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

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

data_1
_database_code_depnum_ccdc_archive 'CCDC 2428434'
loop_
_audit_author_name
_audit_author_address
'Qingdian Chong'
;Southeast University
China
;
_audit_update_record             
;
2025-03-03 deposited with the CCDC.	2025-04-15 downloaded from the CCDC.
;
_audit_creation_date             2025-02-18
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.02.04 svn.rd84adfe8 for OlexSys, GUI svn.r6032)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Br4 Sb, C3 H5 N2 S'
_chemical_formula_sum            'C3 H5 Br4 N2 S Sb'
_chemical_formula_weight         542.54
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
Sb Sb -0.5866 1.5461 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   7.5530(7)
_cell_length_b                   9.3446(6)
_cell_length_c                   9.6219(7)
_cell_angle_alpha                86.478(6)
_cell_angle_beta                 66.993(8)
_cell_angle_gamma                71.718(7)
_cell_volume                     592.09(9)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    1728
_cell_measurement_temperature    293
_cell_measurement_theta_max      25.3870
_cell_measurement_theta_min      2.2740
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    15.953
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.16393
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear yellowish yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    3.043
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             488
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0943
_diffrn_reflns_av_unetI/netI     0.0973
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            7105
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         2.301
_diffrn_ambient_temperature      293
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'multiwire proportional'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1618
_reflns_number_total             2065
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.058
_refine_diff_density_min         -1.514
_refine_diff_density_rms         0.246
_refine_ls_extinction_coef       0.0354(16)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     101
_refine_ls_number_reflns         2065
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0703
_refine_ls_R_factor_gt           0.0507
_refine_ls_restrained_S_all      1.003
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0412P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1119
_refine_ls_wR_factor_ref         0.1195
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups, All N(H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 N2(H2), C2(H2A), C3(H3)
2.b X=CH2 refined with riding coordinates:
 N1(H1A,H1B)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Sb1 Sb 0.76000(9) 0.07628(7) 0.89528(7) 0.0280(3) Uani 1 1 d . . . . .
Br4 Br 1.16391(16) -0.06057(12) 0.77721(12) 0.0419(3) Uani 1 1 d . . . . .
Br3 Br 0.73456(16) 0.03382(13) 0.64775(12) 0.0450(4) Uani 1 1 d . . . . .
Br1 Br 0.31560(17) 0.23305(12) 1.03108(12) 0.0438(3) Uani 1 1 d . . . . .
Br2 Br 0.80138(18) 0.34076(12) 0.83253(13) 0.0492(4) Uani 1 1 d . . . . .
S1 S 0.2140(5) 0.5672(3) 0.5440(4) 0.0524(8) Uani 1 1 d . . . . .
N2 N 0.3125(13) 0.3319(9) 0.6746(10) 0.044(2) Uani 1 1 d . . . . .
H2 H 0.337905 0.271426 0.740404 0.053 Uiso 1 1 calc R U . . .
N1 N 0.2297(14) 0.5494(9) 0.8190(11) 0.059(3) Uani 1 1 d . . . . .
H1A H 0.252339 0.498501 0.891256 0.071 Uiso 1 1 calc R U . . .
H1B H 0.191060 0.646509 0.827554 0.071 Uiso 1 1 calc R U . . .
C1 C 0.2540(15) 0.4793(11) 0.6966(12) 0.035(2) Uani 1 1 d . . . . .
C2 C 0.2839(17) 0.3939(13) 0.4512(13) 0.051(3) Uani 1 1 d . . . . .
H2A H 0.289191 0.379771 0.354619 0.062 Uiso 1 1 calc R U . . .
C3 C 0.3292(16) 0.2830(12) 0.5378(13) 0.050(3) Uani 1 1 d . . . . .
H3 H 0.368789 0.181322 0.507587 0.060 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 Br4 2.6935(12) . ?
Sb1 Br3 2.5275(12) . ?
Sb1 Br1 2.9735(13) . ?
Sb1 Br2 2.5931(12) . ?
S1 C1 1.722(10) . ?
S1 C2 1.724(12) . ?
N2 H2 0.8600 . ?
N2 C1 1.311(11) . ?
N2 C3 1.366(12) . ?
N1 H1A 0.8600 . ?
N1 H1B 0.8600 . ?
N1 C1 1.304(12) . ?
C2 H2A 0.9300 . ?
C2 C3 1.334(14) . ?
C3 H3 0.9300 . ?

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
Br4 Sb1 Br1 178.40(4) . . ?
Br3 Sb1 Br4 91.81(4) . . ?
Br3 Sb1 Br1 89.53(4) . . ?
Br3 Sb1 Br2 93.35(4) . . ?
Br2 Sb1 Br4 92.17(4) . . ?
Br2 Sb1 Br1 86.88(4) . . ?
C1 S1 C2 90.3(5) . . ?
C1 N2 H2 123.1 . . ?
C1 N2 C3 113.9(9) . . ?
C3 N2 H2 123.1 . . ?
H1A N1 H1B 120.0 . . ?
C1 N1 H1A 120.0 . . ?
C1 N1 H1B 120.0 . . ?
N2 C1 S1 111.4(8) . . ?
N1 C1 S1 124.7(7) . . ?
