# Supplementary Information (SI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# 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_Cd-TzBDP
_database_code_depnum_ccdc_archive 'CCDC 2355405'
loop_
_audit_author_name
_audit_author_address
'Lin Ma'
;Dalian University of Technology
China
;
_audit_update_record             
;
2024-07-11 deposited with the CCDC.	2024-09-19 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            'C3.75 H1.75 Cd0.25 N0.75 O1.75 S0.25'
_chemical_formula_weight         121.42

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'
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'
H H 0.0000 0.0000 '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                   7.7436(17)
_cell_length_b                   9.132(2)
_cell_length_c                   12.604(3)
_cell_angle_alpha                108.398(4)
_cell_angle_beta                 91.815(4)
_cell_angle_gamma                108.545(4)
_cell_volume                     793.1(3)
_cell_formula_units_Z            8
_cell_measurement_temperature    260(2)
_cell_measurement_reflns_used    9850
_cell_measurement_theta_min      2.51
_cell_measurement_theta_max      30.88

_exptl_crystal_description       block
_exptl_crystal_colour            brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.034
_exptl_crystal_F_000             476
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    1.557
_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      260(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            4977
_diffrn_reflns_av_unetI/netI     0.0572
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_limit_h_min       ?
_diffrn_reflns_limit_h_max       ?
_diffrn_reflns_limit_k_min       ?
_diffrn_reflns_limit_k_max       ?
_diffrn_reflns_limit_l_min       ?
_diffrn_reflns_limit_l_max       ?
_diffrn_reflns_theta_min         2.505
_diffrn_reflns_theta_max         30.901
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             4977
_reflns_number_gt                3916
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0272P)²+3.1609P] 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         4977
_refine_ls_number_parameters     251
_refine_ls_number_restraints     4
_refine_ls_R_factor_all          0.0755
_refine_ls_R_factor_gt           0.0513
_refine_ls_wR_factor_ref         0.1095
_refine_ls_wR_factor_gt          0.1016
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_restrained_S_all      1.085
_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
S2 S 0.2447(17) 0.6918(17) 0.0835(14) 0.0331(4) Uani 0.087(4) 1 d D . P A 1
N4 N -0.083(3) 0.635(3) -0.016(4) 0.0251(8) Uani 0.087(4) 1 d D . P A 1
S1 S -0.05939(16) 0.70035(17) -0.00850(13) 0.0331(4) Uani 0.913(4) 1 d . . P A
2
N2 N 0.2276(5) 0.6179(7) 0.0712(3) 0.0251(8) Uani 0.913(4) 1 d . . P A 2
O1 O 1.5074(4) 0.6893(4) 0.4619(3) 0.0391(8) Uani 1 1 d . . . . .
Cd1 Cd 0.71547(4) -0.05415(4) 0.53156(3) 0.02415(9) Uani 1 1 d . . . . .
N1 N 0.7290(4) 0.4653(4) 0.2254(3) 0.0197(6) Uani 1 1 d . . . . .
C1 C 1.1703(5) 0.4327(4) 0.4102(3) 0.0174(7) Uani 1 1 d . . . . .
H1 H 1.267526 0.423513 0.449739 0.021 Uiso 1 1 calc R U . . .
O2 O 1.3923(4) 0.8381(3) 0.3950(3) 0.0316(7) Uani 1 1 d . . . . .
C2 C 1.1981(4) 0.5665(4) 0.3744(3) 0.0171(7) Uani 1 1 d . . . . .
N3 N 0.7616(8) -0.0169(6) 0.7638(4) 0.0550(13) Uani 1 1 d . . . . .
O3 O 1.0738(4) 0.1846(3) 0.5094(2) 0.0252(6) Uani 1 1 d . . . . .
C3 C 1.0553(5) 0.5771(4) 0.3107(3) 0.0181(7) Uani 1 1 d . . . . .
H3 H 1.074688 0.664376 0.284137 0.022 Uiso 1 1 calc R U . . .
C4 C 0.8841(5) 0.4554(5) 0.2877(3) 0.0184(7) Uani 1 1 d . . . . .
