# 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_BzACd(SCN)2Br
_database_code_depnum_ccdc_archive 'CCDC 2454582'
loop_
_audit_author_name
_audit_author_address
'Alexander Milder'
;The Ohio State University
United States of America
;
_audit_update_record             
;
2025-05-27 deposited with the CCDC.	2026-03-23 downloaded from the CCDC.
;
_audit_creation_date             2024-11-06
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2019/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Br C2 Cd N2 S2, C7 H10 N'
_chemical_formula_sum            'C9 H10 Br Cd N3 S2'
_chemical_formula_weight         416.63
_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'
Cd Cd -0.8075 1.2024 '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      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                   5.8458(3)
_cell_length_b                   10.1305(6)
_cell_length_c                   12.1382(6)
_cell_angle_alpha                79.520(2)
_cell_angle_beta                 80.742(2)
_cell_angle_gamma                76.902(2)
_cell_volume                     683.06(6)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    3860
_cell_measurement_temperature    298
_cell_measurement_theta_max      26.47
_cell_measurement_theta_min      2.50
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    4.806
_exptl_absorpt_correction_T_max  0.0962
_exptl_absorpt_correction_T_min  0.0658
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0779 before and 0.0594 after correction.
The Ratio of minimum to maximum transmission is 0.6840.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.026
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             400
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0675
_diffrn_reflns_av_unetI/netI     0.0399
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            23247
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.401
_diffrn_reflns_theta_min         2.900
_diffrn_ambient_temperature      298
_diffrn_detector                 'Bruker Photon III area detector'
_diffrn_detector_area_resol_mean 10.5
_diffrn_detector_type            'CMOS area detector'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       'Kappa Four-Circle Diffractometer'
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'Double Bounce Multilayer Mirrors'
_diffrn_radiation_probe          X-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_xray_symbol    K-L~3~
_diffrn_source                   'Micro Focus Rotating Anode'
_diffrn_source_current           50.0
_diffrn_source_power             2.5
_diffrn_source_type              'Bruker TXS'
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2452
_reflns_number_total             3411
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.40B (Bruker, 2021)'
_computing_data_collection       'APEX3 v2021.10-0 (Bruker, 2021)'
_computing_data_reduction        'SAINT v8.40B (Bruker, 2021)'
_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 (Sheldrick, 2015)'
_refine_diff_density_max         0.395
_refine_diff_density_min         -0.460
_refine_diff_density_rms         0.090
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     146
_refine_ls_number_reflns         3411
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0595
_refine_ls_R_factor_gt           0.0330
_refine_ls_restrained_S_all      1.002
_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)+(0.0176P)²+0.6116P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0574
_refine_ls_wR_factor_ref         0.0665
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C00C(H00E,H00F)
2.b Aromatic/amide H refined with riding coordinates:
 C00B(H00D), C00D(H00G), C00E(H00H), C00F(H00I), C00G(H00J)
2.c Idealised Me refined as rotating group:
 N007(H00A,H00B,H00C)
;
_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
Cd01 Cd 0.35467(5) 0.17742(3) 0.38913(3) 0.04615(10) Uani 1 1 d . . . . .
Br02 Br 0.35700(8) 0.44164(5) 0.38752(4) 0.05664(14) Uani 1 1 d . . . . .
S003 S -0.42469(15) 0.10673(10) 0.59707(9) 0.0434(2) Uani 1 1 d . . . . .
S004 S 1.13522(19) 0.23590(13) 0.20733(10) 0.0591(3) Uani 1 1 d . . . . .
N005 N 0.0186(5) 0.1749(4) 0.5178(3) 0.0484(8) Uani 1 1 d . . . . .
N006 N 0.7244(6) 0.1368(4) 0.2942(3) 0.0523(9) Uani 1 1 d . . . . .
N007 N 0.8184(6) 0.5932(4) 0.3296(3) 0.0628(10) Uani 1 1 d . . . . .
H00A H 0.963524 0.544140 0.337112 0.075 Uiso 1 1 calc R U . . .
H00B H 0.712209 0.544080 0.364587 0.075 Uiso 1 1 calc R U . . .
H00C H 0.797366 0.669296 0.360107 0.075 Uiso 1 1 calc R U . . .
C008 C -0.1630(6) 0.1472(4) 0.5491(3) 0.0387(8) Uani 1 1 d . . . . .
C009 C 0.8949(6) 0.1767(4) 0.2596(3) 0.0395(8) Uani 1 1 d . . . . .
C00A C 0.9840(7) 0.6975(5) 0.1425(4) 0.0510(10) Uani 1 1 d . . . . .
C00B C 1.1530(8) 0.6298(5) 0.0674(4) 0.0621(12) Uani 1 1 d . . . . .
H00D H 1.147902 0.541358 0.058443 0.075 Uiso 1 1 calc R U . . .
C00C C 0.7890(8) 0.6298(5) 0.2091(4) 0.0635(12) Uani 1 1 d . . . . .
H00E H 0.637554 0.691655 0.200791 0.076 Uiso 1 1 calc R U . . .
H00F H 0.788621 0.547689 0.178720 0.076 Uiso 1 1 calc R U . . .
C00D C 1.3269(9) 0.6917(6) 0.0063(4) 0.0702(14) Uani 1 1 d . . . . .
H00G H 1.437036 0.646130 -0.045567 0.084 Uiso 1 1 calc R U . . .
C00E C 1.3411(10) 0.8198(6) 0.0207(5) 0.0798(16) Uani 1 1 d . . . . .
H00H H 1.460839 0.861719 -0.020529 0.096 Uiso 1 1 calc R U . . .
C00F C 0.9974(10) 0.8260(6) 0.1564(5) 0.0888(18) Uani 1 1 d . . . . .
H00I H 0.885418 0.873434 0.206469 0.107 Uiso 1 1 calc R U . . .
C00G C 1.1791(12) 0.8848(6) 0.0954(5) 0.103(2) Uani 1 1 d . . . . .
H00J H 1.189835 0.971685 0.106152 0.124 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
Cd01 Br02 2.6763(6) . ?
Cd01 S003 2.7918(11) 2_556 ?
Cd01 S003 2.9186(11) 1_655 ?
Cd01 S004 2.6376(12) 1_455 ?
Cd01 N005 2.307(3) . ?
Cd01 N006 2.267(3) . ?
S003 C008 1.661(4) . ?
S004 C009 1.641(4) . ?
N005 C008 1.147(4) . ?
N006 C009 1.149(4) . ?
N007 H00A 0.8900 . ?
N007 H00B 0.8900 . ?
N007 H00C 0.8900 . ?
N007 C00C 1.471(5) . ?
C00A C00B 1.382(6) . ?
C00A C00C 1.509(6) . ?
C00A C00F 1.363(7) . ?
C00B H00D 0.9300 . ?
C00B C00D 1.361(6) . ?
C00C H00E 0.9700 . ?
C00C H00F 0.9700 . ?
C00D H00G 0.9300 . ?
C00D C00E 1.363(7) . ?
C00E H00H 0.9300 . ?
C00E C00G 1.345(8) . ?
C00F H00I 0.9300 . ?
C00F C00G 1.380(7) . ?
C00G H00J 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
Br02 Cd01 S003 89.53(2) . 1_655 ?
Br02 Cd01 S003 170.64(2) . 2_556 ?
S003 Cd01 S003 83.22(3) 2_556 1_655 ?
S004 Cd01 Br02 91.97(3) 1_455 . ?
S004 Cd01 S003 176.86(3) 1_455 1_655 ?
S004 Cd01 S003 95.57(4) 1_455 2_556 ?
N005 Cd01 Br02 95.09(9) . . ?
N005 Cd01 S003 89.63(9) . 2_556 ?
N005 Cd01 S003 81.04(9) . 1_655 ?
N005 Cd01 S004 96.08(9) . 1_455 ?
N006 Cd01 Br02 92.92(9) . . ?
N006 Cd01 S003 87.37(9) . 1_655 ?
N006 Cd01 S003 80.89(10) . 2_556 ?
N006 Cd01 S004 95.31(9) . 1_455 ?
N006 Cd01 N005 165.83(12) . . ?
Cd01 S003 Cd01 96.78(3) 2_556 1_455 ?
C008 S003 Cd01 100.03(13) . 1_455 ?
C008 S003 Cd01 106.18(13) . 2_556 ?
C009 S004 Cd01 99.44(14) . 1_655 ?
C008 N005 Cd01 152.6(3) . . ?
C009 N006 Cd01 147.4(3) . . ?
H00A N007 H00B 109.5 . . ?
H00A N007 H00C 109.5 . . ?
H00B N007 H00C 109.5 . . ?
C00C N007 H00A 109.5 . . ?
C00C N007 H00B 109.5 . . ?
C00C N007 H00C 109.5 . . ?
N005 C008 S003 178.8(4) . . ?
N006 C009 S004 178.6(4) . . ?
C00B C00A C00C 120.5(4) . . ?
C00F C00A C00B 118.9(4) . . ?
C00F C00A C00C 120.5(4) . . ?
C00A C00B H00D 119.7 . . ?
C00D C00B C00A 120.5(5) . . ?
C00D C00B H00D 119.7 . . ?
N007 C00C C00A 111.8(4) . . ?
N007 C00C H00E 109.2 . . ?
N007 C00C H00F 109.2 . . ?
C00A C00C H00E 109.2 . . ?
C00A C00C H00F 109.2 . . ?
H00E C00C H00F 107.9 . . ?
C00B C00D H00G 119.7 . . ?
C00B C00D C00E 120.5(5) . . ?
C00E C00D H00G 119.7 . . ?
C00D C00E H00H 120.5 . . ?
C00G C00E C00D 119.0(5) . . ?
C00G C00E H00H 120.5 . . ?
C00A C00F H00I 120.4 . . ?
C00A C00F C00G 119.3(5) . . ?
C00G C00F H00I 120.4 . . ?
C00E C00G C00F 121.7(6) . . ?
C00E C00G H00J 119.1 . . ?
C00F C00G H00J 119.1 . . ?

