#------------------------------------------------------------------------------
#$Date: 2019-11-08 02:28:25 +0200 (Fri, 08 Nov 2019) $
#$Revision: 224767 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/05/88/7058863.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_7058863
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            'C60 H72 Bi2 N18 S12'
_chemical_formula_weight         1848.03
_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                103.392(9)
_cell_angle_beta                 103.411(9)
_cell_angle_gamma                109.806(9)
_cell_formula_units_Z            1
_cell_length_a                   12.4912(12)
_cell_length_b                   12.5300(11)
_cell_length_c                   12.6180(15)
_cell_measurement_reflns_used    12032
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      30.00
_cell_measurement_theta_min      3.36
_cell_volume                     1700.4(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, PLATON, WINGX (Ferrugia, 2012)'
_computing_structure_refinement  'SHELXL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.955
_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  0.0555
_diffrn_reflns_av_unetI/netI     0.1365
_diffrn_reflns_Laue_measured_fraction_full 0.979
_diffrn_reflns_Laue_measured_fraction_max 0.955
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            12018
_diffrn_reflns_point_group_measured_fraction_full 0.979
_diffrn_reflns_point_group_measured_fraction_max 0.955
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.000
_diffrn_reflns_theta_min         3.381
_diffrn_standards_decay_%        n/a
_diffrn_standards_interval_count n/a
_diffrn_standards_interval_time  n/a
_exptl_absorpt_coefficient_mu    5.591
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.745
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'ABSPACK, Oxford Diffraction Ltd'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.805
_exptl_crystal_description       block
_exptl_crystal_F_000             916
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.20
_refine_diff_density_max         4.458
_refine_diff_density_min         -3.274
_refine_diff_density_rms         0.258
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.969
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     410
_refine_ls_number_reflns         9482
_refine_ls_number_restraints     20
_refine_ls_restrained_S_all      0.988
_refine_ls_R_factor_all          0.1190
_refine_ls_R_factor_gt           0.0774
_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)+(0.0835P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1719
_refine_ls_wR_factor_ref         0.1920
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6211
_reflns_number_total             9482
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c9nj04477a2.cif
_cod_data_source_block           5
_cod_depositor_comments
'Adding full bibliography for 7058863--7058868.cif.'
_cod_original_cell_volume        1700.4(3)
_cod_database_code               7058863
_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 0.94825(3) 0.95122(3) 0.83410(3) 0.03573(13) Uani 1 1 d . . . . .
S11 S 0.8877(2) 1.1039(2) 0.7228(2) 0.0399(6) Uani 1 1 d . . . . .
S13 S 1.0864(2) 1.0283(2) 0.7038(2) 0.0376(5) Uani 1 1 d . . . . .
C21 C 1.0028(9) 1.1090(8) 0.6696(7) 0.0315(19) Uani 1 1 d . . . . .
N22 N 1.0319(8) 1.1769(8) 0.6048(7) 0.041(2) Uani 1 1 d . . . . .
C23 C 0.9632(9) 1.2393(10) 0.5603(9) 0.041(2) Uani 1 1 d . . . . .
H23A H 0.889602 1.218343 0.579339 0.050 Uiso 1 1 calc R U . . .
H23B H 0.940634 1.213560 0.476597 0.050 Uiso 1 1 calc R U . . .
C24 C 1.0350(9) 1.3729(10) 0.6101(9) 0.042(2) Uani 1 1 d . . . . .
H24A H 0.991741 1.411180 0.569896 0.051 Uiso 1 1 calc R U . . .
H24B H 1.042105 1.400339 0.690959 0.051 Uiso 1 1 calc R U . . .
N25 N 1.1569(7) 1.4112(8) 0.6016(6) 0.0360(18) Uani 1 1 d . . . . .
C26 C 1.2206(9) 1.3342(10) 0.6255(8) 0.039(2) Uani 1 1 d . . . . .
H26A H 1.252983 1.353453 0.708632 0.047 Uiso 1 1 calc R U . . .
