# Electronic Supplementary Material (ESI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 2023

####################################################################### 
# 
# 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_hydrate
_database_code_depnum_ccdc_archive 'CCDC 2221361'
loop_
_audit_author_name
_audit_author_address
'Kang Min Ok'
;Sogang University
South Korea
;
_audit_update_record             
;
2022-11-22 deposited with the CCDC.	2022-12-12 downloaded from the CCDC.
;
_audit_creation_date             2022-09-21
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6403)
;
_shelxl_version_number           2013-2
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'Cd H8 N2 O8 S2'
_chemical_formula_sum            'Cd H8 N2 O8 S2'
_chemical_formula_weight         340.60
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Cd Cd -0.8075 1.2024 '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'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   5.4674(5)
_cell_length_b                   5.4729(5)
_cell_length_c                   7.1520(6)
_cell_angle_alpha                102.547(3)
_cell_angle_beta                 103.452(3)
_cell_angle_gamma                94.970(4)
_cell_volume                     201.03(3)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    3084
_cell_measurement_temperature    298.0
_cell_measurement_theta_max      28.31
_cell_measurement_theta_min      3.02
_shelx_estimated_absorpt_T_max   0.865
_shelx_estimated_absorpt_T_min   0.712
_exptl_absorpt_coefficient_mu    3.257
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6370
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0969 before and 0.0625 after correction.
The Ratio of minimum to maximum transmission is 0.8542.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.813
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             166
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0.00 1.00 1.00 0.0360
0.00 -1.00 -1.00 0.0260
-1.00 -1.00 1.00 0.0330
1.00 1.00 0.00 0.0390
-1.00 -1.00 0.00 0.0330
0.00 0.00 1.00 0.0120
0.00 0.00 -1.00 0.0230
-1.00 1.00 -1.00 0.0430
0.00 -1.00 1.00 0.0470
0.00 1.00 -1.00 0.0540
-1.00 0.00 1.00 0.0340
1.00 0.00 -1.00 0.0610
1.00 -1.00 0.00 0.0490

_exptl_crystal_size_max          0.112
_exptl_crystal_size_mid          0.101
_exptl_crystal_size_min          0.046
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0730
_diffrn_reflns_av_unetI/netI     0.0448
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            9157
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.344
_diffrn_reflns_theta_min         3.021
_diffrn_ambient_temperature      298.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                915
_reflns_number_total             1013
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2013/2 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.792
_refine_diff_density_min         -0.682
_refine_diff_density_rms         0.178
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.134
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     72
_refine_ls_number_reflns         1013
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0439
_refine_ls_R_factor_gt           0.0349
_refine_ls_restrained_S_all      1.133
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
;
 w=1/[σ²(Fo²)+(0.0186P)²+0.2351P]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0536
_refine_ls_wR_factor_ref         0.0558
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Restrained distances
 Cd1-H1 \\sim Cd1-H2
 with sigma of 0.02
2.a Free rotating group:
 O4(H1,H2)
;
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 1.0000 1.0000 0.5000 0.01366(13) Uani 1 2 d DS . P . .
S1 S 0.39185(17) 0.68705(17) 0.23962(13) 0.0139(2) Uani 1 1 d . . . . .
O1 O 0.4046(5) 0.9022(5) 0.1561(4) 0.0231(6) Uani 1 1 d . . . . .
O2 O 0.2980(5) 0.7302(5) 0.4183(4) 0.0196(6) Uani 1 1 d . . . . .
O3 O 0.2658(5) 0.4529(5) 0.0988(4) 0.0229(6) Uani 1 1 d . . . . .
O4 O 1.0695(5) 0.8523(6) 0.7752(4) 0.0252(7) Uani 1 1 d G . . . .
H1 H 0.9555 0.7961 0.8244 0.038 Uiso 1 1 d DG U . . .
H2 H 1.2013 0.8977 0.8720 0.038 Uiso 1 1 d DG U . . .
N1 N 0.6980(6) 0.6499(7) 0.3237(5) 0.0162(7) Uani 1 1 d . . . . .
H3 H 0.750(9) 0.606(8) 0.221(7) 0.028(13) Uiso 1 1 d . . . . .
H4 H 0.694(10) 0.540(10) 0.385(8) 0.045(16) Uiso 1 1 d . . . . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Cd1 0.0126(2) 0.0141(2) 0.0139(2) 0.00306(15) 0.00279(16) 0.00287(16)
S1 0.0122(5) 0.0172(5) 0.0130(5) 0.0040(4) 0.0042(4) 0.0024(4)
O1 0.0230(16) 0.0252(16) 0.0253(15) 0.0149(13) 0.0054(13) 0.0057(13)
O2 0.0198(15) 0.0251(16) 0.0189(14) 0.0072(12) 0.0113(12) 0.0085(12)
O3 0.0192(15) 0.0257(17) 0.0190(14) -0.0012(12) 0.0047(12) -0.0052(12)
O4 0.0187(15) 0.0370(18) 0.0186(14) 0.0120(13) 0.0002(12) -0.0029(14)
N1 0.0134(17) 0.0194(18) 0.0172(17) 0.0051(15) 0.0055(14) 0.0041(14)

