# 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_sys-148
_database_code_depnum_ccdc_archive 'CCDC 2103299'
loop_
_audit_author_name
_audit_author_address
'suyuqiao tssyqiao'
;North China University of Science and Technology
China
;
_audit_update_record             
;
2021-08-15 deposited with the CCDC.	2021-10-12 downloaded from the CCDC.
;
_audit_creation_date             2020-12-22
_audit_creation_method           
;
Olex2 1.2-beta
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C43 H36 Cd2 N6 O10 S2'
_chemical_formula_sum            'C43 H36 Cd2 N6 O10 S2'
_chemical_formula_weight         1085.70
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C1 H1 O1 N1 Cd1 S1'
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'

_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      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'I 1 2/a 1'
_space_group_name_Hall           '-I 2ya'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z'
'-x+1/2, -y+1/2, -z+1/2'
'x, -y+1/2, z+1/2'

_cell_length_a                   23.9212(9)
_cell_length_b                   10.3352(3)
_cell_length_c                   34.8506(15)
_cell_angle_alpha                90
_cell_angle_beta                 90.661(4)
_cell_angle_gamma                90
_cell_volume                     8615.6(6)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    25933
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.9640
_cell_measurement_theta_min      2.2700
_shelx_estimated_absorpt_T_max   0.770
_shelx_estimated_absorpt_T_min   0.754
_exptl_absorpt_coefficient_mu    1.150
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.39092
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46e (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.674
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             4352
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.24
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0633
_diffrn_reflns_av_unetI/netI     0.0314
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.977
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       49
_diffrn_reflns_limit_l_min       -49
_diffrn_reflns_number            116794
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.977
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.480
_diffrn_reflns_theta_min         2.054
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -74.00 110.00   0.50    0.60    --   20.00  54.00 -20.94  368
  2  ω    -74.00 110.00   0.50    0.60    --   20.00  54.00  90.00  368
  3  ω    -74.00 110.00   0.50    0.60    --   20.00  54.00  90.00  368
  4  ω    -74.00  91.00   0.50    0.60    --   20.00  54.00 -95.10  330
  5  ω    -74.00 -49.00   0.50    0.60    --   20.00  54.00  27.83   50
  6  ω    -17.00  48.00   0.50    0.60    --   20.00  54.00  27.83  130
  7  ω     62.00 106.00   0.50    0.60    --   20.00  54.00  27.83   88
  8  ω    -74.00 -23.00   0.50    0.60    --   20.00  54.00 -37.35  102
  9  ω    -21.00   5.00   0.50    0.60    --   20.00  54.00 -37.35   52
 10  ω     79.00 104.00   0.50    0.60    --   20.00  54.00 -37.35   50
 11  ω    -74.00  93.00   0.50    0.60    --   20.00  54.00-160.56  334
 12  ω    -74.00  44.00   0.50    0.60    --   20.00  54.00-109.61  236
 13  ω    -63.00  58.00   0.50    0.60    --   20.00  54.00 107.69  242
 14  ω    -73.00 -13.00   0.50    0.60    --   20.00  54.00  60.00  120
 15  ω      8.00  34.00   0.50    0.60    --   20.00  54.00  60.00   52
 16  ω    -74.00 -29.00   0.50    0.60    --   20.00  54.00  19.24   90
 17  ω    -74.00  68.00   0.50    0.60    --   20.00  54.00 169.77  284
;
_diffrn_measurement_device       'two-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Mini II'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0208770500
_diffrn_orient_matrix_UB_12      -0.0114433500
_diffrn_orient_matrix_UB_13      0.0138892500
_diffrn_orient_matrix_UB_21      -0.0192445500
_diffrn_orient_matrix_UB_22      -0.0166175500
_diffrn_orient_matrix_UB_23      -0.0148141500
_diffrn_orient_matrix_UB_31      0.0085077000
_diffrn_orient_matrix_UB_32      -0.0656365000
_diffrn_orient_matrix_UB_33      0.0013022000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9849
_reflns_number_total             12823
_reflns_odcompleteness_completeness 99.96
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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       'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.951
_refine_diff_density_min         -1.253
_refine_diff_density_rms         0.116
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.159
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     570
_refine_ls_number_reflns         12823
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0684
_refine_ls_R_factor_gt           0.0439
_refine_ls_restrained_S_all      1.159
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0339P)²+36.3857P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0981
_refine_ls_wR_factor_ref         0.1123
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All O(H) groups
2.a Rotating group:
 O9(H9), O10(H10)
2.b Secondary CH2 refined with riding coordinates:
 C26(H26A,H26B), C27(H27A,H27B), C20(H20A,H20B), C29(H29A,H29B), C39(H39A,
 H39B), C28(H28A,H28B), C30(H30A,H30B)
2.c Aromatic/amide H refined with riding coordinates:
 C4(H4), C3(H3), C22(H22), C10(H10A), C24(H24), C42(H42), C9(H9A), C25(H25),
 C41(H41), C23(H23), C15(H15), C43(H43), C44(H44), C18(H18), C34(H34), C16(H16),
  C17(H17), C37(H37), C35(H35), C36(H36)
;
_atom_sites_solution_hydrogens   mixed
_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 0.67316(2) 0.88046(2) 0.44601(2) 0.02996(6) Uani 1 1 d . . . . .
Cd2 Cd 0.74802(2) 1.07077(2) 0.31464(2) 0.03065(7) Uani 1 1 d . . . . .
S2 S 0.73056(4) 0.58810(9) 0.32674(3) 0.0375(2) Uani 1 1 d . . . . .
