#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/11/4061157.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4061157
_journal_name_full               Organometallics
_journal_paper_doi               10.1021/om0495675
_journal_year                    2004
_chemical_formula_sum            'C54 H64 Cl2 O Si4 Zr'
_chemical_formula_weight         1003.53
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                91.8080(10)
_cell_angle_beta                 95.3770(10)
_cell_angle_gamma                96.6950(10)
_cell_formula_units_Z            2
_cell_length_a                   11.5765(6)
_cell_length_b                   14.5860(8)
_cell_length_c                   15.4520(8)
_cell_measurement_temperature    173(2)
_cell_volume                     2577.6(2)
_diffrn_ambient_temperature      173(2)
_exptl_crystal_density_diffrn    1.293
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_formula_sum        'C50 H54 Cl2 Si4 Zr, C4 H10 O'
_cod_database_code               4061157
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Zr1 Zr 0.202332(12) 0.882686(10) 0.315231(9) 0.01472(4) Uani 1 1 d . . .
Cl1 Cl 0.16271(4) 0.92313(3) 0.46125(2) 0.02659(9) Uani 1 1 d . . .
Cl2 Cl 0.33565(3) 1.02012(3) 0.29423(3) 0.02343(8) Uani 1 1 d . . .
Si1 Si 0.03595(4) 0.77569(3) 0.07105(3) 0.01664(8) Uani 1 1 d . . .
Si2 Si 0.04741(4) 1.10909(3) 0.28013(3) 0.01809(8) Uani 1 1 d . . .
Si3 Si 0.44108(4) 0.80613(3) 0.16589(3) 0.01780(8) Uani 1 1 d . . .
Si4 Si 0.14656(4) 0.62213(3) 0.41121(3) 0.02080(9) Uani 1 1 d . . .
C1 C 0.06347(13) 0.84314(10) 0.17785(9) 0.0168(3) Uani 1 1 d . . .
C2 C -0.00999(13) 0.82354(10) 0.24776(9) 0.0169(3) Uani 1 1 d . . .
C3 C -0.02055(13) 0.90787(10) 0.29422(9) 0.0173(3) Uani 1 1 d . . .
C4 C 0.04945(13) 0.98228(10) 0.25722(10) 0.0171(3) Uani 1 1 d . . .
C5 C 0.09351(13) 0.94122(10) 0.18451(9) 0.0165(3) Uani 1 1 d . . .
H5 H 0.1391(17) 0.9753(14) 0.1464(13) 0.020(5) Uiso 1 1 d . . .
C6 C 0.35872(13) 0.79372(10) 0.26495(10) 0.0175(3) Uani 1 1 d . . .
C7 C 0.25919(13) 0.72792(10) 0.27424(10) 0.0168(3) Uani 1 1 d . . .
H7 H 0.2165(17) 0.6959(14) 0.2270(13) 0.019(5) Uiso 1 1 d . . .
C8 C 0.23659(14) 0.71974(10) 0.36282(10) 0.0182(3) Uani 1 1 d . . .
C9 C 0.33190(14) 0.77803(11) 0.41232(10) 0.0189(3) Uani 1 1 d . . .
C10 C 0.40531(13) 0.82315(10) 0.35352(10) 0.0179(3) Uani 1 1 d . . .
C11 C -0.07811(14) 0.74048(11) 0.26741(11) 0.0212(3) Uani 1 1 d . . .
H11 H -0.0699(17) 0.6846(14) 0.2357(13) 0.021(5) Uiso 1 1 d . . .
C12 C -0.15394(15) 0.74462(13) 0.32985(11) 0.0256(3) Uani 1 1 d . . .
H12 H -0.206(2) 0.6927(15) 0.3428(14) 0.029(6) Uiso 1 1 d . . .
C13 C -0.16334(15) 0.82805(13) 0.37687(11) 0.0248(3) Uani 1 1 d . . .
