# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2024

####################################################################### 
# 
# 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_db035m
_database_code_depnum_ccdc_archive 'CCDC 2296073'
loop_
_audit_author_name
_audit_author_address
'Ray John Butcher'
;Howard University
United States of America
;
_audit_update_record             
;
2023-12-01 deposited with the CCDC.	2024-01-08 downloaded from the CCDC.
;
#==================================================================== 

_audit_creation_method           SHELXL-2019/3
_chemical_name_systematic        
"bis(μ2-2-(bis(2-Pyridylmethyl)amino)ethanethiolato-N,N',N",S)-di-cadmium(ii) chloride benzene solvate"
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C28 H32 Cd2 Cl2 N6 S2, C6 H6'
_chemical_formula_sum            'C34 H38 Cd2 Cl2 N6 S2'
_chemical_formula_weight         890.52

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'
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'
Cl Cl 0.1484 0.1585 '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'

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

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

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

_cell_length_a                   9.0044(9)
_cell_length_b                   10.0424(10)
_cell_length_c                   10.5406(10)
_cell_angle_alpha                75.097(2)
_cell_angle_beta                 72.253(2)
_cell_angle_gamma                88.380(2)
_cell_volume                     875.95(15)
_cell_formula_units_Z            1
_cell_measurement_temperature    103(2)
_cell_measurement_reflns_used    3163
_cell_measurement_theta_min      2.314
_cell_measurement_theta_max      19.562

_exptl_crystal_description       chunk
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.688
_exptl_crystal_F_000             446
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.58
_exptl_crystal_size_mid          0.45
_exptl_crystal_size_min          0.30
_exptl_absorpt_coefficient_mu    1.520
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.736703
_exptl_absorpt_correction_T_max  0.894385
_exptl_absorpt_process_details   'Sadabs (Sheldrick, 1996)'
_diffrn_ambient_temperature      103(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            6814
_diffrn_reflns_av_unetI/netI     0.0205
_diffrn_reflns_av_R_equivalents  0.0303
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         2.102
_diffrn_reflns_theta_max         28.293
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.953
_diffrn_measured_fraction_theta_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.953
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.953
_diffrn_reflns_point_group_measured_fraction_full 0.992
_reflns_number_total             4134
_reflns_number_gt                4021
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.

 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0534P)²+0.6049P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2019/2 (Sheldrick 2019)'
_refine_ls_extinction_coef       0.0152(14)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         4134
_refine_ls_number_parameters     209
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0274
_refine_ls_R_factor_gt           0.0267
_refine_ls_wR_factor_ref         0.0738
_refine_ls_wR_factor_gt          0.0731
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_restrained_S_all      1.050
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd Cd 0.47377(2) 0.86582(2) 0.67285(2) 0.01285(8) Uani 1 1 d . . . . .
Cl Cl 0.66704(6) 0.87680(6) 0.80092(6) 0.02359(12) Uani 1 1 d . . . . .
S S 0.34178(6) 1.09894(5) 0.58360(5) 0.01435(11) Uani 1 1 d . . . . .
N N 0.24641(19) 0.76833(17) 0.63484(17) 0.0137(3) Uani 1 1 d . . . . .
N1A N 0.4691(2) 0.61432(18) 0.73105(18) 0.0162(3) Uani 1 1 d . . . . .
N1B N 0.2547(2) 0.83212(18) 0.88048(18) 0.0152(3) Uani 1 1 d . . . . .
C1 C 0.1713(2) 1.0135(2) 0.5711(2) 0.0174(4) Uani 1 1 d . . . . .
H1A H 0.088296 0.996205 0.661151 0.021 Uiso 1 1 calc R U . . .
H1B H 0.131145 1.077240 0.501833 0.021 Uiso 1 1 calc R U . . .
C2 C 0.2024(2) 0.8770(2) 0.5313(2) 0.0162(4) Uani 1 1 d . . . . .
H2A H 0.107363 0.844150 0.517325 0.019 Uiso 1 1 calc R U . . .
H2B H 0.287249 0.893339 0.442378 0.019 Uiso 1 1 calc R U . . .
C1A C 0.5343(3) 0.5330(2) 0.8201(2) 0.0199(4) Uani 1 1 d . . . . .
H1AA H 0.594015 0.574992 0.861136 0.024 Uiso 1 1 calc R U . . .
C2A C 0.5177(3) 0.3895(2) 0.8544(2) 0.0234(4) Uani 1 1 d . . . . .
H2AA H 0.563403 0.334654 0.919139 0.028 Uiso 1 1 calc R U . . .
C3A C 0.4332(3) 0.3282(2) 0.7923(2) 0.0239(4) Uani 1 1 d . . . . .
H3AA H 0.421970 0.230535 0.812399 0.029 Uiso 1 1 calc R U . . .
C4A C 0.3652(3) 0.4115(2) 0.7001(2) 0.0199(4) Uani 1 1 d . . . . .
H4AA H 0.306979 0.371847 0.656196 0.024 Uiso 1 1 calc R U . . .
C5A C 0.3841(2) 0.5545(2) 0.6734(2) 0.0150(4) Uani 1 1 d . . . . .
C6A C 0.3100(2) 0.6515(2) 0.5775(2) 0.0152(4) Uani 1 1 d . . . . .
H6AA H 0.388897 0.686904 0.486138 0.018 Uiso 1 1 calc R U . . .
H6AB H 0.224904 0.601030 0.564924 0.018 Uiso 1 1 calc R U . . .
C1B C 0.2575(2) 0.8817(2) 0.9869(2) 0.0175(4) Uani 1 1 d . . . . .
H1BA H 0.354231 0.917791 0.986247 0.021 Uiso 1 1 calc R U . . .
C2B C 0.1262(3) 0.8825(2) 1.0975(2) 0.0192(4) Uani 1 1 d . . . . .
H2BA H 0.132835 0.915700 1.172345 0.023 Uiso 1 1 calc R U . . .
C3B C -0.0158(3) 0.8332(2) 1.0954(2) 0.0209(4) Uani 1 1 d . . . . .
H3BA H -0.108495 0.833636 1.168765 0.025 Uiso 1 1 calc R U . . .
C4B C -0.0211(2) 0.7835(2) 0.9855(2) 0.0183(4) Uani 1 1 d . . . . .
H4BA H -0.117135 0.750148 0.982091 0.022 Uiso 1 1 calc R U . . .
C5B C 0.1178(2) 0.7836(2) 0.8798(2) 0.0152(4) Uani 1 1 d . . . . .
C6B C 0.1153(2) 0.7213(2) 0.7635(2) 0.0167(4) Uani 1 1 d . . . . .
H6BA H 0.115522 0.619660 0.796527 0.020 Uiso 1 1 calc R U . . .
H6BB H 0.016335 0.743186 0.742105 0.020 Uiso 1 1 calc R U . . .
C1S C -0.0757(3) 1.4521(2) 0.6407(2) 0.0213(4) Uani 1 1 d . . . . .
H1SA H -0.127276 1.419366 0.736973 0.026 Uiso 1 1 calc R U . . .
C2S C 0.0283(3) 1.3698(2) 0.5712(2) 0.0210(4) Uani 1 1 d . . . . .
H2SA H 0.047170 1.280747 0.620131 0.025 Uiso 1 1 calc R U . . .
C3S C 0.1038(3) 1.4175(2) 0.4315(2) 0.0207(4) Uani 1 1 d . . . . .
H3SA H 0.174924 1.361419 0.384553 0.025 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
Cd N1B 2.4127(17) . ?
Cd N1A 2.4393(17) . ?
Cd N 2.4750(17) . ?
Cd Cl 2.5264(5) . ?
Cd S 2.6448(5) 2_676 ?
Cd S 2.6776(5) . ?
S C1 1.835(2) . ?
N C2 1.472(3) . ?
N C6B 1.477(2) . ?
N C6A 1.478(2) . ?
N1A C1A 1.344(3) . ?
N1A C5A 1.346(3) . ?
N1B C5B 1.341(3) . ?
N1B C1B 1.347(3) . ?
C1 C2 1.528(3) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C1A C2A 1.394(3) . ?
C1A H1AA 0.9500 . ?
C2A C3A 1.387(3) . ?
C2A H2AA 0.9500 . ?
C3A C4A 1.391(3) . ?
C3A H3AA 0.9500 . ?
C4A C5A 1.395(3) . ?
C4A H4AA 0.9500 . ?
C5A C6A 1.512(3) . ?
C6A H6AA 0.9900 . ?
C6A H6AB 0.9900 . ?
C1B C2B 1.386(3) . ?
C1B H1BA 0.9500 . ?
C2B C3B 1.392(3) . ?
C2B H2BA 0.9500 . ?
C3B C4B 1.388(3) . ?
C3B H3BA 0.9500 . ?
C4B C5B 1.398(3) . ?
C4B H4BA 0.9500 . ?
C5B C6B 1.519(3) . ?
C6B H6BA 0.9900 . ?
C6B H6BB 0.9900 . ?
C1S C3S 1.395(3) 2_586 ?
C1S C2S 1.395(3) . ?
C1S H1SA 0.9500 . ?
C2S C3S 1.380(3) . ?
C2S H2SA 0.9500 . ?
C3S H3SA 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1B Cd N1A 84.64(6) . . ?
N1B Cd N 71.18(6) . . ?
N1A Cd N 68.75(6) . . ?
N1B Cd Cl 92.31(5) . . ?
N1A Cd Cl 91.85(4) . . ?
N Cd Cl 155.12(4) . . ?
N1B Cd S 165.58(5) . 2_676 ?
N1A Cd S 95.19(4) . 2_676 ?
N Cd S 95.28(4) . 2_676 ?
Cl Cd S 102.108(18) . 2_676 ?
N1B Cd S 85.14(4) . . ?
N1A Cd S 148.81(4) . . ?
N Cd S 80.06(4) . . ?
Cl Cd S 117.950(18) . . ?
S Cd S 87.691(16) 2_676 . ?
C1 S Cd 99.12(7) . 2_676 ?
C1 S Cd 95.65(7) . . ?
Cd S Cd 92.309(15) 2_676 . ?
C2 N C6B 112.09(16) . . ?
C2 N C6A 110.85(15) . . ?
C6B N C6A 111.25(15) . . ?
C2 N Cd 106.26(11) . . ?
C6B N Cd 112.51(12) . . ?
C6A N Cd 103.45(11) . . ?
C1A N1A C5A 118.60(18) . . ?
C1A N1A Cd 126.10(14) . . ?
C5A N1A Cd 115.16(13) . . ?
C5B N1B C1B 118.55(18) . . ?
C5B N1B Cd 118.21(13) . . ?
C1B N1B Cd 122.25(14) . . ?
C2 C1 S 114.84(14) . . ?
C2 C1 H1A 108.6 . . ?
S C1 H1A 108.6 . . ?
C2 C1 H1B 108.6 . . ?
S C1 H1B 108.6 . . ?
H1A C1 H1B 107.5 . . ?
N C2 C1 113.60(17) . . ?
N C2 H2A 108.8 . . ?
C1 C2 H2A 108.8 . . ?
N C2 H2B 108.8 . . ?
C1 C2 H2B 108.8 . . ?
H2A C2 H2B 107.7 . . ?
N1A C1A C2A 122.5(2) . . ?
N1A C1A H1AA 118.7 . . ?
C2A C1A H1AA 118.7 . . ?
C3A C2A C1A 118.7(2) . . ?
C3A C2A H2AA 120.6 . . ?
C1A C2A H2AA 120.6 . . ?
C2A C3A C4A 119.2(2) . . ?
C2A C3A H3AA 120.4 . . ?
C4A C3A H3AA 120.4 . . ?
C3A C4A C5A 118.7(2) . . ?
C3A C4A H4AA 120.6 . . ?
C5A C4A H4AA 120.6 . . ?
N1A C5A C4A 122.26(19) . . ?
N1A C5A C6A 116.04(17) . . ?
C4A C5A C6A 121.70(19) . . ?
N C6A C5A 110.33(16) . . ?
N C6A H6AA 109.6 . . ?
C5A C6A H6AA 109.6 . . ?
N C6A H6AB 109.6 . . ?
C5A C6A H6AB 109.6 . . ?
H6AA C6A H6AB 108.1 . . ?
N1B C1B C2B 123.2(2) . . ?
N1B C1B H1BA 118.4 . . ?
C2B C1B H1BA 118.4 . . ?
C1B C2B C3B 117.9(2) . . ?
C1B C2B H2BA 121.0 . . ?
C3B C2B H2BA 121.0 . . ?
C4B C3B C2B 119.6(2) . . ?
C4B C3B H3BA 120.2 . . ?
C2B C3B H3BA 120.2 . . ?
C3B C4B C5B 118.6(2) . . ?
C3B C4B H4BA 120.7 . . ?
C5B C4B H4BA 120.7 . . ?
N1B C5B C4B 122.10(19) . . ?
N1B C5B C6B 118.69(18) . . ?
C4B C5B C6B 119.15(18) . . ?
N C6B C5B 115.27(16) . . ?
N C6B H6BA 108.5 . . ?
C5B C6B H6BA 108.5 . . ?
N C6B H6BB 108.5 . . ?
C5B C6B H6BB 108.5 . . ?
H6BA C6B H6BB 107.5 . . ?
C3S C1S C2S 119.8(2) 2_586 . ?
C3S C1S H1SA 120.1 2_586 . ?
C2S C1S H1SA 120.1 . . ?
C3S C2S C1S 120.2(2) . . ?
C3S C2S H2SA 119.9 . . ?
C1S C2S H2SA 119.9 . . ?
C2S C3S C1S 120.1(2) . 2_586 ?
C2S C3S H3SA 120.0 . . ?
C1S C3S H3SA 120.0 2_586 . ?

