# 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 2022

####################################################################### 
# 
# 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_fmmm
_database_code_depnum_ccdc_archive 'CCDC 2159555'
loop_
_audit_author_name
_audit_author_address
'Lijun Han'
;Zhejiang Normal University
China
;
_audit_update_record             
;
2022-06-13 deposited with the CCDC.	2022-08-24 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C10 H16 Cd Cl4 N2 S2'
_chemical_formula_weight         482.57

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      orthorhombic
_space_group_IT_number           69
_space_group_name_H-M_alt        'F m m m'
_space_group_name_Hall           '-F 2 2'

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

_cell_length_a                   7.459(4)
_cell_length_b                   7.598(3)
_cell_length_c                   31.724(13)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1797.8(14)
_cell_formula_units_Z            4
_cell_measurement_temperature    430(2)
_cell_measurement_reflns_used    2233
_cell_measurement_theta_min      3.85
_cell_measurement_theta_max      21.76

_exptl_crystal_description       prism
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.783
_exptl_crystal_F_000             952
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    2.029
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      430(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            8381
_diffrn_reflns_av_unetI/netI     0.0358
_diffrn_reflns_av_R_equivalents  0.0911
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_theta_min         2.568
_diffrn_reflns_theta_max         24.480
_diffrn_reflns_theta_full        24.480
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             448
_reflns_number_gt                441
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0100P)²+800.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   difmap
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_extinction_coef       0.0060(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         448
_refine_ls_number_parameters     44
_refine_ls_number_restraints     166
_refine_ls_R_factor_all          0.1397
_refine_ls_R_factor_gt           0.1380
_refine_ls_wR_factor_ref         0.3469
_refine_ls_wR_factor_gt          0.3462
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_restrained_S_all      42.332
_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
N1 N 1.000000 1.000000 0.069060 0.218(4) Uani 1 4 d DS TU P . .
H1A H 1.000000 1.087560 0.050420 0.261 Uiso 0.125 1 d R U P A -1
H1B H 1.097430 0.934140 0.065380 0.261 Uiso 0.5 1 d R U P A -1
H1C H 0.902570 0.934140 0.065380 0.261 Uiso 0.5 1 d R U P A -1
C1 C 1.000000 1.075668 0.113410 0.243(5) Uani 0.5 2 d DS TU P . .
H1D H 1.106190 1.149380 0.113450 0.292 Uiso 0.25 1 d R U P . .
H1E H 0.893810 1.149380 0.113450 0.292 Uiso 0.25 1 d R U P . .
C2 C 1.000000 1.000000 0.15707(2) 0.239(5) Uani 1 4 d DS TU P . .
Cd1 Cd 0.000000 0.500000 0.000000 0.0471(6) Uani 1 8 d S TU P . .
Cl2 Cl 0.250000 0.250000 0.000000 0.101(3) Uani 1 4 d S TU P . .
Cl1 Cl 0.000000 0.500000 0.0788(3) 0.134(4) Uani 1 4 d S TU P . .
S1 S 1.000000 1.162371 0.192801 0.263(5) Uani 0.5 2 d DS TU P . .
C4 C 1.000000 0.85439(5) 0.22849(2) 0.245(5) Uani 0.5 2 d DS TU P . .
H4 H 1.000000 0.768175 0.249297 0.294 Uiso 0.25 2 d R U P . .
C3 C 1.000000 1.05067(6) 0.23365(2) 0.244(5) Uani 0.5 2 d DS TU P . .
H3 H 1.000000 1.168960 0.242841 0.293 Uiso 0.25 2 d DR U P . .
C5 C 1.000000 0.830980 0.181530 0.248(5) Uani 0.5 2 d DS TU P . .
H5 H 1.000000 0.721030 0.168680 0.297 Uiso 0.25 2 d R U P . .


_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
N1 N1 0.0000 2_775 ?
N1 N1 0.0000 19_575 ?
N1 N1 0.0000 20_755 ?
N1 C1 1.5199(6) . ?
N1 C1 1.5199(6) 2_775 ?
N1 H1A 0.8901 . ?
N1 H1B 0.8900 . ?
N1 H1C 0.8900 . ?
C1 C1 0.0000 20_755 ?
C1 C2 1.4998(6) . ?
C1 H1D 0.9700 . ?
C1 H1E 0.9700 . ?
C2 C5 1.5004(6) 19_575 ?
C2 C5 1.5004(6) 2_775 ?
C2 C5 1.5004(6) . ?
C2 S1 1.6753(6) . ?
C2 S1 1.6753(6) 19_575 ?
C2 S1 1.6753(6) 2_775 ?
Cd1 Cl1 2.499(8) . ?
Cd1 Cl1 2.499(8) 17_565 ?
Cd1 Cl2 2.6618(9) 15 ?
Cd1 Cl2 2.6618(9) 3 ?
Cd1 Cl2 2.6618(9) . ?
Cd1 Cl2 2.6618(9) 13_455 ?
S1 C3 1.5491(7) 20_755 ?
S1 C3 1.5491(7) . ?
S1 H3 1.5883 . ?
S1 H5 1.1706 19_575 ?
C4 H4 0.9300 . ?
C4 C5 1.5002(8) . ?
C4 C3 1.5004(9) . ?
C4 H4 0.9300 . ?
C4 H3 0.4887 2_775 ?
C4 H4 1.1679 8_565 ?
C3 C3 0.0000(12) 20_755 ?
C3 H3 0.9449 . ?
C3 C5 1.8822(8) 19_575 ?
C3 C5 1.8822(8) 2_775 ?
C3 H3 0.9449 . ?
C5 H5 0.9296 . ?

