#------------------------------------------------------------------------------
#$Date: 2016-03-23 15:35:57 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179337 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/34/4323499.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_4323499
loop_
_publ_author_name
'Jennifer L. Jolas'
'Silke Hoppe'
'Kenton H. Whitmire'
_publ_contact_author
; 
Dr. Kenton. H. Whitmire
Chemistry Department MS 60
Rice University
6100 Main Street
Houston TX 77005-1892
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 Aryloxides: Synthesis,
 Characterization, and Structures of [NaBi(OC6F5)4(THF)]∞ and
 Na4Bi2(μ6-O)(OC6F5)8(THF)4
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3335
_journal_page_last               3340
_journal_paper_doi               10.1021/ic961481j
_journal_volume                  36
_journal_year                    1997
_chemical_formula_moiety         Na4Bi2(O)(OC6F5)8(OC4H8)4
_chemical_formula_structural     Na4Bi2(O)(OC6F5)8(OC4H8)4
_chemical_formula_sum            'C64 H32 Bi2 F40 Na4 O13'
_chemical_formula_weight         2278.82
_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     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                108.47(3)
_cell_angle_beta                 102.78(3)
_cell_angle_gamma                108.61(3)
_cell_formula_units_Z            1
_cell_length_a                   14.059(3)
_cell_length_b                   14.060(3)
_cell_length_c                   11.531(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      14.940
_cell_measurement_theta_min      7.500
_cell_volume                     1912.6(11)
_computing_cell_refinement       'TEXSAN 5.0'
_computing_data_collection       'TEXSAN 5.0'
_computing_data_reduction        'TEXSAN 5.0'
_computing_molecular_graphics    'SHELXTL-PLUS (Siemens, 1992)'
_computing_publication_material  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      193(2)
_diffrn_measurement_device       'Rigaku AFC5S'
_diffrn_measurement_method       ω-scans
_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  0.0908
_diffrn_reflns_av_sigmaI/netI    0.1038
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            5628
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.08
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    4.774
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.8005
_exptl_absorpt_correction_type   psi-scans
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.978
_exptl_crystal_description       diamond
_exptl_crystal_F_000             1090
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.3
_refine_diff_density_max         2.048
_refine_diff_density_min         -1.780
_refine_diff_density_rms         0.176
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.066
_refine_ls_goodness_of_fit_obs   1.110
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     498
_refine_ls_number_reflns         5331
_refine_ls_number_restraints     189
_refine_ls_restrained_S_all      1.070
_refine_ls_restrained_S_obs      1.113
_refine_ls_R_factor_all          0.1335
_refine_ls_R_factor_obs          0.0833
_refine_ls_shift/esd_max         0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1008P)²+25.4112P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.2296
_refine_ls_wR_factor_obs         0.2000
_reflns_number_observed          3863
_reflns_number_total             5331
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic961481j_1.cif
_cod_data_source_block           Compound_2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.1008P)^2^+25.4112P] where P=(Fo^2^+2Fc^2^)/3'
was changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.1008P)^2^+25.4112P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1912.6(7)
_cod_database_code               4323499
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_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
Bi1 Bi 0.48499(6) 0.04608(6) 0.18407(8) 0.0434(3) Uani 0.710(5) d P .
Na1 Na 0.48499(6) 0.04608(6) 0.18407(8) 0.0434(3) Uani 0.290(5) d P .
Bi2 Bi 0.6716(3) 0.0087(3) 0.1005(3) 0.092(2) Uani 0.173(4) d P .
Na2 Na 0.6716(3) 0.0087(3) 0.1005(3) 0.092(2) Uani 0.827(4) d P .
Bi3 Bi 0.4058(4) -0.2001(4) -0.0520(4) 0.094(2) Uani 0.116(4) d P .
Na3 Na 0.4058(4) -0.2001(4) -0.0520(4) 0.094(2) Uani 0.884(4) d P .
O1 O 0.5000 0.0000 0.0000 0.064(4) Uani 1 d S .
