#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/11/17/4111732.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_4111732
loop_
_publ_author_name
'Yuzhong Wang'
'Brandon Quillian'
'Xiao-Juan Yang'
'Pingrong Wei'
'Zhongfang Chen'
'Chaitanya S. Wannere'
'Paul V. R. Schleyer'
'Gregory H. Robinson'
_publ_section_title
;
 A Metallocene-Complexed Dibismuthene: Cp2Zr(BiR)2 (Cp = C5H5; R =
 C6H3-2,6-Mes2)
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              7672
_journal_page_last               7673
_journal_paper_doi               10.1021/ja051704h
_journal_volume                  127
_journal_year                    2005
_chemical_formula_sum            'C61.5 H64 Bi2 Zr'
_chemical_formula_weight         1312.31
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     patterson
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                97.506(5)
_cell_angle_beta                 100.016(6)
_cell_angle_gamma                111.150(3)
_cell_formula_units_Z            2
_cell_length_a                   11.380(3)
_cell_length_b                   12.774(3)
_cell_length_c                   20.598(6)
_cell_measurement_temperature    273(2)
_cell_volume                     2688.4(12)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.946
_diffrn_measured_fraction_theta_max 0.946
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0326
_diffrn_reflns_av_sigmaI/netI    0.0634
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            15576
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.75
_exptl_absorpt_coefficient_mu    6.756
_exptl_absorpt_correction_T_max  1.0
_exptl_absorpt_correction_T_min  0.289309
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.621
_exptl_crystal_F_000             1278
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.241
_refine_diff_density_min         -0.814
_refine_diff_density_rms         0.101
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     586
_refine_ls_number_reflns         8960
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.001
_refine_ls_R_factor_all          0.0767
_refine_ls_R_factor_gt           0.0453
_refine_ls_shift/su_max          0.011
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0409P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0841
_refine_ls_wR_factor_ref         0.0935
_reflns_number_gt                6195
_reflns_number_total             8960
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja051704hsi20050415_032955.cif
_cod_data_source_block           j
_cod_original_cell_volume        2688.6(12)
_cod_original_formula_sum        'C61.50 H64 Bi2 Zr'
_cod_database_code               4111732
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
Bi1 Bi 0.65791(3) 0.11186(3) 0.300438(13) 0.05460(11) Uani 1 1 d .
Bi2 Bi 0.57909(3) 0.29256(3) 0.234196(14) 0.05540(11) Uani 1 1 d .
Zr1 Zr 0.82295(8) 0.25869(6) 0.22221(4) 0.0534(2) Uani 1 1 d .
C1 C 0.7409(8) 0.1837(7) 0.4158(4) 0.058(2) Uani 1 1 d .
C2 C 0.7225(8) 0.2719(9) 0.4573(4) 0.072(3) Uani 1 1 d .
C3 C 0.7778(10) 0.2949(10) 0.5275(4) 0.093(3) Uani 1 1 d .
H3A H 0.7659 0.3511 0.5560 0.111 Uiso 1 1 calc R
C4 C 0.8482(12) 0.2374(12) 0.5550(5) 0.113(4) Uani 1 1 d .
H4A H 0.8857 0.2571 0.6011 0.135 Uiso 1 1 calc R
C5 C 0.8634(11) 0.1512(10) 0.5151(5) 0.095(4) Uani 1 1 d .
H5A H 0.9103 0.1118 0.5341 0.114 Uiso 1 1 calc R
C6 C 0.8083(9) 0.1220(8) 0.4453(4) 0.070(3) Uani 1 1 d .
C7 C 0.6421(9) 0.3373(8) 0.4350(4) 0.061(2) Uani 1 1 d .
C8 C 0.7016(10) 0.4553(8) 0.4416(4) 0.073(3) Uani 1 1 d .
C9 C 0.6242(9) 0.5165(8) 0.4267(4) 0.070(2) Uani 1 1 d .