_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 O2 2.380(3) 2_676 ?
Cd1 O2 2.380(3) 1_655 ?
Cd1 O4 2.252(3) . ?
Cd1 O4 2.252(3) 2_776 ?
Cd1 N1 2.329(3) 2_776 ?
Cd1 N1 2.329(3) . ?
S1 O1 1.435(3) . ?
S1 O2 1.465(3) . ?
S1 O3 1.447(3) . ?
S1 N1 1.688(3) . ?
O2 Cd1 2.380(3) 1_455 ?
O4 H1 0.8500 . ?
O4 H2 0.8500 . ?
N1 H3 0.85(5) . ?
N1 H4 0.82(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
O2 Cd1 O2 180.00(12) 1_655 2_676 ?
O4 Cd1 O2 82.92(10) . 1_655 ?
O4 Cd1 O2 97.08(10) . 2_676 ?
O4 Cd1 O2 82.92(10) 2_776 2_676 ?
O4 Cd1 O2 97.08(10) 2_776 1_655 ?
O4 Cd1 O4 180.0 . 2_776 ?
O4 Cd1 N1 88.40(12) 2_776 . ?
O4 Cd1 N1 88.40(12) . 2_776 ?
O4 Cd1 N1 91.60(12) 2_776 2_776 ?
O4 Cd1 N1 91.60(12) . . ?
N1 Cd1 O2 84.40(10) . 1_655 ?
N1 Cd1 O2 84.40(10) 2_776 2_676 ?
N1 Cd1 O2 95.60(10) 2_776 1_655 ?
N1 Cd1 O2 95.60(10) . 2_676 ?
N1 Cd1 N1 180.0 2_776 . ?
O1 S1 O2 114.10(17) . . ?
O1 S1 O3 114.61(17) . . ?
O1 S1 N1 104.58(18) . . ?
O2 S1 N1 103.60(17) . . ?
O3 S1 O2 111.78(16) . . ?
O3 S1 N1 106.99(17) . . ?
S1 O2 Cd1 127.96(16) . 1_455 ?
Cd1 O4 H1 125.7 . . ?
Cd1 O4 H2 125.2 . . ?
H1 O4 H2 104.5 . . ?
Cd1 N1 H3 100(3) . . ?
Cd1 N1 H4 112(4) . . ?
S1 N1 Cd1 120.03(18) . . ?
S1 N1 H3 105(3) . . ?
S1 N1 H4 105(4) . . ?
H3 N1 H4 114(5) . . ?

