# Supplementary Information (SI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2025

####################################################################### 
# 
# 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_X
_database_code_depnum_ccdc_archive 'CCDC 2414625'
loop_
_audit_author_name
_audit_author_address
'DanDan Huang'
;University of Chinese Academy of Sciences
China
;
_audit_update_record             
;
2025-01-05 deposited with the CCDC.	2025-02-24 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C63 H64.67 Bi2 Br8 N1.67 O4 P2 S2.33'
_chemical_formula_weight         2103.09

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'
Br Br -0.2901 2.4595 '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'
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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   15.4274(3)
_cell_length_b                   12.1720(2)
_cell_length_c                   18.5678(3)
_cell_angle_alpha                90
_cell_angle_beta                 95.656(2)
_cell_angle_gamma                90
_cell_volume                     3469.73(11)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    16302
_cell_measurement_theta_min      1.9960
_cell_measurement_theta_max      29.4440

_exptl_crystal_description       block
_exptl_crystal_colour            'light brown'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.013
_exptl_crystal_F_000             1999
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    9.833
_shelx_estimated_absorpt_T_min   0.244
_shelx_estimated_absorpt_T_max   0.244
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  XtaLAB
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            39784
_diffrn_reflns_av_unetI/netI     0.0421
_diffrn_reflns_av_R_equivalents  0.0428
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         2.004
_diffrn_reflns_theta_max         30.896
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.837
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.837
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.837
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             9180
_reflns_number_gt                7934
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0037P)²+11.7053P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         9180
_refine_ls_number_parameters     424
_refine_ls_number_restraints     336
_refine_ls_R_factor_all          0.0506
_refine_ls_R_factor_gt           0.0373
_refine_ls_wR_factor_ref         0.0577
_refine_ls_wR_factor_gt          0.0552
_refine_ls_goodness_of_fit_ref   1.098
_refine_ls_restrained_S_all      1.079
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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 0.33514(2) 0.59699(2) 0.66552(2) 0.01263(4) Uani 1 1 d . . . . .
Br1 Br 0.14964(2) 0.55518(3) 0.64030(2) 0.01630(8) Uani 1 1 d . . . . .
Br2 Br 0.51386(3) 0.61601(4) 0.70831(3) 0.03091(11) Uani 1 1 d . . . . .
Br3 Br 0.31010(3) 0.79983(4) 0.72378(2) 0.02488(10) Uani 1 1 d . . . . .
Br4 Br 0.34437(11) 0.6868(2) 0.53104(6) 0.0232(3) Uani 0.834(9) 1 d . . P A 1
Br4B Br 0.3591(4) 0.7168(7) 0.5377(3) 0.0232(3) Uani 0.166(9) 1 d . . P A 2
S1 S 0.44952(6) 0.39756(9) 0.56920(5) 0.01825(19) Uani 1 1 d D . . . .
O2 O 0.36893(17) 0.4199(2) 0.60869(16) 0.0222(6) Uani 1 1 d D . . . .
