# Supplementary Information (SI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2026

####################################################################### 
# 
# 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_jian
_database_code_depnum_ccdc_archive 'CCDC 2505335'
loop_
_audit_author_name
_audit_author_address
'Jian Wang'
;Wichita State University
United States of America
;
_audit_update_record             
;
2026-01-07 deposited with the CCDC.	2026-01-30 downloaded from the CCDC.
;
_audit_creation_date             2026-01-06
_audit_creation_method           
;
Olex2 1.5
(compiled 2025.07.13 svn.rb7424aed for OlexSys, GUI svn.r7314)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Bi C5 Mn N5 S5'
_chemical_formula_sum            'C5 Bi Mn N5 S5'
_chemical_formula_weight         554.32
_chemical_melting_point          ?
_chemical_oxdiff_formula         BiMn(SCN)5
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'
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'
Mn Mn 0.3368 0.7283 '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'

_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                   8.0498(5)
_cell_length_b                   9.2749(5)
_cell_length_c                   10.7779(8)
_cell_angle_alpha                72.752(6)
_cell_angle_beta                 68.422(6)
_cell_angle_gamma                87.908(5)
_cell_volume                     712.26(9)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    4153
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.2040
_cell_measurement_theta_min      2.1640
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    13.938
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.51535
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.43.143a (Rigaku Oxford Diffraction, 2024)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear orange'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    2.585
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             506
_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  0.0463
_diffrn_reflns_av_unetI/netI     0.0627
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.944
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            11871
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.944
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.553
_diffrn_reflns_theta_min         2.133
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.944
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -72.00  -9.00   0.50    6.00    --   20.00  54.00 -90.00  126
  2  ω     26.00 109.00   0.50    6.00    --   20.00  54.00 -90.00  166
  3  ω    -71.00 -41.00   0.50    6.00    --   20.00  54.00-180.00   60
  4  ω      3.00  46.00   0.50    6.00    --   20.00  54.00-180.00   86
  5  ω     85.00 110.00   0.50    6.00    --   20.00  54.00-180.00   50
  6  ω    -29.00  46.00   0.50    6.00    --   20.00  54.00 -30.00  150
  7  ω     69.00  94.00   0.50    6.00    --   20.00  54.00 -30.00   50
  8  ω    -73.00  92.00   0.50    6.00    --   20.00  54.00 120.00  330
  9  ω    -60.00  63.00   0.50    6.00    --   20.00  54.00-150.00  246
 10  ω     74.00 100.00   0.50    6.00    --   20.00  54.00-150.00   52
 11  ω    -72.00 -15.00   0.50    6.00    --   20.00  54.00   0.00  114
 12  ω     -9.00  19.00   0.50    6.00    --   20.00  54.00   0.00   56
 13  ω     79.00 104.00   0.50    6.00    --   20.00  54.00   0.00   50
 14  ω    -24.00   7.00   0.50    6.00    --   20.00  54.00 -60.00   62
 15  ω    -67.00  63.00   0.50    6.00    --   20.00  54.00  57.79  260
;
_diffrn_measurement_device       'two-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Mini II'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0652341000
_diffrn_orient_matrix_UB_12      0.0535219000
_diffrn_orient_matrix_UB_13      0.0084867000
_diffrn_orient_matrix_UB_21      -0.0281478000
_diffrn_orient_matrix_UB_22      -0.0177635000
_diffrn_orient_matrix_UB_23      -0.0492365000
_diffrn_orient_matrix_UB_31      -0.0631738000
_diffrn_orient_matrix_UB_32      -0.0572288000
_diffrn_orient_matrix_UB_33      0.0549958000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3249
_reflns_number_total             4133
_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 1.171.43.143a (Rigaku OD, 2024)'
_computing_data_collection       
'CrysAlisPro system (CCD 43.144a 64-bit (release 23-01-2025))'
_computing_data_reduction        'CrysAlisPro 1.171.43.143a (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         1.062
_refine_diff_density_min         -1.504
_refine_diff_density_rms         0.189
_refine_ls_extinction_coef       0.00065(18)
_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   1.005
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     155
_refine_ls_number_reflns         4133
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0556
_refine_ls_R_factor_gt           0.0355
_refine_ls_restrained_S_all      1.005
_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)+(0.0193P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0579
_refine_ls_wR_factor_ref         0.0621
_refine_special_details          ?
