# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 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_1_a
_database_code_depnum_ccdc_archive 'CCDC 2202686'
loop_
_audit_author_name
_audit_author_address
'XiaoQin Cao'
;Jiangxi University of Science and Technology
China
;
_audit_update_record             
;
2022-08-22 deposited with the CCDC.	2022-12-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C18 H8 Cd N6 O6 S2'
_chemical_formula_weight         580.82

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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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                   10.1318(3)
_cell_length_b                   10.4983(3)
_cell_length_c                   10.9116(3)
_cell_angle_alpha                105.4870(10)
_cell_angle_beta                 97.6220(10)
_cell_angle_gamma                99.9180(10)
_cell_volume                     1082.09(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    9932
_cell_measurement_theta_min      3.220
_cell_measurement_theta_max      27.471

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.783
_exptl_crystal_F_000             572
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.2
_exptl_absorpt_coefficient_mu    1.251
_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      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            13525
_diffrn_reflns_av_unetI/netI     0.0170
_diffrn_reflns_av_R_equivalents  0.0177
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_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         3.220
_diffrn_reflns_theta_max         25.009
_diffrn_reflns_theta_full        25.009
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.994
_reflns_number_total             3779
_reflns_number_gt                3533
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0540P)²+4.3043P] 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         3779
_refine_ls_number_parameters     298
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.0382
_refine_ls_R_factor_gt           0.0357
_refine_ls_wR_factor_ref         0.1099
_refine_ls_wR_factor_gt          0.1074
_refine_ls_goodness_of_fit_ref   1.086
_refine_ls_restrained_S_all      1.088
_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 0.12662(3) 0.62257(3) -0.05242(3) 0.02335(13) Uani 1 1 d . . . . .
O1 O 0.1131(4) 0.8313(4) -0.0590(4) 0.0454(9) Uani 1 1 d . . . . .
C1 C 0.9625(5) 0.4110(5) 0.6530(5) 0.0384(11) Uani 1 1 d . . . . .
H1 H 1.005213 0.339959 0.655968 0.046 Uiso 1 1 calc R U . . .
N1 N 0.9946(4) 0.5355(4) 0.7435(4) 0.0327(9) Uani 1 1 d . . . . .
S1 S 0.54862(15) 0.80034(17) 0.74757(12) 0.0501(4) Uani 1 1 d . . . . .
S2 S 0.13370(11) 1.10704(11) -0.06646(12) 0.0314(3) Uani 1 1 d . . . . .
O2 O 0.3063(4) 0.7977(4) -0.1150(5) 0.0568(12) Uani 1 1 d . . . . .
C2 C 0.9106(5) 0.6053(5) 0.7049(5) 0.0339(11) Uani 1 1 d . . . . .
N2 N 0.8259(4) 0.5307(4) 0.5925(4) 0.0305(8) Uani 1 1 d . . . . .
O4 O 0.2716(3) 1.4701(3) -0.0881(3) 0.0336(7) Uani 1 1 d . . . . .
C4 C 0.7217(4) 0.5740(5) 0.5233(4) 0.0301(10) Uani 1 1 d . . . . .
N4 N 0.2522(4) 0.6977(4) 0.1549(4) 0.0320(9) Uani 1 1 d . . . . .
N3 N 0.4138(4) 0.7078(4) 0.3147(4) 0.0310(8) Uani 1 1 d . . . . .
O3 O 0.0792(3) 1.3860(3) -0.0377(4) 0.0359(8) Uani 1 1 d . . . . .
C3 C 0.8593(5) 0.4067(5) 0.5584(5) 0.0382(11) Uani 1 1 d . . . . .
H3 H 0.819243 0.334166 0.485248 0.046 Uiso 1 1 calc R U . . .
C5 C 0.6472(5) 0.6620(5) 0.5919(4) 0.0307(10) Uani 1 1 d . . . . .
N5 N 0.6597(4) 0.7089(5) 0.7210(4) 0.0403(10) Uani 1 1 d . . . . .
C6 C 0.6907(5) 0.5316(5) 0.3912(4) 0.0338(11) Uani 1 1 d . . . . .
H6 H 0.737341 0.472015 0.345133 0.041 Uiso 1 1 calc R U . . .
N6 N 0.4806(4) 0.7893(5) 0.6019(4) 0.0422(11) Uani 1 1 d . . . . .
C9 C 0.5166(4) 0.6639(5) 0.3853(4) 0.0306(10) Uani 1 1 d . . . . .
C8 C 0.5450(5) 0.7081(5) 0.5230(5) 0.0324(10) Uani 1 1 d . . . . .
