
#######################################################################
#
#                 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_ALOVOO
_audit_creation_date 2016-05-17
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD ALOVOO
_database_code_depnum_ccdc_archive 'CCDC 1475906'
_chemical_formula_sum 'C10 H12 O2'
_chemical_formula_moiety
;
C10 H12 O2
;
_journal_coden_Cambridge 1078
_journal_year 2016
_journal_name_full 'CSD Communication(Private Communication) '
loop_
_publ_author_name
"M.E.Light"
"S.Bain"
"J.Kilburn"
_chemical_name_systematic
;
1,1'-Bi-(cyclopentylidene)-3,3'-dione
;
_cell_volume    453.577
_exptl_crystal_colour 'colorless'
_exptl_crystal_density_diffrn 1.202
_exptl_crystal_description 'Blade'
_diffrn_ambient_temperature 293
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.0914
_refine_ls_wR_factor_gt 0.0914
_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 6.1047(4)
_cell_length_b 7.7675(6)
_cell_length_c 9.6052(8)
_cell_angle_alpha 90
_cell_angle_beta 95.215(5)
_cell_angle_gamma 90
_cell_formula_units_Z 2
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
O 0.68
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
O1 O 0.8185(6) 0.4975(4) 0.8548(4)
C1 C 0.9871(8) 0.2158(6) 0.8932(5)
H1 H 1.13860 0.25170 0.91480
H2 H 0.96810 0.17720 0.79680
C2 C 0.8312(7) 0.3617(6) 0.9169(4)
C3 C 0.9272(10) 0.0732(7) 0.9919(6)
C4 C 0.6948(9) 0.3123(6) 1.0339(6)
H3 H 0.54110 0.29940 0.99980
H4 H 0.70710 0.39800 1.10760
C5 C 0.7916(15) 0.1422(9) 1.0856(10)
H5 H 0.87530 0.15910 1.17520
H6 H 0.67350 0.06190 1.09880
O1B O 1.1815(6) -0.4975(4) 1.1452(4)
C1B C 1.0129(8) -0.2158(6) 1.1068(5)
H1B H 0.86140 -0.25170 1.08520
H2B H 1.03190 -0.17720 1.20320
C2B C 1.1688(7) -0.3617(6) 1.0831(4)
C3B C 1.0728(10) -0.0732(7) 1.0081(6)
C4B C 1.3052(9) -0.3123(6) 0.9661(6)
H3B H 1.45890 -0.29940 1.00020
H4B H 1.29290 -0.39800 0.89240
C5B C 1.2084(15) -0.1422(9) 0.9144(10)
H5B H 1.12470 -0.15910 0.82480
H6B H 1.32650 -0.06190 0.90120
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
O1 C2 1.211 1_555 1_555
C1 H1 0.970 1_555 1_555
H2 C1 0.970 1_555 1_555
C2 C1 1.510 1_555 1_555
C3 C1 1.524 1_555 1_555
C4 C2 1.508 1_555 1_555
H3 C4 0.970 1_555 1_555
H4 C4 0.970 1_555 1_555
C5 C3 1.385 1_555 1_555
H5 C5 0.969 1_555 1_555
H6 C5 0.970 1_555 1_555
O1B C2B 1.211 1_555 1_555
C1B H1B 0.970 1_555 1_555
H2B C1B 0.970 1_555 1_555
C2B C1B 1.510 1_555 1_555
C3B C3 1.443 1_555 1_555
C4B C2B 1.508 1_555 1_555
H3B C4B 0.970 1_555 1_555
H4B C4B 0.970 1_555 1_555
C5B C3B 1.385 1_555 1_555
H5B C5B 0.969 1_555 1_555
H6B C5B 0.970 1_555 1_555
C4 C5 1.513 1_555 1_555
C1B C3B 1.524 1_555 1_555
C4B C5B 1.513 1_555 1_555
#END

data_CSD_CIF_BIKXAV
_audit_creation_date 2001-12-19
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD BIKXAV
_chemical_formula_sum 'C40 H60 B2 F8 Ga2'
_chemical_formula_moiety
;
C40 H60 B2 F8 Ga2
;
_journal_coden_Cambridge 4
_journal_volume 122
_journal_year 2000
_journal_page_first 11725
_journal_name_full 'J.Am.Chem.Soc. '
loop_
_publ_author_name
"C.L.B.Macdonald"
"J.D.Gorden"
"A.Voigt"
"A.H.Cowley"
_chemical_name_systematic
;
bis((μ₂-tetrafluoroborato)-(η¹,η³-decamethylgallocenium))
;
_cell_volume   4034.803
_exptl_crystal_colour 'pale yellow'
_exptl_crystal_density_diffrn 1.406
_exptl_crystal_description 'plates'
_diffrn_ambient_temperature 133
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.0478
_refine_ls_wR_factor_gt 0.0478
_symmetry_cell_setting orthorhombic
_symmetry_space_group_name_H-M 'P b c n'
_symmetry_Int_Tables_number 60
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2-x,1/2-y,1/2+z
3 1/2+x,1/2-y,-z
4 -x,y,1/2-z
5 -x,-y,-z
6 -1/2+x,-1/2+y,-1/2-z
7 -1/2-x,-1/2+y,z
8 x,-y,-1/2+z
_cell_length_a 11.972(2)
_cell_length_b 16.481(3)
_cell_length_c 20.449(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
B 0.83
F 0.64
Ga 1.28
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Ga1 Ga 0.1885(1) 0.1316(1) 0.3298(1)
F1 F 0.0430(2) 0.3121(1) 0.2003(1)
F2 F -0.0457(2) -0.0508(1) 0.2988(1)
F3 F 0.0838(2) 0.0454(1) 0.2765(1)
C1 C 0.3182(2) 0.1257(1) 0.2683(1)
F4 F 0.0853(1) 0.2158(1) 0.2746(1)
C2 C 0.1099(2) 0.1327(2) 0.4145(1)
C3 C 0.1963(2) 0.0851(2) 0.5090(1)
C4 C 0.2010(2) 0.1745(2) 0.5092(1)
C5 C -0.0168(2) 0.1351(2) 0.4027(1)
C6 C 0.2405(3) 0.0346(2) 0.5642(1)
B1 B 0.00000 0.2675(2) 0.25000
C7 C 0.1449(2) 0.0595(2) 0.4539(1)
C8 C 0.2534(3) 0.2215(2) 0.5639(1)
B2 B 0.00000 -0.0058(2) 0.25000
C9 C 0.1517(2) 0.2031(2) 0.4547(1)
C10 C 0.1188(3) -0.0257(2) 0.4340(1)
C11 C 0.1355(3) 0.2901(2) 0.4344(1)
C12 C 0.4002(2) 0.1836(2) 0.3590(1)
C13 C 0.3516(2) 0.2019(2) 0.2994(1)
C14 C 0.4034(2) 0.0983(2) 0.3666(2)
C15 C 0.3570(2) 0.0615(2) 0.3124(2)
C16 C 0.2979(3) 0.1159(2) 0.1965(1)
C17 C 0.3412(2) 0.2834(2) 0.2670(2)
C18 C 0.4422(3) 0.2442(2) 0.4077(2)
C19 C 0.3497(3) -0.0279(2) 0.2956(2)
C20 C 0.4493(3) 0.0553(2) 0.4264(2)
H1 H -0.0549(2) 0.1374(9) 0.4440(1)
H2 H -0.0393(3) 0.0871(5) 0.3796(7)
H3 H -0.0353(3) 0.1821(5) 0.3773(6)
H4 H 0.2402(15) -0.0215(2) 0.5517(4)
H5 H 0.1941(9) 0.0419(9) 0.6020(3)
H6 H 0.3155(6) 0.0512(8) 0.5742(6)
H7 H 0.2450(14) 0.2785(2) 0.5558(5)
H8 H 0.3314(4) 0.2083(9) 0.5666(6)
H9 H 0.2174(10) 0.2077(9) 0.6043(2)
H10 H 0.1568(12) -0.0628(2) 0.4625(6)
H11 H 0.1432(13) -0.0644(4) 0.3898(3)
H12 H 0.0397(3) -0.0346(4) 0.4368(8)
H13 H 0.1591(14) 0.3253(2) 0.4692(4)
H14 H 0.0580(3) 0.2996(3) 0.4251(9)
H15 H 0.1792(12) 0.3010(3) 0.3961(5)
H16 H 0.3679(3) 0.1175(12) 0.1736(2)
H17 H 0.2508(14) 0.1591(7) 0.1813(2)
H18 H 0.2619(15) 0.0648(6) 0.1886(2)
H19 H 0.3965(11) 0.2882(5) 0.2332(7)
H20 H 0.3524(17) 0.3254(2) 0.2988(2)
H21 H 0.2681(6) 0.2888(5) 0.2482(8)
H22 H 0.4504(18) 0.2961(4) 0.3869(3)
H23 H 0.5132(9) 0.2268(7) 0.4244(8)
H24 H 0.3899(9) 0.2486(10) 0.4431(6)
H25 H 0.4063(14) -0.0412(4) 0.2641(9)
H26 H 0.2774(8) -0.0396(3) 0.2777(11)
H27 H 0.3609(21) -0.0596(2) 0.3345(3)
H28 H 0.4394(19) -0.0022(3) 0.4216(6)
H29 H 0.4102(14) 0.0735(11) 0.4647(2)
H30 H 0.5274(5) 0.0372(12) 0.4309(7)
F2C F 0.0457(2) -0.0508(1) 0.2012(1)
F3C F -0.0838(2) 0.0454(1) 0.2235(1)
Ga1C Ga -0.1885(1) 0.1316(1) 0.1702(1)
C1C C -0.3182(2) 0.1257(1) 0.2317(1)
C13C C -0.3516(2) 0.2019(2) 0.2006(1)
F4C F -0.0853(1) 0.2158(1) 0.2254(1)
F1C F -0.0430(2) 0.3121(1) 0.2997(1)
C2C C -0.1099(2) 0.1327(2) 0.0855(1)
C5C C 0.0168(2) 0.1351(2) 0.0973(1)
H1C H 0.0549(2) 0.1374(9) 0.0560(1)
H2C H 0.0393(3) 0.0871(5) 0.1204(7)
H3C H 0.0353(3) 0.1821(5) 0.1227(6)
C7C C -0.1449(2) 0.0595(2) 0.0461(1)
C3C C -0.1963(2) 0.0851(2) -0.0090(1)
C4C C -0.2010(2) 0.1745(2) -0.0092(1)
C8C C -0.2534(3) 0.2215(2) -0.0639(1)
H7C H -0.2450(14) 0.2785(2) -0.0558(5)
H8C H -0.3314(4) 0.2083(9) -0.0666(6)
H9C H -0.2174(10) 0.2077(9) -0.1043(2)
C9C C -0.1517(2) 0.2031(2) 0.0453(1)
C11C C -0.1355(3) 0.2901(2) 0.0656(1)
H13C H -0.1591(14) 0.3253(2) 0.0308(4)
H14C H -0.0580(3) 0.2996(3) 0.0749(9)
H15C H -0.1792(12) 0.3010(3) 0.1039(5)
C6C C -0.2405(3) 0.0346(2) -0.0642(1)
H4C H -0.2402(15) -0.0215(2) -0.0517(4)
H5C H -0.1941(9) 0.0419(9) -0.1020(3)
H6C H -0.3155(6) 0.0512(8) -0.0742(6)
C10C C -0.1188(3) -0.0257(2) 0.0660(1)
H10C H -0.1568(12) -0.0628(2) 0.0375(6)
H11C H -0.1432(13) -0.0644(4) 0.1102(3)
H12C H -0.0397(3) -0.0346(4) 0.0632(8)
C15C C -0.3570(2) 0.0615(2) 0.1876(2)
C16C C -0.2979(3) 0.1159(2) 0.3035(1)
H16C H -0.3679(3) 0.1175(12) 0.3264(2)
H17C H -0.2508(14) 0.1591(7) 0.3187(2)
H18C H -0.2619(15) 0.0648(6) 0.3114(2)
C14C C -0.4034(2) 0.0983(2) 0.1334(2)
C12C C -0.4002(2) 0.1836(2) 0.1410(1)
C17C C -0.3412(2) 0.2834(2) 0.2330(2)
H19C H -0.3965(11) 0.2882(5) 0.2668(7)
H20C H -0.3524(17) 0.3254(2) 0.2012(2)
H21C H -0.2681(6) 0.2888(5) 0.2518(8)
C18C C -0.4422(3) 0.2442(2) 0.0923(2)
H22C H -0.4504(18) 0.2961(4) 0.1131(3)
H23C H -0.5132(9) 0.2268(7) 0.0756(8)
H24C H -0.3899(9) 0.2486(10) 0.0569(6)
C20C C -0.4493(3) 0.0553(2) 0.0736(2)
H28C H -0.4394(19) -0.0022(3) 0.0784(6)
H29C H -0.4102(14) 0.0735(11) 0.0353(2)
H30C H -0.5274(5) 0.0372(12) 0.0691(7)
C19C C -0.3497(3) -0.0279(2) 0.2044(2)
H25C H -0.4063(14) -0.0412(4) 0.2359(9)
H26C H -0.2774(8) -0.0396(3) 0.2223(11)
H27C H -0.3609(21) -0.0596(2) 0.1655(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
Ga1 F3 2.186 1_555 1_555
F1 B1 1.356 1_555 1_555
F2 B2 1.358 1_555 1_555
F3 B2 1.419 1_555 1_555
C1 Ga1 2.001 1_555 1_555
F4 Ga1 2.174 1_555 1_555
C2 Ga1 1.971 1_555 1_555
C3 C4 1.474 1_555 1_555
C4 C8 1.498 1_555 1_555
C5 C2 1.536 1_555 1_555
C6 C3 1.499 1_555 1_555
B1 F4 1.422 1_555 1_555
C7 C2 1.510 1_555 1_555
C8 H7 0.959 1_555 1_555
B2 F2C 1.358 1_555 1_555
C9 C2 1.507 1_555 1_555
C10 C7 1.495 1_555 1_555
C11 C9 1.505 1_555 1_555
C12 C13 1.384 1_555 1_555
C13 Ga1 2.354 1_555 1_555
C14 C12 1.415 1_555 1_555
C15 Ga1 2.352 1_555 1_555
C16 C1 1.497 1_555 1_555
C17 C13 1.503 1_555 1_555
C18 C12 1.497 1_555 1_555
C19 C15 1.515 1_555 1_555
C20 C14 1.516 1_555 1_555
H1 C5 0.961 1_555 1_555
H2 C5 0.960 1_555 1_555
H3 C5 0.959 1_555 1_555
H4 C6 0.959 1_555 1_555
H5 C6 0.959 1_555 1_555
H6 C6 0.961 1_555 1_555
H8 C8 0.960 1_555 1_555
H9 C8 0.959 1_555 1_555
H10 C10 0.959 1_555 1_555
H11 C10 1.144 1_555 1_555
H12 C10 0.960 1_555 1_555
H13 C11 0.961 1_555 1_555
H14 C11 0.960 1_555 1_555
H15 C11 0.959 1_555 1_555
H16 C16 0.960 1_555 1_555
H17 C16 0.960 1_555 1_555
H18 C16 0.960 1_555 1_555
H19 C17 0.960 1_555 1_555
H20 C17 0.959 1_555 1_555
H21 C17 0.960 1_555 1_555
H22 C18 0.960 1_555 1_555
H23 C18 0.960 1_555 1_555
H24 C18 0.960 1_555 1_555
H25 C19 0.960 1_555 1_555
H26 C19 0.959 1_555 1_555
H27 C19 0.961 1_555 1_555
H28 C20 0.960 1_555 1_555
H29 C20 0.960 1_555 1_555
H30 C20 0.986 1_555 1_555
F3C B2 1.419 1_555 1_555
Ga1C F3C 2.186 1_555 1_555
C1C Ga1C 2.001 1_555 1_555
C13C Ga1C 2.354 1_555 1_555
F4C B1 1.422 1_555 1_555
F1C B1 1.356 1_555 1_555
C2C Ga1C 1.971 1_555 1_555
C5C C2C 1.536 1_555 1_555
H1C C5C 0.961 1_555 1_555
H2C C5C 0.960 1_555 1_555
H3C C5C 0.959 1_555 1_555
C7C C2C 1.510 1_555 1_555
C3C C7C 1.351 1_555 1_555
C4C C3C 1.474 1_555 1_555
C8C C4C 1.498 1_555 1_555
H7C C8C 0.959 1_555 1_555
H8C C8C 0.960 1_555 1_555
H9C C8C 0.959 1_555 1_555
C9C C2C 1.507 1_555 1_555
C11C C9C 1.505 1_555 1_555
H13C C11C 0.961 1_555 1_555
H14C C11C 0.960 1_555 1_555
H15C C11C 0.959 1_555 1_555
C6C C3C 1.499 1_555 1_555
H4C C6C 0.959 1_555 1_555
H5C C6C 0.959 1_555 1_555
H6C C6C 0.961 1_555 1_555
C10C C7C 1.495 1_555 1_555
H10C C10C 0.959 1_555 1_555
H11C C10C 1.144 1_555 1_555
H12C C10C 0.960 1_555 1_555
C15C Ga1C 2.352 1_555 1_555
C16C C1C 1.497 1_555 1_555
H16C C16C 0.960 1_555 1_555
H17C C16C 0.960 1_555 1_555
H18C C16C 0.960 1_555 1_555
C14C C15C 1.380 1_555 1_555
C12C C13C 1.384 1_555 1_555
C17C C13C 1.503 1_555 1_555
H19C C17C 0.960 1_555 1_555
H20C C17C 0.959 1_555 1_555
H21C C17C 0.960 1_555 1_555
C18C C12C 1.497 1_555 1_555
H22C C18C 0.960 1_555 1_555
H23C C18C 0.960 1_555 1_555
H24C C18C 0.960 1_555 1_555
C20C C14C 1.516 1_555 1_555
H28C C20C 0.960 1_555 1_555
H29C C20C 0.960 1_555 1_555
H30C C20C 0.986 1_555 1_555
C19C C15C 1.515 1_555 1_555
H25C C19C 0.960 1_555 1_555
H26C C19C 0.959 1_555 1_555
H27C C19C 0.961 1_555 1_555
C1 C13 1.463 1_555 1_555
C1 C15 1.466 1_555 1_555
C3 C7 1.351 1_555 1_555
C4 C9 1.346 1_555 1_555
C14 C15 1.380 1_555 1_555
Ga1C F4C 2.174 1_555 1_555
C1C C13C 1.463 1_555 1_555
C1C C15C 1.466 1_555 1_555
C4C C9C 1.346 1_555 1_555
C14C C12C 1.415 1_555 1_555
#END

data_CSD_CIF_CABTUV01
_audit_creation_date 2003-07-03
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD CABTUV01
_database_code_depnum_ccdc_archive 'CCDC 1118666'
_chemical_formula_sum 'C18 H16'
_chemical_formula_moiety
;
C18 H16
;
_journal_coden_Cambridge 603
_journal_volume 21
_journal_year 2002
_journal_page_first 389
_journal_name_full 'Jiegou Huaxue(Chin.)(Chin.J.Struct.Chem.) '
loop_
_publ_author_name
"Mei Luo"
"Huai-Zhu Ma"
"Qing-De Su"
_chemical_name_systematic
;
1,3,1',3'-Tetrahydro-(2,2')biindenylidene
;
_cell_volume    659.658
_exptl_crystal_colour 'colorless'
_exptl_crystal_density_diffrn 1.17
_exptl_special_details
;
polymorph 2

;
_exptl_crystal_description 'block'
_diffrn_ambient_temperature 293
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.056
_refine_ls_wR_factor_gt 0.056
_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 6.3449(9)
_cell_length_b 6.6297(9)
_cell_length_c 15.727(2)
_cell_angle_alpha 90
_cell_angle_beta 94.338(3)
_cell_angle_gamma 90
_cell_formula_units_Z 2
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C 0.1959(3) 0.8532(2) 0.9117(1)
C2 C 0.2296(3) 0.6835(3) 0.9741(2)
C3 C 0.0194(3) 0.5918(3) 0.9784(1)
C4 C -0.1296(4) 0.6812(3) 0.9120(1)
C5 C -0.0100(3) 0.8514(2) 0.8758(1)
C6 C -0.0767(4) 0.9923(3) 0.8148(1)
C7 C 0.0656(4) 1.1334(3) 0.7898(1)
C8 C 0.2701(4) 1.1356(3) 0.8252(1)
C9 C 0.3380(3) 0.9958(3) 0.8867(1)
C3B C -0.0194(3) 0.4082(3) 1.0216(1)
C2B C -0.2296(3) 0.3165(3) 1.0259(2)
C1B C -0.1959(3) 0.1468(2) 1.0883(1)
C5B C 0.0100(3) 0.1486(2) 1.1242(1)
C4B C 0.1296(4) 0.3188(3) 1.0880(1)
C6B C 0.0767(4) 0.0077(3) 1.1852(1)
C7B C -0.0656(4) -0.1334(3) 1.2102(1)
C8B C -0.2701(4) -0.1356(3) 1.1748(1)
C9B C -0.3380(3) 0.0042(3) 1.1133(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
C1 C2 1.498 1_555 1_555
C2 C3 1.472 1_555 1_555
C3 C4 1.479 1_555 1_555
C4 C5 1.496 1_555 1_555
C5 C1 1.383 1_555 1_555
C6 C5 1.382 1_555 1_555
C7 C6 1.378 1_555 1_555
C8 C7 1.373 1_555 1_555
C9 C1 1.384 1_555 1_555
C3B C3 1.424 1_555 1_555
C2B C3B 1.472 1_555 1_555
C1B C2B 1.498 1_555 1_555
C5B C1B 1.383 1_555 1_555
C4B C3B 1.479 1_555 1_555
C6B C5B 1.382 1_555 1_555
C7B C6B 1.378 1_555 1_555
C8B C7B 1.373 1_555 1_555
C9B C1B 1.384 1_555 1_555
C8 C9 1.385 1_555 1_555
C5B C4B 1.496 1_555 1_555
C8B C9B 1.385 1_555 1_555
#END

data_CSD_CIF_EKEFOR
_audit_creation_date 2016-04-20
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD EKEFOR
_database_code_depnum_ccdc_archive 'CCDC 1440352'
_chemical_formula_sum 'C37 H48 N2 Ti1'
_chemical_formula_moiety
;
C37 H48 N2 Ti1
;
_journal_coden_Cambridge 1220
_journal_volume 22
_journal_year 2016
_journal_page_first 4405
_journal_name_full 'Chem.-Eur.J. '
loop_
_publ_author_name
"M.Manen"
"C.Adler"
"R.Beckhaus"
_chemical_name_systematic
;
bis(η²,η²-2-(Cyclopenta-2,4-dien-1-ylidene)adamantane)-(1,3,4,5-tetramet
hyl-2,3-dihydro-1H-imidazol-2-ylidene)-titanium
;
_chemical_melting_point 385.15
_cell_volume   2946.963
_exptl_crystal_colour 'dark red'
_exptl_crystal_density_diffrn 1.282
_exptl_special_details
;
Published unit-cell dimensions differ slightly from those deposited

;
_exptl_crystal_description 'block'
_exptl_crystal_preparation 'hexane'
_diffrn_ambient_temperature 100.2
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.0366
_refine_ls_wR_factor_gt 0.0366
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 21/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 12.5540(13)
_cell_length_b 11.1472(11)
_cell_length_c 21.472(2)
_cell_angle_alpha 90
_cell_angle_beta 101.263(4)
_cell_angle_gamma 90
_cell_formula_units_Z 4
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
N 0.68
Ti 1.60
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Ti1 Ti 0.43381(3) 0.68145(3) 0.13677(2)
N1 N 0.24011(13) 0.53384(15) 0.03487(8)
N2 N 0.21146(13) 0.50638(15) 0.12836(8)
C1 C 0.27806(16) 0.56896(19) 0.09637(10)
C2 C 0.15604(17) 0.45081(19) 0.02937(10)
C3 C 0.13743(16) 0.43376(19) 0.08833(10)
C4 C 0.27795(17) 0.5765(2) -0.02134(9)
H1 H 0.32510 0.64650 -0.01010
H2 H 0.21540 0.59920 -0.05410
H3 H 0.31880 0.51270 -0.03750
C5 C 0.10736(18) 0.3923(2) -0.03231(10)
H4 H 0.07380 0.45350 -0.06270
H5 H 0.05200 0.33440 -0.02550
H6 H 0.16430 0.35070 -0.04920
C6 C 0.05808(18) 0.3540(2) 0.11130(11)
H7 H 0.09690 0.28740 0.13560
H8 H 0.00640 0.32220 0.07490
H9 H 0.01880 0.39990 0.13850
C7 C 0.21220(17) 0.5139(2) 0.19649(10)
H10 H 0.28510 0.53610 0.21910
H11 H 0.19210 0.43590 0.21180
H12 H 0.15990 0.57480 0.20410
C8 C 0.36202(17) 0.85759(19) 0.15203(10)
C9 C 0.47592(17) 0.8688(2) 0.17848(10)
H13 H 0.52520 0.92000 0.16280
C10 C 0.50298(18) 0.7918(2) 0.23132(10)
H14 H 0.57350 0.78100 0.25640
C11 C 0.40785(18) 0.7337(2) 0.24051(10)
H15 H 0.40310 0.67670 0.27270
C12 C 0.32099(18) 0.77462(19) 0.19374(10)
H16 H 0.24720 0.75160 0.19010
C13 C 0.31563(17) 0.86853(19) 0.08658(10)
C14 C 0.19207(16) 0.87918(19) 0.06931(10)
H17 H 0.15810 0.82200 0.09560
C15 C 0.14934(17) 0.85483(19) -0.0010(1)
H18 H 0.06950 0.86540 -0.01080
H19 H 0.16570 0.77100 -0.01100
C16 C 0.20212(17) 0.9410(2) -0.04181(10)
H20 H 0.17470 0.92360 -0.08780
C17 C 0.32646(17) 0.9253(2) -0.0256(1)
H21 H 0.34570 0.84220 -0.03530
H22 H 0.36100 0.98080 -0.05180
C18 C 0.36861(17) 0.95168(19) 0.04512(10)
H23 H 0.44920 0.94120 0.05550
C19 C 0.16304(17) 1.00975(19) 0.08428(10)
H24 H 0.08320 1.02020 0.07490
H25 H 0.18980 1.02690 0.12990
C20 C 0.21548(17) 1.0972(2) 0.04359(10)
H26 H 0.19640 1.18140 0.05310
C21 C 0.33934(17) 1.08205(19) 0.05880(11)
H27 H 0.36760 1.10130 0.10400
H28 H 0.37310 1.13780 0.03240
C22 C 0.17368(17) 1.0706(2) -0.02695(10)
H29 H 0.20720 1.12700 -0.05310
H30 H 0.09400 1.08190 -0.03750
C23 C 0.55626(16) 0.53859(19) 0.13601(10)
C24 C 0.61796(16) 0.6465(2) 0.15049(10)
H31 H 0.66580 0.66330 0.18960
C25 C 0.59640(17) 0.7244(2) 0.09746(10)
H32 H 0.62530 0.80280 0.09540
C26 C 0.52517(16) 0.66605(19) 0.04853(10)
H33 H 0.49800 0.69740 0.00740
C27 C 0.50084(16) 0.5524(2) 0.07115(10)
H34 H 0.45500 0.49410 0.04720
C28 C 0.51785(16) 0.46699(19) 0.18187(10)
C29 C 0.47331(16) 0.34225(19) 0.16209(10)
H35 H 0.42390 0.34650 0.11950
C30 C 0.41263(17) 0.2870(2) 0.21066(10)
H36 H 0.34790 0.33610 0.21320
H37 H 0.38780 0.20510 0.19700
C31 C 0.48776(17) 0.2815(2) 0.27603(10)
H38 H 0.44740 0.24670 0.30760
C32 C 0.52511(18) 0.4089(2) 0.29639(10)
H39 H 0.57240 0.40690 0.33910
H40 H 0.46120 0.45960 0.29870
C33 C 0.58782(17) 0.4629(2) 0.24827(10)
H41 H 0.61280 0.54570 0.26190
C34 C 0.57214(17) 0.2616(2) 0.15816(10)
H42 H 0.54700 0.17990 0.14440
H43 H 0.61190 0.29480 0.12650
C35 C 0.64773(17) 0.2559(2) 0.22352(10)
H44 H 0.71180 0.20430 0.22080
C36 C 0.68728(17) 0.3825(2) 0.24547(10)
H45 H 0.72960 0.41710 0.21540
H46 H 0.73500 0.37830 0.28800
C37 C 0.58619(17) 0.2021(2) 0.27209(11)
H47 H 0.56160 0.11990 0.25900
H48 H 0.63490 0.19740 0.31430
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Ti1 C1 2.342 1_555 1_555
N1 C1 1.371 1_555 1_555
N2 C1 1.372 1_555 1_555
C2 N1 1.391 1_555 1_555
C3 N2 1.395 1_555 1_555
C4 N1 1.460 1_555 1_555
H1 C4 0.981 1_555 1_555
H2 C4 0.980 1_555 1_555
H3 C4 0.979 1_555 1_555
C5 C2 1.496 1_555 1_555
H4 C5 0.980 1_555 1_555
H5 C5 0.980 1_555 1_555
H6 C5 0.979 1_555 1_555
C6 C3 1.489 1_555 1_555
H7 C6 0.981 1_555 1_555
H8 C6 0.979 1_555 1_555
H9 C6 0.979 1_555 1_555
C7 N2 1.464 1_555 1_555
H10 C7 0.980 1_555 1_555
H11 C7 0.980 1_555 1_555
H12 C7 0.980 1_555 1_555
C8 C9 1.437 1_555 1_555
C9 Ti1 2.293 1_555 1_555
H13 C9 0.950 1_555 1_555
C10 Ti1 2.388 1_555 1_555
H14 C10 0.950 1_555 1_555
C11 Ti1 2.386 1_555 1_555
H15 C11 0.949 1_555 1_555
C12 Ti1 2.293 1_555 1_555
H16 C12 0.950 1_555 1_555
C13 C8 1.418 1_555 1_555
C14 C13 1.527 1_555 1_555
H17 C14 1.000 1_555 1_555
C15 C14 1.525 1_555 1_555
H18 C15 0.990 1_555 1_555
H19 C15 0.989 1_555 1_555
C16 C15 1.535 1_555 1_555
H20 C16 0.999 1_555 1_555
C17 C16 1.541 1_555 1_555
H21 C17 0.990 1_555 1_555
H22 C17 0.991 1_555 1_555
C18 C13 1.525 1_555 1_555
H23 C18 0.999 1_555 1_555
C19 C14 1.549 1_555 1_555
H24 C19 0.990 1_555 1_555
H25 C19 0.990 1_555 1_555
C20 C19 1.540 1_555 1_555
H26 C20 1.000 1_555 1_555
C21 C18 1.541 1_555 1_555
H27 C21 0.990 1_555 1_555
H28 C21 0.990 1_555 1_555
C22 C16 1.537 1_555 1_555
H29 C22 0.990 1_555 1_555
H30 C22 0.990 1_555 1_555
C23 C24 1.432 1_555 1_555
C24 Ti1 2.306 1_555 1_555
H31 C24 0.951 1_555 1_555
C25 Ti1 2.404 1_555 1_555
H32 C25 0.951 1_555 1_555
C26 Ti1 2.405 1_555 1_555
H33 C26 0.949 1_555 1_555
C27 Ti1 2.286 1_555 1_555
H34 C27 0.950 1_555 1_555
C28 C23 1.423 1_555 1_555
C29 C28 1.528 1_555 1_555
H35 C29 1.001 1_555 1_555
C30 C29 1.535 1_555 1_555
H36 C30 0.990 1_555 1_555
H37 C30 0.990 1_555 1_555
C31 C30 1.532 1_555 1_555
H38 C31 1.000 1_555 1_555
C32 C31 1.532 1_555 1_555
H39 C32 0.991 1_555 1_555
H40 C32 0.991 1_555 1_555
C33 C28 1.522 1_555 1_555
H41 C33 1.000 1_555 1_555
C34 C29 1.548 1_555 1_555
H42 C34 0.990 1_555 1_555
H43 C34 0.990 1_555 1_555
C35 C34 1.534 1_555 1_555
H44 C35 1.000 1_555 1_555
C36 C33 1.548 1_555 1_555
H45 C36 0.991 1_555 1_555
H46 C36 0.991 1_555 1_555
C37 C31 1.536 1_555 1_555
H47 C37 0.990 1_555 1_555
H48 C37 0.991 1_555 1_555
C2 C3 1.345 1_555 1_555
C8 C12 1.450 1_555 1_555
C9 C10 1.410 1_555 1_555
C10 C11 1.406 1_555 1_555
C11 C12 1.406 1_555 1_555
C17 C18 1.536 1_555 1_555
C20 C21 1.534 1_555 1_555
C20 C22 1.532 1_555 1_555
C23 C27 1.438 1_555 1_555
C24 C25 1.415 1_555 1_555
C25 C26 1.400 1_555 1_555
C26 C27 1.411 1_555 1_555
C32 C33 1.539 1_555 1_555
C35 C36 1.539 1_555 1_555
C35 C37 1.536 1_555 1_555
#END

data_CSD_CIF_FAZWIM
_audit_creation_date 1987-10-26
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD FAZWIM
_chemical_formula_sum 'C22 H20 Fe2'
_chemical_formula_moiety
;
C22 H20 Fe2
;
_journal_coden_Cambridge 367
_journal_volume 12
_journal_year 1986
_journal_page_first 978
_journal_name_full 'Koord.Khim.(Russ.)(Coord.Chem.) '
loop_
_publ_author_name
"V.G.Andrianov"
"Yu.T.Struchkov"
"V.A.Petrakova"
"N.A.Vol'kenau"
_chemical_name_systematic
;
(η¹⁰-Biphenyl)-bis(η⁵-cyclopentadienyl)-di-iron
;
_cell_volume   1650.471
_diffrn_ambient_temperature 153.15
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.08
_refine_ls_wR_factor_gt 0.08
_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 18.631(5)
_cell_length_b 10.011(2)
_cell_length_c 8.849(3)
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
Fe 1.34
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Fe1 Fe 0.1272(1) 0.4929(2) 0.2633(2)
C1 C 0.0262(6) 0.5363(13) 0.0539(16)
C2 C 0.0167(5) 0.4980(16) 0.2209(13)
C3 C 0.0403(6) 0.3610(14) 0.2742(15)
C4 C 0.0958(7) 0.3112(13) 0.2047(16)
C5 C 0.1286(9) 0.3691(14) 0.0811(14)
C6 C 0.1042(6) 0.4972(17) 0.0310(11)
C7 C 0.2329(6) 0.5426(13) 0.3022(15)
C8 C 0.2036(7) 0.4761(12) 0.4301(13)
C9 C 0.1447(7) 0.5586(19) 0.4816(15)
C10 C 0.1377(8) 0.6625(20) 0.3892(20)
C11 C 0.1891(7) 0.6399(19) 0.2777(17)
C1D C -0.0262(6) 0.4637(13) -0.0539(16)
C2D C -0.0167(5) 0.5020(16) -0.2209(13)
C6D C -0.1042(6) 0.5028(17) -0.0310(11)
Fe1D Fe -0.1272(1) 0.5071(2) -0.2633(2)
C3D C -0.0403(6) 0.6390(14) -0.2742(15)
C5D C -0.1286(9) 0.6309(14) -0.0811(14)
C4D C -0.0958(7) 0.6888(13) -0.2047(16)
C7D C -0.2329(6) 0.4574(13) -0.3022(15)
C8D C -0.2036(7) 0.5239(12) -0.4301(13)
C9D C -0.1447(7) 0.4414(19) -0.4816(15)
C10D C -0.1377(8) 0.3375(20) -0.3892(20)
C11D C -0.1891(7) 0.3601(19) -0.2777(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
Fe1 C2 2.093 1_555 1_555
C1 C2 1.537 1_555 1_555
C2 C3 1.516 1_555 1_555
C3 Fe1 2.091 1_555 1_555
C4 Fe1 1.980 1_555 1_555
C5 Fe1 2.034 1_555 1_555
C6 Fe1 2.100 1_555 1_555
C7 Fe1 2.060 1_555 1_555
C8 Fe1 2.057 1_555 1_555
C9 Fe1 2.067 1_555 1_555
C10 Fe1 2.040 1_555 1_555
C11 Fe1 1.874 1_555 1_555
C1D C1 1.546 1_555 1_555
C2D C1D 1.537 1_555 1_555
C6D C1D 1.519 1_555 1_555
Fe1D C2D 2.093 1_555 1_555
C3D C2D 1.516 1_555 1_555
C5D C6D 1.431 1_555 1_555
C4D Fe1D 1.980 1_555 1_555
C7D Fe1D 2.060 1_555 1_555
C8D Fe1D 2.057 1_555 1_555
C9D Fe1D 2.067 1_555 1_555
C10D Fe1D 2.040 1_555 1_555
C11D Fe1D 1.874 1_555 1_555
C1 C6 1.519 1_555 1_555
C3 C4 1.302 1_555 1_555
C4 C5 1.380 1_555 1_555
C5 C6 1.431 1_555 1_555
C7 C8 1.422 1_555 1_555
C7 C11 1.289 1_555 1_555
C8 C9 1.447 1_555 1_555
C9 C10 1.329 1_555 1_555
C10 C11 1.393 1_555 1_555
C6D Fe1D 2.100 1_555 1_555
Fe1D C3D 2.091 1_555 1_555
Fe1D C5D 2.034 1_555 1_555
C3D C4D 1.302 1_555 1_555
C5D C4D 1.380 1_555 1_555
C7D C8D 1.422 1_555 1_555
C7D C11D 1.289 1_555 1_555
C8D C9D 1.447 1_555 1_555
C9D C10D 1.329 1_555 1_555
C10D C11D 1.393 1_555 1_555
#END

data_CSD_CIF_FEBXAM
_audit_creation_date 2005-04-29
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD FEBXAM
_database_code_depnum_ccdc_archive 'CCDC 240968'
_chemical_formula_sum 'C40 H60 Cl2 Ga3 Rh1'
_chemical_formula_moiety
;
C40 H60 Cl2 Ga3 Rh1
;
_journal_coden_Cambridge 222
_journal_year 2005
_journal_page_first 55
_journal_name_full 'Dalton Trans. '
loop_
_publ_author_name
"T.Steinke"
"C.Gemel"
"M.Cokoja"
"M.Winter"
"R.A.Fischer"
_chemical_name_systematic
;
(η⁵-Pentamethyl-cyclopentadienyl)-(η³-pentamethyl-cyclopentadienyl)-(pen
tamethyl-cyclopentadienyl)-dichloro-tri-gallium-rhodium
;
_cell_volume   8027.549
_exptl_crystal_colour 'red'
_exptl_crystal_density_diffrn 1.529
_exptl_special_details
;
air-sensitive