_olex2_refinement_description    
;
;
_atom_sites_solution_hydrogens   .
_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 0.09950(3) 0.13713(2) 0.78061(2) 0.02974(7) Uani 1 1 d . . . . .
Mn1 Mn 0.43099(10) 0.37562(8) 0.17339(8) 0.02931(18) Uani 1 1 d . . . . .
S3 S 0.26265(19) -0.01932(16) 0.00728(16) 0.0381(3) Uani 1 1 d . . . . .
S5 S -0.0901(2) 0.26936(19) 0.62644(16) 0.0477(4) Uani 1 1 d . . . . .
S1 S 0.5780(2) 0.71733(19) 0.39888(16) 0.0511(4) Uani 1 1 d . . . . .
S2 S 0.8266(3) 0.05655(19) 0.3804(2) 0.0606(5) Uani 1 1 d . . . . .
S4 S -0.0336(2) 0.6402(3) 0.0793(3) 0.0883(8) Uani 1 1 d . . . . .
N4 N 0.3138(6) 0.5612(5) 0.0424(4) 0.0317(10) Uani 1 1 d . . . . .
N3 N 0.3323(6) 0.2130(5) 0.1027(5) 0.0388(11) Uani 1 1 d . . . . .
N5 N 0.1897(6) 0.3298(5) 0.3627(5) 0.0428(12) Uani 1 1 d . . . . .
N1 N 0.5201(6) 0.5549(5) 0.2347(5) 0.0387(11) Uani 1 1 d . . . . .
N2 N 0.5896(6) 0.2182(6) 0.2665(5) 0.0478(13) Uani 1 1 d . . . . .
C5 C 0.0767(7) 0.3050(6) 0.4701(6) 0.0323(12) Uani 1 1 d . . . . .
C3 C 0.3015(7) 0.1183(6) 0.0646(5) 0.0320(12) Uani 1 1 d . . . . .
C4 C 0.1701(7) 0.5977(6) 0.0609(5) 0.0311(12) Uani 1 1 d . . . . .
C1 C 0.5461(7) 0.6218(5) 0.2994(5) 0.0326(12) Uani 1 1 d . . . . .
C2 C 0.6866(8) 0.1525(6) 0.3120(6) 0.0371(13) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Bi1 S3 2.9611(15) 2_556 ?
Bi1 S5 2.6676(15) . ?
Bi1 S1 2.7049(15) 2_666 ?
Bi1 S2 2.7572(15) 2_656 ?
Bi1 S4 2.8303(15) 2_566 ?
Mn1 N4 2.396(4) 2_665 ?
Mn1 N4 2.294(4) . ?
Mn1 N3 2.168(4) . ?
Mn1 N5 2.179(5) . ?
Mn1 N1 2.191(4) . ?
Mn1 N2 2.169(5) . ?
S3 C3 1.658(5) . ?
S5 C5 1.670(6) . ?
S1 C1 1.668(5) . ?
S2 C2 1.659(6) . ?
S4 C4 1.626(5) . ?
N4 C4 1.155(6) . ?
N3 C3 1.143(6) . ?
N5 C5 1.142(6) . ?
N1 C1 1.136(6) . ?
N2 C2 1.137(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
S5 Bi1 S3 81.92(4) . 2_556 ?
S5 Bi1 S1 97.33(5) . 2_666 ?
S5 Bi1 S2 84.05(5) . 2_656 ?
S5 Bi1 S4 92.26(5) . 2_566 ?
S1 Bi1 S3 171.14(4) 2_666 2_556 ?
S1 Bi1 S2 85.45(5) 2_666 2_656 ?
S1 Bi1 S4 90.76(5) 2_666 2_566 ?
S2 Bi1 S3 103.21(5) 2_656 2_556 ?
S2 Bi1 S4 174.32(6) 2_656 2_566 ?
S4 Bi1 S3 80.46(5) 2_566 2_556 ?
N4 Mn1 N4 81.94(15) . 2_665 ?
N3 Mn1 N4 88.29(16) . . ?
N3 Mn1 N4 88.47(15) . 2_665 ?
N3 Mn1 N5 91.45(17) . . ?
N3 Mn1 N1 175.07(17) . . ?
