# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# 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
_audit_block_doi                 10.5517/ccdc.csd.cc21bxfr
_database_code_depnum_ccdc_archive 'CCDC 1887324'
loop_
_audit_author_name
_audit_author_address
werf
;jilin University
China
;
_audit_update_record             
;
2019-03-15 deposited with the CCDC.	2019-03-26 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            'C16 H12 Cd N8 S4'
_chemical_formula_weight         557.03

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'
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                   5.8956(12)
_cell_length_b                   9.1733(18)
_cell_length_c                   10.020(2)
_cell_angle_alpha                102.52(3)
_cell_angle_beta                 90.96(3)
_cell_angle_gamma                99.79(3)
_cell_volume                     520.5(2)
_cell_formula_units_Z            1
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    4540
_cell_measurement_theta_min      3.442
_cell_measurement_theta_max      25.992

_exptl_crystal_description       pale-pink
_exptl_crystal_colour            white
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.777
_exptl_crystal_F_000             276
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.11
_exptl_absorpt_coefficient_mu    1.471
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.826
_exptl_absorpt_correction_T_max  0.851
_exptl_absorpt_process_details   Process-auto
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID'
_diffrn_measurement_method       omega-scan
_diffrn_detector_area_resol_mean 10
_diffrn_reflns_number            4540
_diffrn_reflns_av_unetI/netI     0.0221
_diffrn_reflns_av_R_equivalents  0.0196
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         3.442
_diffrn_reflns_theta_max         25.992
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             2041
_reflns_number_gt                1979
_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       Process-auto
_computing_cell_refinement       Process-auto
_computing_data_reduction        Process-auto
_computing_structure_solution    'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_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)+(0.0500P)²+0.4793P] 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         2041
_refine_ls_number_parameters     133
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0240
_refine_ls_R_factor_gt           0.0234
_refine_ls_wR_factor_ref         0.0772
_refine_ls_wR_factor_gt          0.0768
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_restrained_S_all      1.043
_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 0.500000 0.500000 0.02864(11) Uani 1 2 d S . P . .
S1 S 0.19140(13) 0.24050(8) 0.49411(10) 0.0430(2) Uani 1 1 d . . . . .
S2 S 0.49303(12) 0.40837(8) 0.22111(7) 0.03524(17) Uani 1 1 d . . . . .