O4 O 0.7978(4) 0.0683(4) 0.4043(3) 0.0320(7) Uani 1 1 d . . . . .
C6 C 0.9960(5) 0.3122(4) 0.3866(3) 0.0172(7) Uani 1 1 d . . . . .
C5 C 0.8515(5) 0.3255(5) 0.3269(3) 0.0205(7) Uani 1 1 d . . . . .
H5 H 0.733934 0.247652 0.313442 0.025 Uiso 1 1 calc R U . . .
O5 O 0.8862(5) 0.0507(5) 0.7221(3) 0.0494(9) Uani 1 1 d . . . . .
O6 O 0.7747(10) -0.0003(7) 0.8642(4) 0.123(3) Uani 1 1 d . . . . .
C9 C 0.7094(5) 0.6120(5) 0.2410(3) 0.0254(8) Uani 1 1 d . . . . .
H9 H 0.799634 0.708335 0.287696 0.030 Uiso 1 1 calc R U . . .
C8 C 1.3778(5) 0.7076(5) 0.4124(3) 0.0216(7) Uani 1 1 d . . . . .
C7 C 0.9549(5) 0.1773(5) 0.4358(3) 0.0201(7) Uani 1 1 d . . . . .
O7 O 0.6118(6) -0.1065(6) 0.7016(4) 0.0760(16) Uani 1 1 d . . . . .
C10 C 0.5562(5) 0.6188(6) 0.1878(4) 0.0275(9) Uani 1 1 d . . . . .
H10 H 0.544668 0.720222 0.196882 0.033 Uiso 1 1 calc R U . . .
C11 C 0.4186(5) 0.4756(6) 0.1208(3) 0.0247(8) Uani 1 1 d . . . . .
C12 C 0.4452(5) 0.3262(6) 0.1028(4) 0.0310(9) Uani 1 1 d . . . . .
H12 H 0.357558 0.228494 0.055506 0.037 Uiso 1 1 calc R U . . .
C13 C 0.6016(5) 0.3248(5) 0.1555(4) 0.0286(9) Uani 1 1 d . . . . .
H13 H 0.620401 0.225368 0.142889 0.034 Uiso 1 1 calc R U . . .
C14 C 0.2478(5) 0.4816(6) 0.0711(3) 0.0262(8) Uani 1 1 d D . . . .
C15 C 0.0531(5) 0.5811(6) 0.0189(4) 0.0286(9) Uani 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
S2 C15 1.529(12) . ?
S2 C14 1.885(14) . ?
N4 C14 1.363(19) 2_565 ?
N4 C15 1.413(19) . ?
S1 C15 1.699(4) . ?
S1 C14 1.752(4) 2_565 ?
N2 C14 1.303(6) . ?
N2 C15 1.374(5) . ?
O1 C8 1.247(5) . ?
O1 Cd1 2.251(3) 1_665 ?
Cd1 O4 2.230(3) . ?
Cd1 O3 2.292(3) 2_756 ?
Cd1 O2 2.321(3) 2_766 ?
Cd1 O7 2.445(5) . ?
Cd1 O5 2.445(4) . ?
N1 C9 1.349(5) . ?
N1 C13 1.350(5) . ?
N1 C4 1.457(4) . ?
C1 C2 1.389(5) . ?
C1 C6 1.395(5) . ?
O2 C8 1.251(5) . ?
C2 C3 1.392(5) . ?
C2 C8 1.501(5) . ?
N3 O5 1.202(6) . ?
N3 O6 1.223(6) . ?
N3 O7 1.251(6) . ?
O3 C7 1.256(4) . ?
C3 C4 1.383(5) . ?
C4 C5 1.380(5) . ?
O4 C7 1.257(4) . ?
C6 C5 1.387(5) . ?
C6 C7 1.500(5) . ?
C9 C10 1.373(5) . ?
C10 C11 1.385(6) . ?
C11 C12 1.394(6) . ?
C11 C14 1.469(5) . ?
