#------------------------------------------------------------------------------
#$Date: 2016-03-23 02:35:23 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179191 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/33/4313397.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_4313397
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            'C61 H58 Bi Nb4 O29'
_chemical_formula_weight         1835.69
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 108.66(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.305(3)
_cell_length_b                   21.802(4)
_cell_length_c                   21.278(4)
_cell_measurement_reflns_used    3509
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      39.239
_cell_measurement_theta_min      4.522
_cell_volume                     6727(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 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker 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  0.0971
_diffrn_reflns_av_sigmaI/netI    0.1517
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            29512
_diffrn_reflns_theta_full        23.34
_diffrn_reflns_theta_max         23.34
_diffrn_reflns_theta_min         1.38
_exptl_absorpt_coefficient_mu    3.354
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_correction_T_min  0.654511
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.813
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'square prism'
_exptl_crystal_F_000             3612
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.16
_refine_diff_density_max         1.228
_refine_diff_density_min         -1.050
_refine_diff_density_rms         0.139
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.842
_refine_ls_hydrogen_treatment    'riding model'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     713
_refine_ls_number_reflns         9736
_refine_ls_number_restraints     24
_refine_ls_restrained_S_all      2.032
_refine_ls_R_factor_all          0.1181
_refine_ls_R_factor_gt           0.0496
_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)+(0.0430P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0963
_refine_ls_wR_factor_ref         0.1125
_reflns_number_gt                4918
_reflns_number_total             9736
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic026108ssi20021216_054950_4.cif
_cod_data_source_block           2a
_cod_original_cell_volume        6727(2)
_cod_database_code               4313397
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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 0.40901(7) -0.04650(5) 1.21473(6) 0.0402(4) Uani 1 1 d . . .
Nb1 Nb 0.10478(17) -0.10874(11) 1.12988(13) 0.0364(7) Uani 1 1 d . . .
O1 O 0.2950(10) -0.2065(7) 1.1079(8) 0.036(5) Uani 1 1 d . . .
Nb2 Nb 0.39058(17) -0.25161(11) 1.17132(14) 0.0408(7) Uani 1 1 d . . .
O2 O 0.1477(11) -0.1253(7) 1.0569(8) 0.037(5) Uani 1 1 d . . .
Nb3 Nb 0.24634(17) -0.20389(11) 1.27015(13) 0.0381(7) Uani 1 1 d . . .
O3 O 0.1794(11) -0.1686(7) 1.1852(8) 0.038(5) Uani 1 1 d . . .
Nb4 Nb 0.24410(17) -0.15913(11) 1.03039(13) 0.0391(7) Uani 1 1 d . . .
O4 O 0.3358(10) -0.2424(7) 1.2383(8) 0.035(5) Uani 1 1 d . . .
O11 O 0.6865(18) -0.0418(12) 1.4345(12) 0.119(10) Uani 1 1 d . . .
H11J H 0.6407 -0.0569 1.4075 0.179 Uiso 1 1 calc R . .
C11 C 0.707(2) 0.0089(15) 1.411(2) 0.068(11) Uani 1 1 d . . .
O12 O 0.5506(13) -0.0530(9) 1.3270(10) 0.061(6) Uani 1 1 d . . .
C12 C 0.785(2) 0.0419(17) 1.4479(18) 0.082(11) Uani 1 1 d . . .
H12A H 0.8214 0.0278 1.4893 0.099 Uiso 1 1 calc R . .
O13 O 0.5144(13) 0.0243(8) 1.2570(10) 0.050(5) Uani 1 1 d . . .
C13 C 0.807(3) 0.096(2) 1.422(3) 0.106(15) Uani 1 1 d . . .
H13A H 0.8564 0.1193 1.4472 0.127 Uiso 1 1 calc R . .
C14 C 0.757(3) 0.1143(18) 1.361(2) 0.088(13) Uani 1 1 d . . .
H14A H 0.7756 0.1497 1.3448 0.105 Uiso 1 1 calc R . .
C15 C 0.680(2) 0.0840(15) 1.3218(18) 0.067(10) Uani 1 1 d . . .
H15A H 0.6472 0.0982 1.2796 0.080 Uiso 1 1 calc R . .
C16 C 0.653(2) 0.0308(15) 1.3481(16) 0.051(9) Uani 1 1 d . . .
C17 C 0.569(2) -0.0014(16) 1.3081(18) 0.054(9) Uani 1 1 d . . .