H9A H 0.6631 0.5954 0.4305 0.084 Uiso 1 1 calc R
C10 C 0.4901(10) 0.4613(9) 0.4064(4) 0.074(3) Uani 1 1 d .
C11 C 0.4323(9) 0.3464(9) 0.4004(4) 0.073(3) Uani 1 1 d .
H11A H 0.3424 0.3102 0.3863 0.087 Uiso 1 1 calc R
C12 C 0.5056(9) 0.2811(8) 0.4151(4) 0.066(2) Uani 1 1 d .
C13 C 0.8464(9) 0.5274(8) 0.4683(4) 0.082(3) Uani 1 1 d .
H13A H 0.8912 0.4779 0.4772 0.123 Uiso 1 1 calc R
H13B H 0.8604 0.5805 0.5092 0.123 Uiso 1 1 calc R
H13C H 0.8788 0.5691 0.4353 0.123 Uiso 1 1 calc R
C14 C 0.4063(11) 0.5328(9) 0.3922(5) 0.099(4) Uani 1 1 d .
H14A H 0.3161 0.4826 0.3796 0.148 Uiso 1 1 calc R
H14B H 0.4285 0.5706 0.3561 0.148 Uiso 1 1 calc R
H14C H 0.4227 0.5891 0.4320 0.148 Uiso 1 1 calc R
C15 C 0.4390(9) 0.1543(8) 0.4123(5) 0.078(3) Uani 1 1 d .
H15A H 0.5031 0.1230 0.4238 0.117 Uiso 1 1 calc R
H15B H 0.3868 0.1163 0.3676 0.117 Uiso 1 1 calc R
H15C H 0.3848 0.1428 0.4438 0.117 Uiso 1 1 calc R
C16 C 0.8197(10) 0.0193(9) 0.4057(5) 0.073(3) Uani 1 1 d .
C17 C 0.7193(11) -0.0893(10) 0.3922(5) 0.089(3) Uani 1 1 d .
C18 C 0.7285(16) -0.1885(10) 0.3564(6) 0.119(5) Uani 1 1 d .
H18A H 0.6593 -0.2597 0.3456 0.143 Uiso 1 1 calc R
C19 C 0.8416(14) -0.1756(12) 0.3386(6) 0.097(4) Uani 1 1 d .
C20 C 0.9412(11) -0.0715(10) 0.3534(5) 0.085(3) Uani 1 1 d .
H20A H 1.0183 -0.0655 0.3416 0.102 Uiso 1 1 calc R
C21 C 0.9315(11) 0.0281(8) 0.3863(5) 0.071(3) Uani 1 1 d .
C22 C 0.5905(13) -0.1007(11) 0.4156(7) 0.131(5) Uani 1 1 d .
H22A H 0.5312 -0.1798 0.4041 0.197 Uiso 1 1 calc R
H22B H 0.5511 -0.0558 0.3934 0.197 Uiso 1 1 calc R
H22C H 0.6111 -0.0735 0.4635 0.197 Uiso 1 1 calc R
C23 C 0.8535(13) -0.2840(10) 0.3044(6) 0.148(6) Uani 1 1 d .
H23A H 0.9377 -0.2641 0.2951 0.223 Uiso 1 1 calc R
H23B H 0.7880 -0.3182 0.2629 0.223 Uiso 1 1 calc R
H23C H 0.8422 -0.3376 0.3337 0.223 Uiso 1 1 calc R
C24 C 1.0506(11) 0.1392(9) 0.4049(6) 0.108(4) Uani 1 1 d .
H24A H 1.0302 0.1999 0.4260 0.163 Uiso 1 1 calc R
H24B H 1.0786 0.1575 0.3649 0.163 Uiso 1 1 calc R
H24C H 1.1189 0.1308 0.4356 0.163 Uiso 1 1 calc R
C25 C 0.4127(8) 0.1988(7) 0.1386(4) 0.055(2) Uani 1 1 d .
C26 C 0.3222(9) 0.0819(7) 0.1190(4) 0.064(2) Uani 1 1 d .
