# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# 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_328K
_database_code_depnum_ccdc_archive 'CCDC 1404730'
_audit_update_record             
;
2015-06-03 deposited with the CCDC.
2015-07-26 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'Cd Cl3, C3 H4 N S'
_chemical_formula_sum            'C3 H4 Cd Cl3 N S'
_chemical_formula_weight         304.89

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'

_symmetry_cell_setting           Orthorhombic
_symmetry_space_group_name_H-M   'C m c m'
_symmetry_space_group_name_Hall  '-C 2c 2'
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z+1/2'
'-x, y, -z+1/2'
'x, -y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z+1/2'
'-x+1/2, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x, y, -z-1/2'
'x, -y, z-1/2'
'-x, y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, y+1/2, -z-1/2'
'x+1/2, -y+1/2, z-1/2'
'-x+1/2, y+1/2, z'

_cell_length_a                   7.2645(2)
_cell_length_b                   17.091(4)
_cell_length_c                   6.6772(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     829(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    328(2)
_cell_measurement_reflns_used    12903
_cell_measurement_theta_min      3.08
_cell_measurement_theta_max      27.45

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.28
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.443
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             576
_exptl_absorpt_coefficient_mu    3.765
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.268
_exptl_absorpt_correction_T_max  0.348
_exptl_absorpt_process_details   'CrystalClear (Rigaku, 2005)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      328(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Rigaku SCXmini diffractometer'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            2891
_diffrn_reflns_av_R_equivalents  0.0417
_diffrn_reflns_av_unetI/netI     0.0329
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_theta_min         3.05
_diffrn_reflns_theta_max         27.46
_reflns_number_total             551
_reflns_number_gt                498
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrystalClear (Rigaku, 2005)'
_computing_cell_refinement       'CrystalClear (Rigaku, 2005)'
_computing_data_reduction        'CrystalClear (Rigaku, 2005)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'DIAMOND (Brandenburg & Putz, 2005)'
_computing_publication_material  'PRPKAPPA (Ferguson, 1999)'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0580P)²+0.9864P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.0117(13)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         551
_refine_ls_number_parameters     34
_refine_ls_number_restraints     4
_refine_ls_R_factor_all          0.0343
_refine_ls_R_factor_gt           0.0296
_refine_ls_wR_factor_ref         0.0895
_refine_ls_wR_factor_gt          0.0853
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_restrained_S_all      1.053
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.0000 0.1258(3) 0.8386(10) 0.0558(18) Uani 1 2 d SD . .
H1C H 0.0000 0.0809 0.9249 0.067 Uiso 0.50 2 d SPR . .
H1A H 0.0000 0.0769 0.9090 0.067 Uiso 0.50 2 d SPR . .
S1 S 0.0000 0.2017(4) 0.9581(8) 0.0837(16) Uani 0.50 2 d SPD . .
N1 N 0.0000 0.2055(10) 0.897(3) 0.0837(16) Uani 0.50 2 d SPD . .
H1 H 0.0000 0.2201 1.0267 0.100 Uiso 0.50 2 d SPR . .
Cd1 Cd 0.5000 1.0000 0.0000 0.0299(3) Uani 1 4 d S . .
Cl2 Cl 0.5000 0.88025(11) 0.2500 0.0362(5) Uani 1 4 d S . .
Cl1 Cl 0.25397(17) 1.05835(8) 0.2500 0.0344(4) Uani 1 2 d S . .
C2 C 0.0000 0.2555(6) 0.7500 0.084(4) Uani 1 4 d SD . .
H2 H 0.0000 0.3080 0.7500 0.101 Uiso 1 4 d SR . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
C1 0.063(4) 0.044(3) 0.061(4) 0.027(3) 0.000 0.000
S1 0.122(4) 0.086(3) 0.043(3) -0.025(3) 0.000 0.000
N1 0.122(4) 0.086(3) 0.043(3) -0.025(3) 0.000 0.000
Cd1 0.0361(4) 0.0380(4) 0.0155(4) -0.00167(17) 0.000 0.000
Cl2 0.0510(12) 0.0293(9) 0.0282(9) 0.000 0.000 0.000
Cl1 0.0332(7) 0.0450(8) 0.0251(7) 0.000 0.000 0.0085(5)
C2 0.111(10) 0.023(5) 0.118(11) 0.000 0.000 0.000

_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
C1 C1 1.183(14) 10_557 ?
C1 N1 1.417(14) . ?
C1 S1 1.522(10) . ?
C1 H1C 0.9601 . ?
C1 H1A 0.9599 . ?
S1 C2 1.667(9) . ?
N1 C2 1.30(2) . ?
N1 H1 0.8999 . ?
Cd1 Cl1 2.6411(12) 11_575 ?
Cd1 Cl1 2.6411(12) 3_655 ?
Cd1 Cl1 2.6411(12) 9_675 ?
Cd1 Cl1 2.6411(12) . ?
Cd1 Cl2 2.6411(16) . ?
Cd1 Cl2 2.6411(16) 9_675 ?
Cd1 Cd1 3.3386(8) 2_674 ?
Cd1 Cd1 3.3386(8) 2_675 ?
Cl2 Cd1 2.6411(16) 2_675 ?
Cl1 Cd1 2.6411(12) 2_675 ?
C2 N1 1.30(2) 10_557 ?
C2 S1 1.667(9) 10_557 ?
C2 H2 0.8976 . ?

