#------------------------------------------------------------------------------
#$Date: 2019-11-08 02:28:25 +0200 (Fri, 08 Nov 2019) $
#$Revision: 224767 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/05/88/7058868.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_7058868
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            'C84 H73 Bi2 Br6 Cl N12 S12'
_chemical_formula_weight         2568.13
_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                99.065(7)
_cell_angle_beta                 101.081(7)
_cell_angle_gamma                92.411(6)
_cell_formula_units_Z            1
_cell_length_a                   11.1582(8)
_cell_length_b                   12.5194(10)
_cell_length_c                   16.8066(14)
_cell_measurement_reflns_used    11072
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      25.00
_cell_measurement_theta_min      3.31
_cell_volume                     2268.9(3)
_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      150(2)
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_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  0.0545
_diffrn_reflns_av_unetI/netI     0.1216
_diffrn_reflns_Laue_measured_fraction_full 0.983
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            11072
_diffrn_reflns_point_group_measured_fraction_full 0.983
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_theta_full        24.998
_diffrn_reflns_theta_max         24.998
_diffrn_reflns_theta_min         3.305
_diffrn_standards_decay_%        n/a
_diffrn_standards_interval_count n/a
_diffrn_standards_interval_time  n/a
_exptl_absorpt_coefficient_mu    6.872
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.811
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'ABSPACK, Oxford Diffraction Ltd'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.879
_exptl_crystal_description       block
_exptl_crystal_F_000             1245
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.21
_refine_diff_density_max         2.903
_refine_diff_density_min         -2.409
_refine_diff_density_rms         0.244
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     571
_refine_ls_number_reflns         7853
_refine_ls_number_restraints     560
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.1296
_refine_ls_R_factor_gt           0.0895
_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)+(0.0958P)²+26.7126P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1992
_refine_ls_wR_factor_ref         0.2222
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5689
_reflns_number_total             7853
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c9nj04477a2.cif
_cod_data_source_block           3
_cod_depositor_comments
'Adding full bibliography for 7058863--7058868.cif.'
_cod_database_code               7058868
_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 0.67770(4) 0.65225(5) 0.84635(4) 0.0321(2) Uani 1 1 d . . . . .
S11 S 0.5993(3) 0.8296(3) 0.9400(3) 0.0373(9) Uani 1 1 d . . . . .
C12 C 0.6357(12) 0.7679(12) 1.0251(10) 0.031(2) Uani 1 1 d . . . . .
S13 S 0.6821(4) 0.6367(3) 1.0124(3) 0.0435(11) Uani 1 1 d . . . . .
N14 N 0.6312(11) 0.8182(11) 1.1002(9) 0.040(2) Uani 1 1 d . . . . .
C21 C 0.6594(14) 0.7701(14) 1.1753(11) 0.045(3) Uani 1 1 d . . . . .
H21A H 0.704481 0.824159 1.219937 0.054 Uiso 1 1 calc R U . . .
H21B H 0.711128 0.710721 1.166483 0.054 Uiso 1 1 calc R U . . .
C22 C 0.5460(16) 0.7289(15) 1.1988(12) 0.049(3) Uani 1 1 d . . . . .
C23 C 0.4759(16) 0.6392(16) 1.1579(13) 0.058(4) Uani 1 1 d . . . . .
H23 H 0.499411 0.604035 1.110970 0.069 Uiso 1 1 calc R U . . .
N24 N 0.3757(14) 0.5947(14) 1.1775(11) 0.067(4) Uani 1 1 d . . . . .
C25 C 0.3381(18) 0.6486(17) 1.2390(14) 0.062(4) Uani 1 1 d . . . . .
H25 H 0.262102 0.627118 1.248666 0.074 Uiso 1 1 calc R U . . .
C26 C 0.400(2) 0.731(2) 1.2877(16) 0.088(6) Uani 1 1 d . U . . .
H26 H 0.376394 0.760240 1.335994 0.106 Uiso 1 1 calc R U . . .
C27 C 0.506(2) 0.775(2) 1.2660(15) 0.087(5) Uani 1 1 d . U . . .
H27 H 0.548299 0.836800 1.298696 0.104 Uiso 1 1 calc R U . . .
C31 C 0.5963(14) 0.9296(13) 1.1145(11) 0.042(3) Uani 1 1 d . . . . .
H31A H 0.531787 0.932807 1.145919 0.051 Uiso 1 1 calc R U . . .
H31B H 0.563648 0.950821 1.061924 0.051 Uiso 1 1 calc R U . . .
C32 C 0.7028(14) 1.0100(13) 1.1604(10) 0.037(3) Uani 1 1 d . . . . .