C27 C 0.2269(10) 0.0445(8) 0.0589(4) 0.087(3) Uani 1 1 d .
H27A H 0.1682 -0.0316 0.0469 0.104 Uiso 1 1 calc R
C28 C 0.2176(12) 0.1194(9) 0.0159(5) 0.108(4) Uani 1 1 d .
H28A H 0.1557 0.0928 -0.0249 0.130 Uiso 1 1 calc R
C29 C 0.3020(12) 0.2330(9) 0.0353(5) 0.105(4) Uani 1 1 d .
H29A H 0.2954 0.2836 0.0076 0.126 Uiso 1 1 calc R
C30 C 0.3978(9) 0.2740(7) 0.0960(4) 0.063(2) Uani 1 1 d .
C31 C 0.3216(9) -0.0040(7) 0.1627(4) 0.065(2) Uani 1 1 d .
C32 C 0.2713(9) -0.0002(7) 0.2197(4) 0.067(2) Uani 1 1 d .
C33 C 0.2645(10) -0.0831(8) 0.2578(4) 0.076(3) Uani 1 1 d .
H33A H 0.2369 -0.0771 0.2975 0.091 Uiso 1 1 calc R
C34 C 0.2975(10) -0.1743(7) 0.2382(5) 0.078(3) Uani 1 1 d .
C35 C 0.3458(9) -0.1769(8) 0.1816(5) 0.071(3) Uani 1 1 d .
H35A H 0.3740 -0.2348 0.1694 0.086 Uiso 1 1 calc R
C36 C 0.3537(9) -0.0956(7) 0.1424(4) 0.066(2) Uani 1 1 d .
C37 C 0.2242(10) 0.0950(9) 0.2395(5) 0.088(3) Uani 1 1 d .
H37A H 0.2362 0.1444 0.2077 0.132 Uiso 1 1 calc R
H37B H 0.2731 0.1389 0.2838 0.132 Uiso 1 1 calc R
H37C H 0.1338 0.0613 0.2393 0.132 Uiso 1 1 calc R
C38 C 0.2829(13) -0.2658(9) 0.2808(5) 0.113(4) Uani 1 1 d .
H38A H 0.2487 -0.2475 0.3182 0.170 Uiso 1 1 calc R
H38B H 0.3662 -0.2677 0.2974 0.170 Uiso 1 1 calc R
H38C H 0.2248 -0.3395 0.2536 0.170 Uiso 1 1 calc R
C39 C 0.3930(11) -0.1141(8) 0.0765(4) 0.093(3) Uani 1 1 d .
H39A H 0.3962 -0.0515 0.0546 0.140 Uiso 1 1 calc R
H39B H 0.3305 -0.1848 0.0477 0.140 Uiso 1 1 calc R
H39C H 0.4769 -0.1177 0.0854 0.140 Uiso 1 1 calc R
C40 C 0.4788(8) 0.4000(7) 0.1132(4) 0.055(2) Uani 1 1 d .
C41 C 0.5804(9) 0.4492(8) 0.0840(4) 0.066(2) Uani 1 1 d .
C42 C 0.6515(10) 0.5707(8) 0.0995(4) 0.080(3) Uani 1 1 d .
H42A H 0.7203 0.6032 0.0801 0.096 Uiso 1 1 calc R
C43 C 0.6177(12) 0.6397(8) 0.1436(5) 0.085(3) Uani 1 1 d .
C44 C 0.5180(12) 0.5924(8) 0.1717(5) 0.087(3) Uani 1 1 d .
H44A H 0.4973 0.6404 0.2015 0.105 Uiso 1 1 calc R
C45 C 0.4416(10) 0.4702(8) 0.1574(4) 0.070(3) Uani 1 1 d .
C46 C 0.6189(11) 0.3791(9) 0.0328(5) 0.096(3) Uani 1 1 d .
