# Supplementary Information (SI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 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 2365627'
loop_
_audit_author_name
_audit_author_address
'Abdusalam Ablez'
; Fujian Institute of Research on the Structure of Matter
China
;
_audit_update_record             
;
2024-06-25 deposited with the CCDC.	2024-11-25 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            'C12 H30 Bi Cl6 N3 S3'
_chemical_formula_weight         734.25

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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_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+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   8.0704(2)
_cell_length_b                   22.4062(5)
_cell_length_c                   13.7318(3)
_cell_angle_alpha                90
_cell_angle_beta                 101.415(2)
_cell_angle_gamma                90
_cell_volume                     2433.96(10)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    17851
_cell_measurement_theta_min      2.3600
_cell_measurement_theta_max      30.9190

_exptl_crystal_description       block
_exptl_crystal_colour            yellowish
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.004
_exptl_crystal_F_000             1424
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    8.164
_shelx_estimated_absorpt_T_min   0.374
_shelx_estimated_absorpt_T_max   0.496
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.70898
_exptl_absorpt_correction_T_max  1.00000
_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 Synergy R, HyPix'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            28445
_diffrn_reflns_av_unetI/netI     0.0316
_diffrn_reflns_av_R_equivalents  0.0343
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         1.765
_diffrn_reflns_theta_max         30.800
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.818
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.818
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.818
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             6245
_reflns_number_gt                5367
_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)+(0.0076P)²+0.7530P] 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         6245
_refine_ls_number_parameters     226
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0277
_refine_ls_R_factor_gt           0.0201
_refine_ls_wR_factor_ref         0.0366
_refine_ls_wR_factor_gt          0.0355
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_restrained_S_all      1.055
_refine_ls_shift/su_max          0.003
_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 0.51546(2) 0.35515(2) 0.65101(2) 0.00861(3) Uani 1 1 d . . . . .
Cl1 Cl 0.25666(7) 0.27780(2) 0.64993(5) 0.01554(12) Uani 1 1 d . . . . .
Cl2 Cl 0.76323(8) 0.26884(2) 0.67274(5) 0.01675(12) Uani 1 1 d . . . . .
Cl3 Cl 0.77833(7) 0.43105(2) 0.66937(4) 0.01365(12) Uani 1 1 d . . . . .
Cl4 Cl 0.27837(7) 0.43981(2) 0.62911(4) 0.01482(12) Uani 1 1 d . . . . .
Cl5 Cl 0.53943(8) 0.35830(2) 0.84546(4) 0.01454(11) Uani 1 1 d . . . . .
Cl6 Cl 0.50162(7) 0.34820(2) 0.44740(4) 0.01434(12) Uani 1 1 d . . . . .
S1 S 1.15091(9) 0.04598(3) 0.61862(5) 0.02152(15) Uani 1 1 d . . . . .
N1 N 0.8940(3) 0.12162(8) 0.71611(16) 0.0123(4) Uani 1 1 d . . . . .
H1A H 0.808994 0.128657 0.663098 0.015 Uiso 1 1 calc R U . . .
H1B H 0.865323 0.139346 0.770048 0.015 Uiso 1 1 calc R U . . .
C1 C 1.0527(3) 0.15031(10) 0.69689(18) 0.0111(5) Uani 1 1 d . . . . .
H1C H 1.145341 0.144023 0.755038 0.013 Uiso 1 1 calc R U . . .
H1D H 1.034435 0.193837 0.688142 0.013 Uiso 1 1 calc R U . . .
C2 C 1.1036(3) 0.12471(10) 0.60520(19) 0.0160(5) Uani 1 1 d . . . . .
H2C H 1.204361 0.146241 0.592502 0.019 Uiso 1 1 calc R U . . .
H2D H 1.010702 0.130883 0.547170 0.019 Uiso 1 1 calc R U . . .
C3 C 0.9506(4) 0.02286(11) 0.6461(2) 0.0208(6) Uani 1 1 d . . . . .
H3C H 0.860331 0.030068 0.587047 0.025 Uiso 1 1 calc R U . . .
H3D H 0.954384 -0.020553 0.659773 0.025 Uiso 1 1 calc R U . . .
C4 C 0.9074(3) 0.05543(10) 0.7339(2) 0.0166(5) Uani 1 1 d . . . . .
H4A H 0.798610 0.040246 0.746869 0.020 Uiso 1 1 calc R U . . .
H4B H 0.995770 0.047402 0.793558 0.020 Uiso 1 1 calc R U . . .
S2 S 0.52052(8) 0.13669(3) 0.78682(5) 0.01506(12) Uani 1 1 d . . . . .
N2 N 0.4506(3) 0.13813(8) 1.00531(15) 0.0138(4) Uani 1 1 d . . . . .
H2A H 0.557634 0.135425 1.041688 0.017 Uiso 1 1 calc R U . . .
H2B H 0.378882 0.140052 1.048659 0.017 Uiso 1 1 calc R U . . .
C5 C 0.4126(3) 0.08249(10) 0.94427(19) 0.0156(5) Uani 1 1 d . . . . .
H5A H 0.295351 0.084347 0.905603 0.019 Uiso 1 1 calc R U . . .
H5B H 0.421519 0.047400 0.988820 0.019 Uiso 1 1 calc R U . . .
C6 C 0.5339(3) 0.07536(10) 0.87402(19) 0.0164(5) Uani 1 1 d . . . . .
H6A H 0.508776 0.037545 0.836726 0.020 Uiso 1 1 calc R U . . .
H6B H 0.650780 0.072806 0.913092 0.020 Uiso 1 1 calc R U . . .
C7 C 0.5598(3) 0.19614(10) 0.87719(19) 0.0150(5) Uani 1 1 d . . . . .
H7A H 0.676046 0.192247 0.916629 0.018 Uiso 1 1 calc R U . . .
H7B H 0.551618 0.234984 0.842213 0.018 Uiso 1 1 calc R U . . .
C8 C 0.4357(3) 0.19511(10) 0.94630(19) 0.0148(5) Uani 1 1 d . . . . .
H8A H 0.457429 0.229529 0.992256 0.018 Uiso 1 1 calc R U . . .
H8B H 0.319248 0.198906 0.907049 0.018 Uiso 1 1 calc R U . . .
S3 S 0.53043(8) 0.11253(3) 0.52728(5) 0.01725(13) Uani 1 1 d . . . . .
N3 N 0.5809(3) 0.14871(8) 0.31129(16) 0.0148(4) Uani 1 1 d . . . . .
H3A H 0.472564 0.147649 0.276476 0.018 Uiso 1 1 calc R U . . .
H3B H 0.648355 0.159317 0.268324 0.018 Uiso 1 1 calc R U . . .
C9 C 0.5937(3) 0.19576(11) 0.3901(2) 0.0196(6) Uani 1 1 d . . . . .
H9A H 0.563112 0.234960 0.358348 0.024 Uiso 1 1 calc R U . . .
H9B H 0.712039 0.198188 0.427042 0.024 Uiso 1 1 calc R U . . .
C10 C 0.4788(3) 0.18244(11) 0.4620(2) 0.0186(5) Uani 1 1 d . . . . .
H10A H 0.360362 0.180857 0.424984 0.022 Uiso 1 1 calc R U . . .
H10B H 0.487442 0.215257 0.510969 0.022 Uiso 1 1 calc R U . . .
C11 C 0.5170(3) 0.06595(11) 0.41868(19) 0.0160(5) Uani 1 1 d . . . . .
H11A H 0.549290 0.024655 0.440067 0.019 Uiso 1 1 calc R U . . .
H11B H 0.398458 0.065164 0.381864 0.019 Uiso 1 1 calc R U . . .
C12 C 0.6297(3) 0.08732(10) 0.34977(19) 0.0150(5) Uani 1 1 d . . . . .
H12A H 0.748680 0.087614 0.385910 0.018 Uiso 1 1 calc R U . . .
H12B H 0.620920 0.059333 0.293193 0.018 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 Cl5 2.6396(6) . ?
Bi1 Cl4 2.6689(6) . ?
Bi1 Cl3 2.6916(6) . ?
Bi1 Cl1 2.7118(6) . ?
Bi1 Cl2 2.7550(6) . ?
Bi1 Cl6 2.7804(6) . ?
S1 C2 1.806(2) . ?
S1 C3 1.807(3) . ?
N1 C1 1.502(3) . ?
N1 C4 1.503(3) . ?
N1 H1A 0.9100 . ?
N1 H1B 0.9100 . ?
C1 C2 1.513(3) . ?
C1 H1C 0.9900 . ?
C1 H1D 0.9900 . ?
C2 H2C 0.9900 . ?
C2 H2D 0.9900 . ?
C3 C4 1.509(3) . ?
C3 H3C 0.9900 . ?
C3 H3D 0.9900 . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
S2 C7 1.805(2) . ?
S2 C6 1.812(2) . ?
N2 C5 1.500(3) . ?
N2 C8 1.504(3) . ?
N2 H2A 0.9100 . ?
N2 H2B 0.9100 . ?
C5 C6 1.513(3) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 C8 1.510(3) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
S3 C11 1.806(3) . ?
S3 C10 1.812(3) . ?
N3 C12 1.498(3) . ?
N3 C9 1.500(3) . ?
N3 H3A 0.9100 . ?
N3 H3B 0.9100 . ?
C9 C10 1.512(4) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 C12 1.514(3) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?

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
Cl5 Bi1 Cl4 90.135(18) . . ?
Cl5 Bi1 Cl3 89.414(18) . . ?
Cl4 Bi1 Cl3 95.488(18) . . ?
Cl5 Bi1 Cl1 85.686(19) . . ?
Cl4 Bi1 Cl1 85.376(18) . . ?
Cl3 Bi1 Cl1 175.029(18) . . ?
Cl5 Bi1 Cl2 90.165(18) . . ?
Cl4 Bi1 Cl2 179.206(18) . . ?
Cl3 Bi1 Cl2 83.780(18) . . ?
Cl1 Bi1 Cl2 95.380(18) . . ?
Cl5 Bi1 Cl6 177.499(18) . . ?
Cl4 Bi1 Cl6 92.362(18) . . ?
Cl3 Bi1 Cl6 90.204(17) . . ?
Cl1 Bi1 Cl6 94.655(18) . . ?
Cl2 Bi1 Cl6 87.336(18) . . ?
C2 S1 C3 96.99(12) . . ?
C1 N1 C4 114.50(18) . . ?
C1 N1 H1A 108.6 . . ?
C4 N1 H1A 108.6 . . ?
C1 N1 H1B 108.6 . . ?
C4 N1 H1B 108.6 . . ?
H1A N1 H1B 107.6 . . ?
N1 C1 C2 111.43(19) . . ?
N1 C1 H1C 109.3 . . ?
C2 C1 H1C 109.3 . . ?
N1 C1 H1D 109.3 . . ?
C2 C1 H1D 109.3 . . ?
H1C C1 H1D 108.0 . . ?
C1 C2 S1 111.85(17) . . ?
C1 C2 H2C 109.2 . . ?
S1 C2 H2C 109.2 . . ?
C1 C2 H2D 109.2 . . ?
S1 C2 H2D 109.2 . . ?
H2C C2 H2D 107.9 . . ?
C4 C3 S1 112.70(18) . . ?
C4 C3 H3C 109.1 . . ?
S1 C3 H3C 109.1 . . ?
C4 C3 H3D 109.1 . . ?
S1 C3 H3D 109.1 . . ?
H3C C3 H3D 107.8 . . ?
N1 C4 C3 111.56(19) . . ?
N1 C4 H4A 109.3 . . ?
C3 C4 H4A 109.3 . . ?
N1 C4 H4B 109.3 . . ?
C3 C4 H4B 109.3 . . ?
H4A C4 H4B 108.0 . . ?
C7 S2 C6 97.24(12) . . ?
C5 N2 C8 114.76(19) . . ?
C5 N2 H2A 108.6 . . ?
C8 N2 H2A 108.6 . . ?
C5 N2 H2B 108.6 . . ?
C8 N2 H2B 108.6 . . ?
H2A N2 H2B 107.6 . . ?
N2 C5 C6 110.94(19) . . ?
N2 C5 H5A 109.5 . . ?
C6 C5 H5A 109.5 . . ?
N2 C5 H5B 109.5 . . ?
C6 C5 H5B 109.5 . . ?
H5A C5 H5B 108.0 . . ?
C5 C6 S2 112.32(16) . . ?
C5 C6 H6A 109.1 . . ?
S2 C6 H6A 109.1 . . ?
C5 C6 H6B 109.1 . . ?
S2 C6 H6B 109.1 . . ?
H6A C6 H6B 107.9 . . ?
C8 C7 S2 111.88(17) . . ?
C8 C7 H7A 109.2 . . ?
S2 C7 H7A 109.2 . . ?
C8 C7 H7B 109.2 . . ?
S2 C7 H7B 109.2 . . ?
H7A C7 H7B 107.9 . . ?
N2 C8 C7 111.04(18) . . ?
N2 C8 H8A 109.4 . . ?
C7 C8 H8A 109.4 . . ?
N2 C8 H8B 109.4 . . ?
C7 C8 H8B 109.4 . . ?
H8A C8 H8B 108.0 . . ?
C11 S3 C10 96.91(12) . . ?
C12 N3 C9 114.5(2) . . ?
C12 N3 H3A 108.6 . . ?
C9 N3 H3A 108.6 . . ?
C12 N3 H3B 108.6 . . ?
C9 N3 H3B 108.6 . . ?
H3A N3 H3B 107.6 . . ?
N3 C9 C10 111.62(19) . . ?
N3 C9 H9A 109.3 . . ?
C10 C9 H9A 109.3 . . ?
N3 C9 H9B 109.3 . . ?
C10 C9 H9B 109.3 . . ?
H9A C9 H9B 108.0 . . ?
C9 C10 S3 112.51(17) . . ?
C9 C10 H10A 109.1 . . ?
S3 C10 H10A 109.1 . . ?
C9 C10 H10B 109.1 . . ?
S3 C10 H10B 109.1 . . ?
H10A C10 H10B 107.8 . . ?
C12 C11 S3 112.85(17) . . ?
C12 C11 H11A 109.0 . . ?
S3 C11 H11A 109.0 . . ?
C12 C11 H11B 109.0 . . ?
S3 C11 H11B 109.0 . . ?
H11A C11 H11B 107.8 . . ?
N3 C12 C11 111.26(19) . . ?
N3 C12 H12A 109.4 . . ?
C11 C12 H12A 109.4 . . ?
N3 C12 H12B 109.4 . . ?
C11 C12 H12B 109.4 . . ?
H12A C12 H12B 108.0 . . ?

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
C4 N1 C1 C2 60.8(3) . . . . ?
N1 C1 C2 S1 -62.3(2) . . . . ?
C3 S1 C2 C1 56.3(2) . . . . ?
C2 S1 C3 C4 -55.7(2) . . . . ?
C1 N1 C4 C3 -59.8(3) . . . . ?
S1 C3 C4 N1 60.7(3) . . . . ?
C8 N2 C5 C6 61.1(3) . . . . ?
N2 C5 C6 S2 -61.1(2) . . . . ?
C7 S2 C6 C5 55.8(2) . . . . ?
C6 S2 C7 C8 -56.1(2) . . . . ?
C5 N2 C8 C7 -61.8(3) . . . . ?
S2 C7 C8 N2 62.1(2) . . . . ?
C12 N3 C9 C10 -60.8(3) . . . . ?
N3 C9 C10 S3 61.1(3) . . . . ?
C11 S3 C10 C9 -54.9(2) . . . . ?
C10 S3 C11 C12 55.2(2) . . . . ?
C9 N3 C12 C11 60.7(3) . . . . ?
S3 C11 C12 N3 -61.4(3) . . . . ?

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
N1 H1B Cl6 0.91 2.48 3.195(2) 135.5 4_666 yes
N1 H1B S2 0.91 2.84 3.362(2) 118.0 . yes
N1 H1A S3 0.91 2.65 3.516(2) 160.2 . yes
C1 H1C S2 0.99 2.98 3.745(2) 135.2 1_655 yes
C1 H1D Cl1 0.99 2.72 3.421(2) 128.1 1_655 yes
C1 H1D Cl2 0.99 2.73 3.509(2) 135.4 . yes
C2 H2D Cl5 0.99 2.84 3.522(3) 127.1 4_665 yes
C3 H3D Cl5 0.99 2.72 3.689(2) 167.6 2_646 yes
C4 H4A Cl3 0.99 2.82 3.545(2) 130.2 2_646 yes
N2 H2A Cl1 0.91 2.76 3.413(2) 129.5 4_666 yes
N2 H2A Cl4 0.91 2.57 3.340(2) 142.6 4_666 yes
N2 H2B Cl2 0.91 2.93 3.646(2) 137.0 4_566 yes
N2 H2B Cl3 0.91 2.54 3.264(2) 136.3 4_566 yes
C5 H5A Cl6 0.99 2.96 3.670(3) 129.4 4_566 yes
C5 H5B Cl3 0.99 2.97 3.485(3) 113.2 4_566 yes
C6 H6A Cl3 0.99 2.95 3.669(2) 130.2 2_646 yes
C6 H6B Cl4 0.99 2.95 3.680(3) 130.9 4_666 yes
C7 H7A Cl6 0.99 2.73 3.643(3) 153.1 4_666 yes
C7 H7B Cl5 0.99 2.77 3.659(2) 150.4 . yes
C8 H8B Cl6 0.99 2.92 3.638(3) 129.7 4_566 yes
C8 H8A Cl1 0.99 2.91 3.469(3) 116.5 4_666 yes
N3 H3A Cl2 0.91 2.73 3.417(2) 133.5 4_565 yes
N3 H3A Cl3 0.91 2.61 3.327(2) 136.1 4_565 yes
N3 H3B Cl1 0.91 2.44 3.298(2) 157.2 4_665 yes
C9 H9A Cl6 0.99 2.90 3.615(2) 129.7 . yes
C10 H10A Cl5 0.99 2.75 3.704(3) 162.4 4_565 yes
C11 H11B Cl3 0.99 2.89 3.581(3) 127.8 4_565 yes
C12 H12A Cl5 0.99 2.79 3.536(3) 132.3 4_665 yes
C12 H12B Cl4 0.99 2.80 3.526(2) 130.9 4_665 yes

_refine_diff_density_max         0.674
_refine_diff_density_min         -0.620
_refine_diff_density_rms         0.118



####################################################################### 
# 
# 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 2365628'
loop_
_audit_author_name
_audit_author_address
'Abdusalam Ablez'
; Fujian Institute of Research on the Structure of Matter
China
;
_audit_update_record             
;
2024-06-25 deposited with the CCDC.	2024-11-25 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            'C12 H30 Bi Br7 Cu N3 S3'
_chemical_formula_weight         1144.46

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'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   14.9370(3)
_cell_length_b                   7.8349(2)
_cell_length_c                   24.1909(6)
_cell_angle_alpha                90
_cell_angle_beta                 102.411(2)
_cell_angle_gamma                90
_cell_volume                     2764.90(11)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    12811
_cell_measurement_theta_min      1.9660
_cell_measurement_theta_max      29.1120

_exptl_crystal_description       BLOCK
_exptl_crystal_colour            YELLOWISH
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.749
_exptl_crystal_F_000             2112
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    17.475
_shelx_estimated_absorpt_T_min   0.179
_shelx_estimated_absorpt_T_max   0.274
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.40686
_exptl_absorpt_correction_T_max  1.00000
_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 Synergy R, HyPix'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            31581
_diffrn_reflns_av_unetI/netI     0.0472
_diffrn_reflns_av_R_equivalents  0.0534
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_theta_min         1.724
_diffrn_reflns_theta_max         29.170
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.880
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.880
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.880
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             6576
_reflns_number_gt                5335
_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)+(0.0204P)²] 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         6576
_refine_ls_number_parameters     244
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0428
_refine_ls_R_factor_gt           0.0284
_refine_ls_wR_factor_ref         0.0579
_refine_ls_wR_factor_gt          0.0543
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_restrained_S_all      1.025
_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 0.19752(2) 0.47708(2) 0.14006(2) 0.01036(5) Uani 1 1 d . . . . .
Br1 Br 0.17086(3) 0.20389(6) 0.06540(2) 0.01764(10) Uani 1 1 d . . . . .
Br2 Br 0.39153(3) 0.44497(5) 0.13419(2) 0.01307(10) Uani 1 1 d . . . . .
Br3 Br 0.22887(3) 0.77037(5) 0.21749(2) 0.01327(10) Uani 1 1 d . . . . .
Br4 Br 0.01197(3) 0.45646(5) 0.14771(2) 0.01435(10) Uani 1 1 d . . . . .
Br5 Br 0.16140(3) 0.70733(6) 0.04773(2) 0.01660(10) Uani 1 1 d . . . . .
Br6 Br 0.23188(3) 0.25417(5) 0.23537(2) 0.01400(10) Uani 1 1 d . . . . .
Cu1 Cu 0.31279(4) 0.55110(7) 0.37902(2) 0.01394(12) Uani 1 1 d . . . . .
Br7 Br 0.35980(3) 0.40697(5) 0.47278(2) 0.01473(10) Uani 1 1 d . . . . .
S1 S 0.42683(7) 0.41520(13) 0.33900(5) 0.0127(2) Uani 1 1 d . . . . .
S2 S 0.35295(8) 0.83343(14) 0.37461(4) 0.0152(2) Uani 1 1 d . . . . .
S3 S 0.16809(7) 0.43991(14) 0.35883(5) 0.0127(2) Uani 1 1 d . . . . .
N1 N 0.6249(2) 0.5362(4) 0.32620(15) 0.0131(8) Uani 1 1 d . . . . .
H1A H 0.679522 0.514044 0.316719 0.016 Uiso 1 1 calc R U . . .
H1B H 0.626106 0.646597 0.337981 0.016 Uiso 1 1 calc R U . . .
N2 N 0.2825(3) 1.0163(4) 0.47540(16) 0.0159(8) Uani 1 1 d . . . . .
H2A H 0.250875 1.012741 0.503605 0.019 Uiso 1 1 calc R U . . .
H2B H 0.306827 1.122765 0.475265 0.019 Uiso 1 1 calc R U . . .
N3 N -0.0430(3) 0.5053(4) 0.35228(16) 0.0155(8) Uani 1 1 d . . . . .
H3A H -0.100706 0.462551 0.348160 0.019 Uiso 1 1 calc R U . . .
H3B H -0.046461 0.620394 0.356527 0.019 Uiso 1 1 calc R U . . .
C1 C 0.4568(3) 0.5565(5) 0.28662(18) 0.0159(10) Uani 1 1 d . . . . .
H1C H 0.409655 0.547184 0.251081 0.019 Uiso 1 1 calc R U . . .
H1D H 0.456657 0.675674 0.300200 0.019 Uiso 1 1 calc R U . . .
C2 C 0.5499(3) 0.5168(5) 0.27436(18) 0.0149(10) Uani 1 1 d . . . . .
H2C H 0.549958 0.398363 0.260063 0.018 Uiso 1 1 calc R U . . .
H2D H 0.561648 0.594580 0.244465 0.018 Uiso 1 1 calc R U . . .
C3 C 0.6160(3) 0.4232(5) 0.37429(18) 0.0153(10) Uani 1 1 d . . . . .
H3C H 0.668887 0.441671 0.406253 0.018 Uiso 1 1 calc R U . . .
H3D H 0.616738 0.302398 0.362415 0.018 Uiso 1 1 calc R U . . .
C4 C 0.5279(3) 0.4594(6) 0.39356(18) 0.0143(10) Uani 1 1 d . . . . .
H4A H 0.527113 0.580702 0.404861 0.017 Uiso 1 1 calc R U . . .
H4B H 0.526130 0.388646 0.427228 0.017 Uiso 1 1 calc R U . . .
C5 C 0.4171(3) 0.8937(6) 0.44412(18) 0.0175(10) Uani 1 1 d . . . . .
H5A H 0.469473 0.814702 0.455680 0.021 Uiso 1 1 calc R U . . .
H5B H 0.441978 1.010152 0.442281 0.021 Uiso 1 1 calc R U . . .
C6 C 0.3589(3) 0.8899(6) 0.48819(18) 0.0158(10) Uani 1 1 d . . . . .
H6A H 0.333057 0.774055 0.489663 0.019 Uiso 1 1 calc R U . . .
H6B H 0.397873 0.915347 0.525824 0.019 Uiso 1 1 calc R U . . .
C7 C 0.2172(3) 0.9874(5) 0.42027(19) 0.0171(10) Uani 1 1 d . . . . .
H7A H 0.169102 1.076479 0.415021 0.021 Uiso 1 1 calc R U . . .
H7B H 0.186958 0.875434 0.421378 0.021 Uiso 1 1 calc R U . . .
C8 C 0.2625(3) 0.9909(5) 0.37074(19) 0.0175(10) Uani 1 1 d . . . . .
H8A H 0.288652 1.105900 0.368030 0.021 Uiso 1 1 calc R U . . .
H8B H 0.215412 0.971147 0.335718 0.021 Uiso 1 1 calc R U . . .
C9 C 0.1132(3) 0.5010(5) 0.41555(19) 0.0160(10) Uani 1 1 d . . . . .
H9A H 0.148974 0.456030 0.451881 0.019 Uiso 1 1 calc R U . . .
H9B H 0.111964 0.627057 0.418296 0.019 Uiso 1 1 calc R U . . .
C10 C 0.0158(3) 0.4321(5) 0.40518(18) 0.0140(9) Uani 1 1 d . . . . .
H10A H 0.017263 0.306196 0.401866 0.017 Uiso 1 1 calc R U . . .
H10B H -0.011355 0.460427 0.437933 0.017 Uiso 1 1 calc R U . . .
C11 C -0.0096(3) 0.4695(6) 0.29929(19) 0.0173(10) Uani 1 1 d . . . . .
H11A H -0.052359 0.521051 0.266592 0.021 Uiso 1 1 calc R U . . .
H11B H -0.008875 0.344669 0.293112 0.021 Uiso 1 1 calc R U . . .
C12 C 0.0859(3) 0.5405(5) 0.30251(18) 0.0131(9) Uani 1 1 d . . . . .
H12A H 0.085616 0.665152 0.309217 0.016 Uiso 1 1 calc R U . . .
H12B H 0.104105 0.521060 0.266011 0.016 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 Br1 2.7736(4) . ?
Bi1 Br4 2.8217(5) . ?
Bi1 Br5 2.8313(4) . ?
Bi1 Br6 2.8496(4) . ?
Bi1 Br3 2.9378(4) . ?
Bi1 Br2 2.9426(5) . ?
Cu1 S3 2.2837(12) . ?
Cu1 S2 2.3004(12) . ?
Cu1 S1 2.3835(13) . ?
Cu1 Br7 2.4957(7) . ?
S1 C1 1.810(4) . ?
S1 C4 1.812(4) . ?
S2 C5 1.810(4) . ?
S2 C8 1.817(5) . ?
S3 C12 1.807(4) . ?
S3 C9 1.807(5) . ?
N1 C3 1.490(5) . ?
N1 C2 1.499(5) . ?
N2 C7 1.491(5) . ?
N2 C6 1.492(5) . ?
N3 C11 1.499(6) . ?
N3 C10 1.502(5) . ?
C1 C2 1.515(6) . ?
C3 C4 1.514(6) . ?
C5 C6 1.514(6) . ?
C7 C8 1.497(7) . ?
C9 C10 1.522(6) . ?
C11 C12 1.517(6) . ?

