#------------------------------------------------------------------------------
#$Date: 2015-04-01 17:14:51 +0300 (Wed, 01 Apr 2015) $
#$Revision: 134573 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/00/4300027.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_4300027
loop_
_publ_author_name
'Kenton H. Whitmire'
'Silke Hoppe'
'Orson Sydora'
'Jennifer L. Jolas'
'Carolyn M. Jones'
_publ_contact_author
;
Dr. Kenton. H. Whitmire
Chemistry Department MS 60
Rice University
Houston TX 77251-1892
U.S.A.
;
_publ_contact_author_email       whitmir@rice.edu
_publ_contact_author_fax         (1)-713-737-5652
_publ_contact_author_phone       (1)-713-737-5650
_publ_section_title
;
Oligomerization and Oxide Formation in Bismuth Aryl Alkoxides: Synthesis
and Characterization of
Bi4(μ4-O)(μ-OC6F5)6{μ3-OBi(μ-OC6F5)3}2(C6H5CH3),
Bi8(μ4-O)2(μ3-O)2(μ-OC6F5)16, Bi6(μ3-O)4(μ3-OC6F5){μ3-OBi(OC6F5)4}3,
NaBi4(μ3-O)2(OC6F5)9(THF)2, and Na2Bi4(μ3-O)2(OC6F5)10(THF)2
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              85
_journal_page_last               97
_journal_paper_doi               10.1021/ic990431m
_journal_volume                  39
_journal_year                    2000
_chemical_formula_moiety         NaBi4O2(OC6F5)9(THF)2
_chemical_formula_sum            'C62 H16 Bi4 F45 Na O13'
_chemical_formula_weight         2682.66
_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                 107.73(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   25.954(5)
_cell_length_b                   14.755(3)
_cell_length_c                   19.916(4)
_cell_measurement_reflns_used    24
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      13.56
_cell_measurement_theta_min      10.36
_cell_volume                     7265(3)
_computing_cell_refinement       TEXSAN
_computing_data_collection       TEXSAN
_computing_data_reduction        TEXSAN
_computing_molecular_graphics    SHELXL-93
_computing_publication_material  'SHELXTL PLUS'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      193(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       'Rigaku AFC5-S'
_diffrn_measurement_method       2theta-omega
_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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.1502
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            8353
_diffrn_reflns_theta_full        27.52
_diffrn_reflns_theta_max         27.52
_diffrn_reflns_theta_min         2.07
_diffrn_standards_decay_%        <1
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    9.844
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.5151
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   TEXSAN
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    2.453
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             4960
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.20
_refine_diff_density_max         3.475
_refine_diff_density_min         -2.303
_refine_diff_density_rms         0.319
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     559
_refine_ls_number_reflns         8353
_refine_ls_number_restraints     170
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.1641
_refine_ls_R_factor_gt           0.0680
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0498P)²+315.5903P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1415
_refine_ls_wR_factor_ref         0.1743
_reflns_number_gt                4889
_reflns_number_total             8353
_reflns_threshold_expression     >2sigma(I)
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' tag value 'monoclinc' was replaced with
'monoclinic' value as specified in the replacement file
'/home/robertas/cod-tools/perl-scripts/inputs/replacement_values.lst'.

'_exptl_absorpt_correction_type' tag value 'psi-scans' was replaced
with 'psi-scan' value as specified in the replacement file
'/home/robertas/cod-tools/perl-scripts/inputs/replacement_values.lst'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_database_code               4300027
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 0.00189(2) 0.20432(4) 0.16469(3) 0.02823(16) Uani 1 1 d . . .
Bi2 Bi -0.13133(2) 0.26066(4) 0.19415(3) 0.03007(17) Uani 1 1 d . . .
Na1 Na 0.0000 0.4212(6) 0.2500 0.039(2) Uani 1 2 d S . .
O100 O -0.0492(4) 0.2461(6) 0.2287(5) 0.027(2) Uani 1 1 d . . .
O11 O 0.0005(4) 0.3513(6) 0.1429(5) 0.035(3) Uani 1 1 d D . .
C11 C 0.0247(4) 0.3892(8) 0.0988(6) 0.033(4) Uani 1 1 d D . .
C12 C 0.0488(5) 0.4732(9) 0.1136(6) 0.036(4) Uani 1 1 d D . .
C13 C 0.0739(4) 0.5140(8) 0.0694(7) 0.042(4) Uani 1 1 d D . .
C14 C 0.0763(5) 0.4722(9) 0.0094(7) 0.047(5) Uani 1 1 d D . .
C15 C 0.0526(4) 0.3886(9) -0.0068(5) 0.043(4) Uani 1 1 d D . .
C16 C 0.0267(6) 0.3485(8) 0.0373(7) 0.045(4) Uani 1 1 d D . .
F12 F 0.0470(4) 0.5181(6) 0.1716(5) 0.056(3) Uani 1 1 d D . .
F13 F 0.0965(4) 0.5962(7) 0.0852(5) 0.066(3) Uani 1 1 d D . .