N1 N -0.2216(4) 0.3530(3) 0.5040(3) 0.0376(5) Uani 1 1 d . . . . .
N2 N 0.9455(5) 0.5321(3) 0.1739(3) 0.0500(7) Uani 1 1 d . . . . .
N3 N 0.6294(4) 0.9051(2) 0.1523(2) 0.0283(4) Uani 1 1 d . . . . .
N4 N 0.3389(4) 0.7618(3) 0.2133(3) 0.0350(5) Uani 1 1 d . . . . .
H4A H 0.238604 0.683246 0.217420 0.042 Uiso 1 1 calc R U . . .
C1 C -0.0493(4) 0.3091(3) 0.4978(3) 0.0286(5) Uani 1 1 d . . . . .
C2 C 0.7615(5) 0.4823(3) 0.1953(3) 0.0320(6) Uani 1 1 d . . . . .
C3 C 0.5297(6) 0.9943(3) 0.2564(3) 0.0452(8) Uani 1 1 d . . . . .
H3A H 0.578913 1.097121 0.293825 0.054 Uiso 1 1 calc R U . . .
C4 C 0.3479(6) 0.9040(3) 0.2933(4) 0.0447(7) Uani 1 1 d . . . . .
H4B H 0.247421 0.933050 0.360472 0.054 Uiso 1 1 calc R U . . .
C5 C 0.5063(5) 0.7638(3) 0.1298(3) 0.0304(5) Uani 1 1 d . . . . .
H5A H 0.535582 0.680823 0.065096 0.037 Uiso 1 1 calc R U . . .
C6 C 0.8197(4) 0.9528(3) 0.0759(3) 0.0261(5) Uani 1 1 d . . . . .
C7 C 0.9425(5) 0.8477(3) 0.0039(3) 0.0320(6) Uani 1 1 d . . . . .
H7A H 0.903987 0.745940 0.006949 0.038 Uiso 1 1 calc R U . . .
C8 C 0.8779(5) 1.1050(3) 0.0724(3) 0.0316(5) Uani 1 1 d . . . . .
H8A H 0.795973 1.175140 0.121436 0.038 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 N1 2.300(2) 2_566 ?
Cd1 N1 2.300(2) 1_655 ?
Cd1 S1 2.7282(12) 2_666 ?
Cd1 S1 2.7282(12) . ?
Cd1 S2 2.7355(10) 2_666 ?
Cd1 S2 2.7355(10) . ?
S1 C1 1.645(3) . ?
S2 C2 1.660(3) . ?
N1 C1 1.152(4) . ?
N2 C2 1.146(4) . ?
N3 C5 1.343(3) . ?
N3 C3 1.385(4) . ?
N3 C6 1.429(3) . ?
N4 C5 1.304(4) . ?
N4 C4 1.367(4) . ?
N4 H4A 0.8600 . ?
C3 C4 1.347(4) . ?
C3 H3A 0.9300 . ?
C4 H4B 0.9300 . ?
C5 H5A 0.9300 . ?
C6 C7 1.388(4) . ?
C6 C8 1.388(3) . ?
C7 C8 1.381(4) 2_775 ?
C7 H7A 0.9300 . ?
C8 H8A 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Cd1 N1 180.0 2_566 1_655 ?
N1 Cd1 S1 85.65(7) 2_566 2_666 ?
N1 Cd1 S1 94.35(7) 1_655 2_666 ?
N1 Cd1 S1 94.35(7) 2_566 . ?
N1 Cd1 S1 85.65(7) 1_655 . ?
S1 Cd1 S1 180.0 2_666 . ?
N1 Cd1 S2 85.93(7) 2_566 2_666 ?
N1 Cd1 S2 94.07(7) 1_655 2_666 ?
S1 Cd1 S2 86.73(4) 2_666 2_666 ?
S1 Cd1 S2 93.27(4) . 2_666 ?
N1 Cd1 S2 94.07(7) 2_566 . ?
N1 Cd1 S2 85.93(7) 1_655 . ?
S1 Cd1 S2 93.27(4) 2_666 . ?
S1 Cd1 S2 86.73(4) . . ?
S2 Cd1 S2 180.0 2_666 . ?
C1 S1 Cd1 99.36(9) . . ?
C2 S2 Cd1 99.59(10) . . ?
C1 N1 Cd1 163.4(2) . 1_455 ?
C5 N3 C3 107.3(2) . . ?
C5 N3 C6 125.2(2) . . ?
C3 N3 C6 127.4(2) . . ?
C5 N4 C4 109.4(2) . . ?
C5 N4 H4A 125.3 . . ?
C4 N4 H4A 125.3 . . ?
N1 C1 S1 177.0(3) . . ?
N2 C2 S2 178.2(3) . . ?
C4 C3 N3 107.1(3) . . ?
C4 C3 H3A 126.5 . . ?
N3 C3 H3A 126.5 . . ?
C3 C4 N4 107.1(3) . . ?
C3 C4 H4B 126.4 . . ?
N4 C4 H4B 126.4 . . ?
N4 C5 N3 109.1(2) . . ?
N4 C5 H5A 125.5 . . ?
N3 C5 H5A 125.5 . . ?
C7 C6 C8 120.3(2) . . ?
C7 C6 N3 120.4(2) . . ?
C8 C6 N3 119.3(2) . . ?
C8 C7 C6 119.7(2) 2_775 . ?
C8 C7 H7A 120.1 2_775 . ?
C6 C7 H7A 120.1 . . ?
C7 C8 C6 120.0(2) 2_775 . ?
C7 C8 H8A 120.0 2_775 . ?
C6 C8 H8A 120.0 . . ?