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
C00A C00B C00D C00E 1.8(8) . . . . ?
C00A C00F C00G C00E 1.3(11) . . . . ?
C00B C00A C00C N007 109.8(5) . . . . ?
C00B C00A C00F C00G -0.1(9) . . . . ?
C00B C00D C00E C00G -0.6(9) . . . . ?
C00C C00A C00B C00D 179.1(4) . . . . ?
C00C C00A C00F C00G 179.3(5) . . . . ?
C00D C00E C00G C00F -1.0(11) . . . . ?
C00F C00A C00B C00D -1.5(7) . . . . ?
C00F C00A C00C N007 -69.6(6) . . . . ?

_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_IPACd(SCN)2Cl
_database_code_depnum_ccdc_archive 'CCDC 2454586'
loop_
_audit_author_name
_audit_author_address
'Alexander Milder'
;The Ohio State University
United States of America
;
_audit_update_record             
;
2025-05-27 deposited with the CCDC.	2026-03-23 downloaded from the CCDC.
;
_audit_creation_date             2024-11-06
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2019/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C2 Cd Cl N2 S2, C5 H14 N'
_chemical_formula_sum            'C7 H14 Cd Cl N3 S2'
_chemical_formula_weight         352.18
_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'
Cd Cd -0.8075 1.2024 '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'

_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                   5.8644(2)
_cell_length_b                   9.7409(4)
_cell_length_c                   12.1164(5)
_cell_angle_alpha                79.4470(10)
_cell_angle_beta                 78.1680(10)
_cell_angle_gamma                79.1370(10)
_cell_volume                     657.74(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9982
_cell_measurement_temperature    100
_cell_measurement_theta_max      28.350
_cell_measurement_theta_min      3.595
_shelx_estimated_absorpt_T_max   0.814
_shelx_estimated_absorpt_T_min   0.565
_exptl_absorpt_coefficient_mu    2.150
_exptl_absorpt_correction_T_max  0.0962
_exptl_absorpt_correction_T_min  0.0615
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0662 before and 0.0439 after correction.
The Ratio of minimum to maximum transmission is 0.6393.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.778
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plank
_exptl_crystal_F_000             348
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0271
_diffrn_reflns_av_unetI/netI     0.0171
_diffrn_reflns_Laue_measured_fraction_full 0.975
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            31508
_diffrn_reflns_point_group_measured_fraction_full 0.975
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.365
_diffrn_reflns_theta_min         3.475
_diffrn_ambient_temperature      100
_diffrn_detector                 'Bruker Photon III area detector'
_diffrn_detector_area_resol_mean 10.5
_diffrn_detector_type            'CMOS area detector'
_diffrn_measured_fraction_theta_full 0.975
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device       'Kappa Four-Circle Diffractometer'
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'Double Bounce Multilayer Mirrors'
_diffrn_radiation_probe          X-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_xray_symbol    K-L~3~
_diffrn_source                   'Micro Focus Rotating Anode'
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_type              'Bruker TXS'
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3025
_reflns_number_total             3219
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.40B (Bruker, 2021)'
_computing_data_collection       'APEX3 v2021.10-0 (Bruker, 2021)'
_computing_data_reduction        'SAINT v8.40B (Bruker, 2021)'
_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 (Sheldrick, 2015)'
_refine_diff_density_max         0.599
_refine_diff_density_min         -0.501
_refine_diff_density_rms         0.061
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.105
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     172
_refine_ls_number_reflns         3219
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0198
_refine_ls_R_factor_gt           0.0175
_refine_ls_restrained_S_all      1.111
_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)+(0.0153P)²+0.2530P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0414
_refine_ls_wR_factor_ref         0.0436
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C00A-C00D \\sim C00A-C1
 with sigma of 0.02
 C00D-C00E \\sim C1-C00E
 with sigma of 0.02
 C00B-C00E \\sim C00B-C00F
 with sigma of 0.02
 C00C-C00E \\sim C00C-C00F
 with sigma of 0.02
 C00D-C00E \\sim C00D-C00F
 with sigma of 0.02
 C00E-C1 \\sim C00F-C1
 with sigma of 0.02
 C00B-C00E \\sim C2-C00E
 with sigma of 0.02
 C00B-C00F \\sim C2-C00F
 with sigma of 0.02
 C00C-C00E \\sim C3-C00E
 with sigma of 0.02
 C00C-C00F \\sim C3-C00F
 with sigma of 0.02
3. Others
 Sof(C1)=Sof(H1A)=Sof(H1B)=1-FVAR(1)
 Sof(C00D)=Sof(H00L)=Sof(H00M)=FVAR(1)
 Sof(C00F)=Sof(H00O)=1-FVAR(2)
 Sof(C00E)=Sof(H00N)=FVAR(2)
 Sof(C2)=Sof(H2A)=Sof(H2B)=Sof(H2C)=1-FVAR(3)
 Sof(C00B)=Sof(H00F)=Sof(H00G)=Sof(H00H)=FVAR(3)
 Sof(C3)=Sof(H3A)=Sof(H3B)=Sof(H3C)=1-FVAR(4)
 Sof(C00C)=Sof(H00I)=Sof(H00J)=Sof(H00K)=FVAR(4)
4.a Ternary CH refined with riding coordinates:
 C00E(H00N), C00F(H00O)
4.b Secondary CH2 refined with riding coordinates:
 C00A(H00D,H00E), C00D(H00L,H00M), C1(H1A,H1B)
4.c Idealised Me refined as rotating group:
 N008(H00A,H00B,H00C), C00B(H00F,H00G,H00H), C00C(H00I,H00J,H00K), C2(H2A,H2B,
 H2C), C3(H3A,H3B,H3C)
;
_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
Cd01 Cd 0.62521(2) 0.82157(2) 0.61640(2) 0.04010(5) Uani 1 1 d . . . . .
S002 S 1.43286(6) 0.88592(4) 0.40449(3) 0.03741(8) Uani 1 1 d . . . . .
Cl1 Cl 0.63569(8) 0.55860(4) 0.61173(4) 0.04858(10) Uani 1 1 d . . . . .
S004 S -0.18968(8) 0.77110(6) 0.80352(4) 0.05265(11) Uani 1 1 d . . . . .
N005 N 0.9767(2) 0.82097(16) 0.48784(13) 0.0435(3) Uani 1 1 d . . . . .
N006 N 0.2485(3) 0.8533(2) 0.71013(14) 0.0536(4) Uani 1 1 d . . . . .