O10 O 0.3108(8) -0.0961(8) 0.0502(10) 0.060(3) Uani 1 d D .
C11 C 0.2278(11) -0.1250(10) 0.0858(12) 0.052(4) Uani 1 d D .
C12 C 0.1383(12) -0.2247(12) 0.0134(15) 0.072(5) Uani 1 d D .
C13 C 0.0515(13) -0.2557(14) 0.0474(17) 0.085(6) Uani 1 d D .
C14 C 0.0489(13) -0.1878(15) 0.1594(17) 0.098(7) Uani 1 d D .
C15 C 0.1343(13) -0.0890(13) 0.2349(17) 0.077(6) Uani 1 d D .
C16 C 0.2212(12) -0.0599(12) 0.1997(15) 0.065(5) Uani 1 d D .
F12 F 0.1414(9) -0.2938(9) -0.0971(11) 0.100(4) Uani 1 d D .
F13 F -0.0300(11) -0.3567(12) -0.0250(15) 0.148(6) Uani 1 d D .
F14 F -0.0370(11) -0.2203(13) 0.1969(16) 0.148(6) Uani 1 d D .
F15 F 0.1354(12) -0.0205(12) 0.3482(13) 0.130(5) Uani 1 d D .
F16 F 0.3044(9) 0.0386(8) 0.2778(11) 0.095(4) Uani 1 d D .
O20 O 0.4293(10) 0.1595(9) 0.1033(10) 0.072(3) Uani 1 d D .
C21 C 0.3903(10) 0.2301(11) 0.1586(12) 0.056(4) Uiso 1 d D .
C22 C 0.2818(12) 0.1975(13) 0.1274(16) 0.077(5) Uiso 1 d D .
C23 C 0.2373(14) 0.2665(14) 0.1776(20) 0.098(7) Uiso 1 d D .
C24 C 0.3025(13) 0.3682(14) 0.2668(20) 0.097(7) Uiso 1 d D .
C25 C 0.4074(14) 0.4068(15) 0.2969(22) 0.105(7) Uiso 1 d D .
C26 C 0.4533(13) 0.3379(12) 0.2471(18) 0.081(6) Uiso 1 d D .
F22 F 0.2155(10) 0.0932(10) 0.0366(13) 0.114(4) Uiso 1 d D .
F23 F 0.1292(13) 0.2252(15) 0.1406(18) 0.165(7) Uiso 1 d D .
F24 F 0.2579(14) 0.4378(14) 0.3237(18) 0.171(7) Uiso 1 d D .
F25 F 0.4754(14) 0.5151(13) 0.3852(18) 0.168(7) Uiso 1 d D .
F26 F 0.5614(11) 0.3763(12) 0.2804(15) 0.129(5) Uiso 1 d D .
O30 O 0.5424(9) -0.0935(8) 0.1703(10) 0.064(3) Uani 1 d D .
C31 C 0.5654(10) -0.1359(9) 0.2577(12) 0.054(4) Uani 1 d D .
C32 C 0.6383(13) -0.1807(13) 0.2569(15) 0.069(5) Uani 1 d D .
C33 C 0.6640(15) -0.2237(15) 0.3437(17) 0.082(6) Uani 1 d D .
C34 C 0.6144(14) -0.2253(15) 0.4308(16) 0.078(6) Uani 1 d D .
C35 C 0.5412(14) -0.1830(15) 0.4358(17) 0.080(6) Uani 1 d D .
C36 C 0.5177(13) -0.1390(13) 0.3479(14) 0.060(5) Uani 1 d D .
F32 F 0.6860(10) -0.1833(10) 0.1655(11) 0.095(4) Uani 1 d D .
F33 F 0.7361(12) -0.2674(12) 0.3375(14) 0.124(5) Uani 1 d D .
F34 F 0.6387(11) -0.2679(10) 0.5183(11) 0.107(4) Uani 1 d D .
F35 F 0.4933(11) -0.1841(11) 0.5233(12) 0.108(4) Uani 1 d D .