;
_exptl_crystal_description 'prism'
_exptl_crystal_preparation 'toluene'
_diffrn_ambient_temperature 213
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.0559
_refine_ls_wR_factor_gt 0.0559
_symmetry_cell_setting orthorhombic
_symmetry_space_group_name_H-M 'P b c a'
_symmetry_Int_Tables_number 61
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2-x,-y,1/2+z
3 -x,1/2+y,1/2-z
4 1/2+x,1/2-y,-z
5 -x,-y,-z
6 -1/2+x,y,-1/2-z
7 x,-1/2-y,-1/2+z
8 -1/2-x,-1/2+y,z
_cell_length_a 10.707(4)
_cell_length_b 21.664(9)
_cell_length_c 34.608(14)
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 8
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.87
H 0.23
Cl 0.99
Ga 1.27
Rh 1.48
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C -0.1779(5) 0.0312(3) 0.14107(19)
C2 C -0.1460(6) 0.0022(3) 0.17872(19)
C3 C -0.0459(6) -0.0356(3) 0.1729(2)
C4 C -0.0126(6) -0.0356(3) 0.1324(2)
C5 C -0.0927(6) 0.0016(3) 0.11301(19)
C6 C -0.3180(6) 0.0336(3) 0.1309(2)
H1 H -0.35070 -0.00800 0.12920
H2 H -0.32890 0.05430 0.10630
H3 H -0.36250 0.05610 0.15090
C7 C -0.2206(6) 0.0088(3) 0.2149(2)
H4 H -0.18100 -0.01450 0.23550
H5 H -0.30430 -0.00690 0.21070
H6 H -0.22490 0.05200 0.22210
C8 C 0.0213(6) -0.0746(3) 0.2030(2)
H7 H -0.01620 -0.06780 0.22810
H8 H 0.10880 -0.06310 0.20380
H9 H 0.01410 -0.11790 0.19610
C9 C 0.0944(6) -0.0712(3) 0.1158(2)
H10 H 0.09880 -0.06390 0.08820
H11 H 0.08200 -0.11490 0.12050
H12 H 0.17160 -0.05790 0.12780
C10 C -0.1064(8) 0.0100(4) 0.0703(2)
H13 H -0.04180 -0.01310 0.05710
H14 H -0.09850 0.05350 0.06400
H15 H -0.18780 -0.00470 0.06220
C11 C 0.2259(6) 0.1014(3) 0.0371(2)
C12 C 0.3234(6) 0.1396(4) 0.0510(2)
C13 C 0.2862(6) 0.2015(4) 0.0484(2)
C14 C 0.1662(7) 0.2036(3) 0.0312(2)
C15 C 0.1274(6) 0.1416(3) 0.02397(19)
C16 C 0.2340(8) 0.0337(4) 0.0307(2)
H16 H 0.27850 0.02560 0.00680
H17 H 0.15050 0.01650 0.02900
H18 H 0.27830 0.01460 0.05200
C17 C 0.4511(7) 0.1152(5) 0.0631(3)
H19 H 0.50690 0.11570 0.04100
H20 H 0.44260 0.07320 0.07250
H21 H 0.48500 0.14110 0.08340
C18 C 0.3571(8) 0.2581(4) 0.0620(3)
H22 H 0.41490 0.27120 0.04210
H23 H 0.40320 0.24810 0.08540
H24 H 0.29860 0.29120 0.06750
C19 C 0.0951(8) 0.2610(4) 0.0204(2)
H25 H 0.12220 0.27520 -0.00480
H26 H 0.11070 0.29290 0.03950
H27 H 0.00640 0.25180 0.01970
C20 C 0.0134(6) 0.1226(4) 0.0014(2)
H28 H 0.03390 0.12080 -0.02590
H29 H -0.05270 0.15250 0.00550
H30 H -0.01430 0.08230 0.01010
C21 C -0.2093(6) 0.3204(3) 0.1322(2)
C22 C -0.1476(6) 0.3445(3) 0.1656(2)
C23 C -0.0399(6) 0.3761(3) 0.1536(2)
C24 C -0.0319(6) 0.3720(3) 0.1125(2)
C25 C -0.1367(6) 0.3383(3) 0.0990(2)
C26 C -0.3427(6) 0.2981(3) 0.1307(2)
H31 H -0.39870 0.33330 0.13060
H32 H -0.35980 0.27260 0.15310
H33 H -0.35540 0.27400 0.10740
C27 C -0.2006(6) 0.3428(3) 0.2056(2)
H34 H -0.23260 0.38330 0.21240
H35 H -0.13570 0.33110 0.22380
H36 H -0.26790 0.31280 0.20670
C28 C 0.0481(6) 0.4125(3) 0.1787(2)
H37 H 0.02370 0.40810 0.20550
H38 H 0.04490 0.45570 0.17140
H39 H 0.13240 0.39700 0.17530
C29 C 0.0658(7) 0.4028(4) 0.0878(3)
H40 H 0.05100 0.39280 0.06090
H41 H 0.14790 0.38820 0.09540
H42 H 0.06130 0.44720 0.09140
C30 C -0.1812(7) 0.3328(4) 0.0581(2)
H43 H -0.21260 0.37240 0.04940
H44 H -0.24760 0.30230 0.05670
H45 H -0.11240 0.32000 0.04170
C31 C 0.1111(5) 0.1394(3) 0.21189(18)
C32 C 0.1168(5) 0.2055(3) 0.21254(18)
C33 C 0.2249(5) 0.2255(3) 0.19125(19)
C34 C 0.2828(5) 0.1724(3) 0.17659(19)
C35 C 0.2118(5) 0.1195(3) 0.18758(18)
C36 C 0.0287(6) 0.1011(3) 0.23736(19)
H46 H 0.07100 0.09330 0.26170
H47 H 0.01050 0.06220 0.22470
H48 H -0.04860 0.12310 0.24220
C37 C 0.0371(6) 0.2446(3) 0.2389(2)
H49 H 0.07780 0.24850 0.26390
H50 H -0.04380 0.22510 0.24230
H51 H 0.02600 0.28520 0.22770
C38 C 0.2759(6) 0.2897(3) 0.1890(2)
H52 H 0.33400 0.29640 0.21010
H53 H 0.20780 0.31910 0.19090
H54 H 0.31880 0.29520 0.16460
C39 C 0.4074(6) 0.1703(4) 0.1567(2)
H55 H 0.47330 0.16870 0.17590
H56 H 0.41760 0.20680 0.14090
H57 H 0.41180 0.13380 0.14050
C40 C 0.2496(6) 0.0539(3) 0.1804(2)
H58 H 0.30620 0.04050 0.20060
H59 H 0.29100 0.05090 0.15560
H60 H 0.17600 0.02780 0.18050
Cl1 Cl -0.19811(15) 0.16732(8) 0.08589(5)
Cl2 Cl -0.25095(14) 0.16772(7) 0.18770(5)
Ga1 Ga -0.11210(6) 0.12167(3) 0.14454(2)
Ga2 Ga 0.13370(7) 0.15327(4) 0.08775(2)
Ga3 Ga -0.05354(8) 0.25712(4) 0.13284(3)
Rh1 Rh 0.08579(4) 0.17698(2) 0.152585(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
C1 C2 1.486 1_555 1_555
C2 C3 1.364 1_555 1_555
C3 C4 1.446 1_555 1_555
C4 C5 1.355 1_555 1_555
C5 C1 1.479 1_555 1_555
C6 C1 1.542 1_555 1_555
H1 C6 0.969 1_555 1_555
H2 C6 0.969 1_555 1_555
H3 C6 0.971 1_555 1_555
C7 C2 1.492 1_555 1_555
H4 C7 0.971 1_555 1_555
H5 C7 0.970 1_555 1_555
H6 C7 0.970 1_555 1_555
C8 C3 1.522 1_555 1_555
H7 C8 0.968 1_555 1_555
H8 C8 0.970 1_555 1_555
H9 C8 0.971 1_555 1_555
C9 C4 1.496 1_555 1_555
H10 C9 0.969 1_555 1_555
H11 C9 0.970 1_555 1_555
H12 C9 0.969 1_555 1_555
C10 C5 1.496 1_555 1_555
H13 C10 0.968 1_555 1_555
H14 C10 0.971 1_555 1_555
H15 C10 0.969 1_555 1_555
C11 C12 1.416 1_555 1_555
C12 C13 1.402 1_555 1_555
C13 C14 1.417 1_555 1_555
C14 C15 1.428 1_555 1_555
C15 C11 1.441 1_555 1_555
C16 C11 1.486 1_555 1_555
H16 C16 0.971 1_555 1_555
H17 C16 0.970 1_555 1_555
H18 C16 0.969 1_555 1_555
C17 C12 1.525 1_555 1_555
H19 C17 0.971 1_555 1_555
H20 C17 0.971 1_555 1_555
H21 C17 0.970 1_555 1_555
C18 C13 1.517 1_555 1_555
H22 C18 0.968 1_555 1_555
H23 C18 0.973 1_555 1_555
H24 C18 0.971 1_555 1_555
C19 C14 1.505 1_555 1_555
H25 C19 0.969 1_555 1_555
H26 C19 0.971 1_555 1_555
H27 C19 0.971 1_555 1_555
C20 C15 1.506 1_555 1_555
H28 C20 0.971 1_555 1_555
H29 C20 0.970 1_555 1_555
H30 C20 0.970 1_555 1_555
C21 C22 1.430 1_555 1_555
C22 C23 1.404 1_555 1_555
C23 C24 1.428 1_555 1_555
C24 C25 1.418 1_555 1_555
C25 C21 1.440 1_555 1_555
C26 C21 1.509 1_555 1_555
H31 C26 0.970 1_555 1_555
H32 C26 0.969 1_555 1_555
H33 C26 0.970 1_555 1_555
C27 C22 1.497 1_555 1_555
H34 C27 0.971 1_555 1_555
H35 C27 0.972 1_555 1_555
H36 C27 0.971 1_555 1_555
C28 C23 1.505 1_555 1_555
H37 C28 0.968 1_555 1_555
H38 C28 0.970 1_555 1_555
H39 C28 0.970 1_555 1_555
C29 C24 1.507 1_555 1_555
H40 C29 0.969 1_555 1_555
H41 C29 0.971 1_555 1_555
H42 C29 0.971 1_555 1_555
C30 C25 1.498 1_555 1_555
H43 C30 0.969 1_555 1_555
H44 C30 0.972 1_555 1_555
H45 C30 0.970 1_555 1_555
C31 C32 1.433 1_555 1_555
C32 C33 1.439 1_555 1_555
C33 C34 1.402 1_555 1_555
C34 C35 1.427 1_555 1_555
C35 C31 1.434 1_555 1_555
C36 C31 1.498 1_555 1_555
H46 C36 0.971 1_555 1_555
H47 C36 0.970 1_555 1_555
H48 C36 0.970 1_555 1_555
C37 C32 1.509 1_555 1_555
H49 C37 0.972 1_555 1_555
H50 C37 0.971 1_555 1_555
H51 C37 0.968 1_555 1_555
C38 C33 1.496 1_555 1_555
H52 C38 0.970 1_555 1_555
H53 C38 0.970 1_555 1_555
H54 C38 0.969 1_555 1_555
C39 C34 1.502 1_555 1_555
H55 C39 0.970 1_555 1_555
H56 C39 0.968 1_555 1_555
H57 C39 0.970 1_555 1_555
C40 C35 1.498 1_555 1_555
H58 C40 0.970 1_555 1_555
H59 C40 0.968 1_555 1_555
H60 C40 0.970 1_555 1_555
Cl1 Ga1 2.438 1_555 1_555
Cl2 Ga1 2.332 1_555 1_555
Ga1 C1 2.086 1_555 1_555
Ga2 C11 2.304 1_555 1_555
Ga3 C21 2.159 1_555 1_555
Rh1 C31 2.225 1_555 1_555
C12 Ga2 2.415 1_555 1_555
C13 Ga2 2.369 1_555 1_555
C14 Ga2 2.267 1_555 1_555
C15 Ga2 2.223 1_555 1_555
C22 Ga3 2.426 1_555 1_555
C25 Ga3 2.293 1_555 1_555
C32 Rh1 2.190 1_555 1_555
C33 Rh1 2.261 1_555 1_555
C34 Rh1 2.269 1_555 1_555
C35 Rh1 2.199 1_555 1_555
Ga1 Rh1 2.450 1_555 1_555
Ga2 Rh1 2.358 1_555 1_555
Ga3 Rh1 2.389 1_555 1_555
#END

data_CSD_CIF_GAJPAI
_audit_creation_date 1999-04-06
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD GAJPAI
_chemical_formula_sum 'C27 H42 Mg1 N2'
_chemical_formula_moiety
;
C27 H42 Mg1 N2
;
_journal_coden_Cambridge 579
_journal_volume 17
_journal_year 1998
_journal_page_first 3375
_journal_name_full 'Organometallics '
loop_
_publ_author_name
"A.J.Arduengo III"
"F.Davidson"
"R.Krafczyk"
"W.J.Marshall"
"M.Tamm"
_chemical_name_systematic
;
(1,3,4,5-Tetramethylimidazol-2-ylidene)-(η⁵-pentamethyl-cyclopentadienyl)-(
η³-pentamethyl-cyclopentadienyl)-magnesium
;
_chemical_melting_point 470.15
_cell_volume   1243.804
_exptl_crystal_colour 'colorless'
_exptl_crystal_density_diffrn 1.119
_exptl_special_details
;
Melting point range 470.15-472.15K
isomorphous with the calcium, zinc and barium analogues
;
_exptl_crystal_description 'parallelepiped'
_exptl_crystal_preparation 'toluene'
_diffrn_ambient_temperature 203.15
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.038
_refine_ls_wR_factor_gt 0.038
_symmetry_cell_setting triclinic
_symmetry_space_group_name_H-M 'P -1'
_symmetry_Int_Tables_number 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,-z
_cell_length_a 9.130(3)
_cell_length_b 9.846(2)
_cell_length_c 14.803(3)
_cell_angle_alpha 100.98(2)
_cell_angle_beta 91.96(2)
_cell_angle_gamma 106.96(2)
_cell_formula_units_Z 2
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
Mg 1.53
N 0.68
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Mg1 Mg 0.23470(8) 0.30182(8) 0.74516(5)
N1 N 0.3923(2) 0.0480(2) 0.6912(1)
N2 N 0.4741(2) 0.1631(2) 0.8284(1)
C1 C 0.3163(4) 0.0070(4) 0.5977(2)
C2 C 0.3770(2) 0.1595(2) 0.7561(1)
C3 C 0.4936(4) 0.2619(3) 0.9175(2)
C4 C 0.5487(3) 0.0567(2) 0.8091(2)
C5 C 0.6607(4) 0.0378(4) 0.8771(2)
C6 C 0.4970(3) -0.0161(2) 0.7222(2)
C7 C 0.5307(4) -0.1424(3) 0.6652(2)
C8 C -0.0042(3) 0.2669(2) 0.8003(2)
C9 C -0.0815(4) 0.3839(3) 0.8072(2)
C10 C 0.0653(2) 0.2333(2) 0.8775(1)
C11 C 0.0999(4) 0.3288(4) 0.9727(2)
C12 C 0.0740(2) 0.0913(2) 0.8517(2)
C13 C 0.1367(4) 0.0095(4) 0.9106(2)
C14 C 0.0141(3) 0.0367(2) 0.7590(2)
C15 C -0.0013(4) -0.1151(3) 0.7077(3)
C16 C -0.0336(2) 0.1429(2) 0.7257(2)
C17 C -0.1166(4) 0.1265(4) 0.6326(2)
C18 C 0.4554(3) 0.4350(2) 0.6637(2)
C19 C 0.5821(4) 0.3758(4) 0.6305(3)
C20 C 0.3153(3) 0.4171(2) 0.6117(2)
C21 C 0.2690(4) 0.3405(4) 0.5121(2)
C22 C 0.2326(3) 0.4976(2) 0.6660(2)
C23 C 0.0947(3) 0.5329(3) 0.6297(2)
C24 C 0.3190(3) 0.5618(2) 0.7533(2)
C25 C 0.2847(4) 0.6685(3) 0.8302(2)
C26 C 0.4566(3) 0.5224(2) 0.7512(2)
C27 C 0.5896(4) 0.5798(4) 0.8246(2)
H1 H 0.2805(29) -0.0937(30) 0.5835(17)
H2 H 0.3864(32) 0.0406(27) 0.5559(18)
H3 H 0.2330(32) 0.0612(29) 0.5962(18)
H4 H 0.6003(36) 0.3280(31) 0.9312(19)
H5 H 0.4558(33) 0.2106(30) 0.9644(19)
H6 H 0.4257(27) 0.3266(25) 0.9158(15)
H7 H 0.7442(46) 0.1246(42) 0.9000(25)
H8 H 0.7073(41) -0.0313(39) 0.8519(24)
H9 H 0.6133(38) 0.0124(34) 0.9298(21)
H10 H 0.4491(35) -0.2273(33) 0.6584(19)
H11 H 0.6213(37) -0.1609(32) 0.7006(21)
H12 H 0.5568(28) -0.1265(25) 0.6068(18)
H13 H -0.1838(37) 0.358(3) 0.8318(19)
H14 H -0.0986(37) 0.4042(33) 0.7434(22)
H15 H -0.0176(43) 0.4765(40) 0.8452(24)
H16 H 0.0080(42) 0.3220(35) 1.0026(23)
H17 H 0.1687(42) 0.4227(40) 0.9729(23)
H18 H 0.1504(34) 0.2938(30) 1.0136(20)
H19 H 0.0643(34) -0.0754(32) 0.9165(18)
H20 H 0.1729(34) 0.0620(32) 0.9744(21)
H21 H 0.2295(32) -0.0170(26) 0.8836(18)
H22 H 0.0967(34) -0.1364(28) 0.7139(18)
H23 H -0.0255(33) -0.128(3) 0.6444(21)
H24 H -0.0725(35) -0.1882(32) 0.7333(19)
H25 H -0.2229(41) 0.1334(33) 0.6351(22)
H26 H -0.1263(37) 0.0424(37) 0.5915(22)
H27 H -0.0645(40) 0.1963(39) 0.5974(24)
H28 H 0.6740(37) 0.4492(34) 0.6405(20)
H29 H 0.5789(43) 0.3418(38) 0.5655(26)
H30 H 0.6002(31) 0.3017(31) 0.6617(19)
H31 H 0.3433(35) 0.3659(32) 0.4713(21)
H32 H 0.1849(44) 0.3727(38) 0.4887(24)
H33 H 0.2341(37) 0.2440(37) 0.5048(21)
H34 H 0.1208(34) 0.5942(31) 0.5781(20)
H35 H 0.0482(29) 0.5849(27) 0.6799(18)
H36 H 0.0102(33) 0.4461(31) 0.5998(18)
H37 H 0.3636(34) 0.7608(32) 0.8377(19)
H38 H 0.2837(35) 0.6343(31) 0.8886(22)
H39 H 0.1897(39) 0.6854(32) 0.8199(21)
H40 H 0.6604(37) 0.6664(35) 0.8126(20)
H41 H 0.6524(33) 0.5178(31) 0.8238(19)
H42 H 0.5579(35) 0.5897(32) 0.8864(22)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Mg1 C2 2.194 1_555 1_555
N1 C1 1.455 1_555 1_555
N2 C2 1.355 1_555 1_555
C1 H1 0.928 1_555 1_555
C2 N1 1.358 1_555 1_555
C3 N2 1.453 1_555 1_555
C4 N2 1.399 1_555 1_555
C5 C4 1.485 1_555 1_555
C6 N1 1.398 1_555 1_555
C7 C6 1.481 1_555 1_555
C8 Mg1 2.309 1_555 1_555
C9 C8 1.507 1_555 1_555
C10 Mg1 2.605 1_555 1_555
C11 C10 1.504 1_555 1_555
C12 C10 1.404 1_555 1_555
C13 C12 1.496 1_555 1_555
C14 C12 1.403 1_555 1_555
C15 C14 1.506 1_555 1_555
C16 Mg1 2.465 1_555 1_555
C17 C16 1.507 1_555 1_555
C18 Mg1 2.542 1_555 1_555
C19 C18 1.498 1_555 1_555
C20 Mg1 2.490 1_555 1_555
C21 C20 1.506 1_555 1_555
C22 Mg1 2.443 1_555 1_555
C23 C22 1.508 1_555 1_555
C24 Mg1 2.426 1_555 1_555
C25 C24 1.503 1_555 1_555
C26 Mg1 2.485 1_555 1_555
C27 C26 1.500 1_555 1_555
H2 C1 0.940 1_555 1_555
H3 C1 1.051 1_555 1_555
H4 C3 0.990 1_555 1_555
H5 C3 0.951 1_555 1_555
H6 C3 1.013 1_555 1_555
H7 C5 0.958 1_555 1_555
H8 C5 0.931 1_555 1_555
H9 C5 0.945 1_555 1_555
H10 C7 0.929 1_555 1_555
H11 C7 1.042 1_555 1_555
H12 C7 0.934 1_555 1_555
H13 C9 0.995 1_555 1_555
H14 C9 1.018 1_555 1_555
H15 C9 0.980 1_555 1_555
H16 C11 0.953 1_555 1_555
H17 C11 0.954 1_555 1_555
H18 C11 0.922 1_555 1_555
H19 C13 0.923 1_555 1_555
H20 C13 0.981 1_555 1_555
H21 C13 1.029 1_555 1_555
H22 C15 0.982 1_555 1_555
H23 C15 0.931 1_555 1_555
H24 C15 0.965 1_555 1_555
H25 C17 0.994 1_555 1_555
H26 C17 0.908 1_555 1_555
H27 C17 0.966 1_555 1_555
H28 C19 0.919 1_555 1_555
H29 C19 0.953 1_555 1_555
H30 C19 0.983 1_555 1_555
H31 C21 0.935 1_555 1_555
H32 C21 0.988 1_555 1_555
H33 C21 0.893 1_555 1_555
H34 C23 1.053 1_555 1_555
H35 C23 0.999 1_555 1_555
H36 C23 0.985 1_555 1_555
H37 C25 0.965 1_555 1_555
H38 C25 0.985 1_555 1_555
H39 C25 0.942 1_555 1_555
H40 C27 0.959 1_555 1_555
H41 C27 0.950 1_555 1_555
H42 C27 0.965 1_555 1_555
C4 C6 1.342 1_555 1_555
C8 C10 1.427 1_555 1_555
C8 C16 1.434 1_555 1_555
C14 C16 1.405 1_555 1_555
C18 C20 1.417 1_555 1_555
C18 C26 1.410 1_555 1_555
C20 C22 1.412 1_555 1_555
C22 C24 1.421 1_555 1_555
C24 C26 1.418 1_555 1_555
#END

data_CSD_CIF_GIKHUF
_audit_creation_date 2013-09-13
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD GIKHUF
_database_code_depnum_ccdc_archive 'CCDC 840633'
_chemical_formula_sum 'C36 H54 Cl4 Cu2 N4 O4'
_chemical_formula_moiety
;
C36 H52 Cl4 Cu2 N4 O3,H2 O1
;
_journal_coden_Cambridge 444
_journal_volume 83
_journal_year 2013
_journal_page_first 282
_journal_name_full 'Zh.Obshch.Khim.(Russ.)(Russ.J.Gen.Chem.) '
loop_
_publ_author_name
"T.E.Kokina"
"A.V.Tkachev"
"L.I.Myachina"
"S.N.Biyazev"
"L.A.Sheludyakova"
"L.A.Glinskaya"
"I.V.Korolkov"
"E.G.Boguslavsky"
"S.V.Larionov"
_chemical_name_systematic
;
Tetrachloro-(μ₂-N-(2-(hydroxyimino)-4-isopropylidene-1-methylcyclohexyl)-4-
(4-((2-(hydroxyimino-1\kN)-4-isopropylidene-1-methylcyclohexyl)amino)benzyl)an
iline)-(propan-2-ol)-di-copper monohydrate
;
_cell_volume   4245.875
_diffrn_ambient_temperature 293
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.0746
_refine_ls_wR_factor_gt 0.0746
_symmetry_cell_setting orthorhombic
_symmetry_space_group_name_H-M 'P 21 21 21'
_symmetry_Int_Tables_number 19
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2-x,-y,1/2+z
3 1/2+x,1/2-y,-z
4 -x,1/2+y,1/2-z
_cell_length_a 8.625(5)
_cell_length_b 18.957(12)
_cell_length_c 25.968(16)
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
Cl 0.99
Cu 1.32
N 0.68
O 0.68
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Cu1 Cu 0.76862(12) 0.33029(6) 0.33959(4)
Cl1 Cl 0.6351(3) 0.23092(15) 0.35781(9)
Cl2 Cl 0.5822(2) 0.39397(14) 0.30385(9)
O1 O 0.9922(8) 0.2173(4) 0.3667(2)
H1 H 0.91050 0.19660 0.36110
N1 N 0.8831(8) 0.4181(3) 0.3647(2)
H2 H 0.86020 0.45350 0.34230
N2 N 0.9687(8) 0.2889(4) 0.3629(3)
C1 C 1.0573(9) 0.4080(5) 0.3633(3)
C2 C 1.1414(10) 0.4490(5) 0.4059(3)
H3 H 1.14320 0.49860 0.39690
H4 H 1.08360 0.44420 0.43770
C3 C 1.308(1) 0.4238(6) 0.4148(4)
H5 H 1.36880 0.43220 0.38400
H6 H 1.35380 0.45080 0.44270
C4 C 1.3131(11) 0.3458(6) 0.4282(4)
C5 C 1.2476(9) 0.3036(6) 0.3829(4)
H7 H 1.31380 0.30950 0.35310
H8 H 1.24540 0.25380 0.39170
C6 C 1.0842(10) 0.3287(5) 0.3704(3)
C7 C 1.2425(10) 0.3291(6) 0.4784(3)
C8 C 1.1432(14) 0.2771(6) 0.4872(4)
H9 H 1.12420 0.25190 0.45570
H10 H 1.04740 0.29630 0.49980
H11 H 1.18580 0.24550 0.51230
C9 C 1.2940(13) 0.3732(6) 0.5222(4)
H12 H 1.23120 0.36310 0.55180
H13 H 1.28360 0.42210 0.51330
H14 H 1.40050 0.36300 0.52980
C10 C 1.1088(11) 0.4280(5) 0.3096(4)
H15 H 1.05170 0.40090 0.28480
H16 H 1.21760 0.41850 0.30590
H17 H 1.09000 0.47730 0.30410
C11 C 0.8103(9) 0.4356(4) 0.4131(3)
C12 C 0.7240(11) 0.4982(5) 0.4161(3)
H18 H 0.71470 0.52770 0.38770
C13 C 0.6538(10) 0.5151(5) 0.4619(3)
H19 H 0.59730 0.55670 0.46370
C14 C 0.6627(9) 0.4735(5) 0.5049(3)
C15 C 0.5879(10) 0.4929(5) 0.5558(4)
H20 H 0.48680 0.51320 0.54880
H21 H 0.57140 0.44990 0.57530
C16 C 0.7455(10) 0.4116(5) 0.5007(3)
H22 H 0.75580 0.38240 0.52920
C17 C 0.8136(9) 0.3923(5) 0.4546(3)
H23 H 0.86270 0.34880 0.45200
Cu2 Cu 0.78101(12) 0.77445(6) 0.68627(4)
Cl3 Cl 0.6261(3) 0.85473(15) 0.64616(12)
Cl4 Cl 0.6096(2) 0.72718(15) 0.74061(8)
O2 O 0.9610(8) 0.8643(4) 0.6134(3)
H24 H 0.87560 0.88310 0.61510
N3 N 0.9152(7) 0.6851(3) 0.6874(3)
H25 H 0.91080 0.66670 0.71970
N4 N 0.9600(8) 0.8023(4) 0.6422(3)
C18 C 1.0810(9) 0.7051(5) 0.6767(3)
C19 C 1.1712(10) 0.6431(5) 0.6516(4)
H26 H 1.18870 0.60650 0.67710
H27 H 1.10920 0.62300 0.62400
C20 C 1.3269(10) 0.6674(6) 0.6298(4)
H28 H 1.39170 0.68400 0.65780
H29 H 1.37880 0.62750 0.61400
C21 C 1.3097(10) 0.7259(7) 0.5901(4)
C22 C 1.2313(11) 0.7884(6) 0.6162(4)
H30 H 1.30190 0.80850 0.64130
H31 H 1.20970 0.82430 0.59060
C23 C 1.0854(9) 0.7688(5) 0.6422(3)
C24 C 1.2319(12) 0.7002(6) 0.5425(4)
C25 C 1.1161(16) 0.7368(7) 0.5197(4)
H32 H 1.06310 0.70690 0.49560
H33 H 1.15870 0.77670 0.50190
H34 H 1.04440 0.75280 0.54550
C26 C 1.2851(17) 0.6352(7) 0.5166(5)
H35 H 1.22100 0.62620 0.48710
H36 H 1.27800 0.59610 0.54000
H37 H 1.39080 0.64090 0.50580
C27 C 1.1567(10) 0.7224(6) 0.7283(3)
H38 H 1.10940 0.76380 0.74260
H39 H 1.26540 0.73060 0.72330
H40 H 1.14280 0.68350 0.75160
C28 C 0.8355(8) 0.6358(4) 0.6527(3)
C29 C 0.7725(11) 0.5766(5) 0.6722(3)
H41 H 0.78260 0.56610 0.70700
C30 C 0.6934(11) 0.5320(5) 0.6402(4)
H42 H 0.64830 0.49170 0.65420
C31 C 0.6780(8) 0.5440(5) 0.5892(4)
C32 C 0.7452(11) 0.6040(5) 0.5712(3)
H43 H 0.74130 0.61330 0.53600
C33 C 0.8173(10) 0.6505(5) 0.6024(4)
H44 H 0.85450 0.69280 0.58910
O3 O 0.8711(9) 0.8443(5) 0.7505(3)
H45 H 0.89780 0.81860 0.77960
C34 C 0.898(2) 0.9210(9) 0.7575(9)
H46 H 0.87140 0.94140 0.72390
C35 C 0.774(5) 0.9483(14) 0.7927(10)
H47 H 0.79060 0.99750 0.79920
H48 H 0.77640 0.92270 0.82450
H49 H 0.67410 0.94200 0.77670
C36 C 1.0777(19) 0.9175(9) 0.7569(7)
H50 H 1.11550 0.91300 0.79150
H51 H 1.11840 0.95990 0.74180
H52 H 1.11050 0.87750 0.73700
O4 O 0.4952(19) 0.8885(11) 0.7740(8)
O5 O 0.3305(19) 0.9487(12) 0.7057(7)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Cu1 Cl1 2.258 1_555 1_555
Cl2 Cu1 2.214 1_555 1_555
O1 H1 0.820 1_555 1_555
N1 Cu1 2.042 1_555 1_555
H2 N1 0.910 1_555 1_555
N2 Cu1 1.990 1_555 1_555
C1 N1 1.515 1_555 1_555
C2 C1 1.534 1_555 1_555
H3 C2 0.969 1_555 1_555
H4 C2 0.969 1_555 1_555
C3 C2 1.532 1_555 1_555
H5 C3 0.970 1_555 1_555
H6 C3 0.971 1_555 1_555
C4 C3 1.520 1_555 1_555
C5 C4 1.531 1_555 1_555
H7 C5 0.968 1_555 1_555
H8 C5 0.972 1_555 1_555
C6 N2 1.265 1_555 1_555
C7 C4 1.473 1_555 1_555
C8 C7 1.326 1_555 1_555
H9 C8 0.961 1_555 1_555
H10 C8 0.960 1_555 1_555
H11 C8 0.958 1_555 1_555
C9 C7 1.480 1_555 1_555
H12 C9 0.960 1_555 1_555
H13 C9 0.960 1_555 1_555
H14 C9 0.959 1_555 1_555
C10 C1 1.512 1_555 1_555
H15 C10 0.960 1_555 1_555
H16 C10 0.960 1_555 1_555
H17 C10 0.959 1_555 1_555
C11 N1 1.444 1_555 1_555
C12 C11 1.403 1_555 1_555
H18 C12 0.929 1_555 1_555
C13 C12 1.372 1_555 1_555
H19 C13 0.928 1_555 1_555
C14 C13 1.369 1_555 1_555
C15 C14 1.516 1_555 1_555
H20 C15 0.970 1_555 1_555
H21 C15 0.970 1_555 1_555
C16 C14 1.378 1_555 1_555
H22 C16 0.928 1_555 1_555
C17 C11 1.355 1_555 1_555
H23 C17 0.929 1_555 1_555
Cu2 Cl3 2.277 1_555 1_555
Cl4 Cu2 2.232 1_555 1_555
O2 H24 0.819 1_555 1_555
N3 Cu2 2.052 1_555 1_555
H25 N3 0.909 1_555 1_555
N4 Cu2 1.993 1_555 1_555
C18 N3 1.505 1_555 1_555
C19 C18 1.553 1_555 1_555
H26 C19 0.971 1_555 1_555
H27 C19 0.972 1_555 1_555
C20 C19 1.528 1_555 1_555
H28 C20 0.970 1_555 1_555
H29 C20 0.970 1_555 1_555
C21 C20 1.521 1_555 1_555
C22 C21 1.523 1_555 1_555
H30 C22 0.970 1_555 1_555
H31 C22 0.969 1_555 1_555
C23 N4 1.254 1_555 1_555
C24 C21 1.488 1_555 1_555
C25 C24 1.353 1_555 1_555
H32 C25 0.960 1_555 1_555
H33 C25 0.960 1_555 1_555
H34 C25 0.961 1_555 1_555
C26 C24 1.477 1_555 1_555
H35 C26 0.960 1_555 1_555
H36 C26 0.960 1_555 1_555
H37 C26 0.960 1_555 1_555
C27 C18 1.526 1_555 1_555
H38 C27 0.959 1_555 1_555
H39 C27 0.959 1_555 1_555
H40 C27 0.961 1_555 1_555
C28 N3 1.469 1_555 1_555
C29 C28 1.346 1_555 1_555
H41 C29 0.929 1_555 1_555
C30 C29 1.368 1_555 1_555
H42 C30 0.931 1_555 1_555
C31 C15 1.515 1_555 1_555
C32 C31 1.359 1_555 1_555
H43 C32 0.932 1_555 1_555
C33 C28 1.345 1_555 1_555
H44 C33 0.930 1_555 1_555
O3 Cu2 2.267 1_555 1_555
H45 O3 0.928 1_555 1_555
C34 O3 1.484 1_555 1_555
H46 C34 0.982 1_555 1_555
C35 C34 1.499 1_555 1_555
H47 C35 0.959 1_555 1_555
H48 C35 0.958 1_555 1_555
H49 C35 0.964 1_555 1_555
C36 C34 1.551 1_555 1_555
H50 C36 0.960 1_555 1_555
H51 C36 0.961 1_555 1_555
H52 C36 0.960 1_555 1_555
O1 N2 1.376 1_555 1_555
C1 C6 1.532 1_555 1_555
C5 C6 1.522 1_555 1_555
C16 C17 1.383 1_555 1_555
O2 N4 1.393 1_555 1_555
C18 C23 1.504 1_555 1_555
C22 C23 1.476 1_555 1_555
C30 C31 1.350 1_555 1_555
C32 C33 1.349 1_555 1_555
#END