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
O4 H1 O3 0.85 1.99 2.803(4) 158.8 2_666
O4 H2 O1 0.85 2.07 2.849(4) 152.1 1_656
O4 H2 O1 0.85 2.40 2.950(4) 122.7 2_776
N1 H3 O3 0.85(5) 2.22(5) 3.008(4) 156(4) 2_665
N1 H4 O2 0.82(6) 2.25(6) 3.064(5) 174(5) 2_666

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
O1 S1 O2 Cd1 31.4(3) . . . 1_455 ?
O1 S1 N1 Cd1 44.6(2) . . . . ?
O2 S1 N1 Cd1 -75.2(2) . . . . ?
O3 S1 O2 Cd1 -100.7(2) . . . 1_455 ?
O3 S1 N1 Cd1 166.53(18) . . . . ?
N1 S1 O2 Cd1 144.48(19) . . . 1_455 ?

_shelx_res_file                  
;
TITL 1_a.res in P-1
REM Old TITL 1_a.res in P-1
REM SHELXT solution in P-1
REM R1 0.042, Rweak 0.030, Alpha 0.215, Orientation as input
REM Formula found by SHELXT: Cd O10 S2
CELL 0.71073 5.4674 5.4729 7.152 102.547 103.452 94.97
ZERR 1 0.0005 0.0005 0.0006 0.003 0.003 0.004
LATT 1
SFAC Cd H N O S
UNIT 1 8 2 8 2
EQIV $1 1-X,1-Y,1-Z
EQIV $2 1+X,+Y,1+Z
EQIV $3 2-X,2-Y,1-Z
EQIV $4 1-X,1-Y,-Z
SADI Cd1 H1 Cd1 H2

L.S. 10
PLAN  1
SIZE 0.046 0.101 0.112
TEMP 20.85
CONF
HTAB O4 O3_$1
HTAB O4 O1_$2
HTAB O4 O1_$3
HTAB N1 O3_$4
HTAB N1 O2_$1
list 4
MORE -1
BOND $H
fmap 2
acta
REM <olex2.extras>
REM <HklSrc "%.\\1.hkl">
REM </olex2.extras>

WGHT    0.018600    0.235100
FVAR       1.23617
Cd1  1    1.000000    1.000000    0.500000    10.50000    0.01260    0.01410 =
         0.01394    0.00306    0.00279    0.00287
S1  5    0.391847    0.687047    0.239623    11.00000    0.01215    0.01715 =
         0.01303    0.00402    0.00419    0.00239
O1  4    0.404552    0.902201    0.156100    11.00000    0.02296    0.02523 =
         0.02530    0.01494    0.00537    0.00566
O2  4    0.298021    0.730167    0.418264    11.00000    0.01978    0.02513 =
         0.01891    0.00719    0.01128    0.00853
O3  4    0.265755    0.452919    0.098768    11.00000    0.01924    0.02568 =
         0.01903   -0.00117    0.00472   -0.00518
AFIX   6
O4  4    1.069526    0.852252    0.775216    11.00000    0.01871    0.03700 =
         0.01864    0.01196    0.00025   -0.00286
H1  2    0.955477    0.796109    0.824356    11.00000   -1.50000
H2  2    1.201316    0.897702    0.872036    11.00000   -1.50000
AFIX   0
N1  3    0.697954    0.649850    0.323739    11.00000    0.01342    0.01937 =
         0.01721    0.00508    0.00545    0.00405
H3  2    0.750259    0.605889    0.220757    11.00000    0.02793
H4  2    0.694046    0.540238    0.385289    11.00000    0.04475
HKLF 4

REM  1_a.res in P-1
REM R1 =  0.0349 for     915 Fo > 4sig(Fo)  and  0.0439 for all    1013 data
REM     72 parameters refined using      1 restraints

END

WGHT      0.0186      0.2351

REM Highest difference peak  0.792,  deepest hole -0.682,  1-sigma level  0.178
Q1    1   0.4250  0.7584  0.4273  11.00000  0.05    0.79
;
_shelx_res_checksum              14894
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_anhydrate
_database_code_depnum_ccdc_archive 'CCDC 2221362'
loop_
_audit_author_name
_audit_author_address
'Kang Min Ok'
;Sogang University
South Korea
;
_audit_update_record             
;
2022-11-22 deposited with the CCDC.	2022-12-12 downloaded from the CCDC.
;
_audit_creation_date             2022-09-21
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6403)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'Cd H4 N2 O6 S2'
_chemical_formula_sum            'Cd H4 N2 O6 S2'
_chemical_formula_weight         304.57
_chemical_absolute_configuration ?
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Cd Cd -0.8075 1.2024 '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'