O1 O 0.3216(3) 0.4735(4) 0.7707(2) 0.0284(10) Uani 0.833(6) 1 d . U P A 1
N1 N 0.3711(3) 0.4796(5) 0.8320(3) 0.0285(11) Uani 0.833(6) 1 d . U P A 1
C1 C 0.4468(5) 0.4233(6) 0.8431(5) 0.0279(16) Uani 0.833(6) 1 d . U P A 1
H1A H 0.464868 0.378095 0.805624 0.033 Uiso 0.833(6) 1 calc R U P A 1
C2 C 0.4979(3) 0.4307(5) 0.9076(3) 0.0245(12) Uani 0.833(6) 1 d . U P A 1
H2A H 0.550792 0.390310 0.914104 0.029 Uiso 0.833(6) 1 calc R U P A 1
C3 C 0.4736(3) 0.4965(4) 0.9641(3) 0.0217(11) Uani 0.833(6) 1 d . U P A 1
C4 C 0.3957(4) 0.5557(5) 0.9498(3) 0.0273(12) Uani 0.833(6) 1 d . U P A 1
H4A H 0.376394 0.601791 0.986248 0.033 Uiso 0.833(6) 1 calc R U P A 1
C5 C 0.3477(3) 0.5483(5) 0.8849(3) 0.0273(13) Uani 0.833(6) 1 d . U P A 1
H5A H 0.296710 0.591862 0.876045 0.033 Uiso 0.833(6) 1 calc R U P A 1
O1B O 0.3397(13) 0.520(2) 0.7872(10) 0.029(5) Uani 0.167(6) 1 d D U P A 2
S2 S 0.4099(7) 0.5258(8) 0.8494(4) 0.039(3) Uani 0.167(6) 1 d D U P A 2
C34 C 0.475(2) 0.406(3) 0.844(2) 0.032(9) Uani 0.167(6) 1 d D U P A 2
H34A H 0.532368 0.427304 0.830433 0.048 Uiso 0.167(6) 1 calc R U P A 2
H34B H 0.446702 0.356293 0.807780 0.048 Uiso 0.167(6) 1 calc R U P A 2
H34C H 0.481489 0.369859 0.891388 0.048 Uiso 0.167(6) 1 calc R U P A 2
C35 C 0.355(2) 0.508(3) 0.9290(10) 0.041(7) Uani 0.167(6) 1 d D U P A 2
H35A H 0.314146 0.568107 0.933170 0.062 Uiso 0.167(6) 1 calc R U P A 2
H35B H 0.398032 0.506698 0.971619 0.062 Uiso 0.167(6) 1 calc R U P A 2
H35C H 0.323357 0.437724 0.925857 0.062 Uiso 0.167(6) 1 calc R U P A 2
C7 C 0.4208(3) 0.2818(4) 0.5128(3) 0.0297(11) Uani 1 1 d D . . . .
H7A H 0.471100 0.259404 0.487945 0.045 Uiso 1 1 calc R U . . .
H7B H 0.372465 0.301688 0.476844 0.045 Uiso 1 1 calc R U . . .
H7C H 0.402951 0.220924 0.542507 0.045 Uiso 1 1 calc R U . . .
C8 C 0.5250(3) 0.3316(4) 0.6340(2) 0.0267(10) Uani 1 1 d . . . . .
H8A H 0.574033 0.303072 0.609833 0.040 Uiso 1 1 calc R U . . .
H8B H 0.496011 0.270778 0.656536 0.040 Uiso 1 1 calc R U . . .
H8C H 0.546543 0.384637 0.671245 0.040 Uiso 1 1 calc R U . . .
P1 P 0.06417(6) 0.23535(8) 0.49814(5) 0.0143(2) Uani 1 1 d . . . . .
C9 C 0.0420(2) 0.1730(3) 0.4114(2) 0.0167(8) Uani 1 1 d . . . . .
C10 C 0.1119(3) 0.1540(3) 0.3697(2) 0.0210(9) Uani 1 1 d . . . . .
H10A H 0.170100 0.160376 0.391349 0.025 Uiso 1 1 calc R U . . .
C11 C 0.0962(3) 0.1262(3) 0.2973(2) 0.0243(9) Uani 1 1 d . . . . .
H11A H 0.143387 0.112076 0.269390 0.029 Uiso 1 1 calc R U . . .
C12 C 0.0106(3) 0.1190(4) 0.2657(2) 0.0273(10) Uani 1 1 d . . . . .
H12A H -0.000386 0.101467 0.215809 0.033 Uiso 1 1 calc R U . . .
C13 C -0.0584(3) 0.1370(4) 0.3063(2) 0.0254(10) Uani 1 1 d . . . . .
H13A H -0.116500 0.130866 0.284302 0.030 Uiso 1 1 calc R U . . .
C14 C -0.0432(3) 0.1643(3) 0.3796(2) 0.0199(8) Uani 1 1 d . . . . .
H14A H -0.090665 0.176878 0.407430 0.024 Uiso 1 1 calc R U . . .
C15 C 0.1609(2) 0.1773(3) 0.5447(2) 0.0171(8) Uani 1 1 d . . . . .
