#------------------------------------------------------------------------------
#$Date: 2019-11-08 02:28:25 +0200 (Fri, 08 Nov 2019) $
#$Revision: 224767 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/05/88/7058865.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_7058865
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 H72 Bi2 Cl6 N12 S12'
_chemical_formula_weight         2264.91
_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                106.152(9)
_cell_angle_beta                 96.158(12)
_cell_angle_gamma                110.401(14)
_cell_formula_units_Z            1
_cell_length_a                   12.882(2)
_cell_length_b                   13.7698(14)
_cell_length_c                   14.5332(16)
_cell_measurement_reflns_used    13154
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.50
_cell_measurement_theta_min      3.20
_cell_volume                     2260.3(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-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 0.980
_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  0.0672
_diffrn_reflns_av_unetI/netI     0.1566
_diffrn_reflns_Laue_measured_fraction_full 0.980
_diffrn_reflns_Laue_measured_fraction_max 0.969
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            13154
_diffrn_reflns_point_group_measured_fraction_full 0.980
_diffrn_reflns_point_group_measured_fraction_max 0.969
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.499
_diffrn_reflns_theta_min         3.196
_diffrn_standards_decay_%        n/a
_diffrn_standards_interval_count n/a
_diffrn_standards_interval_time  n/a
_exptl_absorpt_coefficient_mu    4.393
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.856
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'ABSPACK, Oxford Diffraction Ltd'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.664
_exptl_crystal_description       block
_exptl_crystal_F_000             1120
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.16
_refine_diff_density_max         4.357
_refine_diff_density_min         -3.957
_refine_diff_density_rms         0.242
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.994
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     523
_refine_ls_number_reflns         10061
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.994
_refine_ls_R_factor_all          0.1348
_refine_ls_R_factor_gt           0.0905
_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)+(0.0994P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1846
_refine_ls_wR_factor_ref         0.2058
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6810
_reflns_number_total             10061
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c9nj04477a2.cif
_cod_data_source_block           2
_cod_depositor_comments
'Adding full bibliography for 7058863--7058868.cif.'
_cod_original_cell_volume        2260.4(6)
_cod_database_code               7058865
_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
Bi1 Bi 0.59374(4) 0.42243(3) 0.48944(3) 0.02795(15) Uani 1 1 d . .
S11 S 0.4764(3) 0.2116(2) 0.4938(2) 0.0352(7) Uani 1 1 d . .
C12 C 0.5899(10) 0.2384(9) 0.5837(9) 0.033(3) Uani 1 1 d . .
S13 S 0.7108(2) 0.3594(2) 0.6072(2) 0.0323(7) Uani 1 1 d . .
N14 N 0.5881(8) 0.1716(7) 0.6331(7) 0.030(2) Uani 1 1 d . .
C21 C 0.4865(10) 0.0731(8) 0.6193(9) 0.031(3) Uani 1 1 d . .
H21A H 0.508090 0.011369 0.614626 0.037 Uiso 1 1 calc R U
H21B H 0.434347 0.055513 0.558048 0.037 Uiso 1 1 calc R U
C22 C 0.4268(11) 0.0892(11) 0.7032(10) 0.042(3) Uani 1 1 d . .
C23 C 0.3771(13) 0.0053(12) 0.7369(11) 0.051(4) Uani 1 1 d . .
H23 H 0.380247 -0.062961 0.709871 0.061 Uiso 1 1 calc R U
C24 C 0.3220(14) 0.0238(14) 0.8117(12) 0.063(4) Uani 1 1 d . .
H24 H 0.288131 -0.032608 0.835763 0.076 Uiso 1 1 calc R U
C25 C 0.3162(15) 0.1223(16) 0.8508(15) 0.074(5) Uani 1 1 d . .
H25 H 0.277848 0.131279 0.901117 0.089 Uiso 1 1 calc R U
N26 N 0.3622(14) 0.2061(13) 0.8211(11) 0.083(5) Uani 1 1 d . .
C27 C 0.4172(14) 0.1895(12) 0.7468(13) 0.065(5) Uani 1 1 d . .
H27 H 0.449886 0.247307 0.723953 0.078 Uiso 1 1 calc R U
C31 C 0.6884(10) 0.1853(10) 0.7032(9) 0.034(3) Uani 1 1 d . .
