#------------------------------------------------------------------------------
#$Date: 2016-03-23 02:35:23 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179191 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/33/4313395.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_4313395
loop_
_publ_author_name
'John H. Thurston'
'Kenton H. Whitmire'
_publ_contact_author
;
      Kenton H. Whitmire
      Department of Chemistry MS-60
      Rice University
      1600 Main St. 
      Houtson Tx. 77005
      United States of America
;
_publ_contact_author_email       whitmir@rice.edu
_publ_contact_author_fax         '713 737 5652'
_publ_contact_author_phone       '713 737 5650'
_publ_section_title
;
 Molecular Precursors for Ferroelectric Materials: Synthesis and
 Characterization of Bi2M2(μ-O)(sal)4(Hsal)4(OEt)2 and
 BiM4(μ-O)4(sal)4(Hsal)3(OiPr)4 (sal = O2CC6H4O, Hsal = O2CC6H4OH) (M =
 Nb, Ta)
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2014
_journal_page_last               2023
_journal_paper_doi               10.1021/ic026108s
_journal_volume                  42
_journal_year                    2003
_chemical_formula_sum            'C81 H66 Bi2 Mg0 Nb2 O28'
_chemical_formula_weight         2091.12
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 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                 100.18(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   23.038(5)
_cell_length_b                   15.004(3)
_cell_length_c                   23.183(5)
_cell_measurement_reflns_used    4268
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      46.515
_cell_measurement_theta_min      4.591
_cell_volume                     7887(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      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker AXS SMART 1k, CCD'
_diffrn_measurement_method       '2 theta, omega'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0266
_diffrn_reflns_av_sigmaI/netI    0.0299
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            16759
_diffrn_reflns_theta_full        23.27
_diffrn_reflns_theta_max         23.27
_diffrn_reflns_theta_min         1.63
_exptl_absorpt_coefficient_mu    4.815
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_correction_T_min  0.837566
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            gold
_exptl_crystal_density_diffrn    1.761
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'square prism'
_exptl_crystal_F_000             4096
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.25
_refine_diff_density_max         2.455
_refine_diff_density_min         -0.810
_refine_diff_density_rms         0.129
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    'riding model'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     494
_refine_ls_number_reflns         5672
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.068
_refine_ls_R_factor_all          0.0464
_refine_ls_R_factor_gt           0.0379
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0725P)²+28.7272P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1111
_refine_ls_wR_factor_ref         0.1151
_reflns_number_gt                4731
_reflns_number_total             5672
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic026108ssi20021216_054950_2.cif
_cod_data_source_block           compound_1a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_cell_volume        7888(3)
_cod_database_code               4313395
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -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
Bi1 Bi 0.601109(12) 1.730173(19) 0.249902(12) 0.03672(13) Uani 1 1 d . . .
Nb2 Nb 0.49317(3) 1.97744(5) 0.33055(3) 0.03555(19) Uani 1 1 d . . .
C11 C 0.5148(4) 1.8743(5) 0.4459(3) 0.0423(19) Uani 1 1 d . . .
O11 O 0.4839(2) 1.9303(4) 0.4062(2) 0.0477(14) Uani 1 1 d . . .
C12 C 0.5071(4) 1.8797(6) 0.5035(3) 0.052(2) Uani 1 1 d . . .
H12A H 0.4799 1.9195 0.5141 0.062 Uiso 1 1 calc R . .
O12 O 0.5404(2) 1.8578(3) 0.3282(2) 0.0400(12) Uani 1 1 d . . .
C13 C 0.5399(5) 1.8263(7) 0.5449(4) 0.069(3) Uani 1 1 d . . .
H13A H 0.5344 1.8300 0.5836 0.083 Uiso 1 1 calc R . .
O13 O 0.5907(3) 1.7361(4) 0.3549(3) 0.0575(17) Uani 1 1 d . . .
C14 C 0.5802(5) 1.7680(7) 0.5306(4) 0.076(3) Uani 1 1 d . . .