C10 C 1.1635(3) 0.84780(15) 0.45447(13) 0.0343(3) Uani 1 1 d . . . . .
N008 N 0.1606(3) 0.4249(2) 0.65826(15) 0.0582(4) Uani 1 1 d . . . . .
H00A H 0.201548 0.350502 0.618630 0.070 Uiso 1 1 calc R U . . .
H00B H 0.267333 0.485475 0.632829 0.070 Uiso 1 1 calc R U . . .
H00C H 0.014697 0.470839 0.647779 0.070 Uiso 1 1 calc R U . . .
C009 C 0.0680(3) 0.81949(17) 0.74711(13) 0.0383(3) Uani 1 1 d . . . . .
C00A C 0.1579(5) 0.3735(3) 0.7793(2) 0.0738(7) Uani 1 1 d D . . . .
H00D H 0.108275 0.451617 0.825301 0.089 Uiso 1 1 calc R U . A 1
H00E H 0.314050 0.322050 0.793608 0.089 Uiso 1 1 calc R U . A 1
C00B C -0.250(3) 0.3580(15) 0.9860(9) 0.071(2) Uani 0.53(5) 1 d . . P B 1
H00F H -0.379453 0.402394 0.945404 0.106 Uiso 0.53(5) 1 calc R U P B 1
H00G H -0.143258 0.426332 0.980918 0.106 Uiso 0.53(5) 1 calc R U P B 1
H00H H -0.313240 0.327661 1.066256 0.106 Uiso 0.53(5) 1 calc R U P B 1
C00C C -0.2620(13) 0.1141(7) 0.9550(12) 0.078(2) Uani 0.71(3) 1 d . . P B 1
H00I H -0.293818 0.079525 1.037013 0.117 Uiso 0.71(3) 1 calc R U P B 1
H00J H -0.174458 0.036751 0.914398 0.117 Uiso 0.71(3) 1 calc R U P B 1
H00K H -0.411516 0.149424 0.927719 0.117 Uiso 0.71(3) 1 calc R U P B 1
C00D C -0.0356(9) 0.2690(4) 0.8051(3) 0.0504(12) Uani 0.577(10) 1 d D . P B 1
H00L H -0.172668 0.314949 0.768586 0.060 Uiso 0.577(10) 1 calc R U P B 1
H00M H 0.033510 0.181116 0.772481 0.060 Uiso 0.577(10) 1 calc R U P B 1
C00E C -0.1167(7) 0.2329(4) 0.9333(3) 0.0492(11) Uani 0.546(7) 1 d . . P B 1
H00N H 0.026721 0.197262 0.969046 0.059 Uiso 0.546(7) 1 calc R U P B 1
C1 C 0.0778(12) 0.2403(6) 0.8433(6) 0.0619(19) Uani 0.423(10) 1 d D . P B 2
H1A H 0.141848 0.213037 0.915137 0.074 Uiso 0.423(10) 1 calc R U P B 2
H1B H 0.134749 0.162737 0.797007 0.074 Uiso 0.423(10) 1 calc R U P B 2
C00F C -0.1849(8) 0.2652(5) 0.8689(4) 0.0508(14) Uani 0.454(7) 1 d . . P B 2
H00O H -0.236605 0.309722 0.795054 0.061 Uiso 0.454(7) 1 calc R U P B 2
C2 C -0.293(4) 0.3690(17) 0.952(3) 0.087(6) Uani 0.47(5) 1 d . . P B 2
H2A H -0.245258 0.331670 1.025900 0.130 Uiso 0.47(5) 1 calc R U P B 2
H2B H -0.464882 0.382657 0.960742 0.130 Uiso 0.47(5) 1 calc R U P B 2
H2C H -0.237069 0.459771 0.922223 0.130 Uiso 0.47(5) 1 calc R U P B 2
C3 C -0.294(3) 0.1319(19) 0.906(2) 0.079(4) Uani 0.29(3) 1 d . . P B 2
H3A H -0.295216 0.089355 0.838666 0.118 Uiso 0.29(3) 1 calc R U P B 2
H3B H -0.456708 0.154942 0.945780 0.118 Uiso 0.29(3) 1 calc R U P B 2
H3C H -0.202384 0.064787 0.957175 0.118 Uiso 0.29(3) 1 calc R 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
Cd01 S002 2.9308(4) 1_455 ?
Cd01 S002 2.7757(4) 2_776 ?
Cd01 Cl1 2.5614(4) . ?
Cd01 S004 2.6382(5) 1_655 ?
Cd01 N005 2.3145(14) . ?
Cd01 N006 2.2602(15) . ?
S002 C10 1.6569(15) . ?
S004 C009 1.6429(16) . ?
N005 C10 1.149(2) . ?
N006 C009 1.146(2) . ?
N008 H00A 0.9100 . ?
N008 H00B 0.9100 . ?
N008 H00C 0.9100 . ?
N008 C00A 1.458(3) . ?
C00A H00D 0.9900 . ?
C00A H00E 0.9900 . ?
C00A C00D 1.611(4) . ?
C00A C1 1.489(6) . ?
C00B H00F 0.9800 . ?
C00B H00G 0.9800 . ?
C00B H00H 0.9800 . ?
C00B C00E 1.492(14) . ?
C00C H00I 0.9800 . ?
C00C H00J 0.9800 . ?
C00C H00K 0.9800 . ?
C00C C00E 1.517(7) . ?
C00D H00L 0.9900 . ?
C00D H00M 0.9900 . ?
C00D C00E 1.523(5) . ?
C00E H00N 1.0000 . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C1 C00F 1.490(8) . ?
C00F H00O 1.0000 . ?
C00F C2 1.52(2) . ?
C00F C3 1.511(17) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
S002 Cd01 S002 82.634(12) 2_776 1_455 ?
Cl1 Cd01 S002 88.468(13) . 1_455 ?
Cl1 Cd01 S002 170.794(14) . 2_776 ?
Cl1 Cd01 S004 93.178(16) . 1_655 ?
S004 Cd01 S002 95.786(15) 1_655 2_776 ?
S004 Cd01 S002 177.659(12) 1_655 1_455 ?
N005 Cd01 S002 81.40(4) . 1_455 ?
N005 Cd01 S002 90.25(4) . 2_776 ?
N005 Cd01 Cl1 90.76(4) . . ?
N005 Cd01 S004 96.91(4) . 1_655 ?
N006 Cd01 S002 83.10(5) . 2_776 ?
N006 Cd01 S002 87.16(4) . 1_455 ?
N006 Cd01 Cl1 94.14(5) . . ?
N006 Cd01 S004 94.38(4) . 1_655 ?
N006 Cd01 N005 167.43(6) . . ?
Cd01 S002 Cd01 97.367(12) 2_776 1_655 ?
C10 S002 Cd01 99.75(6) . 1_655 ?
C10 S002 Cd01 104.16(5) . 2_776 ?
C009 S004 Cd01 98.26(6) . 1_455 ?
C10 N005 Cd01 154.10(13) . . ?
C009 N006 Cd01 154.05(16) . . ?
N005 C10 S002 179.16(15) . . ?
H00A N008 H00B 109.5 . . ?
H00A N008 H00C 109.5 . . ?
H00B N008 H00C 109.5 . . ?
C00A N008 H00A 109.5 . . ?
C00A N008 H00B 109.5 . . ?
C00A N008 H00C 109.5 . . ?
N006 C009 S004 178.49(16) . . ?
N008 C00A H00D 111.5 . . ?
N008 C00A H00E 111.5 . . ?
N008 C00A C00D 101.1(2) . . ?
N008 C00A C1 126.1(4) . . ?
H00D C00A H00E 109.4 . . ?
C00D C00A H00D 111.5 . . ?
C00D C00A H00E 111.5 . . ?
H00F C00B H00G 109.5 . . ?
H00F C00B H00H 109.5 . . ?
H00G C00B H00H 109.5 . . ?
C00E C00B H00F 109.5 . . ?
C00E C00B H00G 109.5 . . ?
C00E C00B H00H 109.5 . . ?
H00I C00C H00J 109.5 . . ?
H00I C00C H00K 109.5 . . ?
H00J C00C H00K 109.5 . . ?
C00E C00C H00I 109.5 . . ?
C00E C00C H00J 109.5 . . ?
C00E C00C H00K 109.5 . . ?
C00A C00D H00L 109.6 . . ?
C00A C00D H00M 109.6 . . ?
H00L C00D H00M 108.1 . . ?
C00E C00D C00A 110.2(3) . . ?
C00E C00D H00L 109.6 . . ?
C00E C00D H00M 109.6 . . ?
C00B C00E C00C 111.6(7) . . ?
C00B C00E C00D 112.5(5) . . ?
C00B C00E H00N 108.0 . . ?
C00C C00E C00D 108.6(6) . . ?
C00C C00E H00N 108.0 . . ?
C00D C00E H00N 108.0 . . ?
C00A C1 H1A 110.1 . . ?
C00A C1 H1B 110.1 . . ?
C00A C1 C00F 108.1(5) . . ?
H1A C1 H1B 108.4 . . ?
C00F C1 H1A 110.1 . . ?
C00F C1 H1B 110.1 . . ?
C1 C00F H00O 105.7 . . ?
C1 C00F C2 114.9(11) . . ?
C1 C00F C3 114.2(8) . . ?
C2 C00F H00O 105.7 . . ?
C3 C00F H00O 105.7 . . ?
C3 C00F C2 109.7(11) . . ?
C00F C2 H2A 109.5 . . ?
C00F C2 H2B 109.5 . . ?
C00F C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C00F C3 H3A 109.5 . . ?
C00F C3 H3B 109.5 . . ?
C00F C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N008 C00A C00D C00E -164.8(3) . . . . ?
N008 C00A C1 C00F -78.8(5) . . . . ?
C00A C00D C00E C00B 66.4(8) . . . . ?
C00A C00D C00E C00C -169.5(4) . . . . ?
C00A C1 C00F C2 -67.0(15) . . . . ?
C00A C1 C00F C3 164.9(13) . . . . ?