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
Cd S C1 C2 60.32(16) 2_676 . . . ?
Cd S C1 C2 -32.94(16) . . . . ?
C6B N C2 C1 68.2(2) . . . . ?
C6A N C2 C1 -166.79(16) . . . . ?
Cd N C2 C1 -55.05(18) . . . . ?
S C1 C2 N 64.6(2) . . . . ?
C5A N1A C1A C2A 0.3(3) . . . . ?
Cd N1A C1A C2A 175.72(16) . . . . ?
N1A C1A C2A C3A 1.3(3) . . . . ?
C1A C2A C3A C4A -1.3(3) . . . . ?
C2A C3A C4A C5A -0.1(3) . . . . ?
C1A N1A C5A C4A -1.8(3) . . . . ?
Cd N1A C5A C4A -177.75(16) . . . . ?
C1A N1A C5A C6A 178.26(18) . . . . ?
Cd N1A C5A C6A 2.3(2) . . . . ?
C3A C4A C5A N1A 1.7(3) . . . . ?
C3A C4A C5A C6A -178.3(2) . . . . ?
C2 N C6A C5A 168.70(16) . . . . ?
C6B N C6A C5A -65.9(2) . . . . ?
Cd N C6A C5A 55.17(16) . . . . ?
N1A C5A C6A N -41.1(2) . . . . ?
C4A C5A C6A N 139.0(2) . . . . ?
C5B N1B C1B C2B 1.3(3) . . . . ?
Cd N1B C1B C2B 169.66(15) . . . . ?
N1B C1B C2B C3B -1.9(3) . . . . ?
C1B C2B C3B C4B 1.0(3) . . . . ?
C2B C3B C4B C5B 0.5(3) . . . . ?
C1B N1B C5B C4B 0.3(3) . . . . ?
Cd N1B C5B C4B -168.56(15) . . . . ?
C1B N1B C5B C6B -177.07(18) . . . . ?
Cd N1B C5B C6B 14.1(2) . . . . ?
C3B C4B C5B N1B -1.1(3) . . . . ?
C3B C4B C5B C6B 176.20(19) . . . . ?
C2 N C6B C5B -99.2(2) . . . . ?
C6A N C6B C5B 136.09(17) . . . . ?
Cd N C6B C5B 20.5(2) . . . . ?
N1B C5B C6B N -23.8(3) . . . . ?
C4B C5B C6B N 158.83(18) . . . . ?
C3S C1S C2S C3S 0.3(4) 2_586 . . . ?
C1S C2S C3S C1S -0.3(4) . . . 2_586 ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C2 H2B Cl 0.99 2.91 3.600(2) 127.9 2_676 yes
C1A H1AA Cl 0.95 2.98 3.622(2) 125.9 . yes
C4A H4AA S 0.95 3.01 3.686(2) 129.0 1_545 yes
C1B H1BA Cl 0.95 2.99 3.616(2) 125.1 . yes
C2B H2BA Cl 0.95 2.91 3.641(2) 134.2 2_677 yes

_refine_diff_density_max         0.584
_refine_diff_density_min         -0.583
_refine_diff_density_rms         0.109



_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Methanol/Benzene'
####################################################################### 
# 
# 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_hgbmpsm
_database_code_depnum_ccdc_archive 'CCDC 2296074'
loop_
_audit_author_name
_audit_author_address
'Ray John Butcher'
;Howard University
United States of America
;
_audit_update_record             
;
2023-12-01 deposited with the CCDC.	2024-01-08 downloaded from the CCDC.
;
#==================================================================== 