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
C1 C1 N1 106.0(10) 10_557 . ?
C1 C1 S1 121.6(4) 10_557 . ?
N1 C1 S1 15.6(10) . . ?
C1 C1 H1C 126.9 10_557 . ?
N1 C1 H1C 127.1 . . ?
S1 C1 H1C 111.5 . . ?
C1 C1 H1A 119.3 10_557 . ?
N1 C1 H1A 134.7 . . ?
S1 C1 H1A 119.1 . . ?
H1C C1 H1A 7.6 . . ?
C1 S1 C2 91.9(5) . . ?
C2 N1 C1 115.0(14) . . ?
C2 N1 H1 123.0 . . ?
C1 N1 H1 122.1 . . ?
Cl1 Cd1 Cl1 180.0 11_575 3_655 ?
Cl1 Cd1 Cl1 85.2(2) 11_575 9_675 ?
Cl1 Cd1 Cl1 94.8(2) 3_655 9_675 ?
Cl1 Cd1 Cl1 94.8(2) 11_575 . ?
Cl1 Cd1 Cl1 85.2(2) 3_655 . ?
Cl1 Cd1 Cl1 180.0 9_675 . ?
Cl1 Cd1 Cl2 96.13(17) 11_575 . ?
Cl1 Cd1 Cl2 83.87(3) 3_655 . ?
Cl1 Cd1 Cl2 96.13(17) 9_675 . ?
Cl1 Cd1 Cl2 83.87(3) . . ?
Cl1 Cd1 Cl2 83.87(3) 11_575 9_675 ?
Cl1 Cd1 Cl2 96.13(17) 3_655 9_675 ?
Cl1 Cd1 Cl2 83.87(3) 9_675 9_675 ?
Cl1 Cd1 Cl2 96.13(17) . 9_675 ?
Cl2 Cd1 Cl2 180.00(5) . 9_675 ?
Cl1 Cd1 Cd1 50.80(11) 11_575 2_674 ?
Cl1 Cd1 Cd1 129.20(11) 3_655 2_674 ?
Cl1 Cd1 Cd1 50.80(11) 9_675 2_674 ?
Cl1 Cd1 Cd1 129.20(11) . 2_674 ?
Cl2 Cd1 Cd1 129.20(12) . 2_674 ?
Cl2 Cd1 Cd1 50.80(12) 9_675 2_674 ?
Cl1 Cd1 Cd1 129.20(11) 11_575 2_675 ?
Cl1 Cd1 Cd1 50.80(11) 3_655 2_675 ?
Cl1 Cd1 Cd1 129.20(11) 9_675 2_675 ?
Cl1 Cd1 Cd1 50.80(11) . 2_675 ?
Cl2 Cd1 Cd1 50.80(12) . 2_675 ?
Cl2 Cd1 Cd1 129.20(12) 9_675 2_675 ?
Cd1 Cd1 Cd1 180.0 2_674 2_675 ?
Cd1 Cl2 Cd1 78.4(2) 2_675 . ?
Cd1 Cl1 Cd1 78.4(2) 2_675 . ?
N1 C2 N1 98.0(15) 10_557 . ?
N1 C2 S1 7.5(7) 10_557 10_557 ?
N1 C2 S1 105.5(9) . 10_557 ?
N1 C2 S1 105.5(9) 10_557 . ?
N1 C2 S1 7.5(7) . . ?
S1 C2 S1 113.0(7) 10_557 . ?
N1 C2 H2 131.0 10_557 . ?
N1 C2 H2 131.0 . . ?
S1 C2 H2 123.5 10_557 . ?
S1 C2 H2 123.5 . . ?

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 C1 S1 C2 0.000(2) 10_557 . . . ?
N1 C1 S1 C2 0.000(6) . . . . ?
C1 C1 N1 C2 0.000(3) 10_557 . . . ?
S1 C1 N1 C2 180.000(15) . . . . ?
Cl1 Cd1 Cl2 Cd1 -137.11(2) 11_575 . . 2_675 ?
Cl1 Cd1 Cl2 Cd1 42.89(2) 3_655 . . 2_675 ?
Cl1 Cd1 Cl2 Cd1 137.11(2) 9_675 . . 2_675 ?
Cl1 Cd1 Cl2 Cd1 -42.89(2) . . . 2_675 ?
Cl2 Cd1 Cl2 Cd1 180.00(3) 9_675 . . 2_675 ?
Cd1 Cd1 Cl2 Cd1 180.0 2_674 . . 2_675 ?
Cl1 Cd1 Cl1 Cd1 138.56(3) 11_575 . . 2_675 ?
Cl1 Cd1 Cl1 Cd1 -41.44(3) 3_655 . . 2_675 ?
Cl1 Cd1 Cl1 Cd1 138.56(3) 9_675 . . 2_675 ?
Cl2 Cd1 Cl1 Cd1 42.89(7) . . . 2_675 ?
Cl2 Cd1 Cl1 Cd1 -137.11(2) 9_675 . . 2_675 ?
Cd1 Cd1 Cl1 Cd1 180.0 2_674 . . 2_675 ?
C1 N1 C2 N1 0.000(7) . . . 10_557 ?
C1 N1 C2 S1 0.000(3) . . . 10_557 ?
C1 N1 C2 S1 180.000(11) . . . . ?
C1 S1 C2 N1 0.000(4) . . . 10_557 ?
C1 S1 C2 N1 0.00(3) . . . . ?
C1 S1 C2 S1 0.000(2) . . . 10_557 ?

_diffrn_measured_fraction_theta_max 0.995
_diffrn_reflns_theta_full        27.46
_diffrn_measured_fraction_theta_full 0.995
_refine_diff_density_max         0.800
_refine_diff_density_min         -1.047
_refine_diff_density_rms         0.128
####################################################################### 
# 
# 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_253k
_database_code_depnum_ccdc_archive 'CCDC 1404731'
_audit_update_record             
;
2015-06-03 deposited with the CCDC.
2015-07-26 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'Cd Cl3, C3 H4 N S'
_chemical_formula_sum            'C3 H4 Cd Cl3 N S'
_chemical_formula_weight         304.89

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'

_symmetry_cell_setting           Orthorhombic
_symmetry_space_group_name_H-M   'C m c m'
_symmetry_space_group_name_Hall  '-C 2c 2'
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z+1/2'
'-x, y, -z+1/2'
'x, -y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z+1/2'
'-x+1/2, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x, y, -z-1/2'
'x, -y, z-1/2'
'-x, y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, y+1/2, -z-1/2'
'x+1/2, -y+1/2, z-1/2'
'-x+1/2, y+1/2, z'

_cell_length_a                   7.1960(2)
_cell_length_b                   17.075(4)
_cell_length_c                   6.6494(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     817(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    253(2)
_cell_measurement_reflns_used    12903
_cell_measurement_theta_min      3.08
_cell_measurement_theta_max      27.45

