#------------------------------------------------------------------------------
#$Date: 2015-04-02 14:22:18 +0300 (Thu, 02 Apr 2015) $
#$Revision: 134621 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/00/4300025.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_4300025
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         Bi8O4(OC6F5)16(CH2Cl2)3.37(H2O)2
_chemical_formula_sum            'C99.37 H10.74 Bi8 Cl6.74 F80 O22'
_chemical_formula_weight         4987.03
_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                112.19(3)
_cell_angle_beta                 104.46(3)
_cell_angle_gamma                100.58(3)
_cell_formula_units_Z            1
_cell_length_a                   14.292(3)
_cell_length_b                   15.111(3)
_cell_length_c                   17.545(4)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      7.15
_cell_measurement_theta_min      3.41
_cell_volume                     3230.0(18)
_computing_cell_refinement       'TEXSAN 5.0'
_computing_data_collection       'TEXSAN 5.0'
_computing_data_reduction        'TEXSAN 5.0'
_computing_molecular_graphics    SHELXL-93
_computing_publication_material  'SHELXL Plus'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      123(2)
_diffrn_measurement_device       'Rigaku AFC5-S'
_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  0.0257
_diffrn_reflns_av_sigmaI/netI    0.0601
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            8840
_diffrn_reflns_theta_max         22.50
_diffrn_reflns_theta_min         2.17
_diffrn_standards_decay_%        4.3
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    11.175
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.5593
_exptl_absorpt_correction_type   psi-scans
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.564
_exptl_crystal_description       prism
_exptl_crystal_F_000             2282
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.70
_refine_diff_density_max         1.727
_refine_diff_density_min         -0.922
_refine_diff_density_rms         0.161
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.048
_refine_ls_goodness_of_fit_obs   1.089
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     967
_refine_ls_number_reflns         8452
_refine_ls_number_restraints     236
_refine_ls_restrained_S_all      1.051
_refine_ls_restrained_S_obs      1.090
_refine_ls_R_factor_all          0.0560
_refine_ls_R_factor_obs          0.0397
_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)+(0.0364P)²+23.1196P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1015
_refine_ls_wR_factor_obs         0.0931
_reflns_number_observed          6795
_reflns_number_total             8453
_reflns_observed_criterion       >2sigma(I)
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0364P)^2^+23.1196P] 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^)+(0.0364P)^2^+23.1196P] 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        3230.0(11)
_cod_database_code               4300025
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 1.56279(3) 1.58201(3) 0.46556(3) 0.03133(14) Uani 1 d . .
Bi2 Bi 1.42208(3) 1.33568(4) 0.30026(3) 0.03193(14) Uani 1 d . .
Bi3 Bi 1.70040(4) 1.39093(4) 0.36972(3) 0.03523(14) Uani 1 d . .
Bi4 Bi 1.60052(4) 1.47003(4) 0.21721(3) 0.03449(14) Uani 1 d . .
O1 O 1.5789(6) 1.4389(6) 0.3217(5) 0.029(2) Uani 1 d . .
O2 O 1.5059(6) 1.4240(5) 0.4378(5) 0.028(2) Uani 1 d . .
O111 O 1.6520(6) 1.7255(6) 0.6179(5) 0.047(2) Uani 1 d U .
O121 O 1.3952(6) 1.4926(6) 0.3458(5) 0.036(2) Uani 1 d U .
O131 O 1.7081(6) 1.5357(7) 0.4977(5) 0.043(2) Uani 1 d U .
O231 O 1.5499(6) 1.2593(6) 0.3217(5) 0.039(2) Uani 1 d U .
O241 O 1.4422(6) 1.3657(6) 0.1620(5) 0.038(2) Uani 1 d U .
O341 O 1.6684(8) 1.3249(7) 0.2259(6) 0.050(2) Uani 1 d U .
O421 O 1.5617(7) 1.5987(7) 0.2926(6) 0.048(2) Uani 1 d U .
O431 O 1.7601(6) 1.5163(7) 0.3329(6) 0.045(2) Uani 1 d U .
C111 C 1.7195(10) 1.8175(10) 0.6488(9) 0.044(3) Uani 1 d U .
C112 C 1.7083(11) 1.8751(11) 0.6036(10) 0.053(3) Uani 1 d U .
C113 C 1.7802(13) 1.9658(13) 0.6348(12) 0.067(4) Uani 1 d U .
C114 C 1.8592(14) 2.0031(12) 0.7085(13) 0.082(5) Uani 1 d U .
