#------------------------------------------------------------------------------
#$Date: 2016-03-21 06:34:44 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178521 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/25/4062531.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_4062531
_journal_name_full               Organometallics
_journal_paper_doi               10.1021/om030692a
_journal_year                    2004
_chemical_formula_sum            'C54 H54 B3 F15 Zr2'
_chemical_formula_weight         1202.84
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 114.05
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   21.6948(2)
_cell_length_b                   10.20500(10)
_cell_length_c                   24.4983(2)
_cell_measurement_temperature    150(2)
_cell_volume                     4952.97(8)
_diffrn_ambient_temperature      150(2)
_exptl_crystal_density_diffrn    1.613
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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_sg_symbol_H-M      'P 21/c'
_cod_database_code               4062531
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
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 0.253273(14) 0.81351(3) 0.241400(13) 0.01976(10) Uani 1 1 d . . .
Zr2 Zr 0.262445(14) 0.56839(3) 0.370624(12) 0.01830(10) Uani 1 1 d . . .
H H 0.2708(18) 0.699(3) 0.3123(17) 0.047(11) Uiso 1 1 d . . .
C1 C 0.1990(2) 0.9354(3) 0.29869(16) 0.0381(9) Uani 1 1 d . . .
H1 H 0.2031 0.9032 0.3364 0.046 Uiso 1 1 calc . . .
C2 C 0.2426(2) 1.0222(4) 0.2894(2) 0.0483(11) Uani 1 1 d . . .
H2 H 0.2821 1.0590 0.3195 0.058 Uiso 1 1 calc . . .
C3 C 0.2184(2) 1.0467(4) 0.2276(2) 0.0511(12) Uani 1 1 d . . .
H3 H 0.2386 1.1025 0.2085 0.061 Uiso 1 1 calc . . .
C4 C 0.1589(2) 0.9736(4) 0.19937(17) 0.0422(10) Uani 1 1 d . . .
H4 H 0.1313 0.9727 0.1577 0.051 Uiso 1 1 calc . . .
C5 C 0.14745(17) 0.9025(3) 0.24297(17) 0.0334(8) Uani 1 1 d . . .
H5 H 0.1115 0.8429 0.2363 0.040 Uiso 1 1 calc . . .
C6 C 0.37032(17) 0.8947(4) 0.27820(16) 0.0362(8) Uani 1 1 d . . .
H6 H 0.3829 0.9626 0.3073 0.043 Uiso 1 1 calc . . .
C7 C 0.34136(18) 0.9119(4) 0.21507(17) 0.0370(9) Uani 1 1 d . . .
H7 H 0.3312 0.9933 0.1945 0.044 Uiso 1 1 calc . . .
C8 C 0.33067(16) 0.7890(4) 0.18903(16) 0.0343(8) Uani 1 1 d . . .
H8 H 0.3123 0.7714 0.1473 0.041 Uiso 1 1 calc . . .
C9 C 0.35168(16) 0.6948(3) 0.23474(17) 0.0329(8) Uani 1 1 d . . .
H9 H 0.3492 0.6024 0.2293 0.039 Uiso 1 1 calc . . .
C10 C 0.37702(15) 0.7601(4) 0.28982(15) 0.0326(8) Uani 1 1 d . . .
H10 H 0.3954 0.7202 0.3282 0.039 Uiso 1 1 calc . . .
C11 C 0.30470(18) 0.3395(3) 0.38306(15) 0.0300(8) Uani 1 1 d . . .
H11 H 0.3277 0.3074 0.4227 0.036 Uiso 1 1 calc . . .
C12 C 0.33453(16) 0.4037(3) 0.34924(15) 0.0287(7) Uani 1 1 d . . .
H12 H 0.3812 0.4225 0.3619 0.034 Uiso 1 1 calc . . .
C13 C 0.28364(17) 0.4350(3) 0.29381(14) 0.0255(7) Uani 1 1 d . . .
H13 H 0.2898 0.4779 0.2620 0.031 Uiso 1 1 calc . . .
C14 C 0.22125(16) 0.3921(3) 0.29290(14) 0.0255(7) Uani 1 1 d . . .