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
Br1 Bi1 Br4 89.594(14) . . ?
Br1 Bi1 Br5 90.092(14) . . ?
Br4 Bi1 Br5 93.719(13) . . ?
Br1 Bi1 Br6 91.699(13) . . ?
Br4 Bi1 Br6 85.440(13) . . ?
Br5 Bi1 Br6 178.016(14) . . ?
Br1 Bi1 Br3 178.550(15) . . ?
Br4 Bi1 Br3 91.559(13) . . ?
Br5 Bi1 Br3 88.958(13) . . ?
Br6 Bi1 Br3 89.268(13) . . ?
Br1 Bi1 Br2 84.703(13) . . ?
Br4 Bi1 Br2 171.758(13) . . ?
Br5 Bi1 Br2 92.240(13) . . ?
Br6 Bi1 Br2 88.779(13) . . ?
Br3 Bi1 Br2 94.240(13) . . ?
S3 Cu1 S2 126.95(5) . . ?
S3 Cu1 S1 117.96(4) . . ?
S2 Cu1 S1 101.22(4) . . ?
S3 Cu1 Br7 95.18(3) . . ?
S2 Cu1 Br7 116.87(4) . . ?
S1 Cu1 Br7 94.64(3) . . ?
C1 S1 C4 95.8(2) . . ?
C1 S1 Cu1 108.48(15) . . ?
C4 S1 Cu1 100.08(15) . . ?
C5 S2 C8 96.3(2) . . ?
C5 S2 Cu1 107.40(16) . . ?
C8 S2 Cu1 117.18(16) . . ?
C12 S3 C9 96.4(2) . . ?
C12 S3 Cu1 116.95(15) . . ?
C9 S3 Cu1 107.41(15) . . ?
C3 N1 C2 114.6(3) . . ?
C7 N2 C6 114.1(3) . . ?
C11 N3 C10 114.6(3) . . ?
C2 C1 S1 112.8(3) . . ?
N1 C2 C1 111.6(4) . . ?
N1 C3 C4 111.0(3) . . ?
C3 C4 S1 112.5(3) . . ?
C6 C5 S2 112.3(3) . . ?
N2 C6 C5 111.7(4) . . ?
N2 C7 C8 113.1(4) . . ?
C7 C8 S2 113.9(3) . . ?
C10 C9 S3 110.7(3) . . ?
N3 C10 C9 111.6(4) . . ?
N3 C11 C12 111.7(3) . . ?
C11 C12 S3 111.0(3) . . ?

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
C4 S1 C1 C2 56.0(3) . . . . ?
Cu1 S1 C1 C2 158.7(3) . . . . ?
C3 N1 C2 C1 59.9(5) . . . . ?
S1 C1 C2 N1 -61.2(4) . . . . ?
C2 N1 C3 C4 -60.7(5) . . . . ?
N1 C3 C4 S1 62.9(4) . . . . ?
C1 S1 C4 C3 -56.9(3) . . . . ?
Cu1 S1 C4 C3 -166.9(3) . . . . ?
C8 S2 C5 C6 55.1(4) . . . . ?
Cu1 S2 C5 C6 -65.9(3) . . . . ?
C7 N2 C6 C5 60.8(5) . . . . ?
S2 C5 C6 N2 -63.1(4) . . . . ?
C6 N2 C7 C8 -58.5(5) . . . . ?
N2 C7 C8 S2 58.6(4) . . . . ?
C5 S2 C8 C7 -53.3(4) . . . . ?
Cu1 S2 C8 C7 60.0(3) . . . . ?
C12 S3 C9 C10 59.0(3) . . . . ?
Cu1 S3 C9 C10 179.8(3) . . . . ?
C11 N3 C10 C9 59.6(5) . . . . ?
S3 C9 C10 N3 -62.7(4) . . . . ?
C10 N3 C11 C12 -59.5(5) . . . . ?
N3 C11 C12 S3 62.7(4) . . . . ?
C9 S3 C12 C11 -59.0(3) . . . . ?
Cu1 S3 C12 C11 -172.2(2) . . . . ?

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
N1 H1A Br3 0.91 2.59 3.349(4) 141.8 2_645 yes
N1 H1A Br6 0.91 2.76 3.329(4) 122.0 2_655 yes
N1 H1B Br2 0.91 2.46 3.367(3) 172.9 2_655 yes
N2 H2B Br7 0.91 2.37 3.277(4) 176.1 1_565 yes
N2 H2A Br1 0.91 3.06 3.727(4) 131.6 4_576 yes
N2 H2A Br5 0.91 2.55 3.281(4) 137.5 4_576 yes
N3 H3A Br3 0.91 2.67 3.454(4) 144.4 2_545 yes
N3 H3B Br4 0.91 2.69 3.565(4) 161.7 2 yes
C1 H1C Br2 0.99 2.90 3.710(4) 140.2 . yes
C1 H1D S2 0.99 2.89 3.614(5) 130.5 . yes
C3 H3D Br2 0.99 2.81 3.753(4) 160.5 2_645 yes
C3 H3C Br1 0.99 3.12 3.886(4) 135.6 2_655 yes
C3 H3C Br5 0.99 3.13 3.844(4) 129.8 2_645 yes
C4 H4B Br7 0.99 2.93 3.495(5) 117.2 . yes
C6 H6A Br7 0.99 2.94 3.803(4) 145.6 . yes
C6 H6B Br2 0.99 2.86 3.694(4) 142.2 4_576 yes
C7 H7A Br4 0.99 2.96 3.473(4) 113.6 2 yes
C9 H9A Br1 0.99 2.97 3.888(4) 154.4 4_566 yes
C9 H9A Br7 0.99 3.10 3.719(4) 121.5 . yes
C10 H10A Br4 0.99 2.99 3.933(4) 160.6 2_545 yes
C10 H10B Br1 0.99 3.04 3.697(4) 125.0 2 yes
C10 H10B Br5 0.99 3.07 3.564(4) 112.4 2_545 yes
C12 H12A Br4 0.99 3.01 3.868(4) 145.4 2 yes
C12 H12B Br3 0.99 3.10 3.731(5) 122.9 . yes
C12 H12B Br4 0.99 2.94 3.728(4) 137.2 . yes
C12 H12B Br6 0.99 3.03 3.735(4) 129.3 . yes

_refine_diff_density_max         1.052
_refine_diff_density_min         -1.205
_refine_diff_density_rms         0.204



####################################################################### 
# 
# 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_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2391054'
loop_
_audit_author_name
_audit_author_address
'Abdusalam Ablez'
;Fujian Institute of Research on the Structure of Matter
China
;
_audit_update_record             
;
2024-10-15 deposited with the CCDC.	2024-11-25 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            'C12 H30 Br7 Cu N3 S3 Sb'
_chemical_formula_weight         1057.23

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'
Sb Sb -0.0562 5.8946 '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'
Cu Cu -1.9646 0.5888 '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'
S S 0.3331 0.5567 '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                   14.99470(10)
_cell_length_b                   7.88280(10)
_cell_length_c                   24.1569(2)
_cell_angle_alpha                90
_cell_angle_beta                 102.2670(10)
_cell_angle_gamma                90
_cell_volume                     2790.16(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    17326
_cell_measurement_theta_min      3.0010
_cell_measurement_theta_max      74.5670

_exptl_crystal_description       BLOCK
_exptl_crystal_colour            COLORLESS
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.517
_exptl_crystal_F_000             1984
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    22.522
_shelx_estimated_absorpt_T_min   0.212
_shelx_estimated_absorpt_T_max   0.212
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  0.16601
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  
'XtaLAB Synergy, Single source at home/near, HyPix'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            27142
_diffrn_reflns_av_unetI/netI     0.0364
_diffrn_reflns_av_R_equivalents  0.0453
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         3.016
_diffrn_reflns_theta_max         74.907
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.975
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.975
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             5590
_reflns_number_gt                5216
_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)+(0.0488P)²+4.7401P] 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     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_extinction_coef       0.000232(18)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         5590
_refine_ls_number_parameters     245
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0348
_refine_ls_R_factor_gt           0.0325
_refine_ls_wR_factor_ref         0.0860
_refine_ls_wR_factor_gt          0.0841
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_restrained_S_all      1.023
_refine_ls_shift/su_max          0.000
_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
Sb1 Sb 0.19619(2) 0.47127(3) 0.13962(2) 0.02360(9) Uani 1 1 d . . . . .
Br1 Br 0.16916(4) 0.20955(7) 0.06633(2) 0.04447(14) Uani 1 1 d . . . . .
Br2 Br 0.38818(3) 0.43876(6) 0.13293(2) 0.03286(12) Uani 1 1 d . . . . .
Br3 Br 0.22852(3) 0.76131(6) 0.21778(2) 0.03317(12) Uani 1 1 d . . . . .
Br4 Br 0.01596(3) 0.45799(7) 0.14601(2) 0.03713(13) Uani 1 1 d . . . . .
Br5 Br 0.16123(4) 0.70152(8) 0.05008(2) 0.04307(14) Uani 1 1 d . . . . .
Br6 Br 0.22759(3) 0.25112(7) 0.23218(2) 0.03595(13) Uani 1 1 d . . . . .
Cu1 Cu 0.31284(4) 0.55094(10) 0.37885(3) 0.03456(17) Uani 1 1 d . . . . .
Br7 Br 0.35840(3) 0.40546(7) 0.47249(2) 0.03625(13) Uani 1 1 d . . . . .
S1 S 0.42688(6) 0.41594(15) 0.33809(4) 0.0292(2) Uani 1 1 d . . . . .
S2 S 0.35210(8) 0.83359(16) 0.37397(4) 0.0350(2) Uani 1 1 d . . . . .
S3 S 0.16748(6) 0.44288(15) 0.35915(4) 0.0285(2) Uani 1 1 d . . . . .
N1 N 0.6252(2) 0.5307(5) 0.32612(16) 0.0312(8) Uani 1 1 d . . . . .
H1A H 0.678217 0.508353 0.316682 0.037 Uiso 1 1 calc R U . . .
H1B H 0.627154 0.637575 0.338186 0.037 Uiso 1 1 calc R U . . .
N2 N 0.2824(3) 1.0145(5) 0.47474(16) 0.0349(8) Uani 1 1 d . . . . .
H2A H 0.252307 1.011937 0.502777 0.042 Uiso 1 1 calc R U . . .
H2B H 0.305536 1.118180 0.473847 0.042 Uiso 1 1 calc R U . . .
N3 N -0.0429(3) 0.4956(6) 0.35278(18) 0.0426(10) Uani 1 1 d . . . . .
H3A H -0.097808 0.448427 0.348950 0.051 Uiso 1 1 calc R U . . .
H3B H -0.049618 0.607030 0.356338 0.051 Uiso 1 1 calc R U . . .
C1 C 0.4577(3) 0.5569(7) 0.28656(17) 0.0352(10) Uani 1 1 d . . . . .
H1C H 0.411728 0.550189 0.251681 0.042 Uiso 1 1 calc R U . . .
H1D H 0.458563 0.672507 0.300438 0.042 Uiso 1 1 calc R U . . .
C2 C 0.5503(3) 0.5149(7) 0.27415(19) 0.0382(11) Uani 1 1 d . . . . .
H2C H 0.549336 0.399907 0.259707 0.046 Uiso 1 1 calc R U . . .
H2D H 0.562626 0.590940 0.245110 0.046 Uiso 1 1 calc R U . . .
C3 C 0.6153(3) 0.4171(7) 0.3736(2) 0.0350(10) Uani 1 1 d . . . . .
H3C H 0.666962 0.432318 0.404961 0.042 Uiso 1 1 calc R U . . .
H3D H 0.614759 0.299841 0.361287 0.042 Uiso 1 1 calc R U . . .
C4 C 0.5278(3) 0.4553(7) 0.39301(17) 0.0364(11) Uani 1 1 d . . . . .
H4A H 0.528229 0.573197 0.404569 0.044 Uiso 1 1 calc R U . . .
H4B H 0.525244 0.385660 0.425733 0.044 Uiso 1 1 calc R U . . .
C5 C 0.4159(3) 0.8945(8) 0.4432(2) 0.0420(12) Uani 1 1 d . . . . .
H5A H 0.467402 0.818445 0.454365 0.050 Uiso 1 1 calc R U . . .
H5B H 0.439592 1.008270 0.441183 0.050 Uiso 1 1 calc R U . . .
C6 C 0.3590(3) 0.8901(7) 0.48746(17) 0.0376(10) Uani 1 1 d . . . . .
H6A H 0.334497 0.776853 0.489254 0.045 Uiso 1 1 calc R U . . .
H6B H 0.397324 0.915875 0.524173 0.045 Uiso 1 1 calc R U . . .
C7 C 0.2169(3) 0.9832(7) 0.4206(2) 0.0414(11) Uani 1 1 d . . . . .
H7A H 0.169056 1.068206 0.415726 0.050 Uiso 1 1 calc R U . . .
H7B H 0.188699 0.873084 0.422201 0.050 Uiso 1 1 calc R U . . .
C8 C 0.2613(4) 0.9881(7) 0.3700(2) 0.0437(12) Uani 1 1 d . . . . .
H8A H 0.286050 1.100697 0.367011 0.052 Uiso 1 1 calc R U . . .
H8B H 0.215213 0.967550 0.335904 0.052 Uiso 1 1 calc R U . . .
C9 C 0.1113(3) 0.5033(7) 0.41578(17) 0.0332(9) Uani 1 1 d . . . . .
H9A H 0.147028 0.463535 0.451716 0.040 Uiso 1 1 calc R U . . .
H9B H 0.107603 0.625978 0.417477 0.040 Uiso 1 1 calc R U . . .
C10 C 0.0175(3) 0.4294(7) 0.4063(2) 0.0407(11) Uani 1 1 d . . . . .
H10A H -0.009509 0.456826 0.438259 0.049 Uiso 1 1 calc R U . . .
H10B H 0.021465 0.306897 0.403995 0.049 Uiso 1 1 calc R U . . .
C11 C -0.0084(3) 0.4629(8) 0.3000(2) 0.0438(13) Uani 1 1 d . . . . .
H11A H -0.050918 0.510197 0.267760 0.053 Uiso 1 1 calc R U . . .
H11B H -0.005250 0.341425 0.294174 0.053 Uiso 1 1 calc R U . . .
C12 C 0.0845(3) 0.5391(7) 0.30293(17) 0.0334(10) Uani 1 1 d . . . . .
H12A H 0.082056 0.660256 0.309545 0.040 Uiso 1 1 calc R U . . .
H12B H 0.102631 0.522123 0.267108 0.040 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
Sb1 Br1 2.6927(5) . ?
Sb1 Br4 2.7415(5) . ?
Sb1 Br5 2.7869(5) . ?
Sb1 Br6 2.7903(5) . ?
Sb1 Br2 2.9287(5) . ?
Sb1 Br3 2.9390(5) . ?
Cu1 S3 2.2940(11) . ?
Cu1 S2 2.3140(15) . ?
Cu1 S1 2.3961(12) . ?
Cu1 Br7 2.4983(8) . ?
S1 C1 1.801(5) . ?
S1 C4 1.815(4) . ?
S2 C5 1.806(5) . ?
S2 C8 1.814(6) . ?
S3 C12 1.803(4) . ?
S3 C9 1.815(4) . ?
N1 C3 1.487(6) . ?
N1 C2 1.501(6) . ?
N2 C7 1.480(6) . ?
N2 C6 1.493(6) . ?
N3 C11 1.498(6) . ?
N3 C10 1.505(7) . ?
C1 C2 1.519(6) . ?
C3 C4 1.514(6) . ?
C5 C6 1.502(7) . ?
C7 C8 1.512(8) . ?
C9 C10 1.495(6) . ?
C11 C12 1.504(7) . ?

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
Br1 Sb1 Br4 89.729(18) . . ?
Br1 Sb1 Br5 90.654(19) . . ?
Br4 Sb1 Br5 92.488(16) . . ?
Br1 Sb1 Br6 91.524(18) . . ?
Br4 Sb1 Br6 86.081(16) . . ?
Br5 Sb1 Br6 177.388(17) . . ?
Br1 Sb1 Br2 84.782(16) . . ?
Br4 Sb1 Br2 172.791(19) . . ?
Br5 Sb1 Br2 92.244(15) . . ?
Br6 Sb1 Br2 89.391(15) . . ?
Br1 Sb1 Br3 178.521(17) . . ?
Br4 Sb1 Br3 91.349(15) . . ?
Br5 Sb1 Br3 88.288(17) . . ?
Br6 Sb1 Br3 89.561(15) . . ?
Br2 Sb1 Br3 94.225(14) . . ?
S3 Cu1 S2 126.00(5) . . ?
S3 Cu1 S1 118.65(5) . . ?
S2 Cu1 S1 101.26(4) . . ?
S3 Cu1 Br7 94.73(4) . . ?
S2 Cu1 Br7 117.68(4) . . ?
S1 Cu1 Br7 94.96(4) . . ?
C1 S1 C4 95.9(2) . . ?
C1 S1 Cu1 108.68(16) . . ?
C4 S1 Cu1 100.42(16) . . ?
C5 S2 C8 96.6(2) . . ?
C5 S2 Cu1 107.4(2) . . ?
C8 S2 Cu1 117.0(2) . . ?
C12 S3 C9 95.8(2) . . ?
C12 S3 Cu1 118.25(16) . . ?
C9 S3 Cu1 108.57(15) . . ?
C3 N1 C2 114.5(4) . . ?
C7 N2 C6 114.2(4) . . ?
C11 N3 C10 114.7(4) . . ?
C2 C1 S1 112.4(3) . . ?
N1 C2 C1 111.7(3) . . ?
N1 C3 C4 110.8(4) . . ?
C3 C4 S1 112.4(3) . . ?
C6 C5 S2 112.6(3) . . ?
N2 C6 C5 111.5(4) . . ?
N2 C7 C8 112.7(4) . . ?
C7 C8 S2 113.2(3) . . ?
C10 C9 S3 110.7(3) . . ?
C9 C10 N3 111.8(4) . . ?
N3 C11 C12 112.0(4) . . ?
C11 C12 S3 110.6(3) . . ?

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
C4 S1 C1 C2 56.0(4) . . . . ?
Cu1 S1 C1 C2 159.2(3) . . . . ?
C3 N1 C2 C1 60.2(6) . . . . ?
S1 C1 C2 N1 -61.4(5) . . . . ?
C2 N1 C3 C4 -60.9(5) . . . . ?
N1 C3 C4 S1 63.1(5) . . . . ?
C1 S1 C4 C3 -57.3(4) . . . . ?
Cu1 S1 C4 C3 -167.5(3) . . . . ?
C8 S2 C5 C6 55.2(5) . . . . ?
Cu1 S2 C5 C6 -65.7(4) . . . . ?
C7 N2 C6 C5 61.5(6) . . . . ?
S2 C5 C6 N2 -63.0(5) . . . . ?
C6 N2 C7 C8 -59.4(6) . . . . ?
N2 C7 C8 S2 59.0(6) . . . . ?
C5 S2 C8 C7 -53.0(4) . . . . ?
Cu1 S2 C8 C7 60.3(4) . . . . ?
C12 S3 C9 C10 60.1(4) . . . . ?
Cu1 S3 C9 C10 -177.5(3) . . . . ?
S3 C9 C10 N3 -62.8(5) . . . . ?
C11 N3 C10 C9 58.4(6) . . . . ?
C10 N3 C11 C12 -58.5(6) . . . . ?
N3 C11 C12 S3 63.1(5) . . . . ?
C9 S3 C12 C11 -59.9(4) . . . . ?
Cu1 S3 C12 C11 -174.6(3) . . . . ?