C115 C 1.8724(12) 1.9484(12) 0.7543(11) 0.071(4) Uani 1 d U .
C116 C 1.8023(10) 1.8573(10) 0.7243(9) 0.049(3) Uani 1 d U .
C121 C 1.3381(9) 1.5304(10) 0.3002(8) 0.035(2) Uani 1 d U .
C122 C 1.3536(10) 1.6309(10) 0.3266(9) 0.042(3) Uani 1 d U .
C123 C 1.2920(10) 1.6694(10) 0.2842(10) 0.047(3) Uani 1 d U .
C124 C 1.2110(11) 1.6048(12) 0.2099(11) 0.059(4) Uani 1 d U .
C125 C 1.1909(10) 1.5021(11) 0.1808(9) 0.049(3) Uani 1 d U .
C126 C 1.2530(10) 1.4638(10) 0.2219(9) 0.043(3) Uani 1 d U .
C131 C 1.7981(10) 1.5886(11) 0.5626(8) 0.048(3) Uani 1 d U .
C132 C 1.8576(12) 1.6826(12) 0.5795(10) 0.056(3) Uani 1 d U .
C133 C 1.9511(13) 1.7302(15) 0.6438(13) 0.082(4) Uani 1 d U .
C134 C 1.9886(12) 1.6838(17) 0.6947(12) 0.081(4) Uani 1 d U .
C135 C 1.9349(12) 1.5951(16) 0.6807(10) 0.070(4) Uani 1 d U .
C136 C 1.8409(10) 1.5447(12) 0.6157(9) 0.048(3) Uani 1 d U .
C231 C 1.5364(10) 1.1787(10) 0.3387(9) 0.039(3) Uani 1 d U .
C232 C 1.4549(11) 1.0940(10) 0.2848(9) 0.048(3) Uani 1 d U .
C232 C 1.6024(11) 1.1810(11) 0.4134(10) 0.050(3) Uani 1 d U .
C233 C 1.4396(12) 1.0139(11) 0.3035(11) 0.056(3) Uani 1 d U .
C233 C 1.5867(11) 1.1002(11) 0.4325(10) 0.053(3) Uani 1 d U .
C234 C 1.5041(12) 1.0165(11) 0.3766(11) 0.056(3) Uani 1 d U .
C241 C 1.3797(10) 1.3239(10) 0.0785(8) 0.040(3) Uani 1 d U .
C242 C 1.3940(10) 1.3610(10) 0.0183(8) 0.039(3) Uani 1 d U .
C243 C 1.3294(11) 1.3165(13) -0.0667(9) 0.054(3) Uani 1 d U .
C244 C 1.2485(11) 1.2354(13) -0.0952(9) 0.060(3) Uani 1 d U .
C245 C 1.2321(11) 1.1965(12) -0.0408(9) 0.054(3) Uani 1 d U .
C246 C 1.2979(10) 1.2399(10) 0.0457(8) 0.041(3) Uani 1 d U .
C341 C 1.6594(10) 1.2304(10) 0.1713(9) 0.045(3) Uani 1 d U .
C342 C 1.6090(11) 1.1928(12) 0.0798(10) 0.055(3) Uani 1 d U .
C343 C 1.6037(12) 1.1004(13) 0.0227(11) 0.064(3) Uani 1 d U .
C344 C 1.6440(15) 1.0392(12) 0.0526(12) 0.077(4) Uani 1 d U .
C345 C 1.6928(12) 1.0735(12) 0.1423(12) 0.062(3) Uani 1 d U .
C346 C 1.6959(11) 1.1674(12) 0.1977(10) 0.052(3) Uani 1 d U .
C421 C 1.5640(12) 1.6764(11) 0.2730(10) 0.051(3) Uani 1 d U .
C422 C 1.4884(13) 1.6698(13) 0.2016(11) 0.058(3) Uani 1 d U .
C423 C 1.4886(16) 1.7461(15) 0.1796(12) 0.075(4) Uani 1 d U .
C424 C 1.5647(18) 1.8330(16) 0.2277(16) 0.088(4) Uani 1 d U .
C425 C 1.6425(16) 1.8437(13) 0.2972(14) 0.080(4) Uani 1 d U .
C426 C 1.6412(14) 1.7673(13) 0.3208(12) 0.067(3) Uani 1 d U .
C431 C 1.8531(9) 1.5779(10) 0.3565(8) 0.040(3) Uani 1 d U .
C432 C 1.8681(11) 1.6456(11) 0.3220(10) 0.053(3) Uani 1 d U .
