#------------------------------------------------------------------------------
#$Date: 2019-11-08 02:28:25 +0200 (Fri, 08 Nov 2019) $
#$Revision: 224767 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/05/88/7058864.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_7058864
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            'C48 H54 Bi N9 S6'
_chemical_formula_weight         1158.34
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -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                101.351(8)
_cell_angle_beta                 103.308(8)
_cell_angle_gamma                104.784(8)
_cell_formula_units_Z            2
_cell_length_a                   11.3316(9)
_cell_length_b                   15.2459(15)
_cell_length_c                   16.1179(14)
_cell_measurement_reflns_used    14899
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.500
_cell_measurement_theta_min      3.470
_cell_volume                     2521.6(4)
_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-2016/6, PLATON, WINGX (Ferrugia, 2012)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measurement_device_type  'Oxford Diffaction X-Calibor System'
_diffrn_measurement_method       '321 frames, counting time 10 s.'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0910
_diffrn_reflns_av_unetI/netI     0.1919
_diffrn_reflns_Laue_measured_fraction_full 0.979
_diffrn_reflns_Laue_measured_fraction_max 0.969
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            14899
_diffrn_reflns_point_group_measured_fraction_full 0.979
_diffrn_reflns_point_group_measured_fraction_max 0.969
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.500
_diffrn_reflns_theta_min         3.470
_diffrn_standards_decay_%        n/a
_diffrn_standards_interval_count n/a
_diffrn_standards_interval_time  n/a
_exptl_absorpt_coefficient_mu    3.787
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.773
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'ABSPACK, Oxford Diffraction Ltd'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.524
_exptl_crystal_description       block
_exptl_crystal_F_000             1168
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.19
_refine_diff_density_max         1.551
_refine_diff_density_min         -1.621
_refine_diff_density_rms         0.209
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.909
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     541
_refine_ls_number_reflns         11220
_refine_ls_number_restraints     15
_refine_ls_restrained_S_all      0.909
_refine_ls_R_factor_all          0.1715
_refine_ls_R_factor_gt           0.0729
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1122P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1619
_refine_ls_wR_factor_ref         0.2323
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5550
_reflns_number_total             11220
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c9nj04477a2.cif
_cod_data_source_block           4
_cod_depositor_comments
'Adding full bibliography for 7058863--7058868.cif.'
_cod_database_code               7058864
_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, -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_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 0.67256(4) 0.56346(3) 0.59298(3) 0.04809(19) Uani 1 1 d . . . . .
S11 S 0.6134(4) 0.7078(3) 0.7157(3) 0.0641(10) Uani 1 1 d . . . . .
C12 C 0.7346(13) 0.7013(10) 0.7895(10) 0.072(5) Uani 1 1 d . . . . .
S13 S 0.8281(3) 0.6305(3) 0.7568(2) 0.0644(10) Uani 1 1 d . . . . .
N14 N 0.7660(12) 0.7396(9) 0.8783(8) 0.074(4) Uani 1 1 d . . . . .
C21 C 0.8686(16) 0.7233(11) 0.9433(10) 0.076(4) Uani 1 1 d . . . . .
H21A H 0.870978 0.660037 0.921197 0.091 Uiso 1 1 calc R U . . .
H21B H 0.846936 0.726498 0.998353 0.091 Uiso 1 1 calc R U . . .
C22 C 1.0013(10) 0.7923(7) 0.9628(7) 0.079(5) Uani 1 1 d G . . . .
C23 C 1.0165(10) 0.8772(8) 0.9405(7) 0.080(5) Uani 1 1 d G . . . .
H23 H 0.945459 0.890658 0.910776 0.097 Uiso 1 1 calc R U . . .
N24 N 1.1377(12) 0.9419(7) 0.9626(8) 0.094(4) Uani 1 1 d G . . . .
C25 C 1.2438(9) 0.9217(10) 1.0071(8) 0.132(9) Uani 1 1 d G . . . .
H25 H 1.324894 0.965060 1.021898 0.158 Uiso 1 1 calc R U . . .
C26 C 1.2287(12) 0.8368(12) 1.0294(8) 0.128(9) Uani 1 1 d G . . . .
H26 H 1.299684 0.823354 1.059098 0.153 Uiso 1 1 calc R U . . .