C33 C 0.8224(14) 0.9930(13) 1.1547(11) 0.043(3) Uani 1 1 d . . . . .
H33 H 0.840049 0.930834 1.122158 0.051 Uiso 1 1 calc R U . . .
C34 C 0.9164(16) 1.0687(15) 1.1976(12) 0.051(3) Uani 1 1 d . . . . .
H34 H 0.996848 1.056692 1.193505 0.062 Uiso 1 1 calc R U . . .
C35 C 0.8926(18) 1.1586(18) 1.2446(14) 0.068(5) Uani 1 1 d . . . . .
C36 C 0.772(2) 1.1824(19) 1.2493(15) 0.080(6) Uani 1 1 d . . . . .
H36 H 0.754814 1.247532 1.278242 0.096 Uiso 1 1 calc R U . . .
C37 C 0.6787(17) 1.1016(15) 1.2073(12) 0.058(4) Uani 1 1 d . . . . .
H37 H 0.598248 1.111910 1.212232 0.069 Uiso 1 1 calc R U . . .
Br3 Br 1.0198(3) 1.2627(3) 1.30543(18) 0.1128(11) Uani 1 1 d . . . . .
S41 S 0.6549(4) 0.5676(4) 0.6641(3) 0.0471(11) Uani 1 1 d . . . . .
C42 C 0.6232(14) 0.6958(13) 0.6521(11) 0.044(4) Uani 1 1 d . . . . .
S43 S 0.6142(4) 0.7929(3) 0.7337(3) 0.0418(10) Uani 1 1 d . . . . .
N44 N 0.6064(19) 0.7248(15) 0.5771(13) 0.0838(16) Uani 1 1 d . . . . .
C51A C 0.606(2) 0.6448(19) 0.5000(15) 0.0803(15) Uani 0.5 1 d . . P A 1
H51A H 0.554763 0.667483 0.453124 0.096 Uiso 0.5 1 calc R U P A 1
H51B H 0.574429 0.573588 0.505451 0.096 Uiso 0.5 1 calc R U P A 1
C52A C 0.7481(19) 0.640(2) 0.4862(12) 0.075(7) Uani 0.5 1 d G . P A 1
C53A C 0.799(3) 0.718(2) 0.4493(17) 0.083(6) Uani 0.5 1 d G U P A 1
H53A H 0.762007 0.782256 0.444683 0.099 Uiso 0.5 1 calc R U P A 1
C54A C 0.905(2) 0.699(2) 0.4194(14) 0.091(6) Uani 0.5 1 d G U P A 1
H54A H 0.939485 0.750917 0.394699 0.110 Uiso 0.5 1 calc R U P A 1
C55A C 0.9608(17) 0.603(2) 0.4264(9) 0.086(6) Uani 0.5 1 d G U P A 1
C56A C 0.910(2) 0.525(2) 0.4633(18) 0.095(6) Uani 0.5 1 d G U P A 1
H56A H 0.946856 0.460391 0.467920 0.114 Uiso 0.5 1 calc R U P A 1
C57A C 0.803(2) 0.544(2) 0.4932(17) 0.079(9) Uani 0.5 1 d G . P A 1
H57A H 0.769378 0.491728 0.517905 0.094 Uiso 0.5 1 calc R U P A 1
Br5A Br 1.0986(7) 0.5978(7) 0.3824(5) 0.131(3) Uani 0.5 1 d . . P A 1
C61B C 0.606(2) 0.6448(19) 0.5000(15) 0.0803(15) Uani 0.5 1 d . . P A 2
H61A H 0.611887 0.572601 0.513881 0.096 Uiso 0.5 1 calc R U P A 2
H61B H 0.528986 0.645226 0.461980 0.096 Uiso 0.5 1 calc R U P A 2
C62B C 0.699(3) 0.666(3) 0.4617(19) 0.0853(18) Uani 0.5 1 d G U P A 2
C63B C 0.668(2) 0.672(3) 0.3785(19) 0.088(4) Uani 0.5 1 d G U P A 2
H63B H 0.587534 0.654753 0.350196 0.106 Uiso 0.5 1 calc R U P A 2
N64B N 0.757(3) 0.704(3) 0.3376(14) 0.094(4) Uani 0.5 1 d G U P A 2
H64B H 0.737458 0.707986 0.286167 0.112 Uiso 0.5 1 calc R U P A 2
C65B C 0.877(2) 0.730(3) 0.3800(19) 0.089(4) Uani 0.5 1 d G U P A 2
H65B H 0.936391 0.751472 0.352625 0.107 Uiso 0.5 1 calc R U P A 2
C66B C 0.908(2) 0.724(3) 0.4632(19) 0.091(4) Uani 0.5 1 d G U P A 2
H66B H 0.988551 0.741096 0.491492 0.110 Uiso 0.5 1 calc R U P A 2
C67B C 0.819(3) 0.692(3) 0.5040(15) 0.092(4) Uani 0.5 1 d G U P A 2
H67B H 0.840202 0.687550 0.559712 0.110 Uiso 0.5 1 calc R U P A 2
Br6B Br 0.0525(7) 0.9753(7) 0.5651(6) 0.150(3) Uani 0.5 1 d . . P B 2
C51 C 0.586(2) 0.8362(19) 0.5629(16) 0.0841(16) Uani 1 1 d . . . . .
