# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_final_a
_database_code_depnum_ccdc_archive 'CCDC 2217276'
loop_
_audit_author_name
_audit_author_address
'Saurabh Chitnis'
;Dalhousie University
Canada
;
_audit_update_record             
;
2022-11-03 deposited with the CCDC.	2023-04-05 downloaded from the CCDC.
;
_audit_creation_date             2022-10-04
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C30 H48 Bi Br2 N3 Si2'
_chemical_formula_sum            'C30 H48 Bi Br2 N3 Si2'
_chemical_formula_weight         875.69
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 -4.0111 8.9310 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.6763 1.2805 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.2541 0.3302 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   22.2542(5)
_cell_length_b                   13.9368(4)
_cell_length_c                   11.6414(3)
_cell_angle_alpha                90
_cell_angle_beta                 108.4650(10)
_cell_angle_gamma                90
_cell_volume                     3424.72(15)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9938
_cell_measurement_temperature    150.00
_cell_measurement_theta_max      72.39
_cell_measurement_theta_min      3.80
_shelx_estimated_absorpt_T_max   0.875
_shelx_estimated_absorpt_T_min   0.494
_exptl_absorpt_coefficient_mu    13.676
_exptl_absorpt_correction_T_max  0.0683
_exptl_absorpt_correction_T_min  0.0035
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear orangish red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   orangish
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.698
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       shard
_exptl_crystal_F_000             1720
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.01
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0733
_diffrn_reflns_av_unetI/netI     0.0513
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            19519
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         70.062
_diffrn_reflns_theta_min         3.800
_diffrn_ambient_temperature      150.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2701
_reflns_number_total             3213
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         10.670
_refine_diff_density_min         -3.391
_refine_diff_density_rms         0.586
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.842
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     167
_refine_ls_number_reflns         3213
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1586
_refine_ls_R_factor_gt           0.1511
_refine_ls_restrained_S_all      1.842
_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)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3860
_refine_ls_wR_factor_ref         0.4076
_refine_special_details          ?
_olex2_refinement_description    
;
1.a Ternary CH refined with riding coordinates:
 C00D(H00E), C00E(H00F), C00F(H00G)
1.b Aromatic/amide H refined with riding coordinates:
 C006(H006), C00A(H00A), C009(H009)
1.c Fitted hexagon refined as free rotating group:
 C00B(C006,C008,C00A,C009,C007)
1.d Idealised Me refined as rotating group:
 C00C(H00B,H00C,H00D), C00G(H00H,H00I,H00J), C00H(H00K,H00L,H00M), C00I(H00N,
 H00O,H00P), C00J(H00Q,H00R,H00S), C00K(H00T,H00U,H00V)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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
Bi01 Bi 0.500000 0.75201(4) 0.250000 0.0545(6) Uani 1 2 d S T P . .
Br02 Br 0.33764(6) 0.42071(10) 0.52608(11) 0.0601(6) Uani 1 1 d . . . . .
Si03 Si 0.37148(15) 0.8007(2) 0.3513(3) 0.0498(9) Uani 1 1 d . . . . .
N004 N 0.500000 0.5971(9) 0.250000 0.044(3) Uani 1 2 d S T P . .
N005 N 0.4180(5) 0.7075(8) 0.3186(9) 0.052(2) Uani 1 1 d . . . . .
C00B C 0.4193(3) 0.6098(4) 0.3427(7) 0.050(3) Uani 1 1 d G . . . .
C006 C 0.3813(3) 0.5704(5) 0.4051(6) 0.046(2) Uani 1 1 d G . . . .
H006 H 0.351080 0.609264 0.425410 0.055 Uiso 1 1 calc R U . . .
C008 C 0.3875(3) 0.4740(5) 0.4377(6) 0.050(3) Uani 1 1 d G . . . .
C00A C 0.4317(3) 0.4171(4) 0.4079(7) 0.053(3) Uani 1 1 d G . . . .
H00A H 0.435915 0.351294 0.430197 0.064 Uiso 1 1 calc R U . . .
C009 C 0.4697(3) 0.4565(5) 0.3456(7) 0.056(3) Uani 1 1 d G . . . .
H009 H 0.499864 0.417638 0.325217 0.068 Uiso 1 1 calc R U . . .
C007 C 0.4635(3) 0.5529(5) 0.3130(6) 0.054(3) Uani 1 1 d G . . . .
C00C C 0.3500(7) 0.8829(11) 0.1175(13) 0.065(4) Uani 1 1 d . . . . .
H00B H 0.369775 0.826198 0.094978 0.098 Uiso 1 1 calc R U . . .
H00C H 0.355248 0.938009 0.069265 0.098 Uiso 1 1 calc R U . . .
H00D H 0.304756 0.870691 0.102104 0.098 Uiso 1 1 calc R U . . .
C00D C 0.2867(8) 0.7668(11) 0.3201(15) 0.053(3) Uani 1 1 d . . . . .
H00E H 0.285194 0.726610 0.390191 0.063 Uiso 1 1 calc R U . . .
C00E C 0.3817(6) 0.9046(9) 0.2529(11) 0.052(3) Uani 1 1 d . . . . .
H00F H 0.428203 0.909265 0.265217 0.063 Uiso 1 1 calc R U . . .
C00F C 0.4061(8) 0.8413(11) 0.5151(13) 0.067(4) Uani 1 1 d . . . . .
H00G H 0.381451 0.898533 0.526170 0.081 Uiso 1 1 calc R U . . .
C00G C 0.2463(7) 0.8548(13) 0.3204(15) 0.071(4) Uani 1 1 d . . . . .
H00H H 0.267686 0.895294 0.390203 0.107 Uiso 1 1 calc R U . . .
H00I H 0.205070 0.834521 0.325573 0.107 Uiso 1 1 calc R U . . .
H00J H 0.240067 0.891335 0.245546 0.107 Uiso 1 1 calc R U . . .
C00H C 0.2557(7) 0.7067(12) 0.2062(13) 0.063(3) Uani 1 1 d . . . . .
H00K H 0.259926 0.740122 0.135027 0.095 Uiso 1 1 calc R U . . .
H00L H 0.210748 0.697487 0.196581 0.095 Uiso 1 1 calc R U . . .
H00M H 0.276736 0.644119 0.214191 0.095 Uiso 1 1 calc R U . . .
C00I C 0.4761(8) 0.8718(15) 0.5469(14) 0.083(5) Uani 1 1 d . . . . .
H00N H 0.502916 0.814559 0.558816 0.124 Uiso 1 1 calc R U . . .
H00O H 0.488041 0.909950 0.621424 0.124 Uiso 1 1 calc R U . . .
H00P H 0.481687 0.910319 0.480592 0.124 Uiso 1 1 calc R U . . .
C00J C 0.3613(9) 1.0045(11) 0.2864(17) 0.079(4) Uani 1 1 d . . . . .
H00Q H 0.316019 1.003416 0.277614 0.118 Uiso 1 1 calc R U . . .
H00R H 0.369288 1.053285 0.232380 0.118 Uiso 1 1 calc R U . . .
H00S H 0.385659 1.019875 0.370421 0.118 Uiso 1 1 calc R U . . .
C00K C 0.4007(17) 0.7639(13) 0.6063(19) 0.082(7) Uani 1 1 d . . . . .
H00T H 0.356008 0.755042 0.599820 0.123 Uiso 1 1 calc R U . . .
H00U H 0.424459 0.784463 0.688718 0.123 Uiso 1 1 calc R U . . .
H00V H 0.418032 0.703210 0.588392 0.123 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
Bi01 N004 2.159(13) . ?
Bi01 N005 2.296(11) . ?
Bi01 N005 2.296(11) 2_655 ?
Br02 C008 1.888(5) . ?
Si03 N005 1.776(11) . ?
Si03 C00D 1.865(18) . ?
Si03 C00E 1.905(13) . ?
Si03 C00F 1.902(14) . ?
N004 C007 1.398(9) 2_655 ?
N004 C007 1.398(8) . ?
N005 C00B 1.389(12) . ?
C00B C006 1.3900 . ?
C00B C007 1.3900 . ?
C006 H006 0.9500 . ?
C006 C008 1.3900 . ?
C008 C00A 1.3900 . ?
C00A H00A 0.9500 . ?
C00A C009 1.3900 . ?
C009 H009 0.9500 . ?
C009 C007 1.3900 . ?
C00C H00B 0.9800 . ?
C00C H00C 0.9800 . ?
C00C H00D 0.9800 . ?
C00C C00E 1.539(19) . ?
C00D H00E 1.0000 . ?
C00D C00G 1.52(2) . ?
C00D C00H 1.54(2) . ?
C00E H00F 1.0000 . ?
C00E C00J 1.55(2) . ?
C00F H00G 1.0000 . ?
C00F C00I 1.54(2) . ?
C00F C00K 1.55(3) . ?
C00G H00H 0.9800 . ?
C00G H00I 0.9800 . ?
C00G H00J 0.9800 . ?
C00H H00K 0.9800 . ?
C00H H00L 0.9800 . ?
C00H H00M 0.9800 . ?
C00I H00N 0.9800 . ?
C00I H00O 0.9800 . ?
C00I H00P 0.9800 . ?
C00J H00Q 0.9800 . ?
C00J H00R 0.9800 . ?
C00J H00S 0.9800 . ?
C00K H00T 0.9800 . ?
C00K H00U 0.9800 . ?
C00K H00V 0.9800 . ?

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
N004 Bi01 N005 74.3(3) . 2_655 ?
N004 Bi01 N005 74.3(3) . . ?
N005 Bi01 N005 148.6(5) 2_655 . ?
N005 Si03 C00D 113.3(6) . . ?
N005 Si03 C00E 103.8(6) . . ?
N005 Si03 C00F 110.7(6) . . ?
C00D Si03 C00E 112.4(6) . . ?
C00D Si03 C00F 109.5(8) . . ?
C00F Si03 C00E 106.8(6) . . ?
C007 N004 Bi01 116.1(6) . . ?
C007 N004 Bi01 116.1(8) 2_655 . ?
C007 N004 C007 127.7(13) 2_655 . ?
Si03 N005 Bi01 117.3(6) . . ?
C00B N005 Bi01 111.6(7) . . ?
C00B N005 Si03 130.5(8) . . ?
N005 C00B C006 121.1(7) . . ?
N005 C00B C007 118.6(7) . . ?
C006 C00B C007 120.0 . . ?
C00B C006 H006 120.0 . . ?
C00B C006 C008 120.0 . . ?
C008 C006 H006 120.0 . . ?
C006 C008 Br02 120.3(4) . . ?
C006 C008 C00A 120.0 . . ?
C00A C008 Br02 119.7(4) . . ?
C008 C00A H00A 120.0 . . ?
C009 C00A C008 120.0 . . ?
C009 C00A H00A 120.0 . . ?
C00A C009 H009 120.0 . . ?
C007 C009 C00A 120.0 . . ?
C007 C009 H009 120.0 . . ?
C00B C007 N004 117.0(7) . . ?
C009 C007 N004 123.0(7) . . ?
C009 C007 C00B 120.0 . . ?
H00B C00C H00C 109.5 . . ?
H00B C00C H00D 109.5 . . ?
H00C C00C H00D 109.5 . . ?
C00E C00C H00B 109.5 . . ?
C00E C00C H00C 109.5 . . ?
C00E C00C H00D 109.5 . . ?
Si03 C00D H00E 106.1 . . ?
C00G C00D Si03 111.0(11) . . ?
C00G C00D H00E 106.1 . . ?
C00G C00D C00H 109.7(14) . . ?
C00H C00D Si03 117.2(13) . . ?
C00H C00D H00E 106.1 . . ?
Si03 C00E H00F 106.1 . . ?
C00C C00E Si03 111.3(9) . . ?
C00C C00E H00F 106.1 . . ?
C00C C00E C00J 111.0(11) . . ?
C00J C00E Si03 115.5(10) . . ?
C00J C00E H00F 106.1 . . ?
Si03 C00F H00G 107.6 . . ?
C00I C00F Si03 112.4(11) . . ?
C00I C00F H00G 107.6 . . ?
C00I C00F C00K 108.7(17) . . ?
C00K C00F Si03 112.8(12) . . ?
C00K C00F H00G 107.6 . . ?
C00D C00G H00H 109.5 . . ?
C00D C00G H00I 109.5 . . ?
C00D C00G H00J 109.5 . . ?
H00H C00G H00I 109.5 . . ?
H00H C00G H00J 109.5 . . ?
H00I C00G H00J 109.5 . . ?
C00D C00H H00K 109.5 . . ?
C00D C00H H00L 109.5 . . ?
C00D C00H H00M 109.5 . . ?
H00K C00H H00L 109.5 . . ?
H00K C00H H00M 109.5 . . ?
H00L C00H H00M 109.5 . . ?
C00F C00I H00N 109.5 . . ?
C00F C00I H00O 109.5 . . ?
C00F C00I H00P 109.5 . . ?
H00N C00I H00O 109.5 . . ?
H00N C00I H00P 109.5 . . ?
H00O C00I H00P 109.5 . . ?
C00E C00J H00Q 109.5 . . ?
C00E C00J H00R 109.5 . . ?
C00E C00J H00S 109.5 . . ?
H00Q C00J H00R 109.5 . . ?
H00Q C00J H00S 109.5 . . ?
H00R C00J H00S 109.5 . . ?
C00F C00K H00T 109.5 . . ?
C00F C00K H00U 109.5 . . ?
C00F C00K H00V 109.5 . . ?
H00T C00K H00U 109.5 . . ?
H00T C00K H00V 109.5 . . ?
H00U C00K H00V 109.5 . . ?

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
Bi01 N004 C007 C00B 15.5(5) . . . . ?
Bi01 N004 C007 C009 -164.6(3) . . . . ?
Bi01 N005 C00B C006 168.4(4) . . . . ?
Bi01 N005 C00B C007 -5.9(8) . . . . ?
Br02 C008 C00A C009 -178.4(5) . . . . ?
Si03 N005 C00B C006 -2.1(12) . . . . ?
Si03 N005 C00B C007 -176.4(6) . . . . ?
N005 Si03 C00D C00G -166.5(10) . . . . ?
N005 Si03 C00D C00H -39.4(13) . . . . ?
N005 C00B C006 C008 -174.2(8) . . . . ?
N005 C00B C007 N004 -5.8(7) . . . . ?
N005 C00B C007 C009 174.3(8) . . . . ?
C00B C006 C008 Br02 178.3(5) . . . . ?
C00B C006 C008 C00A 0.0 . . . . ?
C006 C00B C007 N004 179.9(6) . . . . ?
C006 C00B C007 C009 0.0 . . . . ?
C006 C008 C00A C009 0.0 . . . . ?
C008 C00A C009 C007 0.0 . . . . ?
C00A C009 C007 N004 -179.9(6) . . . . ?
C00A C009 C007 C00B 0.0 . . . . ?
C007 N004 C007 C00B -164.5(10) 2_655 . . . ?
C007 N004 C007 C009 15.4(6) 2_655 . . . ?
C007 C00B C006 C008 0.0 . . . . ?
C00D Si03 N005 Bi01 147.0(6) . . . . ?
C00D Si03 N005 C00B -42.9(11) . . . . ?
C00E Si03 N005 Bi01 24.8(7) . . . . ?
C00E Si03 N005 C00B -165.1(9) . . . . ?
C00E Si03 C00D C00G -49.2(13) . . . . ?
C00E Si03 C00D C00H 77.9(13) . . . . ?
C00F Si03 N005 Bi01 -89.5(7) . . . . ?
C00F Si03 N005 C00B 80.6(11) . . . . ?
C00F Si03 C00D C00G 69.4(13) . . . . ?
C00F Si03 C00D C00H -163.5(11) . . . . ?

# end Validation Reply Form
_olex2_submission_special_instructions 'No special instructions were received'
# start Validation Reply Form
_vrf_DIFMX02_final_a             
;
PROBLEM: The maximum difference density is > 0.1*ZMAX*0.75
RESPONSE: This arises from the high electron density near bismuth (0.89A away).
;
_vrf_PLAT082_final_a             
;
PROBLEM: High R1 Value ..................................       0.15 Report
RESPONSE: Crystal was poorly diffracting and data is only used for 
establishing connectivity. Structural parameters have not been discussed.
;
_vrf_PLAT084_final_a             
;
PROBLEM: High wR2 Value (i.e. > 0.25) ...................       0.41 Report
RESPONSE: Crystal was poorly diffracting and data is only used for 
establishing connectivity. Structural parameters have not been discussed.
;
_vrf_PLAT094_final_a             
;
PROBLEM: Ratio of Maximum / Minimum Residual Density ....       3.15 Report
RESPONSE: This arises from the very high electron density Bi and is expected. 
Several values for mu*r were tested and finally a value of mu*r=5 was used.
;
_vrf_PLAT097_final_a             
;
PROBLEM: Large Reported Max.  (Positive) Residual Density      10.67 eA-3  
RESPONSE: This arises from the very high electron density Bi and is expected. 
Several values for mu*r were tested and finally a value of mu*r=5 was used.
;
_vrf_PLAT342_final_a             
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.01658 Ang.  
RESPONSE: Crystal was poorly diffracting and data is only used for 
establishing connectivity. Structural parameters have not been discussed.
;
_vrf_PLAT410_final_a             
;
PROBLEM: Short Intra H...H Contact  H009     ..H009     .       1.75 Ang.  
RESPONSE: This is expected for an across-the-bay interaction where proximity is 
enforced due to the geometry.
;
_vrf_PLAT911_final_a             
;
PROBLEM: Missing FCF Refl Between Thmin & STh/L=    0.600         25 Report
RESPONSE: Crystal was poorly diffracting and data is only used for 
establishing connectivity. Structural parameters have not been discussed.
;
_vrf_PLAT925_final_a             
;
PROBLEM: The Reported and Calculated Rho(max) Differ by .       2.18 eA-3  
RESPONSE: Crystal was poorly diffracting and data is only used for 
establishing connectivity. Structural parameters have not been discussed.
;
_vrf_PLAT971_final_a             
;
PROBLEM: Check Calcd Resid. Dens.  1.02Ang From Bi01            9.02 eA-3  
RESPONSE: This arises from the very high electron density Bi and is expected. 
Several values for mu*r were tested and finally a value of mu*r=5 was used.
;
_vrf_PLAT972_final_a             
;
PROBLEM: Check Calcd Resid. Dens.  0.81Ang From Bi01           -3.95 eA-3  
RESPONSE: This arises from the very high electron density Bi and is expected. 
Several values for mu*r were tested and finally a value of mu*r=5 was used.
;
_vrf_PLAT973_final_a             
;
PROBLEM: Check Calcd Positive Resid. Density on      Bi01      12.85 eA-3  
RESPONSE: This arises from the very high electron density Bi and is expected. 
Several values for mu*r were tested and finally a value of mu*r=5 was used.
;
_vrf_PLAT977_final_a             
;
PROBLEM: Check Negative Difference Density on H009      .      -0.38 eA-3  
RESPONSE: AFIX137 was used for this Hydrogen as expected for sp3 methyl.
;
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_final_a_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2217277'
loop_
_audit_author_name
_audit_author_address
'Saurabh Chitnis'
;Dalhousie University
Canada
;
_audit_update_record             
;
2022-11-03 deposited with the CCDC.	2023-04-05 downloaded from the CCDC.
;
_audit_creation_date             2022-10-04
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C36 H48 Bi2 Br4 N6 Si4'
_chemical_formula_sum            'C36 H48 Bi2 Br4 N6 Si4'
_chemical_formula_weight         1414.76
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 -4.0111 8.9310 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.6763 1.2805 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.2541 0.3302 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.6987(8)
_cell_length_b                   11.0671(9)
_cell_length_c                   13.5493(12)
_cell_angle_alpha                109.747(3)
_cell_angle_beta                 92.089(3)
_cell_angle_gamma                104.352(3)
_cell_volume                     1314.52(19)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    9851
_cell_measurement_temperature    150.00
_cell_measurement_theta_max      72.30
_cell_measurement_theta_min      3.50
_shelx_estimated_absorpt_T_max   0.843
_shelx_estimated_absorpt_T_min   0.126
_exptl_absorpt_coefficient_mu    17.648
_exptl_absorpt_correction_T_max  0.7536
_exptl_absorpt_correction_T_min  0.3069
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.787
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             668
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.01
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0683
_diffrn_reflns_av_unetI/netI     0.0462
_diffrn_reflns_Laue_measured_fraction_full 0.982
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            24255
_diffrn_reflns_point_group_measured_fraction_full 0.982
_diffrn_reflns_point_group_measured_fraction_max 0.979
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         70.059
_diffrn_reflns_theta_min         3.496
_diffrn_ambient_temperature      150.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4304
_reflns_number_total             4889
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         4.287
_refine_diff_density_min         -3.116
_refine_diff_density_rms         0.282
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     241
_refine_ls_number_reflns         4889
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0756
_refine_ls_R_factor_gt           0.0660
_refine_ls_restrained_S_all      1.024
_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)+(0.0876P)²+33.5031P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1736
_refine_ls_wR_factor_ref         0.1840
_refine_special_details          ?
_olex2_refinement_description    
;
1.a Aromatic/amide H refined with riding coordinates:
 C101(H101), C103(H103), C104(H104), C201(H201), C203(H203), C204(H204)
1.b Idealised Me refined as rotating group:
 C10(H10A,H10B,H10C), C11(H11A,H11B,H11C), C12(H12A,H12B,H12C), C20(H20A,H20B,
 H20C), C21(H21A,H21B,H21C), C22(H22A,H22B,H22C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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
Bi01 Bi 0.66401(4) 0.56491(4) 0.60121(4) 0.0388(2) Uani 1 1 d . . . . .
Br01 Br -0.07814(14) 0.27766(15) 0.68916(12) 0.0521(4) Uani 1 1 d . . . . .
Br02 Br 0.73606(17) 1.24038(13) 0.93382(11) 0.0513(4) Uani 1 1 d . . . . .
Si01 Si 0.4557(3) 0.2347(3) 0.5350(3) 0.0344(7) Uani 1 1 d . . . . .
Si02 Si 0.9785(3) 0.8127(3) 0.7151(3) 0.0347(7) Uani 1 1 d . . . . .
N01 N 0.4157(11) 0.3879(9) 0.5394(9) 0.040(2) Uani 1 1 d . . . . .
N02 N 0.7926(10) 0.7672(9) 0.7055(8) 0.035(2) Uani 1 1 d . . . . .
N03 N 0.5147(10) 0.6382(10) 0.7024(8) 0.035(2) Uani 1 1 d . . . . .
C10 C 0.5015(16) 0.2495(16) 0.6716(11) 0.055(4) Uani 1 1 d . . . . .
H10A H 0.572364 0.335463 0.709359 0.082 Uiso 1 1 calc R U . . .
H10B H 0.541834 0.176694 0.671851 0.082 Uiso 1 1 calc R U . . .
H10C H 0.414834 0.244311 0.706750 0.082 Uiso 1 1 calc R U . . .
C11 C 0.6154(13) 0.2226(12) 0.4620(11) 0.040(3) Uani 1 1 d . . . . .
H11A H 0.627869 0.282987 0.422216 0.060 Uiso 1 1 calc R U . . .
H11B H 0.600147 0.130627 0.412957 0.060 Uiso 1 1 calc R U . . .
H11C H 0.701460 0.247803 0.512712 0.060 Uiso 1 1 calc R U . . .
C12 C 0.3082(14) 0.0781(12) 0.4702(10) 0.041(3) Uani 1 1 d . . . . .
H12A H 0.230782 0.075932 0.514566 0.061 Uiso 1 1 calc R U . . .
H12B H 0.345208 0.000726 0.460885 0.061 Uiso 1 1 calc R U . . .
H12C H 0.271081 0.075244 0.400926 0.061 Uiso 1 1 calc R U . . .
C20 C 1.0560(13) 0.9464(13) 0.6641(11) 0.043(3) Uani 1 1 d . . . . .
H20A H 1.022531 0.916026 0.588331 0.064 Uiso 1 1 calc R U . . .
H20B H 1.161034 0.968138 0.675069 0.064 Uiso 1 1 calc R U . . .
H20C H 1.025677 1.026091 0.701800 0.064 Uiso 1 1 calc R U . . .
C21 C 1.0291(14) 0.6614(14) 0.6332(13) 0.050(3) Uani 1 1 d . . . . .
H21A H 0.986347 0.586747 0.655904 0.075 Uiso 1 1 calc R U . . .
H21B H 1.133864 0.679580 0.641916 0.075 Uiso 1 1 calc R U . . .
H21C H 0.993753 0.638151 0.558585 0.075 Uiso 1 1 calc R U . . .
C22 C 1.0626(17) 0.8727(17) 0.8558(12) 0.056(4) Uani 1 1 d . . . . .
H22A H 1.014471 0.934893 0.900784 0.084 Uiso 1 1 calc R U . . .
H22B H 1.164627 0.918335 0.861472 0.084 Uiso 1 1 calc R U . . .
H22C H 1.052748 0.796270 0.878668 0.084 Uiso 1 1 calc R U . . .
C100 C 0.3300(12) 0.4302(11) 0.6217(10) 0.033(2) Uani 1 1 d . . . . .
C101 C 0.1892(12) 0.3507(12) 0.6180(10) 0.037(3) Uani 1 1 d . . . . .
H101 H 0.147975 0.273202 0.557232 0.045 Uiso 1 1 calc R U . . .
C102 C 0.1123(11) 0.3837(12) 0.7001(10) 0.036(3) Uani 1 1 d . . . . .
C103 C 0.1697(13) 0.4953(15) 0.7898(11) 0.049(3) Uani 1 1 d . . . . .
H103 H 0.119246 0.514589 0.849523 0.058 Uiso 1 1 calc R U . . .
C104 C 0.3039(14) 0.5790(14) 0.7904(11) 0.050(3) Uani 1 1 d . . . . .
