#------------------------------------------------------------------------------
#$Date: 2016-03-26 22:59:10 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180525 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/94/7219404.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_7219404
loop_
_publ_author_name
'Katam, Srinivas'
'Suresh, Paladugu'
'Chatla, Naga Babu'
'Arruri, Sathyanarayana'
'Ganesan, Prabusankar'
_publ_section_title
;
 Heavier chalcogenone complexes of bismuth(III)trihalides: Potential
 catalysts for acylative cleavage of cyclic ethers
;
_journal_name_full               'RSC Adv.'
_journal_paper_doi               10.1039/C4RA17144F
_journal_year                    2015
_chemical_formula_moiety         'C42 H48 Bi2 Br6 N4 S2, 4(C H Cl3)'
_chemical_formula_sum            'C46 H50 Bi2 Br6 Cl12 N4 S2'
_chemical_formula_weight         2045.88
_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'
_audit_creation_date             2014-07-02
_audit_creation_method
;
  Olex2 1.1
  (compiled Nov  1 2011 20:42:30, GUI svn.r3906)
;
_audit_update_record
;
2014-07-03 deposited with the CCDC.
2015-01-22 downloaded from the CCDC.
;
_cell_angle_alpha                111.257(5)
_cell_angle_beta                 103.339(4)
_cell_angle_gamma                97.547(4)
_cell_formula_units_Z            1
_cell_length_a                   9.9610(5)
_cell_length_b                   13.3493(6)
_cell_length_c                   14.3207(7)
_cell_measurement_reflns_used    7733
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      70.6762
_cell_measurement_theta_min      3.4700
_cell_volume                     1677.59(16)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_computing_molecular_graphics
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement
;
olex2.refine (L.J. Bourhis, O.V. Dolomanov, R.J. Gildea, J.A.K. Howard,
H. Puschmann, in preparation, 2011)
;
_computing_structure_solution
;
olex2.solve (L.J. Bourhis, O.V. Dolomanov, R.J. Gildea, J.A.K. Howard,
H. Puschmann, in preparation, 2011)
;
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector_area_resol_mean 16.1293
_diffrn_measured_fraction_theta_full 0.975376
_diffrn_measured_fraction_theta_max 0.975376
_diffrn_measurement_details
;
  1 omega  -25.00    0.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -        0.0000  117.0000  170.0000 25

  2 omega  -52.00   34.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      -33.5000   57.0000 -120.0000 86

  3 omega -103.00  -52.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      -33.5000  -50.0000   90.0000 51

  4 omega -103.00  -58.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      -33.5000 -161.0000  -67.0000 45

  5 omega  -39.00  -14.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      -33.5000  -50.0000   90.0000 25

  6 omega   33.00   70.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       54.0000  -57.0000  -60.0000 37

  7 omega   77.00  121.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       54.0000   38.0000   90.0000 44

  8 omega   46.00   72.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       54.0000   57.0000  -90.0000 26

  9 omega   29.00  123.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       54.0000   77.0000  -60.0000 94

 10 omega   37.00   63.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       54.0000   38.0000   90.0000 26

 11 omega   62.00  106.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       54.0000   38.0000 -150.0000 44

 12 omega   40.00   66.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       54.0000 -125.0000  120.0000 26

 13 omega   17.00  104.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       54.0000 -117.0000 -170.0000 87

 14 omega   70.00  111.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      108.0000 -111.0000   60.0000 41

 15 omega   41.00   92.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -25.0000 -150.0000 51

 16 omega   42.00  169.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   12.0000 -180.0000 127

 17 omega   47.00   88.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      108.0000 -111.0000   30.0000 41

 18 omega   52.00   82.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -38.0000 -120.0000 30

 19 omega   40.00   72.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -63.0000   60.0000 32

 20 omega  151.00  177.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   50.0000 -150.0000 26

 21 omega   87.00  145.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   38.0000   60.0000 58

 22 omega  109.00  135.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  111.0000  -30.0000 26

 23 omega   42.00   88.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -38.0000   60.0000 46

 24 omega   42.00   98.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -50.0000  120.0000 56

 25 omega   40.00   66.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -91.0000  -30.0000 26

 26 omega   38.00   87.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -38.0000 -180.0000 49