H51C H 0.603812 0.844206 0.509895 0.101 Uiso 1 1 calc R U . . .
H51D H 0.641939 0.886464 0.604722 0.101 Uiso 1 1 calc R U . . .
C52 C 0.456(2) 0.8659(19) 0.5647(12) 0.070(3) Uani 1 1 d . . . . .
C57 C 0.354(2) 0.791(2) 0.5484(14) 0.084(5) Uani 1 1 d . . . . .
H57 H 0.363651 0.716836 0.536922 0.100 Uiso 1 1 calc R U . . .
C56 C 0.240(3) 0.827(2) 0.5496(17) 0.098(7) Uani 1 1 d . . . . .
H56 H 0.171609 0.778020 0.539291 0.117 Uiso 1 1 calc R U . . .
C55 C 0.226(2) 0.938(2) 0.5661(14) 0.082(5) Uani 1 1 d . . . . .
H55 H 0.147769 0.962422 0.564693 0.098 Uiso 0.5 1 calc R U P B 1
C54 C 0.323(2) 1.0114(19) 0.5841(13) 0.088(5) Uani 0.5 1 d . . P B 2
H54 H 0.314359 1.085415 0.596382 0.105 Uiso 0.5 1 calc R U P B 2
C53 C 0.431(2) 0.973(2) 0.5835(14) 0.084(5) Uani 1 1 d . . . . .
H53B H 0.497509 1.023863 0.597260 0.101 Uiso 0.5 1 calc R U P B 2
H53 H 0.497509 1.023863 0.597260 0.101 Uiso 0.5 1 calc R U P B 1
N64A N 0.323(2) 1.0114(19) 0.5841(13) 0.088(5) Uani 0.5 1 d . . P B 1
S71 S 0.8996(3) 0.5394(3) 0.8696(3) 0.0366(10) Uani 1 1 d . . . . .
S73 S 0.8850(3) 0.7779(3) 0.9047(3) 0.0394(10) Uani 1 1 d . . . . .
C72 C 0.9709(12) 0.6644(12) 0.9036(11) 0.036(3) Uani 1 1 d . . . . .
N74 N 1.0915(9) 0.6827(10) 0.9361(8) 0.035(2) Uani 1 1 d . . . . .
C91 C 1.1505(13) 0.7901(12) 0.9751(11) 0.041(2) Uani 1 1 d . . . . .
H91A H 1.109577 0.844368 0.946810 0.049 Uiso 1 1 calc R U . . .
H91B H 1.234851 0.793019 0.968211 0.049 Uiso 1 1 calc R U . . .
C92 C 1.1490(13) 0.8181(12) 1.0644(11) 0.040(3) Uani 1 1 d . . . . .
C93 C 1.0781(14) 0.7586(14) 1.1055(11) 0.046(3) Uani 1 1 d . . . . .
H93 H 1.029696 0.697412 1.076111 0.055 Uiso 1 1 calc R U . . .
C94 C 1.0782(17) 0.7880(16) 1.1872(12) 0.059(4) Uani 1 1 d . . . . .
H94 H 1.029906 0.747465 1.212643 0.071 Uiso 1 1 calc R U . . .
C95 C 1.148(2) 0.8758(19) 1.2311(14) 0.084(7) Uani 1 1 d . . . . .
C96 C 1.217(3) 0.939(2) 1.1935(15) 0.101(9) Uani 1 1 d . . . . .
H96 H 1.262735 1.001522 1.223609 0.121 Uiso 1 1 calc R U . . .
C97 C 1.2180(19) 0.9097(16) 1.1112(14) 0.068(5) Uani 1 1 d . . . . .
H97 H 1.265572 0.951791 1.086383 0.082 Uiso 1 1 calc R U . . .