C16 C 0.2086(3) 0.2386(4) 0.5988(2) 0.0208(9) Uani 1 1 d . . . . .
H16A H 0.195530 0.313935 0.605781 0.025 Uiso 1 1 calc R U . . .
C17 C 0.2753(3) 0.1877(4) 0.6422(3) 0.0276(10) Uani 1 1 d . . . . .
H17A H 0.308768 0.229039 0.678412 0.033 Uiso 1 1 calc R U . . .
C18 C 0.2937(3) 0.0776(4) 0.6333(2) 0.0255(10) Uani 1 1 d . . . . .
H18A H 0.338908 0.043502 0.663920 0.031 Uiso 1 1 calc R U . . .
C19 C 0.2465(3) 0.0168(4) 0.5799(2) 0.0256(10) Uani 1 1 d . . . . .
H19A H 0.259531 -0.058668 0.573762 0.031 Uiso 1 1 calc R U . . .
C20 C 0.1798(3) 0.0667(3) 0.5351(2) 0.0210(9) Uani 1 1 d . . . . .
H20A H 0.147419 0.025276 0.498335 0.025 Uiso 1 1 calc R U . . .
C21 C -0.0210(2) 0.2176(3) 0.5569(2) 0.0175(8) Uani 1 1 d . . . . .
C22 C -0.0971(3) 0.2797(4) 0.5470(2) 0.0220(9) Uani 1 1 d . . . . .
H22A H -0.107934 0.325269 0.505595 0.026 Uiso 1 1 calc R U . . .
C23 C -0.1572(3) 0.2745(4) 0.5981(2) 0.0267(10) Uani 1 1 d . . . . .
H23A H -0.208917 0.317339 0.591803 0.032 Uiso 1 1 calc R U . . .
C24 C -0.1418(3) 0.2073(4) 0.6578(2) 0.0279(10) Uani 1 1 d . . . . .
H24A H -0.182695 0.204411 0.692797 0.033 Uiso 1 1 calc R U . . .
C25 C -0.0674(3) 0.1443(4) 0.6667(2) 0.0253(9) Uani 1 1 d . . . . .
H25A H -0.057733 0.097015 0.707420 0.030 Uiso 1 1 calc R U . . .
C26 C -0.0066(3) 0.1493(3) 0.6169(2) 0.0208(9) Uani 1 1 d . . . . .
H26A H 0.044913 0.106229 0.623688 0.025 Uiso 1 1 calc R U . . .
C27 C 0.0727(2) 0.3815(3) 0.4822(2) 0.0155(8) Uani 1 1 d . . . . .
H27A H 0.014412 0.410238 0.464610 0.019 Uiso 1 1 calc R U . . .
H27B H 0.091415 0.418393 0.528622 0.019 Uiso 1 1 calc R U . . .
C28 C 0.1359(2) 0.4108(3) 0.4279(2) 0.0151(7) Uani 1 1 d . . . . .
C29 C 0.1080(2) 0.4091(3) 0.3536(2) 0.0179(8) Uani 1 1 d . . . . .
H29A H 0.048786 0.393652 0.337776 0.022 Uiso 1 1 calc R U . . .
C30 C 0.1667(3) 0.4301(3) 0.3033(2) 0.0220(9) Uani 1 1 d . . . . .
H30A H 0.147975 0.427373 0.253020 0.026 Uiso 1 1 calc R U . . .
C31 C 0.2529(3) 0.4550(4) 0.3262(2) 0.0236(9) Uani 1 1 d . . . . .
H31A H 0.293330 0.468382 0.291785 0.028 Uiso 1 1 calc R U . . .
C32 C 0.2794(3) 0.4603(4) 0.3993(2) 0.0260(10) Uani 1 1 d . . . . .
H32A H 0.337839 0.479774 0.415031 0.031 Uiso 1 1 calc R U . . .
C33 C 0.2218(3) 0.4375(3) 0.4498(2) 0.0200(8) Uani 1 1 d . . . . .
H33A H 0.241204 0.440125 0.499963 0.024 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 O1B 2.440(19) . ?