C27 C 1.1075(15) 0.7721(8) 1.0072(8) 0.100(6) Uani 1 1 d G . . . .
H27 H 1.097360 0.715299 1.022137 0.119 Uiso 1 1 calc R U . . .
C31 C 0.6966(16) 0.8012(10) 0.9121(10) 0.074(4) Uani 1 1 d . . . . .
H31A H 0.643588 0.814859 0.863024 0.089 Uiso 1 1 calc R U . . .
H31B H 0.757187 0.860289 0.951036 0.089 Uiso 1 1 calc R U . . .
C32 C 0.6110(14) 0.7525(10) 0.9640(8) 0.060(4) Uani 1 1 d . . . . .
C33 C 0.6124(14) 0.8049(11) 1.0458(9) 0.068(4) Uani 1 1 d . . . . .
H33 H 0.667467 0.866380 1.070125 0.082 Uiso 1 1 calc R U . . .
C34 C 0.5315(13) 0.7654(10) 1.0912(9) 0.068(4) Uani 1 1 d . . . . .
H34 H 0.529427 0.802791 1.143533 0.082 Uiso 1 1 calc R U . . .
C35 C 0.4550(13) 0.6735(10) 1.0614(9) 0.061(4) Uani 1 1 d . . . . .
C36 C 0.4565(16) 0.6210(10) 0.9801(10) 0.077(5) Uani 1 1 d . . . . .
H36 H 0.403030 0.559012 0.956085 0.092 Uiso 1 1 calc R U . . .
C37 C 0.5351(16) 0.6598(11) 0.9364(10) 0.075(5) Uani 1 1 d . . . . .
H37 H 0.537998 0.621754 0.884650 0.090 Uiso 1 1 calc R U . . .
N38 N 0.3784(15) 0.6369(12) 1.1101(10) 0.109(6) Uani 1 1 d D . . . .
C39 C 0.3650(17) 0.6939(13) 1.1879(11) 0.107(7) Uani 1 1 d D . . . .
H39A H 0.447886 0.733544 1.225790 0.160 Uiso 1 1 calc R U . . .
H39B H 0.324433 0.653754 1.219017 0.160 Uiso 1 1 calc R U . . .
H39C H 0.313789 0.732364 1.170628 0.160 Uiso 1 1 calc R U . . .
C40 C 0.303(3) 0.5417(17) 1.0803(19) 0.170(13) Uani 1 1 d . . . . .
H40A H 0.304442 0.515205 1.021521 0.254 Uiso 1 1 calc R U . . .
H40B H 0.216450 0.536929 1.079634 0.254 Uiso 1 1 calc R U . . .
H40C H 0.335842 0.507779 1.119336 0.254 Uiso 1 1 calc R U . . .
S41 S 0.6282(4) 0.3672(3) 0.5838(3) 0.0753(12) Uani 1 1 d . . . . .
C42 C 0.7637(11) 0.3819(8) 0.5507(8) 0.042(3) Uani 1 1 d . . . . .
S43 S 0.8613(3) 0.4962(2) 0.5674(2) 0.0463(7) Uani 1 1 d . . . . .
N44 N 0.7972(9) 0.3118(7) 0.5146(7) 0.050(3) Uani 1 1 d . . . . .