Br9B Br 1.1504(4) 0.9171(3) 1.34428(19) 0.1495(17) Uani 1 1 d . . . . .
C81 C 1.1733(12) 0.5924(13) 0.9401(11) 0.042(2) Uani 1 1 d . . . . .
H81A H 1.125059 0.525520 0.938425 0.050 Uiso 1 1 calc R U . . .
H81B H 1.232260 0.606533 0.991785 0.050 Uiso 1 1 calc R U . . .
C82 C 1.2394(13) 0.5796(13) 0.8707(12) 0.044(3) Uani 1 1 d . . . . .
C83 C 1.3608(13) 0.6100(12) 0.8806(12) 0.042(3) Uani 1 1 d . . . . .
H83 H 1.400620 0.640515 0.933686 0.050 Uiso 1 1 calc R U . . .
N84 N 1.4280(12) 0.6014(11) 0.8247(10) 0.049(3) Uani 1 1 d . . . . .
C85 C 1.3709(19) 0.5583(19) 0.7497(15) 0.076(5) Uani 1 1 d . U . . .
H85 H 1.413608 0.553514 0.707061 0.091 Uiso 1 1 calc R U . . .
C86 C 1.248(2) 0.519(2) 0.7325(16) 0.087(5) Uani 1 1 d . U . . .
H86 H 1.209921 0.485334 0.679907 0.104 Uiso 1 1 calc R U . . .
C87 C 1.1837(18) 0.5330(19) 0.7959(14) 0.073(4) Uani 1 1 d . U . . .
H87 H 1.101249 0.509305 0.785773 0.087 Uiso 1 1 calc R U . . .
Cl1B Cl 0.8623(8) 0.4470(8) 0.5774(7) 0.050(3) Uani 0.5 1 d . . P 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'
Bi Bi -4.1077 10.2566 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 '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'
N N 0.0061 0.0033 '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
S73 Bi1 N84 154.5(3) . 1_455
S73 Bi1 S11 77.69(12) . .
N84 Bi1 S11 76.9(3) 1_455 .
S73 Bi1 S43 87.52(12) . .
N84 Bi1 S43 85.7(3) 1_455 .
S11 Bi1 S43 76.64(12) . .
S73 Bi1 S13 85.07(14) . .
N84 Bi1 S13 84.7(4) 1_455 .
S11 Bi1 S13 64.11(11) . .
S43 Bi1 S13 140.74(12) . .
S73 Bi1 S71 64.36(11) . .
N84 Bi1 S71 137.3(3) 1_455 .
S11 Bi1 S71 132.44(12) . .
S43 Bi1 S71 126.20(12) . .
S13 Bi1 S71 84.29(12) . .
S73 Bi1 S41 110.24(13) . .
N84 Bi1 S41 87.7(3) 1_455 .
S11 Bi1 S41 135.82(11) . .
S43 Bi1 S41 60.94(12) . .
S13 Bi1 S41 155.91(13) . .
S71 Bi1 S41 85.92(12) . .
C12 S11 Bi1 89.1(5) . .
N14 C12 S11 122.0(11) . .
N14 C12 S13 119.2(11) . .
S11 C12 S13 118.8(9) . .
C12 S13 Bi1 87.7(5) . .
C12 N14 C31 121.3(13) . .
C12 N14 C21 124.9(13) . .
C31 N14 C21 113.8(14) . .
N14 C21 C22 111.6(13) . .
N14 C21 H21A 109.3 . .
C22 C21 H21A 109.3 . .
N14 C21 H21B 109.3 . .
C22 C21 H21B 109.3 . .
H21A C21 H21B 108.0 . .
C27 C22 C23 112.6(19) . .
C27 C22 C21 123.3(19) . .
C23 C22 C21 124.1(18) . .
N24 C23 C22 127(2) . .
N24 C23 H23 116.3 . .
C22 C23 H23 116.3 . .
C25 N24 C23 115.9(19) . .
C26 C25 N24 123(2) . .
C26 C25 H25 118.3 . .
N24 C25 H25 118.3 . .
C25 C26 C27 119(2) . .
C25 C26 H26 120.7 . .
C27 C26 H26 120.7 . .
C22 C27 C26 121(2) . .
C22 C27 H27 119.3 . .
C26 C27 H27 119.3 . .
N14 C31 C32 112.9(13) . .
N14 C31 H31A 109.0 . .
C32 C31 H31A 109.0 . .
N14 C31 H31B 109.0 . .
C32 C31 H31B 109.0 . .
H31A C31 H31B 107.8 . .
C37 C32 C33 119.1(16) . .
C37 C32 C31 118.7(15) . .