N1 C1 N2 123.8(9) . . ?
S1 C2 H2A 124.9 . . ?
C3 C2 S1 110.2(9) . . ?
C3 C2 H2A 124.9 . . ?
N2 C3 H3 122.9 . . ?
C2 C3 N2 114.2(10) . . ?
C2 C3 H3 122.9 . . ?

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
S1 C2 C3 N2 -0.8(13) . . . . ?
C1 S1 C2 C3 0.9(9) . . . . ?
C1 N2 C3 C2 0.2(14) . . . . ?
C2 S1 C1 N2 -0.8(9) . . . . ?
C2 S1 C1 N1 179.3(10) . . . . ?
C3 N2 C1 S1 0.5(11) . . . . ?
C3 N2 C1 N1 -179.6(10) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_a
_database_code_depnum_ccdc_archive 'CCDC 2428436'
loop_
_audit_author_name
_audit_author_address
'Qingdian Chong'
;Southeast University
China
;
_audit_update_record             
;
2025-03-03 deposited with the CCDC.	2025-04-15 downloaded from the CCDC.
;
_audit_creation_date             2025-02-09
_audit_creation_method           
;
Olex2 1.5-alpha
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Br4 Sb, 1(C3 H5 N2 S)'
_chemical_formula_sum            'C3 H5 Br4 N2 S Sb'
_chemical_formula_weight         542.54
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
Sb Sb -0.5866 1.5461 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   13.5885(9)
_cell_length_b                   13.4694(10)
_cell_length_c                   7.5873(5)
_cell_angle_alpha                90
_cell_angle_beta                 120.686(6)
_cell_angle_gamma                90
_cell_volume                     1194.25(16)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    1771
_cell_measurement_temperature    387.9(3)
_cell_measurement_theta_max      29.1600
_cell_measurement_theta_min      3.0120
_shelx_estimated_absorpt_T_max   0.301
_shelx_estimated_absorpt_T_min   0.233
_exptl_absorpt_coefficient_mu    15.819
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.31823
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.108a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    3.017
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             976
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0366
_diffrn_reflns_av_unetI/netI     0.0445
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.794
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            3691
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.794
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.813
_diffrn_reflns_theta_min         3.025
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      387.9(3)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.794
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -15.00  11.00   0.50    5.90    --    5.04 -99.00-180.00   52
  2  ω    -62.00  71.00   0.50    5.90    --    5.04   0.00  60.00  266
  3  ω     -6.00  21.00   0.50    5.90    --   -5.19 -99.00 150.00   54
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0821796000
_diffrn_orient_matrix_UB_12      0.0022080000
_diffrn_orient_matrix_UB_13      -0.0318310000
_diffrn_orient_matrix_UB_21      -0.0117891000
_diffrn_orient_matrix_UB_22      -0.0516393000
_diffrn_orient_matrix_UB_23      0.0083794000
_diffrn_orient_matrix_UB_31      -0.0432043000
_diffrn_orient_matrix_UB_32      0.0100391000
_diffrn_orient_matrix_UB_33      0.0510359000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1023
_reflns_number_total             1491
_reflns_odcompleteness_completeness 99.69
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.108a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.108a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.108a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.570
_refine_diff_density_min         -0.744
_refine_diff_density_rms         0.105
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     154
_refine_ls_number_reflns         1491
_refine_ls_number_restraints     218
_refine_ls_R_factor_all          0.0593
_refine_ls_R_factor_gt           0.0361
_refine_ls_restrained_S_all      0.978
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0595P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0958
_refine_ls_wR_factor_ref         0.1047
_refine_special_details          ?
_olex2_refinement_description    
;
1. Restrained distances
 N2-C1
 1.43 with sigma of 0.01
 S1-C1 = S1-C3
 1.76 with sigma of 0.01
 C2-C3
 1.34 with sigma of 0.01
 N1-C1
 1.29 with sigma of 0.01
 N1-C2
 1.4 with sigma of 0.01
 N1-S1
 2.652 with sigma of 0.02
 N1-N2
 2.357 with sigma of 0.02
 S1-N2
 2.768 with sigma of 0.02
 C1-C2
 2.357 with sigma of 0.02
2. Restrained planarity
 C1, C2, C3, N1, N2, S1
 with sigma of 0.1
 S1, C3, C2, C1, N2, N1
 with sigma of 0.1
 N1A, C3A, S1A, C2A, C1A, N2A
 with sigma of 0.1
3. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 2A with sigma of 0.02 and sigma
for terminal atoms of 0.04 within 2A
S1A \\sim C3A \\sim C2A \\sim C1A \\sim N1A \\sim N2A \\sim C1 \\sim C3 \\sim
S1 \\sim C2 \\sim N1 \\sim N2: within 2A with sigma of 0.01 and sigma for
terminal atoms of 0.02 within 2A
4. Same fragment restrains
{N2A, C1A, N1A, C2A, C3A, S1A} sigma for 1-2: 0.02, 1-3: 0.02
as in
{N2, C1, N1, C2, C3, S1}
5. Others
 Sof(Br2A)=Sof(Br1A)=1-FVAR(1)
 Sof(Br1)=Sof(Br2)=FVAR(1)
 Sof(N2A)=Sof(H2AA)=Sof(H2AB)=Sof(C1A)=Sof(N1A)=Sof(H1A)=Sof(C2A)=Sof(H2AC)=
 Sof(C3A)=Sof(H3A)=Sof(S1A)=0.5*(1-FVAR(3))
 Sof(N2)=Sof(H2A)=Sof(H2B)=Sof(C1)=Sof(N1)=Sof(H1)=Sof(C2)=Sof(H2)=Sof(C3)=
 Sof(H3)=Sof(S1)=0.5*FVAR(3)
6.a Rotating group:
 N2(H2A,H2B), N2A(H2AA,H2AB)
6.b Aromatic/amide H refined with riding coordinates:
 N1(H1), C2(H2), C3(H3), N1A(H1A), C2A(H2AC), C3A(H3A)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Sb1 Sb 0.500000 0.91658(4) 0.250000 0.0648(2) Uani 1 2 d S T P . .
