#------------------------------------------------------------------------------
#$Date: 2016-03-22 23:32:08 +0200 (Tue, 22 Mar 2016) $
#$Revision: 179065 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/27/4302790.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_4302790
loop_
_publ_author_name
'Vitalie Stavila'
'John H. Thurston'
'Kenton H. Whitmire'
_publ_section_title
;
Selective Arylation Reactions of Bismuth-Transition Metal Salicylate
Complexes
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6945
_journal_page_last               6951
_journal_paper_doi               10.1021/ic9010357
_journal_volume                  48
_journal_year                    2009
_chemical_formula_moiety         C28H24BiNbO8
_chemical_formula_sum            'C56 H48 Bi2 Nb2 O16'
_chemical_formula_weight         1580.72
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.225(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   11.9757(8)
_cell_length_b                   18.3032(10)
_cell_length_c                   13.0747(8)
_cell_measurement_reflns_used    13011
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      54.94
_cell_measurement_theta_min      4.52
_cell_volume                     2865.9(3)
_computing_cell_refinement       'SHELXTL 6.10 (Bruker AXS, 2001)'
_computing_data_collection       'SHELXTL 6.10 (Bruker AXS, 2001)'
_computing_data_reduction        'SHELXTL 6.10 (Bruker AXS, 2001)'
_computing_molecular_graphics    'SHELXTL 6.10 (Bruker AXS, 2001)'
_computing_publication_material  'SHELXTL 6.10 (Bruker AXS, 2001)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0516
_diffrn_reflns_av_sigmaI/netI    0.1085
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            20022
_diffrn_reflns_theta_full        27.47
_diffrn_reflns_theta_max         27.47
_diffrn_reflns_theta_min         3.12
_exptl_absorpt_coefficient_mu    6.578
_exptl_absorpt_correction_T_max  0.425
_exptl_absorpt_correction_T_min  0.204
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Scheldrick, 1996)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.832
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1520
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.13
_refine_diff_density_max         2.145
_refine_diff_density_min         -1.995
_refine_diff_density_rms         0.192
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.008(5)
_refine_ls_extinction_coef       0.00034(12)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     687
_refine_ls_number_reflns         13011
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.069
_refine_ls_R_factor_all          0.0628
_refine_ls_R_factor_gt           0.0481
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0000P)²+1.6667P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0968
_refine_ls_wR_factor_ref         0.1054
_reflns_number_gt                10841
_reflns_number_total             13011
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic9010357_si_005_3.cif
_cod_data_source_block           binb_Compound_5
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               4302790
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -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
Bi1 Bi -0.05451(3) 0.184840(19) 0.34365(3) 0.02210(10) Uani 1 1 d . . .
Bi2 Bi -0.53923(3) 0.145729(19) 0.17236(3) 0.02357(10) Uani 1 1 d . . .
Nb1 Nb 0.08447(7) 0.09083(5) 0.01465(7) 0.0224(2) Uani 1 1 d . . .
Nb2 Nb -0.41990(6) 0.18916(5) 0.52484(7) 0.02300(18) Uani 1 1 d . . .
O1 O 0.1498(6) 0.0797(4) -0.1130(5) 0.0333(18) Uani 1 1 d . . .
O2 O -0.0591(5) 0.0588(4) -0.0172(5) 0.0279(16) Uani 1 1 d . . .
O3 O -0.5636(5) 0.1662(4) 0.5681(6) 0.0337(19) Uani 1 1 d . . .
O4 O -0.3651(6) 0.2313(4) 0.6465(6) 0.0318(17) Uani 1 1 d . . .
O31 O 0.0854(6) 0.0921(4) 0.3376(5) 0.0305(17) Uani 1 1 d . . .
O32 O 0.0566(5) 0.0937(4) 0.1716(5) 0.0254(15) Uani 1 1 d . . .
O33 O 0.1647(5) 0.0007(4) 0.0575(5) 0.0258(15) Uani 1 1 d . . .