_refine_diff_density_max         0.581
_refine_diff_density_min         -0.567
_refine_diff_density_rms         0.118

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_3
_database_code_depnum_ccdc_archive 'CCDC 1887328'
loop_
_audit_author_name
_audit_author_address
werf
;jilin University
China
;
_audit_update_record             
;
2019-03-15 deposited with the CCDC.	2019-03-26 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            'C18 H20 Cd2 N10 S6'
_chemical_formula_weight         793.60

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'
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                   8.6561(6)
_cell_length_b                   9.8165(7)
_cell_length_c                   10.2018(7)
_cell_angle_alpha                65.315(2)
_cell_angle_beta                 64.948(2)
_cell_angle_gamma                88.522(2)
_cell_volume                     701.44(9)
_cell_formula_units_Z            1
_cell_measurement_temperature    103(2)
_cell_measurement_reflns_used    13522
_cell_measurement_theta_min      3.106
_cell_measurement_theta_max      25.998

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.879
_exptl_crystal_F_000             390
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.11
_exptl_absorpt_coefficient_mu    1.991
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.772
_exptl_absorpt_correction_T_max  0.803
_exptl_absorpt_process_details   Process-auto
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      103(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID'
_diffrn_measurement_method       omega-scan
_diffrn_detector_area_resol_mean 10
_diffrn_reflns_number            13522
_diffrn_reflns_av_unetI/netI     0.0157
_diffrn_reflns_av_R_equivalents  0.0199
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         3.106
_diffrn_reflns_theta_max         25.998
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             2759
_reflns_number_gt                2685
_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       Process-auto
_computing_cell_refinement       Process-auto
_computing_data_reduction        Process-auto
_computing_structure_solution    'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_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)+(0.0200P)²+0.2312P] 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     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_extinction_coef       0.0424(12)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         2759
_refine_ls_number_parameters     164
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0162
_refine_ls_R_factor_gt           0.0158
_refine_ls_wR_factor_ref         0.0415
_refine_ls_wR_factor_gt          0.0412
_refine_ls_goodness_of_fit_ref   1.121
_refine_ls_restrained_S_all      1.121
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.001