C7 C 0.5882(5) 0.5772(5) 0.3232(4) 0.0334(11) Uani 1 1 d . . . . .
H7 H 0.569586 0.546690 0.233188 0.040 Uiso 1 1 calc R U . . .
C10 C 0.3885(6) 0.8349(6) 0.3346(6) 0.0499(15) Uani 1 1 d . . . . .
H10 H 0.431254 0.911571 0.402847 0.060 Uiso 1 1 calc R U . . .
C11 C 0.3287(5) 0.6278(5) 0.2041(4) 0.0306(10) Uani 1 1 d . . . . .
C12 C 0.2895(6) 0.8269(5) 0.2361(5) 0.0460(13) Uani 1 1 d . . . . .
H12 H 0.252041 0.898869 0.224892 0.055 Uiso 1 1 calc R U . . .
C13 C 0.2256(5) 0.8712(5) -0.0870(5) 0.0312(10) Uani 1 1 d . . . . .
C14 C 0.2594(5) 1.0163(4) -0.0824(4) 0.0285(10) Uani 1 1 d . . . . .
C15 C 0.3799(5) 1.0943(5) -0.0860(5) 0.0338(11) Uani 1 1 d . . . . .
H15 H 0.459708 1.062784 -0.092694 0.041 Uiso 1 1 calc R U . . .
C16 C 0.3702(5) 1.2287(5) -0.0784(5) 0.0327(10) Uani 1 1 d . . . . .
H16 H 0.443220 1.295536 -0.078889 0.039 Uiso 1 1 calc R U . . .
C17 C 0.2422(5) 1.2497(4) -0.0702(4) 0.0264(9) Uani 1 1 d . . . . .
C18 C 0.1941(5) 1.3757(4) -0.0650(4) 0.0256(9) Uani 1 1 d . . . . .
O1W O 0.9511(14) 0.8863(13) 0.5781(13) 0.203(5) Uani 1 1 d . U . . .
O2W O 0.0919(17) 0.999(2) -0.4617(18) 0.287(8) Uani 1 1 d . 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 O1 2.239(3) . ?
Cd1 N1 2.299(4) 1_454 ?
Cd1 N4 2.301(4) . ?
Cd1 O4 2.345(3) 1_545 ?
Cd1 O3 2.418(3) 2_575 ?
Cd1 O3 2.499(3) 1_545 ?
Cd1 O2 2.647(4) . ?
O1 C13 1.250(6) . ?
C1 C3 1.354(7) . ?
C1 N1 1.367(7) . ?
C1 H1 0.9300 . ?
N1 C2 1.313(6) . ?
S1 N5 1.607(5) . ?
S1 N6 1.612(4) . ?
S2 C17 1.712(4) . ?
S2 C14 1.717(4) . ?
O2 C13 1.231(6) . ?
C2 N2 1.353(6) . ?
N2 C3 1.369(7) . ?
N2 C4 1.424(6) . ?
O4 C18 1.256(6) . ?
C4 C6 1.365(6) . ?
C4 C5 1.416(7) . ?
N4 C11 1.313(6) . ?
N4 C12 1.364(7) . ?
N3 C11 1.356(6) . ?
N3 C10 1.368(7) . ?
N3 C9 1.425(6) . ?
O3 C18 1.255(6) . ?
C3 H3 0.9300 . ?
C5 N5 1.343(6) . ?
C5 C8 1.426(7) . ?
C6 C7 1.419(7) . ?
C6 H6 0.9300 . ?
N6 C8 1.357(6) . ?
C9 C7 1.358(7) . ?
C9 C8 1.423(6) . ?
C7 H7 0.9300 . ?
C10 C12 1.344(8) . ?
C10 H10 0.9300 . ?
C12 H12 0.9300 . ?
C13 C14 1.489(6) . ?
C14 C15 1.359(7) . ?
C15 C16 1.411(6) . ?
C15 H15 0.9300 . ?
C16 C17 1.363(6) . ?
C16 H16 0.9300 . ?
C17 C18 1.476(6) . ?

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
O1 Cd1 N1 89.38(15) . 1_454 ?
O1 Cd1 N4 93.61(15) . . ?
N1 Cd1 N4 176.37(14) 1_454 . ?
O1 Cd1 O4 140.82(12) . 1_545 ?
N1 Cd1 O4 94.83(13) 1_454 1_545 ?
N4 Cd1 O4 84.16(13) . 1_545 ?
O1 Cd1 O3 87.64(12) . 2_575 ?
N1 Cd1 O3 89.20(13) 1_454 2_575 ?
N4 Cd1 O3 88.85(13) . 2_575 ?