O41 O 0.3623(5) 0.2303(4) 0.0679(5) 0.0273(16) Uani 1 1 d . . .
O42 O 0.2293(5) 0.1481(4) 0.0567(5) 0.0236(14) Uani 1 1 d . . .
O43 O 0.0300(5) 0.1921(4) -0.0033(5) 0.0230(14) Uani 1 1 d . . .
O71 O -0.1509(6) 0.2962(4) 0.3774(5) 0.0276(16) Uani 1 1 d . . .
O72 O -0.2751(5) 0.2261(4) 0.4516(5) 0.0254(15) Uani 1 1 d . . .
O73 O -0.4802(6) 0.2804(4) 0.4644(6) 0.0275(16) Uani 1 1 d . . .
O81 O -0.3979(6) 0.0680(4) 0.2499(5) 0.0284(16) Uani 1 1 d . . .
O82 O -0.4380(5) 0.1318(3) 0.3884(5) 0.0255(15) Uani 1 1 d . . .
O83 O -0.3335(5) 0.1007(3) 0.5623(5) 0.0233(14) Uani 1 1 d . . .
C1 C 0.2559(11) 0.0624(8) -0.1567(9) 0.057(4) Uani 1 1 d . . .
H1A H 0.2497 0.0627 -0.2315 0.085 Uiso 1 1 calc R . .
H1B H 0.2795 0.0138 -0.1335 0.085 Uiso 1 1 calc R . .
H1C H 0.3111 0.0988 -0.1350 0.085 Uiso 1 1 calc R . .
C2 C -0.1584(8) 0.0769(7) -0.0628(10) 0.043(3) Uani 1 1 d . . .
H2A H -0.2103 0.0356 -0.0576 0.064 Uiso 1 1 calc R . .
H2B H -0.1457 0.0883 -0.1351 0.064 Uiso 1 1 calc R . .
H2C H -0.1903 0.1196 -0.0285 0.064 Uiso 1 1 calc R . .
C3 C -0.6768(11) 0.1843(11) 0.5606(16) 0.124(9) Uani 1 1 d . . .
H3A H -0.7204 0.1513 0.6040 0.186 Uiso 1 1 calc R . .
H3B H -0.7015 0.1794 0.4894 0.186 Uiso 1 1 calc R . .
H3C H -0.6878 0.2348 0.5833 0.186 Uiso 1 1 calc R . .
C4 C -0.2594(10) 0.2311(8) 0.6984(11) 0.055(4) Uani 1 1 d . . .
H4A H -0.2650 0.2598 0.7614 0.082 Uiso 1 1 calc R . .
H4B H -0.2025 0.2526 0.6539 0.082 Uiso 1 1 calc R . .
H4C H -0.2385 0.1807 0.7152 0.082 Uiso 1 1 calc R . .
C11 C -0.0026(7) 0.1855(6) 0.5081(6) 0.0195(18) Uani 1 1 d . . .
C12 C 0.0095(9) 0.1190(6) 0.5594(8) 0.034(3) Uani 1 1 d . . .
H12A H 0.0010 0.0742 0.5235 0.041 Uiso 1 1 calc R . .
C13 C 0.0346(9) 0.1190(7) 0.6659(8) 0.033(3) Uani 1 1 d . . .
H13A H 0.0439 0.0744 0.7021 0.039 Uiso 1 1 calc R . .
C14 C 0.0453(8) 0.1866(7) 0.7165(8) 0.033(2) Uani 1 1 d . . .
H14A H 0.0610 0.1872 0.7877 0.040 Uiso 1 1 calc R . .
C15 C 0.0338(10) 0.2504(7) 0.6659(9) 0.038(3) Uani 1 1 d . . .
H15A H 0.0409 0.2953 0.7018 0.045 Uiso 1 1 calc R . .
C16 C 0.0115(9) 0.2506(6) 0.5606(8) 0.031(2) Uani 1 1 d . . .
H16A H 0.0059 0.2957 0.5250 0.037 Uiso 1 1 calc R . .
