#------------------------------------------------------------------------------
#$Date: 2021-07-09 11:37:28 +0300 (Fri, 09 Jul 2021) $
#$Revision: 267423 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/40/1564080.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_1564080
loop_
_publ_author_name
'de Oliveira, Marcielli Indiara'
'Chuy, Gabriela Pereira'
'Vizzotto, Bruno Stefanello'
'Burrow, Robert Alan'
'Lang, Ernesto Schulz'
'dos Santos, Sailer Santos'
_publ_section_title
;
 Synthesis, characterization and biological applications of bismuth(III)
 complexes with aroylthiourea ligands
;
_journal_name_full               'Inorganica Chimica Acta'
_journal_page_first              119871
_journal_paper_doi               10.1016/j.ica.2020.119871
_journal_volume                  512
_journal_year                    2020
_chemical_formula_sum            'C144 H183 Bi3 N24 O12 S12'
_chemical_formula_weight         3453.79
_chemical_melting_point          383
_chemical_name_common            'bismuth(III) benzoyl-N,N-diethyltiourea'
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 103.8078(14)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   71.6534(14)
_cell_length_b                   10.6297(4)
_cell_length_c                   21.2674(9)
_cell_measurement_reflns_used    9994
_cell_measurement_temperature    297.(2)
_cell_measurement_theta_max      26.5449
_cell_measurement_theta_min      2.3416
_cell_volume                     15730.3(9)
_computing_cell_refinement       'SAINT V8.38A (Bruker AXS Inc., 2018)'
_computing_data_collection       'APEX3 v2018.7-2 (Bruker AXS Inc., 2018)'
_computing_data_reduction        'SAINT V8.38A (Bruker AXS Inc., 2018)'
_computing_molecular_graphics    'shelXle (C.B. Huebschle, rev 924)'
_computing_publication_material  vim
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      297.(2)
_diffrn_detector_area_resol_mean 10.4167
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker D8 Venture Photon 100 diffractometer'
_diffrn_measurement_method       '0.5 ° ω & φ scans'
_diffrn_radiation_monochromator
'Incoatec Montel two dimensional X ray optics'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0575
_diffrn_reflns_av_unetI/netI     0.0333
_diffrn_reflns_limit_h_max       102
_diffrn_reflns_limit_h_min       -102
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            262421
_diffrn_reflns_theta_full        30.67
_diffrn_reflns_theta_max         30.67
_diffrn_reflns_theta_min         2.21
_diffrn_source                   'microfocus X ray tube'
_diffrn_source_type              'Incoatex I\mS High Brilliance'
_exptl_absorpt_coefficient_mu    3.571
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.6938
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS (version 2016/2; Bruker, 2016) was used to perform the multi--scan
absorption correction.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.458
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             7008
_exptl_crystal_size_max          0.478
_exptl_crystal_size_mid          0.247
_exptl_crystal_size_min          0.028
_refine_diff_density_max         1.740
_refine_diff_density_min         -2.106
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.127
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1021
_refine_ls_number_reflns         24297
_refine_ls_number_restraints     756
_refine_ls_restrained_S_all      1.116
_refine_ls_R_factor_all          0.0752
_refine_ls_R_factor_gt           0.0451
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0148P)²+63.9292P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0841
_refine_ls_wR_factor_ref         0.0920
_reflns_number_gt                17577
_reflns_number_total             24297
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ICA-2020-512-119871.cif
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-Scan' was
changed to 'multi-scan' in accordance with the built-in table derived
from the CIF Core dictionary named 'cif_core.dic' version 2.4.5 last
updated on 2014-11-21.

Automatic conversion script
Id: cif_fix_values 8369 2020-08-20 11:38:08Z andrius 
;
_cod_database_code               1564080
loop_
_space_group_symop_operation_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_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Bi Bi1 0.32455(2) 0.35879(2) 0.30345(2) 0.04273(4) Uani d . . . 1 . .
S S1 0.34693(2) 0.16619(14) 0.26610(6) 0.0715(3) Uani d . . . 1 . .
O O1 0.34209(5) 0.2701(3) 0.40220(15) 0.0701(9) Uani d . . . 1 . .
N N11 0.38341(6) 0.2358(6) 0.3060(3) 0.1058(19) Uani d . . . 1 . .
N N12 0.36988(5) 0.1782(4) 0.3874(2) 0.0679(10) Uani d . . . 1 . .
C C11 0.36775(6) 0.1981(5) 0.3243(3) 0.0671(13) Uani d . . . 1 . .
C C12 0.35681(6) 0.2023(4) 0.4196(2) 0.0541(10) Uani d U . . 1 . .
C C111 0.40111(9) 0.2742(10) 0.3564(4) 0.147(4) Uani d U . . 1 . .
H H11A 0.407991 0.339182 0.339114 0.176 Uiso calc U . R 1 . .
H H11B 0.397495 0.307444 0.394237 0.176 Uiso calc U . R 1 . .
C C112 0.41275(13) 0.1692(12) 0.3732(5) 0.193(5) Uani d U . . 1 . .
H H11C 0.4143 0.127742 0.334642 0.289 Uiso calc U . R 1 . .
H H11D 0.406904 0.112338 0.397897 0.289 Uiso calc U . R 1 . .
H H11E 0.425097 0.194789 0.398664 0.289 Uiso calc U . R 1 . .
C C113 0.38325(11) 0.2768(14) 0.2354(5) 0.198(6) Uani d U . . 1 . .
H H11F 0.370527 0.261923 0.208023 0.238 Uiso calc U . R 1 . .
H H11G 0.385731 0.366447 0.235042 0.238 Uiso calc U . R 1 . .
C C114 0.39562(16) 0.2190(14) 0.2112(6) 0.242(7) Uani d U . . 1 . .
H H11H 0.40831 0.246879 0.232294 0.362 Uiso calc U . R 1 . .
H H11I 0.393191 0.236809 0.16572 0.362 Uiso calc U . R 1 . .
H H11J 0.394607 0.13006 0.217508 0.362 Uiso calc U . R 1 . .
C C121 0.36028(7) 0.1487(4) 0.4864(2) 0.0606(11) Uani d U . . 1 . .
C C122 0.34603(9) 0.1505(6) 0.5188(3) 0.0877(16) Uani d U . . 1 . .
H H122 0.334167 0.185536 0.499283 0.105 Uiso calc U . R 1 . .
C C123 0.34902(12) 0.1006(7) 0.5810(3) 0.116(2) Uani d U . . 1 . .
H H123 0.339067 0.101196 0.602192 0.139 Uiso calc U . R 1 . .
C C124 0.36588(14) 0.0523(8) 0.6102(4) 0.130(3) Uani d U . . 1 . .
H H124 0.367663 0.018875 0.651619 0.156 Uiso calc U . R 1 . .
C C125 0.38096(13) 0.0512(8) 0.5793(3) 0.129(3) Uani d U . . 1 . .
H H125 0.392883 0.018802 0.600178 0.155 Uiso calc U . R 1 . .
C C126 0.37796(9) 0.0991(6) 0.5170(3) 0.0901(17) Uani d U . . 1 . .
H H126 0.387892 0.097798 0.49572 0.108 Uiso calc U . R 1 . .
S S2 0.29742(2) 0.22007(11) 0.33145(6) 0.0553(3) Uani d . . . 1 . .
O O2 0.30787(4) 0.2885(3) 0.19729(13) 0.0562(7) Uani d . . . 1 . .
N N21 0.26200(5) 0.2876(4) 0.27291(18) 0.0575(9) Uani d . . . 1 . .
N N22 0.27861(5) 0.2085(4) 0.20358(19) 0.0627(10) Uani d . . . 1 . .
C C21 0.27842(6) 0.2446(4) 0.2630(2) 0.0511(10) Uani d . . . 1 . .
C C22 0.29344(6) 0.2195(4) 0.1771(2) 0.0530(10) Uani d U . . 1 . .
C C211 0.25957(7) 0.3418(5) 0.3339(2) 0.0736(14) Uani d U . . 1 . .
H H21A 0.250323 0.409972 0.324221 0.088 Uiso calc U . R 1 . .
H H21B 0.271727 0.376929 0.357406 0.088 Uiso calc U . R 1 . .
C C212 0.25287(9) 0.2477(7) 0.3758(3) 0.104(2) Uani d U . . 1 . .