F36 F 0.4439(10) -0.0959(10) 0.3535(11) 0.095(4) Uani 1 d D .
O40 O 0.6587(8) 0.1643(8) 0.2329(10) 0.062(3) Uani 1 d D .
C41 C 0.7247(9) 0.2426(10) 0.3521(13) 0.056(4) Uani 1 d D .
C42 C 0.7813(12) 0.3506(11) 0.3745(14) 0.069(5) Uani 1 d D .
C43 C 0.8520(16) 0.4299(13) 0.4935(16) 0.093(7) Uani 1 d D .
C44 C 0.8636(18) 0.4039(13) 0.5962(16) 0.119(10) Uani 1 d D .
C45 C 0.8093(17) 0.3003(14) 0.5826(15) 0.103(8) Uani 1 d D .
C46 C 0.7405(13) 0.2211(13) 0.4629(12) 0.068(5) Uani 1 d D .
F42 F 0.7670(10) 0.3772(9) 0.2696(12) 0.101(4) Uani 1 d D .
F43 F 0.9046(12) 0.5338(9) 0.5075(16) 0.148(6) Uani 1 d D .
F44 F 0.9334(14) 0.4838(13) 0.7174(14) 0.175(8) Uani 1 d D .
F45 F 0.8214(16) 0.2749(14) 0.6875(12) 0.174(8) Uani 1 d D .
F46 F 0.6880(10) 0.1174(9) 0.4486(11) 0.098(4) Uani 1 d D .
O100 O 0.1368(11) -0.0825(13) -0.2733(16) 0.112(5) Uani 1 d D .
C101 C 0.0504(23) -0.1744(29) -0.2694(32) 0.120(6) Uiso 0.80(3) d PD 1
H1A H 0.0658(23) -0.2402(29) -0.2825(32) 0.080 Uiso 0.80(3) calc PR 1
H1B H 0.0347(23) -0.1515(29) -0.1879(32) 0.080 Uiso 0.80(3) calc PR 1
C102 C -0.0277(20) -0.1895(28) -0.3745(31) 0.120(6) Uiso 0.80(3) d PD 1
H2A H -0.0792(20) -0.1632(28) -0.3444(31) 0.080 Uiso 0.80(3) calc PR 1
H2B H -0.0673(20) -0.2696(28) -0.4317(31) 0.080 Uiso 0.80(3) calc PR 1
C103 C 0.0109(22) -0.1343(26) -0.4481(25) 0.120(6) Uiso 0.80(3) d PD 1
H3A H 0.0264(22) -0.1838(26) -0.5166(25) 0.080 Uiso 0.80(3) calc PR 1
H3B H -0.0453(22) -0.1162(26) -0.4922(25) 0.080 Uiso 0.80(3) calc PR 1
C104 C 0.1024(24) -0.0389(26) -0.3713(32) 0.120(6) Uiso 0.80(3) d PD 1
H4A H 0.0875(24) 0.0260(26) -0.3332(32) 0.080 Uiso 0.80(3) calc PR 1
H4B H 0.1536(24) -0.0228(26) -0.4166(32) 0.080 Uiso 0.80(3) calc PR 1
C111 C 0.0431(52) -0.0987(108) -0.2141(71) 0.120(6) Uiso 0.20(3) d PD 2
H1C H 0.0201(52) -0.1659(108) -0.1975(71) 0.080 Uiso 0.20(3) calc PR 2
H1D H 0.0534(52) -0.0322(108) -0.1397(71) 0.080 Uiso 0.20(3) calc PR 2
C112 C -0.0145(41) -0.1114(98) -0.3381(83) 0.120(6) Uiso 0.20(3) d PD 2
H2C H 0.0024(41) -0.0381(98) -0.3400(83) 0.080 Uiso 0.20(3) calc PR 2
H2D H -0.0927(41) -0.1477(98) -0.3573(83) 0.080 Uiso 0.20(3) calc PR 2
C113 C 0.0146(52) -0.1776(75) -0.4347(56) 0.120(6) Uiso 0.20(3) d PD 2
H3C H 0.0196(52) -0.2405(75) -0.4166(56) 0.080 Uiso 0.20(3) calc PR 2
H3D H -0.0389(52) -0.2066(75) -0.5235(56) 0.080 Uiso 0.20(3) calc PR 2
C114 C 0.1178(62) -0.1035(105) -0.4233(49) 0.120(6) Uiso 0.20(3) d PD 2
H4C H 0.1184(62) -0.0403(105) -0.4442(49) 0.080 Uiso 0.20(3) calc PR 2
H4D H 0.1597(62) -0.1394(105) -0.4635(49) 0.080 Uiso 0.20(3) calc PR 2
O200 O 0.3559(15) -0.3638(12) 0.0005(18) 0.122(6) Uani 1 d D .