H14 H 0.1781 0.4027 0.2609 0.031 Uiso 1 1 calc . . .
C15 C 0.23479(17) 0.3308(3) 0.34818(15) 0.0279(7) Uani 1 1 d . . .
H15 H 0.2025 0.2908 0.3598 0.034 Uiso 1 1 calc . . .
C16 C 0.34134(17) 0.5614(3) 0.47749(14) 0.0309(8) Uani 1 1 d . . .
H16 H 0.3557 0.4780 0.4954 0.037 Uiso 1 1 calc . . .
C17 C 0.37344(16) 0.6373(4) 0.44832(15) 0.0313(8) Uani 1 1 d . . .
H17 H 0.4128 0.6136 0.4427 0.038 Uiso 1 1 calc . . .
C18 C 0.33673(16) 0.7541(3) 0.42911(14) 0.0287(7) Uani 1 1 d . . .
H18 H 0.3476 0.8242 0.4091 0.034 Uiso 1 1 calc . . .
C19 C 0.28116(16) 0.7496(3) 0.44456(14) 0.0266(7) Uani 1 1 d . . .
H19 H 0.2473 0.8150 0.4358 0.032 Uiso 1 1 calc . . .
C20 C 0.28436(17) 0.6309(3) 0.47539(14) 0.0284(7) Uani 1 1 d . . .
H20 H 0.2536 0.6031 0.4917 0.034 Uiso 1 1 calc . . .
B1 B 0.17526(18) 0.6635(3) 0.15677(16) 0.0235(7) Uani 1 1 d . . .
H1A H 0.1983(16) 0.658(3) 0.2104(15) 0.032(9) Uiso 1 1 d . . .
H1B H 0.2018(16) 0.780(3) 0.1588(14) 0.031(9) Uiso 1 1 d . . .
C21 C 0.20304(17) 0.5590(3) 0.12427(15) 0.0262(7) Uani 1 1 d . . .
H21 H 0.2464(15) 0.556(3) 0.1342(13) 0.011(8) Uiso 1 1 d . . .
C22 C 0.18035(17) 0.6040(3) 0.05896(15) 0.0289(7) Uani 1 1 d . . .
H22A H 0.2024 0.6887 0.0586 0.035 Uiso 1 1 calc . . .
H22B H 0.1963 0.5393 0.0375 0.035 Uiso 1 1 calc . . .
C23 C 0.10361(17) 0.6205(4) 0.02468(14) 0.0310(8) Uani 1 1 d . . .
H23A H 0.0942 0.6634 -0.0141 0.037 Uiso 1 1 calc . . .
H23B H 0.0822 0.5328 0.0163 0.037 Uiso 1 1 calc . . .
C24 C 0.07185(17) 0.7022(3) 0.05924(14) 0.0288(7) Uani 1 1 d . . .
H24A H 0.0222 0.6936 0.0391 0.035 Uiso 1 1 calc . . .
H24B H 0.0831 0.7956 0.0571 0.035 Uiso 1 1 calc . . .
C25 C 0.09473(15) 0.6638(3) 0.12599(14) 0.0229(7) Uani 1 1 d . . .
H25 H 0.0749(14) 0.729(3) 0.1441(12) 0.011(7) Uiso 1 1 d . . .
C26 C 0.07008(16) 0.5266(3) 0.13506(15) 0.0309(8) Uani 1 1 d . . .
H26A H 0.0804 0.5156 0.1781 0.037 Uiso 1 1 calc . . .
H26B H 0.0204 0.5235 0.1131 0.037 Uiso 1 1 calc . . .
C27 C 0.10035(19) 0.4106(3) 0.11490(16) 0.0349(8) Uani 1 1 d . . .
H27A H 0.0922 0.3298 0.1333 0.042 Uiso 1 1 calc . . .
H27B H 0.0762 0.4013 0.0710 0.042 Uiso 1 1 calc . . .
C28 C 0.17585(19) 0.4212(3) 0.13043(15) 0.0312(8) Uani 1 1 d . . .
H28A H 0.1869 0.3596 0.1045 0.037 Uiso 1 1 calc . . .