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
N1 H1B Br2 0.89 2.50 3.384(4) 172.9 2_655 yes
N1 H1A Br3 0.89 2.63 3.381(4) 142.2 2_645 yes
N1 H1A Br6 0.89 2.79 3.346(4) 122.2 2_655 yes
N2 H2A Br1 0.89 3.09 3.756(4) 133.2 4_576 yes
N2 H2A Br5 0.89 2.58 3.304(4) 138.8 4_576 yes
N2 H2B Br7 0.89 2.40 3.290(4) 176.1 1_565 yes
N3 H3A Br3 0.89 2.70 3.471(4) 146.0 2_545 yes
N3 H3B Br1 0.89 2.96 3.438(4) 115.2 2 yes
N3 H3B Br4 0.89 2.81 3.666(5) 160.6 2 yes
C1 H1C Br2 0.97 2.95 3.753(4) 141.0 . yes
C1 H1D S2 0.97 2.92 3.625(5) 130.5 . yes
C3 H3D Br2 0.97 2.85 3.774(5) 159.3 2_645 yes
C4 H4B Br7 0.97 2.96 3.517(4) 117.7 . yes
C6 H6B Br2 0.97 2.90 3.702(4) 141.2 4_576 yes
C6 H6A Br7 0.97 2.99 3.837(6) 146.9 . yes
C7 H7A Br4 0.97 2.99 3.526(5) 116.4 2 yes
C9 H9A Br1 0.97 3.04 3.931(4) 153.2 4_566 yes
C9 H9A Br7 0.97 3.14 3.747(5) 122.5 . yes
C10 H10A Br1 0.97 3.10 3.733(5) 124.4 2 yes
C10 H10A Br5 0.97 3.09 3.567(5) 111.5 2_545 yes
C10 H10B Br4 0.97 3.01 3.923(6) 157.6 2_545 yes
C12 H12A Br4 0.97 3.08 3.935(5) 147.6 2 yes
C12 H12B Br3 0.97 3.08 3.722(5) 124.8 . yes
C12 H12B Br4 0.97 2.98 3.766(4) 138.8 . yes
C12 H12B Br6 0.97 3.08 3.773(5) 130.0 . yes

_refine_diff_density_max         1.217
_refine_diff_density_min         -1.445
_refine_diff_density_rms         0.155



####################################################################### 
# 
# 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_CCDC2
_database_code_depnum_ccdc_archive 'CCDC 2365630'
loop_
_audit_author_name
_audit_author_address
'Abdusalam Ablez'
; Fujian Institute of Research on the Structure of Matter
China
;
_audit_update_record             
;
2024-06-25 deposited with the CCDC.	2024-11-25 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            'C4 H10 Br N S'
_chemical_formula_weight         184.10

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'
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'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   5.71440(10)
_cell_length_b                   6.44290(10)
_cell_length_c                   9.9434(2)
_cell_angle_alpha                85.824(2)
_cell_angle_beta                 82.560(2)
_cell_angle_gamma                79.701(2)
_cell_volume                     356.695(11)
_cell_formula_units_Z            2
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    5469
_cell_measurement_theta_min      4.4720
_cell_measurement_theta_max      78.7350

_exptl_crystal_description       block
_exptl_crystal_colour            yellowish
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.714
_exptl_crystal_F_000             184
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    9.705
_shelx_estimated_absorpt_T_min   0.159
_shelx_estimated_absorpt_T_max   0.247
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.31579
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  
'XtaLAB Synergy, Single source at home/near, HyPix'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            7009
_diffrn_reflns_av_unetI/netI     0.0203
_diffrn_reflns_av_R_equivalents  0.0364
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         4.490
_diffrn_reflns_theta_max         78.907
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.950
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.950
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.950
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             1464
_reflns_number_gt                1416
_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)+(0.0502P)²+0.6196P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_extinction_coef       0.0047(11)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         1464
_refine_ls_number_parameters     71
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0388
_refine_ls_R_factor_gt           0.0378
_refine_ls_wR_factor_ref         0.0979
_refine_ls_wR_factor_gt          0.0969
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_restrained_S_all      1.062
_refine_ls_shift/su_max          0.000
_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
Br1 Br 0.24624(6) 0.43041(6) 0.15928(4) 0.0476(2) Uani 1 1 d . . . . .
S1 S 0.8181(3) 1.03000(17) 0.36580(11) 0.0668(4) Uani 1 1 d . . . . .
N1 N 0.6839(5) 0.6715(5) 0.2062(3) 0.0381(6) Uani 1 1 d . . . . .
H1A H 0.832(9) 0.600(7) 0.179(4) 0.046 Uiso 1 1 d . U . . .
H1B H 0.567(8) 0.606(7) 0.175(4) 0.046 Uiso 1 1 d . U . . .
C1 C 0.6395(8) 0.6606(7) 0.3573(4) 0.0481(9) Uani 1 1 d . . . . .
H1C H 0.647491 0.514238 0.389966 0.058 Uiso 1 1 calc R U . . .
H1D H 0.479760 0.735310 0.385845 0.058 Uiso 1 1 calc R U . . .
C2 C 0.8206(8) 0.7564(6) 0.4191(4) 0.0482(9) Uani 1 1 d . . . . .
H2A H 0.979231 0.676976 0.393775 0.058 Uiso 1 1 calc R U . . .
H2B H 0.787396 0.744545 0.517237 0.058 Uiso 1 1 calc R U . . .
C3 C 0.8469(10) 1.0034(6) 0.1846(4) 0.0545(10) Uani 1 1 d . . . . .
H3A H 0.832299 1.142697 0.139101 0.065 Uiso 1 1 calc R U . . .
H3B H 1.004899 0.926225 0.154985 0.065 Uiso 1 1 calc R U . . .
C4 C 0.6603(8) 0.8900(6) 0.1440(4) 0.0464(9) Uani 1 1 d . . . . .
H4A H 0.502033 0.967240 0.172792 0.056 Uiso 1 1 calc R U . . .
H4B H 0.678039 0.884836 0.045857 0.056 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
S1 C2 1.801(4) . ?
S1 C3 1.806(4) . ?
N1 C4 1.486(5) . ?
N1 C1 1.490(5) . ?
N1 H1A 0.91(5) . ?
N1 H1B 0.95(5) . ?
C1 C2 1.509(6) . ?
C1 H1C 0.9700 . ?
C1 H1D 0.9700 . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C3 C4 1.506(6) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?

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
C2 S1 C3 98.31(18) . . ?
C4 N1 C1 114.1(3) . . ?
C4 N1 H1A 109(3) . . ?
C1 N1 H1A 110(3) . . ?
C4 N1 H1B 108(3) . . ?
C1 N1 H1B 107(3) . . ?
H1A N1 H1B 109(4) . . ?
N1 C1 C2 111.4(3) . . ?
N1 C1 H1C 109.3 . . ?
C2 C1 H1C 109.3 . . ?
N1 C1 H1D 109.3 . . ?
C2 C1 H1D 109.3 . . ?
H1C C1 H1D 108.0 . . ?
C1 C2 S1 112.8(3) . . ?
C1 C2 H2A 109.0 . . ?
S1 C2 H2A 109.0 . . ?
C1 C2 H2B 109.0 . . ?
S1 C2 H2B 109.0 . . ?
H2A C2 H2B 107.8 . . ?
C4 C3 S1 112.2(3) . . ?
C4 C3 H3A 109.2 . . ?
S1 C3 H3A 109.2 . . ?
C4 C3 H3B 109.2 . . ?
S1 C3 H3B 109.2 . . ?
H3A C3 H3B 107.9 . . ?
N1 C4 C3 111.0(3) . . ?
N1 C4 H4A 109.4 . . ?
C3 C4 H4A 109.4 . . ?
N1 C4 H4B 109.4 . . ?
C3 C4 H4B 109.4 . . ?
H4A C4 H4B 108.0 . . ?

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
C4 N1 C1 C2 -62.8(4) . . . . ?
N1 C1 C2 S1 59.6(4) . . . . ?
C3 S1 C2 C1 -52.1(4) . . . . ?
C2 S1 C3 C4 53.1(4) . . . . ?
C1 N1 C4 C3 63.9(5) . . . . ?
S1 C3 C4 N1 -61.6(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
N1 H1A Br1 0.91(5) 2.41(5) 3.300(3) 166(4) 1_655 yes
N1 H1B Br1 0.95(5) 2.35(5) 3.268(3) 165(4) . yes
C2 H2A Br1 0.97 3.01 3.786(4) 138.3 1_655 yes
C4 H4A Br1 0.97 3.08 3.845(4) 136.7 1_565 yes
C4 H4B Br1 0.97 2.92 3.706(4) 138.7 2_665 yes

_refine_diff_density_max         0.964
_refine_diff_density_min         -1.017
_refine_diff_density_rms         0.092



####################################################################### 
# 
# 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_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2365633'
loop_
_audit_author_name
_audit_author_address
'Abdusalam Ablez'
; Fujian Institute of Research on the Structure of Matter
China
;
_audit_update_record             
;
2024-06-25 deposited with the CCDC.	2024-11-25 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            'C12 H30 Br6 N3 S3 Sb'
_chemical_formula_weight         913.78

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'
Sb Sb -0.5866 1.5461 '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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+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                   23.7563(6)
_cell_length_b                   8.2107(2)
_cell_length_c                   27.3933(7)
_cell_angle_alpha                90
_cell_angle_beta                 103.077(2)
_cell_angle_gamma                90
_cell_volume                     5204.7(2)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    13589
_cell_measurement_theta_min      1.8610
_cell_measurement_theta_max      29.9640

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.332
_exptl_crystal_F_000             3456
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    10.519
_shelx_estimated_absorpt_T_min   0.301
_shelx_estimated_absorpt_T_max   0.419
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.75626
_exptl_absorpt_correction_T_max  1.00000
_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 Synergy R, HyPix'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            31135
_diffrn_reflns_av_unetI/netI     0.0286
_diffrn_reflns_av_R_equivalents  0.0305
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_theta_min         2.052
_diffrn_reflns_theta_max         30.738
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.821
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.821
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.821
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             6655
_reflns_number_gt                5662
_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)+(0.0133P)²+9.4486P] 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         6655
_refine_ls_number_parameters     254
_refine_ls_number_restraints     7
_refine_ls_R_factor_all          0.0340
_refine_ls_R_factor_gt           0.0237
_refine_ls_wR_factor_ref         0.0419
_refine_ls_wR_factor_gt          0.0402
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_restrained_S_all      1.022
_refine_ls_shift/su_max          0.003
_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
Sb1 Sb 0.85982(2) 0.94496(2) 0.39809(2) 0.01174(4) Uani 1 1 d . . . . .
Br1 Br 0.77317(2) 0.68767(3) 0.38688(2) 0.01573(5) Uani 1 1 d . . . . .
Br2 Br 0.77782(2) 1.18979(3) 0.37195(2) 0.01865(6) Uani 1 1 d . . . . .
Br3 Br 0.93822(2) 1.18997(3) 0.40568(2) 0.01779(6) Uani 1 1 d . . . . .
Br4 Br 0.94146(2) 0.69817(3) 0.41980(2) 0.02038(6) Uani 1 1 d . . . . .
Br5 Br 0.85951(2) 0.90979(3) 0.29819(2) 0.01645(6) Uani 1 1 d . . . . .
Br6 Br 0.85726(2) 0.99588(3) 0.50131(2) 0.01890(6) Uani 1 1 d . . . . .
S1 S 0.55379(3) 0.23188(10) 0.31595(3) 0.03531(19) Uani 1 1 d . . . . .
N1 N 0.61982(9) 0.5383(3) 0.37147(9) 0.0191(5) Uani 1 1 d . . . . .
H1A H 0.632514 0.594947 0.400433 0.023 Uiso 0.765(6) 1 calc R U P A 1
H1B H 0.630939 0.594153 0.346540 0.023 Uiso 0.765(6) 1 calc R U P A 1
H1C H 0.630412 0.643440 0.367998 0.023 Uiso 0.235(6) 1 calc R U P A 2
H1D H 0.632949 0.511306 0.404298 0.023 Uiso 0.235(6) 1 calc R U P A 2
C4 C 0.55598(14) 0.5327(4) 0.36029(16) 0.0484(10) Uani 1 1 d D . . . .
H4A H 0.543741 0.486727 0.389669 0.058 Uiso 0.765(6) 1 calc R U P A 1
H4B H 0.540970 0.645383 0.355438 0.058 Uiso 0.765(6) 1 calc R U P A 1
H4C H 0.544157 0.590696 0.388036 0.058 Uiso 0.235(6) 1 calc R U P A 2
H4D H 0.542348 0.599664 0.329869 0.058 Uiso 0.235(6) 1 calc R U P A 2
C1 C 0.64925(14) 0.3719(4) 0.37685(13) 0.0170(8) Uani 0.765(6) 1 d . . P A 1
H1E H 0.691677 0.386917 0.384028 0.020 Uiso 0.765(6) 1 calc R U P A 1
H1F H 0.639713 0.313088 0.405486 0.020 Uiso 0.765(6) 1 calc R U P A 1
C2 C 0.6303(3) 0.2713(8) 0.32985(19) 0.0173(11) Uani 0.765(6) 1 d . . P A 1
H2C H 0.651447 0.166477 0.334088 0.021 Uiso 0.765(6) 1 calc R U P A 1
H2D H 0.640241 0.329657 0.301314 0.021 Uiso 0.765(6) 1 calc R U P A 1
C3 C 0.52992(17) 0.4373(5) 0.3164(2) 0.0395(13) Uani 0.765(6) 1 d D . P A 1
H3C H 0.537573 0.492888 0.286446 0.047 Uiso 0.765(6) 1 calc R U P A 1
H3D H 0.487541 0.436673 0.312998 0.047 Uiso 0.765(6) 1 calc R U P A 1
C1B C 0.6503(4) 0.4359(12) 0.3420(4) 0.014(3) Uani 0.235(6) 1 d . . P A 2
H1G H 0.692622 0.440076 0.355485 0.017 Uiso 0.235(6) 1 calc R U P A 2
H1H H 0.641624 0.470261 0.306394 0.017 Uiso 0.235(6) 1 calc R U P A 2
C2B C 0.6271(10) 0.269(3) 0.3474(7) 0.021(4) Uani 0.235(6) 1 d . U P A 2
H2E H 0.630893 0.247571 0.383605 0.025 Uiso 0.235(6) 1 calc R U P A 2
H2F H 0.651834 0.189164 0.335082 0.025 Uiso 0.235(6) 1 calc R U P A 2
C3B C 0.5246(5) 0.3919(12) 0.3529(6) 0.030(3) Uani 0.235(6) 1 d D . P A 2
H3E H 0.484543 0.418286 0.335152 0.036 Uiso 0.235(6) 1 calc R U P A 2
H3F H 0.523078 0.345795 0.385949 0.036 Uiso 0.235(6) 1 calc R U P A 2
S2 S 0.63488(3) 0.83242(8) 0.28725(3) 0.02254(14) Uani 1 1 d . . . . .
N2 N 0.64401(9) 0.9744(2) 0.18198(8) 0.0161(4) Uani 1 1 d . . . . .
H2A H 0.646336 1.060651 0.161660 0.019 Uiso 1 1 calc R U . . .
H2B H 0.644633 0.882112 0.163720 0.019 Uiso 1 1 calc R U . . .
C6 C 0.58015(11) 0.8371(3) 0.22940(11) 0.0211(6) Uani 1 1 d . . . . .
H5A H 0.582432 0.735773 0.210368 0.025 Uiso 1 1 calc R U . . .
H5B H 0.541485 0.841362 0.237227 0.025 Uiso 1 1 calc R U . . .
C5 C 0.58726(11) 0.9826(3) 0.19719(10) 0.0191(5) Uani 1 1 d . . . . .
H6A H 0.555320 0.984466 0.166889 0.023 Uiso 1 1 calc R U . . .
H6B H 0.585377 1.084329 0.216178 0.023 Uiso 1 1 calc R U . . .
C7 C 0.69642(11) 0.8302(3) 0.25866(10) 0.0188(5) Uani 1 1 d . . . . .
H7A H 0.732420 0.830771 0.285253 0.023 Uiso 1 1 calc R U . . .
H7B H 0.695804 0.728767 0.239020 0.023 Uiso 1 1 calc R U . . .
C8 C 0.69642(11) 0.9753(3) 0.22462(10) 0.0189(5) Uani 1 1 d . . . . .
H8A H 0.697021 1.076929 0.244164 0.023 Uiso 1 1 calc R U . . .
H8B H 0.731711 0.972826 0.211121 0.023 Uiso 1 1 calc R U . . .
S3 S 0.63408(3) 0.91906(8) 0.41815(3) 0.02270(14) Uani 1 1 d . . . . .
N3 N 0.64142(9) 1.0771(2) 0.52462(8) 0.0155(4) Uani 1 1 d . . . . .
H3A H 0.641702 0.987643 0.544269 0.019 Uiso 1 1 calc R U . . .
H3B H 0.643513 1.166367 0.544652 0.019 Uiso 1 1 calc R U . . .
C9 C 0.69418(10) 1.0729(3) 0.50319(10) 0.0163(5) Uani 1 1 d . . . . .
H9A H 0.729137 1.074205 0.530880 0.020 Uiso 1 1 calc R U . . .
H9B H 0.694963 1.171491 0.482536 0.020 Uiso 1 1 calc R U . . .
C10 C 0.69519(11) 0.9229(3) 0.47130(10) 0.0171(5) Uani 1 1 d . . . . .
H10A H 0.694497 0.824272 0.491948 0.021 Uiso 1 1 calc R U . . .
H10B H 0.731450 0.921401 0.459236 0.021 Uiso 1 1 calc R U . . .
C11 C 0.57790(11) 0.9336(3) 0.45275(10) 0.0193(5) Uani 1 1 d . . . . .
H11A H 0.539849 0.939076 0.428853 0.023 Uiso 1 1 calc R U . . .
H11B H 0.578466 0.834271 0.473351 0.023 Uiso 1 1 calc R U . . .
C12 C 0.58515(11) 1.0817(3) 0.48654(10) 0.0175(5) Uani 1 1 d . . . . .
H12A H 0.583529 1.181392 0.465936 0.021 Uiso 1 1 calc R U . . .
H12B H 0.552920 1.086260 0.503940 0.021 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
Sb1 Br3 2.7173(3) . ?
Sb1 Br5 2.7503(3) . ?
Sb1 Br4 2.7747(3) . ?
Sb1 Br2 2.7780(3) . ?
Sb1 Br6 2.8726(3) . ?
Sb1 Br1 2.9169(3) . ?
S1 C3 1.780(4) . ?
S1 C2B 1.79(2) . ?
S1 C2 1.800(7) . ?
S1 C3B 1.883(12) . ?
N1 C1B 1.467(10) . ?
N1 C4 1.478(4) . ?
N1 C1 1.527(4) . ?
N1 H1A 0.9100 . ?
N1 H1B 0.9100 . ?
N1 H1C 0.9100 . ?
N1 H1D 0.9100 . ?
C4 C3B 1.365(9) . ?
C4 C3 1.452(5) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C4 H4C 0.9900 . ?
C4 H4D 0.9900 . ?
C1 C2 1.510(6) . ?
C1 H1E 0.9900 . ?
C1 H1F 0.9900 . ?
C2 H2C 0.9900 . ?
C2 H2D 0.9900 . ?
C3 H3C 0.9900 . ?
C3 H3D 0.9900 . ?
C1B C2B 1.50(2) . ?
C1B H1G 0.9900 . ?
C1B H1H 0.9900 . ?
C2B H2E 0.9900 . ?
C2B H2F 0.9900 . ?
C3B H3E 0.9900 . ?
C3B H3F 0.9900 . ?
S2 C7 1.808(3) . ?
S2 C6 1.809(3) . ?
N2 C5 1.500(3) . ?
N2 C8 1.502(3) . ?
N2 H2A 0.9100 . ?
N2 H2B 0.9100 . ?
C6 C5 1.517(4) . ?
C6 H5A 0.9900 . ?
C6 H5B 0.9900 . ?
C5 H6A 0.9900 . ?
C5 H6B 0.9900 . ?
C7 C8 1.513(3) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
S3 C11 1.807(3) . ?
S3 C10 1.809(3) . ?
N3 C12 1.498(3) . ?
N3 C9 1.500(3) . ?
N3 H3A 0.9100 . ?
N3 H3B 0.9100 . ?
C9 C10 1.514(3) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 C12 1.514(3) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?

