12 0.960 1_555 1_555
H26 C12 0.959 1_555 1_555
H27 C12 0.959 1_555 1_555
C13 N1 1.533 1_555 1_555
H28 C13 0.969 1_555 1_555
H29 C13 0.970 1_555 1_555
C14 H30 0.960 1_555 1_555
H31 C14 0.961 1_555 1_555
H32 C14 0.960 1_555 1_555
C15 C14 1.530 1_555 1_555
H33 C15 0.970 1_555 1_555
H34 C15 0.971 1_555 1_555
C16 C13 1.521 1_555 1_555
H35 C16 0.971 1_555 1_555
H36 C16 0.969 1_555 1_555
C17 N2 1.412 1_555 1_555
C18 N2 1.397 1_555 1_555
N2 C22 1.484 1_555 1_555
N3 C18 1.395 1_555 1_555
N4 C17 1.374 1_555 1_555
O1 C17 1.220 1_555 1_555
O2 C18 1.204 1_555 1_555
C19 H37 0.969 1_555 1_555
H38 C19 0.970 1_555 1_555
C20 H39 0.970 1_555 1_555
H40 C20 0.971 1_555 1_555
C21 N4 1.498 1_555 1_555
H41 C21 0.969 1_555 1_555
H42 C21 0.971 1_555 1_555
C22 C20 1.513 1_555 1_555
H43 C22 0.970 1_555 1_555
H44 C22 0.969 1_555 1_555
C23 N3 1.482 1_555 1_555
H45 C23 0.971 1_555 1_555
H46 C23 0.969 1_555 1_555
C24 C21 1.511 1_555 1_555
H47 C24 0.970 1_555 1_555
H48 C24 0.970 1_555 1_555
C25 C39 1.359 1_555 1_555
C26 C27 1.362 1_555 1_555
C27 C28 1.338 1_555 1_555
C28 F4 1.401 1_555 1_555
F1 C30 1.322 1_555 1_555
F2 C29 1.377 1_555 1_555
C29 C30 1.345 1_555 1_555
C30 C45 1.396 1_555 1_555
F3 C39 1.347 1_555 1_555
F5 C27 1.363 1_555 1_555
F6 C31 1.357 1_555 1_555
F7 C33 1.375 1_555 1_555
O3 C46 1.228 1_555 1_555
F8 C45 1.357 1_555 1_555
F9 C36 1.350 1_555 1_555
C31 C32 1.427 1_555 1_555
C32 C34 1.370 1_555 1_555
C33 C31 1.352 1_555 1_555
C34 C36 1.372 1_555 1_555
C35 C33 1.328 1_555 1_555
C36 C35 1.384 1_555 1_555
N5 C24 1.451 1_555 1_555
H49 N5 0.860 1_555 1_555
C37 C38 1.509 1_555 1_555
O4 C38 1.220 1_555 1_555
C38 N5 1.331 1_555 1_555
F10 C35 1.336 1_555 1_555
F11 C34 1.361 1_555 1_555
N6 C19 1.448 1_555 1_555
H50 N6 0.862 1_555 1_555
C39 C28 1.398 1_555 1_555
F12 C25 1.357 1_555 1_555
C40 C25 1.340 1_555 1_555
C41 C29 1.379 1_555 1_555
F13 C41 1.356 1_555 1_555
O5 C42 1.216 1_555 1_555
F14 C40 1.356 1_555 1_555
C42 N3 1.397 1_555 1_555
O6 C43 1.192 1_555 1_555
C43 C32 1.513 1_555 1_555
F15 C44 1.373 1_555 1_555
C44 C37 1.379 1_555 1_555
C45 C37 1.375 1_555 1_555
N7 C20 1.449 1_555 1_555
H51 N7 0.859 1_555 1_555
C46 C26 1.502 1_555 1_555
C4 C5 1.514 1_555 1_555
C6 C7 1.521 1_555 1_555
C9 C10 1.517 1_555 1_555
C15 C16 1.540 1_555 1_555
N4 C42 1.390 1_555 1_555
C19 C23 1.520 1_555 1_555
C26 C40 1.405 1_555 1_555
N6 C43 1.356 1_555 1_555
C41 C44 1.353 1_555 1_555
N7 C46 1.337 1_555 1_555
#END

data_CSD_CIF_VETZAX
_audit_creation_date 2013-04-24
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD VETZAX
_database_code_depnum_ccdc_archive 'CCDC 883496'
_chemical_formula_sum 'C48 H79 Cl4 N7 O9'
_chemical_formula_moiety
;
C48 H67 N7 O3 4+,4(Cl1 1-),6(H2 O1)
;
_journal_coden_Cambridge 1220
_journal_volume 18
_journal_year 2012
_journal_page_first 16728
_journal_name_full 'Chem.-Eur.J. '
loop_
_publ_author_name
"I.Marti"
"J.Rubio"
"M.Bolte"
"M.I.Burguete"
"C.Vicent"
"R.Quesada"
"I.Alfonso"
"S.V.Luis"
_chemical_name_systematic
;
6,16,23-Tribenzyl-2,20,28-triethyl-7,15,24-trioxo-8,14,25-triaza-5,11,17,22-te
tra-azoniatricyclo[9.9.7.1^3,19^]octacosa-1,3(28),19-triene tetrachloride 
hexahydrate
;
_cell_volume   5843.672
_exptl_crystal_colour 'colorless'
_exptl_crystal_density_diffrn 1.182
_exptl_crystal_description 'block'
_diffrn_ambient_temperature 173
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.1562
_refine_ls_wR_factor_gt 0.1562
_symmetry_cell_setting cubic
_symmetry_space_group_name_H-M 'P 21 3'
_symmetry_Int_Tables_number 198
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 z,x,y
6 1/2+z,1/2-x,-y
7 1/2-z,-x,1/2+y
8 -z,1/2+x,1/2-y
9 y,z,x
10 -y,1/2+z,1/2-x
11 1/2+y,1/2-z,-x
12 1/2-y,-z,1/2+x
_cell_length_a 18.0120(17)
_cell_length_b 18.0120(17)
_cell_length_c 18.0120(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
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 -0.1509(6) 0.3491(6) 1.1509(6)