C51A C 0.9024(11) 0.3200(8) 0.4765(8) 0.044(3) Uani 0.56(3) 1 d . . P A 1
H51A H 0.958409 0.384691 0.497672 0.052 Uiso 0.56(3) 1 calc R U P A 1
H51B H 0.951339 0.280560 0.496970 0.052 Uiso 0.56(3) 1 calc R U P A 1
C52A C 0.8658(17) 0.2956(13) 0.3901(9) 0.075(10) Uiso 0.56(3) 1 d G . P A 1
C53A C 0.8902(17) 0.2191(15) 0.3426(13) 0.070(8) Uiso 0.56(3) 1 d G . P A 1
H53A H 0.933168 0.184743 0.372390 0.084 Uiso 0.56(3) 1 calc R U P A 1
N54A N 0.8503(17) 0.1941(14) 0.2505(13) 0.085(8) Uiso 0.56(3) 1 d G . P A 1
C55A C 0.7861(18) 0.2455(14) 0.2059(9) 0.061(7) Uiso 0.56(3) 1 d G . P A 1
H55A H 0.759372 0.228686 0.144350 0.073 Uiso 0.56(3) 1 calc R U P A 1
C56A C 0.762(2) 0.3219(12) 0.2534(11) 0.090(10) Uiso 0.56(3) 1 d G . P A 1
H56A H 0.718712 0.356336 0.223631 0.108 Uiso 0.56(3) 1 calc R U P A 1
C57A C 0.802(2) 0.3470(10) 0.3455(11) 0.047(6) Uiso 0.56(3) 1 d G . P A 1
H57A H 0.785280 0.398191 0.377292 0.056 Uiso 0.56(3) 1 calc R U P A 1
C51B C 0.9024(11) 0.3200(8) 0.4765(8) 0.044(3) Uani 0.44(3) 1 d . . P A 2
H51C H 0.942571 0.272484 0.487059 0.052 Uiso 0.44(3) 1 calc R U P A 2
H51D H 0.966024 0.381553 0.503885 0.052 Uiso 0.44(3) 1 calc R U P A 2
C52B C 0.8479(17) 0.3057(14) 0.3710(10) 0.026(6) Uiso 0.44(3) 1 d G . P A 2
C53B C 0.9028(15) 0.2596(17) 0.3148(13) 0.064(10) Uiso 0.44(3) 1 d G . P A 2
H53B H 0.971722 0.240243 0.338204 0.077 Uiso 0.44(3) 1 calc R U P A 2
N54B N 0.8547(18) 0.2424(18) 0.2236(12) 0.063(9) Uiso 0.44(3) 1 d G . P A 2
C55B C 0.752(2) 0.2713(18) 0.1886(11) 0.080(11) Uiso 0.44(3) 1 d G . P A 2
H55B H 0.719475 0.259824 0.127626 0.095 Uiso 0.44(3) 1 calc R U P A 2
C56B C 0.697(2) 0.3174(19) 0.2448(14) 0.114(16) Uiso 0.44(3) 1 d G . P A 2
H56B H 0.627881 0.336750 0.221390 0.136 Uiso 0.44(3) 1 calc R U P A 2
C57B C 0.745(2) 0.3346(15) 0.3360(13) 0.044(7) Uiso 0.44(3) 1 d G . P A 2
H57B H 0.708206 0.365423 0.373562 0.052 Uiso 0.44(3) 1 calc R U P A 2
C70 C 0.9930(19) 0.0689(12) 0.8373(10) 0.093(6) Uani 1 1 d . . . B 2
H70A H 0.998062 0.134223 0.851519 0.139 Uiso 1 1 calc R U . B 2
H70B H 0.928057 0.034080 0.858188 0.139 Uiso 1 1 calc R U . B 2
H70C H 1.073812 0.062755 0.865227 0.139 Uiso 1 1 calc R U . B 2
C61 C 0.7227(12) 0.2118(9) 0.5036(9) 0.056(3) Uani 1 1 d . . . B 2
H61A H 0.640923 0.209792 0.513545 0.067 Uiso 1 1 calc R U . B 2
H61B H 0.706306 0.175423 0.443228 0.067 Uiso 1 1 calc R U . B 2
C62 C 0.7906(12) 0.1683(8) 0.5655(9) 0.049(3) Uani 1 1 d . . . B 2
C63 C 0.8260(13) 0.2053(9) 0.6550(9) 0.059(4) Uani 1 1 d . . . B 2
H63 H 0.809032 0.260354 0.676967 0.070 Uiso 1 1 calc R U . B 2
C64 C 0.8855(13) 0.1651(9) 0.7143(10) 0.060(4) Uani 1 1 d . . . B 2
H64 H 0.913136 0.195553 0.774568 0.072 Uiso 1 1 calc R U . B 2
C65 C 0.9055(12) 0.0762(9) 0.6841(9) 0.052(3) Uani 1 1 d . . . B 2
C66 C 0.8720(14) 0.0399(10) 0.5922(10) 0.068(4) Uani 1 1 d . . . B 2
H66 H 0.885277 -0.016245 0.568537 0.082 Uiso 1 1 calc R U . B 2
C67 C 0.8186(13) 0.0878(9) 0.5356(10) 0.059(4) Uani 1 1 d . . . B 2
H67 H 0.801282 0.063719 0.474881 0.070 Uiso 1 1 calc R U . B 2
N68 N 0.9612(11) 0.0323(8) 0.7421(8) 0.064(3) Uani 1 1 d . . . B 2