data_CSD_CIF_ICILAI
_audit_creation_date 2006-08-02
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD ICILAI
_database_code_depnum_ccdc_archive 'CCDC 235989'
_chemical_formula_sum 'C32 H56'
_chemical_formula_moiety
;
C32 H56
;
_journal_coden_Cambridge 4
_journal_volume 128
_journal_year 2006
_journal_page_first 4564
_journal_name_full 'J.Am.Chem.Soc. '
loop_
_publ_author_name
"Chao Wang"
"Jian Yuan"
"Guotao Li"
"Zitao Wang"
"Shiwei Zhang"
"Zhenfeng Xi"
_chemical_name_systematic
;
1,2,2a,2b,3,4,4a,4b-Octa-n-propyl-2a,2b,4a,4b-tetrahydrocyclopropa(cd)pentalen
e
;
_chemical_name_common
;
1,2,3,4,5,6,7,8-Octa-n-propylsemibullvalene
;
_cell_volume  12632.141
_exptl_crystal_colour 'colorless'
_exptl_crystal_density_diffrn 0.927
_exptl_crystal_description 'block'
_diffrn_ambient_temperature 293
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.0463
_refine_ls_wR_factor_gt 0.0463
_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 35.708(7)
_cell_length_b 19.298(4)
_cell_length_c 21.697(4)
_cell_angle_alpha 90
_cell_angle_beta 122.34(3)
_cell_angle_gamma 90
_cell_formula_units_Z 16
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.80
H 0.23
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C 0.37357(7) 0.34162(10) 0.98128(11)
C2 C 0.38607(7) 0.32900(11) 1.05906(12)
C3 C 0.35983(7) 0.27597(11) 1.06157(12)
C4 C 0.33020(8) 0.25046(12) 0.99153(13)
C5 C 0.33519(6) 0.28854(10) 0.93479(11)
C6 C 0.35886(7) 0.22516(11) 0.93232(12)
C7 C 0.40439(7) 0.23264(11) 0.97764(12)
C8 C 0.41530(7) 0.29966(12) 1.01006(14)
C9 C 0.37185(7) 0.41418(10) 0.95099(11)
H1 H 0.39340 0.44340 0.99050
H2 H 0.34280 0.43390 0.93270
C10 C 0.38124(7) 0.41527(11) 0.88905(12)
H3 H 0.41090 0.39770 0.90780
H4 H 0.36050 0.38460 0.85020
C11 C 0.37736(9) 0.48690(11) 0.85799(13)
H5 H 0.38320 0.48460 0.81970
H6 H 0.39850 0.51720 0.89580
H7 H 0.34800 0.50440 0.83870
C12 C 0.40932(7) 0.38289(11) 1.12003(11)
H8 H 0.42510 0.35940 1.16680
H9 H 0.43090 0.40780 1.11440
C13 C 0.37677(8) 0.43447(12) 1.11939(13)
H10 H 0.36150 0.45840 1.07290
H11 H 0.35470 0.40910 1.12330
C14 C 0.39814(9) 0.48789(12) 1.18013(14)
H12 H 0.37580 0.51830 1.17640
H13 H 0.41940 0.51430 1.17590
H14 H 0.41270 0.46480 1.22650
C15 C 0.36597(7) 0.24840(11) 1.13183(12)
H15 H 0.33880 0.22580 1.12070
H16 H 0.37100 0.28720 1.16380
C16 C 0.40431(8) 0.19703(12) 1.17270(12)
H17 H 0.40030 0.15950 1.13990
H18 H 0.43180 0.22040 1.18660
C17 C 0.40844(9) 0.16650(12) 1.24057(13)
H19 H 0.43310 0.13500 1.26340
H20 H 0.38170 0.14200 1.22720
H21 H 0.41310 0.20310 1.27390
C18 C 0.29211(7) 0.20220(11) 0.97256(11)
H22 H 0.27150 0.20350 0.92010
H23 H 0.27670 0.22020 0.99480
C19 C 0.30401(8) 0.12616(11) 0.99574(12)
H24 H 0.32330 0.10950 0.98010
H25 H 0.32030 0.12330 1.04850
C20 C 0.26339(8) 0.07962(12) 0.96384(14)
H26 H 0.27250 0.03290 0.98010
H27 H 0.24760 0.08120 0.91150
H28 H 0.24440 0.09540 0.97980
C21 C 0.29224(6) 0.31517(10) 0.86647(10)
H29 H 0.30010 0.34330 0.83800
H30 H 0.27540 0.27580 0.83680
C22 C 0.26259(7) 0.35815(10) 0.88342(12)
H31 H 0.25110 0.32830 0.90550
H32 H 0.28040 0.39380 0.91860
C23 C 0.22401(7) 0.39215(12) 0.81596(13)
H33 H 0.20680 0.41880 0.82960
H34 H 0.20560 0.35700 0.78160
H35 H 0.23520 0.42210 0.79410
C24 C 0.33604(7) 0.16861(10) 0.87498(12)
H36 H 0.30590 0.16300 0.86340
H37 H 0.35150 0.12510 0.89500
C25 C 0.33483(8) 0.18459(12) 0.80448(14)
H38 H 0.32130 0.22970 0.78640
H39 H 0.36500 0.18690 0.81560
C26 C 0.30927(8) 0.13097(13) 0.74502(14)
H40 H 0.30950 0.14370 0.70240
H41 H 0.27920 0.12890 0.73310
H42 H 0.32300 0.08640 0.76200
C27 C 0.43734(7) 0.17609(11) 0.99280(12)
H43 H 0.46540 0.19730 1.00680
H44 H 0.42710 0.15040 0.94810
C28 C 0.44506(8) 0.12501(12) 1.05274(13)
H45 H 0.45340 0.15080 1.09670
H46 H 0.41750 0.10100 1.03730
C29 C 0.48072(8) 0.07203(12) 1.07030(14)
H47 H 0.48420 0.04170 1.10810
H48 H 0.50820 0.09540 1.08650
H49 H 0.47230 0.04540 1.02740
C30 C 0.46104(7) 0.33064(11) 1.04084(12)
H50 H 0.45840 0.38070 1.04100
H51 H 0.47070 0.31940 1.00790
C31 C 0.49752(7) 0.30749(12) 1.11822(13)
H52 H 0.48810 0.31720 1.15170
H53 H 0.50190 0.25790 1.11840
C32 C 0.54116(7) 0.34438(13) 1.14416(14)
H54 H 0.56300 0.32910 1.19260
H55 H 0.53700 0.39350 1.14450
H56 H 0.55100 0.33380 1.11180
C33 C 0.13693(6) 0.20382(10) 0.50052(11)
C34 C 0.08766(7) 0.21713(12) 0.45363(12)
C35 C 0.07625(7) 0.27360(11) 0.48043(12)
C36 C 0.11324(8) 0.29954(12) 0.54472(13)
C37 C 0.15402(7) 0.25697(11) 0.56448(11)
C38 C 0.16695(7) 0.31904(11) 0.53808(13)
C39 C 0.15544(7) 0.30960(11) 0.46603(13)
C40 C 0.13713(9) 0.24365(12) 0.44064(13)
C41 C 0.15659(6) 0.13033(10) 0.51763(11)
H57 H 0.13770 0.10060 0.47630
H58 H 0.15640 0.11250 0.55920
C42 C 0.20415(7) 0.12648(10) 0.53429(11)
H59 H 0.20390 0.13900 0.49080
H60 H 0.22240 0.15990 0.57200
C43 C 0.22436(7) 0.0554(1) 0.55909(14)
H61 H 0.25410 0.05580 0.56940
H62 H 0.20700 0.02230 0.52130
H63 H 0.22490 0.04280 0.60240
C44 C 0.05420(7) 0.16334(11) 0.40194(12)
H64 H 0.06690 0.13720 0.37920
H65 H 0.02790 0.18670 0.36370
C45 C 0.04121(8) 0.11315(12) 0.44274(14)
H66 H 0.06790 0.09210 0.48270
H67 H 0.02740 0.13940 0.46360
C46 C 0.00973(8) 0.05630(13) 0.39480(16)
H68 H 0.00280 0.02720 0.42330
H69 H 0.02350 0.02910 0.37520
H70 H -0.01700 0.07670 0.35560
C47 C 0.02992(6) 0.30405(11) 0.44311(12)
H71 H 0.02720 0.33010 0.47880
H72 H 0.00860 0.26640 0.42590
C48 C 0.01806(7) 0.35191(11) 0.37843(12)
H73 H 0.04040 0.38780 0.39490
H74 H 0.01870 0.32520 0.34120
C49 C -0.02733(7) 0.38597(11) 0.34464(12)
H75 H -0.03260 0.41520 0.30500
H76 H -0.02810 0.41330 0.38090
H77 H -0.04980 0.35080 0.32680
C50 C 0.11061(7) 0.3493(1) 0.59654(11)
H78 H 0.13830 0.34690 0.64350
H79 H 0.08730 0.33350 0.60350
C51 C 0.10162(7) 0.42543(11) 0.57244(12)
H80 H 0.12220 0.44000 0.55870
H81 H 0.07180 0.42960 0.52980
C52 C 0.10636(8) 0.47359(10) 0.63233(13)
H82 H 0.10040 0.52040 0.61470
H83 H 0.13600 0.47060 0.67430
H84 H 0.08570 0.46000 0.64550
C53 C 0.18251(6) 0.23168(10) 0.64430(11)
H85 H 0.19650 0.27150 0.67580
H86 H 0.20580 0.20190 0.64920
C54 C 0.15612(7) 0.19164(11) 0.67060(12)
H87 H 0.13490 0.22290 0.67080
H88 H 0.13960 0.15470 0.63620
C55 C 0.18522(7) 0.16050(12) 0.74649(12)
H89 H 0.16700 0.13620 0.75950
H90 H 0.20100 0.19690 0.78110
H91 H 0.20600 0.12890 0.74660
C56 C 0.19990(7) 0.37348(10) 0.58877(11)
H92 H 0.19600 0.38100 0.62920
H93 H 0.19380 0.41690 0.56250
C57 C 0.24804(7) 0.35218(12) 0.61870(13)
H94 H 0.25430 0.30950 0.64620
H95 H 0.25170 0.34320 0.57820
C58 C 0.28127(7) 0.40736(12) 0.66778(13)
H96 H 0.31080 0.39160 0.68500
H97 H 0.27830 0.41570 0.70860
H98 H 0.27560 0.44950 0.64060
C59 C 0.16056(7) 0.36495(11) 0.42130(12)
H99 H 0.16190 0.34260 0.38250
H100 H 0.18850 0.38870 0.45230
C60 C 0.12322(8) 0.41881(11) 0.38743(13)
H101 H 0.09530 0.39510 0.35620
H102 H 0.12180 0.44120 0.42620
C61 C 0.12877(8) 0.47440(12) 0.34273(14)
H103 H 0.10430 0.50620 0.32320
H104 H 0.12950 0.45290 0.30350
H105 H 0.15600 0.49900 0.37350
C62 C 0.13277(8) 0.21026(11) 0.37308(12)
H106 H 0.13000 0.16060 0.37620
H107 H 0.16010 0.21840 0.37480
C63 C 0.09411(8) 0.23483(12) 0.29875(12)
H108 H 0.06670 0.23030 0.29770
H109 H 0.09820 0.28350 0.29270
C64 C 0.09003(8) 0.19410(11) 0.23504(12)
H110 H 0.06530 0.21140 0.19000
H111 H 0.08550 0.14590 0.24010
H112 H 0.11670 0.19940 0.23490
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
C1 C2 1.517 1_555 1_555
C2 C3 1.408 1_555 1_555
C3 C4 1.397 1_555 1_555
C4 C5 1.524 1_555 1_555
C5 C1 1.570 1_555 1_555
C6 C5 1.504 1_555 1_555
C7 C6 1.386 1_555 1_555
C8 C1 1.507 1_555 1_555
C9 C1 1.534 1_555 1_555
H1 C9 0.969 1_555 1_555
H2 C9 0.968 1_555 1_555
C10 C9 1.550 1_555 1_555
H3 C10 0.970 1_555 1_555
H4 C10 0.970 1_555 1_555
C11 C10 1.511 1_555 1_555
H5 C11 0.960 1_555 1_555
H6 C11 0.960 1_555 1_555
H7 C11 0.959 1_555 1_555
C12 C2 1.532 1_555 1_555
H8 C12 0.970 1_555 1_555
H9 C12 0.970 1_555 1_555
C13 C12 1.525 1_555 1_555
H10 C13 0.969 1_555 1_555
H11 C13 0.969 1_555 1_555
C14 C13 1.519 1_555 1_555
H12 C14 0.958 1_555 1_555
H13 C14 0.959 1_555 1_555
H14 C14 0.960 1_555 1_555
C15 C3 1.516 1_555 1_555
H15 C15 0.969 1_555 1_555
H16 C15 0.970 1_555 1_555
C16 C15 1.531 1_555 1_555
H17 C16 0.971 1_555 1_555
H18 C16 0.970 1_555 1_555
C17 C16 1.518 1_555 1_555
H19 C17 0.961 1_555 1_555
H20 C17 0.961 1_555 1_555
H21 C17 0.960 1_555 1_555
C18 C4 1.513 1_555 1_555
H22 C18 0.970 1_555 1_555
H23 C18 0.970 1_555 1_555
C19 C18 1.536 1_555 1_555
H24 C19 0.971 1_555 1_555
H25 C19 0.969 1_555 1_555
C20 C19 1.522 1_555 1_555
H26 C20 0.959 1_555 1_555
H27 C20 0.961 1_555 1_555
H28 C20 0.961 1_555 1_555
C21 C5 1.543 1_555 1_555
H29 C21 0.970 1_555 1_555
H30 C21 0.969 1_555 1_555
C22 C21 1.536 1_555 1_555
H31 C22 0.970 1_555 1_555
H32 C22 0.970 1_555 1_555
C23 C22 1.521 1_555 1_555
H33 C23 0.961 1_555 1_555
H34 C23 0.961 1_555 1_555
H35 C23 0.960 1_555 1_555
C24 C6 1.523 1_555 1_555
H36 C24 0.972 1_555 1_555
H37 C24 0.971 1_555 1_555
C25 C24 1.538 1_555 1_555
H38 C25 0.971 1_555 1_555
H39 C25 0.971 1_555 1_555
C26 C25 1.519 1_555 1_555
H40 C26 0.961 1_555 1_555
H41 C26 0.961 1_555 1_555
H42 C26 0.961 1_555 1_555
C27 C7 1.506 1_555 1_555
H43 C27 0.969 1_555 1_555
H44 C27 0.970 1_555 1_555
C28 C27 1.535 1_555 1_555
H45 C28 0.971 1_555 1_555
H46 C28 0.971 1_555 1_555
C29 C28 1.514 1_555 1_555
H47 C29 0.960 1_555 1_555
H48 C29 0.960 1_555 1_555
H49 C29 0.960 1_555 1_555
C30 C8 1.518 1_555 1_555
H50 C30 0.971 1_555 1_555
H51 C30 0.970 1_555 1_555
C31 C30 1.541 1_555 1_555
H52 C31 0.968 1_555 1_555
H53 C31 0.969 1_555 1_555
C32 C31 1.521 1_555 1_555
H54 C32 0.961 1_555 1_555
H55 C32 0.960 1_555 1_555
H56 C32 0.960 1_555 1_555
C33 C34 1.510 1_555 1_555
C34 C35 1.395 1_555 1_555
C35 C36 1.403 1_555 1_555
C36 C37 1.520 1_555 1_555
C37 C33 1.563 1_555 1_555
C38 C37 1.503 1_555 1_555
C39 C38 1.399 1_555 1_555
C40 C33 1.513 1_555 1_555
C41 C33 1.537 1_555 1_555
H57 C41 0.970 1_555 1_555
H58 C41 0.969 1_555 1_555
C42 C41 1.537 1_555 1_555
H59 C42 0.969 1_555 1_555
H60 C42 0.969 1_555 1_555
C43 C42 1.509 1_555 1_555
H61 C43 0.961 1_555 1_555
H62 C43 0.960 1_555 1_555
H63 C43 0.961 1_555 1_555
C44 C34 1.526 1_555 1_555
H64 C44 0.971 1_555 1_555
H65 C44 0.969 1_555 1_555
C45 C44 1.542 1_555 1_555
H66 C45 0.970 1_555 1_555
H67 C45 0.971 1_555 1_555
C46 C45 1.516 1_555 1_555
H68 C46 0.961 1_555 1_555
H69 C46 0.960 1_555 1_555
H70 C46 0.960 1_555 1_555
C47 C35 1.518 1_555 1_555
H71 C47 0.971 1_555 1_555
H72 C47 0.971 1_555 1_555
C48 C47 1.538 1_555 1_555
H73 C48 0.969 1_555 1_555
H74 C48 0.969 1_555 1_555
C49 C48 1.525 1_555 1_555
H75 C49 0.959 1_555 1_555
H76 C49 0.960 1_555 1_555
H77 C49 0.960 1_555 1_555
C50 C36 1.519 1_555 1_555
H78 C50 0.970 1_555 1_555
H79 C50 0.971 1_555 1_555
C51 C50 1.535 1_555 1_555
H80 C51 0.971 1_555 1_555
H81 C51 0.971 1_555 1_555
C52 C51 1.532 1_555 1_555
H82 C52 0.959 1_555 1_555
H83 C52 0.960 1_555 1_555
H84 C52 0.959 1_555 1_555
C53 C37 1.545 1_555 1_555
H85 C53 0.971 1_555 1_555
H86 C53 0.969 1_555 1_555
C54 C53 1.545 1_555 1_555
H87 C54 0.970 1_555 1_555
H88 C54 0.971 1_555 1_555
C55 C54 1.524 1_555 1_555
H89 C55 0.959 1_555 1_555
H90 C55 0.960 1_555 1_555
H91 C55 0.959 1_555 1_555
C56 C38 1.521 1_555 1_555
H92 C56 0.970 1_555 1_555
H93 C56 0.970 1_555 1_555
C57 C56 1.533 1_555 1_555
H94 C57 0.970 1_555 1_555
H95 C57 0.971 1_555 1_555
C58 C57 1.524 1_555 1_555
H96 C58 0.960 1_555 1_555
H97 C58 0.960 1_555 1_555
H98 C58 0.960 1_555 1_555
C59 C39 1.519 1_555 1_555
H99 C59 0.970 1_555 1_555
H100 C59 0.969 1_555 1_555
C60 C59 1.533 1_555 1_555
H101 C60 0.969 1_555 1_555
H102 C60 0.971 1_555 1_555
C61 C60 1.529 1_555 1_555
H103 C61 0.961 1_555 1_555
H104 C61 0.960 1_555 1_555
H105 C61 0.960 1_555 1_555
C62 C40 1.531 1_555 1_555
H106 C62 0.970 1_555 1_555
H107 C62 0.969 1_555 1_555
C63 C62 1.533 1_555 1_555
H108 C63 0.971 1_555 1_555
H109 C63 0.970 1_555 1_555
C64 C63 1.528 1_555 1_555
H110 C64 0.961 1_555 1_555
H111 C64 0.960 1_555 1_555
H112 C64 0.959 1_555 1_555
C2 C8 1.931 1_555 1_555
C7 C8 1.423 1_555 1_555
C34 C40 1.999 1_555 1_555
C39 C40 1.402 1_555 1_555
#END

data_CSD_CIF_JISKOM
_audit_creation_date 2008-05-15
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD JISKOM
_database_code_depnum_ccdc_archive 'CCDC 674766'
_chemical_formula_sum 'C37 H36 Br4 Cl3 N6 O2 W1'
_chemical_formula_moiety
;
C31 H27 Br4 Cl3 N3 O2 W1,3(C2 H3 N1)
;
_journal_coden_Cambridge 579
_journal_volume 26
_journal_year 2007
_journal_page_first 6501
_journal_name_full 'Organometallics '
loop_
_publ_author_name
"C.Redshaw"
"P.T.Wood"
"M.R.J.Elsegood"
_chemical_name_systematic
;
(η³-Pentamethylcyclopentadienyl)-(3-(2,4,8,10-tetrabromo-5,6,11,12,tetrahyd
ro-6,12-epiminodibenzo[b,f][1.5]diazocin-13-yl)benzoato-O,O')-trichloro-tungst
en(v) acetonitrile solvate
;
_chemical_melting_point 488.15
_cell_volume   4291.664
_exptl_crystal_colour 'red-brown'
_exptl_crystal_density_diffrn 1.867
_exptl_crystal_description 'prism'
_diffrn_ambient_temperature 293
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.0716
_refine_ls_wR_factor_gt 0.0716
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 21/n'
_symmetry_Int_Tables_number 14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2-x,1/2+y,1/2-z
3 -x,-y,-z
4 -1/2+x,-1/2-y,-1/2+z
_cell_length_a 15.137(3)
_cell_length_b 15.119(3)
_cell_length_c 19.620(4)
_cell_angle_alpha 90
_cell_angle_beta 107.10(3)
_cell_angle_gamma 90
_cell_formula_units_Z 4
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
Br 1.21
Cl 0.99
N 0.68
O 0.68
W 1.33
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
W1 W 0.77208(4) 0.00144(4) 0.17344(3)
Br1 Br 0.02857(19) 0.35141(15) 0.32503(13)
Br2 Br 0.10955(13) 0.30464(11) 0.06323(9)
Br3 Br 0.13693(12) -0.12694(10) 0.33742(8)
Br4 Br 0.11482(14) -0.19584(10) 0.05025(8)
Cl1 Cl 0.7242(3) 0.0451(4) 0.0531(2)
Cl2 Cl 0.7917(3) 0.1561(3) 0.2012(3)
Cl3 Cl 0.6759(3) -0.1248(3) 0.1398(3)
C1 C 0.8883(9) -0.0904(11) 0.2424(8)
C2 C 0.8749(12) -0.1199(9) 0.171(1)
C3 C 0.8981(10) -0.0507(10) 0.1318(8)
C4 C 0.9293(10) 0.0213(8) 0.1788(8)
C5 C 0.9226(10) -0.0040(9) 0.2465(7)
C6 C 0.8719(13) -0.1451(11) 0.3017(10)
H1 H 0.84690 -0.20150 0.28330
H2 H 0.82890 -0.11510 0.32120
H3 H 0.92930 -0.15350 0.33840
C7 C 0.8537(14) -0.2153(9) 0.1435(11)
H4 H 0.84020 -0.25080 0.17980
H5 H 0.90630 -0.23920 0.13200
H6 H 0.80120 -0.21520 0.10160
C8 C 0.8994(14) -0.0543(13) 0.0522(9)
H7 H 0.87320 -0.10930 0.03120
H8 H 0.96200 -0.04990 0.05050
H9 H 0.86380 -0.00610 0.02620
C9 C 0.9719(12) 0.1031(10) 0.1574(8)
H10 H 0.98920 0.14340 0.19690
H11 H 0.92780 0.13100 0.11780
H12 H 1.02570 0.08690 0.14390
C10 C 0.9597(14) 0.0527(12) 0.3147(8)
H13 H 0.98050 0.10880 0.30230
H14 H 1.01040 0.02260 0.34760
H15 H 0.91130 0.06200 0.33640
C11 C 0.6573(9) 0.0264(9) 0.2441(7)
C12 C 0.5919(9) 0.0405(9) 0.2859(7)
C13 C 0.5036(10) 0.0711(7) 0.2554(7)
H16 H 0.48520 0.08670 0.20750
C14 C 0.441(1) 0.0792(8) 0.2945(6)
C15 C 0.4695(11) 0.0590(8) 0.3663(6)
H17 H 0.42880 0.06360 0.39360
C16 C 0.5635(13) 0.0308(11) 0.3980(7)
H18 H 0.58410 0.01960 0.44680
C17 C 0.6211(11) 0.0203(9) 0.3594(8)
H19 H 0.68070 -0.00030 0.38060
C18 C 0.2849(10) 0.1236(8) 0.3039(7)
H20 H 0.31670 0.14810 0.35100
C19 C 0.2071(10) 0.1890(8) 0.2640(7)
C20 C 0.161(1) 0.2293(10) 0.3023(8)
H21 H 0.17180 0.21360 0.34980
C21 C 0.0960(11) 0.2952(8) 0.2732(9)
C22 C 0.0833(10) 0.3202(10) 0.2021(9)
H22 H 0.04450 0.36720 0.18260
C23 C 0.1301(11) 0.2735(8) 0.1596(8)
C24 C 0.197(1) 0.2068(8) 0.1907(7)
C25 C 0.2975(9) 0.0880(8) 0.1883(6)
H23 H 0.34170 0.07280 0.16230
C26 C 0.2411(9) 0.0058(7) 0.1906(6)
C27 C 0.2186(9) -0.0159(8) 0.2543(7)
C28 C 0.1647(10) -0.0920(8) 0.2539(7)
C29 C 0.1366(9) -0.1460(8) 0.1945(8)
H24 H 0.10340 -0.19710 0.19680
C30 C 0.1595(10) -0.1231(7) 0.1224(10)
C31 C 0.2077(10) -0.0497(8) 0.1298(6)
H25 H 0.22230 -0.03110 0.08920
N1 N 0.3522(8) 0.1175(7) 0.2615(5)
N2 N 0.2513(8) 0.0372(7) 0.3130(5)
H26 H 0.25150 0.01890 0.35450
N3 N 0.2408(8) 0.1607(6) 0.1502(6)
H27 H 0.23540 0.17340 0.10640
O1 O 0.7370(7) -0.0054(6) 0.2708(4)
O2 O 0.6362(7) 0.0463(8) 0.1777(5)
N4 N 0.847(3) 0.110(4) 0.458(3)
C32 C 0.919(3) 0.122(3) 0.484(3)
C33 C 1.018(3) 0.118(4) 0.511(3)
H28 H 1.04340 0.10300 0.47240
H29 H 1.03650 0.07440 0.54750
H30 H 1.04170 0.17490 0.52960
N5 N 0.3662(19) 0.184(2) 0.0622(13)
C34 C 0.422(2) 0.159(2) 0.0464(12)
C35 C 0.4972(18) 0.133(3) 0.0200(15)
H31 H 0.51390 0.18230 -0.00480
H32 H 0.47860 0.08430 -0.01210
H33 H 0.54930 0.11650 0.05920
N6 N 0.2587(18) 0.0828(11) 0.4686(8)
C36 C 0.254(2) 0.1337(13) 0.5059(10)
C37 C 0.253(3) 0.1985(15) 0.5583(13)
H34 H 0.29890 0.24260 0.55920
H35 H 0.26640 0.17080 0.60420
H36 H 0.19310 0.22580 0.54670
loop_
_geom_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 Cl1 2.351 1_555 1_555
Br1 C21 1.846 1_555 1_555
Br2 C23 1.884 1_555 1_555
Br3 C28 1.883 1_555 1_555
Br4 C30 1.763 1_555 1_555
Cl2 W1 2.399 1_555 1_555
Cl3 W1 2.373 1_555 1_555
C1 W1 2.335 1_555 1_555
C2 C1 1.427 1_555 1_555
C3 C2 1.403 1_555 1_555
C4 W1 2.370 1_555 1_555
C5 W1 2.309 1_555 1_555
C6 C1 1.506 1_555 1_555
H1 C6 0.959 1_555 1_555
H2 C6 0.960 1_555 1_555
H3 C6 0.960 1_555 1_555
C7 C2 1.540 1_555 1_555
H4 C7 0.961 1_555 1_555
H5 C7 0.960 1_555 1_555
H6 C7 0.961 1_555 1_555
C8 C3 1.569 1_555 1_555
H7 C8 0.960 1_555 1_555
H8 C8 0.960 1_555 1_555
H9 C8 0.959 1_555 1_555
C9 C4 1.510 1_555 1_555
H10 C9 0.960 1_555 1_555
H11 C9 0.960 1_555 1_555
H12 C9 0.959 1_555 1_555
C10 C5 1.549 1_555 1_555
H13 C10 0.961 1_555 1_555
H14 C10 0.960 1_555 1_555
H15 C10 0.960 1_555 1_555
C11 C12 1.475 1_555 1_555
C12 C13 1.374 1_555 1_555
C13 H16 0.929 1_555 1_555
C14 C13 1.389 1_555 1_555
C15 C14 1.381 1_555 1_555
H17 C15 0.930 1_555 1_555
C16 C15 1.440 1_555 1_555
H18 C16 0.931 1_555 1_555
C17 C12 1.412 1_555 1_555
H19 C17 0.929 1_555 1_555
C18 H20 0.980 1_555 1_555
C19 C18 1.561 1_555 1_555
C20 C19 1.316 1_555 1_555
H21 C20 0.928 1_555 1_555
C21 C20 1.399 1_555 1_555
C22 C21 1.403 1_555 1_555
H22 C22 0.930 1_555 1_555
C23 C22 1.429 1_555 1_555
C24 C19 1.426 1_555 1_555
C25 H23 0.981 1_555 1_555
C26 C25 1.516 1_555 1_555
C27 C26 1.427 1_555 1_555
C28 C27 1.409 1_555 1_555
C29 C28 1.384 1_555 1_555
H24 C29 0.930 1_555 1_555
C30 C29 1.590 1_555 1_555
C31 C26 1.424 1_555 1_555
H25 C31 0.931 1_555 1_555
N1 C14 1.432 1_555 1_555
N2 C18 1.432 1_555 1_555
H26 N2 0.859 1_555 1_555
N3 C24 1.366 1_555 1_555
H27 N3 0.861 1_555 1_555
O1 W1 2.130 1_555 1_555
O2 W1 2.191 1_555 1_555
N4 C32 1.074 1_555 1_555
C32 C33 1.436 1_555 1_555
C33 H28 0.972 1_555 1_555
H29 C33 0.953 1_555 1_555
H30 C33 0.962 1_555 1_555
N5 C34 1.052 1_555 1_555
C34 C35 1.437 1_555 1_555
C35 H31 0.964 1_555 1_555
H32 C35 0.956 1_555 1_555
H33 C35 0.959 1_555 1_555
N6 C36 1.079 1_555 1_555
C36 C37 1.423 1_555 1_555
C37 H34 0.959 1_555 1_555
H35 C37 0.959 1_555 1_555
H36 C37 0.961 1_555 1_555
C1 C5 1.399 1_555 1_555
C3 C4 1.415 1_555 1_555
C4 C5 1.414 1_555 1_555
C11 O1 1.261 1_555 1_555
C11 O2 1.283 1_555 1_555
C16 C17 1.322 1_555 1_555
C18 N1 1.496 1_555 1_555
C23 C24 1.432 1_555 1_555
C25 N1 1.499 1_555 1_555
C25 N3 1.458 1_555 1_555
C27 N2 1.371 1_555 1_555
C30 C31 1.312 1_555 1_555
#END