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 N1 N1 0.0 2_775 19_575 ?
N1 N1 N1 0.0 2_775 20_755 ?
N1 N1 N1 0.0 19_575 20_755 ?
N1 N1 C1 0.0 2_775 . ?
N1 N1 C1 0.0 19_575 . ?
N1 N1 C1 0.0 20_755 . ?
N1 N1 C1 0.0 2_775 2_775 ?
N1 N1 C1 0.0 19_575 2_775 ?
N1 N1 C1 0.0 20_755 2_775 ?
C1 N1 C1 44.45(2) . 2_775 ?
N1 N1 H1A 0.0 2_775 . ?
N1 N1 H1A 0.0 19_575 . ?
N1 N1 H1A 0.0 20_755 . ?
C1 N1 H1A 109.4 . . ?
C1 N1 H1A 153.9 2_775 . ?
N1 N1 H1B 0.0 2_775 . ?
N1 N1 H1B 0.0 19_575 . ?
N1 N1 H1B 0.0 20_755 . ?
C1 N1 H1B 109.5 . . ?
C1 N1 H1B 84.8 2_775 . ?
H1A N1 H1B 109.5 . . ?
N1 N1 H1C 0.0 2_775 . ?
N1 N1 H1C 0.0 19_575 . ?
N1 N1 H1C 0.0 20_755 . ?
C1 N1 H1C 109.5 . . ?
C1 N1 H1C 84.8 2_775 . ?
H1A N1 H1C 109.5 . . ?
H1B N1 H1C 109.5 . . ?
C1 C1 C2 0(5) 20_755 . ?
C1 C1 N1 0.0 20_755 2_775 ?
C2 C1 N1 135.23(2) . 2_775 ?
C1 C1 N1 0.0 20_755 20_755 ?
C2 C1 N1 135.23(2) . 20_755 ?
N1 C1 N1 0.0 2_775 20_755 ?
C1 C1 N1 0.0 20_755 . ?
C2 C1 N1 135.23(2) . . ?
N1 C1 N1 0.0 2_775 . ?
N1 C1 N1 0.0 20_755 . ?
C1 C1 N1 0.0 20_755 19_575 ?
C2 C1 N1 135.23(2) . 19_575 ?
N1 C1 N1 0.0 2_775 19_575 ?
N1 C1 N1 0.0 20_755 19_575 ?
N1 C1 N1 0.0 . 19_575 ?
C1 C1 H1D 0.0 20_755 . ?
C2 C1 H1D 102.7 . . ?
N1 C1 H1D 102.7 2_775 . ?
N1 C1 H1D 102.7 20_755 . ?
N1 C1 H1D 102.7 . . ?
N1 C1 H1D 102.7 19_575 . ?
C1 C1 H1E 0.0 20_755 . ?
C2 C1 H1E 102.7 . . ?
N1 C1 H1E 102.7 2_775 . ?
N1 C1 H1E 102.7 20_755 . ?
N1 C1 H1E 102.7 . . ?
N1 C1 H1E 102.7 19_575 . ?
H1D C1 H1E 109.5 . . ?
C1 C2 C1 0.0 19_575 2_775 ?
C1 C2 C1 45.08(3) 19_575 . ?
C1 C2 C1 45.08(3) 2_775 . ?
C1 C2 C1 45.08(3) 19_575 20_755 ?
C1 C2 C1 45.08(3) 2_775 20_755 ?
C1 C2 C1 0.0 . 20_755 ?
C1 C2 C5 143.678(18) 19_575 19_575 ?
C1 C2 C5 143.678(18) 2_775 19_575 ?
C1 C2 C5 98.59(3) . 19_575 ?
C1 C2 C5 98.59(3) 20_755 19_575 ?
C1 C2 C5 143.678(18) 19_575 2_775 ?
C1 C2 C5 143.678(18) 2_775 2_775 ?
C1 C2 C5 98.59(3) . 2_775 ?
C1 C2 C5 98.59(3) 20_755 2_775 ?
C5 C2 C5 0.0 19_575 2_775 ?
C1 C2 C5 98.59(3) 19_575 . ?
C1 C2 C5 98.59(3) 2_775 . ?
C1 C2 C5 143.678(18) . . ?
C1 C2 C5 143.678(18) 20_755 . ?
C5 C2 C5 117.73(4) 19_575 . ?
C5 C2 C5 117.73(4) 2_775 . ?
C1 C2 S1 155.114(15) 19_575 . ?
C1 C2 S1 155.114(15) 2_775 . ?
C1 C2 S1 110.03(3) . . ?
C1 C2 S1 110.03(3) 20_755 . ?
C5 C2 S1 11.436(4) 19_575 . ?
C5 C2 S1 11.436(4) 2_775 . ?
C5 C2 S1 106.29(4) . . ?
C1 C2 S1 110.03(3) 19_575 19_575 ?
C1 C2 S1 110.03(3) 2_775 19_575 ?
C1 C2 S1 155.114(15) . 19_575 ?
C1 C2 S1 155.114(15) 20_755 19_575 ?
