#------------------------------------------------------------------------------
#$Date: 2016-02-18 14:25:00 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176728 $
#$URL: svn://www.crystallography.net/cod/cif/8/10/26/8102650.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_8102650
loop_
_publ_author_name
'De-Zhong Niu'
'Lin Yao'
'De-Liang Ma'
'Hao Ding'
'Rui Sun'
_publ_section_title
;
 Crystal structure of
 5-bromo-1-hydroxy-2(1H)pyridinethionedibismuth(III) ---
 dimethylformamid (1:1), Bi2(C5H3BrNOS)6 · C3H7NO
;
_journal_issue                   2
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              277
_journal_volume                  225
_journal_year                    2010
_chemical_formula_sum            'C33 H25 Bi2 Br6 N7 O7 S6'
_chemical_formula_weight         1721.38
_chemical_name_systematic
; 
Bi₂(5-Br-PT)₆?DMF 
[Br-HPT = bromine substituted 1-hydroxy-2(1H)-pyridinethione]
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                94.4340(10)
_cell_angle_beta                 114.215(2)
_cell_angle_gamma                107.841(2)
_cell_formula_units_Z            2
_cell_length_a                   13.4841(11)
_cell_length_b                   13.6309(12)
_cell_length_c                   15.2493(14)
_cell_measurement_temperature    298(2)
_cell_volume                     2365.8(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_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  0.0392
_diffrn_reflns_av_sigmaI/netI    0.0955
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            12467
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         1.51
_exptl_absorpt_coefficient_mu    12.812
_exptl_absorpt_correction_T_max  0.2671
_exptl_absorpt_correction_T_min  0.1566
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    2.416
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       square
_exptl_crystal_F_000             1600
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.14
_refine_diff_density_max         1.536
_refine_diff_density_min         -2.538
_refine_diff_density_rms         0.265
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.947
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     550
_refine_ls_number_reflns         8200
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.947
_refine_ls_R_factor_all          0.1128
_refine_ls_R_factor_gt           0.0664
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1153P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1724
_refine_ls_wR_factor_ref         0.1942
_reflns_number_gt                4785
_reflns_number_total             8200
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            1267-2897.cff
_cod_data_source_block           091213g
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1555 2011-01-17 13:19:09Z saulius 
;
_cod_original_sg_symbol_H-M      'p-1 (2)'
_cod_database_code               8102650
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Bi1 Bi 0.33274(5) 0.23553(5) 0.51898(5) 0.0469(2) Uani 1 1 d . . .
Bi2 Bi 0.31269(5) 0.55371(5) 0.46171(5) 0.0439(2) Uani 1 1 d . . .
Br1 Br 0.4621(3) 0.3898(3) 0.1285(3) 0.1377(12) Uani 1 1 d . . .
Br2 Br 0.2725(3) 0.3630(3) 0.8894(2) 0.1365(12) Uani 1 1 d . . .
Br3 Br 0.5168(3) 0.0334(3) 0.1830(3) 0.1356(12) Uani 1 1 d . . .
Br4 Br 0.3018(4) 0.0485(3) 0.9574(3) 0.1556(15) Uani 1 1 d . . .
Br5 Br 0.3906(4) 0.6668(4) 0.0154(3) 0.1712(17) Uani 1 1 d . . .
Br6 Br 0.1565(4) 0.7505(4) 0.8205(3) 0.1611(15) Uani 1 1 d . . .
N1 N 0.3359(12) 0.3386(11) 0.3273(11) 0.047(3) Uani 1 1 d . . .
N2 N 0.2624(12) 0.4155(10) 0.6323(11) 0.048(3) Uani 1 1 d . . .
N3 N 0.4330(13) 0.1221(11) 0.3915(12) 0.058(4) Uani 1 1 d . . .
N4 N 0.2864(13) 0.1500(11) 0.7146(11) 0.057(4) Uani 1 1 d . . .
N5 N 0.3267(12) 0.5966(11) 0.2430(11) 0.053(4) Uani 1 1 d . . .
N6 N 0.2746(12) 0.6913(11) 0.6267(11) 0.053(4) Uani 1 1 d . . .
N7 N 0.080(3) 0.834(3) 0.107(3) 0.144(11) Uani 1 1 d . . .
O1 O 0.3711(10) 0.3838(9) 0.4179(8) 0.052(3) Uani 1 1 d . . .
O2 O 0.3358(9) 0.4230(8) 0.5936(8) 0.051(3) Uani 1 1 d . . .
O3 O 0.4485(10) 0.2146(9) 0.4399(9) 0.058(3) Uani 1 1 d . . .
O4 O 0.3696(10) 0.2064(10) 0.6911(9) 0.064(3) Uani 1 1 d . . .
O5 O 0.3910(10) 0.6268(10) 0.3407(10) 0.065(3) Uani 1 1 d . . .
O6 O 0.3461(9) 0.6434(8) 0.6255(8) 0.049(3) Uani 1 1 d . . .