Br2A Br 0.3705(8) 0.8972(8) -0.1838(7) 0.0798(14) Uani 0.39(2) 1 d . U P A 2
Br1A Br 0.3573(9) 0.8076(11) 0.2805(13) 0.1148(19) Uani 0.39(2) 1 d . U P A 2
N2 N -0.1612(15) 1.1593(13) -0.290(4) 0.107(7) Uani 0.269(5) 1 d D U P B -1
H2A H -0.228264 1.128214 -0.377669 0.128 Uiso 0.269(5) 1 d R U P B -1
H2B H -0.159553 1.161835 -0.170310 0.128 Uiso 0.269(5) 1 d R U P B -1
C1 C -0.0628(13) 1.1145(9) -0.270(4) 0.088(4) Uani 0.269(5) 1 d D U P B -1
N1 N 0.0279(14) 1.1587(10) -0.242(4) 0.091(4) Uani 0.269(5) 1 d D U P B -1
H1 H 0.036833 1.222079 -0.237991 0.110 Uiso 0.269(5) 1 calc R U P B -1
C2 C 0.1111(16) 1.0884(16) -0.221(4) 0.093(4) Uani 0.269(5) 1 d D U P B -1
H2 H 0.182672 1.107815 -0.196445 0.112 Uiso 0.269(5) 1 calc R U P B -1
C3 C 0.0813(15) 0.9932(18) -0.237(4) 0.087(4) Uani 0.269(5) 1 d D U P B -1
H3 H 0.126856 0.939639 -0.227697 0.105 Uiso 0.269(5) 1 calc R U P B -1
S1 S -0.0574(8) 0.9853(6) -0.2780(15) 0.087(2) Uani 0.269(5) 1 d D U P B -1
Br1 Br 0.3805(6) 0.7746(6) 0.2770(8) 0.1120(13) Uani 0.61(2) 1 d . U P A 1
Br2 Br 0.3454(5) 0.9312(8) -0.1760(4) 0.0862(12) Uani 0.61(2) 1 d . U P A 1
N2A N 0.1237(19) 1.1945(18) -0.224(5) 0.103(6) Uani 0.231(5) 1 d D U P B -2
H2AA H 0.085466 1.233150 -0.332267 0.124 Uiso 0.231(5) 1 d R U P B -2
H2AB H 0.144301 1.231816 -0.113547 0.124 Uiso 0.231(5) 1 d R U P B -2
C1A C 0.064(2) 1.1104(16) -0.228(5) 0.089(4) Uani 0.231(5) 1 d D U P B -2
N1A N 0.099(2) 1.0200(16) -0.200(4) 0.086(4) Uani 0.231(5) 1 d D U P B -2
H1A H 0.165704 1.000695 -0.171678 0.103 Uiso 0.231(5) 1 calc R U P B -2
C2A C 0.010(3) 0.9572(15) -0.222(5) 0.091(4) Uani 0.231(5) 1 d D U P B -2
H2AC H 0.020410 0.888972 -0.203112 0.109 Uiso 0.231(5) 1 calc R U P B -2
C3A C -0.090(3) 0.9992(17) -0.271(5) 0.087(5) Uani 0.231(5) 1 d D U P B -2
H3A H -0.154742 0.966230 -0.292352 0.104 Uiso 0.231(5) 1 calc R U P B -2
S1A S -0.0763(10) 1.1260(8) -0.2897(18) 0.089(2) Uani 0.231(5) 1 d D U P B -2


_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 Br2A 2.844(5) 2_655 ?
Sb1 Br2A 2.844(5) . ?
Sb1 Br1A 2.535(7) . ?
Sb1 Br1A 2.535(7) 2_655 ?
Sb1 Br1 2.584(5) 2_655 ?
Sb1 Br1 2.584(5) . ?
Sb1 Br2 2.823(3) 2_655 ?
Sb1 Br2 2.823(3) . ?
N2 H2A 0.9104 . ?
N2 H2B 0.8996 . ?
N2 C1 1.401(9) . ?
C1 N1 1.287(9) . ?
C1 S1 1.744(9) . ?
N1 H1 0.8600 . ?
N1 C2 1.418(10) . ?
C2 H2 0.9300 . ?
C2 C3 1.332(10) . ?
C3 H3 0.9300 . ?
C3 S1 1.750(10) . ?
N2A H2AA 0.8841 . ?
N2A H2AB 0.8903 . ?