H H21C 0.241205 0.209155 0.351997 0.157 Uiso calc U . R 1 . .
H H21D 0.250561 0.289106 0.413369 0.157 Uiso calc U . R 1 . .
H H21E 0.262558 0.184296 0.389126 0.157 Uiso calc U . R 1 . .
C C213 0.24494(6) 0.2935(6) 0.2179(3) 0.0770(14) Uani d U . . 1 . .
H H21F 0.233414 0.28515 0.233868 0.092 Uiso calc U . R 1 . .
H H21G 0.2453 0.223793 0.188747 0.092 Uiso calc U . R 1 . .
C C214 0.24413(9) 0.4159(7) 0.1810(3) 0.114(2) Uani d U . . 1 . .
H H21H 0.25551 0.424284 0.164986 0.171 Uiso calc U . R 1 . .
H H21I 0.24335 0.484933 0.209354 0.171 Uiso calc U . R 1 . .
H H21J 0.233021 0.416016 0.145326 0.171 Uiso calc U . R 1 . .
C C221 0.29243(6) 0.1488(4) 0.1159(2) 0.0565(10) Uani d U . . 1 . .
C C222 0.30836(7) 0.1431(5) 0.0902(2) 0.0653(11) Uani d U . . 1 . .
H H222 0.319644 0.183664 0.110955 0.078 Uiso calc U . R 1 . .
C C223 0.30756(9) 0.0772(5) 0.0336(3) 0.0815(15) Uani d U . . 1 . .
H H223 0.31833 0.074214 0.016472 0.098 Uiso calc U . R 1 . .
C C224 0.29123(10) 0.0165(6) 0.0028(3) 0.0902(17) Uani d U . . 1 . .
H H224 0.290953 -0.028668 -0.034885 0.108 Uiso calc U . R 1 . .
C C225 0.27510(9) 0.0221(6) 0.0273(3) 0.0949(18) Uani d U . . 1 . .
H H225 0.263869 -0.01855 0.00603 0.114 Uiso calc U . R 1 . .
C C226 0.27571(7) 0.0882(5) 0.0835(3) 0.0755(14) Uani d U . . 1 . .
H H226 0.264808 0.092303 0.099997 0.091 Uiso calc U . R 1 . .
S S3 0.29994(2) 0.55655(10) 0.24291(5) 0.0576(3) Uani d . . . 1 . .
O O3 0.32137(4) 0.4899(3) 0.39258(12) 0.0500(6) Uani d . . . 1 . .
N N31 0.30962(7) 0.7831(3) 0.2933(2) 0.0767(13) Uani d . . . 1 . .
N N32 0.29938(5) 0.6482(3) 0.36019(16) 0.0506(8) Uani d . . . 1 . .
C C31 0.30387(6) 0.6692(4) 0.3031(2) 0.0526(10) Uani d . . . 1 . .
C C32 0.30662(6) 0.5549(4) 0.39742(17) 0.0440(8) Uani d U . . 1 . .
C C311 0.31847(13) 0.8235(7) 0.2306(4) 0.138(3) Uani d U . . 1 . .
H H31A 0.327978 0.889989 0.240871 0.165 Uiso calc U . R 1 . .
H H31B 0.32353 0.752455 0.211351 0.165 Uiso calc U . R 1 . .
C C312 0.30177(12) 0.8628(9) 0.1958(5) 0.150(3) Uani d U . . 1 . .
H H31C 0.2928 0.794166 0.188606 0.225 Uiso calc U . R 1 . .
H H31D 0.30331 0.893808 0.154978 0.225 Uiso calc U . R 1 . .
H H31E 0.297032 0.928972 0.218506 0.225 Uiso calc U . R 1 . .
C C313 0.31278(9) 0.8793(4) 0.3437(3) 0.0814(15) Uani d U . . 1 . .
H H31F 0.303612 0.867337 0.370132 0.098 Uiso calc U . R 1 . .
H H31G 0.310453 0.961478 0.323488 0.098 Uiso calc U . R 1 . .
C C314 0.33291(10) 0.8759(6) 0.3866(3) 0.106(2) Uani d U . . 1 . .
H H31H 0.342061 0.883936 0.360401 0.158 Uiso calc U . R 1 . .
H H31I 0.334906 0.7974 0.409557 0.158 Uiso calc U . R 1 . .
H H31J 0.33453 0.944046 0.416987 0.158 Uiso calc U . R 1 . .
C C321 0.29772(6) 0.5236(4) 0.45204(19) 0.0526(9) Uani d U . . 1 . .
C C322 0.28499(7) 0.6059(5) 0.4708(2) 0.0654(12) Uani d U . . 1 . .
H H322 0.281796 0.681485 0.448841 0.078 Uiso calc U . R 1 . .
C C323 0.27708(9) 0.5753(6) 0.5219(3) 0.0896(17) Uani d U . . 1 . .
H H323 0.268897 0.631792 0.535229 0.107 Uiso calc U . R 1 . .
C C324 0.28117(10) 0.4627(7) 0.5530(3) 0.0974(19) Uani d U . . 1 . .
H H324 0.275609 0.442281 0.58693 0.117 Uiso calc U . R 1 . .
C C325 0.29343(10) 0.3797(6) 0.5343(3) 0.0973(19) Uani d U . . 1 . .
H H325 0.296158 0.302792 0.555308 0.117 Uiso calc U . R 1 . .
C C326 0.30177(8) 0.4108(5) 0.4837(2) 0.0752(14) Uani d U . . 1 . .
H H326 0.310181 0.354734 0.471278 0.09 Uiso calc U . R 1 . .
Bi Bi2 0.5 0.60034(2) 0.25 0.05974(7) Uani d T P S 1 . .
S S4 0.36088(2) 0.54284(14) 0.31676(6) 0.0771(4) Uani d . . . 1 . .
O O4 0.38887(5) 0.5135(5) 0.50749(18) 0.1060(15) Uani d . . . 1 . .
N N41 0.38148(6) 0.7041(4) 0.40009(19) 0.0714(11) Uani d . . . 1 . .
N N42 0.36068(5) 0.5756(4) 0.44007(16) 0.0572(9) Uani d . . D 1 . .
H H42 0.3486(3) 0.552(5) 0.429(2) 0.082(17) Uiso d . . D 1 . .
C C41 0.36852(7) 0.6112(5) 0.3888(2) 0.0604(11) Uani d . . . 1 . .
C C42 0.37165(7) 0.5292(5) 0.4984(2) 0.0668(12) Uani d U . . 1 . .
C C411 0.38445(8) 0.7898(6) 0.4562(3) 0.0929(19) Uani d U . . 1 . .
H H41A 0.375566 0.767228 0.48238 0.112 Uiso calc U . R 1 . .
H H41B 0.381467 0.874983 0.440729 0.112 Uiso calc U . R 1 . .
C C412 0.40463(9) 0.7869(9) 0.4982(4) 0.140(3) Uani d U . . 1 . .
H H41C 0.408456 0.701178 0.508204 0.211 Uiso calc U . R 1 . .
H H41D 0.405063 0.831992 0.537653 0.211 Uiso calc U . R 1 . .
H H41E 0.413227 0.825506 0.475592 0.211 Uiso calc U . R 1 . .
C C413 0.39139(8) 0.7423(6) 0.3498(3) 0.0887(17) Uani d U . . 1 . .
H H41F 0.404211 0.771241 0.370622 0.106 Uiso calc U . R 1 . .
H H41G 0.392707 0.669348 0.323757 0.106 Uiso calc U . R 1 . .
C C414 0.38137(12) 0.8423(7) 0.3068(4) 0.124(3) Uani d U . . 1 . .
H H41H 0.388521 0.862687 0.275349 0.186 Uiso calc U . R 1 . .
H H41I 0.380289 0.9157 0.332023 0.186 Uiso calc U . R 1 . .
H H41J 0.36877 0.81373 0.285135 0.186 Uiso calc U . R 1 . .
C C421 0.36095(6) 0.5080(5) 0.54906(19) 0.0572(10) Uani d U . . 1 . .
C C422 0.34462(7) 0.5719(5) 0.5513(2) 0.0675(12) Uani d U . . 1 . .
H H422 0.33961 0.630591 0.51932 0.081 Uiso calc U . R 1 . .
C C423 0.33544(8) 0.5505(6) 0.6004(2) 0.0759(14) Uani d U . . 1 . .