H46A H 0.5652 0.2991 0.0268 0.144 Uiso 1 1 calc R
H46B H 0.7082 0.3911 0.0488 0.144 Uiso 1 1 calc R
H46C H 0.6077 0.4026 -0.0094 0.144 Uiso 1 1 calc R
C47 C 0.6923(14) 0.7702(8) 0.1578(6) 0.130(5) Uani 1 1 d .
H47A H 0.6585 0.8065 0.1894 0.195 Uiso 1 1 calc R
H47B H 0.6824 0.7969 0.1165 0.195 Uiso 1 1 calc R
H47C H 0.7826 0.7890 0.1764 0.195 Uiso 1 1 calc R
C48 C 0.3310(11) 0.4256(10) 0.1894(6) 0.107(4) Uani 1 1 d .
H48A H 0.3230 0.4886 0.2166 0.160 Uiso 1 1 calc R
H48B H 0.3462 0.3750 0.2174 0.160 Uiso 1 1 calc R
H48C H 0.2523 0.3843 0.1551 0.160 Uiso 1 1 calc R
C49 C 1.0260(12) 0.4283(9) 0.2389(6) 0.099(4) Uani 1 1 d .
H49A H 1.0778 0.4480 0.2056 0.119 Uiso 1 1 calc R
C50 C 1.0430(10) 0.3667(10) 0.2869(6) 0.092(3) Uani 1 1 d .
H50A H 1.1102 0.3354 0.2926 0.111 Uiso 1 1 calc R
C51 C 0.9689(11) 0.3732(9) 0.3340(5) 0.088(3) Uani 1 1 d .
H51A H 0.9744 0.3471 0.3766 0.105 Uiso 1 1 calc R
C52 C 0.8997(10) 0.4367(9) 0.3125(6) 0.090(3) Uani 1 1 d .
H52A H 0.8448 0.4617 0.3370 0.108 Uiso 1 1 calc R
C53 C 0.9366(13) 0.4734(8) 0.2539(7) 0.106(4) Uani 1 1 d .
H53A H 0.9117 0.5280 0.2315 0.128 Uiso 1 1 calc R
C54 C 0.8439(14) 0.0826(10) 0.1650(5) 0.096(4) Uani 1 1 d .
H54A H 0.8786 0.0333 0.1875 0.115 Uiso 1 1 calc R
C55 C 0.9154(11) 0.1760(10) 0.1384(5) 0.089(3) Uani 1 1 d .
H55A H 1.0078 0.2012 0.1388 0.106 Uiso 1 1 calc R
C56 C 0.8273(13) 0.2144(10) 0.1026(5) 0.093(3) Uani 1 1 d .
H56A H 0.8476 0.2699 0.0733 0.112 Uiso 1 1 calc R
C57 C 0.7022(11) 0.1450(8) 0.1072(4) 0.073(3) Uani 1 1 d .
H57A H 0.6205 0.1443 0.0819 0.088 Uiso 1 1 calc R
C58 C 0.7149(11) 0.0642(7) 0.1456(4) 0.067(3) Uani 1 1 d .
H58A H 0.6427 -0.0005 0.1525 0.081 Uiso 1 1 calc R
C59 C 1.069(5) 0.431(4) 0.019(2) 0.28(3) Uani 1 1 d .
H59A H 1.1193 0.3897 0.0327 0.341 Uiso 1 1 calc R
C60 C 0.919(3) 0.475(5) -0.0576(18) 0.24(2) Uani 1 1 d .
H60A H 0.8650 0.4554 -0.1007 0.289 Uiso 1 1 calc R
C61 C 0.983(3) 0.395(3) -0.0394(17) 0.23(2) Uani 1 1 d .
C62 C 0.982(4) 0.301(3) -0.068(2) 0.24(3) Uani 0.50 1 d P
H62A H 1.0367 0.2771 -0.0372 0.354 Uiso 0.50 1 calc PR
H62B H 1.0136 0.3102 -0.1076 0.354 Uiso 0.50 1 calc PR
H62C H 0.8949 0.2437 -0.0794 0.354 Uiso 0.50 1 calc PR
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zr Zr -2.9673 0.5597 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Bi Bi -4.1077 10.2566 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
C1 Bi1 Zr1 111.0(2) .