O7 O 0.050(3) 0.682(3) 0.135(3) 0.220(15) Uani 1 1 d . . .
S1 S 0.1592(4) 0.1942(4) 0.3382(4) 0.0698(14) Uani 1 1 d . . .
S2 S 0.1136(4) 0.4406(4) 0.4604(4) 0.0569(12) Uani 1 1 d . . .
S3 S 0.3136(6) 0.0325(4) 0.4899(5) 0.091(2) Uani 1 1 d . . .
S4 S 0.1295(4) 0.1535(4) 0.5356(4) 0.0591(12) Uani 1 1 d . . .
S5 S 0.1490(4) 0.4715(4) 0.2714(4) 0.0639(13) Uani 1 1 d . . .
S6 S 0.2403(4) 0.7169(4) 0.4449(4) 0.0584(12) Uani 1 1 d . . .
C1 C 0.2355(16) 0.2514(14) 0.2815(14) 0.058(5) Uani 1 1 d . . .
C2 C 0.2017(17) 0.2066(16) 0.1759(15) 0.069(5) Uani 1 1 d . . .
H2 H 0.1334 0.1471 0.1400 0.083 Uiso 1 1 calc R . .
C3 C 0.2657(17) 0.2488(16) 0.1323(15) 0.069(5) Uani 1 1 d . . .
H3 H 0.2408 0.2201 0.0662 0.083 Uiso 1 1 calc R . .
C4 C 0.3707(16) 0.3365(15) 0.1850(14) 0.059(5) Uani 1 1 d . . .
C5 C 0.4024(16) 0.3797(14) 0.2815(13) 0.054(4) Uani 1 1 d . . .
H5 H 0.4712 0.4388 0.3167 0.065 Uiso 1 1 calc R . .
C6 C 0.1568(15) 0.4252(13) 0.5810(13) 0.054(4) Uani 1 1 d . . .
C7 C 0.0841(15) 0.4188(13) 0.6262(14) 0.055(4) Uani 1 1 d . . .
H7 H 0.0138 0.4286 0.5935 0.066 Uiso 1 1 calc R . .
C8 C 0.1153(16) 0.3983(15) 0.7175(14) 0.064(5) Uani 1 1 d . . .
H8 H 0.0670 0.3932 0.7477 0.076 Uiso 1 1 calc R . .
C9 C 0.2233(16) 0.3850(14) 0.7652(14) 0.060(5) Uani 1 1 d . . .
C10 C 0.2946(16) 0.3987(13) 0.7226(14) 0.054(4) Uani 1 1 d . . .
H10 H 0.3686 0.3964 0.7574 0.065 Uiso 1 1 calc R . .
C11 C 0.3768(19) 0.0297(15) 0.4114(17) 0.074(6) Uani 1 1 d . . .
C12 C 0.371(2) -0.0613(16) 0.3572(18) 0.080(6) Uani 1 1 d . . .
H12 H 0.3349 -0.1259 0.3682 0.096 Uiso 1 1 calc R . .
C13 C 0.410(2) -0.0641(17) 0.2947(18) 0.085(7) Uani 1 1 d . . .
H13 H 0.4015 -0.1287 0.2621 0.102 Uiso 1 1 calc R . .
C14 C 0.4638(19) 0.0292(16) 0.2747(17) 0.075(6) Uani 1 1 d . . .
C15 C 0.4738(16) 0.1218(14) 0.3277(15) 0.060(5) Uani 1 1 d . . .
H15 H 0.5110 0.1862 0.3173 0.072 Uiso 1 1 calc R . .
C16 C 0.1687(16) 0.1196(13) 0.6456(13) 0.053(4) Uani 1 1 d . . .
C17 C 0.0921(17) 0.0612(14) 0.6836(16) 0.062(5) Uani 1 1 d . . .
H17 H 0.0120 0.0355 0.6415 0.074 Uiso 1 1 calc R . .
C18 C 0.1232(17) 0.0420(14) 0.7676(15) 0.057(5) Uani 1 1 d . . .
H18 H 0.0670 0.0066 0.7863 0.068 Uiso 1 1 calc R . .
C19 C 0.2392(19) 0.0726(15) 0.8320(15) 0.067(5) Uani 1 1 d . . .
C20 C 0.3225(17) 0.1258(14) 0.8045(14) 0.061(5) Uani 1 1 d . . .
H20 H 0.4018 0.1448 0.8467 0.073 Uiso 1 1 calc R . .
C21 C 0.2142(15) 0.5249(14) 0.1989(14) 0.054(4) Uani 1 1 d . . .
C22 C 0.1537(16) 0.4947(15) 0.0958(14) 0.061(5) Uani 1 1 d . . .
H22 H 0.0773 0.4454 0.0655 0.073 Uiso 1 1 calc R . .
C23 C 0.2025(18) 0.5348(16) 0.0389(16) 0.074(6) Uani 1 1 d . . .