 27 omega   53.00  112.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      108.0000 -111.0000  -60.0000 59

 28 omega   39.00  104.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -50.0000  -30.0000 65

 29 omega   57.00  140.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -91.0000  120.0000 83

 30 omega  143.00  176.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   63.0000  120.0000 33

 31 omega   97.00  142.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   50.0000 -150.0000 45
;
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.1270533000
_diffrn_orient_matrix_UB_12      0.0985469000
_diffrn_orient_matrix_UB_13      0.0721164000
_diffrn_orient_matrix_UB_21      -0.0148779000
_diffrn_orient_matrix_UB_22      -0.0226966000
_diffrn_orient_matrix_UB_23      0.0956610000
_diffrn_orient_matrix_UB_31      0.1020042000
_diffrn_orient_matrix_UB_32      -0.0775892000
_diffrn_orient_matrix_UB_33      -0.0173798000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.0684
_diffrn_reflns_av_unetI/netI     0.0585
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            11831
_diffrn_reflns_theta_full        70.812240
_diffrn_reflns_theta_max         70.81
_diffrn_reflns_theta_min         3.47
_diffrn_source                   'SuperNova (Cu) X-ray Source'
_diffrn_source_current           n/a
_diffrn_source_voltage           n/a
_exptl_absorpt_coefficient_mu    19.615
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.20448
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    2.0249
_exptl_crystal_description       block
_exptl_crystal_F_000             961.2081
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.18
_refine_diff_density_max         8.039600
_refine_diff_density_min         -2.475598
_refine_diff_density_rms         0.301406
_refine_ls_d_res_high            0.816266
_refine_ls_d_res_low             12.726333
_refine_ls_goodness_of_fit_ref   1.031303
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    38
_refine_ls_number_parameters     330
_refine_ls_number_reflns         6298
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.031303
_refine_ls_R_factor_all          0.061477
_refine_ls_R_factor_gt           0.060488
_refine_ls_shift/su_max          0.0108
_refine_ls_shift/su_mean         0.0005
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1074P)²+14.5491P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.165699
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              11
_reflns_limit_h_min              -11
_reflns_limit_k_max              14
_reflns_limit_k_min              -16
_reflns_limit_l_max              17
_reflns_limit_l_min              0
_reflns_number_gt                6076
_reflns_number_total             6298
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            c4ra17144f2.cif