C433 C 1.9618(11) 1.7089(13) 0.3467(11) 0.069(4) Uani 1 d U .
C434 C 2.0429(12) 1.7146(13) 0.4101(12) 0.076(5) Uani 1 d U .
C435 C 2.0316(11) 1.6492(13) 0.4477(11) 0.064(4) Uani 1 d U .
C436 C 1.9361(9) 1.5823(10) 0.4179(8) 0.042(3) Uani 1 d U .
F112 F 1.6298(6) 1.8372(7) 0.5277(5) 0.069(2) Uani 1 d U .
F113 F 1.7665(9) 2.0199(8) 0.5874(8) 0.106(4) Uani 1 d U .
F114 F 1.9268(9) 2.0939(8) 0.7410(8) 0.117(4) Uani 1 d U .
F115 F 1.9509(7) 1.9833(8) 0.8297(6) 0.098(4) Uani 1 d U .
F116 F 1.8139(7) 1.8033(6) 0.7708(5) 0.067(2) Uani 1 d U .
F122 F 1.4323(6) 1.6946(6) 0.4012(5) 0.056(2) Uani 1 d U .
F123 F 1.3111(8) 1.7678(6) 0.3126(7) 0.087(3) Uani 1 d U .
F124 F 1.1499(8) 1.6392(7) 0.1644(7) 0.093(3) Uani 1 d U .
F125 F 1.1099(7) 1.4383(7) 0.1074(6) 0.081(3) Uani 1 d U .
F126 F 1.2320(6) 1.3653(6) 0.1961(5) 0.052(2) Uani 1 d U .
F132 F 1.8179(7) 1.7217(6) 0.5258(6) 0.070(2) Uani 1 d U .
F133 F 2.0038(8) 1.8194(8) 0.6552(8) 0.115(4) Uani 1 d U .
F134 F 2.0819(7) 1.7353(10) 0.7575(7) 0.124(5) Uani 1 d U .
F135 F 1.9735(8) 1.5512(9) 0.7293(6) 0.095(3) Uani 1 d U .
F136 F 1.7937(6) 1.4533(7) 0.5993(6) 0.063(2) Uani 1 d U .
F232 F 1.3891(6) 1.0922(6) 0.2150(5) 0.063(2) Uani 1 d U .
F233 F 1.3593(7) 0.9308(6) 0.2490(6) 0.080(3) Uani 1 d U .
F233 F 1.6518(7) 1.1041(7) 0.5022(6) 0.078(3) Uani 1 d U .
F234 F 1.4905(8) 0.9360(6) 0.3937(7) 0.083(3) Uani 1 d U .
F236 F 1.6813(6) 1.2639(6) 0.4677(5) 0.062(2) Uani 1 d U .
F241 F 1.4770(6) 1.4383(6) 0.0453(5) 0.054(2) Uani 1 d U .
F243 F 1.3465(7) 1.3582(7) -0.1195(5) 0.071(2) Uani 1 d U .
F244 F 1.1846(8) 1.1937(9) -0.1789(5) 0.096(3) Uani 1 d U .
F245 F 1.1526(7) 1.1156(7) -0.0675(6) 0.082(3) Uani 1 d U .
F246 F 1.2821(6) 1.2000(6) 0.1001(5) 0.054(2) Uani 1 d U .
F342 F 1.5695(7) 1.2530(6) 0.0508(5) 0.063(2) Uani 1 d U .
F343 F 1.5602(9) 1.0676(8) -0.0631(6) 0.095(3) Uani 1 d U .
F344 F 1.6370(9) 0.9462(7) -0.0039(8) 0.106(4) Uani 1 d U .
F345 F 1.7327(8) 1.0154(7) 0.1727(7) 0.089(3) Uani 1 d U .
F346 F 1.7431(7) 1.2022(7) 0.2863(6) 0.065(2) Uani 1 d U .
F422 F 1.4111(7) 1.5830(7) 0.1524(6) 0.075(3) Uani 1 d U .
F423 F 1.4127(9) 1.7380(9) 0.1119(8) 0.105(3) Uani 1 d U .
F424 F 1.5692(10) 1.9128(8) 0.2082(9) 0.116(4) Uani 1 d U .
F425 F 1.7185(10) 1.9312(8) 0.3463(9) 0.119(4) Uani 1 d U .
F426 F 1.7185(8) 1.7777(7) 0.3896(7) 0.086(3) Uani 1 d U .
F432 F 1.7882(6) 1.6440(7) 0.2603(5) 0.062(2) Uani 1 d . .