data_CSD_CIF_KEGPET
_audit_creation_date 2012-11-07
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD KEGPET
_database_code_depnum_ccdc_archive 'CCDC 859096'
_chemical_formula_sum 'C34 H40 Fe2'
_chemical_formula_moiety
;
C34 H40 Fe2
;
_journal_coden_Cambridge 920
_journal_volume 7
_journal_year 2012
_journal_page_first 1231
_journal_name_full 'Chem.Asian J. '
loop_
_publ_author_name
"T.Hatanaka"
"Y.Ohki"
"T.Kamachi"
"T.Nakayama"
"K.Yoshizawa"
"M.Katada"
"K.Tatsumi"
_chemical_name_systematic
;
(μ₂-η⁴,η⁴-anthracene)-bis(η⁵-pentamethyl-cyclopentadienyl)-di-iron
;
_cell_volume   2762.404
_exptl_crystal_colour 'dark green'
_exptl_crystal_density_diffrn 1.347
_exptl_crystal_description 'block'
_diffrn_ambient_temperature 143.1
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.0401
_refine_ls_wR_factor_gt 0.0401
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 21/a'
_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,-z
3 -x,-y,-z
4 -1/2+x,-1/2-y,z
_cell_length_a 11.5801(15)
_cell_length_b 14.0723(12)
_cell_length_c 17.6393(17)
_cell_angle_alpha 90
_cell_angle_beta 106.052(4)
_cell_angle_gamma 90
_cell_formula_units_Z 4
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
Fe 1.22
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Fe1 Fe 0.74349(4) 0.39242(3) 0.36308(2)
Fe2 Fe 0.89265(4) 0.58921(3) 0.19693(2)
C1 C 0.9121(2) 0.3824(2) 0.34064(19)
C2 C 0.9219(2) 0.3993(2) 0.42124(19)
C3 C 0.8602(2) 0.4773(2) 0.44195(18)
C4 C 0.7898(2) 0.5368(2) 0.38042(18)
C5 C 0.6286(2) 0.6185(2) 0.09509(18)
C6 C 0.6086(3) 0.5917(2) 0.0192(2)
C7 C 0.6695(2) 0.5120(2) -0.0014(2)
C8 C 0.7485(2) 0.4618(2) 0.05573(19)
C9 C 0.8610(2) 0.4417(2) 0.20072(18)
C10 C 0.7398(2) 0.5934(2) 0.23944(17)
C11 C 0.8570(2) 0.4486(2) 0.28077(18)
C12 C 0.7940(2) 0.5279(2) 0.30090(18)
C13 C 0.7096(2) 0.5671(2) 0.15733(18)
C14 C 0.7732(2) 0.4867(2) 0.13727(18)
C15 C 0.6287(2) 0.3316(2) 0.42132(17)
C16 C 0.5645(2) 0.3936(2) 0.3598(2)
C17 C 0.5773(2) 0.3584(2) 0.28648(18)
C18 C 0.6530(2) 0.2770(2) 0.30344(18)
C19 C 0.6846(2) 0.2596(2) 0.38686(18)
C20 C 0.6343(3) 0.3401(2) 0.5071(2)
C21 C 0.4950(3) 0.4808(2) 0.3700(2)
C22 C 0.5188(3) 0.3988(3) 0.2066(2)
C23 C 0.6912(3) 0.2186(2) 0.2436(2)
C24 C 0.7611(3) 0.1795(2) 0.4294(2)
C25 C 1.0042(2) 0.6931(2) 0.25696(17)
C26 C 1.0728(2) 0.6141(2) 0.24282(17)
C27 C 1.0451(2) 0.6006(2) 0.15876(17)
C28 C 0.9600(2) 0.6724(2) 0.12156(17)
C29 C 0.9337(2) 0.7289(2) 0.18170(17)
C30 C 1.0049(3) 0.7322(2) 0.33639(19)
C31 C 1.1583(3) 0.5561(2) 0.3044(2)
C32 C 1.0963(3) 0.5262(2) 0.1173(2)
C33 C 0.9093(3) 0.6857(2) 0.03470(18)
C34 C 0.8506(3) 0.8122(2) 0.1696(2)
H1 H 0.73240 0.58050 0.39230
H2 H 0.85310 0.48340 0.49530
H3 H 0.95730 0.35160 0.46050
H4 H 0.93730 0.32140 0.32520
H5 H 0.78960 0.40760 0.04130
H6 H 0.65440 0.49330 -0.05620
H7 H 0.55240 0.62730 -0.02200
H8 H 0.58700 0.67340 0.10800
H9 H 0.71270 0.65440 0.25370
H10 H 0.91790 0.39810 0.18820
H11 H 0.49580 0.52660 0.32910
H12 H 0.64740 0.40620 0.52290
H13 H 0.82510 0.16610 0.40530
H14 H 0.62410 0.18020 0.21430
H15 H 0.43650 0.37650 0.18820
H16 H 1.13110 0.55350 0.35160
H17 H 1.13300 0.47660 0.15430
H18 H 0.88820 0.62440 0.00950
H19 H 0.80560 0.81100 0.20850
H20 H 1.06000 0.78550 0.34920
H21 H 0.41270 0.46320 0.36650
H22 H 0.53180 0.50860 0.42130
H23 H 0.55940 0.31840 0.51570
H24 H 0.70010 0.30190 0.53820
H25 H 0.79560 0.19760 0.48410
H26 H 0.71190 0.12320 0.42700
H27 H 0.71690 0.26040 0.20760
H28 H 0.75720 0.17750 0.27020
H29 H 0.51950 0.46770 0.20880
H30 H 0.56330 0.37760 0.17040
H31 H 0.92460 0.75330 0.33520
H32 H 1.03050 0.68300 0.37600
H33 H 1.16230 0.49230 0.28460
H34 H 1.23730 0.58510 0.31670
H35 H 1.03260 0.49920 0.07500
H36 H 1.15660 0.55440 0.09540
H37 H 0.83790 0.72510 0.02490
H38 H 0.96840 0.71640 0.01340
H39 H 0.89700 0.87050 0.17520
H40 H 0.79540 0.80930 0.11710
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Fe1 C1 2.102 1_555 1_555
Fe2 C9 2.112 1_555 1_555
C1 C2 1.415 1_555 1_555
C2 Fe1 2.039 1_555 1_555
C3 Fe1 2.037 1_555 1_555
C4 Fe1 2.102 1_555 1_555
C5 C6 1.348 1_555 1_555
C6 C7 1.424 1_555 1_555
C7 C8 1.357 1_555 1_555
C8 C14 1.430 1_555 1_555
C9 C11 1.429 1_555 1_555
C10 Fe2 2.105 1_555 1_555
C11 C1 1.420 1_555 1_555
C12 C4 1.422 1_555 1_555
C13 Fe2 2.064 1_555 1_555
C14 Fe2 2.073 1_555 1_555
C15 Fe1 2.076 1_555 1_555
C16 Fe1 2.058 1_555 1_555
C17 Fe1 2.079 1_555 1_555
C18 Fe1 2.057 1_555 1_555
C19 Fe1 2.072 1_555 1_555
C20 C15 1.501 1_555 1_555
C21 C16 1.505 1_555 1_555
C22 C17 1.497 1_555 1_555
C23 C18 1.498 1_555 1_555
C24 C19 1.500 1_555 1_555
C25 Fe2 2.042 1_555 1_555
C26 Fe2 2.048 1_555 1_555
C27 Fe2 2.062 1_555 1_555
C28 Fe2 2.078 1_555 1_555
C29 Fe2 2.057 1_555 1_555
C30 C25 1.503 1_555 1_555
C31 C26 1.494 1_555 1_555
C32 C27 1.491 1_555 1_555
C33 C28 1.493 1_555 1_555
C34 C29 1.494 1_555 1_555
H1 C4 0.970 1_555 1_555
H2 C3 0.971 1_555 1_555
H3 C2 0.970 1_555 1_555
H4 C1 0.970 1_555 1_555
H5 C8 0.970 1_555 1_555
H6 C7 0.970 1_555 1_555
H7 C6 0.970 1_555 1_555
H8 C5 0.970 1_555 1_555
H9 C10 0.971 1_555 1_555
H10 C9 0.969 1_555 1_555
H11 C21 0.969 1_555 1_555
H12 C20 0.971 1_555 1_555
H13 C24 0.969 1_555 1_555
H14 C23 0.970 1_555 1_555
H15 C22 0.970 1_555 1_555
H16 C31 0.969 1_555 1_555
H17 C32 0.970 1_555 1_555
H18 C33 0.970 1_555 1_555
H19 C34 0.970 1_555 1_555
H20 C30 0.970 1_555 1_555
H21 C21 0.970 1_555 1_555
H22 C21 0.970 1_555 1_555
H23 C20 0.970 1_555 1_555
H24 C20 0.969 1_555 1_555
H25 C24 0.971 1_555 1_555
H26 C24 0.970 1_555 1_555
H27 C23 0.971 1_555 1_555
H28 C23 0.970 1_555 1_555
H29 C22 0.970 1_555 1_555
H30 C22 0.972 1_555 1_555
H31 C30 0.971 1_555 1_555
H32 C30 0.970 1_555 1_555
H33 C31 0.969 1_555 1_555
H34 C31 0.970 1_555 1_555
H35 C32 0.970 1_555 1_555
H36 C32 0.971 1_555 1_555
H37 C33 0.971 1_555 1_555
H38 C33 0.969 1_555 1_555
H39 C34 0.971 1_555 1_555
H40 C34 0.970 1_555 1_555
C2 C3 1.412 1_555 1_555
C3 C4 1.433 1_555 1_555
C5 C13 1.428 1_555 1_555
C9 C14 1.435 1_555 1_555
C10 C12 1.429 1_555 1_555
C10 C13 1.441 1_555 1_555
C11 C12 1.431 1_555 1_555
C13 C14 1.446 1_555 1_555
C15 C16 1.430 1_555 1_555
C15 C19 1.426 1_555 1_555
C16 C17 1.430 1_555 1_555
C17 C18 1.423 1_555 1_555
C18 C19 1.436 1_555 1_555
C25 C26 1.428 1_555 1_555
C25 C29 1.443 1_555 1_555
C26 C27 1.440 1_555 1_555
C27 C28 1.437 1_555 1_555
C28 C29 1.424 1_555 1_555
#END

data_CSD_CIF_LIRVEN
_audit_creation_date 2000-06-13
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD LIRVEN
_database_code_depnum_ccdc_archive 'CCDC 141348'
_chemical_formula_sum 'C42 H94 Li4 O4 Si8'
_chemical_formula_moiety
;
4(C4 H10 Li1 O1 1+),C26 H54 Si8 4-
;
_journal_coden_Cambridge 1295
_journal_volume 2
_journal_year 1999
_journal_page_first 510
_journal_name_full 'Inorg.Chem.Commun. '
loop_
_publ_author_name
"T.Matsuo"
"H.Watanabe"
"M.Ichinohe"
"A.Sekiguchi"
_chemical_name_systematic
;
tetrakis((Diethyl ether-O)-lithium) 
(2,3,6,7-tetrakis(dimethylsilyl)-1,1,4,4,5,5,8,8-octamethyl-1,4,5,8-tetrasila-
1,4,5,8-tetrahydroanthracenate)
;
_cell_volume   1495.929
_exptl_crystal_colour 'dark red'
_exptl_crystal_density_diffrn 1.016
_exptl_special_details
;
air- and moisture-sensitive

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

;
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.0844
_refine_ls_wR_factor_gt 0.0844
_symmetry_cell_setting triclinic
_symmetry_space_group_name_H-M 'P -1'
_symmetry_Int_Tables_number 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,-z
_cell_length_a 9.9924(19)
_cell_length_b 10.473(2)
_cell_length_c 16.695(3)
_cell_angle_alpha 91.238(6)
_cell_angle_beta 102.114(6)
_cell_angle_gamma 117.844(6)
_cell_formula_units_Z 1
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.63
H 0.23
Li 0.88
O 0.68
Si 1.20
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C 0.6388(8) 0.5393(9) 0.9812(5)
H1 H 0.73350 0.56590 0.96810
C2 C 0.6449(8) 0.5906(8) 1.0606(4)
C3 C 0.5013(8) 0.4507(8) 0.9194(4)
C4 C 0.6511(9) 0.5909(9) 1.2617(4)
C5 C 0.8157(8) 0.6701(9) 1.2395(4)
C6 C 0.8858(10) 0.9052(9) 1.1159(5)
H2 H 0.97100 0.94310 1.08970
H3 H 0.91520 0.96580 1.16720
H4 H 0.79620 0.90400 1.08030
C7 C 0.4767(11) 0.2031(10) 0.8120(5)
H5 H 0.57410 0.20540 0.81270
H6 H 0.39950 0.14190 0.76320
H7 H 0.44290 0.16500 0.86010
C8 C 0.7085(10) 0.5019(12) 0.8009(5)
H8 H 0.75510 0.43970 0.80210
H9 H 0.76830 0.58060 0.84570
H10 H 0.70730 0.54070 0.74930
C9 C 0.9909(9) 0.6840(11) 1.1050(5)
H11 H 1.05890 0.76880 1.08400
H12 H 0.94180 0.60110 1.06280
H13 H 1.05060 0.66650 1.15210
C10 C 0.7145(14) 0.5420(14) 1.4514(6)
H14 H 0.69530 0.46250 1.48310
H15 H 0.82500 0.60090 1.45790
H16 H 0.67370 0.60030 1.47060
C11 C 1.1768(10) 0.8830(12) 1.2989(6)
H17 H 1.25230 0.85020 1.30100
H18 H 1.21930 0.96720 1.33960
H19 H 1.15160 0.90810 1.24490
C12 C 1.0481(12) 0.5931(13) 1.3640(7)
H20 H 1.14360 0.60900 1.35120
H21 H 0.96630 0.49690 1.33960
H22 H 1.06220 0.60240 1.42290
C13 C 0.4150(15) 0.3452(17) 1.3410(8)
H23 H 0.40250 0.24990 1.34790
H24 H 0.39050 0.38100 1.38620
H25 H 0.34590 0.34000 1.28990
C14 C 0.3636(17) 0.1269(19) 1.1249(10)
H26 H 0.26160 0.06480 1.08950
H27 H 0.36690 0.21310 1.14830
H28 H 0.38550 0.07590 1.16840
C15 C 0.468(2) 0.1633(17) 1.0819(10)
H29 H 0.44100 0.20980 1.03630
H30 H 0.46300 0.07520 1.05840
C16 C 0.0042(18) -0.1446(19) 0.6535(10)
H31 H -0.05540 -0.24880 0.64870
H32 H -0.06460 -0.10560 0.63360
H33 H 0.05680 -0.10510 0.71040
C17 C 0.105(3) -0.1105(19) 0.6107(12)
H34 H 0.04740 -0.14290 0.55310
H35 H 0.15740 -0.16780 0.62450
C18 C 0.330(3) 0.049(2) 0.5691(14)
H36 H 0.37610 -0.01120 0.59050
H37 H 0.26980 0.00410 0.51300
C19 C 0.444(2) 0.172(2) 0.5636(12)
H38 H 0.49900 0.15780 0.52660
H39 H 0.51380 0.21540 0.61730
H40 H 0.40370 0.23540 0.54270
C20 C 0.747(3) 0.240(3) 1.106(2)
H41 H 0.69780 0.13530 1.10490
H42 H 0.72470 0.25330 1.04850
C21 C 0.850(2) 0.260(3) 1.113(2)
H43 H 0.86110 0.21950 1.06480
H44 H 0.87850 0.21840 1.16020
H45 H 0.91770 0.36410 1.12280
Li1 Li 0.2301(17) 0.1925(18) 0.6777(10)
Li2 Li 0.6830(17) 0.4445(17) 1.1908(10)
O1 O 0.2205(9) 0.0343(9) 0.6162(5)
O2 O 0.6328(8) 0.2641(7) 1.1300(4)
Si1 Si 0.8370(2) 0.7148(3) 1.13631(13)
Si2 Si 0.5034(3) 0.3942(3) 0.81180(13)
Si3 Si 0.9936(3) 0.7326(3) 1.32102(15)
Si4 Si 0.6154(3) 0.4678(3) 1.33879(17)
H46 H 0.636(4) 0.311(4) 1.337(2)
H47 H 0.984(7) 0.793(7) 1.394(4)
C3A C 0.4987(8) 0.5493(8) 1.0806(4)
C1A C 0.3612(8) 0.4607(9) 1.0188(5)
H1A H 0.26650 0.43410 1.03190
C2A C 0.3551(8) 0.4094(8) 0.9394(4)
C4A C 0.3489(9) 0.4091(9) 0.7383(4)
C5A C 0.1843(8) 0.3299(9) 0.7605(4)
Si1A Si 0.1630(2) 0.2852(3) 0.86369(13)
C6A C 0.1142(10) 0.0948(9) 0.8841(5)
H2A H 0.02900 0.05690 0.91030
H3A H 0.08480 0.03420 0.83280
H4A H 0.20380 0.09600 0.91970
C9A C 0.0091(9) 0.3160(11) 0.8950(5)
H11A H -0.05890 0.23120 0.91600
H12A H 0.05820 0.39890 0.93720
H13A H -0.05060 0.33350 0.84790
Si3A Si 0.0064(3) 0.2674(3) 0.67898(15)
C11A C -0.1768(10) 0.1170(12) 0.7011(6)
H17A H -0.25230 0.14980 0.69900
H18A H -0.21930 0.03280 0.66040
H19A H -0.15160 0.09190 0.75510
C12A C -0.0481(12) 0.4069(13) 0.6360(7)
H20A H -0.14360 0.39100 0.64880
H21A H 0.03370 0.50310 0.66040
H22A H -0.06220 0.39760 0.57710
H47A H 0.016(7) 0.207(7) 0.606(4)
Si4A Si 0.3846(3) 0.5322(3) 0.66121(17)
C10A C 0.2855(14) 0.4580(14) 0.5486(6)
H14A H 0.30470 0.53750 0.51690
H15A H 0.17500 0.39910 0.54210
H16A H 0.32630 0.39970 0.52940
C13A C 0.5850(15) 0.6548(17) 0.6590(8)
H23A H 0.59750 0.75010 0.65210
H24A H 0.60950 0.61900 0.61380
H25A H 0.65410 0.66000 0.71010
H46A H 0.364(4) 0.689(4) 0.663(2)
Si2A Si 0.4966(3) 0.6058(3) 1.18820(13)
C7A C 0.5233(11) 0.7969(10) 1.1880(5)
H5A H 0.42590 0.79460 1.18730
H6A H 0.60050 0.85810 1.23680
H7A H 0.55710 0.83500 1.13990
C8A C 0.2915(10) 0.4981(12) 1.1991(5)
H8A H 0.24490 0.56030 1.19790
H9A H 0.23170 0.41940 1.15430
H10A H 0.29270 0.45930 1.25070
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
C1 H1 0.930 1_555 1_555
C2 C1 1.398 1_555 1_555
C3 C1 1.409 1_555 1_555
C4 C5 1.589 1_555 1_555
C5 Si1 1.824 1_555 1_555
C6 H2 0.960 1_555 1_555
H3 C6 0.959 1_555 1_555
H4 C6 0.960 1_555 1_555
C7 H5 0.960 1_555 1_555
H6 C7 0.960 1_555 1_555
H7 C7 0.959 1_555 1_555
C8 H8 0.960 1_555 1_555
H9 C8 0.960 1_555 1_555
H10 C8 0.961 1_555 1_555
C9 H11 0.961 1_555 1_555
H12 C9 0.960 1_555 1_555
H13 C9 0.959 1_555 1_555
C10 H14 0.961 1_555 1_555
H15 C10 0.960 1_555 1_555
H16 C10 0.960 1_555 1_555
C11 H17 0.959 1_555 1_555
H18 C11 0.961 1_555 1_555
H19 C11 0.960 1_555 1_555
C12 H20 0.961 1_555 1_555
H21 C12 0.960 1_555 1_555
H22 C12 0.960 1_555 1_555
C13 H23 0.959 1_555 1_555
H24 C13 0.960 1_555 1_555
H25 C13 0.961 1_555 1_555
C14 H26 0.960 1_555 1_555
H27 C14 0.959 1_555 1_555
H28 C14 0.959 1_555 1_555
C15 C14 1.305 1_555 1_555
H29 C15 0.971 1_555 1_555
H30 C15 0.970 1_555 1_555
C16 H31 0.960 1_555 1_555
H32 C16 0.960 1_555 1_555
H33 C16 0.959 1_555 1_555
C17 C16 1.277 1_555 1_555
H34 C17 0.971 1_555 1_555
H35 C17 0.968 1_555 1_555
C18 H36 0.974 1_555 1_555
H37 C18 0.970 1_555 1_555
C19 C18 1.282 1_555 1_555
H38 C19 0.959 1_555 1_555
H39 C19 0.959 1_555 1_555
H40 C19 0.962 1_555 1_555
C20 H41 0.968 1_555 1_555
H42 C20 0.967 1_555 1_555
C21 C20 0.929 1_555 1_555
H43 C21 0.952 1_555 1_555
H44 C21 0.964 1_555 1_555
H45 C21 0.964 1_555 1_555
Li1 O1 1.883 1_555 1_555
Li2 O2 1.916 1_555 1_555
O1 C17 1.398 1_555 1_555
O2 C15 1.502 1_555 1_555
Si1 C2 1.885 1_555 1_555
Si2 C3 1.887 1_555 1_555
Si3 C5 1.817 1_555 1_555
Si4 C4 1.811 1_555 1_555
H46 Si4 1.748 1_555 1_555
H47 Si3 1.402 1_555 1_555
C3A C2 1.433 1_555 1_555
C1A C3A 1.409 1_555 1_555
H1A C1A 0.930 1_555 1_555
C2A C3 1.433 1_555 1_555
C4A Si2 1.831 1_555 1_555
C5A C4A 1.589 1_555 1_555
Si1A C2A 1.885 1_555 1_555
C6A Si1A 1.876 1_555 1_555
H2A C6A 0.960 1_555 1_555
H3A C6A 0.959 1_555 1_555
H4A C6A 0.960 1_555 1_555
C9A Si1A 1.880 1_555 1_555
H11A C9A 0.961 1_555 1_555
H12A C9A 0.960 1_555 1_555
H13A C9A 0.959 1_555 1_555
Si3A C5A 1.817 1_555 1_555
C11A Si3A 1.893 1_555 1_555
H17A C11A 0.959 1_555 1_555
H18A C11A 0.961 1_555 1_555
H19A C11A 0.960 1_555 1_555
C12A Si3A 1.890 1_555 1_555
H20A C12A 0.961 1_555 1_555
H21A C12A 0.960 1_555 1_555
H22A C12A 0.960 1_555 1_555
H47A Si3A 1.402 1_555 1_555
Si4A C4A 1.811 1_555 1_555
C10A Si4A 1.886 1_555 1_555
H14A C10A 0.961 1_555 1_555
H15A C10A 0.960 1_555 1_555
H16A C10A 0.960 1_555 1_555
C13A Si4A 1.814 1_555 1_555
H23A C13A 0.959 1_555 1_555
H24A C13A 0.960 1_555 1_555
H25A C13A 0.961 1_555 1_555
H46A Si4A 1.748 1_555 1_555
Si2A C4 1.831 1_555 1_555
C7A Si2A 1.892 1_555 1_555
H5A C7A 0.960 1_555 1_555
H6A C7A 0.960 1_555 1_555
H7A C7A 0.959 1_555 1_555
C8A Si2A 1.874 1_555 1_555
H8A C8A 0.960 1_555 1_555
H9A C8A 0.960 1_555 1_555
H10A C8A 0.961 1_555 1_555
C6 Si1 1.876 1_555 1_555
C7 Si2 1.892 1_555 1_555
C8 Si2 1.874 1_555 1_555
C9 Si1 1.880 1_555 1_555
C10 Si4 1.886 1_555 1_555
C11 Si3 1.893 1_555 1_555
C12 Si3 1.890 1_555 1_555
C13 Si4 1.814 1_555 1_555
C18 O1 1.431 1_555 1_555
C20 O2 1.408 1_555 1_555
C3A Si2A 1.887 1_555 1_555
C1A C2A 1.398 1_555 1_555
C5A Si1A 1.824 1_555 1_555
#END

data_CSD_CIF_MAFBRE
_audit_creation_date 1975-02-18
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD MAFBRE
_chemical_formula_sum 'C8 H12 As2 Cl4 F4 Re1'
_chemical_formula_moiety
;
C8 H12 As2 Cl4 F4 Re1
;
_journal_coden_Cambridge 186
_journal_year 1974
_journal_page_first 2128
_journal_name_full 'J.Chem.Soc.,Dalton Trans. '
loop_
_publ_author_name
"E.N.Maslen"
"J.C.Dewan"
"D.L.Kepert"
"K.R.Trigwell"
"A.H.White"
_chemical_name_systematic
;
Tetrachloro-(1,2-bis(dimethylarsino)-3,3,4,4-tetrafluorocyclobut-1-ene) 
rhenium(iv)
;
_cell_volume    882.233
_exptl_crystal_density_diffrn 2.49
_diffrn_ambient_temperature ?
_diffrn_special_details
;
The study was carried out at room temperature,in the range 283-303K

;
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.045
_refine_ls_wR_factor_gt 0.045
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 21'
_symmetry_Int_Tables_number 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,1/2+y,-z
_cell_length_a 8.834(2)
_cell_length_b 16.090(4)
_cell_length_c 6.596(1)
_cell_angle_alpha 90
_cell_angle_beta 109.78(1)
_cell_angle_gamma 90
_cell_formula_units_Z 2
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
As 1.16
Cl 0.99
F 0.64
Re 1.28
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
As1 As -0.13530 0.49500 0.08810
As2 As -0.45370 0.35410 -0.06900
Cl1 Cl -0.67000 0.48600 -0.45300
Cl2 Cl -0.33900 0.62940 -0.28700
Cl3 Cl -0.29800 0.42920 -0.41800
Cl4 Cl -0.51200 0.55260 0.05900
C1 C 0.04500 0.50100 -0.01400
C2 C -0.08100 0.57500 0.33000
C3 C -0.60400 0.33600 0.07400
C4 C -0.51000 0.26300 -0.28300
C5 C -0.12500 0.38800 0.21100
C6 C -0.00900 0.32300 0.35700
C7 C -0.15600 0.26200 0.28200
C8 C -0.25000 0.33000 0.13900
F1 F 0.12100 0.30200 0.29000
F2 F 0.04500 0.33600 0.55900
F3 F -0.19800 0.22900 0.42800
F4 F -0.12900 0.19700 0.15900
Re1 Re -0.41610 0.50000 -0.19900
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
As1 C1 1.930 1_555 1_555
As2 C3 1.893 1_555 1_555
Cl1 Re1 2.312 1_555 1_555
Cl2 Re1 2.325 1_555 1_555
Cl3 Re1 2.344 1_555 1_555
Cl4 Re1 2.303 1_555 1_555
C2 As1 1.979 1_555 1_555
C4 As2 1.978 1_555 1_555
C5 As1 1.892 1_555 1_555
C6 C5 1.550 1_555 1_555
C7 C6 1.568 1_555 1_555
C8 As2 1.897 1_555 1_555
F1 C6 1.404 1_555 1_555
F2 C6 1.271 1_555 1_555
F3 C7 1.260 1_555 1_555
F4 C7 1.393 1_555 1_555
Re1 As1 2.563 1_555 1_555
As2 Re1 2.559 1_555 1_555
C5 C8 1.400 1_555 1_555
C7 C8 1.499 1_555 1_555
#END

data_CSD_CIF_MIPMON
_audit_creation_date 2002-06-11
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD MIPMON
_database_code_depnum_ccdc_archive 'CCDC 173147'
_chemical_formula_sum 'C33 H56 O2'
_chemical_formula_moiety
;
C33 H56 O2
;
_journal_coden_Cambridge 469
_journal_volume 65
_journal_year 2002
_journal_page_first 79
_journal_name_full 'J.Nat.Prod. '
loop_
_publ_author_name
"Huey-Jen Su"
"Shiow-Hwa Day"
"Sheng-Zehn Yang"
"M.Y.Chiang"
"Chun-Nan Lin"
_chemical_name_systematic
;
3β,23β-dimethoxy-5α-lanosta-24(24¹)-ene
;
_chemical_melting_point 449.15
_cell_volume   1517.287
_exptl_crystal_colour 'colorless'
_exptl_crystal_density_diffrn 1.061
_exptl_special_details
;
Melting point range 449.15-451.15K

;
_exptl_crystal_description 'prism'
_exptl_crystal_preparation 'chloroform/methanol'
_diffrn_ambient_temperature 298.2
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.0562
_refine_ls_wR_factor_gt 0.0562
_chemical_compound_source
;
leaves of Amentotaxus formosana
;
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 21'
_symmetry_Int_Tables_number 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,1/2+y,-z
_cell_length_a 7.494(3)
_cell_length_b 19.015(3)
_cell_length_c 10.758(3)
_cell_angle_alpha 90
_cell_angle_beta 98.21(3)
_cell_angle_gamma 90
_cell_formula_units_Z 2
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
O 0.68
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
O1 O -0.3187(3) 0.1963(3) -0.6432(2)
O2 O 0.0219(3) -0.2254(3) 0.4071(2)
C1 C -0.2891(4) 0.0068(3) -0.4433(3)
C2 C -0.2602(4) -0.0063(3) -0.2981(3)
C3 C -0.4178(4) -0.0377(3) -0.2428(3)
C4 C -0.3627(4) -0.0732(3) -0.1145(3)
C5 C -0.1641(4) -0.0770(3) -0.0620(3)
C6 C -0.1128(4) -0.1088(4) 0.0695(3)
C7 C -0.2602(4) -0.1449(3) 0.1262(3)
C8 C -0.2008(4) -0.1621(3) 0.2637(3)
C9 C -0.0343(4) -0.2078(3) 0.2781(3)
C10 C 0.1249(4) -0.1744(3) 0.2260(3)
C11 C 0.0593(4) -0.1530(3) 0.0903(3)
C12 C 0.2061(4) -0.1227(3) 0.0198(3)
C13 C 0.1341(4) -0.1157(4) -0.1192(3)
C14 C -0.0261(4) -0.0700(3) -0.1455(3)
C15 C -0.1041(4) -0.0612(3) -0.2830(3)
C16 C 0.0279(4) -0.0297(3) -0.3654(3)
C17 C -0.0925(4) 0.0076(3) -0.4745(3)
C18 C -0.3969(4) 0.0717(3) -0.4956(3)
C19 C -0.3995(4) 0.0767(3) -0.6391(3)
C20 C -0.4568(4) 0.1488(3) -0.6928(3)
C21 C -0.4876(5) 0.1486(3) -0.8359(3)
C22 C -0.6701(5) 0.1223(4) -0.8939(4)
C23 C -0.8156(6) 0.1743(5) -0.8741(5)
C24 C -0.6786(7) 0.1075(4) -1.0355(4)
C25 C -0.5921(5) 0.0697(4) -0.4667(3)
C26 C -0.3749(6) 0.2668(4) -0.6423(4)
C27 C -0.3625(5) 0.1701(4) -0.8996(4)
C28 C -0.2046(4) 0.0625(3) -0.2288(3)
C29 C -0.1048(6) -0.0336(4) 0.0846(5)
C30 C -0.0770(5) -0.2808(3) 0.4505(3)
C31 C 0.1996(5) -0.1117(3) 0.3075(3)
C32 C 0.2724(5) -0.2297(4) 0.2319(4)
C33 C -0.1661(4) -0.1327(3) -0.3411(3)
H1 H -0.34740 -0.03430 -0.48230
H2 H -0.50110 -0.00210 -0.23300
H3 H -0.47420 -0.07280 -0.29970
H4 H -0.42110 -0.04910 -0.05510
H5 H -0.40660 -0.12090 -0.12140
H6 H -0.36250 -0.11570 0.11940
H7 H -0.29150 -0.18810 0.08160
H8 H -0.17470 -0.12050 0.30930
H9 H -0.29520 -0.18720 0.29590
H10 H -0.06400 -0.25120 0.23350
H11 H 0.02620 -0.19690 0.04860
H12 H 0.24140 -0.07860 0.05310
H13 H 0.30740 -0.15410 0.02990
H14 H 0.22680 -0.09740 -0.16070
H15 H 0.10290 -0.16200 -0.15170
H16 H 0.10640 0.00220 -0.31860
H17 H 0.09710 -0.06670 -0.39660
H18 H -0.08700 -0.01760 -0.55100
H19 H -0.05310 0.05380 -0.48200
H20 H -0.33960 0.11170 -0.45780
H21 H -0.28180 0.06600 -0.65760
H22 H -0.48140 0.04170 -0.67830
H23 H -0.56580 0.16120 -0.66360
H24 H -0.69360 0.07870 -0.85340
H25 H -0.81600 0.18030 -0.78670
H26 H -0.79290 0.21710 -0.91210
H27 H -0.92950 0.15580 -0.91110
H28 H -0.79340 0.08760 -1.06730
H29 H -0.66060 0.14920 -1.07820
H30 H -0.58720 0.07390 -1.04820
H31 H -0.65290 0.11060 -0.49720
H32 H -0.65250 0.02920 -0.50660
H33 H -0.59140 0.06560 -0.37850
H34 H -0.27630 0.29470 -0.60820
H35 H -0.41720 0.28060 -0.72580
H36 H -0.46930 0.27020 -0.59250
H37 H -0.25030 0.18540 -0.85690
H38 H -0.38360 0.16880 -0.98880
H39 H -0.17100 0.05230 -0.14190
H40 H -0.10530 0.08180 -0.26200
H41 H -0.30310 0.09360 -0.23970
H42 H -0.07030 -0.02320 0.17080
H43 H -0.01890 -0.01560 0.03680
H44 H -0.22000 -0.01480 0.05630
H45 H -0.20080 -0.26900 0.44220
H46 H -0.06380 -0.32270 0.40230
H47 H -0.03340 -0.29080 0.53630
H48 H 0.23350 -0.12780 0.39170
H49 H 0.30200 -0.09390 0.27600
H50 H 0.10960 -0.07720 0.30510
H51 H 0.30710 -0.24470 0.31660
H52 H 0.22860 -0.27010 0.18290
H53 H 0.37370 -0.21140 0.19980
H54 H -0.24820 -0.15470 -0.29280
H55 H -0.22380 -0.12670 -0.42470
H56 H -0.06440 -0.16330 -0.34170
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
O1 C20 1.419 1_555 1_555
O2 C9 1.431 1_555 1_555
C1 C2 1.566 1_555 1_555
C2 C3 1.519 1_555 1_555
C3 C4 1.539 1_555 1_555
C4 C5 1.516 1_555 1_555
C5 C6 1.536 1_555 1_555
C6 C7 1.502 1_555 1_555
C7 C8 1.518 1_555 1_555
C8 C9 1.510 1_555 1_555
C9 C10 1.527 1_555 1_555
C10 C11 1.528 1_555 1_555
C11 C6 1.529 1_555 1_555
C12 C11 1.535 1_555 1_555
C13 C12 1.521 1_555 1_555
C14 C5 1.470 1_555 1_555
C15 C2 1.559 1_555 1_555
C16 C15 1.541 1_555 1_555
C17 C1 1.557 1_555 1_555
C18 C1 1.537 1_555 1_555
C19 C18 1.544 1_555 1_555
C20 C19 1.525 1_555 1_555
C21 C20 1.524 1_555 1_555
C22 C21 1.505 1_555 1_555
C23 C22 1.509 1_555 1_555
C24 C22 1.541 1_555 1_555
C25 C18 1.539 1_555 1_555
C26 O1 1.406 1_555 1_555
C27 C21 1.304 1_555 1_555
C28 C2 1.534 1_555 1_555
C29 C6 1.439 1_555 1_555
C30 O2 1.406 1_555 1_555
C31 C10 1.537 1_555 1_555
C32 C10 1.520 1_555 1_555
C33 C15 1.540 1_555 1_555
H1 C1 0.962 1_555 1_555
H2 C3 0.937 1_555 1_555
H3 C3 0.962 1_555 1_555
H4 C4 0.943 1_555 1_555
H5 C4 0.964 1_555 1_555
H6 C7 0.941 1_555 1_555
H7 C7 0.963 1_555 1_555
H8 C8 0.937 1_555 1_555
H9 C8 0.958 1_555 1_555
H10 C9 0.965 1_555 1_555
H11 C11 0.963 1_555 1_555
H12 C12 0.935 1_555 1_555
H13 C12 0.960 1_555 1_555
H14 C13 0.944 1_555 1_555
H15 C13 0.964 1_555 1_555
H16 C16 0.940 1_555 1_555
H17 C16 0.962 1_555 1_555
H18 C17 0.958 1_555 1_555
H19 C17 0.934 1_555 1_555
H20 C18 0.937 1_555 1_555
H21 C19 0.953 1_555 1_555
H22 C19 0.961 1_555 1_555
H23 C20 0.946 1_555 1_555
H24 C22 0.964 1_555 1_555
H25 C23 0.948 1_555 1_555
H26 C23 0.937 1_555 1_555
H27 C23 0.956 1_555 1_555
H28 C24 0.957 1_555 1_555
H29 C24 0.936 1_555 1_555
H30 C24 0.961 1_555 1_555
H31 C25 0.937 1_555 1_555
H32 C25 0.963 1_555 1_555
H33 C25 0.951 1_555 1_555
H34 C26 0.941 1_555 1_555
H35 C26 0.946 1_555 1_555
H36 C26 0.949 1_555 1_555
H37 C27 0.945 1_555 1_555
H38 C27 0.950 1_555 1_555
H39 C28 0.953 1_555 1_555
H40 C28 0.944 1_555 1_555
H41 C28 0.940 1_555 1_555
H42 C29 0.947 1_555 1_555
H43 C29 0.944 1_555 1_555
H44 C29 0.944 1_555 1_555
H45 C30 0.946 1_555 1_555
H46 C30 0.963 1_555 1_555
H47 C30 0.953 1_555 1_555
H48 C31 0.956 1_555 1_555
H49 C31 0.945 1_555 1_555
H50 C31 0.939 1_555 1_555
H51 C32 0.955 1_555 1_555
H52 C32 0.962 1_555 1_555
H53 C32 0.944 1_555 1_555
H54 C33 0.956 1_555 1_555
H55 C33 0.948 1_555 1_555
H56 C33 0.960 1_555 1_555
C13 C14 1.476 1_555 1_555
C14 C15 1.520 1_555 1_555
C16 C17 1.547 1_555 1_555
#END

data_CSD_CIF_NEGJUE
_audit_creation_date 1998-04-22
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD NEGJUE
_chemical_formula_sum 'C18 H20 Cl1 N3 O2'
_chemical_formula_moiety
;
C18 H20 Cl1 N3 O2
;
_journal_coden_Cambridge 35
_journal_volume 62
_journal_year 1997
_journal_page_first 939
_journal_name_full 'J.Org.Chem. '
loop_
_publ_author_name
"M.A.Wellman"
"L.C.Burry"
"J.E.Letourneau"
"J.N.Bridson"
"D.O.Miller"
"D.J.Burnell"
_chemical_name_systematic
;
(10r)-10-Chloro-5,8-dihydro-5,6,7,8,10-pentamethyl-2-phenyl-5,8-methano-1H-(1,
2,4)triazolo(1,2-a)pyridazine-1,3(2H)-dione
;
_chemical_melting_point 400.15
_cell_volume   3572.535
_exptl_crystal_colour 'colorless'
_exptl_crystal_density_diffrn 1.286
_exptl_special_details
;
Melting point range 400.15-400.65K