S1 S 0.69230(4) 0.39213(9) 0.45327(3) 0.0389(2) Uani 1 1 d . . . . .
O9 O 0.67649(11) 0.8923(3) 0.51295(7) 0.0371(6) Uani 1 1 d . . . . .
H9 H 0.699091 0.954140 0.520403 0.056 Uiso 1 1 d GR . . . .
O1 O 0.67224(12) 0.8905(3) 0.37940(7) 0.0406(6) Uani 1 1 d . . . . .
O4 O 0.76209(12) 0.3092(3) 0.30996(8) 0.0427(6) Uani 1 1 d . . . . .
O10 O 0.70151(11) 1.0724(3) 0.25638(8) 0.0441(6) Uani 1 1 d . . . . .
H10 H 0.669684 1.110223 0.258802 0.066 Uiso 1 1 d GR . . . .
O2 O 0.71606(12) 0.8719(3) 0.32408(8) 0.0416(6) Uani 1 1 d . . . . .
O3 O 0.69127(12) 0.2221(3) 0.34018(9) 0.0443(6) Uani 1 1 d . . . . .
O7 O 0.65952(12) 0.1133(3) 0.45279(10) 0.0478(7) Uani 1 1 d . . . . .
O8 O 0.74406(12) 0.0332(2) 0.44678(8) 0.0426(6) Uani 1 1 d . . . . .
O5 O 0.68787(17) 0.6731(3) 0.45401(9) 0.0603(9) Uani 1 1 d . . . . .
N6 N 0.31977(13) 1.0276(3) 0.27747(9) 0.0391(7) Uani 1 1 d . . . . .
N3 N 0.31957(13) 0.9462(3) 0.36045(9) 0.0381(7) Uani 1 1 d . . . . .
N2 N 0.48939(13) 0.9237(4) 0.45224(9) 0.0410(7) Uani 1 1 d . . . . .
N1 N 0.57666(12) 0.8540(3) 0.44812(9) 0.0331(6) Uani 1 1 d . . . . .
N5 N 0.50543(13) 1.2175(4) 0.23442(11) 0.0457(8) Uani 1 1 d . . . . .
O6 O 0.77673(18) 0.7117(3) 0.44007(11) 0.0731(11) Uani 1 1 d . . . . .
C11 C 0.73467(15) 0.2602(3) 0.44947(10) 0.0317(7) Uani 1 1 d . . . . .
N32 N 0.59243(14) 1.1476(4) 0.24204(10) 0.0447(8) Uani 1 1 d . . . . .
C5 C 0.69768(15) 0.4486(3) 0.34061(10) 0.0322(7) Uani 1 1 d . . . . .
C8 C 0.74700(16) 0.4955(3) 0.44750(10) 0.0357(7) Uani 1 1 d . . . . .
C4 C 0.65408(15) 0.4746(4) 0.36419(11) 0.0365(7) Uani 1 1 d . . . . .
H4 H 0.630928 0.411212 0.374302 0.044 Uiso 1 1 calc R . . . .
C2 C 0.68590(14) 0.6814(3) 0.35277(10) 0.0307(7) Uani 1 1 d . . . . .
C1 C 0.69142(14) 0.8260(3) 0.35271(9) 0.0296(6) Uani 1 1 d . . . . .
C6 C 0.71825(16) 0.3187(3) 0.32952(10) 0.0354(7) Uani 1 1 d . . . . .
C21 C 0.40262(14) 0.9860(4) 0.41531(10) 0.0395(9) Uani 1 1 d . . . . .
C3 C 0.64774(15) 0.6079(4) 0.37167(10) 0.0348(7) Uani 1 1 d . . . . .
H3 H 0.620583 0.641859 0.387686 0.042 Uiso 1 1 calc R . . . .
C12 C 0.71115(16) 0.1281(3) 0.45009(10) 0.0351(7) Uani 1 1 d . . . . .
C22 C 0.36760(16) 1.0861(4) 0.40393(11) 0.0403(8) Uani 1 1 d . . . . .
H22 H 0.371745 1.168278 0.414472 0.048 Uiso 1 1 calc R . . . .
C10 C 0.78864(18) 0.2953(4) 0.44495(14) 0.0501(10) Uani 1 1 d . . . . .
H10A H 0.817972 0.236684 0.443132 0.060 Uiso 1 1 calc R . . . .
C13 C 0.53986(15) 0.9385(4) 0.43511(10) 0.0350(7) Uani 1 1 d . . . . .
C24 C 0.35452(16) 0.8513(4) 0.37041(11) 0.0418(9) Uani 1 1 d . . . . .
H24 H 0.350604 0.771078 0.358584 0.050 Uiso 1 1 calc R . . . .
C7 C 0.7374(2) 0.6377(4) 0.44737(11) 0.0479(11) Uani 1 1 d . . . . .
C42 C 0.31111(16) 1.1518(5) 0.26811(12) 0.0484(10) Uani 1 1 d . . . . .
H42 H 0.275032 1.184594 0.269940 0.058 Uiso 1 1 calc R . . . .
C14 C 0.54894(15) 0.7796(4) 0.47525(10) 0.0352(7) Uani 1 1 d . . . . .
C9 C 0.79558(19) 0.4315(4) 0.44330(15) 0.0513(11) Uani 1 1 d . . . . .
H9A H 0.829838 0.471979 0.439716 0.062 Uiso 1 1 calc R . . . .
C40 C 0.40623(16) 1.1869(4) 0.25352(12) 0.0407(8) Uani 1 1 d . . . . .