N3 Mn1 N2 94.55(17) . . ?
N5 Mn1 N4 94.20(17) . . ?
N5 Mn1 N4 176.14(16) . 2_665 ?
N5 Mn1 N1 88.71(16) . . ?
N1 Mn1 N4 86.79(15) . . ?
N1 Mn1 N4 91.05(15) . 2_665 ?
N2 Mn1 N4 169.29(18) . . ?
N2 Mn1 N4 87.81(17) . 2_665 ?
N2 Mn1 N5 96.05(18) . . ?
N2 Mn1 N1 90.33(17) . . ?
C3 S3 Bi1 99.09(18) . 2_556 ?
C5 S5 Bi1 97.03(18) . . ?
C1 S1 Bi1 98.25(18) . 2_666 ?
C2 S2 Bi1 95.06(18) . 2_656 ?
C4 S4 Bi1 105.10(17) . 2_566 ?
Mn1 N4 Mn1 98.06(15) . 2_665 ?
C4 N4 Mn1 127.9(4) . 2_665 ?
C4 N4 Mn1 132.8(4) . . ?
C3 N3 Mn1 170.7(4) . . ?
C5 N5 Mn1 171.8(5) . . ?
C1 N1 Mn1 162.4(4) . . ?
C2 N2 Mn1 170.8(5) . . ?
N5 C5 S5 179.4(5) . . ?
N3 C3 S3 178.5(5) . . ?
N4 C4 S4 175.2(4) . . ?
N1 C1 S1 178.1(5) . . ?
N2 C2 S2 179.3(6) . . ?

_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 1.811
_oxdiff_exptl_absorpt_empirical_full_min 0.695
####################################################################### 
# 
# 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_3
_database_code_depnum_ccdc_archive 'CCDC 2505336'
loop_
_audit_author_name
_audit_author_address
'Jian Wang'
;Wichita State University
United States of America
;
_audit_update_record             
;
2026-01-07 deposited with the CCDC.	2026-01-30 downloaded from the CCDC.
;
_audit_creation_date             2026-01-06
_audit_creation_method           
;
Olex2 1.5
(compiled 2025.07.13 svn.rb7424aed for OlexSys, GUI svn.r7314)
;
_shelx_SHELXL_version_number     2019/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Bi C5 Cd N5 S5'
_chemical_formula_sum            'C5 Bi Cd N5 S5'
_chemical_formula_weight         611.78
_chemical_melting_point          ?
_chemical_oxdiff_formula         BiCd(SCN)5
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'
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'
Cd Cd -0.8075 1.2024 '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'

_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                   8.1528(5)
_cell_length_b                   9.4088(7)
_cell_length_c                   10.9513(8)
_cell_angle_alpha                73.312(6)
_cell_angle_beta                 67.963(6)
_cell_angle_gamma                87.879(6)
_cell_volume                     743.51(10)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    3682
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      19.9570
_cell_measurement_theta_min      2.0930
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    13.933
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.93595
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.43.144a (Rigaku Oxford Diffraction, 2024)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear orange'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    2.733
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             552
_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  0.0737
_diffrn_reflns_av_unetI/netI     0.0728
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            16523
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_min         2.267
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -26.00  49.00   0.50   12.00    --   20.00  54.00 -40.02  150
  2  ω     69.00 108.00   0.50   12.00    --   20.00  54.00 -40.02   78
  3  ω    -73.00 -19.00   0.50   12.00    --   20.00  54.00  62.92  108
  4  ω      2.00 110.00   0.50   12.00    --   20.00  54.00  62.92  216
  5  ω    -73.00 108.00   0.50   12.00    --   20.00  54.00 120.00  362
  6  ω    -60.00  49.00   0.50   12.00    --   20.00  54.00   0.00  218
  7  ω     63.00 108.00   0.50   12.00    --   20.00  54.00   0.00   90
  8  ω    -71.00 -38.00   0.50   12.00    --   20.00  54.00 -90.00   66