H23 H 0.1609 0.5150 -0.0297 0.088 Uiso 1 1 calc R . .
C24 C 0.3180(18) 0.6070(16) 0.0867(15) 0.069(5) Uani 1 1 d . . .
C25 C 0.3809(16) 0.6378(15) 0.1886(14) 0.060(5) Uani 1 1 d . . .
H25 H 0.4582 0.6855 0.2192 0.072 Uiso 1 1 calc R . .
C26 C 0.2217(15) 0.7347(14) 0.5511(14) 0.055(5) Uani 1 1 d . . .
C27 C 0.1507(16) 0.7874(14) 0.5569(16) 0.064(5) Uani 1 1 d . . .
H27 H 0.1158 0.8182 0.5064 0.076 Uiso 1 1 calc R . .
C28 C 0.1333(17) 0.7926(15) 0.6413(17) 0.069(6) Uani 1 1 d . . .
H28 H 0.0856 0.8272 0.6463 0.083 Uiso 1 1 calc R . .
C29 C 0.1833(16) 0.7492(15) 0.7149(15) 0.063(5) Uani 1 1 d . . .
C30 C 0.2538(15) 0.6944(14) 0.7079(15) 0.063(5) Uani 1 1 d . . .
H30 H 0.2858 0.6609 0.7572 0.076 Uiso 1 1 calc R . .
C31 C 0.044(5) 0.768(4) 0.157(4) 0.21(2) Uani 1 1 d . . .
H31 H 0.0192 0.7845 0.2025 0.246 Uiso 1 1 calc R . .
C32 C 0.119(4) 0.804(3) 0.036(4) 0.22(2) Uani 1 1 d . . .
H32A H 0.0747 0.8167 -0.0264 0.337 Uiso 1 1 calc R . .
H32B H 0.1077 0.7302 0.0285 0.337 Uiso 1 1 calc R . .
H32C H 0.2008 0.8456 0.0602 0.337 Uiso 1 1 calc R . .
C33 C 0.082(3) 0.942(3) 0.120(3) 0.193(17) Uani 1 1 d . . .
H33A H 0.0971 0.9679 0.1863 0.289 Uiso 1 1 calc R . .
H33B H 0.0074 0.9429 0.0743 0.289 Uiso 1 1 calc R . .
H33C H 0.1423 0.9874 0.1071 0.289 Uiso 1 1 calc R . .
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'
O O 0.0106 0.0060 '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'
Br Br -0.2901 2.4595 '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'
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
_geom_angle_publ_flag
O3 Bi1 O4 124.5(4) . . ?
O3 Bi1 S1 86.5(3) . . ?
O4 Bi1 S1 141.0(3) . . ?
O3 Bi1 S3 70.8(3) . . ?
O4 Bi1 S3 80.6(3) . . ?
S1 Bi1 S3 89.8(2) . . ?
O3 Bi1 O1 66.5(3) . . ?
O4 Bi1 O1 143.9(4) . . ?
S1 Bi1 O1 66.0(3) . . ?
S3 Bi1 O1 131.5(3) . . ?
O3 Bi1 O2 124.9(3) . . ?
O4 Bi1 O2 82.9(4) . . ?
S1 Bi1 O2 98.8(3) . . ?
S3 Bi1 O2 162.2(2) . . ?
O1 Bi1 O2 66.3(3) . . ?
O3 Bi1 S4 148.0(3) . . ?
O4 Bi1 S4 67.2(3) . . ?
S1 Bi1 S4 74.20(14) . . ?
S3 Bi1 S4 83.58(16) . . ?
O1 Bi1 S4 124.2(2) . . ?
O2 Bi1 S4 83.8(2) . . ?
O6 Bi2 O5 130.6(4) . . ?
O6 Bi2 S2 80.1(3) . . ?
O5 Bi2 S2 139.9(3) . . ?
O6 Bi2 S6 69.5(2) . . ?
O5 Bi2 S6 82.2(3) . . ?
S2 Bi2 S6 87.99(14) . . ?
O6 Bi2 S5 142.7(2) . . ?
O5 Bi2 S5 68.3(3) . . ?
S2 Bi2 S5 72.17(14) . . ?
S6 Bi2 S5 84.78(16) . . ?
O6 Bi2 O2 68.1(3) . . ?
O5 Bi2 O2 142.5(3) . . ?
S2 Bi2 O2 65.8(2) . . ?
S6 Bi2 O2 133.0(2) . . ?
S5 Bi2 O2 119.3(3) . . ?
O6 Bi2 O1 128.3(3) . . ?
O5 Bi2 O1 83.0(3) . . ?
S2 Bi2 O1 96.8(2) . . ?
S6 Bi2 O1 162.1(2) . . ?
S5 Bi2 O1 80.4(3) . . ?
O2 Bi2 O1 64.0(3) . . ?
O1 N1 C1 119.0(13) . . ?
O1 N1 C5 118.5(14) . . ?