H104 H 0.342729 0.657254 0.851104 0.060 Uiso 1 1 calc R U . . .
C105 C 0.3826(11) 0.5533(12) 0.7070(9) 0.031(2) Uani 1 1 d . . . . .
C200 C 0.7080(13) 0.8415(12) 0.7630(10) 0.038(3) Uani 1 1 d . . . . .
C201 C 0.7565(13) 0.9819(12) 0.8167(10) 0.038(3) Uani 1 1 d . . . . .
H201 H 0.854086 1.027941 0.819297 0.045 Uiso 1 1 calc R U . . .
C202 C 0.6626(14) 1.0521(12) 0.8652(10) 0.039(3) Uani 1 1 d . . . . .
C203 C 0.5213(14) 0.9917(14) 0.8628(11) 0.046(3) Uani 1 1 d . . . . .
H203 H 0.458392 1.042257 0.895596 0.055 Uiso 1 1 calc R U . . .
C204 C 0.4715(14) 0.8537(14) 0.8109(11) 0.052(4) Uani 1 1 d . . . . .
H204 H 0.373169 0.810357 0.809031 0.062 Uiso 1 1 calc R U . . .
C205 C 0.5611(12) 0.7773(12) 0.7619(10) 0.035(3) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
Bi01 N01 2.597(9) . ?
Bi01 N01 2.295(12) 2_666 ?
Bi01 N02 2.217(9) . ?
Bi01 N03 2.147(9) . ?
Br01 C102 1.897(10) . ?
Br02 C202 1.903(12) . ?
Si01 N01 1.813(11) . ?
Si01 C10 1.830(15) . ?
Si01 C11 1.876(12) . ?
Si01 C12 1.863(12) . ?
Si02 N02 1.735(10) . ?
Si02 C20 1.847(13) . ?
Si02 C21 1.862(14) . ?
Si02 C22 1.872(16) . ?
N01 C100 1.436(15) . ?
N02 C200 1.380(16) . ?
N03 C105 1.406(13) . ?
N03 C205 1.419(15) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C100 C101 1.418(14) . ?
C100 C105 1.414(17) . ?
C101 H101 0.9500 . ?
C101 C102 1.359(17) . ?
C102 C103 1.382(18) . ?
C103 H103 0.9500 . ?
C103 C104 1.397(17) . ?
C104 H104 0.9500 . ?
C104 C105 1.376(18) . ?
C200 C201 1.419(16) . ?
C200 C205 1.423(16) . ?
C201 H201 0.9500 . ?
C201 C202 1.384(18) . ?
C202 C203 1.362(18) . ?
C203 H203 0.9500 . ?
C203 C204 1.395(19) . ?
C204 H204 0.9500 . ?
C204 C205 1.392(18) . ?

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
N01 Bi01 N01 79.7(3) 2_666 . ?
N02 Bi01 N01 148.3(3) . . ?
N02 Bi01 N01 100.2(4) . 2_666 ?
N03 Bi01 N01 95.9(4) . 2_666 ?
N03 Bi01 N01 71.8(3) . . ?
N03 Bi01 N02 76.8(4) . . ?
N01 Si01 C10 107.4(6) . . ?
N01 Si01 C11 107.1(5) . . ?
N01 Si01 C12 115.8(5) . . ?
C10 Si01 C11 109.8(7) . . ?
C10 Si01 C12 108.0(7) . . ?
C12 Si01 C11 108.7(6) . . ?
N02 Si02 C20 114.9(5) . . ?
N02 Si02 C21 106.5(5) . . ?
N02 Si02 C22 111.1(6) . . ?
C20 Si02 C21 107.0(6) . . ?
C20 Si02 C22 106.4(7) . . ?
C21 Si02 C22 110.9(7) . . ?
Bi01 N01 Bi01 100.3(3) 2_666 . ?
Si01 N01 Bi01 103.5(5) . . ?
Si01 N01 Bi01 127.0(6) . 2_666 ?
C100 N01 Bi01 107.0(8) . 2_666 ?
C100 N01 Bi01 105.1(7) . . ?
C100 N01 Si01 111.3(8) . . ?
Si02 N02 Bi01 120.7(5) . . ?
C200 N02 Bi01 112.0(7) . . ?
C200 N02 Si02 127.1(8) . . ?
C105 N03 Bi01 121.7(8) . . ?
C105 N03 C205 124.1(10) . . ?
C205 N03 Bi01 114.3(7) . . ?
Si01 C10 H10A 109.5 . . ?
Si01 C10 H10B 109.5 . . ?
Si01 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
Si01 C11 H11A 109.5 . . ?
Si01 C11 H11B 109.5 . . ?
Si01 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
Si01 C12 H12A 109.5 . . ?
Si01 C12 H12B 109.5 . . ?
Si01 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
Si02 C20 H20A 109.5 . . ?
Si02 C20 H20B 109.5 . . ?
Si02 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
Si02 C21 H21A 109.5 . . ?
Si02 C21 H21B 109.5 . . ?
Si02 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
Si02 C22 H22A 109.5 . . ?
Si02 C22 H22B 109.5 . . ?
Si02 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C101 C100 N01 120.7(10) . . ?
C105 C100 N01 120.9(9) . . ?
C105 C100 C101 118.5(10) . . ?
C100 C101 H101 119.5 . . ?
C102 C101 C100 121.0(11) . . ?
C102 C101 H101 119.5 . . ?
C101 C102 Br01 119.4(9) . . ?
C101 C102 C103 120.8(10) . . ?
C103 C102 Br01 119.8(9) . . ?
C102 C103 H103 120.9 . . ?
C102 C103 C104 118.1(12) . . ?
C104 C103 H103 120.9 . . ?
C103 C104 H104 118.5 . . ?
C105 C104 C103 123.0(12) . . ?
C105 C104 H104 118.5 . . ?
N03 C105 C100 117.6(10) . . ?
C104 C105 N03 124.7(11) . . ?
C104 C105 C100 117.7(10) . . ?
N02 C200 C201 123.3(10) . . ?
N02 C200 C205 119.0(10) . . ?
C201 C200 C205 117.5(11) . . ?
C200 C201 H201 119.8 . . ?
C202 C201 C200 120.4(11) . . ?
C202 C201 H201 119.8 . . ?
C201 C202 Br02 117.6(9) . . ?
C203 C202 Br02 119.9(10) . . ?
C203 C202 C201 122.4(12) . . ?
C202 C203 H203 121.0 . . ?
C202 C203 C204 118.1(12) . . ?
C204 C203 H203 121.0 . . ?
C203 C204 H204 118.9 . . ?
C205 C204 C203 122.2(12) . . ?
C205 C204 H204 118.9 . . ?
N03 C205 C200 115.8(10) . . ?
C204 C205 N03 124.6(10) . . ?
C204 C205 C200 119.4(11) . . ?

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
Bi01 N01 C100 C101 78.6(12) 2_666 . . . ?
Bi01 N01 C100 C101 -175.4(9) . . . . ?
Bi01 N01 C100 C105 6.0(13) . . . . ?
Bi01 N01 C100 C105 -100.0(11) 2_666 . . . ?
Bi01 N02 C200 C201 -165.1(10) . . . . ?
Bi01 N02 C200 C205 9.4(15) . . . . ?
Bi01 N03 C105 C100 -19.4(15) . . . . ?
Bi01 N03 C105 C104 157.8(11) . . . . ?
Bi01 N03 C205 C200 -12.5(14) . . . . ?
Bi01 N03 C205 C204 162.7(12) . . . . ?
Br01 C102 C103 C104 -173.1(12) . . . . ?
Br02 C202 C203 C204 179.5(11) . . . . ?
Si01 N01 C100 C101 -64.0(14) . . . . ?
Si01 N01 C100 C105 117.5(10) . . . . ?
Si02 N02 C200 C201 19.5(19) . . . . ?
Si02 N02 C200 C205 -166.0(9) . . . . ?
N01 C100 C101 C102 173.9(12) . . . . ?
N01 C100 C105 N03 6.4(17) . . . . ?
N01 C100 C105 C104 -171.0(12) . . . . ?
N02 C200 C201 C202 174.3(12) . . . . ?
N02 C200 C205 N03 1.8(18) . . . . ?
N02 C200 C205 C204 -173.7(13) . . . . ?
C10 Si01 N01 Bi01 -175.8(7) . . . 2_666 ?
C10 Si01 N01 Bi01 69.9(6) . . . . ?
C10 Si01 N01 C100 -42.5(10) . . . . ?
C11 Si01 N01 Bi01 -47.9(6) . . . . ?
C11 Si01 N01 Bi01 66.4(7) . . . 2_666 ?
C11 Si01 N01 C100 -160.3(8) . . . . ?
C12 Si01 N01 Bi01 -55.0(8) . . . 2_666 ?
C12 Si01 N01 Bi01 -169.3(5) . . . . ?
C12 Si01 N01 C100 78.3(10) . . . . ?
C20 Si02 N02 Bi01 114.6(7) . . . . ?
C20 Si02 N02 C200 -70.4(12) . . . . ?
C21 Si02 N02 Bi01 -3.7(8) . . . . ?
C21 Si02 N02 C200 171.3(11) . . . . ?
C22 Si02 N02 Bi01 -124.6(7) . . . . ?
C22 Si02 N02 C200 50.4(13) . . . . ?
C100 C101 C102 Br01 177.8(9) . . . . ?
C100 C101 C102 C103 0(2) . . . . ?
C101 C100 C105 N03 -172.2(11) . . . . ?
C101 C100 C105 C104 10.5(18) . . . . ?
C101 C102 C103 C104 5(2) . . . . ?
C102 C103 C104 C105 -2(2) . . . . ?
C103 C104 C105 N03 176.8(14) . . . . ?
C103 C104 C105 C100 -6(2) . . . . ?
C105 N03 C205 C200 168.0(11) . . . . ?
C105 N03 C205 C204 -17(2) . . . . ?
C105 C100 C101 C102 -7.5(18) . . . . ?
C200 C201 C202 Br02 -179.2(10) . . . . ?
C200 C201 C202 C203 -1(2) . . . . ?
C201 C200 C205 N03 176.5(11) . . . . ?
C201 C200 C205 C204 1.1(19) . . . . ?
C201 C202 C203 C204 1(2) . . . . ?
C202 C203 C204 C205 0(2) . . . . ?
C203 C204 C205 N03 -175.9(13) . . . . ?
C203 C204 C205 C200 -1(2) . . . . ?
C205 N03 C105 C100 160.1(11) . . . . ?
C205 N03 C105 C104 -22.8(19) . . . . ?
C205 C200 C201 C202 -0.3(19) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.647 0.500 0.000 288.1 89.8 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
# end Validation Reply Form
_olex2_submission_special_instructions 'No special instructions were received'
_vrf_PLAT250_final_a             
;
PROBLEM: Large U3/U1 Ratio for Average U(i,j) Tensor ....        2.5 Note  
RESPONSE: The molecule forms a very weakly associated dimer along this axis.
;
_vrf_PLAT342_final_a             
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.01883 Ang.  
RESPONSE: A Cu source instrument was used and crystal was weakly diffracting.
;
_vrf_PLAT410_final_a             
;
PROBLEM: Short Intra H...H Contact  H104     ..H204     .       1.92 Ang.  
RESPONSE: A Cu source instrument was used and crystal was weakly diffracting.
;
_vrf_PLAT911_final_a             
;
PROBLEM: Missing FCF Refl Between Thmin & STh/L=    0.600         85 Report
RESPONSE: A Cu source instrument was used and crystal was weakly diffracting.
;
# start Validation Reply Form
_vrf_PLAT971_final_a             
;
PROBLEM: Check Calcd Resid. Dens.  0.91Ang From Bi01            4.44 eA-3  
RESPONSE: This arises from the very high electron density Bi and is expected. 
Several values for mu*r were tested and finally a value of mu*r=0.20 was used.
;
_vrf_PLAT972_final_a             
;
PROBLEM: Check Calcd Resid. Dens.  0.92Ang From Bi01           -3.16 eA-3  
RESPONSE: This arises from the very high electron density Bi and is expected. 
Several values for mu*r were tested and finally a value of mu*r=0.20 was used.
;
_vrf_PLAT973_final_a             
;
PROBLEM: Check Calcd Positive Resid. Density on      Bi01       2.40 eA-3  
RESPONSE: This arises from the very high electron density Bi and is expected. 
Several values for mu*r were tested and finally a value of mu*r=0.20 was used.
;
_vrf_PLAT977_final_a             
;
PROBLEM: Check Negative Difference Density on H11A      .      -0.51 eA-3  
RESPONSE: AFIX 137 was used, as expected for sp3 carbons.
;
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_mo_2022_08_10_jdm_sc_mm_14_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2217453'
loop_
_audit_author_name
_audit_author_address
'Tanner George'
;Saint Marys University
Canada
;
_audit_update_record             
;
2022-11-04 deposited with the CCDC.	2023-04-05 downloaded from the CCDC.
;
_audit_creation_date             2022-10-04
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C42 H54 Bi N3 O4 S2, C3 H3'
_chemical_formula_sum            'C45 H57 Bi N3 O4 S2'
_chemical_formula_weight         977.03
_chemical_melting_point          ?
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'
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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.0336(14)
_cell_length_b                   12.7111(18)
_cell_length_c                   17.108(2)
_cell_angle_alpha                81.082(6)
_cell_angle_beta                 79.522(5)
_cell_angle_gamma                65.058(5)
_cell_volume                     2131.0(5)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9397
_cell_measurement_temperature    150.00
_cell_measurement_theta_max      28.97
_cell_measurement_theta_min      2.25
_shelx_estimated_absorpt_T_max   0.882
_shelx_estimated_absorpt_T_min   0.426
_exptl_absorpt_coefficient_mu    4.280
_exptl_absorpt_correction_T_max  0.0219
_exptl_absorpt_correction_T_min  0.0044
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1425 before and 0.0764 after correction.
The Ratio of minimum to maximum transmission is 0.2009.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'dark violet'
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    violet
_exptl_crystal_density_diffrn    1.523
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             990
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.03
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0660
_diffrn_reflns_av_unetI/netI     0.0410
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            56400
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.731
_diffrn_reflns_theta_min         1.774
_diffrn_ambient_temperature      150.00
_diffrn_measurement_device       'κ--geometry diffractometer'
_diffrn_detector_type            'Bruker PHOTON III'
_diffrn_detector                 '100 \\times 140 mm^2^ CMOS sensor'
_diffrn_detector_area_resol_mean 7.3910
_diffrn_source_type              'Incoatec I\mS 3.0'
_diffrn_source_source            'microfocus sealed tube'
_diffrn_radiation_monochromator  'multilayer mirror'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7275
_reflns_number_total             9027
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40A (Bruker AXS Inc., 2018)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40A (Bruker AXS Inc., 2018)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         3.708
_refine_diff_density_min         -1.207
_refine_diff_density_rms         0.134
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.115
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     508
_refine_ls_number_reflns         9027
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0720
_refine_ls_R_factor_gt           0.0503
_refine_ls_restrained_S_all      1.115
_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)+(0.0458P)²+10.1146P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1146
_refine_ls_wR_factor_ref         0.1335
_refine_special_details          ?
_olex2_refinement_description    
;
1.a Ternary CH refined with riding coordinates:
 C19(H19), C22(H22), C25(H25), C34(H34), C37(H37), C40(H40)
1.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C8(H8), C9(H9), C10(H10), C11(H11), C15(H15),
 C17(H17), C30(H30), C32(H32), C43(H43), C44(H44), C45(H45)
1.c Idealised Me refined as rotating group:
 C20(H20A,H20B,H20C), C21(H21A,H21B,H21C), C23(H23A,H23B,H23C), C24(H24A,H24B,
 H24C), C26(H26A,H26B,H26C), C27(H27A,H27B,H27C), C35(H35A,H35B,H35C), C36(H36A,
 H36B,H36C), C38(H38A,H38B,H38C), C39(H39A,H39B,H39C), C41(H41A,H41B,H41C),
 C42(H42A,H42B,H42C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.60905(3) 0.77863(2) 0.44060(2) 0.04777(10) Uani 1 1 d . . . . .
S1 S 0.78039(17) 0.75160(15) 0.25774(10) 0.0448(4) Uani 1 1 d . . . . .
S2 S 0.36821(17) 0.81862(15) 0.59424(10) 0.0438(4) Uani 1 1 d . . . . .
O1 O 0.7712(5) 0.8533(4) 0.2060(3) 0.0532(12) Uani 1 1 d . . . . .
O2 O 0.6676(5) 0.7200(4) 0.2666(3) 0.0506(11) Uani 1 1 d . . . . .
O3 O 0.2714(5) 0.9350(4) 0.6018(3) 0.0517(12) Uani 1 1 d . . . . .
O4 O 0.3570(5) 0.7581(4) 0.5334(3) 0.0475(11) Uani 1 1 d . . . . .
N1 N 0.7378(5) 0.8335(5) 0.4926(3) 0.0418(12) Uani 1 1 d . . . . .
N2 N 0.7892(5) 0.7708(5) 0.3472(3) 0.0415(12) Uani 1 1 d . . . . .
N3 N 0.5192(6) 0.8156(5) 0.5713(3) 0.0434(12) Uani 1 1 d . . . . .
C1 C 0.8642(6) 0.8180(6) 0.4518(4) 0.0415(14) Uani 1 1 d . . . . .
C2 C 0.9691(7) 0.8193(6) 0.4854(4) 0.0464(15) Uani 1 1 d . . . . .
H2 H 0.956937 0.830126 0.540504 0.056 Uiso 1 1 calc R U . . .
C3 C 1.0900(7) 0.8053(7) 0.4399(5) 0.0537(18) Uani 1 1 d . . . . .
H3 H 1.161702 0.805024 0.463486 0.064 Uiso 1 1 calc R U . . .
C4 C 1.1072(7) 0.7914(6) 0.3597(5) 0.0527(17) Uani 1 1 d . . . . .
H4 H 1.188734 0.787403 0.327742 0.063 Uiso 1 1 calc R U . . .
C5 C 1.0094(7) 0.7835(6) 0.3253(5) 0.0504(16) Uani 1 1 d . . . . .
H5 H 1.024172 0.771932 0.270263 0.060 Uiso 1 1 calc R U . . .
C6 C 0.8879(6) 0.7922(6) 0.3710(4) 0.0425(14) Uani 1 1 d . . . . .
C7 C 0.6827(7) 0.8910(6) 0.5629(4) 0.0438(15) Uani 1 1 d . . . . .
C8 C 0.7276(7) 0.9672(6) 0.5876(4) 0.0486(16) Uani 1 1 d . . . . .
H8 H 0.800523 0.981897 0.556663 0.058 Uiso 1 1 calc R U . . .
C9 C 0.6652(8) 1.0209(7) 0.6572(5) 0.0533(17) Uani 1 1 d . . . . .
H9 H 0.696440 1.071579 0.674310 0.064 Uiso 1 1 calc R U . . .
C10 C 0.5579(7) 1.0014(6) 0.7020(4) 0.0509(17) Uani 1 1 d . . . . .
H10 H 0.519283 1.035116 0.751277 0.061 Uiso 1 1 calc R U . . .
C11 C 0.5074(7) 0.9344(6) 0.6759(4) 0.0477(16) Uani 1 1 d . . . . .
H11 H 0.430998 0.924613 0.706075 0.057 Uiso 1 1 calc R U . . .
C12 C 0.5660(7) 0.8795(6) 0.6056(4) 0.0455(15) Uani 1 1 d . . . . .
C13 C 0.9285(7) 0.6284(6) 0.2251(4) 0.0468(15) Uani 1 1 d . . . . .
C14 C 0.9520(7) 0.5199(6) 0.2691(4) 0.0465(15) Uani 1 1 d . . . . .
C15 C 1.0594(7) 0.4233(7) 0.2396(5) 0.0518(17) Uani 1 1 d . . . . .
H15 H 1.077899 0.350184 0.269903 0.062 Uiso 1 1 calc R U . . .
C16 C 1.1413(7) 0.4269(7) 0.1690(5) 0.0538(17) Uani 1 1 d . . . . .
C17 C 1.1171(8) 0.5342(7) 0.1295(5) 0.0554(18) Uani 1 1 d . . . . .
H17 H 1.173625 0.538514 0.081223 0.066 Uiso 1 1 calc R U . . .
C18 C 1.0155(8) 0.6377(7) 0.1552(4) 0.0511(17) Uani 1 1 d . . . . .
C19 C 1.0091(9) 0.7465(7) 0.1031(5) 0.062(2) Uani 1 1 d . . . . .
H19 H 0.946698 0.814306 0.133776 0.074 Uiso 1 1 calc R U . . .
C20 C 1.1431(9) 0.7571(8) 0.0818(6) 0.075(3) Uani 1 1 d . . . . .
H20A H 1.183690 0.745817 0.130500 0.113 Uiso 1 1 calc R U . . .
H20B H 1.128793 0.834701 0.055132 0.113 Uiso 1 1 calc R U . . .
H20C H 1.203423 0.697780 0.045921 0.113 Uiso 1 1 calc R U . . .
C21 C 0.9475(11) 0.7559(9) 0.0282(6) 0.082(3) Uani 1 1 d . . . . .
H21A H 1.004330 0.688992 -0.002417 0.122 Uiso 1 1 calc R U . . .
H21B H 0.941612 0.828017 -0.004499 0.122 Uiso 1 1 calc R U . . .
H21C H 0.857081 0.756885 0.043321 0.122 Uiso 1 1 calc R U . . .
C22 C 0.8704(7) 0.5000(6) 0.3473(4) 0.0477(16) Uani 1 1 d . . . . .
H22 H 0.783280 0.570257 0.353188 0.057 Uiso 1 1 calc R U . . .
C23 C 0.9450(9) 0.4871(7) 0.4175(5) 0.0584(19) Uani 1 1 d . . . . .
H23A H 1.030175 0.417822 0.413478 0.088 Uiso 1 1 calc R U . . .
H23B H 0.889154 0.478932 0.467589 0.088 Uiso 1 1 calc R U . . .
H23C H 0.963613 0.556237 0.416334 0.088 Uiso 1 1 calc R U . . .
C24 C 0.8380(8) 0.3950(6) 0.3508(5) 0.0529(18) Uani 1 1 d . . . . .
H24A H 0.799293 0.398743 0.302696 0.079 Uiso 1 1 calc R U . . .
H24B H 0.773053 0.394347 0.398040 0.079 Uiso 1 1 calc R U . . .
H24C H 0.920796 0.323913 0.353852 0.079 Uiso 1 1 calc R U . . .
C25 C 1.2538(8) 0.3196(7) 0.1352(5) 0.060(2) Uani 1 1 d . . . . .
H25 H 1.263054 0.337920 0.075968 0.072 Uiso 1 1 calc R U . . .
C26 C 1.3866(8) 0.3001(8) 0.1600(6) 0.071(2) Uani 1 1 d . . . . .
H26A H 1.405378 0.369566 0.142909 0.106 Uiso 1 1 calc R U . . .
H26B H 1.458648 0.233006 0.134924 0.106 Uiso 1 1 calc R U . . .
H26C H 1.382002 0.285041 0.218127 0.106 Uiso 1 1 calc R U . . .
C27 C 1.2256(10) 0.2137(8) 0.1498(6) 0.073(2) Uani 1 1 d . . . . .
H27A H 1.225854 0.186310 0.206532 0.110 Uiso 1 1 calc R U . . .
H27B H 1.295106 0.152801 0.118056 0.110 Uiso 1 1 calc R U . . .
H27C H 1.137083 0.232026 0.134311 0.110 Uiso 1 1 calc R U . . .
C28 C 0.3648(7) 0.7321(6) 0.6871(4) 0.0453(15) Uani 1 1 d . . . . .
C29 C 0.4579(7) 0.6146(6) 0.6902(4) 0.0442(15) Uani 1 1 d . . . . .
C30 C 0.4523(7) 0.5448(6) 0.7600(4) 0.0474(16) Uani 1 1 d . . . . .
H30 H 0.514216 0.465387 0.762649 0.057 Uiso 1 1 calc R U . . .
C31 C 0.3594(7) 0.5865(6) 0.8266(4) 0.0485(16) Uani 1 1 d . . . . .
C32 C 0.2714(8) 0.7005(7) 0.8210(4) 0.0523(17) Uani 1 1 d . . . . .
H32 H 0.207051 0.728998 0.866121 0.063 Uiso 1 1 calc R U . . .
C33 C 0.2694(7) 0.7781(6) 0.7536(4) 0.0458(15) Uani 1 1 d . . . . .
C34 C 0.1565(8) 0.8992(7) 0.7557(5) 0.0580(19) Uani 1 1 d . . . . .
H34 H 0.192343 0.955178 0.723785 0.070 Uiso 1 1 calc R U . . .
C35 C 0.1034(12) 0.9390(8) 0.8393(6) 0.088(3) Uani 1 1 d . . . . .
H35A H 0.050320 0.896360 0.868163 0.133 Uiso 1 1 calc R U . . .
H35B H 0.046340 1.022682 0.835744 0.133 Uiso 1 1 calc R U . . .
H35C H 0.179368 0.923655 0.867847 0.133 Uiso 1 1 calc R U . . .
C36 C 0.0399(8) 0.9036(8) 0.7156(7) 0.073(3) Uani 1 1 d . . . . .
H36A H 0.071948 0.887395 0.659632 0.110 Uiso 1 1 calc R U . . .
H36B H -0.033844 0.981243 0.718224 0.110 Uiso 1 1 calc R U . . .
H36C H 0.007412 0.845156 0.743384 0.110 Uiso 1 1 calc R U . . .
C37 C 0.5650(7) 0.5536(6) 0.6225(4) 0.0472(16) Uani 1 1 d . . . . .
H37 H 0.550682 0.609375 0.573536 0.057 Uiso 1 1 calc R U . . .
C38 C 0.7044(7) 0.5261(7) 0.6430(5) 0.061(2) Uani 1 1 d . . . . .