C38 C 0.51750(16) 1.1490(4) 0.20170(12) 0.0450(9) Uani 1 1 d . . . . .
C25 C 0.39658(16) 0.8676(4) 0.39779(11) 0.0412(9) Uani 1 1 d . . . . .
H25 H 0.420289 0.799399 0.404179 0.049 Uiso 1 1 calc R . . . .
C41 C 0.35270(16) 1.2335(4) 0.25596(12) 0.0459(10) Uani 1 1 d . . . . .
H41 H 0.344655 1.318823 0.249497 0.055 Uiso 1 1 calc R . . . .
C26 C 0.55075(17) 1.0337(4) 0.40430(11) 0.0406(8) Uani 1 1 d . . . . .
H26A H 0.589534 1.060881 0.405759 0.049 Uiso 1 1 calc R . . . .
H26B H 0.527542 1.109494 0.408153 0.049 Uiso 1 1 calc R . . . .
C31 C 0.55178(16) 1.2131(4) 0.25800(12) 0.0422(9) Uani 1 1 d . . . . .
C23 C 0.32665(17) 1.0622(4) 0.37683(11) 0.0417(9) Uani 1 1 d . . . . .
H23 H 0.302902 1.129364 0.369606 0.050 Uiso 1 1 calc R . . . .
C19 C 0.49415(15) 0.8233(4) 0.47819(11) 0.0405(8) Uani 1 1 d . . . . .
C15 C 0.56838(19) 0.6787(4) 0.49842(12) 0.0461(9) Uani 1 1 d . . . . .
H15 H 0.604717 0.647586 0.496487 0.055 Uiso 1 1 calc R . . . .
C43 C 0.37152(18) 0.9830(4) 0.27494(14) 0.0518(11) Uani 1 1 d . . . . .
H43 H 0.378283 0.896838 0.281173 0.062 Uiso 1 1 calc R . . . .
C33 C 0.57240(17) 1.1061(4) 0.20694(11) 0.0427(9) Uani 1 1 d . . . . .
C27 C 0.53862(19) 0.9776(4) 0.36467(11) 0.0462(9) Uani 1 1 d . . . . .
H27A H 0.498591 0.966408 0.361407 0.055 Uiso 1 1 calc R . . . .
H27B H 0.555994 0.893077 0.362728 0.055 Uiso 1 1 calc R . . . .
C44 C 0.41577(18) 1.0586(4) 0.26348(16) 0.0537(12) Uani 1 1 d . . . . .
H44 H 0.451626 1.024073 0.262436 0.064 Uiso 1 1 calc R . . . .
C18 C 0.45687(19) 0.7705(5) 0.50432(14) 0.0571(13) Uani 1 1 d . . . . .
H18 H 0.420304 0.800143 0.506223 0.069 Uiso 1 1 calc R . . . .
C20 C 0.44178(17) 1.0119(5) 0.44881(12) 0.0513(11) Uani 1 1 d . . . . .
H20A H 0.455930 1.099492 0.446565 0.062 Uiso 1 1 calc R . . . .
H20B H 0.420504 1.007336 0.472298 0.062 Uiso 1 1 calc R . . . .
C29 C 0.5318(2) 1.1935(5) 0.32883(13) 0.0557(11) Uani 1 1 d . . . . .
H29A H 0.535721 1.240343 0.352821 0.067 Uiso 1 1 calc R . . . .
H29B H 0.492195 1.179344 0.324096 0.067 Uiso 1 1 calc R . . . .
C34 C 0.5983(2) 1.0340(6) 0.17870(14) 0.0616(13) Uani 1 1 d . . . . .
H34 H 0.634860 1.004655 0.181719 0.074 Uiso 1 1 calc R . . . .
C39 C 0.45207(18) 1.2787(5) 0.24152(18) 0.0612(14) Uani 1 1 d . . . . .
H39A H 0.440049 1.323377 0.218379 0.073 Uiso 1 1 calc R . . . .
H39B H 0.457173 1.343303 0.261458 0.073 Uiso 1 1 calc R . . . .
C28 C 0.5606(2) 1.0653(4) 0.33248(13) 0.0516(10) Uani 1 1 d . . . . .
H28A H 0.600125 1.080417 0.336972 0.062 Uiso 1 1 calc R . . . .
H28B H 0.556736 1.019592 0.308279 0.062 Uiso 1 1 calc R . . . .
C30 C 0.5556(2) 1.2754(5) 0.29629(13) 0.0579(12) Uani 1 1 d . . . . .
H30A H 0.535749 1.357224 0.295322 0.069 Uiso 1 1 calc R . . . .
H30B H 0.594556 1.294069 0.302059 0.069 Uiso 1 1 calc R . . . .
C16 C 0.5313(2) 0.6271(5) 0.52436(15) 0.0609(13) Uani 1 1 d . . . . .
H16 H 0.543041 0.560352 0.540408 0.073 Uiso 1 1 calc R . . . .
C17 C 0.4770(2) 0.6723(6) 0.52707(15) 0.0682(15) Uani 1 1 d . . . . .
H17 H 0.453410 0.634885 0.544944 0.082 Uiso 1 1 calc R . . . .
C37 C 0.4867(2) 1.1220(6) 0.16880(17) 0.0694(15) Uani 1 1 d . . . . .
H37 H 0.450139 1.150987 0.165632 0.083 Uiso 1 1 calc R . . . .
C35 C 0.5674(3) 1.0078(7) 0.14580(16) 0.0826(19) Uani 1 1 d . . . . .
H35 H 0.583562 0.960070 0.126209 0.099 Uiso 1 1 calc R . . . .