H26B H 1.288151 1.352398 0.597085 0.047 Uiso 1 1 calc R U . . .
C27 C 1.1403(9) 1.2020(9) 0.5706(9) 0.040(2) Uani 1 1 d . . . . .
H27A H 1.117200 1.179000 0.487013 0.048 Uiso 1 1 calc R U . . .
H27B H 1.183137 1.155726 0.595864 0.048 Uiso 1 1 calc R U . . .
C31 C 1.2283(9) 1.5345(10) 0.6376(8) 0.038(2) Uani 1 1 d . . . . .
C32 C 1.1803(9) 1.6196(10) 0.6577(9) 0.043(2) Uani 1 1 d . . . . .
H32 H 1.098741 1.595760 0.649004 0.051 Uiso 1 1 calc R U . . .
C33 C 1.2548(11) 1.7380(11) 0.6903(11) 0.059(3) Uani 1 1 d . . . . .
H33 H 1.222596 1.794953 0.701423 0.071 Uiso 1 1 calc R U . . .
C34 C 1.3743(12) 1.7757(13) 0.7069(11) 0.067(4) Uani 1 1 d . . . . .
H34 H 1.426053 1.856925 0.731170 0.080 Uiso 1 1 calc R U . . .
C35 C 1.4150(11) 1.6834(11) 0.6850(10) 0.052(3) Uani 1 1 d . . . . .
H35 H 1.496455 1.705959 0.693873 0.062 Uiso 1 1 calc R U . . .
N36 N 1.3455(8) 1.5667(9) 0.6527(8) 0.049(2) Uani 1 1 d . . . . .
S41 S 0.7463(2) 0.7748(2) 0.6699(2) 0.0387(6) Uani 1 1 d . . . . .
S43 S 0.9679(2) 0.7340(2) 0.7425(2) 0.0375(5) Uani 1 1 d . . . . .
C42 C 0.8142(9) 0.6759(10) 0.6838(8) 0.037(2) Uani 1 1 d . . . . .
N44 N 0.7453(7) 0.5588(8) 0.6515(6) 0.0361(18) Uani 1 1 d . . . . .
C45 C 0.7973(9) 0.4704(9) 0.6639(8) 0.039(2) Uani 1 1 d . . . . .
H45A H 0.884683 0.509321 0.686586 0.047 Uiso 1 1 calc R U . . .
H45B H 0.766757 0.405497 0.590590 0.047 Uiso 1 1 calc R U . . .
C46 C 0.7627(10) 0.4210(13) 0.7542(12) 0.061(3) Uani 1 1 d . . . . .
H46A H 0.791626 0.358838 0.758570 0.074 Uiso 1 1 calc R U . . .
H46B H 0.802154 0.484931 0.828958 0.074 Uiso 1 1 calc R U . . .
N47 N 0.6338(9) 0.3708(11) 0.7307(12) 0.076(4) Uani 1 1 d . . . . .
C48 C 0.5822(10) 0.4550(12) 0.7142(12) 0.066(4) Uani 1 1 d . . . . .
H48A H 0.611844 0.521009 0.786594 0.079 Uiso 1 1 calc R U . . .
H48B H 0.494904 0.415015 0.692117 0.079 Uiso 1 1 calc R U . . .
C49 C 0.6144(8) 0.5053(10) 0.6203(9) 0.043(2) Uani 1 1 d . . . . .
H49A H 0.578384 0.440939 0.545897 0.052 Uiso 1 1 calc R U . . .
H49B H 0.583281 0.565612 0.614213 0.052 Uiso 1 1 calc R U . . .
C51 C 0.5642(11) 0.2487(12) 0.6827(12) 0.062(3) Uani 1 1 d . U . . .
N56 N 0.4454(9) 0.2108(12) 0.6196(11) 0.069(3) Uani 1 1 d . . . . .
C55 C 0.3794(12) 0.0945(16) 0.5807(14) 0.082(5) Uani 1 1 d . . . . .