C1 N1 C5 122.5(15) . . ?
C10 N2 O2 118.0(13) . . ?
C10 N2 C6 120.7(14) . . ?
O2 N2 C6 121.3(13) . . ?
C15 N3 O3 118.1(13) . . ?
C15 N3 C11 122.3(16) . . ?
O3 N3 C11 119.6(15) . . ?
O4 N4 C20 117.6(15) . . ?
O4 N4 C16 118.7(14) . . ?
C20 N4 C16 123.7(14) . . ?
O5 N5 C25 116.3(14) . . ?
O5 N5 C21 122.2(13) . . ?
C25 N5 C21 121.4(16) . . ?
O6 N6 C26 122.5(14) . . ?
O6 N6 C30 116.7(14) . . ?
C26 N6 C30 120.8(15) . . ?
C31 N7 C33 122(4) . . ?
C31 N7 C32 123(4) . . ?
C33 N7 C32 116(3) . . ?
N1 O1 Bi1 109.6(8) . . ?
N1 O1 Bi2 120.6(8) . . ?
Bi1 O1 Bi2 112.8(4) . . ?
N2 O2 Bi1 114.5(8) . . ?
N2 O2 Bi2 111.9(8) . . ?
Bi1 O2 Bi2 112.8(4) . . ?
N3 O3 Bi1 123.4(9) . . ?
N4 O4 Bi1 124.9(10) . . ?
N5 O5 Bi2 122.7(9) . . ?
N6 O6 Bi2 117.8(9) . . ?
C1 S1 Bi1 99.6(7) . . ?
C6 S2 Bi2 103.5(6) . . ?
C11 S3 Bi1 101.2(7) . . ?
C16 S4 Bi1 105.9(6) . . ?
C21 S5 Bi2 106.8(7) . . ?
C26 S6 Bi2 101.8(6) . . ?
N1 C1 C2 114.5(15) . . ?
N1 C1 S1 123.4(14) . . ?
C2 C1 S1 122.1(14) . . ?
C3 C2 C1 122.1(18) . . ?
C3 C2 H2 118.9 . . ?
C1 C2 H2 118.9 . . ?
C2 C3 C4 120.5(19) . . ?
C2 C3 H3 119.8 . . ?
C4 C3 H3 119.8 . . ?
C5 C4 C3 118.2(17) . . ?
C5 C4 Br1 121.0(14) . . ?
C3 C4 Br1 120.8(15) . . ?
N1 C5 C4 122.1(17) . . ?
N1 C5 H5 118.9 . . ?
C4 C5 H5 118.9 . . ?
N2 C6 C7 118.9(16) . . ?
N2 C6 S2 119.7(12) . . ?
C7 C6 S2 121.4(14) . . ?
C8 C7 C6 120.5(17) . . ?
C8 C7 H7 119.7 . . ?
C6 C7 H7 119.7 . . ?
C7 C8 C9 118.0(17) . . ?
C7 C8 H8 121.0 . . ?
C9 C8 H8 121.0 . . ?
C10 C9 C8 119.9(17) . . ?
C10 C9 Br2 119.8(14) . . ?
C8 C9 Br2 120.0(14) . . ?
N2 C10 C9 121.7(17) . . ?
N2 C10 H10 119.1 . . ?
C9 C10 H10 119.1 . . ?
N3 C11 C12 113.0(17) . . ?
N3 C11 S3 121.0(14) . . ?
C12 C11 S3 125.9(15) . . ?
C13 C12 C11 126(2) . . ?
C13 C12 H12 116.9 . . ?
C11 C12 H12 116.9 . . ?
C12 C13 C14 120(2) . . ?
C12 C13 H13 120.1 . . ?
C14 C13 H13 120.1 . . ?
C15 C14 C13 116.3(19) . . ?
C15 C14 Br3 120.3(15) . . ?
C13 C14 Br3 123.3(16) . . ?
N3 C15 C14 122.4(17) . . ?
N3 C15 H15 118.8 . . ?
C14 C15 H15 118.8 . . ?
N4 C16 C17 111.1(15) . . ?
N4 C16 S4 121.4(12) . . ?
C17 C16 S4 127.5(15) . . ?
C18 C17 C16 126.2(19) . . ?
C18 C17 H17 116.9 . . ?
C16 C17 H17 116.9 . . ?
C17 C18 C19 120.5(17) . . ?
C17 C18 H18 119.8 . . ?
C19 C18 H18 119.8 . . ?
C18 C19 C20 119.7(18) . . ?
C18 C19 Br4 126.7(14) . . ?
C20 C19 Br4 113.6(16) . . ?
N4 C20 C19 118.7(18) . . ?
N4 C20 H20 120.7 . . ?
C19 C20 H20 120.7 . . ?
N5 C21 C22 118.7(15) . . ?
N5 C21 S5 120.0(14) . . ?
C22 C21 S5 121.3(14) . . ?