C1 Bi1 Bi2 109.3(2) .
Zr1 Bi1 Bi2 58.59(2) .
C25 Bi2 Zr1 112.2(2) .
C25 Bi2 Bi1 109.54(18) .
Zr1 Bi2 Bi1 58.147(18) .
C50 Zr1 C49 32.7(4) .
C50 Zr1 C56 108.1(4) .
C49 Zr1 C56 88.2(4) .
C50 Zr1 C55 87.0(4) .
C49 Zr1 C55 82.7(4) .
C56 Zr1 C55 33.0(3) .
C50 Zr1 C57 139.9(4) .
C49 Zr1 C57 120.3(4) .
C56 Zr1 C57 33.0(3) .
C55 Zr1 C57 54.5(3) .
C50 Zr1 C58 132.3(4) .
C49 Zr1 C58 136.4(4) .
C56 Zr1 C58 54.4(3) .
C55 Zr1 C58 53.8(3) .
C57 Zr1 C58 32.9(3) .
C50 Zr1 C52 53.8(4) .
C49 Zr1 C52 54.6(4) .
C56 Zr1 C52 136.1(4) .
C55 Zr1 C52 136.7(4) .
C57 Zr1 C52 151.5(4) .
C58 Zr1 C52 168.6(4) .
C50 Zr1 C53 53.6(4) .
C49 Zr1 C53 32.6(4) .
C56 Zr1 C53 103.1(5) .
C55 Zr1 C53 111.0(5) .
C57 Zr1 C53 125.5(4) .
C58 Zr1 C53 157.0(4) .
C52 Zr1 C53 33.0(3) .
C50 Zr1 C54 100.5(4) .
C49 Zr1 C54 110.3(5) .
C56 Zr1 C54 54.7(4) .
C55 Zr1 C54 33.0(3) .
C57 Zr1 C54 54.2(3) .
C58 Zr1 C54 31.8(3) .
C52 Zr1 C54 152.6(4) .
C53 Zr1 C54 142.0(5) .
C50 Zr1 C51 33.2(3) .
C49 Zr1 C51 54.9(4) .
C56 Zr1 C51 140.7(4) .
C55 Zr1 C51 118.6(4) .
C57 Zr1 C51 173.0(4) .
C58 Zr1 C51 145.9(4) .
C52 Zr1 C51 32.0(3) .
C53 Zr1 C51 54.0(4) .
C54 Zr1 C51 121.1(4) .
C50 Zr1 Bi1 112.4(3) .
C49 Zr1 Bi1 141.0(3) .
C56 Zr1 Bi1 129.1(3) .
C55 Zr1 Bi1 121.1(3) .
C57 Zr1 Bi1 98.5(3) .
C58 Zr1 Bi1 75.5(2) .
C52 Zr1 Bi1 93.3(3) .
C53 Zr1 Bi1 125.5(4) .
C54 Zr1 Bi1 88.1(3) .
C51 Zr1 Bi1 86.1(3) .
C50 Zr1 Bi2 129.6(3) .
C49 Zr1 Bi2 119.2(3) .
C56 Zr1 Bi2 110.5(3) .
C55 Zr1 Bi2 140.7(3) .
C57 Zr1 Bi2 86.5(2) .
C58 Zr1 Bi2 96.8(3) .
C52 Zr1 Bi2 75.8(3) .
C53 Zr1 Bi2 86.7(3) .
C54 Zr1 Bi2 128.1(3) .
C51 Zr1 Bi2 100.3(3) .
Bi1 Zr1 Bi2 63.27(2) .
C6 C1 C2 119.7(7) .
C6 C1 Bi1 111.8(6) .
C2 C1 Bi1 128.3(6) .
