# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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_d7847
_database_code_depnum_ccdc_archive 'CCDC 1851613'
loop_
_audit_author_name
_audit_author_address
'Shan Gao'
;Heilongjiang University
China
;
_audit_update_record             
;
2018-06-26 deposited with the CCDC.	2021-05-04 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C26 H28 Cd N4 O6 S2, 2(H2 O)'
_chemical_formula_sum            'C26 H32 Cd N4 O8 S2'
_chemical_formula_weight         705.08

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'
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'

_symmetry_cell_setting           orthorhombic

_symmetry_space_group_name_H-M   'P b c n'
_symmetry_space_group_name_Hall  '-P 2n 2ab'

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

_cell_length_a                   12.2002(3)
_cell_length_b                   12.6969(3)
_cell_length_c                   18.9004(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     2927.74(12)
_cell_formula_units_Z            4
_cell_measurement_temperature    295(2)
_cell_measurement_reflns_used    2833
_cell_measurement_theta_min      3.1637
_cell_measurement_theta_max      27.5610

_exptl_crystal_description       prism
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.18
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.600
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1440
_exptl_absorpt_coefficient_mu    0.943
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8338
_exptl_absorpt_correction_T_max  0.8486
_exptl_absorpt_process_details   
; 
CrysAlis Pro (Agilent, 2013)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm. 
;

_diffrn_ambient_temperature      295(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  'Xcalibur, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 16.1954
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            6745
_diffrn_reflns_av_R_equivalents  0.0263
_diffrn_reflns_av_sigmaI/netI    0.0420
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -5
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         3.16
_diffrn_reflns_theta_max         27.56
_reflns_number_total             3356
_reflns_number_gt                2520
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       
;
CrysAlis Pro (Agilent, 2013)
;
_computing_cell_refinement       
;
CrysAlis Pro (Agilent, 2013)
;
_computing_data_reduction        
;
CrysAlis Pro (Agilent, 2013)
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    '(K. Brandenburg, Diamond 3.1, 2009)'
_computing_publication_material  '(K. Brandenburg, Diamond 3.1, 2009)'
_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)+(0.0286P)²+1.1039P] 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     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         3356
_refine_ls_number_parameters     195
_refine_ls_number_restraints     4
_refine_ls_R_factor_all          0.0517
_refine_ls_R_factor_gt           0.0344
_refine_ls_wR_factor_ref         0.0784
_refine_ls_wR_factor_gt          0.0706
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_restrained_S_all      1.034
_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
Cd1 Cd 0.0000 0.97093(2) 0.7500 0.02393(9) Uani 1 2 d S . .
S2 S -0.18411(6) 0.91865(6) 0.89788(4) 0.03695(19) Uani 1 1 d . . .
O3 O -0.14018(18) 0.9586(2) 0.96356(13) 0.0606(7) Uani 1 1 d . . .
O1 O -0.13665(18) 0.97366(19) 0.83785(13) 0.0517(6) Uani 1 1 d . . .
C1 C -0.3245(2) 0.9517(2) 0.89906(16) 0.0323(6) Uani 1 1 d . . .
N2 N 0.40034(17) 0.61789(18) 0.79322(13) 0.0265(5) Uani 1 1 d D . .
C10 C 0.2221(2) 0.7022(2) 0.82780(16) 0.0292(6) Uani 1 1 d . . .
N1 N 0.10334(17) 0.85255(18) 0.81683(13) 0.0299(5) Uani 1 1 d . . .
C7 C 0.1179(2) 0.8706(2) 0.88611(17) 0.0360(7) Uani 1 1 d . . .
H7 H 0.0828 0.9283 0.9063 0.043 Uiso 1 1 calc R . .
C9 C 0.2339(2) 0.7232(2) 0.89942(17) 0.0370(7) Uani 1 1 d . . .
H9 H 0.2768 0.6795 0.9275 0.044 Uiso 1 1 calc R . .
C11 C 0.1560(2) 0.7697(2) 0.78875(16) 0.0325(6) Uani 1 1 d . . .
H11 H 0.1478 0.7568 0.7406 0.039 Uiso 1 1 calc R . .
C12 C 0.2799(2) 0.6096(2) 0.79357(19) 0.0345(7) Uani 1 1 d . . .
H12A H 0.2592 0.5457 0.8184 0.041 Uiso 1 1 calc R . .
H12B H 0.2544 0.6031 0.7451 0.041 Uiso 1 1 calc R . .
C5 C -0.4650(3) 1.0818(3) 0.8997(2) 0.0602(11) Uani 1 1 d . . .
H5 H -0.4871 1.1517 0.8966 0.072 Uiso 1 1 calc R . .
C6 C -0.3556(3) 1.0563(2) 0.89520(19) 0.0438(8) Uani 1 1 d . . .
H6 H -0.3032 1.1089 0.8897 0.053 Uiso 1 1 calc R . .
C8 C 0.1820(2) 0.8086(3) 0.92863(17) 0.0392(7) Uani 1 1 d . . .
H8 H 0.1901 0.8241 0.9764 0.047 Uiso 1 1 calc R . .
C2 C -0.4014(3) 0.8736(3) 0.90860(19) 0.0449(8) Uani 1 1 d . . .
H2A H -0.3799 0.8035 0.9116 0.054 Uiso 1 1 calc R . .
C4 C -0.5413(3) 1.0037(4) 0.9087(3) 0.0677(12) Uani 1 1 d . . .
H4 H -0.6152 1.0212 0.9115 0.081 Uiso 1 1 calc R . .
O2 O -0.1764(2) 0.80670(19) 0.89154(18) 0.0732(9) Uani 1 1 d . . .
O1W O 0.00362(19) 1.1348(2) 0.93619(14) 0.0523(6) Uani 1 1 d D . .
C3 C -0.5103(3) 0.9005(3) 0.9137(3) 0.0602(11) Uani 1 1 d . . .
H3 H -0.5629 0.8485 0.9206 0.072 Uiso 1 1 calc R . .
C13 C 0.4383(2) 0.7100(2) 0.75267(17) 0.0384(7) Uani 1 1 d . . .
H13A H 0.4140 0.7741 0.7758 0.046 Uiso 1 1 calc R . .
H13B H 0.4067 0.7083 0.7056 0.046 Uiso 1 1 calc R . .
H2N1 H 0.418(3) 0.623(3) 0.8368(7) 0.058 Uiso 1 1 d D . .
H1W1 H -0.0474(19) 1.089(2) 0.9340(17) 0.058 Uiso 1 1 d D . .
H1W2 H 0.045(2) 1.123(2) 0.9713(13) 0.058 Uiso 1 1 d D . .