H38A H 0.710862 0.598667 0.649868 0.091 Uiso 1 1 calc R U . . .
H38B H 0.772915 0.487075 0.599729 0.091 Uiso 1 1 calc R U . . .
H38C H 0.719240 0.474997 0.692673 0.091 Uiso 1 1 calc R U . . .
C39 C 0.5516(8) 0.4469(7) 0.6044(5) 0.0580(19) Uani 1 1 d . . . . .
H39A H 0.571682 0.388204 0.650160 0.087 Uiso 1 1 calc R U . . .
H39B H 0.614984 0.414947 0.557299 0.087 Uiso 1 1 calc R U . . .
H39C H 0.459311 0.468068 0.593975 0.087 Uiso 1 1 calc R U . . .
C40 C 0.3476(9) 0.5091(7) 0.9007(5) 0.0570(19) Uani 1 1 d . . . . .
H40 H 0.311991 0.558953 0.946419 0.068 Uiso 1 1 calc R U . . .
C41 C 0.2450(11) 0.4612(9) 0.8955(5) 0.076(3) Uani 1 1 d . . . . .
H41A H 0.158391 0.525778 0.886942 0.113 Uiso 1 1 calc R U . . .
H41B H 0.233701 0.414565 0.945364 0.113 Uiso 1 1 calc R U . . .
H41C H 0.276421 0.412106 0.850898 0.113 Uiso 1 1 calc R U . . .
C42 C 0.4792(11) 0.4123(9) 0.9191(6) 0.085(3) Uani 1 1 d . . . . .
H42A H 0.509149 0.354119 0.880396 0.127 Uiso 1 1 calc R U . . .
H42B H 0.467096 0.375658 0.973020 0.127 Uiso 1 1 calc R U . . .
H42C H 0.547147 0.444015 0.915859 0.127 Uiso 1 1 calc R U . . .
C43 C 0.5916(12) 0.9886(10) 0.0474(7) 0.088(3) Uani 1 1 d . . . . .
H43 H 0.655928 0.981092 0.080354 0.105 Uiso 1 1 calc R U . . .
C44 C 0.5302(12) 0.9145(10) 0.0616(6) 0.086(3) Uani 1 1 d . . . . .
H44 H 0.551331 0.855171 0.104435 0.103 Uiso 1 1 calc R U . . .
C45 C 0.4379(12) 0.9243(10) 0.0148(7) 0.089(3) Uani 1 1 d . . . . .
H45 H 0.394291 0.872163 0.024628 0.107 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 N1 2.186(5) . ?
Bi1 N2 2.290(5) . ?
Bi1 N3 2.308(5) . ?
S1 O1 1.425(5) . ?
S1 O2 1.438(5) . ?
S1 N2 1.613(6) . ?
S1 C13 1.793(7) . ?
S2 O3 1.422(5) . ?
S2 O4 1.438(5) . ?
S2 N3 1.626(6) . ?
S2 C28 1.791(7) . ?
N1 C1 1.389(8) . ?
N1 C7 1.408(9) . ?
N2 C6 1.368(8) . ?
N3 C12 1.372(9) . ?
C1 C2 1.391(9) . ?
C1 C6 1.422(10) . ?
C2 H2 0.9500 . ?
C2 C3 1.373(10) . ?
C3 H3 0.9500 . ?
C3 C4 1.378(11) . ?
C4 H4 0.9500 . ?
C4 C5 1.365(10) . ?
C5 H5 0.9500 . ?
C5 C6 1.392(10) . ?
C7 C8 1.404(10) . ?
C7 C12 1.413(10) . ?
C8 H8 0.9500 . ?
C8 C9 1.384(10) . ?
C9 H9 0.9500 . ?
C9 C10 1.382(11) . ?
C10 H10 0.9500 . ?
C10 C11 1.358(10) . ?
C11 H11 0.9500 . ?
C11 C12 1.397(10) . ?
C13 C14 1.408(10) . ?
C13 C18 1.415(10) . ?
C14 C15 1.384(10) . ?
C14 C22 1.521(10) . ?
C15 H15 0.9500 . ?
C15 C16 1.377(11) . ?
C16 C17 1.364(11) . ?
C16 C25 1.513(11) . ?
C17 H17 0.9500 . ?
C17 C18 1.392(10) . ?
C18 C19 1.506(11) . ?
C19 H19 1.0000 . ?
C19 C20 1.514(12) . ?
C19 C21 1.523(13) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22 1.0000 . ?
C22 C23 1.527(10) . ?
C22 C24 1.510(9) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25 1.0000 . ?
C25 C26 1.508(11) . ?
C25 C27 1.480(12) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 C29 1.411(10) . ?
C28 C33 1.411(10) . ?
C29 C30 1.382(10) . ?
C29 C37 1.531(9) . ?
C30 H30 0.9500 . ?
C30 C31 1.390(10) . ?
C31 C32 1.362(10) . ?
C31 C40 1.501(10) . ?
C32 H32 0.9500 . ?
C32 C33 1.394(10) . ?
C33 C34 1.519(10) . ?
C34 H34 1.0000 . ?
C34 C35 1.522(12) . ?
C34 C36 1.542(12) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37 1.0000 . ?
C37 C38 1.522(10) . ?
C37 C39 1.509(10) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40 1.0000 . ?
C40 C41 1.516(12) . ?
C40 C42 1.504(12) . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43 0.9500 . ?
C43 C44 1.347(16) . ?
C43 C45 1.386(15) 2_675 ?
C44 H44 0.9500 . ?
C44 C45 1.361(15) . ?
C45 H45 0.9500 . ?

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
N1 Bi1 N2 71.6(2) . . ?
N1 Bi1 N3 71.3(2) . . ?
N2 Bi1 N3 142.8(2) . . ?
O1 S1 O2 116.2(3) . . ?
O1 S1 N2 109.8(3) . . ?
O1 S1 C13 110.3(3) . . ?
O2 S1 N2 104.1(3) . . ?
O2 S1 C13 107.5(3) . . ?
N2 S1 C13 108.6(3) . . ?
O3 S2 O4 117.0(3) . . ?
O3 S2 N3 110.4(3) . . ?
O3 S2 C28 110.1(3) . . ?
O4 S2 N3 103.9(3) . . ?
O4 S2 C28 107.5(3) . . ?
N3 S2 C28 107.5(3) . . ?
C1 N1 Bi1 118.7(4) . . ?
C1 N1 C7 123.7(5) . . ?
C7 N1 Bi1 117.5(4) . . ?
S1 N2 Bi1 116.3(3) . . ?
C6 N2 Bi1 117.1(4) . . ?
C6 N2 S1 126.4(5) . . ?
S2 N3 Bi1 113.5(3) . . ?
C12 N3 Bi1 115.7(4) . . ?
C12 N3 S2 124.1(5) . . ?
N1 C1 C2 124.8(6) . . ?
N1 C1 C6 116.3(5) . . ?
C2 C1 C6 118.8(6) . . ?
C1 C2 H2 119.7 . . ?
C3 C2 C1 120.6(7) . . ?
C3 C2 H2 119.7 . . ?
C2 C3 H3 120.1 . . ?
C2 C3 C4 119.8(7) . . ?
C4 C3 H3 120.1 . . ?
C3 C4 H4 119.3 . . ?
C5 C4 C3 121.4(7) . . ?
C5 C4 H4 119.3 . . ?
C4 C5 H5 120.0 . . ?
C4 C5 C6 120.0(7) . . ?
C6 C5 H5 120.0 . . ?
N2 C6 C1 114.9(6) . . ?
N2 C6 C5 126.0(6) . . ?
C5 C6 C1 118.9(6) . . ?
N1 C7 C12 116.5(6) . . ?
C8 C7 N1 124.2(6) . . ?
C8 C7 C12 119.0(6) . . ?
C7 C8 H8 120.2 . . ?
C9 C8 C7 119.6(7) . . ?
C9 C8 H8 120.2 . . ?
C8 C9 H9 119.7 . . ?
C10 C9 C8 120.7(7) . . ?
C10 C9 H9 119.7 . . ?
C9 C10 H10 119.9 . . ?
C11 C10 C9 120.3(7) . . ?
C11 C10 H10 119.9 . . ?
C10 C11 H11 119.5 . . ?
C10 C11 C12 121.1(7) . . ?
C12 C11 H11 119.5 . . ?
N3 C12 C7 115.0(6) . . ?
N3 C12 C11 126.1(6) . . ?
C11 C12 C7 118.9(6) . . ?
C14 C13 S1 117.8(5) . . ?
C14 C13 C18 120.7(7) . . ?
C18 C13 S1 121.5(6) . . ?
C13 C14 C22 125.4(6) . . ?
C15 C14 C13 117.6(7) . . ?
C15 C14 C22 117.0(7) . . ?
C14 C15 H15 118.1 . . ?
C16 C15 C14 123.8(7) . . ?
C16 C15 H15 118.1 . . ?
C15 C16 C25 123.4(7) . . ?
C17 C16 C15 116.5(7) . . ?
C17 C16 C25 120.1(7) . . ?
C16 C17 H17 117.7 . . ?
C16 C17 C18 124.5(7) . . ?
C18 C17 H17 117.7 . . ?
C13 C18 C19 127.8(7) . . ?
C17 C18 C13 116.6(7) . . ?
C17 C18 C19 115.6(7) . . ?
C18 C19 H19 107.1 . . ?
C18 C19 C20 114.2(7) . . ?
C18 C19 C21 110.1(7) . . ?
C20 C19 H19 107.1 . . ?
C20 C19 C21 110.8(8) . . ?
C21 C19 H19 107.1 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C14 C22 H22 108.0 . . ?
C14 C22 C23 110.3(6) . . ?
C23 C22 H22 108.0 . . ?
C24 C22 C14 113.3(6) . . ?
C24 C22 H22 108.0 . . ?
C24 C22 C23 109.3(6) . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C16 C25 H25 105.8 . . ?
C26 C25 C16 110.9(7) . . ?
C26 C25 H25 105.8 . . ?
C27 C25 C16 114.7(7) . . ?
C27 C25 H25 105.8 . . ?
C27 C25 C26 113.0(8) . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C29 C28 S2 117.2(5) . . ?
C29 C28 C33 121.3(6) . . ?
C33 C28 S2 121.5(5) . . ?
C28 C29 C37 126.6(6) . . ?
C30 C29 C28 118.1(6) . . ?
C30 C29 C37 115.3(6) . . ?
C29 C30 H30 118.8 . . ?
C29 C30 C31 122.4(7) . . ?
C31 C30 H30 118.8 . . ?
C30 C31 C40 122.4(7) . . ?
C32 C31 C30 117.6(7) . . ?
C32 C31 C40 119.9(7) . . ?
C31 C32 H32 117.8 . . ?
C31 C32 C33 124.5(7) . . ?
C33 C32 H32 117.8 . . ?
C28 C33 C34 126.4(7) . . ?
C32 C33 C28 116.2(7) . . ?
C32 C33 C34 117.1(7) . . ?
C33 C34 H34 107.9 . . ?
C33 C34 C35 113.8(7) . . ?
C33 C34 C36 109.6(6) . . ?
C35 C34 H34 107.9 . . ?
C35 C34 C36 109.7(8) . . ?
C36 C34 H34 107.9 . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C34 C36 H36A 109.5 . . ?
C34 C36 H36B 109.5 . . ?
C34 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C29 C37 H37 107.7 . . ?
C38 C37 C29 109.5(6) . . ?
C38 C37 H37 107.7 . . ?
C39 C37 C29 111.7(6) . . ?
C39 C37 H37 107.7 . . ?
C39 C37 C38 112.4(6) . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C37 C39 H39A 109.5 . . ?
C37 C39 H39B 109.5 . . ?
C37 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C31 C40 H40 107.2 . . ?
C31 C40 C41 109.9(7) . . ?
C31 C40 C42 114.2(7) . . ?
C41 C40 H40 107.2 . . ?
C42 C40 H40 107.2 . . ?
C42 C40 C41 110.8(8) . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C40 C42 H42A 109.5 . . ?
C40 C42 H42B 109.5 . . ?
C40 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C44 C43 H43 119.6 . . ?
C44 C43 C45 120.8(11) . 2_675 ?
C45 C43 H43 119.6 2_675 . ?
C43 C44 H44 119.9 . . ?
C43 C44 C45 120.2(11) . . ?
C45 C44 H44 119.9 . . ?
C43 C45 H45 120.5 2_675 . ?
C44 C45 C43 119.0(12) . 2_675 ?
C44 C45 H45 120.5 . . ?

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
_geom_hbond_publ_flag
C19 H19 O1 1.00 2.01 2.808(9) 135.3 . yes
C34 H34 O3 1.00 2.12 2.765(10) 120.5 . yes

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
Bi1 N1 C1 C2 -162.3(5) . . . . ?
Bi1 N1 C1 C6 13.9(8) . . . . ?
Bi1 N1 C7 C8 -155.7(6) . . . . ?
Bi1 N1 C7 C12 17.3(8) . . . . ?
Bi1 N2 C6 C1 -0.5(7) . . . . ?
Bi1 N2 C6 C5 175.1(5) . . . . ?
Bi1 N3 C12 C7 -13.5(8) . . . . ?
Bi1 N3 C12 C11 164.9(6) . . . . ?
S1 N2 C6 C1 173.7(5) . . . . ?
S1 N2 C6 C5 -10.7(10) . . . . ?
S1 C13 C14 C15 174.3(5) . . . . ?
S1 C13 C14 C22 -6.8(10) . . . . ?
S1 C13 C18 C17 -171.7(6) . . . . ?
S1 C13 C18 C19 6.2(11) . . . . ?
S2 N3 C12 C7 -162.7(5) . . . . ?
S2 N3 C12 C11 15.7(10) . . . . ?
S2 C28 C29 C30 -176.7(5) . . . . ?
S2 C28 C29 C37 1.8(9) . . . . ?
S2 C28 C33 C32 176.2(5) . . . . ?
S2 C28 C33 C34 3.2(10) . . . . ?
O1 S1 N2 Bi1 113.2(3) . . . . ?
O1 S1 N2 C6 -61.0(6) . . . . ?
O1 S1 C13 C14 -179.0(5) . . . . ?
O1 S1 C13 C18 -2.4(7) . . . . ?
O2 S1 N2 Bi1 -11.8(4) . . . . ?
O2 S1 N2 C6 173.9(6) . . . . ?
O2 S1 C13 C14 -51.4(6) . . . . ?
O2 S1 C13 C18 125.3(6) . . . . ?
O3 S2 N3 Bi1 -106.9(3) . . . . ?
O3 S2 N3 C12 42.8(6) . . . . ?
O3 S2 C28 C29 -178.3(5) . . . . ?
O3 S2 C28 C33 4.2(7) . . . . ?
O4 S2 N3 Bi1 19.2(4) . . . . ?
O4 S2 N3 C12 169.0(5) . . . . ?
O4 S2 C28 C29 53.3(6) . . . . ?
O4 S2 C28 C33 -124.3(6) . . . . ?
N1 C1 C2 C3 -178.8(7) . . . . ?
N1 C1 C6 N2 -8.3(9) . . . . ?
N1 C1 C6 C5 175.7(6) . . . . ?
N1 C7 C8 C9 179.0(7) . . . . ?
N1 C7 C12 N3 -1.7(9) . . . . ?
N1 C7 C12 C11 179.7(6) . . . . ?
N2 S1 C13 C14 60.6(6) . . . . ?
N2 S1 C13 C18 -122.7(6) . . . . ?
N3 S2 C28 C29 -58.0(6) . . . . ?
N3 S2 C28 C33 124.5(6) . . . . ?
C1 N1 C7 C8 19.1(10) . . . . ?
C1 N1 C7 C12 -167.8(6) . . . . ?
C1 C2 C3 C4 1.0(11) . . . . ?
C2 C1 C6 N2 168.1(6) . . . . ?
C2 C1 C6 C5 -7.9(10) . . . . ?
C2 C3 C4 C5 -4.5(11) . . . . ?
C3 C4 C5 C6 1.6(11) . . . . ?
C4 C5 C6 N2 -170.9(7) . . . . ?
C4 C5 C6 C1 4.6(10) . . . . ?
C6 C1 C2 C3 5.1(10) . . . . ?
C7 N1 C1 C2 22.9(10) . . . . ?
C7 N1 C1 C6 -160.9(6) . . . . ?
C7 C8 C9 C10 -0.9(11) . . . . ?
C8 C7 C12 N3 171.7(6) . . . . ?
C8 C7 C12 C11 -6.8(10) . . . . ?
C8 C9 C10 C11 -3.7(12) . . . . ?
C9 C10 C11 C12 2.9(11) . . . . ?
C10 C11 C12 N3 -176.0(7) . . . . ?
C10 C11 C12 C7 2.4(11) . . . . ?
C12 C7 C8 C9 6.1(10) . . . . ?
C13 S1 N2 Bi1 -126.1(3) . . . . ?
C13 S1 N2 C6 59.7(6) . . . . ?
C13 C14 C15 C16 -2.2(11) . . . . ?
C13 C14 C22 C23 -100.8(8) . . . . ?
C13 C14 C22 C24 136.4(7) . . . . ?
C13 C18 C19 C20 132.6(9) . . . . ?
C13 C18 C19 C21 -102.0(9) . . . . ?
C14 C13 C18 C17 4.9(11) . . . . ?
C14 C13 C18 C19 -177.2(7) . . . . ?
C14 C15 C16 C17 3.9(12) . . . . ?
C14 C15 C16 C25 -176.5(7) . . . . ?
C15 C14 C22 C23 78.1(8) . . . . ?
C15 C14 C22 C24 -44.7(9) . . . . ?
C15 C16 C17 C18 -1.1(12) . . . . ?
C15 C16 C25 C26 -94.3(10) . . . . ?
C15 C16 C25 C27 35.1(12) . . . . ?
C16 C17 C18 C13 -3.1(12) . . . . ?
C16 C17 C18 C19 178.7(8) . . . . ?
C17 C16 C25 C26 85.2(10) . . . . ?
C17 C16 C25 C27 -145.4(8) . . . . ?
C17 C18 C19 C20 -49.4(10) . . . . ?
C17 C18 C19 C21 75.9(9) . . . . ?
C18 C13 C14 C15 -2.4(10) . . . . ?
C18 C13 C14 C22 176.5(7) . . . . ?
C22 C14 C15 C16 178.9(7) . . . . ?
C25 C16 C17 C18 179.3(7) . . . . ?
C28 S2 N3 Bi1 132.9(3) . . . . ?
C28 S2 N3 C12 -77.3(6) . . . . ?
C28 C29 C30 C31 -0.3(11) . . . . ?
C28 C29 C37 C38 110.5(8) . . . . ?
C28 C29 C37 C39 -124.4(8) . . . . ?
C28 C33 C34 C35 -159.2(8) . . . . ?
C28 C33 C34 C36 77.6(9) . . . . ?
C29 C28 C33 C32 -1.2(10) . . . . ?
C29 C28 C33 C34 -174.2(7) . . . . ?
C29 C30 C31 C32 0.3(11) . . . . ?
C29 C30 C31 C40 176.2(7) . . . . ?
C30 C29 C37 C38 -71.0(8) . . . . ?
C30 C29 C37 C39 54.2(8) . . . . ?
C30 C31 C32 C33 -0.8(12) . . . . ?
C30 C31 C40 C41 -91.1(9) . . . . ?
C30 C31 C40 C42 34.0(11) . . . . ?
C31 C32 C33 C28 1.2(11) . . . . ?
C31 C32 C33 C34 174.9(7) . . . . ?
C32 C31 C40 C41 84.7(9) . . . . ?
C32 C31 C40 C42 -150.2(8) . . . . ?
C32 C33 C34 C35 27.8(10) . . . . ?
C32 C33 C34 C36 -95.4(8) . . . . ?
C33 C28 C29 C30 0.8(10) . . . . ?
C33 C28 C29 C37 179.3(6) . . . . ?
C37 C29 C30 C31 -179.0(6) . . . . ?
C40 C31 C32 C33 -176.7(7) . . . . ?
C43 C44 C45 C43 0.0(19) . . . 2_675 ?
C45 C43 C44 C45 0.0(19) 2_675 . . . ?

# end Validation Reply Form
_olex2_submission_special_instructions 'No special instructions were received'
# start Validation Reply Form
_vrf_PLAT971_mo_2022_08_10_jdm_sc_mm_14_0m_a 
;
PROBLEM: Check Calcd Resid. Dens.  1.07Ang From C24             2.96 eA-3  
RESPONSE: absorption correction with mu*r = 2, 5, 10, 20 were attempted to
resolve the residual electron density, with 5 being the most effective.
;
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_final
_database_code_depnum_ccdc_archive 'CCDC 2217278'
loop_
_audit_author_name
_audit_author_address
'Saurabh Chitnis'
;Dalhousie University
Canada
;
_audit_update_record             
;
2022-11-03 deposited with the CCDC.	2023-04-05 downloaded from the CCDC.
;
_audit_creation_date             2022-10-27
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C46 H68 Bi N5 O4 S2, 0.5(C6 H14)'
_chemical_formula_sum            'C49 H75 Bi N5 O4 S2'
_chemical_formula_weight         1071.24
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 -4.0111 8.9310 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           60
_space_group_name_H-M_alt        'P b c n'
_space_group_name_Hall           '-P 2n 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y+1/2, z+1/2'
'-x, y, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y-1/2, -z-1/2'
'x, -y, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   33.0206(10)
_cell_length_b                   10.3986(3)
_cell_length_c                   29.7870(9)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     10227.9(5)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9534
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      74.56
_cell_measurement_theta_min      5.00
_shelx_estimated_absorpt_T_max   0.925
_shelx_estimated_absorpt_T_min   0.384
_exptl_absorpt_coefficient_mu    7.882
_exptl_absorpt_correction_T_max  0.7538
_exptl_absorpt_correction_T_min  0.4259
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow-orange
_exptl_crystal_density_diffrn    1.391
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             4408
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.01
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0542
_diffrn_reflns_av_unetI/netI     0.0139
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       41
_diffrn_reflns_limit_h_min       -41
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            317789
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         74.667
_diffrn_reflns_theta_min         2.676
_diffrn_ambient_temperature      150.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9343
_reflns_number_total             10464
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         1.371
_refine_diff_density_min         -1.359
_refine_diff_density_rms         0.085
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.102
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     633
_refine_ls_number_reflns         10464
_refine_ls_number_restraints     114
_refine_ls_R_factor_all          0.0376
_refine_ls_R_factor_gt           0.0319
_refine_ls_restrained_S_all      1.100
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0230P)²+28.4942P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0695
_refine_ls_wR_factor_ref         0.0755
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 N03-H03 = N04-H04
 0.91 with sigma of 0.02
 C95A-C96A \\sim C95B-C96B \\sim C91A-C92A \\sim C91B-C92B
 with sigma of 0.02
 C92A-C93A \\sim C92B-C93B \\sim C94A-C95A \\sim C94B-C95B
 with sigma of 0.02
 C93A-C94A \\sim C93B-C94B
 with sigma of 0.02
 C16A-C103 \\sim C16B-C103
 with sigma of 0.02
 C17A-C18A \\sim C17B-C18B
 with sigma of 0.02
 C16A-C17A \\sim C16A-C18A \\sim C16B-C17B \\sim C16B-C18B
 with sigma of 0.02
 C26-C28A \\sim C26-C28B \\sim C26-C27
 with sigma of 0.02
3. Rigid bond restraints
 C26, C27
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
Uanis(C91A) = Uanis(C91B)
Uanis(C92A) = Uanis(C92B)
Uanis(C93A) = Uanis(C93B)
Uanis(C94A) = Uanis(C94B)
Uanis(C95A) = Uanis(C95B)
Uanis(C96A) = Uanis(C96B)
Uanis(C103) = Uanis(C203)
Uanis(C16A) = Uanis(C16B)
Uanis(C17A) = Uanis(C17B)
Uanis(C18A) = Uanis(C18B)
Uanis(C28A) = Uanis(C28B) = Uanis(C27)
5. Rigid body (RIGU) restrains
 C91A, C92A, C93A, C94A, C95A, C96A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C91B, C92B, C93B, C94B, C95B, C96B
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C16A, C17A, C18A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C16B, C17B, C18B
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C26, C27, C28A, C28B
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
6. Others
 Sof(C28B)=Sof(H28D)=Sof(H28E)=Sof(H28F)=1-FVAR(1)
 Sof(C28A)=Sof(H28A)=Sof(H28B)=Sof(H28C)=FVAR(1)
 Sof(C16B)=Sof(H16B)=Sof(C17B)=Sof(H17D)=Sof(H17E)=Sof(H17F)=Sof(C18B)=
 Sof(H18D)=Sof(H18E)=Sof(H18F)=1-FVAR(2)
 Sof(C16A)=Sof(H16A)=Sof(C17A)=Sof(H17A)=Sof(H17B)=Sof(H17C)=Sof(C18A)=
 Sof(H18A)=Sof(H18B)=Sof(H18C)=FVAR(2)
 Sof(C91B)=Sof(H91D)=Sof(H91E)=Sof(H91F)=Sof(C92B)=Sof(H92C)=Sof(H92D)=
 Sof(C93B)=Sof(H93C)=Sof(H93D)=Sof(C94B)=Sof(H94C)=Sof(H94D)=Sof(C95B)=
 Sof(H95C)=Sof(H95D)=Sof(C96B)=Sof(H96D)=Sof(H93E)=Sof(H96E)=0.5*(1-FVAR(4))
 Sof(C91A)=Sof(H91A)=Sof(H91B)=Sof(H91C)=Sof(C92A)=Sof(H92A)=Sof(H92B)=
 Sof(C93A)=Sof(H93A)=Sof(H93B)=Sof(C94A)=Sof(H94A)=Sof(H94B)=Sof(C95A)=
 Sof(H95A)=Sof(H95B)=Sof(C96A)=Sof(H96A)=Sof(H96B)=Sof(H96C)=0.5*FVAR(4)
7.a Ternary CH refined with riding coordinates:
 C13(H13), C20(H20), C23(H23), C10(H10), C16A(H16A), C16B(H16B)
7.b Secondary CH2 refined with riding coordinates:
 C92A(H92A,H92B), C93A(H93A,H93B), C94A(H94A,H94B), C95A(H95A,H95B), C92B(H92C,
 H92D), C93B(H93C,H93D), C94B(H94C,H94D), C95B(H95C,H95D)
7.c Aromatic/amide H refined with riding coordinates:
 C301(H301), C202(H202), C304(H304), C303(H303), C102(H102), C402(H402),
 C405(H405), C302(H302), C204(H204), C403(H403), C404(H404), C104(H104)
7.d Idealised Me refined as rotating group:
 C22(H22A,H22B,H22C), C21(H21A,H21B,H21C), C14(H14A,H14B,H14C), C15(H15A,H15B,
 H15C), C2(H2A,H2B,H2C), C11(H11A,H11B,H11C), C4(H4A,H4B,H4C), C3(H3A,H3B,H3C),
 C24(H24A,H24B,H24C), C25(H25A,H25B,H25C), C12(H12A,H12B,H12C), C5(H5A,H5B,H5C),
  C27(H27A,H27B,H27C), C28A(H28A,H28B,H28C), C28B(H28D,H28E,H28F), C17A(H17A,
 H17B,H17C), C18A(H18A,H18B,H18C), C17B(H17D,H17E,H17F), C18B(H18D,H18E,H18F),
 C91A(H91A,H91B,H91C), C96A(H96A,H96B,H96C), C91B(H91D,H91E,H91F), C96B(H96D,
 H93E,H96E)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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 0.14429(2) 0.97566(2) 0.08195(2) 0.02995(5) Uani 1 1 d . . . . .