O21 O 0.0430(11) -0.0309(8) 1.1012(9) 0.043(5) Uani 1 1 d . . .
C21 C 0.056(2) 0.0280(12) 1.1189(13) 0.040(7) Uani 1 1 d . . .
O22 O 0.2162(11) -0.0468(8) 1.1662(8) 0.038(4) Uani 1 1 d . . .
C22 C -0.021(2) 0.0661(13) 1.1027(15) 0.057(9) Uani 1 1 d . . .
H22A H -0.0794 0.0506 1.0802 0.068 Uiso 1 1 calc R . .
O23 O 0.3040(13) 0.0357(8) 1.1921(9) 0.046(5) Uani 1 1 d . . .
C23 C -0.010(2) 0.1256(16) 1.1200(18) 0.078(11) Uani 1 1 d . . .
H23A H -0.0619 0.1505 1.1097 0.094 Uiso 1 1 calc R . .
C24 C 0.072(3) 0.1506(14) 1.1516(18) 0.081(12) Uani 1 1 d . . .
H24A H 0.0771 0.1921 1.1623 0.097 Uiso 1 1 calc R . .
C25 C 0.151(2) 0.1138(13) 1.1681(16) 0.062(9) Uani 1 1 d . . .
H25A H 0.2083 0.1308 1.1899 0.075 Uiso 1 1 calc R . .
C26 C 0.1433(19) 0.0515(13) 1.1519(14) 0.043(7) Uani 1 1 d . . .
C27 C 0.225(2) 0.0127(14) 1.1706(13) 0.038(7) Uani 1 1 d . . .
O31 O -0.0553(16) -0.0155(10) 1.2404(12) 0.088(8) Uani 1 1 d . . .
H31A H -0.0195 -0.0262 1.2210 0.131 Uiso 1 1 calc R . .
C31 C -0.044(2) -0.0508(16) 1.2934(18) 0.062(9) Uani 1 1 d . . .
O32 O 0.0757(13) -0.0827(8) 1.2213(10) 0.048(5) Uani 1 1 d . . .
C32 C -0.105(2) -0.0405(16) 1.330(2) 0.080(11) Uani 1 1 d . . .
H32A H -0.1525 -0.0118 1.3165 0.095 Uiso 1 1 calc R . .
O33 O 0.1530(13) -0.1483(8) 1.3027(9) 0.048(5) Uani 1 1 d . . .
C33 C -0.090(3) -0.0763(19) 1.388(2) 0.093(13) Uani 1 1 d . . .
H33A H -0.1287 -0.0701 1.4134 0.111 Uiso 1 1 calc R . .
C34 C -0.024(3) -0.1185(18) 1.4080(19) 0.092(13) Uani 1 1 d . . .
H34A H -0.0192 -0.1421 1.4454 0.111 Uiso 1 1 calc R . .
C35 C 0.036(2) -0.1268(15) 1.3742(17) 0.066(10) Uani 1 1 d . . .
H35A H 0.0839 -0.1550 1.3894 0.080 Uiso 1 1 calc R . .
C36 C 0.027(2) -0.0938(14) 1.3171(16) 0.050(8) Uani 1 1 d . . .
C37 C 0.089(2) -0.1098(12) 1.2766(16) 0.042(8) Uani 1 1 d . . .
O41 O 0.5131(13) -0.2807(8) 1.2215(9) 0.049(5) Uani 1 1 d . . .
C41 C 0.600(2) -0.2592(16) 1.2398(15) 0.057(9) Uani 1 1 d . . .
O42 O 0.4587(12) -0.1686(7) 1.2003(9) 0.046(5) Uani 1 1 d . . .
C42 C 0.673(2) -0.2993(16) 1.2648(17) 0.069(10) Uani 1 1 d . . .
H42A H 0.6621 -0.3408 1.2682 0.083 Uiso 1 1 calc R . .
O43 O 0.5583(13) -0.0956(9) 1.2039(10) 0.056(6) Uani 1 1 d . . .
C43 C 0.762(3) -0.2781(19) 1.284(2) 0.090(13) Uani 1 1 d . . .
H43A H 0.8099 -0.3051 1.3033 0.108 Uiso 1 1 calc R . .
C44 C 0.781(2) -0.219(2) 1.276(2) 0.100(15) Uani 1 1 d . . .