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

;
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.091
_refine_ls_wR_factor_gt 0.091
_symmetry_cell_setting orthorhombic
_symmetry_space_group_name_H-M 'P n a 21'
_symmetry_Int_Tables_number 33
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,1/2+z
3 1/2-x,1/2+y,1/2+z
4 1/2+x,1/2-y,z
_cell_length_a 12.68(1)
_cell_length_b 16.70(1)
_cell_length_c 16.871(7)
_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 0.1168(7) 0.5400(6) 0.36280
O1 O 0.415(2) 0.483(1) 0.105(1)
O2 O 0.383(2) 0.270(1) 0.276(1)
N1 N 0.423(2) 0.365(1) 0.179(1)
N2 N 0.366(2) 0.477(1) 0.242(1)
N3 N 0.359(2) 0.406(1) 0.292(1)
C1 C 0.401(2) 0.443(2) 0.167(2)
C2 C 0.383(2) 0.339(2) 0.262(2)
C3 C 0.265(2) 0.517(2) 0.241(2)
C4 C 0.182(2) 0.458(2) 0.214(2)
C5 C 0.181(2) 0.391(2) 0.264(2)
C6 C 0.245(2) 0.415(2) 0.329(2)
C7 C 0.243(2) 0.507(2) 0.342(2)
C8 C 0.331(2) 0.550(2) 0.386(2)
C9 C 0.265(2) 0.598(2) 0.211(2)
C10 C 0.139(2) 0.462(2) 0.126(2)
C11 C 0.118(3) 0.318(2) 0.257(2)
C12 C 0.241(3) 0.371(2) 0.412(2)
H1 H 0.39640 0.52510 0.37130
H2 H 0.33370 0.60490 0.36990
H3 H 0.32190 0.54680 0.44110
H4 H 0.30920 0.63730 0.24610
H5 H 0.29470 0.61010 0.15890
H6 H 0.19680 0.62990 0.21040
H7 H 0.14900 0.51050 0.10590
H8 H 0.16980 0.41960 0.09510
H9 H 0.06290 0.44890 0.12920
H10 H 0.03910 0.33320 0.25990
H11 H 0.12340 0.29030 0.20860
H12 H 0.12710 0.28310 0.30020
H13 H 0.17860 0.38440 0.44390
H14 H 0.24110 0.31190 0.41070
H15 H 0.30090 0.38400 0.44740
Cl2 Cl 0.8464(7) 0.4887(6) 0.4114(6)
O3 O 0.705(2) 0.529(1) 0.087(1)
O4 O 0.521(2) 0.684(1) 0.265(1)
N4 N 0.598(2) 0.611(1) 0.155(1)
N5 N 0.661(2) 0.511(1) 0.226(1)
N6 N 0.602(2) 0.556(1) 0.273(1)
C13 C 0.648(3) 0.543(3) 0.134(3)
C14 C 0.564(2) 0.626(2) 0.247(2)
C15 C 0.776(2) 0.503(2) 0.255(2)
C16 C 0.826(2) 0.583(2) 0.259(2)
C17 C 0.763(3) 0.627(2) 0.312(2)
C18 C 0.687(2) 0.572(1) 0.345(2)
C19 C 0.737(2) 0.492(2) 0.346(2)
C20 C 0.673(3) 0.419(2) 0.365(2)
C21 C 0.832(3) 0.432(2) 0.227(2)
C22 C 0.906(3) 0.618(2) 0.211(2)
C23 C 0.772(3) 0.712(2) 0.329(2)
C24 C 0.628(3) 0.598(2) 0.421(2)
H16 H 0.64180 0.42430 0.42010
H17 H 0.60740 0.41590 0.33220
H18 H 0.70620 0.37050 0.36270
H19 H 0.81070 0.38480 0.23730
H20 H 0.84770 0.43730 0.16670
H21 H 0.91210 0.43620 0.24480
H22 H 0.94360 0.56460 0.17670
H23 H 0.89180 0.64780 0.16390
H24 H 0.97110 0.63510 0.23280
H25 H 0.79560 0.72120 0.38890
H26 H 0.82420 0.74650 0.30300
H27 H 0.70730 0.74610 0.33010
H28 H 0.66790 0.61120 0.46340
H29 H 0.58640 0.65040 0.40690
H30 H 0.57200 0.56210 0.43340
C25 C 0.456(1) 0.313(1) 0.1182(9)
C26 C 0.554(1) 0.3255(9) 0.082(1)
C27 C 0.588(1) 0.273(1) 0.023(1)
C28 C 0.526(1) 0.208(1) 0.001(1)
C29 C 0.428(1) 0.1956(9) 0.038(1)
C30 C 0.393(1) 0.248(1) 0.096(1)
H31 H 0.596(2) 0.370(1) 0.097(1)
H32 H 0.655(1) 0.281(1) -0.001(1)
H33 H 0.549(2) 0.172(1) -0.039(1)
H34 H 0.385(2) 0.151(1) 0.022(1)
H35 H 0.327(1) 0.240(1) 0.121(1)
C31 C 0.576(2) 0.673(1) 0.099(1)
C32 C 0.490(1) 0.666(1) 0.048(1)
C33 C 0.473(1) 0.724(1) -0.010(1)
C34 C 0.541(2) 0.789(1) -0.017(1)
C35 C 0.627(1) 0.796(1) 0.034(1)
C36 C 0.645(1) 0.738(1) 0.092(1)
H36 H 0.444(2) 0.622(1) 0.053(2)
H37 H 0.414(2) 0.719(2) -0.045(2)
H38 H 0.530(2) 0.829(1) -0.056(1)
H39 H 0.674(2) 0.840(1) 0.030(2)
H40 H 0.703(2) 0.742(2) 0.127(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
Cl1 C7 1.728 1_555 1_555
O1 C1 1.254 1_555 1_555
O2 C2 1.176 1_555 1_555
N1 C1 1.347 1_555 1_555
N2 N3 1.458 1_555 1_555
N3 C2 1.265 1_555 1_555
C1 N2 1.456 1_555 1_555
C2 N1 1.551 1_555 1_555
C3 N2 1.445 1_555 1_555
C4 C3 1.512 1_555 1_555
C5 C4 1.401 1_555 1_555
C6 N3 1.582 1_555 1_555
C7 C3 1.735 1_555 1_555
C8 C7 1.520 1_555 1_555
C9 C3 1.444 1_555 1_555
C10 C4 1.583 1_555 1_555
C11 C5 1.462 1_555 1_555
C12 C6 1.582 1_555 1_555
H1 C8 0.960 1_555 1_555
H2 C8 0.957 1_555 1_555
H3 C8 0.938 1_555 1_555
H4 C9 1.047 1_555 1_555
H5 C9 0.977 1_555 1_555
H6 C9 1.016 1_555 1_555
H7 C10 0.887 1_555 1_555
H8 C10 0.962 1_555 1_555
H9 C10 0.991 1_555 1_555
H10 C11 1.033 1_555 1_555
H11 C11 0.941 1_555 1_555
H12 C11 0.940 1_555 1_555
H13 C12 0.983 1_555 1_555
H14 C12 0.987 1_555 1_555
H15 C12 0.990 1_555 1_555
Cl2 C19 1.773 1_555 1_555
O3 C13 1.098 1_555 1_555
O4 C14 1.152 1_555 1_555
N4 C13 1.348 1_555 1_555
N5 N6 1.324 1_555 1_555
N6 C14 1.338 1_555 1_555
C13 N5 1.650 1_555 1_555
C14 N4 1.630 1_555 1_555
C15 N5 1.544 1_555 1_555
C16 C15 1.480 1_555 1_555
C17 C16 1.406 1_555 1_555
C18 N6 1.646 1_555 1_555
C19 C15 1.623 1_555 1_555
C20 C19 1.499 1_555 1_555
C21 C15 1.461 1_555 1_555
C22 C16 1.424 1_555 1_555
C23 C17 1.453 1_555 1_555
C24 C18 1.547 1_555 1_555
H16 C20 1.014 1_555 1_555
H17 C20 1.000 1_555 1_555
H18 C20 0.914 1_555 1_555
H19 C21 0.851 1_555 1_555
H20 C21 1.040 1_555 1_555
H21 C21 1.061 1_555 1_555
H22 C22 1.165 1_555 1_555
H23 C22 0.955 1_555 1_555
H24 C22 0.948 1_555 1_555
H25 C23 1.065 1_555 1_555
H26 C23 0.981 1_555 1_555
H27 C23 0.999 1_555 1_555
H28 C24 0.903 1_555 1_555
H29 C24 1.049 1_555 1_555
H30 C24 0.953 1_555 1_555
C25 N1 1.408 1_555 1_555
C26 C25 1.400 1_555 1_555
C27 C26 1.395 1_555 1_555
C28 C27 1.391 1_555 1_555
C29 C28 1.406 1_555 1_555
C30 C25 1.399 1_555 1_555
H31 C26 0.949 1_555 1_555
H32 C27 0.951 1_555 1_555
H33 C28 0.950 1_555 1_555
H34 C29 0.962 1_555 1_555
H35 C30 0.947 1_555 1_555
C31 N4 1.429 1_555 1_555
C32 C31 1.394 1_555 1_555
C33 C32 1.394 1_555 1_555
C34 C33 1.391 1_555 1_555
C35 C34 1.394 1_555 1_555
C36 C31 1.399 1_555 1_555
H36 C32 0.942 1_555 1_555
H37 C33 0.957 1_555 1_555
H38 C34 0.948 1_555 1_555
H39 C35 0.949 1_555 1_555
H40 C36 0.946 1_555 1_555
C5 C6 1.422 1_555 1_555
C6 C7 1.552 1_555 1_555
C17 C18 1.443 1_555 1_555
C18 C19 1.479 1_555 1_555
C29 C30 1.386 1_555 1_555
C35 C36 1.396 1_555 1_555
#END

data_CSD_CIF_PALGIS
_audit_creation_date 1993-05-12
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD PALGIS
_chemical_formula_sum 'C10 H15 Cl2 Sb1'
_chemical_formula_moiety
;
C10 H15 Cl2 Sb1
;
_journal_coden_Cambridge 579
_journal_volume 11
_journal_year 1992
_journal_page_first 2837
_journal_name_full 'Organometallics '
loop_
_publ_author_name
"R.A.Bartlett"
"A.Cowley"
"P.Jutzi"
"M.M.Olmstead"
"H.-G.Stammler"
_chemical_name_systematic
;
Dichloro-(η³-pentamethyl-cyclopentadienyl)-antimony
;
_cell_volume   1235.038
_exptl_crystal_colour 'yellow-gold'
_exptl_crystal_density_diffrn 1.76
_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 0.058
_refine_ls_wR_factor_gt 0.058
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 21/a'
_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,-z
3 -x,-y,-z
4 -1/2+x,-1/2-y,z
_cell_length_a 10.479(2)
_cell_length_b 8.384(2)
_cell_length_c 14.101(3)
_cell_angle_alpha 90
_cell_angle_beta 94.50(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
Sb 1.55
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Sb1 Sb 0.2393(1) 0.1223(1) 0.7627(1)
Cl1 Cl 0.2001(3) -0.1060(3) 0.6582(2)
Cl2 Cl 0.2353(3) -0.0519(3) 0.8995(2)
C1 C 0.4471(10) 0.2616(12) 0.8323(8)
C2 C 0.4538(9) 0.1362(11) 0.7602(7)
C3 C 0.429(1) 0.2214(12) 0.6674(7)
C4 C 0.3990(12) 0.3817(13) 0.6877(9)
C5 C 0.4075(11) 0.4041(12) 0.7867(8)
C6 C 0.4826(11) 0.2347(14) 0.9365(8)
C7 C 0.5257(11) -0.0177(13) 0.7700(9)
C8 C 0.4421(15) 0.1480(15) 0.5729(9)
C9 C 0.3574(12) 0.5056(15) 0.6155(8)
C10 C 0.3834(11) 0.5563(13) 0.8381(8)
H1 H 0.44790 0.31610 0.97490
H2 H 0.57210 0.22170 0.95490
H3 H 0.43880 0.13590 0.94550
H4 H 0.49350 -0.04900 0.82910
H5 H 0.61600 0.00230 0.77970
H6 H 0.51060 -0.10150 0.72410
H7 H 0.40160 0.19430 0.51590
H8 H 0.40920 0.04240 0.58100
H9 H 0.53280 0.14280 0.56800
H10 H 0.27090 0.54320 0.61560
H11 H 0.37240 0.46710 0.55330
H12 H 0.41550 0.59140 0.63240
H13 H 0.35150 0.54510 0.89970
H14 H 0.33140 0.63150 0.80110
H15 H 0.47020 0.59380 0.84500
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Sb1 Cl1 2.431 1_555 1_555
Cl2 Sb1 2.423 1_555 1_555
C1 Sb1 2.595 1_555 1_555
C2 Sb1 2.254 1_555 1_555
C3 Sb1 2.620 1_555 1_555
C4 C3 1.415 1_555 1_555
C5 C1 1.404 1_555 1_555
C6 C1 1.504 1_555 1_555
C7 C2 1.495 1_555 1_555
C8 C3 1.484 1_555 1_555
C9 C4 1.495 1_555 1_555
C10 C5 1.499 1_555 1_555
H1 C6 0.960 1_555 1_555
H2 C6 0.959 1_555 1_555
H3 C6 0.960 1_555 1_555
H4 C7 0.960 1_555 1_555
H5 C7 0.960 1_555 1_555
H6 C7 0.960 1_555 1_555
H7 C8 0.961 1_555 1_555
H8 C8 0.960 1_555 1_555
H9 C8 0.959 1_555 1_555
H10 C9 0.960 1_555 1_555
H11 C9 0.959 1_555 1_555
H12 C9 0.960 1_555 1_555
H13 C10 0.959 1_555 1_555
H14 C10 0.960 1_555 1_555
H15 C10 0.960 1_555 1_555
C1 C2 1.468 1_555 1_555
C2 C3 1.496 1_555 1_555
C4 C5 1.404 1_555 1_555
#END

data_CSD_CIF_PONHOP
_audit_creation_date 1995-11-06
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD PONHOP
_chemical_formula_sum 'C12 H18 B1 Cl5'
_chemical_formula_moiety
;
C12 H18 Cl1 1+,B1 Cl4 1-
;
_journal_coden_Cambridge 4
_journal_volume 116
_journal_year 1994
_journal_page_first 9001
_journal_name_full 'J.Am.Chem.Soc. '
loop_
_publ_author_name
"T.Laube"
"C.Lohse"
_chemical_name_systematic
;
6-endo-Chloro-1,2,3,4,5,6-exo-hexamethylbicyclo(2.1.1)hex-2-en-5-ylium 
tetrachloroborate
;
_cell_volume    847.453
_exptl_crystal_colour 'colorless'
_exptl_crystal_density_diffrn 1.373
_diffrn_ambient_temperature 108.15
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.0437
_refine_ls_wR_factor_gt 0.0437
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 21/m'
_symmetry_Int_Tables_number 11
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,1/2+y,-z
3 -x,-y,-z
4 x,-1/2-y,z
_cell_length_a 7.806
_cell_length_b 10.28
_cell_length_c 10.97
_cell_angle_alpha 90
_cell_angle_beta 105.7
_cell_angle_gamma 90
_cell_formula_units_Z 2
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.66
H 0.23
B 0.83
Cl 0.99
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
B1 B 0.2007(2) 0.25000 0.2819(1)
Cl1 Cl 0.33689(5) 0.25000 0.16860(3)
Cl2 Cl -0.03801(4) 0.25000 0.19538(3)
Cl3 Cl 0.25115(3) 0.10221(2) 0.38294(2)
Cl4 Cl 0.61524(4) 0.25000 0.93638(3)
C1 C 0.3123(1) 0.14588(8) 0.76563(8)
C2 C 0.1988(1) 0.18162(8) 0.84897(7)
C3 C 0.1722(5) 0.25000 0.6998(1)
C4 C 0.4571(2) 0.25000 0.7824(1)
C5 C 0.3268(1) 0.00880(9) 0.7241(1)
C6 C 0.0742(1) 0.09360(9) 0.88922(9)
C7 C 0.0009(2) 0.25000 0.5993(1)
C8 C 0.5552(2) 0.25000 0.6814(1)
H1 H 0.215(2) -0.037(2) 0.704(2)
H2 H 0.379(2) 0.003(2) 0.657(2)
H3 H 0.402(2) -0.043(2) 0.796(2)
H4 H 0.000(2) 0.052(2) 0.821(2)
H5 H 0.000(2) 0.145(2) 0.927(2)
H6 H 0.133(2) 0.030(2) 0.939(2)
H7 H -0.072(2) 0.176(2) 0.605(2)
H8 H 0.013(3) 0.25000 0.524(3)
H9 H 0.478(3) 0.25000 0.599(2)
H10 H 0.632(2) 0.175(2) 0.686(2)
Cl3C Cl 0.25115(3) 0.39779(2) 0.38294(2)
C1C C 0.3123(1) 0.35412(8) 0.76563(8)
C2C C 0.1988(1) 0.31838(8) 0.84897(7)
H7C H -0.072(2) 0.324(2) 0.605(2)
H10C H 0.632(2) 0.325(2) 0.686(2)
C5C C 0.3268(1) 0.49120(9) 0.7241(1)
C6C C 0.0742(1) 0.40640(9) 0.88922(9)
H1C H 0.215(2) 0.537(2) 0.704(2)
H2C H 0.379(2) 0.497(2) 0.657(2)
H3C H 0.402(2) 0.543(2) 0.796(2)
H4C H 0.000(2) 0.448(2) 0.821(2)
H5C H 0.000(2) 0.355(2) 0.927(2)
H6C H 0.133(2) 0.470(2) 0.939(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
B1 Cl1 1.841 1_555 1_555
Cl2 B1 1.848 1_555 1_555
Cl3 B1 1.859 1_555 1_555
Cl4 C4 1.802 1_555 1_555
C1 C2 1.481 1_555 1_555
C2 C6 1.481 1_555 1_555
C3 C1 1.561 1_555 1_555
C4 C1 1.531 1_555 1_555
C5 C1 1.495 1_555 1_555
C6 H4 0.919 1_555 1_555
C7 C3 1.485 1_555 1_555
C8 C4 1.508 1_555 1_555
H1 C5 0.963 1_555 1_555
H2 C5 0.935 1_555 1_555
H3 C5 1.000 1_555 1_555
H5 C6 0.957 1_555 1_555
H6 C6 0.895 1_555 1_555
H7 C7 0.962 1_555 1_555
H8 C7 0.856 1_555 1_555
H9 C8 0.941 1_555 1_555
H10 C8 0.970 1_555 1_555
Cl3C B1 1.859 1_555 1_555
C1C C3 1.561 1_555 1_555
C2C C2 1.406 1_555 1_555
H7C C7 0.962 1_555 1_555
H10C C8 0.970 1_555 1_555
C5C C1C 1.495 1_555 1_555
C6C C2C 1.481 1_555 1_555
H1C C5C 0.963 1_555 1_555
H2C C5C 0.935 1_555 1_555
H3C C5C 1.000 1_555 1_555
H4C C6C 0.919 1_555 1_555
H5C C6C 0.957 1_555 1_555
H6C C6C 0.895 1_555 1_555
C4 C1C 1.531 1_555 1_555
C1C C2C 1.481 1_555 1_555
#END

data_CSD_CIF_QUKCEE
_audit_creation_date 2001-11-07
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD QUKCEE
_database_code_depnum_ccdc_archive 'CCDC 143890'
_chemical_formula_sum 'C24 H50 Li2 O2 Si4'
_chemical_formula_moiety
;
2(C4 H10 Li1 O1 1+),C16 H30 Si4 2-
;
_journal_coden_Cambridge 7
_journal_volume 73
_journal_year 2000
_journal_page_first 1461
_journal_name_full 'Bull.Chem.Soc.Jpn. '
loop_
_publ_author_name
"T.Matsuo"
"H.Watanabe"
"A.Sekiguchi"
_chemical_name_systematic
;
bis((Diethyl ether-O)-lithium) 
(2,3-bis(dimethylsilyl)-1,1,4,4,-tetramethyl-1,4-disila-1,4-dihydronaphthalena
te)
;
_cell_volume   1565.536
_exptl_crystal_colour 'red'
_exptl_crystal_density_diffrn 1.054
_exptl_crystal_description 'plate'
_exptl_crystal_preparation 'heptane'
_diffrn_ambient_temperature 120
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.0827
_refine_ls_wR_factor_gt 0.0827
_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 8.984(7)
_cell_length_b 10.443(10)
_cell_length_c 18.738(16)
_cell_angle_alpha 91.79(4)
_cell_angle_beta 98.23(5)
_cell_angle_gamma 115.23(6)
_cell_formula_units_Z 2
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
Li 0.87
O 0.68
Si 1.20
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si1 Si 0.2410(3) 0.4103(2) 0.27355(11)
Si2 Si 0.1158(3) 0.0730(2) 0.20327(11)
Si3 Si -0.0047(3) 0.2868(2) 0.38341(10)
H1 H -0.01670 0.16870 0.42530
Si4 Si -0.2482(3) 0.0090(2) 0.24139(11)
H2 H -0.29640 0.11940 0.21360
O1 O 0.1784(8) -0.0131(6) 0.4211(3)
O2 O -0.1648(8) 0.3380(6) 0.1220(3)
C1 C 0.3399(12) 0.4549(10) 0.0628(4)
H3 H 0.38500 0.53420 0.03460
C2 C 0.3195(12) 0.4775(9) 0.1323(4)
H4 H 0.34860 0.57060 0.15220
C3 C 0.2551(11) 0.3682(8) 0.1769(4)
C4 C 0.2102(12) 0.2265(8) 0.1467(4)
C5 C 0.2289(12) 0.2033(8) 0.0759(4)
H5 H 0.20380 0.11050 0.05710
C6 C 0.2947(13) 0.3171(9) 0.0336(4)
H6 H 0.30260 0.29600 -0.01610
C7 C 0.0652(11) 0.2599(7) 0.2997(4)
C8 C -0.0209(11) 0.1085(7) 0.2538(4)
C9 C 0.4607(13) 0.4676(9) 0.3270(4)
H7 H 0.47120 0.38650 0.32840
H8 H 0.45070 0.50520 0.37560
H9 H 0.51910 0.53920 0.30310
C10 C 0.2122(14) 0.5808(8) 0.2748(5)
H10 H 0.18130 0.60690 0.32320
H11 H 0.09010 0.56690 0.24250
H12 H 0.28110 0.65520 0.26010
C11 C 0.2996(13) 0.0671(9) 0.2612(4)
H13 H 0.35160 0.15070 0.29530
H14 H 0.37460 0.06320 0.23080
H15 H 0.26590 -0.01600 0.28690
C12 C 0.0269(14) -0.0965(9) 0.1427(5)
H16 H 0.11730 -0.10300 0.11920
H17 H -0.05590 -0.09650 0.10690
H18 H -0.00870 -0.17650 0.17010
C13 C -0.2086(12) 0.2977(8) 0.3807(4)
H19 H -0.30100 0.21940 0.34880
H20 H -0.21270 0.38570 0.36310
H21 H -0.24490 0.29330 0.42850
C14 C 0.1489(13) 0.4451(9) 0.4484(4)
H22 H 0.24210 0.44640 0.45260
H23 H 0.10170 0.43860 0.49520
H24 H 0.13390 0.53100 0.42990
C15 C -0.3522(13) -0.0741(8) 0.3196(4)
H25 H -0.30020 -0.00660 0.36200
H26 H -0.32840 -0.15840 0.32900
H27 H -0.46230 -0.09820 0.30760
C16 C -0.3527(13) -0.1355(9) 0.1644(5)
H28 H -0.46180 -0.17970 0.16450
H29 H -0.30020 -0.20560 0.16910
H30 H -0.32690 -0.09410 0.11970
C17 C -0.0412(15) -0.2363(9) 0.3669(5)
H31 H -0.05710 -0.33670 0.35840
H32 H -0.03340 -0.19730 0.32130
H33 H -0.10310 -0.22040 0.39390
C18 C 0.1303(14) -0.1634(9) 0.4099(5)
H34 H 0.21610 -0.17930 0.38290
H35 H 0.14650 -0.20240 0.45550
C19 C 0.3423(14) 0.0583(10) 0.4651(5)
H36 H 0.34950 0.01160 0.50820
H37 H 0.42400 0.05360 0.43760
C20 C 0.3809(16) 0.2098(10) 0.4819(5)
H38 H 0.48280 0.26230 0.51080
H39 H 0.29270 0.21080 0.50830
H40 H 0.36720 0.25280 0.43770
C21 C -0.291(2) 0.1809(14) 0.0137(7)
H41 H -0.28680 0.15410 -0.03410
H42 H -0.39060 0.20660 0.01050
H43 H -0.31560 0.10230 0.04230
C22 C -0.1419(17) 0.3019(12) 0.0503(5)
H44 H -0.13540 0.38250 0.02300
H45 H -0.06040 0.27830 0.05480
C23 C -0.247(2) 0.4248(15) 0.1228(6)
H46 H -0.20130 0.51340 0.10560
H47 H -0.36870 0.37880 0.09100
C24 C -0.2722(18) 0.4534(13) 0.1951(5)
H48 H -0.34840 0.51360 0.19560
H49 H -0.18470 0.49860 0.22640
H50 H -0.35210 0.36400 0.21180
Li1 Li 0.094(2) 0.0898(14) 0.3544(7)
Li2 Li -0.092(2) 0.2613(14) 0.2026(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
Si1 C3 1.885 1_555 1_555
Si2 C4 1.902 1_555 1_555
Si3 H1 1.456 1_555 1_555
Si4 H2 1.479 1_555 1_555
O1 C18 1.439 1_555 1_555
O2 C22 1.450 1_555 1_555
C1 H3 0.965 1_555 1_555
C2 C1 1.368 1_555 1_555
H4 C2 0.941 1_555 1_555
C3 C2 1.404 1_555 1_555
C4 C3 1.430 1_555 1_555
C5 C4 1.388 1_555 1_555
H5 C5 0.940 1_555 1_555
C6 C1 1.387 1_555 1_555
H6 C6 0.970 1_555 1_555
C7 Si1 1.832 1_555 1_555
C8 Si2 1.800 1_555 1_555
C9 Si1 1.910 1_555 1_555
H7 C9 0.892 1_555 1_555
H8 C9 1.011 1_555 1_555
H9 C9 0.888 1_555 1_555
C10 Si1 1.905 1_555 1_555
H10 C10 1.046 1_555 1_555
H11 C10 1.122 1_555 1_555
H12 C10 0.846 1_555 1_555
C11 Si2 1.867 1_555 1_555
H13 C11 0.960 1_555 1_555
H14 C11 0.955 1_555 1_555
H15 C11 0.959 1_555 1_555
C12 Si2 1.863 1_555 1_555
H16 C12 1.003 1_555 1_555
H17 C12 0.928 1_555 1_555
H18 C12 0.954 1_555 1_555
C13 Si3 1.877 1_555 1_555
H19 C13 0.982 1_555 1_555
H20 C13 0.999 1_555 1_555
H21 C13 0.992 1_555 1_555
C14 Si3 1.889 1_555 1_555
H22 C14 0.824 1_555 1_555
H23 C14 1.019 1_555 1_555
H24 C14 1.026 1_555 1_555
C15 Si4 1.885 1_555 1_555
H25 C15 0.961 1_555 1_555
H26 C15 1.006 1_555 1_555
H27 C15 0.902 1_555 1_555
C16 Si4 1.873 1_555 1_555
H28 C16 0.888 1_555 1_555
H29 C16 1.026 1_555 1_555
H30 C16 0.967 1_555 1_555
C17 H31 1.000 1_555 1_555
H32 C17 0.957 1_555 1_555
H33 C17 0.864 1_555 1_555
C18 C17 1.486 1_555 1_555
H34 C18 1.046 1_555 1_555
H35 C18 0.977 1_555 1_555
C19 O1 1.443 1_555 1_555
H36 C19 0.965 1_555 1_555
H37 C19 0.972 1_555 1_555
C20 C19 1.481 1_555 1_555
H38 C20 0.918 1_555 1_555
H39 C20 0.996 1_555 1_555
H40 C20 0.972 1_555 1_555
C21 H41 0.941 1_555 1_555
H42 C21 1.033 1_555 1_555
H43 C21 0.957 1_555 1_555
C22 C21 1.450 1_555 1_555
H44 C22 0.983 1_555 1_555
H45 C22 0.861 1_555 1_555
C23 O2 1.393 1_555 1_555
H46 C23 0.928 1_555 1_555
H47 C23 1.063 1_555 1_555
C24 C23 1.448 1_555 1_555
H48 C24 1.110 1_555 1_555
H49 C24 0.848 1_555 1_555
H50 C24 0.998 1_555 1_555
Li1 O1 1.949 1_555 1_555
Li2 O2 1.895 1_555 1_555
Si3 C7 1.827 1_555 1_555
Si4 C8 1.829 1_555 1_555
C5 C6 1.409 1_555 1_555
C7 C8 1.587 1_555 1_555
#END

data_CSD_CIF_RESWAP
_audit_creation_date 2013-05-19
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD RESWAP
_database_code_depnum_ccdc_archive 'CCDC 912123'
_chemical_formula_sum 'C20 H31 Al1'
_chemical_formula_moiety
;
C20 H31 Al1
;
_journal_coden_Cambridge 182
_journal_volume 49
_journal_year 2013
_journal_page_first 2858
_journal_name_full 'Chem.Commun. '
loop_
_publ_author_name
"C.Ganesamoorthy"
"S.Loerke"
"C.Gemel"
"P.Jerabek"
"M.Winter"
"G.Frenking"
"R.A.Fischer"
_chemical_name_systematic
;
(η³-pentamethylcyclopentadienyl)-(η²-pentamethylcyclopentadienyl)-hydrid
o-aluminium
;
_cell_volume   3756.314
_exptl_crystal_colour 'colorless'
_exptl_crystal_density_diffrn 1.055
_exptl_special_details
;
air- and moisture-sensitive