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
Br3 Sb1 Br5 90.074(9) . . ?
Br3 Sb1 Br4 95.192(9) . . ?
Br5 Sb1 Br4 88.909(9) . . ?
Br3 Sb1 Br2 84.983(9) . . ?
Br5 Sb1 Br2 88.608(9) . . ?
Br4 Sb1 Br2 177.511(10) . . ?
Br3 Sb1 Br6 89.066(9) . . ?
Br5 Sb1 Br6 177.306(9) . . ?
Br4 Sb1 Br6 93.711(9) . . ?
Br2 Sb1 Br6 88.774(9) . . ?
Br3 Sb1 Br1 177.987(10) . . ?
Br5 Sb1 Br1 88.641(8) . . ?
Br4 Sb1 Br1 86.334(9) . . ?
Br2 Sb1 Br1 93.435(9) . . ?
Br6 Sb1 Br1 92.148(9) . . ?
C3 S1 C2 97.8(2) . . ?
C2B S1 C3B 93.4(7) . . ?
C1B N1 C4 118.6(5) . . ?
C4 N1 C1 114.7(2) . . ?
C4 N1 H1A 108.6 . . ?
C1 N1 H1A 108.6 . . ?
C4 N1 H1B 108.6 . . ?
C1 N1 H1B 108.6 . . ?
H1A N1 H1B 107.6 . . ?
C1B N1 H1C 107.7 . . ?
C4 N1 H1C 107.7 . . ?
C1B N1 H1D 107.7 . . ?
C4 N1 H1D 107.7 . . ?
H1C N1 H1D 107.1 . . ?
C3B C4 N1 123.9(6) . . ?
C3 C4 N1 114.4(3) . . ?
C3 C4 H4A 108.7 . . ?
N1 C4 H4A 108.7 . . ?
C3 C4 H4B 108.7 . . ?
N1 C4 H4B 108.7 . . ?
H4A C4 H4B 107.6 . . ?
C3B C4 H4C 106.4 . . ?
N1 C4 H4C 106.4 . . ?
C3B C4 H4D 106.4 . . ?
N1 C4 H4D 106.4 . . ?
H4C C4 H4D 106.4 . . ?
C2 C1 N1 111.4(3) . . ?
C2 C1 H1E 109.3 . . ?
N1 C1 H1E 109.3 . . ?
C2 C1 H1F 109.3 . . ?
N1 C1 H1F 109.3 . . ?
H1E C1 H1F 108.0 . . ?
C1 C2 S1 111.8(4) . . ?
C1 C2 H2C 109.3 . . ?
S1 C2 H2C 109.3 . . ?
C1 C2 H2D 109.3 . . ?
S1 C2 H2D 109.3 . . ?
H2C C2 H2D 107.9 . . ?
C4 C3 S1 116.1(3) . . ?
C4 C3 H3C 108.3 . . ?
S1 C3 H3C 108.3 . . ?
C4 C3 H3D 108.3 . . ?
S1 C3 H3D 108.3 . . ?
H3C C3 H3D 107.4 . . ?
N1 C1B C2B 103.3(10) . . ?
N1 C1B H1G 111.1 . . ?
C2B C1B H1G 111.1 . . ?
N1 C1B H1H 111.1 . . ?
C2B C1B H1H 111.1 . . ?
H1G C1B H1H 109.1 . . ?
C1B C2B S1 116.7(14) . . ?
C1B C2B H2E 108.1 . . ?
S1 C2B H2E 108.1 . . ?
C1B C2B H2F 108.1 . . ?
S1 C2B H2F 108.1 . . ?
H2E C2B H2F 107.3 . . ?
C4 C3B S1 114.6(7) . . ?
C4 C3B H3E 108.6 . . ?
S1 C3B H3E 108.6 . . ?
C4 C3B H3F 108.6 . . ?
S1 C3B H3F 108.6 . . ?
H3E C3B H3F 107.6 . . ?
C7 S2 C6 96.44(12) . . ?
C5 N2 C8 115.0(2) . . ?
C5 N2 H2A 108.5 . . ?
C8 N2 H2A 108.5 . . ?
C5 N2 H2B 108.5 . . ?
C8 N2 H2B 108.5 . . ?
H2A N2 H2B 107.5 . . ?
C5 C6 S2 111.95(19) . . ?
C5 C6 H5A 109.2 . . ?
S2 C6 H5A 109.2 . . ?
C5 C6 H5B 109.2 . . ?
S2 C6 H5B 109.2 . . ?
H5A C6 H5B 107.9 . . ?
N2 C5 C6 110.6(2) . . ?
N2 C5 H6A 109.5 . . ?
C6 C5 H6A 109.5 . . ?
N2 C5 H6B 109.5 . . ?
C6 C5 H6B 109.5 . . ?
H6A C5 H6B 108.1 . . ?
C8 C7 S2 111.84(18) . . ?
C8 C7 H7A 109.2 . . ?
S2 C7 H7A 109.2 . . ?
C8 C7 H7B 109.2 . . ?
S2 C7 H7B 109.2 . . ?
H7A C7 H7B 107.9 . . ?
N2 C8 C7 111.1(2) . . ?
N2 C8 H8A 109.4 . . ?
C7 C8 H8A 109.4 . . ?
N2 C8 H8B 109.4 . . ?
C7 C8 H8B 109.4 . . ?
H8A C8 H8B 108.0 . . ?
C11 S3 C10 97.47(12) . . ?
C12 N3 C9 114.9(2) . . ?
C12 N3 H3A 108.5 . . ?
C9 N3 H3A 108.5 . . ?
C12 N3 H3B 108.5 . . ?
C9 N3 H3B 108.5 . . ?
H3A N3 H3B 107.5 . . ?
N3 C9 C10 111.62(19) . . ?
N3 C9 H9A 109.3 . . ?
C10 C9 H9A 109.3 . . ?
N3 C9 H9B 109.3 . . ?
C10 C9 H9B 109.3 . . ?
H9A C9 H9B 108.0 . . ?
C9 C10 S3 111.35(17) . . ?
C9 C10 H10A 109.4 . . ?
S3 C10 H10A 109.4 . . ?
C9 C10 H10B 109.4 . . ?
S3 C10 H10B 109.4 . . ?
H10A C10 H10B 108.0 . . ?
C12 C11 S3 112.22(18) . . ?
C12 C11 H11A 109.2 . . ?
S3 C11 H11A 109.2 . . ?
C12 C11 H11B 109.2 . . ?
S3 C11 H11B 109.2 . . ?
H11A C11 H11B 107.9 . . ?
N3 C12 C11 111.4(2) . . ?
N3 C12 H12A 109.3 . . ?
C11 C12 H12A 109.3 . . ?
N3 C12 H12B 109.3 . . ?
C11 C12 H12B 109.3 . . ?
H12A C12 H12B 108.0 . . ?

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
C1B N1 C4 C3B 45.2(11) . . . . ?
C1 N1 C4 C3 -54.9(5) . . . . ?
C4 N1 C1 C2 58.6(4) . . . . ?
N1 C1 C2 S1 -61.4(4) . . . . ?
C3 S1 C2 C1 54.1(4) . . . . ?
N1 C4 C3 S1 55.4(5) . . . . ?
C2 S1 C3 C4 -51.6(4) . . . . ?
C4 N1 C1B C2B -54.0(12) . . . . ?
N1 C1B C2B S1 70.6(13) . . . . ?
C3B S1 C2B C1B -61.8(13) . . . . ?
N1 C4 C3B S1 -39.4(13) . . . . ?
C2B S1 C3B C4 41.5(12) . . . . ?
C7 S2 C6 C5 -57.6(2) . . . . ?
C8 N2 C5 C6 -60.7(3) . . . . ?
S2 C6 C5 N2 62.4(2) . . . . ?
C6 S2 C7 C8 57.3(2) . . . . ?
C5 N2 C8 C7 60.7(3) . . . . ?
S2 C7 C8 N2 -62.0(2) . . . . ?
C12 N3 C9 C10 -61.0(3) . . . . ?
N3 C9 C10 S3 61.9(2) . . . . ?
C11 S3 C10 C9 -56.19(19) . . . . ?
C10 S3 C11 C12 55.9(2) . . . . ?
C9 N3 C12 C11 60.0(3) . . . . ?
S3 C11 C12 N3 -60.6(3) . . . . ?

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
N1 H1D^b Br6 0.91 2.54 3.415(2) 160.4 7_666 yes
N1 H1C^b S3 0.91 2.64 3.365(2) 137.4 . yes
N1 H1B^a S2 0.91 2.56 3.414(2) 157.0 . yes
N1 H1C^b S3 0.91 2.64 3.365(2) 137.4 . yes
N1 H1D^b Br6 0.91 2.54 3.415(2) 160.4 7_666 yes
C4 H4C^b Br3 0.99 2.79 3.552(3) 134.2 3_445 yes
C1^a H1E^a Br1 0.99 3.13 3.886(3) 134.4 . yes
C1^a H1E^a Br2 0.99 2.69 3.430(3) 132.1 1_545 yes
C1^a H1F^a Br6 0.99 2.98 3.546(3) 117.1 7_666 yes
C2^a H2C^a Br2 0.99 2.95 3.497(6) 115.7 1_545 yes
C2^a H2C^a S2 0.99 3.02 3.797(6) 136.6 1_545 yes
C2^a H2D^a Br5 0.99 2.81 3.747(5) 159.1 4_645 yes
C3^a H3D^a Br5 0.99 2.98 3.972(4) 175.3 3_445 yes
C1B^b H1G^b Br1 0.99 2.79 3.561(10) 135.1 . yes
C1B^b H1G^b Br2 0.99 2.85 3.579(10) 131.2 1_545 yes
C1B^b H1H^b Br5 0.99 2.90 3.799(11) 151.2 4_645 yes
C1B^b H1H^b S2 0.99 3.02 3.568(10) 116.3 . yes
C2B^b H2E^b S3 0.99 2.85 3.45(2) 119.3 1_545 yes
C2B^b H2F^b Br2 0.99 2.93 3.55(2) 121.3 1_545 yes
C3B^b H3E^b Br5 0.99 2.91 3.872(12) 163.1 3_445 yes
C3B^b H3F^b Br4 0.99 2.63 3.381(12) 133.0 3_445 yes
N2 H2A Br1 0.91 2.77 3.489(2) 137.0 4_655 yes
N2 H2A Br4 0.91 2.92 3.565(2) 129.6 4_655 yes
N2 H2A Br5 0.91 3.08 3.620(2) 119.4 4_655 yes
N2 H2B Br2 0.91 2.77 3.512(2) 139.8 4_645 yes
N2 H2B Br3 0.91 2.88 3.594(2) 136.5 4_645 yes
C6 H5A Br3 0.99 3.13 3.823(3) 128.4 4_645 yes
C6 H5A Br5 0.99 3.04 3.928(3) 149.2 4_645 yes
C5 H6A Br4 0.99 2.97 3.589(3) 121.8 4_655 yes
C5 H6B Br5 0.99 3.04 3.721(3) 127.0 4_655 yes
C7 H7A Br1 0.99 2.97 3.759(3) 137.0 . yes
C7 H7A Br5 0.99 3.03 3.836(3) 139.4 . yes
C7 H7B Br5 0.99 3.00 3.895(3) 150.4 4_645 yes
N3 H3A Br1 0.91 2.83 3.535(2) 135.6 7_666 yes
N3 H3A Br4 0.91 2.84 3.558(2) 136.5 7_666 yes
N3 H3B Br2 0.91 2.86 3.593(2) 138.7 7_676 yes
N3 H3B Br3 0.91 2.86 3.538(2) 131.9 7_676 yes
N3 H3B Br6 0.91 3.04 3.579(2) 119.3 7_676 yes
C9 H9A Br1 0.99 3.12 3.632(3) 113.4 7_666 yes
C9 H9B Br6 0.99 3.07 3.738(2) 125.7 7_676 yes
C10 H10A Br6 0.99 2.93 3.790(3) 146.4 7_666 yes
C10 H10B Br1 0.99 3.08 3.801(2) 130.8 . yes
C10 H10B Br6 0.99 3.01 3.798(3) 137.1 . yes
C11 H11A Br3 0.99 3.12 3.839(3) 130.8 3_445 yes
C11 H11A Br4 0.99 3.13 3.836(3) 129.6 3_455 yes
C11 H11B Br4 0.99 3.08 3.781(3) 128.9 7_666 yes
C11 H11B Br6 0.99 3.11 3.939(3) 141.9 7_666 yes
C12 H12A Br6 0.99 3.04 3.715(3) 126.6 7_676 yes
C12 H12B Br3 0.99 3.05 3.644(3) 119.6 7_676 yes
C12 H12B Br4 0.99 3.12 3.605(3) 112.0 7_666 yes

_refine_diff_density_max         0.580
_refine_diff_density_min         -0.757
_refine_diff_density_rms         0.116



####################################################################### 
# 
# 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_CCDC3
_database_code_depnum_ccdc_archive 'CCDC 2391052'
loop_
_audit_author_name
_audit_author_address
'Abdusalam Ablez'
;Fujian Institute of Research on the Structure of Matter
China
;
_audit_update_record             
;
2024-10-15 deposited with the CCDC.	2024-11-25 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            'C12 H30 Bi Br7 Cu N3 S3'
_chemical_formula_weight         1144.46

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'
Cu Cu -1.9646 0.5888 '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'
S S 0.3331 0.5567 '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                   15.00940(10)
_cell_length_b                   7.91280(10)
_cell_length_c                   24.2673(2)
_cell_angle_alpha                90
_cell_angle_beta                 102.0800(10)
_cell_angle_gamma                90
_cell_volume                     2818.32(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    17024
_cell_measurement_theta_min      2.9980
_cell_measurement_theta_max      75.0580

_exptl_crystal_description       BLOCK
_exptl_crystal_colour            COLORLESS
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.697
_exptl_crystal_F_000             2112
_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    26.810
_shelx_estimated_absorpt_T_min   0.075
_shelx_estimated_absorpt_T_max   0.075
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  0.16044
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  
'XtaLAB Synergy, Single source at home/near, HyPix'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            27376
_diffrn_reflns_av_unetI/netI     0.0390
_diffrn_reflns_av_R_equivalents  0.0571
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         3.011
_diffrn_reflns_theta_max         75.215
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.976
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.976
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             5676
_reflns_number_gt                5228
_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)+(0.0472P)²+2.5937P] 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         5676
_refine_ls_number_parameters     244
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0341
_refine_ls_R_factor_gt           0.0316
_refine_ls_wR_factor_ref         0.0844
_refine_ls_wR_factor_gt          0.0824
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_restrained_S_all      1.051
_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 0.19665(2) 0.47563(2) 0.14032(2) 0.02699(7) Uani 1 1 d . . . . .
Br1 Br 0.16997(5) 0.20682(9) 0.06494(3) 0.04930(16) Uani 1 1 d . . . . .
Br2 Br 0.38990(4) 0.44438(7) 0.13413(2) 0.03485(13) Uani 1 1 d . . . . .
Br3 Br 0.22907(4) 0.76495(7) 0.21761(2) 0.03581(12) Uani 1 1 d . . . . .
Br4 Br 0.01184(4) 0.45890(8) 0.14784(2) 0.04060(14) Uani 1 1 d . . . . .
Br5 Br 0.16273(4) 0.70747(9) 0.04958(2) 0.04688(15) Uani 1 1 d . . . . .
Br6 Br 0.22967(4) 0.25084(7) 0.23431(2) 0.03829(13) Uani 1 1 d . . . . .
Cu1 Cu 0.31279(5) 0.55097(12) 0.37949(3) 0.0405(2) Uani 1 1 d . . . . .
Br7 Br 0.35924(4) 0.40563(8) 0.47244(2) 0.04287(15) Uani 1 1 d . . . . .
S1 S 0.42728(8) 0.41833(17) 0.33873(5) 0.0330(2) Uani 1 1 d . . . . .
S2 S 0.35131(9) 0.83334(19) 0.37488(5) 0.0405(3) Uani 1 1 d . . . . .
S3 S 0.16779(8) 0.44290(18) 0.35971(5) 0.0326(3) Uani 1 1 d . . . . .
N1 N 0.6244(3) 0.5349(5) 0.32616(19) 0.0337(9) Uani 1 1 d . . . . .
H1A H 0.677395 0.512916 0.316720 0.040 Uiso 1 1 calc R U . . .
H1B H 0.626045 0.641479 0.338000 0.040 Uiso 1 1 calc R U . . .
N2 N 0.2831(3) 1.0168(6) 0.4751(2) 0.0414(11) Uani 1 1 d . . . . .
H2A H 0.253418 1.015489 0.503184 0.050 Uiso 1 1 calc R U . . .
H2B H 0.306700 1.119532 0.473776 0.050 Uiso 1 1 calc R U . . .
N3 N -0.0420(3) 0.5021(7) 0.3535(2) 0.0460(12) Uani 1 1 d . . . . .
H3A H -0.097600 0.458544 0.349638 0.055 Uiso 1 1 calc R U . . .
H3B H -0.046675 0.613513 0.357047 0.055 Uiso 1 1 calc R U . . .
C1 C 0.4580(4) 0.5591(8) 0.2873(2) 0.0382(12) Uani 1 1 d . . . . .
H1C H 0.412200 0.552074 0.252626 0.046 Uiso 1 1 calc R U . . .
H1D H 0.458691 0.674217 0.301033 0.046 Uiso 1 1 calc R U . . .
C2 C 0.5501(4) 0.5182(8) 0.2748(2) 0.0426(13) Uani 1 1 d . . . . .
H2C H 0.549475 0.403619 0.260464 0.051 Uiso 1 1 calc R U . . .
H2D H 0.562192 0.594035 0.245775 0.051 Uiso 1 1 calc R U . . .
C3 C 0.6149(3) 0.4226(8) 0.3735(2) 0.0406(12) Uani 1 1 d . . . . .
H3C H 0.666353 0.438911 0.404615 0.049 Uiso 1 1 calc R U . . .
H3D H 0.614885 0.305641 0.361495 0.049 Uiso 1 1 calc R U . . .
C4 C 0.5272(4) 0.4600(8) 0.3929(2) 0.0395(13) Uani 1 1 d . . . . .
H4A H 0.526941 0.577651 0.404038 0.047 Uiso 1 1 calc R U . . .
H4B H 0.524838 0.391232 0.425646 0.047 Uiso 1 1 calc R U . . .
C5 C 0.4155(4) 0.8957(9) 0.4434(2) 0.0489(15) Uani 1 1 d . . . . .
H5A H 0.467249 0.820568 0.454437 0.059 Uiso 1 1 calc R U . . .
H5B H 0.438725 1.009276 0.441103 0.059 Uiso 1 1 calc R U . . .
C6 C 0.3591(4) 0.8910(9) 0.4874(2) 0.0462(14) Uani 1 1 d . . . . .
H6A H 0.397407 0.915268 0.523903 0.055 Uiso 1 1 calc R U . . .
H6B H 0.333978 0.778505 0.488816 0.055 Uiso 1 1 calc R U . . .
C7 C 0.2170(4) 0.9846(8) 0.4212(3) 0.0459(14) Uani 1 1 d . . . . .
H7A H 0.169252 1.069261 0.416411 0.055 Uiso 1 1 calc R U . . .
H7B H 0.189010 0.874894 0.423080 0.055 Uiso 1 1 calc R U . . .
C8 C 0.2613(5) 0.9891(8) 0.3714(2) 0.0474(15) Uani 1 1 d . . . . .
H8A H 0.286511 1.100824 0.368646 0.057 Uiso 1 1 calc R U . . .
H8B H 0.215172 0.969748 0.337514 0.057 Uiso 1 1 calc R U . . .
C9 C 0.1121(4) 0.5046(8) 0.4161(2) 0.0377(12) Uani 1 1 d . . . . .
H9A H 0.147279 0.463875 0.451785 0.045 Uiso 1 1 calc R U . . .
H9B H 0.109435 0.626892 0.417955 0.045 Uiso 1 1 calc R U . . .
C10 C 0.0170(4) 0.4332(8) 0.4066(2) 0.0419(12) Uani 1 1 d . . . . .
H10A H 0.019696 0.311079 0.404014 0.050 Uiso 1 1 calc R U . . .
H10B H -0.009980 0.461242 0.438420 0.050 Uiso 1 1 calc R U . . .
C11 C -0.0079(4) 0.4664(9) 0.3012(2) 0.0459(14) Uani 1 1 d . . . . .
H11A H -0.049893 0.513993 0.269075 0.055 Uiso 1 1 calc R U . . .
H11B H -0.006026 0.345090 0.295723 0.055 Uiso 1 1 calc R U . . .
C12 C 0.0862(3) 0.5391(7) 0.3037(2) 0.0353(11) Uani 1 1 d . . . . .
H12A H 0.084978 0.660181 0.309770 0.042 Uiso 1 1 calc R U . . .
H12B H 0.104135 0.519633 0.268053 0.042 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 Br1 2.7793(6) . ?
Bi1 Br4 2.8209(6) . ?
Bi1 Br5 2.8292(6) . ?
Bi1 Br6 2.8529(5) . ?
Bi1 Br3 2.9349(5) . ?
Bi1 Br2 2.9461(5) . ?
Cu1 S3 2.2937(14) . ?
Cu1 S2 2.3165(18) . ?
Cu1 S1 2.3968(14) . ?
Cu1 Br7 2.4976(9) . ?
S1 C4 1.805(5) . ?
S1 C1 1.804(5) . ?
S2 C5 1.807(6) . ?
S2 C8 1.818(7) . ?
S3 C12 1.798(5) . ?
S3 C9 1.813(5) . ?
N1 C3 1.482(7) . ?
N1 C2 1.495(7) . ?
N2 C7 1.487(8) . ?
N2 C6 1.496(8) . ?
N3 C11 1.491(7) . ?
N3 C10 1.504(8) . ?
C1 C2 1.511(8) . ?
C3 C4 1.517(7) . ?
C5 C6 1.494(8) . ?
C7 C8 1.496(9) . ?
C9 C10 1.508(7) . ?
C11 C12 1.514(7) . ?

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
Br1 Bi1 Br4 89.913(19) . . ?
Br1 Bi1 Br5 90.36(2) . . ?
Br4 Bi1 Br5 93.529(18) . . ?
Br1 Bi1 Br6 91.494(19) . . ?
Br4 Bi1 Br6 85.852(17) . . ?
Br5 Bi1 Br6 178.044(18) . . ?
Br1 Bi1 Br3 177.994(17) . . ?
Br4 Bi1 Br3 91.662(17) . . ?
Br5 Bi1 Br3 88.304(18) . . ?
Br6 Bi1 Br3 89.860(16) . . ?
Br1 Bi1 Br2 84.834(18) . . ?
Br4 Bi1 Br2 172.457(19) . . ?
Br5 Bi1 Br2 91.917(16) . . ?
Br6 Bi1 Br2 88.871(16) . . ?
Br3 Bi1 Br2 93.714(16) . . ?
S3 Cu1 S2 125.80(6) . . ?
S3 Cu1 S1 118.76(6) . . ?
S2 Cu1 S1 101.23(5) . . ?
S3 Cu1 Br7 95.20(4) . . ?
S2 Cu1 Br7 117.54(5) . . ?
S1 Cu1 Br7 94.72(4) . . ?
C4 S1 C1 95.6(2) . . ?
C4 S1 Cu1 100.23(19) . . ?
C1 S1 Cu1 108.97(19) . . ?
C5 S2 C8 96.1(3) . . ?
C5 S2 Cu1 108.0(3) . . ?
C8 S2 Cu1 117.7(2) . . ?
C12 S3 C9 96.2(3) . . ?
C12 S3 Cu1 117.83(18) . . ?
C9 S3 Cu1 107.98(19) . . ?
C3 N1 C2 114.7(4) . . ?
C7 N2 C6 113.7(4) . . ?
C11 N3 C10 114.5(4) . . ?
C2 C1 S1 112.6(4) . . ?
N1 C2 C1 111.5(4) . . ?
N1 C3 C4 110.8(4) . . ?
C3 C4 S1 112.4(4) . . ?
C6 C5 S2 112.2(4) . . ?
C5 C6 N2 111.3(5) . . ?
N2 C7 C8 112.2(5) . . ?
C7 C8 S2 113.5(4) . . ?
C10 C9 S3 110.8(4) . . ?
N3 C10 C9 111.3(4) . . ?
N3 C11 C12 112.2(4) . . ?
C11 C12 S3 110.6(4) . . ?

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
C4 S1 C1 C2 56.5(4) . . . . ?
Cu1 S1 C1 C2 159.3(3) . . . . ?
C3 N1 C2 C1 60.1(6) . . . . ?
S1 C1 C2 N1 -61.4(6) . . . . ?
C2 N1 C3 C4 -60.7(6) . . . . ?
N1 C3 C4 S1 63.2(6) . . . . ?
C1 S1 C4 C3 -57.4(5) . . . . ?
Cu1 S1 C4 C3 -167.8(4) . . . . ?
C8 S2 C5 C6 55.9(6) . . . . ?
Cu1 S2 C5 C6 -65.9(5) . . . . ?
S2 C5 C6 N2 -64.1(7) . . . . ?
C7 N2 C6 C5 62.4(7) . . . . ?
C6 N2 C7 C8 -60.0(7) . . . . ?
N2 C7 C8 S2 59.7(6) . . . . ?
C5 S2 C8 C7 -53.9(5) . . . . ?
Cu1 S2 C8 C7 60.1(5) . . . . ?
C12 S3 C9 C10 59.7(5) . . . . ?
Cu1 S3 C9 C10 -178.4(4) . . . . ?
C11 N3 C10 C9 59.3(7) . . . . ?
S3 C9 C10 N3 -62.9(6) . . . . ?
C10 N3 C11 C12 -59.4(7) . . . . ?
N3 C11 C12 S3 62.9(6) . . . . ?
C9 S3 C12 C11 -59.1(4) . . . . ?
Cu1 S3 C12 C11 -173.2(3) . . . . ?