  9  ω    -30.00  49.00   0.50   12.00    --   20.00  54.00 -90.00  158
 10  ω     69.00 110.00   0.50   12.00    --   20.00  54.00 -90.00   82
 11  ω    -55.00 -29.00   0.50   12.00    --   20.00  54.00  30.00   52
 12  ω     -3.00  50.00   0.50   12.00    --   20.00  54.00  30.00  106
 13  ω     85.00 110.00   0.50   12.00    --   20.00  54.00  30.00   50
 14  ω    -48.00 -23.00   0.50   12.00    --   20.00  54.00  90.00   50
 15  ω    -20.00   6.00   0.50   12.00    --   20.00  54.00  90.00   52
 16  ω     85.00 110.00   0.50   12.00    --   20.00  54.00  90.00   50
 17  ω    -68.00 -18.00   0.50   12.00    --   20.00  54.00 -60.00  100
 18  ω     30.00  58.00   0.50   12.00    --   20.00  54.00 -60.00   56
 19  ω     62.00 109.00   0.50   12.00    --   20.00  54.00 -60.00   94
 20  ω    -72.00 -40.00   0.50   12.00    --   20.00  54.00-120.00   64
 21  ω    -30.00 110.00   0.50   12.00    --   20.00  54.00-120.00  280
 22  ω    -70.00 109.00   0.50   12.00    --   20.00  54.00-174.13  358
 23  ω    -33.00  -8.00   0.50   12.00    --   20.00  54.00 162.35   50
 24  ω      4.00  43.00   0.50   12.00    --   20.00  54.00 162.35   78
 25  ω     83.00 108.00   0.50   12.00    --   20.00  54.00 162.35   50
 26  ω    -56.00 -31.00   0.50   12.00    --   20.00  54.00 -40.02   50
;
_diffrn_measurement_device       'two-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Mini II'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0125247000
_diffrn_orient_matrix_UB_12      -0.0369973000
_diffrn_orient_matrix_UB_13      0.0695044000
_diffrn_orient_matrix_UB_21      0.0928695000
_diffrn_orient_matrix_UB_22      0.0082165000
_diffrn_orient_matrix_UB_23      -0.0174240000
_diffrn_orient_matrix_UB_31      -0.0091582000
_diffrn_orient_matrix_UB_32      0.0692619000
_diffrn_orient_matrix_UB_33      0.0146024000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2205
_reflns_number_total             3020
_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 1.171.43.144a (Rigaku OD, 2024)'
_computing_data_collection       
'CrysAlisPro system (CCD 43.144a 64-bit (release 23-01-2025))'
_computing_data_reduction        'CrysAlisPro 1.171.43.144a (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  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.318
_refine_diff_density_min         -1.093
_refine_diff_density_rms         0.220
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     154
_refine_ls_number_reflns         3020
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0771
_refine_ls_R_factor_gt           0.0456
_refine_ls_restrained_S_all      1.040
_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)+(0.0373P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0816
_refine_ls_wR_factor_ref         0.0894
_refine_special_details          ?
_olex2_refinement_description    
;
;
_atom_sites_solution_hydrogens   .
_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 0.90438(5) 0.86327(4) 0.21618(4) 0.03619(14) Uani 1 1 d . . . . .
Cd1 Cd 0.57432(9) 0.62808(8) 0.82025(7) 0.0390(2) Uani 1 1 d . . . . .
S1 S 0.7360(4) 1.0194(3) 0.9987(3) 0.0469(7) Uani 1 1 d . . . . .
S5 S 1.0998(4) 0.7348(4) 0.3607(3) 0.0567(8) Uani 1 1 d . . . . .
S3 S 0.4132(4) 0.2808(4) 0.6010(3) 0.0609(9) Uani 1 1 d . . . . .
S2 S 0.1661(5) 0.9449(4) 0.6231(4) 0.0707(10) Uani 1 1 d . . . . .
S4 S 1.0350(4) 0.3565(5) 0.9243(5) 0.1002(16) Uani 1 1 d . . . . .
N4 N 0.6892(11) 0.4341(9) 0.9572(8) 0.036(2) Uani 1 1 d . . . . .
N5 N 0.8285(12) 0.6717(9) 0.6236(9) 0.048(2) Uani 1 1 d . . . . .
N3 N 0.4775(12) 0.4416(10) 0.7603(10) 0.054(3) Uani 1 1 d . . . . .
N1 N 0.6731(12) 0.7914(10) 0.8974(10) 0.056(3) Uani 1 1 d . . . . .