F433 F 1.9715(8) 1.7756(10) 0.3115(9) 0.135(6) Uani 1 d . .
F434 F 2.1329(7) 1.7798(10) 0.4370(9) 0.134(6) Uani 1 d . .
F435 F 2.1084(6) 1.6523(7) 0.5099(6) 0.069(3) Uani 1 d . .
F436 F 1.9230(5) 1.5148(6) 0.4513(5) 0.051(2) Uani 1 d . .
O11 O 1.9712(10) 1.9272(8) 0.5285(8) 0.090(4) Uani 1 d . .
H11A H 2.0401(10) 1.9211(8) 0.5471(8) 0.109 Uiso 1 calc R .
H11B H 1.9662(10) 1.9958(8) 0.5564(8) 0.109 Uiso 1 calc R .
C2 C 1.8869(38) 1.4566(63) 0.0791(61) 0.137(35) Uiso 0.30 d PD 1
H2A H 1.9464(38) 1.5095(63) 0.1291(61) 0.164 Uiso 0.30 calc PR 1
H2B H 1.9103(38) 1.4124(63) 0.0349(61) 0.164 Uiso 0.30 calc PR 1
Cl2 Cl 1.8062(20) 1.3861(19) 0.1147(17) 0.095(9) Uiso 0.30 d PD 1
Cl21 Cl 1.7985(19) 1.5092(18) 0.0318(16) 0.133(8) Uiso 0.30 d PD 1
C22 C 1.8311(36) 1.4306(22) 0.0390(22) 0.093(13) Uiso 0.50 d PD 2
H22A H 1.7685(36) 1.4051(22) -0.0130(22) 0.112 Uiso 0.50 calc PR 2
H22B H 1.8807(36) 1.3964(22) 0.0221(22) 0.112 Uiso 0.50 calc PR 2
Cl20 Cl 1.8043(11) 1.4151(11) 0.1279(9) 0.086(5) Uiso 0.50 d PD 2
Cl22 Cl 1.8847(12) 1.5668(11) 0.0871(10) 0.140(5) Uiso 0.50 d PD 2
C1 C 1.1042(18) 0.9124(19) -0.0238(17) 0.127(10) Uiso 0.89(2) d PD .
H1A H 1.0866(18) 0.9742(19) 0.0043(17) 0.152 Uiso 0.89(2) calc PR .
H1B H 1.1312(18) 0.9145(19) -0.0701(17) 0.152 Uiso 0.89(2) calc PR .
Cl1 Cl 1.1851(14) 0.8805(15) 0.0552(13) 0.364(12) Uiso 0.89(2) d PD .
Cl11 Cl 1.0027(13) 0.7968(14) -0.0602(11) 0.321(10) Uiso 0.89(2) d PD .
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'
Cl Cl 0.1484 0.1585 '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
O2 Bi1 O2 71.9(3) 2_886 . y
O2 Bi1 O131 105.9(3) 2_886 . y
O2 Bi1 O131 75.7(3) . . y
O2 Bi1 O121 90.8(3) 2_886 . y
O2 Bi1 O121 67.4(3) . . y
O131 Bi1 O121 132.1(3) . . y
O2 Bi1 O111 65.2(3) 2_886 . y
O2 Bi1 O111 124.4(3) . . y
O131 Bi1 O111 83.6(3) . . y
O121 Bi1 O111 142.8(3) . . y
O2 Bi1 O1 133.7(2) 2_886 . y
O2 Bi1 O1 61.8(2) . . y
O131 Bi1 O1 66.8(3) . . y
O121 Bi1 O1 69.3(2) . . y
O111 Bi1 O1 147.7(3) . . y
O2 Bi1 Bi2 96.6(2) 2_886 . y
O2 Bi1 Bi2 34.8(2) . . y
O131 Bi1 Bi2 91.6(2) . . y
O121 Bi1 Bi2 41.2(2) . . y
O111 Bi1 Bi2 158.7(2) . . y
O1 Bi1 Bi2 41.3(2) . . y
O2 Bi1 Bi1 36.1(2) 2_886 2_886 y
O2 Bi1 Bi1 35.9(2) . 2_886 y
O131 Bi1 Bi1 90.9(2) . 2_886 y
O121 Bi1 Bi1 76.8(2) . 2_886 y
O111 Bi1 Bi1 95.2(2) . 2_886 y