C5 C2 S1 106.29(4) 19_575 19_575 ?
C5 C2 S1 106.29(4) 2_775 19_575 ?
C5 C2 S1 11.436(3) . 19_575 ?
S1 C2 S1 94.86(4) . 19_575 ?
C1 C2 S1 110.03(3) 19_575 2_775 ?
C1 C2 S1 110.03(3) 2_775 2_775 ?
C1 C2 S1 155.114(15) . 2_775 ?
C1 C2 S1 155.114(15) 20_755 2_775 ?
C5 C2 S1 106.29(4) 19_575 2_775 ?
C5 C2 S1 106.29(4) 2_775 2_775 ?
C5 C2 S1 11.436(3) . 2_775 ?
S1 C2 S1 94.86(4) . 2_775 ?
S1 C2 S1 0.0 19_575 2_775 ?
Cl1 Cd1 Cl1 180.0 . 17_565 ?
Cl1 Cd1 Cl2 90.0 . 15 ?
Cl1 Cd1 Cl2 90.0 17_565 15 ?
Cl1 Cd1 Cl2 90.0 . 3 ?
Cl1 Cd1 Cl2 90.0 17_565 3 ?
Cl2 Cd1 Cl2 180.0 15 3 ?
Cl1 Cd1 Cl2 90.0 . . ?
Cl1 Cd1 Cl2 90.0 17_565 . ?
Cl2 Cd1 Cl2 91.06(4) 15 . ?
Cl2 Cd1 Cl2 88.94(4) 3 . ?
Cl1 Cd1 Cl2 90.0 . 13_455 ?
Cl1 Cd1 Cl2 90.0 17_565 13_455 ?
Cl2 Cd1 Cl2 88.94(4) 15 13_455 ?
Cl2 Cd1 Cl2 91.06(4) 3 13_455 ?
Cl2 Cd1 Cl2 180.0 . 13_455 ?
Cd1 Cl2 Cd1 180.0 13_545 . ?
C3 S1 C3 0.00(3) 20_755 . ?
C3 S1 C2 99.35(4) 20_755 . ?
C3 S1 C2 99.35(4) . . ?
C3 S1 H3 35.0 20_755 . ?
C3 S1 H3 35.0 . . ?
C2 S1 H3 134.4 . . ?
C3 S1 H5 164.039(15) 20_755 19_575 ?
C3 S1 H5 164.039(15) . 19_575 ?
C2 S1 H5 96.61(4) . 19_575 ?
H3 S1 H5 129.0 . 19_575 ?
H4 C4 S1 128.8 . 19_575 ?
H4 C4 S1 128.8 . 2_775 ?
S1 C4 S1 0.0 19_575 2_775 ?
H4 C4 C5 128.4 . . ?
S1 C4 C5 0.391(5) 19_575 . ?
S1 C4 C5 0.391(5) 2_775 . ?
H4 C4 C3 128.5 . . ?
S1 C4 C3 102.69(3) 19_575 . ?
S1 C4 C3 102.69(3) 2_775 . ?
C5 C4 C3 103.08(3) . . ?
H4 C4 H4 0.0 . . ?
S1 C4 H4 128.8 19_575 . ?
S1 C4 H4 128.8 2_775 . ?
C5 C4 H4 128.4 . . ?
C3 C4 H4 128.5 . . ?
H4 C4 H3 23.5 . 2_775 ?
S1 C4 H3 152.30(9) 19_575 2_775 ?
S1 C4 H3 152.30(9) 2_775 2_775 ?
C5 C4 H3 151.91(9) . 2_775 ?
C3 C4 H3 105.01(9) . 2_775 ?
H4 C4 H3 23.5 . 2_775 ?
H4 C4 H4 8.1 . 8_565 ?
S1 C4 H4 120.70(6) 19_575 8_565 ?
S1 C4 H4 120.70(6) 2_775 8_565 ?
C5 C4 H4 120.31(6) . 8_565 ?
C3 C4 H4 136.61(7) . 8_565 ?
H4 C4 H4 8.1 . 8_565 ?
H3 C4 H4 31.6 2_775 8_565 ?
C3 C3 C4 0(10) 20_755 19_575 ?
C3 C3 C4 0(10) 20_755 2_775 ?
C4 C3 C4 0.00(7) 19_575 2_775 ?
C3 C3 H3 0.0 20_755 . ?
C4 C3 H3 30.8 19_575 . ?
C4 C3 H3 30.8 2_775 . ?
C3 C3 C4 0(10) 20_755 . ?
C4 C3 C4 160.94(8) 19_575 . ?
C4 C3 C4 160.94(8) 2_775 . ?
H3 C3 C4 168.3 . . ?
C3 C3 S1 0.000(15) 20_755 . ?
C4 C3 S1 43.98(5) 19_575 . ?
C4 C3 S1 43.98(5) 2_775 . ?
H3 C3 S1 74.7 . . ?
C4 C3 S1 116.95(4) . . ?
C3 C3 C5 0.000(13) 20_755 19_575 ?
C4 C3 C5 48.67(5) 19_575 19_575 ?
C4 C3 C5 48.67(5) 2_775 19_575 ?
H3 C3 C5 79.4 . 19_575 ?
C4 C3 C5 112.27(4) . 19_575 ?
S1 C3 C5 4.682(3) . 19_575 ?