C201 C 0.2670(54) -0.3851(48) 0.0652(75) 0.191(12) Uiso 0.55(3) d PD 1
H1E H 0.2803(54) -0.3213(48) 0.1451(75) 0.080 Uiso 0.55(3) calc PR 1
H1F H 0.1919(54) -0.4190(48) 0.0033(75) 0.080 Uiso 0.55(3) calc PR 1
C202 C 0.3056(49) -0.4604(39) 0.0882(45) 0.191(12) Uiso 0.55(3) d PD 1
H2E H 0.2704(49) -0.4929(39) 0.1405(45) 0.080 Uiso 0.55(3) calc PR 1
H2F H 0.3842(49) -0.4230(39) 0.1365(45) 0.080 Uiso 0.55(3) calc PR 1
C203 C 0.2800(55) -0.5459(37) -0.0399(60) 0.191(12) Uiso 0.55(3) d PD 1
H3E H 0.3034(55) -0.6033(37) -0.0302(60) 0.080 Uiso 0.55(3) calc PR 1
H3F H 0.2016(55) -0.5815(37) -0.0893(60) 0.080 Uiso 0.55(3) calc PR 1
C204 C 0.3356(72) -0.4933(31) -0.1061(55) 0.191(12) Uiso 0.55(3) d PD 1
H4E H 0.2903(72) -0.5155(31) -0.1974(55) 0.080 Uiso 0.55(3) calc PR 1
H4F H 0.4032(72) -0.5017(31) -0.1029(55) 0.080 Uiso 0.55(3) calc PR 1
C211 C 0.2909(70) -0.3792(49) 0.0946(78) 0.191(12) Uiso 0.45(3) d PD 2
H1G H 0.3349(70) -0.3605(49) 0.1852(78) 0.080 Uiso 0.45(3) calc PR 2
H1H H 0.2362(70) -0.3490(49) 0.0917(78) 0.080 Uiso 0.45(3) calc PR 2
C212 C 0.2541(39) -0.4907(40) 0.0038(71) 0.191(12) Uiso 0.45(3) d PD 2
H2G H 0.2253(39) -0.4989(40) -0.0870(71) 0.080 Uiso 0.45(3) calc PR 2
H2H H 0.1967(39) -0.5407(40) 0.0209(71) 0.080 Uiso 0.45(3) calc PR 2
C213 C 0.3471(63) -0.5162(58) 0.0230(83) 0.191(12) Uiso 0.45(3) d PD 2
H3G H 0.3806(63) -0.4994(58) 0.1163(83) 0.080 Uiso 0.45(3) calc PR 2
H3H H 0.3254(63) -0.5956(58) -0.0300(83) 0.080 Uiso 0.45(3) calc PR 2
C214 C 0.4207(57) -0.4505(56) -0.0167(108) 0.191(12) Uiso 0.45(3) d PD 2
H4G H 0.4153(57) -0.4888(56) -0.1078(108) 0.080 Uiso 0.45(3) calc PR 2
H4H H 0.4961(57) -0.4150(56) 0.0446(108) 0.080 Uiso 0.45(3) calc PR 2
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
O1 Bi1 O40 78.1(3) . . y
O1 Bi1 O30 76.8(3) . . y
O40 Bi1 O30 88.5(4) . . y
O1 Bi1 O20 77.4(3) . . y
O40 Bi1 O20 87.9(4) . . y