H28B H 0.2006 0.3913 0.1722 0.037 Uiso 1 1 calc . . .
B2 B 0.13759(18) 0.5893(3) 0.35422(16) 0.0211(7) Uani 1 1 d . . .
H2A H 0.1872(13) 0.522(3) 0.3907(12) 0.006(7) Uiso 1 1 d . . .
H2B H 0.1697(15) 0.642(3) 0.3321(14) 0.023(8) Uiso 1 1 d . . .
C31 C 0.07689(15) 0.5037(3) 0.30859(14) 0.0226(7) Uani 1 1 d . . .
H31 H 0.0876(17) 0.453(3) 0.2872(16) 0.026(9) Uiso 1 1 d . . .
C32 C 0.02148(17) 0.5974(3) 0.26599(14) 0.0300(7) Uani 1 1 d . . .
H32A H 0.0395 0.6425 0.2398 0.036 Uiso 1 1 calc . . .
H32B H -0.0176 0.5441 0.2401 0.036 Uiso 1 1 calc . . .
C33 C -0.00332(17) 0.7011(3) 0.29747(15) 0.0317(8) Uani 1 1 d . . .
H33A H -0.0296 0.7680 0.2678 0.038 Uiso 1 1 calc . . .
H33B H -0.0341 0.6590 0.3129 0.038 Uiso 1 1 calc . . .
C34 C 0.05340(17) 0.7695(3) 0.34923(16) 0.0304(8) Uani 1 1 d . . .
H34A H 0.0332 0.8188 0.3727 0.037 Uiso 1 1 calc . . .
H34B H 0.0751 0.8340 0.3325 0.037 Uiso 1 1 calc . . .
C35 C 0.10865(16) 0.6776(3) 0.39208(15) 0.0241(7) Uani 1 1 d . . .
H35 H 0.1400(16) 0.730(3) 0.4214(14) 0.022(8) Uiso 1 1 d . . .
C36 C 0.08373(18) 0.5848(3) 0.42865(15) 0.0301(8) Uani 1 1 d . . .
H36A H 0.1233 0.5402 0.4591 0.036 Uiso 1 1 calc . . .
H36B H 0.0625 0.6382 0.4501 0.036 Uiso 1 1 calc . . .
C37 C 0.03302(17) 0.4803(3) 0.39186(15) 0.0286(7) Uani 1 1 d . . .
H37A H 0.0289 0.4134 0.4194 0.034 Uiso 1 1 calc . . .
H37B H -0.0118 0.5219 0.3711 0.034 Uiso 1 1 calc . . .
C38 C 0.05212(17) 0.4119(3) 0.34535(15) 0.0280(7) Uani 1 1 d . . .
H38A H 0.0123 0.3631 0.3175 0.034 Uiso 1 1 calc . . .
H38B H 0.0880 0.3471 0.3661 0.034 Uiso 1 1 calc . . .
B3 B 0.38305(18) 1.2165(3) 0.55713(16) 0.0221(7) Uani 1 1 d . . .
H3A H 0.3999(15) 1.276(3) 0.5226(14) 0.026(9) Uiso 1 1 d . . .
C41 C 0.30028(16) 1.2153(3) 0.52766(14) 0.0233(7) Uani 1 1 d . . .
C42 C 0.25852(17) 1.2932(3) 0.54421(14) 0.0271(7) Uani 1 1 d . . .
F42 F 0.28470(10) 1.3823(2) 0.58912(9) 0.0394(5) Uani 1 1 d . . .
C43 C 0.18852(17) 1.2877(3) 0.51896(16) 0.0307(8) Uani 1 1 d . . .
F43 F 0.15208(10) 1.3617(2) 0.54005(9) 0.0421(5) Uani 1 1 d . . .
C44 C 0.15653(16) 1.2015(3) 0.47247(15) 0.0295(8) Uani 1 1 d . . .
F44 F 0.08937(9) 1.1880(2) 0.44914(10) 0.0416(5) Uani 1 1 d . . .
C45 C 0.19522(16) 1.1265(3) 0.45177(15) 0.0277(7) Uani 1 1 d . . .
F45 F 0.16475(10) 1.0425(2) 0.40640(9) 0.0393(5) Uani 1 1 d . . .