_cod_data_source_block           13
_cod_database_code               7219404
#BEGIN Tags that were not found in dictionaries:
_chemical_oxdiff_formula         'C21 H36 N2 S Bi Br3'
_reflns_odcompleteness_completeness 99.93
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
#END Tags that were not found in dictionaries
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -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_refinement_flags_posn
Bi1 Bi 0.49807(3) 0.15776(2) 0.48225(2) 0.02267(14) Uani 1.000000 .
Br2 Br 0.30004(9) -0.07320(8) 0.40170(8) 0.0316(2) Uani 1.000000 .
Br1 Br 0.69414(10) 0.34614(8) 0.54581(8) 0.0343(2) Uani 1.000000 .
Br3 Br 0.57061(10) 0.07423(8) 0.30933(7) 0.0324(2) Uani 1.000000 .
S1 S 0.3002(2) 0.2151(2) 0.35128(16) 0.0279(4) Uani 1.000000 .
Cl2 Cl 0.3526(4) 0.2445(3) 0.1169(3) 0.0737(10) Uani 1.000000 .
Cl5 Cl 0.7857(8) 0.4886(6) 0.1365(5) 0.135(2) Uani 1.000000 .
N1 N 0.0342(8) 0.2416(7) 0.3428(6) 0.0305(16) Uani 1.000000 .
N2 N 0.1612(7) 0.2822(6) 0.5029(6) 0.0254(15) Uani 1.000000 .
C13 C -0.0099(9) 0.2031(8) 0.2307(7) 0.0272(18) Uani 1.000000 .
C18 C 0.0145(10) 0.2794(8) 0.1864(8) 0.033(2) Uani 1.000000 .
C21 C -0.0950(11) 0.0119(9) 0.2209(9) 0.039(2) Uani 1.000000 .
C7 C 0.4936(10) 0.3077(9) 0.7559(7) 0.033(2) Uani 1.000000 .
C19 C 0.0935(14) 0.3960(9) 0.2531(9) 0.052(3) Uani 1.000000 .
C4 C 0.2744(9) 0.2930(7) 0.5908(7) 0.0242(17) Uani 1.000000 .
C5 C 0.2682(10) 0.2064(7) 0.6250(7) 0.0287(18) Uani 1.000000 .
C8 C 0.4932(10) 0.3944(8) 0.7224(7) 0.033(2) Uani 1.000000 .
C1 C 0.1653(9) 0.2468(7) 0.4025(7) 0.0246(16) Uani 1.000000 .
C15 C -0.1246(9) 0.0569(8) 0.0617(7) 0.0314(19) Uani 1.000000 .
C6 C 0.3816(11) 0.2161(8) 0.7077(7) 0.034(2) Uani 1.000000 .
C10 C 0.3851(12) 0.4796(9) 0.6019(9) 0.042(2) Uani 1.000000 .
C17 C -0.0394(11) 0.2419(9) 0.0773(8) 0.040(2) Uani 1.000000 .
C16 C -0.1079(9) 0.1298(8) 0.0135(7) 0.0307(19) Uani 1.000000 .
C11 C 0.1444(12) 0.1086(8) 0.5750(9) 0.042(2) Uani 1.000000 .
C14 C -0.0765(9) 0.0925(8) 0.1703(8) 0.0305(19) Uani 1.000000 .
Cl4 Cl 0.7553(7) 0.6488(6) 0.0522(5) 0.119(2) Uani 1.000000 .
C9 C 0.3832(10) 0.3871(8) 0.6384(7) 0.0291(18) Uani 1.000000 .
C3 C 0.0258(10) 0.2983(10) 0.5062(8) 0.038(2) Uani 1.000000 .
C2 C -0.0528(10) 0.2731(10) 0.4067(8) 0.040(2) Uani 1.000000 .
C12 C 0.6181(13) 0.3125(12) 0.8439(9) 0.057(3) Uani 1.000000 .
C20 C -0.1688(12) 0.0891(11) -0.1048(8) 0.045(3) Uani 1.000000 .
C22 C 0.4874(14) 0.1798(11) 0.0954(10) 0.054(3) Uani 1.000000 .
Cl1 Cl 0.4716(4) 0.1159(3) -0.0398(2) 0.0578(7) Uani 1.000000 .
Cl6 Cl 1.0034(5) 0.6941(4) 0.2249(3) 0.0846(12) Uani 1.000000 .
Cl3 Cl 0.6519(4) 0.2643(5) 0.1652(4) 0.0925(14) Uani 1.000000 .
C23 C 0.833(4) 0.616(2) 0.148(2) 0.20(2) Uani 1.000000 .
H15 H -0.1690(9) -0.0172(8) 0.0202(7) 0.038(2) Uiso 1.000000 R