O1 Bi1 Bi1 97.7(2) . 2_886 y
Bi2 Bi1 Bi1 64.03(3) . 2_886 y
O2 Bi2 O111 69.4(3) . 2_886 y
O2 Bi2 O1 70.0(3) . . y
O111 Bi2 O1 137.4(3) 2_886 . y
O2 Bi2 O121 70.9(3) . . y
O111 Bi2 O121 99.5(3) 2_886 . y
O1 Bi2 O121 78.9(3) . . y
O2 Bi2 O231 78.4(3) . . y
O111 Bi2 O231 90.4(3) 2_886 . y
O1 Bi2 O231 69.3(3) . . y
O121 Bi2 O231 141.7(3) . . y
O2 Bi2 O241 129.9(3) . . y
O111 Bi2 O241 159.6(3) 2_886 . y
O1 Bi2 O241 63.0(2) . . y
O121 Bi2 O241 83.9(3) . . y
O231 Bi2 O241 99.4(3) . . y
O2 Bi2 Bi1 35.8(2) . . y
O111 Bi2 Bi1 99.1(2) 2_886 . y
O1 Bi2 Bi1 50.5(2) . . y
O121 Bi2 Bi1 44.3(2) . . y
O231 Bi2 Bi1 97.8(2) . . y
O241 Bi2 Bi1 97.3(2) . . y
O2 Bi2 Bi3 63.5(2) . . y
O111 Bi2 Bi3 114.2(2) 2_886 . y
O1 Bi2 Bi3 32.0(2) . . y
O121 Bi2 Bi3 105.3(2) . . y
O231 Bi2 Bi3 38.5(2) . . y
O241 Bi2 Bi3 83.8(2) . . y
Bi1 Bi2 Bi3 65.07(4) . . y
O1 Bi3 O341 76.1(3) . . y
O1 Bi3 O431 70.7(3) . . y
O341 Bi3 O431 70.7(3) . . y
O1 Bi3 O231 73.2(3) . . y
O341 Bi3 O231 80.5(3) . . y
O431 Bi3 O231 138.0(3) . . y
O1 Bi3 O131 75.7(3) . . y
O341 Bi3 O131 145.3(3) . . y
O431 Bi3 O131 81.1(3) . . y
O231 Bi3 O131 110.0(3) . . y
O1 Bi3 Bi4 36.3(2) . . y
O341 Bi3 Bi4 49.2(2) . . y
O431 Bi3 Bi4 44.7(2) . . y
O231 Bi3 Bi4 93.3(2) . . y
O131 Bi3 Bi4 96.4(2) . . y
O1 Bi3 Bi2 35.9(2) . . y
O341 Bi3 Bi2 82.8(3) . . y
O431 Bi3 Bi2 106.3(2) . . y
O231 Bi3 Bi2 38.6(2) . . y
O131 Bi3 Bi2 86.2(2) . . y
Bi4 Bi3 Bi2 65.67(3) . . y
O1 Bi4 O421 77.6(3) . . y
O1 Bi4 O241 74.7(3) . . y
O421 Bi4 O241 93.9(3) . . y
O1 Bi4 O431 68.2(3) . . y
O421 Bi4 O431 93.0(3) . . y
O241 Bi4 O431 139.7(3) . . y
O1 Bi4 O341 67.9(3) . . y
O421 Bi4 O341 143.2(3) . . y
O241 Bi4 O341 89.1(3) . . y
O431 Bi4 O341 63.0(3) . . y
O1 Bi4 Bi3 35.8(2) . . y
O421 Bi4 Bi3 103.1(2) . . y
O241 Bi4 Bi3 97.6(2) . . y
O431 Bi4 Bi3 42.3(2) . . y
O341 Bi4 Bi3 40.3(2) . . y
Bi3 O1 Bi4 107.9(3) . . y
Bi3 O1 Bi2 112.1(3) . . y
Bi4 O1 Bi2 119.7(3) . . y
Bi3 O1 Bi1 106.2(3) . . y
Bi4 O1 Bi1 121.4(3) . . y
Bi2 O1 Bi1 88.2(2) . . y
Bi2 O2 Bi1 120.5(3) . 2_886 y
Bi2 O2 Bi1 109.4(3) . . y
Bi1 O2 Bi1 108.1(3) 2_886 . y
C111 O111 Bi2 126.1(7) . 2_886 ?
C111 O111 Bi1 132.7(7) . . ?
Bi2 O111 Bi1 101.0(3) 2_886 . y
C121 O121 Bi2 130.6(8) . . ?
C121 O121 Bi1 127.8(7) . . ?
Bi2 O121 Bi1 94.5(3) . . y
C131 O131 Bi1 129.5(8) . . ?
C131 O131 Bi3 118.3(8) . . ?