H1 H -0.12110 0.37890 1.12110
C1 C 0.0441(5) 0.4900(5) 0.9020(5)
C2 C 0.1005(6) 0.4891(5) 0.9531(7)
C3 C 0.1634(6) 0.4307(6) 0.9547(7)
H2 H 0.17320 0.41570 1.00670
H3 H 0.14760 0.38600 0.92680
C4 C 0.2347(7) 0.4620(8) 0.9203(8)
H4 H 0.27320 0.42360 0.92040
H5 H 0.25160 0.50470 0.94930
H6 H 0.22470 0.47750 0.86910
C5 C 0.0375(6) 0.4194(5) 0.8513(6)
H7 H 0.00440 0.42940 0.80860
H8 H 0.08690 0.40470 0.83220
N2 N 0.0045(5) 0.3567(5) 0.9010(6)
H9 H 0.03050 0.31380 0.89160
H10 H 0.01290 0.36920 0.94980
C6 C -0.0757(6) 0.3404(7) 0.8922(8)
H11 H -0.10530 0.38700 0.88650
C7 C -0.0972(8) 0.2984(6) 0.9628(8)
O1 O -0.0546(6) 0.2586(5) 0.9943(5)
N3 N -0.1706(8) 0.3077(7) 0.9814(7)
H12 H -0.19780 0.33740 0.95380
C8 C -0.2042(10) 0.2727(9) 1.0416(10)
H13 H -0.17110 0.23280 1.05970
H14 H -0.25090 0.24920 1.02460
C9 C -0.2223(11) 0.3267(14) 1.1083(13)
H15 H -0.24690 0.37200 1.08890
H16 H -0.25720 0.30200 1.14280
C10 C -0.0865(8) 0.2875(8) 0.8244(8)
H17 H -0.13860 0.26990 0.82450
H18 H -0.05420 0.24360 0.83150
C11 C -0.0694(7) 0.3218(6) 0.7466(8)
C12 C -0.1158(8) 0.3748(9) 0.7153(8)
H19 H -0.15810 0.39140 0.74230
C13 C -0.1025(10) 0.4024(11) 0.6495(10)
H20 H -0.13730 0.43520 0.62720
C14 C -0.0354(10) 0.3834(9) 0.6108(9)
H21 H -0.02290 0.40620 0.56490
C15 C 0.0086(10) 0.3325(8) 0.6418(10)
H22 H 0.05220 0.31760 0.61610
C16 C -0.0076(6) 0.2995(6) 0.7125(8)
H23 H 0.02440 0.26350 0.73410
Cl1 Cl -0.05439(13) 0.44561(13) 1.05439(13)
Cl2 Cl 0.1071(5) 0.2330(5) 0.8737(8)
O2 O 0.1053(13) 0.1015(13) 0.9582(12)
O3 O 0.7567(9) 0.4266(9) 0.8836(9)
C1G C 0.0980(5) 0.5441(5) 1.0100(5)
C1J C -0.0100(5) 0.5980(5) 0.9559(5)
C2G C 0.0469(6) 0.6005(5) 1.0109(7)
C2J C -0.0109(6) 0.5469(5) 0.8995(7)
C3G C 0.0453(6) 0.6634(6) 1.0693(7)
C3J C -0.0693(6) 0.5453(6) 0.8366(7)
H2G H -0.00670 0.67320 1.08430
H2J H -0.08430 0.49330 0.82680
H3G H 0.07320 0.64760 1.11400
H3J H -0.11400 0.57320 0.85240
C4G C 0.0797(7) 0.7347(8) 1.0380(8)
C4J C -0.0380(7) 0.5797(8) 0.7653(8)
H4G H 0.07960 0.77320 1.07640
H4J H -0.07640 0.57960 0.72680
H5G H 0.05070 0.75160 0.99530
H5J H 0.00470 0.55070 0.74840
H6G H 0.13090 0.72470 1.02250
H6J H -0.02250 0.63090 0.77530
C5G C 0.1487(6) 0.5375(5) 1.0806(6)
C5J C -0.0806(6) 0.6487(5) 0.9625(6)
H7G H 0.19140 0.50440 1.07060
H7J H -0.07060 0.69140 0.99560
H8G H 0.16780 0.58690 1.09530
H8J H -0.09530 0.66780 0.91310
N2G N 0.0990(5) 0.5045(5) 1.1433(6)
N2J N -0.1433(5) 0.5990(5) 0.9955(6)
H9G H 0.10840 0.53050 1.18620
H9J H -0.18620 0.60840 0.96950
H10G H 0.05020 0.51290 1.13080
H10J H -0.13080 0.55020 0.98710
C6G C 0.1078(6) 0.4243(7) 1.1596(8)
C6J C -0.1596(6) 0.6078(7) 1.0757(8)
H11G H 0.11350 0.39470 1.11300
H11J H -0.11300 0.61350 1.10530
C7G C 0.0372(8) 0.4028(6) 1.2016(8)
C7J C -0.2016(8) 0.5372(6) 1.0972(8)
O1G O 0.0057(6) 0.4454(5) 1.2414(5)
O1J O -0.2414(6) 0.5057(5) 1.0546(5)
N3G N 0.0186(8) 0.3294(7) 1.1923(7)
N3J N -0.1923(8) 0.5186(7) 1.1706(7)
H12G H 0.04620 0.30220 1.16260
H12J H -0.16260 0.54620 1.19780
C8G C -0.0416(10) 0.2958(9) 1.2273(10)
C8J C -0.2273(10) 0.4584(9) 1.2042(10)
H13G H -0.05970 0.32890 1.26720
H13J H -0.26720 0.44030 1.17110
H14G H -0.02460 0.24910 1.25080
H14J H -0.25080 0.47540 1.25090
C9G C -0.1083(11) 0.2777(14) 1.1733(13)
C9J C -0.1733(11) 0.3917(14) 1.2223(13)
H15G H -0.08890 0.25310 1.12800
H15J H -0.12800 0.41110 1.24690
H16G H -0.14280 0.24280 1.19800
H16J H -0.19800 0.35720 1.25720
C10G C 0.1756(8) 0.4135(8) 1.2125(8)
C10J C -0.2125(8) 0.6756(8) 1.0865(8)
H17G H 0.17550 0.36140 1.23010
H17J H -0.23010 0.67550 1.13860
H18G H 0.16850 0.44580 1.25640
H18J H -0.25640 0.66850 1.05420
C11G C 0.2534(7) 0.4306(6) 1.1782(8)
C11J C -0.1782(7) 0.7534(6) 1.0694(8)
C12G C 0.2847(8) 0.3842(9) 1.1252(8)
C12J C -0.1252(8) 0.7847(9) 1.1158(8)
H19G H 0.25770 0.34190 1.10860
H19J H -0.10860 0.75770 1.15810
C13G C 0.3505(10) 0.3975(11) 1.0976(10)
C13J C -0.0976(10) 0.8505(11) 1.1025(10)
