# Electronic Supplementary Material (ESI) for CrystEngComm.
# 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_shelx
_database_code_depnum_ccdc_archive 'CCDC 2020951'
_audit_update_record             
;
2020-08-02 deposited with the CCDC.	2021-04-28 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            'Cadmium-organic Compound'
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C11 H7 Cd N O5 S'
_chemical_formula_weight         377.64

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      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                   3.8289(4)
_cell_length_b                   17.8979(17)
_cell_length_c                   16.8534(16)
_cell_angle_alpha                90
_cell_angle_beta                 92.005(3)
_cell_angle_gamma                90
_cell_volume                     1154.2(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    273(2)
_cell_measurement_reflns_used    2502
_cell_measurement_theta_min      2.276
_cell_measurement_theta_max      27.027

_exptl_crystal_description       'Needle Shaped'
_exptl_crystal_colour            'Light Yellow'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.173
_exptl_crystal_F_000             736
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.080
_exptl_crystal_size_mid          0.070
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    2.088
_shelx_estimated_absorpt_T_min   0.851
_shelx_estimated_absorpt_T_max   0.903
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.851
_exptl_absorpt_correction_T_max  0.903
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      273(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker SMART CCD area detector'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            16025
_diffrn_reflns_av_unetI/netI     0.0331
_diffrn_reflns_av_R_equivalents  0.0607
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.276
_diffrn_reflns_theta_max         27.027
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             2502
_reflns_number_gt                2330
_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       'SMART (Bruker, 2000)'
_computing_cell_refinement       'SAINT (Bruker, 2000)'
_computing_data_reduction        SAINT
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    
'Ortep-3 for Windows (Farrugia, 1999) and CAMERON (Watkin et al., 1993)'
_computing_publication_material  'PLATON (Spek, 2003)'
_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)+(0.0599P)²+0.5657P] 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         2502
_refine_ls_number_parameters     172
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0378
_refine_ls_R_factor_gt           0.0331
_refine_ls_wR_factor_ref         0.1171
_refine_ls_wR_factor_gt          0.1063
_refine_ls_goodness_of_fit_ref   1.361
_refine_ls_restrained_S_all      1.361
_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_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 0.34339(8) 0.36677(2) 0.33709(2) 0.02663(15) Uani 1 1 d . . . . .
S1 S -0.1147(2) 0.44653(5) 0.40238(5) 0.0229(2) Uani 1 1 d . . . . .
O5 O 0.7672(7) 0.20227(14) 0.55330(15) 0.0236(6) Uani 1 1 d . . . . .
O1 O 0.4823(8) 0.29892(16) 0.44994(18) 0.0339(7) Uani 1 1 d . . . . .
O3 O 0.7346(9) 0.18977(17) 0.71383(17) 0.0342(7) Uani 1 1 d . . . . .
O4 O 0.9864(9) 0.07858(18) 0.71156(18) 0.0374(7) Uani 1 1 d . . . . .
O2 O 0.7965(10) 0.25741(19) 0.35276(17) 0.0421(8) Uani 1 1 d . . . . .
H2 H 0.955379 0.232662 0.321576 0.051 Uiso 1 1 calc R U . . .
N1 N -0.2567(10) 0.67318(19) 0.2921(2) 0.0351(8) Uani 1 1 d . . . . .
C10 C -0.1046(13) 0.6198(2) 0.2493(3) 0.0332(9) Uani 1 1 d . . . . .