C36 C 0.5125(3) 1.0513(7) 0.14138(18) 0.089(2) Uani 1 1 d . . . . .
H36 H 0.492957 1.031224 0.118943 0.106 Uiso 1 1 calc R . . . .


_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 O9 2.337(3) . ?
Cd1 O1 2.324(3) . ?
Cd1 O7 2.440(3) 1_565 ?
Cd1 O8 2.317(3) 1_565 ?
Cd1 O5 2.189(3) . ?
Cd1 N1 2.327(3) . ?
Cd1 C12 2.719(4) 1_565 ?
Cd2 O4 2.492(3) 1_565 ?
Cd2 O10 2.304(3) . ?
Cd2 O2 2.219(3) . ?
Cd2 O3 2.260(3) 1_565 ?
Cd2 N6 2.390(3) 6_675 ?
Cd2 N3 2.334(3) 6_675 ?
Cd2 C6 2.711(4) 1_565 ?
S2 C5 1.714(4) . ?
S2 C2 1.708(3) . ?
S1 C11 1.705(3) . ?
S1 C8 1.703(4) . ?
O1 C1 1.237(4) . ?
O4 C6 1.261(5) . ?
O2 C1 1.258(4) . ?
O3 C6 1.248(5) . ?
O7 C12 1.249(5) . ?
O8 C12 1.263(4) . ?
O5 C7 1.265(6) . ?
N6 C42 1.340(6) . ?
N6 C43 1.325(5) . ?
N3 C24 1.332(5) . ?
N3 C23 1.338(5) . ?
N2 C13 1.362(5) . ?
N2 C19 1.380(6) . ?
N2 C20 1.463(5) . ?
N1 C13 1.317(4) . ?
N1 C14 1.393(5) . ?
N5 C38 1.376(6) . ?
N5 C31 1.373(5) . ?
N5 C39 1.449(5) . ?
O6 C7 1.240(6) . ?
C11 C12 1.477(5) . ?
C11 C10 1.352(5) . ?
N32 C31 1.314(5) . ?
N32 C33 1.377(5) . ?
C5 C4 1.362(5) . ?
C5 C6 1.483(5) . ?
C8 C7 1.488(5) . ?
C8 C9 1.347(6) . ?
C4 C3 1.410(5) . ?
C2 C1 1.500(5) . ?
C2 C3 1.363(5) . ?
C21 C22 1.386(6) . ?
C21 C25 1.374(5) . ?
C21 C20 1.513(5) . ?
C22 C23 1.375(5) . ?
C10 C9 1.418(6) . ?
C13 C26 1.482(5) . ?
C24 C25 1.389(5) . ?
C42 C41 1.375(6) . ?
C14 C19 1.391(5) . ?
C14 C15 1.395(5) . ?
C40 C41 1.371(5) . ?
C40 C44 1.389(6) . ?
C40 C39 1.512(6) . ?
C38 C33 1.396(6) . ?
C38 C37 1.384(6) . ?
C26 C27 1.523(5) . ?
C31 C30 1.484(6) . ?
C19 C18 1.393(6) . ?
C15 C16 1.381(6) . ?
C43 C44 1.379(6) . ?
C33 C34 1.386(6) . ?
C27 C28 1.539(6) . ?
C18 C17 1.372(8) . ?
C29 C28 1.498(6) . ?
C29 C30 1.531(6) . ?
C34 C35 1.384(8) . ?
C16 C17 1.383(8) . ?
C37 C36 1.357(9) . ?
C35 C36 1.395(10) . ?

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
O9 Cd1 O7 81.64(10) . 1_565 ?
O9 Cd1 C12 83.74(10) . 1_565 ?
O1 Cd1 O9 174.25(10) . . ?
O1 Cd1 O7 93.03(10) . 1_565 ?
O1 Cd1 N1 92.23(10) . . ?
O1 Cd1 C12 90.54(10) . 1_565 ?
O7 Cd1 C12 27.34(10) 1_565 1_565 ?
O8 Cd1 O9 86.34(10) 1_565 . ?
O8 Cd1 O1 88.83(10) 1_565 . ?
O8 Cd1 O7 54.93(9) 1_565 1_565 ?
O8 Cd1 N1 143.71(10) 1_565 . ?
O8 Cd1 C12 27.60(10) 1_565 1_565 ?
O5 Cd1 O9 85.45(11) . . ?
O5 Cd1 O1 99.83(11) . . ?
O5 Cd1 O7 167.04(12) . 1_565 ?
O5 Cd1 O8 123.31(13) . 1_565 ?
O5 Cd1 N1 92.23(13) . . ?
O5 Cd1 C12 149.51(13) . 1_565 ?
N1 Cd1 O9 89.83(10) . . ?
N1 Cd1 O7 88.80(10) . 1_565 ?
N1 Cd1 C12 116.11(11) . 1_565 ?
O4 Cd2 C6 27.65(10) 1_565 1_565 ?
O10 Cd2 O4 89.96(10) . 1_565 ?
O10 Cd2 N6 82.41(10) . 6_675 ?
O10 Cd2 N3 161.14(11) . 6_675 ?
O10 Cd2 C6 92.09(11) . 1_565 ?
O2 Cd2 O4 166.54(10) . 1_565 ?
O2 Cd2 O10 88.50(11) . . ?
O2 Cd2 O3 111.91(10) . 1_565 ?
O2 Cd2 N6 86.39(11) . 6_675 ?
O2 Cd2 N3 94.60(11) . 6_675 ?