H31A H 0.665538 0.167680 0.760026 0.041 Uiso 1 1 calc R U
H31B H 0.743068 0.261114 0.725648 0.041 Uiso 1 1 calc R U
C32 C 0.7427(10) 0.1091(10) 0.6527(9) 0.035(3) Uani 1 1 d . .
C33 C 0.7501(11) 0.0272(10) 0.6904(9) 0.039(3) Uani 1 1 d . .
H33 H 0.727112 0.023086 0.748201 0.046 Uiso 1 1 calc R U
C34 C 0.7920(12) -0.0473(11) 0.6402(11) 0.050(4) Uani 1 1 d . .
H34 H 0.797436 -0.101341 0.664711 0.060 Uiso 1 1 calc R U
C35 C 0.8250(11) -0.0416(11) 0.5561(10) 0.049(4) Uani 1 1 d . .
C36 C 0.8204(12) 0.0387(12) 0.5183(11) 0.051(4) Uani 1 1 d . .
H36 H 0.845113 0.042619 0.461097 0.061 Uiso 1 1 calc R U
C37 C 0.7781(10) 0.1135(10) 0.5671(10) 0.040(3) Uani 1 1 d . .
H37 H 0.773538 0.167244 0.541767 0.048 Uiso 1 1 calc R U
S41 S 0.6678(3) 0.3220(2) 0.3383(3) 0.0374(8) Uani 1 1 d . .
C42 C 0.7923(10) 0.4395(10) 0.3736(9) 0.034(3) Uani 1 1 d . .
S43 S 0.8168(3) 0.5452(2) 0.4804(2) 0.0356(7) Uani 1 1 d . .
N44 N 0.8714(8) 0.4458(8) 0.3189(7) 0.034(2) Uani 1 1 d . .
C51 C 0.8500(11) 0.3586(11) 0.2259(9) 0.039(3) Uani 1 1 d . .
H51A H 0.875571 0.391762 0.177323 0.047 Uiso 1 1 calc R U
H51B H 0.768703 0.315647 0.202995 0.047 Uiso 1 1 calc R U
C52 C 0.9086(10) 0.2823(10) 0.2334(9) 0.037(3) Uani 1 1 d . .
C53 C 0.9136(13) 0.2460(13) 0.3128(12) 0.057(4) Uani 1 1 d . .
H53 H 0.883982 0.271450 0.365617 0.069 Uiso 1 1 calc R U
C54 C 0.9632(15) 0.1712(15) 0.3128(14) 0.074(5) Uani 1 1 d . .
H54 H 0.969006 0.146792 0.365912 0.089 Uiso 1 1 calc R U
C55 C 1.0035(13) 0.1346(12) 0.2323(14) 0.063(5) Uani 1 1 d . .
H55 H 1.032605 0.081258 0.230784 0.076 Uiso 1 1 calc R U
N56 N 1.0035(11) 0.1698(11) 0.1575(10) 0.061(4) Uani 1 1 d . .
C57 C 0.9585(12) 0.2452(11) 0.1609(11) 0.049(4) Uani 1 1 d . .
H57 H 0.961711 0.274049 0.110072 0.059 Uiso 1 1 calc R U
C61 C 0.9781(10) 0.5397(10) 0.3429(10) 0.039(3) Uani 1 1 d . .
H61A H 1.038321 0.513838 0.332158 0.046 Uiso 1 1 calc R U
H61B H 0.994913 0.582717 0.412078 0.046 Uiso 1 1 calc R U
C62 C 0.9767(10) 0.6131(10) 0.2820(9) 0.037(3) Uani 1 1 d . .
C63 C 0.9118(12) 0.6760(11) 0.2978(11) 0.046(4) Uani 1 1 d . .
H63 H 0.871187 0.674298 0.346930 0.056 Uiso 1 1 calc R U
C64 C 0.9072(12) 0.7402(11) 0.2421(11) 0.048(4) Uani 1 1 d . .
H64 H 0.866446 0.784544 0.255199 0.058 Uiso 1 1 calc R U
C65 C 0.9636(12) 0.7389(12) 0.1660(11) 0.050(4) Uani 1 1 d . .
C66 C 1.0256(11) 0.6758(12) 0.1484(10) 0.048(4) Uani 1 1 d . .