C23 C22 C21 122.1(18) . . ?
C23 C22 H22 119.0 . . ?
C21 C22 H22 119.0 . . ?
C22 C23 C24 117(2) . . ?
C22 C23 H23 121.3 . . ?
C24 C23 H23 121.3 . . ?
C25 C24 C23 122.1(18) . . ?
C25 C24 Br5 117.5(15) . . ?
C23 C24 Br5 120.5(16) . . ?
N5 C25 C24 118.2(17) . . ?
N5 C25 H25 120.9 . . ?
C24 C25 H25 120.9 . . ?
N6 C26 C27 120.7(17) . . ?
N6 C26 S6 118.6(12) . . ?
C27 C26 S6 120.7(14) . . ?
C26 C27 C28 117.8(18) . . ?
C26 C27 H27 121.1 . . ?
C28 C27 H27 121.1 . . ?
C29 C28 C27 122.0(18) . . ?
C29 C28 H28 119.0 . . ?
C27 C28 H28 119.0 . . ?
C28 C29 C30 120.0(19) . . ?
C28 C29 Br6 122.4(15) . . ?
C30 C29 Br6 117.6(16) . . ?
N6 C30 C29 118.7(18) . . ?
N6 C30 H30 120.7 . . ?
C29 C30 H30 120.7 . . ?
O7 C31 N7 110(6) . . ?
O7 C31 H31 124.8 . . ?
N7 C31 H31 124.8 . . ?
N7 C32 H32A 109.5 . . ?
N7 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
N7 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
N7 C33 H33A 109.5 . . ?
N7 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
N7 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Bi1 O3 2.395(10) . ?
Bi1 O4 2.551(12) . ?
Bi1 S1 2.656(5) . ?
Bi1 S3 2.683(5) . ?
Bi1 O1 2.688(10) . ?
Bi1 O2 2.697(11) . ?
Bi1 S4 2.749(4) . ?
Bi2 O6 2.490(11) . ?
Bi2 O5 2.598(11) . ?
Bi2 S2 2.646(4) . ?
Bi2 S6 2.679(4) . ?
Bi2 S5 2.697(5) . ?
Bi2 O2 2.774(10) . ?
Bi2 O1 2.783(11) . ?
Br1 C4 1.790(18) . ?
Br2 C9 1.817(19) . ?
Br3 C14 1.81(2) . ?
Br4 C19 1.85(2) . ?
Br5 C24 1.824(19) . ?
Br6 C29 1.789(19) . ?
N1 O1 1.290(16) . ?
N1 C1 1.36(2) . ?
N1 C5 1.37(2) . ?
N2 C10 1.33(2) . ?
N2 O2 1.328(15) . ?
N2 C6 1.37(2) . ?
N3 C15 1.30(2) . ?
N3 O3 1.321(17) . ?
N3 C11 1.38(2) . ?
N4 O4 1.349(16) . ?
N4 C20 1.36(2) . ?
N4 C16 1.40(2) . ?
N5 O5 1.330(17) . ?
N5 C25 1.36(2) . ?
N5 C21 1.36(2) . ?
N6 O6 1.324(15) . ?
N6 C26 1.37(2) . ?
N6 C30 1.38(2) . ?
N7 C31 1.32(6) . ?
N7 C33 1.47(4) . ?
N7 C32 1.47(5) . ?
O7 C31 1.23(5) . ?
S1 C1 1.660(18) . ?
S2 C6 1.738(18) . ?
S3 C11 1.74(2) . ?
S4 C16 1.689(18) . ?
S5 C21 1.748(17) . ?
S6 C26 1.747(18) . ?
C1 C2 1.50(3) . ?
C2 C3 1.32(2) . ?
C2 H2 0.9300 . ?
C3 C4 1.40(3) . ?
C3 H3 0.9300 . ?
C4 C5 1.38(2) . ?
C5 H5 0.9300 . ?
C6 C7 1.40(2) . ?
C7 C8 1.36(2) . ?
C7 H7 0.9300 . ?
C8 C9 1.41(2) . ?
C8 H8 0.9300 . ?
C9 C10 1.34(2) . ?
C10 H10 0.9300 . ?
C11 C12 1.40(3) . ?
C12 C13 1.26(3) . ?
C12 H12 0.9300 . ?
C13 C14 1.38(3) . ?
C13 H13 0.9300 . ?
C14 C15 1.38(3) . ?
C15 H15 0.9300 . ?
C16 C17 1.45(2) . ?
C17 C18 1.25(2) . ?
C17 H17 0.9300 . ?
C18 C19 1.36(3) . ?
C18 H18 0.9300 . ?
C19 C20 1.38(2) . ?
C20 H20 0.9300 . ?
C21 C22 1.40(2) . ?
C22 C23 1.34(2) . ?
C22 H22 0.9300 . ?
C23 C24 1.39(3) . ?
C23 H23 0.9300 . ?
C24 C25 1.38(3) . ?