O2 Cd2 C6 139.06(11) . 1_565 ?
O3 Cd2 O4 54.83(9) 1_565 1_565 ?
O3 Cd2 O10 93.21(11) 1_565 . ?
O3 Cd2 N6 161.16(11) 1_565 6_675 ?
O3 Cd2 N3 102.80(11) 1_565 6_675 ?
O3 Cd2 C6 27.18(11) 1_565 1_565 ?
N6 Cd2 O4 106.67(11) 6_675 1_565 ?
N6 Cd2 C6 134.26(12) 6_675 1_565 ?
N3 Cd2 O4 91.17(11) 6_675 1_565 ?
N3 Cd2 N6 79.23(11) 6_675 6_675 ?
N3 Cd2 C6 97.60(11) 6_675 1_565 ?
C2 S2 C5 91.90(17) . . ?
C8 S1 C11 91.96(18) . . ?
C1 O1 Cd1 136.7(2) . . ?
C6 O4 Cd2 85.9(2) . 1_545 ?
C1 O2 Cd2 129.2(2) . . ?
C6 O3 Cd2 97.0(2) . 1_545 ?
C12 O7 Cd1 88.8(2) . 1_545 ?
C12 O8 Cd1 94.2(2) . 1_545 ?
C7 O5 Cd1 114.2(3) . . ?
C42 N6 Cd2 115.4(3) . 6_575 ?
C43 N6 Cd2 124.4(3) . 6_575 ?
C43 N6 C42 117.4(3) . . ?
C24 N3 Cd2 125.2(3) . 6_575 ?
C24 N3 C23 118.2(3) . . ?
C23 N3 Cd2 116.6(2) . 6_575 ?
C13 N2 C19 107.8(3) . . ?
C13 N2 C20 126.0(4) . . ?
C19 N2 C20 125.5(4) . . ?
C13 N1 Cd1 124.8(3) . . ?
C13 N1 C14 106.2(3) . . ?
C14 N1 Cd1 124.5(2) . . ?
C38 N5 C39 124.1(4) . . ?
C31 N5 C38 107.7(3) . . ?
C31 N5 C39 128.2(4) . . ?
C12 C11 S1 120.8(3) . . ?
C10 C11 S1 111.3(3) . . ?
C10 C11 C12 127.9(3) . . ?
C31 N32 C33 106.6(3) . . ?
C4 C5 S2 111.2(3) . . ?
C4 C5 C6 126.5(3) . . ?
C6 C5 S2 122.2(3) . . ?
C7 C8 S1 120.1(3) . . ?
C9 C8 S1 111.7(3) . . ?
C9 C8 C7 128.2(4) . . ?
C5 C4 C3 112.9(3) . . ?
C1 C2 S2 120.4(3) . . ?
C3 C2 S2 111.6(3) . . ?
C3 C2 C1 128.0(3) . . ?
O1 C1 O2 125.1(3) . . ?
O1 C1 C2 120.2(3) . . ?
O2 C1 C2 114.8(3) . . ?
O4 C6 Cd2 66.5(2) . 1_545 ?
O4 C6 C5 119.5(3) . . ?
O3 C6 Cd2 55.86(19) . 1_545 ?
O3 C6 O4 122.3(3) . . ?
O3 C6 C5 118.2(3) . . ?
C5 C6 Cd2 173.9(3) . 1_545 ?
C22 C21 C20 117.1(4) . . ?
C25 C21 C22 118.5(3) . . ?
C25 C21 C20 124.2(4) . . ?
C2 C3 C4 112.4(3) . . ?
O7 C12 Cd1 63.8(2) . 1_545 ?
O7 C12 O8 122.0(3) . . ?
O7 C12 C11 119.4(3) . . ?
O8 C12 Cd1 58.22(19) . 1_545 ?
O8 C12 C11 118.6(3) . . ?
C11 C12 Cd1 175.2(3) . 1_545 ?
C23 C22 C21 119.0(4) . . ?
C11 C10 C9 112.6(4) . . ?
N2 C13 C26 123.8(3) . . ?
N1 C13 N2 111.5(3) . . ?
N1 C13 C26 124.6(3) . . ?
N3 C24 C25 122.5(4) . . ?
O5 C7 C8 115.4(4) . . ?
O6 C7 O5 125.0(4) . . ?
O6 C7 C8 119.5(5) . . ?
N6 C42 C41 123.5(4) . . ?
N1 C14 C15 130.3(4) . . ?
C19 C14 N1 109.1(3) . . ?
C19 C14 C15 120.5(4) . . ?
C8 C9 C10 112.4(4) . . ?
C41 C40 C44 118.0(4) . . ?
C41 C40 C39 118.5(4) . . ?
C44 C40 C39 123.4(4) . . ?
N5 C38 C33 105.1(4) . . ?
N5 C38 C37 132.5(5) . . ?
C37 C38 C33 122.4(5) . . ?
C21 C25 C24 119.0(4) . . ?
C40 C41 C42 118.9(4) . . ?
C13 C26 C27 111.8(3) . . ?
N5 C31 C30 124.4(4) . . ?
N32 C31 N5 111.1(4) . . ?
N32 C31 C30 124.5(4) . . ?
N3 C23 C22 122.7(4) . . ?
N2 C19 C14 105.5(3) . . ?
N2 C19 C18 132.4(4) . . ?
C14 C19 C18 122.1(4) . . ?
C16 C15 C14 117.0(4) . . ?
N6 C43 C44 122.9(4) . . ?
N32 C33 C38 109.5(4) . . ?
N32 C33 C34 130.1(4) . . ?