C3 C3 C5 0.000(13) 20_755 2_775 ?
C4 C3 C5 48.67(5) 19_575 2_775 ?
C4 C3 C5 48.67(5) 2_775 2_775 ?
H3 C3 C5 79.4 . 2_775 ?
C4 C3 C5 112.27(4) . 2_775 ?
S1 C3 C5 4.682(3) . 2_775 ?
C5 C3 C5 0.0 19_575 2_775 ?
C3 C3 S1 0.000(13) 20_755 2_775 ?
C4 C3 S1 128.53(6) 19_575 2_775 ?
C4 C3 S1 128.53(6) 2_775 2_775 ?
H3 C3 S1 159.3 . 2_775 ?
C4 C3 S1 32.41(2) . 2_775 ?
S1 C3 S1 84.54(4) . 2_775 ?
C5 C3 S1 79.86(4) 19_575 2_775 ?
C5 C3 S1 79.86(4) 2_775 2_775 ?
C3 C3 S1 0.000(13) 20_755 19_575 ?
C4 C3 S1 128.53(6) 19_575 19_575 ?
C4 C3 S1 128.53(6) 2_775 19_575 ?
H3 C3 S1 159.3 . 19_575 ?
C4 C3 S1 32.41(2) . 19_575 ?
S1 C3 S1 84.54(4) . 19_575 ?
C5 C3 S1 79.86(4) 19_575 19_575 ?
C5 C3 S1 79.86(4) 2_775 19_575 ?
S1 C3 S1 0.0 2_775 19_575 ?
C3 C3 H3 0.0 20_755 . ?
C4 C3 H3 30.8 19_575 . ?
C4 C3 H3 30.8 2_775 . ?
H3 C3 H3 0.0 . . ?
C4 C3 H3 168.3 . . ?
S1 C3 H3 74.7 . . ?
C5 C3 H3 79.4 19_575 . ?
C5 C3 H3 79.4 2_775 . ?
S1 C3 H3 159.3 2_775 . ?
S1 C3 H3 159.3 19_575 . ?
C3 C3 H4 0(10) 20_755 19_575 ?
C4 C3 H4 32.62(4) 19_575 19_575 ?
C4 C3 H4 32.62(4) 2_775 19_575 ?
H3 C3 H4 1.9 . 19_575 ?
C4 C3 H4 166.44(5) . 19_575 ?
S1 C3 H4 76.61(4) . 19_575 ?
C5 C3 H4 81.29(4) 19_575 19_575 ?
C5 C3 H4 81.29(4) 2_775 19_575 ?
S1 C3 H4 161.15(4) 2_775 19_575 ?
S1 C3 H4 161.15(4) 19_575 19_575 ?
H3 C3 H4 1.9 . 19_575 ?
S1 C5 S1 0.0 19_575 2_775 ?
S1 C5 C4 1.235(15) 19_575 . ?
S1 C5 C4 1.235(15) 2_775 . ?
S1 C5 C2 113.09(2) 19_575 . ?
S1 C5 C2 113.09(2) 2_775 . ?
C4 C5 C2 114.33(3) . . ?
S1 C5 H5 124.1 19_575 . ?
S1 C5 H5 124.1 2_775 . ?
C4 C5 H5 122.8 . . ?
C2 C5 H5 122.9 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 N1 C1 C1 0.0 2_775 . . 20_755 ?
N1 N1 C1 C1 0.0 19_575 . . 20_755 ?
N1 N1 C1 C1 0.0 20_755 . . 20_755 ?
C1 N1 C1 C1 0.0 2_775 . . 20_755 ?
N1 N1 C1 C2 0.0 2_775 . . . ?
N1 N1 C1 C2 0.0 19_575 . . . ?
N1 N1 C1 C2 0.0 20_755 . . . ?
C1 N1 C1 C2 0.0 2_775 . . . ?
N1 N1 C1 N1 0.0 19_575 . . 2_775 ?
N1 N1 C1 N1 0.0 20_755 . . 2_775 ?
C1 N1 C1 N1 0.0 2_775 . . 2_775 ?
N1 N1 C1 N1 0.0 2_775 . . 20_755 ?
N1 N1 C1 N1 0.0 19_575 . . 20_755 ?
C1 N1 C1 N1 0.0 2_775 . . 20_755 ?
N1 N1 C1 N1 0.0 2_775 . . 19_575 ?
N1 N1 C1 N1 0.0 20_755 . . 19_575 ?
C1 N1 C1 N1 0.0 2_775 . . 19_575 ?
C1 C1 C2 C1 0.0 20_755 . . 19_575 ?
N1 C1 C2 C1 0.0 2_775 . . 19_575 ?
N1 C1 C2 C1 0.0 20_755 . . 19_575 ?
N1 C1 C2 C1 0.0 . . . 19_575 ?
N1 C1 C2 C1 0.0 19_575 . . 19_575 ?
C1 C1 C2 C1 0.0 20_755 . . 2_775 ?
N1 C1 C2 C1 0.0 2_775 . . 2_775 ?
N1 C1 C2 C1 0.0 20_755 . . 2_775 ?