N2A C1A 1.382(17) . ?
C1A N1A 1.284(19) . ?
C1A S1A 1.731(19) . ?
N1A H1A 0.8600 . ?
N1A C2A 1.414(19) . ?
C2A H2AC 0.9300 . ?
C2A C3A 1.33(2) . ?
C3A H3A 0.9300 . ?
C3A S1A 1.73(2) . ?

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
Br1A Sb1 Br2A 83.8(3) 2_655 . ?
Br1A Sb1 Br2A 90.1(2) . . ?
Br1A Sb1 Br1A 109.2(8) 2_655 . ?
Br1A Sb1 Br2 89.3(2) 2_655 2_655 ?
Br1A Sb1 Br2 95.3(3) . 2_655 ?
Br1 Sb1 Br2A 88.93(14) 2_655 2_655 ?
Br1 Sb1 Br2A 83.3(3) . 2_655 ?
Br1 Sb1 Br1 84.5(5) . 2_655 ?
Br1 Sb1 Br2 95.3(3) . 2_655 ?
Br1 Sb1 Br2 95.3(3) 2_655 . ?
Br1 Sb1 Br2 90.68(14) 2_655 2_655 ?
Br1 Sb1 Br2 90.68(14) . . ?
Br2 Sb1 Br2A 172.32(19) . 2_655 ?
Br2 Sb1 Br2A 11.98(8) 2_655 2_655 ?
Br2 Sb1 Br2 172.0(4) . 2_655 ?
H2A N2 H2B 104.7 . . ?
C1 N2 H2A 115.3 . . ?
C1 N2 H2B 112.0 . . ?
N2 C1 S1 118.7(9) . . ?
N1 C1 N2 126.8(12) . . ?
N1 C1 S1 114.5(9) . . ?
C1 N1 H1 124.7 . . ?
C1 N1 C2 110.5(11) . . ?
C2 N1 H1 124.7 . . ?
N1 C2 H2 121.8 . . ?
C3 C2 N1 116.5(15) . . ?
C3 C2 H2 121.8 . . ?
C2 C3 H3 125.5 . . ?
C2 C3 S1 108.9(15) . . ?
S1 C3 H3 125.5 . . ?
C1 S1 C3 89.6(10) . . ?
H2AA N2A H2AB 107.2 . . ?
C1A N2A H2AA 113.8 . . ?
C1A N2A H2AB 112.4 . . ?
N2A C1A S1A 117.3(16) . . ?
N1A C1A N2A 128(2) . . ?
N1A C1A S1A 114.8(13) . . ?
C1A N1A H1A 125.4 . . ?
C1A N1A C2A 109.2(15) . . ?
C2A N1A H1A 125.4 . . ?
N1A C2A H2AC 121.2 . . ?
C3A C2A N1A 117.6(18) . . ?
C3A C2A H2AC 121.2 . . ?
C2A C3A H3A 126.0 . . ?
C2A C3A S1A 108.1(17) . . ?
S1A C3A H3A 126.0 . . ?
C3A S1A C1A 90.2(12) . . ?

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
N2 C1 N1 C2 177.7(16) . . . . ?
N2 C1 S1 C3 -178.4(13) . . . . ?
C1 N1 C2 C3 2(2) . . . . ?
N1 C1 S1 C3 0.9(15) . . . . ?
N1 C2 C3 S1 -0.9(12) . . . . ?
C2 C3 S1 C1 0.1(8) . . . . ?
S1 C1 N1 C2 -1(2) . . . . ?
N2A C1A N1A C2A -178(2) . . . . ?
N2A C1A S1A C3A 178(2) . . . . ?
C1A N1A C2A C3A 2(2) . . . . ?
N1A C1A S1A C3A 1.3(17) . . . . ?
N1A C2A C3A S1A -1(2) . . . . ?
C2A C3A S1A C1A -0.2(14) . . . . ?
S1A C1A N1A C2A -2(2) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 3.654
_oxdiff_exptl_absorpt_empirical_full_min 0.450
####################################################################### 
# 
# 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_2
_database_code_depnum_ccdc_archive 'CCDC 2428435'
loop_
_audit_author_name
_audit_author_address
'Qingdian Chong'
;Southeast University
China
;
_audit_update_record             
;
2025-03-03 deposited with the CCDC.	2025-04-15 downloaded from the CCDC.
;
_audit_creation_date             2025-02-17
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2019/3
# start Validation Reply Form
_vrf_PLAT973_2                   
;
PROBLEM: Check Calcd Positive Resid. Density on       Bi1       1.89 eA-3
RESPONSE: Bi1 is a heavy element and this alert is often found for
 molecules of this type.