Bi1 O2 2.477(3) . ?
Bi1 O1 2.489(4) . ?
Bi1 Br3 2.7383(4) . ?
Bi1 Br4 2.7422(9) . ?
Bi1 Br2 2.8026(4) . ?
Bi1 Br4B 2.841(6) . ?
Bi1 Br1 2.8991(4) . ?
S1 O2 1.529(3) . ?
S1 C8 1.781(4) . ?
S1 C7 1.785(4) . ?
O1 N1 1.308(6) . ?
N1 C1 1.353(9) . ?
N1 C5 1.365(7) . ?
C1 C2 1.370(9) . ?
C1 H1A 0.9500 . ?
C2 C3 1.401(7) . ?
C2 H2A 0.9500 . ?
C3 C4 1.403(7) . ?
C3 C3 1.493(10) 3_667 ?
C4 C5 1.353(8) . ?
C4 H4A 0.9500 . ?
C5 H5A 0.9500 . ?
O1B S2 1.505(14) . ?
S2 C34 1.773(17) . ?
S2 C35 1.787(16) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
P1 C9 1.782(4) . ?
P1 C15 1.794(4) . ?
P1 C21 1.802(4) . ?
P1 C27 1.811(4) . ?
C9 C14 1.391(5) . ?
C9 C10 1.407(6) . ?
C10 C11 1.385(6) . ?
C10 H10A 0.9500 . ?
C11 C12 1.394(6) . ?
C11 H11A 0.9500 . ?
C12 C13 1.381(6) . ?
C12 H12A 0.9500 . ?
C13 C14 1.398(6) . ?
C13 H13A 0.9500 . ?
C14 H14A 0.9500 . ?
C15 C20 1.393(6) . ?
C15 C16 1.401(6) . ?
C16 C17 1.389(6) . ?
C16 H16A 0.9500 . ?
C17 C18 1.384(7) . ?
C17 H17A 0.9500 . ?
C18 C19 1.385(6) . ?
C18 H18A 0.9500 . ?
C19 C20 1.397(6) . ?
C19 H19A 0.9500 . ?
C20 H20A 0.9500 . ?
C21 C26 1.391(6) . ?
C21 C22 1.393(6) . ?
C22 C23 1.391(6) . ?
C22 H22A 0.9500 . ?
C23 C24 1.380(6) . ?
C23 H23A 0.9500 . ?
C24 C25 1.378(6) . ?
C24 H24A 0.9500 . ?
C25 C26 1.381(6) . ?
C25 H25A 0.9500 . ?
C26 H26A 0.9500 . ?
C27 C28 1.511(5) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 C33 1.386(5) . ?
C28 C29 1.405(5) . ?
C29 C30 1.389(6) . ?
C29 H29A 0.9500 . ?
C30 C31 1.389(6) . ?
C30 H30A 0.9500 . ?
C31 C32 1.379(6) . ?
C31 H31A 0.9500 . ?
C32 C33 1.384(6) . ?
C32 H32A 0.9500 . ?
C33 H33A 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
O1B Bi1 O2 94.2(6) . . ?
O2 Bi1 O1 81.15(14) . . ?
O1B Bi1 Br3 88.4(6) . . ?
O2 Bi1 Br3 175.14(7) . . ?
O1 Bi1 Br3 102.05(12) . . ?
O2 Bi1 Br4 85.81(8) . . ?
O1 Bi1 Br4 166.13(13) . . ?
Br3 Bi1 Br4 91.28(5) . . ?
O1B Bi1 Br2 80.3(5) . . ?
O2 Bi1 Br2 87.15(6) . . ?
O1 Bi1 Br2 89.06(10) . . ?
Br3 Bi1 Br2 89.238(13) . . ?
Br4 Bi1 Br2 95.01(4) . . ?
O1B Bi1 Br4B 167.5(6) . . ?
O2 Bi1 Br4B 92.33(18) . . ?
Br3 Bi1 Br4B 84.38(17) . . ?
Br2 Bi1 Br4B 89.38(15) . . ?
O1B Bi1 Br1 91.2(5) . . ?