H14A H 0.6031 1.7340 0.5596 0.091 Uiso 1 1 calc R . .
C15 C 0.5873(4) 1.7592(6) 0.4728(4) 0.060(2) Uani 1 1 d . . .
H15A H 0.6138 1.7176 0.4629 0.072 Uiso 1 1 calc R . .
C16 C 0.5548(3) 1.8127(5) 0.4295(3) 0.0403(18) Uani 1 1 d . . .
C17 C 0.5630(3) 1.8009(6) 0.3686(3) 0.0397(18) Uani 1 1 d . . .
C21 C 0.3822(3) 2.0800(5) 0.2847(3) 0.0401(18) Uani 1 1 d . . .
O21 O 0.4328(2) 2.0675(3) 0.3222(2) 0.0428(12) Uani 1 1 d . . .
C22 C 0.3590(4) 2.1662(6) 0.2753(4) 0.052(2) Uani 1 1 d . . .
H22A H 0.3785 2.2139 0.2957 0.062 Uiso 1 1 calc R . .
O22 O 0.4187(2) 1.8963(3) 0.2984(2) 0.0374(12) Uani 1 1 d . . .
C23 C 0.3083(4) 2.1806(6) 0.2367(4) 0.059(2) Uani 1 1 d . . .
H23A H 0.2946 2.2387 0.2299 0.070 Uiso 1 1 calc R . .
O23 O 0.3414(2) 1.8542(4) 0.2348(2) 0.0470(13) Uani 1 1 d . . .
C24 C 0.2767(4) 2.1120(7) 0.2074(4) 0.062(2) Uani 1 1 d . . .
H24A H 0.2414 2.1228 0.1820 0.074 Uiso 1 1 calc R . .
C25 C 0.2983(4) 2.0265(6) 0.2163(4) 0.049(2) Uani 1 1 d . . .
H25A H 0.2775 1.9795 0.1961 0.059 Uiso 1 1 calc R . .
C26 C 0.3508(3) 2.0091(5) 0.2552(3) 0.0390(18) Uani 1 1 d . . .
C27 C 0.3704(3) 1.9169(5) 0.2626(3) 0.0368(17) Uani 1 1 d . . .
C31 C 0.5624(5) 1.6369(9) 0.0285(5) 0.084(3) Uani 1 1 d . . .
O31 O 0.5139(5) 1.6044(10) 0.0438(5) 0.160(5) Uani 1 1 d . . .
C32 C 0.5680(7) 1.6188(10) -0.0285(4) 0.102(4) Uani 1 1 d . . .
H32A H 0.5376 1.5921 -0.0544 0.122 Uiso 1 1 calc R . .
O32 O 0.5501(3) 1.6773(5) 0.1445(2) 0.0691(19) Uani 1 1 d . . .
C33 C 0.6187(7) 1.6408(9) -0.0455(5) 0.097(4) Uani 1 1 d . . .
H33A H 0.6223 1.6326 -0.0845 0.117 Uiso 1 1 calc R . .
O33 O 0.6432(2) 1.7161(4) 0.1675(2) 0.0475(14) Uani 1 1 d . . .
C34 C 0.6653(6) 1.6750(9) -0.0073(5) 0.087(4) Uani 1 1 d . . .
H34A H 0.6995 1.6874 -0.0219 0.105 Uiso 1 1 calc R . .
C35 C 0.6656(7) 1.6934(7) 0.0537(5) 0.102(5) Uani 1 1 d . . .
H35A H 0.6978 1.7147 0.0800 0.122 Uiso 1 1 calc R . .
C36 C 0.6065(4) 1.6732(6) 0.0684(3) 0.054(2) Uani 1 1 d . . .
C37 C 0.5988(4) 1.6897(6) 0.1293(4) 0.049(2) Uani 1 1 d . . .
C41 C 0.7147(5) 1.4496(6) 0.3337(4) 0.067(3) Uani 1 1 d . . .
O41 O 0.6644(4) 1.4108(5) 0.3039(3) 0.093(2) Uani 1 1 d . . .