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 0.43394(2) 0.66077(2) 0.71972(2) 0.03078(7) Uani 1 1 d . . . . .
S1 S 0.65132(6) 0.44048(5) 0.69153(6) 0.03725(11) Uani 1 1 d . . . . .
S2 S 0.20818(6) 0.85372(5) 0.77921(5) 0.03928(11) Uani 1 1 d . . . . .
S3 S 0.19133(6) 0.44901(6) 1.00403(6) 0.04254(12) Uani 1 1 d . . . . .
N1 N 0.4000(2) 0.32108(17) 1.15485(19) 0.0408(4) Uani 1 1 d . . . . .
N2 N 0.3724(2) 1.13544(18) 0.5098(2) 0.0475(4) Uani 1 1 d . . . . .
N3 N 0.6528(2) 0.3946(2) 0.4378(2) 0.0459(4) Uani 1 1 d . . . . .
N4 N 0.98679(19) 0.73913(19) 0.45439(19) 0.0389(3) Uani 1 1 d . . . . .
H4A H 0.908003 0.656073 0.526753 0.047 Uiso 1 1 calc R U . . .
N5 N 1.16225(19) 0.92189(17) 0.22709(18) 0.0351(3) Uani 1 1 d . . . . .
C1 C 0.6496(2) 0.41320(19) 0.5428(2) 0.0336(4) Uani 1 1 d . . . . .
C2 C 0.3089(2) 1.01892(19) 0.6198(2) 0.0313(3) Uani 1 1 d . . . . .
C3 C 0.3164(2) 0.37640(17) 1.09059(19) 0.0306(3) Uani 1 1 d . . . . .
C4 C 1.1777(3) 0.9409(2) 0.3482(3) 0.0444(4) Uani 1 1 d . . . . .
H4B H 1.252760 1.020596 0.333539 0.053 Uiso 1 1 calc R U . . .
C5 C 1.0682(3) 0.8270(2) 0.4893(2) 0.0447(4) Uani 1 1 d . . . . .
H5A H 1.050225 0.810125 0.593831 0.054 Uiso 1 1 calc R U . . .
C6 C 1.0439(2) 0.7973(2) 0.2954(2) 0.0350(4) Uani 1 1 d . . . . .
C7 C 0.9839(3) 0.7336(3) 0.2138(3) 0.0527(5) Uani 1 1 d . . . . .
H7A H 1.045736 0.797247 0.096379 0.079 Uiso 1 1 calc R U . . .
H7B H 1.007060 0.629643 0.239672 0.079 Uiso 1 1 calc R U . . .
H7C H 0.858992 0.731512 0.250941 0.079 Uiso 1 1 calc R U . . .
C8 C 1.2585(2) 1.0237(2) 0.0526(2) 0.0419(4) Uani 1 1 d . . . . .
H8A H 1.273285 1.130098 0.036505 0.050 Uiso 1 1 calc R U . . .
H8B H 1.188874 1.016602 -0.000974 0.050 Uiso 1 1 calc R U . . .
C9 C 1.4363(2) 0.9875(2) -0.0286(2) 0.0416(4) Uani 1 1 d . . . . .
H9A H 1.421648 0.879666 -0.008195 0.050 Uiso 1 1 calc R U . . .
H9B H 1.486115 1.051834 -0.146990 0.050 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 N3 2.2830(16) 2_666 ?
Cd1 N2 2.2871(16) 2_676 ?
Cd1 N1 2.3443(15) 2_667 ?
Cd1 S3 2.6785(5) . ?
Cd1 S2 2.7459(5) . ?
Cd1 S1 2.8549(5) . ?
S1 C1 1.6533(18) . ?
S2 C2 1.6443(17) . ?
S3 C3 1.6441(17) . ?
N1 C3 1.155(2) . ?
N2 C2 1.144(2) . ?
N3 C1 1.149(2) . ?
N4 C6 1.328(2) . ?
N4 C5 1.367(3) . ?
N5 C6 1.334(2) . ?
N5 C4 1.384(2) . ?
N5 C8 1.470(2) . ?
C4 C5 1.332(3) . ?
C6 C7 1.474(3) . ?
C8 C9 1.523(3) . ?
C9 C9 1.515(4) 2_875 ?

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
N3 Cd1 N2 88.38(7) 2_666 2_676 ?
N3 Cd1 N1 160.65(6) 2_666 2_667 ?
N2 Cd1 N1 87.55(6) 2_676 2_667 ?
N3 Cd1 S3 96.02(5) 2_666 . ?
N2 Cd1 S3 172.33(4) 2_676 . ?
N1 Cd1 S3 90.29(4) 2_667 . ?
N3 Cd1 S2 97.51(4) 2_666 . ?
N2 Cd1 S2 89.12(4) 2_676 . ?
N1 Cd1 S2 101.34(4) 2_667 . ?
S3 Cd1 S2 84.093(15) . . ?
N3 Cd1 S1 85.00(4) 2_666 . ?
N2 Cd1 S1 96.07(4) 2_676 . ?
N1 Cd1 S1 76.64(4) 2_667 . ?
S3 Cd1 S1 90.581(16) . . ?
S2 Cd1 S1 174.315(13) . . ?
C1 S1 Cd1 104.35(6) . . ?
C2 S2 Cd1 103.28(6) . . ?
C3 S3 Cd1 98.68(6) . . ?
C3 N1 Cd1 148.81(13) . 2_667 ?
C2 N2 Cd1 164.29(15) . 2_676 ?
C1 N3 Cd1 161.71(16) . 2_666 ?
C6 N4 C5 110.10(17) . . ?
C6 N5 C4 108.52(16) . . ?
C6 N5 C8 125.94(16) . . ?
C4 N5 C8 125.53(16) . . ?
N3 C1 S1 178.29(17) . . ?
N2 C2 S2 177.21(16) . . ?
N1 C3 S3 177.73(16) . . ?
C5 C4 N5 107.53(18) . . ?
C4 C5 N4 106.70(17) . . ?
N4 C6 N5 107.16(17) . . ?
N4 C6 C7 125.21(18) . . ?
N5 C6 C7 127.63(17) . . ?
N5 C8 C9 113.69(15) . . ?
C9 C9 C8 114.3(2) 2_875 . ?