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
N1 H1A Br3 0.89 2.65 3.392(4) 141.9 2_645 yes
N1 H1A Br6 0.89 2.78 3.350(4) 122.7 2_655 yes
N1 H1B Br2 0.89 2.52 3.400(4) 172.9 2_655 yes
N2 H2B Br7 0.89 2.40 3.288(5) 175.3 1_565 yes
N2 H2A Br1 0.89 3.07 3.738(5) 133.4 4_576 yes
N2 H2A Br5 0.89 2.62 3.324(5) 136.5 4_576 yes
N3 H3B Br1 0.89 3.00 3.439(5) 112.2 2 yes
N3 H3B Br4 0.89 2.79 3.644(6) 161.2 2 yes
N3 H3A Br3 0.89 2.75 3.515(5) 145.0 2_545 yes
C1 H1C Br2 0.97 2.95 3.753(5) 140.9 . yes
C1 H1D S2 0.97 2.93 3.637(6) 130.3 . yes
C3 H3D Br2 0.97 2.86 3.789(6) 160.1 2_645 yes
C4 H4B Br7 0.97 2.94 3.507(5) 118.2 . yes
C6 H6B Br7 0.97 3.01 3.857(7) 146.4 . yes
C6 H6A Br2 0.97 2.92 3.730(5) 141.6 4_576 yes
C7 H7A Br4 0.97 2.97 3.499(6) 115.6 2 yes
C9 H9A Br1 0.97 3.01 3.910(5) 154.0 4_566 yes
C10 H10A Br4 0.97 3.05 3.972(6) 158.6 2_545 yes
C10 H10B Br1 0.97 3.08 3.721(6) 125.2 2 yes
C10 H10B Br5 0.97 3.11 3.578(5) 111.5 2_545 yes
C12 H12A Br4 0.97 3.06 3.912(6) 147.0 2 yes
C12 H12B Br3 0.97 3.12 3.745(5) 123.5 . yes
C12 H12B Br4 0.97 2.99 3.766(5) 137.3 . yes
C12 H12B Br6 0.97 3.06 3.767(5) 130.5 . yes

_refine_diff_density_max         1.097
_refine_diff_density_min         -1.375
_refine_diff_density_rms         0.184



####################################################################### 
# 
# 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_CCDC4
_database_code_depnum_ccdc_archive 'CCDC 2365634'
loop_
_audit_author_name
_audit_author_address
'Abdusalam Ablez'
; Fujian Institute of Research on the Structure of Matter
China
;
_audit_update_record             
;
2024-06-25 deposited with the CCDC.	2024-11-25 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            'C12 H30 Bi Cl7 Cu N3 S3'
_chemical_formula_weight         833.24

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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   14.7695(4)
_cell_length_b                   7.6398(2)
_cell_length_c                   23.5904(6)
_cell_angle_alpha                90
_cell_angle_beta                 101.894(3)
_cell_angle_gamma                90
_cell_volume                     2604.70(12)
_cell_formula_units_Z            4
_cell_measurement_temperature    297(2)
_cell_measurement_reflns_used    14120
_cell_measurement_theta_min      2.4560
_cell_measurement_theta_max      30.7980

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.125
_exptl_crystal_F_000             1608
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    8.529
_shelx_estimated_absorpt_T_min   0.361
_shelx_estimated_absorpt_T_max   0.483
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.41431
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      297(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'XtaLAB Synergy R, HyPix'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean 10.0000
_diffrn_reflns_number            30683
_diffrn_reflns_av_unetI/netI     0.0398
_diffrn_reflns_av_R_equivalents  0.0417
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         2.475
_diffrn_reflns_theta_max         30.841
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.840
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.840
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.840
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             6858
_reflns_number_gt                5627
_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)+(0.0176P)²+1.1250P] 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         6858
_refine_ls_number_parameters     244
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0399
_refine_ls_R_factor_gt           0.0261
_refine_ls_wR_factor_ref         0.0512
_refine_ls_wR_factor_gt          0.0482
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_restrained_S_all      1.022
_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 0.19970(2) 0.47373(2) 0.14087(2) 0.02219(4) Uani 1 1 d . . . . .
Cl1 Cl 0.17416(7) 0.20728(11) 0.06908(4) 0.0404(2) Uani 1 1 d . . . . .
Cl2 Cl 0.38575(6) 0.43599(10) 0.13478(4) 0.03092(17) Uani 1 1 d . . . . .
Cl3 Cl 0.22744(6) 0.76775(10) 0.21367(4) 0.03166(18) Uani 1 1 d . . . . .
Cl4 Cl 0.02139(6) 0.45088(11) 0.14778(4) 0.03484(18) Uani 1 1 d . . . . .
Cl5 Cl 0.16583(7) 0.69266(11) 0.04971(4) 0.0389(2) Uani 1 1 d . . . . .
Cl6 Cl 0.23151(6) 0.25466(10) 0.23231(3) 0.03452(19) Uani 1 1 d . . . . .
Cu1 Cu 0.31136(3) 0.55039(5) 0.38180(2) 0.02942(9) Uani 1 1 d . . . . .
Cl7 Cl 0.35342(6) 0.41026(10) 0.47207(3) 0.03321(18) Uani 1 1 d . . . . .
S1 S 0.42768(5) 0.40586(10) 0.34130(3) 0.02591(16) Uani 1 1 d . . . . .
S2 S 0.35080(6) 0.83843(10) 0.37196(4) 0.03101(18) Uani 1 1 d . . . . .
S3 S 0.16388(6) 0.44187(10) 0.35955(3) 0.02641(16) Uani 1 1 d . . . . .
N1 N 0.6282(2) 0.5299(3) 0.32899(12) 0.0303(6) Uani 1 1 d . . . . .
H1A H 0.682804 0.507468 0.320139 0.036 Uiso 1 1 calc R U . . .
H1B H 0.628478 0.641358 0.339943 0.036 Uiso 1 1 calc R U . . .
N2 N 0.2746(2) 1.0285(3) 0.47247(12) 0.0306(6) Uani 1 1 d . . . . .
H2A H 0.295884 1.136712 0.470197 0.037 Uiso 1 1 calc R U . . .
H2B H 0.243670 1.026680 0.501078 0.037 Uiso 1 1 calc R U . . .
N3 N -0.0486(2) 0.5039(4) 0.35109(14) 0.0392(7) Uani 1 1 d . . . . .
H3A H -0.052482 0.618828 0.356301 0.047 Uiso 1 1 calc R U . . .
H3B H -0.105636 0.460569 0.345879 0.047 Uiso 1 1 calc R U . . .
C1 C 0.4592(2) 0.5474(4) 0.28695(14) 0.0310(7) Uani 1 1 d . . . . .
H1C H 0.413886 0.534984 0.251049 0.037 Uiso 1 1 calc R U . . .
H1D H 0.457960 0.668144 0.299514 0.037 Uiso 1 1 calc R U . . .
C2 C 0.5545(3) 0.5059(4) 0.27594(15) 0.0366(8) Uani 1 1 d . . . . .
H2C H 0.555518 0.385908 0.262690 0.044 Uiso 1 1 calc R U . . .
H2D H 0.567167 0.581725 0.245511 0.044 Uiso 1 1 calc R U . . .
C3 C 0.6178(2) 0.4174(4) 0.37860(15) 0.0318(7) Uani 1 1 d . . . . .
H3C H 0.669136 0.438284 0.410850 0.038 Uiso 1 1 calc R U . . .
H3D H 0.619503 0.295354 0.367572 0.038 Uiso 1 1 calc R U . . .
C4 C 0.5283(2) 0.4544(4) 0.39723(14) 0.0299(7) Uani 1 1 d . . . . .
H4A H 0.526750 0.576904 0.407834 0.036 Uiso 1 1 calc R U . . .
H4B H 0.525787 0.385116 0.431312 0.036 Uiso 1 1 calc R U . . .
C5 C 0.4129(2) 0.9113(5) 0.44207(15) 0.0354(8) Uani 1 1 d . . . . .
H5A H 0.466625 0.837057 0.454524 0.042 Uiso 1 1 calc R U . . .
H5B H 0.434765 1.029815 0.438652 0.042 Uiso 1 1 calc R U . . .
C6 C 0.3545(3) 0.9074(4) 0.48725(14) 0.0332(7) Uani 1 1 d . . . . .
H6A H 0.332091 0.789290 0.490572 0.040 Uiso 1 1 calc R U . . .
H6B H 0.392121 0.940221 0.524456 0.040 Uiso 1 1 calc R U . . .
C7 C 0.2092(2) 0.9862(4) 0.41697(16) 0.0339(8) Uani 1 1 d . . . . .
H7A H 0.158612 1.069593 0.410810 0.041 Uiso 1 1 calc R U . . .
H7B H 0.183412 0.870540 0.419825 0.041 Uiso 1 1 calc R U . . .
C8 C 0.2557(3) 0.9910(4) 0.36595(15) 0.0349(8) Uani 1 1 d . . . . .
H8A H 0.278588 1.108509 0.362065 0.042 Uiso 1 1 calc R U . . .
H8B H 0.210251 0.964809 0.331052 0.042 Uiso 1 1 calc R U . . .
C9 C 0.1046(2) 0.4975(4) 0.41732(14) 0.0311(7) Uani 1 1 d . . . . .
H9A H 0.138611 0.449731 0.453618 0.037 Uiso 1 1 calc R U . . .
H9B H 0.102688 0.623737 0.421257 0.037 Uiso 1 1 calc R U . . .
C10 C 0.0077(3) 0.4262(4) 0.40504(16) 0.0364(8) Uani 1 1 d . . . . .
H10A H 0.009711 0.300043 0.400870 0.044 Uiso 1 1 calc R U . . .
H10B H -0.021272 0.452006 0.437427 0.044 Uiso 1 1 calc R U . . .
C11 C -0.0127(3) 0.4734(5) 0.29692(17) 0.0424(9) Uani 1 1 d . . . . .
H11A H -0.053951 0.528190 0.264420 0.051 Uiso 1 1 calc R U . . .
H11B H -0.011596 0.348765 0.289328 0.051 Uiso 1 1 calc R U . . .
C12 C 0.0834(2) 0.5475(4) 0.30244(14) 0.0318(7) Uani 1 1 d . . . . .
H12A H 0.082304 0.672050 0.310312 0.038 Uiso 1 1 calc R U . . .
H12B H 0.103511 0.532020 0.266129 0.038 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 Cl1 2.6249(8) . ?
Bi1 Cl4 2.6776(8) . ?
Bi1 Cl5 2.6886(8) . ?
Bi1 Cl6 2.6939(8) . ?
Bi1 Cl2 2.7960(8) . ?
Bi1 Cl3 2.8060(7) . ?
Cu1 S3 2.2883(9) . ?
Cu1 S2 2.3003(9) . ?
Cu1 Cl7 2.3498(9) . ?
Cu1 S1 2.4001(8) . ?
S1 C1 1.810(3) . ?
S1 C4 1.811(3) . ?
S2 C5 1.806(4) . ?
S2 C8 1.808(4) . ?
S3 C12 1.794(3) . ?
S3 C9 1.815(3) . ?
N1 C3 1.485(4) . ?
N1 C2 1.491(5) . ?
N2 C6 1.483(4) . ?
N2 C7 1.494(5) . ?
N3 C10 1.492(5) . ?
N3 C11 1.499(5) . ?
C1 C2 1.516(5) . ?
C3 C4 1.503(4) . ?
C5 C6 1.504(5) . ?
C7 C8 1.504(5) . ?
C9 C10 1.503(5) . ?
C11 C12 1.509(5) . ?

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
Cl1 Bi1 Cl4 88.65(3) . . ?
Cl1 Bi1 Cl5 89.32(3) . . ?
Cl4 Bi1 Cl5 93.79(3) . . ?
Cl1 Bi1 Cl6 90.74(3) . . ?
Cl4 Bi1 Cl6 85.53(3) . . ?
Cl5 Bi1 Cl6 179.32(3) . . ?
Cl1 Bi1 Cl2 84.20(3) . . ?
Cl4 Bi1 Cl2 170.33(2) . . ?
Cl5 Bi1 Cl2 92.63(3) . . ?
Cl6 Bi1 Cl2 88.05(2) . . ?
Cl1 Bi1 Cl3 177.60(3) . . ?
Cl4 Bi1 Cl3 92.08(3) . . ?
Cl5 Bi1 Cl3 88.35(3) . . ?
Cl6 Bi1 Cl3 91.59(2) . . ?
Cl2 Bi1 Cl3 95.33(2) . . ?
S3 Cu1 S2 124.91(4) . . ?
S3 Cu1 Cl7 95.98(3) . . ?
S2 Cu1 Cl7 120.15(3) . . ?
S3 Cu1 S1 117.88(3) . . ?
S2 Cu1 S1 100.55(3) . . ?
Cl7 Cu1 S1 94.24(3) . . ?
C1 S1 C4 95.81(15) . . ?
C1 S1 Cu1 108.47(11) . . ?
C4 S1 Cu1 99.38(11) . . ?
C5 S2 C8 96.48(16) . . ?
C5 S2 Cu1 107.09(12) . . ?
C8 S2 Cu1 114.58(12) . . ?
C12 S3 C9 96.38(16) . . ?
C12 S3 Cu1 117.47(12) . . ?
C9 S3 Cu1 109.05(12) . . ?
C3 N1 C2 114.5(3) . . ?
C6 N2 C7 114.3(2) . . ?
C10 N3 C11 115.6(3) . . ?
C2 C1 S1 112.3(2) . . ?
N1 C2 C1 111.9(3) . . ?
N1 C3 C4 111.2(3) . . ?
C3 C4 S1 112.8(2) . . ?
C6 C5 S2 112.7(2) . . ?
N2 C6 C5 111.5(3) . . ?
N2 C7 C8 112.1(3) . . ?
C7 C8 S2 113.4(2) . . ?
C10 C9 S3 111.0(2) . . ?
N3 C10 C9 111.2(3) . . ?
N3 C11 C12 111.1(3) . . ?
C11 C12 S3 111.2(3) . . ?

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
C4 S1 C1 C2 55.4(3) . . . . ?
Cu1 S1 C1 C2 157.4(2) . . . . ?
C3 N1 C2 C1 60.2(4) . . . . ?
S1 C1 C2 N1 -61.2(3) . . . . ?
C2 N1 C3 C4 -60.7(4) . . . . ?
N1 C3 C4 S1 62.8(3) . . . . ?
C1 S1 C4 C3 -56.7(3) . . . . ?
Cu1 S1 C4 C3 -166.5(2) . . . . ?
C8 S2 C5 C6 55.1(3) . . . . ?
Cu1 S2 C5 C6 -63.2(3) . . . . ?
C7 N2 C6 C5 61.5(4) . . . . ?
S2 C5 C6 N2 -62.7(3) . . . . ?
C6 N2 C7 C8 -59.9(3) . . . . ?
N2 C7 C8 S2 59.6(3) . . . . ?
C5 S2 C8 C7 -53.7(3) . . . . ?
Cu1 S2 C8 C7 58.5(3) . . . . ?
C12 S3 C9 C10 58.9(3) . . . . ?
Cu1 S3 C9 C10 -179.1(2) . . . . ?
C11 N3 C10 C9 59.6(4) . . . . ?
S3 C9 C10 N3 -62.2(3) . . . . ?
C10 N3 C11 C12 -59.3(4) . . . . ?
N3 C11 C12 S3 62.3(4) . . . . ?
C9 S3 C12 C11 -58.9(3) . . . . ?
Cu1 S3 C12 C11 -174.28(19) . . . . ?

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
N1 H1A Cl3 0.89 2.49 3.233(3) 141.7 2_645 yes
N1 H1A Cl6 0.89 2.71 3.251(3) 120.3 2_655 yes
N1 H1B Cl2 0.89 2.35 3.236(3) 174.7 2_655 yes
N2 H2A Cl7 0.89 2.25 3.141(3) 175.5 1_565 yes
N2 H2B Cl1 0.89 2.90 3.587(3) 134.7 4_576 yes
N2 H2B Cl5 0.89 2.45 3.157(3) 136.9 4_576 yes
N3 H3A Cl1 0.89 2.84 3.292(3) 112.8 2 yes
N3 H3A Cl4 0.89 2.58 3.438(3) 161.2 2 yes
N3 H3B Cl3 0.89 2.52 3.302(3) 147.4 2_545 yes
C1 H1C Cl2 0.97 2.79 3.631(3) 145.1 . yes
C1 H1D S2 0.97 2.87 3.585(3) 131.3 . yes
C3 H3D Cl2 0.97 2.75 3.691(3) 164.6 2_645 yes
C4 H4B Cl7 0.97 2.91 3.433(3) 115.1 . yes
C6 H6A Cl7 0.97 2.95 3.815(3) 148.3 . yes
C6 H6B Cl2 0.97 2.79 3.619(3) 144.0 4_576 yes
C7 H7A Cl4 0.97 2.88 3.444(4) 118.2 2 yes
C9 H9A Cl1 0.97 2.92 3.848(3) 159.7 4_566 yes
C10 H10A Cl4 0.97 2.90 3.835(4) 161.4 2_545 yes
C10 H10B Cl1 0.97 2.96 3.588(4) 123.2 2 yes
C10 H10B Cl5 0.97 2.97 3.467(3) 112.8 2_545 yes
C12 H12A Cl4 0.97 2.91 3.744(3) 144.4 2 yes
C12 H12B Cl4 0.97 2.87 3.649(3) 137.7 . yes

_refine_diff_density_max         0.700
_refine_diff_density_min         -0.807
_refine_diff_density_rms         0.130



####################################################################### 
# 
# 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_CCDC5
_database_code_depnum_ccdc_archive 'CCDC 2391053'
loop_
_audit_author_name
_audit_author_address
'Abdusalam Ablez'
;Fujian Institute of Research on the Structure of Matter
China
;
_audit_update_record             
;
2024-10-15 deposited with the CCDC.	2024-11-25 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            'C12 H30 Cl7 Cu N3 S3 Sb'
_chemical_formula_weight         746.01

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'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 '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'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sb Sb -0.0562 5.8946 '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                   14.7389(4)
_cell_length_b                   7.6456(2)
_cell_length_c                   23.5074(6)
_cell_angle_alpha                90
_cell_angle_beta                 102.041(3)
_cell_angle_gamma                90
_cell_volume                     2590.71(12)
_cell_formula_units_Z            4
_cell_measurement_temperature    297(2)
_cell_measurement_reflns_used    17505
_cell_measurement_theta_min      3.0730
_cell_measurement_theta_max      75.6700

_exptl_crystal_description       Block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.913
_exptl_crystal_F_000             1480
_exptl_transmission_factor_min   0.10820
_exptl_transmission_factor_max   1.00000
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    18.246
_shelx_estimated_absorpt_T_min   0.092
_shelx_estimated_absorpt_T_max   0.263
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      297(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  
'XtaLAB Synergy, Single source at home/near, HyPix'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            26281
_diffrn_reflns_av_unetI/netI     0.0381
_diffrn_reflns_av_R_equivalents  0.0615
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         3.066
_diffrn_reflns_theta_max         75.890
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.969
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.969
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             5245
_reflns_number_gt                5015
_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)+(0.0796P)²+1.0696P] 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     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_extinction_coef       0.00056(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         5245
_refine_ls_number_parameters     245
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0404
_refine_ls_R_factor_gt           0.0393
_refine_ls_wR_factor_ref         0.1073
_refine_ls_wR_factor_gt          0.1061
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_restrained_S_all      1.031
_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
Sb1 Sb 0.20007(2) 1.03082(2) 0.14021(2) 0.02054(11) Uani 1 1 d . . . . .
Cl2 Cl 0.02728(6) 1.04889(12) 0.14590(4) 0.0353(2) Uani 1 1 d . . . . .
Cl3 Cl 0.17431(7) 1.28702(12) 0.07208(4) 0.0392(2) Uani 1 1 d . . . . .
Cl4 Cl 0.16320(7) 0.81658(13) 0.04969(4) 0.0426(2) Uani 1 1 d . . . . .
Cl5 Cl 0.38572(6) 1.07279(12) 0.13336(4) 0.03280(19) Uani 1 1 d . . . . .
Cl6 Cl 0.22663(5) 0.73016(11) 0.21489(4) 0.03208(19) Uani 1 1 d . . . . .
Cl7 Cl 0.22962(6) 1.24207(12) 0.22946(4) 0.0353(2) Uani 1 1 d . . . . .
Cu1 Cu 0.31149(3) 0.95040(7) 0.38166(2) 0.02812(15) Uani 1 1 d . . . . .
Cl1 Cl 0.35187(6) 1.09090(11) 0.47230(3) 0.03196(19) Uani 1 1 d . . . . .
S1 S 0.16311(5) 1.05683(11) 0.35880(4) 0.02536(18) Uani 1 1 d . . . . .
S2 S 0.35156(6) 0.66283(11) 0.37152(3) 0.02891(18) Uani 1 1 d . . . . .
S3 S 0.42673(5) 1.09705(10) 0.34051(3) 0.02388(17) Uani 1 1 d . . . . .
N1 N -0.0504(2) 1.0005(5) 0.34903(17) 0.0400(8) Uani 1 1 d . . . . .
H1A H -0.107019 1.046864 0.342989 0.048 Uiso 1 1 calc R U . . .
H1B H -0.056165 0.886349 0.354781 0.048 Uiso 1 1 calc R U . . .
N2 N 0.2737(2) 0.4736(4) 0.47187(14) 0.0306(6) Uani 1 1 d . . . . .
H2A H 0.241972 0.476297 0.500196 0.037 Uiso 1 1 calc R U . . .
H2B H 0.294840 0.365185 0.469991 0.037 Uiso 1 1 calc R U . . .
N3 N 0.6281(2) 0.9765(4) 0.32857(14) 0.0279(6) Uani 1 1 d . . . . .
H3A H 0.629194 0.865552 0.340133 0.033 Uiso 1 1 calc R U . . .
H3B H 0.682567 0.999381 0.319444 0.033 Uiso 1 1 calc R U . . .
C1 C 0.0828(3) 0.9483(5) 0.30140(15) 0.0324(8) Uani 1 1 d . . . . .
H1C H 0.103361 0.961561 0.265042 0.039 Uiso 1 1 calc R U . . .
H1D H 0.081198 0.824418 0.309988 0.039 Uiso 1 1 calc R U . . .
C2 C -0.0132(3) 1.0247(6) 0.29528(19) 0.0446(10) Uani 1 1 d . . . . .
H2C H -0.011200 1.148579 0.286739 0.053 Uiso 1 1 calc R U . . .
H2D H -0.054628 0.968988 0.262855 0.053 Uiso 1 1 calc R U . . .
C3 C 0.0058(3) 1.0779(5) 0.40310(19) 0.0389(9) Uani 1 1 d . . . . .
H3C H -0.024100 1.054100 0.435350 0.047 Uiso 1 1 calc R U . . .
H3D H 0.008566 1.203822 0.398605 0.047 Uiso 1 1 calc R U . . .
C4 C 0.1032(3) 1.0047(5) 0.41675(16) 0.0327(7) Uani 1 1 d . . . . .
H4A H 0.100724 0.878838 0.421271 0.039 Uiso 1 1 calc R U . . .
H4B H 0.137023 1.053730 0.453094 0.039 Uiso 1 1 calc R U . . .
C5 C 0.2562(3) 0.5103(5) 0.36509(16) 0.0342(8) Uani 1 1 d . . . . .
H5A H 0.210883 0.536286 0.329847 0.041 Uiso 1 1 calc R U . . .
H5B H 0.279211 0.392888 0.361401 0.041 Uiso 1 1 calc R U . . .
C6 C 0.2092(2) 0.5154(5) 0.41570(18) 0.0337(8) Uani 1 1 d . . . . .
H6A H 0.183278 0.631009 0.418257 0.040 Uiso 1 1 calc R U . . .
H6B H 0.158464 0.432159 0.409187 0.040 Uiso 1 1 calc R U . . .
C7 C 0.3543(2) 0.5947(5) 0.48724(15) 0.0331(7) Uani 1 1 d . . . . .
H7A H 0.391501 0.562070 0.524807 0.040 Uiso 1 1 calc R U . . .
H7B H 0.331987 0.712993 0.490254 0.040 Uiso 1 1 calc R U . . .
C8 C 0.4137(2) 0.5893(5) 0.44209(17) 0.0350(8) Uani 1 1 d . . . . .
H8A H 0.435101 0.470441 0.438761 0.042 Uiso 1 1 calc R U . . .
H8B H 0.467815 0.662715 0.454762 0.042 Uiso 1 1 calc R U . . .
C9 C 0.5278(2) 1.0509(5) 0.39679(14) 0.0287(7) Uani 1 1 d . . . . .
H9A H 0.524874 1.120105 0.430939 0.034 Uiso 1 1 calc R U . . .
H9B H 0.527136 0.928509 0.407523 0.034 Uiso 1 1 calc R U . . .
C10 C 0.6177(2) 1.0905(5) 0.37798(16) 0.0318(7) Uani 1 1 d . . . . .
H10A H 0.618400 1.212150 0.366394 0.038 Uiso 1 1 calc R U . . .
H10B H 0.669519 1.071621 0.410382 0.038 Uiso 1 1 calc R U . . .
C11 C 0.5535(3) 0.9968(5) 0.27506(15) 0.0325(7) Uani 1 1 d . . . . .
H11A H 0.566257 0.919475 0.244956 0.039 Uiso 1 1 calc R U . . .
H11B H 0.553778 1.115977 0.260957 0.039 Uiso 1 1 calc R U . . .
C12 C 0.4587(2) 0.9550(5) 0.28669(15) 0.0303(7) Uani 1 1 d . . . . .
H12A H 0.458257 0.834838 0.299844 0.036 Uiso 1 1 calc R U . . .
H12B H 0.412909 0.965433 0.250673 0.036 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
Sb1 Cl3 2.5085(8) . ?
Sb1 Cl2 2.5817(9) . ?
Sb1 Cl7 2.6113(8) . ?
Sb1 Cl4 2.6503(9) . ?
Sb1 Cl5 2.7928(9) . ?
Sb1 Cl6 2.8692(8) . ?
Cu1 S1 2.2898(9) . ?
Cu1 S2 2.3019(10) . ?
Cu1 Cl1 2.3491(9) . ?
Cu1 S3 2.4007(9) . ?
S1 C1 1.801(4) . ?
S1 C4 1.816(4) . ?
S2 C5 1.808(4) . ?
S2 C8 1.809(4) . ?
S3 C12 1.803(3) . ?
S3 C9 1.809(3) . ?
N1 C3 1.488(6) . ?
N1 C2 1.490(6) . ?
N1 H1A 0.8900 . ?
N1 H1B 0.8900 . ?
N2 C7 1.490(5) . ?
N2 C6 1.491(5) . ?
N2 H2A 0.8900 . ?
N2 H2B 0.8900 . ?
N3 C10 1.485(5) . ?
N3 C11 1.496(5) . ?
N3 H3A 0.8900 . ?
N3 H3B 0.8900 . ?
C1 C2 1.509(5) . ?
C1 H1C 0.9700 . ?
C1 H1D 0.9700 . ?
C2 H2C 0.9700 . ?
C2 H2D 0.9700 . ?
C3 C4 1.512(5) . ?
C3 H3C 0.9700 . ?
C3 H3D 0.9700 . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C5 C6 1.496(6) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C7 C8 1.511(5) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 C10 1.512(5) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 C12 1.512(5) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?