C69 C 0.9505(18) -0.0608(11) 0.7115(11) 0.089(5) Uani 1 1 d . . . B 2
H69A H 0.861984 -0.097097 0.684798 0.134 Uiso 1 1 calc R U . B 2
H69B H 0.986299 -0.083230 0.759936 0.134 Uiso 1 1 calc R U . B 2
H69C H 0.995722 -0.067256 0.668211 0.134 Uiso 1 1 calc R U . B 2
S71 S 0.6236(3) 0.5309(2) 0.3966(2) 0.0524(8) Uani 1 1 d . . . C 2
C72 C 0.7125(11) 0.6463(8) 0.4264(8) 0.045(3) Uani 1 1 d . . . C 2
S73 S 0.7759(3) 0.7112(2) 0.5350(2) 0.0560(9) Uani 1 1 d . . . C 2
N74 N 0.7345(9) 0.6913(7) 0.3634(7) 0.055(3) Uani 1 1 d . . . C 2
C81 C 0.6858(13) 0.6426(10) 0.2688(9) 0.062(4) Uani 1 1 d . . . C 2
H81A H 0.648148 0.681781 0.237643 0.074 Uiso 1 1 calc R U . C 2
H81B H 0.618451 0.584539 0.259958 0.074 Uiso 1 1 calc R U . C 2
C82 C 0.7844(12) 0.6197(9) 0.2291(9) 0.053(3) Uani 1 1 d . . . C 2
C83 C 0.8039(15) 0.6468(11) 0.1550(10) 0.071(4) Uani 1 1 d . . . C 2
H83 H 0.753684 0.680052 0.129966 0.085 Uiso 1 1 calc R U . C 2
N84 N 0.8921(14) 0.6274(11) 0.1174(9) 0.088(4) Uani 1 1 d . . . C 2
C85 C 0.9603(16) 0.5786(12) 0.1534(11) 0.075(4) Uani 1 1 d . . . C 2
H85 H 1.019533 0.563567 0.126503 0.090 Uiso 1 1 calc R U . C 2
C86 C 0.9512(17) 0.5478(12) 0.2280(10) 0.080(5) Uani 1 1 d . . . C 2
H86 H 1.003138 0.514755 0.251304 0.096 Uiso 1 1 calc R U . C 2
C87 C 0.8608(14) 0.5691(11) 0.2652(10) 0.068(4) Uani 1 1 d . . . C 2
H87 H 0.850187 0.549748 0.315015 0.082 Uiso 1 1 calc R U . C 2
C91 C 0.8097(12) 0.7912(9) 0.3851(9) 0.054(3) Uani 1 1 d . . . C 2
H91A H 0.874378 0.797535 0.354440 0.065 Uiso 1 1 calc R U . C 2
H91B H 0.852799 0.814240 0.448281 0.065 Uiso 1 1 calc R U . C 2
C92 C 0.7265(12) 0.8498(8) 0.3591(9) 0.051(3) Uani 1 1 d . . . C 2
C93 C 0.6236(12) 0.8526(10) 0.3900(10) 0.061(4) Uani 1 1 d . . . C 2
H93 H 0.604794 0.814736 0.426916 0.073 Uiso 1 1 calc R U . C 2
C94 C 0.5487(14) 0.9052(11) 0.3713(12) 0.077(5) Uani 1 1 d . . . C 2
H94 H 0.478449 0.901553 0.392621 0.093 Uiso 1 1 calc R U . C 2
C95 C 0.5790(13) 0.9681(10) 0.3171(11) 0.071(5) Uani 1 1 d . . . C 2
C96 C 0.6822(13) 0.9669(10) 0.2860(10) 0.067(4) Uani 1 1 d . . . C 2
H96 H 0.702559 1.004651 0.249215 0.081 Uiso 1 1 calc R U . C 2
C97 C 0.7562(12) 0.9107(9) 0.3082(9) 0.051(3) Uani 1 1 d . . . C 2
H97 H 0.827755 0.913984 0.288409 0.061 Uiso 1 1 calc R U . C 2
N98 N 0.5090(13) 1.0279(11) 0.3010(10) 0.092(4) Uani 1 1 d D U . C 2
C99 C 0.522(2) 1.0720(16) 0.2326(14) 0.126(7) Uani 1 1 d D U . C 2
H99A H 0.588339 1.131580 0.256733 0.189 Uiso 1 1 calc R U . C 2
H99B H 0.442583 1.081986 0.206905 0.189 Uiso 1 1 calc R U . C 2
H99C H 0.542752 1.032488 0.187926 0.189 Uiso 1 1 calc R U . C 2
C100 C 0.4074(17) 1.0355(15) 0.3374(17) 0.134(10) Uani 1 1 d D . . C 2
H10A H 0.407879 1.003203 0.382902 0.201 Uiso 1 1 calc R U . C 2
H10B H 0.418760 1.100764 0.362296 0.201 Uiso 1 1 calc R U . C 2
H10C H 0.327336 1.007635 0.291548 0.201 Uiso 1 1 calc R U . C 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'
N N 0.0061 0.0033 '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'
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_3
S13 Bi1 S43 81.73(11) .