_audit_creation_method           SHELXL-2019/3
_chemical_name_systematic        
;         
(bis(2-Pyridylmethyl)amino)ethanethiolato-N,N',N",S)mercury(ii) chloride
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C14 H16 Cl Hg N3 S'
_chemical_formula_sum            'C14 H16 Cl Hg N3 S'
_chemical_formula_weight         494.40

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'
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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Hg Hg -2.3894 9.2266 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   12.5678(13)
_cell_length_b                   7.6751(8)
_cell_length_c                   16.4006(18)
_cell_angle_alpha                90
_cell_angle_beta                 96.284(2)
_cell_angle_gamma                90
_cell_volume                     1572.5(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    103(2)
_cell_measurement_reflns_used    5372
_cell_measurement_theta_min      2.332
_cell_measurement_theta_max      20.187

_exptl_crystal_description       'triangular plate'
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    2.088
_exptl_crystal_F_000             936
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.48
_exptl_crystal_size_min          0.12
_exptl_absorpt_coefficient_mu    10.083
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.25436
_exptl_absorpt_correction_T_max  0.75365
_exptl_absorpt_process_details   'Sadabs (Sheldrick, 1996)'
_diffrn_ambient_temperature      103(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            11184
_diffrn_reflns_av_unetI/netI     0.0314
_diffrn_reflns_av_R_equivalents  0.0423
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         1.630
_diffrn_reflns_theta_max         28.387
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.951
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.951
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.951
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             3746
_reflns_number_gt                3426
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0192P)²+5.7451P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3746
_refine_ls_number_parameters     181
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0324
_refine_ls_R_factor_gt           0.0275
_refine_ls_wR_factor_ref         0.0593
_refine_ls_wR_factor_gt          0.0578
_refine_ls_goodness_of_fit_ref   1.106
_refine_ls_restrained_S_all      1.106
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Hg Hg 0.76348(2) 0.77187(2) 0.08763(2) 0.01767(6) Uani 1 1 d . . . . .
Cl Cl 0.70476(9) 0.61788(14) -0.04094(7) 0.0257(2) Uani 1 1 d . . . . .
S S 0.84629(9) 0.67724(14) 0.22030(7) 0.0231(2) Uani 1 1 d . . . . .
N N 0.7632(3) 1.0735(4) 0.1655(2) 0.0165(7) Uani 1 1 d . . . . .
N1A N 0.5779(3) 0.8848(5) 0.0976(2) 0.0219(8) Uani 1 1 d . . . . .
N1B N 0.8489(3) 1.0107(4) 0.0164(2) 0.0173(7) Uani 1 1 d . . . . .
C1 C 0.8629(3) 0.8876(6) 0.2742(3) 0.0195(8) Uani 1 1 d . . . . .
H1A H 0.867961 0.865590 0.333956 0.023 Uiso 1 1 calc R U . . .
H1B H 0.931484 0.940018 0.262305 0.023 Uiso 1 1 calc R U . . .
C1A C 0.4940(4) 0.7745(6) 0.0873(3) 0.0243(9) Uani 1 1 d . . . . .
H1AA H 0.502159 0.667121 0.059906 0.029 Uiso 1 1 calc R U . . .
C2A C 0.3958(4) 0.8120(6) 0.1154(3) 0.0260(9) Uani 1 1 d . . . . .
H2AA H 0.337472 0.733158 0.105942 0.031 Uiso 1 1 calc R U . . .
C3A C 0.3849(4) 0.9671(6) 0.1576(3) 0.0273(10) Uani 1 1 d . . . . .
H3AA H 0.319777 0.993954 0.179221 0.033 Uiso 1 1 calc R U . . .
C4A C 0.4709(4) 1.0823(6) 0.1675(3) 0.0253(9) Uani 1 1 d . . . . .
H4AA H 0.465019 1.189631 0.195567 0.030 Uiso 1 1 calc R U . . .
C5A C 0.5658(3) 1.0379(5) 0.1357(3) 0.0199(8) Uani 1 1 d . . . . .
C6A C 0.6604(3) 1.1618(5) 0.1405(3) 0.0212(8) Uani 1 1 d . . . . .
H6AA H 0.663413 1.216821 0.086242 0.025 Uiso 1 1 calc R U . . .
H6AB H 0.649817 1.255353 0.180427 0.025 Uiso 1 1 calc R U . . .
C1B C 0.8682(3) 0.9906(5) -0.0621(3) 0.0192(8) Uani 1 1 d . . . . .
H1BA H 0.851394 0.882383 -0.088492 0.023 Uiso 1 1 calc R U . . .
C2 C 0.7733(3) 1.0196(6) 0.2517(3) 0.0198(8) Uani 1 1 d . . . . .
H2A H 0.704584 0.968191 0.263963 0.024 Uiso 1 1 calc R U . . .
H2B H 0.786813 1.124130 0.286750 0.024 Uiso 1 1 calc R U . . .
C2B C 0.9120(3) 1.1231(6) -0.1061(3) 0.0208(9) Uani 1 1 d . . . . .
H2BA H 0.927962 1.104058 -0.160629 0.025 Uiso 1 1 calc R U . . .
C3B C 0.9316(4) 1.2836(6) -0.0683(3) 0.0223(9) Uani 1 1 d . . . . .
H3BA H 0.960402 1.376816 -0.097049 0.027 Uiso 1 1 calc R U . . .
C4B C 0.9088(3) 1.3066(5) 0.0121(3) 0.0216(9) Uani 1 1 d . . . . .
H4BA H 0.919881 1.416399 0.038345 0.026 Uiso 1 1 calc R U . . .
C5B C 0.8691(3) 1.1651(5) 0.0539(3) 0.0175(8) Uani 1 1 d . . . . .
C6B C 0.8539(3) 1.1794(5) 0.1440(3) 0.0194(8) Uani 1 1 d . . . . .
H6BA H 0.920140 1.140756 0.177364 0.023 Uiso 1 1 calc R U . . .
H6BB H 0.841400 1.302886 0.157618 0.023 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
Hg S 2.4185(12) . ?
Hg Cl 2.4592(11) . ?
Hg N1B 2.480(3) . ?
Hg N1A 2.511(4) . ?
Hg N 2.644(3) . ?
S C1 1.841(4) . ?
N C2 1.466(6) . ?
N C6B 1.473(5) . ?
N C6A 1.476(5) . ?
N1A C1A 1.348(6) . ?
N1A C5A 1.348(5) . ?
N1B C1B 1.345(5) . ?
N1B C5B 1.346(5) . ?
C1 C2 1.529(6) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C1A C2A 1.394(6) . ?
C1A H1AA 0.9500 . ?
C2A C3A 1.391(7) . ?
C2A H2AA 0.9500 . ?
C3A C4A 1.392(7) . ?
C3A H3AA 0.9500 . ?
C4A C5A 1.395(6) . ?
C4A H4AA 0.9500 . ?
C5A C6A 1.518(6) . ?
C6A H6AA 0.9900 . ?
C6A H6AB 0.9900 . ?
C1B C2B 1.394(6) . ?
C1B H1BA 0.9500 . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C2B C3B 1.389(6) . ?
C2B H2BA 0.9500 . ?
C3B C4B 1.390(7) . ?
C3B H3BA 0.9500 . ?
C4B C5B 1.405(6) . ?
C4B H4BA 0.9500 . ?
C5B C6B 1.515(6) . ?
C6B H6BA 0.9900 . ?
C6B H6BB 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
S Hg Cl 133.34(4) . . ?
S Hg N1B 118.68(9) . . ?
Cl Hg N1B 93.22(9) . . ?
S Hg N1A 110.88(9) . . ?
Cl Hg N1A 91.60(9) . . ?
N1B Hg N1A 103.22(12) . . ?
S Hg N 81.46(8) . . ?
Cl Hg N 144.97(8) . . ?
N1B Hg N 66.65(11) . . ?
N1A Hg N 67.42(11) . . ?
C1 S Hg 100.57(14) . . ?
C2 N C6B 113.5(3) . . ?
C2 N C6A 112.2(3) . . ?
C6B N C6A 110.9(3) . . ?
C2 N Hg 102.4(2) . . ?
C6B N Hg 109.0(2) . . ?
C6A N Hg 108.4(2) . . ?
C1A N1A C5A 118.6(4) . . ?
C1A N1A Hg 119.7(3) . . ?
C5A N1A Hg 118.9(3) . . ?
C1B N1B C5B 119.5(4) . . ?
C1B N1B Hg 119.9(3) . . ?
C5B N1B Hg 120.4(3) . . ?
C2 C1 S 115.1(3) . . ?
C2 C1 H1A 108.5 . . ?
S C1 H1A 108.5 . . ?
C2 C1 H1B 108.5 . . ?
S C1 H1B 108.5 . . ?
H1A C1 H1B 107.5 . . ?
N1A C1A C2A 122.5(4) . . ?
N1A C1A H1AA 118.7 . . ?
C2A C1A H1AA 118.7 . . ?
C3A C2A C1A 118.7(4) . . ?
C3A C2A H2AA 120.7 . . ?
C1A C2A H2AA 120.7 . . ?
C2A C3A C4A 119.0(4) . . ?
C2A C3A H3AA 120.5 . . ?
C4A C3A H3AA 120.5 . . ?
C3A C4A C5A 119.0(4) . . ?
C3A C4A H4AA 120.5 . . ?
C5A C4A H4AA 120.5 . . ?
N1A C5A C4A 122.0(4) . . ?
N1A C5A C6A 116.3(4) . . ?
C4A C5A C6A 121.6(4) . . ?
N C6A C5A 112.6(3) . . ?
N C6A H6AA 109.1 . . ?
C5A C6A H6AA 109.1 . . ?
N C6A H6AB 109.1 . . ?
C5A C6A H6AB 109.1 . . ?
H6AA C6A H6AB 107.8 . . ?
N1B C1B C2B 122.3(4) . . ?
N1B C1B H1BA 118.8 . . ?
C2B C1B H1BA 118.8 . . ?
N C2 C1 113.7(3) . . ?
N C2 H2A 108.8 . . ?
C1 C2 H2A 108.8 . . ?
N C2 H2B 108.8 . . ?
C1 C2 H2B 108.8 . . ?
H2A C2 H2B 107.7 . . ?
C3B C2B C1B 118.5(4) . . ?
C3B C2B H2BA 120.8 . . ?
C1B C2B H2BA 120.8 . . ?
C2B C3B C4B 119.3(4) . . ?
C2B C3B H3BA 120.3 . . ?
C4B C3B H3BA 120.3 . . ?
C3B C4B C5B 119.1(4) . . ?
C3B C4B H4BA 120.5 . . ?
C5B C4B H4BA 120.5 . . ?
N1B C5B C4B 121.1(4) . . ?
N1B C5B C6B 118.1(4) . . ?
C4B C5B C6B 120.7(4) . . ?
N C6B C5B 112.1(3) . . ?
N C6B H6BA 109.2 . . ?
C5B C6B H6BA 109.2 . . ?
N C6B H6BB 109.2 . . ?
C5B C6B H6BB 109.2 . . ?
H6BA C6B H6BB 107.9 . . ?