H55 H 0.298125 0.070128 0.539482 0.098 Uiso 1 1 calc R U . . .
C54 C 0.4138(13) 0.0027(15) 0.5924(13) 0.078(4) Uani 1 1 d . . . . .
H54 H 0.360152 -0.078251 0.563201 0.094 Uiso 1 1 calc R U . . .
C53 C 0.5388(12) 0.0440(15) 0.6531(14) 0.084(5) Uani 1 1 d . . . . .
H53 H 0.570965 -0.011339 0.663601 0.101 Uiso 1 1 calc R U . . .
C52 C 0.6106(12) 0.1611(14) 0.6952(15) 0.083(5) Uani 1 1 d . . . . .
H52 H 0.692716 0.186476 0.733515 0.100 Uiso 1 1 calc R U . . .
C72 C 0.7633(9) 0.8784(9) 0.9892(9) 0.040(2) Uani 1 1 d . . . . .
S71 S 0.8046(3) 1.0199(2) 0.9792(3) 0.0511(7) Uani 1 1 d . . . . .
S73 S 0.8552(2) 0.8050(2) 0.9773(2) 0.0364(5) Uani 1 1 d . . . . .
N74 N 0.6613(10) 0.8274(9) 1.0094(13) 0.086(4) Uani 1 1 d D . . . .
C75A C 0.5758(17) 0.8800(19) 1.001(2) 0.045(5) Uiso 0.5 1 d D . P A 1
H75A H 0.553507 0.883648 0.923210 0.054 Uiso 0.5 1 calc R U P A 1
H75B H 0.617457 0.962506 1.053791 0.054 Uiso 0.5 1 calc R U P A 1
C76A C 0.466(2) 0.825(2) 1.023(2) 0.062(6) Uiso 0.5 1 d D . P A 1
H76A H 0.399683 0.782086 0.949595 0.075 Uiso 0.5 1 calc R U P A 1
H76B H 0.449101 0.888186 1.067319 0.075 Uiso 0.5 1 calc R U P A 1
N77A N 0.4727(13) 0.7365(14) 1.0902(14) 0.040(4) Uiso 0.5 1 d D . P A 1
C78A C 0.5571(17) 0.6807(18) 1.0909(18) 0.042(5) Uiso 0.5 1 d D . P A 1
H78A H 0.583106 0.673757 1.166650 0.050 Uiso 0.5 1 calc R U P A 1
H78B H 0.514407 0.599597 1.034954 0.050 Uiso 0.5 1 calc R U P A 1
C79A C 0.658(2) 0.739(2) 1.067(2) 0.070(7) Uiso 0.5 1 d D . P A 1
H79A H 0.674039 0.677488 1.019142 0.084 Uiso 0.5 1 calc R U P A 1
H79B H 0.724908 0.778823 1.139166 0.084 Uiso 0.5 1 calc R U P A 1
C75B C 0.616(2) 0.9082(19) 1.070(2) 0.058(6) Uiso 0.5 1 d D . P A 2
H75C H 0.682855 0.972178 1.134847 0.070 Uiso 0.5 1 calc R U P A 2
H75D H 0.585437 0.945210 1.017363 0.070 Uiso 0.5 1 calc R U P A 2
C76B C 0.5245(19) 0.8545(16) 1.1110(17) 0.047(5) Uiso 0.5 1 d D . P A 2
H76C H 0.475359 0.899825 1.116344 0.057 Uiso 0.5 1 calc R U P A 2
H76D H 0.559374 0.852865 1.187406 0.057 Uiso 0.5 1 calc R U P A 2
N77B N 0.4476(15) 0.7270(15) 1.0267(18) 0.059(5) Uiso 0.5 1 d D . P A 2
C78B C 0.5024(18) 0.6474(19) 1.001(2) 0.051(5) Uiso 0.5 1 d D . P A 2
H78C H 0.517867 0.618286 1.064933 0.062 Uiso 0.5 1 calc R U P A 2
H78D H 0.444912 0.578406 0.933350 0.062 Uiso 0.5 1 calc R U P A 2
C79B C 0.6094(16) 0.6935(13) 0.9789(16) 0.035(4) Uiso 0.5 1 d D . P A 2
H79C H 0.595012 0.656770 0.897413 0.043 Uiso 0.5 1 calc R U P A 2
H79D H 0.668213 0.671552 1.022890 0.043 Uiso 0.5 1 calc R U P A 2
C84 C 0.0987(16) 0.5088(16) 0.9227(10) 0.076(4) Uani 1 1 d . . . . .