_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 2.333(2) 4_556 ?
Cd1 N1 2.333(2) . ?
Cd1 O1 2.353(2) . ?
Cd1 O1 2.353(2) 4_556 ?
Cd1 N2 2.372(2) 7_665 ?
Cd1 N2 2.372(2) 6_567 ?
S2 O2 1.430(2) . ?
S2 O3 1.444(3) . ?
S2 O1 1.453(2) . ?
S2 C1 1.763(3) . ?
C1 C2 1.377(4) . ?
C1 C6 1.384(4) . ?
N2 C13 1.473(4) . ?
N2 C12 1.474(3) . ?
N2 Cd1 2.372(2) 6_657 ?
N2 H2N1 0.855(10) . ?
C10 C9 1.387(4) . ?
C10 C11 1.389(4) . ?
C10 C12 1.516(4) . ?
N1 C7 1.341(4) . ?
N1 C11 1.342(3) . ?
C7 C8 1.370(4) . ?
C7 H7 0.9300 . ?
C9 C8 1.372(4) . ?
C9 H9 0.9300 . ?
C11 H11 0.9300 . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C5 C4 1.371(5) . ?
C5 C6 1.375(4) . ?
C5 H5 0.9300 . ?
C6 H6 0.9300 . ?
C8 H8 0.9300 . ?
C2 C3 1.375(4) . ?
C2 H2A 0.9300 . ?
C4 C3 1.367(5) . ?
C4 H4 0.9300 . ?
O1W H1W1 0.850(10) . ?
O1W H1W2 0.845(10) . ?
C3 H3 0.9300 . ?
C13 C13 1.510(6) 4_656 ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?