C205 C 0.14634(10) 1.3007(4) 0.24826(12) 0.0376(8) Uani 1 1 d . . . . .
C301 C 0.02599(10) 1.1705(4) 0.08550(12) 0.0375(8) Uani 1 1 d . . . . .
H301 H 0.010255 1.132406 0.062339 0.045 Uiso 1 1 calc R U . . .
C202 C 0.20595(11) 1.4564(4) 0.20913(12) 0.0388(8) Uani 1 1 d . . . . .
H202 H 0.225615 1.510937 0.195724 0.047 Uiso 1 1 calc R U . . .
C305 C 0.08945(10) 1.1927(3) 0.12514(11) 0.0334(7) Uani 1 1 d . . . . .
C200 C 0.16235(10) 1.2720(3) 0.20520(11) 0.0336(7) Uani 1 1 d . . . . .
C203 C 0.19264(16) 1.4838(4) 0.25213(14) 0.0567(8) Uani 1 1 d . . . . .
C300 C 0.06733(10) 1.1422(3) 0.08838(11) 0.0319(7) Uani 1 1 d . . . . .
C304 C 0.07036(11) 1.2770(4) 0.15493(13) 0.0414(8) Uani 1 1 d . . . . .
H304 H 0.085441 1.313632 0.178897 0.050 Uiso 1 1 calc R U . . .
C22 C 0.25361(11) 1.3070(4) 0.13836(13) 0.0459(9) Uani 1 1 d . . . . .
H22A H 0.267909 1.378357 0.152856 0.069 Uiso 1 1 calc R U . . .
H22B H 0.263582 1.296627 0.107586 0.069 Uiso 1 1 calc R U . . .
H22C H 0.258445 1.227578 0.155262 0.069 Uiso 1 1 calc R U . . .
C100 C 0.14421(11) 0.6393(3) -0.03126(12) 0.0361(8) Uani 1 1 d . . . . .
C303 C 0.02980(12) 1.3080(4) 0.15006(14) 0.0493(10) Uani 1 1 d . . . . .
H303 H 0.017341 1.366749 0.170186 0.059 Uiso 1 1 calc R U . . .
C13 C 0.21330(13) 0.6386(4) -0.07420(12) 0.0449(9) Uani 1 1 d . . . . .
H13 H 0.221484 0.696440 -0.048947 0.054 Uiso 1 1 calc R U . . .
C21 C 0.19896(15) 1.4546(4) 0.10918(13) 0.0524(10) Uani 1 1 d . . . . .
H21A H 0.169668 1.469607 0.108861 0.079 Uiso 1 1 calc R U . . .
H21B H 0.208567 1.441034 0.078406 0.079 Uiso 1 1 calc R U . . .
H21C H 0.212685 1.529407 0.122154 0.079 Uiso 1 1 calc R U . . .
C20 C 0.20828(11) 1.3355(3) 0.13740(11) 0.0357(7) Uani 1 1 d . . . . .
H20 H 0.194276 1.260400 0.123324 0.043 Uiso 1 1 calc R U . . .
C101 C 0.10774(12) 0.5756(4) -0.02096(13) 0.0435(8) Uani 1 1 d . . . . .
C201 C 0.19157(10) 1.3520(3) 0.18495(11) 0.0344(7) Uani 1 1 d . . . . .
C14 C 0.21654(14) 0.7152(4) -0.11771(13) 0.0515(10) Uani 1 1 d . . . . .
H14A H 0.208273 0.660885 -0.143000 0.077 Uiso 1 1 calc R U . . .
H14B H 0.244611 0.743147 -0.122045 0.077 Uiso 1 1 calc R U . . .
H14C H 0.198826 0.790618 -0.116063 0.077 Uiso 1 1 calc R U . . .
C15 C 0.24291(19) 0.5250(5) -0.07528(18) 0.0765(17) Uani 1 1 d . . . . .
H15A H 0.239453 0.472994 -0.048112 0.115 Uiso 1 1 calc R U . . .
H15B H 0.270745 0.557444 -0.076642 0.115 Uiso 1 1 calc R U . . .
H15C H 0.237444 0.471929 -0.101790 0.115 Uiso 1 1 calc R U . . .
C102 C 0.09634(18) 0.4740(4) -0.04841(16) 0.0647(13) Uani 1 1 d . . . . .
H102 H 0.071312 0.432169 -0.042567 0.078 Uiso 1 1 calc R U . . .
C105 C 0.17037(13) 0.5935(3) -0.06528(12) 0.0416(8) Uani 1 1 d . . . . .
C103 C 0.11975(16) 0.4307(5) -0.08393(13) 0.0567(8) Uani 1 1 d D . . . .
S01 S 0.15977(2) 0.78302(9) -0.00209(3) 0.03913(19) Uani 1 1 d . . . . .
S02 S 0.15035(3) 1.12451(8) 0.17659(3) 0.03387(17) Uani 1 1 d . . . . .
N1 N 0.08798(8) 1.0596(3) 0.05895(9) 0.0303(6) Uani 1 1 d . . . . .
O02 O 0.17983(8) 0.8628(3) -0.03472(11) 0.0538(7) Uani 1 1 d . . . . .
O03 O 0.12380(9) 1.0485(3) 0.20403(9) 0.0474(6) Uani 1 1 d . . . . .
O04 O 0.18899(8) 1.0655(2) 0.16570(8) 0.0412(6) Uani 1 1 d . . . . .
N01 N 0.12188(8) 0.8589(3) 0.01874(10) 0.0334(6) Uani 1 1 d . . . . .
N02 N 0.13018(8) 1.1546(3) 0.12848(9) 0.0325(6) Uani 1 1 d . . . . .
N03 N 0.10077(11) 0.8440(3) 0.13612(12) 0.0481(8) Uani 1 1 d D . . . .
H03 H 0.0975(14) 0.894(4) 0.1607(10) 0.056(13) Uiso 1 1 d D . . . .
N04 N 0.17840(9) 1.1116(3) 0.02208(10) 0.0397(7) Uani 1 1 d D . . . .
H04 H 0.1758(12) 1.064(3) -0.0033(9) 0.041(11) Uiso 1 1 d D . . . .
O01 O 0.18316(9) 0.7437(3) 0.03647(11) 0.0607(9) Uani 1 1 d . . . . .
C400 C 0.07713(9) 1.0389(3) 0.01407(11) 0.0294(6) Uani 1 1 d . . . . .
C401 C 0.09622(9) 0.9353(3) -0.00840(11) 0.0306(7) Uani 1 1 d . . . . .
C402 C 0.08881(10) 0.9149(3) -0.05402(12) 0.0346(7) Uani 1 1 d . . . . .
H402 H 0.102054 0.846229 -0.069065 0.042 Uiso 1 1 calc R U . . .
C405 C 0.05102(10) 1.1176(3) -0.01083(12) 0.0349(7) Uani 1 1 d . . . . .
H405 H 0.038305 1.188677 0.003439 0.042 Uiso 1 1 calc R U . . .
C2 C 0.16129(14) 1.2391(4) 0.01512(16) 0.0537(10) Uani 1 1 d . . . . .
H2A H 0.160880 1.285895 0.043682 0.080 Uiso 1 1 calc R U . . .
H2B H 0.133600 1.231033 0.003618 0.080 Uiso 1 1 calc R U . . .
H2C H 0.177873 1.286329 -0.006634 0.080 Uiso 1 1 calc R U . . .
C23 C 0.20953(14) 1.5986(4) 0.27787(13) 0.0509(10) Uani 1 1 d . . . . .
H23 H 0.200033 1.590650 0.309625 0.061 Uiso 1 1 calc R U . . .
C302 C 0.00757(11) 1.2530(4) 0.11582(14) 0.0469(9) Uani 1 1 d . . . . .
H302 H -0.020470 1.271833 0.113012 0.056 Uiso 1 1 calc R U . . .
C204 C 0.16278(11) 1.4065(4) 0.27027(12) 0.0411(8) Uani 1 1 d . . . . .
H204 H 0.152940 1.426756 0.299391 0.049 Uiso 1 1 calc R U . . .
C403 C 0.06256(11) 0.9930(4) -0.07759(12) 0.0390(8) Uani 1 1 d . . . . .
H403 H 0.057647 0.977807 -0.108557 0.047 Uiso 1 1 calc R U . . .
C404 C 0.04338(11) 1.0941(4) -0.05574(13) 0.0403(8) Uani 1 1 d . . . . .
H404 H 0.024936 1.147256 -0.071706 0.048 Uiso 1 1 calc R U . . .
C10 C 0.08091(12) 0.6004(4) 0.01957(15) 0.0461(9) Uani 1 1 d . . . . .
H10 H 0.093841 0.669989 0.037782 0.055 Uiso 1 1 calc R U . . .
C11 C 0.07780(15) 0.4808(4) 0.04913(16) 0.0559(11) Uani 1 1 d . . . . .
H11A H 0.064141 0.412082 0.032485 0.084 Uiso 1 1 calc R U . . .
H11B H 0.062234 0.501288 0.076214 0.084 Uiso 1 1 calc R U . . .
H11C H 0.105032 0.452406 0.057656 0.084 Uiso 1 1 calc R U . . .
C4 C 0.05909(13) 0.8212(5) 0.12126(17) 0.0590(11) Uani 1 1 d . . . . .
H4A H 0.059340 0.784898 0.090905 0.088 Uiso 1 1 calc R U . . .
H4B H 0.044173 0.902675 0.121125 0.088 Uiso 1 1 calc R U . . .
H4C H 0.045881 0.760762 0.141825 0.088 Uiso 1 1 calc R U . . .
C3 C 0.22142(12) 1.1144(5) 0.03470(15) 0.0568(11) Uani 1 1 d . . . . .
H3A H 0.236179 1.171350 0.014220 0.085 Uiso 1 1 calc R U . . .
H3B H 0.232669 1.027354 0.032779 0.085 Uiso 1 1 calc R U . . .
H3C H 0.224100 1.146319 0.065512 0.085 Uiso 1 1 calc R U . . .
C104 C 0.1563(2) 0.4909(5) -0.09118(15) 0.0696(15) Uani 1 1 d . . . . .
H104 H 0.172891 0.461052 -0.115086 0.084 Uiso 1 1 calc R U . . .
C24 C 0.25522(16) 1.5997(6) 0.27879(17) 0.0811(18) Uani 1 1 d . . . . .
H24A H 0.265610 1.603586 0.248004 0.122 Uiso 1 1 calc R U . . .
H24B H 0.265063 1.521208 0.293381 0.122 Uiso 1 1 calc R U . . .
H24C H 0.264653 1.674971 0.295588 0.122 Uiso 1 1 calc R U . . .
C25 C 0.1925(2) 1.7246(5) 0.25935(16) 0.0746(16) Uani 1 1 d . . . . .
H25A H 0.202815 1.796705 0.277187 0.112 Uiso 1 1 calc R U . . .
H25B H 0.162893 1.722846 0.260967 0.112 Uiso 1 1 calc R U . . .
H25C H 0.200986 1.734930 0.228021 0.112 Uiso 1 1 calc R U . . .
C12 C 0.03862(14) 0.6458(5) 0.0065(2) 0.0720(15) Uani 1 1 d . . . . .
H12A H 0.040553 0.728478 -0.009125 0.108 Uiso 1 1 calc R U . . .
H12B H 0.022114 0.656034 0.033643 0.108 Uiso 1 1 calc R U . . .
H12C H 0.026015 0.582152 -0.013289 0.108 Uiso 1 1 calc R U . . .
C5 C 0.12326(17) 0.7250(5) 0.1450(2) 0.0725(15) Uani 1 1 d . . . . .
H5A H 0.108407 0.672934 0.166946 0.109 Uiso 1 1 calc R U . . .
H5B H 0.150071 0.746255 0.157045 0.109 Uiso 1 1 calc R U . . .
H5C H 0.126332 0.676449 0.117045 0.109 Uiso 1 1 calc R U . . .
C26 C 0.11259(13) 1.2270(5) 0.27261(14) 0.0539(10) Uani 1 1 d D U . . .
C27 C 0.13023(16) 1.1251(6) 0.30395(16) 0.0719(12) Uani 1 1 d D U . . .
H27A H 0.148954 1.070064 0.287147 0.108 Uiso 1 1 calc R U . . .
H27B H 0.108243 1.072543 0.316284 0.108 Uiso 1 1 calc R U . . .
H27C H 0.144800 1.167284 0.328540 0.108 Uiso 1 1 calc R U . . .
C28A C 0.0814(4) 1.3292(15) 0.2891(7) 0.0719(12) Uani 0.45(3) 1 d D . P A 1
H28A H 0.092853 1.376824 0.314474 0.108 Uiso 0.45(3) 1 calc R U P A 1
H28B H 0.056459 1.286089 0.298491 0.108 Uiso 0.45(3) 1 calc R U P A 1
H28C H 0.075396 1.389088 0.264537 0.108 Uiso 0.45(3) 1 calc R U P A 1
C28B C 0.0867(4) 1.3030(14) 0.3045(5) 0.0719(12) Uani 0.55(3) 1 d D . P A 2
H28D H 0.102560 1.325741 0.331156 0.108 Uiso 0.55(3) 1 calc R U P A 2
H28E H 0.063262 1.251046 0.313587 0.108 Uiso 0.55(3) 1 calc R U P A 2
H28F H 0.077235 1.381562 0.289701 0.108 Uiso 0.55(3) 1 calc R U P A 2
C16A C 0.1146(3) 0.2985(8) -0.1099(3) 0.078(2) Uani 0.601(6) 1 d D . P B 1
H16A H 0.093078 0.249774 -0.093541 0.094 Uiso 0.601(6) 1 calc R U P B 1
C17A C 0.1487(4) 0.2086(9) -0.1157(4) 0.102(3) Uani 0.601(6) 1 d D . P B 1
H17A H 0.139164 0.130357 -0.130635 0.153 Uiso 0.601(6) 1 calc R U P B 1
H17B H 0.159929 0.186318 -0.086195 0.153 Uiso 0.601(6) 1 calc R U P B 1
H17C H 0.169793 0.249237 -0.133991 0.153 Uiso 0.601(6) 1 calc R U P B 1
C18A C 0.0960(4) 0.3405(11) -0.1537(4) 0.101(3) Uani 0.601(6) 1 d D . P B 1
H18A H 0.116081 0.388689 -0.171135 0.152 Uiso 0.601(6) 1 calc R U P B 1
H18B H 0.072543 0.395388 -0.147650 0.152 Uiso 0.601(6) 1 calc R U P B 1
H18C H 0.087418 0.264598 -0.170669 0.152 Uiso 0.601(6) 1 calc R U P B 1
C16B C 0.0918(4) 0.3389(15) -0.1138(5) 0.078(2) Uani 0.399(6) 1 d D . P B 2
H16B H 0.084908 0.268148 -0.092361 0.094 Uiso 0.399(6) 1 calc R U P B 2
C17B C 0.1194(6) 0.2759(14) -0.1447(6) 0.102(3) Uani 0.399(6) 1 d D . P B 2
H17D H 0.105300 0.205148 -0.159864 0.153 Uiso 0.399(6) 1 calc R U P B 2
H17E H 0.142637 0.241904 -0.128106 0.153 Uiso 0.399(6) 1 calc R U P B 2
H17F H 0.128795 0.338136 -0.167124 0.153 Uiso 0.399(6) 1 calc R U P B 2
C18B C 0.0517(5) 0.3756(15) -0.1316(6) 0.101(3) Uani 0.399(6) 1 d D . P B 2
H18D H 0.054379 0.453383 -0.150004 0.152 Uiso 0.399(6) 1 calc R U P B 2
H18E H 0.033129 0.392435 -0.106659 0.152 Uiso 0.399(6) 1 calc R U P B 2
H18F H 0.040981 0.305482 -0.150124 0.152 Uiso 0.399(6) 1 calc R U P B 2
C91A C 0.0007(13) 1.021(4) 0.2188(12) 0.120(7) Uani 0.267(8) 1 d D . P C -1
H91A H -0.012270 0.975598 0.193816 0.180 Uiso 0.267(8) 1 calc R U P C -1
H91B H 0.029367 0.996545 0.220321 0.180 Uiso 0.267(8) 1 calc R U P C -1
H91C H -0.001455 1.113950 0.214064 0.180 Uiso 0.267(8) 1 calc R U P C -1
C92A C -0.0178(10) 0.989(4) 0.2576(15) 0.136(8) Uani 0.267(8) 1 d D . P C -1
H92A H -0.044859 0.951081 0.252166 0.163 Uiso 0.267(8) 1 calc R U P C -1
H92B H -0.020558 1.064139 0.277774 0.163 Uiso 0.267(8) 1 calc R U P C -1
C93A C 0.0148(14) 0.878(5) 0.2790(15) 0.158(11) Uani 0.267(8) 1 d D . P C -1
H93A H 0.037106 0.923356 0.294792 0.189 Uiso 0.267(8) 1 calc R U P C -1
H93B H 0.000416 0.824341 0.301228 0.189 Uiso 0.267(8) 1 calc R U P C -1
C94A C 0.029(2) 0.812(5) 0.250(2) 0.183(13) Uani 0.267(8) 1 d D . P C -1
H94A H 0.055061 0.853619 0.244948 0.220 Uiso 0.267(8) 1 calc R U P C -1
H94B H 0.011792 0.836516 0.224241 0.220 Uiso 0.267(8) 1 calc R U P C -1
C95A C 0.0395(17) 0.655(5) 0.238(2) 0.202(16) Uani 0.267(8) 1 d D . P C -1
H95A H 0.051616 0.650954 0.207709 0.242 Uiso 0.267(8) 1 calc R U P C -1
H95B H 0.059835 0.623136 0.259747 0.242 Uiso 0.267(8) 1 calc R U P C -1
C96A C 0.007(2) 0.579(5) 0.239(2) 0.189(16) Uani 0.267(8) 1 d D . P C -1
H96A H -0.009363 0.591582 0.212153 0.284 Uiso 0.267(8) 1 calc R U P C -1
H96B H -0.009722 0.601219 0.265772 0.284 Uiso 0.267(8) 1 calc R U P C -1
H96C H 0.015266 0.489143 0.241516 0.284 Uiso 0.267(8) 1 calc R U P C -1
C91B C 0.004(2) 1.080(3) 0.256(2) 0.120(7) Uani 0.233(8) 1 d D . P C -2
H91D H 0.005765 1.050417 0.224625 0.180 Uiso 0.233(8) 1 calc R U P C -2
H91E H 0.017837 1.163029 0.258711 0.180 Uiso 0.233(8) 1 calc R U P C -2
H91F H -0.024182 1.088313 0.264741 0.180 Uiso 0.233(8) 1 calc R U P C -2
C92B C 0.0226(13) 0.993(4) 0.2827(14) 0.136(8) Uani 0.233(8) 1 d D . P C -2
H92C H 0.003378 0.954899 0.304352 0.163 Uiso 0.233(8) 1 calc R U P C -2
H92D H 0.045541 1.032216 0.299224 0.163 Uiso 0.233(8) 1 calc R U P C -2
C93B C 0.0389(16) 0.883(5) 0.2449(18) 0.158(11) Uani 0.233(8) 1 d D . P C -2
H93C H 0.014531 0.868898 0.226182 0.189 Uiso 0.233(8) 1 calc R U P C -2
H93D H 0.057417 0.934119 0.225729 0.189 Uiso 0.233(8) 1 calc R U P C -2
C94B C 0.0543(18) 0.781(6) 0.245(2) 0.183(13) Uani 0.233(8) 1 d D . P C -2
H94C H 0.069316 0.762429 0.273025 0.220 Uiso 0.233(8) 1 calc R U P C -2
H94D H 0.071895 0.766026 0.218516 0.220 Uiso 0.233(8) 1 calc R U P C -2
C95B C 0.009(2) 0.702(6) 0.242(3) 0.202(16) Uani 0.233(8) 1 d D . P C -2
H95C H 0.006321 0.643586 0.215729 0.242 Uiso 0.233(8) 1 calc R U P C -2
H95D H -0.000315 0.663387 0.270092 0.242 Uiso 0.233(8) 1 calc R U P C -2
C96B C -0.002(4) 0.826(7) 0.235(2) 0.189(16) Uani 0.233(8) 1 d D . P C -2
H96D H -0.018004 0.830765 0.207007 0.284 Uiso 0.233(8) 1 calc R U P C -2
H93E H 0.022345 0.879504 0.231425 0.284 Uiso 0.233(8) 1 calc R U P C -2
H96E H -0.018021 0.856002 0.260005 0.284 Uiso 0.233(8) 1 calc R U P C -2
H26 H 0.0979(12) 1.183(4) 0.2516(13) 0.038(10) Uiso 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 N1 2.165(3) . ?
Bi1 N01 2.359(3) . ?
Bi1 N02 2.367(3) . ?
Bi1 N03 2.558(3) . ?
Bi1 N04 2.539(3) . ?
C205 C200 1.419(5) . ?
C205 C204 1.391(5) . ?
C205 C26 1.535(5) . ?
C301 H301 0.9500 . ?
C301 C300 1.399(5) . ?
C301 C302 1.387(5) . ?
C202 H202 0.9500 . ?
C202 C203 1.384(5) . ?
C202 C201 1.386(5) . ?
C305 C300 1.417(5) . ?
C305 C304 1.398(5) . ?
C305 N02 1.405(4) . ?
C200 C201 1.410(5) . ?
C200 S02 1.799(3) . ?
C203 C23 1.524(5) . ?
C203 C204 1.382(6) . ?
C300 N1 1.404(4) . ?
C304 H304 0.9500 . ?
C304 C303 1.385(5) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C22 C20 1.526(5) . ?
C100 C101 1.408(5) . ?
C100 C105 1.414(5) . ?
C100 S01 1.804(3) . ?
C303 H303 0.9500 . ?
C303 C302 1.381(6) . ?
C13 H13 1.0000 . ?
C13 C14 1.525(6) . ?
C13 C15 1.534(6) . ?
C13 C105 1.517(6) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C21 C20 1.528(5) . ?
C20 H20 1.0000 . ?
C20 C201 1.530(4) . ?
C101 C102 1.388(6) . ?
C101 C10 1.519(6) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C102 H102 0.9500 . ?
C102 C103 1.386(7) . ?
C105 C104 1.396(6) . ?
C103 C104 1.378(7) . ?
C103 C16A 1.586(9) . ?
C103 C16B 1.598(12) . ?
S01 O02 1.439(3) . ?
S01 N01 1.604(3) . ?
S01 O01 1.443(3) . ?
S02 O03 1.436(3) . ?
S02 O04 1.453(3) . ?
S02 N02 1.611(3) . ?
N1 C400 1.401(4) . ?
N01 C401 1.415(4) . ?
N03 H03 0.902(19) . ?
N03 C4 1.465(6) . ?
N03 C5 1.467(6) . ?
N04 H04 0.906(19) . ?
N04 C2 1.456(5) . ?
N04 C3 1.470(5) . ?
C400 C401 1.417(5) . ?
C400 C405 1.401(5) . ?
C401 C402 1.397(5) . ?
C402 H402 0.9500 . ?
C402 C403 1.380(5) . ?
C405 H405 0.9500 . ?
C405 C404 1.383(5) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C23 H23 1.0000 . ?
C23 C24 1.509(7) . ?
C23 C25 1.528(7) . ?
C302 H302 0.9500 . ?
C204 H204 0.9500 . ?
C403 H403 0.9500 . ?
C403 C404 1.389(5) . ?
C404 H404 0.9500 . ?
C10 H10 1.0000 . ?
C10 C11 1.527(6) . ?
C10 C12 1.524(6) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C104 H104 0.9500 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C26 C27 1.528(7) . ?
C26 C28A 1.558(12) . ?
C26 C28B 1.504(10) . ?
C26 H26 0.91(4) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28A H28A 0.9800 . ?
C28A H28B 0.9800 . ?
C28A H28C 0.9800 . ?
C28B H28D 0.9800 . ?
C28B H28E 0.9800 . ?
C28B H28F 0.9800 . ?
C16A H16A 1.0000 . ?
C16A C17A 1.475(12) . ?