H84 H 0.017203 0.456440 0.894314 0.091 Uiso 1 1 calc R U . . .
C85 C 0.1863(16) 0.4653(15) 0.9307(11) 0.071(4) Uani 1 1 d . . . . .
H85 H 0.162239 0.382307 0.903949 0.085 Uiso 1 1 calc R U . . .
N86 N 0.3042(13) 0.5366(11) 0.9751(12) 0.076(4) Uani 1 1 d . . . . .
C81 C 0.3367(13) 0.6561(11) 1.0124(14) 0.090(6) Uani 1 1 d D . . . .
C82 C 0.2498(18) 0.7052(15) 1.0005(15) 0.083(5) Uani 1 1 d . . . . .
H82 H 0.273931 0.788225 1.022681 0.099 Uiso 1 1 calc R U . . .
C83 C 0.1342(19) 0.6316(17) 0.9576(12) 0.087(6) Uani 1 1 d . . . . .
H83 H 0.076212 0.662887 0.950918 0.104 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'
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'
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_1
_geom_angle_site_symmetry_3
S41 Bi1 S13 101.54(8) . .
S41 Bi1 S43 65.05(7) . .
S13 Bi1 S43 82.67(7) . .
S41 Bi1 S11 84.91(8) . .
S13 Bi1 S11 64.75(7) . .
S43 Bi1 S11 130.19(7) . .
S41 Bi1 S73 80.41(7) . .
S13 Bi1 S73 156.40(7) . .
S43 Bi1 S73 76.85(7) . .
S11 Bi1 S73 138.47(7) . .
S41 Bi1 S71 91.53(8) . .
S13 Bi1 S71 143.67(7) . .
S43 Bi1 S71 133.15(7) . .
S11 Bi1 S71 83.14(7) . .
S73 Bi1 S71 58.85(7) . .
S41 Bi1 S73 165.53(7) . 2_777
S13 Bi1 S73 81.33(7) . 2_777
S43 Bi1 S73 129.38(7) . 2_777
S11 Bi1 S73 83.56(7) . 2_777
S73 Bi1 S73 102.72(6) . 2_777
S71 Bi1 S73 78.47(7) . 2_777
S41 Bi1 S71 138.79(7) . 2_777
S13 Bi1 S71 87.27(7) . 2_777
S43 Bi1 S71 76.54(7) . 2_777
S11 Bi1 S71 133.73(7) . 2_777
S73 Bi1 S71 76.74(7) . 2_777
S71 Bi1 S71 104.94(7) . 2_777
S73 Bi1 S71 55.04(6) 2_777 2_777
S41 Bi1 Bi1 131.41(5) . 2_777
S13 Bi1 Bi1 126.46(6) . 2_777
S43 Bi1 Bi1 109.92(5) . 2_777
S11 Bi1 Bi1 119.63(6) . 2_777
S73 Bi1 Bi1 52.92(5) . 2_777
S71 Bi1 Bi1 55.35(7) . 2_777
S73 Bi1 Bi1 49.80(4) 2_777 2_777
S71 Bi1 Bi1 49.59(5) 2_777 2_777
C21 S11 Bi1 86.8(3) . .
C21 S13 Bi1 88.7(3) . .
N22 C21 S11 121.1(7) . .
N22 C21 S13 119.2(7) . .
S11 C21 S13 119.7(5) . .
C21 N22 C23 125.0(8) . .
C21 N22 C27 124.8(8) . .