_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.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   6.9140(4)
_cell_length_b                   6.9380(4)
_cell_length_c                   13.5784(7)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     651.35(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3084
_cell_measurement_temperature    298.0
_cell_measurement_theta_max      28.31
_cell_measurement_theta_min      3.02
_shelx_estimated_absorpt_T_max   0.863
_shelx_estimated_absorpt_T_min   0.660
_exptl_absorpt_coefficient_mu    3.980
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6370
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0969 before and 0.0625 after correction.
The Ratio of minimum to maximum transmission is 0.8542.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    3.106
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             584
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0.00 1.00 1.00 0.0360
0.00 -1.00 -1.00 0.0260
-1.00 -1.00 1.00 0.0330
1.00 1.00 0.00 0.0390
-1.00 -1.00 0.00 0.0330
0.00 0.00 1.00 0.0120
0.00 0.00 -1.00 0.0230
-1.00 1.00 -1.00 0.0430
0.00 -1.00 1.00 0.0470
0.00 1.00 -1.00 0.0540
-1.00 0.00 1.00 0.0340
1.00 0.00 -1.00 0.0610
1.00 -1.00 0.00 0.0490

_exptl_crystal_size_max          0.114
_exptl_crystal_size_mid          0.078
_exptl_crystal_size_min          0.038
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1146
_diffrn_reflns_av_unetI/netI     0.0482
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            23643
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.586
_diffrn_reflns_theta_min         3.000
_diffrn_ambient_temperature      298.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.689
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.996
_reflns_number_gt                1699
_reflns_number_total             1838
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2013/2 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         1.000
_refine_diff_density_min         -1.072
_refine_diff_density_rms         0.208
_refine_ls_abs_structure_details 
;
 Flack x determined using 620 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.08(4)
_refine_ls_extinction_coef       0.0055(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2016/6 (Sheldrick 2016)'
_refine_ls_goodness_of_fit_ref   1.110
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     117