H H423 0.324147 0.593242 0.600858 0.091 Uiso calc U . R 1 . .
C C424 0.34292(9) 0.4670(6) 0.6480(2) 0.0837(15) Uani d U . . 1 . .
H H424 0.33684 0.453185 0.681486 0.1 Uiso calc U . R 1 . .
C C425 0.35941(10) 0.4033(6) 0.6468(3) 0.0933(18) Uani d U . . 1 . .
H H425 0.364525 0.346607 0.679689 0.112 Uiso calc U . R 1 . .
C C426 0.36857(9) 0.4221(6) 0.5972(2) 0.0823(16) Uani d U . . 1 . .
H H426 0.379689 0.377727 0.596302 0.099 Uiso calc U . R 1 . .
S S5 0.47473(2) 0.76433(12) 0.17732(7) 0.0711(3) Uani d . . . 1 . .
O O5 0.48314(5) 0.6764(4) 0.32594(16) 0.0752(9) Uani d . . . 1 . .
N N51 0.43832(6) 0.7080(4) 0.1710(2) 0.0815(13) Uani d . . . 1 . .
N N52 0.45471(6) 0.7701(4) 0.2715(2) 0.0727(11) Uani d . . . 1 . .
C C51 0.45497(7) 0.7414(4) 0.2105(3) 0.0714(14) Uani d . . . 1 . .
C C52 0.46906(7) 0.7499(5) 0.3226(3) 0.0665(12) Uani d U . . 1 . .
C C511 0.42060(9) 0.7020(7) 0.1961(4) 0.110(2) Uani d U . . 1 . .
H H51A 0.421363 0.764903 0.229707 0.132 Uiso calc U . R 1 . .
H H51B 0.409499 0.721148 0.161341 0.132 Uiso calc U . R 1 . .
C C512 0.41819(11) 0.5777(8) 0.2225(5) 0.150(3) Uani d U . . 1 . .
H H51C 0.419556 0.514307 0.191766 0.225 Uiso calc U . R 1 . .
H H51D 0.405652 0.57178 0.230972 0.225 Uiso calc U . R 1 . .
H H51E 0.427792 0.565484 0.262052 0.225 Uiso calc U . R 1 . .
C C513 0.43629(10) 0.6655(7) 0.1048(3) 0.114(2) Uani d U . . 1 . .
H H51F 0.426589 0.600004 0.09547 0.136 Uiso calc U . R 1 . .
H H51G 0.448356 0.628906 0.100896 0.136 Uiso calc U . R 1 . .
C C514 0.43083(15) 0.7675(10) 0.0561(4) 0.188(5) Uani d U . . 1 . .
H H51H 0.429825 0.733795 0.013536 0.282 Uiso calc U . R 1 . .
H H51I 0.440452 0.832173 0.064588 0.282 Uiso calc U . R 1 . .
H H51J 0.418673 0.802395 0.058665 0.282 Uiso calc U . R 1 . .
C C521 0.46775(8) 0.8144(5) 0.3829(3) 0.0747(13) Uani d U . . 1 . .
C C522 0.48324(10) 0.8116(7) 0.4353(3) 0.0990(19) Uani d U . . 1 . .
H H522 0.494163 0.766519 0.432764 0.119 Uiso calc U . R 1 . .
C C523 0.48282(13) 0.8753(8) 0.4918(4) 0.129(3) Uani d U . . 1 . .
H H523 0.493515 0.873751 0.52667 0.155 Uiso calc U . R 1 . .
C C524 0.46691(15) 0.9397(9) 0.4966(4) 0.136(3) Uani d U . . 1 . .
H H524 0.466594 0.980735 0.534926 0.163 Uiso calc U . R 1 . .
C C525 0.45166(12) 0.9443(7) 0.4462(4) 0.116(2) Uani d U . . 1 . .
H H525 0.440865 0.990055 0.449466 0.139 Uiso calc U . R 1 . .
C C526 0.45179(9) 0.8808(6) 0.3887(3) 0.0919(17) Uani d U . . 1 . .
H H526 0.441018 0.883529 0.354192 0.11 Uiso calc U . R 1 . .
S S6 0.46813(4) 0.4373(2) 0.27280(12) 0.0647(6) Uani d . P D 0.5 A 1
O O6 0.49058(8) 0.4582(6) 0.1587(3) 0.0554(14) Uani d . P D 0.5 A 1
N N61 0.4631(3) 0.2022(10) 0.2304(10) 0.049(3) Uani d . P D 0.5 A 1
N N62 0.46279(10) 0.3428(6) 0.1519(3) 0.0526(16) Uani d . P D 0.5 A 1
C C61 0.46540(14) 0.3198(8) 0.2164(4) 0.050(2) Uani d . P D 0.5 A 1
C C62 0.47443(11) 0.4161(7) 0.1288(4) 0.0461(17) Uani d U P D 0.5 A 1
C C611 0.4594(4) 0.101(2) 0.1831(9) 0.069(5) Uani d U P D 0.5 A 1
H H61A 0.465942 0.025169 0.202386 0.082 Uiso calc U P R 0.5 A 1
H H61B 0.464544 0.123449 0.14633 0.082 Uiso calc U P R 0.5 A 1
C C612 0.4383(5) 0.076(3) 0.1606(17) 0.104(8) Uani d U P D 0.5 A 1
H H61C 0.435992 0.019826 0.124078 0.156 Uiso calc U P R 0.5 A 1
H H61D 0.431602 0.153399 0.1483 0.156 Uiso calc U P R 0.5 A 1
H H61E 0.433731 0.037507 0.195065 0.156 Uiso calc U P R 0.5 A 1
C C613 0.46358(18) 0.1619(11) 0.2987(5) 0.078(3) Uani d U P D 0.5 A 1
H H61F 0.455283 0.089495 0.29782 0.094 Uiso calc U P R 0.5 A 1
H H61G 0.458809 0.229527 0.32115 0.094 Uiso calc U P R 0.5 A 1
C C614 0.4843(2) 0.1277(14) 0.3354(7) 0.109(5) Uani d U P D 0.5 A 1
H H61H 0.489297 0.063811 0.311922 0.164 Uiso calc U P R 0.5 A 1
H H61I 0.484266 0.097025 0.377784 0.164 Uiso calc U P R 0.5 A 1
H H61J 0.492326 0.201207 0.339245 0.164 Uiso calc U P R 0.5 A 1
C C621 0.46713(9) 0.4512(7) 0.0591(2) 0.056(2) Uani d U P G 0.5 A 1
C C622 0.47693(11) 0.5429(9) 0.0332(4) 0.088(4) Uani d U P G 0.5 A 1
H H622 0.487884 0.579978 0.058898 0.105 Uiso calc U P R 0.5 A 1
C C623 0.47036(14) 0.5792(10) -0.0311(4) 0.114(6) Uani d U P G 0.5 A 1
H H623 0.476921 0.640575 -0.048385 0.136 Uiso calc U P R 0.5 A 1
C C624 0.45399(15) 0.5238(12) -0.0694(3) 0.102(5) Uani d U P G 0.5 A 1
H H624 0.449595 0.548096 -0.112432 0.123 Uiso calc U P R 0.5 A 1
C C625 0.44419(13) 0.4321(11) -0.0435(3) 0.098(5) Uani d U P G 0.5 A 1
H H625 0.433232 0.395021 -0.069196 0.117 Uiso calc U P R 0.5 A 1
C C626 0.45075(10) 0.3958(8) 0.0208(3) 0.075(3) Uani d U P G 0.5 A 1
H H626 0.444196 0.334423 0.038088 0.09 Uiso calc U P R 0.5 A 1
S S7 0.52962(5) 0.4086(2) 0.30819(12) 0.0758(8) Uani d . P D 0.5 A 2
O O7 0.55893(11) 0.3225(10) 0.1891(4) 0.107(3) Uani d . P D 0.5 A 2
N N71 0.5328(4) 0.1833(10) 0.2565(11) 0.054(4) Uani d . P D 0.5 A 2
N N72 0.52742(11) 0.3462(7) 0.1853(3) 0.0543(17) Uani d . P D 0.5 A 2
H H72 0.5173(8) 0.396(7) 0.170(4) 0.06(3) Uiso d . P D 0.5 B 2