C33 C32 C31 122.1(16) . .
C32 C33 C34 120.1(18) . .
C32 C33 H33 120.0 . .
C34 C33 H33 120.0 . .
C35 C34 C33 120.8(18) . .
C35 C34 H34 119.6 . .
C33 C34 H34 119.6 . .
C34 C35 C36 121.5(19) . .
C34 C35 Br3 121.7(16) . .
C36 C35 Br3 116.8(17) . .
C35 C36 C37 116(2) . .
C35 C36 H36 121.9 . .
C37 C36 H36 121.9 . .
C32 C37 C36 122.1(19) . .
C32 C37 H37 118.9 . .
C36 C37 H37 118.9 . .
C42 S41 Bi1 84.7(7) . .
N44 C42 S41 120.5(15) . .
N44 C42 S43 117.7(13) . .
S41 C42 S43 121.7(11) . .
C42 S43 Bi1 92.5(6) . .
C42 N44 C51 123.4(19) . .
C42 N44 C51A 122.5(18) . .
C51 N44 C51A 114.2(19) . .
C42 N44 C61B 122.5(18) . .
C51 N44 C61B 114.2(19) . .
N44 C51A C52A 108.0(18) . .
N44 C51A H51A 110.1 . .
C52A C51A H51A 110.1 . .
N44 C51A H51B 110.1 . .
C52A C51A H51B 110.1 . .
H51A C51A H51B 108.4 . .
C53A C52A C57A 120.0 . .
C53A C52A C51A 120.7(17) . .
C57A C52A C51A 117.4(18) . .
C54A C53A C52A 120.0 . .
C54A C53A H53A 120.0 . .
C52A C53A H53A 120.0 . .
C53A C54A C55A 120.0 . .
C53A C54A H54A 120.0 . .
C55A C54A H54A 120.0 . .
C54A C55A C56A 120.0 . .
C54A C55A Br5A 111.4(17) . .
C56A C55A Br5A 128.6(17) . .
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 . .
C62B C61B N44 114(2) . .
C62B C61B H61A 108.8 . .
N44 C61B H61A 108.8 . .
C62B C61B H61B 108.8 . .
N44 C61B H61B 108.8 . .
H61A C61B H61B 107.7 . .
C61B C62B C63B 117(2) . .
C61B C62B C67B 123(2) . .
C63B C62B C67B 120.0 . .
N64B C63B C62B 120.0 . .
N64B C63B H63B 120.0 . .
C62B C63B H63B 120.0 . .
C63B N64B C65B 120.0 . .
C63B N64B H64B 120.0 . .
C65B N64B H64B 120.0 . .
C66B C65B N64B 120.0 . .
C66B C65B H65B 120.0 . .
N64B C65B H65B 120.0 . .
C65B C66B C67B 120.0 . .
C65B C66B H66B 120.0 . .
C67B C66B H66B 120.0 . .
C66B C67B C62B 120.0 . .
C66B C67B H67B 120.0 . .
C62B C67B H67B 120.0 . .
C55 Br6B Br6B 114.0(9) . 2_576
N44 C51 C52 113(2) . .
N44 C51 H51C 108.9 . .
C52 C51 H51C 108.9 . .
N44 C51 H51D 108.9 . .
C52 C51 H51D 108.9 . .
H51C C51 H51D 107.8 . .
C53 C52 C57 115(2) . .
C53 C52 C51 121(2) . .
C57 C52 C51 124(2) . .
C56 C57 C52 119(2) . .
C56 C57 H57 120.3 . .
C52 C57 H57 120.3 . .
C57 C56 C55 120(3) . .
C57 C56 H56 120.0 . .
C55 C56 H56 120.0 . .
N64A C55 C56 121(3) . .
C54 C55 C56 121(3) . .
C54 C55 Br6B 124.6(19) . .
C56 C55 Br6B 114(2) . .
N64A C55 H55 119.3 . .
C56 C55 H55 119.3 . .
C53 C54 C55 117(2) . .
C53 C54 H54 121.7 . .
C55 C54 H54 121.7 . .
N64A C53 C52 128(3) . .
C54 C53 C52 128(3) . .
C54 C53 H53B 116.1 . .
C52 C53 H53B 116.1 . .
N64A C53 H53 116.1 . .
C52 C53 H53 116.1 . .
C53 N64A C55 117(2) . .
C72 S71 Bi1 84.9(5) . .
C72 S73 Bi1 91.1(5) . .
N74 C72 S71 123.6(10) . .
N74 C72 S73 116.6(11) . .
S71 C72 S73 119.6(8) . .