C46 C 0.26469(15) 1.1357(3) 0.47919(14) 0.0235(7) Uani 1 1 d . . .
F46 F 0.29876(9) 1.05928(17) 0.45523(8) 0.0287(4) Uani 1 1 d . . .
C51 C 0.41804(15) 1.0705(3) 0.56627(13) 0.0212(6) Uani 1 1 d . . .
C52 C 0.39202(15) 0.9519(3) 0.57544(13) 0.0215(6) Uani 1 1 d . . .
F52 F 0.33077(9) 0.94863(17) 0.57754(9) 0.0287(4) Uani 1 1 d . . .
C53 C 0.42510(16) 0.8333(3) 0.58374(13) 0.0232(7) Uani 1 1 d . . .
F53 F 0.39735(10) 0.72361(17) 0.59384(8) 0.0316(4) Uani 1 1 d . . .
C54 C 0.48791(16) 0.8279(3) 0.58277(14) 0.0261(7) Uani 1 1 d . . .
F54 F 0.52048(10) 0.71310(18) 0.58922(9) 0.0381(5) Uani 1 1 d . . .
C55 C 0.51766(15) 0.9425(3) 0.57558(14) 0.0258(7) Uani 1 1 d . . .
F55 F 0.58064(10) 0.94020(19) 0.57689(10) 0.0383(5) Uani 1 1 d . . .
C56 C 0.48272(15) 1.0592(3) 0.56788(14) 0.0230(7) Uani 1 1 d . . .
F56 F 0.51560(9) 1.16752(18) 0.56166(9) 0.0328(5) Uani 1 1 d . . .
C61 C 0.41728(15) 1.2903(3) 0.62211(14) 0.0225(6) Uani 1 1 d . . .
C62 C 0.40270(16) 1.2571(3) 0.67079(14) 0.0247(7) Uani 1 1 d . . .
F62 F 0.35632(10) 1.16326(18) 0.66431(9) 0.0327(4) Uani 1 1 d . . .
C63 C 0.43174(17) 1.3178(3) 0.72593(14) 0.0283(7) Uani 1 1 d . . .
F63 F 0.41147(11) 1.28720(19) 0.76997(9) 0.0383(5) Uani 1 1 d . . .
C64 C 0.47928(17) 1.4134(3) 0.73528(15) 0.0292(8) Uani 1 1 d . . .
F64 F 0.50834(10) 1.4725(2) 0.78863(8) 0.0409(5) Uani 1 1 d . . .
C65 C 0.49604(16) 1.4492(3) 0.68892(15) 0.0279(7) Uani 1 1 d . . .
F65 F 0.54332(10) 1.54173(19) 0.69818(9) 0.0395(5) Uani 1 1 d . . .
C66 C 0.46522(16) 1.3889(3) 0.63423(14) 0.0249(7) Uani 1 1 d . . .
F66 F 0.48507(10) 1.42979(18) 0.59142(9) 0.0342(5) Uani 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 C7 2.466(3) . ?
Zr1 C6 2.466(3) . ?
Zr1 C3 2.478(4) . ?
Zr1 C5 2.484(3) . ?
Zr1 C2 2.489(4) . ?
Zr1 C4 2.490(3) . ?
Zr1 C1 2.500(3) . ?
Zr1 C8 2.507(3) . ?
Zr1 C10 2.513(3) . ?
Zr1 C9 2.517(3) . ?
Zr1 B1 2.578(4) . ?
Zr1 H 2.00(4) . ?
Zr1 H1A 1.95(3) . ?
Zr1 H1B 1.90(3) . ?
Zr2 C16 2.477(3) . ?
Zr2 C11 2.482(3) . ?
Zr2 C17 2.486(3) . ?
Zr2 C12 2.492(3) . ?
Zr2 C20 2.495(3) . ?
Zr2 C19 2.503(3) . ?
Zr2 C15 2.504(3) . ?
Zr2 C14 2.505(3) . ?
Zr2 C13 2.512(3) . ?
Zr2 C18 2.522(3) . ?
Zr2 B2 2.580(4) . ?