C16A C18A 1.505(11) . ?
C17A H17A 0.9800 . ?
C17A H17B 0.9800 . ?
C17A H17C 0.9800 . ?
C18A H18A 0.9800 . ?
C18A H18B 0.9800 . ?
C18A H18C 0.9800 . ?
C16B H16B 1.0000 . ?
C16B C17B 1.452(13) . ?
C16B C18B 1.477(14) . ?
C17B H17D 0.9800 . ?
C17B H17E 0.9800 . ?
C17B H17F 0.9800 . ?
C18B H18D 0.9800 . ?
C18B H18E 0.9800 . ?
C18B H18F 0.9800 . ?
C91A H91A 0.9800 . ?
C91A H91B 0.9800 . ?
C91A H91C 0.9800 . ?
C91A C92A 1.35(3) . ?
C92A H92A 0.9900 . ?
C92A H92B 0.9900 . ?
C92A C93A 1.70(4) . ?
C93A H93A 0.9900 . ?
C93A H93B 0.9900 . ?
C93A C94A 1.19(6) . ?
C94A H94A 0.9900 . ?
C94A H94B 0.9900 . ?
C94A C95A 1.70(4) . ?
C95A H95A 0.9900 . ?
C95A H95B 0.9900 . ?
C95A C96A 1.34(3) . ?
C96A H96A 0.9800 . ?
C96A H96B 0.9800 . ?
C96A H96C 0.9800 . ?
C91B H91D 0.9800 . ?
C91B H91E 0.9800 . ?
C91B H91F 0.9800 . ?
C91B C92B 1.35(3) . ?
C92B H92C 0.9900 . ?
C92B H92D 0.9900 . ?
C92B C93B 1.69(4) . ?
C93B H93C 0.9900 . ?
C93B H93D 0.9900 . ?
C93B C94B 1.18(6) . ?
C94B H94C 0.9900 . ?
C94B H94D 0.9900 . ?
C94B C95B 1.70(4) . ?
C95B H95C 0.9900 . ?
C95B H95D 0.9900 . ?
C95B C96B 1.35(3) . ?
C96B H96D 0.9800 . ?
C96B H93E 0.9800 . ?
C96B H96E 0.9800 . ?

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
N1 Bi1 N01 71.68(10) . . ?
N1 Bi1 N02 72.50(10) . . ?
N1 Bi1 N03 86.15(11) . . ?
N1 Bi1 N04 86.23(10) . . ?
N01 Bi1 N02 144.12(9) . . ?
N01 Bi1 N03 92.98(11) . . ?
N01 Bi1 N04 82.25(10) . . ?
N02 Bi1 N03 86.60(10) . . ?
N02 Bi1 N04 93.48(10) . . ?
N04 Bi1 N03 171.98(11) . . ?
C200 C205 C26 126.3(3) . . ?
C204 C205 C200 116.5(3) . . ?
C204 C205 C26 117.1(3) . . ?
C300 C301 H301 119.4 . . ?
C302 C301 H301 119.4 . . ?
C302 C301 C300 121.2(3) . . ?
C203 C202 H202 118.9 . . ?
C203 C202 C201 122.2(4) . . ?
C201 C202 H202 118.9 . . ?
C304 C305 C300 119.4(3) . . ?
C304 C305 N02 124.3(3) . . ?
N02 C305 C300 116.3(3) . . ?
C205 C200 S02 121.7(3) . . ?
C201 C200 C205 121.2(3) . . ?
C201 C200 S02 116.8(2) . . ?
C202 C203 C23 120.7(4) . . ?
C204 C203 C202 117.9(4) . . ?
C204 C203 C23 121.3(4) . . ?
C301 C300 C305 118.2(3) . . ?
C301 C300 N1 124.3(3) . . ?
N1 C300 C305 117.3(3) . . ?
C305 C304 H304 119.5 . . ?
C303 C304 C305 121.0(4) . . ?
C303 C304 H304 119.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
C101 C100 C105 121.4(3) . . ?
C101 C100 S01 121.9(3) . . ?
C105 C100 S01 116.7(3) . . ?
C304 C303 H303 120.1 . . ?
C302 C303 C304 119.7(4) . . ?
C302 C303 H303 120.1 . . ?
C14 C13 H13 107.9 . . ?
C14 C13 C15 109.8(4) . . ?
C15 C13 H13 107.9 . . ?
C105 C13 H13 107.9 . . ?
C105 C13 C14 112.1(3) . . ?
C105 C13 C15 111.2(4) . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
C22 C20 C21 111.4(3) . . ?
C22 C20 H20 108.0 . . ?
C22 C20 C201 111.0(3) . . ?
C21 C20 H20 108.0 . . ?
C21 C20 C201 110.2(3) . . ?
C201 C20 H20 108.0 . . ?
C100 C101 C10 126.3(3) . . ?
C102 C101 C100 117.5(4) . . ?
C102 C101 C10 116.0(4) . . ?
C202 C201 C200 118.3(3) . . ?
C202 C201 C20 116.4(3) . . ?
C200 C201 C20 125.2(3) . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C101 C102 H102 118.5 . . ?
C103 C102 C101 123.1(5) . . ?
C103 C102 H102 118.5 . . ?
C100 C105 C13 126.3(3) . . ?
C104 C105 C100 116.8(4) . . ?
C104 C105 C13 116.7(4) . . ?
C102 C103 C16A 126.4(5) . . ?
C102 C103 C16B 107.3(6) . . ?
C104 C103 C102 117.5(4) . . ?
C104 C103 C16A 114.3(5) . . ?
C104 C103 C16B 133.7(6) . . ?
O02 S01 C100 106.45(17) . . ?
O02 S01 N01 109.68(16) . . ?
O02 S01 O01 117.0(2) . . ?
N01 S01 C100 111.84(16) . . ?
O01 S01 C100 107.53(17) . . ?
O01 S01 N01 104.40(16) . . ?
O03 S02 C200 109.53(16) . . ?
O03 S02 O04 115.51(17) . . ?
O03 S02 N02 111.16(16) . . ?
O04 S02 C200 105.82(15) . . ?
O04 S02 N02 104.29(14) . . ?
N02 S02 C200 110.28(15) . . ?
C300 N1 Bi1 117.8(2) . . ?
C400 N1 Bi1 117.4(2) . . ?
C400 N1 C300 124.5(3) . . ?
S01 N01 Bi1 108.51(14) . . ?
C401 N01 Bi1 110.8(2) . . ?
C401 N01 S01 121.5(2) . . ?
C305 N02 Bi1 111.6(2) . . ?
C305 N02 S02 120.9(2) . . ?
S02 N02 Bi1 106.65(14) . . ?
Bi1 N03 H03 106(3) . . ?
C4 N03 Bi1 115.1(3) . . ?
C4 N03 H03 103(3) . . ?
C4 N03 C5 113.2(4) . . ?
C5 N03 Bi1 106.3(3) . . ?
C5 N03 H03 113(3) . . ?
Bi1 N04 H04 104(3) . . ?
C2 N04 Bi1 115.8(2) . . ?
C2 N04 H04 110(3) . . ?
C2 N04 C3 113.2(3) . . ?
C3 N04 Bi1 105.1(3) . . ?
C3 N04 H04 108(3) . . ?
N1 C400 C401 117.0(3) . . ?
N1 C400 C405 124.9(3) . . ?
C405 C400 C401 117.9(3) . . ?
N01 C401 C400 115.1(3) . . ?
C402 C401 N01 125.2(3) . . ?
C402 C401 C400 119.8(3) . . ?
C401 C402 H402 119.5 . . ?
C403 C402 C401 121.1(3) . . ?
C403 C402 H402 119.5 . . ?
C400 C405 H405 119.3 . . ?
C404 C405 C400 121.4(3) . . ?
C404 C405 H405 119.3 . . ?
N04 C2 H2A 109.5 . . ?
N04 C2 H2B 109.5 . . ?
N04 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C203 C23 H23 107.3 . . ?
C203 C23 C25 110.8(4) . . ?
C24 C23 C203 112.4(4) . . ?
C24 C23 H23 107.3 . . ?
C24 C23 C25 111.5(4) . . ?
C25 C23 H23 107.3 . . ?
C301 C302 H302 119.9 . . ?
C303 C302 C301 120.3(3) . . ?
C303 C302 H302 119.9 . . ?
C205 C204 H204 118.2 . . ?
C203 C204 C205 123.7(3) . . ?
C203 C204 H204 118.2 . . ?
C402 C403 H403 120.2 . . ?
C402 C403 C404 119.6(3) . . ?
C404 C403 H403 120.2 . . ?
C405 C404 C403 120.3(3) . . ?
C405 C404 H404 119.9 . . ?
C403 C404 H404 119.9 . . ?
C101 C10 H10 107.8 . . ?
C101 C10 C11 111.0(3) . . ?
C101 C10 C12 112.6(4) . . ?
C11 C10 H10 107.8 . . ?
C12 C10 H10 107.8 . . ?
C12 C10 C11 109.7(4) . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N03 C4 H4A 109.5 . . ?
N03 C4 H4B 109.5 . . ?
N03 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
N04 C3 H3A 109.5 . . ?
N04 C3 H3B 109.5 . . ?
N04 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C105 C104 H104 118.3 . . ?
C103 C104 C105 123.5(5) . . ?
C103 C104 H104 118.3 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N03 C5 H5A 109.5 . . ?
N03 C5 H5B 109.5 . . ?
N03 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C205 C26 C28A 106.7(7) . . ?
C205 C26 H26 108(2) . . ?
C27 C26 C205 111.0(4) . . ?
C27 C26 C28A 122.2(9) . . ?
C27 C26 H26 106(3) . . ?
C28A C26 H26 102(3) . . ?
C28B C26 C205 116.8(6) . . ?
C28B C26 C27 101.2(8) . . ?
C28B C26 H26 113(3) . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C26 C28A H28A 109.5 . . ?
C26 C28A H28B 109.5 . . ?
C26 C28A H28C 109.5 . . ?
H28A C28A H28B 109.5 . . ?
H28A C28A H28C 109.5 . . ?
H28B C28A H28C 109.5 . . ?
C26 C28B H28D 109.5 . . ?
C26 C28B H28E 109.5 . . ?
C26 C28B H28F 109.5 . . ?
H28D C28B H28E 109.5 . . ?
H28D C28B H28F 109.5 . . ?
H28E C28B H28F 109.5 . . ?
C103 C16A H16A 106.2 . . ?
C17A C16A C103 121.7(8) . . ?
C17A C16A H16A 106.2 . . ?
C17A C16A C18A 113.2(9) . . ?
C18A C16A C103 102.4(7) . . ?
C18A C16A H16A 106.2 . . ?
C16A C17A H17A 109.5 . . ?
C16A C17A H17B 109.5 . . ?
C16A C17A H17C 109.5 . . ?
H17A C17A H17B 109.5 . . ?
H17A C17A H17C 109.5 . . ?
H17B C17A H17C 109.5 . . ?
C16A C18A H18A 109.5 . . ?
C16A C18A H18B 109.5 . . ?
C16A C18A H18C 109.5 . . ?
H18A C18A H18B 109.5 . . ?
H18A C18A H18C 109.5 . . ?
H18B C18A H18C 109.5 . . ?
C103 C16B H16B 102.5 . . ?
C17B C16B C103 105.1(10) . . ?
C17B C16B H16B 102.5 . . ?
C17B C16B C18B 116.7(13) . . ?
C18B C16B C103 124.3(11) . . ?
C18B C16B H16B 102.5 . . ?
C16B C17B H17D 109.5 . . ?
C16B C17B H17E 109.5 . . ?
C16B C17B H17F 109.5 . . ?
H17D C17B H17E 109.5 . . ?
H17D C17B H17F 109.5 . . ?
H17E C17B H17F 109.5 . . ?
C16B C18B H18D 109.5 . . ?
C16B C18B H18E 109.5 . . ?
C16B C18B H18F 109.5 . . ?
H18D C18B H18E 109.5 . . ?
H18D C18B H18F 109.5 . . ?
H18E C18B H18F 109.5 . . ?
H91A C91A H91B 109.5 . . ?
H91A C91A H91C 109.5 . . ?
H91B C91A H91C 109.5 . . ?
C92A C91A H91A 109.5 . . ?
C92A C91A H91B 109.5 . . ?
C92A C91A H91C 109.5 . . ?
C91A C92A H92A 111.4 . . ?
C91A C92A H92B 111.4 . . ?
C91A C92A C93A 102(3) . . ?
H92A C92A H92B 109.3 . . ?
C93A C92A H92A 111.4 . . ?
C93A C92A H92B 111.4 . . ?
C92A C93A H93A 109.3 . . ?
C92A C93A H93B 109.3 . . ?
H93A C93A H93B 108.0 . . ?
C94A C93A C92A 112(5) . . ?
C94A C93A H93A 109.3 . . ?
C94A C93A H93B 109.3 . . ?
C93A C94A H94A 101.4 . . ?
C93A C94A H94B 101.4 . . ?
C93A C94A C95A 142(6) . . ?
H94A C94A H94B 104.6 . . ?
C95A C94A H94A 101.4 . . ?
C95A C94A H94B 101.4 . . ?
C94A C95A H95A 109.1 . . ?
C94A C95A H95B 109.1 . . ?
H95A C95A H95B 107.8 . . ?
C96A C95A C94A 113(5) . . ?
C96A C95A H95A 109.1 . . ?
C96A C95A H95B 109.1 . . ?
C95A C96A H96A 109.5 . . ?
C95A C96A H96B 109.5 . . ?
C95A C96A H96C 109.5 . . ?
H96A C96A H96B 109.5 . . ?
H96A C96A H96C 109.5 . . ?
H96B C96A H96C 109.5 . . ?
H91D C91B H91E 109.5 . . ?
H91D C91B H91F 109.5 . . ?
H91E C91B H91F 109.5 . . ?
C92B C91B H91D 109.5 . . ?
C92B C91B H91E 109.5 . . ?
C92B C91B H91F 109.5 . . ?
C91B C92B H92C 111.5 . . ?
C91B C92B H92D 111.5 . . ?
C91B C92B C93B 102(4) . . ?
H92C C92B H92D 109.3 . . ?
C93B C92B H92C 111.5 . . ?
C93B C92B H92D 111.5 . . ?
C92B C93B H93C 102.5 . . ?
C92B C93B H93D 102.5 . . ?
H93C C93B H93D 104.9 . . ?
C94B C93B C92B 138(5) . . ?
C94B C93B H93C 102.5 . . ?
C94B C93B H93D 102.5 . . ?
C93B C94B H94C 113.1 . . ?
C93B C94B H94D 113.1 . . ?
C93B C94B C95B 93(5) . . ?
H94C C94B H94D 110.4 . . ?
C95B C94B H94C 113.1 . . ?
C95B C94B H94D 113.1 . . ?
C94B C95B H95C 115.6 . . ?
C94B C95B H95D 115.6 . . ?
H95C C95B H95D 112.6 . . ?
C96B C95B C94B 78(7) . . ?
C96B C95B H95C 115.6 . . ?
C96B C95B H95D 115.6 . . ?
C95B C96B H96D 109.5 . . ?
C95B C96B H93E 109.5 . . ?
C95B C96B H96E 109.5 . . ?
H96D C96B H93E 109.5 . . ?
H96D C96B H96E 109.5 . . ?
H93E C96B H96E 109.5 . . ?

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
Bi1 N1 C400 C401 19.0(4) . . . . ?
Bi1 N1 C400 C405 -156.6(3) . . . . ?
Bi1 N01 C401 C400 -23.1(3) . . . . ?
Bi1 N01 C401 C402 157.2(3) . . . . ?
C205 C200 C201 C202 3.3(5) . . . . ?
C205 C200 C201 C20 -175.0(3) . . . . ?
C205 C200 S02 O03 -0.3(3) . . . . ?
C205 C200 S02 O04 -125.4(3) . . . . ?
C205 C200 S02 N02 122.3(3) . . . . ?
C301 C300 N1 Bi1 -158.4(3) . . . . ?
C301 C300 N1 C400 29.0(5) . . . . ?
C202 C203 C23 C24 -51.6(6) . . . . ?
C202 C203 C23 C25 74.0(6) . . . . ?
C202 C203 C204 C205 2.0(7) . . . . ?
C305 C300 N1 Bi1 17.1(4) . . . . ?
C305 C300 N1 C400 -155.5(3) . . . . ?
C305 C304 C303 C302 1.3(6) . . . . ?
C200 C205 C204 C203 1.2(6) . . . . ?
C200 C205 C26 C27 94.0(5) . . . . ?
C200 C205 C26 C28A -130.7(9) . . . . ?
C200 C205 C26 C28B -150.7(9) . . . . ?
C200 S02 N02 Bi1 153.65(14) . . . . ?
C200 S02 N02 C305 -77.5(3) . . . . ?
C203 C202 C201 C200 0.1(6) . . . . ?
C203 C202 C201 C20 178.6(4) . . . . ?
C300 C301 C302 C303 -0.8(6) . . . . ?
C300 C305 C304 C303 2.5(6) . . . . ?
C300 C305 N02 Bi1 -14.7(4) . . . . ?
C300 C305 N02 S02 -141.3(3) . . . . ?
C300 N1 C400 C401 -168.4(3) . . . . ?
C300 N1 C400 C405 16.0(5) . . . . ?
C304 C305 C300 C301 -5.3(5) . . . . ?
C304 C305 C300 N1 179.0(3) . . . . ?
C304 C305 N02 Bi1 166.3(3) . . . . ?
C304 C305 N02 S02 39.7(5) . . . . ?
C304 C303 C302 C301 -2.1(7) . . . . ?
C22 C20 C201 C202 65.0(4) . . . . ?
C22 C20 C201 C200 -116.6(4) . . . . ?
C100 C101 C102 C103 2.3(7) . . . . ?
C100 C101 C10 C11 -118.0(4) . . . . ?
C100 C101 C10 C12 118.5(4) . . . . ?
C100 C105 C104 C103 -2.7(7) . . . . ?
C100 S01 N01 Bi1 152.69(15) . . . . ?
C100 S01 N01 C401 -77.2(3) . . . . ?
C13 C105 C104 C103 173.1(5) . . . . ?
C21 C20 C201 C202 -58.9(4) . . . . ?
C21 C20 C201 C200 119.4(4) . . . . ?
C101 C100 C105 C13 -168.7(3) . . . . ?
C101 C100 C105 C104 6.6(6) . . . . ?
C101 C100 S01 O02 -144.4(3) . . . . ?
C101 C100 S01 N01 -24.6(3) . . . . ?
C101 C100 S01 O01 89.4(3) . . . . ?
C101 C102 C103 C104 1.4(8) . . . . ?
C101 C102 C103 C16A 165.1(6) . . . . ?
C101 C102 C103 C16B -166.2(8) . . . . ?
C201 C202 C203 C23 179.3(4) . . . . ?
C201 C202 C203 C204 -2.7(7) . . . . ?
C201 C200 S02 O03 173.5(3) . . . . ?
C201 C200 S02 O04 48.4(3) . . . . ?
C201 C200 S02 N02 -63.8(3) . . . . ?
C14 C13 C105 C100 -109.9(4) . . . . ?
C14 C13 C105 C104 74.8(5) . . . . ?
C15 C13 C105 C100 126.8(4) . . . . ?
C15 C13 C105 C104 -48.6(5) . . . . ?
C102 C101 C10 C11 57.0(5) . . . . ?
C102 C101 C10 C12 -66.4(5) . . . . ?
C102 C103 C104 C105 -1.2(8) . . . . ?
C102 C103 C16A C17A -126.8(9) . . . . ?
C102 C103 C16A C18A 105.7(9) . . . . ?
C102 C103 C16B C17B -168.7(11) . . . . ?
C102 C103 C16B C18B 52.9(16) . . . . ?
C105 C100 C101 C102 -6.4(6) . . . . ?
C105 C100 C101 C10 168.6(4) . . . . ?
C105 C100 S01 O02 35.3(3) . . . . ?
C105 C100 S01 N01 155.1(3) . . . . ?
C105 C100 S01 O01 -90.9(3) . . . . ?
S01 C100 C101 C102 173.3(3) . . . . ?
S01 C100 C101 C10 -11.7(5) . . . . ?
S01 C100 C105 C13 11.6(5) . . . . ?
S01 C100 C105 C104 -173.1(3) . . . . ?
S01 N01 C401 C400 -152.1(2) . . . . ?
S01 N01 C401 C402 28.2(4) . . . . ?
S02 C200 C201 C202 -170.6(3) . . . . ?
S02 C200 C201 C20 11.1(5) . . . . ?
N1 C400 C401 N01 4.6(4) . . . . ?
N1 C400 C401 C402 -175.6(3) . . . . ?
N1 C400 C405 C404 176.8(3) . . . . ?
O02 S01 N01 Bi1 -89.44(18) . . . . ?
O02 S01 N01 C401 40.6(3) . . . . ?
O03 S02 N02 Bi1 -84.67(17) . . . . ?
O03 S02 N02 C305 44.1(3) . . . . ?
O04 S02 N02 Bi1 40.44(17) . . . . ?
O04 S02 N02 C305 169.3(3) . . . . ?
N01 C401 C402 C403 178.6(3) . . . . ?
N02 C305 C300 C301 175.7(3) . . . . ?
N02 C305 C300 N1 -0.1(4) . . . . ?
N02 C305 C304 C303 -178.6(4) . . . . ?
O01 S01 N01 Bi1 36.7(2) . . . . ?
O01 S01 N01 C401 166.8(3) . . . . ?
C400 C401 C402 C403 -1.1(5) . . . . ?
C400 C405 C404 C403 -1.9(5) . . . . ?
C401 C400 C405 C404 1.2(5) . . . . ?
C401 C402 C403 C404 0.4(5) . . . . ?
C402 C403 C404 C405 1.0(5) . . . . ?
C405 C400 C401 N01 -179.5(3) . . . . ?
C405 C400 C401 C402 0.3(5) . . . . ?
C23 C203 C204 C205 -180.0(4) . . . . ?
C302 C301 C300 C305 4.5(5) . . . . ?
C302 C301 C300 N1 180.0(3) . . . . ?
C204 C205 C200 C201 -3.9(5) . . . . ?
C204 C205 C200 S02 169.7(3) . . . . ?
C204 C205 C26 C27 -86.5(5) . . . . ?
C204 C205 C26 C28A 48.9(9) . . . . ?
C204 C205 C26 C28B 28.8(10) . . . . ?
C204 C203 C23 C24 130.4(5) . . . . ?
C204 C203 C23 C25 -104.0(5) . . . . ?
C10 C101 C102 C103 -173.2(4) . . . . ?
C104 C103 C16A C17A 37.4(11) . . . . ?
C104 C103 C16A C18A -90.1(9) . . . . ?
C104 C103 C16B C17B 26.6(18) . . . . ?
C104 C103 C16B C18B -111.9(14) . . . . ?
C26 C205 C200 C201 175.7(4) . . . . ?
C26 C205 C200 S02 -10.7(5) . . . . ?
C26 C205 C204 C203 -178.4(4) . . . . ?
C16A C103 C104 C105 -166.9(6) . . . . ?
C16B C103 C104 C105 162.4(10) . . . . ?
C91A C92A C93A C94A -38(7) . . . . ?
C92A C93A C94A C95A -136(8) . . . . ?
C93A C94A C95A C96A 59(13) . . . . ?
C91B C92B C93B C94B -173(8) . . . . ?
C92B C93B C94B C95B 94(8) . . . . ?
C93B C94B C95B C96B 10(6) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
# start Validation Reply Form
_vrf_PLAT230_final               
;
PROBLEM: Hirshfeld Test Diff for    C102     --C103     .        9.3 s.u.  
RESPONSE: Has been inspected carefully and attempted to resolve. No better
solution found.
;
# end Validation Reply Form
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_mo_2022_08_25_jdm_sc_tjh186_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2217454'
loop_
_audit_author_name
_audit_author_address
'Tanner George'
;Saint Marys University
Canada
;
_audit_update_record             
;
2022-11-04 deposited with the CCDC.	2023-04-05 downloaded from the CCDC.
;
_audit_creation_date             2022-10-04
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C94 H114 Bi2 Br4 N8 O8 S4, C6 H6, 1[C6H6], 1[C6H6]'
_chemical_formula_sum            'C112 H132 Bi2 Br4 N8 O8 S4'
_chemical_formula_weight         2584.09
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
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'
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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   16.4085(16)
_cell_length_b                   18.9240(19)
_cell_length_c                   19.8569(19)
_cell_angle_alpha                83.424(4)
_cell_angle_beta                 89.804(4)
_cell_angle_gamma                66.363(4)
_cell_volume                     5605.3(10)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9363
_cell_measurement_temperature    150.00
_cell_measurement_theta_max      27.23
_cell_measurement_theta_min      2.25
_shelx_estimated_absorpt_T_max   0.799
_shelx_estimated_absorpt_T_min   0.540
_exptl_absorpt_coefficient_mu    4.693
_exptl_absorpt_correction_T_max  0.0206
_exptl_absorpt_correction_T_min  0.0053
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0840 before and 0.0637 after correction.
