#------------------------------------------------------------------------------
#$Date: 2019-11-08 02:28:25 +0200 (Fri, 08 Nov 2019) $
#$Revision: 224767 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/05/88/7058867.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_7058867
loop_
_publ_author_name
'Anamika, Anamika'
'Singh, Rajan'
'Manar, Krishna K.'
'Yadav, Chote Lal'
'Kumar, Akhilesh'
'Singh, Rakesh K.'
'Drew, Michael. G. B.'
'Singh, Nanhai'
_publ_section_title
;
 Impact of substituents on the crystal structures and anti-leishmanial
 activity of new homoleptic Bi(iii) dithiocarbamates
;
_journal_issue                   43
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              16921
_journal_paper_doi               10.1039/C9NJ04477A
_journal_volume                  43
_journal_year                    2019
_chemical_formula_sum            'C96 H94 Bi2 N6 O6 S12'
_chemical_formula_weight         2230.45
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2019-09-25 deposited with the CCDC.    2019-10-03 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 103.156(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   13.8565(10)
_cell_length_b                   14.7079(11)
_cell_length_c                   24.3613(19)
_cell_measurement_reflns_used    74287
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      25.290
_cell_measurement_theta_min      1.899
_cell_volume                     4834.5(6)
_computing_cell_refinement       'Crysalis, Oxford Diffraction'
_computing_data_collection       'Crysalis, Oxford Diffraction'
_computing_data_reduction        'Crysalis, Oxford Diffraction'
_computing_molecular_graphics    PLATON(Spek,2004)
_computing_publication_material  'SHELXL, PLATON, WINGX (Ferrugia, 2012)'
_computing_structure_refinement  'SHELXL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Oxford Diffaction X-Calibor System'
_diffrn_measurement_method       '321 frames, counting time 10 s.'
_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  0.1162
_diffrn_reflns_av_unetI/netI     0.0473
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            74287
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.290
_diffrn_reflns_theta_min         1.899
_exptl_absorpt_coefficient_mu    3.949
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.799
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'ABSPACK, Oxford Diffraction Ltd'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.532
_exptl_crystal_description       block
_exptl_crystal_F_000             2236
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_refine_diff_density_max         2.166
_refine_diff_density_min         -0.994
_refine_diff_density_rms         0.122
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.221
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     525
_refine_ls_number_reflns         8770
_refine_ls_number_restraints     45
_refine_ls_restrained_S_all      1.233
_refine_ls_R_factor_all          0.0687
_refine_ls_R_factor_gt           0.0551
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0529P)²+15.0769P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1372
_refine_ls_wR_factor_ref         0.1421
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7360
_reflns_number_total             8772
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c9nj04477a2.cif
_cod_data_source_block           6
_cod_depositor_comments
'Adding full bibliography for 7058863--7058868.cif.'
_cod_database_code               7058867
_shelx_shelxl_version_number     2016/6
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Bi1 Bi 0.40897(2) 1.05057(2) 0.03828(2) 0.04373(11) Uani 1 1 d . . . . .
S11 S 0.49741(15) 1.17129(15) 0.12199(9) 0.0586(5) Uani 1 1 d . . . . .
C12 C 0.4088(5) 1.2478(5) 0.0918(3) 0.0491(18) Uani 1 1 d . . . . .
S13 S 0.31502(15) 1.21364(17) 0.03659(10) 0.0652(6) Uani 1 1 d . . . . .
N14 N 0.4106(5) 1.3325(5) 0.1111(3) 0.0628(18) Uani 1 1 d . . . . .
C21 C 0.3375(8) 1.4005(6) 0.0884(5) 0.077(3) Uani 1 1 d . . . . .
H21A H 0.306351 1.384268 0.049798 0.092 Uiso 1 1 calc R U . . .
H21B H 0.370700 1.458307 0.087496 0.092 Uiso 1 1 calc R U . . .
C22 C 0.2577(7) 1.4120(6) 0.1210(4) 0.062(2) Uani 1 1 d . . . . .
C23 C 0.2362(9) 1.3484(7) 0.1566(5) 0.093(4) Uani 1 1 d . . . . .