H66 H 1.063451 0.675706 0.097362 0.057 Uiso 1 1 calc R U
C67 C 1.0328(12) 0.6122(11) 0.2055(11) 0.050(4) Uani 1 1 d . .
H67 H 1.074847 0.569059 0.192749 0.060 Uiso 1 1 calc R U
S73 S 0.5380(3) 0.5390(2) 0.3449(2) 0.0347(7) Uani 1 1 d . .
C72 C 0.4213(10) 0.4158(9) 0.2904(9) 0.034(3) Uani 1 1 d . .
S71 S 0.3522(3) 0.3484(2) 0.3646(2) 0.0372(7) Uani 1 1 d . .
N74 N 0.3823(9) 0.3737(8) 0.1939(8) 0.040(3) Uani 1 1 d . .
C81 C 0.4382(11) 0.4258(11) 0.1252(9) 0.039(3) Uani 1 1 d . .
H81A H 0.451711 0.371296 0.074916 0.047 Uiso 1 1 calc R U
H81B H 0.511371 0.484224 0.161302 0.047 Uiso 1 1 calc R U
C82 C 0.3676(12) 0.4729(10) 0.0765(10) 0.045(3) Uani 1 1 d . .
C83 C 0.3437(11) 0.4537(10) -0.0220(9) 0.039(3) Uani 1 1 d . .
H83 H 0.369448 0.407171 -0.063907 0.047 Uiso 1 1 calc R U
C84 C 0.2819(12) 0.5025(10) -0.0595(10) 0.043(3) Uani 1 1 d . .
H84 H 0.267300 0.491202 -0.126568 0.052 Uiso 1 1 calc R U
C85 C 0.2419(12) 0.5681(11) 0.0024(10) 0.049(4) Uani 1 1 d . .
H85 H 0.199110 0.600211 -0.023952 0.059 Uiso 1 1 calc R U
N86 N 0.2618(12) 0.5881(10) 0.0999(9) 0.059(4) Uani 1 1 d . .
C87 C 0.3241(13) 0.5417(12) 0.1350(9) 0.053(4) Uani 1 1 d . .
H87 H 0.339700 0.555763 0.202472 0.063 Uiso 1 1 calc R U
C91 C 0.2806(11) 0.2739(10) 0.1470(10) 0.041(3) Uani 1 1 d . .
H91A H 0.243842 0.278251 0.087319 0.049 Uiso 1 1 calc R U
H91B H 0.228459 0.269517 0.190555 0.049 Uiso 1 1 calc R U
C92 C 0.3026(11) 0.1696(10) 0.1212(8) 0.035(3) Uani 1 1 d . .
C93 C 0.4106(12) 0.1705(11) 0.1359(10) 0.045(3) Uani 1 1 d . .
H93 H 0.473093 0.237324 0.164184 0.054 Uiso 1 1 calc R U
C94 C 0.4273(12) 0.0724(11) 0.1089(11) 0.049(4) Uani 1 1 d . .
H94 H 0.500165 0.073271 0.119515 0.059 Uiso 1 1 calc R U
C95 C 0.3340(14) -0.0257(11) 0.0661(10) 0.051(4) Uani 1 1 d . .
C96 C 0.2229(12) -0.0292(11) 0.0497(10) 0.049(4) Uani 1 1 d . .
H96 H 0.160356 -0.095903 0.021166 0.059 Uiso 1 1 calc R U
C97 C 0.2095(12) 0.0695(11) 0.0771(10) 0.046(3) Uani 1 1 d . .
H97 H 0.136869 0.068956 0.065944 0.056 Uiso 1 1 calc R U
Cl98 Cl 0.3509(4) -0.1497(3) 0.0320(3) 0.0663(12) Uani 1 1 d . .
Cl38 Cl 0.8657(4) -0.1412(4) 0.4886(4) 0.0954(18) Uani 1 1 d . .
Cl68 Cl 0.9529(4) 0.8168(3) 0.0913(3) 0.0662(11) Uani 1 1 d . .
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'
Cl Cl 0.1484 0.1585 '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
S13 Bi1 S41 88.37(10) . .
S13 Bi1 S11 65.59(9) . .
S41 Bi1 S11 85.76(10) . .
S13 Bi1 S43 80.22(10) . .
S41 Bi1 S43 65.32(9) . .