F14 F 0.1007(5) 0.5102(7) -0.0333(5) 0.072(4) Uani 1 1 d D . .
F15 F 0.0534(5) 0.3450(7) -0.0655(5) 0.071(3) Uani 1 1 d D . .
F16 F 0.0038(4) 0.2664(6) 0.0211(4) 0.049(3) Uani 1 1 d D . .
O21 O -0.1014(4) 0.2303(7) 0.3151(5) 0.038(3) Uani 1 1 d D . .
C21 C -0.1242(4) 0.2346(9) 0.3677(7) 0.061(6) Uani 1 1 d D . .
C22 C -0.1584(5) 0.3034(10) 0.3716(7) 0.052(5) Uani 1 1 d DU . .
C23 C -0.1805(4) 0.3091(10) 0.4268(7) 0.071(7) Uani 1 1 d D . .
C24 C -0.1688(6) 0.2449(12) 0.4784(7) 0.066(6) Uani 1 1 d D . .
C25 C -0.1356(5) 0.1747(10) 0.4755(6) 0.070(7) Uani 1 1 d D . .
C26 C -0.1139(6) 0.1693(9) 0.4198(8) 0.053(5) Uani 1 1 d D . .
F22 F -0.1708(4) 0.3683(7) 0.3214(5) 0.066(3) Uani 1 1 d D . .
F23 F -0.2130(5) 0.3781(9) 0.4308(6) 0.098(5) Uani 1 1 d D . .
F24 F -0.1909(5) 0.2487(10) 0.5322(6) 0.112(6) Uani 1 1 d D . .
F25 F -0.1238(5) 0.1101(10) 0.5256(6) 0.108(5) Uani 1 1 d D . .
F26 F -0.0802(5) 0.1013(7) 0.4179(5) 0.070(3) Uani 1 1 d D . .
O31 O -0.1051(4) 0.4018(6) 0.1965(5) 0.035(3) Uani 1 1 d D . .
C31 C -0.1344(5) 0.4776(9) 0.1844(5) 0.041(4) Uani 1 1 d D . .
C32 C -0.1092(5) 0.5605(10) 0.1851(7) 0.040(4) Uani 1 1 d D . .
C33 C -0.1369(6) 0.6419(8) 0.1759(5) 0.049(5) Uani 1 1 d D . .
C34 C -0.1911(6) 0.6426(9) 0.1658(8) 0.051(5) Uani 1 1 d D . .
C35 C -0.2178(5) 0.5624(10) 0.1630(5) 0.051(5) Uani 1 1 d D . .
C36 C -0.1893(6) 0.4816(8) 0.1726(8) 0.044(4) Uani 1 1 d D . .
F32 F -0.0553(3) 0.5623(6) 0.1946(5) 0.045(2) Uani 1 1 d D . .
F33 F -0.1099(4) 0.7211(6) 0.1777(6) 0.071(4) Uani 1 1 d D . .
F34 F -0.2178(4) 0.7211(7) 0.1573(6) 0.080(4) Uani 1 1 d D . .
F35 F -0.2717(4) 0.5602(7) 0.1500(6) 0.079(4) Uani 1 1 d D . .
F36 F -0.2168(3) 0.4024(6) 0.1701(5) 0.055(3) Uani 1 1 d D . .
O41 O -0.1033(4) 0.2225(6) 0.0994(5) 0.034(2) Uani 1 1 d D . .
C41 C -0.1300(5) 0.2258(7) 0.0306(6) 0.031(3) Uiso 1 1 d D . .
C42 C -0.1743(7) 0.2806(10) 0.0032(7) 0.075(8) Uani 1 1 d D . .
C43 C -0.2012(5) 0.2836(8) -0.0698(8) 0.053(5) Uani 1 1 d D . .
C44 C -0.1837(7) 0.2315(11) -0.1139(7) 0.072(7) Uani 1 1 d D . .
C45 C -0.1396(6) 0.1767(9) -0.0877(7) 0.065(6) Uani 1 1 d D . .
C46 C -0.1138(5) 0.1735(9) -0.0160(8) 0.053(5) Uani 1 1 d D . .
F42 F -0.1920(4) 0.3327(8) 0.0480(6) 0.073(3) Uani 1 1 d D . .
F43 F -0.2448(5) 0.3375(9) -0.0924(6) 0.097(5) Uani 1 1 d D . .
F44 F -0.2095(5) 0.2372(8) -0.1840(5) 0.090(5) Uani 1 1 d D . .
F45 F -0.1229(5) 0.1258(9) -0.1325(5) 0.097(5) Uani 1 1 d D . .
F46 F -0.0709(4) 0.1188(7) 0.0074(5) 0.065(3) Uani 1 1 d D . .
O51 O -0.0070(12) 0.0852(9) 0.2440(12) 0.035(5) Uiso 0.50 1 d PD . .
C51 C -0.0013(10) -0.0037(10) 0.2380(10) 0.030(3) Uiso 0.50 1 d PD . .
C52 C -0.0037(8) -0.0572(13) 0.2932(9) 0.030(3) Uiso 0.50 1 d PD . .