_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_CPACdSCN2Br
_database_code_depnum_ccdc_archive 'CCDC 2454585'
loop_
_audit_author_name
_audit_author_address
'Alexander Milder'
;The Ohio State University
United States of America
;
_audit_update_record             
;
2025-05-27 deposited with the CCDC.	2026-03-23 downloaded from the CCDC.
;
_audit_creation_date             2025-05-27
_audit_creation_method           
;
Olex2 1.5
(compiled 2025.03.04 svn.red2d20d0 for OlexSys, GUI svn.r7188)
;
_shelx_SHELXL_version_number     2019/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Br C2 Cd N2 S2, C5 H12 N'
_chemical_formula_sum            'C7 H12 Br Cd N3 S2'
_chemical_formula_weight         394.63
_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'
Cd Cd -0.8075 1.2024 '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      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                   5.9164(6)
_cell_length_b                   9.8218(12)
_cell_length_c                   11.8747(15)
_cell_angle_alpha                99.211(4)
_cell_angle_beta                 103.298(4)
_cell_angle_gamma                98.195(4)
_cell_volume                     651.22(13)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    2463
_cell_measurement_temperature    273.15
_cell_measurement_theta_max      22.53
_cell_measurement_theta_min      3.06
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    5.034
_exptl_absorpt_correction_T_max  0.0962
_exptl_absorpt_correction_T_min  0.0648
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0806 before and 0.0713 after correction.
The Ratio of minimum to maximum transmission is 0.6736.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.013
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             380
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1278
_diffrn_reflns_av_unetI/netI     0.0652
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_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            39452
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.375
_diffrn_reflns_theta_min         3.058
_diffrn_ambient_temperature      273.15
_diffrn_detector                 'Bruker Photon III area detector'
_diffrn_detector_area_resol_mean 10.5
_diffrn_detector_type            'CMOS area detector'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       'Kappa Four-Circle Diffractometer'
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'Double Bounce Multilayer Mirrors'
_diffrn_radiation_probe          X-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_xray_symbol    K-L~3~
_diffrn_source                   'Micro Focus Rotating Anode'
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_type              'Bruker TXS'
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2044
_reflns_number_total             3249
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.40B (Bruker, 2021)'
_computing_data_collection       'APEX3 v2021.10-0 (Bruker, 2021)'
_computing_data_reduction        'SAINT v8.40B (Bruker, 2021)'
_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 (Sheldrick, 2015)'
_refine_diff_density_max         0.533
_refine_diff_density_min         -0.553
_refine_diff_density_rms         0.117
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     128
_refine_ls_number_reflns         3249
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0971
_refine_ls_R_factor_gt           0.0459
_refine_ls_restrained_S_all      1.005
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0267P)²+0.3002P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0712
_refine_ls_wR_factor_ref         0.0856
_refine_special_details          ?
_olex2_refinement_description    
;
1.a Ternary CH refined with riding coordinates:
 C10(H10)
1.b Secondary CH2 refined with riding coordinates:
 C00B(H00D,H00E), C00C(H00F,H00G), C12(H12A,H12B), C11(H11A,H11B)
1.c Idealised Me refined as rotating group:
 N008(H00A,H00B,H00C)
;
_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
Cd01 Cd 0.73248(7) 0.18052(5) 0.62974(4) 0.04474(14) Uani 1 1 d . . . . .
Br1 Br 0.74852(10) 0.45528(7) 0.63143(6) 0.0601(2) Uani 1 1 d . . . . .
S003 S 1.3506(2) 0.11408(15) 0.41243(13) 0.0432(4) Uani 1 1 d . . . . .
S004 S 0.0670(2) 0.1936(2) 0.82272(14) 0.0616(5) Uani 1 1 d . . . . .
N005 N 0.9601(7) 0.1728(5) 0.4947(4) 0.0481(12) Uani 1 1 d . . . . .
C006 C 1.1217(9) 0.1489(5) 0.4619(5) 0.0374(12) Uani 1 1 d . . . . .
N007 N 0.4443(7) 0.1610(6) 0.7248(4) 0.0552(14) Uani 1 1 d . . . . .
N008 N 0.3061(8) 0.6169(6) 0.6730(4) 0.0618(14) Uani 1 1 d . . . . .
H00A H 0.310631 0.674293 0.622303 0.074 Uiso 1 1 calc R U . . .
H00B H 0.156366 0.581814 0.668490 0.074 Uiso 1 1 calc R U . . .
H00C H 0.380793 0.547177 0.655139 0.074 Uiso 1 1 calc R U . . .
C009 C 0.2868(8) 0.1740(6) 0.7627(5) 0.0405(13) Uani 1 1 d . . . . .
C10 C 0.4246(12) 0.6966(7) 0.7955(6) 0.0647(18) Uani 1 1 d . . . . .
H10 H 0.590775 0.733962 0.802030 0.078 Uiso 1 1 calc R U . . .
C00B C 0.4066(13) 0.6060(8) 0.8843(6) 0.075(2) Uani 1 1 d . . . . .
H00D H 0.354559 0.508073 0.845464 0.090 Uiso 1 1 calc R U . . .
H00E H 0.558659 0.616333 0.940460 0.090 Uiso 1 1 calc R U . . .
C00C C 0.2312(16) 0.6543(10) 0.9449(7) 0.098(3) Uani 1 1 d . . . . .
H00F H 0.076978 0.594566 0.911204 0.118 Uiso 1 1 calc R U . A 1
H00G H 0.279551 0.653457 1.028558 0.118 Uiso 1 1 calc R U . A 1
C12 C 0.298(2) 0.8146(9) 0.8263(8) 0.120(4) Uani 1 1 d . . . . .
H12A H 0.403411 0.904411 0.841280 0.144 Uiso 1 1 calc R U . B 1
H12B H 0.162706 0.812660 0.761483 0.144 Uiso 1 1 calc R U . B 1
C11 C 0.225(2) 0.7963(12) 0.9262(11) 0.163(5) Uani 1 1 d . . . C 1
H11A H 0.065182 0.814095 0.917344 0.196 Uiso 1 1 calc R U . C 1
H11B H 0.327389 0.862789 0.994339 0.196 Uiso 1 1 calc R U . C 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
Cd01 Br1 2.6835(8) . ?
Cd01 S003 2.8075(16) 2_756 ?
Cd01 S003 2.9237(15) 1_455 ?
Cd01 S004 2.6329(16) 1_655 ?
Cd01 N005 2.319(4) . ?
Cd01 N007 2.253(4) . ?
S003 C006 1.652(5) . ?
S004 C009 1.640(5) . ?
N005 C006 1.152(6) . ?
N007 C009 1.138(6) . ?
N008 H00A 0.8900 . ?
N008 H00B 0.8900 . ?
N008 H00C 0.8900 . ?
N008 C10 1.493(8) . ?
C10 H10 0.9800 . ?
C10 C00B 1.496(9) . ?
C10 C12 1.509(9) . ?
C00B H00D 0.9700 . ?
C00B H00E 0.9700 . ?
C00B C00C 1.481(9) . ?
C00C H00F 0.9700 . ?
C00C H00G 0.9700 . ?
C00C C11 1.451(12) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C12 C11 1.382(12) . ?
C11 H11A 0.9700 . ?
C11 H11B 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
Br1 Cd01 S003 169.11(4) . 2_756 ?
Br1 Cd01 S003 89.75(3) . 1_455 ?
S003 Cd01 S003 79.37(5) 2_756 1_455 ?
S004 Cd01 Br1 100.05(5) 1_655 . ?
S004 Cd01 S003 90.83(5) 1_655 2_756 ?
S004 Cd01 S003 170.20(5) 1_655 1_455 ?
N005 Cd01 Br1 89.12(12) . . ?
N005 Cd01 S003 81.40(12) . 1_455 ?
N005 Cd01 S003 88.81(12) . 2_756 ?
N005 Cd01 S004 98.88(12) . 1_655 ?
N007 Cd01 Br1 94.76(14) . . ?
N007 Cd01 S003 85.02(14) . 2_756 ?
N007 Cd01 S003 86.01(12) . 1_455 ?
N007 Cd01 S004 92.86(12) . 1_655 ?
N007 Cd01 N005 166.81(16) . . ?
Cd01 S003 Cd01 100.63(4) 2_756 1_655 ?
C006 S003 Cd01 101.72(19) . 2_756 ?
C006 S003 Cd01 102.06(19) . 1_655 ?
C009 S004 Cd01 98.93(19) . 1_455 ?
C006 N005 Cd01 153.6(4) . . ?
N005 C006 S003 179.0(5) . . ?
C009 N007 Cd01 165.8(5) . . ?
H00A N008 H00B 109.5 . . ?
H00A N008 H00C 109.5 . . ?
H00B N008 H00C 109.5 . . ?
C10 N008 H00A 109.5 . . ?
C10 N008 H00B 109.5 . . ?
C10 N008 H00C 109.5 . . ?
N007 C009 S004 177.7(5) . . ?
N008 C10 H10 110.2 . . ?
N008 C10 C00B 111.1(6) . . ?
N008 C10 C12 109.6(6) . . ?
C00B C10 H10 110.2 . . ?
C00B C10 C12 105.3(6) . . ?
C12 C10 H10 110.2 . . ?
C10 C00B H00D 110.5 . . ?
C10 C00B H00E 110.5 . . ?
H00D C00B H00E 108.7 . . ?
C00C C00B C10 106.1(6) . . ?
C00C C00B H00D 110.5 . . ?
C00C C00B H00E 110.5 . . ?
C00B C00C H00F 110.7 . . ?
C00B C00C H00G 110.7 . . ?
H00F C00C H00G 108.8 . . ?
C11 C00C C00B 105.1(7) . . ?
C11 C00C H00F 110.7 . . ?
C11 C00C H00G 110.7 . . ?
C10 C12 H12A 110.2 . . ?
C10 C12 H12B 110.2 . . ?
H12A C12 H12B 108.5 . . ?
C11 C12 C10 107.7(7) . . ?
C11 C12 H12A 110.2 . . ?
C11 C12 H12B 110.2 . . ?
C00C C11 H11A 109.6 . . ?
C00C C11 H11B 109.6 . . ?
C12 C11 C00C 110.3(8) . . ?
C12 C11 H11A 109.6 . . ?
C12 C11 H11B 109.6 . . ?
H11A C11 H11B 108.1 . . ?