O30 Bi1 O20 154.1(4) . . y
O1 Bi1 O10 79.0(3) . . y
O40 Bi1 O10 157.1(4) . . y
O30 Bi1 O10 86.9(4) . . y
O20 Bi1 O10 86.6(4) . . y
O40 Na2 O1 72.0(3) . . y
O40 Na2 O30 86.1(4) . . y
O1 Na2 O30 70.3(3) . . y
O40 Na2 O10 86.5(4) . 2_655 y
O1 Na2 O10 72.5(3) . 2_655 y
O30 Na2 O10 142.6(4) . 2_655 y
O40 Na2 O20 142.1(4) . 2_655 y
O1 Na2 O20 70.1(3) . 2_655 y
O30 Na2 O20 81.1(4) . 2_655 y
O10 Na2 O20 82.6(4) 2_655 2_655 y
O40 Na2 O100 87.3(5) . 2_655 y
O1 Na2 O100 159.3(4) . 2_655 y
O30 Na2 O100 108.5(5) . 2_655 y
O10 Na2 O100 107.7(5) 2_655 2_655 y
O20 Na2 O100 130.6(5) 2_655 2_655 y
O40 Na2 F22 151.2(4) . 2_655 y
O1 Na2 F22 124.8(3) . 2_655 y
O30 Na2 F22 120.4(4) . 2_655 y
O10 Na2 F22 78.5(4) 2_655 2_655 y
O20 Na2 F22 60.2(4) 2_655 2_655 y
O100 Na2 F22 74.4(5) 2_655 2_655 y
O40 Na3 O20 83.7(4) 2_655 2_655 y
O40 Na3 O30 136.8(4) 2_655 . y
O20 Na3 O30 79.6(4) 2_655 . y
O40 Na3 O10 84.9(4) 2_655 . y
O20 Na3 O10 137.8(4) 2_655 . y
O30 Na3 O10 81.6(4) . . y
O40 Na3 O200 135.2(5) 2_655 . y
O20 Na3 O200 113.2(5) 2_655 . y
O30 Na3 O200 87.9(5) . . y
O10 Na3 O200 103.4(5) . . y
O40 Na3 O1 69.5(3) 2_655 . y
O20 Na3 O1 68.1(3) 2_655 . y
O30 Na3 O1 67.4(3) . . y
O10 Na3 O1 69.9(3) . . y
O200 Na3 O1 154.9(5) . . y
O40 Na3 F42 63.2(4) 2_655 2_655 y
O20 Na3 F42 109.7(4) 2_655 2_655 y
O30 Na3 F42 159.8(4) . 2_655 y
O10 Na3 F42 100.7(4) . 2_655 y
O200 Na3 F42 72.0(5) . 2_655 y
O1 Na3 F42 132.4(3) . 2_655 y
Bi1 O1 Na2 88.38(9) 2_655 2_655 y
Bi1 O1 Na2 91.62(9) . 2_655 y
Bi1 O1 Na2 91.62(9) 2_655 . y
Bi1 O1 Na2 88.38(9) . . y
Na1 O1 Na3 91.34(11) 2_655 2_655 y
Bi1 O1 Na3 91.34(11) 2_655 2_655 y
Bi1 O1 Na3 88.66(11) . 2_655 y
Na2 O1 Na3 92.91(14) 2_655 2_655 y
Na2 O1 Na3 87.09(14) . 2_655 y
Bi1 O1 Na3 88.66(11) 2_655 . y
Bi1 O1 Na3 91.34(11) . . y
Na2 O1 Na3 87.09(14) 2_655 . y
Na2 O1 Na3 92.91(14) . . y
C11 O10 Bi1 126.8(8) . . ?
C11 O10 Na2 125.8(7) . 2_655 ?