S13 Bi1 S73 95.89(12) .
S43 Bi1 S73 88.23(10) .
S13 Bi1 S41 96.89(14) .
S43 Bi1 S41 64.49(9) .
S73 Bi1 S41 147.66(10) .
S13 Bi1 S11 63.26(11) .
S43 Bi1 S11 142.82(11) .
S73 Bi1 S11 83.57(10) .
S41 Bi1 S11 128.63(11) .
S13 Bi1 S71 151.23(10) .
S43 Bi1 S71 78.64(9) .
S73 Bi1 S71 62.84(9) .
S41 Bi1 S71 93.42(11) .
S11 Bi1 S71 127.44(10) .
S13 Bi1 S71 107.94(10) 2_666
S43 Bi1 S71 135.05(9) 2_666
S73 Bi1 S71 132.07(10) 2_666
S41 Bi1 S71 70.73(9) 2_666
S11 Bi1 S71 71.92(9) 2_666
S71 Bi1 S71 100.82(7) 2_666
S13 Bi1 Bi1 154.48(8) 2_666
S43 Bi1 Bi1 116.06(8) 2_666
S41 Bi1 Bi1 76.79(10) 2_666
S11 Bi1 Bi1 101.13(8) 2_666
C12 S11 Bi1 84.2(5) .
N14 C12 S11 125.2(11) .
N14 C12 S13 114.6(13) .
S11 C12 S13 120.0(8) .
C12 S13 Bi1 92.2(6) .
C12 N14 C31 118.9(14) .
C12 N14 C21 123.0(13) .
C31 N14 C21 118.1(12) .
N14 C21 C22 115.0(12) .
N14 C21 H21A 108.5 .
C22 C21 H21A 108.5 .
N14 C21 H21B 108.5 .
C22 C21 H21B 108.5 .
H21A C21 H21B 107.5 .
C23 C22 C27 120.0 .
C23 C22 C21 120.4(11) .
C27 C22 C21 119.6(11) .
C22 C23 N24 120.0 .
C22 C23 H23 120.0 .
N24 C23 H23 120.0 .
C23 N24 C25 120.0 .
C26 C25 N24 120.0 .
C26 C25 H25 120.0 .
N24 C25 H25 120.0 .
C27 C26 C25 120.0 .
C27 C26 H26 120.0 .
C25 C26 H26 120.0 .
C26 C27 C22 120.0 .
C26 C27 H27 120.0 .
C22 C27 H27 120.0 .
N14 C31 C32 110.5(11) .
N14 C31 H31A 109.6 .
C32 C31 H31A 109.6 .
N14 C31 H31B 109.6 .
C32 C31 H31B 109.6 .
H31A C31 H31B 108.1 .
C37 C32 C33 116.3(12) .
C37 C32 C31 125.0(12) .
C33 C32 C31 118.7(13) .
C34 C33 C32 120.1(13) .
C34 C33 H33 120.0 .
C32 C33 H33 120.0 .
C35 C34 C33 122.3(12) .
C35 C34 H34 118.8 .