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
N008 C10 C00B C00C -106.7(7) . . . . ?
N008 C10 C12 C11 122.1(10) . . . . ?
C10 C00B C00C C11 -21.5(10) . . . . ?
C10 C12 C11 C00C -16.7(15) . . . . ?
C00B C10 C12 C11 2.5(12) . . . . ?
C00B C00C C11 C12 24.2(14) . . . . ?
C12 C10 C00B C00C 12.0(9) . . . . ?

_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_IBACd(SCN)2Cl
_database_code_depnum_ccdc_archive 'CCDC 2454583'
loop_
_audit_author_name
_audit_author_address
'Alexander Milder'
;The Ohio State University
United States of America
;
_audit_update_record             
;
2025-05-27 deposited with the CCDC.	2026-03-23 downloaded from the CCDC.
;
_audit_creation_date             2024-11-06
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2019/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C2 Cd Cl N2 S2, C4 H12 N'
_chemical_formula_sum            'C6 H12 Cd Cl N3 S2'
_chemical_formula_weight         338.16
_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'
Cd Cd -0.8075 1.2024 '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'

_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                   5.9664(3)
_cell_length_b                   9.2609(4)
_cell_length_c                   11.1509(5)
_cell_angle_alpha                87.173(2)
_cell_angle_beta                 83.075(2)
_cell_angle_gamma                79.6580(10)
_cell_volume                     601.46(5)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9915
_cell_measurement_temperature    100
_cell_measurement_theta_max      28.236
_cell_measurement_theta_min      3.494
_shelx_estimated_absorpt_T_max   0.799
_shelx_estimated_absorpt_T_min   0.539
_exptl_absorpt_coefficient_mu    2.347
_exptl_absorpt_correction_T_max  0.0962
_exptl_absorpt_correction_T_min  0.0646
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0585 before and 0.0512 after correction.
The Ratio of minimum to maximum transmission is 0.6715.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.867
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plank
_exptl_crystal_F_000             332
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0379
_diffrn_reflns_av_unetI/netI     0.0192
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            32292
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.356
_diffrn_reflns_theta_min         3.494
_diffrn_ambient_temperature      100
_diffrn_detector                 'Bruker Photon III area detector'
_diffrn_detector_area_resol_mean 10.5
_diffrn_detector_type            'CMOS area detector'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device       'Kappa Four-Circle Diffractometer'
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'Double Bounce Multilayer Mirrors'
_diffrn_radiation_probe          X-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_xray_symbol    K-L~3~
_diffrn_source                   'Micro Focus Rotating Anode'
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_type              'Bruker TXS'
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2634
_reflns_number_total             2989
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.40B (Bruker, 2021)'
_computing_data_collection       'APEX3 v2021.10-0 (Bruker, 2021)'
_computing_data_reduction        'SAINT v8.40B (Bruker, 2021)'
_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 (Sheldrick, 2015)'
_refine_diff_density_max         0.388
_refine_diff_density_min         -0.433
_refine_diff_density_rms         0.078
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.137
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     121
_refine_ls_number_reflns         2989
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0309
_refine_ls_R_factor_gt           0.0232
_refine_ls_restrained_S_all      1.137
_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)+(0.0064P)²+0.6571P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0438
_refine_ls_wR_factor_ref         0.0475
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C00A(H00D)
2.b Secondary CH2 refined with riding coordinates:
 C00B(H00E,H00F)
2.c Idealised Me refined as rotating group:
 N007(H00A,H00B,H00C), C00C(H00G,H00H,H00I), C00D(H00J,H00K,H00L)
;
_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
Cd01 Cd 0.29794(3) 0.15227(2) 0.63042(2) 0.03446(6) Uani 1 1 d . . . . .
S002 S -0.37600(10) 0.14117(7) 0.40531(6) 0.03170(13) Uani 1 1 d . . . . .
Cl1 Cl 0.29463(11) 0.42723(7) 0.61949(7) 0.04237(16) Uani 1 1 d . . . . .
S004 S 1.00721(12) 0.14790(11) 0.82789(7) 0.0531(2) Uani 1 1 d . . . . .
N005 N 0.0285(4) 0.1861(2) 0.4919(2) 0.0371(5) Uani 1 1 d . . . . .
N006 N 0.6173(4) 0.1064(3) 0.7281(2) 0.0461(6) Uani 1 1 d . . . . .
N007 N 0.7515(4) 0.5376(3) 0.6757(2) 0.0448(6) Uani 1 1 d . . . . .
H00A H 0.731888 0.617391 0.627663 0.054 Uiso 1 1 calc R U . . .
H00B H 0.680263 0.470277 0.650155 0.054 Uiso 1 1 calc R U . . .
H00C H 0.900546 0.501676 0.674055 0.054 Uiso 1 1 calc R U . . .
C008 C -0.1383(4) 0.1674(2) 0.4578(2) 0.0281(5) Uani 1 1 d . . . . .
C009 C 0.7795(4) 0.1232(3) 0.7675(2) 0.0331(5) Uani 1 1 d . . . . .
C00A C 0.7299(5) 0.7103(3) 0.8436(3) 0.0457(7) Uani 1 1 d . . . . .
H00D H 0.698804 0.788993 0.782718 0.055 Uiso 1 1 calc R U . . .
C00B C 0.6542(5) 0.5767(3) 0.8015(3) 0.0467(7) Uani 1 1 d . . . . .
H00E H 0.700081 0.494114 0.855529 0.056 Uiso 1 1 calc R U . . .
H00F H 0.488180 0.594261 0.806336 0.056 Uiso 1 1 calc R U . . .
C00C C 0.9810(5) 0.6879(4) 0.8575(3) 0.0590(9) Uani 1 1 d . . . . .
H00G H 1.017096 0.610185 0.915932 0.088 Uiso 1 1 calc R U . . .
H00H H 1.017954 0.776894 0.884151 0.088 Uiso 1 1 calc R U . . .
H00I H 1.068566 0.662355 0.781128 0.088 Uiso 1 1 calc R U . . .
C00D C 0.5880(6) 0.7606(6) 0.9615(4) 0.0969(16) Uani 1 1 d . . . . .
H00J H 0.428141 0.778345 0.950520 0.145 Uiso 1 1 calc R U . . .
H00K H 0.630026 0.849525 0.985206 0.145 Uiso 1 1 calc R U . . .
H00L H 0.616198 0.685863 1.023325 0.145 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
Cd01 S002 2.7144(6) 2_556 ?
Cd01 S002 2.9786(7) 1_655 ?
Cd01 Cl1 2.5400(7) . ?
Cd01 S004 2.6371(8) 1_455 ?
Cd01 N005 2.332(2) . ?
Cd01 N006 2.272(2) . ?
S002 C008 1.658(2) . ?
S004 C009 1.643(2) . ?
N005 C008 1.151(3) . ?
N006 C009 1.148(3) . ?
N007 H00A 0.8900 . ?
N007 H00B 0.8900 . ?
N007 H00C 0.8900 . ?
N007 C00B 1.488(4) . ?
C00A H00D 0.9800 . ?
C00A C00B 1.505(4) . ?
C00A C00C 1.501(4) . ?
C00A C00D 1.521(4) . ?
C00B H00E 0.9700 . ?
C00B H00F 0.9700 . ?
C00C H00G 0.9600 . ?
C00C H00H 0.9600 . ?
C00C H00I 0.9600 . ?
C00D H00J 0.9600 . ?
C00D H00K 0.9600 . ?
C00D H00L 0.9600 . ?

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
S002 Cd01 S002 80.52(2) 2_556 1_655 ?
Cl1 Cd01 S002 166.27(2) . 2_556 ?
Cl1 Cd01 S002 85.77(2) . 1_655 ?
Cl1 Cd01 S004 97.14(3) . 1_455 ?
S004 Cd01 S002 177.02(2) 1_455 1_655 ?
S004 Cd01 S002 96.57(3) 1_455 2_556 ?
N005 Cd01 S002 89.84(5) . 2_556 ?
N005 Cd01 S002 82.13(6) . 1_655 ?
N005 Cd01 Cl1 88.90(5) . . ?
N005 Cd01 S004 97.27(6) . 1_455 ?
N006 Cd01 S002 85.27(6) . 1_655 ?
N006 Cd01 S002 85.59(7) . 2_556 ?
N006 Cd01 Cl1 92.69(7) . . ?
N006 Cd01 S004 95.18(6) . 1_455 ?
N006 Cd01 N005 167.15(8) . . ?
Cd01 S002 Cd01 99.48(2) 2_556 1_455 ?
C008 S002 Cd01 101.67(8) . 1_455 ?
C008 S002 Cd01 103.14(8) . 2_556 ?
C009 S004 Cd01 99.56(9) . 1_655 ?
C008 N005 Cd01 153.1(2) . . ?
C009 N006 Cd01 160.9(2) . . ?
H00A N007 H00B 109.5 . . ?
H00A N007 H00C 109.5 . . ?
H00B N007 H00C 109.5 . . ?
C00B N007 H00A 109.5 . . ?
C00B N007 H00B 109.5 . . ?
C00B N007 H00C 109.5 . . ?
N005 C008 S002 178.6(2) . . ?
N006 C009 S004 178.2(2) . . ?
C00B C00A H00D 107.6 . . ?
C00B C00A C00D 109.8(3) . . ?
C00C C00A H00D 107.6 . . ?
C00C C00A C00B 113.7(3) . . ?
C00C C00A C00D 110.3(3) . . ?
C00D C00A H00D 107.6 . . ?
N007 C00B C00A 113.2(2) . . ?
N007 C00B H00E 108.9 . . ?
N007 C00B H00F 108.9 . . ?
C00A C00B H00E 108.9 . . ?
C00A C00B H00F 108.9 . . ?
H00E C00B H00F 107.8 . . ?
C00A C00C H00G 109.5 . . ?
C00A C00C H00H 109.5 . . ?
C00A C00C H00I 109.5 . . ?
H00G C00C H00H 109.5 . . ?
H00G C00C H00I 109.5 . . ?
H00H C00C H00I 109.5 . . ?
C00A C00D H00J 109.5 . . ?
C00A C00D H00K 109.5 . . ?
C00A C00D H00L 109.5 . . ?
H00J C00D H00K 109.5 . . ?
H00J C00D H00L 109.5 . . ?
H00K C00D H00L 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C00C C00A C00B N007 -67.1(3) . . . . ?
C00D C00A C00B N007 168.7(3) . . . . ?

_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_CPACd(SCN)2Cl
_database_code_depnum_ccdc_archive 'CCDC 2454584'
loop_
_audit_author_name
_audit_author_address
'Alexander Milder'
;The Ohio State University
United States of America
;
_audit_update_record             
;
2025-05-27 deposited with the CCDC.	2026-03-23 downloaded from the CCDC.
;
_audit_creation_date             2024-11-06
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2019/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C2 Cd Cl N2 S2, C5 H12 N'
_chemical_formula_sum            'C7 H12 Cd Cl N3 S2'
_chemical_formula_weight         350.17
_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'
Cd Cd -0.8075 1.2024 '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'