C21 C 0.0804(7) 0.2624(6) 0.2949(7) 0.022(2) Uani 1 1 d . . .
C22 C 0.1888(9) 0.2489(6) 0.3251(10) 0.038(3) Uani 1 1 d . . .
H22A H 0.2057 0.2061 0.3634 0.045 Uiso 1 1 calc R . .
C23 C 0.2756(10) 0.2985(7) 0.2993(11) 0.044(3) Uani 1 1 d . . .
H23A H 0.3506 0.2893 0.3195 0.053 Uiso 1 1 calc R . .
C24 C 0.2482(11) 0.3600(7) 0.2443(10) 0.048(4) Uani 1 1 d . . .
H24A H 0.3053 0.3935 0.2261 0.058 Uiso 1 1 calc R . .
C25 C 0.1412(12) 0.3737(7) 0.2156(9) 0.045(3) Uani 1 1 d . . .
H25A H 0.1245 0.4164 0.1772 0.054 Uiso 1 1 calc R . .
C26 C 0.0543(9) 0.3251(6) 0.2424(8) 0.029(2) Uani 1 1 d . . .
H26A H -0.0209 0.3356 0.2243 0.034 Uiso 1 1 calc R . .
C31 C 0.1960(9) 0.0126(6) 0.2366(8) 0.029(2) Uani 1 1 d . . .
C32 C 0.2182(8) -0.0187(5) 0.1418(7) 0.023(2) Uani 1 1 d . . .
C34 C 0.3587(11) -0.0964(6) 0.2163(9) 0.043(3) Uani 1 1 d . . .
H34A H 0.4118 -0.1346 0.2099 0.051 Uiso 1 1 calc R . .
C35 C 0.3402(12) -0.0616(8) 0.3122(10) 0.052(4) Uani 1 1 d . . .
H35A H 0.3851 -0.0748 0.3694 0.062 Uiso 1 1 calc R . .
C33 C 0.2994(9) -0.0736(6) 0.1355(9) 0.033(3) Uani 1 1 d . . .
H33A H 0.3128 -0.0957 0.0709 0.040 Uiso 1 1 calc R . .
C36 C 0.2579(10) -0.0090(7) 0.3238(10) 0.040(3) Uani 1 1 d . . .
H36A H 0.2434 0.0120 0.3888 0.049 Uiso 1 1 calc R . .
C37 C 0.1113(8) 0.0686(6) 0.2494(6) 0.023(2) Uani 1 1 d . . .
C41 C 0.1930(8) 0.2692(5) -0.0070(7) 0.021(2) Uani 1 1 d . . .
C42 C 0.0768(8) 0.2554(5) -0.0247(8) 0.026(2) Uani 1 1 d . . .
C43 C 0.0140(9) 0.3130(6) -0.0639(8) 0.034(3) Uani 1 1 d . . .
H43A H -0.0636 0.3055 -0.0749 0.041 Uiso 1 1 calc R . .
C44 C 0.0579(10) 0.3793(6) -0.0871(9) 0.034(3) Uani 1 1 d . . .
H44A H 0.0119 0.4172 -0.1135 0.041 Uiso 1 1 calc R . .
C45 C 0.1719(10) 0.3908(5) -0.0716(9) 0.037(3) Uani 1 1 d . . .
H45A H 0.2037 0.4370 -0.0875 0.045 Uiso 1 1 calc R . .
C46 C 0.2374(9) 0.3368(5) -0.0341(9) 0.032(3) Uani 1 1 d . . .
H46A H 0.3152 0.3452 -0.0261 0.038 Uiso 1 1 calc R . .
C47 C 0.2662(8) 0.2130(5) 0.0412(7) 0.023(2) Uani 1 1 d . . .
C51 C -0.4859(7) 0.0924(5) 0.0281(7) 0.0210(19) Uani 1 1 d . . .
C52 C -0.4678(8) 0.0169(6) 0.0189(9) 0.030(2) Uani 1 1 d . . .