H44A H 0.8414 -0.2053 1.2878 0.120 Uiso 1 1 calc R . .
C45 C 0.708(2) -0.1766(16) 1.2504(16) 0.069(10) Uani 1 1 d . . .
H45A H 0.7214 -0.1356 1.2460 0.082 Uiso 1 1 calc R . .
C46 C 0.6181(19) -0.1956(15) 1.2317(14) 0.047(8) Uani 1 1 d . . .
C47 C 0.5439(19) -0.1501(15) 1.2103(14) 0.040(8) Uani 1 1 d . . .
O51 O 0.2386(11) -0.1017(8) 0.9587(8) 0.043(5) Uani 1 1 d . . .
C51 C 0.2858(19) -0.0525(13) 0.9477(15) 0.042(7) Uani 1 1 d . . .
O52 O 0.3322(12) -0.0882(8) 1.0848(8) 0.043(5) Uani 1 1 d . . .
C52 C 0.273(2) -0.0347(13) 0.8842(15) 0.050(8) Uani 1 1 d . . .
H52A H 0.2335 -0.0564 0.8489 0.060 Uiso 1 1 calc R . .
O53 O 0.4139(13) -0.0038(8) 1.1157(10) 0.054(6) Uani 1 1 d . . .
C53 C 0.319(3) 0.0152(17) 0.8723(17) 0.074(11) Uani 1 1 d . . .
H53A H 0.3075 0.0280 0.8287 0.089 Uiso 1 1 calc R . .
C54 C 0.381(2) 0.0466(16) 0.9207(18) 0.071(10) Uani 1 1 d . . .
H54A H 0.4152 0.0783 0.9107 0.085 Uiso 1 1 calc R . .
C55 C 0.393(2) 0.0306(13) 0.9856(17) 0.059(9) Uani 1 1 d . . .
H55A H 0.4317 0.0538 1.0202 0.070 Uiso 1 1 calc R . .
C56 C 0.3476(18) -0.0205(13) 0.9988(15) 0.039(7) Uani 1 1 d . . .
C57 C 0.3667(18) -0.0370(14) 1.0704(15) 0.039(7) Uani 1 1 d . . .
O71 O 0.3078(13) -0.2075(8) 1.3654(10) 0.047(5) Uani 1 1 d . . .
C71 C 0.3457(19) -0.1652(14) 1.4123(15) 0.047(8) Uani 1 1 d . . .
O72 O 0.3239(11) -0.1236(7) 1.2835(8) 0.038(5) Uani 1 1 d . . .
C72 C 0.3694(4) -0.1871(3) 1.4794(3) 0.064(10) Uani 1 1 d . . .
H72A H 0.3613 -0.2280 1.4886 0.076 Uiso 1 1 calc R . .
O73 O 0.3662(4) -0.0316(3) 1.3194(3) 0.060(6) Uani 1 1 d R . .
C73 C 0.4047(4) -0.1448(3) 1.5301(3) 0.084(12) Uani 1 1 d R . .
H73A H 0.4149 -0.1570 1.5738 0.100 Uiso 1 1 d R . .
C74 C 0.4256(4) -0.0837(3) 1.5175(3) 0.076(11) Uani 1 1 d R . .
H74A H 0.4527 -0.0568 1.5522 0.092 Uiso 1 1 d R . .
C75 C 0.4045(4) -0.0647(3) 1.4516(3) 0.066(10) Uani 1 1 d R . .
H75A H 0.4179 -0.0249 1.4421 0.079 Uiso 1 1 d R . .
C76 C 0.3636(4) -0.1051(3) 1.4004(3) 0.048(8) Uani 1 1 d R . .
C77 C 0.3493(4) -0.0849(3) 1.3315(3) 0.045(8) Uani 1 1 d R . .
O81 O 0.1716(4) -0.2713(3) 1.2656(3) 0.050(5) Uani 1 1 d R . .
C81 C 0.0984(4) -0.3164(3) 1.2412(3) 0.067(10) Uani 1 1 d R . .
H81A H 0.1020 -0.3460 1.2766 0.080 Uiso 1 1 calc R . .
C82 C 0.0069(4) -0.2803(3) 1.2259(3) 0.101(14) Uani 1 1 d RD . .
H82A H 0.0041 -0.2606 1.2655 0.151 Uiso 1 1 calc R . .
H82B H -0.0442 -0.3080 1.2099 0.151 Uiso 1 1 calc R . .