H20G H 0.37280 0.36270 1.06480
H20J H -0.06480 0.87280 1.13730
C14G C 0.3892(10) 0.4646(9) 1.1166(9)
C14J C -0.1166(10) 0.8892(9) 1.0354(9)
H21G H 0.43510 0.47710 1.09380
H21J H -0.09380 0.93510 1.02290
C15G C 0.3582(10) 0.5086(8) 1.1675(10)
C15J C -0.1675(10) 0.8582(8) 0.9914(10)
H22G H 0.38390 0.55220 1.18240
H22J H -0.18240 0.88390 0.94780
C16G C 0.2875(6) 0.4924(6) 1.2005(8)
C16J C -0.2005(6) 0.7875(6) 1.0076(8)
H23G H 0.26590 0.52440 1.23650
H23J H -0.23650 0.76590 0.97560
loop_
_geom_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 0.930 1_555 1_555
C1 C2 1.371 1_555 1_555
C2 C3 1.546 1_555 1_555
C3 H2 0.991 1_555 1_555
H3 C3 0.991 1_555 1_555
C4 C3 1.533 1_555 1_555
H4 C4 0.979 1_555 1_555
H5 C4 0.978 1_555 1_555
H6 C4 0.980 1_555 1_555
C5 C1 1.570 1_555 1_555
H7 C5 0.990 1_555 1_555
H8 C5 0.990 1_555 1_555
N2 C5 1.559 1_555 1_555
H9 N2 0.919 1_555 1_555
H10 N2 0.920 1_555 1_555
C6 N2 1.483 1_555 1_555
H11 C6 1.000 1_555 1_555
C7 C6 1.529 1_555 1_555
O1 C7 1.194 1_555 1_555
N3 C7 1.374 1_555 1_555
H12 N3 0.879 1_555 1_555
C8 N3 1.393 1_555 1_555
H13 C8 0.989 1_555 1_555
H14 C8 0.990 1_555 1_555
C9 N1 1.551 1_555 1_555
H15 C9 0.992 1_555 1_555
H16 C9 0.990 1_555 1_555
C10 C6 1.561 1_555 1_555
H17 C10 0.991 1_555 1_555
H18 C10 0.990 1_555 1_555
C11 C10 1.562 1_555 1_555
C12 C11 1.388 1_555 1_555
H19 C12 0.952 1_555 1_555
C13 C12 1.307 1_555 1_555
H20 C13 0.950 1_555 1_555
C14 C13 1.437 1_555 1_555
H21 C14 0.950 1_555 1_555
C15 C14 1.334 1_555 1_555
H22 C15 0.950 1_555 1_555
C16 C11 1.333 1_555 1_555
H23 C16 0.951 1_555 1_555
C1G C2 1.426 1_555 1_555
C1J C2G 1.426 1_555 1_555
C2G C1G 1.371 1_555 1_555
C2J C1 1.426 1_555 1_555
C3G C2G 1.546 1_555 1_555
C3J C2J 1.546 1_555 1_555
H2G C3G 0.991 1_555 1_555
H2J C3J 0.991 1_555 1_555
H3G C3G 0.991 1_555 1_555
H3J C3J 0.991 1_555 1_555
C4G C3G 1.533 1_555 1_555
C4J C3J 1.533 1_555 1_555
H4G C4G 0.979 1_555 1_555
H4J C4J 0.979 1_555 1_555
H5G C4G 0.978 1_555 1_555
H5J C4J 0.978 1_555 1_555
H6G C4G 0.980 1_555 1_555
H6J C4J 0.980 1_555 1_555
C5G C1G 1.570 1_555 1_555
C5J C1J 1.570 1_555 1_555
H7G C5G 0.990 1_555 1_555
H7J C5J 0.990 1_555 1_555
H8G C5G 0.990 1_555 1_555
H8J C5J 0.990 1_555 1_555
N2G C5G 1.559 1_555 1_555
N2J C5J 1.559 1_555 1_555
H9G N2G 0.919 1_555 1_555
H9J N2J 0.919 1_555 1_555
H10G N2G 0.920 1_555 1_555
H10J N2J 0.920 1_555 1_555
C6G N2G 1.483 1_555 1_555
C6J N2J 1.483 1_555 1_555
H11G C6G 1.000 1_555 1_555
H11J C6J 1.000 1_555 1_555
C7G C6G 1.529 1_555 1_555
C7J C6J 1.529 1_555 1_555
O1G C7G 1.194 1_555 1_555
O1J C7J 1.194 1_555 1_555
N3G C7G 1.374 1_555 1_555
N3J C7J 1.374 1_555 1_555
H12G N3G 0.879 1_555 1_555
H12J N3J 0.879 1_555 1_555
C8G N3G 1.393 1_555 1_555
C8J N3J 1.393 1_555 1_555
H13G C8G 0.989 1_555 1_555
H13J C8J 0.989 1_555 1_555
H14G C8G 0.990 1_555 1_555
H14J C8J 0.990 1_555 1_555
C9G N1 1.551 1_555 1_555
C9J N1 1.551 1_555 1_555
H15G C9G 0.992 1_555 1_555
H15J C9J 0.992 1_555 1_555
H16G C9G 0.990 1_555 1_555
H16J C9J 0.990 1_555 1_555
C10G C6G 1.561 1_555 1_555
C10J C6J 1.561 1_555 1_555
H17G C10G 0.991 1_555 1_555
H17J C10J 0.991 1_555 1_555
H18G C10G 0.990 1_555 1_555
H18J C10J 0.990 1_555 1_555
C11G C10G 1.562 1_555 1_555
C11J C10J 1.562 1_555 1_555
C12G C11G 1.388 1_555 1_555
C12J C11J 1.388 1_555 1_555
H19G C12G 0.952 1_555 1_555
H19J C12J 0.952 1_555 1_555
C13G C12G 1.307 1_555 1_555
C13J C12J 1.307 1_555 1_555
H20G C13G 0.950 1_555 1_555
H20J C13J 0.950 1_555 1_555
C14G C13G 1.437 1_555 1_555
C14J C13J 1.437 1_555 1_555
H21G C14G 0.950 1_555 1_555
H21J C14J 0.950 1_555 1_555
C15G C14G 1.334 1_555 1_555
C15J C14J 1.334 1_555 1_555
H22G C15G 0.950 1_555 1_555
H22J C15J 0.950 1_555 1_555
C16G C11G 1.333 1_555 1_555
C16J C11J 1.333 1_555 1_555
H23G C16G 0.951 1_555 1_555
H23J C16J 0.951 1_555 1_555
C8 C9 1.580 1_555 1_555
C15 C16 1.435 1_555 1_555
C1J C2J 1.371 1_555 1_555
C8G C9G 1.580 1_555 1_555