H52A H -0.4745 -0.0128 0.0783 0.036 Uiso 1 1 calc R . .
C53 C -0.4408(8) -0.0163(6) -0.0727(8) 0.032(2) Uani 1 1 d . . .
H53A H -0.4288 -0.0675 -0.0758 0.038 Uiso 1 1 calc R . .
C54 C -0.4316(9) 0.0251(6) -0.1576(9) 0.035(3) Uani 1 1 d . . .
H54A H -0.4127 0.0025 -0.2207 0.042 Uiso 1 1 calc R . .
C55 C -0.4487(9) 0.0971(7) -0.1548(9) 0.036(3) Uani 1 1 d . . .
H55A H -0.4437 0.1248 -0.2160 0.043 Uiso 1 1 calc R . .
C56 C -0.4742(8) 0.1328(5) -0.0607(7) 0.029(2) Uani 1 1 d . . .
H56A H -0.4832 0.1844 -0.0591 0.035 Uiso 1 1 calc R . .
C61 C -0.4038(8) 0.2317(6) 0.1606(9) 0.030(2) Uani 1 1 d . . .
C62 C -0.2949(7) 0.2109(6) 0.1366(8) 0.031(3) Uani 1 1 d . . .
H62A H -0.2767 0.1605 0.1329 0.037 Uiso 1 1 calc R . .
C63 C -0.2145(8) 0.2617(6) 0.1184(8) 0.029(2) Uani 1 1 d . . .
H63A H -0.1416 0.2465 0.0992 0.035 Uiso 1 1 calc R . .
C64 C -0.2387(9) 0.3362(6) 0.1280(8) 0.032(3) Uani 1 1 d . . .
H64A H -0.1826 0.3718 0.1162 0.038 Uiso 1 1 calc R . .
C65 C -0.3443(9) 0.3570(6) 0.1547(9) 0.033(3) Uani 1 1 d . . .
H65A H -0.3614 0.4073 0.1630 0.039 Uiso 1 1 calc R . .
C66 C -0.4275(8) 0.3039(5) 0.1697(8) 0.026(2) Uani 1 1 d . . .
H66A H -0.5012 0.3187 0.1866 0.031 Uiso 1 1 calc R . .
C71 C -0.3203(8) 0.3542(5) 0.4204(7) 0.020(2) Uani 1 1 d . . .
C72 C -0.4356(8) 0.3439(5) 0.4426(8) 0.023(2) Uani 1 1 d . . .
C73 C -0.5036(8) 0.4078(5) 0.4385(8) 0.026(2) Uani 1 1 d . . .
H73A H -0.5815 0.4039 0.4511 0.032 Uiso 1 1 calc R . .
C74 C -0.4590(9) 0.4734(6) 0.4171(8) 0.033(3) Uani 1 1 d . . .
H74A H -0.5063 0.5151 0.4134 0.040 Uiso 1 1 calc R . .
C75 C -0.3465(11) 0.4814(6) 0.4006(8) 0.040(3) Uani 1 1 d . . .
H75A H -0.3164 0.5287 0.3887 0.048 Uiso 1 1 calc R . .
C76 C -0.2777(10) 0.4221(6) 0.4012(8) 0.031(3) Uani 1 1 d . . .
H76A H -0.2002 0.4280 0.3883 0.037 Uiso 1 1 calc R . .
C77 C -0.2436(8) 0.2879(5) 0.4157(7) 0.019(2) Uani 1 1 d . . .
C81 C -0.3020(9) 0.0386(6) 0.4053(9) 0.030(3) Uani 1 1 d . . .
C82 C -0.2837(8) 0.0476(6) 0.5090(9) 0.030(2) Uani 1 1 d . . .
C83 C -0.2142(9) -0.0014(5) 0.5627(8) 0.029(2) Uani 1 1 d . . .
H83A H -0.2014 0.0061 0.6337 0.035 Uiso 1 1 calc R . .
C84 C -0.1648(12) -0.0592(7) 0.5153(10) 0.053(4) Uani 1 1 d . . .