H13 H -0.2168(18) 0.8273(14) 0.4190(14) 0.024(5) Uiso 1 1 d . . .
C14 C -0.09658(15) 0.90861(12) 0.36148(10) 0.0221(3) Uani 1 1 d . . .
H14 H -0.104(2) 0.9634(16) 0.3879(15) 0.033(6) Uiso 1 1 d . . .
C15 C 0.05453(17) 0.65079(12) 0.07350(12) 0.0251(3) Uani 1 1 d . . .
H15C H 0.131(2) 0.6407(18) 0.0796(17) 0.046(7) Uiso 1 1 d . . .
H15B H 0.017(2) 0.6214(16) 0.0195(16) 0.037(6) Uiso 1 1 d . . .
H15A H 0.013(2) 0.6183(18) 0.1140(17) 0.043(7) Uiso 1 1 d . . .
C16 C 0.12205(16) 0.83313(13) -0.01222(11) 0.0245(3) Uani 1 1 d . . .
H16C H 0.097(2) 0.8031(16) -0.0675(16) 0.035(6) Uiso 1 1 d . . .
H16B H 0.207(2) 0.8341(16) 0.0000(15) 0.033(6) Uiso 1 1 d . . .
H16A H 0.110(2) 0.8940(19) -0.0193(17) 0.044(7) Uiso 1 1 d . . .
C17 C -0.12100(14) 0.79028(10) 0.03637(9) 0.0181(3) Uani 1 1 d . . .
C18 C -0.20568(15) 0.71790(12) 0.00458(11) 0.0247(3) Uani 1 1 d . . .
H18 H -0.182(2) 0.6570(16) 0.0038(14) 0.031(6) Uiso 1 1 d . . .
C19 C -0.31693(16) 0.73447(14) -0.02923(13) 0.0306(4) Uani 1 1 d . . .
H19 H -0.371(2) 0.6876(19) -0.0449(18) 0.052(8) Uiso 1 1 d . . .
C20 C -0.34570(16) 0.82377(14) -0.03253(12) 0.0287(4) Uani 1 1 d . . .
H20 H -0.425(2) 0.8362(16) -0.0579(15) 0.038(6) Uiso 1 1 d . . .
C21 C -0.26439(16) 0.89668(13) 0.00058(12) 0.0275(3) Uani 1 1 d . . .
H21 H -0.2820(19) 0.9589(16) 0.0020(14) 0.030(6) Uiso 1 1 d . . .
C22 C -0.15430(15) 0.87985(12) 0.03466(11) 0.0236(3) Uani 1 1 d . . .
H22 H -0.101(2) 0.9291(16) 0.0589(15) 0.033(6) Uiso 1 1 d . . .
C23 C 0.13273(17) 1.17533(13) 0.20167(12) 0.0267(3) Uani 1 1 d . . .
H23C H 0.130(2) 1.2413(17) 0.2089(15) 0.039(6) Uiso 1 1 d . . .
H23B H 0.217(2) 1.1689(17) 0.2100(16) 0.040(7) Uiso 1 1 d . . .
H23A H 0.106(2) 1.1567(18) 0.1468(18) 0.046(7) Uiso 1 1 d . . .
C24 C 0.10359(18) 1.14893(13) 0.39330(11) 0.0270(3) Uani 1 1 d . . .
H24C H 0.097(2) 1.213(2) 0.4048(18) 0.054(8) Uiso 1 1 d . . .
H24B H 0.184(2) 1.1362(15) 0.4052(14) 0.028(5) Uiso 1 1 d . . .
H24A H 0.056(2) 1.1196(17) 0.4353(16) 0.041(7) Uiso 1 1 d . . .
C25 C -0.11096(15) 1.12851(11) 0.25899(11) 0.0228(3) Uani 1 1 d . . .
C26 C -0.19565(18) 1.06366(14) 0.21522(15) 0.0346(4) Uani 1 1 d . . .