C12 C13 1.368(5) . ?
C15 C15 1.360(9) 2_565 ?

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
C15 S2 C14 78.3(6) . . ?
C14 N4 C15 117.3(18) 2_565 . ?
C15 S1 C14 86.8(2) . 2_565 ?
C14 N2 C15 108.4(4) . . ?
C8 O1 Cd1 103.1(3) . 1_665 ?
O4 Cd1 O1 115.10(12) . 1_445 ?
O4 Cd1 O3 91.47(11) . 2_756 ?
O1 Cd1 O3 84.13(11) 1_445 2_756 ?
O4 Cd1 O2 82.28(12) . 2_766 ?
O1 Cd1 O2 117.91(11) 1_445 2_766 ?
O3 Cd1 O2 157.71(10) 2_756 2_766 ?
O4 Cd1 O7 161.97(16) . . ?
O1 Cd1 O7 77.11(14) 1_445 . ?
O3 Cd1 O7 103.38(16) 2_756 . ?
O2 Cd1 O7 80.13(16) 2_766 . ?
O4 Cd1 O5 122.75(12) . . ?
O1 Cd1 O5 120.66(13) 1_445 . ?
O3 Cd1 O5 82.41(12) 2_756 . ?
O2 Cd1 O5 83.08(13) 2_766 . ?
O7 Cd1 O5 51.01(13) . . ?
C9 N1 C13 120.7(3) . . ?
C9 N1 C4 120.4(3) . . ?
C13 N1 C4 118.8(3) . . ?
C2 C1 C6 119.7(3) . . ?
C8 O2 Cd1 135.8(3) . 2_766 ?
C1 C2 C3 120.4(3) . . ?
C1 C2 C8 120.1(3) . . ?
C3 C2 C8 119.3(3) . . ?
O5 N3 O6 122.9(5) . . ?
O5 N3 O7 118.2(5) . . ?
O6 N3 O7 118.9(6) . . ?
C7 O3 Cd1 123.4(3) . 2_756 ?
C4 C3 C2 118.7(3) . . ?
C5 C4 C3 121.8(3) . . ?
C5 C4 N1 117.7(3) . . ?
C3 C4 N1 120.5(3) . . ?
C7 O4 Cd1 111.6(2) . . ?
C5 C6 C1 120.1(3) . . ?
C5 C6 C7 118.4(3) . . ?
C1 C6 C7 121.2(3) . . ?
C4 C5 C6 119.2(3) . . ?
N3 O5 Cd1 96.0(3) . . ?
N1 C9 C10 119.9(4) . . ?
O1 C8 O2 122.6(3) . . ?
O1 C8 C2 117.7(3) . . ?
O2 C8 C2 119.7(3) . . ?
O3 C7 O4 124.4(3) . . ?
O3 C7 C6 118.7(3) . . ?
O4 C7 C6 116.8(3) . . ?
N3 O7 Cd1 94.7(3) . . ?
C9 C10 C11 120.4(4) . . ?
C10 C11 C12 118.5(3) . . ?
C10 C11 C14 120.5(4) . . ?
C12 C11 C14 121.0(4) . . ?
C13 C12 C11 119.3(4) . . ?
N1 C13 C12 121.1(4) . . ?
N2 C14 C11 123.0(4) . . ?
N4 C14 C11 133.6(10) 2_565 . ?
N4 C14 S1 13.8(10) 2_565 2_565 ?
C11 C14 S1 119.9(3) . 2_565 ?
N4 C14 S2 110.0(11) 2_565 . ?
C11 C14 S2 116.4(5) . . ?
C15 C15 N2 115.4(5) 2_565 . ?
C15 C15 N4 95.4(10) 2_565 . ?
C15 C15 S2 138.9(7) 2_565 . ?
N4 C15 S2 125.6(11) . . ?
C15 C15 S1 112.3(4) 2_565 . ?
N2 C15 S1 132.3(4) . . ?

_refine_diff_density_max         1.834
_refine_diff_density_min         -1.363
_refine_diff_density_rms         0.170