H23 H 0.272816 1.294809 0.162056 0.112 Uiso 1 1 calc R U . . .
C24 C 0.1602(9) 1.3607(8) 0.1854(5) 0.096(4) Uani 1 1 d . . . . .
H24 H 0.146851 1.316389 0.209854 0.115 Uiso 1 1 calc R U . . .
C25 C 0.1065(8) 1.4387(8) 0.1768(5) 0.086(3) Uani 1 1 d . . . . .
C26 C 0.1260(9) 1.5013(7) 0.1393(5) 0.090(3) Uani 1 1 d . . . . .
H26 H 0.086705 1.553058 0.131567 0.108 Uiso 1 1 calc R U . . .
C27 C 0.2021(8) 1.4891(6) 0.1130(4) 0.073(3) Uani 1 1 d . . . . .
H27 H 0.216078 1.534182 0.089217 0.088 Uiso 1 1 calc R U . . .
O28 O 0.0300(7) 1.4582(7) 0.2013(5) 0.122(3) Uani 1 1 d . . . . .
C29 C 0.0130(11) 1.3985(11) 0.2428(7) 0.143(6) Uani 1 1 d . . . . .
H29A H -0.017560 1.343978 0.225360 0.215 Uiso 1 1 calc R U . . .
H29B H -0.029970 1.426957 0.263553 0.215 Uiso 1 1 calc R U . . .
H29C H 0.074918 1.383641 0.268059 0.215 Uiso 1 1 calc R U . . .
C31 C 0.4905(9) 1.3638(7) 0.1578(5) 0.088(3) Uani 1 1 d . . . . .
H31A H 0.460652 1.406638 0.179255 0.106 Uiso 1 1 calc R U . A 1
H31B H 0.510366 1.311531 0.181971 0.106 Uiso 1 1 calc R U . A 1
C32A C 0.5747(11) 1.4028(12) 0.1506(9) 0.066(6) Uiso 0.47(3) 1 d G . P B 1
C33A C 0.6494(13) 1.4334(13) 0.1949(8) 0.094(8) Uiso 0.47(3) 1 d G . P B 1
H33A H 0.644310 1.424545 0.231904 0.113 Uiso 0.47(3) 1 calc R U P B 1
C34A C 0.7319(12) 1.4772(14) 0.1838(10) 0.112(11) Uiso 0.47(3) 1 d G . P B 1
H34A H 0.781881 1.497691 0.213475 0.134 Uiso 0.47(3) 1 calc R U P B 1
C35A C 0.7395(12) 1.4904(15) 0.1285(12) 0.107(12) Uiso 0.47(3) 1 d G . P B 1
H35A H 0.794659 1.519737 0.121097 0.129 Uiso 0.47(3) 1 calc R U P B 1
C36A C 0.6647(14) 1.4598(14) 0.0842(9) 0.116(10) Uiso 0.47(3) 1 d G . P B 1
H36A H 0.669865 1.468638 0.047148 0.139 Uiso 0.47(3) 1 calc R U P B 1
C37A C 0.5823(12) 1.4160(13) 0.0952(8) 0.083(7) Uiso 0.47(3) 1 d G . P B 1
H37A H 0.532292 1.395493 0.065576 0.100 Uiso 0.47(3) 1 calc R U P B 1
C32B C 0.5727(9) 1.4119(10) 0.1277(8) 0.060(5) Uiso 0.53(3) 1 d G . P B 2
C33B C 0.6516(11) 1.4531(11) 0.1649(7) 0.088(7) Uiso 0.53(3) 1 d G . P B 2
H33B H 0.654545 1.452399 0.203393 0.106 Uiso 0.53(3) 1 calc R U P B 2
C34B C 0.7260(10) 1.4955(12) 0.1445(9) 0.096(10) Uiso 0.53(3) 1 d G . P B 2
H34B H 0.778813 1.523048 0.169353 0.115 Uiso 0.53(3) 1 calc R U P B 2
C35B C 0.7216(11) 1.4966(12) 0.0869(9) 0.102(8) Uiso 0.53(3) 1 d G . P B 2
H35B H 0.771434 1.524871 0.073259 0.122 Uiso 0.53(3) 1 calc R U P B 2
C36B C 0.6427(13) 1.4553(12) 0.0497(7) 0.112(9) Uiso 0.53(3) 1 d G . P B 2
H36B H 0.639787 1.456047 0.011204 0.134 Uiso 0.53(3) 1 calc R U P B 2
C37B C 0.5683(10) 1.4130(11) 0.0701(7) 0.089(7) Uiso 0.53(3) 1 d G . P B 2
H37B H 0.515517 1.385397 0.045242 0.107 Uiso 0.53(3) 1 calc R U P B 2
S41 S 0.30834(14) 0.99452(17) 0.11349(8) 0.0560(5) Uani 1 1 d . . . . .