C34 C33 C38 120.4(4) . . ?
C26 C27 C28 111.9(4) . . ?
C43 C44 C40 119.3(4) . . ?
C17 C18 C19 116.4(5) . . ?
N2 C20 C21 115.3(3) . . ?
C28 C29 C30 112.2(4) . . ?
C35 C34 C33 117.0(5) . . ?
N5 C39 C40 114.6(4) . . ?
C29 C28 C27 115.0(4) . . ?
C31 C30 C29 114.0(4) . . ?
C15 C16 C17 121.7(5) . . ?
C18 C17 C16 122.3(5) . . ?
C36 C37 C38 116.7(5) . . ?
C34 C35 C36 121.4(6) . . ?
C37 C36 C35 122.1(5) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.948
_oxdiff_exptl_absorpt_empirical_full_min 0.679
####################################################################### 
# 
# 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_sys-149
_database_code_depnum_ccdc_archive 'CCDC 2103300'
loop_
_audit_author_name
_audit_author_address
'suyuqiao tssyqiao'
;North China University of Science and Technology
China
;
_audit_update_record             
;
2021-08-15 deposited with the CCDC.	2021-10-12 downloaded from the CCDC.
;
_audit_creation_date             2020-12-22
_audit_creation_method           
;
Olex2 1.2-beta
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C22 H18 Cd N3 O4 S'
_chemical_formula_sum            'C22 H18 Cd N3 O4 S'
_chemical_formula_weight         532.85
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C1 H1 O1 N1 Cd1 S1'
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'

_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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
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                   10.1950(12)
_cell_length_b                   21.3148(15)
_cell_length_c                   10.7401(9)
_cell_angle_alpha                90
_cell_angle_beta                 117.238(13)
_cell_angle_gamma                90
_cell_volume                     2075.1(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    8149
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      30.1180
_cell_measurement_theta_min      2.4110
_shelx_estimated_absorpt_T_max   0.780
_shelx_estimated_absorpt_T_min   0.748
_exptl_absorpt_coefficient_mu    1.188
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.61314
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46e (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.706
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1068
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.22
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0362
_diffrn_reflns_av_unetI/netI     0.0301
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.943
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            27549
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.943
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.503
_diffrn_reflns_theta_min         2.337
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.943
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -74.00 110.00   0.50    0.50    --   20.00  54.00-180.00  368
  2  ω    -23.00  92.00   0.50    0.50    --   20.00  54.00  30.00  230
  3  ω    -23.00  92.00   0.50    0.50    --   20.00  54.00  30.00  230
  4  ω     11.00 110.00   0.50    0.50    --   20.00  54.00 120.00  198
  5  ω    -66.00 -41.00   0.50    0.50    --   20.00  54.00   0.00   50
  6  ω    -36.00 110.00   0.50    0.50    --   20.00  54.00   0.00  292
  7  ω    -69.00 -32.00   0.50    0.50    --   20.00  54.00-150.00   74
  8  ω     56.00 110.00   0.50    0.50    --   20.00  54.00-150.00  108
;
_diffrn_measurement_device       'two-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Mini II'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0287593000
_diffrn_orient_matrix_UB_12      -0.0039442000
_diffrn_orient_matrix_UB_13      0.0733107000
_diffrn_orient_matrix_UB_21      -0.0267777000
_diffrn_orient_matrix_UB_22      0.0301476000
_diffrn_orient_matrix_UB_23      0.0049863000
_diffrn_orient_matrix_UB_31      -0.0677805000
_diffrn_orient_matrix_UB_32      -0.0134851000
_diffrn_orient_matrix_UB_33      -0.0099441000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4961
_reflns_number_total             5984
_reflns_odcompleteness_completeness 99.02
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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       'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.549
_refine_diff_density_min         -1.321
_refine_diff_density_rms         0.093
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     280
_refine_ls_number_reflns         5984
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0429
_refine_ls_R_factor_gt           0.0319
_refine_ls_restrained_S_all      1.072
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0346P)²+1.3242P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0735
_refine_ls_wR_factor_ref         0.0785
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C14(H14A,H14B), C16(H16A,H16B), C17(H17A,H17B), C15(H15A,H15B)
2.b Aromatic/amide H refined with riding coordinates:
 C8(H8), C3(H3), C4(H4), C11(H11), C22(H22), C9(H9), C10(H10), C19(H19),
 C21(H21), C20(H20)
;
_atom_sites_solution_hydrogens   geom
_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 0.58935(2) 0.37326(2) 0.19810(2) 0.02458(5) Uani 1 1 d . . . . .
S1 S 0.32659(6) 0.24009(3) 0.41872(6) 0.03018(13) Uani 1 1 d . . . . .
O2 O 0.50402(19) 0.30457(9) 0.30877(18) 0.0369(4) Uani 1 1 d . . . . .
O1 O 0.3356(2) 0.37049(8) 0.1663(2) 0.0386(4) Uani 1 1 d . . . . .
O4 O 0.0038(2) 0.19073(10) 0.50061(19) 0.0410(4) Uani 1 1 d . . . . .
O3 O 0.2380(2) 0.16325(10) 0.59904(19) 0.0434(5) Uani 1 1 d . . . . .
N2 N 0.6966(2) 0.57391(9) 0.19091(19) 0.0271(4) Uani 1 1 d . . . . .
N1 N 0.6013(2) 0.47896(9) 0.17967(18) 0.0246(4) Uani 1 1 d . . . . .
N3 N 1.1997(2) 0.62797(10) 0.5799(2) 0.0318(4) Uani 1 1 d . . . . .