H82C H 0.0039 -0.2499 1.1926 0.151 Uiso 1 1 calc R . .
C83 C 0.1126(4) -0.3505(3) 1.1824(3) 0.122(16) Uani 1 1 d RD . .
H83A H 0.1708 -0.3714 1.1966 0.183 Uiso 1 1 d R . .
H83B H 0.1119 -0.3216 1.1481 0.183 Uiso 1 1 d R . .
H83C H 0.0639 -0.3798 1.1655 0.183 Uiso 1 1 d R . .
O91 O 0.3577(4) -0.3316(3) 1.1445(3) 0.054(6) Uani 1 1 d R . .
C91 C 0.3852(4) -0.3953(3) 1.1424(3) 0.115(16) Uani 1 1 d R . .
H91A H 0.4336 -0.4014 1.1851 0.138 Uiso 1 1 calc R . .
C92 C 0.4354(4) -0.4009(3) 1.0921(3) 0.15(2) Uani 1 1 d RD . .
H92A H 0.4798 -0.3684 1.0987 0.225 Uiso 1 1 calc R . .
H92B H 0.3919 -0.3981 1.0482 0.225 Uiso 1 1 calc R . .
H92C H 0.4665 -0.4397 1.0974 0.225 Uiso 1 1 calc R . .
C93 C 0.3132(4) -0.4390(3) 1.1440(3) 0.133(19) Uani 1 1 d RD . .
H93A H 0.2894 -0.4281 1.1791 0.199 Uiso 1 1 d R . .
H93B H 0.3389 -0.4796 1.1516 0.199 Uiso 1 1 d R . .
H93C H 0.2643 -0.4380 1.1024 0.199 Uiso 1 1 d R . .
O101 O -0.0074(4) -0.1491(3) 1.1007(3) 0.041(5) Uani 1 1 d R . .
C101 C -0.1058(4) -0.1451(3) 1.0756(3) 0.103(15) Uani 1 1 d R . .
H10G H -0.1182 -0.1878 1.0612 0.123 Uiso 1 1 calc R . .
C102 C -0.1401(4) -0.1161(3) 1.0098(3) 0.133(18) Uani 1 1 d RD . .
H10A H -0.2063 -0.1146 0.9956 0.200 Uiso 1 1 calc R . .
H10B H -0.1204 -0.1396 0.9787 0.200 Uiso 1 1 calc R . .
H10C H -0.1161 -0.0752 1.0123 0.200 Uiso 1 1 calc R . .
C103 C -0.1483(4) -0.1457(3) 1.1246(3) 0.18(3) Uani 1 1 d RD . .
H10D H -0.1104 -0.1679 1.1625 0.269 Uiso 1 1 d R . .
H10E H -0.1563 -0.1044 1.1373 0.269 Uiso 1 1 d R . .
H10F H -0.2074 -0.1654 1.1076 0.269 Uiso 1 1 d R . .
C61 C 0.5132(4) -0.1795(3) 0.9599(3) 0.094(12) Uiso 1 1 d RD . .
C62 C 0.5715(4) -0.1837(3) 0.9194(3) 0.084(11) Uiso 1 1 d RD . .
H62A H 0.5574 -0.1655 0.8778 0.100 Uiso 1 1 calc R . .
C63 C 0.6514(4) -0.2175(3) 0.9481(3) 0.087(12) Uiso 1 1 d RD . .
H63A H 0.6973 -0.2185 0.9282 0.105 Uiso 1 1 d R . .
C64 C 0.6625(4) -0.2499(3) 1.0064(3) 0.090(12) Uiso 1 1 d RD . .
H64A H 0.7159 -0.2725 1.0256 0.108 Uiso 1 1 d R . .
C65 C 0.5938(4) -0.2484(3) 1.0361(3) 0.066(9) Uiso 1 1 d RD . .
H65A H 0.6012 -0.2701 1.0752 0.079 Uiso 1 1 d R . .
C66 C 0.5139(4) -0.2146(3) 1.0075(3) 0.044(8) Uiso 1 1 d RD . .
C67 C 0.4456(4) -0.2148(3) 1.0402(3) 0.045(8) Uiso 1 1 d R . .
O61 O 0.4384(4) -0.1534(3) 0.9214(3) 0.135(10) Uiso 1 1 d R . .
H61A H 0.3975 -0.1560 0.9385 0.202 Uiso 1 1 calc R . .