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 99.79(12) 4_556 . ?
N1 Cd1 O1 90.50(9) 4_556 . ?
N1 Cd1 O1 90.59(8) . . ?
N1 Cd1 O1 90.59(8) 4_556 4_556 ?
N1 Cd1 O1 90.50(9) . 4_556 ?
O1 Cd1 O1 178.32(12) . 4_556 ?
N1 Cd1 N2 165.95(8) 4_556 7_665 ?
N1 Cd1 N2 92.48(8) . 7_665 ?
O1 Cd1 N2 96.24(9) . 7_665 ?
O1 Cd1 N2 82.43(8) 4_556 7_665 ?
N1 Cd1 N2 92.48(8) 4_556 6_567 ?
N1 Cd1 N2 165.95(8) . 6_567 ?
O1 Cd1 N2 82.43(8) . 6_567 ?
O1 Cd1 N2 96.24(9) 4_556 6_567 ?
N2 Cd1 N2 76.27(11) 7_665 6_567 ?
O2 S2 O3 113.36(18) . . ?
O2 S2 O1 112.72(17) . . ?
O3 S2 O1 110.78(15) . . ?
O2 S2 C1 107.58(15) . . ?
O3 S2 C1 105.42(15) . . ?
O1 S2 C1 106.41(14) . . ?
S2 O1 Cd1 145.73(14) . . ?
C2 C1 C6 120.7(3) . . ?
C2 C1 S2 119.5(2) . . ?
C6 C1 S2 119.7(2) . . ?
C13 N2 C12 111.9(2) . . ?
C13 N2 Cd1 106.53(16) . 6_657 ?
C12 N2 Cd1 117.16(17) . 6_657 ?
C13 N2 H2N1 111(2) . . ?
C12 N2 H2N1 105(2) . . ?
Cd1 N2 H2N1 105(2) 6_657 . ?
C9 C10 C11 117.4(3) . . ?
C9 C10 C12 121.2(3) . . ?
C11 C10 C12 121.4(3) . . ?
C7 N1 C11 117.2(2) . . ?
C7 N1 Cd1 119.33(19) . . ?
C11 N1 Cd1 123.3(2) . . ?
N1 C7 C8 123.3(3) . . ?
N1 C7 H7 118.3 . . ?
C8 C7 H7 118.3 . . ?
C8 C9 C10 119.8(3) . . ?
C8 C9 H9 120.1 . . ?
C10 C9 H9 120.1 . . ?
N1 C11 C10 123.5(3) . . ?
N1 C11 H11 118.3 . . ?
C10 C11 H11 118.3 . . ?
N2 C12 C10 114.2(2) . . ?
N2 C12 H12A 108.7 . . ?
C10 C12 H12A 108.7 . . ?
N2 C12 H12B 108.7 . . ?
C10 C12 H12B 108.7 . . ?
H12A C12 H12B 107.6 . . ?
C4 C5 C6 119.8(4) . . ?
C4 C5 H5 120.1 . . ?
C6 C5 H5 120.1 . . ?
C5 C6 C1 119.3(3) . . ?
C5 C6 H6 120.4 . . ?
C1 C6 H6 120.4 . . ?
C7 C8 C9 118.8(3) . . ?
C7 C8 H8 120.6 . . ?
C9 C8 H8 120.6 . . ?
C3 C2 C1 119.3(3) . . ?
C3 C2 H2A 120.4 . . ?
C1 C2 H2A 120.4 . . ?
C3 C4 C5 120.9(3) . . ?
C3 C4 H4 119.5 . . ?
C5 C4 H4 119.5 . . ?
H1W1 O1W H1W2 110.8(17) . . ?
C4 C3 C2 120.0(3) . . ?
C4 C3 H3 120.0 . . ?
C2 C3 H3 120.0 . . ?
N2 C13 C13 110.4(2) . 4_656 ?
N2 C13 H13A 109.6 . . ?
C13 C13 H13A 109.6 4_656 . ?
N2 C13 H13B 109.6 . . ?
C13 C13 H13B 109.6 4_656 . ?
H13A C13 H13B 108.1 . . ?