C3 C2 C1 117.0(9) .
C3 C2 C7 116.4(8) .
C1 C2 C7 126.4(7) .
C4 C3 C2 122.5(10) .
C5 C4 C3 120.3(8) .
C4 C5 C6 120.2(9) .
C1 C6 C5 120.2(9) .
C1 C6 C16 122.9(7) .
C5 C6 C16 116.8(8) .
C8 C7 C12 120.5(8) .
C8 C7 C2 119.3(9) .
C12 C7 C2 119.8(9) .
C7 C8 C9 118.7(9) .
C7 C8 C13 125.5(9) .
C9 C8 C13 115.7(8) .
C10 C9 C8 121.0(9) .
C11 C10 C9 120.1(9) .
C11 C10 C14 120.2(10) .
C9 C10 C14 119.7(9) .
C10 C11 C12 121.1(9) .
C7 C12 C11 118.6(9) .
C7 C12 C15 121.1(9) .
C11 C12 C15 120.3(9) .
C21 C16 C17 118.2(11) .
C21 C16 C6 121.2(10) .
C17 C16 C6 120.5(10) .
C18 C17 C16 121.8(12) .
C18 C17 C22 119.7(12) .
C16 C17 C22 118.5(11) .
C17 C18 C19 117.8(13) .
C20 C19 C18 120.8(13) .
C20 C19 C23 121.8(13) .
C18 C19 C23 117.3(13) .
C19 C20 C21 121.9(11) .
C16 C21 C20 119.4(10) .
C16 C21 C24 122.2(9) .
C20 C21 C24 118.2(10) .
C26 C25 C30 117.3(7) .
C26 C25 Bi2 130.3(5) .
C30 C25 Bi2 112.3(5) .
C27 C26 C25 120.2(8) .
C27 C26 C31 117.5(8) .
C25 C26 C31 122.2(7) .
C26 C27 C28 121.5(9) .
C29 C28 C27 118.7(8) .
C28 C29 C30 121.3(9) .
C29 C30 C25 120.8(8) .
C29 C30 C40 116.3(7) .
C25 C30 C40 122.8(7) .
C36 C31 C32 119.2(8) .
C36 C31 C26 120.7(8) .
C32 C31 C26 119.5(8) .
C31 C32 C33 119.3(9) .
C31 C32 C37 119.9(8) .
C33 C32 C37 120.8(9) .
C34 C33 C32 121.7(9) .
C33 C34 C35 117.8(9) .
C33 C34 C38 119.4(10) .
C35 C34 C38 122.7(9) .
C34 C35 C36 121.8(9) .
C31 C36 C35 119.8(9) .
C31 C36 C39 122.5(8) .
C35 C36 C39 117.7(8) .
C41 C40 C45 120.2(8) .
C41 C40 C30 122.3(8) .
C45 C40 C30 117.4(8) .
C40 C41 C42 120.5(8) .
C40 C41 C46 122.5(9) .
C42 C41 C46 117.0(9) .
C43 C42 C41 119.8(10) .
C44 C43 C42 120.0(10) .
C44 C43 C47 121.0(11) .
C42 C43 C47 119.0(11) .
C43 C44 C45 122.8(10) .
C44 C45 C40 116.7(10) .
C44 C45 C48 119.2(9) .
C40 C45 C48 124.1(9) .
C50 C49 C53 106.7(12) .
C50 C49 Zr1 71.6(6) .
C53 C49 Zr1 75.6(7) .
C49 C50 C51 110.9(11) .
C49 C50 Zr1 75.8(7) .
C51 C50 Zr1 76.8(6) .
C52 C51 C50 106.3(11) .
C52 C51 Zr1 74.4(5) .
C50 C51 Zr1 70.0(5) .
C51 C52 C53 108.2(11) .
C51 C52 Zr1 73.5(5) .
C53 C52 Zr1 73.6(5) .
C52 C53 C49 107.8(12) .
C52 C53 Zr1 73.4(6) .