C42 C 0.2095(5) 0.9684(5) 0.0587(3) 0.0468(18) Uani 1 1 d . . . . .
S43 S 0.21620(14) 0.98668(15) -0.00878(8) 0.0502(5) Uani 1 1 d . . . . .
N44 N 0.1291(4) 0.9285(4) 0.0711(3) 0.0407(13) Uani 1 1 d . . . . .
C51 C 0.1126(5) 0.9204(6) 0.1276(3) 0.0495(18) Uani 1 1 d . . . . .
H51A H 0.174752 0.930048 0.154818 0.059 Uiso 1 1 calc R U . . .
H51B H 0.089781 0.859458 0.132983 0.059 Uiso 1 1 calc R U . . .
C52 C 0.0371(5) 0.9885(6) 0.1379(3) 0.0490(18) Uani 1 1 d . . . . .
C53 C 0.0406(6) 1.0772(6) 0.1230(3) 0.054(2) Uani 1 1 d . . . . .
H53 H 0.092118 1.096682 0.107234 0.065 Uiso 1 1 calc R U . . .
C54 C -0.0300(8) 1.1394(7) 0.1307(4) 0.075(3) Uani 1 1 d . . . . .
H54 H -0.026113 1.199759 0.119973 0.090 Uiso 1 1 calc R U . . .
C55 C -0.1063(8) 1.1109(10) 0.1544(4) 0.092(4) Uani 1 1 d . . . . .
C56 C -0.1112(8) 1.0225(9) 0.1689(5) 0.089(3) Uani 1 1 d . . . . .
H56 H -0.162844 1.002925 0.184485 0.106 Uiso 1 1 calc R U . . .
C57 C -0.0409(7) 0.9614(7) 0.1608(4) 0.075(3) Uani 1 1 d . . . . .
H57 H -0.045744 0.900851 0.170876 0.091 Uiso 1 1 calc R U . . .
O58 O -0.1800(8) 1.1644(8) 0.1653(5) 0.137(3) Uani 1 1 d . U . . .
C59 C -0.2150(14) 1.2304(13) 0.1313(8) 0.164(7) Uani 1 1 d . U . . .
H59A H -0.164142 1.275076 0.132079 0.246 Uiso 1 1 calc R U . . .
H59B H -0.269919 1.257934 0.142914 0.246 Uiso 1 1 calc R U . . .
H59C H -0.236789 1.207155 0.093682 0.246 Uiso 1 1 calc R U . . .
C61 C 0.0469(5) 0.8960(5) 0.0261(3) 0.0461(17) Uani 1 1 d . . . . .
H61A H 0.045698 0.931273 -0.007731 0.055 Uiso 1 1 calc R U . . .
H61B H -0.015006 0.906950 0.037193 0.055 Uiso 1 1 calc R U . . .
C62 C 0.0531(6) 0.7964(5) 0.0123(3) 0.0501(18) Uani 1 1 d . . . . .
C63 C -0.0319(8) 0.7477(7) -0.0045(5) 0.090(3) Uani 1 1 d . . . . .
H63 H -0.092717 0.774772 -0.005042 0.108 Uiso 1 1 calc R U . . .
C64 C -0.0283(13) 0.6590(10) -0.0207(7) 0.132(6) Uani 1 1 d . . . . .
H64 H -0.086857 0.626148 -0.031656 0.158 Uiso 1 1 calc R U . . .