_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                   5.9082(4)
_cell_length_b                   10.2084(8)
_cell_length_c                   11.4671(8)
_cell_angle_alpha                113.822(2)
_cell_angle_beta                 99.670(2)
_cell_angle_gamma                90.293(2)
_cell_volume                     621.66(8)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    4118
_cell_measurement_temperature    298
_cell_measurement_theta_max      24.877
_cell_measurement_theta_min      3.510
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.274
_exptl_absorpt_correction_T_max  0.0961
_exptl_absorpt_correction_T_min  0.0687
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0683 before and 0.0639 after correction.
The Ratio of minimum to maximum transmission is 0.7149.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.871
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             344
_exptl_crystal_preparation       ?
_exptl_crystal_recrystallization_method ?
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0835
_diffrn_reflns_av_unetI/netI     0.0415
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_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            35761
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.385
_diffrn_reflns_theta_min         3.500
_diffrn_ambient_temperature      298
_diffrn_detector                 'Bruker Photon III area detector'
_diffrn_detector_area_resol_mean 10.5
_diffrn_detector_type            'CMOS area detector'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device       'Kappa Four-Circle Diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'Double Bounce Multilayer Mirrors'
_diffrn_radiation_probe          X-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_xray_symbol    K-L~3~
_diffrn_source                   'Micro Focus Rotating Anode'
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_type              'Bruker TXS'
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2308
_reflns_number_total             3107
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.40B (Bruker, 2021)'
_computing_data_collection       'APEX3 v2021.10-0 (Bruker, 2021)'
_computing_data_reduction        'SAINT v8.40B (Bruker, 2021)'
_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 (Sheldrick, 2015)'
_refine_diff_density_max         0.491
_refine_diff_density_min         -0.425
_refine_diff_density_rms         0.094
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     128
_refine_ls_number_reflns         3107
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0626
_refine_ls_R_factor_gt           0.0377
_refine_ls_restrained_S_all      1.025
_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)+(0.0259P)²+0.3863P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0663
_refine_ls_wR_factor_ref         0.0743
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C00A(H00d)
2.b Secondary CH2 refined with riding coordinates:
 C00B(H00e,H00f), C00C(H00g,H00h), C00D(H00i,H00j), C00E(H00k,H00l)
2.c Idealised Me refined as rotating group:
 N009(H00a,H00b,H00c)
;
_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
Cd01 Cd 0.31901(5) 0.45069(3) 0.31188(3) 0.04229(11) Uani 1 1 d . . . . .
S002 S -0.36562(16) 0.66895(11) 0.50285(10) 0.0410(2) Uani 1 1 d . . . . .
Cl1 Cl 0.30361(18) 0.57169(13) 0.15225(11) 0.0532(3) Uani 1 1 d . . . . .
S004 S 1.02383(17) 0.22745(13) 0.15098(11) 0.0531(3) Uani 1 1 d . . . . .
N005 N 0.0433(5) 0.5915(4) 0.4080(3) 0.0449(8) Uani 1 1 d . . . . .
N006 N 0.6184(6) 0.3268(4) 0.2364(4) 0.0556(10) Uani 1 1 d . . . . .
C007 C -0.1240(6) 0.6220(4) 0.4472(4) 0.0353(8) Uani 1 1 d . . . . .
C008 C 0.7856(6) 0.2890(4) 0.2020(4) 0.0394(9) Uani 1 1 d . . . . .
N009 N 0.8018(6) 0.6860(4) 0.1367(4) 0.0682(12) Uani 1 1 d . . . . .
H00A H 0.772356 0.638882 0.050723 0.082 Uiso 1 1 calc R U . . .
H00B H 0.684351 0.668240 0.169080 0.082 Uiso 1 1 calc R U . . .
H00C H 0.929482 0.656938 0.169141 0.082 Uiso 1 1 calc R U . . .
C00A C 0.8341(7) 0.8425(5) 0.1720(4) 0.0544(11) Uani 1 1 d . . . . .
H00D H 0.961062 0.862836 0.135130 0.065 Uiso 1 1 calc R U . . .
C00B C 0.8822(9) 0.9250(6) 0.3176(4) 0.0710(14) Uani 1 1 d . . . . .
H00E H 0.915108 0.859922 0.359605 0.085 Uiso 1 1 calc R U . . .
H00F H 1.014156 0.994252 0.344046 0.085 Uiso 1 1 calc R U . . .
C00C C 0.6151(9) 0.8961(6) 0.1240(5) 0.0759(16) Uani 1 1 d . . . . .
H00G H 0.649632 0.964179 0.088766 0.091 Uiso 1 1 calc R U . . .
H00H H 0.513786 0.816834 0.057130 0.091 Uiso 1 1 calc R U . . .
C00D C 0.5062(9) 0.9667(7) 0.2397(7) 0.092(2) Uani 1 1 d . . . . .
H00I H 0.445188 1.055226 0.240963 0.110 Uiso 1 1 calc R U . . .
H00J H 0.380881 0.903834 0.237960 0.110 Uiso 1 1 calc R U . . .
C00E C 0.6832(13) 0.9965(10) 0.3528(6) 0.140(4) Uani 1 1 d . . . . .
H00K H 0.723554 1.099205 0.396966 0.168 Uiso 1 1 calc R U . . .
H00L H 0.624583 0.965156 0.412219 0.168 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
Cd01 S002 2.8066(11) 1_655 ?
Cd01 S002 2.8256(11) 2_566 ?
Cd01 Cl1 2.5799(11) . ?
Cd01 S004 2.6686(12) 1_455 ?
Cd01 N005 2.298(3) . ?
Cd01 N006 2.265(3) . ?
S002 C007 1.656(4) . ?
S004 C008 1.646(4) . ?
N005 C007 1.147(4) . ?
N006 C008 1.137(4) . ?
N009 H00A 0.8900 . ?
N009 H00B 0.8900 . ?
N009 H00C 0.8900 . ?
N009 C00A 1.484(6) . ?
C00A H00D 0.9800 . ?
C00A C00B 1.510(6) . ?
C00A C00C 1.512(7) . ?
C00B H00E 0.9700 . ?
C00B H00F 0.9700 . ?
C00B C00E 1.417(7) . ?
C00C H00G 0.9700 . ?
C00C H00H 0.9700 . ?
C00C C00D 1.487(7) . ?
C00D H00I 0.9700 . ?
C00D H00J 0.9700 . ?
C00D C00E 1.446(8) . ?
C00E H00K 0.9700 . ?
C00E H00L 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
S002 Cd01 S002 83.81(3) 1_655 2_566 ?
Cl1 Cd01 S002 92.18(3) . 1_655 ?
Cl1 Cd01 S002 175.82(4) . 2_566 ?
Cl1 Cd01 S004 94.98(4) . 1_455 ?
S004 Cd01 S002 89.02(4) 1_455 2_566 ?
S004 Cd01 S002 172.83(4) 1_455 1_655 ?
N005 Cd01 S002 90.30(9) . 2_566 ?
N005 Cd01 S002 84.87(9) . 1_655 ?
N005 Cd01 Cl1 90.52(9) . . ?
N005 Cd01 S004 95.34(9) . 1_455 ?
N006 Cd01 S002 87.55(10) . 2_566 ?
N006 Cd01 S002 89.16(9) . 1_655 ?
N006 Cd01 Cl1 91.22(10) . . ?
N006 Cd01 S004 90.39(9) . 1_455 ?
N006 Cd01 N005 173.85(12) . . ?
Cd01 S002 Cd01 96.19(3) 1_455 2_566 ?
C007 S002 Cd01 99.24(13) . 2_566 ?
C007 S002 Cd01 100.60(14) . 1_455 ?
C008 S004 Cd01 98.84(14) . 1_655 ?
C007 N005 Cd01 159.5(3) . . ?
C008 N006 Cd01 167.2(4) . . ?
N005 C007 S002 178.8(4) . . ?
N006 C008 S004 177.6(4) . . ?
H00A N009 H00B 109.5 . . ?
H00A N009 H00C 109.5 . . ?
H00B N009 H00C 109.5 . . ?
C00A N009 H00A 109.5 . . ?
C00A N009 H00B 109.5 . . ?
C00A N009 H00C 109.5 . . ?
N009 C00A H00D 110.1 . . ?
N009 C00A C00B 110.5(4) . . ?
N009 C00A C00C 110.5(4) . . ?
C00B C00A H00D 110.1 . . ?
C00B C00A C00C 105.6(4) . . ?
C00C C00A H00D 110.1 . . ?
C00A C00B H00E 110.2 . . ?
C00A C00B H00F 110.2 . . ?
H00E C00B H00F 108.5 . . ?
C00E C00B C00A 107.4(5) . . ?
C00E C00B H00E 110.2 . . ?
C00E C00B H00F 110.2 . . ?
C00A C00C H00G 110.7 . . ?
C00A C00C H00H 110.7 . . ?
H00G C00C H00H 108.8 . . ?
C00D C00C C00A 105.5(4) . . ?
C00D C00C H00G 110.7 . . ?
C00D C00C H00H 110.7 . . ?
C00C C00D H00I 110.3 . . ?
C00C C00D H00J 110.3 . . ?
H00I C00D H00J 108.6 . . ?
C00E C00D C00C 107.1(5) . . ?
C00E C00D H00I 110.3 . . ?
C00E C00D H00J 110.3 . . ?
C00B C00E C00D 110.9(5) . . ?
C00B C00E H00K 109.4 . . ?
C00B C00E H00L 109.4 . . ?
C00D C00E H00K 109.4 . . ?
C00D C00E H00L 109.4 . . ?
H00K C00E H00L 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
N009 C00A C00B C00E -108.0(6) . . . . ?
N009 C00A C00C C00D 101.3(5) . . . . ?
C00A C00B C00E C00D -0.1(9) . . . . ?
C00A C00C C00D C00E 18.4(7) . . . . ?
C00B C00A C00C C00D -18.2(6) . . . . ?
C00C C00A C00B C00E 11.5(7) . . . . ?
C00C C00D C00E C00B -11.7(9) . . . . ?