C53 C -0.0015(8) -0.1510(12) 0.2910(9) 0.030(3) Uiso 0.50 1 d PD . .
C54 C 0.0037(13) -0.1944(11) 0.2350(10) 0.030(3) Uiso 0.50 1 d PD . .
C55 C 0.0064(11) -0.1419(14) 0.1770(10) 0.030(3) Uiso 0.50 1 d PD . .
C56 C 0.0017(12) -0.0490(14) 0.1784(10) 0.030(3) Uiso 0.50 1 d PD . .
F52 F -0.0089(10) -0.0241(13) 0.3534(10) 0.065(7) Uiso 0.50 1 d PD . .
F53 F -0.0044(10) -0.2070(13) 0.3431(10) 0.080(8) Uiso 0.50 1 d PD . .
F54 F 0.0055(10) -0.2837(12) 0.2242(9) 0.079(8) Uiso 0.50 1 d PD . .
F55 F 0.0106(10) -0.1767(12) 0.1162(10) 0.079(7) Uiso 0.50 1 d PD . .
F56 F 0.0030(10) 0.0054(13) 0.1244(11) 0.067(7) Uiso 0.50 1 d PD . .
O61 O -0.1378(5) 0.0895(7) 0.1959(7) 0.050(3) Uani 1 1 d . . .
C61 C -0.1647(10) 0.0508(14) 0.2421(10) 0.075(8) Uani 1 1 d . . .
H61A H -0.1904 0.0936 0.2507 0.090 Uiso 1 1 calc R . .
H61B H -0.1387 0.0349 0.2870 0.090 Uiso 1 1 calc R . .
C62 C -0.1925(10) -0.0297(13) 0.2072(11) 0.067(7) Uani 1 1 d . . .
H62A H -0.2290 -0.0154 0.1784 0.080 Uiso 1 1 calc R . .
H62B H -0.1940 -0.0758 0.2412 0.080 Uiso 1 1 calc R . .
C63 C -0.1593(10) -0.0598(14) 0.1634(13) 0.073(7) Uani 1 1 d . . .
H63A H -0.1805 -0.0957 0.1238 0.088 Uiso 1 1 calc R . .
H63B H -0.1287 -0.0954 0.1908 0.088 Uiso 1 1 calc R . .
C64 C -0.1406(8) 0.0280(12) 0.1385(10) 0.046(5) Uani 1 1 d . . .
H64A H -0.1055 0.0208 0.1314 0.056 Uiso 1 1 calc R . .
H64B H -0.1664 0.0489 0.0950 0.056 Uiso 1 1 calc R . .
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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Na Na 0.0362 0.0249 '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
O100 Bi1 O100 67.5(4) . 2 ?
O100 Bi1 O11 82.1(3) . . ?
O100 Bi1 O11 83.4(3) 2 . ?
O100 Bi1 O51 68.3(6) . . ?
O100 Bi1 O51 73.1(6) 2 . ?
O11 Bi1 O51 147.4(5) . . ?
O100 Bi1 O51 71.5(6) . 2 ?
O100 Bi1 O51 66.7(6) 2 2 ?
O11 Bi1 O51 145.7(5) . 2 ?
O51 Bi1 O51 8.4(14) . 2 ?
O100 Bi1 O21 129.6(3) . 2 ?
O100 Bi1 O21 63.8(3) 2 2 ?
O11 Bi1 O21 80.6(3) . 2 ?
O51 Bi1 O21 107.6(7) . 2 ?
O51 Bi1 O21 99.5(7) 2 2 ?
O100 Bi1 O41 62.7(3) . . ?
O100 Bi1 O41 129.4(3) 2 . ?
O11 Bi1 O41 81.5(3) . . ?
O51 Bi1 O41 96.0(7) . . ?
O51 Bi1 O41 104.2(7) 2 . ?
O21 Bi1 O41 156.0(3) 2 . ?
O100 Bi1 Bi1 38.6(3) . 2 ?
O100 Bi1 Bi1 38.5(2) 2 2 ?
O11 Bi1 Bi1 101.0(2) . 2 ?
O51 Bi1 Bi1 46.9(4) . 2 ?
O51 Bi1 Bi1 44.9(4) 2 2 ?
O21 Bi1 Bi1 100.3(2) 2 2 ?
O41 Bi1 Bi1 98.62(19) . 2 ?
O100 Bi1 Na1 51.9(2) . . ?
O100 Bi1 Na1 51.9(2) 2 . ?
O11 Bi1 Na1 39.2(2) . . ?
O51 Bi1 Na1 108.5(4) . . ?
O51 Bi1 Na1 106.5(4) 2 . ?
O21 Bi1 Na1 87.2(2) 2 . ?
O41 Bi1 Na1 88.9(2) . . ?
Bi1 Bi1 Na1 61.82(7) 2 . ?
O100 Bi2 O31 78.9(3) . . ?
O100 Bi2 O41 72.0(4) . . ?
O31 Bi2 O41 94.4(4) . . ?