C65 C 0.0598(16) 0.6178(9) -0.0211(7) 0.135(6) Uani 1 1 d . . . . .
H65 H 0.060462 0.557184 -0.031837 0.162 Uiso 1 1 calc R U . . .
C66 C 0.1470(12) 0.6645(8) -0.0058(6) 0.105(4) Uani 1 1 d . . . . .
C67 C 0.1411(7) 0.7553(6) 0.0117(4) 0.072(3) Uani 1 1 d . . . . .
H67 H 0.199400 0.788493 0.023095 0.087 Uiso 1 1 calc R U . . .
S71 S 0.60147(16) 0.96122(15) 0.09527(11) 0.0640(6) Uani 1 1 d . . . . .
C72 C 0.5440(5) 0.8572(5) 0.0827(3) 0.0484(18) Uani 1 1 d . . . . .
S73 S 0.45376(14) 0.84354(15) 0.02190(9) 0.0524(5) Uani 1 1 d . . . . .
N74 N 0.5704(4) 0.7890(4) 0.1191(3) 0.0473(15) Uani 1 1 d . . . . .
C81 C 0.5251(6) 0.6971(5) 0.1103(4) 0.0528(19) Uani 1 1 d . . . . .
H81A H 0.576229 0.651524 0.122305 0.063 Uiso 1 1 calc R U . . .
H81B H 0.496773 0.688004 0.070485 0.063 Uiso 1 1 calc R U . . .
C82 C 0.4461(5) 0.6847(5) 0.1425(4) 0.0514(19) Uani 1 1 d . . . . .
C83 C 0.3566(7) 0.7282(7) 0.1249(5) 0.080(3) Uani 1 1 d . U . . .
H83 H 0.345435 0.762962 0.092185 0.096 Uiso 1 1 calc R U . . .
C84 C 0.2828(8) 0.7219(8) 0.1546(5) 0.085(3) Uani 1 1 d . U . . .
H84 H 0.223526 0.753084 0.141745 0.102 Uiso 1 1 calc R U . . .
C85 C 0.2951(6) 0.6719(7) 0.2012(4) 0.069(2) Uani 1 1 d . . . . .
C86 C 0.3808(7) 0.6256(7) 0.2196(4) 0.069(3) Uani 1 1 d . . . . .
H86 H 0.389680 0.589909 0.251866 0.083 Uiso 1 1 calc R U . . .
C87 C 0.4571(6) 0.6318(6) 0.1896(4) 0.062(2) Uani 1 1 d . . . . .
H87 H 0.515528 0.599319 0.202255 0.074 Uiso 1 1 calc R U . . .
O88 O 0.2142(5) 0.6710(5) 0.2258(3) 0.094(2) Uani 1 1 d . . . . .
C89 C 0.2218(9) 0.6161(9) 0.2717(5) 0.101(4) Uani 1 1 d . . . . .
H89A H 0.231830 0.554458 0.261401 0.152 Uiso 1 1 calc R U . . .
H89B H 0.161902 0.619994 0.285142 0.152 Uiso 1 1 calc R U . . .
H89C H 0.276867 0.635331 0.300918 0.152 Uiso 1 1 calc R U . . .
C91 C 0.6433(5) 0.7987(6) 0.1721(3) 0.0538(19) Uani 1 1 d . . . . .
H91A H 0.617557 0.770237 0.201776 0.065 Uiso 1 1 calc R U . . .
H91B H 0.652161 0.862873 0.181026 0.065 Uiso 1 1 calc R U . . .
C92 C 0.7426(6) 0.7577(6) 0.1719(3) 0.0535(19) Uani 1 1 d . . . . .
C93 C 0.7979(9) 0.7190(8) 0.2205(5) 0.097(4) Uani 1 1 d . . . . .
H93 H 0.773570 0.716530 0.253007 0.116 Uiso 1 1 calc R U . . .
C94 C 0.8923(9) 0.6832(9) 0.2199(6) 0.100(4) Uani 1 1 d . U . . .
H94 H 0.930398 0.656328 0.252182 0.120 Uiso 1 1 calc R U . . .
C95 C 0.9266(10) 0.6876(9) 0.1740(6) 0.099(4) Uani 1 1 d . U . . .