Bi1 O10 Na2 83.9(3) . 2_655 ?
C11 O10 Na3 132.9(8) . . ?
Bi1 O10 Na3 85.5(4) . . ?
Na2 O10 Na3 86.2(4) 2_655 . ?
Na2 O10 Bi3 86.2(4) 2_655 . ?
O10 C11 C12 122.9(11) . . ?
O10 C11 C16 123.6(12) . . ?
C12 C11 C16 113.4(13) . . ?
C13 C12 F12 119.7(13) . . ?
C13 C12 C11 124.0(13) . . ?
F12 C12 C11 116.3(12) . . ?
C12 C13 F13 120.2(14) . . ?
C12 C13 C14 120.0(13) . . ?
F13 C13 C14 119.8(13) . . ?
C15 C14 C13 118.9(14) . . ?
C15 C14 F14 120.8(14) . . ?
C13 C14 F14 120.3(14) . . ?
F15 C15 C16 119.3(13) . . ?
F15 C15 C14 120.5(13) . . ?
C16 C15 C14 120.2(13) . . ?
F16 C16 C15 118.3(12) . . ?
F16 C16 C11 118.2(12) . . ?
C15 C16 C11 123.5(13) . . ?
C16 F16 Na1 107.6(8) . . ?
C21 O20 Bi1 127.8(7) . . ?
C21 O20 Na1 127.8(7) . . ?
C21 O20 Na2 125.4(9) . 2_655 ?
Bi1 O20 Na2 84.5(4) . 2_655 ?
C21 O20 Na3 128.4(8) . 2_655 ?
Bi1 O20 Na3 84.5(4) . 2_655 ?
Na2 O20 Na3 92.3(4) 2_655 2_655 ?
O20 C21 C22 120.6(12) . . ?
O20 C21 C26 123.9(13) . . ?
C22 C21 C26 115.5(14) . . ?
C23 C22 F22 118.6(13) . . ?
C23 C22 C21 123.2(14) . . ?
F22 C22 C21 118.1(13) . . ?
C24 C23 C22 118.3(16) . . ?
C24 C23 F23 123.4(15) . . ?
C22 C23 F23 118.1(15) . . ?
C23 C24 C25 121.6(17) . . ?
C23 C24 F24 118.8(15) . . ?
C25 C24 F24 119.4(15) . . ?
C24 C25 C26 120.2(16) . . ?
C24 C25 F25 121.7(15) . . ?
C26 C25 F25 117.9(15) . . ?
C25 C26 F26 120.6(14) . . ?
C25 C26 C21 120.8(14) . . ?
F26 C26 C21 118.6(14) . . ?
C22 F22 Na2 111.6(9) . 2_655 ?
C31 O30 Bi1 130.7(8) . . ?
C31 O30 Na2 124.6(8) . . ?
Bi1 O30 Na2 83.0(4) . . ?
Na1 O30 Na2 83.0(4) . . ?
C31 O30 Na3 125.1(7) . . ?
Bi1 O30 Na3 87.0(4) . . ?
Na2 O30 Na3 93.5(4) . . ?
O30 C31 C36 123.6(12) . . ?
O30 C31 C32 120.2(12) . . ?
C36 C31 C32 116.2(13) . . ?
C33 C32 F32 119.3(13) . . ?
C33 C32 C31 122.0(13) . . ?
F32 C32 C31 118.8(12) . . ?
C34 C33 F33 121.1(13) . . ?
C34 C33 C32 119.7(14) . . ?
F33 C33 C32 119.2(14) . . ?
C35 C34 C33 121.1(14) . . ?
C35 C34 F34 118.2(13) . . ?
C33 C34 F34 120.7(14) . . ?
F35 C35 C34 120.6(13) . . ?
F35 C35 C36 121.4(14) . . ?
C34 C35 C36 118.0(14) . . ?
C31 C36 F36 119.1(12) . . ?
C31 C36 C35 123.0(14) . . ?
F36 C36 C35 117.9(12) . . ?