;
_exptl_crystal_description 'prism'
_diffrn_ambient_temperature 100
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.0637
_refine_ls_wR_factor_gt 0.0637
_symmetry_cell_setting orthorhombic
_symmetry_space_group_name_H-M 'P b c a'
_symmetry_Int_Tables_number 61
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2-x,-y,1/2+z
3 -x,1/2+y,1/2-z
4 1/2+x,1/2-y,-z
5 -x,-y,-z
6 -1/2+x,y,-1/2-z
7 x,-1/2-y,-1/2+z
8 -1/2-x,-1/2+y,z
_cell_length_a 12.8080(3)
_cell_length_b 15.2538(3)
_cell_length_c 19.2266(4)
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 8
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
Al 1.21
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Al1 Al 0.31402(4) 0.33360(3) 0.61518(2)
C1 C 0.45375(13) 0.27564(11) 0.66218(9)
C2 C 0.51002(13) 0.35367(12) 0.64852(9)
C3 C 0.47251(14) 0.42007(11) 0.69245(9)
C4 C 0.39128(14) 0.38569(12) 0.73311(8)
C5 C 0.37713(13) 0.29586(12) 0.71564(8)
C6 C 0.48954(15) 0.18482(12) 0.64197(10)
H1 H 0.43460 0.14230 0.65300
H2 H 0.55310 0.17000 0.66780
H3 H 0.50410 0.18320 0.59190
C7 C 0.58972(16) 0.36501(15) 0.59218(12)
H4 H 0.60210 0.30860 0.56930
H5 H 0.65510 0.38650 0.61240
H6 H 0.56400 0.40740 0.55790
C8 C 0.50608(17) 0.51438(12) 0.68872(13)
H7 H 0.58250 0.51750 0.68780
H8 H 0.47980 0.54590 0.72950
H9 H 0.47780 0.54120 0.64640
C9 C 0.32443(19) 0.43648(16) 0.78337(11)
H10 H 0.34990 0.42710 0.83090
H11 H 0.25200 0.41640 0.77990
H12 H 0.32790 0.49910 0.77210
C10 C 0.31877(16) 0.22901(14) 0.75835(10)
H13 H 0.25770 0.25670 0.77980
H14 H 0.36480 0.20600 0.79480
H15 H 0.29590 0.18090 0.72820
C11 C 0.22643(13) 0.22869(11) 0.56852(9)
C12 C 0.14832(13) 0.28267(11) 0.60143(9)
C13 C 0.13509(13) 0.35830(11) 0.55989(9)
C14 C 0.20333(15) 0.35368(12) 0.50302(9)
C15 C 0.26171(14) 0.27555(12) 0.50828(9)
C16 C 0.34382(18) 0.24416(18) 0.45832(11)
H16 H 0.37750 0.29470 0.43630
H17 H 0.31130 0.20750 0.42250
H18 H 0.39620 0.20980 0.48360
C17 C 0.24153(16) 0.13241(12) 0.58128(11)
H19 H 0.30850 0.11380 0.56150
H20 H 0.18470 0.09960 0.55920
H21 H 0.24120 0.12100 0.63140
C18 C 0.08186(15) 0.25702(13) 0.66245(10)
H22 H 0.11730 0.21110 0.68920
H23 H 0.01450 0.23500 0.64580
H24 H 0.07040 0.30830 0.69220
C19 C 0.06474(16) 0.43333(12) 0.57890(13)
H25 H -0.00790 0.41310 0.57980
H26 H 0.07220 0.48020 0.54440
H27 H 0.08400 0.45560 0.62490
C20 C 0.22057(19) 0.42574(15) 0.45078(11)
H28 H 0.15500 0.45740 0.44320
H29 H 0.24440 0.40030 0.40670
H30 H 0.27360 0.46640 0.46840
H31 H 0.323(2) 0.4236(17) 0.6008(13)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Al1 C1 2.191 1_555 1_555
C1 C2 1.416 1_555 1_555
C2 C3 1.404 1_555 1_555
C3 C4 1.403 1_555 1_555
C4 C5 1.422 1_555 1_555
C5 Al1 2.172 1_555 1_555
C6 C1 1.510 1_555 1_555
H1 C6 0.980 1_555 1_555
H2 C6 0.980 1_555 1_555
H3 C6 0.981 1_555 1_555
C7 C2 1.498 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 C3 1.503 1_555 1_555
H7 C8 0.980 1_555 1_555
H8 C8 0.979 1_555 1_555
H9 C8 0.980 1_555 1_555
C9 C4 1.506 1_555 1_555
H10 C9 0.981 1_555 1_555
H11 C9 0.979 1_555 1_555
H12 C9 0.980 1_555 1_555
C10 C5 1.508 1_555 1_555
H13 C10 0.980 1_555 1_555
H14 C10 0.981 1_555 1_555
H15 C10 0.980 1_555 1_555
C11 Al1 2.150 1_555 1_555
C12 Al1 2.275 1_555 1_555
C13 C12 1.413 1_555 1_555
C14 C13 1.402 1_555 1_555
C15 Al1 2.336 1_555 1_555
C16 C15 1.503 1_555 1_555
H16 C16 0.980 1_555 1_555
H17 C16 0.980 1_555 1_555
H18 C16 0.980 1_555 1_555
C17 C11 1.501 1_555 1_555
H19 C17 0.980 1_555 1_555
H20 C17 0.980 1_555 1_555
H21 C17 0.979 1_555 1_555
C18 C12 1.501 1_555 1_555
H22 C18 0.980 1_555 1_555
H23 C18 0.980 1_555 1_555
H24 C18 0.980 1_555 1_555
C19 C13 1.502 1_555 1_555
H25 C19 0.980 1_555 1_555
H26 C19 0.980 1_555 1_555
H27 C19 0.979 1_555 1_555
C20 C14 1.505 1_555 1_555
H28 C20 0.980 1_555 1_555
H29 C20 0.981 1_555 1_555
H30 C20 0.980 1_555 1_555
H31 Al1 1.405 1_555 1_555
C1 C5 1.454 1_555 1_555
C11 C12 1.442 1_555 1_555
C11 C15 1.434 1_555 1_555
C14 C15 1.411 1_555 1_555
#END

data_CSD_CIF_SEQWOA
_audit_creation_date 1999-02-09
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD SEQWOA
_chemical_formula_sum 'C36 H45 Fe2 Ga3 O6'
_chemical_formula_moiety
;
C36 H45 Fe2 Ga3 O6
;
_journal_coden_Cambridge 579
_journal_volume 17
_journal_year 1998
_journal_page_first 1305
_journal_name_full 'Organometallics '
loop_
_publ_author_name
"P.Jutzi"
"B.Neumann"
"G.Reumann"
"H.-G.Stammler"
_chemical_name_systematic
;
Hexacarbonyl-bis(η⁵-pentamethyl-cyclopentadienyl)-(η³-pentamethyl-cyclop
entadienyl)-tri-gallium-di-iron
;
_chemical_melting_point 543.15
_cell_volume   1837.923
_exptl_crystal_colour 'red'
_exptl_crystal_density_diffrn 1.617
_exptl_special_details
;
Melts with decomposition.
monoclinic polymorph
air-sensitive

;
_exptl_crystal_description 'irregular'
_exptl_crystal_preparation 'benzene'
_diffrn_ambient_temperature 173
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.054
_refine_ls_wR_factor_gt 0.054
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 21/m'
_symmetry_Int_Tables_number 11
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,1/2+y,-z
3 -x,-y,-z
4 x,-1/2-y,z
_cell_length_a 8.57(2)
_cell_length_b 19.03(2)
_cell_length_c 11.81(2)
_cell_angle_alpha 90
_cell_angle_beta 107.40(14)
_cell_angle_gamma 90
_cell_formula_units_Z 2
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.72
H 0.23
Fe 1.33
Ga 1.40
O 0.68
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Ga1 Ga 0.2783(1) 0.3343(1) 0.7635(1)
Ga2 Ga 0.2750(1) 0.25000 0.5085(1)
Fe1 Fe 0.0989(1) 0.25000 0.6280(1)
Fe2 Fe 0.4545(1) 0.25000 0.7120(1)
O1 O -0.0984(6) 0.25000 0.7921(4)
O2 O -0.0647(6) 0.3705(3) 0.4873(3)
O3 O 0.6792(6) 0.25000 0.9529(4)
O4 O 0.6134(4) 0.3664(2) 0.6258(3)
C1 C 0.3957(5) 0.3968(2) 0.9545(4)
C2 C 0.2221(5) 0.3951(2) 0.9135(4)
C3 C 0.1721(5) 0.4335(2) 0.8036(4)
C4 C 0.3180(5) 0.4557(2) 0.7766(4)
C5 C 0.4541(5) 0.4333(2) 0.8721(4)
C6 C 0.4961(8) 0.3665(3) 1.0715(4)
C7 C 0.1096(8) 0.3713(3) 0.9829(5)
C8 C 0.0005(6) 0.4550(3) 0.7399(5)
C9 C 0.3216(7) 0.4971(3) 0.6688(5)
C10 C 0.6314(6) 0.4453(3) 0.8843(6)
C11 C 0.3574(7) 0.25000 0.3592(5)
C12 C 0.2528(5) 0.3112(2) 0.3283(3)
C13 C 0.0922(5) 0.2870(2) 0.2763(3)
C14 C 0.5381(9) 0.25000 0.3772(7)
C15 C 0.3077(7) 0.3867(3) 0.3405(5)
C16 C -0.0580(6) 0.3315(3) 0.2283(5)
C17 C -0.0139(8) 0.25000 0.7316(6)
C18 C 0.0043(6) 0.3237(3) 0.5415(4)
C19 C 0.5826(7) 0.25000 0.8616(5)
C20 C 0.5449(5) 0.3214(2) 0.6575(4)
H1 H 0.458(12) 0.3278(55) 1.0999(84)
H2 H 0.5062(75) 0.3993(37) 1.1280(58)
H3 H 0.5964(86) 0.3507(38) 1.0704(59)
H4 H 0.0915(63) 0.4098(30) 1.0353(48)
H5 H 0.1443(93) 0.3279(44) 1.0212(69)
H6 H -0.0024(82) 0.3588(35) 0.9394(56)
H7 H -0.0039(71) 0.4766(33) 0.6659(57)
H8 H -0.0406(63) 0.490(3) 0.7848(47)
H9 H -0.0712(52) 0.4182(24) 0.7301(37)
H10 H 0.3189(75) 0.5447(37) 0.6815(56)
H11 H 0.2348(72) 0.4888(32) 0.6014(54)
H12 H 0.4279(80) 0.4884(35) 0.6438(57)
H13 H 0.6489(94) 0.4679(43) 0.8251(71)
H14 H 0.6893(74) 0.4022(36) 0.8925(54)
H15 H 0.6868(76) 0.4703(35) 0.9557(58)
H16 H 0.5612(84) 0.25000 0.3101(67)
H17 H 0.5880(61) 0.2839(27) 0.4169(46)
H18 H 0.3121(82) 0.4063(40) 0.2685(65)
H19 H 0.4141(68) 0.3938(29) 0.3861(48)
H20 H 0.2373(81) 0.4149(37) 0.3709(60)
H21 H -0.1407(65) 0.3223(28) 0.2616(46)
H22 H -0.1012(79) 0.3261(36) 0.1346(62)
H23 H -0.0352(76) 0.3743(36) 0.2576(56)
Ga1C Ga 0.2783(1) 0.1657(1) 0.7635(1)
C20C C 0.5449(5) 0.1786(2) 0.6575(4)
O4C O 0.6134(4) 0.1336(2) 0.6258(3)
C18C C 0.0043(6) 0.1763(3) 0.5415(4)
O2C O -0.0647(6) 0.1295(3) 0.4873(3)
C12C C 0.2528(5) 0.1888(2) 0.3283(3)
H17C H 0.5880(61) 0.2161(27) 0.4169(46)
C13C C 0.0922(5) 0.2130(2) 0.2763(3)
C16C C -0.0580(6) 0.1685(3) 0.2283(5)
H21C H -0.1407(65) 0.1777(28) 0.2616(46)
H22C H -0.1012(79) 0.1739(36) 0.1346(62)
H23C H -0.0352(76) 0.1257(36) 0.2576(56)
C15C C 0.3077(7) 0.1133(3) 0.3405(5)
H18C H 0.3121(82) 0.0937(40) 0.2685(65)
H19C H 0.4141(68) 0.1062(29) 0.3861(48)
H20C H 0.2373(81) 0.0851(37) 0.3709(60)
C1C C 0.3957(5) 0.1032(2) 0.9545(4)
C2C C 0.2221(5) 0.1049(2) 0.9135(4)
C3C C 0.1721(5) 0.0665(2) 0.8036(4)
C7C C 0.1096(8) 0.1287(3) 0.9829(5)
H4C H 0.0915(63) 0.0902(30) 1.0353(48)
H5C H 0.1443(93) 0.1721(44) 1.0212(69)
H6C H -0.0024(82) 0.1412(35) 0.9394(56)
C4C C 0.3180(5) 0.0443(2) 0.7766(4)
C5C C 0.4541(5) 0.0667(2) 0.8721(4)
C6C C 0.4961(8) 0.1335(3) 1.0715(4)
H1C H 0.458(12) 0.1722(55) 1.0999(84)
H2C H 0.5062(75) 0.1007(37) 1.1280(58)
H3C H 0.5964(86) 0.1493(38) 1.0704(59)
C9C C 0.3216(7) 0.0029(3) 0.6688(5)
H10C H 0.3189(75) -0.0447(37) 0.6815(56)
H11C H 0.2348(72) 0.0112(32) 0.6014(54)
H12C H 0.4279(80) 0.0116(35) 0.6438(57)
C10C C 0.6314(6) 0.0547(3) 0.8843(6)
H13C H 0.6489(94) 0.0321(43) 0.8251(71)
H14C H 0.6893(74) 0.0978(36) 0.8925(54)
H15C H 0.6868(76) 0.0297(35) 0.9557(58)
C8C C 0.0005(6) 0.0450(3) 0.7399(5)
H7C H -0.0039(71) 0.0234(33) 0.6659(57)
H8C H -0.0406(63) 0.010(3) 0.7848(47)
H9C H -0.0712(52) 0.0818(24) 0.7301(37)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Ga1 Fe1 2.455 1_555 1_555
Ga2 Fe1 2.354 1_555 1_555
Fe1 Fe2 2.909 1_555 1_555
Fe2 Ga1 2.403 1_555 1_555
O1 C17 1.159 1_555 1_555
O2 C18 1.152 1_555 1_555
O3 C19 1.146 1_555 1_555
O4 C20 1.162 1_555 1_555
C1 Ga1 2.481 1_555 1_555
C2 Ga1 2.285 1_555 1_555
C3 Ga1 2.208 1_555 1_555
C4 Ga1 2.334 1_555 1_555
C5 Ga1 2.512 1_555 1_555
C6 C1 1.507 1_555 1_555
C7 C2 1.510 1_555 1_555
C8 C3 1.495 1_555 1_555
C9 C4 1.505 1_555 1_555
C10 C5 1.500 1_555 1_555
C11 Ga2 2.086 1_555 1_555
C12 Ga2 2.383 1_555 1_555
C13 C12 1.406 1_555 1_555
C14 C11 1.499 1_555 1_555
C15 C12 1.505 1_555 1_555
C16 C13 1.503 1_555 1_555
C17 Fe1 1.772 1_555 1_555
C18 Fe1 1.781 1_555 1_555
C19 Fe2 1.780 1_555 1_555
C20 Fe2 1.777 1_555 1_555
H1 C6 0.909 1_555 1_555
H2 C6 0.899 1_555 1_555
H3 C6 0.914 1_555 1_555
H4 C7 1.001 1_555 1_555
H5 C7 0.946 1_555 1_555
H6 C7 0.973 1_555 1_555
H7 C8 0.956 1_555 1_555
H8 C8 0.980 1_555 1_555
H9 C8 0.916 1_555 1_555
H10 C9 0.920 1_555 1_555
H11 C9 0.926 1_555 1_555
H12 C9 1.051 1_555 1_555
H13 C10 0.871 1_555 1_555
H14 C10 0.948 1_555 1_555
H15 C10 0.961 1_555 1_555
H16 C14 0.872 1_555 1_555
H17 C14 0.836 1_555 1_555
H18 C15 0.940 1_555 1_555
H19 C15 0.920 1_555 1_555
H20 C15 0.954 1_555 1_555
H21 C16 0.924 1_555 1_555
H22 C16 1.062 1_555 1_555
H23 C16 0.884 1_555 1_555
Ga1C Fe1 2.455 1_555 1_555
C20C Fe2 1.777 1_555 1_555
O4C C20C 1.162 1_555 1_555
C18C Fe1 1.781 1_555 1_555
O2C C18C 1.152 1_555 1_555
C12C Ga2 2.383 1_555 1_555
H17C C14 0.836 1_555 1_555
C13C C13 1.408 1_555 1_555
C16C C13C 1.503 1_555 1_555
H21C C16C 0.924 1_555 1_555
H22C C16C 1.062 1_555 1_555
H23C C16C 0.884 1_555 1_555
C15C C12C 1.505 1_555 1_555
H18C C15C 0.940 1_555 1_555
H19C C15C 0.920 1_555 1_555
H20C C15C 0.954 1_555 1_555
C1C Ga1C 2.481 1_555 1_555
C2C Ga1C 2.285 1_555 1_555
C3C Ga1C 2.208 1_555 1_555
C7C C2C 1.510 1_555 1_555
H4C C7C 1.001 1_555 1_555
H5C C7C 0.946 1_555 1_555
H6C C7C 0.973 1_555 1_555
C4C Ga1C 2.334 1_555 1_555
C5C Ga1C 2.512 1_555 1_555
C6C C1C 1.507 1_555 1_555
H1C C6C 0.909 1_555 1_555
H2C C6C 0.899 1_555 1_555
H3C C6C 0.914 1_555 1_555
C9C C4C 1.505 1_555 1_555
H10C C9C 0.920 1_555 1_555
H11C C9C 0.926 1_555 1_555
H12C C9C 1.051 1_555 1_555
C10C C5C 1.500 1_555 1_555
H13C C10C 0.871 1_555 1_555
H14C C10C 0.948 1_555 1_555
H15C C10C 0.961 1_555 1_555
C8C C3C 1.495 1_555 1_555
H7C C8C 0.956 1_555 1_555
H8C C8C 0.980 1_555 1_555
H9C C8C 0.916 1_555 1_555
Ga2 Fe2 2.435 1_555 1_555
Fe2 Ga1C 2.403 1_555 1_555
C1 C2 1.421 1_555 1_555
C1 C5 1.404 1_555 1_555
C2 C3 1.439 1_555 1_555
C3 C4 1.443 1_555 1_555
C4 C5 1.424 1_555 1_555
C11 C12 1.448 1_555 1_555
C11 C12C 1.448 1_555 1_555
C12C C13C 1.406 1_555 1_555
C1C C2C 1.421 1_555 1_555
C1C C5C 1.404 1_555 1_555
C2C C3C 1.439 1_555 1_555
C3C C4C 1.443 1_555 1_555
C4C C5C 1.424 1_555 1_555
#END

data_CSD_CIF_SEQWOA01
_audit_creation_date 2002-08-21
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD SEQWOA01
_database_code_depnum_ccdc_archive 'CCDC 167060'
_chemical_formula_sum 'C36 H45 Fe2 Ga3 O6'
_chemical_formula_moiety
;
C36 H45 Fe2 Ga3 O6
;
_journal_coden_Cambridge 36
_journal_volume 646
_journal_year 2002
_journal_page_first 247
_journal_name_full 'J.Organomet.Chem. '
loop_
_publ_author_name
"E.Leiner"
"M.Scheer"
_chemical_name_systematic
;
Hexacarbonyl-bis(η⁵-pentamethyl-cyclopentadienyl)-(η³-pentamethyl-cyclop
entadienyl)-tri-gallium-di-iron
;
_cell_volume   1876.589
_exptl_crystal_colour 'orange'
_exptl_crystal_density_diffrn 1.583
_exptl_special_details
;
triclinic polymorph

;
_exptl_crystal_description 'block'
_diffrn_ambient_temperature 200
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.0373
_refine_ls_wR_factor_gt 0.0373
_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 11.639(2)
_cell_length_b 11.862(2)
_cell_length_c 16.116(3)
_cell_angle_alpha 73.50(3)
_cell_angle_beta 82.53(3)
_cell_angle_gamma 61.60(3)
_cell_formula_units_Z 2
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.87
H 0.23
Fe 1.34
Ga 1.33
O 0.68
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Ga1 Ga 0.85025(7) 0.95457(7) 0.23650(5)
Ga2 Ga 0.74995(7) 0.73907(7) 0.23299(5)
Ga3 Ga 1.06201(7) 0.62548(7) 0.25429(5)
Fe1 Fe 0.91052(8) 0.79917(9) 0.14797(6)
Fe2 Fe 0.87181(8) 0.75198(9) 0.33465(6)
C1 C 0.9391(6) 0.6775(7) 0.0933(5)
O1 O 0.9552(5) 0.6103(5) 0.0487(3)
C2 C 0.7778(7) 0.9278(7) 0.0816(4)
O2 O 0.6961(5) 1.0085(5) 0.0318(3)
C3 C 1.0369(7) 0.8432(7) 0.1062(5)
O3 O 1.1164(5) 0.8734(5) 0.0726(3)
C4 C 0.7239(7) 0.8448(7) 0.3831(5)
O4 O 0.6334(5) 0.8967(6) 0.4237(4)
C5 C 0.8941(6) 0.5924(7) 0.3937(5)
O5 O 0.9048(5) 0.4939(5) 0.4404(3)
C6 C 0.9851(6) 0.7652(6) 0.3929(4)
O6 O 1.0515(5) 0.7728(5) 0.4358(3)
C7 C 0.7351(6) 1.1697(6) 0.2045(4)
C8 C 0.8745(6) 1.1323(6) 0.2072(4)
C9 C 0.9067(7) 1.0991(6) 0.2958(4)
C10 C 0.7940(7) 1.1159(7) 0.3448(4)
C11 C 0.6882(7) 1.1596(6) 0.2905(5)
C12 C 0.6497(7) 1.2408(7) 0.1234(5)
H1 H 0.70450 1.22340 0.07240
H2 H 0.60430 1.33640 0.11850
H3 H 0.58540 1.20840 0.12720
C13 C 0.9554(7) 1.1568(7) 0.1312(5)
H4 H 0.94200 1.24810 0.11840
H5 H 0.92960 1.14310 0.08080
H6 H 1.04790 1.09520 0.14440
C14 C 1.0413(7) 1.0603(8) 0.3269(5)
H7 H 1.06270 0.99020 0.38100
H8 H 1.04200 1.13770 0.33690
H9 H 1.10620 1.02780 0.28290
C15 C 0.7890(9) 1.0871(8) 0.4439(5)
H10 H 0.81860 1.14060 0.46280
H11 H 0.84600 0.99290 0.46900
H12 H 0.69910 1.10930 0.46320
C16 C 0.5493(7) 1.1951(8) 0.3149(6)
H13 H 0.51850 1.14950 0.28840
H14 H 0.49540 1.29110 0.29440
H15 H 0.54270 1.16820 0.37800
C17 C 0.5192(6) 0.8069(7) 0.2315(5)
C18 C 0.6048(6) 0.7271(7) 0.1760(4)
C19 C 0.6738(6) 0.5930(7) 0.2295(5)
C20 C 0.6270(7) 0.5913(8) 0.3139(5)
C21 C 0.5326(7) 0.7213(8) 0.3151(5)
C22 C 0.4231(8) 0.9502(7) 0.2021(7)
H16 H 0.34120 0.95800 0.18510
H17 H 0.45870 0.99370 0.15250
H18 H 0.40640 0.99260 0.24950
C23 C 0.5972(7) 0.7671(8) 0.0780(5)
H19 H 0.52670 0.75660 0.05930
H20 H 0.68040 0.71050 0.05460
H21 H 0.57970 0.85980 0.05670
C24 C 0.7611(8) 0.4727(7) 0.1957(6)
H22 H 0.79680 0.50010 0.13960
H23 H 0.71030 0.42960 0.18890
H24 H 0.83290 0.41030 0.23670
C25 C 0.6656(9) 0.4682(9) 0.3884(5)
H25 H 0.64330 0.49390 0.44330
H26 H 0.75990 0.41080 0.38670
H27 H 0.61860 0.42030 0.38350
C26 C 0.4569(9) 0.7615(11) 0.3957(6)
H28 H 0.51860 0.73450 0.44200
H29 H 0.40120 0.71780 0.41480
H30 H 0.40250 0.85780 0.38190
C27 C 1.3000(6) 0.5439(7) 0.2077(5)
C28 C 1.2621(6) 0.5040(7) 0.2927(4)
C29 C 1.2057(6) 0.4169(7) 0.2919(4)
C30 C 1.2110(6) 0.4095(6) 0.2043(4)
C31 C 1.2688(6) 0.4847(7) 0.1543(4)
C32 C 1.3688(8) 0.6286(9) 0.1786(7)
H31 H 1.36240 0.66240 0.11540
H32 H 1.46100 0.57540 0.19590
H33 H 1.32780 0.70320 0.20540
C33 C 1.3057(8) 0.5139(9) 0.3741(5)
H34 H 1.39350 0.44140 0.39060
H35 H 1.24480 0.50770 0.42120
H36 H 1.30680 0.59900 0.36310
C34 C 1.1843(8) 0.3230(8) 0.3697(5)
H37 H 1.16980 0.35740 0.42080
H38 H 1.26150 0.23590 0.37920
H39 H 1.10780 0.31450 0.35980
C35 C 1.1653(8) 0.3263(7) 0.1744(6)
H40 H 1.09560 0.31750 0.21240
H41 H 1.23880 0.23830 0.17670
H42 H 1.13220 0.36970 0.11490
C36 C 1.2877(7) 0.5093(8) 0.0578(5)
H43 H 1.38030 0.48290 0.04450
H44 H 1.23560 0.60370 0.03040
H45 H 1.25980 0.45730 0.03560
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Ga1 Fe1 2.435 1_555 1_555
Ga2 Fe1 2.434 1_555 1_555
Ga3 Fe1 2.369 1_555 1_555
Fe1 Fe2 2.915 1_555 1_555
Fe2 Ga1 2.390 1_555 1_555
C1 Fe1 1.777 1_555 1_555
O1 C1 1.156 1_555 1_555
C2 Fe1 1.766 1_555 1_555
O2 C2 1.167 1_555 1_555
C3 Fe1 1.779 1_555 1_555
O3 C3 1.163 1_555 1_555
C4 Fe2 1.767 1_555 1_555
O4 C4 1.162 1_555 1_555
C5 Fe2 1.769 1_555 1_555
O5 C5 1.155 1_555 1_555
C6 Fe2 1.802 1_555 1_555
O6 C6 1.151 1_555 1_555
C7 Ga1 2.180 1_555 1_555
C8 Ga1 2.171 1_555 1_555
C9 Ga1 2.540 1_555 1_555
C10 Ga1 2.747 1_555 1_555
C11 Ga1 2.577 1_555 1_555
C12 C7 1.524 1_555 1_555
H1 C12 0.980 1_555 1_555
H2 C12 0.981 1_555 1_555
H3 C12 0.980 1_555 1_555
C13 C8 1.493 1_555 1_555
H4 C13 0.980 1_555 1_555
H5 C13 0.980 1_555 1_555
H6 C13 0.980 1_555 1_555
C14 C9 1.518 1_555 1_555
H7 C14 0.980 1_555 1_555
H8 C14 0.980 1_555 1_555
H9 C14 0.980 1_555 1_555
C15 C10 1.535 1_555 1_555
H10 C15 0.979 1_555 1_555
H11 C15 0.980 1_555 1_555
H12 C15 0.980 1_555 1_555
C16 C11 1.492 1_555 1_555
H13 C16 0.979 1_555 1_555
H14 C16 0.980 1_555 1_555
H15 C16 0.980 1_555 1_555
C17 Ga2 2.411 1_555 1_555
C18 Ga2 2.103 1_555 1_555
C19 Ga2 2.307 1_555 1_555
C20 C19 1.396 1_555 1_555
C21 C17 1.413 1_555 1_555
C22 C17 1.496 1_555 1_555
H16 C22 0.981 1_555 1_555
H17 C22 0.980 1_555 1_555
H18 C22 0.980 1_555 1_555
C23 C18 1.516 1_555 1_555
H19 C23 0.981 1_555 1_555
H20 C23 0.980 1_555 1_555
H21 C23 0.979 1_555 1_555
C24 C19 1.511 1_555 1_555
H22 C24 0.980 1_555 1_555
H23 C24 0.979 1_555 1_555
H24 C24 0.980 1_555 1_555
C25 C20 1.515 1_555 1_555
H25 C25 0.980 1_555 1_555
H26 C25 0.980 1_555 1_555
H27 C25 0.980 1_555 1_555
C26 C21 1.532 1_555 1_555
H28 C26 0.980 1_555 1_555
H29 C26 0.980 1_555 1_555
H30 C26 0.980 1_555 1_555
C27 Ga3 2.549 1_555 1_555
C28 Ga3 2.135 1_555 1_555
C29 Ga3 2.182 1_555 1_555
C30 Ga3 2.608 1_555 1_555
C31 Ga3 2.806 1_555 1_555
C32 C27 1.507 1_555 1_555
H31 C32 0.981 1_555 1_555
H32 C32 0.980 1_555 1_555
H33 C32 0.979 1_555 1_555
C33 C28 1.520 1_555 1_555
H34 C33 0.979 1_555 1_555
H35 C33 0.981 1_555 1_555
H36 C33 0.980 1_555 1_555
C34 C29 1.505 1_555 1_555
H37 C34 0.981 1_555 1_555
H38 C34 0.980 1_555 1_555
H39 C34 0.980 1_555 1_555
C35 C30 1.525 1_555 1_555
H40 C35 0.979 1_555 1_555
H41 C35 0.980 1_555 1_555
H42 C35 0.980 1_555 1_555
C36 C31 1.505 1_555 1_555
H43 C36 0.981 1_555 1_555
H44 C36 0.980 1_555 1_555
H45 C36 0.980 1_555 1_555
Ga2 Fe2 2.382 1_555 1_555
Ga3 Fe2 2.455 1_555 1_555
C7 C8 1.468 1_555 1_555
C7 C11 1.416 1_555 1_555
C8 C9 1.419 1_555 1_555
C9 C10 1.398 1_555 1_555
C10 C11 1.402 1_555 1_555
C17 C18 1.429 1_555 1_555
C18 C19 1.451 1_555 1_555
C20 C21 1.409 1_555 1_555
C27 C28 1.403 1_555 1_555
C27 C31 1.426 1_555 1_555
C28 C29 1.467 1_555 1_555
C29 C30 1.431 1_555 1_555
C30 C31 1.385 1_555 1_555
#END

data_CSD_CIF_TAYMIP
_audit_creation_date 1997-02-10
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD TAYMIP
_database_code_depnum_ccdc_fiz 'CSD 404418'
_chemical_formula_sum 'C23 H35 Cl2 Sb1'
_chemical_formula_moiety
;
C17 H29 Cl2 Sb1,C6 H6
;
_journal_coden_Cambridge 29
_journal_volume 622
_journal_year 1996
_journal_page_first 923
_journal_name_full 'Z.Anorg.Allg.Chem. '
loop_
_publ_author_name
"Y.Ehleiter"
"G.Wolmershauser"
"H.Sitzmann"
"R.Boese"
_chemical_name_systematic
;
(η³-Tetraisopropyl-cyclopentadienyl)-dichloro-stibane benzene solvate
;
_cell_volume   2472.022
_exptl_crystal_colour 'lemon-yellow'
_exptl_crystal_density_diffrn 1.355
_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 0.0558
_refine_ls_wR_factor_gt 0.0558
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 21/n'
_symmetry_Int_Tables_number 14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2-x,1/2+y,1/2-z
3 -x,-y,-z
4 -1/2+x,-1/2-y,-1/2+z
_cell_length_a 10.628(6)
_cell_length_b 8.700(2)
_cell_length_c 27.186(3)
_cell_angle_alpha 90
_cell_angle_beta 100.45(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
Sb 1.56
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Sb1 Sb 0.08693(3) 0.09957(4) 0.078783(12)
Cl1 Cl -0.0839(2) 0.1912(2) 0.01201(6)
Cl2 Cl -0.0722(2) 0.0129(2) 0.12617(8)
C1 C 0.1563(4) 0.3432(5) 0.1055(2)
C2 C 0.2514(4) 0.3240(5) 0.0741(2)
C3 C 0.3481(4) 0.2235(6) 0.0983(2)
C4 C 0.3163(4) 0.1810(5) 0.14564(15)
C5 C 0.2028(4) 0.2533(5) 0.15032(15)
H1 H 0.1626(4) 0.2455(5) 0.17787(15)
C6 C 0.0605(5) 0.4739(6) 0.1033(2)
H2 H 0.0231(5) 0.4918(6) 0.0681(2)
C7 C -0.0475(5) 0.4415(6) 0.1312(2)
H3 H -0.1052(21) 0.5274(20) 0.1276(12)
H4 H -0.0131(6) 0.4257(44) 0.1660(3)
H5 H -0.0927(24) 0.3510(26) 0.1177(10)
C8 C 0.1313(6) 0.6182(6) 0.1235(2)
H6 H 0.0727(10) 0.7031(11) 0.1203(14)
H7 H 0.1980(25) 0.6394(26) 0.1049(10)
H8 H 0.1682(32) 0.6036(17) 0.1581(5)
C9 C 0.2424(5) 0.4060(7) 0.0235(2)
H9 H 0.1601(5) 0.4601(7) 0.0174(2)
C10 C 0.2397(7) 0.2955(9) -0.0207(2)
H10 H 0.3238(13) 0.2541(47) -0.0200(11)
H11 H 0.2128(49) 0.3501(17) -0.0515(2)
H12 H 0.1810(38) 0.2132(34) -0.0183(11)
C11 C 0.3459(6) 0.5299(9) 0.0264(3)
H13 H 0.3377(31) 0.6014(34) 0.0525(13)
H14 H 0.3361(30) 0.5833(40) -0.0050(7)
H15 H 0.4289(6) 0.4826(10) 0.0334(19)
C12 C 0.4607(5) 0.1653(7) 0.0769(2)
H16 H 0.4575(5) 0.2191(7) 0.0450(2)
C13 C 0.4468(7) -0.0058(8) 0.0641(2)
H17 H 0.5222(21) -0.0412(15) 0.0528(17)
H18 H 0.3736(28) -0.021(1) 0.0382(13)
H19 H 0.4359(47) -0.0624(10) 0.0933(5)
C14 C 0.5898(5) 0.2056(10) 0.1088(3)
H20 H 0.6572(5) 0.1748(55) 0.0917(9)
H21 H 0.5991(22) 0.1527(47) 0.1402(8)
H22 H 0.5944(20) 0.3144(12) 0.1146(16)
C15 C 0.3896(5) 0.0753(6) 0.1855(2)
H23 H 0.4545(5) 0.0201(6) 0.1711(2)
C16 C 0.3038(6) -0.0423(7) 0.2044(3)
H24 H 0.2394(28) 0.0099(7) 0.2187(16)
H25 H 0.3543(10) -0.1057(35) 0.2294(13)
H26 H 0.2636(34) -0.1054(35) 0.1771(4)
C17 C 0.4580(7) 0.1717(7) 0.2300(2)
H27 H 0.5110(35) 0.1060(12) 0.2535(9)
H28 H 0.3955(7) 0.2210(43) 0.2461(11)
H29 H 0.5102(35) 0.2484(36) 0.2181(3)
C18 C 0.5192(5) 0.5884(6) 0.1823(3)
H30 H 0.4574(5) 0.5169(6) 0.1689(3)
C19 C 0.5416(7) 0.6186(8) 0.2334(3)
H31 H 0.4947(10) 0.5674(12) 0.2541(5)
C20 C 0.6339(9) 0.7254(10) 0.2535(2)
H32 H 0.6489(13) 0.7457(14) 0.2876(2)
C21 C 0.7040(5) 0.8020(6) 0.2226(4)
H33 H 0.7658(7) 0.8735(9) 0.2360(6)
C22 C 0.6816(6) 0.7718(8) 0.1715(4)
H34 H 0.7285(9) 0.8231(11) 0.1508(5)
C23 C 0.5892(8) 0.6650(9) 0.1514(2)
H35 H 0.5743(12) 0.6448(13) 0.1172(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
Sb1 Cl1 2.456 1_555 1_555
Cl2 Sb1 2.425 1_555 1_555
C1 Sb1 2.317 1_555 1_555
C2 Sb1 2.639 1_555 1_555
C3 C2 1.417 1_555 1_555
C4 C3 1.437 1_555 1_555
C5 Sb1 2.494 1_555 1_555
H1 C5 0.930 1_555 1_555
C6 C1 1.520 1_555 1_555
H2 C6 0.980 1_555 1_555
C7 C6 1.513 1_555 1_555
H3 C7 0.960 1_555 1_555
H4 C7 0.960 1_555 1_555
H5 C7 0.960 1_555 1_555
C8 C6 1.515 1_555 1_555
H6 C8 0.960 1_555 1_555
H7 C8 0.960 1_555 1_555
H8 C8 0.960 1_555 1_555
C9 C2 1.537 1_555 1_555
H9 C9 0.981 1_555 1_555
C10 C9 1.535 1_555 1_555
H10 C10 0.961 1_555 1_555
H11 C10 0.960 1_555 1_555
H12 C10 0.960 1_555 1_555
C11 C9 1.532 1_555 1_555
H13 C11 0.959 1_555 1_555
H14 C11 0.961 1_555 1_555
H15 C11 0.961 1_555 1_555
C12 C3 1.510 1_555 1_555
H16 C12 0.981 1_555 1_555
C13 C12 1.530 1_555 1_555
H17 C13 0.960 1_555 1_555
H18 C13 0.959 1_555 1_555
H19 C13 0.959 1_555 1_555
C14 C12 1.525 1_555 1_555
H20 C14 0.960 1_555 1_555
H21 C14 0.959 1_555 1_555
H22 C14 0.959 1_555 1_555
C15 C4 1.523 1_555 1_555
H23 C15 0.979 1_555 1_555
C16 C15 1.521 1_555 1_555
H24 C16 0.960 1_555 1_555
H25 C16 0.960 1_555 1_555
H26 C16 0.959 1_555 1_555
C17 C15 1.542 1_555 1_555
H27 C17 0.960 1_555 1_555
H28 C17 0.960 1_555 1_555
H29 C17 0.961 1_555 1_555
C18 H30 0.930 1_555 1_555
C19 C18 1.391 1_555 1_555
H31 C19 0.930 1_555 1_555
C20 C19 1.389 1_555 1_555
H32 C20 0.929 1_555 1_555
C21 C20 1.390 1_555 1_555
H33 C21 0.930 1_555 1_555
C22 C21 1.391 1_555 1_555
H34 C22 0.931 1_555 1_555
C23 C18 1.389 1_555 1_555
H35 C23 0.931 1_555 1_555
C1 C2 1.446 1_555 1_555
C1 C5 1.457 1_555 1_555
C4 C5 1.387 1_555 1_555
C22 C23 1.390 1_555 1_555
#END