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.28
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.479
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             576
_exptl_absorpt_coefficient_mu    3.820
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.263
_exptl_absorpt_correction_T_max  0.343
_exptl_absorpt_process_details   'CrystalClear (Rigaku, 2005)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      253(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Rigaku SCXmini diffractometer'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            2908
_diffrn_reflns_av_R_equivalents  0.0351
_diffrn_reflns_av_unetI/netI     0.0266
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_theta_min         3.07
_diffrn_reflns_theta_max         27.48
_reflns_number_total             549
_reflns_number_gt                505
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrystalClear (Rigaku, 2005)'
_computing_cell_refinement       'CrystalClear (Rigaku, 2005)'
_computing_data_reduction        'CrystalClear (Rigaku, 2005)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'DIAMOND (Brandenburg & Putz, 2005)'
_computing_publication_material  'PRPKAPPA (Ferguson, 1999)'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0300P)²+2.4842P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.0087(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         549
_refine_ls_number_parameters     34
_refine_ls_number_restraints     4
_refine_ls_R_factor_all          0.0272
_refine_ls_R_factor_gt           0.0242
_refine_ls_wR_factor_ref         0.0597
_refine_ls_wR_factor_gt          0.0580
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_restrained_S_all      1.066
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C2 C 0.0000 0.7437(5) 0.2500 0.057(3) Uani 1 4 d SD . .
H2 H 0.0000 0.6911 0.2500 0.069 Uiso 1 4 d SR . .
C1 C 0.0000 0.8735(3) 0.1576(8) 0.0431(14) Uani 1 2 d SD . .
H1A H 0.0000 0.9192 0.0734 0.052 Uiso 0.50 2 d SPR . .
H1C H 0.0000 0.9224 0.0864 0.052 Uiso 0.50 2 d SPR . .
Cd1 Cd 1.0000 0.5000 0.0000 0.0213(2) Uani 1 4 d S . .
Cl2 Cl 1.0000 0.38017(9) 0.2500 0.0267(4) Uani 1 4 d S . .
Cl1 Cl 0.75198(14) 0.55829(6) 0.2500 0.0247(3) Uani 1 2 d S . .
S1 S 0.0000 0.7977(3) 0.0399(6) 0.0593(10) Uani 0.50 2 d SPD . .
N1 N 0.0000 0.7952(10) 0.088(2) 0.0593(10) Uani 0.50 2 d SPD . .
H1 H 0.0000 0.7807 -0.0419 0.071 Uiso 0.50 2 d SPR . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
C2 0.078(7) 0.020(4) 0.074(7) 0.000 0.000 0.000
C1 0.044(3) 0.036(3) 0.049(3) 0.025(2) 0.000 0.000
Cd1 0.0241(3) 0.0273(3) 0.0124(3) -0.00154(16) 0.000 0.000
Cl2 0.0352(8) 0.0217(7) 0.0231(7) 0.000 0.000 0.000
Cl1 0.0218(5) 0.0328(6) 0.0194(5) 0.000 0.000 0.0065(4)
S1 0.092(2) 0.0540(16) 0.032(2) -0.0185(17) 0.000 0.000
N1 0.092(2) 0.0540(16) 0.032(2) -0.0185(17) 0.000 0.000

_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
C2 N1 1.389(16) . ?
C2 N1 1.389(16) 10_556 ?
C2 S1 1.674(8) . ?
C2 S1 1.674(8) 10_556 ?
C2 H2 0.8988 . ?
C1 C1 1.228(11) 10_556 ?
C1 N1 1.415(17) . ?
C1 S1 1.513(8) . ?
C1 H1A 0.9600 . ?
C1 H1C 0.9599 . ?
Cd1 Cl1 2.6343(10) 11_565 ?
Cd1 Cl1 2.6343(10) 3_755 ?
Cd1 Cl1 2.6343(10) 9_765 ?
Cd1 Cl1 2.6343(10) . ?
Cd1 Cl2 2.6363(13) . ?
Cd1 Cl2 2.6363(13) 9_765 ?
Cd1 Cd1 3.3247(8) 2_764 ?
Cd1 Cd1 3.3247(8) 2_765 ?
Cl2 Cd1 2.6363(13) 2_765 ?
Cl1 Cd1 2.6343(10) 2_765 ?
N1 H1 0.9000 . ?