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
O2 S2 O1 Cd1 -32.1(3) . . . . ?
O3 S2 O1 Cd1 96.1(3) . . . . ?
C1 S2 O1 Cd1 -149.8(3) . . . . ?
N1 Cd1 O1 S2 78.8(3) 4_556 . . . ?
N1 Cd1 O1 S2 -21.0(3) . . . . ?
O1 Cd1 O1 S2 -151.1(3) 4_556 . . . ?
N2 Cd1 O1 S2 -113.6(3) 7_665 . . . ?
N2 Cd1 O1 S2 171.2(3) 6_567 . . . ?
O2 S2 C1 C2 13.1(3) . . . . ?
O3 S2 C1 C2 -108.2(3) . . . . ?
O1 S2 C1 C2 134.1(3) . . . . ?
O2 S2 C1 C6 -171.3(3) . . . . ?
O3 S2 C1 C6 67.4(3) . . . . ?
O1 S2 C1 C6 -50.3(3) . . . . ?
N1 Cd1 N1 C7 -136.9(2) 4_556 . . . ?
O1 Cd1 N1 C7 -46.3(2) . . . . ?
O1 Cd1 N1 C7 132.4(2) 4_556 . . . ?
N2 Cd1 N1 C7 50.0(2) 7_665 . . . ?
N2 Cd1 N1 C7 13.6(5) 6_567 . . . ?
N1 Cd1 N1 C11 47.73(19) 4_556 . . . ?
O1 Cd1 N1 C11 138.3(2) . . . . ?
O1 Cd1 N1 C11 -43.0(2) 4_556 . . . ?
N2 Cd1 N1 C11 -125.4(2) 7_665 . . . ?
N2 Cd1 N1 C11 -161.8(3) 6_567 . . . ?
C11 N1 C7 C8 -0.8(4) . . . . ?
Cd1 N1 C7 C8 -176.5(2) . . . . ?
C11 C10 C9 C8 -0.7(4) . . . . ?
C12 C10 C9 C8 179.0(3) . . . . ?
C7 N1 C11 C10 1.1(4) . . . . ?
Cd1 N1 C11 C10 176.6(2) . . . . ?
C9 C10 C11 N1 -0.4(4) . . . . ?
C12 C10 C11 N1 180.0(2) . . . . ?
C13 N2 C12 C10 -61.8(3) . . . . ?
Cd1 N2 C12 C10 174.84(19) 6_657 . . . ?
C9 C10 C12 N2 -65.4(4) . . . . ?
C11 C10 C12 N2 114.2(3) . . . . ?
C4 C5 C6 C1 0.8(6) . . . . ?
C2 C1 C6 C5 -1.2(5) . . . . ?
S2 C1 C6 C5 -176.8(3) . . . . ?
N1 C7 C8 C9 -0.2(5) . . . . ?
C10 C9 C8 C7 1.0(5) . . . . ?
C6 C1 C2 C3 0.6(5) . . . . ?
S2 C1 C2 C3 176.1(3) . . . . ?
C6 C5 C4 C3 0.3(7) . . . . ?
C5 C4 C3 C2 -0.9(7) . . . . ?
C1 C2 C3 C4 0.5(6) . . . . ?
C12 N2 C13 C13 -174.4(3) . . . 4_656 ?
Cd1 N2 C13 C13 -45.2(3) 6_657 . . 4_656 ?

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
N2 H2N1 O1W 0.855(10) 2.111(12) 2.953(4) 168(3) 7_655
O1W H1W2 O3 0.845(10) 1.987(17) 2.788(3) 158(3) 5_577

_diffrn_measured_fraction_theta_max 0.990
_diffrn_reflns_theta_full        27.56
_diffrn_measured_fraction_theta_full 0.990
_refine_diff_density_max         0.485
_refine_diff_density_min         -0.475
_refine_diff_density_rms         0.070