O100 Bi2 O21 69.4(4) . . ?
O31 Bi2 O21 99.0(4) . . ?
O41 Bi2 O21 135.4(3) . . ?
O100 Bi2 O61 87.6(4) . . ?
O31 Bi2 O61 166.2(4) . . ?
O41 Bi2 O61 78.8(4) . . ?
O21 Bi2 O61 78.3(4) . . ?
O11 Na1 O11 128.5(6) 2 . ?
O11 Na1 F32 97.0(3) 2 2 ?
O11 Na1 F32 125.5(3) . 2 ?
O11 Na1 F32 125.5(3) 2 . ?
O11 Na1 F32 97.0(3) . . ?
F32 Na1 F32 72.3(5) 2 . ?
O11 Na1 O31 91.6(3) 2 . ?
O11 Na1 O31 83.0(3) . . ?
F32 Na1 O31 129.5(4) 2 . ?
F32 Na1 O31 62.6(3) . . ?
O11 Na1 O31 83.0(3) 2 2 ?
O11 Na1 O31 91.6(3) . 2 ?
F32 Na1 O31 62.6(3) 2 2 ?
F32 Na1 O31 129.5(4) . 2 ?
O31 Na1 O31 167.5(6) . 2 ?
O11 Na1 F12 65.1(3) 2 2 ?
O11 Na1 F12 152.5(3) . 2 ?
F32 Na1 F12 67.2(3) 2 2 ?
F32 Na1 F12 61.5(3) . 2 ?
O31 Na1 F12 72.1(3) . 2 ?
O31 Na1 F12 115.1(3) 2 2 ?
O11 Na1 F12 152.5(3) 2 . ?
O11 Na1 F12 65.1(3) . . ?
F32 Na1 F12 61.5(3) 2 . ?
F32 Na1 F12 67.2(3) . . ?
O31 Na1 F12 115.1(3) . . ?
O31 Na1 F12 72.1(3) 2 . ?
F12 Na1 F12 115.3(5) 2 . ?
O11 Na1 O100 67.4(3) 2 . ?
O11 Na1 O100 66.3(3) . . ?
F32 Na1 O100 163.7(3) 2 . ?
F32 Na1 O100 120.1(3) . . ?
O31 Na1 O100 58.6(3) . . ?
O31 Na1 O100 108.9(4) 2 . ?
F12 Na1 O100 107.9(3) 2 . ?
F12 Na1 O100 131.4(3) . . ?
O11 Na1 O100 66.3(3) 2 2 ?
O11 Na1 O100 67.4(3) . 2 ?
F32 Na1 O100 120.1(3) 2 2 ?
F32 Na1 O100 163.7(3) . 2 ?
O31 Na1 O100 108.9(4) . 2 ?
O31 Na1 O100 58.6(3) 2 2 ?
F12 Na1 O100 131.4(3) 2 2 ?
F12 Na1 O100 107.9(3) . 2 ?
O100 Na1 O100 50.5(4) . 2 ?
O11 Na1 Bi1 92.4(3) 2 . ?
O11 Na1 Bi1 36.1(3) . . ?
F32 Na1 Bi1 145.76(19) 2 . ?
F32 Na1 Bi1 126.6(2) . . ?
O31 Na1 Bi1 82.8(3) . . ?
O31 Na1 Bi1 86.2(3) 2 . ?
F12 Na1 Bi1 145.0(3) 2 . ?
F12 Na1 Bi1 97.2(2) . . ?
O100 Na1 Bi1 37.1(2) . . ?
O100 Na1 Bi1 37.2(2) 2 . ?
O11 Na1 Bi1 36.1(3) 2 2 ?
O11 Na1 Bi1 92.4(3) . 2 ?
F32 Na1 Bi1 126.6(2) 2 2 ?
F32 Na1 Bi1 145.76(19) . 2 ?
O31 Na1 Bi1 86.2(3) . 2 ?
O31 Na1 Bi1 82.8(3) 2 2 ?
F12 Na1 Bi1 97.2(2) 2 2 ?
F12 Na1 Bi1 145.0(3) . 2 ?
O100 Na1 Bi1 37.2(2) . 2 ?
O100 Na1 Bi1 37.1(2) 2 2 ?
Bi1 Na1 Bi1 56.37(13) . 2 ?
Bi2 O100 Bi1 126.1(5) . . ?
Bi2 O100 Bi1 125.1(5) . 2 ?
Bi1 O100 Bi1 103.0(4) . 2 ?
Bi2 O100 Na1 109.2(4) . . ?
Bi1 O100 Na1 91.1(3) . . ?
Bi1 O100 Na1 91.0(3) 2 . ?
C11 O11 Bi1 123.6(7) . . ?
C11 O11 Na1 122.5(8) . . ?
Bi1 O11 Na1 104.7(4) . . ?
O11 C11 C16 123.4(12) . . ?
O11 C11 C12 120.3(11) . . ?
C16 C11 C12 116.3(10) . . ?
F12 C12 C11 119.7(11) . . ?