C C71 0.53001(14) 0.3031(8) 0.2488(4) 0.053(2) Uani d . P D 0.5 A 2
C C72 0.54302(16) 0.3612(10) 0.1605(5) 0.074(3) Uani d U P D 0.5 A 2
C C711 0.53066(17) 0.0910(10) 0.2046(6) 0.071(3) Uani d U P D 0.5 A 2
H H71A 0.538237 0.016911 0.22029 0.085 Uiso calc U P R 0.5 A 2
H H71B 0.535369 0.126242 0.169172 0.085 Uiso calc U P R 0.5 A 2
C C712 0.50994(19) 0.0550(13) 0.1807(7) 0.085(4) Uani d U P D 0.5 A 2
H H71C 0.508377 0.0053 0.14213 0.127 Uiso calc U P R 0.5 A 2
H H71D 0.502226 0.129587 0.171382 0.127 Uiso calc U P R 0.5 A 2
H H71E 0.505949 0.006938 0.213455 0.127 Uiso calc U P R 0.5 A 2
C C713 0.5373(4) 0.127(2) 0.3235(9) 0.078(6) Uani d U P D 0.5 A 2
H H71F 0.531618 0.044335 0.321928 0.094 Uiso calc U P R 0.5 A 2
H H71G 0.531738 0.179554 0.351732 0.094 Uiso calc U P R 0.5 A 2
C C714 0.5593(4) 0.118(3) 0.3512(15) 0.115(10) Uani d U P D 0.5 A 2
H H71H 0.564782 0.063883 0.324064 0.173 Uiso calc U P R 0.5 A 2
H H71I 0.561906 0.083536 0.394198 0.173 Uiso calc U P R 0.5 A 2
H H71J 0.564968 0.20001 0.352568 0.173 Uiso calc U P R 0.5 A 2
C C721 0.53969(16) 0.4243(9) 0.0973(4) 0.094(3) Uani d U P G 0.5 A 2
C C722 0.52243(15) 0.4139(10) 0.0509(5) 0.122(5) Uani d U P G 0.5 A 2
H H72A 0.512476 0.365674 0.059405 0.147 Uiso calc U P R 0.5 A 2
C C723 0.52004(18) 0.4755(13) -0.0081(4) 0.151(6) Uani d U P G 0.5 A 2
H H72B 0.508497 0.468497 -0.039132 0.182 Uiso calc U P R 0.5 A 2
C C724 0.5349(2) 0.5475(12) -0.0208(5) 0.168(7) Uani d U P G 0.5 A 2
H H72C 0.533323 0.588761 -0.060269 0.202 Uiso calc U P R 0.5 A 2
C C725 0.5522(2) 0.5580(12) 0.0256(7) 0.179(8) Uani d U P G 0.5 A 2
H H72D 0.562128 0.606205 0.017131 0.215 Uiso calc U P R 0.5 A 2
C C726 0.55456(16) 0.4964(12) 0.0846(6) 0.139(5) Uani d U P G 0.5 A 2
H H72E 0.566107 0.503383 0.115669 0.166 Uiso calc U P R 0.5 A 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'
Bi Bi -4.1077 10.2566 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 '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'
S S 0.1246 0.1234 '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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
O1 Bi1 O3 . . 70.26(10)
O1 Bi1 O2 . . 138.35(11)
O3 Bi1 O2 . . 143.05(10)
O1 Bi1 S2 . . 80.80(9)
O3 Bi1 S2 . . 86.10(7)
O2 Bi1 S2 . . 79.02(7)
O1 Bi1 S1 . . 75.22(8)
O3 Bi1 S1 . . 143.78(7)
O2 Bi1 S1 . . 72.53(8)
S2 Bi1 S1 . . 99.07(4)
O1 Bi1 S3 . . 146.57(8)
O3 Bi1 S3 . . 76.34(7)
O2 Bi1 S3 . . 71.92(7)
S2 Bi1 S3 . . 96.05(3)
S1 Bi1 S3 . . 137.64(4)
C11 S1 Bi1 . . 96.11(16)
C12 O1 Bi1 . . 135.9(3)
C11 N11 C111 . . 119.9(5)
C11 N11 C113 . . 123.4(5)
C111 N11 C113 . . 114.8(6)
C12 N12 C11 . . 124.8(4)
N12 C11 N11 . . 116.1(5)
N12 C11 S1 . . 124.2(4)
N11 C11 S1 . . 119.4(4)
O1 C12 N12 . . 127.8(4)
O1 C12 C121 . . 115.8(4)
N12 C12 C121 . . 116.4(4)
C112 C111 N11 . . 108.5(9)
C112 C111 H11A . . 110.0
N11 C111 H11A . . 110.0
C112 C111 H11B . . 110.0
N11 C111 H11B . . 110.0
H11A C111 H11B . . 108.4
C111 C112 H11C . . 109.5
C111 C112 H11D . . 109.5
H11C C112 H11D . . 109.5
C111 C112 H11E . . 109.5
H11C C112 H11E . . 109.5
H11D C112 H11E . . 109.5
C114 C113 N11 . . 113.9(12)
C114 C113 H11F . . 108.8
N11 C113 H11F . . 108.8
C114 C113 H11G . . 108.8
N11 C113 H11G . . 108.8
H11F C113 H11G . . 107.7
C113 C114 H11H . . 109.5
C113 C114 H11I . . 109.5
H11H C114 H11I . . 109.5
C113 C114 H11J . . 109.5
H11H C114 H11J . . 109.5
H11I C114 H11J . . 109.5
C122 C121 C126 . . 118.7(5)
C122 C121 C12 . . 120.1(4)
C126 C121 C12 . . 121.2(5)
C121 C122 C123 . . 120.8(6)
C121 C122 H122 . . 119.6
C123 C122 H122 . . 119.6
C124 C123 C122 . . 120.6(8)
C124 C123 H123 . . 119.7
C122 C123 H123 . . 119.7
C123 C124 C125 . . 120.4(7)
C123 C124 H124 . . 119.8
C125 C124 H124 . . 119.8
C126 C125 C124 . . 119.1(7)
C126 C125 H125 . . 120.4
C124 C125 H125 . . 120.4
C121 C126 C125 . . 120.3(7)
C121 C126 H126 . . 119.8
C125 C126 H126 . . 119.8
C21 S2 Bi1 . . 101.42(14)
C22 O2 Bi1 . . 133.2(3)
C21 N21 C211 . . 125.0(4)
C21 N21 C213 . . 119.1(4)
C211 N21 C213 . . 115.7(4)
C22 N22 C21 . . 125.0(4)
N22 C21 N21 . . 117.6(4)
N22 C21 S2 . . 124.4(3)
N21 C21 S2 . . 117.4(3)
O2 C22 N22 . . 125.8(4)
O2 C22 C221 . . 117.2(4)
N22 C22 C221 . . 116.9(4)
N21 C211 C212 . . 112.8(5)
N21 C211 H21A . . 109.0
C212 C211 H21A . . 109.0
N21 C211 H21B . . 109.0
C212 C211 H21B . . 109.0
H21A C211 H21B . . 107.8
C211 C212 H21C . . 109.5
C211 C212 H21D . . 109.5
H21C C212 H21D . . 109.5
C211 C212 H21E . . 109.5
H21C C212 H21E . . 109.5
H21D C212 H21E . . 109.5
N21 C213 C214 . . 111.7(5)
N21 C213 H21F . . 109.3
C214 C213 H21F . . 109.3
N21 C213 H21G . . 109.3
C214 C213 H21G . . 109.3
H21F C213 H21G . . 107.9
C213 C214 H21H . . 109.5
C213 C214 H21I . . 109.5
H21H C214 H21I . . 109.5
C213 C214 H21J . . 109.5
H21H C214 H21J . . 109.5
H21I C214 H21J . . 109.5
C222 C221 C226 . . 118.8(4)
C222 C221 C22 . . 119.8(4)