;
# end Validation Reply Form
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Bi Br4, C3 H5 N2 S'
_chemical_formula_sum            'C3 H5 Bi Br4 N2 S'
_chemical_formula_weight         629.77
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C N H Br Bi'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Bi Bi -4.0111 8.9310 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.6763 1.2805 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   13.4541(4)
_cell_length_b                   13.6664(4)
_cell_length_c                   7.5122(2)
_cell_angle_alpha                90
_cell_angle_beta                 118.770(2)
_cell_angle_gamma                90
_cell_volume                     1210.76(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    2206
_cell_measurement_temperature    393.02(10)
_cell_measurement_theta_max      72.4790
_cell_measurement_theta_min      4.9450
_shelx_estimated_absorpt_T_max   0.074
_shelx_estimated_absorpt_T_min   0.056
_exptl_absorpt_coefficient_mu    45.290
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.39186
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.43.129a (Rigaku Oxford Diffraction, 2024)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    3.455
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1104
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1135
_diffrn_reflns_av_unetI/netI     0.0785
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.951
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            3823
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.951
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         74.119
_diffrn_reflns_theta_min         4.953
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      393.02(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            'HyPix-Arc 150'
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.951
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     27.00  52.00   0.50    0.05    --   51.49-120.00  11.00   50
  2  ω     31.00  57.00   0.50    0.05    --   58.53-120.00  11.00   52
  3  ω     39.00  64.00   0.50    0.05    --   86.48-120.00  11.00   50
  4  ω     66.00  95.00   0.50    0.05    --   93.63-120.00  11.00   58
  5  ω     32.00  89.00   0.50    0.05    --   86.48 -94.00   0.00  114
  6  ω     41.00  91.00   0.50    0.05    --   93.63 -94.00  30.00  100
  7  ω     68.00  93.00   0.50    0.05    --   93.63 -94.00  60.00   50
  8  ω      5.00  30.00   0.50    0.05    --   58.53 -45.00  90.00   50
  9  ω     51.00  78.00   0.50    0.05    --   93.63 -77.00 150.00   54
 10  ω     40.00  68.00   0.50    0.05    --   86.48 -77.00  60.00   56
 11  ω     -1.00  30.00   0.50    0.05    --   58.53 -45.00 -60.00   62
 12  ω     46.00  71.00   0.50    0.05    --   93.63 -77.00-120.00   50
 13  ω     -8.00  32.00   0.50    0.05    --   51.49 -45.00-180.00   80
 14  ω    101.00 149.00   0.50    0.05    --   93.63 111.00-180.00   96
 15  ω     99.00 124.00   0.50    0.05    --   86.48 120.00  95.00   50
 16  ω     90.00 136.00   0.50    0.05    --   86.48  61.00  90.00   92
 17  ω     91.00 142.00   0.50    0.05    --   93.63  61.00 150.00  102
 18  ω     88.00 141.00   0.50    0.05    --   86.48  61.00  60.00  106
 19  ω     96.00 150.00   0.50    0.05    --   93.63  61.00   0.00  108
 20  ω    -26.00  -1.00   0.50    0.05    --  -58.99  45.00  30.00   50
 21  ω    -26.00  -1.00   0.50    0.05    --  -58.99  45.00 -60.00   50
 22  ω    -48.00 -23.00   0.50    0.05    --  -77.04  61.00 -60.00   50
 23  ω    -71.00 -31.00   0.50    0.05    --  -77.04  77.00 -90.00   80
 24  ω    -48.00 -23.00   0.50    0.05    --  -77.04  61.00-180.00   50
 25  ω    -24.00   2.00   0.50    0.05    --  -58.99  45.00-120.00   52
 26  ω   -111.00 -58.00   0.50    0.05    --  -58.99 -45.00-180.00  106
 27  ω   -119.00 -90.00   0.50    0.05    --  -77.04-120.00  11.00   58
 28  ω    -97.00 -43.00   0.50    0.05    --  -77.04 120.00  95.00  108
 29  ω    -64.00 -19.00   0.50    0.05    --  -58.99 120.00  95.00   90
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix-Arc 150'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0249650000
_diffrn_orient_matrix_UB_12      -0.0667671000
_diffrn_orient_matrix_UB_13      0.1021734000
_diffrn_orient_matrix_UB_21      0.0500572000
_diffrn_orient_matrix_UB_22      -0.0896690000
_diffrn_orient_matrix_UB_23      -0.0694938000
_diffrn_orient_matrix_UB_31      0.1982717000
_diffrn_orient_matrix_UB_32      0.0142834000
_diffrn_orient_matrix_UB_33      0.0421238000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1033
_reflns_number_total             1176
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.43.129a (Rigaku OD, 2024)'
_computing_data_collection       
'CrysAlisPro system (CCD 43.129a 64-bit (release 29-06-2024))'
_computing_data_reduction        'CrysAlisPro 1.171.43.129a (Rigaku OD, 2024)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         2.327
_refine_diff_density_min         -1.703
_refine_diff_density_rms         0.348
_refine_ls_extinction_coef       0.0016(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2019/2 (Sheldrick 2019)'
_refine_ls_goodness_of_fit_ref   1.119
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     92
_refine_ls_number_reflns         1176
_refine_ls_number_restraints     63
_refine_ls_R_factor_all          0.0800
_refine_ls_R_factor_gt           0.0756
_refine_ls_restrained_S_all      1.150
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1479P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2079
_refine_ls_wR_factor_ref         0.2158
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups, All N(H,H) groups
2. Restrained distances
 N1-C3_$1
 1.8 with sigma of 0.02
 N1-C2
 1.4 with sigma of 0.01
 N2-C1
 1.43 with sigma of 0.01
 S1-C1 = S1-C3
 1.76 with sigma of 0.01
 C2-C3
 1.34 with sigma of 0.01
 N1-C1
 1.29 with sigma of 0.01
 N1-S1
 2.652 with sigma of 0.02
 N1-N2
 2.357 with sigma of 0.02
3. Restrained planarity
 C1, C2, C3, N1, N2, S1
 with sigma of 0.1
4. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 2A with sigma of 0.01 and sigma
for terminal atoms of 0.02 within 2A
Uanis(C3) = Uanis(N1)
5. Same fragment restrains
{Bi1, Br1A, Br2A} sigma for 1-2: 0.01, 1-3: 0.01
as in
{Bi1, Br1, Br2}
6. Others
 Sof(Br1A)=Sof(Br2A)=1-FVAR(1)
 Sof(Br1)=Sof(Br2)=FVAR(1)
 Fixed Sof: C1(0.5) C2(0.5) H2(0.5) C3(0.5) H3(0.5) N1(0.5) H1(0.5) N2(0.5)
 H2A(0.5) H2B(0.5) S1(0.5)
7.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), N1(H1)
7.b X=CH2 refined with riding coordinates:
 N2(H2A,H2B)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
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 0.500000 0.91490(6) 0.250000 0.0616(5) Uani 1 2 d DS T P . .