H17 H -0.0300(11) 0.2917(9) 0.0463(8) 0.048(3) Uiso 1.000000 R
H8 H 0.5673(10) 0.4575(8) 0.7568(7) 0.040(2) Uiso 1.000000 R
H6 H 0.3818(11) 0.1595(8) 0.7310(7) 0.040(2) Uiso 1.000000 R
H21a H -0.007(3) 0.021(5) 0.271(5) 0.058(3) Uiso 1.000000 G
H21b H -0.167(6) 0.026(5) 0.256(6) 0.058(3) Uiso 1.000000 G
H21c H -0.123(8) -0.0624(9) 0.1679(12) 0.058(3) Uiso 1.000000 G
H19a H 0.049(6) 0.428(3) 0.306(5) 0.079(4) Uiso 1.000000 G
H19b H 0.190(3) 0.3980(11) 0.286(6) 0.079(4) Uiso 1.000000 G
H19c H 0.092(9) 0.437(2) 0.2103(16) 0.079(4) Uiso 1.000000 G
H10a H 0.346(8) 0.4494(9) 0.5269(11) 0.063(4) Uiso 1.000000 G
H10b H 0.330(7) 0.528(4) 0.634(5) 0.063(4) Uiso 1.000000 G
H10c H 0.4812(15) 0.521(4) 0.622(6) 0.063(4) Uiso 1.000000 G
H11a H 0.068(3) 0.128(2) 0.602(5) 0.063(4) Uiso 1.000000 G
H11b H 0.115(6) 0.087(5) 0.5004(12) 0.063(4) Uiso 1.000000 G
H11c H 0.171(3) 0.048(2) 0.590(6) 0.063(4) Uiso 1.000000 G
H3 H -0.0043(10) 0.3218(10) 0.5658(8) 0.046(3) Uiso 1.000000 R
H2 H -0.1470(10) 0.2761(10) 0.3849(8) 0.047(3) Uiso 1.000000 R
H12a H 0.662(7) 0.253(5) 0.817(2) 0.086(5) Uiso 1.000000 G
H12b H 0.686(5) 0.382(4) 0.871(6) 0.086(5) Uiso 1.000000 G
H12c H 0.584(2) 0.306(9) 0.899(4) 0.086(5) Uiso 1.000000 G
H20a H -0.165(9) 0.013(2) -0.1379(9) 0.068(4) Uiso 1.000000 G
H20b H -0.266(3) 0.095(7) -0.1220(9) 0.068(4) Uiso 1.000000 G
H20c H -0.114(6) 0.133(5) -0.1293(12) 0.068(4) Uiso 1.000000 G
H22 H 0.4779(14) 0.1205(11) 0.1202(10) 0.065(4) Uiso 1.000000 R
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C 0.01920 0.00962 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
Cl 0.36843 0.69943 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
H 0.00000 0.00000 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
Bi -3.68252 9.31182 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
N 0.03256 0.01839 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
S 0.33537 0.55136 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
Br -0.67402 1.33011 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
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
Br1 Bi1 Br2 173.17(3) .
Br1 Bi1 Br2 90.64(3) 2_656
Br3 Bi1 Br2 85.03(3) .
Br3 Bi1 Br2 93.52(3) 2_656
Br3 Bi1 Br1 90.08(3) .
S1 Bi1 Br2 90.41(5) .
S1 Bi1 Br2 173.24(5) 2_656
S1 Bi1 Br1 93.55(5) .
S1 Bi1 Br3 81.18(5) .
C1 S1 Bi1 110.8(3) .
C1 N1 C13 124.9(7) .
C2 N1 C13 125.2(8) .
C2 N1 C1 109.8(7) .
C1 N2 C4 124.9(7) .
C3 N2 C4 125.3(7) .
C3 N2 C1 109.6(7) .
C18 C13 N1 118.6(8) .
C14 C13 N1 118.8(8) .
C14 C13 C18 122.6(8) .
C19 C18 C13 121.2(9) .
C17 C18 C13 117.6(9) .
C17 C18 C19 121.2(9) .
H21a C21 C14 109.5 .
H21b C21 C14 109.5 .
H21b C21 H21a 109.5 .
H21c C21 C14 109.5 .
H21c C21 H21a 109.5 .
H21c C21 H21b 109.5 .
C6 C7 C8 119.8(8) .
C12 C7 C8 121.0(10) .
C12 C7 C6 119.2(10) .