C226 C221 C22 . . 121.5(4)
C221 C222 C223 . . 120.1(5)
C221 C222 H222 . . 120.0
C223 C222 H222 . . 120.0
C224 C223 C222 . . 120.9(5)
C224 C223 H223 . . 119.6
C222 C223 H223 . . 119.6
C223 C224 C225 . . 120.0(5)
C223 C224 H224 . . 120.0
C225 C224 H224 . . 120.0
C224 C225 C226 . . 119.6(5)
C224 C225 H225 . . 120.2
C226 C225 H225 . . 120.2
C225 C226 C221 . . 120.7(5)
C225 C226 H226 . . 119.7
C221 C226 H226 . . 119.7
C31 S3 Bi1 . . 101.72(14)
C32 O3 Bi1 . . 127.4(2)
C31 N31 C313 . . 122.0(4)
C31 N31 C311 . . 124.1(4)
C313 N31 C311 . . 112.7(4)
C32 N32 C31 . . 122.0(3)
N31 C31 N32 . . 116.6(4)
N31 C31 S3 . . 121.6(3)
N32 C31 S3 . . 121.5(3)
O3 C32 N32 . . 125.3(4)
O3 C32 C321 . . 117.1(3)
N32 C32 C321 . . 117.6(4)
C312 C311 N31 . . 93.7(8)
C312 C311 H31A . . 113.0
N31 C311 H31A . . 113.0
C312 C311 H31B . . 113.0
N31 C311 H31B . . 113.0
H31A C311 H31B . . 110.4
C311 C312 H31C . . 109.5
C311 C312 H31D . . 109.5
H31C C312 H31D . . 109.5
C311 C312 H31E . . 109.5
H31C C312 H31E . . 109.5
H31D C312 H31E . . 109.5
N31 C313 C314 . . 112.6(5)
N31 C313 H31F . . 109.1
C314 C313 H31F . . 109.1
N31 C313 H31G . . 109.1
C314 C313 H31G . . 109.1
H31F C313 H31G . . 107.8
C313 C314 H31H . . 109.5
C313 C314 H31I . . 109.5
H31H C314 H31I . . 109.5
C313 C314 H31J . . 109.5
H31H C314 H31J . . 109.5
H31I C314 H31J . . 109.5
C326 C321 C322 . . 119.1(4)
C326 C321 C32 . . 119.9(4)
C322 C321 C32 . . 121.1(4)
C323 C322 C321 . . 120.0(5)
C323 C322 H322 . . 120.0
C321 C322 H322 . . 120.0
C324 C323 C322 . . 120.5(6)
C324 C323 H323 . . 119.8
C322 C323 H323 . . 119.8
C323 C324 C325 . . 120.2(5)
C323 C324 H324 . . 119.9
C325 C324 H324 . . 119.9
C324 C325 C326 . . 119.7(6)
C324 C325 H325 . . 120.1
C326 C325 H325 . . 120.1
C321 C326 C325 . . 120.6(6)
C321 C326 H326 . . 119.7
C325 C326 H326 . . 119.7
O5 Bi2 O5 2_655 . 140.24(18)
O5 Bi2 O6 2_655 2_655 131.77(15)
O5 Bi2 O6 . 2_655 75.98(16)
O5 Bi2 O6 2_655 . 75.98(16)
O5 Bi2 O6 . . 131.77(15)
O6 Bi2 O6 2_655 . 102.9(3)
O5 Bi2 S5 2_655 . 76.86(9)
O5 Bi2 S5 . . 77.91(8)
O6 Bi2 S5 2_655 . 151.20(13)
O6 Bi2 S5 . . 85.65(14)
O5 Bi2 S5 2_655 2_655 77.91(9)
O5 Bi2 S5 . 2_655 76.87(9)
O6 Bi2 S5 2_655 2_655 85.65(15)
O6 Bi2 S5 . 2_655 151.19(13)
S5 Bi2 S5 . 2_655 100.10(6)
O5 Bi2 S7 2_655 2_655 112.10(10)
O5 Bi2 S7 . 2_655 95.02(11)
O6 Bi2 S7 2_655 2_655 86.61(15)
O6 Bi2 S7 . 2_655 37.75(14)
S5 Bi2 S7 . 2_655 83.74(6)
S5 Bi2 S7 2_655 2_655 169.94(6)
O5 Bi2 S7 2_655 . 95.02(11)
O5 Bi2 S7 . . 112.10(10)
S5 Bi2 S7 . . 169.93(6)
S5 Bi2 S7 2_655 . 83.74(6)
S7 Bi2 S7 2_655 . 94.03(11)
O5 Bi2 S6 2_655 2_655 63.67(10)
O5 Bi2 S6 . 2_655 146.81(9)
O6 Bi2 S6 2_655 2_655 72.05(14)
O6 Bi2 S6 . 2_655 65.63(14)
S5 Bi2 S6 . 2_655 135.19(6)
S5 Bi2 S6 2_655 2_655 91.89(6)
O5 Bi2 S6 2_655 . 146.81(9)
O5 Bi2 S6 . . 63.66(10)
O6 Bi2 S6 2_655 . 65.64(14)
O6 Bi2 S6 . . 72.06(14)
S5 Bi2 S6 . . 91.89(6)
S5 Bi2 S6 2_655 . 135.20(6)
S6 Bi2 S6 2_655 . 109.36(10)
C41 N41 C413 . . 120.5(4)
C41 N41 C411 . . 124.1(4)
C413 N41 C411 . . 114.5(4)
C42 N42 C41 . . 123.2(4)
C42 N42 H42 . . 117.(3)
C41 N42 H42 . . 115.(3)
N41 C41 N42 . . 116.9(4)
N41 C41 S4 . . 123.3(3)
N42 C41 S4 . . 119.7(3)
O4 C42 N42 . . 121.8(4)
O4 C42 C421 . . 123.1(4)
N42 C42 C421 . . 115.0(4)
N41 C411 C412 . . 113.5(5)
N41 C411 H41A . . 108.9
C412 C411 H41A . . 108.9
N41 C411 H41B . . 108.9
C412 C411 H41B . . 108.9
H41A C411 H41B . . 107.7
C411 C412 H41C . . 109.5
C411 C412 H41D . . 109.5
H41C C412 H41D . . 109.5
C411 C412 H41E . . 109.5
H41C C412 H41E . . 109.5
H41D C412 H41E . . 109.5
C414 C413 N41 . . 113.6(5)
C414 C413 H41F . . 108.8
N41 C413 H41F . . 108.8
C414 C413 H41G . . 108.8
N41 C413 H41G . . 108.8
H41F C413 H41G . . 107.7
C413 C414 H41H . . 109.5
C413 C414 H41I . . 109.5
H41H C414 H41I . . 109.5
C413 C414 H41J . . 109.5
H41H C414 H41J . . 109.5
H41I C414 H41J . . 109.5
C422 C421 C426 . . 119.6(5)
C422 C421 C42 . . 123.2(4)
C426 C421 C42 . . 117.2(4)
C421 C422 C423 . . 120.9(5)
C421 C422 H422 . . 119.6
C423 C422 H422 . . 119.6
C424 C423 C422 . . 119.9(5)
C424 C423 H423 . . 120.1
C422 C423 H423 . . 120.1
C423 C424 C425 . . 119.9(5)
C423 C424 H424 . . 120.1
C425 C424 H424 . . 120.1
C424 C425 C426 . . 120.9(5)
C424 C425 H425 . . 119.6
C426 C425 H425 . . 119.6
C425 C426 C421 . . 118.9(5)
C425 C426 H426 . . 120.5
C421 C426 H426 . . 120.5
C51 S5 Bi2 . . 100.12(16)
C52 O5 Bi2 . . 134.4(3)
C51 N51 C513 . . 124.1(5)
C51 N51 C511 . . 119.8(5)
C513 N51 C511 . . 115.9(5)
C52 N52 C51 . . 124.9(5)
N51 C51 N52 . . 117.0(5)
N51 C51 S5 . . 118.3(5)
N52 C51 S5 . . 124.1(4)
O5 C52 N52 . . 126.9(5)
O5 C52 C521 . . 116.9(5)
N52 C52 C521 . . 116.1(5)
C512 C511 N51 . . 111.4(6)
C512 C511 H51A . . 109.4
N51 C511 H51A . . 109.4
C512 C511 H51B . . 109.4
N51 C511 H51B . . 109.4
H51A C511 H51B . . 108.0
C511 C512 H51C . . 109.5
C511 C512 H51D . . 109.5
H51C C512 H51D . . 109.5
C511 C512 H51E . . 109.5
H51C C512 H51E . . 109.5