C2 C 0.2678(3) 0.29814(11) 0.2942(2) 0.0276(5) Uani 1 1 d . . . . .
C13 C 0.6891(2) 0.51344(11) 0.1462(2) 0.0245(4) Uani 1 1 d . . . . .
C7 C 0.5491(2) 0.51875(11) 0.2506(2) 0.0258(4) Uani 1 1 d . . . . .
C1 C 0.3747(3) 0.32631(12) 0.2525(2) 0.0295(5) Uani 1 1 d . . . . .
C12 C 0.6084(3) 0.57838(11) 0.2582(2) 0.0279(5) Uani 1 1 d . . . . .
C8 C 0.4501(3) 0.50788(13) 0.3045(2) 0.0337(5) Uani 1 1 d . . . . .
H8 H 0.409082 0.468465 0.299986 0.040 Uiso 1 1 calc R . . . .
C3 C 0.1240(3) 0.31361(13) 0.2532(3) 0.0360(6) Uani 1 1 d . . . . .
H3 H 0.073064 0.343813 0.185768 0.043 Uiso 1 1 calc R . . . .
C18 C 0.9366(3) 0.62500(11) 0.3298(2) 0.0280(5) Uani 1 1 d . . . . .
C4 C 0.0612(3) 0.27904(13) 0.3238(3) 0.0354(5) Uani 1 1 d . . . . .
H4 H -0.035594 0.284111 0.308708 0.042 Uiso 1 1 calc R . . . .
C14 C 0.7617(3) 0.49278(12) 0.0595(2) 0.0304(5) Uani 1 1 d . . . . .
H14A H 0.742538 0.524278 -0.011946 0.036 Uiso 1 1 calc R . . . .
H14B H 0.714651 0.454256 0.011969 0.036 Uiso 1 1 calc R . . . .
C6 C 0.1310(3) 0.19438(12) 0.5104(2) 0.0301(5) Uani 1 1 d . . . . .
C5 C 0.1571(3) 0.23739(11) 0.4165(2) 0.0282(5) Uani 1 1 d . . . . .
C16 C 0.9948(3) 0.47046(14) 0.0371(3) 0.0408(6) Uani 1 1 d . . . . .
H16A H 1.092813 0.452917 0.089513 0.049 Uiso 1 1 calc R . . . .
H16B H 0.935133 0.439810 -0.032701 0.049 Uiso 1 1 calc R . . . .
C11 C 0.5773(3) 0.62855(13) 0.3226(3) 0.0393(6) Uani 1 1 d . . . . .
H11 H 0.620778 0.667677 0.330323 0.047 Uiso 1 1 calc R . . . .
C17 C 0.7965(3) 0.62322(12) 0.1926(2) 0.0324(5) Uani 1 1 d . . . . .
H17A H 0.746999 0.663452 0.177241 0.039 Uiso 1 1 calc R . . . .
H17B H 0.821336 0.616274 0.116639 0.039 Uiso 1 1 calc R . . . .
C15 C 0.9282(3) 0.48143(15) 0.1368(3) 0.0389(6) Uani 1 1 d . . . . .
H15A H 0.975644 0.517447 0.195445 0.047 Uiso 1 1 calc R . . . .
H15B H 0.947835 0.445190 0.197391 0.047 Uiso 1 1 calc R . . . .
C22 C 1.0445(3) 0.66846(13) 0.3525(3) 0.0383(6) Uani 1 1 d . . . . .
H22 H 1.030965 0.697716 0.283386 0.046 Uiso 1 1 calc R . . . .
C9 C 0.4157(3) 0.55831(15) 0.3648(3) 0.0430(7) Uani 1 1 d . . . . .
H9 H 0.348510 0.552703 0.400077 0.052 Uiso 1 1 calc R . . . .
C10 C 0.4784(4) 0.61720(14) 0.3746(3) 0.0448(7) Uani 1 1 d . . . . .
H10 H 0.453052 0.649709 0.417261 0.054 Uiso 1 1 calc R . . . .
C19 C 0.9632(3) 0.58362(15) 0.4379(3) 0.0485(8) Uani 1 1 d . . . . .
H19 H 0.892754 0.553871 0.429168 0.058 Uiso 1 1 calc R . . . .
C21 C 1.1729(3) 0.66905(13) 0.4772(3) 0.0385(6) Uani 1 1 d . . . . .
H21 H 1.243810 0.699305 0.490236 0.046 Uiso 1 1 calc R . . . .
C20 C 1.0947(3) 0.58689(16) 0.5582(3) 0.0487(8) Uani 1 1 d . . . . .
H20 H 1.110694 0.558249 0.629072 0.058 Uiso 1 1 calc R . . . .


_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 2.2934(17) . ?
Cd1 O1 2.450(2) . ?
Cd1 O4 2.3293(18) 4_665 ?
Cd1 O3 2.3471(18) 4_665 ?
Cd1 N1 2.270(2) . ?
Cd1 N3 2.370(2) 3_766 ?
Cd1 C1 2.702(2) . ?
Cd1 C6 2.666(2) 4_665 ?
S1 C2 1.716(2) . ?
S1 C5 1.718(2) . ?
O2 C1 1.260(3) . ?
O1 C1 1.251(3) . ?
O4 C6 1.255(3) . ?
O3 C6 1.259(3) . ?
N2 C13 1.365(3) . ?
N2 C12 1.391(3) . ?
N2 C17 1.458(3) . ?
N1 C13 1.329(3) . ?
N1 C7 1.398(3) . ?