N2 N 0.4086(13) 0.7896(10) 0.7291(10) 0.060(3) Uani 1 1 d . . . . .
C1 C 0.7000(12) 0.8823(10) 0.9400(10) 0.035(2) Uani 1 1 d . . . . .
C3 C 0.4496(13) 0.3746(11) 0.6970(10) 0.043(3) Uani 1 1 d . . . . .
C2 C 0.3095(15) 0.8512(12) 0.6880(11) 0.044(3) Uani 1 1 d . . . . .
C5 C 0.9379(15) 0.6994(11) 0.5166(12) 0.043(3) Uani 1 1 d . . . . .
C4 C 0.8320(15) 0.4015(11) 0.9396(10) 0.041(3) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Bi1 S1 2.987(3) 2_776 ?
Bi1 S5 2.675(3) . ?
Bi1 S3 2.713(3) 2_666 ?
Bi1 S2 2.771(3) 2_676 ?
Bi1 S4 2.840(3) 2_766 ?
Cd1 N4 2.499(8) 2_667 ?
Cd1 N4 2.411(8) . ?
Cd1 N5 2.304(10) . ?
Cd1 N3 2.299(9) . ?
Cd1 N1 2.252(9) . ?
Cd1 N2 2.263(10) . ?
S1 C1 1.676(10) . ?
S5 C5 1.669(12) . ?
S3 C3 1.660(11) . ?
S2 C2 1.684(11) . ?
S4 C4 1.652(12) . ?
N4 C4 1.151(11) . ?
N5 C5 1.137(12) . ?
N3 C3 1.144(11) . ?
N1 C1 1.148(11) . ?
N2 C2 1.131(12) . ?

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
S5 Bi1 S1 81.37(8) . 2_776 ?
S5 Bi1 S3 97.40(10) . 2_666 ?
S5 Bi1 S2 84.26(9) . 2_676 ?
S5 Bi1 S4 92.45(11) . 2_766 ?
S3 Bi1 S1 171.38(8) 2_666 2_776 ?
S3 Bi1 S2 85.19(10) 2_666 2_676 ?
S3 Bi1 S4 90.79(10) 2_666 2_766 ?
S2 Bi1 S1 103.12(9) 2_676 2_776 ?
S2 Bi1 S4 174.42(13) 2_676 2_766 ?
S4 Bi1 S1 80.77(10) 2_766 2_776 ?
N4 Cd1 N4 80.9(3) . 2_667 ?
N5 Cd1 N4 94.6(3) . . ?
N5 Cd1 N4 175.5(3) . 2_667 ?
N3 Cd1 N4 86.0(3) . . ?
N3 Cd1 N4 90.3(3) . 2_667 ?
N3 Cd1 N5 89.5(3) . . ?
N1 Cd1 N4 88.0(3) . . ?
N1 Cd1 N4 87.1(3) . 2_667 ?
N1 Cd1 N5 92.6(3) . . ?
N1 Cd1 N3 173.9(3) . . ?
N1 Cd1 N2 94.8(3) . . ?
N2 Cd1 N4 167.5(3) . . ?
N2 Cd1 N4 87.1(3) . 2_667 ?
N2 Cd1 N5 97.4(3) . . ?
N2 Cd1 N3 90.6(3) . . ?
C1 S1 Bi1 98.1(3) . 2_776 ?
C5 S5 Bi1 96.9(4) . . ?
C3 S3 Bi1 98.4(4) . 2_666 ?
C2 S2 Bi1 94.6(3) . 2_676 ?
C4 S4 Bi1 103.8(3) . 2_766 ?
Cd1 N4 Cd1 99.1(3) . 2_667 ?
C4 N4 Cd1 131.2(8) . . ?
C4 N4 Cd1 127.5(8) . 2_667 ?
C5 N5 Cd1 170.1(9) . . ?
C3 N3 Cd1 162.1(9) . . ?
C1 N1 Cd1 170.2(9) . . ?
C2 N2 Cd1 169.4(9) . . ?
N1 C1 S1 178.0(10) . . ?
N3 C3 S3 178.3(10) . . ?
N2 C2 S2 178.6(12) . . ?
N5 C5 S5 178.3(10) . . ?
N4 C4 S4 176.2(9) . . ?

_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 1.178
_oxdiff_exptl_absorpt_empirical_full_min 0.880