C49 C53 Zr1 71.8(6) .
C58 C54 C55 107.7(10) .
C58 C54 Zr1 73.9(6) .
C55 C54 Zr1 72.5(6) .
C56 C55 C54 108.1(11) .
C56 C55 Zr1 73.0(6) .
C54 C55 Zr1 74.5(6) .
C55 C56 C57 107.5(10) .
C55 C56 Zr1 74.0(5) .
C57 C56 Zr1 73.8(5) .
C58 C57 C56 107.5(9) .
C58 C57 Zr1 74.6(4) .
C56 C57 Zr1 73.1(5) .
C54 C58 C57 109.2(10) .
C54 C58 Zr1 74.3(5) .
C57 C58 Zr1 72.5(4) .
C60 C59 C61 117(4) 2_765
C59 C60 C61 127(3) 2_765
C62 C61 C59 108(6) .
C62 C61 C60 136(5) .
C59 C61 C60 116(3) .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Bi1 C1 2.324(7) .
Bi1 Zr1 2.9903(10) .
Bi1 Bi2 3.1442(7) .
Bi2 C25 2.312(7) .
Bi2 Zr1 3.0044(11) .
Zr1 C50 2.411(10) .
Zr1 C49 2.463(11) .
Zr1 C56 2.469(9) .
Zr1 C55 2.482(9) .
Zr1 C57 2.478(8) .
Zr1 C58 2.505(8) .
Zr1 C52 2.508(9) .
Zr1 C53 2.510(9) .
Zr1 C54 2.509(10) .
Zr1 C51 2.497(9) .
C1 C6 1.407(11) .
C1 C2 1.423(11) .
C2 C3 1.419(11) .
C2 C7 1.501(11) .
C3 C4 1.370(14) .
C4 C5 1.368(15) .
C5 C6 1.406(12) .
C6 C16 1.512(13) .
C7 C8 1.388(12) .
C7 C12 1.411(12) .
C8 C9 1.395(12) .
C8 C13 1.524(12) .
C9 C10 1.387(12) .
C10 C11 1.353(13) .
C10 C14 1.558(12) .
C11 C12 1.402(12) .
C12 C15 1.509(12) .
C16 C21 1.368(13) .
C16 C17 1.397(14) .
C17 C18 1.429(16) .
C17 C22 1.585(16) .
C18 C19 1.358(17) .
C19 C20 1.353(15) .
C19 C23 1.531(15) .
C20 C21 1.412(13) .
C21 C24 1.513(14) .
C25 C26 1.429(11) .
C25 C30 1.418(10) .
C26 C27 1.394(10) .
C26 C31 1.507(11) .
C27 C28 1.404(13) .
C28 C29 1.378(14) .
C29 C30 1.403(12) .
C30 C40 1.494(11) .
C31 C36 1.383(12) .
C31 C32 1.395(12) .
C32 C33 1.385(12) .
C32 C37 1.532(12) .
C33 C34 1.381(12) .
C34 C35 1.374(13) .
C34 C38 1.531(12) .
C35 C36 1.384(12) .
C36 C39 1.517(12) .
C40 C41 1.383(12) .
C40 C45 1.416(11) .
C41 C42 1.428(12) .
C41 C46 1.517(12) .
C42 C43 1.380(14) .
C43 C44 1.346(14) .
C43 C47 1.533(13) .
C44 C45 1.446(13) .
C45 C48 1.488(14) .
C49 C50 1.371(15) .
C49 C53 1.397(15) .
C50 C51 1.405(15) .
C51 C52 1.382(14) .
C52 C53 1.427(15) .
C54 C58 1.375(14) .
C54 C55 1.418(15) .
C55 C56 1.408(14) .
C56 C57 1.407(14) .
C57 C58 1.412(12) .
C59 C60 1.30(5) 2_765
C59 C61 1.33(4) .
C60 C59 1.30(5) 2_765
C60 C61 1.51(4) .
C61 C62 1.26(5) .