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
Hg S C1 C2 35.4(3) . . . . ?
C5A N1A C1A C2A -0.7(7) . . . . ?
Hg N1A C1A C2A 160.2(4) . . . . ?
N1A C1A C2A C3A -1.8(7) . . . . ?
C1A C2A C3A C4A 2.4(7) . . . . ?
C2A C3A C4A C5A -0.7(7) . . . . ?
C1A N1A C5A C4A 2.6(7) . . . . ?
Hg N1A C5A C4A -158.5(4) . . . . ?
C1A N1A C5A C6A -176.1(4) . . . . ?
Hg N1A C5A C6A 22.8(5) . . . . ?
C3A C4A C5A N1A -1.8(7) . . . . ?
C3A C4A C5A C6A 176.7(4) . . . . ?
C2 N C6A C5A -70.4(4) . . . . ?
C6B N C6A C5A 161.6(4) . . . . ?
Hg N C6A C5A 41.9(4) . . . . ?
N1A C5A C6A N -45.4(5) . . . . ?
C4A C5A C6A N 136.0(4) . . . . ?
C5B N1B C1B C2B 2.1(6) . . . . ?
Hg N1B C1B C2B 177.3(3) . . . . ?
C6B N C2 C1 -68.7(4) . . . . ?
C6A N C2 C1 164.7(3) . . . . ?
Hg N C2 C1 48.7(4) . . . . ?
S C1 C2 N -62.7(4) . . . . ?
N1B C1B C2B C3B -3.0(6) . . . . ?
C1B C2B C3B C4B 1.0(6) . . . . ?
C2B C3B C4B C5B 1.8(6) . . . . ?
C1B N1B C5B C4B 0.8(6) . . . . ?
Hg N1B C5B C4B -174.4(3) . . . . ?
C1B N1B C5B C6B -175.7(4) . . . . ?
Hg N1B C5B C6B 9.0(5) . . . . ?
C3B C4B C5B N1B -2.7(6) . . . . ?
C3B C4B C5B C6B 173.7(4) . . . . ?
C2 N C6B C5B 154.1(3) . . . . ?
C6A N C6B C5B -78.6(4) . . . . ?
Hg N C6B C5B 40.7(4) . . . . ?
N1B C5B C6B N -35.4(5) . . . . ?
C4B C5B C6B N 148.1(4) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C2A H2AA Cl 0.95 2.92 3.693(5) 138.8 3_665 yes
C1B H1BA Cl 0.95 2.91 3.561(4) 127.2 . yes
C2B H2BA S 0.95 3.01 3.687(5) 128.9 4_575 yes

_refine_diff_density_max         1.100
_refine_diff_density_min         -1.041
_refine_diff_density_rms         0.143



_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Methanol/Acetonitrile/Triethylamine'
####################################################################### 
# 
# 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_mo_dcb281_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2311422'
loop_
_audit_author_name
_audit_author_address
'Todd M. Reynolds'
;William and Mary
United States of America
;
_audit_update_record             
;
2023-12-01 deposited with the CCDC.	2024-01-08 downloaded from the CCDC.
;
#==================================================================== 

_audit_creation_method           SHELXL-2018/3
_chemical_name_systematic        
"bis(μ2-2-(bis(2-Pyridylmethyl)amino)ethanethiolato-N,N',N",S)-di-cadmium(ii) chloride methanol solvate"
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C28 H32 Cd2 Cl2 N6 S2, C H4 O'
_chemical_formula_sum            'C29 H36 Cd2 Cl2 N6 O S2'
_chemical_formula_weight         844.46

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   21.3846(7)
_cell_length_b                   9.4379(3)
_cell_length_c                   16.6623(5)
_cell_angle_alpha                90
_cell_angle_beta                 101.6100(10)
_cell_angle_gamma                90
_cell_volume                     3294.08(18)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9882
_cell_measurement_theta_min      2.37
_cell_measurement_theta_max      26.04

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.703
_exptl_crystal_F_000             1688
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.191
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.063
_exptl_absorpt_coefficient_mu    1.613
_shelx_estimated_absorpt_T_min   0.748
_shelx_estimated_absorpt_T_max   0.905
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6372
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2004)'
_exptl_special_details           
; 
 ? 
;
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         Imus
_diffrn_radiation_monochromator  'multi-layer optics'
_diffrn_measurement_device_type  'Bruker D8 Venture Photon 3'
_diffrn_measurement_method       'ω and ψ'
_diffrn_reflns_number            42613
_diffrn_reflns_av_unetI/netI     0.0211
_diffrn_reflns_av_R_equivalents  0.0510
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.367
_diffrn_reflns_theta_max         26.054
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             3252
_reflns_number_gt                3025
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
;