F12 C12 C13 118.6(12) . . ?
C11 C12 C13 121.7(10) . . ?
F13 C13 C14 118.8(12) . . ?
F13 C13 C12 120.1(12) . . ?
C14 C13 C12 121.1(10) . . ?
F14 C14 C13 121.8(13) . . ?
F14 C14 C15 119.7(12) . . ?
C13 C14 C15 118.5(10) . . ?
F15 C15 C14 120.8(12) . . ?
F15 C15 C16 119.1(12) . . ?
C14 C15 C16 120.1(10) . . ?
F16 C16 C11 118.1(12) . . ?
F16 C16 C15 119.7(12) . . ?
C11 C16 C15 122.2(11) . . ?
C12 F12 Na1 112.3(8) . . ?
C21 O21 Bi2 134.6(8) . . ?
C21 O21 Bi1 123.5(7) . 2 ?
Bi2 O21 Bi1 101.3(3) . 2 ?
O21 C21 C22 121.6(12) . . ?
O21 C21 C26 121.3(12) . . ?
C22 C21 C26 117.1(12) . . ?
F22 C22 C21 119.8(12) . . ?
F22 C22 C23 118.6(13) . . ?
C21 C22 C23 121.5(12) . . ?
F23 C23 C24 118.9(13) . . ?
F23 C23 C22 120.8(14) . . ?
C24 C23 C22 120.3(11) . . ?
C25 C24 C23 119.8(11) . . ?
C25 C24 F24 119.3(14) . . ?
C23 C24 F24 120.9(14) . . ?
F25 C25 C24 120.8(14) . . ?
F25 C25 C26 119.6(14) . . ?
C24 C25 C26 119.5(11) . . ?
F26 C26 C21 118.7(13) . . ?
F26 C26 C25 119.4(13) . . ?
C21 C26 C25 121.8(12) . . ?
C31 O31 Bi2 129.6(8) . . ?
C31 O31 Na1 116.6(8) . . ?
Bi2 O31 Na1 113.0(4) . . ?
O31 C31 C36 124.9(12) . . ?
O31 C31 C32 119.7(12) . . ?
C36 C31 C32 115.3(11) . . ?
F32 C32 C33 118.4(12) . . ?
F32 C32 C31 118.9(12) . . ?
C33 C32 C31 122.6(11) . . ?
F33 C33 C34 120.0(12) . . ?
F33 C33 C32 120.0(12) . . ?
C34 C33 C32 120.0(11) . . ?
F34 C34 C33 120.0(13) . . ?
F34 C34 C35 120.7(13) . . ?
C33 C34 C35 119.2(11) . . ?
F35 C35 C34 121.0(13) . . ?
F35 C35 C36 119.1(13) . . ?
C34 C35 C36 119.9(11) . . ?
F36 C36 C31 118.3(12) . . ?
F36 C36 C35 118.9(12) . . ?
C31 C36 C35 122.8(11) . . ?
C32 F32 Na1 117.5(7) . . ?
C41 O41 Bi2 129.8(8) . . ?
C41 O41 Bi1 129.9(7) . . ?
Bi2 O41 Bi1 99.1(3) . . ?
O41 C41 C46 120.3(12) . . ?
O41 C41 C42 122.6(11) . . ?
C46 C41 C42 117.1(11) . . ?
F42 C42 C41 118.7(12) . . ?
F42 C42 C43 120.0(14) . . ?
C41 C42 C43 121.2(11) . . ?
F43 C43 C44 122.4(14) . . ?
F43 C43 C42 117.8(14) . . ?
C44 C43 C42 119.8(11) . . ?
C43 C44 F44 118.6(15) . . ?
C43 C44 C45 119.9(12) . . ?
F44 C44 C45 121.5(15) . . ?
F45 C45 C44 118.8(14) . . ?
F45 C45 C46 121.1(15) . . ?
C44 C45 C46 120.0(11) . . ?
F46 C46 C41 119.9(13) . . ?
F46 C46 C45 118.1(14) . . ?
C41 C46 C45 122.0(12) . . ?
O51 O51 C51 86.8(19) 2 . ?
O51 O51 C51 77.4(19) 2 2 ?
C51 O51 C51 19.8(16) . 2 ?
O51 O51 Bi1 99(5) 2 . ?
C51 O51 Bi1 128.5(15) . . ?
C51 O51 Bi1 146.5(18) 2 . ?
O51 O51 Bi1 73(5) 2 2 ?
C51 O51 Bi1 140.8(15) . 2 ?
C51 O51 Bi1 121.0(16) 2 2 ?
Bi1 O51 Bi1 88.2(5) . 2 ?
C51 C51 C52 128(3) 2 2 ?
C51 C51 O51 83.8(14) 2 . ?
C52 C51 O51 147(2) 2 . ?
C51 C51 O51 76.4(15) 2 2 ?
C52 C51 O51 149(3) 2 2 ?
O51 C51 O51 16(3) . 2 ?
C51 C51 C52 36.7(18) 2 . ?
C52 C51 C52 95.0(19) 2 . ?