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 C2 N1 101.5(15) . 10_556 ?
N1 C2 S1 5.8(8) . . ?
N1 C2 S1 107.3(8) 10_556 . ?
N1 C2 S1 107.3(8) . 10_556 ?
N1 C2 S1 5.8(8) 10_556 10_556 ?
S1 C2 S1 113.1(6) . 10_556 ?
N1 C2 H2 129.3 . . ?
N1 C2 H2 129.3 10_556 . ?
S1 C2 H2 123.4 . . ?
S1 C2 H2 123.4 10_556 . ?
C1 C1 N1 109.0(7) 10_556 . ?
C1 C1 S1 121.2(3) 10_556 . ?
N1 C1 S1 12.1(7) . . ?
C1 C1 H1A 125.7 10_556 . ?
N1 C1 H1A 125.3 . . ?
S1 C1 H1A 113.1 . . ?
C1 C1 H1C 119.6 10_556 . ?
N1 C1 H1C 131.4 . . ?
S1 C1 H1C 119.3 . . ?
H1A C1 H1C 6.1 . . ?
Cl1 Cd1 Cl1 180.00(4) 11_565 3_755 ?
Cl1 Cd1 Cl1 85.30(19) 11_565 9_765 ?
Cl1 Cd1 Cl1 94.70(19) 3_755 9_765 ?
Cl1 Cd1 Cl1 94.70(19) 11_565 . ?
Cl1 Cd1 Cl1 85.30(19) 3_755 . ?
Cl1 Cd1 Cl1 180.0 9_765 . ?
Cl1 Cd1 Cl2 96.01(15) 11_565 . ?
Cl1 Cd1 Cl2 83.99(2) 3_755 . ?
Cl1 Cd1 Cl2 96.01(15) 9_765 . ?
Cl1 Cd1 Cl2 83.99(2) . . ?
Cl1 Cd1 Cl2 83.99(2) 11_565 9_765 ?
Cl1 Cd1 Cl2 96.01(15) 3_755 9_765 ?
Cl1 Cd1 Cl2 83.99(2) 9_765 9_765 ?
Cl1 Cd1 Cl2 96.01(15) . 9_765 ?
Cl2 Cd1 Cl2 180.00(4) . 9_765 ?
Cl1 Cd1 Cd1 50.87(10) 11_565 2_764 ?
Cl1 Cd1 Cd1 129.13(10) 3_755 2_764 ?
Cl1 Cd1 Cd1 50.87(10) 9_765 2_764 ?
Cl1 Cd1 Cd1 129.13(10) . 2_764 ?
Cl2 Cd1 Cd1 129.09(11) . 2_764 ?
Cl2 Cd1 Cd1 50.91(11) 9_765 2_764 ?
Cl1 Cd1 Cd1 129.13(10) 11_565 2_765 ?
Cl1 Cd1 Cd1 50.87(10) 3_755 2_765 ?
Cl1 Cd1 Cd1 129.13(10) 9_765 2_765 ?
Cl1 Cd1 Cd1 50.87(10) . 2_765 ?
Cl2 Cd1 Cd1 50.91(11) . 2_765 ?
Cl2 Cd1 Cd1 129.09(11) 9_765 2_765 ?
Cd1 Cd1 Cd1 180.0 2_764 2_765 ?
Cd1 Cl2 Cd1 78.2(2) 2_765 . ?
Cd1 Cl1 Cd1 78.26(3) 2_765 . ?
C1 S1 C2 92.3(4) . . ?
C2 N1 C1 110.2(12) . . ?
C2 N1 H1 124.8 . . ?
C1 N1 H1 125.0 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cl1 Cd1 Cl2 Cd1 -137.06(2) 11_565 . . 2_765 ?
Cl1 Cd1 Cl2 Cd1 42.94(2) 3_755 . . 2_765 ?
Cl1 Cd1 Cl2 Cd1 137.06(2) 9_765 . . 2_765 ?
Cl1 Cd1 Cl2 Cd1 -42.94(2) . . . 2_765 ?
Cl2 Cd1 Cl2 Cd1 27.86(7) 9_765 . . 2_765 ?
Cd1 Cd1 Cl2 Cd1 180.0 2_764 . . 2_765 ?
Cl1 Cd1 Cl1 Cd1 138.53(10) 11_565 . . 2_765 ?
Cl1 Cd1 Cl1 Cd1 -41.47(10) 3_755 . . 2_765 ?
Cl1 Cd1 Cl1 Cd1 -101(29) 9_765 . . 2_765 ?
Cl2 Cd1 Cl1 Cd1 42.97(6) . . . 2_765 ?
Cl2 Cd1 Cl1 Cd1 -137.03(2) 9_765 . . 2_765 ?
Cd1 Cd1 Cl1 Cd1 180.0 2_764 . . 2_765 ?
C1 C1 S1 C2 0.000(3) 10_556 . . . ?
N1 C1 S1 C2 0.000(10) . . . . ?
N1 C2 S1 C1 0.000(14) . . . . ?
N1 C2 S1 C1 0.000(2) 10_556 . . . ?
S1 C2 S1 C1 0.000(2) 10_556 . . . ?
N1 C2 N1 C1 0.000(3) 10_556 . . . ?
S1 C2 N1 C1 180.00(5) . . . . ?
S1 C2 N1 C1 0.000(4) 10_556 . . . ?
C1 C1 N1 C2 0.000(5) 10_556 . . . ?
S1 C1 N1 C2 180.00(3) . . . . ?

_diffrn_measured_fraction_theta_max 0.995
_diffrn_reflns_theta_full        27.48
_diffrn_measured_fraction_theta_full 0.995
_refine_diff_density_max         0.688
_refine_diff_density_min         -0.780
_refine_diff_density_rms         0.113
####################################################################### 
# 
# 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_173K
_database_code_depnum_ccdc_archive 'CCDC 1404732'
_audit_update_record             
;
2015-06-03 deposited with the CCDC.
2015-07-26 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'Cd Cl3, C3 H4 N S'
_chemical_formula_sum            'C3 H4 Cd Cl3 N S'
_chemical_formula_weight         304.89

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'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   'C 2/m'
_symmetry_space_group_name_Hall  '-C 2y'
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x, -y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z'

_cell_length_a                   17.083(4)
_cell_length_b                   7.1446(3)
_cell_length_c                   6.6374(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.232(2)
_cell_angle_gamma                90.00
_cell_volume                     810.1(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    12903
_cell_measurement_theta_min      3.08
_cell_measurement_theta_max      27.45