H84A H -0.1221 -0.0933 0.5537 0.063 Uiso 1 1 calc R . .
C85 C -0.1774(14) -0.0678(8) 0.4098(12) 0.075(6) Uani 1 1 d . . .
H85A H -0.1378 -0.1052 0.3749 0.090 Uiso 1 1 calc R . .
C86 C -0.2487(12) -0.0210(7) 0.3559(10) 0.053(4) Uani 1 1 d . . .
H86A H -0.2617 -0.0292 0.2851 0.064 Uiso 1 1 calc R . .
C87 C -0.3819(8) 0.0804(5) 0.3429(9) 0.028(2) Uani 1 1 d . . .
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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Nb Nb -2.0727 0.6215 '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
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C11 Bi1 C21 94.1(3) . . ?
C11 Bi1 O71 87.1(3) . . ?
C21 Bi1 O71 82.0(3) . . ?
C11 Bi1 O31 81.0(3) . . ?
C21 Bi1 O31 86.3(3) . . ?
O71 Bi1 O31 162.7(2) . . ?
C51 Bi2 C61 92.2(4) . . ?
C51 Bi2 O41 86.7(3) . 1_455 ?
C61 Bi2 O41 82.1(3) . 1_455 ?
C51 Bi2 O81 84.0(3) . . ?
C61 Bi2 O81 86.4(3) . . ?
O41 Bi2 O81 164.8(2) 1_455 . ?
O1 Nb1 O2 99.0(3) . . ?
O1 Nb1 O43 97.8(3) . . ?
O2 Nb1 O43 88.0(3) . . ?
O1 Nb1 O33 87.6(3) . . ?
O2 Nb1 O33 104.3(3) . . ?
O43 Nb1 O33 165.8(3) . . ?
O1 Nb1 O32 163.5(3) . . ?
O2 Nb1 O32 94.4(3) . . ?
O43 Nb1 O32 92.3(3) . . ?
O33 Nb1 O32 79.7(3) . . ?
O1 Nb1 O42 86.5(3) . . ?
O2 Nb1 O42 167.8(3) . . ?
O43 Nb1 O42 80.5(3) . . ?
O33 Nb1 O42 86.7(3) . . ?
O32 Nb1 O42 82.2(2) . . ?
O3 Nb2 O4 98.9(3) . . ?
O3 Nb2 O83 102.9(3) . . ?
O4 Nb2 O83 86.9(3) . . ?
O3 Nb2 O73 88.6(3) . . ?
O4 Nb2 O73 96.7(3) . . ?
O83 Nb2 O73 167.3(3) . . ?
O3 Nb2 O82 93.0(3) . . ?
O4 Nb2 O82 164.9(3) . . ?
O83 Nb2 O82 81.5(2) . . ?
O73 Nb2 O82 92.7(3) . . ?
O3 Nb2 O72 168.2(3) . . ?
O4 Nb2 O72 88.2(3) . . ?
O83 Nb2 O72 86.8(3) . . ?
O73 Nb2 O72 81.2(3) . . ?
O82 Nb2 O72 81.6(3) . . ?
C1 O1 Nb1 139.5(7) . . ?
C2 O2 Nb1 145.2(7) . . ?
C3 O3 Nb2 145.3(8) . . ?
C4 O4 Nb2 134.6(7) . . ?
C37 O31 Bi1 116.4(6) . . ?
C37 O32 Nb1 133.2(6) . . ?
C32 O33 Nb1 133.7(6) . . ?
C47 O41 Bi2 116.9(6) . 1_655 ?
C47 O42 Nb1 134.9(6) . . ?
C42 O43 Nb1 135.1(6) . . ?
C77 O71 Bi1 114.0(6) . . ?
C77 O72 Nb2 134.2(6) . . ?
C72 O73 Nb2 133.2(6) . . ?
C87 O81 Bi2 113.8(6) . . ?
C87 O82 Nb2 134.8(6) . . ?
C82 O83 Nb2 134.4(6) . . ?