N1 C1 C2 C1 0.0 . . . 2_775 ?
N1 C1 C2 C1 0.0 19_575 . . 2_775 ?
N1 C1 C2 C1 0(5) 2_775 . . 20_755 ?
N1 C1 C2 C1 0(5) 20_755 . . 20_755 ?
N1 C1 C2 C1 0(5) . . . 20_755 ?
N1 C1 C2 C1 0(5) 19_575 . . 20_755 ?
C1 C1 C2 C5 0.0 20_755 . . 19_575 ?
N1 C1 C2 C5 180.0 2_775 . . 19_575 ?
N1 C1 C2 C5 180.0 20_755 . . 19_575 ?
N1 C1 C2 C5 180.0 . . . 19_575 ?
N1 C1 C2 C5 180.0 19_575 . . 19_575 ?
C1 C1 C2 C5 0.0 20_755 . . 2_775 ?
N1 C1 C2 C5 180.0 2_775 . . 2_775 ?
N1 C1 C2 C5 180.0 20_755 . . 2_775 ?
N1 C1 C2 C5 180.0 . . . 2_775 ?
N1 C1 C2 C5 180.0 19_575 . . 2_775 ?
C1 C1 C2 C5 0.0 20_755 . . . ?
N1 C1 C2 C5 0.0 2_775 . . . ?
N1 C1 C2 C5 0.0 20_755 . . . ?
N1 C1 C2 C5 0.0 . . . . ?
N1 C1 C2 C5 0.0 19_575 . . . ?
C1 C1 C2 S1 0.0 20_755 . . . ?
N1 C1 C2 S1 180.0 2_775 . . . ?
N1 C1 C2 S1 180.0 20_755 . . . ?
N1 C1 C2 S1 180.0 . . . . ?
N1 C1 C2 S1 180.0 19_575 . . . ?
C1 C1 C2 S1 0.0 20_755 . . 19_575 ?
N1 C1 C2 S1 0.0 2_775 . . 19_575 ?
N1 C1 C2 S1 0.0 20_755 . . 19_575 ?
N1 C1 C2 S1 0.0 . . . 19_575 ?
N1 C1 C2 S1 0.0 19_575 . . 19_575 ?
C1 C1 C2 S1 0.0 20_755 . . 2_775 ?
N1 C1 C2 S1 0.0 2_775 . . 2_775 ?
N1 C1 C2 S1 0.0 20_755 . . 2_775 ?
N1 C1 C2 S1 0.0 . . . 2_775 ?
N1 C1 C2 S1 0.0 19_575 . . 2_775 ?
C1 C2 S1 C3 180.000(0) 19_575 . . 20_755 ?
C1 C2 S1 C3 180.000(0) 2_775 . . 20_755 ?
C1 C2 S1 C3 180.000(0) . . . 20_755 ?
C1 C2 S1 C3 180.000(0) 20_755 . . 20_755 ?
C5 C2 S1 C3 180.000(0) 19_575 . . 20_755 ?
C5 C2 S1 C3 180.000(0) 2_775 . . 20_755 ?
C5 C2 S1 C3 0.000(0) . . . 20_755 ?
S1 C2 S1 C3 0.000(0) 19_575 . . 20_755 ?
S1 C2 S1 C3 0.000(0) 2_775 . . 20_755 ?
C1 C2 S1 C3 180.000(0) 19_575 . . . ?
C1 C2 S1 C3 180.000(0) 2_775 . . . ?
C1 C2 S1 C3 180.000(0) . . . . ?
C1 C2 S1 C3 180.000(0) 20_755 . . . ?
C5 C2 S1 C3 180.000(0) 19_575 . . . ?
C5 C2 S1 C3 180.000(0) 2_775 . . . ?
C5 C2 S1 C3 0.000(0) . . . . ?
S1 C2 S1 C3 0.000(0) 19_575 . . . ?
S1 C2 S1 C3 0.000(0) 2_775 . . . ?
H4 C4 C3 C3 0.0 . . . 20_755 ?
S1 C4 C3 C3 0.0(9) 19_575 . . 20_755 ?
S1 C4 C3 C3 0.0(9) 2_775 . . 20_755 ?
C5 C4 C3 C3 0.0(9) . . . 20_755 ?
H4 C4 C3 C4 180.0 . . . 19_575 ?
S1 C4 C3 C4 0.000(1) 19_575 . . 19_575 ?
S1 C4 C3 C4 0.000(1) 2_775 . . 19_575 ?
C5 C4 C3 C4 0.000(1) . . . 19_575 ?
H4 C4 C3 C4 180.0 . . . 2_775 ?
S1 C4 C3 C4 0.000(1) 19_575 . . 2_775 ?
S1 C4 C3 C4 0.000(1) 2_775 . . 2_775 ?
C5 C4 C3 C4 0.000(1) . . . 2_775 ?
H4 C4 C3 H3 0.0 . . . . ?
S1 C4 C3 H3 180.0 19_575 . . . ?
S1 C4 C3 H3 180.0 2_775 . . . ?
C5 C4 C3 H3 180.0 . . . . ?