C8J C9J 1.580 1_555 1_555
C15G C16G 1.435 1_555 1_555
C15J C16J 1.435 1_555 1_555
#END

data_CSD_CIF_VETZEB
_audit_creation_date 2013-04-24
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD VETZEB
_database_code_depnum_ccdc_archive 'CCDC 883497'
_chemical_formula_sum 'C45 H73 Cl4 N7 O9'
_chemical_formula_moiety
;
C45 H61 N7 O3 4+,4(Cl1 1-),6(H2 O1)
;
_journal_coden_Cambridge 1220
_journal_volume 18
_journal_year 2012
_journal_page_first 16728
_journal_name_full 'Chem.-Eur.J. '
loop_
_publ_author_name
"I.Marti"
"J.Rubio"
"M.Bolte"
"M.I.Burguete"
"C.Vicent"
"R.Quesada"
"I.Alfonso"
"S.V.Luis"
_chemical_name_systematic
;
6,16,23-Tribenzyl-2,20,28-trimethyl-7,15,24-trioxo-8,14,25-triaza-5,11,17,22-t
etraazoniatricyclo[9.9.7.1^3,19^]octacosa-1,3(28),19-triene tetrachloride 
hexahydrate
;
_cell_volume   7595.386
_exptl_crystal_colour 'colorless'
_exptl_crystal_density_diffrn 1.309
_exptl_special_details
;
Absolute configuration

;
_exptl_crystal_description 'block'
_diffrn_ambient_temperature 173
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.0893
_refine_ls_wR_factor_gt 0.0893
_symmetry_cell_setting hexagonal
_symmetry_space_group_name_H-M 'P 65'
_symmetry_Int_Tables_number 170
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 x-y,x,5/6+z
3 -y,x-y,2/3+z
4 -x,-y,1/2+z
5 -x+y,-x,1/3+z
6 y,-x+y,1/6+z
_cell_length_a 11.8431(4)
_cell_length_b 11.8431(4)
_cell_length_c 62.530(3)
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_formula_units_Z 6
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
N1 N 0.2655(7) 0.2897(7) 0.08740(11)
H1 H 0.26340 0.23090 0.07730
C1 C 0.3653(8) -0.0436(8) 0.02107(12)
C2 C 0.2985(8) -0.1453(7) 0.03575(13)
C3 C 0.3695(10) -0.1848(9) 0.05145(16)
H2 H 0.45490 -0.16270 0.04560
H3 H 0.31830 -0.27900 0.05400
H4 H 0.38140 -0.13840 0.06500
C4 C 0.1591(8) -0.2098(8) 0.03637(13)
C5 C 0.0908(9) -0.1753(8) 0.02162(12)
C6 C -0.0593(8) -0.2479(8) 0.02173(15)
H5 H -0.09220 -0.32700 0.03040
H6 H -0.09170 -0.27180 0.00710
H7 H -0.08940 -0.19130 0.02780
C7 C 0.1594(8) -0.0738(7) 0.00743(12)
C8 C 0.2935(9) -0.0121(8) 0.00622(12)
C9 C 0.3728(10) 0.0918(9) -0.01018(14)
H8 H 0.31430 0.10810 -0.01910
H9 H 0.42050 0.06220 -0.01920
H10 H 0.43480 0.17250 -0.00290
C10 C 0.5101(9) 0.0451(8) 0.02286(15)
H11 H 0.54880 0.07160 0.00840
H12 H 0.54990 -0.00130 0.03000
N2 N 0.5377(7) 0.1654(7) 0.03583(11)
H13 H 0.60330 0.23770 0.02910
H14 H 0.46430 0.17320 0.03560
C11 C 0.5768(9) 0.1663(8) 0.05895(14)
H15 H 0.51600 0.08090 0.06590
C12 C 0.5661(9) 0.2771(8) 0.07001(15)
O1 O 0.6082(8) 0.3846(7) 0.06097(11)
N3 N 0.5098(7) 0.2490(7) 0.08913(11)
H16 H 0.48440 0.17110 0.09440
C13 C 0.4874(8) 0.3392(8) 0.10189(13)
H17 H 0.52380 0.42330 0.09420
H18 H 0.53490 0.35570 0.11560
C14 C 0.3460(13) 0.2899(13) 0.10650(19)
H19 H 0.33980 0.34430 0.11790
H20 H 0.30680 0.19970 0.11210
C15 C 0.7182(9) 0.1917(10) 0.05988(16)
H21 H 0.72450 0.12300 0.05180
H22 H 0.77830 0.27700 0.05320
C16 C 0.0925(9) -0.2987(7) 0.05479(14)
H23 H 0.12830 -0.35760 0.05700
H24 H -0.00200 -0.35280 0.05190
N4 N 0.1146(7) -0.2157(6) 0.07505(11)
H25 H 0.13000 -0.25580 0.08640
H26 H 0.18850 -0.13590 0.07310
C17 C 0.0037(8) -0.1937(8) 0.08088(13)
H27 H -0.02980 -0.17150 0.06780
C18 C 0.0537(7) -0.0825(8) 0.09673(12)
O2 O 0.1241(6) -0.0757(7) 0.11181(10)
N5 N 0.0155(7) 0.0042(7) 0.09279(11)
H28 H -0.03340 -0.00750 0.08150
C19 C 0.0507(10) 0.1161(10) 0.10617(15)
H29 H 0.10780 0.11810 0.11790
H30 H -0.02890 0.10900 0.11260
C20 C 0.1306(16) 0.2582(19) 0.0917(3)
H31 H 0.08440 0.24800 0.07800
H32 H 0.13100 0.33020 0.09980
C21 C -0.1077(9) -0.3219(9) 0.09128(15)
H33 H -0.13510 -0.39520 0.08110
H34 H -0.07380 -0.34240 0.10430
C22 C 0.0892(10) -0.0173(8) -0.00469(12)
H35 H 0.00540 -0.08830 -0.01030
H36 H 0.14280 0.03490 -0.01690
N6 N 0.0641(9) 0.0697(7) 0.01063(12)
H37 H -0.00720 0.07410 0.00590
H38 H 0.04530 0.03270 0.02400