Br1 Br 0.6492(12) 0.9180(12) 0.6833(8) 0.087(2) Uani 0.57(5) 1 d D U P A 1
Br2 Br 0.3798(19) 0.7677(16) 0.2845(16) 0.116(4) Uani 0.57(5) 1 d D U P A 1
Br1A Br 0.6296(15) 0.9279(15) 0.6869(11) 0.098(3) Uani 0.43(5) 1 d D U P A 2
Br2A Br 0.344(2) 0.802(2) 0.275(3) 0.111(4) Uani 0.43(5) 1 d D U P A 2
C1 C 0.396(2) 0.6033(13) 0.719(5) 0.113(6) Uani 0.5 1 d D U P B -1
C2 C 0.571(2) 0.6299(17) 0.780(6) 0.074(5) Uani 0.5 1 d D U P B -1
H2 H 0.634160 0.667350 0.805913 0.088 Uiso 0.5 1 calc R U P B -1
C3 C 0.5681(18) 0.5332(16) 0.769(5) 0.100(5) Uani 0.5 1 d D U P B -1
H3 H 0.629324 0.495527 0.784897 0.120 Uiso 0.5 1 calc R U P B -1
N1 N 0.467(2) 0.6692(15) 0.746(6) 0.100(5) Uani 0.5 1 d D U P B -1
H1 H 0.454142 0.730797 0.744920 0.120 Uiso 0.5 1 calc R U P B -1
N2 N 0.284(2) 0.616(4) 0.687(7) 0.153(13) Uani 0.5 1 d D U P B -1
H2A H 0.258808 0.674386 0.684353 0.184 Uiso 0.5 1 calc R U P B -1
H2B H 0.241708 0.566395 0.669281 0.184 Uiso 0.5 1 calc R U P B -1
S1 S 0.4371(12) 0.4826(10) 0.723(2) 0.114(3) Uani 0.5 1 d D U P B -1


_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 2.887(5) . ?
Bi1 Br1 3.234(19) 5_676 ?
Bi1 Br1 3.23(2) 6_575 ?
Bi1 Br1 2.887(5) 2_655 ?
Bi1 Br2 2.670(5) . ?
Bi1 Br2 2.670(5) 2_655 ?
Bi1 Br1A 2.95(2) 5_676 ?
Bi1 Br1A 2.95(2) 6_575 ?
Bi1 Br1A 2.887(7) . ?
Bi1 Br1A 2.887(7) 2_655 ?
Bi1 Br2A 2.683(6) 2_655 ?
Bi1 Br2A 2.683(6) . ?
C1 N1 1.260(10) . ?
C1 N2 1.412(10) . ?
C1 S1 1.737(10) . ?
C2 H2 0.9300 . ?
C2 C3 1.323(10) . ?
C2 N1 1.397(10) . ?
C3 H3 0.9300 . ?
C3 S1 1.764(10) . ?
N1 H1 0.8600 . ?
N2 H2A 0.8600 . ?
N2 H2B 0.8600 . ?

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 Br1 178.3(6) . 2_655 ?
Br1 Bi1 Br1 90.2(5) 6_575 5_676 ?
Br1 Bi1 Br1 91.0(3) 2_655 5_676 ?
Br1 Bi1 Br1 87.8(4) . 5_676 ?
Br1 Bi1 Br1 87.8(4) 2_655 6_575 ?
Br1 Bi1 Br1 91.0(3) . 6_575 ?
Br1 Bi1 Br1A 87.2(4) . 5_676 ?
Br1 Bi1 Br1A 91.5(3) 2_655 5_676 ?
Br1 Bi1 Br1A 87.2(4) 2_655 6_575 ?
Br1 Bi1 Br1A 91.5(4) . 6_575 ?
Br2 Bi1 Br1 175.3(6) . 6_575 ?
Br2 Bi1 Br1 91.5(2) 2_655 2_655 ?
Br2 Bi1 Br1 93.8(7) . 5_676 ?
Br2 Bi1 Br1 93.8(7) 2_655 6_575 ?