_computing_data_collection       'APEX4 (Bruker AXS, 2018)'
_computing_cell_refinement       'SAINTPLUS (Bruker AXS, 2004)'
_computing_data_reduction        SAINTPLUS
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'SHELXLE (Hubschle, 2011)'
_computing_publication_material  'Mercury 2022.2.2 (CCDC, 2022)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0193P)²+14.0489P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3252
_refine_ls_number_parameters     200
_refine_ls_number_restraints     177
_refine_ls_R_factor_all          0.0309
_refine_ls_R_factor_gt           0.0280
_refine_ls_wR_factor_ref         0.0662
_refine_ls_wR_factor_gt          0.0647
_refine_ls_goodness_of_fit_ref   1.128
_refine_ls_restrained_S_all      1.098
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd 0.66741(2) 0.28013(2) 0.51494(2) 0.02379(8) Uani 1 1 d . . . . .
Cl1 Cl 0.57596(4) 0.15325(8) 0.42258(5) 0.03186(18) Uani 1 1 d . . . . .
S1 S 0.76294(4) 0.11966(9) 0.58700(5) 0.03001(18) Uani 1 1 d . . . . .
N1 N 0.71496(13) 0.4391(3) 0.63063(15) 0.0279(6) Uani 1 1 d . . . . .
N1A N 0.61671(13) 0.5077(3) 0.50371(15) 0.0272(5) Uani 1 1 d . . . . .
N1B N 0.62292(12) 0.2209(3) 0.63300(15) 0.0252(5) Uani 1 1 d . . . . .
C1 C 0.78625(17) 0.2332(4) 0.6785(2) 0.0338(7) Uani 1 1 d . . . . .
H1A H 0.759769 0.206779 0.718560 0.041 Uiso 1 1 calc R U . . .
H1B H 0.831221 0.212082 0.703959 0.041 Uiso 1 1 calc R U . . .
C2 C 0.78007(16) 0.3914(4) 0.6640(2) 0.0326(7) Uani 1 1 d . . . . .
H2A H 0.795918 0.440980 0.716488 0.039 Uiso 1 1 calc R U . . .
H2B H 0.807759 0.419245 0.625606 0.039 Uiso 1 1 calc R U . . .
C1A C 0.56046(16) 0.5341(4) 0.4543(2) 0.0322(7) Uani 1 1 d . . . . .
H1AA H 0.536419 0.456762 0.427632 0.039 Uiso 1 1 calc R U . . .
C1B C 0.59037(15) 0.1002(3) 0.6373(2) 0.0284(6) Uani 1 1 d . . . . .
H1BA H 0.578002 0.045094 0.589001 0.034 Uiso 1 1 calc R U . . .
C2A C 0.53600(18) 0.6690(4) 0.4407(2) 0.0405(8) Uani 1 1 d . . . . .
H2AA H 0.496053 0.684524 0.404859 0.049 Uiso 1 1 calc R U . . .
C2B C 0.57416(16) 0.0531(3) 0.7086(2) 0.0322(7) Uani 1 1 d . . . . .
H2BA H 0.550778 -0.032283 0.709530 0.039 Uiso 1 1 calc R U . . .
C3A C 0.5704(2) 0.7799(4) 0.4798(2) 0.0414(8) Uani 1 1 d . . . . .
H3A H 0.553975 0.873585 0.472211 0.050 Uiso 1 1 calc R U . . .
C3B C 0.59282(17) 0.1332(4) 0.7786(2) 0.0353(7) Uani 1 1 d . . . . .
H3B H 0.582396 0.103535 0.828779 0.042 Uiso 1 1 calc R U . . .
C4A C 0.62888(19) 0.7557(4) 0.5302(2) 0.0379(8) Uani 1 1 d . . . . .
H4A H 0.653676 0.832025 0.556823 0.045 Uiso 1 1 calc R U . . .
C4B C 0.62678(16) 0.2568(3) 0.77515(19) 0.0306(7) Uani 1 1 d . . . . .
H4B H 0.640025 0.313137 0.822809 0.037 Uiso 1 1 calc R U . . .
C5A C 0.65089(16) 0.6160(3) 0.54109(19) 0.0297(7) Uani 1 1 d . . . . .
C5B C 0.64125(14) 0.2975(3) 0.70078(18) 0.0261(6) Uani 1 1 d . . . . .
C6A C 0.71470(17) 0.5809(3) 0.5933(2) 0.0321(7) Uani 1 1 d . . . . .
H6AA H 0.747688 0.584530 0.559366 0.039 Uiso 1 1 calc R U . . .
H6AB H 0.725677 0.652706 0.637214 0.039 Uiso 1 1 calc R U . . .
C6B C 0.67460(16) 0.4373(3) 0.69334(18) 0.0281(7) Uani 1 1 d . . . . .
H6BA H 0.641862 0.512498 0.679987 0.034 Uiso 1 1 calc R U . . .
H6BB H 0.701671 0.460754 0.747191 0.034 Uiso 1 1 calc R U . . .
O1 O 0.5464(3) 0.6643(7) 0.6757(3) 0.0538(14) Uani 0.5 1 d . . P A -1
H1 H 0.518655 0.715333 0.646539 0.081 Uiso 0.5 1 calc . U P B -1
C3 C 0.5228(4) 0.6122(9) 0.7421(5) 0.052(2) Uani 0.5 1 d . . P A -1
H3C H 0.552735 0.634811 0.793134 0.078 Uiso 0.5 1 calc R U P A -1
H3D H 0.517609 0.509228 0.737000 0.078 Uiso 0.5 1 calc R U P A -1
H3E H 0.481332 0.656060 0.742722 0.078 Uiso 0.5 1 calc R U P A -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
Cd1 N1A 2.396(3) . ?
Cd1 N1B 2.417(2) . ?
Cd1 N1 2.493(3) . ?
Cd1 Cl1 2.5327(8) . ?
Cd1 S1 2.6309(8) . ?
Cd1 S1 2.6490(8) 7_656 ?
S1 C1 1.849(4) . ?
N1 C2 1.462(4) . ?
N1 C6A 1.475(4) . ?
N1 C6B 1.483(4) . ?
N1A C5A 1.336(4) . ?
N1A C1A 1.337(4) . ?
N1B C5B 1.332(4) . ?
N1B C1B 1.344(4) . ?
C1 C2 1.514(5) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C1A C2A 1.378(5) . ?
C1A H1AA 0.9500 . ?
C1B C2B 1.376(4) . ?
C1B H1BA 0.9500 . ?
C2A C3A 1.367(6) . ?
C2A H2AA 0.9500 . ?
C2B C3B 1.380(5) . ?
C2B H2BA 0.9500 . ?
C3A C4A 1.378(6) . ?
C3A H3A 0.9500 . ?
C3B C4B 1.382(5) . ?
C3B H3B 0.9500 . ?
C4A C5A 1.400(5) . ?
C4A H4A 0.9500 . ?
C4B C5B 1.390(4) . ?
C4B H4B 0.9500 . ?
C5A C6A 1.500(5) . ?
C5B C6B 1.517(4) . ?
C6A H6AA 0.9900 . ?
C6A H6AB 0.9900 . ?
C6B H6BA 0.9900 . ?
C6B H6BB 0.9900 . ?
O1 C3 1.395(9) . ?
O1 H1 0.8400 . ?
C3 H3C 0.9800 . ?
C3 H3D 0.9800 . ?
C3 H3E 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
N1A Cd1 N1B 91.43(8) . . ?
N1A Cd1 N1 68.20(9) . . ?
N1B Cd1 N1 71.09(8) . . ?
N1A Cd1 Cl1 95.42(7) . . ?
N1B Cd1 Cl1 90.16(7) . . ?
N1 Cd1 Cl1 154.09(6) . . ?
N1A Cd1 S1 148.13(7) . . ?
N1B Cd1 S1 83.80(6) . . ?
N1 Cd1 S1 80.51(6) . . ?
Cl1 Cd1 S1 116.03(3) . . ?
N1A Cd1 S1 86.21(6) . 7_656 ?
N1B Cd1 S1 165.66(7) . 7_656 ?
N1 Cd1 S1 94.96(6) . 7_656 ?
Cl1 Cd1 S1 104.13(3) . 7_656 ?
S1 Cd1 S1 90.75(2) . 7_656 ?
C1 S1 Cd1 95.65(11) . . ?
C1 S1 Cd1 103.22(11) . 7_656 ?
Cd1 S1 Cd1 89.26(2) . 7_656 ?
C2 N1 C6A 111.2(3) . . ?
C2 N1 C6B 111.9(2) . . ?
C6A N1 C6B 110.7(2) . . ?
C2 N1 Cd1 108.51(18) . . ?
C6A N1 Cd1 104.71(18) . . ?
C6B N1 Cd1 109.47(18) . . ?
C5A N1A C1A 119.0(3) . . ?
C5A N1A Cd1 116.9(2) . . ?
C1A N1A Cd1 123.5(2) . . ?
C5B N1B C1B 118.8(3) . . ?
C5B N1B Cd1 117.9(2) . . ?
C1B N1B Cd1 122.2(2) . . ?
C2 C1 S1 116.1(2) . . ?
C2 C1 H1A 108.3 . . ?
S1 C1 H1A 108.3 . . ?
C2 C1 H1B 108.3 . . ?
S1 C1 H1B 108.3 . . ?
H1A C1 H1B 107.4 . . ?
N1 C2 C1 114.2(3) . . ?
N1 C2 H2A 108.7 . . ?
C1 C2 H2A 108.7 . . ?
N1 C2 H2B 108.7 . . ?
C1 C2 H2B 108.7 . . ?
H2A C2 H2B 107.6 . . ?
N1A C1A C2A 122.6(3) . . ?
N1A C1A H1AA 118.7 . . ?
C2A C1A H1AA 118.7 . . ?
N1B C1B C2B 122.9(3) . . ?
N1B C1B H1BA 118.6 . . ?
C2B C1B H1BA 118.6 . . ?
C3A C2A C1A 118.6(4) . . ?
C3A C2A H2AA 120.7 . . ?
C1A C2A H2AA 120.7 . . ?
C1B C2B C3B 118.2(3) . . ?
C1B C2B H2BA 120.9 . . ?
C3B C2B H2BA 120.9 . . ?
C2A C3A C4A 119.9(3) . . ?
C2A C3A H3A 120.1 . . ?
C4A C3A H3A 120.1 . . ?
C2B C3B C4B 119.5(3) . . ?
C2B C3B H3B 120.2 . . ?
C4B C3B H3B 120.2 . . ?
C3A C4A C5A 118.4(3) . . ?
C3A C4A H4A 120.8 . . ?
C5A C4A H4A 120.8 . . ?
C3B C4B C5B 118.9(3) . . ?
C3B C4B H4B 120.6 . . ?
C5B C4B H4B 120.6 . . ?
N1A C5A C4A 121.5(3) . . ?
N1A C5A C6A 116.7(3) . . ?
C4A C5A C6A 121.8(3) . . ?
N1B C5B C4B 121.7(3) . . ?
N1B C5B C6B 117.8(3) . . ?
C4B C5B C6B 120.4(3) . . ?
N1 C6A C5A 111.8(3) . . ?
N1 C6A H6AA 109.3 . . ?
C5A C6A H6AA 109.3 . . ?
N1 C6A H6AB 109.3 . . ?
C5A C6A H6AB 109.3 . . ?
H6AA C6A H6AB 107.9 . . ?
N1 C6B C5B 114.7(2) . . ?
N1 C6B H6BA 108.6 . . ?
C5B C6B H6BA 108.6 . . ?
N1 C6B H6BB 108.6 . . ?
C5B C6B H6BB 108.6 . . ?
H6BA C6B H6BB 107.6 . . ?
C3 O1 H1 109.5 . . ?
O1 C3 H3C 109.5 . . ?
O1 C3 H3D 109.5 . . ?
H3C C3 H3D 109.5 . . ?
O1 C3 H3E 109.5 . . ?
H3C C3 H3E 109.5 . . ?
H3D C3 H3E 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
Cd1 S1 C1 C2 -36.5(3) . . . . ?
Cd1 S1 C1 C2 54.1(3) 7_656 . . . ?
C6A N1 C2 C1 -161.6(3) . . . . ?
C6B N1 C2 C1 74.0(3) . . . . ?
Cd1 N1 C2 C1 -46.9(3) . . . . ?
S1 C1 C2 N1 61.3(3) . . . . ?
C5A N1A C1A C2A -0.4(5) . . . . ?
Cd1 N1A C1A C2A -171.4(2) . . . . ?
C5B N1B C1B C2B 1.0(4) . . . . ?
Cd1 N1B C1B C2B 168.6(2) . . . . ?
N1A C1A C2A C3A -0.6(5) . . . . ?
N1B C1B C2B C3B -0.6(5) . . . . ?
C1A C2A C3A C4A 1.4(5) . . . . ?
C1B C2B C3B C4B 0.0(5) . . . . ?
C2A C3A C4A C5A -1.3(5) . . . . ?
C2B C3B C4B C5B 0.1(5) . . . . ?
C1A N1A C5A C4A 0.5(4) . . . . ?
Cd1 N1A C5A C4A 172.1(2) . . . . ?
C1A N1A C5A C6A -177.8(3) . . . . ?
Cd1 N1A C5A C6A -6.2(3) . . . . ?
C3A C4A C5A N1A 0.3(5) . . . . ?
C3A C4A C5A C6A 178.6(3) . . . . ?
C1B N1B C5B C4B -0.9(4) . . . . ?
Cd1 N1B C5B C4B -169.0(2) . . . . ?
C1B N1B C5B C6B -176.6(3) . . . . ?
Cd1 N1B C5B C6B 15.3(3) . . . . ?
C3B C4B C5B N1B 0.4(5) . . . . ?
C3B C4B C5B C6B 175.9(3) . . . . ?
C2 N1 C6A C5A 165.8(3) . . . . ?
C6B N1 C6A C5A -69.1(3) . . . . ?
Cd1 N1 C6A C5A 48.8(3) . . . . ?
N1A C5A C6A N1 -31.2(4) . . . . ?
C4A C5A C6A N1 150.5(3) . . . . ?
C2 N1 C6B C5B -88.1(3) . . . . ?
C6A N1 C6B C5B 147.2(3) . . . . ?
Cd1 N1 C6B C5B 32.2(3) . . . . ?
N1B C5B C6B N1 -33.3(4) . . . . ?
C4B C5B C6B N1 151.0(3) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
O1^a^ H1^a^ Cl1 0.84 2.45 3.283(6) 169.2 5_666 yes
C3^a^ H3C^a^ Cl1 0.98 2.91 3.723(9) 141.0 6_566 yes
C2 H2B Cl1 0.99 2.85 3.677(3) 142.0 7_656 yes
C1A H1AA O1^a^ 0.95 2.49 3.381(7) 157.0 5_666 yes
C1B H1BA Cl1 0.95 2.95 3.564(3) 123.8 . yes
C2A H2AA N1B 0.95 2.65 3.530(5) 154.2 5_666 yes
C6B H6BA O1^a^ 0.99 2.48 3.444(7) 163.7 . yes