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.28
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.500
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             576
_exptl_absorpt_coefficient_mu    3.853
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.260
_exptl_absorpt_correction_T_max  0.340
_exptl_absorpt_process_details   'CrystalClear (Rigaku, 2005)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Rigaku SCXmini diffractometer'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            2881
_diffrn_reflns_av_R_equivalents  0.0405
_diffrn_reflns_av_unetI/netI     0.0562
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_theta_min         3.07
_diffrn_reflns_theta_max         27.48
_reflns_number_total             991
_reflns_number_gt                786
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrystalClear (Rigaku, 2005)'
_computing_cell_refinement       'CrystalClear (Rigaku, 2005)'
_computing_data_reduction        'CrystalClear (Rigaku, 2005)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'DIAMOND (Brandenburg & Putz, 2005)'
_computing_publication_material  'PRPKAPPA (Ferguson, 1999)'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0019P)²+55.7508P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.0071(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         991
_refine_ls_number_parameters     62
_refine_ls_number_restraints     33
_refine_ls_R_factor_all          0.0643
_refine_ls_R_factor_gt           0.0531
_refine_ls_wR_factor_ref         0.1305
_refine_ls_wR_factor_gt          0.1267
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_restrained_S_all      1.034
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.6266(8) 0.0000 0.345(2) 0.035(3) Uani 1 2 d SDU . .
H1C H 0.5808 0.0000 0.4285 0.042 Uiso 0.43(2) 2 d SPR . .
H1A H 0.5773 0.0000 0.4142 0.042 Uiso 0.57(2) 2 d SPR . .
C2 C 0.7550(19) 0.0000 0.260(4) 0.038(4) Uani 0.57(2) 2 d SPDU . .
H2B H 0.8077 0.0000 0.2575 0.046 Uiso 0.57(2) 2 d SPR . .
C2' C 0.755(2) 0.0000 0.243(5) 0.038(4) Uani 0.43(2) 2 d SPD . .
H2'A H 0.8081 0.0000 0.2406 0.046 Uiso 0.43(2) 2 d SPR . .
C3 C 0.6276(8) 0.0000 0.149(2) 0.033(3) Uani 1 2 d SDU . .
H3C H 0.5789 0.0000 0.0764 0.040 Uiso 0.43(2) 2 d SPR . .
H3A H 0.5823 0.0000 0.0629 0.040 Uiso 0.57(2) 2 d SPR . .
S2 S 0.7029(7) 0.0000 0.0326(18) 0.043(3) Uani 0.43(2) 2 d SPDU . .
N1 N 0.7043(13) 0.0000 0.082(5) 0.043(3) Uani 0.57(2) 2 d SPDU . .
H1 H 0.7203 0.0000 -0.0474 0.051 Uiso 0.57(2) 2 d SPR . .
S1 S 0.7021(5) 0.0000 0.4683(13) 0.042(2) Uani 0.57(2) 2 d SPDU . .
N2 N 0.7029(15) 0.0000 0.417(6) 0.042(2) Uani 0.43(2) 2 d SPDU . .
H2 H 0.7182 0.0000 0.5465 0.051 Uiso 0.43(2) 2 d SPR . .
Cd1 Cd 0.0000 1.0000 0.5000 0.0180(4) Uani 1 4 d S . .
Cd2 Cd 0.0000 1.0000 0.0000 0.0180(4) Uani 1 4 d S . .
Cl2 Cl 0.12029(19) 1.0000 0.2521(5) 0.0230(7) Uani 1 2 d S . .
Cl1 Cl -0.05813(13) 0.7506(3) 0.2490(3) 0.0203(5) Uani 1 1 d . . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
C1 0.027(6) 0.038(9) 0.041(7) 0.000 0.011(5) 0.000
C2 0.024(6) 0.052(11) 0.038(8) 0.000 0.000(5) 0.000
C2' 0.024(6) 0.052(11) 0.038(8) 0.000 0.000(5) 0.000
C3 0.026(6) 0.037(8) 0.037(6) 0.000 -0.012(5) 0.000
S2 0.035(4) 0.061(6) 0.033(5) 0.000 0.012(4) 0.000
N1 0.035(4) 0.061(6) 0.033(5) 0.000 0.012(4) 0.000
S1 0.036(4) 0.062(5) 0.028(4) 0.000 -0.010(3) 0.000
N2 0.036(4) 0.062(5) 0.028(4) 0.000 -0.010(3) 0.000
Cd1 0.0209(8) 0.0184(7) 0.0148(7) 0.000 -0.0002(5) 0.000
Cd2 0.0204(8) 0.0188(7) 0.0149(7) 0.000 0.0009(5) 0.000
Cl2 0.0132(15) 0.0250(16) 0.0309(17) 0.000 0.0007(12) 0.000
Cl1 0.0228(11) 0.0168(10) 0.0213(11) 0.0005(9) 0.0004(8) -0.0039(9)

_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
C1 C3 1.30(2) . ?
C1 N2 1.39(2) . ?
C1 S1 1.524(15) . ?
C1 H1C 0.9600 . ?
C1 H1A 0.9600 . ?
C2 N2 1.37(6) . ?
C2 N1 1.47(2) . ?
C2 S1 1.65(2) . ?
C2 S2 1.75(4) . ?
C2 H2B 0.9000 . ?
C2 H2'A 0.9173 . ?
C2' N1 1.38(5) . ?
C2' N2 1.47(2) . ?
C2' S2 1.65(2) . ?
C2' S1 1.76(5) . ?
C2' H2B 0.8976 . ?
C2' H2'A 0.9001 . ?
C3 N1 1.39(2) . ?
C3 S2 1.504(16) . ?
C3 H3C 0.9600 . ?
C3 H3A 0.9600 . ?
S2 H1 0.6090 . ?
N1 H1 0.9000 . ?
S1 H2 0.5865 . ?
N2 H2 0.9000 . ?
Cd1 Cl1 2.631(2) 5_576 ?
Cd1 Cl1 2.631(2) . ?
Cd1 Cl1 2.631(2) 2_556 ?
Cd1 Cl1 2.631(2) 6_575 ?
Cd1 Cl2 2.638(9) . ?
Cd1 Cl2 2.638(9) 5_576 ?
Cd1 Cd2 3.3187(8) 1_556 ?
Cd1 Cd2 3.3187(8) . ?
Cd2 Cl1 2.628(2) 2 ?
Cd2 Cl1 2.628(2) 5_575 ?
Cd2 Cl1 2.628(2) 6_575 ?
Cd2 Cl1 2.628(2) . ?
Cd2 Cl2 2.645(9) . ?
Cd2 Cl2 2.645(9) 5_575 ?
Cd2 Cd1 3.3187(8) 1_554 ?