_refine_ls_number_reflns         1838
_refine_ls_number_restraints     4
_refine_ls_R_factor_all          0.0462
_refine_ls_R_factor_gt           0.0399
_refine_ls_restrained_S_all      1.109
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0269P)²+1.7339P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0757
_refine_ls_wR_factor_ref         0.0778
_refine_special_details          ?
_olex2_refinement_description    
;
1. Restrained distances
 H1B-N1
 0.85 with sigma of 0.02
 H2A-N2
 0.85 with sigma of 0.02
 H1A-N1
 0.85 with sigma of 0.02
 H2B-N2
 0.85 with sigma of 0.02
;
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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 0.76174(7) -0.02088(7) 0.19465(4) 0.01150(16) Uani 1 1 d . . . . .
S2 S 0.7528(2) 0.4979(2) 0.23166(12) 0.0117(3) Uani 1 1 d . . . . .
S1 S 0.7039(2) 0.0079(3) 0.44554(12) 0.0113(4) Uani 1 1 d . . . . .
O6 O 0.8176(9) 0.6556(9) 0.1694(4) 0.0172(14) Uani 1 1 d . . . . .
O4 O 0.5590(8) 0.5271(11) 0.2691(4) 0.0234(13) Uani 1 1 d . . . . .
O2 O 0.7947(8) -0.0799(8) 0.3583(4) 0.0182(12) Uani 1 1 d . . . . .
O3 O 0.6719(10) 0.2123(9) 0.4346(5) 0.0221(14) Uani 1 1 d . . . . .
O5 O 0.7845(9) 0.3118(8) 0.1882(4) 0.0190(13) Uani 1 1 d . . . . .
O1 O 0.5400(9) -0.1012(10) 0.4795(4) 0.0223(14) Uani 1 1 d . . . . .
N2 N 0.9009(9) 0.5056(11) 0.3289(4) 0.0131(13) Uani 1 1 d D . . . .
N1 N 0.8664(9) -0.0094(10) 0.5366(5) 0.0138(13) Uani 1 1 d D . . . .
H1A H 0.962(11) 0.065(14) 0.526(8) 0.04(4) Uiso 1 1 d D . . . .
H2A H 0.866(16) 0.422(13) 0.370(7) 0.05(4) Uiso 1 1 d D . . . .
H1B H 0.903(11) -0.126(5) 0.538(6) 0.00(2) Uiso 1 1 d D . . . .
H2B H 1.020(8) 0.53(3) 0.320(12) 0.12(8) Uiso 1 1 d D . . . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Cd1 0.0131(2) 0.0097(2) 0.0117(2) 0.0008(2) 0.0003(2) 0.0005(2)
S2 0.0128(7) 0.0077(7) 0.0147(7) 0.0004(6) -0.0001(6) -0.0002(11)
S1 0.0131(7) 0.0110(8) 0.0098(7) -0.0017(6) 0.0017(6) 0.0020(8)
O6 0.022(3) 0.016(3) 0.014(3) 0.000(2) 0.006(2) 0.000(2)
O4 0.013(2) 0.033(4) 0.024(3) -0.002(3) 0.000(2) 0.002(3)
O2 0.024(3) 0.022(3) 0.009(3) 0.001(2) 0.002(2) 0.007(2)
O3 0.028(3) 0.017(3) 0.022(3) -0.002(2) -0.001(3) 0.006(2)
O5 0.022(3) 0.013(2) 0.022(3) -0.003(2) 0.000(3) 0.000(2)
O1 0.021(3) 0.029(4) 0.016(3) 0.001(3) 0.003(2) -0.011(3)
N2 0.015(3) 0.013(4) 0.011(3) 0.003(3) 0.000(2) 0.001(3)
N1 0.015(3) 0.013(4) 0.014(3) 0.002(3) -0.004(2) 0.000(3)