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
Cl3 Sb1 Cl2 88.38(3) . . ?
Cl3 Sb1 Cl7 90.44(3) . . ?
Cl2 Sb1 Cl7 85.77(3) . . ?
Cl3 Sb1 Cl4 89.52(3) . . ?
Cl2 Sb1 Cl4 92.03(3) . . ?
Cl7 Sb1 Cl4 177.80(3) . . ?
Cl3 Sb1 Cl5 83.86(3) . . ?
Cl2 Sb1 Cl5 170.33(3) . . ?
Cl7 Sb1 Cl5 88.51(3) . . ?
Cl4 Sb1 Cl5 93.67(3) . . ?
Cl3 Sb1 Cl6 178.03(3) . . ?
Cl2 Sb1 Cl6 91.22(3) . . ?
Cl7 Sb1 Cl6 91.46(3) . . ?
Cl4 Sb1 Cl6 88.57(3) . . ?
Cl5 Sb1 Cl6 96.72(3) . . ?
S1 Cu1 S2 124.63(4) . . ?
S1 Cu1 Cl1 95.70(3) . . ?
S2 Cu1 Cl1 120.58(3) . . ?
S1 Cu1 S3 117.44(3) . . ?
S2 Cu1 S3 100.72(3) . . ?
Cl1 Cu1 S3 94.89(3) . . ?
C1 S1 C4 96.57(18) . . ?
C1 S1 Cu1 117.29(13) . . ?
C4 S1 Cu1 109.64(13) . . ?
C5 S2 C8 96.44(18) . . ?
C5 S2 Cu1 114.38(13) . . ?
C8 S2 Cu1 107.08(14) . . ?
C12 S3 C9 95.71(16) . . ?
C12 S3 Cu1 108.19(12) . . ?
C9 S3 Cu1 99.11(12) . . ?
C3 N1 C2 115.9(3) . . ?
C3 N1 H1A 108.3 . . ?
C2 N1 H1A 108.3 . . ?
C3 N1 H1B 108.3 . . ?
C2 N1 H1B 108.3 . . ?
H1A N1 H1B 107.4 . . ?
C7 N2 C6 114.2(3) . . ?
C7 N2 H2A 108.7 . . ?
C6 N2 H2A 108.7 . . ?
C7 N2 H2B 108.7 . . ?
C6 N2 H2B 108.7 . . ?
H2A N2 H2B 107.6 . . ?
C10 N3 C11 114.8(3) . . ?
C10 N3 H3A 108.6 . . ?
C11 N3 H3A 108.6 . . ?
C10 N3 H3B 108.6 . . ?
C11 N3 H3B 108.6 . . ?
H3A N3 H3B 107.5 . . ?
C2 C1 S1 110.5(3) . . ?
C2 C1 H1C 109.6 . . ?
S1 C1 H1C 109.6 . . ?
C2 C1 H1D 109.6 . . ?
S1 C1 H1D 109.6 . . ?
H1C C1 H1D 108.1 . . ?
N1 C2 C1 112.0(3) . . ?
N1 C2 H2C 109.2 . . ?
C1 C2 H2C 109.2 . . ?
N1 C2 H2D 109.2 . . ?
C1 C2 H2D 109.2 . . ?
H2C C2 H2D 107.9 . . ?
N1 C3 C4 111.6(3) . . ?
N1 C3 H3C 109.3 . . ?
C4 C3 H3C 109.3 . . ?
N1 C3 H3D 109.3 . . ?
C4 C3 H3D 109.3 . . ?
H3C C3 H3D 108.0 . . ?
C3 C4 S1 110.4(3) . . ?
C3 C4 H4A 109.6 . . ?
S1 C4 H4A 109.6 . . ?
C3 C4 H4B 109.6 . . ?
S1 C4 H4B 109.6 . . ?
H4A C4 H4B 108.1 . . ?
C6 C5 S2 113.4(3) . . ?
C6 C5 H5A 108.9 . . ?
S2 C5 H5A 108.9 . . ?
C6 C5 H5B 108.9 . . ?
S2 C5 H5B 108.9 . . ?
H5A C5 H5B 107.7 . . ?
N2 C6 C5 112.6(3) . . ?
N2 C6 H6A 109.1 . . ?
C5 C6 H6A 109.1 . . ?
N2 C6 H6B 109.1 . . ?
C5 C6 H6B 109.1 . . ?
H6A C6 H6B 107.8 . . ?
N2 C7 C8 111.2(3) . . ?
N2 C7 H7A 109.4 . . ?
C8 C7 H7A 109.4 . . ?
N2 C7 H7B 109.4 . . ?
C8 C7 H7B 109.4 . . ?
H7A C7 H7B 108.0 . . ?
C7 C8 S2 112.3(2) . . ?
C7 C8 H8A 109.2 . . ?
S2 C8 H8A 109.2 . . ?
C7 C8 H8B 109.2 . . ?
S2 C8 H8B 109.2 . . ?
H8A C8 H8B 107.9 . . ?
C10 C9 S3 112.7(2) . . ?
C10 C9 H9A 109.1 . . ?
S3 C9 H9A 109.1 . . ?
C10 C9 H9B 109.1 . . ?
S3 C9 H9B 109.1 . . ?
H9A C9 H9B 107.8 . . ?
N3 C10 C9 110.5(3) . . ?
N3 C10 H10A 109.5 . . ?
C9 C10 H10A 109.5 . . ?
N3 C10 H10B 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 108.1 . . ?
N3 C11 C12 111.8(3) . . ?
N3 C11 H11A 109.3 . . ?
C12 C11 H11A 109.3 . . ?
N3 C11 H11B 109.3 . . ?
C12 C11 H11B 109.3 . . ?
H11A C11 H11B 107.9 . . ?
C11 C12 S3 112.7(3) . . ?
C11 C12 H12A 109.0 . . ?
S3 C12 H12A 109.0 . . ?
C11 C12 H12B 109.0 . . ?
S3 C12 H12B 109.0 . . ?
H12A C12 H12B 107.8 . . ?

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
C4 S1 C1 C2 59.2(3) . . . . ?
Cu1 S1 C1 C2 175.3(2) . . . . ?
C3 N1 C2 C1 58.5(5) . . . . ?
S1 C1 C2 N1 -61.9(4) . . . . ?
C2 N1 C3 C4 -58.5(5) . . . . ?
N1 C3 C4 S1 61.8(4) . . . . ?
C1 S1 C4 C3 -59.3(3) . . . . ?
Cu1 S1 C4 C3 178.6(2) . . . . ?
C8 S2 C5 C6 54.0(3) . . . . ?
Cu1 S2 C5 C6 -58.0(3) . . . . ?
C7 N2 C6 C5 59.6(4) . . . . ?
S2 C5 C6 N2 -59.6(4) . . . . ?
C6 N2 C7 C8 -61.2(4) . . . . ?
N2 C7 C8 S2 63.0(4) . . . . ?
C5 S2 C8 C7 -55.5(3) . . . . ?
Cu1 S2 C8 C7 62.5(3) . . . . ?
C12 S3 C9 C10 57.3(3) . . . . ?
Cu1 S3 C9 C10 166.8(2) . . . . ?
C11 N3 C10 C9 60.7(4) . . . . ?
S3 C9 C10 N3 -63.2(4) . . . . ?
C10 N3 C11 C12 -59.9(4) . . . . ?
N3 C11 C12 S3 60.9(4) . . . . ?
C9 S3 C12 C11 -55.8(3) . . . . ?
Cu1 S3 C12 C11 -157.3(2) . . . . ?

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
N1 H1B Cl2 0.89 2.62 3.469(4) 161.0 2_545 yes
N1 H1B Cl3 0.89 2.80 3.294(4) 116.8 2_545 yes
N1 H1A Cl6 0.89 2.43 3.234(3) 149.8 2 yes
N2 H2A Cl3 0.89 2.93 3.620(3) 135.2 4_576 yes
N2 H2A Cl4 0.89 2.40 3.133(3) 139.4 4_576 yes
N2 H2B Cl1 0.89 2.26 3.144(3) 175.9 1_545 yes
N3 H3A Cl5 0.89 2.35 3.232(3) 173.7 2_645 yes
N3 H3B Cl6 0.89 2.45 3.209(3) 143.4 2_655 yes
N3 H3B Cl7 0.89 2.74 3.265(3) 119.3 2_645 yes
C1 H1C Cl2 0.97 2.87 3.657(4) 138.9 . yes
C1 H1C Cl6 0.97 2.95 3.635(4) 128.4 . yes
C1 H1D Cl2 0.97 2.96 3.786(4) 143.7 2_545 yes
C3 H3C Cl3 0.97 2.99 3.603(4) 122.3 2_545 yes
C3 H3C Cl4 0.97 2.94 3.452(4) 114.0 2 yes
C3 H3D Cl2 0.97 2.85 3.781(4) 161.9 2 yes
C6 H6B Cl2 0.97 2.91 3.494(4) 119.5 2_545 yes
C7 H7A Cl5 0.97 2.77 3.604(3) 144.5 4_576 yes
C7 H7B Cl1 0.97 2.94 3.810(4) 149.3 . yes
C9 H9A Cl1 0.97 2.92 3.448(4) 115.3 . yes
C10 H10A Cl5 0.97 2.76 3.697(4) 163.1 2_655 yes
C12 H12A S2 0.97 2.85 3.575(4) 131.8 . yes
C12 H12B Cl5 0.97 2.82 3.653(4) 143.8 . yes

_refine_diff_density_max         2.372
_refine_diff_density_min         -2.073
_refine_diff_density_rms         0.163



####################################################################### 
# 
# 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_CCDC6
_database_code_depnum_ccdc_archive 'CCDC 2365632'
loop_
_audit_author_name
_audit_author_address
'Abdusalam Ablez'
; Fujian Institute of Research on the Structure of Matter
China
;
_audit_update_record             
;
2024-06-25 deposited with the CCDC.	2024-11-25 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            'C12 H30 Cl7 Cu N3 S3 Sb'
_chemical_formula_weight         746.01

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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sb Sb -0.5866 1.5461 '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                   14.6738(4)
_cell_length_b                   7.5920(2)
_cell_length_c                   23.4189(6)
_cell_angle_alpha                90
_cell_angle_beta                 102.617(3)
_cell_angle_gamma                90
_cell_volume                     2545.95(12)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    21049
_cell_measurement_theta_min      2.0640
_cell_measurement_theta_max      31.0640

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.946
_exptl_crystal_F_000             1480
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    2.884
_shelx_estimated_absorpt_T_min   0.533
_shelx_estimated_absorpt_T_max   0.596
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.50477
_exptl_absorpt_correction_T_max  1.00000
_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 Synergy R, HyPix'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean 10.0000
_diffrn_reflns_number            30119
_diffrn_reflns_av_unetI/netI     0.0257
_diffrn_reflns_av_R_equivalents  0.0295
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         2.512
_diffrn_reflns_theta_max         30.843
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.845
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.845
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.845
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             6753
_reflns_number_gt                5986
_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)+(0.0142P)²+0.9771P] 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         6753
_refine_ls_number_parameters     244
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0248
_refine_ls_R_factor_gt           0.0195
_refine_ls_wR_factor_ref         0.0403
_refine_ls_wR_factor_gt          0.0391
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_restrained_S_all      1.038
_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
Sb1 Sb 0.20159(2) 1.02865(2) 0.13940(2) 0.00950(3) Uani 1 1 d . . . . .
Cl2 Cl 0.02848(3) 1.05051(5) 0.14521(2) 0.01480(8) Uani 1 1 d . . . . .
Cl3 Cl 0.17547(3) 1.28908(5) 0.07282(2) 0.01558(8) Uani 1 1 d . . . . .
Cl4 Cl 0.15996(3) 0.81909(6) 0.04624(2) 0.01777(8) Uani 1 1 d . . . . .
Cl5 Cl 0.38775(3) 1.07379(5) 0.13298(2) 0.01422(8) Uani 1 1 d . . . . .
Cl6 Cl 0.22616(3) 0.72200(5) 0.21501(2) 0.01352(8) Uani 1 1 d . . . . .
Cl7 Cl 0.23275(3) 1.23626(5) 0.23000(2) 0.01429(8) Uani 1 1 d . . . . .
Cu1 Cu 0.31171(2) 0.95288(3) 0.38088(2) 0.01169(5) Uani 1 1 d . . . . .
Cl1 Cl 0.35239(3) 1.09137(5) 0.47267(2) 0.01366(8) Uani 1 1 d . . . . .
S1 S 0.16304(3) 1.05986(5) 0.35678(2) 0.01164(8) Uani 1 1 d . . . . .
S2 S 0.35373(3) 0.66527(5) 0.37101(2) 0.01251(8) Uani 1 1 d . . . . .
S3 S 0.42636(3) 1.10217(5) 0.34062(2) 0.01100(8) Uani 1 1 d . . . . .
N1 N -0.05185(9) 0.9909(2) 0.34658(6) 0.0157(3) Uani 1 1 d . . . . .
H1A H -0.055429 0.873653 0.353922 0.019 Uiso 1 1 calc R U . . .
H1B H -0.110958 1.034753 0.339552 0.019 Uiso 1 1 calc R U . . .
N2 N 0.27332(9) 0.47497(18) 0.47116(6) 0.0134(3) Uani 1 1 d . . . . .
H2A H 0.295410 0.363390 0.469830 0.016 Uiso 1 1 calc R U . . .
H2B H 0.240025 0.478265 0.499687 0.016 Uiso 1 1 calc R U . . .
N3 N 0.62866(9) 0.97663(18) 0.32908(6) 0.0121(3) Uani 1 1 d . . . . .
H3A H 0.629287 0.862246 0.340764 0.015 Uiso 1 1 calc R U . . .
H3B H 0.684689 0.999477 0.319973 0.015 Uiso 1 1 calc R U . . .
C1 C 0.08387(11) 0.9410(2) 0.30002(7) 0.0143(3) Uani 1 1 d . . . . .
H1C H 0.104716 0.952030 0.262725 0.017 Uiso 1 1 calc R U . . .
H1D H 0.084451 0.814566 0.310397 0.017 Uiso 1 1 calc R U . . .
C2 C -0.01457(11) 1.0128(3) 0.29233(8) 0.0181(4) Uani 1 1 d . . . . .
H2C H -0.014702 1.139453 0.282199 0.022 Uiso 1 1 calc R U . . .
H2D H -0.056071 0.950740 0.259482 0.022 Uiso 1 1 calc R U . . .
C3 C 0.00410(11) 1.0779(2) 0.40040(7) 0.0162(3) Uani 1 1 d . . . . .
H3C H -0.025802 1.055418 0.433716 0.019 Uiso 1 1 calc R U . . .
H3D H 0.004683 1.206813 0.394066 0.019 Uiso 1 1 calc R U . . .
C4 C 0.10372(11) 1.0100(2) 0.41529(7) 0.0141(3) Uani 1 1 d . . . . .
H4A H 0.103374 0.881040 0.421438 0.017 Uiso 1 1 calc R U . . .
H4B H 0.137796 1.065298 0.452083 0.017 Uiso 1 1 calc R U . . .
C5 C 0.25828(11) 0.5093(2) 0.36336(7) 0.0146(3) Uani 1 1 d . . . . .
H5A H 0.212387 0.534157 0.326509 0.018 Uiso 1 1 calc R U . . .
H5B H 0.282808 0.388890 0.360512 0.018 Uiso 1 1 calc R U . . .
C6 C 0.20926(11) 0.5159(2) 0.41376(7) 0.0150(3) Uani 1 1 d . . . . .
H6A H 0.182430 0.634850 0.415668 0.018 Uiso 1 1 calc R U . . .
H6B H 0.157120 0.430280 0.406571 0.018 Uiso 1 1 calc R U . . .
C7 C 0.35447(11) 0.5983(2) 0.48738(7) 0.0144(3) Uani 1 1 d . . . . .
H7A H 0.392303 0.565655 0.526320 0.017 Uiso 1 1 calc R U . . .
H7B H 0.331164 0.719794 0.489946 0.017 Uiso 1 1 calc R U . . .
C8 C 0.41531(11) 0.5926(2) 0.44272(7) 0.0154(3) Uani 1 1 d . . . . .
H8A H 0.437650 0.470532 0.439837 0.019 Uiso 1 1 calc R U . . .
H8B H 0.470644 0.668557 0.456258 0.019 Uiso 1 1 calc R U . . .
C9 C 0.52834(10) 1.0540(2) 0.39777(7) 0.0125(3) Uani 1 1 d . . . . .
H9A H 0.525894 1.125465 0.432761 0.015 Uiso 1 1 calc R U . . .
H9B H 0.527046 0.928285 0.408789 0.015 Uiso 1 1 calc R U . . .
C10 C 0.61877(11) 1.0920(2) 0.37914(7) 0.0135(3) Uani 1 1 d . . . . .
H10A H 0.620002 1.217088 0.367405 0.016 Uiso 1 1 calc R U . . .
H10B H 0.672047 1.071652 0.412557 0.016 Uiso 1 1 calc R U . . .
C11 C 0.55328(11) 0.9990(2) 0.27508(7) 0.0146(3) Uani 1 1 d . . . . .
H11A H 0.565829 0.919915 0.244067 0.018 Uiso 1 1 calc R U . . .
H11B H 0.553988 1.121723 0.260929 0.018 Uiso 1 1 calc R U . . .
C12 C 0.45752(11) 0.9578(2) 0.28628(7) 0.0136(3) Uani 1 1 d . . . . .
H12A H 0.456592 0.834260 0.299684 0.016 Uiso 1 1 calc R U . . .
H12B H 0.410284 0.969307 0.249175 0.016 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
Sb1 Cl3 2.4954(4) . ?
Sb1 Cl2 2.5787(4) . ?
Sb1 Cl7 2.6021(4) . ?
Sb1 Cl4 2.6613(4) . ?
Sb1 Cl5 2.7895(4) . ?
Sb1 Cl6 2.8994(4) . ?
Cu1 S1 2.2802(4) . ?
Cu1 S2 2.2943(4) . ?
Cu1 Cl1 2.3499(4) . ?
Cu1 S3 2.3868(4) . ?
S1 C1 1.8043(16) . ?
S1 C4 1.8166(16) . ?
S2 C8 1.8106(17) . ?
S2 C5 1.8128(17) . ?
S3 C12 1.8122(16) . ?
S3 C9 1.8136(16) . ?
N1 C2 1.498(2) . ?
N1 C3 1.499(2) . ?
N1 H1A 0.9100 . ?
N1 H1B 0.9100 . ?
N2 C6 1.495(2) . ?
N2 C7 1.497(2) . ?
N2 H2A 0.9100 . ?
N2 H2B 0.9100 . ?
N3 C10 1.496(2) . ?
N3 C11 1.497(2) . ?
N3 H3A 0.9100 . ?
N3 H3B 0.9100 . ?
C1 C2 1.517(2) . ?
C1 H1C 0.9900 . ?
C1 H1D 0.9900 . ?
C2 H2C 0.9900 . ?
C2 H2D 0.9900 . ?
C3 C4 1.517(2) . ?
C3 H3C 0.9900 . ?
C3 H3D 0.9900 . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 C6 1.511(2) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 C8 1.517(2) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 C10 1.512(2) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 C12 1.517(2) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?