O62 O 0.3706(12) -0.1841(8) 1.0111(9) 0.059(6) Uiso 1 1 d . . .
O63 O 0.4588(12) -0.2420(8) 1.0945(9) 0.048(5) Uiso 1 1 d . . .
O111 O 0.1817(11) -0.2193(8) 0.9757(9) 0.048(5) Uiso 1 1 d D . .
C111 C 0.160(2) -0.277(2) 0.9557(16) 0.16(2) Uiso 1 1 d D . .
C112 C 0.235(3) -0.3118(16) 0.939(2) 0.12(2) Uiso 0.67 1 d PD . .
H11D H 0.2505 -0.2906 0.9042 0.181 Uiso 0.67 1 calc PR . .
H11E H 0.2136 -0.3523 0.9239 0.181 Uiso 0.67 1 calc PR . .
H11F H 0.2888 -0.3145 0.9774 0.181 Uiso 0.67 1 calc PR . .
C113 C 0.076(3) -0.289(2) 0.8980(19) 0.11(2) Uiso 0.67 1 d PD . .
H11A H 0.0799 -0.2672 0.8600 0.166 Uiso 0.67 1 calc PR . .
H11B H 0.0224 -0.2762 0.9085 0.166 Uiso 0.67 1 calc PR . .
H11C H 0.0715 -0.3325 0.8884 0.166 Uiso 0.67 1 calc PR . .
C114 C 0.140(3) -0.3185(16) 1.008(3) 0.16(3) Uiso 0.67 1 d PD . .
H11G H 0.0905 -0.3015 1.0201 0.242 Uiso 0.67 1 calc PR . .
H11H H 0.1944 -0.3213 1.0459 0.242 Uiso 0.67 1 calc PR . .
H11I H 0.1236 -0.3587 0.9892 0.242 Uiso 0.67 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'
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
O13 Bi1 O53 81.8(7) . . ?
O13 Bi1 O23 85.0(7) . . ?
O53 Bi1 O23 74.2(6) . . ?
O13 Bi1 O73 85.0(5) . . ?
O53 Bi1 O73 146.8(5) . . ?
O23 Bi1 O73 74.4(5) . . ?
O13 Bi1 O43 77.0(6) . . ?
O53 Bi1 O43 78.5(6) . . ?
O23 Bi1 O43 149.1(6) . . ?
O73 Bi1 O43 127.7(5) . . ?
O13 Bi1 O12 52.6(6) . . ?
O53 Bi1 O12 125.5(6) . . ?
O23 Bi1 O12 122.0(6) . . ?
O73 Bi1 O12 65.4(4) . . ?
O43 Bi1 O12 64.6(6) . . ?
O13 Bi1 C17 26.2(8) . . ?
O53 Bi1 C17 103.3(9) . . ?
O23 Bi1 C17 105.3(9) . . ?
O73 Bi1 C17 75.1(6) . . ?
O43 Bi1 C17 67.2(8) . . ?
O12 Bi1 C17 26.5(7) . . ?
O101 Nb1 O3 101.1(5) . . ?
O101 Nb1 O2 99.3(5) . . ?
O3 Nb1 O2 94.6(7) . . ?
O101 Nb1 O21 90.3(5) . . ?
O3 Nb1 O21 160.1(7) . . ?
O2 Nb1 O21 99.7(7) . . ?
O101 Nb1 O22 167.9(5) . . ?
O3 Nb1 O22 87.6(7) . . ?
O2 Nb1 O22 88.3(6) . . ?
O21 Nb1 O22 79.1(7) . . ?
O101 Nb1 O32 89.5(5) . . ?
O3 Nb1 O32 83.1(7) . . ?
O2 Nb1 O32 171.2(7) . . ?
O21 Nb1 O32 80.6(7) . . ?
O22 Nb1 O32 83.1(6) . . ?
Nb4 O1 Nb2 154.7(8) . . ?
O91 Nb2 O4 101.0(5) . . ?
O91 Nb2 O1 101.3(5) . . ?
O4 Nb2 O1 93.1(6) . . ?
O91 Nb2 O41 88.9(6) . . ?
O4 Nb2 O41 101.8(7) . . ?
O1 Nb2 O41 160.1(7) . . ?
O91 Nb2 O42 166.0(5) . . ?
O4 Nb2 O42 89.1(7) . . ?