O51 C51 C52 117.6(18) . . ?
O51 C51 C52 112.6(18) 2 . ?
C51 C51 C56 149(3) 2 . ?
C52 C51 C56 21.4(12) 2 . ?
O51 C51 C56 126.2(19) . . ?
O51 C51 C56 130(2) 2 . ?
C52 C51 C56 116.0(14) . . ?
C51 C51 C56 23.4(19) 2 2 ?
C52 C51 C56 108.0(17) 2 2 ?
O51 C51 C56 104.6(14) . 2 ?
O51 C51 C56 99.1(15) 2 2 ?
C52 C51 C56 13.5(10) . 2 ?
C56 C51 C56 129.2(17) . 2 ?
C56 C52 C51 117(3) 2 2 ?
C56 C52 F52 14(4) 2 . ?
C51 C52 F52 108.9(17) 2 . ?
C56 C52 C51 132(4) 2 . ?
C51 C52 C51 15.5(16) 2 . ?
F52 C52 C51 123.4(17) . . ?
C56 C52 C53 105(4) 2 . ?
C51 C52 C53 137(2) 2 . ?
F52 C52 C53 114.1(17) . . ?
C51 C52 C53 122.5(13) . . ?
C56 C52 C55 77(3) 2 2 ?
C51 C52 C55 166(2) 2 2 ?
F52 C52 C55 85.1(14) . 2 ?
C51 C52 C55 151.4(16) . 2 ?
C53 C52 C55 29.1(12) . 2 ?
C56 C52 C52 164(4) 2 2 ?
C51 C52 C52 49.8(14) 2 2 ?
F52 C52 C52 158.6(11) . 2 ?
C51 C52 C52 35.3(10) . 2 ?
C53 C52 C52 87.3(9) . 2 ?
C55 C52 C52 116.3(10) 2 2 ?
C56 C52 F56 18(3) 2 2 ?
C51 C52 F56 100.3(14) 2 2 ?
F52 C52 F56 10.0(13) . 2 ?
C51 C52 F56 115.3(15) . 2 ?
C53 C52 F56 121.9(14) . 2 ?
C55 C52 F56 93.3(14) 2 2 ?
C52 C52 F56 149.9(9) 2 2 ?
C55 C53 C54 137(3) 2 2 ?
C55 C53 C54 162(3) 2 . ?
C54 C53 C54 24.7(19) 2 . ?
C55 C53 F53 49(2) 2 . ?
C54 C53 F53 90.0(18) 2 . ?
C54 C53 F53 113.3(16) . . ?
C55 C53 C52 76(2) 2 . ?
C54 C53 C52 144(2) 2 . ?
C54 C53 C52 121.5(13) . . ?
F53 C53 C52 125.1(17) . . ?
C55 C53 C56 57(2) 2 2 ?
C54 C53 C56 164(2) 2 2 ?
C54 C53 C56 140.7(16) . 2 ?
F53 C53 C56 105.8(15) . 2 ?
C52 C53 C56 19.7(12) . 2 ?
C55 C53 C53 167(3) 2 2 ?
C54 C53 C53 52.3(17) 2 2 ?
C54 C53 C53 29.0(10) . 2 ?
F53 C53 C53 142.1(11) . 2 ?
C52 C53 C53 92.6(9) . 2 ?
C56 C53 C53 112.1(9) 2 2 ?
C54 C54 C53 125(3) 2 2 ?
C54 C54 C53 30.1(15) 2 . ?
C53 C54 C53 99(2) 2 . ?
C54 C54 F54 100.0(10) 2 . ?
C53 C54 F54 132(2) 2 . ?
C53 C54 F54 128.8(16) . . ?
C54 C54 C55 145(2) 2 . ?
C53 C54 C55 19.7(15) 2 . ?
C53 C54 C55 117.8(14) . . ?
F54 C54 C55 113.3(16) . . ?
C54 C54 F53 164(6) 2 2 ?
C53 C54 F53 58.9(16) 2 2 ?
C53 C54 F53 157.4(16) . 2 ?
F54 C54 F53 73.3(13) . 2 ?
C55 C54 F53 40.2(11) . 2 ?
C54 C54 F54 55.3(8) 2 2 ?
C53 C54 F54 167(4) 2 2 ?
C53 C54 F54 84.4(13) . 2 ?
F54 C54 F54 44.8(13) . 2 ?
C55 C54 F54 156.7(17) . 2 ?
F53 C54 F54 116.8(12) 2 2 ?
C54 C54 C55 23.9(14) 2 2 ?
C53 C54 C55 104.6(19) 2 2 ?
C53 C54 C55 6.2(10) . 2 ?
F54 C54 C55 122.8(12) . 2 ?
C55 C54 C55 123.8(16) . 2 ?
F53 C54 C55 162.7(15) 2 2 ?
F54 C54 C55 78.2(10) 2 2 ?
C53 C55 F53 100(3) 2 2 ?
C53 C55 F55 146(3) 2 . ?
F53 C55 F55 46.3(14) 2 . ?