C41 O40 Bi1 124.6(8) . . ?
C41 O40 Na2 130.3(7) . . ?
Bi1 O40 Na2 85.2(4) . . ?
C41 O40 Na3 124.3(8) . 2_655 ?
Bi1 O40 Na3 87.7(4) . 2_655 ?
Na1 O40 Na3 87.7(4) . 2_655 ?
Na2 O40 Na3 91.8(4) . 2_655 ?
O40 C41 C42 122.6(12) . . ?
O40 C41 C46 122.4(12) . . ?
C42 C41 C46 115.1(12) . . ?
C43 C42 F42 119.0(13) . . ?
C43 C42 C41 123.3(14) . . ?
F42 C42 C41 117.7(12) . . ?
C44 C43 F43 121.5(14) . . ?
C44 C43 C42 118.6(14) . . ?
F43 C43 C42 119.8(15) . . ?
C43 C44 C45 121.5(15) . . ?
C43 C44 F44 119.2(15) . . ?
C45 C44 F44 119.3(16) . . ?
C46 C45 C44 119.4(15) . . ?
C46 C45 F45 119.5(15) . . ?
C44 C45 F45 121.0(14) . . ?
F46 C46 C45 119.6(13) . . ?
F46 C46 C41 118.5(11) . . ?
C45 C46 C41 121.9(14) . . ?
C42 F42 Na3 109.8(8) . 2_655 ?
C101 O100 C104 116.2(18) . . ?
C111 O100 C114 123.9(25) . . ?
C111 O100 C112 45.2(14) . . ?
C114 O100 C112 79.0(20) . . ?
C111 O100 C113 81.1(20) . . ?
C114 O100 C113 46.9(15) . . ?
C112 O100 C113 43.4(13) . . ?
C101 O100 Na2 116.0(14) . 2_655 ?
C104 O100 Na2 127.7(13) . 2_655 ?
C111 O100 Na2 114.0(29) . 2_655 ?
C114 O100 Na2 122.1(29) . 2_655 ?
C112 O100 Na2 157.3(27) . 2_655 ?
C113 O100 Na2 157.8(30) . 2_655 ?
C102 C101 O100 96.0(17) . . ?
C101 C102 C103 113.6(19) . . ?
C104 C103 C102 111.8(20) . . ?
C103 C104 O100 93.3(17) . . ?
C112 C111 O100 80.7(22) . . ?
C111 C112 C113 109.0(37) . . ?
C111 C112 O100 54.1(17) . . ?
C113 C112 O100 67.8(16) . . ?
C114 C113 C112 104.7(35) . . ?
C114 C113 O100 54.4(17) . . ?
C112 C113 O100 68.9(16) . . ?
C113 C114 O100 78.7(22) . . ?
C211 O200 C214 109.8(38) . . ?
C201 O200 C204 105.8(32) . . ?
C211 O200 C212 46.7(15) . . ?
C214 O200 C212 78.6(17) . . ?
C201 O200 Na3 118.9(20) . . ?
C211 O200 Na3 123.8(24) . . ?
C214 O200 Na3 123.6(23) . . ?
C204 O200 Na3 122.7(19) . . ?
C212 O200 Na3 153.0(22) . . ?
C202 C201 O200 82.9(22) . . ?
C201 C202 C203 106.4(33) . . ?
C204 C203 C202 106.7(30) . . ?
C203 C204 O200 92.3(23) . . ?
C212 C211 O200 78.8(22) . . ?
C211 C212 C213 105.9(34) . . ?
C211 C212 O200 54.4(17) . . ?
C213 C212 O200 80.6(23) . . ?
C214 C213 C212 107.6(33) . . ?
C213 C214 O200 88.6(25) . . ?