O1 Nb2 O42 87.7(7) . . ?
O41 Nb2 O42 79.5(7) . . ?
O91 Nb2 O63 90.4(5) . . ?
O4 Nb2 O63 168.3(6) . . ?
O1 Nb2 O63 82.3(6) . . ?
O41 Nb2 O63 80.6(7) . . ?
O42 Nb2 O63 80.0(7) . . ?
Nb4 O2 Nb1 145.4(10) . . ?
O81 Nb3 O4 97.7(5) . . ?
O81 Nb3 O3 97.7(5) . . ?
O4 Nb3 O3 93.9(7) . . ?
O81 Nb3 O71 96.2(6) . . ?
O4 Nb3 O71 101.0(7) . . ?
O3 Nb3 O71 158.0(7) . . ?
O81 Nb3 O72 173.2(5) . . ?
O4 Nb3 O72 88.6(7) . . ?
O3 Nb3 O72 84.4(7) . . ?
O71 Nb3 O72 80.0(7) . . ?
O81 Nb3 O33 90.1(5) . . ?
O4 Nb3 O33 171.8(7) . . ?
O3 Nb3 O33 82.5(7) . . ?
O71 Nb3 O33 80.6(7) . . ?
O72 Nb3 O33 83.7(6) . . ?
Nb1 O3 Nb3 153.8(9) . . ?
O111 Nb4 O1 98.6(7) . . ?
O111 Nb4 O2 100.0(7) . . ?
O1 Nb4 O2 95.5(7) . . ?
O111 Nb4 O51 94.7(8) . . ?
O1 Nb4 O51 159.1(7) . . ?
O2 Nb4 O51 98.0(7) . . ?
O111 Nb4 O52 170.5(7) . . ?
O1 Nb4 O52 84.8(7) . . ?
O2 Nb4 O52 88.4(7) . . ?
O51 Nb4 O52 79.7(7) . . ?
O111 Nb4 O62 90.9(7) . . ?
O1 Nb4 O62 83.4(7) . . ?
O2 Nb4 O62 169.1(7) . . ?
O51 Nb4 O62 80.3(7) . . ?
O52 Nb4 O62 80.7(7) . . ?
Nb2 O4 Nb3 149.5(9) . . ?
O11 C11 C12 119(4) . . ?
O11 C11 C16 121(3) . . ?
C12 C11 C16 120(3) . . ?
C17 O12 Bi1 82.2(19) . . ?
C13 C12 C11 119(4) . . ?
C17 O13 Bi1 103.5(19) . . ?
C14 C13 C12 120(4) . . ?
C13 C14 C15 124(4) . . ?
C14 C15 C16 117(4) . . ?
C15 C16 C11 120(3) . . ?
C15 C16 C17 118(3) . . ?
C11 C16 C17 122(3) . . ?
O12 C17 O13 121(3) . . ?
O12 C17 C16 119(3) . . ?
O13 C17 C16 120(3) . . ?
O12 C17 Bi1 71.3(18) . . ?
O13 C17 Bi1 50.3(15) . . ?
C16 C17 Bi1 170(3) . . ?
C21 O21 Nb1 137.5(18) . . ?
O21 C21 C26 122(3) . . ?
O21 C21 C22 118(3) . . ?
C26 C21 C22 120(3) . . ?
C27 O22 Nb1 135.3(18) . . ?
C23 C22 C21 119(3) . . ?
C27 O23 Bi1 106.7(17) . . ?
C24 C23 C22 123(3) . . ?
C23 C24 C25 119(3) . . ?
C24 C25 C26 120(3) . . ?
C21 C26 C25 118(3) . . ?
C21 C26 C27 122(3) . . ?
C25 C26 C27 120(3) . . ?
O23 C27 O22 119(3) . . ?
O23 C27 C26 121(3) . . ?
O22 C27 C26 120(3) . . ?
O31 C31 C36 125(3) . . ?
O31 C31 C32 116(3) . . ?
C36 C31 C32 119(3) . . ?
C37 O32 Nb1 132.6(18) . . ?
C31 C32 C33 116(3) . . ?
C37 O33 Nb3 136.6(19) . . ?
C34 C33 C32 124(3) . . ?
C33 C34 C35 120(4) . . ?
C34 C35 C36 121(3) . . ?
C35 C36 C31 121(3) . . ?
C35 C36 C37 119(3) . . ?