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
Cl3 Sb1 Cl2 87.899(13) . . ?
Cl3 Sb1 Cl7 90.301(13) . . ?
Cl2 Sb1 Cl7 85.279(13) . . ?
Cl3 Sb1 Cl4 89.136(14) . . ?
Cl2 Sb1 Cl4 91.680(13) . . ?
Cl7 Sb1 Cl4 176.926(13) . . ?
Cl3 Sb1 Cl5 83.542(13) . . ?
Cl2 Sb1 Cl5 169.254(13) . . ?
Cl7 Sb1 Cl5 88.270(12) . . ?
Cl4 Sb1 Cl5 94.668(12) . . ?
Cl3 Sb1 Cl6 178.198(13) . . ?
Cl2 Sb1 Cl6 90.688(12) . . ?
Cl7 Sb1 Cl6 90.697(12) . . ?
Cl4 Sb1 Cl6 89.788(13) . . ?
Cl5 Sb1 Cl6 97.987(11) . . ?
S1 Cu1 S2 125.288(17) . . ?
S1 Cu1 Cl1 96.041(15) . . ?
S2 Cu1 Cl1 119.855(16) . . ?
S1 Cu1 S3 116.862(16) . . ?
S2 Cu1 S3 100.604(15) . . ?
Cl1 Cu1 S3 95.094(15) . . ?
C1 S1 C4 96.55(8) . . ?
C1 S1 Cu1 115.57(6) . . ?
C4 S1 Cu1 109.22(6) . . ?
C8 S2 C5 96.36(8) . . ?
C8 S2 Cu1 106.70(6) . . ?
C5 S2 Cu1 114.38(6) . . ?
C12 S3 C9 95.86(7) . . ?
C12 S3 Cu1 107.33(5) . . ?
C9 S3 Cu1 98.74(5) . . ?
C2 N1 C3 115.44(13) . . ?
C2 N1 H1A 108.4 . . ?
C3 N1 H1A 108.4 . . ?
C2 N1 H1B 108.4 . . ?
C3 N1 H1B 108.4 . . ?
H1A N1 H1B 107.5 . . ?
C6 N2 C7 114.02(12) . . ?
C6 N2 H2A 108.7 . . ?
C7 N2 H2A 108.7 . . ?
C6 N2 H2B 108.7 . . ?
C7 N2 H2B 108.7 . . ?
H2A N2 H2B 107.6 . . ?
C10 N3 C11 114.56(12) . . ?
C10 N3 H3A 108.6 . . ?
C11 N3 H3A 108.6 . . ?
C10 N3 H3B 108.6 . . ?
C11 N3 H3B 108.6 . . ?
H3A N3 H3B 107.6 . . ?
C2 C1 S1 110.54(12) . . ?
C2 C1 H1C 109.5 . . ?
S1 C1 H1C 109.5 . . ?
C2 C1 H1D 109.5 . . ?
S1 C1 H1D 109.5 . . ?
H1C C1 H1D 108.1 . . ?
N1 C2 C1 111.94(13) . . ?
N1 C2 H2C 109.2 . . ?
C1 C2 H2C 109.2 . . ?
N1 C2 H2D 109.2 . . ?
C1 C2 H2D 109.2 . . ?
H2C C2 H2D 107.9 . . ?
N1 C3 C4 111.51(13) . . ?
N1 C3 H3C 109.3 . . ?
C4 C3 H3C 109.3 . . ?
N1 C3 H3D 109.3 . . ?
C4 C3 H3D 109.3 . . ?
H3C C3 H3D 108.0 . . ?
C3 C4 S1 110.62(11) . . ?
C3 C4 H4A 109.5 . . ?
S1 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
S1 C4 H4B 109.5 . . ?
H4A C4 H4B 108.1 . . ?
C6 C5 S2 112.98(12) . . ?
C6 C5 H5A 109.0 . . ?
S2 C5 H5A 109.0 . . ?
C6 C5 H5B 109.0 . . ?
S2 C5 H5B 109.0 . . ?
H5A C5 H5B 107.8 . . ?
N2 C6 C5 112.48(13) . . ?
N2 C6 H6A 109.1 . . ?
C5 C6 H6A 109.1 . . ?
N2 C6 H6B 109.1 . . ?
C5 C6 H6B 109.1 . . ?
H6A C6 H6B 107.8 . . ?
N2 C7 C8 111.25(13) . . ?
N2 C7 H7A 109.4 . . ?
C8 C7 H7A 109.4 . . ?
N2 C7 H7B 109.4 . . ?
C8 C7 H7B 109.4 . . ?
H7A C7 H7B 108.0 . . ?
C7 C8 S2 112.40(11) . . ?
C7 C8 H8A 109.1 . . ?
S2 C8 H8A 109.1 . . ?
C7 C8 H8B 109.1 . . ?
S2 C8 H8B 109.1 . . ?
H8A C8 H8B 107.9 . . ?
C10 C9 S3 112.53(11) . . ?
C10 C9 H9A 109.1 . . ?
S3 C9 H9A 109.1 . . ?
C10 C9 H9B 109.1 . . ?
S3 C9 H9B 109.1 . . ?
H9A C9 H9B 107.8 . . ?
N3 C10 C9 110.85(13) . . ?
N3 C10 H10A 109.5 . . ?
C9 C10 H10A 109.5 . . ?
N3 C10 H10B 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 108.1 . . ?
N3 C11 C12 111.84(13) . . ?
N3 C11 H11A 109.2 . . ?
C12 C11 H11A 109.2 . . ?
N3 C11 H11B 109.2 . . ?
C12 C11 H11B 109.2 . . ?
H11A C11 H11B 107.9 . . ?
C11 C12 S3 112.46(12) . . ?
C11 C12 H12A 109.1 . . ?
S3 C12 H12A 109.1 . . ?
C11 C12 H12B 109.1 . . ?
S3 C12 H12B 109.1 . . ?
H12A C12 H12B 107.8 . . ?

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
C4 S1 C1 C2 59.21(13) . . . . ?
Cu1 S1 C1 C2 174.19(9) . . . . ?
C3 N1 C2 C1 58.77(19) . . . . ?
S1 C1 C2 N1 -62.24(17) . . . . ?
C2 N1 C3 C4 -58.69(19) . . . . ?
N1 C3 C4 S1 62.13(16) . . . . ?
C1 S1 C4 C3 -59.44(13) . . . . ?
Cu1 S1 C4 C3 -179.45(10) . . . . ?
C8 S2 C5 C6 54.50(13) . . . . ?
Cu1 S2 C5 C6 -57.09(13) . . . . ?
C7 N2 C6 C5 59.80(18) . . . . ?
S2 C5 C6 N2 -60.20(16) . . . . ?
C6 N2 C7 C8 -61.03(17) . . . . ?
N2 C7 C8 S2 63.03(16) . . . . ?
C5 S2 C8 C7 -56.01(14) . . . . ?
Cu1 S2 C8 C7 61.84(13) . . . . ?
C12 S3 C9 C10 57.16(13) . . . . ?
Cu1 S3 C9 C10 165.75(11) . . . . ?
C11 N3 C10 C9 60.72(17) . . . . ?
S3 C9 C10 N3 -63.05(16) . . . . ?
C10 N3 C11 C12 -60.04(18) . . . . ?
N3 C11 C12 S3 61.17(16) . . . . ?
C9 S3 C12 C11 -55.86(13) . . . . ?
Cu1 S3 C12 C11 -156.93(10) . . . . ?

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
N1 H1A Cl2 0.91 2.48 3.3619(15) 162.1 2_545 yes
N1 H1A Cl3 0.91 2.79 3.2706(14) 114.3 2_545 yes
N1 H1B Cl6 0.91 2.36 3.1766(15) 149.4 2 yes
N2 H2B Cl3 0.91 2.94 3.6388(14) 134.5 4_576 yes
N2 H2B Cl4 0.91 2.34 3.0952(14) 139.8 4_576 yes
N2 H2A Cl1 0.91 2.22 3.1323(14) 176.4 1_545 yes
N3 H3B Cl6 0.91 2.39 3.1678(14) 143.7 2_655 yes
N3 H3B Cl7 0.91 2.73 3.2572(13) 118.0 2_645 yes
N3 H3A Cl5 0.91 2.30 3.2085(14) 173.3 2_645 yes
C1 H1C Cl2 0.99 2.84 3.6343(17) 138.3 . yes
C1 H1C Cl6 0.99 2.89 3.5922(16) 128.7 . yes
C1 H1D Cl2 0.99 2.93 3.7520(17) 140.8 2_545 yes
C3 H3C Cl3 0.99 2.96 3.5871(17) 121.9 2_545 yes
C3 H3C Cl4 0.99 2.92 3.4675(16) 116.1 2 yes
C3 H3D Cl2 0.99 2.77 3.7442(18) 166.6 2 yes
C4 H4B Cl3 0.99 2.97 3.9174(17) 159.9 4_586 yes
C6 H6B Cl2 0.99 2.88 3.4701(16) 119.3 2_545 yes
C7 H7A Cl5 0.99 2.73 3.5841(17) 145.1 4_576 yes
C7 H7B Cl1 0.99 2.88 3.7585(18) 148.8 . yes
C9 H9A Cl1 0.99 2.91 3.4355(15) 114.2 . yes
C10 H10A Cl5 0.99 2.71 3.6685(17) 163.0 2_655 yes
C12 H12A S2 0.99 2.80 3.5369(16) 132.1 . yes
C12 H12B Cl5 0.99 2.78 3.6203(17) 142.6 . yes

_refine_diff_density_max         0.478
_refine_diff_density_min         -0.425
_refine_diff_density_rms         0.085



####################################################################### 
# 
# 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_CCDC7
_database_code_depnum_ccdc_archive 'CCDC 2365629'
loop_
_audit_author_name
_audit_author_address
'Abdusalam Ablez'
; Fujian Institute of Research on the Structure of Matter
China
;
_audit_update_record             
;
2024-06-25 deposited with the CCDC.	2024-11-25 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            'C12 H30 Br7 Cu N3 S3 Sb'
_chemical_formula_weight         1057.23

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'
Sb Sb -0.5866 1.5461 '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'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   14.9299(4)
_cell_length_b                   7.82639(19)
_cell_length_c                   24.0784(6)
_cell_angle_alpha                90
_cell_angle_beta                 102.570(3)
_cell_angle_gamma                90
_cell_volume                     2746.06(12)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    11948
_cell_measurement_theta_min      1.7320
_cell_measurement_theta_max      29.1790

_exptl_crystal_description       block
_exptl_crystal_colour            yellowish
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.557
_exptl_crystal_F_000             1984
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    12.179
_shelx_estimated_absorpt_T_min   0.194
_shelx_estimated_absorpt_T_max   0.376
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.39024
_exptl_absorpt_correction_T_max  1.00000
_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 Synergy R, HyPix'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            31403
_diffrn_reflns_av_unetI/netI     0.0468
_diffrn_reflns_av_R_equivalents  0.0501
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         1.733
_diffrn_reflns_theta_max         29.079
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.873
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.873
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.873
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             6429
_reflns_number_gt                5347
_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)+(0.0253P)²] 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     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_extinction_coef       0.00036(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         6429
_refine_ls_number_parameters     245
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0401
_refine_ls_R_factor_gt           0.0283
_refine_ls_wR_factor_ref         0.0619
_refine_ls_wR_factor_gt          0.0585
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_restrained_S_all      1.038
_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
Sb1 Sb 0.19727(2) 0.47206(3) 0.13941(2) 0.00881(6) Uani 1 1 d . . . . .
Br1 Br 0.17017(3) 0.20669(4) 0.06688(2) 0.01544(9) Uani 1 1 d . . . . .
Br2 Br 0.38992(3) 0.43819(4) 0.13296(2) 0.01202(9) Uani 1 1 d . . . . .
Br3 Br 0.22839(3) 0.76626(4) 0.21783(2) 0.01182(9) Uani 1 1 d . . . . .
Br4 Br 0.01622(3) 0.45538(4) 0.14562(2) 0.01305(9) Uani 1 1 d . . . . .
Br5 Br 0.15970(3) 0.70028(5) 0.04813(2) 0.01524(9) Uani 1 1 d . . . . .
Br6 Br 0.22964(3) 0.25405(4) 0.23313(2) 0.01277(9) Uani 1 1 d . . . . .
Cu1 Cu 0.31278(3) 0.55082(5) 0.37832(2) 0.01190(10) Uani 1 1 d . . . . .
Br7 Br 0.35882(3) 0.40697(4) 0.47294(2) 0.01260(9) Uani 1 1 d . . . . .
S1 S 0.42626(6) 0.41230(11) 0.33816(4) 0.01125(18) Uani 1 1 d . . . . .
S2 S 0.35369(7) 0.83343(11) 0.37359(4) 0.01285(19) Uani 1 1 d . . . . .
S3 S 0.16768(6) 0.44037(11) 0.35828(4) 0.01059(19) Uani 1 1 d . . . . .
N1 N 0.6248(2) 0.5305(4) 0.32604(13) 0.0120(7) Uani 1 1 d . . . . .
H1A H 0.626640 0.640698 0.338248 0.014 Uiso 1 1 calc R U . . .
H1B H 0.679306 0.507891 0.316412 0.014 Uiso 1 1 calc R U . . .
N2 N 0.2821(2) 1.0144(4) 0.47501(12) 0.0130(7) Uani 1 1 d . . . . .
H2A H 0.250436 1.010341 0.503277 0.016 Uiso 1 1 calc R U . . .
H2B H 0.306184 1.121262 0.474987 0.016 Uiso 1 1 calc R U . . .
N3 N -0.0441(2) 0.4994(4) 0.35147(13) 0.0166(7) Uani 1 1 d . . . . .
H3A H -0.101295 0.453793 0.347200 0.020 Uiso 1 1 calc R U . . .
H3B H -0.049226 0.614233 0.355736 0.020 Uiso 1 1 calc R U . . .
C1 C 0.4570(3) 0.5554(4) 0.28604(15) 0.0136(8) Uani 1 1 d . . . . .
H1C H 0.409988 0.547616 0.250129 0.016 Uiso 1 1 calc R U . . .
H1D H 0.457488 0.674322 0.300084 0.016 Uiso 1 1 calc R U . . .
C2 C 0.5501(3) 0.5138(5) 0.27419(15) 0.0130(8) Uani 1 1 d . . . . .
H2C H 0.549354 0.395519 0.259532 0.016 Uiso 1 1 calc R U . . .
H2D H 0.562538 0.591809 0.244399 0.016 Uiso 1 1 calc R U . . .
C3 C 0.6159(3) 0.4160(4) 0.37433(15) 0.0129(8) Uani 1 1 d . . . . .
H3C H 0.669056 0.432962 0.406502 0.015 Uiso 1 1 calc R U . . .
H3D H 0.615616 0.295218 0.362103 0.015 Uiso 1 1 calc R U . . .
C4 C 0.5274(3) 0.4553(4) 0.39358(15) 0.0114(8) Uani 1 1 d . . . . .
H4A H 0.527410 0.577014 0.404765 0.014 Uiso 1 1 calc R U . . .
H4B H 0.524989 0.385174 0.427444 0.014 Uiso 1 1 calc R U . . .
C5 C 0.4177(3) 0.8939(5) 0.44391(15) 0.0143(8) Uani 1 1 d . . . . .
H5A H 0.470438 0.815524 0.455595 0.017 Uiso 1 1 calc R U . . .
H5B H 0.442153 1.010945 0.442267 0.017 Uiso 1 1 calc R U . . .
C6 C 0.3591(3) 0.8885(4) 0.48809(15) 0.0128(8) Uani 1 1 d . . . . .
H6A H 0.333650 0.772143 0.489347 0.015 Uiso 1 1 calc R U . . .
H6B H 0.397907 0.914003 0.526038 0.015 Uiso 1 1 calc R U . . .
C7 C 0.2168(3) 0.9856(5) 0.41951(16) 0.0153(8) Uani 1 1 d . . . . .
H7A H 0.168347 1.074166 0.414257 0.018 Uiso 1 1 calc R U . . .
H7B H 0.186891 0.873011 0.420396 0.018 Uiso 1 1 calc R U . . .
C8 C 0.2629(3) 0.9907(4) 0.36933(15) 0.0156(8) Uani 1 1 d . . . . .
H8A H 0.288967 1.106043 0.366925 0.019 Uiso 1 1 calc R U . . .
H8B H 0.215996 0.971102 0.333945 0.019 Uiso 1 1 calc R U . . .
C9 C 0.1118(3) 0.4998(4) 0.41536(15) 0.0133(8) Uani 1 1 d . . . . .
H9A H 0.148129 0.456025 0.451970 0.016 Uiso 1 1 calc R U . . .
H9B H 0.109352 0.625889 0.417958 0.016 Uiso 1 1 calc R U . . .
C10 C 0.0156(3) 0.4281(5) 0.40520(16) 0.0159(8) Uani 1 1 d . . . . .
H10A H 0.018085 0.302136 0.402260 0.019 Uiso 1 1 calc R U . . .
H10B H -0.011865 0.456459 0.437971 0.019 Uiso 1 1 calc R U . . .
C11 C -0.0106(3) 0.4668(5) 0.29801(16) 0.0170(8) Uani 1 1 d . . . . .
H11A H -0.053919 0.518494 0.265324 0.020 Uiso 1 1 calc R U . . .
H11B H -0.009058 0.342111 0.291348 0.020 Uiso 1 1 calc R U . . .
C12 C 0.0852(3) 0.5412(4) 0.30158(15) 0.0129(8) Uani 1 1 d . . . . .
H12A H 0.084053 0.665728 0.308605 0.015 Uiso 1 1 calc R U . . .
H12B H 0.103640 0.523206 0.264940 0.015 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
Sb1 Br1 2.6869(4) . ?
Sb1 Br4 2.7426(4) . ?
Sb1 Br6 2.7862(4) . ?
Sb1 Br5 2.7925(4) . ?
Sb1 Br2 2.9261(4) . ?
Sb1 Br3 2.9498(4) . ?
Cu1 S3 2.2843(10) . ?
Cu1 S2 2.3040(10) . ?
Cu1 S1 2.3862(9) . ?
Cu1 Br7 2.4999(6) . ?
S1 C1 1.814(3) . ?
S1 C4 1.816(4) . ?
S2 C5 1.816(4) . ?
S2 C8 1.817(4) . ?
S3 C12 1.809(4) . ?
S3 C9 1.816(3) . ?
N1 C2 1.488(5) . ?
N1 C3 1.497(4) . ?
N2 C7 1.490(5) . ?
N2 C6 1.494(4) . ?
N3 C11 1.501(4) . ?
N3 C10 1.509(5) . ?
C1 C2 1.513(5) . ?
C3 C4 1.523(5) . ?
C5 C6 1.518(4) . ?
C7 C8 1.516(5) . ?
C9 C10 1.512(5) . ?
C11 C12 1.529(5) . ?

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
Br1 Sb1 Br4 89.306(13) . . ?
Br1 Sb1 Br6 91.611(13) . . ?
Br4 Sb1 Br6 85.753(12) . . ?
Br1 Sb1 Br5 90.392(13) . . ?
Br4 Sb1 Br5 92.398(13) . . ?
Br6 Sb1 Br5 177.256(13) . . ?
Br1 Sb1 Br2 84.614(12) . . ?
Br4 Sb1 Br2 172.073(13) . . ?
Br6 Sb1 Br2 89.330(12) . . ?
Br5 Sb1 Br2 92.726(12) . . ?
Br1 Sb1 Br3 179.127(13) . . ?
Br4 Sb1 Br3 91.263(12) . . ?
Br6 Sb1 Br3 89.091(12) . . ?
Br5 Sb1 Br3 88.924(12) . . ?
Br2 Sb1 Br3 94.876(12) . . ?
S3 Cu1 S2 127.03(4) . . ?
S3 Cu1 S1 117.83(4) . . ?
S2 Cu1 S1 101.35(3) . . ?
S3 Cu1 Br7 94.71(3) . . ?
S2 Cu1 Br7 117.01(3) . . ?
S1 Cu1 Br7 94.94(3) . . ?
C1 S1 C4 95.66(17) . . ?
C1 S1 Cu1 108.00(12) . . ?
C4 S1 Cu1 99.70(11) . . ?
C5 S2 C8 96.34(17) . . ?
C5 S2 Cu1 107.19(12) . . ?
C8 S2 Cu1 116.77(13) . . ?
C12 S3 C9 96.32(17) . . ?
C12 S3 Cu1 116.95(12) . . ?
C9 S3 Cu1 108.28(13) . . ?
C2 N1 C3 114.9(3) . . ?
C7 N2 C6 114.3(3) . . ?
C11 N3 C10 115.3(3) . . ?
C2 C1 S1 112.3(2) . . ?
N1 C2 C1 112.0(3) . . ?
N1 C3 C4 110.2(3) . . ?
C3 C4 S1 112.1(2) . . ?
C6 C5 S2 112.3(3) . . ?
N2 C6 C5 111.6(3) . . ?
N2 C7 C8 112.9(3) . . ?
C7 C8 S2 113.6(2) . . ?
C10 C9 S3 111.0(3) . . ?
N3 C10 C9 111.4(3) . . ?
N3 C11 C12 111.7(3) . . ?
C11 C12 S3 110.6(2) . . ?

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
C4 S1 C1 C2 56.4(3) . . . . ?
Cu1 S1 C1 C2 158.5(2) . . . . ?
C3 N1 C2 C1 60.3(4) . . . . ?
S1 C1 C2 N1 -61.3(3) . . . . ?
C2 N1 C3 C4 -60.8(4) . . . . ?
N1 C3 C4 S1 63.4(3) . . . . ?
C1 S1 C4 C3 -57.9(3) . . . . ?
Cu1 S1 C4 C3 -167.3(2) . . . . ?
C8 S2 C5 C6 55.5(3) . . . . ?
Cu1 S2 C5 C6 -65.0(3) . . . . ?
C7 N2 C6 C5 60.9(4) . . . . ?
S2 C5 C6 N2 -63.1(3) . . . . ?
C6 N2 C7 C8 -58.6(4) . . . . ?
N2 C7 C8 S2 58.8(4) . . . . ?
C5 S2 C8 C7 -53.5(3) . . . . ?
Cu1 S2 C8 C7 59.4(3) . . . . ?
C12 S3 C9 C10 59.8(3) . . . . ?
Cu1 S3 C9 C10 -179.1(2) . . . . ?
C11 N3 C10 C9 58.7(4) . . . . ?
S3 C9 C10 N3 -62.4(3) . . . . ?
C10 N3 C11 C12 -58.7(4) . . . . ?
N3 C11 C12 S3 62.4(3) . . . . ?
C9 S3 C12 C11 -59.2(3) . . . . ?
Cu1 S3 C12 C11 -173.44(19) . . . . ?