Bi1 O131 Bi3 109.8(3) . . y
C231 O231 Bi3 128.7(8) . . ?
C231 O231 Bi2 122.6(7) . . ?
Bi3 O231 Bi2 102.9(3) . . y
C241 O241 Bi4 126.4(8) . . ?
C241 O241 Bi2 130.7(8) . . ?
Bi4 O241 Bi2 102.7(3) . . y
C341 O341 Bi3 128.1(8) . . ?
C341 O341 Bi4 137.8(9) . . ?
Bi3 O341 Bi4 90.5(3) . . y
C421 O421 Bi4 121.8(8) . . ?
C431 O431 Bi3 132.3(8) . . ?
C431 O431 Bi4 133.7(7) . . ?
Bi3 O431 Bi4 93.0(3) . . y
O111 C111 C116 122.3(13) . . ?
O111 C111 C112 120.9(13) . . ?
C116 C111 C112 116.8(13) . . ?
F112 C112 C113 122.1(14) . . ?
F112 C112 C111 118.6(13) . . ?
C113 C112 C111 119.2(14) . . ?
C114 C113 C112 122.8(15) . . ?
C114 C113 F113 120.0(15) . . ?
C112 C113 F113 117.2(16) . . ?
C113 C114 F114 122.6(17) . . ?
C113 C114 C115 119.4(15) . . ?
F114 C114 C115 118.0(17) . . ?
F115 C115 C114 121.6(14) . . ?
F115 C115 C116 119.3(16) . . ?
C114 C115 C116 119.1(16) . . ?
F116 C116 C115 119.3(13) . . ?
F116 C116 C111 118.0(12) . . ?
C115 C116 C111 122.7(15) . . ?
O121 C121 C122 123.5(12) . . ?
O121 C121 C126 119.8(11) . . ?
C122 C121 C126 116.6(12) . . ?
F122 C122 C123 118.9(12) . . ?
F122 C122 C121 117.3(12) . . ?
C123 C122 C121 123.8(13) . . ?
F123 C123 C122 121.2(13) . . ?
F123 C123 C124 119.9(13) . . ?
C122 C123 C124 118.8(13) . . ?
F124 C124 C123 121.0(13) . . ?
F124 C124 C125 119.2(14) . . ?
C123 C124 C125 119.8(13) . . ?
C126 C125 F125 119.1(13) . . ?
C126 C125 C124 121.3(13) . . ?
F125 C125 C124 119.6(13) . . ?
F126 C126 C125 121.5(12) . . ?
F126 C126 C121 118.6(12) . . ?
C125 C126 C121 119.6(13) . . ?
O131 C131 C132 125.0(14) . . ?
O131 C131 C136 118.8(13) . . ?
C132 C131 C136 116.1(13) . . ?
F132 C132 C133 122.4(16) . . ?
F132 C132 C131 115.5(14) . . ?
C133 C132 C131 122.1(17) . . ?
F133 C133 C132 118.4(21) . . ?
F133 C133 C134 122.4(18) . . ?
C132 C133 C134 119.2(17) . . ?
C135 C134 F134 123.2(21) . . ?
C135 C134 C133 120.6(16) . . ?
F134 C134 C133 116.2(20) . . ?
C134 C135 F135 119.4(16) . . ?
C134 C135 C136 121.6(18) . . ?
F135 C135 C136 119.0(18) . . ?
F136 C136 C135 119.6(15) . . ?
F136 C136 C131 119.8(12) . . ?
C135 C136 C131 120.4(16) . . ?
O231 C231 C232 120.7(12) . . ?
O231 C231 C232 121.0(12) . . ?
C232 C231 C232 118.2(12) . . ?
F232 C232 C233 120.4(14) . . ?
F232 C232 C231 118.9(12) . . ?
C233 C232 C231 120.7(14) . . ?
F236 C232 C233 119.8(13) . . ?
F236 C232 C231 119.0(12) . . ?
C233 C232 C231 121.1(14) . . ?
F233 C233 C234 119.4(14) . . ?
F233 C233 C232 119.7(15) . . ?
C234 C233 C232 120.9(14) . . ?
F233 C233 C234 121.7(13) . . ?
F233 C233 C232 119.4(14) . . ?
C234 C233 C232 118.9(14) . . ?
F234 C234 C233 120.8(14) . . ?
F234 C234 C233 118.9(15) . . ?
C233 C234 C233 120.2(14) . . ?
O241 C241 C246 121.3(12) . . ?
O241 C241 C242 123.0(12) . . ?
C246 C241 C242 115.7(12) . . ?