H26 H -0.177(2) 1.0054(17) 0.1972(15) 0.036(6) Uiso 1 1 d . . .
C27 C -0.3109(2) 1.08102(18) 0.1985(2) 0.0494(6) Uani 1 1 d . . .
H27 H -0.364(3) 1.042(2) 0.169(2) 0.069(10) Uiso 1 1 d . . .
C28 C -0.3447(2) 1.16394(19) 0.22630(18) 0.0473(6) Uani 1 1 d . . .
H28 H -0.421(3) 1.179(2) 0.218(2) 0.072(10) Uiso 1 1 d . . .
C29 C -0.2622(2) 1.22981(18) 0.26977(15) 0.0424(5) Uani 1 1 d . . .
H29 H -0.280(3) 1.289(2) 0.289(2) 0.068(9) Uiso 1 1 d . . .
C30 C -0.14685(19) 1.21264(14) 0.28540(12) 0.0317(4) Uani 1 1 d . . .
H30 H -0.088(2) 1.2599(18) 0.3119(16) 0.041(7) Uiso 1 1 d . . .
C31 C 0.50627(15) 0.88376(11) 0.38700(11) 0.0227(3) Uani 1 1 d . . .
H31 H 0.5538(18) 0.9140(14) 0.3495(13) 0.023(5) Uiso 1 1 d . . .
C32 C 0.53316(16) 0.89409(13) 0.47530(12) 0.0276(4) Uani 1 1 d . . .
H32 H 0.6020(19) 0.9356(15) 0.4982(14) 0.028(5) Uiso 1 1 d . . .
C33 C 0.46047(17) 0.84862(13) 0.53322(11) 0.0289(4) Uani 1 1 d . . .
H33 H 0.484(2) 0.8589(16) 0.5924(16) 0.034(6) Uiso 1 1 d . . .
C34 C 0.36036(16) 0.79279(12) 0.50383(11) 0.0242(3) Uani 1 1 d . . .
H34 H 0.3110(19) 0.7636(14) 0.5421(14) 0.025(5) Uiso 1 1 d . . .
C35 C 0.59913(16) 0.80289(15) 0.20059(12) 0.0275(3) Uani 1 1 d . . .
H35B H 0.631(2) 0.8539(19) 0.2281(17) 0.042(7) Uiso 1 1 d . . .
H35B H 0.608(2) 0.7562(19) 0.2405(18) 0.051(7) Uiso 1 1 d . . .
H35A H 0.638(2) 0.7909(19) 0.1506(18) 0.050(7) Uiso 1 1 d . . .
C36 C 0.41969(17) 0.91352(12) 0.10645(12) 0.0258(3) Uani 1 1 d . . .
H36C H 0.443(2) 0.9668(17) 0.1456(15) 0.034(6) Uiso 1 1 d . . .
H36B H 0.465(2) 0.9158(18) 0.0620(18) 0.047(7) Uiso 1 1 d . . .
H36A H 0.340(2) 0.9158(18) 0.0881(17) 0.043(7) Uiso 1 1 d . . .
C37 C 0.39260(14) 0.70095(11) 0.09185(11) 0.0217(3) Uani 1 1 d . . .
C38 C 0.38638(18) 0.61245(13) 0.12512(13) 0.0306(4) Uani 1 1 d . . .
H38 H 0.399(2) 0.6048(17) 0.1829(17) 0.041(7) Uiso 1 1 d . . .
C39 C 0.3598(2) 0.53350(15) 0.07077(17) 0.0436(5) Uani 1 1 d . . .
H39 H 0.364(2) 0.473(2) 0.0988(18) 0.053(8) Uiso 1 1 d . . .
C40 C 0.3412(2) 0.54097(17) -0.01806(17) 0.0472(6) Uani 1 1 d . . .
H40 H 0.324(3) 0.489(2) -0.0587(19) 0.058(8) Uiso 1 1 d . . .