_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 O6 2.303(6) 1_545 ?
Cd1 O4 2.296(5) 3_645 ?
Cd1 O2 2.271(5) . ?
Cd1 O5 2.315(6) . ?
Cd1 N2 2.362(6) 3_745 ?
Cd1 N1 2.330(6) 2_654 ?
Cd1 H2B 1.57(9) 3_745 ?
S2 O6 1.453(6) . ?
S2 O4 1.447(6) . ?
S2 O5 1.437(6) . ?
S2 N2 1.672(6) . ?
S1 O2 1.472(5) . ?
S1 O3 1.443(6) . ?
S1 O1 1.439(6) . ?
S1 N1 1.675(6) . ?
N2 H2A 0.85(3) . ?
N2 H2B 0.85(3) . ?
N1 H1A 0.85(3) . ?
N1 H1B 0.85(3) . ?

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
O6 Cd1 O5 162.7(2) 1_545 . ?
O6 Cd1 N2 83.7(3) 1_545 3_745 ?
O6 Cd1 N1 90.8(2) 1_545 2_654 ?
O6 Cd1 H2B 93(6) 1_545 3_745 ?
O4 Cd1 O6 109.6(2) 3_645 1_545 ?
O4 Cd1 O5 85.9(2) 3_645 . ?
O4 Cd1 N2 166.4(2) 3_645 3_745 ?
O4 Cd1 N1 79.5(2) 3_645 2_654 ?
O4 Cd1 H2B 157(6) 3_645 3_745 ?
O2 Cd1 O6 87.3(2) . 1_545 ?
O2 Cd1 O4 85.0(2) . 3_645 ?
O2 Cd1 O5 102.1(2) . . ?
O2 Cd1 N2 92.7(2) . 3_745 ?
O2 Cd1 N1 162.8(2) . 2_654 ?
O2 Cd1 H2B 94(6) . 3_745 ?
O5 Cd1 N2 81.4(2) . 3_745 ?
O5 Cd1 N1 84.3(2) . 2_654 ?
O5 Cd1 H2B 72(6) . 3_745 ?
N2 Cd1 H2B 9(6) 3_745 3_745 ?
N1 Cd1 N2 104.1(2) 2_654 3_745 ?
N1 Cd1 H2B 103(6) 2_654 3_745 ?
O6 S2 N2 104.3(4) . . ?
O4 S2 O6 112.6(4) . . ?
O4 S2 N2 106.6(3) . . ?
O5 S2 O6 113.0(4) . . ?
O5 S2 O4 114.3(4) . . ?
O5 S2 N2 105.0(4) . . ?
O2 S1 N1 106.2(3) . . ?
O3 S1 O2 112.9(3) . . ?
O3 S1 N1 104.4(4) . . ?
O1 S1 O2 112.1(4) . . ?
O1 S1 O3 115.4(4) . . ?
O1 S1 N1 104.7(4) . . ?
S2 O6 Cd1 126.6(3) . 1_565 ?
S2 O4 Cd1 161.7(5) . 3_655 ?
S1 O2 Cd1 132.0(3) . . ?
S2 O5 Cd1 150.5(4) . . ?
Cd1 N2 H2A 109(8) 3_755 . ?
Cd1 N2 H2B 17(10) 3_755 . ?
S2 N2 Cd1 119.7(3) . 3_755 ?
S2 N2 H2A 109(8) . . ?
S2 N2 H2B 119(10) . . ?
H2A N2 H2B 121(10) . . ?
Cd1 N1 H1A 114(8) 2_655 . ?
Cd1 N1 H1B 100(6) 2_655 . ?
S1 N1 Cd1 114.8(3) . 2_655 ?
S1 N1 H1A 110(8) . . ?
S1 N1 H1B 107(6) . . ?
H1A N1 H1B 111(10) . . ?

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
N1 H1A O3 0.85(3) 2.19(5) 2.977(9) 154(10) 4_556
N2 H2A O3 0.85(3) 2.16(5) 2.951(9) 156(11) .
N1 H1B O1 0.85(3) 2.13(3) 2.965(9) 168(8) 4_546
N2 H2B O5 0.85(3) 2.37(13) 3.049(9) 138(17) 3_755

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
O6 S2 O4 Cd1 125.1(12) . . . 3_655 ?
O6 S2 O5 Cd1 -179.5(7) . . . . ?
O6 S2 N2 Cd1 -57.9(5) . . . 3_755 ?
O4 S2 O6 Cd1 39.5(6) . . . 1_565 ?
O4 S2 O5 Cd1 -49.0(9) . . . . ?
O4 S2 N2 Cd1 -177.3(4) . . . 3_755 ?
O2 S1 N1 Cd1 -160.7(3) . . . 2_655 ?
O3 S1 O2 Cd1 -35.9(6) . . . . ?
O3 S1 N1 Cd1 79.8(4) . . . 2_655 ?
O5 S2 O6 Cd1 170.8(4) . . . 1_565 ?
O5 S2 O4 Cd1 -5.6(14) . . . 3_655 ?
O5 S2 N2 Cd1 61.1(5) . . . 3_755 ?
O1 S1 O2 Cd1 96.5(5) . . . . ?
O1 S1 N1 Cd1 -41.9(5) . . . 2_655 ?
N2 S2 O6 Cd1 -75.7(5) . . . 1_565 ?
N2 S2 O4 Cd1 -121.2(12) . . . 3_655 ?
N2 S2 O5 Cd1 67.5(8) . . . . ?
N1 S1 O2 Cd1 -149.8(4) . . . . ?