C23 C 0.1806(18) 0.2066(9) 0.01209(15)
H39 H 0.25980 0.20010 0.01530
C24 C 0.151(3) 0.2690(13) 0.0318(2)
O3 O 0.0487(15) 0.2337(9) 0.03914(16)
N7 N 0.2622(15) 0.3683(9) 0.04008(13)
H40 H 0.33790 0.38900 0.03430
C25 C 0.2573(17) 0.4428(10) 0.05894(18)
H41 H 0.16560 0.41100 0.06310
H42 H 0.29830 0.53660 0.05540
C26 C 0.3313(16) 0.4231(12) 0.07751(19)
H43 H 0.41790 0.44250 0.07220
H44 H 0.34580 0.48740 0.08880
C27 C 0.206(4) 0.2870(17) -0.0087(2)
H45 H 0.29330 0.30900 -0.01400
H46 H 0.14210 0.22860 -0.01950
C28 C 0.7560(9) 0.1915(10) 0.08291(16)
C29 C 0.7005(11) 0.0763(10) 0.09431(18)
H47 H 0.64650 -0.00380 0.08720
C30 C 0.7233(13) 0.0765(12) 0.11653(19)
H48 H 0.67840 -0.00240 0.12440
C31 C 0.8097(12) 0.1898(13) 0.12676(19)
H49 H 0.82920 0.18980 0.14150
C32 C 0.8660(12) 0.3005(12) 0.1153(2)
H50 H 0.92550 0.37960 0.12230
C33 C 0.8402(9) 0.3039(8) 0.09349(18)
H51 H 0.88140 0.38460 0.08600
C34 C -0.2231(9) -0.3088(8) 0.09706(15)
C35 C -0.2595(11) -0.3081(11) 0.11767(19)
H52 H -0.21210 -0.31660 0.12920
C36 C -0.3749(16) -0.2940(13) 0.1216(3)
H53 H -0.40220 -0.28990 0.13580
C37 C -0.4407(13) -0.2869(12) 0.1043(4)
H54 H -0.51920 -0.28580 0.10670
C38 C -0.4031(12) -0.2815(12) 0.0842(3)
H55 H -0.44610 -0.26510 0.07280
C39 C -0.2991(8) -0.3006(8) 0.08041(18)
H56 H -0.27790 -0.30860 0.06610
C40 C 0.2004(13) 0.4070(9) -0.00858(14)
C41 C 0.1018(14) 0.417(2) -0.00543(19)
H57 H 0.02410 0.33650 -0.00300
C42 C 0.0880(15) 0.5101(16) -0.0049(2)
H58 H 0.00470 0.50240 -0.00340
C43 C 0.2001(11) 0.6290(11) -0.00677(16)
H59 H 0.19100 0.70380 -0.00520
C44 C 0.3213(12) 0.6509(10) -0.01050(18)
H60 H 0.39480 0.73540 -0.01240
C45 C 0.3283(16) 0.526(2) -0.0114(2)
H61 H 0.40720 0.52520 -0.01350
Cl1 Cl 0.2501(2) 0.08517(18) 0.05624(3)
Cl2 Cl 0.7417(2) 0.3854(2) 0.00755(4)
Cl3 Cl 0.1775(2) -0.3905(2) 0.10368(3)
Cl4 Cl 0.6454(4) 0.8136(5) 0.02527(6)
O4 O 0.3913(8) 0.8337(8) 0.13418(15)
H62 H 0.37560 0.76420 0.12810
H63 H 0.39040 0.78670 0.14430
O5 O 0.8911(8) 0.9810(7) 0.05279(11)
H64 H 0.93930 1.05830 0.04870
H65 H 0.82450 0.93540 0.04540
O6 O 0.1890(8) 0.4325(7) 0.14157(11)
H66 H 0.24120 0.48830 0.15030
H67 H 0.18590 0.47850 0.13160
O7 O 0.3811(6) -0.0138(6) 0.10278(12)
H68 H 0.38440 -0.06130 0.11250
H69 H 0.30420 -0.03220 0.10540
O8 O 0.0383(12) 0.1994(7) 0.16191(16)
H70 H -0.02200 0.19070 0.17000
H71 H 0.08510 0.27060 0.15560
O9 O 0.5186(19) 0.473(2) 0.0230(3)
H72 H 0.53250 0.43420 0.03420
H73 H 0.56240 0.43770 0.01970
loop_
_geom_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 0.931 1_555 1_555
C1 C2 1.402 1_555 1_555
C2 C3 1.511 1_555 1_555
C3 H2 0.980 1_555 1_555
H3 C3 0.980 1_555 1_555
H4 C3 0.981 1_555 1_555
C4 C2 1.432 1_555 1_555
C5 C4 1.415 1_555 1_555
C6 C5 1.540 1_555 1_555
H5 C6 0.979 1_555 1_555
H6 C6 0.978 1_555 1_555
H7 C6 0.980 1_555 1_555
C7 C5 1.384 1_555 1_555
C8 C1 1.429 1_555 1_555
C9 C8 1.514 1_555 1_555
H8 C9 0.981 1_555 1_555
H9 C9 0.979 1_555 1_555
H10 C9 0.979 1_555 1_555
C10 C1 1.502 1_555 1_555
H11 C10 0.991 1_555 1_555
H12 C10 0.991 1_555 1_555
N2 C10 1.526 1_555 1_555
H13 N2 0.921 1_555 1_555
H14 N2 0.919 1_555 1_555
C11 N2 1.516 1_555 1_555
H15 C11 1.001 1_555 1_555
C12 C11 1.544 1_555 1_555
O1 C12 1.247 1_555 1_555
N3 C12 1.328 1_555 1_555
H16 N3 0.879 1_555 1_555
C13 N3 1.460 1_555 1_555
H17 C13 0.990 1_555 1_555
H18 C13 0.990 1_555 1_555
C14 N1 1.527 1_555 1_555
H19 C14 0.988 1_555 1_555
H20 C14 0.992 1_555 1_555
C15 C11 1.547 1_555 1_555
H21 C15 0.992 1_555 1_555
H22 C15 0.991 1_555 1_555
C16 C4 1.492 1_555 1_555
H23 C16 0.991 1_555 1_555
H24 C16 0.989 1_555 1_555
N4 C16 1.544 1_555 1_555
H25 N4 0.921 1_555 1_555
H26 N4 0.920 1_555 1_555
C17 N4 1.506 1_555 1_555
H27 C17 1.000 1_555 1_555
C18 C17 1.512 1_555 1_555
O2 C18 1.234 1_555 1_555
N5 C18 1.336 1_555 1_555
H28 N5 0.879 1_555 1_555
C19 N5 1.441 1_555 1_555
H29 C19 0.990 1_555 1_555
H30 C19 0.989 1_555 1_555
C20 N1 1.472 1_555 1_555