C42 C 0.7582(6) 1.3977(7) 0.3654(5) 0.086(4) Uani 1 1 d . . .
H42A H 0.7533 1.3361 0.3653 0.103 Uiso 1 1 calc R . .
O42 O 0.6297(3) 1.5713(4) 0.2712(3) 0.0563(15) Uani 1 1 d . . .
C43 C 0.8083(5) 1.4337(7) 0.3972(4) 0.074(3) Uani 1 1 d . . .
H43A H 0.8374 1.3967 0.4171 0.089 Uiso 1 1 calc R . .
O43 O 0.6880(2) 1.6846(4) 0.2981(2) 0.0453(13) Uani 1 1 d . . .
C44 C 0.8157(4) 1.5245(7) 0.3997(4) 0.061(2) Uani 1 1 d . . .
H44A H 0.8493 1.5492 0.4222 0.074 Uiso 1 1 calc R . .
C45 C 0.7731(4) 1.5786(6) 0.3686(3) 0.053(2) Uani 1 1 d . . .
H45A H 0.7781 1.6401 0.3704 0.063 Uiso 1 1 calc R . .
C46 C 0.7219(4) 1.5426(6) 0.3342(3) 0.048(2) Uani 1 1 d . . .
C47 C 0.6783(4) 1.6006(6) 0.2997(3) 0.0422(19) Uani 1 1 d . . .
C51 C 0.6031(5) 2.1039(8) 0.3851(5) 0.080(3) Uani 1 1 d . . .
H51A H 0.5887 2.1537 0.4054 0.097 Uiso 1 1 calc R . .
H51B H 0.6219 2.1277 0.3541 0.097 Uiso 1 1 calc R . .
O51 O 0.5554(2) 2.0492(4) 0.3607(2) 0.0540(15) Uani 1 1 d . . .
C52 C 0.6446(6) 2.0551(13) 0.4248(6) 0.141(6) Uani 1 1 d . . .
H52A H 0.6768 2.0932 0.4409 0.211 Uiso 1 1 calc R . .
H52B H 0.6590 2.0062 0.4046 0.211 Uiso 1 1 calc R . .
H52C H 0.6261 2.0325 0.4558 0.211 Uiso 1 1 calc R . .
O91 O 0.5000 1.9829(5) 0.2500 0.0398(17) Uani 1 2 d S . .
C91 C 0.6717(7) 0.4406(9) 0.0474(5) 0.100(4) Uani 1 1 d . . .
H91A H 0.6403 0.4791 0.0348 0.120 Uiso 1 1 calc R . .
C92 C 0.7103(7) 0.4198(10) 0.0092(7) 0.114(5) Uani 1 1 d . . .
H92A H 0.7056 0.4447 -0.0281 0.137 Uiso 1 1 calc R . .
C93 C 0.7547(7) 0.3624(10) 0.0282(7) 0.114(5) Uani 1 1 d . . .
H93A H 0.7810 0.3476 0.0035 0.137 Uiso 1 1 calc R . .
C94 C 0.7621(7) 0.3246(9) 0.0842(7) 0.104(4) Uani 1 1 d . . .
H94A H 0.7932 0.2856 0.0967 0.124 Uiso 1 1 calc R . .
C95 C 0.7229(6) 0.3458(8) 0.1207(7) 0.094(4) Uani 1 1 d . . .
H95A H 0.7267 0.3191 0.1574 0.113 Uiso 1 1 calc R . .
C96 C 0.6788(7) 0.4055(9) 0.1034(6) 0.099(4) Uani 1 1 d . . .
C97 C 0.6372(7) 0.4259(5) 0.1420(7) 0.139(6) Uani 1 1 d . . .
H97A H 0.6087 0.4683 0.1233 0.208 Uiso 1 1 calc R . .
H97B H 0.6580 0.4507 0.1780 0.208 Uiso 1 1 calc R . .
H97C H 0.6174 0.3723 0.1503 0.208 Uiso 1 1 calc R . .