F241 C242 C243 120.1(11) . . ?
F241 C242 C241 118.0(11) . . ?
C243 C242 C241 121.7(13) . . ?
F243 C243 C244 121.5(13) . . ?
F243 C243 C242 118.2(14) . . ?
C244 C243 C242 120.3(13) . . ?
C245 C244 F244 120.3(15) . . ?
C245 C244 C243 120.3(13) . . ?
F244 C244 C243 119.3(14) . . ?
F245 C245 C244 121.6(13) . . ?
F245 C245 C246 118.1(13) . . ?
C244 C245 C246 120.3(14) . . ?
F246 C246 C241 118.1(11) . . ?
F246 C246 C245 120.2(12) . . ?
C241 C246 C245 121.6(13) . . ?
C346 C341 O341 124.0(14) . . ?
C346 C341 C342 116.3(14) . . ?
O341 C341 C342 119.7(13) . . ?
F342 C342 C343 120.7(15) . . ?
F342 C342 C341 118.1(13) . . ?
C343 C342 C341 121.2(15) . . ?
F343 C343 C342 120.8(16) . . ?
F343 C343 C344 118.8(15) . . ?
C342 C343 C344 120.5(16) . . ?
F344 C344 C343 120.7(17) . . ?
F344 C344 C345 119.6(16) . . ?
C343 C344 C345 119.7(15) . . ?
F345 C345 C346 121.5(16) . . ?
F345 C345 C344 120.7(15) . . ?
C346 C345 C344 117.9(15) . . ?
C341 C346 F346 116.8(14) . . ?
C341 C346 C345 124.4(15) . . ?
F346 C346 C345 118.7(14) . . ?
O421 C421 C426 122.9(15) . . ?
O421 C421 C422 121.4(15) . . ?
C426 C421 C422 115.7(15) . . ?
C423 C422 F422 118.5(17) . . ?
C423 C422 C421 123.0(18) . . ?
F422 C422 C421 118.4(14) . . ?
C424 C423 F423 119.2(17) . . ?
C424 C423 C422 119.4(20) . . ?
F423 C423 C422 121.3(20) . . ?
C423 C424 C425 120.5(18) . . ?
C423 C424 F424 122.1(21) . . ?
C425 C424 F424 117.4(21) . . ?
F425 C425 C424 120.8(18) . . ?
F425 C425 C426 119.0(21) . . ?
C424 C425 C426 120.1(20) . . ?
F426 C426 C425 120.2(18) . . ?
F426 C426 C421 118.6(15) . . ?
C425 C426 C421 121.2(19) . . ?
O431 C431 C436 123.3(12) . . ?
O431 C431 C432 120.3(12) . . ?
C436 C431 C432 116.3(12) . . ?
C433 C432 F432 120.8(12) . . ?
C433 C432 C431 120.4(13) . . ?
F432 C432 C431 118.7(12) . . ?
C432 C433 C434 122.4(13) . . ?
C432 C433 F433 117.7(13) . . ?
C434 C433 F433 119.7(13) . . ?
F434 C434 C433 122.1(13) . . ?
F434 C434 C435 118.5(14) . . ?
C433 C434 C435 119.4(14) . . ?
F435 C435 C436 121.9(14) . . ?
F435 C435 C434 121.4(13) . . ?
C436 C435 C434 116.7(14) . . ?
C431 C436 F436 117.0(11) . . ?
C431 C436 C435 124.8(14) . . ?
F436 C436 C435 118.2(12) . . ?
Cl21 C2 Cl2 99.7(20) . . ?
Cl20 C22 Cl22 101.3(16) . . ?
Cl11 C1 Cl1 89.9(13) . . ?
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 O2 2.182(7) 2_886 y
Bi1 O2 2.193(7) . y
Bi1 O131 2.316(8) . y
Bi1 O121 2.476(8) . y
Bi1 O111 2.525(8) . y
Bi1 O1 2.730(8) . y
Bi1 Bi2 3.535(2) . y
Bi1 Bi1 3.5410(13) 2_886 y
Bi2 O2 2.139(7) . y
Bi2 O111 2.333(8) 2_886 y
Bi2 O1 2.335(7) . y
Bi2 O121 2.337(8) . y
Bi2 O231 2.360(8) . y
Bi2 O241 2.703(8) . y
Bi2 Bi3 3.6872(13) . y
Bi3 O1 2.108(8) . y
Bi3 O341 2.220(9) . y
Bi3 O431 2.312(8) . y
Bi3 O231 2.356(8) . y
Bi3 O131 2.433(9) . y
Bi3 Bi4 3.4294(11) . y
Bi4 O1 2.135(7) . y
Bi4 O421 2.158(9) . y
Bi4 O241 2.233(8) . y
Bi4 O431 2.416(8) . y
Bi4 O341 2.595(9) . y
O2 Bi1 2.182(7) 2_886 y
O111 C111 1.354(15) . ?