C33 C34 H34 118.8 .
C34 C35 N38 120.1(12) .
C34 C35 C36 117.0(12) .
N38 C35 C36 123.0(13) .
C37 C36 C35 120.4(13) .
C37 C36 H36 119.8 .
C35 C36 H36 119.8 .
C36 C37 C32 123.7(13) .
C36 C37 H37 118.1 .
C32 C37 H37 118.1 .
C35 N38 C40 119.7(14) .
C35 N38 C39 122.9(15) .
C40 N38 C39 117.3(15) .
N38 C39 H39A 109.5 .
N38 C39 H39B 109.5 .
H39A C39 H39B 109.5 .
N38 C39 H39C 109.5 .
H39A C39 H39C 109.5 .
H39B C39 H39C 109.5 .
N38 C40 H40A 109.5 .
N38 C40 H40B 109.5 .
H40A C40 H40B 109.5 .
N38 C40 H40C 109.5 .
H40A C40 H40C 109.5 .
H40B C40 H40C 109.5 .
C42 S41 Bi1 84.4(4) .
N44 C42 S41 123.1(9) .
N44 C42 S43 118.7(8) .
S41 C42 S43 118.2(7) .
C42 S43 Bi1 90.3(4) .
C42 N44 C51B 125.3(10) .
C42 N44 C51A 125.3(10) .
C42 N44 C61 121.6(9) .
C51B N44 C61 113.0(9) .
C52A C51A N44 113.4(12) .
C52A C51A H51A 108.9 .
N44 C51A H51A 108.9 .
C52A C51A H51B 108.9 .
N44 C51A H51B 108.9 .
H51A C51A H51B 107.7 .
C51A C52A C53A 120.8(14) .
C51A C52A C57A 119.2(14) .
C53A C52A C57A 120.0 .
N54A C53A C52A 120.0 .
N54A C53A H53A 120.0 .
C52A C53A H53A 120.0 .
C53A N54A C55A 120.0 .
N54A C55A C56A 120.0 .
N54A C55A H55A 120.0 .
C56A C55A H55A 120.0 .
C57A C56A C55A 120.0 .
C57A C56A H56A 120.0 .
C55A C56A H56A 120.0 .
C56A C57A C52A 120.0 .
C56A C57A H57A 120.0 .
C52A C57A H57A 120.0 .
N44 C51B C52B 108.9(10) .
N44 C51B H51C 109.9 .
C52B C51B H51C 109.9 .
N44 C51B H51D 109.9 .
C52B C51B H51D 109.9 .
H51C C51B H51D 108.3 .
C53B C52B C57B 120.0 .
C53B C52B C51B 118.5(11) .
C57B C52B C51B 121.5(11) .
C52B C53B N54B 120.0 .
C52B C53B H53B 120.0 .
N54B C53B H53B 120.0 .
C53B N54B C55B 120.0 .
N54B C55B C56B 120.0 .
N54B C55B H55B 120.0 .
C56B C55B H55B 120.0 .
C57B C56B C55B 120.0 .
C57B C56B H56B 120.0 .
C55B C56B H56B 120.0 .
C56B C57B C52B 120.0 .
C56B C57B H57B 120.0 .
C52B C57B H57B 120.0 .
N68 C70 H70A 109.5 .
N68 C70 H70B 109.5 .
H70A C70 H70B 109.5 .
N68 C70 H70C 109.5 .
H70A C70 H70C 109.5 .
H70B C70 H70C 109.5 .
C62 C61 N44 112.3(10) .
C62 C61 H61A 109.1 .
N44 C61 H61A 109.1 .
C62 C61 H61B 109.1 .
N44 C61 H61B 109.1 .
H61A C61 H61B 107.9 .
C63 C62 C67 116.7(13) .
C63 C62 C61 121.7(11) .
C67 C62 C61 121.6(13) .
C62 C63 C64 123.2(12) .
C62 C63 H63 118.4 .
C64 C63 H63 118.4 .
C63 C64 C65 120.6(13) .
C63 C64 H64 119.7 .
C65 C64 H64 119.7 .
N68 C65 C66 122.1(12) .
N68 C65 C64 122.1(13) .
C66 C65 C64 115.7(13) .
C65 C66 C67 120.3(12) .