C41 C 0.34701(19) 0.62702(17) -0.05285(14) 0.0392(5) Uani 1 1 d . . .
H41 H 0.331(2) 0.6308(18) -0.1131(18) 0.046(7) Uiso 1 1 d . . .
C42 C 0.37240(15) 0.70638(13) 0.00173(11) 0.0271(3) Uani 1 1 d . . .
H42 H 0.3724(18) 0.7681(14) -0.0255(13) 0.022(5) Uiso 1 1 d . . .
C43 C 0.04651(18) 0.66271(15) 0.48760(12) 0.0299(4) Uani 1 1 d . . .
H43C H 0.013(3) 0.613(2) 0.5170(19) 0.057(8) Uiso 1 1 d . . .
H43B H 0.088(3) 0.703(2) 0.533(2) 0.059(8) Uiso 1 1 d . . .
H43A H -0.014(3) 0.695(2) 0.4585(19) 0.058(8) Uiso 1 1 d . . .
C44 C 0.25125(19) 0.55366(15) 0.47260(15) 0.0335(4) Uani 1 1 d . . .
H44 H 0.295(2) 0.5882(18) 0.5163(17) 0.044(7) Uiso 1 1 d . . .
H44B H 0.209(2) 0.5027(18) 0.5005(17) 0.045(7) Uiso 1 1 d . . .
H44A H 0.296(2) 0.5283(19) 0.4374(19) 0.050(8) Uiso 1 1 d . . .
C45 C 0.06673(15) 0.54269(11) 0.32106(11) 0.0232(3) Uani 1 1 d . . .
C46 C 0.12946(18) 0.50009(12) 0.26134(13) 0.0293(4) Uani 1 1 d . . .
H46 H 0.210(2) 0.5109(15) 0.2653(14) 0.030(6) Uiso 1 1 d . . .
C47 C 0.0730(2) 0.43953(14) 0.19488(14) 0.0374(5) Uani 1 1 d . . .
H47 H 0.117(2) 0.4123(19) 0.1519(18) 0.052(8) Uiso 1 1 d . . .
C48 C -0.0476(2) 0.42075(15) 0.18704(15) 0.0426(5) Uani 1 1 d . . .
H48 H -0.085(2) 0.3808(18) 0.1438(17) 0.045(7) Uiso 1 1 d . . .
C49 C -0.1110(2) 0.46079(15) 0.24572(15) 0.0394(5) Uani 1 1 d . . .
H49 H -0.192(2) 0.4473(16) 0.2405(15) 0.037(6) Uiso 1 1 d . . .
C50 C -0.05458(17) 0.52054(13) 0.31254(13) 0.0295(4) Uani 1 1 d . . .
H50 H -0.104(2) 0.5451(17) 0.3502(16) 0.037(6) Uiso 1 1 d . . .
O1S O 0.4795(2) 0.48285(16) 0.3374(2) 0.0854(8) Uani 1 1 d . . .
C1S C 0.4939(4) 0.4026(4) 0.2915(3) 0.1136(17) Uani 1 1 d . . .
H1SA H 0.5657 0.3784 0.3163 0.136 Uiso 1 1 calc R . .
H1SB H 0.5031 0.4164 0.2301 0.136 Uiso 1 1 calc R . .
C2S C 0.3948(4) 0.3333(3) 0.2953(4) 0.137(2) Uani 1 1 d . . .
H2SA H 0.4063 0.2777 0.2613 0.206 Uiso 1 1 calc R . .
H2SB H 0.3236 0.3573 0.2711 0.206 Uiso 1 1 calc R . .
H2SC H 0.3874 0.3178 0.3559 0.206 Uiso 1 1 calc R . .
C3S C 0.5763(3) 0.5520(3) 0.3452(2) 0.0685(9) Uani 1 1 d . . .