H10 H -0.033963 0.630545 0.198264 0.040 Uiso 1 1 calc R U . . .
C8 C -0.3038(11) 0.5914(2) 0.4005(3) 0.0287(8) Uani 1 1 d . . . . .
H8 H -0.369982 0.583157 0.452324 0.034 Uiso 1 1 calc R U . . .
C5 C 0.9019(10) 0.14053(19) 0.5909(2) 0.0220(8) Uani 1 1 d . . . . .
C6 C 0.8699(11) 0.1360(2) 0.6781(2) 0.0244(8) Uani 1 1 d . . . . .
C11 C -0.0522(10) 0.5492(2) 0.2802(2) 0.0269(8) Uani 1 1 d . . . . .
H11 H 0.050641 0.512228 0.250127 0.032 Uiso 1 1 calc R U . . .
C9 C -0.3521(12) 0.6607(2) 0.3659(3) 0.0352(10) Uani 1 1 d . . . . .
H9 H -0.452373 0.699065 0.394534 0.042 Uiso 1 1 calc R U . . .
C2 C 0.8336(10) 0.1942(2) 0.4749(2) 0.0240(8) Uani 1 1 d . . . . .
C1 C 0.6960(11) 0.2547(2) 0.4220(2) 0.0265(8) Uani 1 1 d . . . . .
C7 C -0.1549(9) 0.5338(2) 0.3571(2) 0.0204(7) Uani 1 1 d . . . . .
C3 C 1.0054(12) 0.1296(2) 0.4625(3) 0.0293(9) Uani 1 1 d . . . . .
H3 H 1.079201 0.111556 0.414112 0.035 Uiso 1 1 calc R U . . .
C4 C 1.0511(11) 0.0948(2) 0.5376(2) 0.0276(8) Uani 1 1 d . . . . .
H4 H 1.161629 0.049444 0.548280 0.033 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 O1 2.303(3) . ?
Cd1 O3 2.335(3) 4_565 ?
Cd1 O4 2.411(3) 4_565 ?
Cd1 S1 2.5417(10) . ?
Cd1 O2 2.623(4) . ?
Cd1 C6 2.686(4) 4_565 ?
Cd1 S1 2.7194(10) 1_655 ?
S1 C7 1.742(4) . ?
O5 C2 1.361(4) . ?
O5 C5 1.366(4) . ?
O1 C1 1.243(5) . ?
O3 C6 1.256(5) . ?
O4 C6 1.248(5) . ?
O2 C1 1.243(5) . ?
O2 H2 0.9300 . ?
N1 C9 1.327(6) . ?
N1 C10 1.342(6) . ?
C10 C11 1.379(5) . ?
C10 H10 0.9300 . ?
C8 C9 1.380(6) . ?
C8 C7 1.398(5) . ?
C8 H8 0.9300 . ?
C5 C4 1.356(6) . ?
C5 C6 1.481(5) . ?
C11 C7 1.394(5) . ?
C11 H11 0.9300 . ?
C9 H9 0.9300 . ?
C2 C3 1.351(5) . ?
C2 C1 1.486(5) . ?
C3 C4 1.417(6) . ?
C3 H3 0.9300 . ?
C4 H4 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
O1 Cd1 O3 122.35(11) . 4_565 ?
O1 Cd1 O4 152.32(12) . 4_565 ?
O3 Cd1 O4 55.54(10) 4_565 4_565 ?
O1 Cd1 S1 94.68(8) . . ?
O3 Cd1 S1 121.62(9) 4_565 . ?
O4 Cd1 S1 109.47(8) 4_565 . ?
O1 Cd1 O2 52.45(10) . . ?
O3 Cd1 O2 82.12(10) 4_565 . ?
O4 Cd1 O2 102.79(11) 4_565 . ?
S1 Cd1 O2 147.10(7) . . ?
O1 Cd1 C6 142.99(11) . 4_565 ?
O3 Cd1 C6 27.87(11) 4_565 4_565 ?
O4 Cd1 C6 27.67(11) 4_565 4_565 ?
S1 Cd1 C6 119.55(9) . 4_565 ?
O2 Cd1 C6 92.22(10) . 4_565 ?
O1 Cd1 S1 77.98(8) . 1_655 ?
O3 Cd1 S1 134.21(8) 4_565 1_655 ?
O4 Cd1 S1 87.05(8) 4_565 1_655 ?
S1 Cd1 S1 93.34(3) . 1_655 ?
O2 Cd1 S1 81.86(8) . 1_655 ?
C6 Cd1 S1 111.02(9) 4_565 1_655 ?
C7 S1 Cd1 111.43(13) . . ?
C7 S1 Cd1 103.81(12) . 1_455 ?
Cd1 S1 Cd1 93.34(3) . 1_455 ?
C2 O5 C5 106.5(3) . . ?
C1 O1 Cd1 99.2(2) . . ?
C6 O3 Cd1 91.8(2) . 4_666 ?
C6 O4 Cd1 88.5(3) . 4_666 ?
C1 O2 Cd1 84.2(3) . . ?
C1 O2 H2 137.9 . . ?
Cd1 O2 H2 137.9 . . ?
C9 N1 C10 121.5(4) . . ?
N1 C10 C11 120.6(4) . . ?
N1 C10 H10 119.7 . . ?
C11 C10 H10 119.7 . . ?
C9 C8 C7 119.5(4) . . ?
C9 C8 H8 120.2 . . ?
C7 C8 H8 120.2 . . ?
C4 C5 O5 110.0(3) . . ?
C4 C5 C6 132.5(3) . . ?
O5 C5 C6 117.5(3) . . ?
O4 C6 O3 124.1(4) . . ?
O4 C6 C5 116.9(3) . . ?
O3 C6 C5 119.0(3) . . ?
O4 C6 Cd1 63.8(2) . 4_666 ?
O3 C6 Cd1 60.3(2) . 4_666 ?
C5 C6 Cd1 176.7(3) . 4_666 ?
C10 C11 C7 119.4(4) . . ?
C10 C11 H11 120.3 . . ?
C7 C11 H11 120.3 . . ?
N1 C9 C8 120.7(4) . . ?
N1 C9 H9 119.7 . . ?
C8 C9 H9 119.7 . . ?
C3 C2 O5 110.5(3) . . ?
C3 C2 C1 134.0(4) . . ?
O5 C2 C1 115.5(3) . . ?
O1 C1 O2 124.0(4) . . ?
O1 C1 C2 117.5(4) . . ?
O2 C1 C2 118.5(4) . . ?
C11 C7 C8 118.2(3) . . ?
C11 C7 S1 124.1(3) . . ?
C8 C7 S1 117.6(3) . . ?
C2 C3 C4 106.5(4) . . ?
C2 C3 H3 126.8 . . ?
C4 C3 H3 126.8 . . ?
C5 C4 C3 106.5(3) . . ?
C5 C4 H4 126.7 . . ?
C3 C4 H4 126.7 . . ?

_refine_diff_density_max         1.091
_refine_diff_density_min         -1.442
_refine_diff_density_rms         0.430