O2 Bi1 Br1 91.39(6) . . ?
O1 Bi1 Br1 82.13(10) . . ?
Br3 Bi1 Br1 92.671(12) . . ?
Br4 Bi1 Br1 93.54(5) . . ?
Br2 Bi1 Br1 171.190(14) . . ?
Br4B Bi1 Br1 99.37(15) . . ?
O2 S1 C8 105.37(19) . . ?
O2 S1 C7 104.79(19) . . ?
C8 S1 C7 98.6(2) . . ?
S1 O2 Bi1 125.06(16) . . ?
N1 O1 Bi1 124.2(4) . . ?
O1 N1 C1 121.6(5) . . ?
O1 N1 C5 119.3(5) . . ?
C1 N1 C5 119.1(6) . . ?
N1 C1 C2 120.9(7) . . ?
N1 C1 H1A 119.5 . . ?
C2 C1 H1A 119.5 . . ?
C1 C2 C3 121.3(5) . . ?
C1 C2 H2A 119.4 . . ?
C3 C2 H2A 119.4 . . ?
C2 C3 C4 116.0(5) . . ?
C2 C3 C3 122.5(6) . 3_667 ?
C4 C3 C3 121.5(6) . 3_667 ?
C5 C4 C3 121.2(5) . . ?
C5 C4 H4A 119.4 . . ?
C3 C4 H4A 119.4 . . ?
C4 C5 N1 121.4(5) . . ?
C4 C5 H5A 119.3 . . ?
N1 C5 H5A 119.3 . . ?
S2 O1B Bi1 130.2(13) . . ?
O1B S2 C34 106.8(13) . . ?
O1B S2 C35 105.4(12) . . ?
C34 S2 C35 105(2) . . ?
S2 C34 H34A 109.5 . . ?
S2 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
S2 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
S2 C35 H35A 109.5 . . ?
S2 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
S2 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
S1 C7 H7A 109.5 . . ?
S1 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
S1 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
S1 C8 H8A 109.5 . . ?
S1 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
S1 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C9 P1 C15 110.12(19) . . ?
C9 P1 C21 114.19(18) . . ?
C15 P1 C21 106.42(19) . . ?
C9 P1 C27 106.32(18) . . ?
C15 P1 C27 113.26(19) . . ?
C21 P1 C27 106.63(18) . . ?
C14 C9 C10 119.8(4) . . ?
C14 C9 P1 120.4(3) . . ?
C10 C9 P1 118.6(3) . . ?
C11 C10 C9 120.3(4) . . ?
C11 C10 H10A 119.8 . . ?
C9 C10 H10A 119.8 . . ?
C10 C11 C12 119.4(4) . . ?
C10 C11 H11A 120.3 . . ?
C12 C11 H11A 120.3 . . ?
C13 C12 C11 120.7(4) . . ?
C13 C12 H12A 119.7 . . ?
C11 C12 H12A 119.7 . . ?
C12 C13 C14 120.2(4) . . ?
C12 C13 H13A 119.9 . . ?
C14 C13 H13A 119.9 . . ?
C9 C14 C13 119.6(4) . . ?
C9 C14 H14A 120.2 . . ?
C13 C14 H14A 120.2 . . ?
C20 C15 C16 120.3(4) . . ?
C20 C15 P1 119.6(3) . . ?
C16 C15 P1 119.3(3) . . ?
C17 C16 C15 119.0(4) . . ?
C17 C16 H16A 120.5 . . ?
C15 C16 H16A 120.5 . . ?
C18 C17 C16 120.8(4) . . ?
C18 C17 H17A 119.6 . . ?
C16 C17 H17A 119.6 . . ?
C17 C18 C19 120.2(4) . . ?
C17 C18 H18A 119.9 . . ?
C19 C18 H18A 119.9 . . ?
C18 C19 C20 120.0(4) . . ?
C18 C19 H19A 120.0 . . ?
C20 C19 H19A 120.0 . . ?
C15 C20 C19 119.7(4) . . ?
C15 C20 H20A 120.2 . . ?
C19 C20 H20A 120.2 . . ?