O111 Bi2 2.333(8) 2_886 y
O121 C121 1.351(14) . ?
O131 C131 1.34(2) . ?
O231 C231 1.351(14) . ?
O241 C241 1.335(14) . ?
O341 C341 1.35(2) . ?
O421 C421 1.34(2) . ?
O431 C431 1.335(14) . ?
C111 C116 1.37(2) . ?
C111 C112 1.39(2) . ?
C112 F112 1.34(2) . ?
C112 C113 1.37(2) . ?
C113 C114 1.32(2) . ?
C113 F113 1.38(2) . ?
C114 F114 1.34(2) . ?
C114 C115 1.36(2) . ?
C115 F115 1.34(2) . ?
C115 C116 1.36(2) . ?
C116 F116 1.36(2) . ?
C121 C122 1.36(2) . ?
C121 C126 1.43(2) . ?
C122 F122 1.350(15) . ?
C122 C123 1.36(2) . ?
C123 F123 1.33(2) . ?
C123 C124 1.36(2) . ?
C124 F124 1.34(2) . ?
C124 C125 1.38(2) . ?
C125 C126 1.35(2) . ?
C125 F125 1.36(2) . ?
C126 F126 1.330(15) . ?
C131 C132 1.39(2) . ?
C131 C136 1.42(2) . ?
C132 F132 1.36(2) . ?
C132 C133 1.36(2) . ?
C133 F133 1.33(2) . ?
C133 C134 1.39(3) . ?
C134 C135 1.31(3) . ?
C134 F134 1.36(2) . ?
C135 F135 1.34(2) . ?
C135 C136 1.37(2) . ?
C136 F136 1.31(2) . ?
C231 C232 1.37(2) . ?
C231 C232 1.39(2) . ?
C232 F232 1.33(2) . ?
C232 C233 1.36(2) . ?
C232 F236 1.34(2) . ?
C232 C233 1.38(2) . ?
C233 F233 1.35(2) . ?
C233 C234 1.36(2) . ?
C233 F233 1.31(2) . ?
C233 C234 1.38(2) . ?
C234 F234 1.35(2) . ?
C241 C246 1.37(2) . ?
C241 C242 1.41(2) . ?
C242 F241 1.337(14) . ?
C242 C243 1.36(2) . ?
C243 F243 1.35(2) . ?
C243 C244 1.35(2) . ?
C244 C245 1.34(2) . ?
C244 F244 1.34(2) . ?
C245 F245 1.34(2) . ?
C245 C246 1.39(2) . ?
C246 F246 1.350(15) . ?
C341 C346 1.34(2) . ?
C341 C342 1.41(2) . ?
C342 F342 1.34(2) . ?
C342 C343 1.35(2) . ?
C343 F343 1.32(2) . ?
C343 C344 1.37(2) . ?
C344 F344 1.35(2) . ?
C344 C345 1.39(2) . ?
C345 F345 1.33(2) . ?
C345 C346 1.37(2) . ?
C346 F346 1.37(2) . ?
C421 C426 1.39(2) . ?
C421 C422 1.39(2) . ?
C422 C423 1.35(2) . ?
C422 F422 1.35(2) . ?
C423 C424 1.34(3) . ?
C423 F423 1.34(2) . ?
C424 C425 1.36(3) . ?
C424 F424 1.37(2) . ?
C425 F425 1.35(2) . ?
C425 C426 1.37(2) . ?
C426 F426 1.35(2) . ?
C431 C436 1.36(2) . ?
C431 C432 1.38(2) . ?
C432 C433 1.35(2) . ?
C432 F432 1.35(2) . ?
C433 C434 1.36(2) . ?
C433 F433 1.37(2) . ?
C434 F434 1.32(2) . ?
C434 C435 1.39(2) . ?
C435 F435 1.32(2) . ?
C435 C436 1.38(2) . ?
C436 F436 1.362(15) . ?
C2 Cl21 1.81(3) . ?
C2 Cl2 1.81(3) . ?
C22 Cl20 1.78(3) . ?
C22 Cl22 1.82(3) . ?
C1 Cl11 1.82(2) . ?
C1 Cl1 1.84(2) . ?