H51D C512 H51E . . 109.5
N51 C513 C514 . . 113.5(7)
N51 C513 H51F . . 108.9
C514 C513 H51F . . 108.9
N51 C513 H51G . . 108.9
C514 C513 H51G . . 108.9
H51F C513 H51G . . 107.7
C513 C514 H51H . . 109.5
C513 C514 H51I . . 109.5
H51H C514 H51I . . 109.5
C513 C514 H51J . . 109.5
H51H C514 H51J . . 109.5
H51I C514 H51J . . 109.5
C522 C521 C526 . . 117.9(6)
C522 C521 C52 . . 119.2(5)
C526 C521 C52 . . 122.8(5)
C521 C522 C523 . . 120.8(7)
C521 C522 H522 . . 119.6
C523 C522 H522 . . 119.6
C524 C523 C522 . . 120.3(8)
C524 C523 H523 . . 119.9
C522 C523 H523 . . 119.9
C525 C524 C523 . . 120.1(8)
C525 C524 H524 . . 120.0
C523 C524 H524 . . 120.0
C524 C525 C526 . . 120.5(8)
C524 C525 H525 . . 119.7
C526 C525 H525 . . 119.7
C521 C526 C525 . . 120.3(7)
C521 C526 H526 . . 119.8
C525 C526 H526 . . 119.8
C61 S6 Bi2 . . 105.8(3)
C62 O6 Bi2 . . 132.2(5)
C61 N61 C611 . . 124.(2)
C61 N61 C613 . . 121.1(16)
C611 N61 C613 . . 114.5(12)
C62 N62 C61 . . 122.3(7)
N61 C61 N62 . . 114.0(11)
N61 C61 S6 . . 122.6(12)
N62 C61 S6 . . 122.8(6)
O6 C62 N62 . . 127.2(7)
O6 C62 C621 . . 118.3(7)
N62 C62 C621 . . 114.5(6)
N61 C611 C612 . . 111.(2)
N61 C611 H61A . . 109.5
C612 C611 H61A . . 109.5
N61 C611 H61B . . 109.5
C612 C611 H61B . . 109.5
H61A C611 H61B . . 108.1
C611 C612 H61C . . 109.5
C611 C612 H61D . . 109.5
H61C C612 H61D . . 109.5
C611 C612 H61E . . 109.5
H61C C612 H61E . . 109.5
H61D C612 H61E . . 109.5
N61 C613 C614 . . 110.7(13)
N61 C613 H61F . . 109.5
C614 C613 H61F . . 109.5
N61 C613 H61G . . 109.5
C614 C613 H61G . . 109.5
H61F C613 H61G . . 108.1
C613 C614 H61H . . 109.5
C613 C614 H61I . . 109.5
H61H C614 H61I . . 109.5
C613 C614 H61J . . 109.5
H61H C614 H61J . . 109.5
H61I C614 H61J . . 109.5
C622 C621 C626 . . 120.0
C622 C621 C62 . . 118.5(5)
C626 C621 C62 . . 121.5(5)
C621 C622 C623 . . 120.0
C621 C622 H622 . . 120.0
C623 C622 H622 . . 120.0
C622 C623 C624 . . 120.0
C622 C623 H623 . . 120.0
C624 C623 H623 . . 120.0
C625 C624 C623 . . 120.0
C625 C624 H624 . . 120.0
C623 C624 H624 . . 120.0
C624 C625 C626 . . 120.0
C624 C625 H625 . . 120.0
C626 C625 H625 . . 120.0
C625 C626 C621 . . 120.0
C625 C626 H626 . . 120.0
C621 C626 H626 . . 120.0
C71 S7 Bi2 . . 106.2(3)
C71 N71 C711 . . 125.5(18)
C71 N71 C713 . . 120.0(18)
C711 N71 C713 . . 114.3(12)
C72 N72 C71 . . 119.0(8)
C72 N72 H72 . . 118.(6)
C71 N72 H72 . . 117.(6)
N71 C71 N72 . . 115.3(13)
N71 C71 S7 . . 125.9(13)
N72 C71 S7 . . 118.8(6)
O7 C72 N72 . . 121.5(9)
O7 C72 C721 . . 122.3(10)
N72 C72 C721 . . 116.2(9)
N71 C711 C712 . . 110.1(14)
N71 C711 H71A . . 109.6
C712 C711 H71A . . 109.6
N71 C711 H71B . . 109.6
C712 C711 H71B . . 109.6
H71A C711 H71B . . 108.2
C711 C712 H71C . . 109.5
C711 C712 H71D . . 109.5
H71C C712 H71D . . 109.5
C711 C712 H71E . . 109.5
H71C C712 H71E . . 109.5
H71D C712 H71E . . 109.5
N71 C713 C714 . . 111.(2)
N71 C713 H71F . . 109.5
C714 C713 H71F . . 109.5
N71 C713 H71G . . 109.5
C714 C713 H71G . . 109.5
H71F C713 H71G . . 108.1
C713 C714 H71H . . 109.5
C713 C714 H71I . . 109.5
H71H C714 H71I . . 109.5
C713 C714 H71J . . 109.5
H71H C714 H71J . . 109.5
H71I C714 H71J . . 109.5
C722 C721 C726 . . 120.0
C722 C721 C72 . . 122.4(9)
C726 C721 C72 . . 117.6(9)
C723 C722 C721 . . 120.0
C723 C722 H72A . . 120.0
C721 C722 H72A . . 120.0
C724 C723 C722 . . 120.0
C724 C723 H72B . . 120.0
C722 C723 H72B . . 120.0
C723 C724 C725 . . 120.0
C723 C724 H72C . . 120.0
C725 C724 H72C . . 120.0
C726 C725 C724 . . 120.0
C726 C725 H72D . . 120.0
C724 C725 H72D . . 120.0
C725 C726 C721 . . 120.0
C725 C726 H72E . . 120.0
C721 C726 H72E . . 120.0
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
Bi1 O1 . 2.370(3)
Bi1 O3 . 2.407(3)
Bi1 O2 . 2.407(3)
Bi1 S2 . 2.6192(11)
Bi1 S1 . 2.8287(12)
Bi1 S3 . 2.8462(11)
S1 C11 . 1.730(5)
O1 C12 . 1.258(5)
N11 C11 . 1.334(6)
N11 C111 . 1.508(9)
N11 C113 . 1.562(11)
N12 C12 . 1.310(6)
N12 C11 . 1.331(6)
C12 C121 . 1.495(6)
C111 C112 . 1.388(12)
C111 H11A . 0.97
C111 H11B . 0.97
C112 H11C . 0.96
C112 H11D . 0.96
C112 H11E . 0.96
C113 C114 . 1.282(12)
C113 H11F . 0.97
C113 H11G . 0.97
C114 H11H . 0.96
C114 H11I . 0.96
C114 H11J . 0.96
C121 C122 . 1.363(7)
C121 C126 . 1.383(7)
C122 C123 . 1.393(8)
C122 H122 . 0.93
C123 C124 . 1.323(10)
C123 H123 . 0.93
C124 C125 . 1.392(11)
C124 H124 . 0.93
C125 C126 . 1.388(9)
C125 H125 . 0.93
C126 H126 . 0.93
S2 C21 . 1.759(4)
O2 C22 . 1.258(5)
N21 C21 . 1.325(5)
N21 C211 . 1.466(6)
N21 C213 . 1.478(6)
N22 C22 . 1.321(5)
N22 C21 . 1.324(5)
C22 C221 . 1.491(6)
C211 C212 . 1.494(8)
C211 H21A . 0.97
C211 H21B . 0.97
C212 H21C . 0.96
C212 H21D . 0.96
C212 H21E . 0.96
C213 C214 . 1.512(8)
C213 H21F . 0.97
C213 H21G . 0.97
C214 H21H . 0.96
C214 H21I . 0.96
C214 H21J . 0.96
C221 C222 . 1.379(6)
C221 C226 . 1.389(6)
C222 C223 . 1.381(7)
C222 H222 . 0.93
C223 C224 . 1.359(8)
C223 H223 . 0.93
C224 C225 . 1.378(8)
C224 H224 . 0.93
C225 C226 . 1.379(7)