C26 C21 C22 119.7(4) . . ?
C26 C21 P1 119.2(3) . . ?
C22 C21 P1 120.7(3) . . ?
C23 C22 C21 119.7(4) . . ?
C23 C22 H22A 120.1 . . ?
C21 C22 H22A 120.1 . . ?
C24 C23 C22 120.0(4) . . ?
C24 C23 H23A 120.0 . . ?
C22 C23 H23A 120.0 . . ?
C25 C24 C23 120.2(4) . . ?
C25 C24 H24A 119.9 . . ?
C23 C24 H24A 119.9 . . ?
C24 C25 C26 120.5(4) . . ?
C24 C25 H25A 119.7 . . ?
C26 C25 H25A 119.7 . . ?
C25 C26 C21 119.8(4) . . ?
C25 C26 H26A 120.1 . . ?
C21 C26 H26A 120.1 . . ?
C28 C27 P1 113.8(3) . . ?
C28 C27 H27A 108.8 . . ?
P1 C27 H27A 108.8 . . ?
C28 C27 H27B 108.8 . . ?
P1 C27 H27B 108.8 . . ?
H27A C27 H27B 107.7 . . ?
C33 C28 C29 118.9(4) . . ?
C33 C28 C27 121.4(3) . . ?
C29 C28 C27 119.7(3) . . ?
C30 C29 C28 120.1(4) . . ?
C30 C29 H29A 120.0 . . ?
C28 C29 H29A 120.0 . . ?
C29 C30 C31 120.2(4) . . ?
C29 C30 H30A 119.9 . . ?
C31 C30 H30A 119.9 . . ?
C32 C31 C30 119.6(4) . . ?
C32 C31 H31A 120.2 . . ?
C30 C31 H31A 120.2 . . ?
C31 C32 C33 120.7(4) . . ?
C31 C32 H32A 119.7 . . ?
C33 C32 H32A 119.7 . . ?
C32 C33 C28 120.5(4) . . ?
C32 C33 H33A 119.7 . . ?
C28 C33 H33A 119.7 . . ?

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
C8 S1 O2 Bi1 97.5(2) . . . . ?
C7 S1 O2 Bi1 -159.0(2) . . . . ?
Bi1 O1 N1 C1 -89.4(7) . . . . ?
Bi1 O1 N1 C5 87.5(6) . . . . ?
O1 N1 C1 C2 180.0(6) . . . . ?
C5 N1 C1 C2 3.0(11) . . . . ?
N1 C1 C2 C3 0.0(11) . . . . ?
C1 C2 C3 C4 -1.6(8) . . . . ?
C1 C2 C3 C3 178.1(7) . . . 3_667 ?
C2 C3 C4 C5 0.2(8) . . . . ?
C3 C3 C4 C5 -179.4(6) 3_667 . . . ?
C3 C4 C5 N1 2.8(9) . . . . ?
O1 N1 C5 C4 178.6(6) . . . . ?
C1 N1 C5 C4 -4.4(10) . . . . ?
Bi1 O1B S2 C34 -93(2) . . . . ?
Bi1 O1B S2 C35 155.4(19) . . . . ?
C15 P1 C9 C14 150.8(3) . . . . ?
C21 P1 C9 C14 31.2(4) . . . . ?
C27 P1 C9 C14 -86.1(4) . . . . ?
C15 P1 C9 C10 -42.3(4) . . . . ?
C21 P1 C9 C10 -162.0(3) . . . . ?
C27 P1 C9 C10 80.7(3) . . . . ?
C14 C9 C10 C11 -0.4(6) . . . . ?
P1 C9 C10 C11 -167.3(3) . . . . ?
C9 C10 C11 C12 1.1(6) . . . . ?
C10 C11 C12 C13 -1.4(7) . . . . ?
C11 C12 C13 C14 0.9(7) . . . . ?
C10 C9 C14 C13 -0.1(6) . . . . ?
P1 C9 C14 C13 166.6(3) . . . . ?
C12 C13 C14 C9 -0.1(6) . . . . ?