The Ratio of minimum to maximum transmission is 0.2573.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.531
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2588
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0541
_diffrn_reflns_av_unetI/netI     0.0264
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            292086
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.732
_diffrn_reflns_theta_min         1.743
_diffrn_ambient_temperature      150.00
_diffrn_measurement_device       'κ--geometry diffractometer'
_diffrn_detector_type            'Bruker PHOTON III'
_diffrn_detector                 '100 \\times 140 mm^2^ CMOS sensor'
_diffrn_detector_area_resol_mean 7.3910
_diffrn_source_type              'Incoatec I\mS 3.0'
_diffrn_source_source            'microfocus sealed tube'
_diffrn_radiation_monochromator  'multilayer mirror'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                17861
_reflns_number_total             23818
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40A (Bruker AXS Inc., 2018)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40A (Bruker AXS Inc., 2018)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         3.145
_refine_diff_density_min         -1.166
_refine_diff_density_rms         0.141
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.111
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1159
_refine_ls_number_reflns         23818
_refine_ls_number_restraints     116
_refine_ls_R_factor_all          0.0776
_refine_ls_R_factor_gt           0.0528
_refine_ls_restrained_S_all      1.109
_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)+(0.0781P)²+23.2870P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1372
_refine_ls_wR_factor_ref         0.1674
_refine_special_details          SQUEEZE
_olex2_refinement_description    
;
1. Restrained distances
 C99-C100
 1.39 with sigma of 0.02
 C98-C97 = C97-C96
 1.39 with sigma of 0.02
 C99-C98 = C96-C95 = C95-C100
 1.39 with sigma of 0.02
 C99-C95
 2.38 with sigma of 0.04
 C99-C97 = C97-C95 = C96-C100
 2.37 with sigma of 0.04
 C98-C96
 2.36 with sigma of 0.04
 C99-C98 \\sim C98-C97 \\sim C97-C96 \\sim C96-C95 \\sim C95-C100 \\sim C100-C99
 with sigma of 0.02
 C99-C95 \\sim C99-C97 \\sim C95-C97 \\sim C96-C98 \\sim C96-C100 \\sim C100-C98
 with sigma of 0.04
2. Restrained planarity
 C95, C96, C97, C98, C99, C100
 with sigma of 0.1
3. Uiso/Uaniso restraints and constraints
C95 \\sim C96 \\sim C97 \\sim C98 \\sim C99 \\sim C100: within 2A with sigma of
0.04 and sigma for terminal atoms of 0.08 within 2A
4. Rigid body (RIGU) restrains
 C95, C96, C97, C98, C99, C100
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5.a Ternary CH refined with riding coordinates:
 C19(H19), C22(H22), C25(H25), C34(H34), C37(H37), C40(H40), C66(H66),
 C69(H69), C72(H72), C81(H81), C84(H84), C87(H87)
5.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C4(H4), C5(H5), C9(H9), C11(H11), C12(H12), C15(H15), C17(H17),
 C30(H30), C32(H32), C43(H43), C44(H44), C45(H45), C46(H46), C47(H47), C49(H49),
  C51(H51), C52(H52), C56(H56), C58(H58), C59(H59), C62(H62), C64(H64),
 C77(H77), C79(H79), C90(H90), C91(H91), C92(H92), C93(H93), C94(H94), C95(H95),
  C96(H96), C97(H97), C98(H98), C99(H99), C100(H100)
5.c Idealised Me refined as rotating group:
 C20(H20A,H20B,H20C), C21(H21A,H21B,H21C), C23(H23A,H23B,H23C), C24(H24A,H24B,
 H24C), C26(H26A,H26B,H26C), C27(H27A,H27B,H27C), C35(H35A,H35B,H35C), C36(H36A,
 H36B,H36C), C38(H38A,H38B,H38C), C39(H39A,H39B,H39C), C41(H41A,H41B,H41C),
 C42(H42A,H42B,H42C), C67(H67A,H67B,H67C), C68(H68A,H68B,H68C), C70(H70A,H70B,
 H70C), C71(H71A,H71B,H71C), C73(H73A,H73B,H73C), C74(H74A,H74B,H74C), C82(H82A,
 H82B,H82C), C83(H83A,H83B,H83C), C85(H85A,H85B,H85C), C86(H86A,H86B,H86C),
 C88(H88A,H88B,H88C), C89(H89A,H89B,H89C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.26560(2) 0.45008(2) 0.36898(2) 0.04456(8) Uani 1 1 d . . . . .
Bi2 Bi 0.21966(2) 0.54986(2) 0.12872(2) 0.04499(8) Uani 1 1 d . . . . .
Br1 Br 0.30661(7) 0.17046(6) 0.66495(5) 0.0728(2) Uani 1 1 d . . . . .
Br2 Br -0.20888(5) 0.58421(5) 0.29882(5) 0.0654(2) Uani 1 1 d . . . . .
Br3 Br -0.13151(6) 0.41536(5) 0.20026(5) 0.0651(2) Uani 1 1 d . . . . .
Br4 Br -0.00154(7) 0.83577(6) -0.16244(5) 0.0728(2) Uani 1 1 d . . . . .
S1 S 0.44251(12) 0.32261(11) 0.45712(9) 0.0496(4) Uani 1 1 d . . . . .
S2 S 0.12092(12) 0.62116(10) 0.28635(9) 0.0463(4) Uani 1 1 d . . . . .
S3 S 0.23239(12) 0.37891(10) 0.21155(9) 0.0478(4) Uani 1 1 d . . . . .
S4 S 0.27911(12) 0.67758(11) 0.04024(9) 0.0513(4) Uani 1 1 d . . . . .
O1 O 0.4521(4) 0.3511(3) 0.5194(3) 0.0561(12) Uani 1 1 d . . . . .
O2 O 0.4660(4) 0.3595(3) 0.3965(3) 0.0590(13) Uani 1 1 d . . . . .
O3 O 0.2058(4) 0.6265(3) 0.2939(3) 0.0543(12) Uani 1 1 d . . . . .
O4 O 0.1018(3) 0.6047(3) 0.2194(3) 0.0529(12) Uani 1 1 d . . . . .
O5 O 0.3141(4) 0.6493(3) -0.0221(3) 0.0612(13) Uani 1 1 d . . . . .
O6 O 0.3372(4) 0.6404(3) 0.0999(3) 0.0617(14) Uani 1 1 d . . . . .
O7 O 0.3221(3) 0.3733(3) 0.2035(3) 0.0531(12) Uani 1 1 d . . . . .
O8 O 0.1978(3) 0.3962(3) 0.2785(3) 0.0524(12) Uani 1 1 d . . . . .
N1 N 0.3401(4) 0.3377(3) 0.4416(3) 0.0471(13) Uani 1 1 d . . . . .
N2 N 0.1665(4) 0.4271(4) 0.4271(3) 0.0481(13) Uani 1 1 d . . . . .
N3 N 0.1234(4) 0.5555(3) 0.3448(3) 0.0461(12) Uani 1 1 d . . . . .
N4 N 0.2974(4) 0.5150(3) 0.4560(3) 0.0503(14) Uani 1 1 d . . . . .
N5 N 0.1744(4) 0.4436(3) 0.1526(3) 0.0466(13) Uani 1 1 d . . . . .
N6 N 0.0989(4) 0.5734(3) 0.0708(3) 0.0486(13) Uani 1 1 d . . . . .
N7 N 0.1906(4) 0.6631(3) 0.0567(3) 0.0466(13) Uani 1 1 d . . . . .
N8 N 0.3118(4) 0.4843(4) 0.0413(3) 0.0505(14) Uani 1 1 d . . . . .
C1 C 0.2869(5) 0.3216(4) 0.4919(3) 0.0421(14) Uani 1 1 d . . . . .
C2 C 0.3188(5) 0.2629(4) 0.5461(4) 0.0506(16) Uani 1 1 d . . . . .
H2 H 0.380726 0.230974 0.551810 0.061 Uiso 1 1 calc R U . . .
C3 C 0.2609(5) 0.2512(4) 0.5914(3) 0.0505(16) Uani 1 1 d . . . . .
C4 C 0.1709(5) 0.2989(5) 0.5867(4) 0.0540(17) Uani 1 1 d . . . . .
H4 H 0.131648 0.291563 0.619325 0.065 Uiso 1 1 calc R U . . .
C5 C 0.1399(5) 0.3575(4) 0.5329(4) 0.0503(16) Uani 1 1 d . . . . .
H5 H 0.078497 0.391195 0.529515 0.060 Uiso 1 1 calc R U . . .
C6 C 0.1952(5) 0.3693(4) 0.4834(3) 0.0458(15) Uani 1 1 d . . . . .
C7 C 0.0791(5) 0.4594(4) 0.3991(3) 0.0475(15) Uani 1 1 d . . . . .
C8 C 0.0542(5) 0.5297(4) 0.3537(3) 0.0466(15) Uani 1 1 d . . . . .
C9 C -0.0295(5) 0.5634(4) 0.3236(3) 0.0481(15) Uani 1 1 d . . . . .
H9 H -0.046296 0.610500 0.293846 0.058 Uiso 1 1 calc R U . . .
C10 C -0.0899(5) 0.5300(4) 0.3356(4) 0.0493(16) Uani 1 1 d . . . . .
C11 C -0.0652(5) 0.4591(5) 0.3756(4) 0.0525(17) Uani 1 1 d . . . . .
H11 H -0.105411 0.434375 0.381407 0.063 Uiso 1 1 calc R U . . .
C12 C 0.0173(5) 0.4255(5) 0.4063(4) 0.0513(16) Uani 1 1 d . . . . .
H12 H 0.033829 0.376922 0.433825 0.062 Uiso 1 1 calc R U . . .
C13 C 0.5086(5) 0.2200(4) 0.4647(4) 0.0511(16) Uani 1 1 d . . . . .
C14 C 0.5172(5) 0.1822(5) 0.4058(4) 0.0572(18) Uani 1 1 d . . . . .
C15 C 0.5730(6) 0.1031(5) 0.4102(4) 0.064(2) Uani 1 1 d . . . . .
H15 H 0.580300 0.078147 0.370341 0.077 Uiso 1 1 calc R U . . .
C16 C 0.6176(6) 0.0600(5) 0.4690(5) 0.068(2) Uani 1 1 d . . . . .
C17 C 0.6064(6) 0.0979(5) 0.5262(4) 0.065(2) Uani 1 1 d . . . . .
H17 H 0.636877 0.068687 0.567370 0.078 Uiso 1 1 calc R U . . .
C18 C 0.5527(5) 0.1766(5) 0.5267(4) 0.0557(18) Uani 1 1 d . . . . .
C19 C 0.4717(5) 0.2202(5) 0.3357(4) 0.0579(18) Uani 1 1 d . . . . .
H19 H 0.420245 0.269914 0.341829 0.069 Uiso 1 1 calc R U . . .
C20 C 0.5375(7) 0.2400(7) 0.2899(5) 0.082(3) Uani 1 1 d . . . . .
H20A H 0.552972 0.278849 0.308870 0.123 Uiso 1 1 calc R U . . .
H20B H 0.509774 0.260949 0.244267 0.123 Uiso 1 1 calc R U . . .
H20C H 0.591511 0.192876 0.287383 0.123 Uiso 1 1 calc R U . . .
C21 C 0.4366(7) 0.1702(6) 0.3012(5) 0.076(3) Uani 1 1 d . . . . .
H21A H 0.486691 0.123844 0.289849 0.115 Uiso 1 1 calc R U . . .
H21B H 0.402172 0.199820 0.259554 0.115 Uiso 1 1 calc R U . . .
H21C H 0.398282 0.154375 0.331773 0.115 Uiso 1 1 calc R U . . .
C22 C 0.6748(8) -0.0264(6) 0.4728(6) 0.085(3) Uani 1 1 d . . . . .
H22 H 0.679678 -0.039590 0.425173 0.102 Uiso 1 1 calc R U . . .
C23 C 0.7666(8) -0.0481(7) 0.4999(8) 0.117(5) Uani 1 1 d . . . . .
H23A H 0.764717 -0.033709 0.545961 0.176 Uiso 1 1 calc R U . . .
H23B H 0.795542 -0.020599 0.470703 0.176 Uiso 1 1 calc R U . . .
H23C H 0.800278 -0.104281 0.501113 0.176 Uiso 1 1 calc R U . . .
C24 C 0.6288(8) -0.0723(6) 0.5107(6) 0.096(4) Uani 1 1 d . . . . .
H24A H 0.666661 -0.127908 0.513175 0.144 Uiso 1 1 calc R U . . .
H24B H 0.571991 -0.061215 0.486878 0.144 Uiso 1 1 calc R U . . .
H24C H 0.617844 -0.057611 0.556667 0.144 Uiso 1 1 calc R U . . .
C25 C 0.5500(6) 0.2092(5) 0.5942(4) 0.066(2) Uani 1 1 d . . . . .
H25 H 0.493838 0.257215 0.593254 0.080 Uiso 1 1 calc R U . . .
C26 C 0.6273(8) 0.2322(7) 0.6006(6) 0.092(3) Uani 1 1 d . . . . .
H26A H 0.625319 0.253329 0.643628 0.138 Uiso 1 1 calc R U . . .
H26B H 0.623519 0.271727 0.562818 0.138 Uiso 1 1 calc R U . . .
H26C H 0.683266 0.186445 0.599404 0.138 Uiso 1 1 calc R U . . .
C27 C 0.5491(9) 0.1516(6) 0.6563(5) 0.095(4) Uani 1 1 d . . . . .
H27A H 0.604694 0.104825 0.659468 0.143 Uiso 1 1 calc R U . . .
H27B H 0.498535 0.137330 0.650755 0.143 Uiso 1 1 calc R U . . .
H27C H 0.543473 0.176395 0.697754 0.143 Uiso 1 1 calc R U . . .
C28 C 0.0338(5) 0.7134(4) 0.2999(4) 0.0514(16) Uani 1 1 d . . . . .
C29 C 0.0469(5) 0.7456(4) 0.3575(4) 0.0530(17) Uani 1 1 d . . . . .
C30 C -0.0051(6) 0.8222(5) 0.3621(4) 0.0607(19) Uani 1 1 d . . . . .
H30 H 0.003640 0.844256 0.400622 0.073 Uiso 1 1 calc R U . . .
C31 C -0.0695(6) 0.8688(5) 0.3132(4) 0.063(2) Uani 1 1 d . . . . .
C32 C -0.0855(6) 0.8336(5) 0.2596(4) 0.062(2) Uani 1 1 d . . . . .
H32 H -0.132344 0.863764 0.226980 0.075 Uiso 1 1 calc R U . . .
C33 C -0.0354(5) 0.7562(5) 0.2523(4) 0.0550(17) Uani 1 1 d . . . . .
C34 C 0.1157(6) 0.7026(5) 0.4161(4) 0.0587(19) Uani 1 1 d . . . . .
H34 H 0.148081 0.647392 0.407334 0.070 Uiso 1 1 calc R U . . .
C35 C 0.1823(7) 0.7372(6) 0.4218(5) 0.073(2) Uani 1 1 d . . . . .
H35A H 0.213553 0.735103 0.379421 0.110 Uiso 1 1 calc R U . . .
H35B H 0.225453 0.707849 0.459417 0.110 Uiso 1 1 calc R U . . .
H35C H 0.151768 0.791482 0.430339 0.110 Uiso 1 1 calc R U . . .
C36 C 0.0678(7) 0.7031(7) 0.4829(5) 0.079(3) Uani 1 1 d . . . . .
H36A H 0.024652 0.756033 0.486965 0.119 Uiso 1 1 calc R U . . .
H36B H 0.111539 0.685089 0.521256 0.119 Uiso 1 1 calc R U . . .
H36C H 0.036549 0.668455 0.483029 0.119 Uiso 1 1 calc R U . . .
C37 C -0.1166(8) 0.9571(5) 0.3151(5) 0.082(3) Uani 1 1 d . . . . .
H37 H -0.114287 0.966560 0.363421 0.098 Uiso 1 1 calc R U . . .
C38 C -0.2127(8) 0.9900(6) 0.2916(7) 0.102(4) Uani 1 1 d . . . . .
H38A H -0.240845 1.044793 0.299150 0.153 Uiso 1 1 calc R U . . .
H38B H -0.242886 0.960918 0.317187 0.153 Uiso 1 1 calc R U . . .
H38C H -0.217253 0.985992 0.243121 0.153 Uiso 1 1 calc R U . . .
C39 C -0.0665(9) 0.9983(6) 0.2751(7) 0.101(4) Uani 1 1 d . . . . .
H39A H -0.070774 0.993150 0.226795 0.152 Uiso 1 1 calc R U . . .
H39B H -0.003764 0.975058 0.291035 0.152 Uiso 1 1 calc R U . . .
H39C H -0.092404 1.053498 0.281384 0.152 Uiso 1 1 calc R U . . .
C40 C -0.0628(5) 0.7282(5) 0.1889(4) 0.0564(18) Uani 1 1 d . . . . .
H40 H -0.032082 0.670193 0.193150 0.068 Uiso 1 1 calc R U . . .
C41 C -0.0324(6) 0.7618(5) 0.1256(4) 0.066(2) Uani 1 1 d . . . . .
H41A H -0.056349 0.818536 0.123598 0.099 Uiso 1 1 calc R U . . .
H41B H -0.053911 0.747777 0.085355 0.099 Uiso 1 1 calc R U . . .
H41C H 0.032855 0.740840 0.126992 0.099 Uiso 1 1 calc R U . . .
C42 C -0.1628(6) 0.7508(6) 0.1832(5) 0.073(2) Uani 1 1 d . . . . .
H42A H -0.181604 0.728478 0.224157 0.109 Uiso 1 1 calc R U . . .
H42B H -0.177340 0.731006 0.143431 0.109 Uiso 1 1 calc R U . . .
H42C H -0.193929 0.807580 0.178168 0.109 Uiso 1 1 calc R U . . .
C43 C 0.3599(5) 0.5426(5) 0.4435(4) 0.0587(19) Uani 1 1 d . . . . .
H43 H 0.379895 0.545115 0.398681 0.070 Uiso 1 1 calc R U . . .
C44 C 0.3969(6) 0.5679(5) 0.4939(5) 0.067(2) Uani 1 1 d . . . . .
H44 H 0.441486 0.586926 0.483557 0.080 Uiso 1 1 calc R U . . .
C45 C 0.3681(7) 0.5649(6) 0.5585(5) 0.074(3) Uani 1 1 d . . . . .
H45 H 0.391502 0.582432 0.593659 0.089 Uiso 1 1 calc R U . . .
C46 C 0.3055(6) 0.5362(6) 0.5707(5) 0.070(2) Uani 1 1 d . . . . .
H46 H 0.285800 0.532546 0.615501 0.083 Uiso 1 1 calc R U . . .
C47 C 0.2689(5) 0.5117(5) 0.5194(4) 0.0557(18) Uani 1 1 d . . . . .
H47 H 0.223944 0.492894 0.529281 0.067 Uiso 1 1 calc R U . . .
C48 C 0.0812(5) 0.4711(4) 0.1438(3) 0.0450(14) Uani 1 1 d . . . . .
C49 C 0.0292(5) 0.4359(4) 0.1751(4) 0.0494(16) Uani 1 1 d . . . . .
H49 H 0.056271 0.388624 0.204619 0.059 Uiso 1 1 calc R U . . .
C50 C -0.0616(5) 0.4695(4) 0.1635(4) 0.0501(16) Uani 1 1 d . . . . .
C51 C -0.1023(5) 0.5396(5) 0.1243(4) 0.0541(17) Uani 1 1 d . . . . .
H51 H -0.165430 0.563713 0.119017 0.065 Uiso 1 1 calc R U . . .
C52 C -0.0514(5) 0.5751(4) 0.0925(3) 0.0488(15) Uani 1 1 d . . . . .
H52 H -0.079959 0.623627 0.065024 0.059 Uiso 1 1 calc R U . . .
C53 C 0.0417(5) 0.5409(4) 0.0998(3) 0.0465(15) Uani 1 1 d . . . . .
C54 C 0.0741(5) 0.6318(4) 0.0151(3) 0.0453(14) Uani 1 1 d . . . . .
C55 C 0.1222(4) 0.6800(4) 0.0071(3) 0.0437(14) Uani 1 1 d . . . . .
C56 C 0.0982(5) 0.7405(4) -0.0460(4) 0.0502(16) Uani 1 1 d . . . . .
H56 H 0.129607 0.773278 -0.051390 0.060 Uiso 1 1 calc R U . . .
C57 C 0.0287(5) 0.7525(4) -0.0907(4) 0.0520(17) Uani 1 1 d . . . . .
C58 C -0.0169(5) 0.7043(5) -0.0862(4) 0.0544(17) Uani 1 1 d . . . . .
H58 H -0.063709 0.712594 -0.118188 0.065 Uiso 1 1 calc R U . . .
C59 C 0.0076(5) 0.6438(4) -0.0337(4) 0.0506(16) Uani 1 1 d . . . . .
H59 H -0.021816 0.609488 -0.030922 0.061 Uiso 1 1 calc R U . . .
C60 C 0.2309(5) 0.2862(4) 0.1994(4) 0.0517(16) Uani 1 1 d . . . . .
C61 C 0.2727(5) 0.2537(5) 0.1413(4) 0.0570(18) Uani 1 1 d . . . . .
C62 C 0.2901(6) 0.1769(5) 0.1369(4) 0.068(2) Uani 1 1 d . . . . .
H62 H 0.318519 0.154401 0.098230 0.081 Uiso 1 1 calc R U . . .
C63 C 0.2677(7) 0.1310(5) 0.1869(5) 0.071(2) Uani 1 1 d . . . . .
C64 C 0.2201(7) 0.1667(5) 0.2395(4) 0.065(2) Uani 1 1 d . . . . .
H64 H 0.199664 0.137216 0.271808 0.078 Uiso 1 1 calc R U . . .
C65 C 0.2002(6) 0.2441(4) 0.2480(4) 0.0560(18) Uani 1 1 d . . . . .
C66 C 0.3019(5) 0.2966(5) 0.0824(4) 0.0577(18) Uani 1 1 d . . . . .
H66 H 0.282874 0.351991 0.090600 0.069 Uiso 1 1 calc R U . . .
C67 C 0.2557(7) 0.2948(7) 0.0150(5) 0.080(3) Uani 1 1 d . . . . .
H67A H 0.269785 0.240704 0.008189 0.121 Uiso 1 1 calc R U . . .
H67B H 0.277127 0.319692 -0.022818 0.121 Uiso 1 1 calc R U . . .
H67C H 0.191134 0.322718 0.017118 0.121 Uiso 1 1 calc R U . . .
C68 C 0.4025(6) 0.2612(6) 0.0764(5) 0.078(3) Uani 1 1 d . . . . .
H68A H 0.431427 0.266008 0.117716 0.116 Uiso 1 1 calc R U . . .
H68B H 0.418424 0.288672 0.037143 0.116 Uiso 1 1 calc R U . . .
H68C H 0.422528 0.206146 0.070487 0.116 Uiso 1 1 calc R U . . .
C69 C 0.3029(10) 0.0427(6) 0.1845(5) 0.095(4) Uani 1 1 d . . . . .
H69 H 0.299010 0.033972 0.136154 0.114 Uiso 1 1 calc R U . . .
C70 C 0.4002(10) 0.0056(7) 0.2083(8) 0.119(5) Uani 1 1 d . . . . .
H70A H 0.432467 0.033112 0.183189 0.179 Uiso 1 1 calc R U . . .
H70B H 0.425632 -0.049006 0.200234 0.179 Uiso 1 1 calc R U . . .
H70C H 0.405335 0.008752 0.256944 0.179 Uiso 1 1 calc R U . . .
C71 C 0.2489(9) 0.0056(6) 0.2254(7) 0.105(4) Uani 1 1 d . . . . .
H71A H 0.252000 0.013010 0.273248 0.157 Uiso 1 1 calc R U . . .
H71B H 0.273118 -0.050180 0.221318 0.157 Uiso 1 1 calc R U . . .
H71C H 0.186702 0.029812 0.208172 0.157 Uiso 1 1 calc R U . . .
C72 C 0.1465(6) 0.2723(5) 0.3104(4) 0.0564(18) Uani 1 1 d . . . . .
H72 H 0.124674 0.330201 0.306232 0.068 Uiso 1 1 calc R U . . .
C73 C 0.2080(6) 0.2376(5) 0.3749(4) 0.066(2) Uani 1 1 d . . . . .
H73A H 0.236879 0.180931 0.376278 0.099 Uiso 1 1 calc R U . . .
H73B H 0.172712 0.250833 0.415024 0.099 Uiso 1 1 calc R U . . .
H73C H 0.253507 0.258876 0.374296 0.099 Uiso 1 1 calc R U . . .
C74 C 0.0657(7) 0.2509(6) 0.3154(5) 0.077(3) Uani 1 1 d . . . . .
H74A H 0.033784 0.264416 0.270992 0.115 Uiso 1 1 calc R U . . .
H74B H 0.025849 0.279701 0.348841 0.115 Uiso 1 1 calc R U . . .
H74C H 0.085840 0.194978 0.329449 0.115 Uiso 1 1 calc R U . . .
C75 C 0.2499(5) 0.7805(5) 0.0333(4) 0.0558(18) Uani 1 1 d . . . . .
C76 C 0.2178(6) 0.8189(5) 0.0914(4) 0.0595(19) Uani 1 1 d . . . . .
C77 C 0.1904(7) 0.9000(5) 0.0860(5) 0.076(2) Uani 1 1 d . . . . .
H77 H 0.169998 0.925601 0.125014 0.091 Uiso 1 1 calc R U . . .
C78 C 0.1923(8) 0.9436(6) 0.0258(5) 0.080(3) Uani 1 1 d . . . . .
C79 C 0.2257(7) 0.9040(6) -0.0306(5) 0.075(3) Uani 1 1 d . . . . .
H79 H 0.229074 0.933486 -0.071776 0.090 Uiso 1 1 calc R U . . .
C80 C 0.2541(6) 0.8240(5) -0.0295(4) 0.065(2) Uani 1 1 d . . . . .
C81 C 0.2108(6) 0.7805(5) 0.1620(4) 0.063(2) Uani 1 1 d . . . . .
H81 H 0.205162 0.730726 0.156512 0.076 Uiso 1 1 calc R U . . .
C82 C 0.2978(8) 0.7604(6) 0.2037(5) 0.082(3) Uani 1 1 d . . . . .
H82A H 0.348438 0.727014 0.179762 0.123 Uiso 1 1 calc R U . . .
H82B H 0.295597 0.732982 0.248222 0.123 Uiso 1 1 calc R U . . .
H82C H 0.304837 0.808333 0.209828 0.123 Uiso 1 1 calc R U . . .