H31 C20 0.991 1_555 1_555
H32 C20 0.990 1_555 1_555
C21 C17 1.570 1_555 1_555
H33 C21 0.991 1_555 1_555
H34 C21 0.990 1_555 1_555
C22 C7 1.507 1_555 1_555
H35 C22 0.990 1_555 1_555
H36 C22 0.988 1_555 1_555
N6 C22 1.541 1_555 1_555
H37 N6 0.920 1_555 1_555
H38 N6 0.918 1_555 1_555
C23 N6 1.518 1_555 1_555
H39 C23 0.999 1_555 1_555
C24 C23 1.564 1_555 1_555
O3 C24 1.161 1_555 1_555
N7 C24 1.355 1_555 1_555
H40 N7 0.880 1_555 1_555
C25 N7 1.491 1_555 1_555
H41 C25 0.990 1_555 1_555
H42 C25 0.990 1_555 1_555
C26 N1 1.502 1_555 1_555
H43 C26 0.990 1_555 1_555
H44 C26 0.988 1_555 1_555
C27 C23 1.549 1_555 1_555
H45 C27 0.989 1_555 1_555
H46 C27 0.992 1_555 1_555
C28 C15 1.508 1_555 1_555
C29 C28 1.380 1_555 1_555
H47 C29 0.949 1_555 1_555
C30 C29 1.415 1_555 1_555
H48 C30 0.949 1_555 1_555
C31 C30 1.372 1_555 1_555
H49 C31 0.950 1_555 1_555
C32 C31 1.343 1_555 1_555
H50 C32 0.952 1_555 1_555
C33 C28 1.370 1_555 1_555
H51 C33 0.951 1_555 1_555
C34 C21 1.495 1_555 1_555
C35 C34 1.360 1_555 1_555
H52 C35 0.950 1_555 1_555
C36 C35 1.478 1_555 1_555
H53 C36 0.954 1_555 1_555
C37 C36 1.360 1_555 1_555
H54 C37 0.948 1_555 1_555
C38 C37 1.324 1_555 1_555
H55 C38 0.951 1_555 1_555
C39 C34 1.411 1_555 1_555
H56 C39 0.947 1_555 1_555
C40 C27 1.455 1_555 1_555
C41 C40 1.247 1_555 1_555
H57 C41 0.949 1_555 1_555
C42 C41 1.193 1_555 1_555
H58 C42 0.949 1_555 1_555
C43 C42 1.375 1_555 1_555
H59 C43 0.949 1_555 1_555
C44 C43 1.345 1_555 1_555
H60 C44 0.950 1_555 1_555
C45 C40 1.475 1_555 1_555
H61 C45 0.948 1_555 1_555
O4 H62 0.839 1_555 1_555
H63 O4 0.839 1_555 1_555
O5 H64 0.841 1_555 1_555
H65 O5 0.837 1_555 1_555
O6 H66 0.842 1_555 1_555
H67 O6 0.841 1_555 1_555
O7 H68 0.842 1_555 1_555
H69 O7 0.840 1_555 1_555
O8 H70 0.838 1_555 1_555
H71 O8 0.841 1_555 1_555
O9 H72 0.897 1_555 1_555
H73 O9 0.839 1_555 1_555
C7 C8 1.379 1_555 1_555
C13 C14 1.500 1_555 1_555
C19 C20 1.719 1_555 1_555
C25 C26 1.541 1_555 1_555
C32 C33 1.403 1_555 1_555
C38 C39 1.379 1_555 1_555
C44 C45 1.523 1_555 1_555
#END

data_CSD_CIF_WAHHIY
_audit_creation_date 2011-03-30
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD WAHHIY
_database_code_depnum_ccdc_archive 'CCDC 804137'
_chemical_formula_sum 'C28 H31 Cl2 N7 O5 V1'
_chemical_formula_moiety
;
C28 H23 N7 O1 V1 2+,2(Cl1 1-),4(H2 O1)
;
_journal_coden_Cambridge 9
_journal_volume 49
_journal_year 2010
_journal_page_first 849
_journal_name_full 'Inorg.Chem. '
loop_
_publ_author_name
"P.K.Sasmal"
"S.Saha"
"R.Majumdar"
"R.R.Dighe"
"A.R.Charkavarty"
_chemical_name_systematic
;
(N,N-bis((1H-Benzimidazol-2-yl)methyl)amine)-(oxo)-(1,10-phenanthroline)-vanad
ium dichloride tetrahydrate
;
_cell_volume   1569.294
_exptl_crystal_colour 'brown'
_exptl_crystal_density_diffrn 1.412
_exptl_crystal_description 'rectangular'
_diffrn_ambient_temperature 293
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.1083
_refine_ls_wR_factor_gt 0.1083
_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 10.411(4)
_cell_length_b 12.732(5)
_cell_length_c 12.961(5)
_cell_angle_alpha 113.664(6)
_cell_angle_beta 93.486(7)
_cell_angle_gamma 90.775(7)
_cell_formula_units_Z 2
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
Cl 0.99
N 0.70
O 0.68
V 1.28
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
V1 V 0.56059(15) 0.36533(13) 0.30409(12)
O1 O 0.5808(6) 0.4953(5) 0.3860(5)
N1 N 0.3850(7) 0.3182(6) 0.3504(6)
N2 N 0.6239(7) 0.2802(6) 0.4080(6)
N3 N 0.4656(6) 0.3819(5) 0.1673(6)
N4 N 0.3592(7) 0.3156(6) -0.0006(6)
H1 H 0.32440 0.26760 -0.06440
N5 N 0.5442(7) 0.1773(6) 0.1593(6)
H2 H 0.51730 0.12860 0.19010
N6 N 0.7333(7) 0.3443(7) 0.2270(6)
N7 N 0.8715(8) 0.2490(7) 0.1026(7)
H3 H 0.90580 0.19300 0.05070
C1 C 0.2651(9) 0.3358(9) 0.3207(8)
H4 H 0.25550 0.37590 0.27470
C2 C 0.1553(11) 0.3005(11) 0.3515(10)
H5 H 0.07410 0.31560 0.32790
C3 C 0.1718(10) 0.2396(11) 0.4214(9)
H6 H 0.09990 0.21430 0.44550