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
C3 C1 N2 109(2) . . ?
C3 C1 S1 121.5(13) . . ?
N2 C1 S1 12(2) . . ?
C3 C1 H1C 126.2 . . ?
N2 C1 H1C 124.7 . . ?
S1 C1 H1C 112.3 . . ?
C3 C1 H1A 119.5 . . ?
N2 C1 H1A 131.4 . . ?
S1 C1 H1A 119.0 . . ?
H1C C1 H1A 6.7 . . ?
N2 C2 N1 103(3) . . ?
N2 C2 S1 7.4(12) . . ?
N1 C2 S1 111(2) . . ?
N2 C2 S2 109(2) . . ?
N1 C2 S2 5.7(10) . . ?
S1 C2 S2 116(2) . . ?
N2 C2 H2B 132.0 . . ?
N1 C2 H2B 124.7 . . ?
S1 C2 H2B 124.7 . . ?
S2 C2 H2B 119.0 . . ?
N2 C2 H2'A 139.1 . . ?
N1 C2 H2'A 117.7 . . ?
S1 C2 H2'A 131.7 . . ?
S2 C2 H2'A 112.0 . . ?
H2B C2 H2'A 7.0 . . ?
N1 C2' N2 103(3) . . ?
N1 C2' S2 6.6(11) . . ?
N2 C2' S2 109(3) . . ?
N1 C2' S1 109(3) . . ?
N2 C2' S1 6.5(10) . . ?
S2 C2' S1 116(2) . . ?
N1 C2' H2B 135.5 . . ?
N2 C2' H2B 121.6 . . ?
S2 C2' H2B 129.0 . . ?
S1 C2' H2B 115.1 . . ?
N1 C2' H2'A 128.3 . . ?
N2 C2' H2'A 128.8 . . ?
S2 C2' H2'A 121.8 . . ?
S1 C2' H2'A 122.3 . . ?
H2B C2' H2'A 7.2 . . ?
C1 C3 N1 109.8(19) . . ?
C1 C3 S2 121.9(14) . . ?
N1 C3 S2 12.1(18) . . ?
C1 C3 H3C 119.2 . . ?
N1 C3 H3C 131.0 . . ?
S2 C3 H3C 118.9 . . ?
C1 C3 H3A 125.6 . . ?
N1 C3 H3A 124.6 . . ?
S2 C3 H3A 112.5 . . ?
H3C C3 H3A 6.4 . . ?
C3 S2 C2' 91.7(18) . . ?
C3 S2 C2 89.4(12) . . ?
C2' S2 C2 2(2) . . ?
C3 S2 H1 150.2 . . ?
C2' S2 H1 118.1 . . ?
C2 S2 H1 120.4 . . ?
C2' N1 C3 110(3) . . ?
C2' N1 C2 3(3) . . ?
C3 N1 C2 107(3) . . ?
C2' N1 H1 122.9 . . ?
C3 N1 H1 126.8 . . ?
C2 N1 H1 126.1 . . ?
C1 S1 C2 90.9(14) . . ?
C1 S1 C2' 89.0(13) . . ?
C2 S1 C2' 2(2) . . ?
C1 S1 H2 150.2 . . ?
C2 S1 H2 118.8 . . ?
C2' S1 H2 120.7 . . ?
C2 N2 C1 111(3) . . ?
C2 N2 C2' 3(2) . . ?
C1 N2 C2' 108(3) . . ?
C2 N2 H2 122.6 . . ?
C1 N2 H2 126.7 . . ?
C2' N2 H2 125.4 . . ?
Cl1 Cd1 Cl1 180.0 5_576 . ?
Cl1 Cd1 Cl1 85.3(3) 5_576 2_556 ?
Cl1 Cd1 Cl1 94.7(3) . 2_556 ?
Cl1 Cd1 Cl1 94.7(3) 5_576 6_575 ?
Cl1 Cd1 Cl1 85.3(3) . 6_575 ?
Cl1 Cd1 Cl1 180.0 2_556 6_575 ?
Cl1 Cd1 Cl2 95.9(3) 5_576 . ?
Cl1 Cd1 Cl2 84.15(7) . . ?
Cl1 Cd1 Cl2 95.9(3) 2_556 . ?
Cl1 Cd1 Cl2 84.15(7) 6_575 . ?
Cl1 Cd1 Cl2 84.15(7) 5_576 5_576 ?
Cl1 Cd1 Cl2 95.9(3) . 5_576 ?
Cl1 Cd1 Cl2 84.15(7) 2_556 5_576 ?
Cl1 Cd1 Cl2 95.9(3) 6_575 5_576 ?
Cl2 Cd1 Cl2 180.00(9) . 5_576 ?
Cl1 Cd1 Cd2 50.83(4) 5_576 1_556 ?
Cl1 Cd1 Cd2 129.17(17) . 1_556 ?
Cl1 Cd1 Cd2 50.83(4) 2_556 1_556 ?
Cl1 Cd1 Cd2 129.17(17) 6_575 1_556 ?
Cl2 Cd1 Cd2 128.83(19) . 1_556 ?
Cl2 Cd1 Cd2 51.17(7) 5_576 1_556 ?
Cl1 Cd1 Cd2 129.17(17) 5_576 . ?
Cl1 Cd1 Cd2 50.83(4) . . ?
Cl1 Cd1 Cd2 129.17(17) 2_556 . ?
Cl1 Cd1 Cd2 50.83(4) 6_575 . ?
Cl2 Cd1 Cd2 51.17(7) . . ?
Cl2 Cd1 Cd2 128.83(19) 5_576 . ?
Cd2 Cd1 Cd2 180.0 1_556 . ?
Cl1 Cd2 Cl1 85.4(3) 2 5_575 ?
Cl1 Cd2 Cl1 180.00(12) 2 6_575 ?
Cl1 Cd2 Cl1 94.6(3) 5_575 6_575 ?
Cl1 Cd2 Cl1 94.6(3) 2 . ?
Cl1 Cd2 Cl1 180.0 5_575 . ?
Cl1 Cd2 Cl1 85.4(3) 6_575 . ?
Cl1 Cd2 Cl2 95.9(3) 2 . ?
Cl1 Cd2 Cl2 95.9(3) 5_575 . ?
Cl1 Cd2 Cl2 84.07(7) 6_575 . ?
Cl1 Cd2 Cl2 84.07(7) . . ?