C23 N22 C27 110.1(7) . .
N22 C23 C24 111.1(8) . .
N22 C23 H23A 109.4 . .
C24 C23 H23A 109.4 . .
N22 C23 H23B 109.4 . .
C24 C23 H23B 109.4 . .
H23A C23 H23B 108.0 . .
N25 C24 C23 113.1(9) . .
N25 C24 H24A 109.0 . .
C23 C24 H24A 109.0 . .
N25 C24 H24B 109.0 . .
C23 C24 H24B 109.0 . .
H24A C24 H24B 107.8 . .
C31 N25 C24 117.8(8) . .
C31 N25 C26 116.5(8) . .
C24 N25 C26 115.5(8) . .
N25 C26 C27 113.0(8) . .
N25 C26 H26A 109.0 . .
C27 C26 H26A 109.0 . .
N25 C26 H26B 109.0 . .
C27 C26 H26B 109.0 . .
H26A C26 H26B 107.8 . .
N22 C27 C26 108.8(8) . .
N22 C27 H27A 109.9 . .
C26 C27 H27A 109.9 . .
N22 C27 H27B 109.9 . .
C26 C27 H27B 109.9 . .
H27A C27 H27B 108.3 . .
N36 C31 N25 116.3(9) . .
N36 C31 C32 121.7(10) . .
N25 C31 C32 122.0(9) . .
C33 C32 C31 118.7(10) . .
C33 C32 H32 120.7 . .
C31 C32 H32 120.7 . .
C34 C33 C32 122.1(12) . .
C34 C33 H33 119.0 . .
C32 C33 H33 119.0 . .
C33 C34 C35 115.3(13) . .
C33 C34 H34 122.3 . .
C35 C34 H34 122.3 . .
N36 C35 C34 124.7(11) . .
N36 C35 H35 117.7 . .
C34 C35 H35 117.7 . .
C35 N36 C31 117.5(10) . .
C42 S41 Bi1 87.8(3) . .
C42 S43 Bi1 84.3(4) . .
N44 C42 S43 122.2(8) . .
N44 C42 S41 119.4(7) . .
S43 C42 S41 118.4(6) . .
C42 N44 C49 125.2(8) . .
C42 N44 C45 122.0(8) . .
C49 N44 C45 111.9(8) . .
N44 C45 C46 108.9(8) . .
N44 C45 H45A 109.9 . .
C46 C45 H45A 109.9 . .
N44 C45 H45B 109.9 . .
C46 C45 H45B 109.9 . .
H45A C45 H45B 108.3 . .
N47 C46 C45 112.8(10) . .
N47 C46 H46A 109.0 . .
C45 C46 H46A 109.0 . .
N47 C46 H46B 109.0 . .
C45 C46 H46B 109.0 . .
H46A C46 H46B 107.8 . .
C51 N47 C48 120.6(10) . .
C51 N47 C46 121.7(12) . .
C48 N47 C46 112.5(10) . .
N47 C48 C49 111.4(11) . .
N47 C48 H48A 109.4 . .
C49 C48 H48A 109.4 . .
N47 C48 H48B 109.4 . .
C49 C48 H48B 109.4 . .
H48A C48 H48B 108.0 . .
N44 C49 C48 108.6(8) . .
N44 C49 H49A 110.0 . .
C48 C49 H49A 110.0 . .
N44 C49 H49B 110.0 . .
C48 C49 H49B 110.0 . .
H49A C49 H49B 108.3 . .
N56 C51 N47 117.8(11) . .
N56 C51 C52 119.1(13) . .
N47 C51 C52 123.1(11) . .
C55 N56 C51 116.6(12) . .
N56 C55 C54 128.9(13) . .
N56 C55 H55 115.6 . .
C54 C55 H55 115.6 . .
C55 C54 C53 113.4(15) . .
C55 C54 H54 123.3 . .
C53 C54 H54 123.3 . .
C52 C53 C54 120.5(14) . .
C52 C53 H53 119.7 . .