C4 C 0.2926(10) 0.2175(8) 0.4541(8)
C5 C 0.3194(12) 0.1581(8) 0.5282(8)
H7 H 0.25130 0.13150 0.55560
C6 C 0.4405(13) 0.1410(9) 0.5574(9)
H8 H 0.45390 0.10340 0.60530
C7 C 0.5493(10) 0.1783(8) 0.5176(8)
C8 C 0.6764(12) 0.1623(9) 0.5439(9)
H9 H 0.69560 0.12230 0.58880
C9 C 0.7715(12) 0.2041(11) 0.5049(10)
H10 H 0.85670 0.19380 0.52350
C10 C 0.7439(10) 0.2634(9) 0.4364(8)
H11 H 0.81160 0.29180 0.40990
C11 C 0.5269(9) 0.2396(7) 0.4487(7)
C12 C 0.3989(8) 0.2584(7) 0.4177(7)
C13 C 0.4248(8) 0.4753(7) 0.1459(7)
C14 C 0.4403(9) 0.5893(8) 0.2078(8)
H12 H 0.48420 0.61730 0.27890
C15 C 0.3896(10) 0.6643(8) 0.1634(9)
H13 H 0.40080 0.74310 0.20470
C16 C 0.3225(10) 0.6222(10) 0.0577(10)
H14 H 0.28930 0.67400 0.03000
C17 C 0.3036(9) 0.5065(9) -0.0071(8)
H15 H 0.25760 0.47860 -0.07720
C18 C 0.3578(8) 0.4331(8) 0.0390(7)
C19 C 0.4251(9) 0.2888(8) 0.0785(8)
C20 C 0.4452(9) 0.1721(7) 0.0699(7)
H16 H 0.47370 0.12500 -0.00390
H17 H 0.36520 0.13810 0.07930
C21 C 0.8512(10) 0.5345(11) 0.2941(9)
H18 H 0.79420 0.57460 0.34740
C22 C 0.9612(12) 0.5906(12) 0.2754(11)
H19 H 0.97510 0.66930 0.31560
C23 C 1.0481(12) 0.5295(13) 0.1978(12)
H20 H 1.12030 0.56780 0.18860
C24 C 1.0295(10) 0.4156(12) 0.1356(11)
H21 H 1.08660 0.37570 0.08230
C25 C 0.9202(10) 0.3582(10) 0.1535(9)
C26 C 0.8329(9) 0.4183(9) 0.2299(8)
C27 C 0.7602(9) 0.2435(8) 0.1475(8)
C28 C 0.6748(9) 0.1428(8) 0.1179(9)
H22 H 0.71090 0.09290 0.15140
H23 H 0.66720 0.10050 0.03660
Cl1 Cl 0.4447(3) -0.0239(2) 0.2248(2)
Cl2 Cl 0.9264(4) 0.0423(5) 0.2491(5)
O2 O 0.2885(8) 0.1392(7) -0.2049(6)
O3 O 1.1060(9) 0.1249(9) 0.0174(9)
O4 O 1.1666(12) -0.0294(14) 0.1259(10)
O5 O 0.9907(10) -0.0848(11) 0.3709(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
V1 O1 1.569 1_555 1_555
N1 V1 2.111 1_555 1_555
N2 V1 2.123 1_555 1_555
N3 V1 2.064 1_555 1_555
N4 H1 0.860 1_555 1_555
N5 V1 2.372 1_555 1_555
H2 N5 0.911 1_555 1_555
N6 V1 2.078 1_555 1_555
N7 H3 0.860 1_555 1_555
C1 N1 1.332 1_555 1_555
H4 C1 0.930 1_555 1_555
C2 C1 1.362 1_555 1_555
H5 C2 0.930 1_555 1_555
C3 C2 1.414 1_555 1_555
H6 C3 0.930 1_555 1_555
C4 C3 1.371 1_555 1_555
C5 C4 1.459 1_555 1_555
H7 C5 0.930 1_555 1_555
C6 C5 1.340 1_555 1_555
H8 C6 0.929 1_555 1_555
C7 C6 1.424 1_555 1_555
C8 C7 1.384 1_555 1_555
H9 C8 0.930 1_555 1_555
C9 C8 1.335 1_555 1_555
H10 C9 0.930 1_555 1_555
C10 N2 1.325 1_555 1_555
H11 C10 0.932 1_555 1_555
C11 N2 1.355 1_555 1_555
C12 N1 1.372 1_555 1_555
C13 N3 1.391 1_555 1_555
C14 C13 1.349 1_555 1_555
H12 C14 0.931 1_555 1_555
C15 C14 1.393 1_555 1_555
H13 C15 0.930 1_555 1_555
C16 C15 1.391 1_555 1_555
H14 C16 0.930 1_555 1_555
C17 C16 1.376 1_555 1_555
H15 C17 0.930 1_555 1_555
C18 N4 1.374 1_555 1_555
C19 N3 1.319 1_555 1_555
C20 N5 1.483 1_555 1_555
H16 C20 0.970 1_555 1_555
H17 C20 0.970 1_555 1_555
C21 H18 0.930 1_555 1_555
C22 C21 1.425 1_555 1_555
H19 C22 0.930 1_555 1_555
C23 C22 1.392 1_555 1_555
H20 C23 0.930 1_555 1_555
C24 C23 1.351 1_555 1_555
H21 C24 0.930 1_555 1_555
C25 N7 1.353 1_555 1_555
C26 N6 1.380 1_555 1_555
C27 N6 1.331 1_555 1_555
C28 N5 1.498 1_555 1_555
H22 C28 0.970 1_555 1_555
H23 C28 0.969 1_555 1_555
N4 C19 1.356 1_555 1_555
N7 C27 1.341 1_555 1_555
C4 C12 1.401 1_555 1_555
C7 C11 1.414 1_555 1_555
C9 C10 1.398 1_555 1_555
C11 C12 1.420 1_555 1_555
C13 C18 1.403 1_555 1_555
C17 C18 1.404 1_555 1_555
C19 C20 1.464 1_555 1_555
C21 C26 1.379 1_555 1_555
C24 C25 1.424 1_555 1_555
C25 C26 1.383 1_555 1_555
C27 C28 1.454 1_555 1_555
#END

data_CSD_CIF_XEKYES
_audit_creation_date 2006-10-31
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD XEKYES
_database_code_depnum_ccdc_archive 'CCDC 265686'
_chemical_formula_sum 'C20 H22 Cl2 N2 O6'
_chemical_formula_moiety
;
C20 H18 N2 O4 2+,2(Cl1 1-),2(H2 O1)
;
_journal_coden_Cambridge 504
_journal_volume 61
_journal_year 2006
_journal_page_first 183
_journal_name_full 'Pharmazie '
loop_
_publ_author_name