_refine_diff_density_max         0.336
_refine_diff_density_min         -0.383
_refine_diff_density_rms         0.079

####################################################################### 
# 
# 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_2
_database_code_depnum_ccdc_archive 'CCDC 1887325'
loop_
_audit_author_name
_audit_author_address
werf
;jilin University
China
;
_audit_update_record             
;
2019-03-15 deposited with the CCDC.	2019-03-26 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            'C15 H18 Cd N8 S4'
_chemical_formula_weight         551.01

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'
Cd Cd -0.8075 1.2024 '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/n'
_space_group_name_Hall           '-P 2yn'

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

_cell_length_a                   10.160(2)
_cell_length_b                   20.971(4)
_cell_length_c                   10.569(2)
_cell_angle_alpha                90
_cell_angle_beta                 93.36(3)
_cell_angle_gamma                90
_cell_volume                     2248.0(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    18989
_cell_measurement_theta_min      3.026
_cell_measurement_theta_max      26.000

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.628
_exptl_crystal_F_000             1104
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.11
_exptl_absorpt_coefficient_mu    1.361
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.838
_exptl_absorpt_correction_T_max  0.861
_exptl_absorpt_process_details   Process-auto
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID'
_diffrn_measurement_method       omega-scan
_diffrn_detector_area_resol_mean 10
_diffrn_reflns_number            18989
_diffrn_reflns_av_unetI/netI     0.0270
_diffrn_reflns_av_R_equivalents  0.0300
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         3.026
_diffrn_reflns_theta_max         26.000
_diffrn_reflns_theta_full        25.242
_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             4409
_reflns_number_gt                3725
_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       Process-auto
_computing_cell_refinement       Process-auto
_computing_data_reduction        Process-auto
_computing_structure_solution    'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_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)+(0.0700P)²+2.7652P] 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         4409
_refine_ls_number_parameters     253
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0434
_refine_ls_R_factor_gt           0.0368
_refine_ls_wR_factor_ref         0.1294
_refine_ls_wR_factor_gt          0.1268
_refine_ls_goodness_of_fit_ref   1.117
_refine_ls_restrained_S_all      1.117
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.001