Br2 Bi1 Br1 175.3(6) 2_655 5_676 ?
Br2 Bi1 Br1 91.5(2) . . ?
Br2 Bi1 Br1 89.8(4) 2_655 . ?
Br2 Bi1 Br1 89.8(4) . 2_655 ?
Br2 Bi1 Br2 82.3(14) 2_655 . ?
Br2 Bi1 Br1A 95.4(4) . 2_655 ?
Br2 Bi1 Br1A 176.4(6) . 6_575 ?
Br2 Bi1 Br1A 95.8(7) . 5_676 ?
Br2 Bi1 Br1A 95.8(7) 2_655 6_575 ?
Br2 Bi1 Br1A 176.4(6) 2_655 5_676 ?
Br2 Bi1 Br1A 89.9(6) 2_655 2_655 ?
Br2 Bi1 Br2A 96.2(14) . 2_655 ?
Br2 Bi1 Br2A 14.1(3) 2_655 2_655 ?
Br1A Bi1 Br1A 173.0(8) 2_655 . ?
Br2A Bi1 Br1A 92.9(4) 2_655 . ?
Br2A Bi1 Br1A 91.1(3) . . ?
Br2A Bi1 Br2A 110.1(15) 2_655 . ?
Bi1 Br1 Bi1 92.2(4) . 5_676 ?
Bi1 Br1A Bi1 98.5(5) . 5_676 ?
N1 C1 N2 127.1(19) . . ?
N1 C1 S1 117.6(15) . . ?
N2 C1 S1 115(2) . . ?
C3 C2 H2 124.0 . . ?
C3 C2 N1 112.1(19) . . ?
N1 C2 H2 124.0 . . ?
C2 C3 H3 123.2 . . ?
C2 C3 S1 113.6(17) . . ?
S1 C3 H3 123.2 . . ?
C1 N1 C2 111.8(16) . . ?
C1 N1 H1 124.1 . . ?
C2 N1 H1 124.1 . . ?
C1 N2 H2A 120.0 . . ?
C1 N2 H2B 120.0 . . ?
H2A N2 H2B 120.0 . . ?
C1 S1 C3 84.9(12) . . ?

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
C2 C3 S1 C1 0.6(15) . . . . ?
C3 C2 N1 C1 2(2) . . . . ?
N1 C1 S1 C3 0(2) . . . . ?
N1 C2 C3 S1 -1.3(18) . . . . ?
N2 C1 N1 C2 178.2(18) . . . . ?
N2 C1 S1 C3 -179.1(16) . . . . ?
S1 C1 N1 C2 -1(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.745
_oxdiff_exptl_absorpt_empirical_full_min 0.264
####################################################################### 
# 
# 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_1_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2428437'
loop_
_audit_author_name
_audit_author_address
'Qingdian Chong'
;Southeast University
China
;
_audit_update_record             
;
2025-03-03 deposited with the CCDC.	2025-04-15 downloaded from the CCDC.
;
_audit_creation_date             2025-03-03
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Bi Br4, C3 H5 N2 S'
_chemical_formula_sum            'C3 H5 Bi Br4 N2 S'
_chemical_formula_weight         629.77
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Bi Bi -4.1077 10.2566 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
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                   8.9986(7)
_cell_length_b                   17.8803(11)
_cell_length_c                   7.3616(7)
_cell_angle_alpha                90
_cell_angle_beta                 95.761(8)
_cell_angle_gamma                90
_cell_volume                     1178.48(16)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    7125
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      24.494
_cell_measurement_theta_min      2.275
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    28.650
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    3.550
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1104
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0739
_diffrn_reflns_av_unetI/netI     0.0786
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            7125
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        24.494
_diffrn_reflns_theta_max         24.494
_diffrn_reflns_theta_min         2.275
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'multiwire proportional'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1598
_reflns_number_total             1946
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         3.260
_refine_diff_density_min         -1.825
_refine_diff_density_rms         0.398
_refine_ls_extinction_coef       0.0088(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     77
_refine_ls_number_reflns         1946
_refine_ls_number_restraints     66
_refine_ls_R_factor_all          0.0709
_refine_ls_R_factor_gt           0.0556
_refine_ls_restrained_S_all      1.048
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0765P)²+3.8851P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1323
_refine_ls_wR_factor_ref         0.1380
_refine_special_details          ?
_olex2_refinement_description    
;
1. Restrained distances
 N1-C3
 2.5 with sigma of 0.02
 C2-C3
 1.32 with sigma of 0.02
 N1-C1
 1.38 with sigma of 0.02
 N2-C1
 1.5 with sigma of 0.02
 N1-C2
 1.5 with sigma of 0.02
 S1-C1 = S1-C3
 1.82 with sigma of 0.02
2. Rigid bond restraints
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
3. Uiso/Uaniso restraints and constraints
Uanis(C1) \\sim Ueq, Uanis(S1) \\sim Ueq, Uanis(C3) \\sim Ueq, Uanis(N1) \\sim
Ueq, Uanis(N2) \\sim Ueq, Uanis(C2) \\sim Ueq, : with sigma of 0.1 and sigma
for terminal atoms of 0.2
Uanis(C3) = Uanis(N1) = Uanis(N2)
Uanis(C3) = Uanis(C2) = Uanis(C1)
4.a Aromatic/amide H refined with riding coordinates:
 N1(H1), C3(H3), C2(H2)
4.b X=CH2 refined with riding coordinates:
 N2(H2A,H2B)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Bi1 Bi 0.09286(6) 0.45044(3) 0.25808(8) 0.0202(3) Uani 1 1 d . U . . .