Zr2 H 2.01(4) . ?
Zr2 H2A 1.95(3) . ?
Zr2 H2B 1.99(3) . ?
C1 C2 1.382(6) . ?
C1 C5 1.408(5) . ?
C1 H1 0.9500 . ?
C2 C3 1.409(6) . ?
C2 H2 0.9500 . ?
C3 C4 1.405(6) . ?
C3 H3 0.9500 . ?
C4 C5 1.395(5) . ?
C4 H4 0.9500 . ?
C5 H5 0.9500 . ?
C6 C10 1.399(5) . ?
C6 C7 1.423(5) . ?
C6 H6 0.9500 . ?
C7 C8 1.383(5) . ?
C7 H7 0.9500 . ?
C8 C9 1.404(5) . ?
C8 H8 0.9500 . ?
C9 C10 1.401(5) . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?
C11 C12 1.404(5) . ?
C11 C15 1.408(5) . ?
C11 H11 0.9500 . ?
C12 C13 1.394(5) . ?
C12 H12 0.9500 . ?
C13 C14 1.414(4) . ?
C13 H13 0.9500 . ?
C14 C15 1.410(5) . ?
C14 H14 0.9500 . ?
C15 H15 0.9500 . ?
C16 C20 1.408(5) . ?
C16 C17 1.415(5) . ?
C16 H16 0.9500 . ?
C17 C18 1.404(5) . ?
C17 H17 0.9500 . ?
C18 C19 1.404(5) . ?
C18 H18 0.9500 . ?
C19 C20 1.415(5) . ?
C19 H19 0.9500 . ?
C20 H20 0.9500 . ?
B1 C21 1.590(5) . ?
B1 C25 1.596(5) . ?
B1 H1A 1.20(3) . ?
B1 H1B 1.31(3) . ?
C21 C22 1.540(5) . ?
C21 C28 1.556(5) . ?
C21 H21 0.87(3) . ?
C22 C23 1.538(5) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C24 1.537(5) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 C25 1.553(4) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 C26 1.546(5) . ?
C25 H25 0.99(3) . ?
C26 C27 1.530(5) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 C28 1.527(5) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
B2 C35 1.594(5) . ?
B2 C31 1.596(5) . ?
B2 H2A 1.28(3) . ?
B2 H2B 1.17(3) . ?
C31 C38 1.540(5) . ?
C31 C32 1.558(4) . ?
C31 H31 0.84(4) . ?
C32 C33 1.530(5) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 C34 1.529(5) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 C35 1.547(5) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 C36 1.545(5) . ?
C35 H35 0.93(3) . ?
C36 C37 1.534(5) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C37 C38 1.530(5) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
B3 C61 1.640(5) . ?
B3 C41 1.640(5) . ?
B3 C51 1.646(4) . ?
B3 H3A 1.21(3) . ?
C41 C42 1.384(5) . ?
C41 C46 1.385(4) . ?
C42 F42 1.360(4) . ?
C42 C43 1.388(5) . ?
C43 F43 1.340(4) . ?
C43 C44 1.381(5) . ?
C44 F44 1.338(4) . ?
C44 C45 1.377(5) . ?
C45 F45 1.345(4) . ?
C45 C46 1.381(4) . ?
C46 F46 1.361(4) . ?
C51 C52 1.392(4) . ?
C51 C56 1.392(4) . ?
C52 F52 1.351(3) . ?
C52 C53 1.379(4) . ?
C53 F53 1.341(3) . ?
C53 C54 1.374(5) . ?
C54 F54 1.344(3) . ?
C54 C55 1.381(5) . ?
C55 F55 1.354(4) . ?
C55 C56 1.382(4) . ?
C56 F56 1.358(3) . ?
C61 C66 1.389(4) . ?
C61 C62 1.395(4) . ?
C62 F62 1.351(4) . ?
C62 C63 1.382(5) . ?
C63 F63 1.357(4) . ?
C63 C64 1.370(5) . ?
C64 F64 1.341(4) . ?
C64 C65 1.375(5) . ?
C65 F65 1.344(4) . ?
C65 C66 1.375(4) . ?
C66 F66 1.352(4) . ?