H4 C4 C3 S1 180.0 . . . . ?
S1 C4 C3 S1 0.000(0) 19_575 . . . ?
S1 C4 C3 S1 0.000(0) 2_775 . . . ?
C5 C4 C3 S1 0.000(0) . . . . ?
H4 C4 C3 C5 180.0 . . . 19_575 ?
S1 C4 C3 C5 0.000(0) 19_575 . . 19_575 ?
S1 C4 C3 C5 0.000(0) 2_775 . . 19_575 ?
C5 C4 C3 C5 0.000(0) . . . 19_575 ?
H4 C4 C3 C5 180.0 . . . 2_775 ?
S1 C4 C3 C5 0.000(0) 19_575 . . 2_775 ?
S1 C4 C3 C5 0.000(0) 2_775 . . 2_775 ?
C5 C4 C3 C5 0.000(0) . . . 2_775 ?
H4 C4 C3 S1 180.0 . . . 2_775 ?
S1 C4 C3 S1 0.000(0) 19_575 . . 2_775 ?
C5 C4 C3 S1 0.000(0) . . . 2_775 ?
H4 C4 C3 S1 180.0 . . . 19_575 ?
S1 C4 C3 S1 0.000(0) 2_775 . . 19_575 ?
C5 C4 C3 S1 0.000(0) . . . 19_575 ?
C2 S1 C3 C3 0(84) . . . 20_755 ?
C3 S1 C3 C4 0.00(11) 20_755 . . 19_575 ?
C2 S1 C3 C4 180.000(0) . . . 19_575 ?
C3 S1 C3 C4 0.00(11) 20_755 . . 2_775 ?
C2 S1 C3 C4 180.000(0) . . . 2_775 ?
C3 S1 C3 H3 0.0 20_755 . . . ?
C2 S1 C3 H3 180.0 . . . . ?
C3 S1 C3 C4 0(84) 20_755 . . . ?
C2 S1 C3 C4 0.000(0) . . . . ?
C3 S1 C3 C5 0(84) 20_755 . . 19_575 ?
C2 S1 C3 C5 0.000(1) . . . 19_575 ?
C3 S1 C3 C5 0(84) 20_755 . . 2_775 ?
C2 S1 C3 C5 0.000(1) . . . 2_775 ?
C3 S1 C3 S1 0(84) 20_755 . . 2_775 ?
C2 S1 C3 S1 0.0 . . . 2_775 ?
C3 S1 C3 S1 0(84) 20_755 . . 19_575 ?
C2 S1 C3 S1 0.0 . . . 19_575 ?
H4 C4 C5 S1 180.0 . . . 19_575 ?
S1 C4 C5 S1 0.000(18) 2_775 . . 19_575 ?
C3 C4 C5 S1 -0.001(0) . . . 19_575 ?
H4 C4 C5 S1 180.0 . . . 2_775 ?
S1 C4 C5 S1 0.000(18) 19_575 . . 2_775 ?
C3 C4 C5 S1 -0.001(0) . . . 2_775 ?
H4 C4 C5 C2 180.0 . . . . ?
S1 C4 C5 C2 0.001(18) 19_575 . . . ?
S1 C4 C5 C2 0.001(18) 2_775 . . . ?
C3 C4 C5 C2 0.000(0) . . . . ?
C1 C2 C5 S1 180.0 19_575 . . 19_575 ?
C1 C2 C5 S1 180.0 2_775 . . 19_575 ?
C1 C2 C5 S1 180.0 . . . 19_575 ?
C1 C2 C5 S1 180.0 20_755 . . 19_575 ?
C5 C2 C5 S1 0.0 19_575 . . 19_575 ?
C5 C2 C5 S1 0.0 2_775 . . 19_575 ?
S1 C2 C5 S1 0.0 . . . 19_575 ?
S1 C2 C5 S1 0.0 2_775 . . 19_575 ?
C1 C2 C5 S1 180.0 19_575 . . 2_775 ?
C1 C2 C5 S1 180.0 2_775 . . 2_775 ?
C1 C2 C5 S1 180.0 . . . 2_775 ?
C1 C2 C5 S1 180.0 20_755 . . 2_775 ?
C5 C2 C5 S1 0.0 19_575 . . 2_775 ?
C5 C2 C5 S1 0.0 2_775 . . 2_775 ?
S1 C2 C5 S1 0.0 . . . 2_775 ?
S1 C2 C5 S1 0.0 19_575 . . 2_775 ?
C1 C2 C5 C4 180.000(0) 19_575 . . . ?
C1 C2 C5 C4 180.000(0) 2_775 . . . ?
C1 C2 C5 C4 180.000(0) . . . . ?
C1 C2 C5 C4 180.000(0) 20_755 . . . ?
C5 C2 C5 C4 0.000(0) 19_575 . . . ?
C5 C2 C5 C4 0.000(0) 2_775 . . . ?
S1 C2 C5 C4 0.000(0) . . . . ?
S1 C2 C5 C4 0.000(0) 19_575 . . . ?
S1 C2 C5 C4 0.000(0) 2_775 . . . ?