_refine_diff_density_max         1.197
_refine_diff_density_min         -0.616
_refine_diff_density_rms         0.078



_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Methanol/Ethyl acetate'
####################################################################### 
# 
# 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_mo_dcb274_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2311421'
loop_
_audit_author_name
_audit_author_address
'Todd M. Reynolds'
;William and Mary
United States of America
;
_audit_update_record             
;
2023-12-01 deposited with the CCDC.	2024-01-08 downloaded from the CCDC.
;
#==================================================================== 

_audit_creation_method           SHELXL-2019/3
_chemical_name_systematic        
"bis(μ2-2-(bis(2-Pyridylmethyl)amino)ethanethiolato-N,N',N",S)-di-cadmium(ii) chloride m-xylene solvate"
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C28 H32 Cd2 Cl2 N6 S2, C8 H10'
_chemical_formula_sum            'C36 H42 Cd2 Cl2 N6 S2'
_chemical_formula_weight         918.57

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'

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

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

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

_cell_length_a                   9.5643(6)
_cell_length_b                   9.6576(6)
_cell_length_c                   11.1260(7)
_cell_angle_alpha                104.832(2)
_cell_angle_beta                 105.857(2)
_cell_angle_gamma                91.085(2)
_cell_volume                     951.27(10)
_cell_formula_units_Z            1
_cell_measurement_temperature    133(2)
_cell_measurement_reflns_used    9290
_cell_measurement_theta_min      2.52
_cell_measurement_theta_max      26.08

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.603
_exptl_crystal_F_000             462
_exptl_transmission_factor_min   0.6607
_exptl_transmission_factor_max   0.7453
_exptl_crystal_size_max          0.147
_exptl_crystal_size_mid          0.144
_exptl_crystal_size_min          0.131
_exptl_absorpt_coefficient_mu    1.402
_shelx_estimated_absorpt_T_min   0.820
_shelx_estimated_absorpt_T_max   0.838
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6607
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2004)'
_exptl_special_details           
; 
 ? 
;
_diffrn_ambient_temperature      133(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         Imus
_diffrn_radiation_monochromator  'multi-layer optics'
_diffrn_measurement_device_type  'Bruker D8 Venture Photon 3'
_diffrn_measurement_method       'ω and ψ'
_diffrn_reflns_number            55715
_diffrn_reflns_av_unetI/netI     0.0157
_diffrn_reflns_av_R_equivalents  0.0399
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         2.224
_diffrn_reflns_theta_max         26.104
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measured_fraction_theta_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_point_group_measured_fraction_full 0.993
_reflns_number_total             3739
_reflns_number_gt                3650
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
;