C225 H225 . 0.93
C226 H226 . 0.93
S3 C31 . 1.726(4)
O3 C32 . 1.287(4)
N31 C31 . 1.311(5)
N31 C313 . 1.459(6)
N31 C311 . 1.663(10)
N32 C32 . 1.298(5)
N32 C31 . 1.346(5)
C32 C321 . 1.490(5)
C311 C312 . 1.316(10)
C311 H31A . 0.97
C311 H31B . 0.97
C312 H31C . 0.96
C312 H31D . 0.96
C312 H31E . 0.96
C313 C314 . 1.512(8)
C313 H31F . 0.97
C313 H31G . 0.97
C314 H31H . 0.96
C314 H31I . 0.96
C314 H31J . 0.96
C321 C326 . 1.373(6)
C321 C322 . 1.388(6)
C322 C323 . 1.379(7)
C322 H322 . 0.93
C323 C324 . 1.365(9)
C323 H323 . 0.93
C324 C325 . 1.370(9)
C324 H324 . 0.93
C325 C326 . 1.388(7)
C325 H325 . 0.93
C326 H326 . 0.93
Bi2 O5 2_655 2.377(3)
Bi2 O5 . 2.377(3)
Bi2 O6 2_655 2.425(5)
Bi2 O6 . 2.425(5)
Bi2 S5 . 2.7147(12)
Bi2 S5 2_655 2.7148(12)
Bi2 S7 2_655 2.990(3)
Bi2 S7 . 2.990(3)
Bi2 S6 2_655 2.997(2)
Bi2 S6 . 2.997(2)
S4 C41 . 1.666(4)
O4 C42 . 1.215(5)
N41 C41 . 1.337(6)
N41 C413 . 1.476(6)
N41 C411 . 1.476(6)
N42 C42 . 1.391(6)
N42 C41 . 1.393(5)
N42 H42 . 0.881(19)
C42 C421 . 1.481(6)
C411 C412 . 1.508(8)
C411 H41A . 0.97
C411 H41B . 0.97
C412 H41C . 0.96
C412 H41D . 0.96
C412 H41E . 0.96
C413 C414 . 1.472(9)
C413 H41F . 0.97
C413 H41G . 0.97
C414 H41H . 0.96
C414 H41I . 0.96
C414 H41J . 0.96
C421 C422 . 1.363(6)
C421 C426 . 1.384(6)
C422 C423 . 1.379(7)
C422 H422 . 0.93
C423 C424 . 1.357(7)
C423 H423 . 0.93
C424 C425 . 1.368(8)
C424 H424 . 0.93
C425 C426 . 1.383(8)
C425 H425 . 0.93
C426 H426 . 0.93
S5 C51 . 1.743(6)
O5 C52 . 1.265(6)
N51 C51 . 1.333(6)
N51 C513 . 1.452(8)
N51 C511 . 1.491(8)
N52 C52 . 1.323(6)
N52 C51 . 1.337(7)
C52 C521 . 1.478(7)
C511 C512 . 1.461(10)
C511 H51A . 0.97
C511 H51B . 0.97
C512 H51C . 0.96
C512 H51D . 0.96
C512 H51E . 0.96
C513 C514 . 1.487(10)
C513 H51F . 0.97
C513 H51G . 0.97
C514 H51H . 0.96
C514 H51I . 0.96
C514 H51J . 0.96
C521 C522 . 1.372(8)
C521 C526 . 1.374(8)
C522 C523 . 1.387(9)
C522 H522 . 0.93
C523 C524 . 1.354(11)
C523 H523 . 0.93
C524 C525 . 1.335(11)
C524 H524 . 0.93
C525 C526 . 1.400(9)
C525 H525 . 0.93
C526 H526 . 0.93
S6 C61 . 1.711(8)
O6 C62 . 1.262(8)
N61 C61 . 1.305(11)
N61 C611 . 1.45(2)
N61 C613 . 1.51(2)
N62 C62 . 1.320(9)
N62 C61 . 1.361(9)
C62 C621 . 1.495(9)
C611 C612 . 1.500(18)
C611 H61A . 0.97
C611 H61B . 0.97
C612 H61C . 0.96
C612 H61D . 0.96
C612 H61E . 0.96
C613 C614 . 1.549(16)
C613 H61F . 0.97
C613 H61G . 0.97
C614 H61H . 0.96
C614 H61I . 0.96
C614 H61J . 0.96
C621 C622 . 1.39
C621 C626 . 1.39
C622 C623 . 1.39
C622 H622 . 0.93
C623 C624 . 1.39
C623 H623 . 0.93
C624 C625 . 1.39
C624 H624 . 0.93
C625 C626 . 1.39
C625 H625 . 0.93
C626 H626 . 0.93
S7 C71 . 1.694(8)
O7 C72 . 1.228(11)
N71 C71 . 1.293(12)
N71 C711 . 1.458(19)
N71 C713 . 1.50(3)
N72 C72 . 1.355(11)
N72 C71 . 1.397(10)
N72 H72 . 0.89(2)
C72 C721 . 1.469(12)
C711 C712 . 1.500(15)
C711 H71A . 0.97
C711 H71B . 0.97
C712 H71C . 0.96
C712 H71D . 0.96
C712 H71E . 0.96
C713 C714 . 1.552(19)
C713 H71F . 0.97
C713 H71G . 0.97
C714 H71H . 0.96
C714 H71I . 0.96
C714 H71J . 0.96
C721 C722 . 1.39
C721 C726 . 1.39
C722 C723 . 1.39
C722 H72A . 0.93
C723 C724 . 1.39
C723 H72B . 0.93
C724 C725 . 1.39
C724 H72C . 0.93
C725 C726 . 1.39
C725 H72D . 0.93
C726 H72E . 0.93
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
C12 N12 C11 N11 . . . . 144.3(5)
C12 N12 C11 S1 . . . . -41.2(7)
C111 N11 C11 N12 . . . . -10.2(9)
C113 N11 C11 N12 . . . . -173.6(8)
C111 N11 C11 S1 . . . . 174.9(6)
C113 N11 C11 S1 . . . . 11.6(10)
Bi1 S1 C11 N12 . . . . 69.2(5)
Bi1 S1 C11 N11 . . . . -116.4(5)
Bi1 O1 C12 N12 . . . . 15.3(8)
Bi1 O1 C12 C121 . . . . -168.3(3)
C11 N12 C12 O1 . . . . -16.1(8)
C11 N12 C12 C121 . . . . 167.5(5)
C11 N11 C111 C112 . . . . 91.4(9)
C113 N11 C111 C112 . . . . -103.8(10)
C11 N11 C113 C114 . . . . -127.1(10)
C111 N11 C113 C114 . . . . 68.8(13)
O1 C12 C121 C122 . . . . 14.4(7)
N12 C12 C121 C122 . . . . -168.7(5)
O1 C12 C121 C126 . . . . -164.2(5)
N12 C12 C121 C126 . . . . 12.7(7)
C126 C121 C122 C123 . . . . -1.6(9)
C12 C121 C122 C123 . . . . 179.8(5)
C121 C122 C123 C124 . . . . 1.2(11)
C122 C123 C124 C125 . . . . 0.3(13)
C123 C124 C125 C126 . . . . -1.3(14)
C122 C121 C126 C125 . . . . 0.6(9)
C12 C121 C126 C125 . . . . 179.2(6)
C124 C125 C126 C121 . . . . 0.8(12)
C22 N22 C21 N21 . . . . 146.7(4)
C22 N22 C21 S2 . . . . -42.2(6)
C211 N21 C21 N22 . . . . -174.3(4)
C213 N21 C21 N22 . . . . -0.2(6)
C211 N21 C21 S2 . . . . 14.0(6)
C213 N21 C21 S2 . . . . -171.9(3)
Bi1 S2 C21 N22 . . . . 64.9(4)
Bi1 S2 C21 N21 . . . . -124.0(3)
Bi1 O2 C22 N22 . . . . 31.4(7)
Bi1 O2 C22 C221 . . . . -152.1(3)
C21 N22 C22 O2 . . . . -16.6(8)
C21 N22 C22 C221 . . . . 166.9(4)
C21 N21 C211 C212 . . . . -95.0(6)
C213 N21 C211 C212 . . . . 90.8(6)
C21 N21 C213 C214 . . . . -87.2(6)
C211 N21 C213 C214 . . . . 87.4(6)
O2 C22 C221 C222 . . . . 11.4(6)
N22 C22 C221 C222 . . . . -171.8(4)
O2 C22 C221 C226 . . . . -168.4(4)
N22 C22 C221 C226 . . . . 8.4(7)