C72 N74 C91 123.6(12) . .
C72 N74 C81 121.4(12) . .
C91 N74 C81 114.9(11) . .
N74 C91 C92 114.1(13) . .
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 116.5(18) . .
C97 C92 C91 119.6(16) . .
C93 C92 C91 123.9(14) . .
C94 C93 C92 121.9(16) . .
C94 C93 H93 119.1 . .
C92 C93 H93 119.1 . .
C95 C94 C93 120(2) . .
C95 C94 H94 120.0 . .
C93 C94 H94 120.0 . .
C94 C95 C96 121(2) . .
C94 C95 Br9B 120.5(17) . .
C96 C95 Br9B 118.8(17) . .
C97 C96 C95 120(2) . .
C97 C96 H96 120.2 . .
C95 C96 H96 120.2 . .
C96 C97 C92 121.4(19) . .
C96 C97 H97 119.3 . .
C92 C97 H97 119.3 . .
N74 C81 C82 111.4(13) . .
N74 C81 H81A 109.3 . .
C82 C81 H81A 109.3 . .
N74 C81 H81B 109.3 . .
C82 C81 H81B 109.3 . .
H81A C81 H81B 108.0 . .
C87 C82 C83 116.2(18) . .
C87 C82 C81 121.1(15) . .
C83 C82 C81 122.7(17) . .
N84 C83 C82 127.8(18) . .
N84 C83 H83 116.1 . .
C82 C83 H83 116.1 . .
C83 N84 C85 115.7(16) . .
C83 N84 Bi1 127.9(12) . 1_655
C85 N84 Bi1 116.4(12) . 1_655
N84 C85 C86 122(2) . .
N84 C85 H85 119.1 . .
C86 C85 H85 119.1 . .
C87 C86 C85 118(2) . .
C87 C86 H86 120.9 . .
C85 C86 H86 120.9 . .
C82 C87 C86 120.2(19) . .
C82 C87 H87 119.9 . .
C86 C87 H87 119.9 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Bi1 S73 2.669(4) .
Bi1 N84 2.773(13) 1_455
Bi1 S11 2.787(4) .
Bi1 S43 2.798(4) .
Bi1 S13 2.819(5) .
Bi1 S71 2.894(3) .
Bi1 S41 3.038(5) .
S11 C12 1.720(15) .
C12 N14 1.33(2) .
C12 S13 1.737(14) .
N14 C31 1.459(19) .
N14 C21 1.47(2) .
C21 C22 1.49(2) .
C21 H21A 0.9700 .
C21 H21B 0.9700 .
C22 C27 1.35(3) .
C22 C23 1.35(3) .
C23 N24 1.35(2) .
C23 H23 0.9300 .
N24 C25 1.29(3) .
C25 C26 1.29(3) .
C25 H25 0.9300 .
C26 C27 1.41(3) .
C26 H26 0.9300 .
C27 H27 0.9300 .
C31 C32 1.52(2) .
C31 H31A 0.9700 .
C31 H31B 0.9700 .
C32 C37 1.35(2) .
C32 C33 1.38(2) .
C33 C34 1.39(2) .
C33 H33 0.9300 .
C34 C35 1.34(3) .
C34 H34 0.9300 .
C35 C36 1.40(3) .
C35 Br3 1.90(2) .
C36 C37 1.42(3) .
C36 H36 0.9300 .
C37 H37 0.9300 .
S41 C42 1.692(16) .
C42 N44 1.35(2) .
C42 S43 1.704(19) .
N44 C51 1.47(3) .
N44 C51A 1.51(3) .
N44 C61B 1.51(3) .
C51A C52A 1.64(3) .
C51A H51A 0.9700 .
C51A H51B 0.9700 .
C52A C53A 1.3900 .
C52A C57A 1.3900 .
C53A C54A 1.3900 .
C53A H53A 0.9300 .
C54A C55A 1.3900 .
C54A H54A 0.9300 .
C55A C56A 1.3900 .
C55A Br5A 1.83(2) .
C56A C57A 1.3900 .
C56A H56A 0.9300 .
C57A H57A 0.9300 .
C61B C62B 1.36(3) .
C61B H61A 0.9700 .
C61B H61B 0.9700 .
C62B C63B 1.3900 .
C62B C67B 1.3900 .
C63B N64B 1.3900 .
C63B H63B 0.9300 .
N64B C65B 1.3900 .
N64B H64B 0.8600 .
C65B C66B 1.3900 .
C65B H65B 0.9300 .
C66B C67B 1.3900 .
C66B H66B 0.9300 .