H19a C19 C18 109.5 .
H19b C19 C18 109.5 .
H19b C19 H19a 109.5 .
H19c C19 C18 109.5 .
H19c C19 H19a 109.5 .
H19c C19 H19b 109.5 .
C5 C4 N2 118.0(8) .
C9 C4 N2 118.9(8) .
C9 C4 C5 123.1(8) .
C6 C5 C4 117.3(8) .
C11 C5 C4 121.5(9) .
C11 C5 C6 121.3(9) .
C9 C8 C7 120.8(9) .
H8 C8 C7 119.6(5) .
H8 C8 C9 119.6(6) .
N1 C1 S1 123.0(6) .
N2 C1 S1 130.7(6) .
N2 C1 N1 106.3(7) .
C14 C15 C16 121.5(9) .
H15 C15 C16 119.2(5) .
H15 C15 C14 119.2(6) .
C5 C6 C7 121.3(9) .
H6 C6 C7 119.3(6) .
H6 C6 C5 119.3(5) .
H10a C10 C9 109.5 .
H10b C10 C9 109.5 .
H10b C10 H10a 109.5 .
H10c C10 C9 109.5 .
H10c C10 H10a 109.5 .
H10c C10 H10b 109.5 .
C16 C17 C18 121.1(9) .
H17 C17 C18 119.5(6) .
H17 C17 C16 119.5(6) .
C17 C16 C15 118.7(9) .
C20 C16 C15 120.0(9) .
C20 C16 C17 121.3(9) .
H11a C11 C5 109.5 .
H11b C11 C5 109.5 .
H11b C11 H11a 109.5 .
H11c C11 C5 109.5 .
H11c C11 H11a 109.5 .
H11c C11 H11b 109.5 .
C21 C14 C13 121.0(9) .
C15 C14 C13 118.4(9) .
C15 C14 C21 120.7(9) .
C8 C9 C4 117.7(9) .
C10 C9 C4 122.0(8) .
C10 C9 C8 120.3(9) .
C2 C3 N2 107.2(8) .
H3 C3 N2 126.4(5) .
H3 C3 C2 126.4(6) .
C3 C2 N1 107.0(8) .
H2 C2 N1 126.5(5) .
H2 C2 C3 126.5(6) .
H12a C12 C7 109.5 .
H12b C12 C7 109.5 .
H12b C12 H12a 109.5 .
H12c C12 C7 109.5 .
H12c C12 H12a 109.5 .
H12c C12 H12b 109.5 .
H20a C20 C16 109.5 .
H20b C20 C16 109.5 .
H20b C20 H20a 109.5 .
H20c C20 C16 109.5 .
H20c C20 H20a 109.5 .
H20c C20 H20b 109.5 .
Cl1 C22 Cl2 112.1(7) .
Cl3 C22 Cl2 113.2(8) .
Cl3 C22 Cl1 110.9(7) .
H22 C22 Cl2 106.7(5) .
H22 C22 Cl1 106.7(5) .
H22 C22 Cl3 106.7(5) .
Cl4 C23 Cl5 118.8(14) .
Cl6 C23 Cl5 118.7(14) .
Cl6 C23 Cl4 117.1(19) .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Bi1 Br2 3.0824(10) .
Bi1 Br2 2.9146(9) 2_656
Bi1 Br1 2.6827(9) .
Bi1 Br3 2.6330(9) .
Bi1 S1 2.778(2) .
S1 C1 1.703(9) .
Cl2 C22 1.716(13) .
Cl5 C23 1.65(2) .
N1 C13 1.433(11) .
N1 C1 1.364(11) .
N1 C2 1.395(12) .
N2 C4 1.431(11) .
N2 C1 1.354(11) .
N2 C3 1.401(11) .
C13 C18 1.405(13) .
C13 C14 1.385(14) .
C18 C19 1.487(14) .
C18 C17 1.397(14) .
C21 C14 1.514(13) .
C21 H21a 0.9600 .
C21 H21b 0.9600 .
C21 H21c 0.9600 .
C7 C8 1.405(15) .
C7 C6 1.374(14) .
C7 C12 1.527(14) .
C19 H19a 0.9600 .
C19 H19b 0.9600 .
C19 H19c 0.9600 .
C4 C5 1.409(12) .
C4 C9 1.378(13) .
C5 C6 1.389(14) .
C5 C11 1.494(13) .
C8 C9 1.391(13) .
C8 H8 0.9300 .
C15 C16 1.397(14) .
C15 C14 1.391(13) .
C15 H15 0.9300 .
C6 H6 0.9300 .
C10 C9 1.505(13) .
C10 H10a 0.9600 .
C10 H10b 0.9600 .
C10 H10c 0.9600 .
C17 C16 1.412(14) .
C17 H17 0.9300 .
C16 C20 1.518(13) .
C11 H11a 0.9600 .
C11 H11b 0.9600 .
C11 H11c 0.9600 .
Cl4 C23 1.64(2) .
C3 C2 1.351(14) .
C3 H3 0.9300 .
C2 H2 0.9300 .
C12 H12a 0.9600 .
C12 H12b 0.9600 .
C12 H12c 0.9600 .
C20 H20a 0.9600 .
C20 H20b 0.9600 .
C20 H20c 0.9600 .
C22 Cl1 1.769(12) .
C22 Cl3 1.702(14) .
C22 H22 0.9800 .
Cl6 C23 1.74(3) .