Cl1 Cd2 Cl2 84.07(7) 2 5_575 ?
Cl1 Cd2 Cl2 84.07(7) 5_575 5_575 ?
Cl1 Cd2 Cl2 95.9(3) 6_575 5_575 ?
Cl1 Cd2 Cl2 95.9(3) . 5_575 ?
Cl2 Cd2 Cl2 180.00(9) . 5_575 ?
Cl1 Cd2 Cd1 50.92(4) 2 1_554 ?
Cl1 Cd2 Cd1 50.92(4) 5_575 1_554 ?
Cl1 Cd2 Cd1 129.08(17) 6_575 1_554 ?
Cl1 Cd2 Cd1 129.08(17) . 1_554 ?
Cl2 Cd2 Cd1 129.02(19) . 1_554 ?
Cl2 Cd2 Cd1 50.98(7) 5_575 1_554 ?
Cl1 Cd2 Cd1 129.08(17) 2 . ?
Cl1 Cd2 Cd1 129.08(17) 5_575 . ?
Cl1 Cd2 Cd1 50.92(4) 6_575 . ?
Cl1 Cd2 Cd1 50.92(4) . . ?
Cl2 Cd2 Cd1 50.98(7) . . ?
Cl2 Cd2 Cd1 129.02(19) 5_575 . ?
Cd1 Cd2 Cd1 180.0 1_554 . ?
Cd1 Cl2 Cd2 77.84(9) . . ?
Cd2 Cl1 Cd1 78.25(6) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N2 C1 C3 N1 0.000(1) . . . . ?
S1 C1 C3 N1 0.000(1) . . . . ?
N2 C1 C3 S2 0.000(1) . . . . ?
S1 C1 C3 S2 0.000(1) . . . . ?
C1 C3 S2 C2' 0.000(2) . . . . ?
N1 C3 S2 C2' 0.000(2) . . . . ?
C1 C3 S2 C2 0.000(1) . . . . ?
N1 C3 S2 C2 0.000(1) . . . . ?
N1 C2' S2 C3 0.000(4) . . . . ?
N2 C2' S2 C3 0.000(2) . . . . ?
S1 C2' S2 C3 0.000(2) . . . . ?
N1 C2' S2 C2 0.00(2) . . . . ?
N2 C2' S2 C2 0.000(19) . . . . ?
S1 C2' S2 C2 0.000(19) . . . . ?
N2 C2 S2 C3 0.000(2) . . . . ?
N1 C2 S2 C3 0.000(3) . . . . ?
S1 C2 S2 C3 0.000(2) . . . . ?
N2 C2 S2 C2' 180.00(3) . . . . ?
N1 C2 S2 C2' 180.00(3) . . . . ?
S1 C2 S2 C2' 180.00(3) . . . . ?
N2 C2' N1 C3 0.000(2) . . . . ?
S2 C2' N1 C3 180.000(3) . . . . ?
S1 C2' N1 C3 0.000(2) . . . . ?
N2 C2' N1 C2 0.00(3) . . . . ?
S2 C2' N1 C2 180.00(2) . . . . ?
S1 C2' N1 C2 0.00(3) . . . . ?
C1 C3 N1 C2' 0.000(1) . . . . ?
S2 C3 N1 C2' 180.000(2) . . . . ?
C1 C3 N1 C2 0.000(2) . . . . ?
S2 C3 N1 C2 180.0 . . . . ?
N2 C2 N1 C2' 180.00(3) . . . . ?
S1 C2 N1 C2' 180.00(3) . . . . ?
S2 C2 N1 C2' 0.00(3) . . . . ?
N2 C2 N1 C3 0.000(1) . . . . ?
S1 C2 N1 C3 0.000(1) . . . . ?
S2 C2 N1 C3 180.000(5) . . . . ?
C3 C1 S1 C2 0.000(1) . . . . ?
N2 C1 S1 C2 0.000(5) . . . . ?
C3 C1 S1 C2' 0.000(1) . . . . ?
N2 C1 S1 C2' 0.000(6) . . . . ?
N2 C2 S1 C1 0.000(16) . . . . ?
N1 C2 S1 C1 0.0 . . . . ?
S2 C2 S1 C1 0.0 . . . . ?
N2 C2 S1 C2' 0.00(3) . . . . ?
N1 C2 S1 C2' 0.00(2) . . . . ?
S2 C2 S1 C2' 0.00(2) . . . . ?
N1 C2' S1 C1 0.0 . . . . ?
N2 C2' S1 C1 0.000(14) . . . . ?
S2 C2' S1 C1 0.0 . . . . ?
N1 C2' S1 C2 180.00(3) . . . . ?
N2 C2' S1 C2 180.00(3) . . . . ?
S2 C2' S1 C2 180.00(3) . . . . ?
N1 C2 N2 C1 0.000(2) . . . . ?
S1 C2 N2 C1 180.00(2) . . . . ?
S2 C2 N2 C1 0.000(3) . . . . ?
N1 C2 N2 C2' 0.00(4) . . . . ?
S1 C2 N2 C2' 180.00(3) . . . . ?
S2 C2 N2 C2' 0.00(4) . . . . ?
C3 C1 N2 C2 0.000(3) . . . . ?
S1 C1 N2 C2 180.000(16) . . . . ?
C3 C1 N2 C2' 0.000(4) . . . . ?
S1 C1 N2 C2' 180.000(16) . . . . ?
N1 C2' N2 C2 180.00(4) . . . . ?
S2 C2' N2 C2 180.00(4) . . . . ?
S1 C2' N2 C2 0.00(5) . . . . ?
N1 C2' N2 C1 0.000(2) . . . . ?
S2 C2' N2 C1 0.000(2) . . . . ?
S1 C2' N2 C1 180.00(3) . . . . ?
Cl1 Cd1 Cd2 Cl1 121.7(3) 5_576 . . 2 ?
Cl1 Cd1 Cd2 Cl1 -58.3(3) . . . 2 ?