_computing_data_collection       'APEX4 (Bruker AXS, 2018)'
_computing_cell_refinement       'SAINTPLUS (Bruker AXS, 2004)'
_computing_data_reduction        SAINTPLUS
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'SHELXLE (Hubschle, 2011)'
_computing_publication_material  'Mercury 2022.2.2 (CCDC, 2022)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0164P)²+0.4653P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3739
_refine_ls_number_parameters     255
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0144
_refine_ls_R_factor_gt           0.0140
_refine_ls_wR_factor_ref         0.0365
_refine_ls_wR_factor_gt          0.0363
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_restrained_S_all      1.054
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd 0.93109(2) 0.51414(2) 0.32725(2) 0.01598(4) Uani 1 1 d . . . . .
Cl1 Cl 1.05240(4) 0.37153(4) 0.16961(3) 0.02588(8) Uani 1 1 d . . . . .
S1 S 0.84578(3) 0.36334(3) 0.46548(3) 0.01742(7) Uani 1 1 d . . . . .
N1 N 0.92588(12) 0.73120(12) 0.25711(11) 0.0185(2) Uani 1 1 d . . . . .
C1 C 0.97401(15) 0.75085(15) 0.16015(13) 0.0212(3) Uani 1 1 d . . . . .
H1 H 1.010501 0.672392 0.110463 0.025 Uiso 1 1 calc R U . . .
N2 N 0.68940(13) 0.43562(13) 0.17058(11) 0.0222(2) Uani 1 1 d . . . . .
C2 C 0.97291(16) 0.88110(16) 0.12904(14) 0.0263(3) Uani 1 1 d . . . . .
H2 H 1.007833 0.891591 0.059406 0.032 Uiso 1 1 calc R U . . .
N3 N 0.74947(12) 0.66677(12) 0.40108(11) 0.0185(2) Uani 1 1 d . . . . .
C3 C 0.91990(17) 0.99551(16) 0.20148(15) 0.0286(3) Uani 1 1 d . . . . .
H3 H 0.920160 1.086661 0.183796 0.034 Uiso 1 1 calc R U . . .
C4 C 0.86645(16) 0.97509(15) 0.30017(15) 0.0257(3) Uani 1 1 d . . . . .
H4 H 0.826883 1.051204 0.349524 0.031 Uiso 1 1 calc R U . . .
C5 C 0.87165(15) 0.84132(14) 0.32585(13) 0.0197(3) Uani 1 1 d . . . . .
C6 C 0.82043(16) 0.81403(14) 0.43551(14) 0.0227(3) Uani 1 1 d . . . . .
H6A H 0.905034 0.828641 0.513738 0.027 Uiso 1 1 calc R U . . .
H6B H 0.750585 0.884091 0.456497 0.027 Uiso 1 1 calc R U . . .
C7 C 0.66151(19) 0.31007(18) 0.07922(15) 0.0321(3) Uani 1 1 d . . . . .
H7 H 0.741313 0.263034 0.057831 0.038 Uiso 1 1 calc R U . . .
C8 C 0.5221(2) 0.2458(2) 0.0147(2) 0.0518(5) Uani 1 1 d . . . . .
H8 H 0.505711 0.157057 -0.050788 0.062 Uiso 1 1 calc R U . . .
C9 C 0.4065(2) 0.3138(2) 0.0475(2) 0.0567(6) Uani 1 1 d . . . . .
H9 H 0.309090 0.271652 0.005162 0.068 Uiso 1 1 calc R U . . .
C10 C 0.43340(18) 0.4426(2) 0.14187(17) 0.0359(4) Uani 1 1 d . . . . .
H10 H 0.355317 0.490551 0.165951 0.043 Uiso 1 1 calc R U . . .
C11 C 0.57699(15) 0.50142(15) 0.20131(14) 0.0221(3) Uani 1 1 d . . . . .
C12 C 0.61103(15) 0.64778(15) 0.29726(14) 0.0231(3) Uani 1 1 d . . . . .
H12A H 0.614013 0.720918 0.249610 0.028 Uiso 1 1 calc R U . . .
H12B H 0.530468 0.666292 0.337599 0.028 Uiso 1 1 calc R U . . .
C13 C 0.72935(16) 0.63181(15) 0.51731(14) 0.0223(3) Uani 1 1 d . . . . .
H13A H 0.647239 0.681977 0.540626 0.027 Uiso 1 1 calc R U . . .
H13B H 0.818523 0.668654 0.590712 0.027 Uiso 1 1 calc R U . . .
C14 C 0.69849(15) 0.47137(15) 0.49886(14) 0.0221(3) Uani 1 1 d . . . . .
H14A H 0.608599 0.435196 0.426095 0.027 Uiso 1 1 calc R U . . .
H14B H 0.679402 0.457296 0.578220 0.027 Uiso 1 1 calc R U . . .
C15 C 0.4572(4) 0.0425(3) 0.3491(3) 0.0256(6) Uani 0.5 1 d . . P A -1
C16 C 0.5485(11) 0.0736(9) 0.4709(11) 0.0245(19) Uani 0.5 1 d . . P A -1
H16 H 0.625041 0.148353 0.494955 0.029 Uiso 0.5 1 calc R U P A -1
C17 C 0.5382(4) 0.0035(4) 0.5637(3) 0.0256(6) Uani 0.5 1 d . . P A -1
C18 C 0.4241(10) -0.1061(9) 0.5244(10) 0.0179(14) Uani 0.5 1 d . . P A -1
H18 H 0.412364 -0.157449 0.583914 0.021 Uiso 0.5 1 calc R U P A -1
C19 C 0.3298(3) -0.1404(3) 0.4028(3) 0.0247(6) Uani 0.5 1 d . . P A -1
H19 H 0.253577 -0.215262 0.379490 0.030 Uiso 0.5 1 calc R U P A -1
C20 C 0.3415(14) -0.0693(12) 0.3114(13) 0.0235(15) Uani 0.5 1 d . . P A -1
H20 H 0.274745 -0.094409 0.226711 0.028 Uiso 0.5 1 calc R U P A -1
C21 C 0.4708(4) 0.1244(4) 0.2540(4) 0.0388(8) Uani 0.5 1 d . . P A -1
H21A H 0.399368 0.195797 0.251405 0.058 Uiso 0.5 1 calc R U P A -1
H21B H 0.452498 0.057480 0.167470 0.058 Uiso 0.5 1 calc R U P A -1
H21C H 0.569551 0.173425 0.281185 0.058 Uiso 0.5 1 calc R U P A -1
C22 C 0.6393(14) 0.0388(13) 0.6940(14) 0.037(3) Uani 0.5 1 d . . P A -1
H22A H 0.711243 -0.032028 0.698466 0.056 Uiso 0.5 1 calc R U P A -1
H22B H 0.585193 0.037390 0.756885 0.056 Uiso 0.5 1 calc R U P A -1
H22C H 0.689660 0.134953 0.714350 0.056 Uiso 0.5 1 calc R U P A -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
Cd1 N1 2.4137(11) . ?
Cd1 N2 2.4519(12) . ?
Cd1 N3 2.4742(11) . ?
Cd1 Cl1 2.5010(3) . ?
Cd1 S1 2.6343(4) . ?
Cd1 S1 2.6628(4) 2_766 ?
S1 C14 1.8314(14) . ?
N1 C1 1.3359(18) . ?
N1 C5 1.3440(18) . ?
C1 C2 1.387(2) . ?
C1 H1 0.9500 . ?
N2 C7 1.335(2) . ?
N2 C11 1.3387(19) . ?
C2 C3 1.384(2) . ?
C2 H2 0.9500 . ?
N3 C12 1.4723(18) . ?
N3 C6 1.4740(17) . ?
N3 C13 1.4767(17) . ?
C3 C4 1.385(2) . ?
C3 H3 0.9500 . ?
C4 C5 1.392(2) . ?
C4 H4 0.9500 . ?
C5 C6 1.511(2) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 C8 1.377(3) . ?
C7 H7 0.9500 . ?
C8 C9 1.383(3) . ?
C8 H8 0.9500 . ?
C9 C10 1.374(3) . ?
C9 H9 0.9500 . ?
C10 C11 1.388(2) . ?
C10 H10 0.9500 . ?
C11 C12 1.505(2) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C14 1.5221(19) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C16 1.351(12) . ?