S11 Bi1 S43 135.81(8) . .
S13 Bi1 S71 96.80(9) . 2_666
S41 Bi1 S71 140.37(9) . 2_666
S11 Bi1 S71 132.02(9) . 2_666
S43 Bi1 S71 76.86(8) . 2_666
S13 Bi1 S71 140.82(9) . .
S41 Bi1 S71 94.14(9) . .
S11 Bi1 S71 75.61(9) . .
S43 Bi1 S71 135.72(9) . .
S71 Bi1 S71 105.47(8) 2_666 .
S13 Bi1 S73 86.18(9) . 2_666
S41 Bi1 S73 161.85(9) . 2_666
S11 Bi1 S73 76.22(9) . 2_666
S43 Bi1 S73 130.38(9) . 2_666
S71 Bi1 S73 57.63(8) 2_666 2_666
S71 Bi1 S73 79.44(9) . 2_666
S13 Bi1 S73 160.93(9) . .
S41 Bi1 S73 82.91(9) . .
S11 Bi1 S73 130.16(9) . .
S43 Bi1 S73 80.73(9) . .
S71 Bi1 S73 79.65(8) 2_666 .
S71 Bi1 S73 57.15(8) . .
S73 Bi1 S73 107.00(7) 2_666 .
S13 Bi1 Bi1 137.79(7) . 2_666
S41 Bi1 Bi1 133.84(7) . 2_666
S11 Bi1 Bi1 110.10(6) . 2_666
S43 Bi1 Bi1 114.04(6) . 2_666
S71 Bi1 Bi1 53.11(6) 2_666 2_666
S71 Bi1 Bi1 52.36(6) . 2_666
S73 Bi1 Bi1 53.70(6) 2_666 2_666
S73 Bi1 Bi1 53.30(6) . 2_666
C12 S11 Bi1 86.7(4) . .
N14 C12 S11 122.0(9) . .
N14 C12 S13 120.7(9) . .
S11 C12 S13 117.3(7) . .
C12 S13 Bi1 89.6(4) . .
C12 N14 C21 122.2(10) . .
C12 N14 C31 123.6(10) . .
C21 N14 C31 114.2(9) . .
N14 C21 C22 111.8(9) . .
N14 C21 H21A 109.3 . .
C22 C21 H21A 109.3 . .
N14 C21 H21B 109.3 . .
C22 C21 H21B 109.3 . .
H21A C21 H21B 107.9 . .
C23 C22 C27 117.5(13) . .
C23 C22 C21 120.9(11) . .
C27 C22 C21 121.6(13) . .
C22 C23 C24 118.5(14) . .
C22 C23 H23 120.8 . .
C24 C23 H23 120.8 . .
C25 C24 C23 121.2(17) . .
C25 C24 H24 119.4 . .
C23 C24 H24 119.4 . .
N26 C25 C24 123.1(17) . .
N26 C25 H25 118.5 . .
C24 C25 H25 118.5 . .
C25 N26 C27 116.7(14) . .
N26 C27 C22 123.1(15) . .
N26 C27 H27 118.4 . .
C22 C27 H27 118.4 . .
N14 C31 C32 109.3(9) . .
N14 C31 H31A 109.8 . .
C32 C31 H31A 109.8 . .
N14 C31 H31B 109.8 . .
C32 C31 H31B 109.8 . .
H31A C31 H31B 108.3 . .
C37 C32 C33 119.0(11) . .
C37 C32 C31 121.5(11) . .
C33 C32 C31 119.4(12) . .
C34 C33 C32 119.3(13) . .
C34 C33 H33 120.4 . .
C32 C33 H33 120.4 . .
C35 C34 C33 120.4(12) . .
C35 C34 H34 119.8 . .
C33 C34 H34 119.8 . .
C34 C35 C36 121.6(11) . .
C34 C35 Cl38 120.2(11) . .
C36 C35 Cl38 118.1(12) . .
C35 C36 C37 118.8(13) . .
C35 C36 H36 120.6 . .
C37 C36 H36 120.6 . .
C32 C37 C36 120.9(13) . .
C32 C37 H37 119.5 . .
C36 C37 H37 119.5 . .
C42 S41 Bi1 88.9(4) . .
N44 C42 S43 120.3(9) . .