_shelx_res_file                  
;
TITL 1_a.res in P2(1)2(1)2(1)
    1.res
    created by SHELXL-2016/6 at 17:48:06 on 21-Sep-2022
REM Old TITL 1 in P2(1)2(1)2(1)
REM SHELXT solution in P2(1)2(1)2(1): R1 0.047, Rweak 0.021, Alpha 0.017
REM <I/s> 0.848 for 15 systematic absences, Orientation as input
REM Flack x = 0.086 ( 0.035 ) from 481 Parsons' quotients
REM Formula found by SHELXT: N2 O6 S2 Cd
CELL 0.71073 6.914 6.938 13.5784 90 90 90
ZERR 4 0.0004 0.0004 0.0007 0 0 0
LATT -1
SYMM 0.5-X,-Y,0.5+Z
SYMM -X,0.5+Y,0.5-Z
SYMM 0.5+X,0.5-Y,-Z
SFAC Cd H N O S
UNIT 4 16 8 24 8
EQIV $1 0.5+X,-0.5-Y,1-Z
EQIV $2 2-X,0.5+Y,0.5-Z
EQIV $3 0.5+X,0.5-Y,1-Z
DFIX 0.85 H1b N1
DFIX 0.85 H2a N2
DFIX 0.85 H1a N1
DFIX 0.85 H2b N2

L.S. 20
PLAN  4
SIZE 0.038 0.078 0.114
TEMP 23.85
CONF
HTAB N1 O3_$3
HTAB N2 O3
HTAB N1 O1_$1
HTAB N2 O5_$2
BOND
list 4
MORE -1
BOND $H
fmap 2 53
acta
REM <olex2.extras>
REM <HklSrc "%.\\1.hkl">
REM </olex2.extras>

WGHT    0.026900    1.733900
EXTI    0.005493
FVAR       0.36161
CD1   1    0.761740   -0.020881    0.194650    11.00000    0.01314    0.00971 =
         0.01165    0.00077    0.00029    0.00049
S2    5    0.752768    0.497925    0.231662    11.00000    0.01278    0.00765 =
         0.01465    0.00039   -0.00015   -0.00018
S1    5    0.703933    0.007878    0.445539    11.00000    0.01315    0.01095 =
         0.00982   -0.00165    0.00166    0.00202
O6    4    0.817575    0.655615    0.169425    11.00000    0.02209    0.01582 =
         0.01376    0.00045    0.00559    0.00048
O4    4    0.558956    0.527059    0.269067    11.00000    0.01292    0.03319 =
         0.02416   -0.00206   -0.00008    0.00168
O2    4    0.794711   -0.079926    0.358322    11.00000    0.02429    0.02159 =
         0.00860    0.00054    0.00241    0.00669
O3    4    0.671895    0.212275    0.434583    11.00000    0.02813    0.01664 =
         0.02152   -0.00156   -0.00124    0.00626
O5    4    0.784497    0.311783    0.188211    11.00000    0.02191    0.01300 =
         0.02207   -0.00277    0.00015   -0.00005
O1    4    0.540029   -0.101153    0.479549    11.00000    0.02126    0.02943 =
         0.01625    0.00142    0.00262   -0.01052
N2    3    0.900851    0.505624    0.328904    11.00000    0.01546    0.01320 =
         0.01054    0.00278   -0.00033    0.00095
N1    3    0.866357   -0.009355    0.536650    11.00000    0.01526    0.01266 =
         0.01354    0.00165   -0.00385   -0.00029
H1A   2    0.961592    0.064732    0.525653    11.00000    0.04030
H2A   2    0.865509    0.421976    0.370441    11.00000    0.05065
H1B   2    0.902557   -0.126431    0.538272    11.00000    0.00246
H2B   2    1.019670    0.532597    0.320410    11.00000    0.12404
HKLF 4




REM  1_a.res in P2(1)2(1)2(1)
REM R1 =  0.0399 for    1699 Fo > 4sig(Fo)  and  0.0462 for all    1838 data
REM    117 parameters refined using      4 restraints

END

WGHT      0.0269      1.7340

REM Highest difference peak  1.000,  deepest hole -1.072,  1-sigma level  0.208
Q1    1   0.7584  0.0711  0.1391  11.00000  0.05    1.00
Q2    1   0.7635 -0.1324  0.1969  11.00000  0.05    0.95
Q3    1   0.7667 -0.0663  0.2821  11.00000  0.05    0.87
Q4    1   0.6283  0.5170  0.2392  11.00000  0.05    0.87
;
_shelx_res_checksum              58812
_olex2_submission_special_instructions 'No special instructions were received'