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 O1 2.0937(9) . y
Bi1 O40 2.292(10) . y
Bi1 O30 2.324(10) . y
Bi1 O20 2.331(11) . y
Bi1 O10 2.372(10) . y
Bi1 Na2 3.214(4) 2_655 y
Na2 O40 2.326(11) . y
Na2 O1 2.380(4) . y
Na2 O30 2.392(12) . y
Na2 O10 2.438(11) 2_655 y
Na2 O20 2.448(11) 2_655 y
Na2 O100 2.614(15) 2_655 y
Na2 F22 2.863(14) 2_655 y
Na3 O40 2.354(12) 2_655 y
Na3 O20 2.455(13) 2_655 y
Na3 O30 2.461(11) . y
Na3 O10 2.481(12) . y
Na3 O200 2.490(14) . y
Na3 O1 2.496(5) . y
Na3 F42 2.808(13) 2_655 y
O1 Bi1 2.0937(9) 2_655 y
O1 Na2 2.380(4) 2_655 y
O1 Na3 2.496(5) 2_655 y
O10 C11 1.31(2) . ?
O10 Na2 2.438(11) 2_655 y
C11 C12 1.38(2) . ?
C11 C16 1.39(2) . ?
C12 C13 1.35(2) . ?
C12 F12 1.36(2) . ?
C13 F13 1.35(2) . ?
C13 C14 1.36(2) . ?
C14 C15 1.35(2) . ?
C14 F14 1.36(2) . ?
C15 F15 1.35(2) . ?
C15 C16 1.35(2) . ?
C16 F16 1.34(2) . ?
O20 C21 1.34(2) . ?
O20 Na2 2.448(11) 2_655 y
O20 Na3 2.455(13) 2_655 y
C21 C22 1.37(2) . ?
C21 C26 1.37(2) . ?
C22 C23 1.36(2) . ?
C22 F22 1.36(2) . ?
C23 C24 1.32(2) . ?
C23 F23 1.35(2) . ?
C24 C25 1.32(2) . ?
C24 F24 1.40(2) . ?
C25 C26 1.38(2) . ?
C25 F25 1.39(2) . ?
C26 F26 1.35(2) . ?
F22 Na2 2.863(14) 2_655 y
O30 C31 1.35(2) . ?
C31 C36 1.36(2) . ?
C31 C32 1.36(2) . ?
C32 C33 1.36(2) . ?
C32 F32 1.37(2) . ?
C33 C34 1.35(2) . ?
C33 F33 1.35(2) . ?
C34 C35 1.34(2) . ?
C34 F34 1.36(2) . ?
C35 F35 1.33(2) . ?
C35 C36 1.38(2) . ?
C36 F36 1.36(2) . ?
O40 C41 1.34(2) . ?
O40 Na3 2.354(12) 2_655 y
C41 C42 1.38(2) . ?
C41 C46 1.39(2) . ?
C42 C43 1.35(2) . ?
C42 F42 1.37(2) . ?
C43 C44 1.34(2) . ?
C43 F43 1.35(2) . ?
C44 C45 1.35(2) . ?
C44 F44 1.37(2) . ?
C45 C46 1.35(2) . ?
C45 F45 1.36(2) . ?
C46 F46 1.34(2) . ?
F42 Na3 2.808(13) 2_655 y
O100 C101 1.49(2) . ?
O100 C104 1.51(3) . ?
O100 C111 1.60(4) . ?
O100 C114 1.60(4) . ?
O100 C112 1.95(3) . ?
O100 C113 1.93(3) . ?
O100 Na2 2.614(15) 2_655 y
C101 C102 1.35(3) . ?
C102 C103 1.40(3) . ?
C103 C104 1.37(3) . ?
C111 C112 1.40(4) . ?
C112 C113 1.44(4) . ?
C113 C114 1.44(4) . ?
O200 C201 1.59(3) . ?
O200 C211 1.59(3) . ?
O200 C214 1.73(3) . ?
O200 C204 1.73(2) . ?
O200 C212 1.92(3) . ?
C201 C202 1.40(3) . ?
C202 C203 1.46(3) . ?
C203 C204 1.41(3) . ?
C211 C212 1.42(4) . ?
C212 C213 1.45(3) . ?
C213 C214 1.41(3) . ?