O1 O 0.5000(7) 1.6029(5) 0.2500(7) 0.057(2) Uani 1 2 d SR . .
C101 C 0.5050(6) 1.2790(9) 0.2791(5) 0.098(4) Uiso 1 1 d . . .
H10E H 0.5093 1.2253 0.2995 0.117 Uiso 1 1 calc R . .
C102 C 0.5087(6) 1.3507(7) 0.3065(6) 0.107(4) Uiso 1 1 d D . .
H10D H 0.5135 1.3450 0.3470 0.128 Uiso 1 1 calc R . .
C103 C 0.5065(7) 1.4463(9) 0.2841(5) 0.114(4) Uiso 1 1 d D . .
C104 C 0.5129(8) 1.5110(7) 0.3316(6) 0.061(5) Uiso 0.50 1 d PD . .
H10A H 0.5115 1.5702 0.3157 0.092 Uiso 0.50 1 calc PR . .
H10B H 0.5501 1.5020 0.3571 0.092 Uiso 0.50 1 calc PR . .
H10C H 0.4815 1.5034 0.3534 0.092 Uiso 0.50 1 calc PR . .
H10F H 0.5129(8) 1.5110(7) 0.3316(6) 0.073 Uiso 0.50 1 d P . .
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'
Mg Mg 0.0486 0.0363 '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
O43 Bi1 O23 74.1(2) . 2_655 ?
O43 Bi1 O33 85.12(19) . . ?
O23 Bi1 O33 83.4(2) 2_655 . ?
O43 Bi1 O13 75.7(2) . . ?
O23 Bi1 O13 88.4(2) 2_655 . ?
O33 Bi1 O13 160.6(2) . . ?
O43 Bi1 O42 54.82(19) . . ?
O23 Bi1 O42 128.56(19) 2_655 . ?
O33 Bi1 O42 86.6(2) . . ?
O13 Bi1 O42 84.74(19) . . ?
O43 Bi1 O32 126.0(2) . . ?
O23 Bi1 O32 122.8(2) 2_655 . ?
O33 Bi1 O32 52.20(19) . . ?
O13 Bi1 O32 144.3(2) . . ?
O42 Bi1 O32 87.4(2) . . ?
O43 Bi1 O22 123.83(17) . 2_655 ?
O23 Bi1 O22 50.91(17) 2_655 2_655 ?
O33 Bi1 O22 78.96(17) . 2_655 ?
O13 Bi1 O22 109.23(17) . 2_655 ?
O42 Bi1 O22 165.57(17) . 2_655 ?
O32 Bi1 O22 83.11(19) . 2_655 ?
O43 Bi1 C47 27.3(2) . . ?
O23 Bi1 C47 101.4(2) 2_655 . ?
O33 Bi1 C47 87.0(2) . . ?
O13 Bi1 C47 77.4(2) . . ?
O42 Bi1 C47 27.6(2) . . ?
O32 Bi1 C47 109.0(2) . . ?
O22 Bi1 C47 149.9(2) 2_655 . ?
O43 Bi1 C37 106.7(2) . . ?
O23 Bi1 C37 103.7(2) 2_655 . ?
O33 Bi1 C37 26.3(2) . . ?
O13 Bi1 C37 167.9(2) . . ?
O42 Bi1 C37 87.1(2) . . ?
O32 Bi1 C37 25.9(2) . . ?
O22 Bi1 C37 79.6(2) 2_655 . ?
C47 Bi1 C37 99.2(2) . . ?
O51 Nb2 O91 98.9(2) . . ?
O51 Nb2 O21 97.4(2) . . ?
O91 Nb2 O21 93.1(2) . . ?
O51 Nb2 O11 94.2(3) . . ?
O91 Nb2 O11 160.9(3) . . ?
O21 Nb2 O11 98.9(2) . . ?
O51 Nb2 O12 98.0(2) . . ?
O91 Nb2 O12 83.0(2) . . ?