C54 C53 H53 119.7 . .
C53 C52 C51 121.3(13) . .
C53 C52 H52 119.3 . .
C51 C52 H52 119.3 . .
N74 C72 S73 120.2(7) . .
N74 C72 S71 119.8(8) . .
S73 C72 S71 120.0(6) . .
C72 S71 Bi1 86.7(4) . .
C72 S71 Bi1 78.4(3) . 2_777
Bi1 S71 Bi1 75.06(6) . 2_777
C72 S73 Bi1 87.4(3) . .
C72 S73 Bi1 82.4(4) . 2_777
Bi1 S73 Bi1 77.28(6) . 2_777
C72 N74 C75A 119.7(10) . .
C72 N74 C79A 116.0(12) . .
C75A N74 C79A 122.5(14) . .
C72 N74 C75B 117.4(11) . .
C72 N74 C79B 116.9(10) . .
C75B N74 C79B 125.4(12) . .
N74 C75A C76A 119.8(16) . .
N74 C75A H75A 107.4 . .
C76A C75A H75A 107.4 . .
N74 C75A H75B 107.4 . .
C76A C75A H75B 107.4 . .
H75A C75A H75B 106.9 . .
C75A C76A N77A 112.4(17) . .
C75A C76A H76A 109.1 . .
N77A C76A H76A 109.1 . .
C75A C76A H76B 109.1 . .
N77A C76A H76B 109.1 . .
H76A C76A H76B 107.9 . .
C78A N77A C76A 122.8(16) . .
C78A N77A C81 117.5(14) . .
C76A N77A C81 86.0(12) . .
C79A C78A N77A 116.1(17) . .
C79A C78A H78A 108.3 . .
N77A C78A H78A 108.3 . .
C79A C78A H78B 108.3 . .
N77A C78A H78B 108.3 . .
H78A C78A H78B 107.4 . .
C78A C79A N74 120.9(19) . .
C78A C79A H79A 107.1 . .
N74 C79A H79A 107.1 . .
C78A C79A H79B 107.1 . .
N74 C79A H79B 107.1 . .
H79A C79A H79B 106.8 . .
C76B C75B N74 115.8(17) . .
C76B C75B H75C 108.3 . .
N74 C75B H75C 108.3 . .
C76B C75B H75D 108.3 . .
N74 C75B H75D 108.3 . .
H75C C75B H75D 107.4 . .
C75B C76B N77B 107.7(16) . .
C75B C76B H76C 110.2 . .
N77B C76B H76C 110.2 . .
C75B C76B H76D 110.2 . .
N77B C76B H76D 110.2 . .
H76C C76B H76D 108.5 . .
C81 N77B C78B 104.1(14) . .
C81 N77B C76B 128.4(16) . .
C78B N77B C76B 119.7(18) . .
C79B C78B N77B 116.6(17) . .
C79B C78B H78C 108.1 . .
N77B C78B H78C 108.1 . .
C79B C78B H78D 108.1 . .
N77B C78B H78D 108.1 . .
H78C C78B H78D 107.3 . .
C78B C79B N74 113.3(15) . .
C78B C79B H79C 108.9 . .
N74 C79B H79C 108.9 . .
C78B C79B H79D 108.9 . .
N74 C79B H79D 108.9 . .
H79C C79B H79D 107.7 . .
C85 C84 C83 118.5(17) . .
C85 C84 H84 120.8 . .
C83 C84 H84 120.8 . .
N86 C85 C84 123.0(15) . .
N86 C85 H85 118.5 . .
C84 C85 H85 118.5 . .
C85 N86 C81 117.4(12) . .
N77B C81 N86 118.0(13) . .
N77B C81 C82 117.2(14) . .
N86 C81 C82 121.6(15) . .
N86 C81 N77A 116.2(13) . .
C82 C81 N77A 121.3(14) . .
C83 C82 C81 119.0(14) . .
C83 C82 H82 120.5 . .
C81 C82 H82 120.5 . .
C82 C83 C84 120.4(15) . .