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 0.23740(3) 0.05340(2) 0.39360(3) 0.04397(14) Uani 1 1 d . . . . .
S1 S 0.42762(14) 0.12348(6) 0.53853(15) 0.0599(3) Uani 1 1 d . . . . .
S2 S 0.04235(13) -0.00293(7) 0.24678(11) 0.0554(3) Uani 1 1 d . . . . .
S3 S 0.02801(13) 0.24285(6) 0.24360(11) 0.0542(3) Uani 1 1 d . . . . .
S4 S 0.43143(14) 0.17201(7) 0.04290(14) 0.0651(4) Uani 1 1 d . . . . .
N1 N 0.6125(4) 0.0313(2) 0.6130(5) 0.0616(11) Uani 1 1 d . . . . .
N2 N -0.1481(4) -0.0162(2) 0.4246(4) 0.0553(10) Uani 1 1 d . . . . .
N3 N 0.1174(4) 0.1485(2) 0.4120(4) 0.0532(10) Uani 1 1 d . . . . .
N4 N 0.3185(5) 0.0915(2) 0.2144(4) 0.0672(12) Uani 1 1 d . . . . .
N5 N -0.3857(4) 0.0276(2) 0.2135(4) 0.0616(11) Uani 1 1 d . . . . .
H5A H -0.438077 0.023080 0.273874 0.074 Uiso 1 1 calc R U . . .
N6 N -0.2424(4) 0.06698(19) 0.0966(3) 0.0458(9) Uani 1 1 d . . . . .
N7 N 0.0924(4) 0.16631(18) -0.3180(4) 0.0490(9) Uani 1 1 d . . . . .
H7A H 0.115729 0.155638 -0.391998 0.059 Uiso 1 1 calc R U . . .
N8 N -0.0271(4) 0.19181(16) -0.1667(3) 0.0407(8) Uani 1 1 d . . . . .
C1 C 0.5367(4) 0.0695(2) 0.5806(4) 0.0433(10) Uani 1 1 d . . . . .
C2 C -0.0687(4) -0.0109(2) 0.3522(4) 0.0427(10) Uani 1 1 d . . . . .
C3 C 0.0797(4) 0.1869(2) 0.3409(4) 0.0398(9) Uani 1 1 d . . . . .
C4 C 0.3644(4) 0.1260(2) 0.1452(4) 0.0464(10) Uani 1 1 d . . . . .
C5 C -0.3715(6) -0.0153(3) 0.1203(7) 0.0750(17) Uani 1 1 d . . . . .
H5B H -0.415521 -0.053985 0.109719 0.090 Uiso 1 1 calc R U . . .
C6 C -0.2819(6) 0.0087(3) 0.0463(6) 0.0678(15) Uani 1 1 d . . . . .
H6A H -0.251466 -0.010265 -0.025924 0.081 Uiso 1 1 calc R U . . .
C7 C -0.3078(5) 0.0780(2) 0.1998(4) 0.0468(10) Uani 1 1 d . . . . .
C8 C 0.1779(5) 0.1756(3) -0.2147(5) 0.0561(12) Uani 1 1 d . . . . .
H8A H 0.269180 0.171678 -0.211328 0.067 Uiso 1 1 calc R U . . .
C9 C 0.1030(5) 0.1916(2) -0.1193(4) 0.0515(11) Uani 1 1 d . . . . .
H9A H 0.132926 0.200854 -0.036462 0.062 Uiso 1 1 calc R U . . .
C10 C -0.0299(5) 0.1758(2) -0.2892(4) 0.0420(9) Uani 1 1 d . . . . .
C11 C -0.1412(5) 0.2102(2) -0.0958(5) 0.0527(11) Uani 1 1 d . . . . .
H11A H -0.197058 0.238406 -0.148144 0.063 Uiso 1 1 calc R U . . .
H11B H -0.110205 0.233915 -0.021044 0.063 Uiso 1 1 calc R U . . .
C12 C -0.2227(5) 0.1544(3) -0.0551(5) 0.0572(12) Uani 1 1 d . . . . .
H12A H -0.250257 0.129505 -0.129367 0.069 Uiso 1 1 calc R U . . .
H12B H -0.301528 0.170456 -0.018463 0.069 Uiso 1 1 calc R U . . .
C13 C -0.1500(5) 0.1112(2) 0.0404(4) 0.0488(10) Uani 1 1 d . . . . .
H13A H -0.083257 0.087160 -0.001168 0.059 Uiso 1 1 calc R U . . .
H13B H -0.106083 0.136798 0.106653 0.059 Uiso 1 1 calc R U . . .
C14 C -0.2936(7) 0.1334(3) 0.2844(5) 0.0704(16) Uani 1 1 d . . . . .
H14A H -0.352825 0.129194 0.351454 0.106 Uiso 1 1 calc R U . . .
H14B H -0.204540 0.135629 0.319934 0.106 Uiso 1 1 calc R U . . .
H14C H -0.314106 0.171623 0.237306 0.106 Uiso 1 1 calc R U . . .
C15 C -0.1492(5) 0.1682(3) -0.3767(5) 0.0592(13) Uani 1 1 d . . . . .
H15A H -0.226465 0.178053 -0.332437 0.089 Uiso 1 1 calc R U . . .
H15B H -0.143562 0.196708 -0.447357 0.089 Uiso 1 1 calc R U . . .
H15C H -0.154349 0.125072 -0.406861 0.089 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 N4 2.256(4) . ?
Cd1 N2 2.309(4) 3_556 ?
Cd1 N1 2.345(4) 3_656 ?
Cd1 N3 2.351(4) . ?
Cd1 S2 2.7148(14) . ?
Cd1 S1 2.8096(14) . ?
S1 C1 1.628(5) . ?
S2 C2 1.640(5) . ?
S3 C3 1.628(4) . ?
S4 C4 1.628(5) . ?
N1 C1 1.149(6) . ?
N2 C2 1.149(6) . ?
N3 C3 1.152(5) . ?
N4 C4 1.147(6) . ?
N5 C7 1.334(6) . ?
N5 C5 1.348(8) . ?
N6 C7 1.331(6) . ?
N6 C6 1.382(6) . ?
N6 C13 1.469(6) . ?
N7 C10 1.311(6) . ?
N7 C8 1.369(6) . ?
N8 C10 1.337(5) . ?
N8 C9 1.386(6) . ?
N8 C11 1.468(6) . ?
C5 C6 1.333(9) . ?
C7 C14 1.468(7) . ?
C8 C9 1.340(7) . ?
C10 C15 1.489(6) . ?
C11 C12 1.511(7) . ?
C12 C13 1.516(7) . ?