C25 H25 0.9300 . ?
C26 C27 1.39(2) . ?
C27 C28 1.40(3) . ?
C27 H27 0.9300 . ?
C28 C29 1.34(3) . ?
C28 H28 0.9300 . ?
C29 C30 1.41(2) . ?
C30 H30 0.9300 . ?
C31 H31 0.9300 . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C1 N1 O1 Bi1 39.1(15) . . . . ?
C5 N1 O1 Bi1 -140.0(11) . . . . ?
C1 N1 O1 Bi2 -94.4(14) . . . . ?
C5 N1 O1 Bi2 86.5(14) . . . . ?
O3 Bi1 O1 N1 55.8(9) . . . . ?
O4 Bi1 O1 N1 172.6(8) . . . . ?
S1 Bi1 O1 N1 -41.1(8) . . . . ?
S3 Bi1 O1 N1 25.3(10) . . . . ?
O2 Bi1 O1 N1 -153.4(9) . . . . ?
S4 Bi1 O1 N1 -89.6(9) . . . . ?
O3 Bi1 O1 Bi2 -166.9(6) . . . . ?
O4 Bi1 O1 Bi2 -50.1(8) . . . . ?
S1 Bi1 O1 Bi2 96.2(4) . . . . ?
S3 Bi1 O1 Bi2 162.6(3) . . . . ?
O2 Bi1 O1 Bi2 -16.1(3) . . . . ?
S4 Bi1 O1 Bi2 47.8(5) . . . . ?
O6 Bi2 O1 N1 172.0(9) . . . . ?
O5 Bi2 O1 N1 -50.4(10) . . . . ?
S2 Bi2 O1 N1 89.2(10) . . . . ?
S6 Bi2 O1 N1 -15.6(16) . . . . ?
S5 Bi2 O1 N1 18.7(10) . . . . ?
O2 Bi2 O1 N1 148.1(11) . . . . ?
O6 Bi2 O1 Bi1 39.9(6) . . . . ?
O5 Bi2 O1 Bi1 177.5(5) . . . . ?
S2 Bi2 O1 Bi1 -42.9(4) . . . . ?
S6 Bi2 O1 Bi1 -147.7(5) . . . . ?
S5 Bi2 O1 Bi1 -113.4(4) . . . . ?
O2 Bi2 O1 Bi1 15.9(3) . . . . ?
C10 N2 O2 Bi1 79.7(15) . . . . ?
C6 N2 O2 Bi1 -100.6(14) . . . . ?
C10 N2 O2 Bi2 -150.4(12) . . . . ?
C6 N2 O2 Bi2 29.2(17) . . . . ?
O3 Bi1 O2 N2 178.7(9) . . . . ?
O4 Bi1 O2 N2 -53.8(10) . . . . ?
S1 Bi1 O2 N2 86.8(9) . . . . ?
S3 Bi1 O2 N2 -31.2(15) . . . . ?
O1 Bi1 O2 N2 145.6(10) . . . . ?
S4 Bi1 O2 N2 13.9(9) . . . . ?
O3 Bi1 O2 Bi2 49.2(6) . . . . ?
O4 Bi1 O2 Bi2 176.7(4) . . . . ?
S1 Bi1 O2 Bi2 -42.6(4) . . . . ?
S3 Bi1 O2 Bi2 -160.7(6) . . . . ?
O1 Bi1 O2 Bi2 16.2(3) . . . . ?
S4 Bi1 O2 Bi2 -115.5(3) . . . . ?
O6 Bi2 O2 N2 53.4(9) . . . . ?
O5 Bi2 O2 N2 -177.7(9) . . . . ?
S2 Bi2 O2 N2 -35.3(9) . . . . ?
S6 Bi2 O2 N2 26.6(10) . . . . ?
S5 Bi2 O2 N2 -85.8(9) . . . . ?
O1 Bi2 O2 N2 -146.7(10) . . . . ?
O6 Bi2 O2 Bi1 -175.8(5) . . . . ?
O5 Bi2 O2 Bi1 -46.9(7) . . . . ?
S2 Bi2 O2 Bi1 95.5(4) . . . . ?
S6 Bi2 O2 Bi1 157.3(2) . . . . ?
S5 Bi2 O2 Bi1 45.0(4) . . . . ?
O1 Bi2 O2 Bi1 -15.9(3) . . . . ?
C15 N3 O3 Bi1 159.7(13) . . . . ?
C11 N3 O3 Bi1 -22(2) . . . . ?
O4 Bi1 O3 N3 82.9(12) . . . . ?
S1 Bi1 O3 N3 -71.5(12) . . . . ?
S3 Bi1 O3 N3 19.5(11) . . . . ?
O1 Bi1 O3 N3 -136.8(13) . . . . ?
O2 Bi1 O3 N3 -169.8(10) . . . . ?
S4 Bi1 O3 N3 -19.3(15) . . . . ?
C20 N4 O4 Bi1 168.4(11) . . . . ?