O21 Nb2 O12 164.6(2) . . ?
O11 Nb2 O12 81.49(19) . . ?
O51 Nb2 O22 177.4(2) . . ?
O91 Nb2 O22 83.22(18) . . ?
O21 Nb2 O22 81.0(2) . . ?
O11 Nb2 O22 84.1(2) . . ?
O12 Nb2 O22 83.74(19) . . ?
O11 C11 C12 118.7(7) . . ?
O11 C11 C16 121.0(6) . . ?
C12 C11 C16 120.3(8) . . ?
C11 O11 Nb2 135.6(5) . . ?
C13 C12 C11 119.7(9) . . ?
C17 O12 Nb2 133.0(4) . . ?
C14 C13 C12 121.3(9) . . ?
C17 O13 Bi1 115.0(5) . . ?
C13 C14 C15 120.0(9) . . ?
C14 C15 C16 120.2(9) . . ?
C15 C16 C11 118.5(7) . . ?
C15 C16 C17 118.6(7) . . ?
C11 C16 C17 122.9(7) . . ?
O13 C17 O12 119.3(7) . . ?
O13 C17 C16 120.1(7) . . ?
O12 C17 C16 120.5(7) . . ?
O21 C21 C26 121.9(7) . . ?
O21 C21 C22 119.6(7) . . ?
C26 C21 C22 118.5(8) . . ?
C21 O21 Nb2 134.0(5) . . ?
C23 C22 C21 120.6(9) . . ?
C27 O22 Nb2 129.2(5) . . ?
C27 O22 Bi1 83.9(4) . 2_655 ?
Nb2 O22 Bi1 136.9(2) . 2_655 ?
C22 C23 C24 121.8(9) . . ?
C27 O23 Bi1 106.8(4) . 2_655 ?
C23 C24 C25 118.7(8) . . ?
C24 C25 C26 121.2(9) . . ?
C21 C26 C25 119.2(7) . . ?
C21 C26 C27 122.9(7) . . ?
C25 C26 C27 118.0(7) . . ?
O23 C27 O22 117.6(7) . . ?
O23 C27 C26 121.5(7) . . ?
O22 C27 C26 120.9(7) . . ?
O31 C31 C36 122.0(10) . . ?
O31 C31 C32 114.3(12) . . ?
C36 C31 C32 123.0(11) . . ?
C33 C32 C31 118.0(12) . . ?
C37 O32 Bi1 86.6(5) . . ?
C32 C33 C34 121.9(11) . . ?
C37 O33 Bi1 101.4(5) . . ?
C33 C34 C35 125.2(12) . . ?
C34 C35 C36 109.8(12) . . ?
C31 C36 C37 121.0(9) . . ?
C31 C36 C35 121.9(9) . . ?
C37 C36 C35 117.0(9) . . ?
O32 C37 O33 119.7(7) . . ?
O32 C37 C36 120.8(8) . . ?
O33 C37 C36 119.5(8) . . ?
O32 C37 Bi1 67.5(4) . . ?
O33 C37 Bi1 52.2(4) . . ?
C36 C37 Bi1 171.7(7) . . ?
O41 C41 C42 120.1(9) . . ?
O41 C41 C46 121.0(8) . . ?
C42 C41 C46 118.9(10) . . ?
C43 C42 C41 122.0(10) . . ?
C47 O42 Bi1 87.1(5) . . ?
C42 C43 C44 120.2(10) . . ?
C47 O43 Bi1 99.9(5) . . ?
C43 C44 C45 119.4(10) . . ?
C44 C45 C46 121.2(9) . . ?
C41 C46 C45 118.2(8) . . ?
C41 C46 C47 121.3(8) . . ?
C45 C46 C47 120.5(8) . . ?
O42 C47 O43 117.9(7) . . ?
O42 C47 C46 122.4(8) . . ?
O43 C47 C46 119.8(8) . . ?
O42 C47 Bi1 65.3(4) . . ?
O43 C47 Bi1 52.8(4) . . ?