_refine_diff_density_max         3.161
_refine_diff_density_min         -2.052
_refine_diff_density_rms         0.350


# start Validation Reply Form
_vrf_PLAT242_fmmm                
;
PROBLEM: Low    'MainMol' Ueq as Compared to Neighbors of        Cd1 Check 
RESPONSE: This question is caused by high temperature of 430K.
;
# end Validation Reply Form
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1
_database_code_depnum_ccdc_archive 'CCDC 2159554'
loop_
_audit_author_name
_audit_author_address
'Lijun Han'
;Zhejiang Normal University
China
;
_audit_update_record             
;
2022-06-13 deposited with the CCDC.	2022-08-24 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C10 H16 Cd Cl4 N2 S2'
_chemical_formula_weight         482.57

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'
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      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'

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

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

_cell_length_a                   7.5349(7)
_cell_length_b                   7.3677(7)
_cell_length_c                   31.746(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1762.4(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    303(2)
_cell_measurement_reflns_used    7977
_cell_measurement_theta_min      3.87
_cell_measurement_theta_max      30.02

_exptl_crystal_description       prism
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.819
_exptl_crystal_F_000             952
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    2.070
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      303(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            10768
_diffrn_reflns_av_unetI/netI     0.0574
_diffrn_reflns_av_R_equivalents  0.0741
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -43
_diffrn_reflns_limit_l_max       43
_diffrn_reflns_theta_min         2.993
_diffrn_reflns_theta_max         29.613
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.877
_diffrn_measured_fraction_theta_full 0.977
_diffrn_reflns_Laue_measured_fraction_max 0.877
_diffrn_reflns_Laue_measured_fraction_full 0.977
_diffrn_reflns_point_group_measured_fraction_max 0.877
_diffrn_reflns_point_group_measured_fraction_full 0.977
_reflns_number_total             2179
_reflns_number_gt                1488
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1071P)²+16.8779P] 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         2179
_refine_ls_number_parameters     89
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1088
_refine_ls_R_factor_gt           0.0689
_refine_ls_wR_factor_ref         0.2653
_refine_ls_wR_factor_gt          0.1724
_refine_ls_goodness_of_fit_ref   1.177
_refine_ls_restrained_S_all      1.177
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd 0.500000 0.000000 0.500000 0.0327(4) Uani 1 2 d S . P . .
Cl1 Cl 0.2204(3) 0.2214(3) 0.48927(8) 0.0431(6) Uani 1 1 d . . . . .
Cl3 Cl 0.5560(4) 0.0172(3) 0.42052(7) 0.0442(6) Uani 1 1 d . . . . .
S4 S 0.6127(6) 0.6723(6) 0.67975(13) 0.0911(13) Uani 1 1 d . . . . .
C4 C 0.5142(14) 0.5060(14) 0.6499(5) 0.054(3) Uani 1 1 d . . . . .