C16 N4 O4 Bi1 -11.3(19) . . . . ?
O3 Bi1 O4 N4 -133.2(11) . . . . ?
S1 Bi1 O4 N4 3.5(14) . . . . ?
S3 Bi1 O4 N4 -74.3(11) . . . . ?
O1 Bi1 O4 N4 129.9(11) . . . . ?
O2 Bi1 O4 N4 98.8(11) . . . . ?
S4 Bi1 O4 N4 12.6(10) . . . . ?
C25 N5 O5 Bi2 -177.1(11) . . . . ?
C21 N5 O5 Bi2 0(2) . . . . ?
O6 Bi2 O5 N5 -142.7(10) . . . . ?
S2 Bi2 O5 N5 -10.9(14) . . . . ?
S6 Bi2 O5 N5 -88.4(11) . . . . ?
S5 Bi2 O5 N5 -1.0(10) . . . . ?
O2 Bi2 O5 N5 109.3(11) . . . . ?
O1 Bi2 O5 N5 81.4(11) . . . . ?
C26 N6 O6 Bi2 -29.7(18) . . . . ?
C30 N6 O6 Bi2 149.3(12) . . . . ?
O5 Bi2 O6 N6 88.1(10) . . . . ?
S2 Bi2 O6 N6 -62.8(9) . . . . ?
S6 Bi2 O6 N6 28.8(9) . . . . ?
S5 Bi2 O6 N6 -20.6(11) . . . . ?
O2 Bi2 O6 N6 -130.6(10) . . . . ?
O1 Bi2 O6 N6 -153.7(9) . . . . ?
O3 Bi1 S1 C1 -34.6(7) . . . . ?
O4 Bi1 S1 C1 179.9(8) . . . . ?
S3 Bi1 S1 C1 -105.4(7) . . . . ?
O1 Bi1 S1 C1 31.2(7) . . . . ?
O2 Bi1 S1 C1 90.2(7) . . . . ?
S4 Bi1 S1 C1 171.2(7) . . . . ?
O6 Bi2 S2 C6 -40.2(6) . . . . ?
O5 Bi2 S2 C6 174.9(7) . . . . ?
S6 Bi2 S2 C6 -109.7(6) . . . . ?
S5 Bi2 S2 C6 165.1(6) . . . . ?
O2 Bi2 S2 C6 30.1(6) . . . . ?
O1 Bi2 S2 C6 87.6(7) . . . . ?
O3 Bi1 S3 C11 -11.7(9) . . . . ?
O4 Bi1 S3 C11 -143.3(9) . . . . ?
S1 Bi1 S3 C11 74.7(8) . . . . ?
O1 Bi1 S3 C11 17.8(9) . . . . ?
O2 Bi1 S3 C11 -166.1(11) . . . . ?
S4 Bi1 S3 C11 148.8(8) . . . . ?
O3 Bi1 S4 C16 109.3(8) . . . . ?
O4 Bi1 S4 C16 -9.8(7) . . . . ?
S1 Bi1 S4 C16 164.3(7) . . . . ?
S3 Bi1 S4 C16 72.7(7) . . . . ?
O1 Bi1 S4 C16 -150.5(7) . . . . ?
O2 Bi1 S4 C16 -94.7(7) . . . . ?
O6 Bi2 S5 C21 130.5(7) . . . . ?
O5 Bi2 S5 C21 1.2(7) . . . . ?
S2 Bi2 S5 C21 174.5(6) . . . . ?
S6 Bi2 S5 C21 84.9(6) . . . . ?
O2 Bi2 S5 C21 -137.9(7) . . . . ?
O1 Bi2 S5 C21 -85.0(7) . . . . ?
O6 Bi2 S6 C26 -20.6(7) . . . . ?
O5 Bi2 S6 C26 -159.4(7) . . . . ?
S2 Bi2 S6 C26 59.6(6) . . . . ?
S5 Bi2 S6 C26 131.9(6) . . . . ?
O2 Bi2 S6 C26 6.0(7) . . . . ?
O1 Bi2 S6 C26 165.8(9) . . . . ?
O1 N1 C1 C2 178.9(14) . . . . ?
C5 N1 C1 C2 -2(2) . . . . ?
O1 N1 C1 S1 -4(2) . . . . ?
C5 N1 C1 S1 174.9(12) . . . . ?
Bi1 S1 C1 N1 -31.8(15) . . . . ?
Bi1 S1 C1 C2 144.8(14) . . . . ?
N1 C1 C2 C3 1(3) . . . . ?
S1 C1 C2 C3 -176.4(16) . . . . ?
C1 C2 C3 C4 2(3) . . . . ?
C2 C3 C4 C5 -3(3) . . . . ?
C2 C3 C4 Br1 176.5(16) . . . . ?
O1 N1 C5 C4 -179.7(14) . . . . ?
C1 N1 C5 C4 1(2) . . . . ?