N44 C42 S41 120.0(9) . .
S43 C42 S41 119.7(7) . .
C42 S43 Bi1 85.6(4) . .
C42 N44 C61 124.0(10) . .
C42 N44 C51 120.9(11) . .
C61 N44 C51 115.0(10) . .
N44 C51 C52 113.4(10) . .
N44 C51 H51A 108.9 . .
C52 C51 H51A 108.9 . .
N44 C51 H51B 108.9 . .
C52 C51 H51B 108.9 . .
H51A C51 H51B 107.7 . .
C57 C52 C53 116.8(12) . .
C57 C52 C51 121.0(12) . .
C53 C52 C51 122.1(11) . .
C52 C53 C54 119.4(14) . .
C52 C53 H53 120.3 . .
C54 C53 H53 120.3 . .
C55 C54 C53 118.1(16) . .
C55 C54 H54 121.0 . .
C53 C54 H54 121.0 . .
N56 C55 C54 124.1(13) . .
N56 C55 H55 118.0 . .
C54 C55 H55 118.0 . .
C55 N56 C57 116.6(13) . .
N56 C57 C52 124.8(14) . .
N56 C57 H57 117.6 . .
C52 C57 H57 117.6 . .
N44 C61 C62 112.7(11) . .
N44 C61 H61A 109.0 . .
C62 C61 H61A 109.0 . .
N44 C61 H61B 109.1 . .
C62 C61 H61B 109.0 . .
H61A C61 H61B 107.8 . .
C67 C62 C63 119.2(13) . .
C67 C62 C61 120.7(11) . .
C63 C62 C61 119.9(11) . .
C64 C63 C62 120.8(13) . .
C64 C63 H63 119.6 . .
C62 C63 H63 119.6 . .
C63 C64 C65 119.6(13) . .
C63 C64 H64 120.2 . .
C65 C64 H64 120.2 . .
C66 C65 C64 120.2(14) . .
C66 C65 Cl68 120.1(12) . .
C64 C65 Cl68 119.7(11) . .
C65 C66 C67 120.7(13) . .
C65 C66 H66 119.6 . .
C67 C66 H66 119.6 . .
C66 C67 C62 119.5(13) . .
C66 C67 H67 120.3 . .
C62 C67 H67 120.3 . .
C72 S73 Bi1 84.5(4) . 2_666
C72 S73 Bi1 83.7(4) . .
Bi1 S73 Bi1 73.01(7) 2_666 .
N74 C72 S73 121.4(10) . .
N74 C72 S71 119.6(10) . .
S73 C72 S71 118.9(7) . .
C72 S71 Bi1 86.4(4) . 2_666
C72 S71 Bi1 85.1(4) . .
Bi1 S71 Bi1 74.53(8) 2_666 .
C72 N74 C91 122.3(12) . .
C72 N74 C81 122.8(11) . .
C91 N74 C81 114.9(11) . .
N74 C81 C82 112.5(10) . .
N74 C81 H81A 109.1 . .
C82 C81 H81A 109.1 . .
N74 C81 H81B 109.1 . .
C82 C81 H81B 109.1 . .
H81A C81 H81B 107.8 . .
C83 C82 C87 116.9(12) . .
C83 C82 C81 124.1(11) . .
C87 C82 C81 119.0(12) . .
C82 C83 C84 120.2(11) . .
C82 C83 H83 119.9 . .
C84 C83 H83 119.9 . .
C85 C84 C83 119.3(12) . .
C85 C84 H84 120.3 . .
C83 C84 H84 120.3 . .
N86 C85 C84 122.6(12) . .
N86 C85 H85 118.7 . .
C84 C85 H85 118.7 . .
C87 N86 C85 117.0(11) . .
N86 C87 C82 123.9(12) . .
N86 C87 H87 118.0 . .
C82 C87 H87 118.0 . .
N74 C91 C92 114.0(10) . .
N74 C91 H91A 108.8 . .
C92 C91 H91A 108.8 . .
N74 C91 H91B 108.8 . .
C92 C91 H91B 108.8 . .
H91A C91 H91B 107.6 . .
C93 C92 C97 119.3(12) . .
C93 C92 C91 122.7(12) . .
C97 C92 C91 118.0(11) . .
C92 C93 C94 120.8(13) . .