_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_Ani2Cd(SCN)2Br2
_database_code_depnum_ccdc_archive 'CCDC 2454588'
loop_
_audit_author_name
_audit_author_address
'Alexander Milder'
;The Ohio State University
United States of America
;
_audit_update_record             
;
2025-05-27 deposited with the CCDC.	2026-03-23 downloaded from the CCDC.
;
_audit_creation_date             2024-11-06
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2019/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Br2 C2 Cd N2 S2, 2(C6 H8 N)'
_chemical_formula_sum            'C14 H16 Br2 Cd N4 S2'
_chemical_formula_weight         576.65
_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'
Cd Cd -0.8075 1.2024 '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           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   22.100(2)
_cell_length_b                   7.8037(7)
_cell_length_c                   11.0731(8)
_cell_angle_alpha                90
_cell_angle_beta                 94.037(5)
_cell_angle_gamma                90
_cell_volume                     1905.0(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9077
_cell_measurement_temperature    298
_cell_measurement_theta_max      28.07
_cell_measurement_theta_min      3.29
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    5.563
_exptl_absorpt_correction_T_max  0.0962
_exptl_absorpt_correction_T_min  0.0619
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0681 before and 0.0447 after correction.
The Ratio of minimum to maximum transmission is 0.6435.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.011
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plank
_exptl_crystal_F_000             1112
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0356
_diffrn_reflns_av_unetI/netI     0.0137
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            53331
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.411
_diffrn_reflns_theta_min         3.689
_diffrn_ambient_temperature      298
_diffrn_detector                 'Bruker Photon III area detector'
_diffrn_detector_area_resol_mean 10.5
_diffrn_detector_type            'CMOS area detector'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device       'Kappa Four-Circle Diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'Double Bounce Multilayer Mirrors'
_diffrn_radiation_probe          X-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_xray_symbol    K-L~3~
_diffrn_source                   'Micro Focus Rotating Anode'
_diffrn_source_current           0.0
_diffrn_source_power             0.0
_diffrn_source_type              'Bruker TXS'
_diffrn_source_voltage           0.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2060
_reflns_number_total             2386
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.40B (Bruker, 2021)'
_computing_data_collection       'APEX3 v2021.10-0 (Bruker, 2021)'
_computing_data_reduction        'SAINT v8.40B (Bruker, 2021)'
_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 (Sheldrick, 2015)'
_refine_diff_density_max         0.565
_refine_diff_density_min         -0.951
_refine_diff_density_rms         0.059
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     106
_refine_ls_number_reflns         2386
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0252
_refine_ls_R_factor_gt           0.0192
_refine_ls_restrained_S_all      1.047
_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)+(0.0182P)²+2.6994P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0451
_refine_ls_wR_factor_ref         0.0482
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C008(H008), C009(H009), C00A(H00D), C00B(H00E), C00C(H00F)
2.b Idealised Me refined as rotating group:
 N004(H00A,H00B,H00C)
;
_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
Cd01 Cd 0.500000 0.37568(3) 0.250000 0.03534(6) Uani 1 2 d S T P . .
Br02 Br 0.55598(2) 0.13312(3) 0.12603(2) 0.05513(8) Uani 1 1 d . . . . .
S003 S 0.40249(2) 0.60701(9) 0.58608(5) 0.05161(15) Uani 1 1 d . . . . .
N004 N 0.41011(8) 0.8561(2) 0.15866(16) 0.0446(4) Uani 1 1 d . . . . .
H00A H 0.424451 0.861277 0.085630 0.054 Uiso 1 1 calc R U . . .
H00B H 0.420774 0.756773 0.193508 0.054 Uiso 1 1 calc R U . . .
H00C H 0.425359 0.942034 0.204014 0.054 Uiso 1 1 calc R U . . .
N005 N 0.45564(9) 0.5996(3) 0.36423(16) 0.0501(5) Uani 1 1 d . . . . .
C006 C 0.43481(9) 0.6017(3) 0.45678(18) 0.0400(4) Uani 1 1 d . . . . .
C007 C 0.34339(9) 0.8695(3) 0.14675(18) 0.0388(4) Uani 1 1 d . . . . .
C008 C 0.31010(10) 0.7825(3) 0.2265(2) 0.0517(5) Uani 1 1 d . . . . .
H008 H 0.329234 0.716873 0.288053 0.062 Uiso 1 1 calc R U . . .
C009 C 0.31621(10) 0.9690(3) 0.0560(2) 0.0463(5) Uani 1 1 d . . . . .
H009 H 0.339516 1.028484 0.003170 0.056 Uiso 1 1 calc R U . . .
C00A C 0.21948(11) 0.8915(3) 0.1229(2) 0.0527(6) Uani 1 1 d . . . . .
H00D H 0.177378 0.898145 0.114416 0.063 Uiso 1 1 calc R U . . .
C00B C 0.25371(11) 0.9792(3) 0.0446(2) 0.0526(6) Uani 1 1 d . . . . .
H00E H 0.234671 1.045807 -0.016466 0.063 Uiso 1 1 calc R U . . .
C00C C 0.24744(11) 0.7939(4) 0.2140(2) 0.0579(6) Uani 1 1 d . . . . .
H00F H 0.224189 0.735273 0.267359 0.069 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
Cd01 Br02 2.6901(3) 2_655 ?
Cd01 Br02 2.6901(3) . ?
Cd01 S003 2.7215(6) 5_666 ?
Cd01 S003 2.7215(6) 6_565 ?
Cd01 N005 2.4063(19) 2_655 ?
Cd01 N005 2.4063(19) . ?
S003 C006 1.645(2) . ?
N004 H00A 0.8900 . ?
N004 H00B 0.8900 . ?
N004 H00C 0.8900 . ?
N004 C007 1.475(3) . ?
N005 C006 1.153(3) . ?
C007 C008 1.369(3) . ?
C007 C009 1.374(3) . ?
C008 H008 0.9300 . ?
C008 C00C 1.385(3) . ?
C009 H009 0.9300 . ?
C009 C00B 1.381(3) . ?
C00A H00D 0.9300 . ?
C00A C00B 1.373(4) . ?
C00A C00C 1.375(4) . ?
C00B H00E 0.9300 . ?
C00C H00F 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
Br02 Cd01 Br02 90.564(14) 2_655 . ?
Br02 Cd01 S003 90.241(16) . 5_666 ?
Br02 Cd01 S003 90.242(15) 2_655 6_565 ?
Br02 Cd01 S003 93.763(16) . 6_565 ?
Br02 Cd01 S003 93.762(16) 2_655 5_666 ?
S003 Cd01 S003 174.31(3) 5_666 6_565 ?
N005 Cd01 Br02 91.36(5) . 2_655 ?
N005 Cd01 Br02 91.36(5) 2_655 . ?
N005 Cd01 Br02 176.66(5) 2_655 2_655 ?
N005 Cd01 Br02 176.66(5) . . ?
N005 Cd01 S003 88.96(5) 2_655 5_666 ?
N005 Cd01 S003 86.91(5) 2_655 6_565 ?
N005 Cd01 S003 88.95(5) . 6_565 ?
N005 Cd01 S003 86.91(5) . 5_666 ?
N005 Cd01 N005 86.84(10) 2_655 . ?
C006 S003 Cd01 102.11(7) . 5_666 ?
H00A N004 H00B 109.5 . . ?
H00A N004 H00C 109.5 . . ?
H00B N004 H00C 109.5 . . ?
C007 N004 H00A 109.5 . . ?
C007 N004 H00B 109.5 . . ?
C007 N004 H00C 109.5 . . ?
C006 N005 Cd01 132.86(17) . . ?
N005 C006 S003 177.70(19) . . ?
C008 C007 N004 119.11(19) . . ?
C008 C007 C009 121.7(2) . . ?
C009 C007 N004 119.23(19) . . ?
C007 C008 H008 120.6 . . ?
C007 C008 C00C 118.9(2) . . ?
C00C C008 H008 120.6 . . ?
C007 C009 H009 120.6 . . ?
C007 C009 C00B 118.8(2) . . ?
C00B C009 H009 120.6 . . ?
C00B C00A H00D 120.0 . . ?
C00B C00A C00C 120.0(2) . . ?
C00C C00A H00D 120.0 . . ?
C009 C00B H00E 119.8 . . ?
C00A C00B C009 120.4(2) . . ?
C00A C00B H00E 119.8 . . ?
C008 C00C H00F 119.9 . . ?
C00A C00C C008 120.2(2) . . ?
C00A C00C H00F 119.9 . . ?

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
N004 C007 C008 C00C -179.2(2) . . . . ?
N004 C007 C009 C00B 179.2(2) . . . . ?
C007 C008 C00C C00A -0.2(4) . . . . ?
C007 C009 C00B C00A 0.1(4) . . . . ?
C008 C007 C009 C00B -0.8(3) . . . . ?
C009 C007 C008 C00C 0.8(4) . . . . ?
C00B C00A C00C C008 -0.5(4) . . . . ?
C00C C00A C00B C009 0.5(4) . . . . ?

_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_BzA2Cd3(SCN)6Cl2
_database_code_depnum_ccdc_archive 'CCDC 2454587'
loop_
_audit_author_name
_audit_author_address
'Alexander Milder'
;The Ohio State University
United States of America
;
_audit_update_record             
;
2025-05-27 deposited with the CCDC.	2026-03-23 downloaded from the CCDC.
;
_audit_creation_date             2024-11-15
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2019/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C6 Cd3 Cl2 N6 S6, 2(C7 H10 N)'
_chemical_formula_sum            'C20 H20 Cd3 Cl2 N8 S6'
_chemical_formula_weight         972.90
_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'
Cd Cd -0.8075 1.2024 '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'