C4S C 0.5577(3) 0.6215(2) 0.4097(3) 0.0811(12) Uani 1 1 d . . .
H4SA H 0.6244 0.6700 0.4156 0.122 Uiso 1 1 calc R . .
H4SB H 0.5498 0.5930 0.4658 0.122 Uiso 1 1 calc R . .
H4SC H 0.4862 0.6486 0.3914 0.122 Uiso 1 1 calc R . .
H3SB H 0.660(3) 0.515(2) 0.365(2) 0.083(11) Uiso 1 1 d . . .
H3SA H 0.601(5) 0.563(4) 0.269(4) 0.16(2) Uiso 1 1 d . . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zr1 Cl1 2.4130(4) . ?
Zr1 Cl2 2.4330(4) . ?
Zr1 C7 2.5029(15) . ?
Zr1 C5 2.5057(14) . ?
Zr1 C6 2.5126(16) . ?
Zr1 C4 2.5358(15) . ?
Zr1 C1 2.5475(14) . ?
Zr1 C8 2.5734(15) . ?
Zr1 C2 2.6156(15) . ?
Zr1 C10 2.6217(15) . ?
Zr1 C3 2.6399(15) . ?
Zr1 C9 2.6621(15) . ?
Si1 C15 1.8603(17) . ?
Si1 C16 1.8614(17) . ?
Si1 C1 1.8759(15) . ?
Si1 C17 1.8837(16) . ?
Si2 C24 1.8583(18) . ?
Si2 C23 1.8587(18) . ?
Si2 C4 1.8756(16) . ?
Si2 C25 1.8875(18) . ?
Si3 C35 1.8642(18) . ?
Si3 C36 1.8700(17) . ?
Si3 C6 1.8803(16) . ?
Si3 C37 1.8830(17) . ?
Si4 C43 1.859(2) . ?
Si4 C44 1.869(2) . ?
Si4 C8 1.8813(15) . ?
Si4 C45 1.8826(18) . ?
C1 C5 1.430(2) . ?
C1 C2 1.451(2) . ?
C2 C11 1.424(2) . ?
C2 C3 1.428(2) . ?
C3 C14 1.424(2) . ?
C3 C4 1.443(2) . ?
C4 C5 1.420(2) . ?
C6 C7 1.432(2) . ?
C6 C10 1.456(2) . ?
C7 C8 1.423(2) . ?
C8 C9 1.452(2) . ?
C9 C34 1.425(2) . ?
C9 C10 1.426(2) . ?
C10 C31 1.426(2) . ?
C11 C12 1.368(2) . ?
C12 C13 1.418(3) . ?
C13 C14 1.369(2) . ?
C17 C18 1.397(2) . ?
C17 C22 1.405(2) . ?
C18 C19 1.394(3) . ?
C19 C20 1.383(3) . ?
C20 C21 1.386(3) . ?
C21 C22 1.385(2) . ?
C25 C26 1.390(3) . ?
C25 C30 1.402(3) . ?
C26 C27 1.389(3) . ?
C27 C28 1.382(4) . ?
C28 C29 1.382(4) . ?
C29 C30 1.387(3) . ?
C31 C32 1.370(2) . ?
C32 C33 1.413(3) . ?
C33 C34 1.368(3) . ?
C37 C42 1.397(2) . ?
C37 C38 1.401(2) . ?
C38 C39 1.391(3) . ?
C39 C40 1.379(4) . ?
C40 C41 1.378(4) . ?
C41 C42 1.397(3) . ?
C45 C50 1.397(3) . ?
C45 C46 1.400(3) . ?
C46 C47 1.395(3) . ?
C47 C48 1.384(3) . ?
C48 C49 1.375(4) . ?
C49 C50 1.391(3) . ?
O1S C1S 1.384(5) . ?
O1S C3S 1.411(4) . ?
C1S C2S 1.444(7) . ?
C3S C4S 1.448(5) . ?