Br2 Br 0.21077(18) 0.52925(10) 0.5924(2) 0.0284(4) Uani 1 1 d . U . . .
Br4 Br -0.0156(2) 0.39167(10) -0.0859(2) 0.0374(5) Uani 1 1 d . U . . .
Br3 Br 0.11481(19) 0.31181(10) 0.4015(3) 0.0368(5) Uani 1 1 d . U . . .
Br1 Br 0.3735(2) 0.46457(11) 0.1607(3) 0.0457(6) Uani 1 1 d . U . . .
S1 S 0.5348(5) 0.7776(3) 0.3266(7) 0.0384(11) Uani 1 1 d D U . . .
N1 N 0.3469(16) 0.6704(8) 0.363(2) 0.054(2) Uani 1 1 d D U . . .
H1 H 0.304639 0.627492 0.369161 0.065 Uiso 1 1 calc R U . . .
C1 C 0.4867(18) 0.6834(8) 0.327(3) 0.054(2) Uani 1 1 d D U . . .
C3 C 0.3569(16) 0.8060(9) 0.382(3) 0.054(2) Uani 1 1 d D U . . .
H3 H 0.324620 0.854616 0.399601 0.065 Uiso 1 1 calc R U . . .
C2 C 0.279(2) 0.7436(9) 0.392(3) 0.054(2) Uani 1 1 d D U . . .
H2 H 0.179908 0.746107 0.417005 0.065 Uiso 1 1 calc R U . . .
N2 N 0.5944(16) 0.6301(9) 0.281(2) 0.054(2) Uani 1 1 d D U . . .
H2A H 0.571628 0.583431 0.273537 0.065 Uiso 1 1 calc R U . . .
H2B H 0.682159 0.644678 0.259848 0.065 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 Br2 2.9399(18) . ?
Bi1 Br2 3.0681(17) 3_566 ?
Bi1 Br4 2.8235(18) . ?
Bi1 Br4 3.1437(19) 3_565 ?
Bi1 Br3 2.6938(18) . ?
Bi1 Br1 2.7054(17) . ?
S1 C1 1.740(14) . ?
S1 C3 1.765(14) . ?
N1 H1 0.8600 . ?
N1 C1 1.332(15) . ?
N1 C2 1.467(15) . ?
C1 N2 1.424(15) . ?
C3 H3 0.9300 . ?
C3 C2 1.324(15) . ?
C2 H2 0.9300 . ?
N2 H2A 0.8600 . ?
N2 H2B 0.8600 . ?

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
Br2 Bi1 Br2 84.40(5) . 3_566 ?
Br2 Bi1 Br4 82.51(5) 3_566 3_565 ?
Br2 Bi1 Br4 87.35(5) . 3_565 ?
Br4 Bi1 Br2 97.22(5) . 3_566 ?
Br4 Bi1 Br2 172.87(5) . . ?
Br4 Bi1 Br4 85.99(5) . 3_565 ?
Br3 Bi1 Br2 96.13(6) . . ?
Br3 Bi1 Br2 90.06(5) . 3_566 ?
Br3 Bi1 Br4 171.47(5) . 3_565 ?
Br3 Bi1 Br4 90.82(6) . . ?
Br3 Bi1 Br1 98.98(6) . . ?
Br1 Bi1 Br2 166.57(6) . 3_566 ?
Br1 Bi1 Br2 84.77(6) . . ?
Br1 Bi1 Br4 92.58(7) . . ?
Br1 Bi1 Br4 89.08(6) . 3_565 ?
Bi1 Br2 Bi1 95.60(5) . 3_566 ?
Bi1 Br4 Bi1 94.01(5) . 3_565 ?
C1 S1 C3 92.7(8) . . ?
C1 N1 H1 126.6 . . ?
C1 N1 C2 106.8(13) . . ?
C2 N1 H1 126.6 . . ?
N1 C1 S1 114.1(12) . . ?
N1 C1 N2 127.7(14) . . ?
N2 C1 S1 118.1(12) . . ?
S1 C3 H3 127.2 . . ?
C2 C3 S1 105.5(12) . . ?
C2 C3 H3 127.2 . . ?
N1 C2 H2 119.6 . . ?
C3 C2 N1 120.9(15) . . ?
C3 C2 H2 119.6 . . ?
C1 N2 H2A 120.0 . . ?
C1 N2 H2B 120.0 . . ?
H2A N2 H2B 120.0 . . ?

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
S1 C3 C2 N1 1(2) . . . . ?
C1 S1 C3 C2 -1.1(17) . . . . ?
C1 N1 C2 C3 -1(3) . . . . ?
C3 S1 C1 N1 0.6(17) . . . . ?
C3 S1 C1 N2 177.4(16) . . . . ?
C2 N1 C1 S1 0(2) . . . . ?
C2 N1 C1 N2 -176.4(19) . . . . ?


_olex2_submission_special_instructions 'No special instructions were received'