C3 C 0.3692(13) 0.4220(16) 0.6720(3) 0.049(2) Uani 1 1 d . . . . .
H3 H 0.299785 0.326465 0.662269 0.059 Uiso 1 1 calc R U . . .
C5 C 0.5821(14) 0.4538(15) 0.6082(3) 0.054(3) Uani 1 1 d . . . . .
H5A H 0.576686 0.322735 0.605546 0.065 Uiso 1 1 calc R U . . .
H5B H 0.705562 0.489722 0.606099 0.065 Uiso 1 1 calc R U . . .
C2 C 0.351(2) 0.511(2) 0.7113(4) 0.080(4) Uani 1 1 d . . . . .
H2 H 0.261889 0.480542 0.730288 0.096 Uiso 1 1 calc R U . . .
C1 C 0.469(2) 0.641(2) 0.7195(4) 0.081(4) Uani 1 1 d . . . . .
H1 H 0.471067 0.706469 0.744516 0.098 Uiso 1 1 calc R U . . .
N2 N 0.4792(11) 0.5390(12) 0.5725(3) 0.046(2) Uani 1 1 d . . . . .
H2A H 0.367709 0.499209 0.573058 0.069 Uiso 1 1 calc R U . . .
H2B H 0.529150 0.508749 0.548104 0.069 Uiso 1 1 calc R U . . .
H2C H 0.480211 0.659134 0.575359 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
Cd1 Cl3 2.561(2) 5_656 ?
Cd1 Cl3 2.561(2) . ?
Cd1 Cl1 2.663(2) 4_556 ?
Cd1 Cl1 2.663(2) 8_655 ?
Cd1 Cl1 2.686(2) 5_656 ?
Cd1 Cl1 2.686(2) . ?
S4 C1 1.682(16) . ?
S4 C4 1.719(12) . ?
C4 C3 1.439(15) . ?
C4 C5 1.468(18) . ?
C3 C2 1.416(17) . ?
C3 H3 0.9300 . ?
C5 N2 1.510(13) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C2 C1 1.33(2) . ?
C2 H2 0.9300 . ?
C1 H1 0.9300 . ?
N2 H2A 0.8900 . ?
N2 H2B 0.8900 . ?
N2 H2C 0.8900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cl3 Cd1 Cl3 180.0 5_656 . ?
Cl3 Cd1 Cl1 90.86(8) 5_656 4_556 ?
Cl3 Cd1 Cl1 89.14(8) . 4_556 ?
Cl3 Cd1 Cl1 89.14(8) 5_656 8_655 ?
Cl3 Cd1 Cl1 90.86(8) . 8_655 ?
Cl1 Cd1 Cl1 180.0 4_556 8_655 ?
Cl3 Cd1 Cl1 88.52(7) 5_656 5_656 ?
Cl3 Cd1 Cl1 91.48(7) . 5_656 ?
Cl1 Cd1 Cl1 87.863(17) 4_556 5_656 ?
Cl1 Cd1 Cl1 92.136(18) 8_655 5_656 ?
Cl3 Cd1 Cl1 91.48(7) 5_656 . ?
Cl3 Cd1 Cl1 88.52(7) . . ?
Cl1 Cd1 Cl1 92.137(18) 4_556 . ?
Cl1 Cd1 Cl1 87.864(18) 8_655 . ?
Cl1 Cd1 Cl1 180.0 5_656 . ?
Cd1 Cl1 Cd1 160.26(11) 4_456 . ?
C1 S4 C4 92.1(8) . . ?
C3 C4 C5 126.3(11) . . ?
C3 C4 S4 111.4(10) . . ?
C5 C4 S4 122.2(9) . . ?
C2 C3 C4 107.7(12) . . ?
C2 C3 H3 126.1 . . ?
C4 C3 H3 126.1 . . ?
C4 C5 N2 112.8(8) . . ?
C4 C5 H5A 109.0 . . ?
N2 C5 H5A 109.0 . . ?
C4 C5 H5B 109.0 . . ?
N2 C5 H5B 109.0 . . ?
H5A C5 H5B 107.8 . . ?
C1 C2 C3 116.2(14) . . ?
C1 C2 H2 121.9 . . ?
C3 C2 H2 121.9 . . ?
C2 C1 S4 112.5(11) . . ?
C2 C1 H1 123.7 . . ?
S4 C1 H1 123.7 . . ?
C5 N2 H2A 109.5 . . ?
C5 N2 H2B 109.5 . . ?
H2A N2 H2B 109.5 . . ?
C5 N2 H2C 109.5 . . ?
H2A N2 H2C 109.5 . . ?
H2B N2 H2C 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
C1 S4 C4 C3 -1.4(9) . . . . ?
C1 S4 C4 C5 -177.9(10) . . . . ?
C5 C4 C3 C2 178.5(11) . . . . ?
S4 C4 C3 C2 2.3(12) . . . . ?
C3 C4 C5 N2 84.3(13) . . . . ?
S4 C4 C5 N2 -99.8(11) . . . . ?
C4 C3 C2 C1 -2.3(17) . . . . ?
C3 C2 C1 S4 1.3(17) . . . . ?
C4 S4 C1 C2 0.1(12) . . . . ?

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
N2 H2C Cl3 0.89 2.40 3.288(9) 172.5 5_666 yes
N2 H2B Cl1 0.89 2.52 3.291(10) 145.0 4_556 yes
N2 H2B Cl1 0.89 2.99 3.477(8) 116.5 5_666 yes
N2 H2A Cl3 0.89 2.36 3.223(8) 163.3 4_456 yes
C5 H5B Cl3 0.97 2.77 3.692(12) 158.4 4_556 yes
C5 H5A Cl3 0.97 2.82 3.736(12) 157.6 5_656 yes

_refine_diff_density_max         1.573
_refine_diff_density_min         -2.440
_refine_diff_density_rms         0.282