C16 C11 C12 120.0(8) . . ?
C16 C11 Bi1 120.9(8) . . ?
C12 C11 Bi1 119.0(7) . . ?
C11 C12 C13 119.3(10) . . ?
C14 C13 C12 118.6(10) . . ?
C15 C14 C13 121.5(9) . . ?
C14 C15 C16 120.1(11) . . ?
C11 C16 C15 120.5(10) . . ?
C26 C21 C22 120.4(10) . . ?
C26 C21 Bi1 120.5(7) . . ?
C22 C21 Bi1 118.9(8) . . ?
C21 C22 C23 120.4(12) . . ?
C24 C23 C22 118.3(12) . . ?
C25 C24 C23 121.3(12) . . ?
C24 C25 C26 120.6(12) . . ?
C21 C26 C25 118.9(10) . . ?
C32 C31 C36 120.1(10) . . ?
C32 C31 C37 121.9(9) . . ?
C36 C31 C37 118.0(10) . . ?
O33 C32 C31 122.5(9) . . ?
O33 C32 C33 118.6(9) . . ?
C31 C32 C33 118.9(9) . . ?
C33 C34 C35 118.2(11) . . ?
C36 C35 C34 121.3(11) . . ?
C34 C33 C32 122.9(11) . . ?
C35 C36 C31 118.5(12) . . ?
O31 C37 O32 118.1(9) . . ?
O31 C37 C31 121.0(9) . . ?
O32 C37 C31 120.8(8) . . ?
C46 C41 C42 119.2(9) . . ?
C46 C41 C47 119.8(9) . . ?
C42 C41 C47 121.0(9) . . ?
O43 C42 C43 120.9(9) . . ?
O43 C42 C41 122.4(8) . . ?
C43 C42 C41 116.7(9) . . ?
C44 C43 C42 123.4(10) . . ?
C43 C44 C45 118.8(10) . . ?
C46 C45 C44 120.5(10) . . ?
C45 C46 C41 121.3(10) . . ?
O41 C47 O42 120.7(8) . . ?
O41 C47 C41 119.1(9) . . ?
O42 C47 C41 120.2(8) . . ?
C56 C51 C52 116.0(9) . . ?
C56 C51 Bi2 120.6(7) . . ?
C52 C51 Bi2 123.4(7) . . ?
C53 C52 C51 122.9(10) . . ?
C54 C53 C52 119.2(10) . . ?
C55 C54 C53 121.3(11) . . ?
C54 C55 C56 120.7(11) . . ?
C51 C56 C55 120.1(9) . . ?
C66 C61 C62 118.8(9) . . ?
C66 C61 Bi2 121.3(7) . . ?
C62 C61 Bi2 119.8(8) . . ?
C63 C62 C61 121.1(10) . . ?
C62 C63 C64 120.1(10) . . ?
C65 C64 C63 119.1(10) . . ?
C64 C65 C66 120.0(10) . . ?
C61 C66 C65 120.8(9) . . ?
C76 C71 C72 121.4(9) . . ?
C76 C71 C77 119.4(9) . . ?
C72 C71 C77 119.2(8) . . ?
O73 C72 C71 123.9(8) . . ?
O73 C72 C73 120.1(9) . . ?
C71 C72 C73 116.0(8) . . ?
C74 C73 C72 120.9(10) . . ?
C73 C74 C75 121.2(10) . . ?
C76 C75 C74 120.5(12) . . ?
C75 C76 C71 119.9(11) . . ?
O71 C77 O72 121.8(9) . . ?
O71 C77 C71 117.6(8) . . ?
O72 C77 C71 120.7(8) . . ?
C82 C81 C86 117.9(10) . . ?
C82 C81 C87 125.6(10) . . ?
C86 C81 C87 116.1(10) . . ?
O83 C82 C81 121.9(9) . . ?
O83 C82 C83 117.9(9) . . ?
C81 C82 C83 120.2(10) . . ?
C84 C83 C82 121.6(10) . . ?
C83 C84 C85 119.5(11) . . ?