C67B H67B 0.9300 .
Br6B C55 2.00(3) .
Br6B Br6B 2.457(18) 2_576
C51 C52 1.51(3) .
C51 H51C 0.9700 .
C51 H51D 0.9700 .
C52 C53 1.38(3) .
C52 C57 1.40(3) .
C57 C56 1.38(3) .
C57 H57 0.9300 .
C56 C55 1.40(3) .
C56 H56 0.9300 .
C55 N64A 1.34(3) .
C55 C54 1.34(3) .
C55 H55 0.9300 .
C54 C53 1.31(3) .
C54 H54 0.9300 .
C53 N64A 1.31(3) .
C53 H53B 0.9300 .
C53 H53 0.9300 .
S71 C72 1.687(15) .
S73 C72 1.747(14) .
C72 N74 1.346(17) .
N74 C91 1.466(19) .
N74 C81 1.484(17) .
C91 C92 1.49(2) .
C91 H91A 0.9700 .
C91 H91B 0.9700 .
C92 C97 1.39(2) .
C92 C93 1.41(2) .
C93 C94 1.36(3) .
C93 H93 0.9300 .
C94 C95 1.35(3) .
C94 H94 0.9300 .
C95 C96 1.38(3) .
C95 Br9B 1.89(2) .
C96 C97 1.38(3) .
C96 H96 0.9300 .
C97 H97 0.9300 .
C81 C82 1.49(2) .
C81 H81A 0.9700 .
C81 H81B 0.9700 .
C82 C87 1.32(3) .
C82 C83 1.36(2) .
C83 N84 1.30(2) .
C83 H83 0.9300 .
N84 C85 1.32(3) .
C85 C86 1.40(3) .
C85 H85 0.9300 .
C86 C87 1.39(3) .
C86 H86 0.9300 .
C87 H87 0.9300 .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C21 H21B S13 0.97 2.56 3.034(19) 110.0 .
C23 H23 S13 0.93 2.92 3.66(2) 138.3 .
C25 H25 S71 0.93 2.92 3.49(2) 120.4 2_667
C26 H26 Br9B 0.93 3.27 3.87(3) 124.3 1_455
C31 H31B S11 0.97 2.46 3.008(18) 115.7 .
C61B H61A S41 0.97 2.49 3.02(2) 114.6 .
C96 H96 S43 0.93 2.79 3.68(2) 162.3 2_777
C81 H81A S71 0.97 2.58 3.059(15) 110.3 .
C85 H85 S41 0.93 2.92 3.73(2) 145.6 1_655
C86 H86 N64B 0.93 2.40 2.86(15) 110.2 2_766
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
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
Bi1 S11 C12 N14 172.9(12) . .
Bi1 S11 C12 S13 -5.9(8) . .
N14 C12 S13 Bi1 -173.0(11) . .
S11 C12 S13 Bi1 5.9(8) . .
S11 C12 N14 C31 -0.7(19) . .
S13 C12 N14 C31 178.2(11) . .
S11 C12 N14 C21 179.2(11) . .
S13 C12 N14 C21 -2(2) . .
C12 N14 C21 C22 -98.6(18) . .
C31 N14 C21 C22 81.3(17) . .
N14 C21 C22 C27 -111(2) . .
N14 C21 C22 C23 72(2) . .
C27 C22 C23 N24 0(3) . .
C21 C22 C23 N24 176.9(18) . .
C22 C23 N24 C25 5(3) . .
C23 N24 C25 C26 -10(3) . .
N24 C25 C26 C27 10(4) . .
C23 C22 C27 C26 -1(3) . .
C21 C22 C27 C26 -178(2) . .
C25 C26 C27 C22 -4(4) . .
C12 N14 C31 C32 -110.2(16) . .
C21 N14 C31 C32 69.9(17) . .
N14 C31 C32 C37 -152.3(16) . .
N14 C31 C32 C33 29(2) . .
C37 C32 C33 C34 1(2) . .
C31 C32 C33 C34 179.9(15) . .
C32 C33 C34 C35 0(3) . .
C33 C34 C35 C36 -3(3) . .
C33 C34 C35 Br3 179.0(14) . .
C34 C35 C36 C37 5(4) . .
Br3 C35 C36 C37 -176.7(17) . .
C33 C32 C37 C36 2(3) . .
C31 C32 C37 C36 -177.4(19) . .
C35 C36 C37 C32 -5(3) . .
Bi1 S41 C42 N44 176.3(15) . .
Bi1 S41 C42 S43 -2.5(9) . .
N44 C42 S43 Bi1 -176.1(14) . .