C65 C66 H66 119.8 .
C67 C66 H66 119.8 .
C62 C67 C66 123.1(13) .
C62 C67 H67 118.4 .
C66 C67 H67 118.4 .
C69 N68 C65 118.8(13) .
C69 N68 C70 116.3(14) .
C65 N68 C70 121.9(12) .
N68 C69 H69A 109.5 .
N68 C69 H69B 109.5 .
H69A C69 H69B 109.5 .
N68 C69 H69C 109.5 .
H69A C69 H69C 109.5 .
H69B C69 H69C 109.5 .
C72 S71 Bi1 82.8(4) .
Bi1 S71 Bi1 79.18(7) 2_666
N74 C72 S71 120.5(9) .
N74 C72 S73 117.5(9) .
S71 C72 S73 122.0(7) .
C72 S73 Bi1 92.3(4) .
C72 N74 C81 122.1(11) .
C72 N74 C91 123.0(11) .
C81 N74 C91 114.9(11) .
N74 C81 C82 114.2(11) .
N74 C81 H81A 108.7 .
C82 C81 H81A 108.7 .
N74 C81 H81B 108.7 .
C82 C81 H81B 108.7 .
H81A C81 H81B 107.6 .
C83 C82 C87 117.4(13) .
C83 C82 C81 121.5(14) .
C87 C82 C81 121.1(13) .
N84 C83 C82 123.1(15) .
N84 C83 H83 118.4 .
C82 C83 H83 118.4 .
C85 N84 C83 117.1(14) .
N84 C85 C86 125.7(15) .
N84 C85 H85 117.2 .
C86 C85 H85 117.2 .
C87 C86 C85 115.9(16) .
C87 C86 H86 122.0 .
C85 C86 H86 122.0 .
C86 C87 C82 120.8(14) .
C86 C87 H87 119.6 .
C82 C87 H87 119.6 .
N74 C91 C92 111.4(10) .
N74 C91 H91A 109.3 .
C92 C91 H91A 109.3 .
N74 C91 H91B 109.3 .
C92 C91 H91B 109.3 .
H91A C91 H91B 108.0 .
C93 C92 C97 115.9(12) .
C93 C92 C91 122.7(11) .
C97 C92 C91 121.2(11) .
C94 C93 C92 125.4(13) .
C94 C93 H93 117.3 .
C92 C93 H93 117.3 .
C93 C94 C95 118.6(13) .
C93 C94 H94 120.7 .
C95 C94 H94 120.7 .
N98 C95 C96 122.7(16) .
N98 C95 C94 120.4(14) .
C96 C95 C94 116.9(14) .
C95 C96 C97 121.5(15) .
C95 C96 H96 119.3 .
C97 C96 H96 119.3 .
C92 C97 C96 121.6(12) .
C92 C97 H97 119.2 .
C96 C97 H97 119.2 .
C99 N98 C95 118.4(16) .
C99 N98 C100 116.6(16) .
C95 N98 C100 124.0(15) .
N98 C99 H99A 109.5 .
N98 C99 H99B 109.5 .
H99A C99 H99B 109.5 .
N98 C99 H99C 109.5 .
H99A C99 H99C 109.5 .
H99B C99 H99C 109.5 .
N98 C100 H10A 109.5 .
N98 C100 H10B 109.5 .
H10A C100 H10B 109.5 .
N98 C100 H10C 109.5 .
H10A C100 H10C 109.5 .
H10B C100 H10C 109.5 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Bi1 S13 2.646(4) .
Bi1 S43 2.674(3) .
Bi1 S73 2.702(3) .
Bi1 S41 2.872(4) .
Bi1 S11 2.975(4) .
Bi1 S71 3.001(4) .
Bi1 S71 3.355(3) 2_666
Bi1 Bi1 4.0597(11) 2_666
S11 C12 1.635(18) .
C12 N14 1.359(18) .
C12 S13 1.783(14) .
N14 C31 1.473(18) .
N14 C21 1.48(2) .
C21 C22 1.520(17) .
C21 H21A 0.9700 .
C21 H21B 0.9700 .
C22 C23 1.3900 .
C22 C27 1.3900 .
C23 N24 1.3900 .
C23 H23 0.9300 .
N24 C25 1.3900 .