C84 C85 C86 119.5(12) . . ?
C85 C86 C81 121.0(12) . . ?
O81 C87 O82 119.9(9) . . ?
O81 C87 C81 122.8(9) . . ?
O82 C87 C81 117.3(10) . . ?
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
Bi1 C11 2.236(7) . ?
Bi1 C21 2.246(9) . ?
Bi1 O71 2.385(7) . ?
Bi1 O31 2.387(7) . ?
Bi2 C51 2.219(9) . ?
Bi2 C61 2.265(10) . ?
Bi2 O41 2.374(6) 1_455 ?
Bi2 O81 2.429(6) . ?
Nb1 O1 1.858(7) . ?
Nb1 O2 1.862(6) . ?
Nb1 O43 1.979(7) . ?
Nb1 O33 1.988(6) . ?
Nb1 O32 2.081(6) . ?
Nb1 O42 2.098(6) . ?
Nb2 O3 1.861(7) . ?
Nb2 O4 1.884(7) . ?
Nb2 O83 1.981(6) . ?
Nb2 O73 1.983(7) . ?
Nb2 O82 2.080(6) . ?
Nb2 O72 2.096(6) . ?
O1 C1 1.431(14) . ?
O2 C2 1.369(11) . ?
O3 C3 1.399(13) . ?
O4 C4 1.433(12) . ?
O31 C37 1.270(11) . ?
O32 C37 1.291(11) . ?
O33 C32 1.322(11) . ?
O41 C47 1.242(11) . ?
O41 Bi2 2.374(6) 1_655 ?
O42 C47 1.285(11) . ?
O43 C42 1.317(12) . ?
O71 C77 1.230(11) . ?
O72 C77 1.282(11) . ?
O73 C72 1.311(11) . ?
O81 C87 1.251(12) . ?
O82 C87 1.300(11) . ?
O83 C82 1.338(12) . ?
C11 C16 1.384(14) . ?
C11 C12 1.397(14) . ?
C12 C13 1.424(14) . ?
C13 C14 1.408(15) . ?
C14 C15 1.349(16) . ?
C15 C16 1.402(15) . ?
C21 C26 1.372(14) . ?
C21 C22 1.378(14) . ?
C22 C23 1.422(16) . ?
C23 C24 1.374(18) . ?
C24 C25 1.358(18) . ?
C25 C26 1.414(16) . ?
C31 C32 1.393(14) . ?
C31 C36 1.413(14) . ?
C31 C37 1.452(14) . ?
C32 C33 1.400(14) . ?
C34 C33 1.337(15) . ?
C34 C35 1.424(17) . ?
C35 C36 1.387(17) . ?
C41 C46 1.393(14) . ?
C41 C42 1.432(13) . ?
C41 C47 1.490(13) . ?
C42 C43 1.392(13) . ?
C43 C44 1.358(15) . ?
C44 C45 1.395(16) . ?
C45 C46 1.352(14) . ?
C51 C56 1.385(13) . ?
C51 C52 1.405(13) . ?
C52 C53 1.383(15) . ?
C53 C54 1.349(15) . ?
C54 C55 1.334(16) . ?
C55 C56 1.428(15) . ?
C61 C66 1.357(14) . ?
C61 C62 1.395(14) . ?
C62 C63 1.359(14) . ?
C63 C64 1.400(15) . ?
C64 C65 1.367(15) . ?
C65 C66 1.407(14) . ?
C71 C76 1.368(14) . ?
C71 C72 1.424(14) . ?
C71 C77 1.524(13) . ?
C72 C73 1.425(12) . ?
C73 C74 1.345(14) . ?
C74 C75 1.374(17) . ?
C75 C76 1.363(15) . ?
C81 C82 1.383(15) . ?
C81 C86 1.420(15) . ?
C81 C87 1.470(13) . ?
C82 C83 1.409(14) . ?
C83 C84 1.362(15) . ?
C84 C85 1.396(19) . ?
C85 C86 1.399(17) . ?