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
N1 H1B Br3 0.91 2.58 3.347(3) 142.5 2_645 yes
N1 H1B Br6 0.91 2.77 3.341(3) 121.6 2_655 yes
N1 H1A Br2 0.91 2.46 3.362(3) 172.7 2_655 yes
N2 H2A Br1 0.91 3.08 3.750(3) 131.9 4_576 yes
N2 H2A Br5 0.91 2.52 3.266(3) 139.4 4_576 yes
N2 H2B Br7 0.91 2.37 3.283(3) 176.2 1_565 yes
N3 H3A Br3 0.91 2.63 3.418(3) 145.4 2_545 yes
N3 H3B Br1 0.91 2.95 3.413(3) 113.0 2 yes
N3 H3B Br4 0.91 2.72 3.592(3) 161.8 2 yes
C1 H1C Br2 0.99 2.90 3.718(4) 140.4 . yes
C1 H1D S2 0.99 2.88 3.602(3) 130.7 . yes
C3 H3C Br5 0.99 3.14 3.852(4) 130.5 2_645 yes
C3 H3D Br2 0.99 2.80 3.744(3) 159.9 2_645 yes
C4 H4B Br7 0.99 2.93 3.496(3) 117.5 . yes
C6 H6A Br7 0.99 2.92 3.787(3) 146.6 . yes
C6 H6B Br2 0.99 2.85 3.677(3) 141.7 4_576 yes
C7 H7A Br4 0.99 2.97 3.499(4) 114.7 2 yes
C9 H9A Br1 0.99 3.00 3.911(4) 153.8 4_566 yes
C9 H9A Br7 0.99 3.10 3.718(4) 121.8 . yes
C10 H10B Br1 0.99 3.05 3.702(4) 124.4 2 yes
C10 H10B Br5 0.99 3.05 3.545(4) 112.0 2_545 yes
C10 H10A Br4 0.99 2.95 3.894(4) 159.8 2_545 yes
C12 H12A Br4 0.99 3.05 3.905(4) 145.2 2 yes
C12 H12B Br3 0.99 3.05 3.690(3) 123.7 . yes
C12 H12B Br4 0.99 2.93 3.732(4) 138.4 . yes
C12 H12B Br6 0.99 3.03 3.737(3) 129.2 . yes

_refine_diff_density_max         0.860
_refine_diff_density_min         -1.079
_refine_diff_density_rms         0.170



####################################################################### 
# 
# 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_CCDC2
_database_code_depnum_ccdc_archive 'CCDC 2365631'
loop_
_audit_author_name
_audit_author_address
'Abdusalam Ablez'
; Fujian Institute of Research on the Structure of Matter
China
;
_audit_update_record             
;
2024-06-25 deposited with the CCDC.	2024-11-25 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            'C12 H30 Bi Br6 N3 S3'
_chemical_formula_weight         1001.01

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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+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                   23.9911(8)
_cell_length_b                   8.3716(3)
_cell_length_c                   27.6023(9)
_cell_angle_alpha                90
_cell_angle_beta                 103.520(3)
_cell_angle_gamma                90
_cell_volume                     5390.1(3)
_cell_formula_units_Z            8
_cell_measurement_temperature    295(2)
_cell_measurement_reflns_used    13721
_cell_measurement_theta_min      2.5640
_cell_measurement_theta_max      29.1020

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.467
_exptl_crystal_F_000             3712
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    15.675
_shelx_estimated_absorpt_T_min   0.202
_shelx_estimated_absorpt_T_max   0.508
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.45208
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      295(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'XtaLAB Synergy R, HyPix'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            32707
_diffrn_reflns_av_unetI/netI     0.0305
_diffrn_reflns_av_R_equivalents  0.0335
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_theta_min         2.028
_diffrn_reflns_theta_max         30.800
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.827
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.827
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.827
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             6973
_reflns_number_gt                5664
_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)+(0.0178P)²+21.4901P] 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         6973
_refine_ls_number_parameters     254
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0500
_refine_ls_R_factor_gt           0.0329
_refine_ls_wR_factor_ref         0.0582
_refine_ls_wR_factor_gt          0.0547
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_restrained_S_all      1.057
_refine_ls_shift/su_max          0.004
_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 0.85860(2) 0.95082(2) 0.39906(2) 0.02931(5) Uani 1 1 d . . . . .
Br1 Br 0.77323(2) 0.69490(5) 0.38728(2) 0.04039(11) Uani 1 1 d . . . . .
Br2 Br 0.77558(2) 1.19727(6) 0.37325(2) 0.05289(13) Uani 1 1 d . . . . .
Br3 Br 0.93842(2) 1.20013(6) 0.40708(2) 0.04769(12) Uani 1 1 d . . . . .
Br4 Br 0.94007(2) 0.70091(6) 0.42223(2) 0.04936(12) Uani 1 1 d . . . . .
Br5 Br 0.85807(2) 0.91648(5) 0.29736(2) 0.04394(11) Uani 1 1 d . . . . .
Br6 Br 0.85559(2) 0.99862(6) 0.50288(2) 0.04642(12) Uani 1 1 d . . . . .
S1 S 0.55192(7) 0.2480(2) 0.31679(8) 0.0889(6) Uani 1 1 d . . . . .
N1 N 0.61824(18) 0.5476(4) 0.36959(15) 0.0462(9) Uani 1 1 d . . . . .
H1A H 0.630445 0.599266 0.398285 0.055 Uiso 0.550(15) 1 calc R U P A 1
H1B H 0.630005 0.602589 0.346241 0.055 Uiso 0.550(15) 1 calc R U P A 1
H1C H 0.629896 0.646371 0.365274 0.055 Uiso 0.450(15) 1 calc R U P A 2
H1D H 0.630131 0.524926 0.401861 0.055 Uiso 0.450(15) 1 calc R U P A 2
C4 C 0.5557(3) 0.5479(9) 0.3573(3) 0.092(2) Uani 1 1 d D . . . .
H4A H 0.542967 0.516000 0.386710 0.111 Uiso 0.550(15) 1 calc R U P A 1
H4B H 0.542738 0.656670 0.349449 0.111 Uiso 0.550(15) 1 calc R U P A 1
H4C H 0.543349 0.605741 0.383360 0.111 Uiso 0.450(15) 1 calc R U P A 2
H4D H 0.542870 0.608648 0.326753 0.111 Uiso 0.450(15) 1 calc R U P A 2
C1 C 0.6469(4) 0.3842(11) 0.3743(4) 0.038(3) Uani 0.550(15) 1 d . . P A 1
H1E H 0.688116 0.398935 0.381515 0.046 Uiso 0.550(15) 1 calc R U P A 1
H1F H 0.637912 0.328249 0.402277 0.046 Uiso 0.550(15) 1 calc R U P A 1
C2 C 0.6297(9) 0.285(3) 0.3300(7) 0.042(4) Uani 0.550(15) 1 d . . P A 1
H2C H 0.650158 0.184130 0.335257 0.051 Uiso 0.550(15) 1 calc R U P A 1
H2D H 0.639284 0.338154 0.301828 0.051 Uiso 0.550(15) 1 calc R U P A 1
C3 C 0.5277(6) 0.4473(18) 0.3167(7) 0.093(6) Uani 0.550(15) 1 d D . P A 1
H3C H 0.531597 0.497058 0.285942 0.111 Uiso 0.550(15) 1 calc R U P A 1
H3D H 0.487183 0.444853 0.316181 0.111 Uiso 0.550(15) 1 calc R U P A 1
C1B C 0.6472(5) 0.4399(15) 0.3424(6) 0.050(4) Uani 0.450(15) 1 d . . P A 2
H1G H 0.687709 0.434826 0.358368 0.060 Uiso 0.450(15) 1 calc R U P A 2
H1H H 0.643139 0.477818 0.308561 0.060 Uiso 0.450(15) 1 calc R U P A 2
C2B C 0.6207(13) 0.278(4) 0.3420(13) 0.076(10) Uani 0.450(15) 1 d . . P A 2
H2E H 0.627633 0.242761 0.376380 0.091 Uiso 0.450(15) 1 calc R U P A 2
H2F H 0.642014 0.206486 0.325336 0.091 Uiso 0.450(15) 1 calc R U P A 2
C3B C 0.5273(8) 0.4046(16) 0.3510(11) 0.090(7) Uani 0.450(15) 1 d D . P A 2
H3E H 0.487641 0.426159 0.334689 0.108 Uiso 0.450(15) 1 calc R U P A 2
H3F H 0.527605 0.363208 0.383866 0.108 Uiso 0.450(15) 1 calc R U P A 2
S2 S 0.63280(7) 0.84803(18) 0.28576(5) 0.0631(4) Uani 1 1 d . . . . .
N2 N 0.64370(17) 0.9800(5) 0.18175(14) 0.0454(9) Uani 1 1 d . . . . .
H2A H 0.646602 1.062192 0.162055 0.055 Uiso 1 1 calc R U . . .
H2B H 0.644066 0.891110 0.164118 0.055 Uiso 1 1 calc R U . . .
C6 C 0.5792(2) 0.8523(7) 0.2280(2) 0.0591(14) Uani 1 1 d . . . . .
H5A H 0.580684 0.753056 0.210137 0.071 Uiso 1 1 calc R U . . .
H5B H 0.541563 0.860476 0.234985 0.071 Uiso 1 1 calc R U . . .
C5 C 0.5880(2) 0.9905(6) 0.1955(2) 0.0549(13) Uani 1 1 d . . . . .
H6A H 0.557360 0.991370 0.165506 0.066 Uiso 1 1 calc R U . . .
H6B H 0.586124 1.089806 0.213178 0.066 Uiso 1 1 calc R U . . .
C7 C 0.6939(2) 0.8405(6) 0.25871(19) 0.0520(12) Uani 1 1 d . . . . .
H7A H 0.728619 0.841812 0.285060 0.062 Uiso 1 1 calc R U . . .
H7B H 0.693133 0.741394 0.240384 0.062 Uiso 1 1 calc R U . . .
C8 C 0.6947(2) 0.9793(6) 0.22408(19) 0.0500(12) Uani 1 1 d . . . . .
H8A H 0.696049 1.078412 0.242514 0.060 Uiso 1 1 calc R U . . .
H8B H 0.729097 0.973420 0.211329 0.060 Uiso 1 1 calc R U . . .
S3 S 0.63355(6) 0.92270(16) 0.41697(5) 0.0526(3) Uani 1 1 d . . . . .
N3 N 0.64098(16) 1.0735(4) 0.52256(13) 0.0408(9) Uani 1 1 d . . . . .
H3A H 0.640799 0.987116 0.541331 0.049 Uiso 1 1 calc R U . . .
H3B H 0.643272 1.158405 0.542323 0.049 Uiso 1 1 calc R U . . .
C9 C 0.69336(19) 1.0686(5) 0.50218(18) 0.0418(10) Uani 1 1 d . . . . .
H9A H 0.727173 1.066990 0.529509 0.050 Uiso 1 1 calc R U . . .
H9B H 0.694932 1.164098 0.482662 0.050 Uiso 1 1 calc R U . . .
C10 C 0.6934(2) 0.9234(6) 0.46998(19) 0.0463(11) Uani 1 1 d . . . . .
H10A H 0.692149 0.827997 0.489639 0.056 Uiso 1 1 calc R U . . .
H10B H 0.728745 0.920915 0.458614 0.056 Uiso 1 1 calc R U . . .
C11 C 0.5779(2) 0.9362(6) 0.45091(19) 0.0481(12) Uani 1 1 d . . . . .
H11A H 0.540910 0.942324 0.427467 0.058 Uiso 1 1 calc R U . . .
H11B H 0.578343 0.840329 0.470744 0.058 Uiso 1 1 calc R U . . .
C12 C 0.5856(2) 1.0805(6) 0.48469(18) 0.0446(11) Uani 1 1 d . . . . .
H12A H 0.584421 1.176645 0.464870 0.053 Uiso 1 1 calc R U . . .
H12B H 0.554247 1.085532 0.501396 0.053 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 Br3 2.8060(5) . ?
Bi1 Br5 2.8189(5) . ?
Bi1 Br4 2.8323(5) . ?
Bi1 Br2 2.8404(5) . ?
Bi1 Br6 2.9109(5) . ?
Bi1 Br1 2.9291(5) . ?
S1 C2B 1.65(3) . ?
S1 C3 1.766(13) . ?
S1 C3B 1.794(18) . ?
S1 C2 1.84(2) . ?
N1 C1B 1.449(11) . ?
N1 C4 1.460(7) . ?
N1 C1 1.523(9) . ?
N1 H1A 0.8900 . ?
N1 H1B 0.8900 . ?
N1 H1C 0.8900 . ?
N1 H1D 0.8900 . ?
C4 C3B 1.370(14) . ?
C4 C3 1.435(13) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C4 H4C 0.9700 . ?
C4 H4D 0.9700 . ?
C1 C2 1.45(2) . ?
C1 H1E 0.9700 . ?
C1 H1F 0.9700 . ?
C2 H2C 0.9700 . ?
C2 H2D 0.9700 . ?
C3 H3C 0.9700 . ?
C3 H3D 0.9700 . ?
C1B C2B 1.50(3) . ?
C1B H1G 0.9700 . ?
C1B H1H 0.9700 . ?
C2B H2E 0.9700 . ?
C2B H2F 0.9700 . ?
C3B H3E 0.9700 . ?
C3B H3F 0.9700 . ?
S2 C7 1.794(5) . ?
S2 C6 1.800(6) . ?
N2 C5 1.476(6) . ?
N2 C8 1.482(6) . ?
N2 H2A 0.8900 . ?
N2 H2B 0.8900 . ?
C6 C5 1.507(7) . ?
C6 H5A 0.9700 . ?
C6 H5B 0.9700 . ?
C5 H6A 0.9700 . ?
C5 H6B 0.9700 . ?
C7 C8 1.508(7) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
S3 C10 1.795(5) . ?
S3 C11 1.805(5) . ?
N3 C12 1.488(6) . ?
N3 C9 1.493(6) . ?
N3 H3A 0.8900 . ?
N3 H3B 0.8900 . ?
C9 C10 1.506(6) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 C12 1.511(6) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?

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
Br3 Bi1 Br5 89.914(15) . . ?
Br3 Bi1 Br4 96.282(16) . . ?
Br5 Bi1 Br4 89.530(15) . . ?
Br3 Bi1 Br2 84.554(16) . . ?
Br5 Bi1 Br2 89.115(16) . . ?
Br4 Bi1 Br2 178.407(17) . . ?
Br3 Bi1 Br6 89.638(15) . . ?
Br5 Bi1 Br6 177.376(15) . . ?
Br4 Bi1 Br6 93.089(15) . . ?
Br2 Bi1 Br6 88.268(16) . . ?
Br3 Bi1 Br1 178.000(16) . . ?
Br5 Bi1 Br1 88.544(14) . . ?
Br4 Bi1 Br1 84.981(15) . . ?
Br2 Bi1 Br1 94.146(15) . . ?
Br6 Bi1 Br1 91.845(14) . . ?
C2B S1 C3B 95.0(12) . . ?
C3 S1 C2 99.1(10) . . ?
C1B N1 C4 118.1(6) . . ?
C4 N1 C1 116.1(5) . . ?
C4 N1 H1A 108.3 . . ?
C1 N1 H1A 108.3 . . ?
C4 N1 H1B 108.3 . . ?
C1 N1 H1B 108.3 . . ?
H1A N1 H1B 107.4 . . ?
C1B N1 H1C 107.8 . . ?
C4 N1 H1C 107.8 . . ?
C1B N1 H1D 107.8 . . ?
C4 N1 H1D 107.8 . . ?
H1C N1 H1D 107.1 . . ?
C3B C4 N1 118.8(9) . . ?
C3 C4 N1 116.6(8) . . ?
C3 C4 H4A 108.1 . . ?
N1 C4 H4A 108.1 . . ?
C3 C4 H4B 108.1 . . ?
N1 C4 H4B 108.1 . . ?
H4A C4 H4B 107.3 . . ?
C3B C4 H4C 107.6 . . ?
N1 C4 H4C 107.6 . . ?
C3B C4 H4D 107.6 . . ?
N1 C4 H4D 107.6 . . ?
H4C C4 H4D 107.1 . . ?
C2 C1 N1 114.1(12) . . ?
C2 C1 H1E 108.7 . . ?
N1 C1 H1E 108.7 . . ?
C2 C1 H1F 108.7 . . ?
N1 C1 H1F 108.7 . . ?
H1E C1 H1F 107.6 . . ?
C1 C2 S1 109.7(11) . . ?
C1 C2 H2C 109.7 . . ?
S1 C2 H2C 109.7 . . ?
C1 C2 H2D 109.7 . . ?
S1 C2 H2D 109.7 . . ?
H2C C2 H2D 108.2 . . ?
C4 C3 S1 117.4(8) . . ?
C4 C3 H3C 107.9 . . ?
S1 C3 H3C 107.9 . . ?
C4 C3 H3D 107.9 . . ?
S1 C3 H3D 107.9 . . ?
H3C C3 H3D 107.2 . . ?
N1 C1B C2B 108.3(14) . . ?
N1 C1B H1G 110.0 . . ?
C2B C1B H1G 110.0 . . ?
N1 C1B H1H 110.0 . . ?
C2B C1B H1H 110.0 . . ?
H1G C1B H1H 108.4 . . ?
C1B C2B S1 121(2) . . ?
C1B C2B H2E 107.0 . . ?
S1 C2B H2E 107.0 . . ?
C1B C2B H2F 107.0 . . ?
S1 C2B H2F 107.0 . . ?
H2E C2B H2F 106.7 . . ?
C4 C3B S1 119.5(11) . . ?
C4 C3B H3E 107.5 . . ?
S1 C3B H3E 107.5 . . ?
C4 C3B H3F 107.5 . . ?
S1 C3B H3F 107.5 . . ?
H3E C3B H3F 107.0 . . ?
C7 S2 C6 96.6(2) . . ?
C5 N2 C8 115.4(4) . . ?
C5 N2 H2A 108.4 . . ?
C8 N2 H2A 108.4 . . ?
C5 N2 H2B 108.4 . . ?
C8 N2 H2B 108.4 . . ?
H2A N2 H2B 107.5 . . ?
C5 C6 S2 111.8(4) . . ?
C5 C6 H5A 109.2 . . ?
S2 C6 H5A 109.2 . . ?
C5 C6 H5B 109.2 . . ?
S2 C6 H5B 109.2 . . ?
H5A C6 H5B 107.9 . . ?
N2 C5 C6 111.5(4) . . ?
N2 C5 H6A 109.3 . . ?
C6 C5 H6A 109.3 . . ?
N2 C5 H6B 109.3 . . ?
C6 C5 H6B 109.3 . . ?
H6A C5 H6B 108.0 . . ?
C8 C7 S2 111.8(4) . . ?
C8 C7 H7A 109.3 . . ?
S2 C7 H7A 109.3 . . ?
C8 C7 H7B 109.3 . . ?
S2 C7 H7B 109.3 . . ?
H7A C7 H7B 107.9 . . ?
N2 C8 C7 111.8(4) . . ?
N2 C8 H8A 109.3 . . ?
C7 C8 H8A 109.3 . . ?
N2 C8 H8B 109.3 . . ?
C7 C8 H8B 109.3 . . ?
H8A C8 H8B 107.9 . . ?
C10 S3 C11 97.2(2) . . ?
C12 N3 C9 115.4(4) . . ?
C12 N3 H3A 108.4 . . ?
C9 N3 H3A 108.4 . . ?
C12 N3 H3B 108.4 . . ?
C9 N3 H3B 108.4 . . ?
H3A N3 H3B 107.5 . . ?
N3 C9 C10 111.2(4) . . ?
N3 C9 H9A 109.4 . . ?
C10 C9 H9A 109.4 . . ?
N3 C9 H9B 109.4 . . ?
C10 C9 H9B 109.4 . . ?
H9A C9 H9B 108.0 . . ?
C9 C10 S3 111.9(3) . . ?
C9 C10 H10A 109.2 . . ?
S3 C10 H10A 109.2 . . ?
C9 C10 H10B 109.2 . . ?
S3 C10 H10B 109.2 . . ?
H10A C10 H10B 107.9 . . ?
C12 C11 S3 111.9(3) . . ?
C12 C11 H11A 109.2 . . ?
S3 C11 H11A 109.2 . . ?
C12 C11 H11B 109.2 . . ?
S3 C11 H11B 109.2 . . ?
H11A C11 H11B 107.9 . . ?
N3 C12 C11 111.2(4) . . ?
N3 C12 H12A 109.4 . . ?
C11 C12 H12A 109.4 . . ?
N3 C12 H12B 109.4 . . ?
C11 C12 H12B 109.4 . . ?
H12A C12 H12B 108.0 . . ?

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
C1B N1 C4 C3B 44(2) . . . . ?
C1 N1 C4 C3 -47.8(15) . . . . ?
C4 N1 C1 C2 56.8(13) . . . . ?
N1 C1 C2 S1 -60.7(16) . . . . ?
C3 S1 C2 C1 52.7(17) . . . . ?
N1 C4 C3 S1 48(2) . . . . ?
C2 S1 C3 C4 -47.4(18) . . . . ?
C4 N1 C1B C2B -48(2) . . . . ?
N1 C1B C2B S1 60(3) . . . . ?
C3B S1 C2B C1B -52(3) . . . . ?
N1 C4 C3B S1 -43(3) . . . . ?
C2B S1 C3B C4 42(3) . . . . ?
C7 S2 C6 C5 -56.9(4) . . . . ?
C8 N2 C5 C6 -59.7(6) . . . . ?
S2 C6 C5 N2 61.5(5) . . . . ?
C6 S2 C7 C8 56.7(4) . . . . ?
C5 N2 C8 C7 59.6(6) . . . . ?
S2 C7 C8 N2 -61.3(5) . . . . ?
C12 N3 C9 C10 -60.6(5) . . . . ?
N3 C9 C10 S3 61.6(5) . . . . ?
C11 S3 C10 C9 -56.6(4) . . . . ?
C10 S3 C11 C12 56.3(4) . . . . ?
C9 N3 C12 C11 60.2(5) . . . . ?
S3 C11 C12 N3 -60.9(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
N1 H1D^b Br6 0.89 2.58 3.450(4) 166.4 7_666 yes
N1 H1C^b S3 0.89 2.71 3.389(4) 134.1 . yes
N1 H1B^a S2 0.89 2.66 3.490(4) 156.0 . yes
N1 H1C^b S3 0.89 2.71 3.389(4) 134.1 . yes
N1 H1D^b Br6 0.89 2.58 3.450(4) 166.4 7_666 yes
C4 H4C^b Br3 0.97 2.86 3.638(6) 138.3 3_445 yes
C1^a H1E^a Br2 0.97 2.74 3.467(8) 131.8 1_545 yes
C1^a H1F^a Br6 0.97 2.96 3.544(10) 119.5 7_666 yes
C2^a H2C^a Br2 0.97 2.95 3.50(2) 117.4 1_545 yes
C2^a H2D^a Br5 0.97 2.83 3.761(19) 161.0 4_645 yes
C3^a H3D^a Br5 0.97 3.03 3.988(16) 170.6 3_445 yes
C1B^b H1G^b Br1 0.97 2.97 3.672(11) 130.3 . yes
C1B^b H1G^b Br2 0.97 2.86 3.621(12) 136.3 1_545 yes
C1B^b H1H^b Br5 0.97 2.96 3.836(16) 150.4 4_645 yes
C2B^b H2E^b S3 0.97 2.89 3.59(3) 129.9 1_545 yes
C3B^b H3E^b Br5 0.97 3.04 3.98(2) 165.4 3_445 yes
C3B^b H3F^b Br4 0.97 2.90 3.617(17) 131.4 3_445 yes
N2 H2A Br1 0.89 2.83 3.552(4) 139.2 4_655 yes
N2 H2A Br4 0.89 2.97 3.606(4) 129.8 4_655 yes
N2 H2B Br2 0.89 2.89 3.610(4) 139.2 4_645 yes
N2 H2B Br3 0.89 2.92 3.622(4) 137.2 4_645 yes
C5 H6A Br4 0.97 3.00 3.619(5) 122.6 4_655 yes
C5 H6B Br5 0.97 3.09 3.784(6) 129.8 4_655 yes
C7 H7A Br1 0.97 3.03 3.814(5) 138.4 . yes
C7 H7A Br5 0.97 3.11 3.885(5) 138.2 . yes
C7 H7B Br5 0.97 3.07 3.956(5) 153.3 4_645 yes
N3 H3A Br1 0.89 2.93 3.617(4) 135.8 7_666 yes
N3 H3A Br4 0.89 2.86 3.573(4) 138.4 7_666 yes
N3 H3B Br2 0.89 2.93 3.643(4) 138.8 7_676 yes
N3 H3B Br3 0.89 2.91 3.567(3) 131.8 7_676 yes
N3 H3B Br6 0.89 3.13 3.655(4) 119.5 7_676 yes
C9 H9B Br6 0.97 3.13 3.801(4) 127.3 7_676 yes
C10 H10A Br6 0.97 2.99 3.852(5) 148.7 7_666 yes
C10 H10B Br1 0.97 3.09 3.818(4) 132.5 . yes
C10 H10B Br6 0.97 3.07 3.835(5) 136.5 . yes
C11 H11A Br3 0.97 3.13 3.831(5) 130.0 3_445 yes
C11 H11B Br4 0.97 3.11 3.804(5) 130.0 7_666 yes
C12 H12A Br6 0.97 3.11 3.781(5) 127.9 7_676 yes
C12 H12B Br3 0.97 3.07 3.665(5) 121.0 7_676 yes

_refine_diff_density_max         0.946
_refine_diff_density_min         -0.764
_refine_diff_density_rms         0.121