H95 H 0.990521 0.667078 0.175261 0.119 Uiso 1 1 calc R U . . .
C96 C 0.8733(8) 0.7204(8) 0.1259(6) 0.098(4) Uani 1 1 d . . . . .
H96 H 0.897215 0.718152 0.093183 0.117 Uiso 1 1 calc R U . . .
C97 C 0.7811(7) 0.7580(7) 0.1251(5) 0.076(3) Uani 1 1 d . . . . .
H97 H 0.744841 0.784029 0.092042 0.091 Uiso 1 1 calc R U . . .
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
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
S41 Bi1 S13 87.70(8) . .
S41 Bi1 S11 84.58(7) . .
S13 Bi1 S11 64.96(6) . .
S41 Bi1 S43 65.28(6) . .
S13 Bi1 S43 83.22(7) . .
S11 Bi1 S43 137.13(6) . .
S41 Bi1 S71 95.44(7) . .
S13 Bi1 S71 139.50(6) . .
S11 Bi1 S71 75.14(6) . .
S43 Bi1 S71 134.40(6) . .
S41 Bi1 S73 163.45(6) . 3_675
S13 Bi1 S73 83.82(7) . 3_675
S11 Bi1 S73 78.96(6) . 3_675
S43 Bi1 S73 127.35(5) . 3_675
S71 Bi1 S73 82.06(6) . 3_675
S41 Bi1 S73 86.40(6) . .
S13 Bi1 S73 162.92(6) . .
S11 Bi1 S73 130.21(6) . .
S43 Bi1 S73 79.75(6) . .
S71 Bi1 S73 57.17(5) . .
S73 Bi1 S73 105.54(5) 3_675 .
S41 Bi1 S71 139.78(6) . 3_675
S13 Bi1 S71 96.91(7) . 3_675
S11 Bi1 S71 133.40(6) . 3_675
S43 Bi1 S71 75.58(5) . 3_675
S71 Bi1 S71 105.83(5) . 3_675
S73 Bi1 S71 55.78(5) 3_675 3_675
S73 Bi1 S71 77.61(5) . 3_675
S41 Bi1 Bi1 136.89(5) . 3_675
S13 Bi1 Bi1 135.35(6) . 3_675
S11 Bi1 Bi1 112.56(5) . 3_675
S43 Bi1 Bi1 110.27(4) . 3_675
S71 Bi1 Bi1 55.52(5) . 3_675
S73 Bi1 Bi1 53.68(4) 3_675 3_675
S73 Bi1 Bi1 51.86(4) . 3_675
S71 Bi1 Bi1 50.31(4) 3_675 3_675
C12 S11 Bi1 87.2(3) . .
N14 C12 S11 120.8(6) . .
N14 C12 S13 120.1(6) . .
S11 C12 S13 119.1(4) . .
C12 S13 Bi1 88.4(3) . .
C12 N14 C21 123.9(8) . .
C12 N14 C31 121.2(8) . .
C21 N14 C31 114.9(8) . .
N14 C21 C22 114.2(8) . .
N14 C21 H21A 108.7 . .
C22 C21 H21A 108.7 . .
N14 C21 H21B 108.7 . .
C22 C21 H21B 108.7 . .
H21A C21 H21B 107.6 . .
C23 C22 C27 117.9(9) . .
C23 C22 C21 123.6(8) . .
C27 C22 C21 118.5(8) . .
C22 C23 C24 122.0(10) . .
C22 C23 H23 119.0 . .
C24 C23 H23 119.0 . .
C25 C24 C23 118.6(10) . .
C25 C24 H24 120.7 . .
C23 C24 H24 120.7 . .
C24 C25 O28 124.3(12) . .
C24 C25 C26 119.2(10) . .
O28 C25 C26 116.4(11) . .
C27 C26 C25 121.1(10) . .
C27 C26 H26 119.4 . .
C25 C26 H26 119.4 . .
C22 C27 C26 121.1(10) . .
C22 C27 H27 119.5 . .
C26 C27 H27 119.5 . .
C25 O28 C29 117.5(11) . .