C9 P1 C15 C20 -34.6(4) . . . . ?
C21 P1 C15 C20 89.7(4) . . . . ?
C27 P1 C15 C20 -153.4(3) . . . . ?
C9 P1 C15 C16 155.8(3) . . . . ?
C21 P1 C15 C16 -79.9(4) . . . . ?
C27 P1 C15 C16 36.9(4) . . . . ?
C20 C15 C16 C17 0.6(6) . . . . ?
P1 C15 C16 C17 170.2(3) . . . . ?
C15 C16 C17 C18 -1.2(6) . . . . ?
C16 C17 C18 C19 1.1(7) . . . . ?
C17 C18 C19 C20 -0.4(7) . . . . ?
C16 C15 C20 C19 0.1(6) . . . . ?
P1 C15 C20 C19 -169.4(3) . . . . ?
C18 C19 C20 C15 -0.2(6) . . . . ?
C9 P1 C21 C26 109.9(3) . . . . ?
C15 P1 C21 C26 -11.9(4) . . . . ?
C27 P1 C21 C26 -133.0(3) . . . . ?
C9 P1 C21 C22 -76.6(4) . . . . ?
C15 P1 C21 C22 161.7(3) . . . . ?
C27 P1 C21 C22 40.5(4) . . . . ?
C26 C21 C22 C23 1.4(6) . . . . ?
P1 C21 C22 C23 -172.2(3) . . . . ?
C21 C22 C23 C24 -0.7(7) . . . . ?
C22 C23 C24 C25 -0.6(7) . . . . ?
C23 C24 C25 C26 1.3(7) . . . . ?
C24 C25 C26 C21 -0.6(7) . . . . ?
C22 C21 C26 C25 -0.7(6) . . . . ?
P1 C21 C26 C25 172.9(3) . . . . ?
C9 P1 C27 C28 -52.4(3) . . . . ?
C15 P1 C27 C28 68.7(3) . . . . ?
C21 P1 C27 C28 -174.6(3) . . . . ?
P1 C27 C28 C33 -94.1(4) . . . . ?
P1 C27 C28 C29 84.7(4) . . . . ?
C33 C28 C29 C30 2.3(6) . . . . ?
C27 C28 C29 C30 -176.5(4) . . . . ?
C28 C29 C30 C31 -1.4(6) . . . . ?
C29 C30 C31 C32 -0.9(6) . . . . ?
C30 C31 C32 C33 2.1(7) . . . . ?
C31 C32 C33 C28 -1.1(7) . . . . ?
C29 C28 C33 C32 -1.1(6) . . . . ?
C27 C28 C33 C32 177.7(4) . . . . ?

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
C2^a H2A^a Br4^a 0.95 3.08 3.935(6) 151.1 2_646 yes
C4^a H4A^a Br4^a 0.95 2.76 3.601(6) 147.4 4_576 yes
C34^b H34A^b Br3 0.98 3.13 3.89(3) 134.9 2_646 yes
C34^b H34B^b Br2 0.98 3.01 3.68(3) 126.4 2_646 yes
C7 H7A Br4^a 0.98 2.98 3.810(5) 143.7 3_666 yes
C7 H7A Br4B^b 0.98 2.72 3.611(8) 150.8 3_666 yes
C8 H8A Br4^a 0.98 3.02 3.836(4) 142.1 3_666 yes
C8 H8A Br4B^b 0.98 3.03 3.851(7) 142.1 3_666 yes
C8 H8C Br2 0.98 2.95 3.737(5) 137.6 . yes
C8 H8C Br3 0.98 2.98 3.503(4) 114.3 2_646 yes
C16 H16A Br1 0.95 3.10 4.050(5) 175.6 . yes
C22 H22A Br1 0.95 3.09 4.030(4) 172.3 3_566 yes
C27 H27A Br1 0.99 3.07 3.999(4) 157.5 3_566 yes
C27 H27B Br1 0.99 2.74 3.716(4) 168.6 . yes

_refine_diff_density_max         1.797
_refine_diff_density_min         -1.299
_refine_diff_density_rms         0.147