data_CSD_CIF_TUXSAG
_audit_creation_date 2003-08-14
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD TUXSAG
_chemical_formula_sum 'C78 H78 Cl2 N2 O8 P2 Pd2 S4'
_chemical_formula_moiety
;
C39 H39 N1 P1 Pd1 S2 1+,C39 H39 N1 P1 Pd1 S2 1+,2(Cl1 O4 1-)
;
_journal_coden_Cambridge 579
_journal_volume 21
_journal_year 2002
_journal_page_first 5301
_journal_name_full 'Organometallics '
loop_
_publ_author_name
"Ying Qin"
"S.Selvaratnam"
"J.J.Vittal"
"Pak-Hing Leung"
_chemical_name_systematic
;
(SC,RP)(SC,SP)-((S)-1-(1-(Dimethylamino)ethyl)-2-naphthyl-C,N)-((1α,4
α,7R/S)-2,3-dimethyl-5-thia-6,6,7-triphenyl-7-thio-7-phosphabicyclo(2.2.1)hep
t-2-ene-S,S')-palladium(ii) diperchlorate
;
_cell_volume   7361.813
_exptl_crystal_colour 'yellow'
_exptl_crystal_density_diffrn 1.484
_exptl_crystal_description 'prisms'
_exptl_crystal_preparation 'dichloromethane/diethyl ether'
_diffrn_ambient_temperature 223
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.0897
_refine_ls_wR_factor_gt 0.0897
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 21'
_symmetry_Int_Tables_number 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,1/2+y,-z
_cell_length_a 24.111(3)
_cell_length_b 13.4528(18)
_cell_length_c 24.153(5)
_cell_angle_alpha 90
_cell_angle_beta 110.000(8)
_cell_angle_gamma 90
_cell_formula_units_Z 4
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
Cl 0.99
N 0.68
O 0.68
P 1.05
Pd 1.50
S 1.02
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Pd1 Pd 0.7049(1) 0.8765(1) 0.8197(1)
P1 P 0.6095(2) 0.9686(2) 0.6938(1)
S1 S 0.6847(2) 1.0187(2) 0.7511(1)
S2 S 0.6237(1) 0.7959(2) 0.7605(1)
N1 N 0.7804(4) 0.9401(7) 0.8796(4)
C1 C 0.7270(6) 0.7615(10) 0.8762(5)
C2 C 0.7104(6) 0.6623(9) 0.8652(5)
C3 C 0.7354(5) 0.5846(9) 0.9017(5)
C4 C 0.7798(5) 0.6103(9) 0.9567(5)
C5 C 0.8105(6) 0.5297(11) 0.9942(6)
C6 C 0.8522(6) 0.5499(11) 1.0476(6)
C7 C 0.8655(7) 0.6503(13) 1.0644(7)
C8 C 0.8389(6) 0.7278(11) 1.0271(6)
C9 C 0.7958(5) 0.7078(10) 0.9731(5)
C10 C 0.7704(6) 0.7870(9) 0.9294(5)
C11 C 0.7853(5) 0.8941(10) 0.9399(5)
C12 C 0.7431(9) 0.9497(13) 0.9671(7)
C13 C 0.7861(6) 1.0437(10) 0.8840(6)
C14 C 0.8331(5) 0.8978(11) 0.8647(6)
C15 C 0.5678(5) 1.0676(10) 0.6477(6)
C16 C 0.5579(9) 1.1561(12) 0.6723(8)
C17 C 0.5219(8) 1.2263(14) 0.6393(9)
C18 C 0.4999(6) 1.2110(15) 0.5761(8)
C19 C 0.5145(8) 1.1338(13) 0.5533(8)
C20 C 0.5462(7) 1.0580(12) 0.5876(7)
C21 C 0.5679(5) 0.8942(11) 0.7301(5)
C22 C 0.5196(5) 0.8542(9) 0.6781(5)
C23 C 0.5361(6) 0.8405(9) 0.6300(5)
C24 C 0.6038(5) 0.8568(9) 0.6479(5)
C25 C 0.6387(5) 0.7708(9) 0.6898(5)
C26 C 0.4576(6) 0.8464(15) 0.6809(7)
C27 C 0.5000(6) 0.7998(12) 0.5718(6)
C28 C 0.7047(5) 0.7747(10) 0.6996(5)
C29 C 0.7407(6) 0.7053(11) 0.7381(6)
C30 C 0.8010(6) 0.7029(12) 0.7495(7)
C31 C 0.8259(6) 0.7691(12) 0.7196(6)
C32 C 0.7899(6) 0.8377(11) 0.6826(6)
C33 C 0.7312(6) 0.8419(10) 0.6716(6)
C34 C 0.6112(6) 0.6732(9) 0.6642(5)
C35 C 0.6253(6) 0.636(1) 0.6162(6)
C36 C 0.5972(7) 0.5484(11) 0.5871(6)
C37 C 0.5580(8) 0.4969(12) 0.6070(8)
C38 C 0.5449(7) 0.5347(11) 0.6512(7)
C39 C 0.5697(5) 0.6203(9) 0.6820(6)
Pd2 Pd 0.1783(1) 0.8860(1) 0.8053(1)
P2 P 0.3049(2) 0.9689(3) 0.9022(2)
S3 S 0.2412(1) 0.7917(2) 0.8806(1)
S4 S 0.2479(2) 1.0249(2) 0.8278(2)
N2 N 0.1116(5) 0.9681(9) 0.7437(5)
C40 C 0.1173(5) 0.7785(9) 0.7801(6)
C41 C 0.1203(7) 0.6826(1) 0.8069(7)
C42 C 0.0795(7) 0.6116(12) 0.7787(7)
C43 C 0.0316(6) 0.6318(11) 0.7278(6)
C44 C -0.0098(7) 0.5561(13) 0.6987(6)
C45 C -0.0555(7) 0.5775(15) 0.6498(7)
C46 C -0.0648(6) 0.6769(13) 0.6268(6)
C47 C -0.0257(6) 0.7480(12) 0.6556(6)
C48 C 0.0258(6) 0.7292(11) 0.7046(5)
C49 C 0.0693(5) 0.7997(10) 0.7307(5)
C50 C 0.0720(6) 0.9001(11) 0.7002(5)
C51 C 0.0973(9) 0.8769(15) 0.6504(7)
C52 C 0.1311(8) 1.0560(11) 0.7166(7)
C53 C 0.0764(7) 1.0061(13) 0.7795(7)
C54 C 0.3475(6) 1.0663(11) 0.9482(6)
C55 C 0.3193(8) 1.1441(13) 0.9621(9)
C56 C 0.3520(9) 1.2189(13) 0.9974(7)
C57 C 0.4087(9) 1.2253(12) 1.0104(7)
C58 C 0.4407(8) 1.1509(12) 0.9943(7)
C59 C 0.4074(6) 1.0708(10) 0.9606(7)
C60 C 0.2704(5) 0.8852(10) 0.9399(5)
C61 C 0.3237(6) 0.8408(11) 0.9860(5)
C62 C 0.3683(5) 0.8378(10) 0.9723(5)
C63 C 0.3541(5) 0.8632(11) 0.9047(5)
C64 C 0.3149(5) 0.7773(10) 0.8675(6)
C65 C 0.3206(6) 0.8147(13) 1.0455(6)
C66 C 0.4298(6) 0.8007(12) 1.0051(6)
C67 C 0.3017(5) 0.7880(9) 0.7999(5)
C68 C 0.2601(7) 0.7275(10) 0.7621(6)
C69 C 0.2471(7) 0.7309(11) 0.7025(6)
C70 C 0.2733(7) 0.7983(13) 0.6776(6)
C71 C 0.3185(8) 0.8596(15) 0.7155(7)
C72 C 0.3285(7) 0.8510(11) 0.7766(6)
C73 C 0.3391(6) 0.6803(11) 0.8904(5)
C74 C 0.3898(6) 0.6463(11) 0.8753(6)
C75 C 0.4213(7) 0.5647(13) 0.9007(7)
C76 C 0.4054(8) 0.5080(12) 0.9428(7)
C77 C 0.3567(8) 0.5377(12) 0.9561(7)
C78 C 0.3264(6) 0.6227(12) 0.9303(6)
Pd3 Pd 0.8047(1) 0.2729(1) 0.6737(1)
P3 P 0.8960(2) 0.1833(3) 0.8014(1)
S5 S 0.8807(1) 0.3601(2) 0.7385(1)
S6 S 0.8230(2) 0.1329(2) 0.7422(1)
N3 N 0.7484(5) 0.1965(8) 0.5993(5)
C79 C 0.7790(5) 0.3891(11) 0.6179(5)
C80 C 0.8005(6) 0.4848(10) 0.6301(6)
C81 C 0.7723(6) 0.564(1) 0.5918(6)
C82 C 0.7244(6) 0.5478(10) 0.5414(6)
C83 C 0.6926(6) 0.6236(10) 0.5046(5)
C84 C 0.6473(7) 0.6067(13) 0.4566(9)
C85 C 0.6272(7) 0.5056(13) 0.4364(6)
C86 C 0.6541(7) 0.4309(11) 0.4722(6)
C87 C 0.7036(5) 0.4448(9) 0.5280(6)
C88 C 0.7305(5) 0.368(1) 0.5682(5)
C89 C 0.7002(5) 0.2678(10) 0.5643(6)
C90 C 0.6515(6) 0.2765(15) 0.5901(7)
C91 C 0.7859(7) 0.1694(12) 0.5650(8)
C92 C 0.7232(7) 0.1009(11) 0.6151(7)
C93 C 0.9391(6) 0.0853(10) 0.8472(7)
C94 C 0.9518(9) 0.0005(16) 0.8188(10)
C95 C 0.9811(9) -0.0816(15) 0.8564(14)
C96 C 1.0010(9) -0.0718(18) 0.9133(14)
C97 C 0.9897(9) 0.0121(19) 0.9438(10)
C98 C 0.9543(8) 0.0907(14) 0.9086(8)
C99 C 0.9392(5) 0.264(1) 0.7695(6)
C100 C 0.9858(5) 0.3014(10) 0.8221(6)
C101 C 0.9650(5) 0.3170(9) 0.8664(5)
C102 C 0.9017(5) 0.2928(10) 0.8510(5)
C103 C 0.8643(5) 0.3796(11) 0.8097(5)
C104 C 1.0432(6) 0.3240(11) 0.8175(6)
C105 C 0.9996(5) 0.3478(11) 0.9257(6)
C106 C 0.7972(5) 0.3735(9) 0.7962(5)
C107 C 0.7619(6) 0.4404(11) 0.7560(6)
C108 C 0.7015(6) 0.4400(11) 0.7434(7)
C109 C 0.6769(6) 0.3753(13) 0.7710(6)
C110 C 0.7111(7) 0.3069(12) 0.8099(8)
C111 C 0.7728(6) 0.3123(12) 0.8249(6)
C112 C 0.8910(5) 0.4811(10) 0.8372(5)
C113 C 0.8761(6) 0.5128(11) 0.8846(5)
C114 C 0.9008(7) 0.5964(11) 0.9136(7)
C115 C 0.9442(6) 0.6505(11) 0.8992(7)
C116 C 0.9580(7) 0.6157(12) 0.8500(7)
C117 C 0.9290(7) 0.5330(11) 0.8211(6)
Pd4 Pd 0.6781(1) 0.8012(1) 0.2914(1)
P4 P 0.7987(2) 0.7032(2) 0.3908(1)
S7 S 0.7384(1) 0.8839(3) 0.3717(1)
S8 S 0.7420(2) 0.6537(2) 0.3159(2)
N4 N 0.6175(5) 0.7398(8) 0.2153(5)
C118 C 0.6200(5) 0.9141(10) 0.2697(5)
C119 C 0.6326(6) 1.0171(11) 0.2891(6)
C120 C 0.5922(6) 1.087(1) 0.2625(6)
C121 C 0.5367(6) 1.0648(11) 0.2202(6)
C122 C 0.4937(6) 1.1390(12) 0.1918(5)
C123 C 0.4444(7) 1.1200(14) 0.1527(6)
C124 C 0.4283(6) 1.0160(14) 0.1361(6)
C125 C 0.4646(6) 0.9407(13) 0.1595(7)
C126 C 0.5219(5) 0.9651(11) 0.2035(6)
C127 C 0.5679(5) 0.8875(11) 0.2268(5)
C128 C 0.5596(5) 0.7854(10) 0.2081(6)
C129 C 0.5315(7) 0.7254(13) 0.2483(8)
C130 C 0.6369(6) 0.7781(1) 0.1648(6)
C131 C 0.6174(6) 0.6306(12) 0.2129(8)
C132 C 0.8384(7) 0.6036(10) 0.4347(5)
C133 C 0.8072(8) 0.5287(12) 0.4484(7)
C134 C 0.8322(10) 0.4493(17) 0.4831(10)
C135 C 0.8973(10) 0.4452(17) 0.5044(8)
C136 C 0.9297(8) 0.5186(14) 0.4916(7)
C137 C 0.8973(8) 0.6000(11) 0.4552(7)
C138 C 0.7652(6) 0.7923(11) 0.4291(5)
C139 C 0.8165(6) 0.8249(10) 0.4807(6)
C140 C 0.8659(6) 0.8315(9) 0.4607(5)
C141 C 0.8486(6) 0.8109(10) 0.3956(5)
C142 C 0.8125(5) 0.8943(9) 0.3617(5)
C143 C 0.8132(6) 0.8519(12) 0.5374(5)
C144 C 0.9254(6) 0.8670(14) 0.4965(6)
C145 C 0.8014(5) 0.8932(9) 0.2929(5)
C146 C 0.7650(6) 0.9604(10) 0.2557(6)
C147 C 0.7519(7) 0.962(1) 0.1965(6)
C148 C 0.7798(7) 0.8926(12) 0.1716(5)
C149 C 0.8157(7) 0.8219(12) 0.2070(6)
C150 C 0.8279(6) 0.8194(10) 0.2682(6)
C151 C 0.8426(5) 0.9927(9) 0.3864(6)
C152 C 0.8250(7) 1.0526(10) 0.4254(5)
C153 C 0.8594(7) 1.1335(11) 0.4538(6)
C154 C 0.9087(8) 1.1582(13) 0.4402(7)
C155 C 0.9244(7) 1.0999(12) 0.4002(7)
C156 C 0.8912(6) 1.0213(11) 0.3728(6)
Cl1 Cl 0.3681(2) 0.4213(3) 0.5257(2)
O1 O 0.3493(9) 0.3678(15) 0.4729(6)
O2 O 0.3215(7) 0.4857(12) 0.5258(8)
O3 O 0.4187(7) 0.4711(16) 0.5333(11)
O4 O 0.3740(8) 0.3534(11) 0.5723(6)
Cl2 Cl 0.1359(2) 0.7345(3) 0.9812(2)
O5 O 0.0817(6) 0.6984(16) 0.9726(10)
O6 O 0.1613(8) 0.7765(14) 1.0380(6)
O7 O 0.1762(7) 0.6615(11) 0.9766(8)
O8 O 0.1353(7) 0.8086(10) 0.9389(6)
Cl3 Cl 0.4798(2) 0.4519(3) 0.1288(2)
O9 O 0.4715(7) 0.5543(8) 0.1106(7)
O10 O 0.5101(6) 0.4068(11) 0.0958(6)
O11 O 0.5147(6) 0.4527(12) 0.1881(5)
O12 O 0.4253(5) 0.409(1) 0.1192(6)
Cl4 Cl 0.0181(2) 0.7295(5) 0.3718(2)
O13 O 0.0290(11) 0.6266(10) 0.3757(11)
O14 O 0.0691(8) 0.7810(17) 0.3754(10)
O15 O -0.0265(8) 0.7509(19) 0.3186(7)
O16 O -0.0006(10) 0.7568(19) 0.4186(8)
H1 H 0.67970 0.64760 0.82980
H2 H 0.72420 0.51840 0.89140
H3 H 0.80170 0.46350 0.98190
H4 H 0.87170 0.49800 1.07280
H5 H 0.89300 0.66460 1.10180
H6 H 0.85000 0.79370 1.03840
H7 H 0.82650 0.90060 0.96710
H8 H 0.70540 0.96210 0.93640
H9 H 0.76080 1.01240 0.98390
H10 H 0.73710 0.90870 0.99760
H11 H 0.82270 1.06070 0.91510
H12 H 0.75310 1.07150 0.89320
H13 H 0.78640 1.07070 0.84690
H14 H 0.83080 0.92010 0.82580
H15 H 0.83180 0.82570 0.86530
H16 H 0.86970 0.92080 0.89360
H17 H 0.57680 1.16720 0.71280
H18 H 0.51150 1.28270 0.65650
H19 H 0.47450 1.25840 0.55150
H20 H 0.50320 1.12900 0.51210
H21 H 0.55320 0.99940 0.56990
H22 H 0.55490 0.93010 0.75930
H23 H 0.61700 0.86820 0.61380
H24 H 0.42960 0.83540 0.64160
H25 H 0.44790 0.90760 0.69670
H26 H 0.45590 0.79120 0.70610
H27 H 0.45930 0.79380 0.56980
H28 H 0.51490 0.73480 0.56660
H29 H 0.50220 0.84400 0.54090
H30 H 0.72370 0.65920 0.75690
H31 H 0.82500 0.65740 0.77690
H32 H 0.86640 0.76630 0.72480
H33 H 0.80680 0.88410 0.66400
H34 H 0.70810 0.88950 0.64520
H35 H 0.65310 0.66890 0.60340
H36 H 0.60540 0.52500 0.55410
H37 H 0.54120 0.43670 0.58940
H38 H 0.51650 0.50110 0.66290
H39 H 0.55900 0.64240 0.71400
H40 H 0.14970 0.66850 0.84320
H41 H 0.08400 0.54690 0.79430
H42 H -0.00500 0.49110 0.71390
H43 H -0.08180 0.52670 0.63030
H44 H -0.09690 0.69230 0.59280
H45 H -0.03330 0.81380 0.64220
H46 H 0.03210 0.92940 0.68340
H47 H 0.08800 0.93110 0.62220
H48 H 0.07990 0.81590 0.63060
H49 H 0.13980 0.86910 0.66720
H50 H 0.15910 1.03430 0.69830
H51 H 0.14980 1.10460 0.74700
H52 H 0.09720 1.08580 0.68710
H53 H 0.03970 1.03440 0.75350
H54 H 0.09880 1.05680 0.80640
H55 H 0.06780 0.95180 0.80180
H56 H 0.27780 1.14710 0.94790
H57 H 0.33260 1.26670 1.01260
H58 H 0.42870 1.28110 1.03110
H59 H 0.48200 1.15370 1.00510
H60 H 0.42650 1.02070 0.94670
H61 H 0.24090 0.91570 0.95490
H62 H 0.38910 0.87980 0.89390
H63 H 0.35940 0.79470 1.07160
H64 H 0.29300 0.76040 1.04130
H65 H 0.30740 0.87210 1.06190
H66 H 0.45200 0.85200 1.03180
H67 H 0.44940 0.78450 0.97730
H68 H 0.42770 0.74180 1.02750
H69 H 0.23970 0.68210 0.77780
H70 H 0.21950 0.68590 0.67830
H71 H 0.26200 0.80420 0.63650
H72 H 0.34040 0.90350 0.70080
H73 H 0.35660 0.89370 0.80220
H74 H 0.40090 0.68210 0.84740
H75 H 0.45390 0.54530 0.89030
H76 H 0.42750 0.45200 0.96090
H77 H 0.34420 0.50040 0.98260
H78 H 0.29430 0.64190 0.94160
H79 H 0.83380 0.49750 0.66360
H80 H 0.78660 0.62910 0.60110
H81 H 0.70430 0.68980 0.51460
H82 H 0.62690 0.66110 0.43440
H83 H 0.59700 0.49400 0.40020
H84 H 0.64070 0.36590 0.46100
H85 H 0.68370 0.24610 0.52270
H86 H 0.66860 0.28730 0.63230
H87 H 0.62850 0.21560 0.58260
H88 H 0.62610 0.33200 0.57200
H89 H 0.76280 0.13280 0.53020
H90 H 0.81830 0.12830 0.58880
H91 H 0.80150 0.22920 0.55330
H92 H 0.69030 0.07860 0.58140
H93 H 0.70970 0.11330 0.64800
H94 H 0.75350 0.05010 0.62600
H95 H 0.94180 -0.00250 0.77760
H96 H 0.98580 -0.14250 0.83950
H97 H 1.02440 -0.12330 0.93580
H98 H 1.00470 0.01590 0.98510
H99 H 0.94180 0.14430 0.92630
H100 H 0.95360 0.23130 0.74020
H101 H 0.88980 0.27830 0.88550
H102 H 1.04190 0.38910 0.79980
H103 H 1.05290 0.27430 0.79310
H104 H 1.07310 0.32370 0.85650
H105 H 1.04080 0.33170 0.93360
H106 H 0.98560 0.31340 0.95380
H107 H 0.99550 0.41900 0.92960
H108 H 0.77900 0.48610 0.73710
H109 H 0.67760 0.48480 0.71570
H110 H 0.63600 0.37720 0.76340
H111 H 0.69380 0.25770 0.82630
H112 H 0.79720 0.27210 0.85540
H113 H 0.84890 0.47640 0.89670
H114 H 0.88870 0.61940 0.94440
H115 H 0.96290 0.70650 0.92100
H116 H 0.98620 0.64830 0.83760
H117 H 0.93680 0.51210 0.78740
H118 H 0.66790 1.03420 0.31920
H119 H 0.60140 1.15390 0.27270
H120 H 0.50260 1.20570 0.20290
H121 H 0.41840 1.17180 0.13450
H122 H 0.39110 1.00210 0.10800
H123 H 0.45390 0.87460 0.14830
H124 H 0.53360 0.78150 0.16640
H125 H 0.55420 0.73740 0.28940
H126 H 0.53200 0.65490 0.24000
H127 H 0.49110 0.74700 0.24010
H128 H 0.67730 0.75810 0.17160
H129 H 0.63410 0.85000 0.16300
H130 H 0.61140 0.75020 0.12780
H131 H 0.61860 0.60390 0.25070
H132 H 0.65160 0.60780 0.20410
H133 H 0.58170 0.60790 0.18240
H134 H 0.76580 0.53210 0.43300
H135 H 0.80930 0.40010 0.49280
H136 H 0.91680 0.39080 0.52730
H137 H 0.97110 0.51690 0.50570
H138 H 0.91850 0.65200 0.44570
H139 H 0.73320 0.76220 0.44060
H140 H 0.88270 0.79450 0.38320
H141 H 0.85210 0.87050 0.56390
H142 H 0.79880 0.79570 0.55380
H143 H 0.78640 0.90750 0.53280
H144 H 0.92190 0.92210 0.52100
H145 H 0.94630 0.88890 0.47070
H146 H 0.94720 0.81340 0.52140
H147 H 0.74760 1.00930 0.27230
H148 H 0.72500 1.00830 0.17280
H149 H 0.77390 0.89450 0.13110
H150 H 0.83280 0.77360 0.18980
H151 H 0.85270 0.77060 0.29200
H152 H 0.78990 1.03800 0.43240
H153 H 0.84900 1.17050 0.48180
H154 H 0.93150 1.21380 0.45780
H155 H 0.95880 1.11550 0.39210
H156 H 0.90150 0.98590 0.34420
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Pd1 S1 2.468 1_555 1_555
P1 S1 1.985 1_555 1_555
S2 Pd1 2.267 1_555 1_555
N1 Pd1 2.083 1_555 1_555
C1 Pd1 2.011 1_555 1_555
C2 C1 1.392 1_555 1_555
C3 C2 1.367 1_555 1_555
C4 C3 1.434 1_555 1_555
C5 C4 1.444 1_555 1_555
C6 C5 1.364 1_555 1_555
C7 C6 1.415 1_555 1_555
C8 C7 1.384 1_555 1_555
C9 C4 1.386 1_555 1_555
C10 C1 1.394 1_555 1_555
C11 N1 1.549 1_555 1_555
C12 C11 1.576 1_555 1_555
C13 N1 1.401 1_555 1_555
C14 N1 1.543 1_555 1_555
C15 P1 1.805 1_555 1_555
C16 C15 1.387 1_555 1_555
C17 C16 1.344 1_555 1_555
C18 C17 1.449 1_555 1_555
C19 C18 1.280 1_555 1_555
C20 C15 1.370 1_555 1_555
C21 P1 1.838 1_555 1_555
C22 C21 1.491 1_555 1_555
C23 C22 1.363 1_555 1_555
C24 P1 1.845 1_555 1_555
C25 S2 1.893 1_555 1_555
C26 C22 1.523 1_555 1_555
C27 C23 1.482 1_555 1_555
C28 C25 1.528 1_555 1_555
C29 C28 1.392 1_555 1_555
C30 C29 1.384 1_555 1_555
C31 C30 1.404 1_555 1_555
C32 C31 1.369 1_555 1_555
C33 C28 1.407 1_555 1_555
C34 C25 1.505 1_555 1_555
C35 C34 1.407 1_555 1_555
C36 C35 1.420 1_555 1_555
C37 C36 1.384 1_555 1_555
C38 C37 1.315 1_555 1_555
C39 C34 1.410 1_555 1_555
Pd2 S3 2.309 1_555 1_555
P2 S4 1.999 1_555 1_555
S3 C60 1.855 1_555 1_555
S4 Pd2 2.445 1_555 1_555
N2 Pd2 2.094 1_555 1_555
C40 Pd2 2.003 1_555 1_555
C41 C40 1.434 1_555 1_555
C42 C41 1.373 1_555 1_555
C43 C42 1.396 1_555 1_555
C44 C43 1.431 1_555 1_555
C45 C44 1.342 1_555 1_555
C46 C45 1.436 1_555 1_555
C47 C46 1.356 1_555 1_555
C48 C43 1.413 1_555 1_555
C49 C40 1.378 1_555 1_555
C50 N2 1.472 1_555 1_555
C51 C50 1.555 1_555 1_555
C52 N2 1.503 1_555 1_555
C53 N2 1.494 1_555 1_555
C54 P2 1.796 1_555 1_555
C55 C54 1.352 1_555 1_555
C56 C55 1.379 1_555 1_555
C57 C56 1.297 1_555 1_555
C58 C57 1.398 1_555 1_555
C59 C54 1.372 1_555 1_555
C60 P2 1.819 1_555 1_555
C61 C60 1.506 1_555 1_555
C62 C61 1.229 1_555 1_555
C63 P2 1.840 1_555 1_555
C64 S3 1.918 1_555 1_555
C65 C61 1.506 1_555 1_555
C66 C62 1.507 1_555 1_555
C67 C64 1.560 1_555 1_555
C68 C67 1.370 1_555 1_555
C69 C68 1.365 1_555 1_555
C70 C69 1.357 1_555 1_555
C71 C70 1.422 1_555 1_555
C72 C67 1.304 1_555 1_555
C73 C64 1.459 1_555 1_555
C74 C73 1.463 1_555 1_555
C75 C74 1.356 1_555 1_555
C76 C75 1.425 1_555 1_555
C77 C76 1.378 1_555 1_555
C78 C73 1.351 1_555 1_555
Pd3 S5 2.285 1_555 1_555
P3 S6 1.970 1_555 1_555
S5 C99 1.871 1_555 1_555
S6 Pd3 2.445 1_555 1_555
N3 Pd3 2.112 1_555 1_555
C79 Pd3 2.018 1_555 1_555
C80 C79 1.382 1_555 1_555
C81 C80 1.422 1_555 1_555
C82 C81 1.379 1_555 1_555
C83 C82 1.397 1_555 1_555
C84 C83 1.312 1_555 1_555
C85 C84 1.470 1_555 1_555
C86 C85 1.340 1_555 1_555
C87 C82 1.471 1_555 1_555
C88 C79 1.389 1_555 1_555
C89 N3 1.521 1_555 1_555
C90 C89 1.510 1_555 1_555
C91 N3 1.466 1_555 1_555
C92 N3 1.526 1_555 1_555
C93 P3 1.804 1_555 1_555
C94 C93 1.418 1_555 1_555
C95 C94 1.451 1_555 1_555
C96 C95 1.298 1_555 1_555
C97 C96 1.424 1_555 1_555
C98 C93 1.403 1_555 1_555
C99 P3 1.846 1_555 1_555
C100 C99 1.467 1_555 1_555
C101 C100 1.344 1_555 1_555
C102 P3 1.874 1_555 1_555
C103 S5 1.910 1_555 1_555
C104 C100 1.458 1_555 1_555
C105 C101 1.450 1_555 1_555
C106 C103 1.539 1_555 1_555
C107 C106 1.383 1_555 1_555
C108 C107 1.382 1_555 1_555
C109 C108 1.351 1_555 1_555
C110 C109 1.371 1_555 1_555
C111 C106 1.335 1_555 1_555
C112 C103 1.558 1_555 1_555
C113 C112 1.379 1_555 1_555
C114 C113 1.351 1_555 1_555
C115 C114 1.412 1_555 1_555
C116 C115 1.419 1_555 1_555
C117 C112 1.312 1_555 1_555
Pd4 S7 2.277 1_555 1_555
P4 S8 1.973 1_555 1_555
S7 C138 1.801 1_555 1_555
S8 Pd4 2.457 1_555 1_555
N4 Pd4 2.088 1_555 1_555
C118 Pd4 2.010 1_555 1_555
C119 C118 1.461 1_555 1_555
C120 C119 1.348 1_555 1_555
C121 C120 1.410 1_555 1_555
C122 C121 1.434 1_555 1_555
C123 C122 1.266 1_555 1_555
C124 C123 1.471 1_555 1_555
C125 C124 1.332 1_555 1_555
C126 C121 1.411 1_555 1_555
C127 C118 1.375 1_555 1_555
C128 N4 1.480 1_555 1_555
C129 C128 1.582 1_555 1_555
C130 N4 1.537 1_555 1_555
C131 N4 1.470 1_555 1_555
C132 P4 1.772 1_555 1_555
C133 C132 1.364 1_555 1_555
C134 C133 1.364 1_555 1_555
C135 C134 1.476 1_555 1_555
C136 C135 1.359 1_555 1_555
C137 C132 1.335 1_555 1_555
C138 P4 1.859 1_555 1_555
C139 C138 1.490 1_555 1_555
C140 C139 1.433 1_555 1_555
C141 P4 1.861 1_555 1_555
C142 S7 1.888 1_555 1_555
C143 C139 1.445 1_555 1_555
C144 C140 1.478 1_555 1_555
C145 C142 1.590 1_555 1_555
C146 C145 1.362 1_555 1_555
C147 C146 1.355 1_555 1_555
C148 C147 1.401 1_555 1_555
C149 C148 1.371 1_555 1_555
C150 C145 1.418 1_555 1_555
C151 C142 1.529 1_555 1_555
C152 C151 1.411 1_555 1_555
C153 C152 1.398 1_555 1_555
C154 C153 1.378 1_555 1_555
C155 C154 1.394 1_555 1_555
C156 C151 1.376 1_555 1_555
Cl1 O1 1.398 1_555 1_555
O2 Cl1 1.419 1_555 1_555
O3 Cl1 1.348 1_555 1_555
O4 Cl1 1.418 1_555 1_555
Cl2 O5 1.342 1_555 1_555
O6 Cl2 1.415 1_555 1_555
O7 Cl2 1.412 1_555 1_555
O8 Cl2 1.424 1_555 1_555
Cl3 O9 1.439 1_555 1_555
O10 Cl3 1.391 1_555 1_555
O11 Cl3 1.391 1_555 1_555
O12 Cl3 1.380 1_555 1_555
Cl4 O13 1.406 1_555 1_555
O14 Cl4 1.388 1_555 1_555
O15 Cl4 1.395 1_555 1_555
O16 Cl4 1.402 1_555 1_555
H1 C2 0.941 1_555 1_555
H2 C3 0.939 1_555 1_555
H3 C5 0.940 1_555 1_555
H4 C6 0.940 1_555 1_555
H5 C7 0.940 1_555 1_555
H6 C8 0.939 1_555 1_555
H7 C11 0.990 1_555 1_555
H8 C12 0.971 1_555 1_555
H9 C12 0.969 1_555 1_555
H10 C12 0.970 1_555 1_555
H11 C13 0.970 1_555 1_555
H12 C13 0.971 1_555 1_555
H13 C13 0.969 1_555 1_555
H14 C14 0.970 1_555 1_555
H15 C14 0.971 1_555 1_555
H16 C14 0.970 1_555 1_555
H17 C16 0.939 1_555 1_555
H18 C17 0.939 1_555 1_555
H19 C18 0.941 1_555 1_555
H20 C19 0.940 1_555 1_555
H21 C20 0.939 1_555 1_555
H22 C21 0.990 1_555 1_555
H23 C24 0.991 1_555 1_555
H24 C26 0.970 1_555 1_555
H25 C26 0.969 1_555 1_555
H26 C26 0.970 1_555 1_555
H27 C27 0.969 1_555 1_555
H28 C27 0.970 1_555 1_555
H29 C27 0.970 1_555 1_555
H30 C29 0.941 1_555 1_555
H31 C30 0.941 1_555 1_555
H32 C31 0.942 1_555 1_555
H33 C32 0.940 1_555 1_555
H34 C33 0.940 1_555 1_555
H35 C35 0.939 1_555 1_555
H36 C36 0.939 1_555 1_555
H37 C37 0.940 1_555 1_555
H38 C38 0.941 1_555 1_555
H39 C39 0.943 1_555 1_555
H40 C41 0.939 1_555 1_555
H41 C42 0.940 1_555 1_555
H42 C44 0.940 1_555 1_555
H43 C45 0.942 1_555 1_555
H44 C46 0.939 1_555 1_555
H45 C47 0.939 1_555 1_555
H46 C50 0.989 1_555 1_555
H47 C51 0.970 1_555 1_555
H48 C51 0.970 1_555 1_555
H49 C51 0.970 1_555 1_555
H50 C52 0.970 1_555 1_555
H51 C52 0.971 1_555 1_555
H52 C52 0.969 1_555 1_555
H53 C53 0.971 1_555 1_555
H54 C53 0.969 1_555 1_555
H55 C53 0.971 1_555 1_555
H56 C55 0.941 1_555 1_555
H57 C56 0.941 1_555 1_555
H58 C57 0.939 1_555 1_555
H59 C58 0.940 1_555 1_555
H60 C59 0.941 1_555 1_555
H61 C60 0.991 1_555 1_555
H62 C63 0.990 1_555 1_555
H63 C65 0.970 1_555 1_555
H64 C65 0.970 1_555 1_555
H65 C65 0.970 1_555 1_555
H66 C66 0.971 1_555 1_555
H67 C66 0.969 1_555 1_555
H68 C66 0.970 1_555 1_555
H69 C68 0.941 1_555 1_555
H70 C69 0.941 1_555 1_555
H71 C70 0.939 1_555 1_555
H72 C71 0.939 1_555 1_555
H73 C72 0.941 1_555 1_555
H74 C74 0.939 1_555 1_555
H75 C75 0.940 1_555 1_555
H76 C76 0.940 1_555 1_555
H77 C77 0.940 1_555 1_555
H78 C78 0.941 1_555 1_555
H79 C80 0.940 1_555 1_555
H80 C81 0.940 1_555 1_555
H81 C83 0.940 1_555 1_555
H82 C84 0.941 1_555 1_555
H83 C85 0.940 1_555 1_555
H84 C86 0.939 1_555 1_555
H85 C89 0.990 1_555 1_555
H86 C90 0.971 1_555 1_555
H87 C90 0.971 1_555 1_555
H88 C90 0.970 1_555 1_555
H89 C91 0.969 1_555 1_555
H90 C91 0.969 1_555 1_555
H91 C91 0.970 1_555 1_555
H92 C92 0.970 1_555 1_555
H93 C92 0.971 1_555 1_555
H94 C92 0.969 1_555 1_555
H95 C94 0.941 1_555 1_555
H96 C95 0.939 1_555 1_555
H97 C96 0.940 1_555 1_555
H98 C97 0.939 1_555 1_555
H99 C98 0.939 1_555 1_555
H100 C99 0.991 1_555 1_555
H101 C102 0.989 1_555 1_555
H102 C104 0.970 1_555 1_555
H103 C104 0.971 1_555 1_555
H104 C104 0.971 1_555 1_555
H105 C105 0.970 1_555 1_555
H106 C105 0.972 1_555 1_555
H107 C105 0.971 1_555 1_555
H108 C107 0.941 1_555 1_555
H109 C108 0.938 1_555 1_555
H110 C109 0.940 1_555 1_555
H111 C110 0.939 1_555 1_555
H112 C111 0.941 1_555 1_555
H113 C113 0.941 1_555 1_555
H114 C114 0.940 1_555 1_555
H115 C115 0.941 1_555 1_555
H116 C116 0.940 1_555 1_555
H117 C117 0.939 1_555 1_555
H118 C119 0.939 1_555 1_555
H119 C120 0.939 1_555 1_555
H120 C122 0.940 1_555 1_555
H121 C123 0.940 1_555 1_555
H122 C124 0.940 1_555 1_555
H123 C125 0.940 1_555 1_555
H124 C128 0.989 1_555 1_555
H125 C129 0.969 1_555 1_555
H126 C129 0.970 1_555 1_555
H127 C129 0.970 1_555 1_555
H128 C130 0.969 1_555 1_555
H129 C130 0.970 1_555 1_555
H130 C130 0.970 1_555 1_555
H131 C131 0.972 1_555 1_555
H132 C131 0.969 1_555 1_555
H133 C131 0.971 1_555 1_555
H134 C133 0.940 1_555 1_555
H135 C134 0.941 1_555 1_555
H136 C135 0.941 1_555 1_555
H137 C136 0.938 1_555 1_555
H138 C137 0.940 1_555 1_555
H139 C138 0.991 1_555 1_555
H140 C141 0.991 1_555 1_555
H141 C143 0.970 1_555 1_555
H142 C143 0.971 1_555 1_555
H143 C143 0.970 1_555 1_555
H144 C144 0.970 1_555 1_555
H145 C144 0.972 1_555 1_555
H146 C144 0.970 1_555 1_555
H147 C146 0.941 1_555 1_555
H148 C147 0.939 1_555 1_555
H149 C148 0.939 1_555 1_555
H150 C149 0.939 1_555 1_555
H151 C150 0.940 1_555 1_555
H152 C152 0.939 1_555 1_555
H153 C153 0.940 1_555 1_555
H154 C154 0.939 1_555 1_555
H155 C155 0.939 1_555 1_555
H156 C156 0.940 1_555 1_555
S2 C21 1.850 1_555 1_555
C8 C9 1.388 1_555 1_555
C9 C10 1.477 1_555 1_555
C10 C11 1.486 1_555 1_555
C19 C20 1.370 1_555 1_555
C23 C24 1.555 1_555 1_555
C24 C25 1.577 1_555 1_555
C32 C33 1.349 1_555 1_555
C38 C39 1.390 1_555 1_555
C47 C48 1.415 1_555 1_555
C48 C49 1.395 1_555 1_555
C49 C50 1.550 1_555 1_555
C58 C59 1.422 1_555 1_555
C62 C63 1.587 1_555 1_555
C63 C64 1.567 1_555 1_555
C71 C72 1.416 1_555 1_555
C77 C78 1.385 1_555 1_555
C86 C87 1.475 1_555 1_555
C87 C88 1.414 1_555 1_555
C88 C89 1.521 1_555 1_555
C97 C98 1.440 1_555 1_555
C101 C102 1.478 1_555 1_555
C102 C103 1.599 1_555 1_555
C110 C111 1.407 1_555 1_555
C116 C117 1.371 1_555 1_555
C125 C126 1.463 1_555 1_555
C126 C127 1.486 1_555 1_555
C127 C128 1.438 1_555 1_555
C136 C137 1.453 1_555 1_555
C140 C141 1.508 1_555 1_555
C141 C142 1.483 1_555 1_555
C149 C150 1.405 1_555 1_555
C155 C156 1.354 1_555 1_555
#END