O28 C29 H29A 109.5 . .
O28 C29 H29B 109.5 . .
H29A C29 H29B 109.5 . .
O28 C29 H29C 109.5 . .
H29A C29 H29C 109.5 . .
H29B C29 H29C 109.5 . .
C32A C31 N14 123.8(13) . .
N14 C31 C32B 105.5(9) . .
C32A C31 H31A 106.4 . .
N14 C31 H31A 106.4 . .
C32A C31 H31B 106.4 . .
N14 C31 H31B 106.4 . .
H31A C31 H31B 106.5 . .
C31 C32A C33A 123.5(13) . .
C31 C32A C37A 116.4(13) . .
C33A C32A C37A 120.0 . .
C32A C33A C34A 120.0 . .
C32A C33A H33A 120.0 . .
C34A C33A H33A 120.0 . .
C33A C34A C35A 120.0 . .
C33A C34A H34A 120.0 . .
C35A C34A H34A 120.0 . .
C34A C35A C36A 120.0 . .
C34A C35A H35A 120.0 . .
C36A C35A H35A 120.0 . .
C37A C36A C35A 120.0 . .
C37A C36A H36A 120.0 . .
C35A C36A H36A 120.0 . .
C36A C37A C32A 120.0 . .
C36A C37A H37A 120.0 . .
C32A C37A H37A 120.0 . .
C33B C32B C37B 120.0 . .
C33B C32B C31 114.7(10) . .
C37B C32B C31 125.3(10) . .
C32B C33B C34B 120.0 . .
C32B C33B H33B 120.0 . .
C34B C33B H33B 120.0 . .
C35B C34B C33B 120.0 . .
C35B C34B H34B 120.0 . .
C33B C34B H34B 120.0 . .
C36B C35B C34B 120.0 . .
C36B C35B H35B 120.0 . .
C34B C35B H35B 120.0 . .
C35B C36B C37B 120.0 . .
C35B C36B H36B 120.0 . .
C37B C36B H36B 120.0 . .
C36B C37B C32B 120.0 . .
C36B C37B H37B 120.0 . .
C32B C37B H37B 120.0 . .
C42 S41 Bi1 89.1(3) . .
N44 C42 S43 121.2(6) . .
N44 C42 S41 118.2(6) . .
S43 C42 S41 120.5(5) . .
C42 S43 Bi1 85.1(3) . .
C42 N44 C51 124.3(6) . .
C42 N44 C61 120.7(6) . .
C51 N44 C61 114.9(6) . .
N44 C51 C52 111.6(6) . .
N44 C51 H51A 109.3 . .
C52 C51 H51A 109.3 . .
N44 C51 H51B 109.3 . .
C52 C51 H51B 109.3 . .
H51A C51 H51B 108.0 . .
C53 C52 C57 117.6(8) . .
C53 C52 C51 121.7(7) . .
C57 C52 C51 120.7(8) . .
C52 C53 C54 122.1(9) . .
C52 C53 H53 119.0 . .
C54 C53 H53 119.0 . .
C55 C54 C53 119.2(10) . .
C55 C54 H54 120.4 . .
C53 C54 H54 120.4 . .
C56 C55 O58 114.8(12) . .
C56 C55 C54 119.3(9) . .
O58 C55 C54 125.9(13) . .
C55 C56 C57 120.9(10) . .
C55 C56 H56 119.6 . .
C57 C56 H56 119.6 . .
C56 C57 C52 120.9(10) . .
C56 C57 H57 119.5 . .
C52 C57 H57 119.5 . .
C59 O58 C55 119.7(13) . .
O58 C59 H59A 109.5 . .
O58 C59 H59B 109.5 . .
H59A C59 H59B 109.5 . .
O58 C59 H59C 109.5 . .
H59A C59 H59C 109.5 . .
H59B C59 H59C 109.5 . .
N44 C61 C62 114.0(6) . .
N44 C61 H61A 108.8 . .
C62 C61 H61A 108.8 . .
N44 C61 H61B 108.8 . .
C62 C61 H61B 108.8 . .
H61A C61 H61B 107.6 . .
C63 C62 C67 118.5(9) . .