C46 C47 Bi1 170.3(6) . . ?
O51 C51 C52 110.5(11) . . ?
C51 O51 Nb2 178.8(6) . . ?
Nb2 O91 Nb2 175.1(4) . 2_655 ?
C96 C91 C92 121.8(15) . . ?
C93 C92 C91 117.8(16) . . ?
C92 C93 C94 121.5(15) . . ?
C95 C94 C93 119.4(14) . . ?
C96 C95 C94 120.4(15) . . ?
C95 C96 C91 119.1(15) . . ?
C95 C96 C97 119.7(14) . . ?
C91 C96 C97 121.1(15) . . ?
C102 C101 C101 120.1(9) . 2_655 ?
C101 C102 C103 130.2(13) . . ?
C104 C103 C102 112.2(9) . . ?
C104 C103 C103 138.1(8) . 2_655 ?
C102 C103 C103 109.6(6) . 2_655 ?
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 O43 2.221(5) . ?
Bi1 O23 2.275(5) 2_655 ?
Bi1 O33 2.299(5) . ?
Bi1 O13 2.490(6) . ?
Bi1 O42 2.500(6) . ?
Bi1 O32 2.639(6) . ?
Bi1 O22 2.738(5) 2_655 ?
Bi1 C47 2.747(8) . ?
Bi1 C37 2.851(8) . ?
Nb2 O51 1.829(5) . ?
Nb2 O91 1.9033(8) . ?
Nb2 O21 1.924(5) . ?
Nb2 O11 1.938(5) . ?
Nb2 O12 2.105(5) . ?
Nb2 O22 2.127(5) . ?
C11 O11 1.353(9) . ?
C11 C12 1.378(10) . ?
C11 C16 1.404(11) . ?
C12 C13 1.371(12) . ?
O12 C17 1.304(9) . ?
C13 C14 1.360(14) . ?
O13 C17 1.235(9) . ?
C14 C15 1.384(13) . ?
C15 C16 1.396(11) . ?
C16 C17 1.468(10) . ?
C21 O21 1.339(9) . ?
C21 C26 1.395(11) . ?
C21 C22 1.401(11) . ?
C22 C23 1.358(12) . ?
O22 C27 1.302(9) . ?
O22 Bi1 2.738(5) 2_655 ?
C23 C24 1.369(13) . ?
O23 C27 1.264(9) . ?
O23 Bi1 2.275(5) 2_655 ?
C24 C25 1.377(13) . ?
C25 C26 1.400(11) . ?
C26 C27 1.456(11) . ?
C31 O31 1.322(15) . ?
C31 C36 1.362(14) . ?
C31 C32 1.379(14) . ?
C32 C33 1.337(17) . ?
O32 C37 1.246(10) . ?
C33 C34 1.365(17) . ?
O33 C37 1.291(10) . ?
C34 C35 1.441(15) . ?
C35 C36 1.491(15) . ?
C36 C37 1.476(11) . ?
C41 O41 1.369(12) . ?
C41 C42 1.375(13) . ?
C41 C46 1.405(13) . ?
C42 C43 1.366(15) . ?
O42 C47 1.273(10) . ?
C43 C44 1.372(14) . ?
O43 C47 1.281(10) . ?
C44 C45 1.376(12) . ?
C45 C46 1.409(12) . ?
C46 C47 1.459(11) . ?
C51 O51 1.409(11) . ?
C51 C52 1.408(17) . ?
O91 Nb2 1.9033(8) 2_655 ?
C91 C96 1.385(17) . ?
C91 C92 1.397(19) . ?
C92 C93 1.351(19) . ?
C93 C94 1.399(19) . ?
C94 C95 1.379(18) . ?
C95 C96 1.362(17) . ?
C96 C97 1.456(17) . ?
C101 C102 1.244(14) . ?
C101 C101 1.33(2) 2_655 ?
C102 C103 1.523(16) . ?
C103 C104 1.4559(11) . ?
C103 C103 1.56(2) 2_655 ?