C82 C83 H83 119.8 . .
C84 C83 H83 119.8 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Bi1 S41 2.687(3) .
Bi1 S13 2.746(2) .
Bi1 S43 2.816(3) .
Bi1 S11 2.817(2) .
Bi1 S73 3.006(2) .
Bi1 S71 3.025(3) .
Bi1 S73 3.140(3) 2_777
Bi1 S71 3.269(3) 2_777
Bi1 Bi1 3.8393(9) 2_777
S11 C21 1.711(9) .
S13 C21 1.734(10) .
C21 N22 1.332(11) .
N22 C23 1.447(12) .
N22 C27 1.471(12) .
C23 C24 1.495(15) .
C23 H23A 0.9700 .
C23 H23B 0.9700 .
C24 N25 1.472(12) .
C24 H24A 0.9700 .
C24 H24B 0.9700 .
N25 C31 1.393(13) .
N25 C26 1.483(12) .
C26 C27 1.500(15) .
C26 H26A 0.9700 .
C26 H26B 0.9700 .
C27 H27A 0.9700 .
C27 H27B 0.9700 .
C31 N36 1.334(12) .
C31 C32 1.393(14) .
C32 C33 1.357(16) .
C32 H32 0.9300 .
C33 C34 1.351(17) .
C33 H33 0.9300 .
C34 C35 1.411(18) .
C34 H34 0.9300 .
C35 N36 1.326(15) .
C35 H35 0.9300 .
S41 C42 1.741(10) .
S43 C42 1.706(10) .
C42 N44 1.328(13) .
N44 C49 1.453(12) .
N44 C45 1.482(12) .
C45 C46 1.498(14) .
C45 H45A 0.9700 .
C45 H45B 0.9700 .
C46 N47 1.442(14) .
C46 H46A 0.9700 .
C46 H46B 0.9700 .
N47 C51 1.374(17) .
N47 C48 1.440(16) .
C48 C49 1.536(16) .
C48 H48A 0.9700 .
C48 H48B 0.9700 .
C49 H49A 0.9700 .
C49 H49B 0.9700 .
C51 N56 1.364(15) .
C51 C52 1.426(18) .
N56 C55 1.309(19) .
C55 C54 1.38(2) .
C55 H55 0.9300 .
C54 C53 1.417(18) .
C54 H54 0.9300 .
C53 C52 1.329(19) .
C53 H53 0.9300 .
C52 H52 0.9300 .
C72 N74 1.332(13) .
C72 S73 1.708(11) .
C72 S71 1.715(10) .
N74 C75A 1.429(16) .
N74 C79A 1.449(17) .
N74 C75B 1.473(16) .
N74 C79B 1.494(15) .
C75A C76A 1.433(17) .
C75A H75A 0.9700 .
C75A H75B 0.9700 .
C76A N77A 1.563(17) .
C76A H76A 0.9700 .
C76A H76B 0.9700 .
N77A C78A 1.448(16) .
N77A C81 1.573(16) .
C78A C79A 1.367(17) .
C78A H78A 0.9700 .
C78A H78B 0.9700 .
C79A H79A 0.9700 .
C79A H79B 0.9700 .
C75B C76B 1.389(17) .
C75B H75C 0.9700 .
C75B H75D 0.9700 .
C76B N77B 1.519(17) .
C76B H76C 0.9700 .
C76B H76D 0.9700 .
N77B C81 1.310(15) .
N77B C78B 1.410(17) .
C78B C79B 1.384(16) .
C78B H78C 0.9700 .
C78B H78D 0.9700 .
C79B H79C 0.9700 .
C79B H79D 0.9700 .
C84 C85 1.37(2) .
C84 C83 1.38(2) .
C84 H84 0.9300 .
C85 N86 1.33(2) .
C85 H85 0.9300 .
N86 C81 1.342(17) .
C81 C82 1.414(19) .
C82 C83 1.32(2) .
C82 H82 0.9300 .
C83 H83 0.9300 .