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
N4 Cd1 N2 178.14(16) . 3_556 ?
N4 Cd1 N1 88.44(18) . 3_656 ?
N2 Cd1 N1 93.26(18) 3_556 3_656 ?
N4 Cd1 N3 89.21(16) . . ?
N2 Cd1 N3 89.23(15) 3_556 . ?
N1 Cd1 N3 170.48(15) 3_656 . ?
N4 Cd1 S2 87.96(14) . . ?
N2 Cd1 S2 91.11(10) 3_556 . ?
N1 Cd1 S2 96.18(11) 3_656 . ?
N3 Cd1 S2 92.96(11) . . ?
N4 Cd1 S1 89.96(14) . . ?
N2 Cd1 S1 90.82(11) 3_556 . ?
N1 Cd1 S1 89.12(11) 3_656 . ?
N3 Cd1 S1 81.65(11) . . ?
S2 Cd1 S1 174.25(4) . . ?
C1 S1 Cd1 102.75(16) . . ?
C2 S2 Cd1 99.47(15) . . ?
C1 N1 Cd1 160.8(4) . 3_656 ?
C2 N2 Cd1 155.8(4) . 3_556 ?
C3 N3 Cd1 133.9(3) . . ?
C4 N4 Cd1 160.2(4) . . ?
C7 N5 C5 111.1(5) . . ?
C7 N6 C6 108.7(4) . . ?
C7 N6 C13 125.7(4) . . ?
C6 N6 C13 125.5(4) . . ?
C10 N7 C8 111.0(4) . . ?
C10 N8 C9 108.3(4) . . ?
C10 N8 C11 126.0(4) . . ?
C9 N8 C11 125.5(4) . . ?
N1 C1 S1 178.4(5) . . ?
N2 C2 S2 178.9(4) . . ?
N3 C3 S3 178.2(4) . . ?
N4 C4 S4 177.1(5) . . ?
C6 C5 N5 106.4(5) . . ?
C5 C6 N6 107.6(5) . . ?
N6 C7 N5 106.2(4) . . ?
N6 C7 C14 127.0(5) . . ?
N5 C7 C14 126.8(5) . . ?
C9 C8 N7 105.9(4) . . ?
C8 C9 N8 107.5(4) . . ?
N7 C10 N8 107.3(4) . . ?
N7 C10 C15 125.9(4) . . ?
N8 C10 C15 126.8(4) . . ?
N8 C11 C12 113.8(4) . . ?
C11 C12 C13 113.5(4) . . ?
N6 C13 C12 110.4(4) . . ?

_refine_diff_density_max         0.551
_refine_diff_density_min         -0.357
_refine_diff_density_rms         0.083