C31 C36 C37 121(3) . . ?
O32 C37 O33 126(3) . . ?
O32 C37 C36 118(3) . . ?
O33 C37 C36 116(3) . . ?
C41 O41 Nb2 137.4(19) . . ?
O41 C41 C42 120(3) . . ?
O41 C41 C46 121(3) . . ?
C42 C41 C46 119(3) . . ?
C47 O42 Nb2 133.7(17) . . ?
C43 C42 C41 120(3) . . ?
C47 O43 Bi1 101.3(16) . . ?
C44 C43 C42 121(4) . . ?
C43 C44 C45 120(4) . . ?
C46 C45 C44 121(3) . . ?
C45 C46 C41 118(3) . . ?
C45 C46 C47 120(3) . . ?
C41 C46 C47 122(3) . . ?
O43 C47 O42 119(3) . . ?
O43 C47 C46 123(3) . . ?
O42 C47 C46 118(3) . . ?
C51 O51 Nb4 138.6(18) . . ?
O51 C51 C52 119(3) . . ?
O51 C51 C56 122(3) . . ?
C52 C51 C56 119(3) . . ?
C57 O52 Nb4 136.1(18) . . ?
C51 C52 C53 120(3) . . ?
C57 O53 Bi1 107.0(17) . . ?
C54 C53 C52 123(3) . . ?
C53 C54 C55 118(3) . . ?
C54 C55 C56 119(3) . . ?
C51 C56 C55 120(3) . . ?
C51 C56 C57 123(3) . . ?
C55 C56 C57 117(3) . . ?
O53 C57 O52 120(3) . . ?
O53 C57 C56 122(3) . . ?
O52 C57 C56 119(3) . . ?
C71 O71 Nb3 134.1(17) . . ?
O71 C71 C76 125(2) . . ?
O71 C71 C72 115(2) . . ?
C76 C71 C72 120(2) . . ?
C77 O72 Nb3 132.5(11) . . ?
C73 C72 C71 117.5(13) . . ?
C77 O73 Bi1 101.10(13) . . ?
C72 C73 C74 122.2 . . ?
C75 C74 C73 118.4 . . ?
C76 C75 C74 120.2 . . ?
C71 C76 C75 121.6(13) . . ?
C71 C76 C77 119.4(13) . . ?
C75 C76 C77 118.5 . . ?
O73 C77 O72 118.9(7) . . ?
O73 C77 C76 120.8 . . ?
O72 C77 C76 120.2(8) . . ?
C81 O81 Nb3 161.8(2) . . ?
O81 C81 C83 108.9 . . ?
O81 C81 C82 105.9 . . ?
C83 C81 C82 115.5 . . ?
C91 O91 Nb2 148.72(19) . . ?
O91 C91 C93 113.2 . . ?
O91 C91 C92 108.4 . . ?
C93 C91 C92 121.5 . . ?
C101 O101 Nb1 148.05(19) . . ?
C103 C101 O101 114.1 . . ?
C103 C101 C102 127.3 . . ?
O101 C101 C102 113.2 . . ?
C66 C61 O61 123.1 . . ?
C66 C61 C62 126.5 . . ?
O61 C61 C62 104.0 . . ?
C63 C62 C61 113.7 . . ?
C64 C63 C62 120.0 . . ?
C63 C64 C65 120.0 . . ?
C66 C65 C64 120.0 . . ?
C61 C66 C65 117.0 . . ?
C61 C66 C67 124.7 . . ?
C65 C66 C67 117.5 . . ?
O63 C67 O62 122.5(12) . . ?
O63 C67 C66 121.5(8) . . ?
O62 C67 C66 116.0(8) . . ?
C67 O62 Nb4 138.0(12) . . ?
C67 O63 Nb2 138.5(11) . . ?
C111 O111 Nb4 155.9(17) . . ?
O111 C111 C113 119(3) . . ?
O111 C111 C112 115(3) . . ?
C113 C111 C112 104(3) . . ?
O111 C111 C114 114(3) . . ?
C113 C111 C114 100(3) . . ?
C112 C111 C114 103(3) . . ?
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 O13 2.205(19) . ?
Bi1 O53 2.326(19) . ?
Bi1 O23 2.352(17) . ?
Bi1 O73 2.536(6) . ?
Bi1 O43 2.598(17) . ?
Bi1 O12 2.67(2) . ?
Bi1 C17 2.79(3) . ?