C92 C93 H93 119.6 . .
C94 C93 H93 119.6 . .
C95 C94 C93 118.9(13) . .
C95 C94 H94 120.6 . .
C93 C94 H94 120.6 . .
C94 C95 C96 121.6(12) . .
C94 C95 Cl98 120.3(11) . .
C96 C95 Cl98 118.1(12) . .
C97 C96 C95 118.0(13) . .
C97 C96 H96 121.0 . .
C95 C96 H96 121.0 . .
C96 C97 C92 121.4(13) . .
C96 C97 H97 119.3 . .
C92 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 S13 2.672(3) .
Bi1 S41 2.707(3) .
Bi1 S11 2.790(3) .
Bi1 S43 2.819(3) .
Bi1 S71 3.061(3) 2_666
Bi1 S71 3.092(3) .
Bi1 S73 3.124(3) 2_666
Bi1 S73 3.140(3) .
Bi1 Bi1 3.7258(9) 2_666
S11 C12 1.711(12) .
C12 N14 1.311(15) .
C12 S13 1.755(13) .
N14 C21 1.466(14) .
N14 C31 1.478(14) .
C21 C22 1.515(16) .
C21 H21A 0.9700 .
C21 H21B 0.9700 .
C22 C23 1.360(19) .
C22 C27 1.405(16) .
C23 C24 1.373(19) .
C23 H23 0.9300 .
C24 C25 1.35(2) .
C24 H24 0.9300 .
C25 N26 1.31(2) .
C25 H25 0.9300 .
N26 C27 1.364(18) .
C27 H27 0.9300 .
C31 C32 1.523(14) .
C31 H31A 0.9700 .
C31 H31B 0.9700 .
C32 C37 1.379(17) .
C32 C33 1.410(17) .
C33 C34 1.389(16) .
C33 H33 0.9300 .
C34 C35 1.35(2) .
C34 H34 0.9300 .
C35 C36 1.38(2) .
C35 Cl38 1.727(12) .
C36 C37 1.389(16) .
C36 H36 0.9300 .
C37 H37 0.9300 .
S41 C42 1.734(13) .
C42 N44 1.352(14) .
C42 S43 1.717(12) .
N44 C61 1.445(15) .
N44 C51 1.460(14) .
C51 C52 1.512(15) .
C51 H51A 0.9700 .
C51 H51B 0.9700 .
C52 C57 1.363(17) .
C52 C53 1.382(19) .
C53 C54 1.389(19) .
C53 H53 0.9300 .
C54 C55 1.37(2) .
C54 H54 0.9300 .
C55 N56 1.31(2) .
C55 H55 0.9300 .
N56 C57 1.346(16) .
C57 H57 0.9300 .
C61 C62 1.521(18) .
C61 H61A 0.9700 .
C61 H61B 0.9700 .
C62 C67 1.390(18) .
C62 C63 1.391(16) .
C63 C64 1.366(19) .
C63 H63 0.9300 .
C64 C65 1.386(19) .
C64 H64 0.9300 .
C65 C66 1.364(18) .
C65 Cl68 1.752(15) .
C66 C67 1.38(2) .
C66 H66 0.9300 .
C67 H67 0.9300 .
S73 C72 1.727(13) .
C72 N74 1.322(16) .
C72 S71 1.734(13) .
N74 C91 1.450(16) .
N74 C81 1.491(16) .
C81 C82 1.508(17) .
C81 H81A 0.9700 .
C81 H81B 0.9700 .
C82 C83 1.362(18) .
C82 C87 1.400(16) .
C83 C84 1.366(17) .
C83 H83 0.9300 .
C84 C85 1.365(16) .
C84 H84 0.9300 .
C85 N86 1.343(17) .
C85 H85 0.9300 .
N86 C87 1.328(16) .
C87 H87 0.9300 .
C91 C92 1.512(15) .
C91 H91A 0.9700 .
C91 H91B 0.9700 .
C92 C93 1.381(17) .
C92 C97 1.393(18) .
C93 C94 1.397(17) .
C93 H93 0.9300 .
C94 C95 1.38(2) .
C94 H94 0.9300 .
C95 C96 1.41(2) .
C95 Cl98 1.738(13) .
C96 C97 1.383(18) .
C96 H96 0.9300 .
C97 H97 0.9300 .