"K.Gorlitzer"
"F.Weber"
"P.G.Jones"
_chemical_name_systematic
;
5,5',6,6'-tetrahydroxy-2,2'-dimethyl-8,8'-biquinoline bis(hydrochloride) 
dihydrate
;
_chemical_melting_point 492.15
_cell_volume   1044.395
_exptl_crystal_colour 'yellow'
_exptl_crystal_density_diffrn 1.454
_exptl_special_details
;
Melting point range 492.15-495.15K

;
_exptl_crystal_description 'prism'
_diffrn_ambient_temperature 133
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.0423
_refine_ls_wR_factor_gt 0.0423
_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 10.5702(12)
_cell_length_b 8.9420(11)
_cell_length_c 11.3854(12)
_cell_angle_alpha 90
_cell_angle_beta 103.950(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
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N1 N 0.32224(13) 0.25999(16) 0.43725(12)
H1 H 0.245(2) 0.274(3) 0.409(2)
C1 C 0.37832(16) 0.33661(19) 0.53667(14)
C2 C 0.51429(16) 0.32731(19) 0.58142(15)
H2 H 0.55590 0.38180 0.65170
C3 C 0.58656(15) 0.23965(18) 0.52355(14)
H3 H 0.67860 0.23530 0.55310
C4 C 0.52565(15) 0.15555(18) 0.42039(14)
C5 C 0.59668(14) 0.06200(18) 0.35973(14)
C6 C 0.53245(14) -0.01246(18) 0.25615(14)
C7 C 0.39666(14) 0.00198(18) 0.21352(14)
H4 H 0.35440 -0.04930 0.14170
C8 C 0.32253(13) 0.08785(17) 0.27214(14)
C9 C 0.38835(14) 0.16725(18) 0.37605(13)
C10 C 0.29392(17) 0.4282(2) 0.59694(16)
H5 H 0.23230 0.48640 0.53580
H6 H 0.34850 0.49630 0.65530
H7 H 0.24560 0.36200 0.63910
O1 O 0.72646(11) 0.04869(15) 0.40854(11)
H8 H 0.760(2) -0.006(3) 0.362(2)
O2 O 0.60461(11) -0.10134(14) 0.19956(11)
H9 H 0.559(3) -0.159(3) 0.154(2)
O3 O 0.04730(13) 0.71074(15) 0.43763(12)
H10 H 0.040(3) 0.626(3) 0.397(2)
H11 H 0.033(2) 0.700(3) 0.508(2)
Cl1 Cl 0.04326(4) 0.39259(5) 0.33182(4)
N1A N 0.17776(13) 0.25999(16) 0.06275(12)
H1A H 0.255(2) 0.274(3) 0.091(2)
C1A C 0.12168(16) 0.33661(19) -0.03667(14)
C2A C -0.01429(16) 0.32731(19) -0.08142(15)
H2A H -0.05590 0.38180 -0.15170
C3A C -0.08656(15) 0.23965(18) -0.02355(14)
H3A H -0.17860 0.23530 -0.05310
C4A C -0.02565(15) 0.15555(18) 0.07961(14)
C5A C -0.09668(14) 0.06200(18) 0.14027(14)
C6A C -0.03245(14) -0.01246(18) 0.24385(14)
C7A C 0.10334(14) 0.00198(18) 0.28648(14)
H4A H 0.14560 -0.04930 0.35830
C8A C 0.17747(13) 0.08785(17) 0.22786(14)
C9A C 0.11165(14) 0.16725(18) 0.12395(13)
C10A C 0.20608(17) 0.4282(2) -0.09694(16)
H5A H 0.26770 0.48640 -0.03580
H6A H 0.15150 0.49630 -0.15530
H7A H 0.25440 0.36200 -0.13910
O1A O -0.22646(11) 0.04869(15) 0.09146(11)
H8A H -0.260(2) -0.006(3) 0.138(2)
O2A O -0.10461(11) -0.10134(14) 0.30044(11)
H9A H -0.059(3) -0.159(3) 0.346(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
N1 H1 0.812 1_555 1_555
C1 N1 1.334 1_555 1_555
C2 C1 1.407 1_555 1_555
H2 C2 0.949 1_555 1_555
C3 C2 1.369 1_555 1_555
H3 C3 0.950 1_555 1_555
C4 C3 1.412 1_555 1_555
C5 C4 1.411 1_555 1_555
C6 C5 1.382 1_555 1_555
C7 C6 1.406 1_555 1_555
H4 C7 0.950 1_555 1_555
C8 C7 1.379 1_555 1_555
C9 N1 1.377 1_555 1_555
C10 C1 1.494 1_555 1_555
H5 C10 0.980 1_555 1_555
H6 C10 0.980 1_555 1_555
H7 C10 0.980 1_555 1_555
O1 C5 1.355 1_555 1_555
H8 O1 0.858 1_555 1_555
O2 C6 1.366 1_555 1_555
H9 O2 0.804 1_555 1_555
O3 H10 0.881 1_555 1_555
H11 O3 0.856 1_555 1_555
N1A H1A 0.812 1_555 1_555
C1A N1A 1.334 1_555 1_555
C2A C1A 1.407 1_555 1_555
H2A C2A 0.949 1_555 1_555
C3A C2A 1.369 1_555 1_555
H3A C3A 0.950 1_555 1_555
C4A C3A 1.412 1_555 1_555
C5A C4A 1.411 1_555 1_555
C6A C5A 1.382 1_555 1_555
C7A C6A 1.406 1_555 1_555
H4A C7A 0.950 1_555 1_555
C8A C8 1.494 1_555 1_555
C9A N1A 1.377 1_555 1_555
C10A C1A 1.494 1_555 1_555
H5A C10A 0.980 1_555 1_555
H6A C10A 0.980 1_555 1_555
H7A C10A 0.980 1_555 1_555
O1A C5A 1.355 1_555 1_555
H8A O1A 0.858 1_555 1_555
O2A C6A 1.366 1_555 1_555
H9A O2A 0.804 1_555 1_555
C4 C9 1.421 1_555 1_555
C8 C9 1.411 1_555 1_555
C4A C9A 1.421 1_555 1_555
C7A C8A 1.379 1_555 1_555
C8A C9A 1.411 1_555 1_555
#END