C25 C26 1.3900 .
C25 H25 0.9300 .
C26 C27 1.3900 .
C26 H26 0.9300 .
C27 H27 0.9300 .
C31 C32 1.562(18) .
C31 H31A 0.9700 .
C31 H31B 0.9700 .
C32 C37 1.374(19) .
C32 C33 1.396(17) .
C33 C34 1.392(18) .
C33 H33 0.9300 .
C34 C35 1.367(18) .
C34 H34 0.9300 .
C35 N38 1.385(18) .
C35 C36 1.401(18) .
C36 C37 1.351(19) .
C36 H36 0.9300 .
C37 H37 0.9300 .
N38 C40 1.40(2) .
N38 C39 1.441(14) .
C39 H39A 0.9600 .
C39 H39B 0.9600 .
C39 H39C 0.9600 .
C40 H40A 0.9600 .
C40 H40B 0.9600 .
C40 H40C 0.9600 .
S41 C42 1.715(10) .
C42 N44 1.300(14) .
C42 S43 1.739(12) .
N44 C51B 1.451(13) .
N44 C51A 1.451(13) .
N44 C61 1.495(15) .
C51A C52A 1.304(18) .
C51A H51A 0.9700 .
C51A H51B 0.9700 .
C52A C53A 1.3900 .
C52A C57A 1.3900 .
C53A N54A 1.3900 .
C53A H53A 0.9300 .
N54A C55A 1.3900 .
C55A C56A 1.3900 .
C55A H55A 0.9300 .
C56A C57A 1.3900 .
C56A H56A 0.9300 .
C57A H57A 0.9300 .
C51B C52B 1.62(2) .
C51B H51C 0.9700 .
C51B H51D 0.9700 .
C52B C53B 1.3900 .
C52B C57B 1.3900 .
C53B N54B 1.3900 .
C53B H53B 0.9300 .
N54B C55B 1.3900 .
C55B C56B 1.3900 .
C55B H55B 0.9300 .
C56B C57B 1.3900 .
C56B H56B 0.9300 .
C57B H57B 0.9300 .
C70 N68 1.449(18) .
C70 H70A 0.9600 .
C70 H70B 0.9600 .
C70 H70C 0.9600 .
C61 C62 1.482(18) .
C61 H61A 0.9700 .
C61 H61B 0.9700 .
C62 C63 1.362(18) .
C62 C67 1.370(17) .
C63 C64 1.375(19) .
C63 H63 0.9300 .
C64 C65 1.439(17) .
C64 H64 0.9300 .
C65 N68 1.383(17) .
C65 C66 1.398(19) .
C66 C67 1.40(2) .
C66 H66 0.9300 .
C67 H67 0.9300 .
N68 C69 1.372(18) .
C69 H69A 0.9600 .
C69 H69B 0.9600 .
C69 H69C 0.9600 .
S71 C72 1.697(12) .
C72 N74 1.365(16) .
C72 S73 1.714(13) .
N74 C81 1.462(16) .
N74 C91 1.470(16) .
C81 C82 1.491(17) .
C81 H81A 0.9700 .
C81 H81B 0.9700 .
C82 C83 1.384(19) .
C82 C87 1.40(2) .
C83 N84 1.346(18) .
C83 H83 0.9300 .
N84 C85 1.32(2) .
C85 C86 1.39(2) .
C85 H85 0.9300 .
C86 C87 1.375(19) .
C86 H86 0.9300 .
C87 H87 0.9300 .
C91 C92 1.502(18) .
C91 H91A 0.9700 .
C91 H91B 0.9700 .
C92 C93 1.376(17) .
C92 C97 1.385(17) .
C93 C94 1.334(19) .
C93 H93 0.9300 .
C94 C95 1.45(2) .
C94 H94 0.9300 .
C95 N98 1.376(19) .
C95 C96 1.377(19) .
C96 C97 1.384(19) .
C96 H96 0.9300 .
C97 H97 0.9300 .
N98 C99 1.415(16) .
N98 C100 1.426(15) .
C99 H99A 0.9600 .
C99 H99B 0.9600 .
C99 H99C 0.9600 .
C100 H10A 0.9600 .
C100 H10B 0.9600 .
C100 H10C 0.9600 .