C3 C4 C5 N1 1(3) . . . . ?
Br1 C4 C5 N1 -178.0(12) . . . . ?
C10 N2 C6 C7 1(2) . . . . ?
O2 N2 C6 C7 -178.7(14) . . . . ?
C10 N2 C6 S2 -176.8(13) . . . . ?
O2 N2 C6 S2 4(2) . . . . ?
Bi2 S2 C6 N2 -34.4(14) . . . . ?
Bi2 S2 C6 C7 147.9(13) . . . . ?
N2 C6 C7 C8 -3(3) . . . . ?
S2 C6 C7 C8 174.7(15) . . . . ?
C6 C7 C8 C9 1(3) . . . . ?
C7 C8 C9 C10 4(3) . . . . ?
C7 C8 C9 Br2 177.5(14) . . . . ?
O2 N2 C10 C9 -176.8(15) . . . . ?
C6 N2 C10 C9 4(3) . . . . ?
C8 C9 C10 N2 -6(3) . . . . ?
Br2 C9 C10 N2 -179.7(13) . . . . ?
C15 N3 C11 C12 1(3) . . . . ?
O3 N3 C11 C12 -177.8(18) . . . . ?
C15 N3 C11 S3 -175.0(16) . . . . ?
O3 N3 C11 S3 6(3) . . . . ?
Bi1 S3 C11 N3 8.2(19) . . . . ?
Bi1 S3 C11 C12 -167(2) . . . . ?
N3 C11 C12 C13 -1(4) . . . . ?
S3 C11 C12 C13 175(2) . . . . ?
C11 C12 C13 C14 0(4) . . . . ?
C12 C13 C14 C15 1(4) . . . . ?
C12 C13 C14 Br3 -177(2) . . . . ?
O3 N3 C15 C14 178.8(18) . . . . ?
C11 N3 C15 C14 0(3) . . . . ?
C13 C14 C15 N3 -1(3) . . . . ?
Br3 C14 C15 N3 177.4(15) . . . . ?
O4 N4 C16 C17 -179.3(14) . . . . ?
C20 N4 C16 C17 1(2) . . . . ?
O4 N4 C16 S4 -1(2) . . . . ?
C20 N4 C16 S4 179.3(14) . . . . ?
Bi1 S4 C16 N4 10.2(16) . . . . ?
Bi1 S4 C16 C17 -171.7(14) . . . . ?
N4 C16 C17 C18 2(3) . . . . ?
S4 C16 C17 C18 -175.9(16) . . . . ?
C16 C17 C18 C19 -3(3) . . . . ?
C17 C18 C19 C20 1(3) . . . . ?
C17 C18 C19 Br4 -178.4(15) . . . . ?
O4 N4 C20 C19 177.1(15) . . . . ?
C16 N4 C20 C19 -3(3) . . . . ?
C18 C19 C20 N4 2(3) . . . . ?
Br4 C19 C20 N4 -178.4(13) . . . . ?
O5 N5 C21 C22 -177.9(15) . . . . ?
C25 N5 C21 C22 -1(2) . . . . ?
O5 N5 C21 S5 1(2) . . . . ?
C25 N5 C21 S5 178.4(13) . . . . ?
Bi2 S5 C21 N5 -1.9(15) . . . . ?
Bi2 S5 C21 C22 177.3(13) . . . . ?
N5 C21 C22 C23 -1(3) . . . . ?
S5 C21 C22 C23 -179.8(15) . . . . ?
C21 C22 C23 C24 1(3) . . . . ?
C22 C23 C24 C25 0(3) . . . . ?
C22 C23 C24 Br5 -179.1(15) . . . . ?
O5 N5 C25 C24 178.7(16) . . . . ?
C21 N5 C25 C24 1(3) . . . . ?
C23 C24 C25 N5 -1(3) . . . . ?
Br5 C24 C25 N5 177.8(13) . . . . ?
O6 N6 C26 C27 -177.8(15) . . . . ?
C30 N6 C26 C27 3(3) . . . . ?
O6 N6 C26 S6 5(2) . . . . ?
C30 N6 C26 S6 -173.8(13) . . . . ?
Bi2 S6 C26 N6 17.9(15) . . . . ?
Bi2 S6 C26 C27 -159.2(14) . . . . ?
N6 C26 C27 C28 -1(3) . . . . ?
S6 C26 C27 C28 175.7(14) . . . . ?
C26 C27 C28 C29 0(3) . . . . ?
C27 C28 C29 C30 -1(3) . . . . ?
C27 C28 C29 Br6 -177.2(15) . . . . ?
O6 N6 C30 C29 176.8(15) . . . . ?
C26 N6 C30 C29 -4(3) . . . . ?
C28 C29 C30 N6 3(3) . . . . ?
Br6 C29 C30 N6 179.3(13) . . . . ?
C33 N7 C31 O7 180(4) . . . . ?
C32 N7 C31 O7 0(7) . . . . ?