C63 C62 C61 119.3(8) . .
C67 C62 C61 121.9(7) . .
C62 C63 C64 120.3(12) . .
C62 C63 H63 119.9 . .
C64 C63 H63 119.9 . .
C65 C64 C63 121.1(13) . .
C65 C64 H64 119.4 . .
C63 C64 H64 119.4 . .
C64 C65 C66 120.8(12) . .
C64 C65 H65 119.6 . .
C66 C65 H65 119.6 . .
C65 C66 C67 116.8(13) . .
C62 C67 C66 122.4(11) . .
C62 C67 H67 118.8 . .
C66 C67 H67 118.8 . .
C72 S71 Bi1 88.9(3) . .
C72 S71 Bi1 81.9(3) . 3_675
Bi1 S71 Bi1 74.17(5) . 3_675
N74 C72 S73 121.3(6) . .
N74 C72 S71 120.4(6) . .
S73 C72 S71 118.3(4) . .
C72 S73 Bi1 86.8(2) . 3_675
C72 S73 Bi1 84.5(3) . .
Bi1 S73 Bi1 74.46(5) 3_675 .
C72 N74 C91 123.1(7) . .
C72 N74 C81 123.2(6) . .
C91 N74 C81 113.7(6) . .
N74 C81 C82 111.8(6) . .
N74 C81 H81A 109.2 . .
C82 C81 H81A 109.2 . .
N74 C81 H81B 109.2 . .
C82 C81 H81B 109.2 . .
H81A C81 H81B 107.9 . .
C87 C82 C83 116.6(8) . .
C87 C82 C81 123.7(7) . .
C83 C82 C81 119.7(8) . .
C82 C83 C84 121.9(10) . .
C82 C83 H83 119.1 . .
C84 C83 H83 119.1 . .
C85 C84 C83 121.1(10) . .
C85 C84 H84 119.5 . .
C83 C84 H84 119.5 . .
C84 C85 C86 119.5(9) . .
C84 C85 O88 114.5(9) . .
C86 C85 O88 126.0(9) . .
C85 C86 C87 119.9(8) . .
C85 C86 H86 120.1 . .
C87 C86 H86 120.1 . .
C82 C87 C86 121.0(8) . .
C82 C87 H87 119.5 . .
C86 C87 H87 119.5 . .
C89 O88 C85 116.2(9) . .
O88 C89 H89A 109.5 . .
O88 C89 H89B 109.5 . .
H89A C89 H89B 109.5 . .
O88 C89 H89C 109.5 . .
H89A C89 H89C 109.5 . .
H89B C89 H89C 109.5 . .
N74 C91 C92 114.0(7) . .
N74 C91 H91A 108.7 . .
C92 C91 H91A 108.7 . .
N74 C91 H91B 108.7 . .
C92 C91 H91B 108.7 . .
H91A C91 H91B 107.6 . .
C97 C92 C93 118.2(9) . .
C97 C92 C91 122.3(7) . .
C93 C92 C91 119.5(9) . .
C92 C93 C94 118.7(11) . .
C92 C93 H93 120.7 . .
C94 C93 H93 120.7 . .
C95 C94 C93 120.4(12) . .
C95 C94 H94 119.8 . .
C93 C94 H94 119.8 . .
C94 C95 C96 122.4(13) . .
C94 C95 H95 118.8 . .
C96 C95 H95 118.8 . .
C95 C96 C97 118.8(12) . .
C95 C96 H96 120.6 . .
C97 C96 H96 120.6 . .
C92 C97 C96 121.4(10) . .
C92 C97 H97 119.3 . .
C96 C97 H97 119.3 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Bi1 S41 2.673(2) .
Bi1 S13 2.725(2) .
Bi1 S11 2.770(2) .
Bi1 S43 2.8176(19) .
Bi1 S71 3.014(2) .
Bi1 S73 3.0761(19) 3_675
Bi1 S73 3.151(2) .
Bi1 S71 3.228(3) 3_675
Bi1 Bi1 3.7681(5) 3_675
S11 C12 1.705(8) .
C12 N14 1.330(10) .
C12 S13 1.718(8) .
N14 C21 1.441(12) .