S41 C42 S43 Bi1 2.7(10) . .
S41 C42 N44 C51 -176.3(17) . .
S43 C42 N44 C51 2(3) . .
S41 C42 N44 C51A 4(3) . .
S43 C42 N44 C51A -177.0(16) . .
S41 C42 N44 C61B 4(3) . .
S43 C42 N44 C61B -177.0(16) . .
C42 N44 C51A C52A -89(2) . .
C51 N44 C51A C52A 92(2) . .
N44 C51A C52A C53A -82(2) . .
N44 C51A C52A C57A 113.7(18) . .
C57A C52A C53A C54A 0.0 . .
C51A C52A C53A C54A -163.8(15) . .
C52A C53A C54A C55A 0.0 . .
C53A C54A C55A C56A 0.0 . .
C53A C54A C55A Br5A 180.0 . .
C54A C55A C56A C57A 0.0 . .
Br5A C55A C56A C57A 180.0 . .
C55A C56A C57A C52A 0.0 . .
C53A C52A C57A C56A 0.0 . .
C51A C52A C57A C56A 164.3(14) . .
C42 N44 C61B C62B -116(3) . .
C51 N44 C61B C62B 64(3) . .
N44 C61B C62B C63B -128(2) . .
N44 C61B C62B C67B 46(3) . .
C61B C62B C63B N64B 173(3) . .
C67B C62B C63B N64B 0.0 . .
C62B C63B N64B C65B 0.0 . .
C63B N64B C65B C66B 0.0 . .
N64B C65B C66B C67B 0.0 . .
C65B C66B C67B C62B 0.0 . .
C61B C62B C67B C66B -173(3) . .
C63B C62B C67B C66B 0.0 . .
C42 N44 C51 C52 -78(3) . .
C51A N44 C51 C52 102(2) . .
C61B N44 C51 C52 102(2) . .
N44 C51 C52 C53 156(2) . .
N44 C51 C52 C57 -24(3) . .
C53 C52 C57 C56 2(3) . .
C51 C52 C57 C56 -178(2) . .
C52 C57 C56 C55 1(4) . .
C57 C56 C55 N64A -2(4) . .
C57 C56 C55 C54 -2(4) . .
C57 C56 C55 Br6B -180(2) . .
C56 C55 C54 C53 1(4) . .
Br6B C55 C54 C53 178.7(18) . .
C55 C54 C53 C52 1(4) . .
C57 C52 C53 N64A -3(4) . .
C51 C52 C53 N64A 177(2) . .
C57 C52 C53 C54 -3(4) . .
C51 C52 C53 C54 177(2) . .
C52 C53 N64A C55 1(4) . .
C56 C55 N64A C53 1(4) . .
Bi1 S71 C72 N74 174.3(15) . .
Bi1 S71 C72 S73 -0.9(10) . .
Bi1 S73 C72 N74 -174.6(13) . .
Bi1 S73 C72 S71 1.0(10) . .
S71 C72 N74 C91 -172.0(13) . .
S73 C72 N74 C91 3(2) . .
S71 C72 N74 C81 3(2) . .
S73 C72 N74 C81 178.8(12) . .
C72 N74 C91 C92 87.4(18) . .
C81 N74 C91 C92 -88.2(16) . .
N74 C91 C92 C97 170.1(15) . .
N74 C91 C92 C93 -12(2) . .
C97 C92 C93 C94 -1(2) . .
C91 C92 C93 C94 -179.1(16) . .
C92 C93 C94 C95 -1(3) . .
C93 C94 C95 C96 2(4) . .
C93 C94 C95 Br9B -179.7(16) . .
C94 C95 C96 C97 -3(4) . .
Br9B C95 C96 C97 179(2) . .
C95 C96 C97 C92 1(4) . .
C93 C92 C97 C96 1(3) . .
C91 C92 C97 C96 179(2) . .
C72 N74 C81 C82 98.0(17) . .
C91 N74 C81 C82 -86.2(17) . .
N74 C81 C82 C87 -77(2) . .
N74 C81 C82 C83 106.4(17) . .
C87 C82 C83 N84 2(3) . .
C81 C82 C83 N84 179.2(15) . .
C82 C83 N84 C85 0(3) . .
C82 C83 N84 Bi1 -176.2(12) . 1_655
C83 N84 C85 C86 -3(3) . .
Bi1 N84 C85 C86 173.6(18) 1_655 .
N84 C85 C86 C87 4(4) . .
C83 C82 C87 C86 -1(3) . .
C81 C82 C87 C86 -178(2) . .
C85 C86 C87 C82 -1(4) . .