C15 C20 1.427(10) . ?
C15 C21 1.504(4) . ?
C16 C17 1.395(11) . ?
C16 H16 0.9500 . ?
C17 C18 1.400(7) . ?
C17 C22 1.457(15) . ?
C18 C19 1.359(11) . ?
C18 H18 0.9500 . ?
C19 C20 1.391(11) . ?
C19 H19 0.9500 . ?
C20 H20 0.9500 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 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
N1 Cd1 N2 87.63(4) . . ?
N1 Cd1 N3 69.41(4) . . ?
N2 Cd1 N3 70.61(4) . . ?
N1 Cd1 Cl1 96.98(3) . . ?
N2 Cd1 Cl1 91.25(3) . . ?
N3 Cd1 Cl1 157.22(3) . . ?
N1 Cd1 S1 149.01(3) . . ?
N2 Cd1 S1 85.87(3) . . ?
N3 Cd1 S1 79.86(3) . . ?
Cl1 Cd1 S1 113.412(12) . . ?
N1 Cd1 S1 90.21(3) . 2_766 ?
N2 Cd1 S1 165.44(3) . 2_766 ?
N3 Cd1 S1 95.16(3) . 2_766 ?
Cl1 Cd1 S1 103.307(12) . 2_766 ?
S1 Cd1 S1 88.608(11) . 2_766 ?
C14 S1 Cd1 96.92(5) . . ?
C14 S1 Cd1 101.63(5) . 2_766 ?
Cd1 S1 Cd1 91.393(11) . 2_766 ?
C1 N1 C5 118.69(12) . . ?
C1 N1 Cd1 126.08(9) . . ?
C5 N1 Cd1 115.21(9) . . ?
N1 C1 C2 122.70(13) . . ?
N1 C1 H1 118.7 . . ?
C2 C1 H1 118.7 . . ?
C7 N2 C11 118.57(13) . . ?
C7 N2 Cd1 122.18(10) . . ?
C11 N2 Cd1 116.68(9) . . ?
C3 C2 C1 118.68(14) . . ?
C3 C2 H2 120.7 . . ?
C1 C2 H2 120.7 . . ?
C12 N3 C6 110.86(11) . . ?
C12 N3 C13 112.10(11) . . ?
C6 N3 C13 110.53(11) . . ?
C12 N3 Cd1 111.50(8) . . ?
C6 N3 Cd1 103.41(8) . . ?
C13 N3 Cd1 108.07(8) . . ?
C2 C3 C4 119.00(13) . . ?
C2 C3 H3 120.5 . . ?
C4 C3 H3 120.5 . . ?
C3 C4 C5 118.95(14) . . ?
C3 C4 H4 120.5 . . ?
C5 C4 H4 120.5 . . ?
N1 C5 C4 121.95(13) . . ?
N1 C5 C6 116.58(12) . . ?
C4 C5 C6 121.45(13) . . ?
N3 C6 C5 111.51(11) . . ?
N3 C6 H6A 109.3 . . ?
C5 C6 H6A 109.3 . . ?
N3 C6 H6B 109.3 . . ?
C5 C6 H6B 109.3 . . ?
H6A C6 H6B 108.0 . . ?
N2 C7 C8 122.84(16) . . ?
N2 C7 H7 118.6 . . ?
C8 C7 H7 118.6 . . ?
C7 C8 C9 118.31(17) . . ?
C7 C8 H8 120.8 . . ?
C9 C8 H8 120.8 . . ?
C10 C9 C8 119.55(17) . . ?
C10 C9 H9 120.2 . . ?
C8 C9 H9 120.2 . . ?
C9 C10 C11 118.68(17) . . ?
C9 C10 H10 120.7 . . ?
C11 C10 H10 120.7 . . ?
N2 C11 C10 122.04(14) . . ?
N2 C11 C12 117.30(12) . . ?
C10 C11 C12 120.54(14) . . ?
N3 C12 C11 114.82(11) . . ?
N3 C12 H12A 108.6 . . ?
C11 C12 H12A 108.6 . . ?
N3 C12 H12B 108.6 . . ?
C11 C12 H12B 108.6 . . ?
H12A C12 H12B 107.5 . . ?
N3 C13 C14 113.48(11) . . ?
N3 C13 H13A 108.9 . . ?
C14 C13 H13A 108.9 . . ?
N3 C13 H13B 108.9 . . ?
C14 C13 H13B 108.9 . . ?
H13A C13 H13B 107.7 . . ?
C13 C14 S1 114.58(9) . . ?
C13 C14 H14A 108.6 . . ?
S1 C14 H14A 108.6 . . ?
C13 C14 H14B 108.6 . . ?
S1 C14 H14B 108.6 . . ?
H14A C14 H14B 107.6 . . ?
C16 C15 C20 118.5(6) . . ?
C16 C15 C21 122.3(4) . . ?
C20 C15 C21 119.2(5) . . ?
C15 C16 C17 124.5(5) . . ?
C15 C16 H16 117.8 . . ?
C17 C16 H16 117.8 . . ?
C16 C17 C18 116.0(7) . . ?
C16 C17 C22 123.1(5) . . ?
C18 C17 C22 120.8(6) . . ?
C19 C18 C17 121.2(7) . . ?
C19 C18 H18 119.4 . . ?
C17 C18 H18 119.4 . . ?
C18 C19 C20 122.1(6) . . ?
C18 C19 H19 119.0 . . ?
C20 C19 H19 119.0 . . ?
C19 C20 C15 117.7(9) . . ?
C19 C20 H20 121.1 . . ?
C15 C20 H20 121.1 . . ?
C15 C21 H21A 109.5 . . ?
C15 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C15 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C17 C22 H22A 109.5 . . ?
C17 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C17 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 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
C5 N1 C1 C2 1.3(2) . . . . ?
Cd1 N1 C1 C2 -177.21(10) . . . . ?
N1 C1 C2 C3 0.1(2) . . . . ?
C1 C2 C3 C4 -1.6(2) . . . . ?
C2 C3 C4 C5 1.8(2) . . . . ?
C1 N1 C5 C4 -1.0(2) . . . . ?
Cd1 N1 C5 C4 177.62(10) . . . . ?
C1 N1 C5 C6 -179.26(12) . . . . ?
Cd1 N1 C5 C6 -0.63(15) . . . . ?
C3 C4 C5 N1 -0.5(2) . . . . ?
C3 C4 C5 C6 177.62(13) . . . . ?
C12 N3 C6 C5 -67.35(14) . . . . ?
C13 N3 C6 C5 167.71(11) . . . . ?
Cd1 N3 C6 C5 52.26(12) . . . . ?
N1 C5 C6 N3 -37.45(17) . . . . ?
C4 C5 C6 N3 144.29(13) . . . . ?
C11 N2 C7 C8 0.4(2) . . . . ?
Cd1 N2 C7 C8 161.62(15) . . . . ?
N2 C7 C8 C9 -0.9(3) . . . . ?
C7 C8 C9 C10 0.5(4) . . . . ?
C8 C9 C10 C11 0.3(3) . . . . ?
C7 N2 C11 C10 0.5(2) . . . . ?
Cd1 N2 C11 C10 -161.76(12) . . . . ?
C7 N2 C11 C12 -175.55(13) . . . . ?
Cd1 N2 C11 C12 22.24(15) . . . . ?
C9 C10 C11 N2 -0.8(3) . . . . ?
C9 C10 C11 C12 175.05(18) . . . . ?
C6 N3 C12 C11 144.04(12) . . . . ?
C13 N3 C12 C11 -91.92(14) . . . . ?
Cd1 N3 C12 C11 29.40(14) . . . . ?
N2 C11 C12 N3 -35.62(18) . . . . ?
C10 C11 C12 N3 148.32(14) . . . . ?
C12 N3 C13 C14 72.49(14) . . . . ?
C6 N3 C13 C14 -163.28(11) . . . . ?
Cd1 N3 C13 C14 -50.79(13) . . . . ?
N3 C13 C14 S1 62.37(14) . . . . ?
Cd1 S1 C14 C13 -35.09(11) . . . . ?
Cd1 S1 C14 C13 57.78(11) 2_766 . . . ?
C20 C15 C16 C17 0.1(14) . . . . ?
C21 C15 C16 C17 178.2(6) . . . . ?
C15 C16 C17 C18 0.1(16) . . . . ?
C15 C16 C17 C22 179.4(9) . . . . ?
C16 C17 C18 C19 -0.2(15) . . . . ?
C22 C17 C18 C19 -179.6(9) . . . . ?
C17 C18 C19 C20 0.1(13) . . . . ?
C18 C19 C20 C15 0.1(14) . . . . ?
C16 C15 C20 C19 -0.2(14) . . . . ?
C21 C15 C20 C19 -178.4(6) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C1 H1 Cl1 0.95 2.92 3.4905(14) 119.6 2_765 yes
C4 H4 S1 0.95 2.94 3.7652(15) 146.0 1_565 yes
C7 H7 Cl1 0.95 2.95 3.5911(18) 126.1 . yes
C13 H13B Cl1 0.99 2.74 3.5466(15) 138.4 2_766 yes

_refine_diff_density_max         0.277
_refine_diff_density_min         -0.387
_refine_diff_density_rms         0.050



_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Methanol/m-xylene'