_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/n 1'
_space_group_name_Hall           '-P 2yn'
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                   12.7917(17)
_cell_length_b                   5.8894(7)
_cell_length_c                   21.896(3)
_cell_angle_alpha                90
_cell_angle_beta                 101.592(4)
_cell_angle_gamma                90
_cell_volume                     1615.9(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9968
_cell_measurement_temperature    298
_cell_measurement_theta_max      26.477
_cell_measurement_theta_min      2.983
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.536
_exptl_absorpt_correction_T_max  0.2602
_exptl_absorpt_correction_T_min  0.1341
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1713 before and 0.0917 after correction.
The Ratio of minimum to maximum transmission is 0.5154.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.000
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             940
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.04
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0832
_diffrn_reflns_av_unetI/netI     0.0323
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            56748
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.594
_diffrn_reflns_theta_min         2.983
_diffrn_ambient_temperature      298
_diffrn_detector                 'Bruker Photon III area detector'
_diffrn_detector_area_resol_mean 10.5
_diffrn_detector_type            'CMOS area detector'
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device       'Kappa Four-Circle Diffractometer'
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'Double Bounce Multilayer Mirrors'
_diffrn_radiation_probe          X-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_xray_symbol    K-L~3~
_diffrn_source                   'Micro Focus Rotating Anode'
_diffrn_source_current           50.0
_diffrn_source_power             2.5
_diffrn_source_type              'Bruker TXS'
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2662
_reflns_number_total             3379
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.40B (Bruker, 2021)'
_computing_data_collection       'APEX3 v2021.10-0 (Bruker, 2021)'
_computing_data_reduction        'SAINT v8.40B (Bruker, 2021)'
_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 (Sheldrick, 2015)'
_refine_diff_density_max         0.453
_refine_diff_density_min         -0.532
_refine_diff_density_rms         0.099
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     179
_refine_ls_number_reflns         3379
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0431
_refine_ls_R_factor_gt           0.0296
_refine_ls_restrained_S_all      1.067
_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)+(0.0293P)²+1.5485P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0702
_refine_ls_wR_factor_ref         0.0772
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C00I(H00D,H00E)
2.b Aromatic/amide H refined with riding coordinates:
 C00F(H00F), C00G(H00G), C00H(H00H), C00J(H00J), C00K(H00K)
2.c Idealised Me refined as rotating group:
 N00D(H00A,H00B,H00C)
;
_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
Cd01 Cd 0.000000 0.000000 0.500000 0.04452(12) Uani 1 2 d S . P . .
Cd02 Cd 0.24089(2) 0.74717(4) 0.41001(2) 0.04535(10) Uani 1 1 d . . . . .
S003 S -0.01338(7) -0.74917(13) 0.60469(4) 0.0407(2) Uani 1 1 d . . . . .
S004 S 0.21878(7) 0.01258(14) 0.52139(4) 0.0402(2) Uani 1 1 d . . . . .
Cl00 Cl 0.44288(8) 0.77470(16) 0.43901(5) 0.0549(2) Uani 1 1 d . . . . .
S006 S 0.22949(10) 1.50668(16) 0.30711(5) 0.0577(3) Uani 1 1 d . . . . .
N007 N 0.2472(3) 0.4556(5) 0.48090(16) 0.0483(8) Uani 1 1 d . . . . .
N008 N 0.0179(2) -0.3118(5) 0.56112(15) 0.0450(7) Uani 1 1 d . . . . .
N009 N 0.2172(3) 1.0787(5) 0.35913(15) 0.0524(8) Uani 1 1 d . . . . .
C00A C 0.5798(3) 1.4125(7) 0.32001(18) 0.0502(9) Uani 1 1 d . . . . .
C00B C 0.0045(3) -0.4915(5) 0.57853(16) 0.0370(7) Uani 1 1 d . . . . .
C00C C 0.2213(3) 1.2553(6) 0.33817(16) 0.0393(7) Uani 1 1 d . . . . .
N00D N 0.5149(4) 1.2698(6) 0.4112(2) 0.0845(14) Uani 1 1 d . . . . .
H00A H 0.461787 1.370097 0.405970 0.101 Uiso 1 1 calc R U . . .
H00B H 0.572432 1.329415 0.435587 0.101 Uiso 1 1 calc R U . . .
H00C H 0.495539 1.144887 0.428992 0.101 Uiso 1 1 calc R U . . .
C00E C 0.2358(3) 0.2740(6) 0.49687(16) 0.0381(7) Uani 1 1 d . . . . .
C00F C 0.5202(4) 1.5005(8) 0.2668(2) 0.0672(12) Uani 1 1 d . . . . .
H00F H 0.455043 1.434203 0.249505 0.081 Uiso 1 1 calc R U . . .
C00G C 0.6764(4) 1.5134(9) 0.3454(2) 0.0695(13) Uani 1 1 d . . . . .
H00G H 0.718747 1.455191 0.381521 0.083 Uiso 1 1 calc R U . . .
C00H C 0.7097(4) 1.7014(10) 0.3166(3) 0.0846(17) Uani 1 1 d . . . . .
H00H H 0.774221 1.770459 0.333894 0.102 Uiso 1 1 calc R U . . .
C00I C 0.5392(4) 1.2123(8) 0.3508(2) 0.0704(13) Uani 1 1 d . . . . .
H00D H 0.475343 1.154200 0.323777 0.085 Uiso 1 1 calc R U . . .
H00E H 0.592604 1.092967 0.356355 0.085 Uiso 1 1 calc R U . . .
C00J C 0.6494(5) 1.7865(9) 0.2634(3) 0.0841(16) Uani 1 1 d . . . . .
H00J H 0.672525 1.912722 0.244337 0.101 Uiso 1 1 calc R U . . .
C00K C 0.5547(5) 1.6856(10) 0.2383(3) 0.0858(16) Uani 1 1 d . . . . .
H00K H 0.513297 1.742257 0.201638 0.103 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
Cd01 S003 2.7612(10) 3_546 ?
Cd01 S003 2.7612(10) 1_565 ?
Cd01 S004 2.7440(9) . ?
Cd01 S004 2.7441(9) 3_556 ?
Cd01 N008 2.257(3) 3_556 ?
Cd01 N008 2.257(3) . ?
Cd02 S003 2.8632(10) 3_556 ?
Cd02 S004 2.9579(10) 1_565 ?
Cd02 Cl00 2.5389(11) . ?
Cd02 S006 2.6403(11) 1_545 ?
Cd02 N007 2.305(3) . ?
Cd02 N009 2.238(3) . ?
S003 C00B 1.654(3) . ?
S004 C00E 1.659(3) . ?
S006 C00C 1.641(4) . ?
N007 C00E 1.144(4) . ?
N008 C00B 1.149(4) . ?
N009 C00C 1.143(4) . ?
C00A C00F 1.359(6) . ?
C00A C00G 1.384(6) . ?
C00A C00I 1.501(6) . ?
N00D H00A 0.8900 . ?
N00D H00B 0.8900 . ?
N00D H00C 0.8900 . ?
N00D C00I 1.459(5) . ?
C00F H00F 0.9300 . ?
C00F C00K 1.373(7) . ?
C00G H00G 0.9300 . ?
C00G C00H 1.383(7) . ?
C00H H00H 0.9300 . ?
C00H C00J 1.356(8) . ?
C00I H00D 0.9700 . ?
C00I H00E 0.9700 . ?
C00J H00J 0.9300 . ?
C00J C00K 1.362(8) . ?
C00K H00K 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
S003 Cd01 S003 180.0 1_565 3_546 ?
S004 Cd01 S003 94.30(3) 3_556 3_546 ?
S004 Cd01 S003 94.30(3) . 1_565 ?
S004 Cd01 S003 85.70(3) . 3_546 ?
S004 Cd01 S003 85.70(3) 3_556 1_565 ?
S004 Cd01 S004 180.0 . 3_556 ?
N008 Cd01 S003 92.36(8) . 3_546 ?
N008 Cd01 S003 87.64(8) . 1_565 ?
N008 Cd01 S003 92.36(8) 3_556 1_565 ?
N008 Cd01 S003 87.64(8) 3_556 3_546 ?
N008 Cd01 S004 86.70(8) . . ?
N008 Cd01 S004 86.70(8) 3_556 3_556 ?
N008 Cd01 S004 93.30(8) . 3_556 ?
N008 Cd01 S004 93.30(8) 3_556 . ?
N008 Cd01 N008 180.0 . 3_556 ?
S003 Cd02 S004 80.04(3) 3_556 1_565 ?
Cl00 Cd02 S003 171.20(3) . 3_556 ?
Cl00 Cd02 S004 91.21(3) . 1_565 ?
Cl00 Cd02 S006 97.28(4) . 1_545 ?
S006 Cd02 S003 91.47(3) 1_545 3_556 ?
S006 Cd02 S004 171.51(3) 1_545 1_565 ?
N007 Cd02 S003 88.62(8) . 3_556 ?
N007 Cd02 S004 80.48(8) . 1_565 ?
N007 Cd02 Cl00 89.02(8) . . ?
N007 Cd02 S006 99.41(8) . 1_545 ?
N009 Cd02 S003 84.71(9) . 3_556 ?
N009 Cd02 S004 85.62(9) . 1_565 ?
N009 Cd02 Cl00 95.61(9) . . ?
N009 Cd02 S006 93.70(9) . 1_545 ?
N009 Cd02 N007 165.44(12) . . ?
Cd01 S003 Cd02 98.05(3) 1_545 3_556 ?
C00B S003 Cd01 99.63(12) . 1_545 ?
C00B S003 Cd02 99.54(12) . 3_556 ?
Cd01 S004 Cd02 96.21(3) . 1_545 ?
C00E S004 Cd01 99.52(12) . . ?
C00E S004 Cd02 100.55(12) . 1_545 ?
C00C S006 Cd02 97.32(12) . 1_565 ?
C00E N007 Cd02 155.9(3) . . ?
C00B N008 Cd01 160.4(3) . . ?
C00C N009 Cd02 169.1(3) . . ?
C00F C00A C00G 118.8(4) . . ?
C00F C00A C00I 120.0(4) . . ?
C00G C00A C00I 121.2(4) . . ?
N008 C00B S003 179.1(4) . . ?
N009 C00C S006 178.5(4) . . ?
H00A N00D H00B 109.5 . . ?
H00A N00D H00C 109.5 . . ?
H00B N00D H00C 109.5 . . ?
C00I N00D H00A 109.5 . . ?
C00I N00D H00B 109.5 . . ?
C00I N00D H00C 109.5 . . ?
N007 C00E S004 178.8(4) . . ?
C00A C00F H00F 119.4 . . ?
C00A C00F C00K 121.1(5) . . ?
C00K C00F H00F 119.4 . . ?
C00A C00G H00G 120.2 . . ?
C00H C00G C00A 119.5(5) . . ?
C00H C00G H00G 120.2 . . ?
C00G C00H H00H 119.6 . . ?
C00J C00H C00G 120.9(5) . . ?
C00J C00H H00H 119.6 . . ?
C00A C00I H00D 109.1 . . ?
C00A C00I H00E 109.1 . . ?
N00D C00I C00A 112.4(4) . . ?
N00D C00I H00D 109.1 . . ?
N00D C00I H00E 109.1 . . ?
H00D C00I H00E 107.9 . . ?
C00H C00J H00J 120.3 . . ?
C00H C00J C00K 119.5(5) . . ?
C00K C00J H00J 120.3 . . ?
C00F C00K H00K 119.9 . . ?
C00J C00K C00F 120.2(5) . . ?
C00J C00K H00K 119.9 . . ?

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
C00A C00F C00K C00J -0.8(8) . . . . ?
C00A C00G C00H C00J -0.8(8) . . . . ?
C00F C00A C00G C00H 0.6(7) . . . . ?
C00F C00A C00I N00D -113.0(5) . . . . ?
C00G C00A C00F C00K 0.2(7) . . . . ?
C00G C00A C00I N00D 65.8(6) . . . . ?
C00G C00H C00J C00K 0.2(8) . . . . ?
C00H C00J C00K C00F 0.6(9) . . . . ?
C00I C00A C00F C00K 179.0(5) . . . . ?
C00I C00A C00G C00H -178.2(4) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