N14 C31 1.468(12) .
C21 C22 1.511(12) .
C21 H21A 0.9700 .
C21 H21B 0.9700 .
C22 C23 1.354(13) .
C22 C27 1.360(13) .
C23 C24 1.404(14) .
C23 H23 0.9300 .
C24 C25 1.357(15) .
C24 H24 0.9300 .
C25 O28 1.361(13) .
C25 C26 1.366(16) .
C26 C27 1.364(14) .
C26 H26 0.9300 .
C27 H27 0.9300 .
O28 C29 1.399(16) .
C29 H29A 0.9600 .
C29 H29B 0.9600 .
C29 H29C 0.9600 .
C31 C32A 1.346(16) .
C31 C32B 1.648(18) .
C31 H31A 0.9700 .
C31 H31B 0.9700 .
C32A C33A 1.3900 .
C32A C37A 1.3900 .
C33A C34A 1.3900 .
C33A H33A 0.9300 .
C34A C35A 1.3900 .
C34A H34A 0.9300 .
C35A C36A 1.3900 .
C35A H35A 0.9300 .
C36A C37A 1.3900 .
C36A H36A 0.9300 .
C37A H37A 0.9300 .
C32B C33B 1.3900 .
C32B C37B 1.3900 .
C33B C34B 1.3900 .
C33B H33B 0.9300 .
C34B C35B 1.3900 .
C34B H34B 0.9300 .
C35B C36B 1.3900 .
C35B H35B 0.9300 .
C36B C37B 1.3900 .
C36B H36B 0.9300 .
C37B H37B 0.9300 .
S41 C42 1.725(8) .
C42 N44 1.353(9) .
C42 S43 1.689(8) .
N44 C51 1.449(9) .
N44 C61 1.470(9) .
C51 C52 1.510(11) .
C51 H51A 0.9700 .
C51 H51B 0.9700 .
C52 C53 1.357(12) .
C52 C57 1.383(11) .
C53 C54 1.383(12) .
C53 H53 0.9300 .
C54 C55 1.380(16) .
C54 H54 0.9300 .
C55 C56 1.353(17) .
C55 O58 1.362(13) .
C56 C57 1.372(14) .
C56 H56 0.9300 .
C57 H57 0.9300 .
O58 C59 1.297(18) .
C59 H59A 0.9600 .
C59 H59B 0.9600 .
C59 H59C 0.9600 .
C61 C62 1.509(11) .
C61 H61A 0.9700 .
C61 H61B 0.9700 .
C62 C63 1.360(12) .
C62 C67 1.364(12) .
C63 C64 1.367(17) .
C63 H63 0.9300 .
C64 C65 1.36(2) .
C64 H64 0.9300 .
C65 C66 1.37(2) .
C65 H65 0.9300 .
C66 C67 1.410(15) .
C67 H67 0.9300 .
S71 C72 1.719(8) .
C72 N74 1.333(9) .
C72 S73 1.719(8) .
N74 C91 1.455(9) .
N74 C81 1.485(10) .
C81 C82 1.496(11) .
C81 H81A 0.9700 .
C81 H81B 0.9700 .
C82 C87 1.366(11) .
C82 C83 1.375(12) .
C83 C84 1.384(13) .
C83 H83 0.9300 .
C84 C85 1.331(13) .
C84 H84 0.9300 .
C85 C86 1.353(13) .
C85 O88 1.386(11) .
C86 C87 1.418(12) .
C86 H86 0.9300 .
C87 H87 0.9300 .
O88 C89 1.364(12) .
C89 H89A 0.9600 .
C89 H89B 0.9600 .
C89 H89C 0.9600 .
C91 C92 1.505(11) .
C91 H91A 0.9700 .
C91 H91B 0.9700 .
C92 C97 1.363(12) .
C92 C93 1.378(12) .
C93 C94 1.414(16) .
C93 H93 0.9300 .
C94 C95 1.311(16) .
C94 H94 0.9300 .
C95 C96 1.326(16) .
C95 H95 0.9300 .
C96 C97 1.389(14) .
C96 H96 0.9300 .
C97 H97 0.9300 .