Cl1 Cd1 Cd2 Cl1 0.0 2_556 . . 2 ?
Cl1 Cd1 Cd2 Cl1 180.0 6_575 . . 2 ?
Cl2 Cd1 Cd2 Cl1 60.87(15) . . . 2 ?
Cl2 Cd1 Cd2 Cl1 -119.13(15) 5_576 . . 2 ?
Cd2 Cd1 Cd2 Cl1 151(100) 1_556 . . 2 ?
Cl1 Cd1 Cd2 Cl1 0.0 5_576 . . 5_575 ?
Cl1 Cd1 Cd2 Cl1 180.0 . . . 5_575 ?
Cl1 Cd1 Cd2 Cl1 -121.7(3) 2_556 . . 5_575 ?
Cl1 Cd1 Cd2 Cl1 58.3(3) 6_575 . . 5_575 ?
Cl2 Cd1 Cd2 Cl1 -60.87(15) . . . 5_575 ?
Cl2 Cd1 Cd2 Cl1 119.13(15) 5_576 . . 5_575 ?
Cd2 Cd1 Cd2 Cl1 29(100) 1_556 . . 5_575 ?
Cl1 Cd1 Cd2 Cl1 -58.3(3) 5_576 . . 6_575 ?
Cl1 Cd1 Cd2 Cl1 121.7(3) . . . 6_575 ?
Cl1 Cd1 Cd2 Cl1 180.0 2_556 . . 6_575 ?
Cl2 Cd1 Cd2 Cl1 -119.13(15) . . . 6_575 ?
Cl2 Cd1 Cd2 Cl1 60.87(15) 5_576 . . 6_575 ?
Cd2 Cd1 Cd2 Cl1 -29(100) 1_556 . . 6_575 ?
Cl1 Cd1 Cd2 Cl1 180.0 5_576 . . . ?
Cl1 Cd1 Cd2 Cl1 58.3(3) 2_556 . . . ?
Cl1 Cd1 Cd2 Cl1 -121.7(3) 6_575 . . . ?
Cl2 Cd1 Cd2 Cl1 119.13(15) . . . . ?
Cl2 Cd1 Cd2 Cl1 -60.87(15) 5_576 . . . ?
Cd2 Cd1 Cd2 Cl1 -151(100) 1_556 . . . ?
Cl1 Cd1 Cd2 Cl2 60.87(15) 5_576 . . . ?
Cl1 Cd1 Cd2 Cl2 -119.13(15) . . . . ?
Cl1 Cd1 Cd2 Cl2 -60.87(15) 2_556 . . . ?
Cl1 Cd1 Cd2 Cl2 119.13(15) 6_575 . . . ?
Cl2 Cd1 Cd2 Cl2 180.0 5_576 . . . ?
Cd2 Cd1 Cd2 Cl2 90(100) 1_556 . . . ?
Cl1 Cd1 Cd2 Cl2 -119.13(15) 5_576 . . 5_575 ?
Cl1 Cd1 Cd2 Cl2 60.87(15) . . . 5_575 ?
Cl1 Cd1 Cd2 Cl2 119.13(15) 2_556 . . 5_575 ?
Cl1 Cd1 Cd2 Cl2 -60.87(15) 6_575 . . 5_575 ?
Cl2 Cd1 Cd2 Cl2 180.0 . . . 5_575 ?
Cl2 Cd1 Cd2 Cl2 0.0 5_576 . . 5_575 ?
Cd2 Cd1 Cd2 Cl2 -90(100) 1_556 . . 5_575 ?
Cl1 Cd1 Cd2 Cd1 0.0 5_576 . . 1_554 ?
Cl1 Cd1 Cd2 Cd1 0.0 . . . 1_554 ?
Cl1 Cd1 Cd2 Cd1 0.0 2_556 . . 1_554 ?
Cl1 Cd1 Cd2 Cd1 0.0 6_575 . . 1_554 ?
Cl2 Cd1 Cd2 Cd1 0.0 . . . 1_554 ?
Cl2 Cd1 Cd2 Cd1 0.0 5_576 . . 1_554 ?
Cd2 Cd1 Cd2 Cd1 0.0 1_556 . . 1_554 ?
Cl1 Cd1 Cl2 Cd2 -137.10(16) 5_576 . . . ?
Cl1 Cd1 Cl2 Cd2 42.90(16) . . . . ?
Cl1 Cd1 Cl2 Cd2 137.10(16) 2_556 . . . ?
Cl1 Cd1 Cl2 Cd2 -42.90(16) 6_575 . . . ?
Cl2 Cd1 Cl2 Cd2 -13(90) 5_576 . . . ?
Cd2 Cd1 Cl2 Cd2 180.0 1_556 . . . ?
Cl1 Cd2 Cl2 Cd1 -137.02(16) 2 . . . ?
Cl1 Cd2 Cl2 Cd1 137.02(16) 5_575 . . . ?
Cl1 Cd2 Cl2 Cd1 42.98(16) 6_575 . . . ?
Cl1 Cd2 Cl2 Cd1 -42.98(16) . . . . ?
Cl2 Cd2 Cl2 Cd1 0(100) 5_575 . . . ?
Cd1 Cd2 Cl2 Cd1 180.0 1_554 . . . ?
Cl1 Cd2 Cl1 Cd1 138.53(18) 2 . . . ?
Cl1 Cd2 Cl1 Cd1 -161(100) 5_575 . . . ?
Cl1 Cd2 Cl1 Cd1 -41.47(18) 6_575 . . . ?
Cl2 Cd2 Cl1 Cd1 43.03(12) . . . . ?
Cl2 Cd2 Cl1 Cd1 -136.97(12) 5_575 . . . ?
Cd1 Cd2 Cl1 Cd1 180.0 1_554 . . . ?
Cl1 Cd1 Cl1 Cd2 123(100) 5_576 . . . ?
Cl1 Cd1 Cl1 Cd2 -138.58(18) 2_556 . . . ?
Cl1 Cd1 Cl1 Cd2 41.42(18) 6_575 . . . ?
Cl2 Cd1 Cl1 Cd2 -43.16(12) . . . . ?
Cl2 Cd1 Cl1 Cd2 136.84(12) 5_576 . . . ?
Cd2 Cd1 Cl1 Cd2 180.0 1_556 . . . ?

_diffrn_measured_fraction_theta_max 0.984
_diffrn_reflns_theta_full        27.48
_diffrn_measured_fraction_theta_full 0.984
_refine_diff_density_max         1.238
_refine_diff_density_min         -2.017
_refine_diff_density_rms         0.249