Nb1 O101 1.851(6) . ?
Nb1 O3 1.880(16) . ?
Nb1 O2 1.903(15) . ?
Nb1 O21 1.944(17) . ?
Nb1 O22 2.118(17) . ?
Nb1 O32 2.204(18) . ?
O1 Nb4 1.890(16) . ?
O1 Nb2 1.914(16) . ?
Nb2 O91 1.854(6) . ?
Nb2 O4 1.881(15) . ?
Nb2 O41 1.944(19) . ?
Nb2 O42 2.081(17) . ?
Nb2 O63 2.213(17) . ?
O2 Nb4 1.891(15) . ?
Nb3 O81 1.846(6) . ?
Nb3 O4 1.906(14) . ?
Nb3 O3 1.930(17) . ?
Nb3 O71 1.944(19) . ?
Nb3 O72 2.082(16) . ?
Nb3 O33 2.151(17) . ?
Nb4 O111 1.810(18) . ?
Nb4 O51 1.953(17) . ?
Nb4 O52 2.133(18) . ?
Nb4 O62 2.174(18) . ?
O11 C11 1.29(3) . ?
C11 C12 1.40(4) . ?
C11 C16 1.41(4) . ?
O12 C17 1.25(3) . ?
C12 C13 1.38(5) . ?
O13 C17 1.27(4) . ?
C13 C14 1.33(5) . ?
C14 C15 1.38(4) . ?
C15 C16 1.41(4) . ?
C16 C17 1.48(4) . ?
O21 C21 1.33(3) . ?
C21 C26 1.39(3) . ?
C21 C22 1.39(3) . ?
O22 C27 1.30(3) . ?
C22 C23 1.34(4) . ?
O23 C27 1.26(3) . ?
C23 C24 1.34(4) . ?
C24 C25 1.39(4) . ?
C25 C26 1.40(4) . ?
C26 C27 1.45(3) . ?
O31 C31 1.33(4) . ?
C31 C36 1.40(4) . ?
C31 C32 1.41(4) . ?
O32 C37 1.27(3) . ?
C32 C33 1.42(4) . ?
O33 C37 1.27(3) . ?
C33 C34 1.33(4) . ?
C34 C35 1.35(4) . ?
C35 C36 1.38(4) . ?
C36 C37 1.51(4) . ?
O41 C41 1.34(3) . ?
C41 C42 1.39(4) . ?
C41 C46 1.43(4) . ?
O42 C47 1.32(3) . ?
C42 C43 1.36(4) . ?
O43 C47 1.23(3) . ?
C43 C44 1.35(5) . ?
C44 C45 1.41(4) . ?
C45 C46 1.37(4) . ?
C46 C47 1.47(4) . ?
O51 C51 1.36(3) . ?
C51 C52 1.36(4) . ?
C51 C56 1.38(4) . ?
O52 C57 1.31(3) . ?
C52 C53 1.36(4) . ?
O53 C57 1.24(3) . ?
C53 C54 1.34(4) . ?
C54 C55 1.38(4) . ?
C55 C56 1.39(3) . ?
C56 C57 1.50(4) . ?
O71 C71 1.35(3) . ?
C71 C76 1.38(3) . ?
C71 C72 1.44(3) . ?
O72 C77 1.285(17) . ?
C72 C73 1.3911 . ?
O73 C77 1.2353 . ?
C73 C74 1.4149 . ?
C74 C75 1.3968 . ?
C75 C76 1.3844 . ?
C76 C77 1.4768 . ?
O81 C81 1.4559 . ?
C81 C83 1.5300 . ?
C81 C82 1.5478 . ?
O91 C91 1.4555 . ?
C91 C93 1.4645 . ?
C91 C92 1.5099 . ?
O101 C101 1.4302 . ?
C101 C103 1.3926 . ?
C101 C102 1.4711 . ?
C61 C66 1.2663 . ?
C61 O61 1.3052 . ?
C61 C62 1.4279 . ?
C62 C63 1.3900 . ?
C63 C64 1.3900 . ?
C64 C65 1.3905 . ?
C65 C66 1.3900 . ?
C66 C67 1.4287 . ?
C67 O63 1.257(18) . ?
C67 O62 1.301(19) . ?
O111 C111 1.34(4) . ?
C111 C113 1.49(2) . ?
C111 C112 1.51(2) . ?
C111 C114 1.53(2) . ?