C83 C 0.1317(8) 0.8294(6) 0.1988(6) 0.085(3) Uani 1 1 d . . . . .
H83A H 0.139746 0.875293 0.210152 0.127 Uiso 1 1 calc R U . . .
H83B H 0.126298 0.798848 0.240558 0.127 Uiso 1 1 calc R U . . .
H83C H 0.077624 0.845806 0.169669 0.127 Uiso 1 1 calc R U . . .
C84 C 0.1572(10) 1.0326(7) 0.0228(6) 0.100(4) Uani 1 1 d . . . . .
H84 H 0.156548 1.044901 0.070464 0.120 Uiso 1 1 calc R U . . .
C85 C 0.2152(11) 1.0649(8) -0.0150(8) 0.131(5) Uani 1 1 d . . . . .
H85A H 0.277079 1.035600 0.001893 0.196 Uiso 1 1 calc R U . . .
H85B H 0.196432 1.119615 -0.008452 0.196 Uiso 1 1 calc R U . . .
H85C H 0.210283 1.060695 -0.063441 0.196 Uiso 1 1 calc R U . . .
C86 C 0.0589(10) 1.0676(7) -0.0055(7) 0.105(4) Uani 1 1 d . . . . .
H86A H 0.056999 1.056180 -0.052280 0.157 Uiso 1 1 calc R U . . .
H86B H 0.033276 1.124041 -0.004857 0.157 Uiso 1 1 calc R U . . .
H86C H 0.024405 1.044695 0.022655 0.157 Uiso 1 1 calc R U . . .
C87 C 0.2877(8) 0.7904(6) -0.0957(5) 0.087(3) Uani 1 1 d . . . . .
H87 H 0.279214 0.740655 -0.093018 0.104 Uiso 1 1 calc R U . . .
C88 C 0.3789(10) 0.7697(10) -0.0985(8) 0.133(6) Uani 1 1 d . . . . .
H88A H 0.390479 0.816572 -0.109137 0.200 Uiso 1 1 calc R U . . .
H88B H 0.402480 0.735494 -0.133768 0.200 Uiso 1 1 calc R U . . .
H88C H 0.408104 0.742356 -0.054488 0.200 Uiso 1 1 calc R U . . .
C89 C 0.2317(11) 0.8417(9) -0.1580(5) 0.134(6) Uani 1 1 d . . . . .
H89A H 0.168505 0.854332 -0.150688 0.201 Uiso 1 1 calc R U . . .
H89B H 0.249156 0.813820 -0.197914 0.201 Uiso 1 1 calc R U . . .
H89C H 0.241434 0.889714 -0.165414 0.201 Uiso 1 1 calc R U . . .
C90 C 0.2808(5) 0.4863(5) -0.0212(4) 0.0594(19) Uani 1 1 d . . . . .
H90 H 0.218460 0.505243 -0.030558 0.071 Uiso 1 1 calc R U . . .
C91 C 0.3390(6) 0.4611(6) -0.0726(5) 0.069(2) Uani 1 1 d . . . . .
H91 H 0.315916 0.463043 -0.116919 0.083 Uiso 1 1 calc R U . . .
C92 C 0.4292(6) 0.4334(6) -0.0605(5) 0.072(2) Uani 1 1 d . . . . .
H92 H 0.469169 0.416794 -0.095805 0.087 Uiso 1 1 calc R U . . .
C93 C 0.4597(5) 0.4306(5) 0.0040(5) 0.068(2) Uani 1 1 d . . . . .
H93 H 0.521880 0.410405 0.014677 0.082 Uiso 1 1 calc R U . . .
C94 C 0.3996(5) 0.4573(5) 0.0539(5) 0.062(2) Uani 1 1 d . . . . .
H94 H 0.421469 0.456493 0.098302 0.075 Uiso 1 1 calc R U . . .
C95 C 0.4374(8) 0.5383(7) 0.2586(6) 0.109(4) Uani 1 1 d D U . . .
H95 H 0.375156 0.562814 0.264514 0.130 Uiso 1 1 calc R U . . .
C96 C 0.4725(8) 0.4660(7) 0.2392(5) 0.109(3) Uani 1 1 d D U . . .
H96 H 0.434994 0.440082 0.231772 0.131 Uiso 1 1 calc R U . . .
C97 C 0.5616(9) 0.4306(8) 0.2303(7) 0.138(5) Uani 1 1 d D U . . .
H97 H 0.586508 0.379999 0.216516 0.166 Uiso 1 1 calc R U . . .
C98 C 0.6148(8) 0.4686(9) 0.2414(7) 0.143(5) Uani 1 1 d D U . . .
H98 H 0.677167 0.443648 0.236422 0.171 Uiso 1 1 calc R U . . .
C99 C 0.5791(9) 0.5425(9) 0.2597(8) 0.148(6) Uani 1 1 d D U . . .
H99 H 0.615901 0.569584 0.265196 0.177 Uiso 1 1 calc R U . . .
C100 C 0.4906(9) 0.5762(8) 0.2697(7) 0.130(4) Uani 1 1 d D U . . .
H100 H 0.465586 0.626302 0.284415 0.156 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 O8 2.616(5) . ?
Bi1 N1 2.308(6) . ?
Bi1 N2 2.145(6) . ?
Bi1 N3 2.390(6) . ?
Bi1 N4 2.403(6) . ?
Bi2 O4 2.618(5) . ?
Bi2 N5 2.407(6) . ?
Bi2 N6 2.154(6) . ?
Bi2 N7 2.312(6) . ?
Bi2 N8 2.411(6) . ?
Br1 C3 1.900(7) . ?
Br2 C10 1.905(7) . ?
Br3 C50 1.913(7) . ?
Br4 C57 1.904(7) . ?
S1 O1 1.437(6) . ?
S1 O2 1.450(5) . ?
S1 N1 1.612(6) . ?
S1 C13 1.793(8) . ?
S2 O3 1.446(5) . ?
S2 O4 1.462(5) . ?
S2 N3 1.588(6) . ?
S2 C28 1.807(7) . ?
S3 O7 1.442(5) . ?
S3 O8 1.464(5) . ?
S3 N5 1.587(6) . ?
S3 C60 1.807(7) . ?
S4 O5 1.432(6) . ?
S4 O6 1.443(5) . ?
S4 N7 1.609(6) . ?
S4 C75 1.797(8) . ?
N1 C1 1.411(8) . ?
N2 C6 1.406(9) . ?
N2 C7 1.401(9) . ?
N3 C8 1.408(9) . ?
N4 C43 1.337(9) . ?
N4 C47 1.345(10) . ?
N5 C48 1.408(9) . ?
N6 C53 1.403(9) . ?
N6 C54 1.405(9) . ?
N7 C55 1.406(9) . ?
N8 C90 1.333(10) . ?
N8 C94 1.334(10) . ?
C1 C2 1.389(10) . ?
C1 C6 1.408(10) . ?
C2 H2 0.9500 . ?
C2 C3 1.371(10) . ?
C3 C4 1.385(11) . ?
C4 H4 0.9500 . ?
C4 C5 1.382(10) . ?
C5 H5 0.9500 . ?
C5 C6 1.395(10) . ?
C7 C8 1.429(10) . ?
C7 C12 1.401(10) . ?
C8 C9 1.366(10) . ?
C9 H9 0.9500 . ?
C9 C10 1.380(10) . ?
C10 C11 1.386(10) . ?
C11 H11 0.9500 . ?
C11 C12 1.353(10) . ?
C12 H12 0.9500 . ?
C13 C14 1.417(11) . ?
C13 C18 1.419(10) . ?
C14 C15 1.399(12) . ?
C14 C19 1.535(11) . ?
C15 H15 0.9500 . ?
C15 C16 1.369(12) . ?
C16 C17 1.386(13) . ?
C16 C22 1.516(13) . ?
C17 H17 0.9500 . ?
C17 C18 1.394(12) . ?
C18 C25 1.531(12) . ?
C19 H19 1.0000 . ?
C19 C20 1.541(13) . ?
C19 C21 1.513(12) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22 1.0000 . ?
C22 C23 1.479(17) . ?
C22 C24 1.503(16) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25 1.0000 . ?
C25 C26 1.507(13) . ?
C25 C27 1.553(12) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 C29 1.411(10) . ?
C28 C33 1.390(11) . ?
C29 C30 1.370(11) . ?
C29 C34 1.531(11) . ?
C30 H30 0.9500 . ?
C30 C31 1.378(12) . ?
C31 C32 1.396(12) . ?
C31 C37 1.539(12) . ?
C32 H32 0.9500 . ?
C32 C33 1.387(11) . ?
C33 C40 1.554(11) . ?
C34 H34 1.0000 . ?
C34 C35 1.494(12) . ?
C34 C36 1.539(12) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37 1.0000 . ?
C37 C38 1.498(16) . ?
C37 C39 1.511(15) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40 1.0000 . ?
C40 C41 1.518(11) . ?
C40 C42 1.522(12) . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43 0.9500 . ?
C43 C44 1.395(12) . ?
C44 H44 0.9500 . ?
C44 C45 1.367(13) . ?
C45 H45 0.9500 . ?
C45 C46 1.352(13) . ?
C46 H46 0.9500 . ?
C46 C47 1.395(11) . ?
C47 H47 0.9500 . ?
C48 C49 1.384(10) . ?
C48 C53 1.408(10) . ?
C49 H49 0.9500 . ?
C49 C50 1.375(10) . ?
C50 C51 1.367(11) . ?
C51 H51 0.9500 . ?
C51 C52 1.378(10) . ?
C52 H52 0.9500 . ?
C52 C53 1.400(10) . ?
C54 C55 1.424(10) . ?
C54 C59 1.392(10) . ?
C55 C56 1.394(10) . ?
C56 H56 0.9500 . ?
C56 C57 1.375(10) . ?
C57 C58 1.388(11) . ?
C58 H58 0.9500 . ?
C58 C59 1.384(10) . ?
C59 H59 0.9500 . ?
C60 C61 1.414(11) . ?
C60 C65 1.401(11) . ?
C61 C62 1.378(12) . ?
C61 C66 1.532(11) . ?
C62 H62 0.9500 . ?
C62 C63 1.388(13) . ?
C63 C64 1.376(13) . ?
C63 C69 1.539(13) . ?
C64 H64 0.9500 . ?
C64 C65 1.396(11) . ?
C65 C72 1.538(12) . ?
C66 H66 1.0000 . ?
C66 C67 1.550(12) . ?
C66 C68 1.523(12) . ?
C67 H67A 0.9800 . ?
C67 H67B 0.9800 . ?
C67 H67C 0.9800 . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
C69 H69 1.0000 . ?
C69 C70 1.515(18) . ?
C69 C71 1.518(17) . ?
C70 H70A 0.9800 . ?
C70 H70B 0.9800 . ?
C70 H70C 0.9800 . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C71 H71C 0.9800 . ?
C72 H72 1.0000 . ?
C72 C73 1.540(11) . ?
C72 C74 1.534(12) . ?
C73 H73A 0.9800 . ?
C73 H73B 0.9800 . ?
C73 H73C 0.9800 . ?
C74 H74A 0.9800 . ?
C74 H74B 0.9800 . ?
C74 H74C 0.9800 . ?
C75 C76 1.420(12) . ?
C75 C80 1.432(11) . ?
C76 C77 1.407(12) . ?
C76 C81 1.529(11) . ?
C77 H77 0.9500 . ?
C77 C78 1.379(13) . ?
C78 C79 1.406(14) . ?
C78 C84 1.540(15) . ?
C79 H79 0.9500 . ?
C79 C80 1.391(13) . ?
C80 C87 1.530(14) . ?
C81 H81 1.0000 . ?
C81 C82 1.540(13) . ?
C81 C83 1.504(14) . ?
C82 H82A 0.9800 . ?
C82 H82B 0.9800 . ?
C82 H82C 0.9800 . ?
C83 H83A 0.9800 . ?
C83 H83B 0.9800 . ?
C83 H83C 0.9800 . ?
C84 H84 1.0000 . ?
C84 C85 1.482(18) . ?
C84 C86 1.556(18) . ?
C85 H85A 0.9800 . ?
C85 H85B 0.9800 . ?
C85 H85C 0.9800 . ?
C86 H86A 0.9800 . ?
C86 H86B 0.9800 . ?
C86 H86C 0.9800 . ?
C87 H87 1.0000 . ?
C87 C88 1.390(17) . ?
C87 C89 1.528(15) . ?
C88 H88A 0.9800 . ?
C88 H88B 0.9800 . ?
C88 H88C 0.9800 . ?
C89 H89A 0.9800 . ?
C89 H89B 0.9800 . ?
C89 H89C 0.9800 . ?
C90 H90 0.9500 . ?
C90 C91 1.386(11) . ?
C91 H91 0.9500 . ?
C91 C92 1.369(13) . ?
C92 H92 0.9500 . ?
C92 C93 1.364(13) . ?
C93 H93 0.9500 . ?
C93 C94 1.384(12) . ?
C94 H94 0.9500 . ?
C95 H95 0.9500 . ?
C95 C96 1.356(10) . ?
C95 C100 1.366(10) . ?
C96 H96 0.9500 . ?
C96 C97 1.363(10) . ?
C97 H97 0.9500 . ?
C97 C98 1.367(10) . ?
C98 H98 0.9500 . ?
C98 C99 1.374(11) . ?
C99 H99 0.9500 . ?
C99 C100 1.356(11) . ?
C100 H100 0.9500 . ?

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
N1 Bi1 O8 100.28(18) . . ?
N1 Bi1 N3 142.8(2) . . ?
N1 Bi1 N4 85.2(2) . . ?
N2 Bi1 O8 79.75(19) . . ?
N2 Bi1 N1 73.4(2) . . ?
N2 Bi1 N3 69.9(2) . . ?
N2 Bi1 N4 92.3(2) . . ?
N3 Bi1 O8 79.37(18) . . ?
N3 Bi1 N4 90.2(2) . . ?
N4 Bi1 O8 168.55(18) . . ?
N5 Bi2 O4 80.07(18) . . ?
N5 Bi2 N8 89.6(2) . . ?
N6 Bi2 O4 79.73(19) . . ?
N6 Bi2 N5 69.9(2) . . ?
N6 Bi2 N7 73.5(2) . . ?
N6 Bi2 N8 92.4(2) . . ?
N7 Bi2 O4 99.59(18) . . ?
N7 Bi2 N5 142.9(2) . . ?
N7 Bi2 N8 85.8(2) . . ?
N8 Bi2 O4 168.67(18) . . ?
O1 S1 O2 115.5(3) . . ?
O1 S1 N1 110.8(3) . . ?
O1 S1 C13 109.0(3) . . ?
O2 S1 N1 103.9(3) . . ?
O2 S1 C13 108.8(3) . . ?
N1 S1 C13 108.5(3) . . ?
O3 S2 O4 114.6(3) . . ?
O3 S2 N3 104.9(3) . . ?
O3 S2 C28 108.4(3) . . ?
O4 S2 N3 112.0(3) . . ?
O4 S2 C28 106.8(3) . . ?
N3 S2 C28 110.1(3) . . ?
O7 S3 O8 114.7(3) . . ?
O7 S3 N5 105.0(3) . . ?
O7 S3 C60 108.1(3) . . ?
O8 S3 N5 112.2(3) . . ?
O8 S3 C60 106.7(3) . . ?
N5 S3 C60 110.1(3) . . ?
O5 S4 O6 115.3(4) . . ?
O5 S4 N7 110.8(3) . . ?
O5 S4 C75 109.6(4) . . ?
O6 S4 N7 104.2(3) . . ?
O6 S4 C75 108.8(4) . . ?
N7 S4 C75 107.9(3) . . ?
S2 O4 Bi2 125.4(3) . . ?
S3 O8 Bi1 125.6(3) . . ?
S1 N1 Bi1 112.4(3) . . ?
C1 N1 Bi1 113.9(4) . . ?
C1 N1 S1 122.4(5) . . ?
C6 N2 Bi1 118.2(5) . . ?
C7 N2 Bi1 117.4(4) . . ?
C7 N2 C6 123.2(6) . . ?
S2 N3 Bi1 115.1(3) . . ?
C8 N3 Bi1 111.0(4) . . ?
C8 N3 S2 123.4(5) . . ?
C43 N4 Bi1 116.5(5) . . ?
C43 N4 C47 118.8(7) . . ?
C47 N4 Bi1 123.4(5) . . ?
S3 N5 Bi2 114.3(3) . . ?
C48 N5 Bi2 109.9(4) . . ?
C48 N5 S3 124.3(5) . . ?
C53 N6 Bi2 116.7(4) . . ?
C53 N6 C54 123.8(6) . . ?
C54 N6 Bi2 118.1(4) . . ?
S4 N7 Bi2 112.5(3) . . ?
C55 N7 Bi2 113.9(4) . . ?
C55 N7 S4 122.1(5) . . ?
C90 N8 Bi2 123.6(5) . . ?
C90 N8 C94 119.2(7) . . ?
C94 N8 Bi2 116.0(5) . . ?
C2 C1 N1 124.6(6) . . ?
C2 C1 C6 120.3(6) . . ?
C6 C1 N1 115.1(6) . . ?
C1 C2 H2 120.1 . . ?
C3 C2 C1 119.9(7) . . ?
C3 C2 H2 120.1 . . ?
C2 C3 Br1 118.9(6) . . ?
C2 C3 C4 121.7(7) . . ?
C4 C3 Br1 119.3(5) . . ?
C3 C4 H4 121.1 . . ?
C5 C4 C3 117.8(7) . . ?
C5 C4 H4 121.1 . . ?
C4 C5 H5 118.6 . . ?
C4 C5 C6 122.7(7) . . ?
C6 C5 H5 118.6 . . ?
N2 C6 C1 117.8(6) . . ?
C5 C6 N2 124.8(7) . . ?
C5 C6 C1 117.4(6) . . ?
N2 C7 C8 116.4(6) . . ?
C12 C7 N2 126.1(7) . . ?
C12 C7 C8 117.1(7) . . ?
N3 C8 C7 113.2(6) . . ?
C9 C8 N3 127.3(7) . . ?
C9 C8 C7 119.5(6) . . ?
C8 C9 H9 119.5 . . ?
C8 C9 C10 121.0(7) . . ?
C10 C9 H9 119.5 . . ?
C9 C10 Br2 119.2(6) . . ?
C9 C10 C11 120.5(7) . . ?
C11 C10 Br2 120.3(5) . . ?
C10 C11 H11 120.5 . . ?
C12 C11 C10 119.0(7) . . ?
C12 C11 H11 120.5 . . ?
C7 C12 H12 118.7 . . ?
C11 C12 C7 122.7(7) . . ?
C11 C12 H12 118.7 . . ?
C14 C13 S1 117.9(6) . . ?
C14 C13 C18 119.8(7) . . ?
C18 C13 S1 122.4(6) . . ?
C13 C14 C19 126.1(7) . . ?
C15 C14 C13 118.3(7) . . ?
C15 C14 C19 115.6(7) . . ?
C14 C15 H15 118.4 . . ?
C16 C15 C14 123.3(8) . . ?
C16 C15 H15 118.4 . . ?
C15 C16 C17 117.2(8) . . ?
C15 C16 C22 122.1(9) . . ?
C17 C16 C22 120.7(8) . . ?
C16 C17 H17 118.2 . . ?
C16 C17 C18 123.7(8) . . ?
C18 C17 H17 118.2 . . ?
C13 C18 C25 125.7(7) . . ?
C17 C18 C13 117.7(7) . . ?
C17 C18 C25 116.5(7) . . ?
C14 C19 H19 108.1 . . ?
C14 C19 C20 109.5(7) . . ?
C20 C19 H19 108.1 . . ?
C21 C19 C14 113.3(7) . . ?
C21 C19 H19 108.1 . . ?
C21 C19 C20 109.5(8) . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C16 C22 H22 106.7 . . ?
C23 C22 C16 113.1(10) . . ?
C23 C22 H22 106.7 . . ?
C23 C22 C24 112.8(9) . . ?
C24 C22 C16 110.3(9) . . ?
C24 C22 H22 106.7 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C18 C25 H25 107.8 . . ?
C18 C25 C27 112.7(8) . . ?
C26 C25 C18 109.5(8) . . ?
C26 C25 H25 107.8 . . ?
C26 C25 C27 111.1(8) . . ?
C27 C25 H25 107.8 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C29 C28 S2 115.7(6) . . ?
C33 C28 S2 122.9(6) . . ?
C33 C28 C29 120.8(7) . . ?
C28 C29 C34 125.8(7) . . ?
C30 C29 C28 118.2(7) . . ?
C30 C29 C34 116.0(7) . . ?
C29 C30 H30 118.5 . . ?
C29 C30 C31 122.9(8) . . ?
C31 C30 H30 118.5 . . ?
C30 C31 C32 117.3(8) . . ?
C30 C31 C37 121.0(8) . . ?
C32 C31 C37 121.5(8) . . ?
C31 C32 H32 118.8 . . ?
C33 C32 C31 122.3(8) . . ?
C33 C32 H32 118.8 . . ?
C28 C33 C40 127.4(7) . . ?
C32 C33 C28 118.0(7) . . ?
C32 C33 C40 114.6(7) . . ?
C29 C34 H34 108.3 . . ?
C29 C34 C36 109.6(7) . . ?
C35 C34 C29 112.0(7) . . ?
C35 C34 H34 108.3 . . ?
C35 C34 C36 110.4(8) . . ?
C36 C34 H34 108.3 . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C34 C36 H36A 109.5 . . ?
C34 C36 H36B 109.5 . . ?
C34 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C31 C37 H37 107.3 . . ?
C38 C37 C31 113.2(9) . . ?
C38 C37 H37 107.3 . . ?
C38 C37 C39 111.3(9) . . ?
C39 C37 C31 110.2(8) . . ?
C39 C37 H37 107.3 . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C37 C39 H39A 109.5 . . ?
C37 C39 H39B 109.5 . . ?
C37 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C33 C40 H40 108.4 . . ?
C41 C40 C33 109.4(7) . . ?
C41 C40 H40 108.4 . . ?
C41 C40 C42 110.2(7) . . ?
C42 C40 C33 111.8(7) . . ?
C42 C40 H40 108.4 . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C40 C42 H42A 109.5 . . ?
C40 C42 H42B 109.5 . . ?
C40 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
N4 C43 H43 118.9 . . ?
N4 C43 C44 122.3(8) . . ?
C44 C43 H43 118.9 . . ?
C43 C44 H44 120.4 . . ?
C45 C44 C43 119.2(8) . . ?
C45 C44 H44 120.4 . . ?
C44 C45 H45 121.0 . . ?
C46 C45 C44 118.0(8) . . ?
C46 C45 H45 121.0 . . ?
C45 C46 H46 119.0 . . ?
C45 C46 C47 121.9(9) . . ?
C47 C46 H46 119.0 . . ?
N4 C47 C46 119.7(8) . . ?
N4 C47 H47 120.1 . . ?
C46 C47 H47 120.1 . . ?
C49 C48 N5 125.4(6) . . ?
C49 C48 C53 120.4(7) . . ?
C53 C48 N5 114.2(6) . . ?
C48 C49 H49 120.1 . . ?
C50 C49 C48 119.8(7) . . ?
C50 C49 H49 120.1 . . ?
C49 C50 Br3 119.3(6) . . ?
C51 C50 Br3 119.7(6) . . ?
C51 C50 C49 121.0(7) . . ?
C50 C51 H51 120.1 . . ?
C50 C51 C52 119.7(7) . . ?
C52 C51 H51 120.1 . . ?
C51 C52 H52 119.4 . . ?
C51 C52 C53 121.2(7) . . ?
C53 C52 H52 119.4 . . ?
N6 C53 C48 116.9(6) . . ?
C52 C53 N6 125.3(7) . . ?
C52 C53 C48 117.6(6) . . ?
N6 C54 C55 117.6(6) . . ?
C59 C54 N6 124.3(7) . . ?
C59 C54 C55 118.1(6) . . ?
N7 C55 C54 115.3(6) . . ?
C56 C55 N7 124.9(6) . . ?
C56 C55 C54 119.7(6) . . ?
C55 C56 H56 120.2 . . ?
C57 C56 C55 119.6(7) . . ?
C57 C56 H56 120.2 . . ?
C56 C57 Br4 118.0(6) . . ?
C56 C57 C58 122.0(7) . . ?
C58 C57 Br4 119.9(5) . . ?
C57 C58 H58 120.9 . . ?
C59 C58 C57 118.2(7) . . ?
C59 C58 H58 120.9 . . ?
C54 C59 H59 119.0 . . ?
C58 C59 C54 122.1(7) . . ?
C58 C59 H59 119.0 . . ?
C61 C60 S3 115.8(6) . . ?
C65 C60 S3 122.8(6) . . ?
C65 C60 C61 121.0(7) . . ?
C60 C61 C66 125.4(7) . . ?
C62 C61 C60 118.1(8) . . ?
C62 C61 C66 116.5(7) . . ?
C61 C62 H62 118.7 . . ?
C61 C62 C63 122.6(8) . . ?
C63 C62 H62 118.7 . . ?
C62 C63 C69 119.6(9) . . ?
C64 C63 C62 117.3(8) . . ?
C64 C63 C69 122.9(9) . . ?
C63 C64 H64 118.2 . . ?
C63 C64 C65 123.5(8) . . ?
C65 C64 H64 118.2 . . ?
C60 C65 C72 128.0(7) . . ?
C64 C65 C60 117.0(8) . . ?
C64 C65 C72 115.0(7) . . ?
C61 C66 H66 108.5 . . ?
C61 C66 C67 109.8(7) . . ?
C67 C66 H66 108.5 . . ?
C68 C66 C61 111.8(7) . . ?
C68 C66 H66 108.5 . . ?
C68 C66 C67 109.6(7) . . ?
C66 C67 H67A 109.5 . . ?
C66 C67 H67B 109.5 . . ?