C53 C55 C56 98(2) 2 . ?
F53 C55 C56 159(2) 2 . ?
F55 C55 C56 115.3(17) . . ?
C53 C55 C52 75(2) 2 2 ?
F53 C55 C52 173(3) 2 2 ?
F55 C55 C52 138.6(19) . 2 ?
C56 C55 C52 23.5(10) . 2 ?
C53 C55 C54 23.0(18) 2 . ?
F53 C55 C54 78.4(19) 2 . ?
F55 C55 C54 124.4(19) . . ?
C56 C55 C54 120.2(13) . . ?
C52 C55 C54 97.0(12) 2 . ?
C53 C55 F52 121(2) 2 2 ?
F53 C55 F52 138.4(18) 2 2 ?
F55 C55 F52 92.4(15) . 2 ?
C56 C55 F52 23.4(11) . 2 ?
C52 C55 F52 46.2(9) 2 2 ?
C54 C55 F52 143.2(14) . 2 ?
C53 C55 C54 11.8(19) 2 2 ?
F53 C55 C54 88.6(16) 2 2 ?
F55 C55 C54 134.9(16) . 2 ?
C56 C55 C54 109.4(12) . 2 ?
C52 C55 C54 86.4(11) 2 2 ?
C54 C55 C54 11.3(9) . 2 ?
F52 C55 C54 132.6(12) 2 2 ?
C52 C56 F52 156(6) 2 2 ?
C52 C56 F56 155(4) 2 . ?
F52 C56 F56 14(2) 2 . ?
C52 C56 C55 80(3) 2 . ?
F52 C56 C55 113(3) 2 . ?
F56 C56 C55 123.5(18) . . ?
C52 C56 C51 42(3) 2 . ?
F52 C56 C51 123(3) 2 . ?
F56 C56 C51 114.7(19) . . ?
C55 C56 C51 121.7(14) . . ?
C52 C56 C53 56(3) 2 2 ?
F52 C56 C53 139(3) 2 2 ?
F56 C56 C53 148.6(18) . 2 ?
C55 C56 C53 25.2(10) . 2 ?
C51 C56 C53 96.8(11) . 2 ?
C52 C56 C51 35(3) 2 2 ?
F52 C56 C51 129(3) 2 2 ?
F56 C56 C51 121.7(15) . 2 ?
C55 C56 C51 114.4(12) . 2 ?
C51 C56 C51 7.6(9) . 2 ?
C53 C56 C51 89.7(11) 2 2 ?
F56 F52 C56 147(6) 2 2 ?
F56 F52 C52 148(4) 2 . ?
C56 F52 C52 10(3) 2 . ?
F56 F52 C55 153(4) 2 2 ?
C56 F52 C55 43.1(19) 2 2 ?
C52 F52 C55 48.7(11) . 2 ?
F55 F53 C55 84.1(19) 2 2 ?
F55 F53 C53 115(2) 2 . ?
C55 F53 C53 30.8(14) 2 . ?
F55 F53 C54 145(2) 2 2 ?
C55 F53 C54 61.4(14) 2 2 ?
C53 F53 C54 31.2(10) . 2 ?
F55 F53 F54 164(2) 2 2 ?
C55 F53 F54 108.4(19) 2 2 ?
C53 F53 F54 78.3(14) . 2 ?
C54 F53 F54 47.2(9) 2 2 ?
F54 F54 C54 79.9(10) 2 . ?
F54 F54 C54 55.3(8) 2 2 ?
C54 F54 C54 24.7(12) . 2 ?
F54 F54 F53 137.5(13) 2 2 ?
C54 F54 F53 59.5(12) . 2 ?
C54 F54 F53 83.5(10) 2 2 ?
F53 F55 C55 49.7(16) 2 . ?
F52 F56 C56 19(3) 2 . ?
F52 F56 C52 23(3) 2 2 ?
C56 F56 C52 7.3(13) . 2 ?
C61 O61 C64 110.0(13) . . ?
C61 O61 Bi2 117.0(11) . . ?
C64 O61 Bi2 127.1(10) . . ?
O61 C61 C62 106.6(16) . . ?
C61 C62 C63 103.7(18) . . ?
C62 C63 C64 103.8(16) . . ?
O61 C64 C63 102.8(14) . . ?
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 O100 2.189(9) . ?
Bi1 O100 2.193(10) 2 ?
Bi1 O11 2.210(9) . ?
Bi1 O51 2.421(18) . ?
Bi1 O51 2.504(18) 2 ?
Bi1 O21 2.519(10) 2 ?
Bi1 O41 2.655(10) . ?
Bi1 Bi1 3.4290(13) 2 ?
Bi1 Na1 3.630(8) . ?
Bi2 O100 2.042(10) . ?
Bi2 O31 2.188(9) . ?
Bi2 O41 2.290(9) . ?
Bi2 O21 2.338(9) . ?
Bi2 O61 2.532(11) . ?
Na1 O11 2.374(10) 2 ?
Na1 O11 2.374(10) . ?
Na1 F32 2.578(11) 2 ?