O4 Cd1 O3 131.26(11) 1_545 2_575 ?
O1 Cd1 O3 165.16(12) . 1_545 ?
N1 Cd1 O3 86.44(13) 1_454 1_545 ?
N4 Cd1 O3 90.16(13) . 1_545 ?
O4 Cd1 O3 53.86(11) 1_545 1_545 ?
O3 Cd1 O3 78.08(12) 2_575 1_545 ?
O1 Cd1 O2 52.29(12) . . ?
N1 Cd1 O2 95.11(15) 1_454 . ?
N4 Cd1 O2 88.37(15) . . ?
O4 Cd1 O2 88.53(11) 1_545 . ?
O3 Cd1 O2 139.52(11) 2_575 . ?
O3 Cd1 O2 142.29(11) 1_545 . ?
C13 O1 Cd1 101.4(3) . . ?
C3 C1 N1 109.8(5) . . ?
C3 C1 H1 125.1 . . ?
N1 C1 H1 125.1 . . ?
C2 N1 C1 106.1(4) . . ?
C2 N1 Cd1 118.7(3) . 1_656 ?
C1 N1 Cd1 134.1(3) . 1_656 ?
N5 S1 N6 101.1(2) . . ?
C17 S2 C14 91.5(2) . . ?
C13 O2 Cd1 82.6(3) . . ?
N1 C2 N2 110.9(4) . . ?
C2 N2 C3 107.2(4) . . ?
C2 N2 C4 126.0(4) . . ?
C3 N2 C4 126.8(4) . . ?
C18 O4 Cd1 95.5(3) . 1_565 ?
C6 C4 C5 118.7(4) . . ?
C6 C4 N2 121.4(4) . . ?
C5 C4 N2 119.9(4) . . ?
C11 N4 C12 106.2(4) . . ?
C11 N4 Cd1 123.9(3) . . ?
C12 N4 Cd1 128.1(3) . . ?
C11 N3 C10 106.9(4) . . ?
C11 N3 C9 124.0(4) . . ?
C10 N3 C9 128.9(4) . . ?
C18 O3 Cd1 166.0(3) . 2_575 ?
C18 O3 Cd1 88.4(3) . 1_565 ?
Cd1 O3 Cd1 101.92(12) 2_575 1_565 ?
C1 C3 N2 106.0(4) . . ?
C1 C3 H3 127.0 . . ?
N2 C3 H3 127.0 . . ?
N5 C5 C4 126.9(4) . . ?
N5 C5 C8 113.1(4) . . ?
C4 C5 C8 120.0(4) . . ?
C5 N5 S1 106.7(3) . . ?
C4 C6 C7 120.9(4) . . ?
C4 C6 H6 119.5 . . ?
C7 C6 H6 119.5 . . ?
C8 N6 S1 105.9(3) . . ?
C7 C9 C8 118.2(4) . . ?
C7 C9 N3 121.1(4) . . ?
C8 C9 N3 120.7(4) . . ?
N6 C8 C9 126.9(4) . . ?
N6 C8 C5 113.2(4) . . ?
C9 C8 C5 119.9(4) . . ?
C9 C7 C6 122.1(4) . . ?
C9 C7 H7 118.9 . . ?
C6 C7 H7 118.9 . . ?
C12 C10 N3 106.4(5) . . ?
C12 C10 H10 126.8 . . ?
N3 C10 H10 126.8 . . ?
N4 C11 N3 110.6(4) . . ?
C10 C12 N4 109.9(5) . . ?
C10 C12 H12 125.0 . . ?
N4 C12 H12 125.0 . . ?
O2 C13 O1 123.3(4) . . ?
O2 C13 C14 120.7(4) . . ?
O1 C13 C14 115.9(4) . . ?
C15 C14 C13 129.8(4) . . ?
C15 C14 S2 111.7(3) . . ?
C13 C14 S2 118.5(3) . . ?
C14 C15 C16 112.4(4) . . ?
C14 C15 H15 123.8 . . ?
C16 C15 H15 123.8 . . ?
C17 C16 C15 112.7(4) . . ?
C17 C16 H16 123.6 . . ?
C15 C16 H16 123.6 . . ?
C16 C17 C18 127.5(4) . . ?
C16 C17 S2 111.6(3) . . ?
C18 C17 S2 121.0(3) . . ?
O3 C18 O4 122.2(4) . . ?
O3 C18 C17 119.9(4) . . ?
O4 C18 C17 118.0(4) . . ?

_refine_diff_density_max         2.419
_refine_diff_density_min         -0.858
_refine_diff_density_rms         0.118