C226 C221 C222 C223 . . . . -0.6(7)
C22 C221 C222 C223 . . . . 179.6(5)
C221 C222 C223 C224 . . . . -0.4(8)
C222 C223 C224 C225 . . . . 1.1(10)
C223 C224 C225 C226 . . . . -0.7(10)
C224 C225 C226 C221 . . . . -0.3(10)
C222 C221 C226 C225 . . . . 0.9(8)
C22 C221 C226 C225 . . . . -179.3(5)
C313 N31 C31 N32 . . . . 5.6(7)
C311 N31 C31 N32 . . . . 171.8(5)
C313 N31 C31 S3 . . . . 179.3(4)
C311 N31 C31 S3 . . . . -14.5(8)
C32 N32 C31 N31 . . . . -128.3(5)
C32 N32 C31 S3 . . . . 58.0(5)
Bi1 S3 C31 N31 . . . . 123.7(4)
Bi1 S3 C31 N32 . . . . -62.9(4)
Bi1 O3 C32 N32 . . . . -63.4(5)
Bi1 O3 C32 C321 . . . . 119.4(3)
C31 N32 C32 O3 . . . . 15.6(6)
C31 N32 C32 C321 . . . . -167.3(4)
C31 N31 C311 C312 . . . . 94.8(7)
C313 N31 C311 C312 . . . . -97.9(7)
C31 N31 C313 C314 . . . . 87.7(7)
C311 N31 C313 C314 . . . . -79.9(6)
O3 C32 C321 C326 . . . . -17.1(6)
N32 C32 C321 C326 . . . . 165.5(4)
O3 C32 C321 C322 . . . . 164.3(4)
N32 C32 C321 C322 . . . . -13.1(6)
C326 C321 C322 C323 . . . . 2.0(7)
C32 C321 C322 C323 . . . . -179.4(4)
C321 C322 C323 C324 . . . . -2.2(8)
C322 C323 C324 C325 . . . . 1.0(10)
C323 C324 C325 C326 . . . . 0.3(10)
C322 C321 C326 C325 . . . . -0.6(8)
C32 C321 C326 C325 . . . . -179.3(5)
C324 C325 C326 C321 . . . . -0.5(9)
C413 N41 C41 N42 . . . . 176.1(5)
C411 N41 C41 N42 . . . . -15.4(8)
C413 N41 C41 S4 . . . . -6.6(7)
C411 N41 C41 S4 . . . . 161.9(5)
C42 N42 C41 N41 . . . . -60.5(7)
C42 N42 C41 S4 . . . . 122.1(5)
C41 N42 C42 O4 . . . . -2.3(8)
C41 N42 C42 C421 . . . . 174.4(4)
C41 N41 C411 C412 . . . . 121.3(6)
C413 N41 C411 C412 . . . . -69.6(8)
C41 N41 C413 C414 . . . . 90.3(7)
C411 N41 C413 C414 . . . . -79.3(7)
O4 C42 C421 C422 . . . . 150.9(6)
N42 C42 C421 C422 . . . . -25.8(7)
O4 C42 C421 C426 . . . . -26.7(8)
N42 C42 C421 C426 . . . . 156.7(5)
C426 C421 C422 C423 . . . . -1.0(8)
C42 C421 C422 C423 . . . . -178.5(5)
C421 C422 C423 C424 . . . . 1.5(8)
C422 C423 C424 C425 . . . . -0.8(9)
C423 C424 C425 C426 . . . . -0.4(10)
C424 C425 C426 C421 . . . . 0.9(10)
C422 C421 C426 C425 . . . . -0.1(8)
C42 C421 C426 C425 . . . . 177.5(5)
C513 N51 C51 N52 . . . . -175.5(5)
C511 N51 C51 N52 . . . . -1.0(7)
C513 N51 C51 S5 . . . . 12.6(7)
C511 N51 C51 S5 . . . . -172.9(4)
C52 N52 C51 N51 . . . . 147.6(5)
C52 N52 C51 S5 . . . . -40.9(7)
Bi2 S5 C51 N51 . . . . -123.6(4)
Bi2 S5 C51 N52 . . . . 65.1(4)
Bi2 O5 C52 N52 . . . . 28.7(8)
Bi2 O5 C52 C521 . . . . -155.3(4)
C51 N52 C52 O5 . . . . -17.9(8)
C51 N52 C52 C521 . . . . 166.1(5)
C51 N51 C511 C512 . . . . -89.2(8)
C513 N51 C511 C512 . . . . 85.7(8)
C51 N51 C513 C514 . . . . -95.2(8)
C511 N51 C513 C514 . . . . 90.1(8)
O5 C52 C521 C522 . . . . 12.3(8)
N52 C52 C521 C522 . . . . -171.2(5)
O5 C52 C521 C526 . . . . -169.5(5)
N52 C52 C521 C526 . . . . 6.9(8)
C526 C521 C522 C523 . . . . -0.8(10)
C52 C521 C522 C523 . . . . 177.4(6)
C521 C522 C523 C524 . . . . 1.1(13)
C522 C523 C524 C525 . . . . -1.4(15)
C523 C524 C525 C526 . . . . 1.3(14)
C522 C521 C526 C525 . . . . 0.7(9)
C52 C521 C526 C525 . . . . -177.4(6)
C524 C525 C526 C521 . . . . -1.0(11)
C611 N61 C61 N62 . . . . 4.(3)
C613 N61 C61 N62 . . . . -174.3(15)
C611 N61 C61 S6 . . . . 175.8(19)
C613 N61 C61 S6 . . . . -3.(3)
C62 N62 C61 N61 . . . . -136.5(15)
C62 N62 C61 S6 . . . . 52.2(12)
Bi2 S6 C61 N61 . . . . 136.5(14)
Bi2 S6 C61 N62 . . . . -52.9(9)
Bi2 O6 C62 N62 . . . . -64.2(11)
Bi2 O6 C62 C621 . . . . 115.8(7)
C61 N62 C62 O6 . . . . 11.9(13)
C61 N62 C62 C621 . . . . -168.1(8)
C61 N61 C611 C612 . . . . -95.(3)
C613 N61 C611 C612 . . . . 83.(2)
C61 N61 C613 C614 . . . . -90.(2)
C611 N61 C613 C614 . . . . 91.(2)
O6 C62 C621 C622 . . . . -9.5(10)
N62 C62 C621 C622 . . . . 170.4(6)
O6 C62 C621 C626 . . . . 171.5(7)
N62 C62 C621 C626 . . . . -8.6(10)
C626 C621 C622 C623 . . . . 0
C62 C621 C622 C623 . . . . -179.0(8)
C621 C622 C623 C624 . . . . 0
C622 C623 C624 C625 . . . . 0
C623 C624 C625 C626 . . . . 0
C624 C625 C626 C621 . . . . 0
C622 C621 C626 C625 . . . . 0
C62 C621 C626 C625 . . . . 179.0(8)
C711 N71 C71 N72 . . . . -9.(3)
C713 N71 C71 N72 . . . . 175.(2)
C711 N71 C71 S7 . . . . 171.6(16)
C713 N71 C71 S7 . . . . -4.(3)
C72 N72 C71 N71 . . . . -78.5(17)
C72 N72 C71 S7 . . . . 100.6(9)
Bi2 S7 C71 N71 . . . . -144.5(16)
Bi2 S7 C71 N72 . . . . 36.6(8)
C71 N72 C72 O7 . . . . 9.8(15)
C71 N72 C72 C721 . . . . -171.2(8)
C71 N71 C711 C712 . . . . -82.(3)
C713 N71 C711 C712 . . . . 93.(2)
C71 N71 C713 C714 . . . . -93.(3)
C711 N71 C713 C714 . . . . 91.(3)
O7 C72 C721 C722 . . . . 147.5(11)
N72 C72 C721 C722 . . . . -31.6(13)
O7 C72 C721 C726 . . . . -32.4(14)
N72 C72 C721 C726 . . . . 148.5(8)
C726 C721 C722 C723 . . . . 0
C72 C721 C722 C723 . . . . -179.9(9)
C721 C722 C723 C724 . . . . 0
C722 C723 C724 C725 . . . . 0
C723 C724 C725 C726 . . . . 0
C724 C725 C726 C721 . . . . 0
C722 C721 C726 C725 . . . . 0
C72 C721 C726 C725 . . . . 179.9(9)