Na1 F32 2.578(11) . ?
Na1 O31 2.624(9) . ?
Na1 O31 2.624(9) 2 ?
Na1 F12 2.671(10) 2 ?
Na1 F12 2.671(10) . ?
Na1 O100 2.855(12) . ?
Na1 O100 2.855(12) 2 ?
Na1 Bi1 3.630(8) 2 ?
O100 Bi1 2.193(10) 2 ?
O11 C11 1.346(13) . ?
C11 C16 1.378(14) . ?
C11 C12 1.379(15) . ?
C12 F12 1.344(12) . ?
C12 C13 1.384(15) . ?
C13 F13 1.341(13) . ?
C13 C14 1.362(15) . ?
C14 F14 1.330(13) . ?
C14 C15 1.372(15) . ?
C15 F15 1.340(13) . ?
C15 C16 1.391(15) . ?
C16 F16 1.345(13) . ?
O21 C21 1.351(15) . ?
O21 Bi1 2.519(10) 2 ?
C21 C22 1.367(15) . ?
C21 C26 1.381(15) . ?
C22 F22 1.351(14) . ?
C22 C23 1.389(15) . ?
C23 F23 1.340(14) . ?
C23 C24 1.362(16) . ?
C24 C25 1.360(16) . ?
C24 F24 1.362(14) . ?
C25 F25 1.345(14) . ?
C25 C26 1.392(16) . ?
C26 F26 1.338(14) . ?
O31 C31 1.333(14) . ?
C31 C36 1.373(15) . ?
C31 C32 1.386(15) . ?
C32 F32 1.352(12) . ?
C32 C33 1.382(15) . ?
C33 F33 1.359(13) . ?
C33 C34 1.359(15) . ?
C34 F34 1.333(13) . ?
C34 C35 1.364(15) . ?
C35 F35 1.343(13) . ?
C35 C36 1.385(15) . ?
C36 F36 1.361(13) . ?
O41 C41 1.336(14) . ?
C41 C46 1.368(15) . ?
C41 C42 1.375(15) . ?
C42 F42 1.359(14) . ?
C42 C43 1.408(15) . ?
C43 F43 1.344(14) . ?
C43 C44 1.347(16) . ?
C44 F44 1.354(14) . ?
C44 C45 1.368(16) . ?
C45 F45 1.335(14) . ?
C45 C46 1.382(16) . ?
C46 F46 1.338(14) . ?
O51 O51 0.37(6) 2 ?
O51 C51 1.329(17) . ?
O51 C51 1.359(19) 2 ?
O51 Bi1 2.504(18) 2 ?
C51 C51 0.46(4) 2 ?
C51 C52 1.04(3) 2 ?
C51 O51 1.359(19) 2 ?
C51 C52 1.370(17) . ?
C51 C56 1.385(18) . ?
C51 C56 1.80(3) 2 ?
C52 C56 0.57(2) 2 ?
C52 C51 1.04(3) 2 ?
C52 F52 1.340(17) . ?
C52 C53 1.388(17) . ?
C52 C55 1.40(3) 2 ?
C52 C52 1.79(3) 2 ?
C52 F56 1.88(2) 2 ?
C53 C55 0.70(3) 2 ?
C53 C54 0.81(3) 2 ?
C53 C54 1.327(17) . ?
C53 F53 1.346(17) . ?
C53 C56 1.63(3) 2 ?
C53 C53 1.66(3) 2 ?
C54 C54 0.68(3) 2 ?
C54 C53 0.81(3) 2 ?
C54 F54 1.338(17) . ?
C54 C55 1.409(18) . ?
C54 F53 1.57(3) 2 ?
C54 F54 1.60(2) 2 ?
C54 C55 2.00(3) 2 ?
C55 C53 0.70(3) 2 ?
C55 F53 1.04(3) 2 ?
C55 F55 1.351(17) . ?
C55 C56 1.38(3) . ?
C55 C52 1.40(3) 2 ?
C55 F52 1.85(3) 2 ?
C55 C54 2.00(3) 2 ?
C56 C52 0.57(2) 2 ?
C56 F52 0.80(2) 2 ?
C56 F56 1.351(18) . ?
C56 C53 1.63(3) 2 ?
C56 C51 1.80(3) 2 ?
F52 F56 0.61(3) 2 ?
F52 C56 0.80(2) 2 ?
F52 C55 1.85(3) 2 ?
F53 F55 0.98(2) 2 ?
F53 C55 1.04(3) 2 ?
F53 C54 1.57(3) 2 ?
F53 F54 1.75(3) 2 ?
F54 F54 1.15(3) 2 ?
F54 C54 1.60(2) 2 ?
F54 F53 1.75(3) 2 ?
F55 F53 0.98(2) 2 ?
F56 F52 0.61(2) 2 ?
F56 C52 1.88(2) 2 ?
O61 C61 1.43(2) . ?
O61 C64 1.445(19) . ?
C61 C62 1.45(3) . ?
C62 C63 1.47(3) . ?
C63 C64 1.52(3) . ?