C66 C67 H67C 109.5 . . ?
H67A C67 H67B 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
C66 C68 H68A 109.5 . . ?
C66 C68 H68B 109.5 . . ?
C66 C68 H68C 109.5 . . ?
H68A C68 H68B 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C63 C69 H69 107.9 . . ?
C70 C69 C63 108.9(10) . . ?
C70 C69 H69 107.9 . . ?
C70 C69 C71 111.4(10) . . ?
C71 C69 C63 112.8(10) . . ?
C71 C69 H69 107.9 . . ?
C69 C70 H70A 109.5 . . ?
C69 C70 H70B 109.5 . . ?
C69 C70 H70C 109.5 . . ?
H70A C70 H70B 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
C69 C71 H71A 109.5 . . ?
C69 C71 H71B 109.5 . . ?
C69 C71 H71C 109.5 . . ?
H71A C71 H71B 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
C65 C72 H72 108.4 . . ?
C65 C72 C73 109.3(7) . . ?
C73 C72 H72 108.4 . . ?
C74 C72 C65 111.7(7) . . ?
C74 C72 H72 108.4 . . ?
C74 C72 C73 110.6(7) . . ?
C72 C73 H73A 109.5 . . ?
C72 C73 H73B 109.5 . . ?
C72 C73 H73C 109.5 . . ?
H73A C73 H73B 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
C72 C74 H74A 109.5 . . ?
C72 C74 H74B 109.5 . . ?
C72 C74 H74C 109.5 . . ?
H74A C74 H74B 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
C76 C75 S4 118.1(6) . . ?
C76 C75 C80 120.2(8) . . ?
C80 C75 S4 121.6(7) . . ?
C75 C76 C81 126.3(7) . . ?
C77 C76 C75 118.9(8) . . ?
C77 C76 C81 114.8(8) . . ?
C76 C77 H77 118.9 . . ?
C78 C77 C76 122.2(9) . . ?
C78 C77 H77 118.9 . . ?
C77 C78 C79 117.8(9) . . ?
C77 C78 C84 119.3(10) . . ?
C79 C78 C84 122.9(9) . . ?
C78 C79 H79 118.2 . . ?
C80 C79 C78 123.6(8) . . ?
C80 C79 H79 118.2 . . ?
C75 C80 C87 125.8(8) . . ?
C79 C80 C75 117.3(9) . . ?
C79 C80 C87 116.9(8) . . ?
C76 C81 H81 108.0 . . ?
C76 C81 C82 108.7(7) . . ?
C82 C81 H81 108.0 . . ?
C83 C81 C76 113.5(8) . . ?
C83 C81 H81 108.0 . . ?
C83 C81 C82 110.6(8) . . ?
C81 C82 H82A 109.5 . . ?
C81 C82 H82B 109.5 . . ?
C81 C82 H82C 109.5 . . ?
H82A C82 H82B 109.5 . . ?
H82A C82 H82C 109.5 . . ?
H82B C82 H82C 109.5 . . ?
C81 C83 H83A 109.5 . . ?
C81 C83 H83B 109.5 . . ?
C81 C83 H83C 109.5 . . ?
H83A C83 H83B 109.5 . . ?
H83A C83 H83C 109.5 . . ?
H83B C83 H83C 109.5 . . ?
C78 C84 H84 107.3 . . ?
C78 C84 C86 107.7(10) . . ?
C85 C84 C78 112.7(12) . . ?
C85 C84 H84 107.3 . . ?
C85 C84 C86 114.2(11) . . ?
C86 C84 H84 107.3 . . ?
C84 C85 H85A 109.5 . . ?
C84 C85 H85B 109.5 . . ?
C84 C85 H85C 109.5 . . ?
H85A C85 H85B 109.5 . . ?
H85A C85 H85C 109.5 . . ?
H85B C85 H85C 109.5 . . ?
C84 C86 H86A 109.5 . . ?
C84 C86 H86B 109.5 . . ?
C84 C86 H86C 109.5 . . ?
H86A C86 H86B 109.5 . . ?
H86A C86 H86C 109.5 . . ?
H86B C86 H86C 109.5 . . ?
C80 C87 H87 105.9 . . ?
C88 C87 C80 110.2(12) . . ?
C88 C87 H87 105.9 . . ?
C88 C87 C89 115.6(11) . . ?
C89 C87 C80 112.6(9) . . ?
C89 C87 H87 105.9 . . ?
C87 C88 H88A 109.5 . . ?
C87 C88 H88B 109.5 . . ?
C87 C88 H88C 109.5 . . ?
H88A C88 H88B 109.5 . . ?
H88A C88 H88C 109.5 . . ?
H88B C88 H88C 109.5 . . ?
C87 C89 H89A 109.5 . . ?
C87 C89 H89B 109.5 . . ?
C87 C89 H89C 109.5 . . ?
H89A C89 H89B 109.5 . . ?
H89A C89 H89C 109.5 . . ?
H89B C89 H89C 109.5 . . ?
N8 C90 H90 119.8 . . ?
N8 C90 C91 120.4(8) . . ?
C91 C90 H90 119.8 . . ?
C90 C91 H91 119.5 . . ?
C92 C91 C90 121.0(9) . . ?
C92 C91 H91 119.5 . . ?
C91 C92 H92 121.2 . . ?
C93 C92 C91 117.7(8) . . ?
C93 C92 H92 121.2 . . ?
C92 C93 H93 120.1 . . ?
C92 C93 C94 119.7(8) . . ?
C94 C93 H93 120.1 . . ?
N8 C94 C93 121.9(8) . . ?
N8 C94 H94 119.0 . . ?
C93 C94 H94 119.0 . . ?
C96 C95 H95 119.7 . . ?
C96 C95 C100 120.6(10) . . ?
C100 C95 H95 119.7 . . ?
C95 C96 H96 119.9 . . ?
C95 C96 C97 120.2(10) . . ?
C97 C96 H96 119.9 . . ?
C96 C97 H97 120.4 . . ?
C96 C97 C98 119.2(11) . . ?
C98 C97 H97 120.4 . . ?
C97 C98 H98 119.6 . . ?
C97 C98 C99 120.8(11) . . ?
C99 C98 H98 119.6 . . ?
C98 C99 H99 120.4 . . ?
C100 C99 C98 119.2(11) . . ?
C100 C99 H99 120.4 . . ?
C95 C100 H100 120.0 . . ?
C99 C100 C95 120.1(11) . . ?
C99 C100 H100 120.0 . . ?

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
_geom_hbond_publ_flag
C19 H19 N1 1.00 2.55 3.348(10) 136.5 . yes
C25 H25 O1 1.00 2.05 2.765(10) 126.3 . yes
C27 H27B Br1 0.98 2.97 3.855(14) 150.2 . yes
C34 H34 N3 1.00 2.41 3.224(10) 138.3 . yes
C34 H34 N4 1.00 2.78 3.607(11) 139.8 . yes
C40 H40 O4 1.00 2.08 2.784(10) 125.9 . yes
C66 H66 N5 1.00 2.38 3.203(10) 138.5 . yes
C66 H66 N8 1.00 2.80 3.620(11) 139.7 . yes
C72 H72 O8 1.00 2.08 2.801(9) 126.9 . yes
C81 H81 N7 1.00 2.54 3.327(10) 135.4 . yes
C87 H87 O5 1.00 1.99 2.762(12) 132.3 . yes
C89 H89A Br4 0.98 2.96 3.874(18) 155.4 . yes
C95 H95 O3 0.95 2.64 3.588(13) 174.4 . yes
C96 H96 O7 0.95 2.72 3.668(13) 176.1 . yes
C98 H98 Br3 0.95 3.06 3.976(12) 161.8 1_655 yes
C99 H99 Br2 0.95 3.08 3.962(13) 155.2 1_655 yes

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
Bi1 N1 C1 C2 -171.9(5) . . . . ?
Bi1 N1 C1 C6 9.3(7) . . . . ?
Bi1 N2 C6 C1 -10.0(8) . . . . ?
Bi1 N2 C6 C5 167.6(5) . . . . ?
Bi1 N2 C7 C8 -28.0(8) . . . . ?
Bi1 N2 C7 C12 145.6(6) . . . . ?
Bi1 N3 C8 C7 23.8(7) . . . . ?
Bi1 N3 C8 C9 -154.9(6) . . . . ?
Bi1 N4 C43 C44 -167.4(6) . . . . ?
Bi1 N4 C47 C46 166.0(6) . . . . ?
Bi2 N5 C48 C49 -155.0(6) . . . . ?
Bi2 N5 C48 C53 23.9(7) . . . . ?
Bi2 N6 C53 C48 -28.7(8) . . . . ?
Bi2 N6 C53 C52 146.2(6) . . . . ?
Bi2 N6 C54 C55 -10.0(8) . . . . ?
Bi2 N6 C54 C59 167.9(5) . . . . ?
Bi2 N7 C55 C54 8.6(7) . . . . ?
Bi2 N7 C55 C56 -173.4(5) . . . . ?
Bi2 N8 C90 C91 166.8(6) . . . . ?
Bi2 N8 C94 C93 -168.7(7) . . . . ?
Br1 C3 C4 C5 179.4(6) . . . . ?
Br2 C10 C11 C12 -173.8(6) . . . . ?
Br3 C50 C51 C52 -173.8(6) . . . . ?
Br4 C57 C58 C59 179.3(6) . . . . ?
S1 N1 C1 C2 -31.0(9) . . . . ?
S1 N1 C1 C6 150.1(5) . . . . ?
S1 C13 C14 C15 176.2(6) . . . . ?
S1 C13 C14 C19 -2.9(11) . . . . ?
S1 C13 C18 C17 -176.6(6) . . . . ?
S1 C13 C18 C25 0.7(11) . . . . ?
S2 N3 C8 C7 166.8(5) . . . . ?
S2 N3 C8 C9 -11.9(10) . . . . ?
S2 C28 C29 C30 165.2(6) . . . . ?
S2 C28 C29 C34 -14.0(10) . . . . ?
S2 C28 C33 C32 -164.2(6) . . . . ?
S2 C28 C33 C40 13.8(11) . . . . ?
S3 N5 C48 C49 -14.2(10) . . . . ?
S3 N5 C48 C53 164.8(5) . . . . ?
S3 C60 C61 C62 166.6(6) . . . . ?
S3 C60 C61 C66 -12.4(10) . . . . ?
S3 C60 C65 C64 -166.5(6) . . . . ?
S3 C60 C65 C72 13.4(11) . . . . ?
S4 N7 C55 C54 149.2(5) . . . . ?
S4 N7 C55 C56 -32.8(9) . . . . ?
S4 C75 C76 C77 -176.9(7) . . . . ?
S4 C75 C76 C81 4.3(11) . . . . ?
S4 C75 C80 C79 176.7(7) . . . . ?
S4 C75 C80 C87 -3.7(12) . . . . ?
O1 S1 N1 Bi1 96.1(3) . . . . ?
O1 S1 N1 C1 -45.3(6) . . . . ?
O1 S1 C13 C14 -172.3(6) . . . . ?
O1 S1 C13 C18 6.8(7) . . . . ?
O2 S1 N1 Bi1 -28.6(4) . . . . ?
O2 S1 N1 C1 -170.0(5) . . . . ?
O2 S1 C13 C14 -45.5(7) . . . . ?
O2 S1 C13 C18 133.6(6) . . . . ?
O3 S2 O4 Bi2 17.0(5) . . . . ?
O3 S2 N3 Bi1 -35.7(4) . . . . ?
O3 S2 N3 C8 -177.4(5) . . . . ?
O3 S2 C28 C29 -47.0(6) . . . . ?
O3 S2 C28 C33 123.9(7) . . . . ?
O4 S2 N3 Bi1 89.2(4) . . . . ?
O4 S2 N3 C8 -52.4(6) . . . . ?
O4 S2 C28 C29 -171.0(5) . . . . ?
O4 S2 C28 C33 -0.1(7) . . . . ?
O5 S4 N7 Bi2 95.6(4) . . . . ?
O5 S4 N7 C55 -45.6(6) . . . . ?
O5 S4 C75 C76 -177.0(6) . . . . ?
O5 S4 C75 C80 6.2(8) . . . . ?
O6 S4 N7 Bi2 -29.0(4) . . . . ?
O6 S4 N7 C55 -170.1(5) . . . . ?
O6 S4 C75 C76 -50.2(7) . . . . ?
O6 S4 C75 C80 133.1(7) . . . . ?
O7 S3 O8 Bi1 16.1(4) . . . . ?
O7 S3 N5 Bi2 -36.9(4) . . . . ?
O7 S3 N5 C48 -176.2(5) . . . . ?
O7 S3 C60 C61 -48.3(6) . . . . ?
O7 S3 C60 C65 124.5(7) . . . . ?
O8 S3 N5 Bi2 88.3(4) . . . . ?
O8 S3 N5 C48 -51.0(6) . . . . ?
O8 S3 C60 C61 -172.1(6) . . . . ?
O8 S3 C60 C65 0.7(7) . . . . ?
N1 S1 C13 C14 67.0(7) . . . . ?
N1 S1 C13 C18 -113.9(6) . . . . ?
N1 C1 C2 C3 -178.6(6) . . . . ?
N1 C1 C6 N2 -0.2(9) . . . . ?
N1 C1 C6 C5 -178.0(6) . . . . ?
N2 C7 C8 N3 -0.2(9) . . . . ?
N2 C7 C8 C9 178.7(6) . . . . ?
N2 C7 C12 C11 -177.6(7) . . . . ?
N3 S2 O4 Bi2 -102.4(4) . . . . ?
N3 S2 C28 C29 67.2(6) . . . . ?
N3 S2 C28 C33 -121.9(7) . . . . ?
N3 C8 C9 C10 177.9(7) . . . . ?
N4 C43 C44 C45 -0.4(13) . . . . ?
N5 S3 O8 Bi1 -103.6(4) . . . . ?
N5 S3 C60 C61 65.9(7) . . . . ?
N5 S3 C60 C65 -121.4(6) . . . . ?
N5 C48 C49 C50 178.6(7) . . . . ?
N5 C48 C53 N6 0.1(9) . . . . ?
N5 C48 C53 C52 -175.2(6) . . . . ?
N6 C54 C55 N7 0.2(9) . . . . ?
N6 C54 C55 C56 -177.8(6) . . . . ?
N6 C54 C59 C58 177.3(7) . . . . ?
N7 S4 C75 C76 62.2(7) . . . . ?
N7 S4 C75 C80 -114.5(7) . . . . ?
N7 C55 C56 C57 -178.6(7) . . . . ?
N8 C90 C91 C92 0.1(14) . . . . ?
C1 C2 C3 Br1 179.9(5) . . . . ?
C1 C2 C3 C4 -3.1(11) . . . . ?
C2 C1 C6 N2 -179.2(6) . . . . ?
C2 C1 C6 C5 3.1(10) . . . . ?
C2 C3 C4 C5 2.5(12) . . . . ?
C3 C4 C5 C6 1.1(11) . . . . ?
C4 C5 C6 N2 178.6(7) . . . . ?
C4 C5 C6 C1 -3.8(10) . . . . ?
C6 N2 C7 C8 165.0(6) . . . . ?
C6 N2 C7 C12 -21.5(11) . . . . ?
C6 C1 C2 C3 0.2(10) . . . . ?
C7 N2 C6 C1 157.0(6) . . . . ?
C7 N2 C6 C5 -25.4(10) . . . . ?
C7 C8 C9 C10 -0.8(10) . . . . ?
C8 C7 C12 C11 -4.1(11) . . . . ?
C8 C9 C10 Br2 174.4(5) . . . . ?
C8 C9 C10 C11 -3.8(11) . . . . ?
C9 C10 C11 C12 4.3(11) . . . . ?
C10 C11 C12 C7 -0.3(11) . . . . ?
C12 C7 C8 N3 -174.3(6) . . . . ?
C12 C7 C8 C9 4.6(10) . . . . ?
C13 S1 N1 Bi1 -144.3(3) . . . . ?
C13 S1 N1 C1 74.4(6) . . . . ?
C13 C14 C15 C16 1.9(13) . . . . ?
C13 C14 C19 C20 98.7(10) . . . . ?
C13 C14 C19 C21 -138.6(8) . . . . ?
C13 C18 C25 C26 -92.3(10) . . . . ?
C13 C18 C25 C27 143.6(9) . . . . ?
C14 C13 C18 C17 2.5(11) . . . . ?
C14 C13 C18 C25 179.8(8) . . . . ?
C14 C15 C16 C17 -0.5(14) . . . . ?
C14 C15 C16 C22 177.6(9) . . . . ?
C15 C14 C19 C20 -80.4(10) . . . . ?
C15 C14 C19 C21 42.2(10) . . . . ?
C15 C16 C17 C18 0.0(15) . . . . ?
C15 C16 C22 C23 126.2(11) . . . . ?
C15 C16 C22 C24 -106.4(11) . . . . ?
C16 C17 C18 C13 -1.0(13) . . . . ?
C16 C17 C18 C25 -178.6(9) . . . . ?
C17 C16 C22 C23 -55.8(14) . . . . ?
C17 C16 C22 C24 71.6(13) . . . . ?
C17 C18 C25 C26 85.0(10) . . . . ?
C17 C18 C25 C27 -39.1(12) . . . . ?
C18 C13 C14 C15 -2.9(11) . . . . ?
C18 C13 C14 C19 178.0(7) . . . . ?
C19 C14 C15 C16 -178.9(9) . . . . ?
C22 C16 C17 C18 -178.1(9) . . . . ?
C28 S2 O4 Bi2 137.0(3) . . . . ?
C28 S2 N3 Bi1 -152.2(3) . . . . ?
C28 S2 N3 C8 66.2(6) . . . . ?
C28 C29 C30 C31 0.3(13) . . . . ?
C28 C29 C34 C35 117.2(9) . . . . ?
C28 C29 C34 C36 -120.0(9) . . . . ?
C28 C33 C40 C41 -104.7(9) . . . . ?
C28 C33 C40 C42 132.9(9) . . . . ?
C29 C28 C33 C32 6.2(11) . . . . ?
C29 C28 C33 C40 -175.8(7) . . . . ?
C29 C30 C31 C32 4.6(13) . . . . ?
C29 C30 C31 C37 -170.9(9) . . . . ?
C30 C29 C34 C35 -62.0(10) . . . . ?
C30 C29 C34 C36 60.8(10) . . . . ?
C30 C31 C32 C33 -4.2(13) . . . . ?
C30 C31 C37 C38 -144.2(10) . . . . ?
C30 C31 C37 C39 90.5(11) . . . . ?
C31 C32 C33 C28 -1.0(13) . . . . ?
C31 C32 C33 C40 -179.3(8) . . . . ?
C32 C31 C37 C38 40.5(13) . . . . ?
C32 C31 C37 C39 -84.8(12) . . . . ?
C32 C33 C40 C41 73.4(9) . . . . ?
C32 C33 C40 C42 -49.0(10) . . . . ?
C33 C28 C29 C30 -5.9(11) . . . . ?
C33 C28 C29 C34 175.0(7) . . . . ?
C34 C29 C30 C31 179.5(8) . . . . ?
C37 C31 C32 C33 171.2(9) . . . . ?
C43 N4 C47 C46 -0.8(11) . . . . ?
C43 C44 C45 C46 1.0(14) . . . . ?
C44 C45 C46 C47 -1.5(15) . . . . ?
C45 C46 C47 N4 1.4(14) . . . . ?
C47 N4 C43 C44 0.3(12) . . . . ?
C48 C49 C50 Br3 174.2(5) . . . . ?
C48 C49 C50 C51 -3.7(11) . . . . ?
C49 C48 C53 N6 179.1(6) . . . . ?
C49 C48 C53 C52 3.8(10) . . . . ?
C49 C50 C51 C52 4.0(12) . . . . ?
C50 C51 C52 C53 -0.4(11) . . . . ?
C51 C52 C53 N6 -178.4(7) . . . . ?
C51 C52 C53 C48 -3.4(10) . . . . ?
C53 N6 C54 C55 156.1(6) . . . . ?
C53 N6 C54 C59 -26.0(11) . . . . ?
C53 C48 C49 C50 -0.3(11) . . . . ?
C54 N6 C53 C48 165.0(6) . . . . ?
C54 N6 C53 C52 -20.0(11) . . . . ?
C54 C55 C56 C57 -0.7(10) . . . . ?
C55 C54 C59 C58 -4.9(11) . . . . ?
C55 C56 C57 Br4 -180.0(5) . . . . ?
C55 C56 C57 C58 -2.3(12) . . . . ?
C56 C57 C58 C59 1.7(12) . . . . ?
C57 C58 C59 C54 2.0(12) . . . . ?
C59 C54 C55 N7 -177.8(6) . . . . ?
C59 C54 C55 C56 4.2(10) . . . . ?
C60 S3 O8 Bi1 135.7(3) . . . . ?
C60 S3 N5 Bi2 -153.0(3) . . . . ?
C60 S3 N5 C48 67.7(6) . . . . ?
C60 C61 C62 C63 0.5(13) . . . . ?
C60 C61 C66 C67 -122.1(9) . . . . ?
C60 C61 C66 C68 116.0(9) . . . . ?
C60 C65 C72 C73 -105.6(9) . . . . ?
C60 C65 C72 C74 131.6(9) . . . . ?
C61 C60 C65 C64 5.9(11) . . . . ?
C61 C60 C65 C72 -174.2(7) . . . . ?
C61 C62 C63 C64 5.3(14) . . . . ?
C61 C62 C63 C69 -169.8(9) . . . . ?
C62 C61 C66 C67 58.8(10) . . . . ?
C62 C61 C66 C68 -63.0(10) . . . . ?
C62 C63 C64 C65 -5.6(14) . . . . ?
C62 C63 C69 C70 76.0(12) . . . . ?
C62 C63 C69 C71 -159.8(9) . . . . ?
C63 C64 C65 C60 0.2(13) . . . . ?
C63 C64 C65 C72 -179.7(8) . . . . ?
C64 C63 C69 C70 -98.8(13) . . . . ?
C64 C63 C69 C71 25.4(14) . . . . ?
C64 C65 C72 C73 74.3(9) . . . . ?
C64 C65 C72 C74 -48.5(10) . . . . ?
C65 C60 C61 C62 -6.2(12) . . . . ?
C65 C60 C61 C66 174.7(7) . . . . ?
C66 C61 C62 C63 179.6(8) . . . . ?
C69 C63 C64 C65 169.3(9) . . . . ?
C75 S4 N7 Bi2 -144.5(3) . . . . ?
C75 S4 N7 C55 74.4(6) . . . . ?
C75 C76 C77 C78 1.2(15) . . . . ?
C75 C76 C81 C82 91.1(10) . . . . ?
C75 C76 C81 C83 -145.4(9) . . . . ?
C75 C80 C87 C88 -89.1(13) . . . . ?
C75 C80 C87 C89 140.3(11) . . . . ?
C76 C75 C80 C79 0.0(12) . . . . ?
C76 C75 C80 C87 179.6(9) . . . . ?
C76 C77 C78 C79 -2.2(16) . . . . ?
C76 C77 C78 C84 177.1(10) . . . . ?
C77 C76 C81 C82 -87.8(10) . . . . ?
C77 C76 C81 C83 35.7(11) . . . . ?
C77 C78 C79 C80 2.1(16) . . . . ?
C77 C78 C84 C85 137.2(12) . . . . ?
C77 C78 C84 C86 -96.0(13) . . . . ?
C78 C79 C80 C75 -1.0(14) . . . . ?
C78 C79 C80 C87 179.3(10) . . . . ?
C79 C78 C84 C85 -43.6(17) . . . . ?
C79 C78 C84 C86 83.2(14) . . . . ?
C79 C80 C87 C88 90.5(12) . . . . ?
C79 C80 C87 C89 -40.1(15) . . . . ?
C80 C75 C76 C77 0.0(12) . . . . ?
C80 C75 C76 C81 -178.9(8) . . . . ?
C81 C76 C77 C78 -179.8(9) . . . . ?
C84 C78 C79 C80 -177.1(11) . . . . ?
C90 N8 C94 C93 -0.7(12) . . . . ?
C90 C91 C92 C93 0.9(14) . . . . ?
C91 C92 C93 C94 -1.8(14) . . . . ?
C92 C93 C94 N8 1.8(14) . . . . ?
C94 N8 C90 C91 -0.2(12) . . . . ?
C95 C96 C97 C98 0.2(15) . . . . ?
C96 C95 C100 C99 2(2) . . . . ?
C96 C97 C98 C99 -2(2) . . . . ?
C97 C98 C99 C100 3(2) . . . . ?
C98 C99 C100 C95 -3(2) . . . . ?
C100 C95 C96 C97 -0.3(14) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.017 -0.005 0.134 8.9 0.0 ?
2 0.000 0.000 0.500 525.8 93.2 '2 C6H6'
3 -0.017 0.005 0.866 8.9 0.0 ?
4 0.500 0.000 0.000 572.3 91.5 '2 C6H6'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
# end Validation Reply Form
_olex2_submission_special_instructions 'No special instructions were received'
# start Validation Reply Form
_vrf_PLAT971_mo_2022_08_25_jdm_sc_tjh186_0m_a 
;
PROBLEM: Check Calcd Resid. Dens.  2.12Ang From C2              2.97 eA-3  
RESPONSE: A mu*r value of 1, 2, and 5 gave rise to a final solution with max 
peak of 4.7, 4.4, and 3.2 respectively. For the final solution, mu*r of 5 was
 chosen.
;
_vrf_PLAT973_mo_2022_08_25_jdm_sc_tjh186_0m_a 
;
PROBLEM: Check Calcd Positive Resid. Density on       Bi2       3.03 eA-3  
RESPONSE: A mu*r value of 1, 2, and 5 gave rise to a final solution with max 
peak of 4.7, 4.4, and 3.2 respectively. For the final solution, mu*r of 5 was
 chosen.
;