data_CSD_CIF_WIJMIL
_audit_creation_date 1995-09-13
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD WIJMIL
_database_code_depnum_ccdc_archive 'CCDC 1293677'
_database_code_depnum_ccdc_fiz 'CSD 57783; CSD 57738'
_chemical_formula_sum 'C34 H58 Bi2 Cl4'
_chemical_formula_moiety
;
C34 H58 Bi2 Cl4
;
_journal_coden_Cambridge 48
_journal_volume 127
_journal_year 1994
_journal_page_first 1335
_journal_name_full 'Chem.Ber. '
loop_
_publ_author_name
"H.Sitzmann"
"G.Wolmershauser"
_chemical_name_systematic
;
bis((μ₂-Chloro)-(η³-tetraisopropyl-cyclopentadienyl)-dichloro-bismuth(ii
i))
;
_chemical_melting_point 431.15
_cell_volume   2027.748
_exptl_crystal_colour 'orange-red'
_exptl_crystal_density_diffrn 1.681
_exptl_special_details
;
Melts with decomposition.
P21/c polymorph
CSD 57783 contains no data for this compound; but CSD 57738 has been used
;
_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 0.0606
_refine_ls_wR_factor_gt 0.0606
_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 12.667(5)
_cell_length_b 8.349(1)
_cell_length_c 19.524(6)
_cell_angle_alpha 90
_cell_angle_beta 100.87(2)
_cell_angle_gamma 90
_cell_formula_units_Z 2
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
Bi 1.60
Cl 1.15
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Bi1 Bi 0.6572(1) 0.1117(1) 0.5323(1)
Cl1 Cl 0.4738(3) 0.2017(4) 0.4532(2)
Cl2 Cl 0.7273(3) 0.0193(5) 0.4251(2)
C1 C 0.7778(10) 0.3434(13) 0.5609(5)
C2 C 0.8406(9) 0.2248(14) 0.6069(6)
C3 C 0.7828(9) 0.2043(13) 0.6630(5)
C4 C 0.6906(11) 0.3051(16) 0.6512(6)
C5 C 0.6904(10) 0.3876(17) 0.5913(6)
C6 C 0.8153(12) 0.4347(16) 0.5012(7)
C7 C 0.7243(11) 0.4936(17) 0.4472(6)
C8 C 0.8867(15) 0.5726(17) 0.5342(8)
C9 C 0.9433(10) 0.1581(17) 0.5974(7)
C10 C 0.9505(11) -0.0242(15) 0.5890(7)
C11 C 1.0391(10) 0.2104(19) 0.6548(7)
C12 C 0.8169(11) 0.0958(16) 0.7240(5)
C13 C 0.7383(10) -0.0391(15) 0.7291(6)
C14 C 0.8509(11) 0.1855(16) 0.7926(5)
C15 C 0.6090(14) 0.3284(21) 0.6982(8)
C16 C 0.4987(11) 0.2901(22) 0.6603(7)
C17 C 0.6149(16) 0.5061(20) 0.7240(8)
H1 H 0.639(1) 0.4635(17) 0.5730(6)
H2 H 0.8591(12) 0.3621(16) 0.4787(7)
H3 H 0.6911(40) 0.4046(20) 0.4202(27)
H4 H 0.7510(16) 0.5680(73) 0.4170(26)
H5 H 0.6724(33) 0.5459(84) 0.4695(7)
H6 H 0.9428(40) 0.5313(20) 0.5698(32)
H7 H 0.8442(19) 0.6478(51) 0.5545(38)
H8 H 0.9178(57) 0.6251(68) 0.4990(12)
H9 H 0.9572(10) 0.2041(17) 0.5538(7)
H10 H 1.0213(21) -0.0524(18) 0.5825(40)
H11 H 0.8987(43) -0.0581(19) 0.5493(25)
H12 H 0.9359(62) -0.076(11) 0.6301(18)
H13 H 1.1040(15) 0.2098(98) 0.6361(14)
H14 H 1.0464(43) 0.1373(60) 0.6934(20)
H15 H 1.0264(33) 0.3164(43) 0.6704(31)
H16 H 0.8823(11) 0.0430(16) 0.7154(5)
H17 H 0.7654(31) -0.1038(57) 0.7692(24)
H18 H 0.7298(49) -0.1039(56) 0.6878(19)
H19 H 0.670(2) 0.0053(15) 0.7335(40)
H20 H 0.7899(19) 0.2403(85) 0.8041(23)
H21 H 0.9058(51) 0.2619(74) 0.7879(15)
H22 H 0.8785(65) 0.1107(20) 0.8289(11)
H23 H 0.6272(14) 0.2572(21) 0.7386(8)
H24 H 0.4471(11) 0.3262(89) 0.6872(22)
H25 H 0.4918(22) 0.1764(24) 0.6535(36)
H26 H 0.4858(26) 0.3429(81) 0.6158(20)
H27 H 0.5961(66) 0.5765(20) 0.6848(9)
H28 H 0.6866(21) 0.5295(34) 0.7480(37)
H29 H 0.5655(48) 0.5213(32) 0.7553(34)
Cl1B Cl 0.5262(3) -0.2017(4) 0.5468(2)
Bi1B Bi 0.3428(1) -0.1117(1) 0.4677(1)
Cl2B Cl 0.2727(3) -0.0193(5) 0.5749(2)
C1B C 0.2222(10) -0.3434(13) 0.4391(5)
C2B C 0.1594(9) -0.2248(14) 0.3931(6)
C5B C 0.3096(10) -0.3876(17) 0.4087(6)
C6B C 0.1847(12) -0.4347(16) 0.4988(7)
C3B C 0.2172(9) -0.2043(13) 0.3370(5)
C9B C 0.0567(10) -0.1581(17) 0.4026(7)
C4B C 0.3094(11) -0.3051(16) 0.3488(6)
H1B H 0.361(1) -0.4635(17) 0.4270(6)
C7B C 0.2757(11) -0.4936(17) 0.5528(6)
C8B C 0.1133(15) -0.5726(17) 0.4658(8)
H2B H 0.1409(12) -0.3621(16) 0.5213(7)
C12B C 0.1831(11) -0.0958(16) 0.2760(5)
C10B C 0.0495(11) 0.0242(15) 0.4110(7)
C11B C -0.0391(10) -0.2104(19) 0.3452(7)
H9B H 0.0428(10) -0.2041(17) 0.4462(7)
C15B C 0.3910(14) -0.3284(21) 0.3018(8)
H3B H 0.3089(40) -0.4046(20) 0.5798(27)
H4B H 0.2490(16) -0.5680(73) 0.5830(26)
H5B H 0.3276(33) -0.5459(84) 0.5305(7)
H6B H 0.0572(40) -0.5313(20) 0.4302(32)
H7B H 0.1558(19) -0.6478(51) 0.4455(38)
H8B H 0.0822(57) -0.6251(68) 0.5010(12)
C13B C 0.2617(10) 0.0391(15) 0.2709(6)
C14B C 0.1491(11) -0.1855(16) 0.2074(5)
H16B H 0.1177(11) -0.0430(16) 0.2846(5)
H10B H -0.0213(21) 0.0524(18) 0.4175(40)
H11B H 0.1013(43) 0.0581(19) 0.4507(25)
H12B H 0.0641(62) 0.076(11) 0.3699(18)
H13B H -0.1040(15) -0.2098(98) 0.3639(14)
H14B H -0.0464(43) -0.1373(60) 0.3066(20)
H15B H -0.0264(33) -0.3164(43) 0.3296(31)
C16B C 0.5013(11) -0.2901(22) 0.3397(7)
C17B C 0.3851(16) -0.5061(20) 0.2760(8)
H23B H 0.3728(14) -0.2572(21) 0.2614(8)
H17B H 0.2346(31) 0.1038(57) 0.2308(24)
H18B H 0.2702(49) 0.1039(56) 0.3122(19)
H19B H 0.330(2) -0.0053(15) 0.2665(40)
H20B H 0.2101(19) -0.2403(85) 0.1959(23)
H21B H 0.0942(51) -0.2619(74) 0.2121(15)
H22B H 0.1215(65) -0.1107(20) 0.1711(11)
H24B H 0.5529(11) -0.3262(89) 0.3128(22)
H25B H 0.5082(22) -0.1764(24) 0.3465(36)
H26B H 0.5142(26) -0.3429(81) 0.3842(20)
H27B H 0.4039(66) -0.5765(20) 0.3152(9)
H28B H 0.3134(21) -0.5295(34) 0.2520(37)
H29B H 0.4345(48) -0.5213(32) 0.2447(34)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Bi1 Cl1 2.645 1_555 1_555
Cl1 Bi1B 3.140 1_555 1_555
Cl2 Bi1 2.543 1_555 1_555
C1 Bi1 2.463 1_555 1_555
C2 Bi1 2.671 1_555 1_555
C3 C2 1.438 1_555 1_555
C4 C3 1.423 1_555 1_555
C5 Bi1 2.574 1_555 1_555
C6 C1 1.541 1_555 1_555
C7 C6 1.491 1_555 1_555
C8 C6 1.529 1_555 1_555
C9 C2 1.459 1_555 1_555
C10 C9 1.535 1_555 1_555
C11 C9 1.551 1_555 1_555
C12 C3 1.494 1_555 1_555
C13 C12 1.519 1_555 1_555
C14 C12 1.524 1_555 1_555
C15 C4 1.519 1_555 1_555
C16 C15 1.487 1_555 1_555
C17 C15 1.564 1_555 1_555
H1 C5 0.930 1_555 1_555
H2 C6 0.980 1_555 1_555
H3 C7 0.961 1_555 1_555
H4 C7 0.961 1_555 1_555
H5 C7 0.959 1_555 1_555
H6 C8 0.960 1_555 1_555
H7 C8 0.960 1_555 1_555
H8 C8 0.960 1_555 1_555
H9 C9 0.980 1_555 1_555
H10 C10 0.959 1_555 1_555
H11 C10 0.959 1_555 1_555
H12 C10 0.960 1_555 1_555
H13 C11 0.960 1_555 1_555
H14 C11 0.961 1_555 1_555
H15 C11 0.959 1_555 1_555
H16 C12 0.980 1_555 1_555
H17 C13 0.960 1_555 1_555
H18 C13 0.960 1_555 1_555
H19 C13 0.960 1_555 1_555
H20 C14 0.960 1_555 1_555
H21 C14 0.961 1_555 1_555
H22 C14 0.960 1_555 1_555
H23 C15 0.980 1_555 1_555
H24 C16 0.961 1_555 1_555
H25 C16 0.960 1_555 1_555
H26 C16 0.960 1_555 1_555
H27 C17 0.959 1_555 1_555
H28 C17 0.960 1_555 1_555
H29 C17 0.962 1_555 1_555
Cl1B Bi1 3.140 1_555 1_555
Bi1B Cl1B 2.645 1_555 1_555
Cl2B Bi1B 2.543 1_555 1_555
C1B Bi1B 2.463 1_555 1_555
C2B Bi1B 2.671 1_555 1_555
C5B Bi1B 2.574 1_555 1_555
C6B C1B 1.541 1_555 1_555
C3B C2B 1.438 1_555 1_555
C9B C2B 1.459 1_555 1_555
C4B C5B 1.357 1_555 1_555
H1B C5B 0.930 1_555 1_555
C7B C6B 1.491 1_555 1_555
C8B C6B 1.529 1_555 1_555
H2B C6B 0.980 1_555 1_555
C12B C3B 1.494 1_555 1_555
C10B C9B 1.535 1_555 1_555
C11B C9B 1.551 1_555 1_555
H9B C9B 0.980 1_555 1_555
C15B C4B 1.519 1_555 1_555
H3B C7B 0.961 1_555 1_555
H4B C7B 0.961 1_555 1_555
H5B C7B 0.959 1_555 1_555
H6B C8B 0.960 1_555 1_555
H7B C8B 0.960 1_555 1_555
H8B C8B 0.960 1_555 1_555
C13B C12B 1.519 1_555 1_555
C14B C12B 1.524 1_555 1_555
H16B C12B 0.980 1_555 1_555
H10B C10B 0.959 1_555 1_555
H11B C10B 0.959 1_555 1_555
H12B C10B 0.960 1_555 1_555
H13B C11B 0.960 1_555 1_555
H14B C11B 0.961 1_555 1_555
H15B C11B 0.959 1_555 1_555
C16B C15B 1.487 1_555 1_555
C17B C15B 1.564 1_555 1_555
H23B C15B 0.980 1_555 1_555
H17B C13B 0.960 1_555 1_555
H18B C13B 0.960 1_555 1_555
H19B C13B 0.960 1_555 1_555
H20B C14B 0.960 1_555 1_555
H21B C14B 0.961 1_555 1_555
H22B C14B 0.960 1_555 1_555
H24B C16B 0.961 1_555 1_555
H25B C16B 0.960 1_555 1_555
H26B C16B 0.960 1_555 1_555
H27B C17B 0.959 1_555 1_555
H28B C17B 0.960 1_555 1_555
H29B C17B 0.962 1_555 1_555
C1 C2 1.466 1_555 1_555
C1 C5 1.401 1_555 1_555
C4 C5 1.357 1_555 1_555
C1B C2B 1.466 1_555 1_555
C1B C5B 1.401 1_555 1_555
C3B C4B 1.423 1_555 1_555
#END

data_CSD_CIF_WIJMOR
_audit_creation_date 1995-09-13
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD WIJMOR
_database_code_depnum_ccdc_archive 'CCDC 1293678'
_database_code_depnum_ccdc_fiz 'CSD 57783'
_chemical_formula_sum 'C40 H64 Bi2 I4'
_chemical_formula_moiety
;
C34 H58 Bi2 I4,C6 H6
;
_journal_coden_Cambridge 48
_journal_volume 127
_journal_year 1994
_journal_page_first 1335
_journal_name_full 'Chem.Ber. '
loop_
_publ_author_name
"H.Sitzmann"
"G.Wolmershauser"
_chemical_name_systematic
;
bis((μ₂-Iodo)-(η³-tetraisopropyl-cyclopentadienyl)-di-iodo-bismuth(iii))
 benzene solvate
;
_chemical_melting_point 451.15
_cell_volume   4819.908
_exptl_crystal_colour 'dark red'
_exptl_crystal_density_diffrn 2.03
_exptl_special_details
;
Melts with decomposition.
Missing coords of C43 provided by the author

;
_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 0.059
_refine_ls_wR_factor_gt 0.059
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'C 2/c'
_symmetry_Int_Tables_number 15
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y,1/2-z
3 1/2+x,1/2+y,z
4 1/2-x,1/2+y,1/2-z
5 -x,-y,-z
6 x,-y,-1/2+z
7 -1/2-x,-1/2-y,-z
8 -1/2+x,-1/2-y,-1/2+z
_cell_length_a 33.84(1)
_cell_length_b 8.540(1)
_cell_length_c 20.343(6)
_cell_angle_alpha 90
_cell_angle_beta 124.93(1)
_cell_angle_gamma 90
_cell_formula_units_Z 4
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
Bi 1.60
I 1.46
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Bi1 Bi 0.3267(1) 0.3633(1) 0.0500(1)
I1 I 0.2404(1) 0.4688(2) 0.0463(1)
I2 I 0.3710(1) 0.2365(2) 0.2105(1)
C1 C 0.3813(8) 0.5878(21) 0.0806(12)
C2 C 0.4048(7) 0.4671(25) 0.0652(12)
C3 C 0.3768(7) 0.4497(25) -0.0218(11)
C4 C 0.3355(7) 0.5470(24) -0.0569(12)
C5 C 0.3379(7) 0.6337(24) 0.0038(12)
C6 C 0.4041(8) 0.6763(25) 0.1634(12)
C7 C 0.3645(9) 0.7382(27) 0.1698(13)
C8 C 0.433(1) 0.8106(31) 0.1603(15)
C9 C 0.4556(8) 0.4030(24) 0.1275(12)
C10 C 0.4563(9) 0.2238(27) 0.1311(14)
C11 C 0.4939(9) 0.4684(31) 0.1159(16)
C12 C 0.3874(9) 0.3276(30) -0.0679(13)
C13 C 0.3512(10) 0.1938(28) -0.1096(16)
C14 C 0.3961(10) 0.4360(32) -0.1230(14)
C15 C 0.2954(9) 0.5691(30) -0.1444(13)
C16 C 0.2463(9) 0.5501(34) -0.1578(14)
C17 C 0.3004(10) 0.7303(28) -0.1736(15)
C18 C 0.4574(13) 0.0538(42) 0.4322(22)
C19 C 0.4741(13) 0.1177(37) 0.5086(23)
C20 C 0.4809(15) -0.0564(44) 0.4228(22)
I1F I 0.2596(1) 0.0312(2) -0.0463(1)
Bi1F Bi 0.1733(1) 0.1367(1) -0.0500(1)
I2F I 0.1290(1) 0.2635(2) -0.2105(1)
C1F C 0.1187(8) -0.0878(21) -0.0806(12)
C2F C 0.0952(7) 0.0329(25) -0.0652(12)
C5F C 0.1621(7) -0.1337(24) -0.0038(12)
C6F C 0.0959(8) -0.1763(25) -0.1634(12)
C3F C 0.1232(7) 0.0503(25) 0.0218(11)
C9F C 0.0444(8) 0.0970(24) -0.1275(12)
C4F C 0.1645(7) -0.0470(24) 0.0569(12)
C7F C 0.1355(9) -0.2382(27) -0.1698(13)
C8F C 0.067(1) -0.3106(31) -0.1603(15)
C12F C 0.1126(9) 0.1724(30) 0.0679(13)
C10F C 0.0437(9) 0.2762(27) -0.1311(14)
C11F C 0.0061(9) 0.0316(31) -0.1159(16)
C15F C 0.2046(9) -0.0691(30) 0.1444(13)
C13F C 0.1488(10) 0.3062(28) 0.1096(16)
C14F C 0.1039(10) 0.0640(32) 0.1230(14)
C16F C 0.2537(9) -0.0501(34) 0.1578(14)
C17F C 0.1996(10) -0.2303(28) 0.1736(15)
C20D C 0.5191(15) 0.0564(44) 0.5772(22)
C19D C 0.5259(13) -0.1177(37) 0.4914(23)
C18D C 0.5426(13) -0.0538(42) 0.5678(22)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Bi1 I1 3.016 1_555 1_555
I1 Bi1F 3.456 1_555 1_555
I2 Bi1 2.911 1_555 1_555
C1 Bi1 2.482 1_555 1_555
C2 Bi1 2.633 1_555 1_555
C3 C2 1.460 1_555 1_555
C4 C3 1.418 1_555 1_555
C5 Bi1 2.601 1_555 1_555
C6 C1 1.586 1_555 1_555
C7 C6 1.514 1_555 1_555
C8 C6 1.532 1_555 1_555
C9 C2 1.538 1_555 1_555
C10 C9 1.532 1_555 1_555
C11 C9 1.548 1_555 1_555
C12 C3 1.575 1_555 1_555
C13 C12 1.528 1_555 1_555
C14 C12 1.606 1_555 1_555
C15 C4 1.510 1_555 1_555
C16 C15 1.531 1_555 1_555
C17 C15 1.547 1_555 1_555
C18 C19 1.424 1_555 1_555
C19 C20D 1.452 1_555 1_555
C20 C18 1.315 1_555 1_555
I1F Bi1 3.456 1_555 1_555
Bi1F I1F 3.016 1_555 1_555
I2F Bi1F 2.911 1_555 1_555
C1F Bi1F 2.482 1_555 1_555
C2F Bi1F 2.633 1_555 1_555
C5F Bi1F 2.601 1_555 1_555
C6F C1F 1.586 1_555 1_555
C3F C2F 1.460 1_555 1_555
C9F C2F 1.538 1_555 1_555
C4F C5F 1.402 1_555 1_555
C7F C6F 1.514 1_555 1_555
C8F C6F 1.532 1_555 1_555
C12F C3F 1.575 1_555 1_555
C10F C9F 1.532 1_555 1_555
C11F C9F 1.548 1_555 1_555
C15F C4F 1.510 1_555 1_555
C13F C12F 1.528 1_555 1_555
C14F C12F 1.606 1_555 1_555
C16F C15F 1.531 1_555 1_555
C17F C15F 1.547 1_555 1_555
C20D C18D 1.315 1_555 1_555
C19D C20 1.452 1_555 1_555
C18D C19D 1.424 1_555 1_555
C1 C2 1.442 1_555 1_555
C1 C5 1.457 1_555 1_555
C4 C5 1.402 1_555 1_555
C1F C2F 1.442 1_555 1_555
C1F C5F 1.457 1_555 1_555
C3F C4F 1.418 1_555 1_555
#END

data_CSD_CIF_YEFTOS
_audit_creation_date 1995-02-08
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD YEFTOS
_chemical_formula_sum 'C16 H21 Cl2 N2 W1'
_chemical_formula_moiety
;
C16 H21 Cl2 N2 W1
;
_journal_coden_Cambridge 580
_journal_volume 12
_journal_year 1993
_journal_page_first 2417
_journal_name_full 'Polyhedron '
loop_
_publ_author_name
"C.Redshaw"
"G.Wilkinson"
"T.K.N.Sweet"
"M.B.Hursthouse"
_chemical_name_systematic
;
Dichloro-(η³-pentamethylcyclopentadienyl)-(1,2-diamidobenzene-N,N')-tungste
n
;
_cell_volume   1678.034
_exptl_crystal_colour 'black'
_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 0.0306
_refine_ls_wR_factor_gt 0.0306
_symmetry_cell_setting orthorhombic
_symmetry_space_group_name_H-M 'P n a m'
_symmetry_Int_Tables_number 62
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2-x,1/2+y,1/2+z
3 1/2+x,1/2-y,z
4 -x,-y,1/2+z
5 -x,-y,-z
6 -1/2+x,-1/2-y,-1/2-z
7 -1/2-x,-1/2+y,-z
8 x,y,-1/2-z
_cell_length_a 8.105(1)
_cell_length_b 16.001(2)
_cell_length_c 12.939(1)
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
Cl 0.99
N 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 0.0740(1) 0.0326(1) 0.2500(1)
Cl1 Cl -0.1295(2) 0.0716(1) 0.1227(1)
N1 N 0.1034(7) -0.0655(4) 0.1562(4)
C1 C 0.1520(8) -0.1413(5) 0.1951(5)
C2 C 0.1941(11) -0.2140(5) 0.1414(6)
C3 C 0.2349(12) -0.2853(5) 0.1968(7)
C4 C 0.3496(11) 0.0590(7) 0.2500(1)
C5 C 0.1864(8) 0.1685(5) 0.1953(5)
C6 C 0.2843(9) 0.1010(5) 0.1615(5)
C7 C 0.4756(16) -0.0113(9) 0.2500(1)
C8 C 0.1036(11) 0.2322(6) 0.1278(9)
C9 C 0.3280(15) 0.0814(7) 0.0502(8)
H1 H 0.1199(93) -0.0591(46) 0.0722(60)
H2 H 0.1904(93) -0.2060(46) 0.0622(59)
H3 H 0.2641(79) -0.3340(43) 0.1617(49)
H4? H 0.46630 -0.0426(84) 0.1943(89)
H5? H 0.54220 0.0260(63) 0.2810(71)
H6? H 0.47110 -0.09140 0.22460
H7 H 0.16180 0.2801(58) 0.1230(69)
H8 H 0.08840 0.2097(66) 0.0325(90)
H9 H -0.02380 0.2449(65) 0.1578(75)
H10 H 0.34330 0.0328(81) 0.01820
H11 H 0.36650 0.1161(85) 0.03200
H12 H 0.21790 0.0934(86) 0.01750
Cl1G Cl -0.1295(2) 0.0716(1) 0.3773(1)
N1G N 0.1034(7) -0.0655(4) 0.3438(4)
C6G C 0.2843(9) 0.1010(5) 0.3385(5)
C1G C 0.1520(8) -0.1413(5) 0.3049(5)
C3G C 0.2349(12) -0.2853(5) 0.3032(7)
C5G C 0.1864(8) 0.1685(5) 0.3047(5)
H1G H 0.1199(93) -0.0591(46) 0.4278(60)
C9G C 0.3280(15) 0.0814(7) 0.4498(8)
C2G C 0.1941(11) -0.2140(5) 0.3586(6)
H3G H 0.2641(79) -0.3340(43) 0.3383(49)
C8G C 0.1036(11) 0.2322(6) 0.3722(9)
H10G H 0.34330 0.0328(81) 0.48180
H11G H 0.36650 0.1161(85) 0.46800
H12G H 0.21790 0.0934(86) 0.48250
H2G H 0.1904(93) -0.2060(46) 0.4378(59)
H7G H 0.16180 0.2801(58) 0.3770(69)
H8G H 0.08840 0.2097(66) 0.4675(90)
H9G H -0.02380 0.2449(65) 0.3422(75)
loop_
_geom_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 Cl1 2.413 1_555 1_555
N1 W1 1.998 1_555 1_555
C1 N1 1.371 1_555 1_555
C2 C1 1.397 1_555 1_555
C3 C2 1.387 1_555 1_555
C4 W1 2.273 1_555 1_555
C5 C6 1.410 1_555 1_555
C6 W1 2.327 1_555 1_555
C7 C4 1.519 1_555 1_555
C8 C5 1.501 1_555 1_555
C9 C6 1.516 1_555 1_555
H1 N1 1.100 1_555 1_555
H2 C2 1.033 1_555 1_555
H3 C3 0.932 1_555 1_555
H7 C8 0.902 1_555 1_555
H8 C8 1.290 1_555 1_555
H9 C8 1.122 1_555 1_555
H10 C9 0.890 1_555 1_555
H11 C9 0.679 1_555 1_555
H12 C9 1.006 1_555 1_555
Cl1G W1 2.413 1_555 1_555
N1G W1 1.998 1_555 1_555
C6G W1 2.327 1_555 1_555
C1G C1 1.421 1_555 1_555
C3G C3 1.377 1_555 1_555
C5G C5 1.416 1_555 1_555
H1G N1G 1.100 1_555 1_555
C9G C6G 1.516 1_555 1_555
C2G C1G 1.397 1_555 1_555
H3G C3G 0.932 1_555 1_555
C8G C5G 1.501 1_555 1_555
H10G C9G 0.890 1_555 1_555
H11G C9G 0.679 1_555 1_555
H12G C9G 1.006 1_555 1_555
H2G C2G 1.033 1_555 1_555
H7G C8G 0.902 1_555 1_555
H8G C8G 1.290 1_555 1_555
H9G C8G 1.122 1_555 1_555
C4 C6 1.429 1_555 1_555
C4 C6G 1.429 1_555 1_555
N1G C1G 1.371 1_555 1_555
C6G C5G 1.410 1_555 1_555
C3G C2G 1.387 1_555 1_555
#END