N3 C21 1.335(3) . ?
N3 C20 1.319(3) . ?
C2 C1 1.481(3) . ?
C2 C3 1.364(3) . ?
C13 C14 1.496(3) . ?
C7 C12 1.394(3) . ?
C7 C8 1.393(3) . ?
C12 C11 1.387(3) . ?
C8 C9 1.381(4) . ?
C3 C4 1.405(3) . ?
C18 C17 1.512(3) . ?
C18 C22 1.372(3) . ?
C18 C19 1.382(3) . ?
C4 C5 1.358(3) . ?
C14 C15 1.529(3) . ?
C6 C5 1.474(3) . ?
C16 C16 1.520(5) 3_765 ?
C16 C15 1.526(3) . ?
C11 C10 1.380(4) . ?
C22 C21 1.380(3) . ?
C9 C10 1.391(4) . ?
C19 C20 1.374(4) . ?

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 O1 55.27(6) . . ?
O2 Cd1 O4 91.45(7) . 4_665 ?
O2 Cd1 O3 120.00(7) . 4_665 ?
O2 Cd1 N3 81.74(7) . 3_766 ?
O2 Cd1 C1 27.71(7) . . ?
O2 Cd1 C6 106.04(7) . 4_665 ?
O1 Cd1 C1 27.56(7) . . ?
O1 Cd1 C6 113.89(7) . 4_665 ?
O4 Cd1 O1 85.83(7) 4_665 . ?
O4 Cd1 O3 56.19(6) 4_665 4_665 ?
O4 Cd1 N3 134.34(7) 4_665 3_766 ?
O4 Cd1 C1 88.69(7) 4_665 . ?
O4 Cd1 C6 28.08(7) 4_665 4_665 ?
O3 Cd1 O1 142.01(7) 4_665 . ?
O3 Cd1 N3 88.60(7) 4_665 3_766 ?
O3 Cd1 C1 136.88(7) 4_665 . ?
O3 Cd1 C6 28.18(7) 4_665 4_665 ?
N1 Cd1 O2 136.65(7) . . ?
N1 Cd1 O1 96.16(6) . . ?
N1 Cd1 O4 120.96(7) . 4_665 ?
N1 Cd1 O3 102.59(7) . 4_665 ?
N1 Cd1 N3 92.20(7) . 3_766 ?
N1 Cd1 C1 117.88(7) . . ?
N1 Cd1 C6 115.93(7) . 4_665 ?
N3 Cd1 O1 123.65(7) 3_766 . ?
N3 Cd1 C1 103.30(7) 3_766 . ?
N3 Cd1 C6 111.69(7) 3_766 4_665 ?
C6 Cd1 C1 112.86(7) 4_665 . ?
C2 S1 C5 91.32(12) . . ?
C1 O2 Cd1 94.51(14) . . ?
C1 O1 Cd1 87.51(15) . . ?
C6 O4 Cd1 91.04(15) . 4_566 ?
C6 O3 Cd1 90.13(15) . 4_566 ?
C13 N2 C12 107.58(18) . . ?
C13 N2 C17 127.7(2) . . ?
C12 N2 C17 123.9(2) . . ?
C13 N1 Cd1 129.97(15) . . ?
C13 N1 C7 106.50(19) . . ?
C7 N1 Cd1 120.35(14) . . ?
C21 N3 Cd1 125.92(17) . 3_766 ?
C20 N3 Cd1 117.39(16) . 3_766 ?
C20 N3 C21 116.6(2) . . ?
C1 C2 S1 119.01(18) . . ?
C3 C2 S1 111.47(17) . . ?
C3 C2 C1 129.4(2) . . ?
N2 C13 C14 122.2(2) . . ?
N1 C13 N2 111.27(19) . . ?
N1 C13 C14 126.3(2) . . ?
C12 C7 N1 108.75(19) . . ?
C8 C7 N1 130.9(2) . . ?
C8 C7 C12 120.3(2) . . ?
O2 C1 Cd1 57.78(12) . . ?
O2 C1 C2 117.3(2) . . ?
O1 C1 Cd1 64.93(13) . . ?
O1 C1 O2 122.7(2) . . ?
O1 C1 C2 120.0(2) . . ?
C2 C1 Cd1 174.79(18) . . ?
N2 C12 C7 105.9(2) . . ?
C11 C12 N2 131.4(2) . . ?
C11 C12 C7 122.7(2) . . ?
C9 C8 C7 117.0(3) . . ?
C2 C3 C4 112.8(2) . . ?
C22 C18 C17 120.9(2) . . ?
C22 C18 C19 116.7(2) . . ?
C19 C18 C17 122.5(2) . . ?
C5 C4 C3 112.6(2) . . ?
C13 C14 C15 116.81(19) . . ?
O4 C6 Cd1 60.87(12) . 4_566 ?
O4 C6 O3 122.3(2) . . ?
O4 C6 C5 119.0(2) . . ?
O3 C6 Cd1 61.68(12) . 4_566 ?
O3 C6 C5 118.7(2) . . ?
C5 C6 Cd1 174.03(17) . 4_566 ?
C4 C5 S1 111.76(17) . . ?
C4 C5 C6 127.8(2) . . ?
C6 C5 S1 120.42(18) . . ?
C16 C16 C15 113.7(3) 3_765 . ?
C10 C11 C12 116.3(2) . . ?
N2 C17 C18 111.92(18) . . ?
C16 C15 C14 112.5(2) . . ?
C18 C22 C21 120.4(2) . . ?
C8 C9 C10 122.1(3) . . ?
C11 C10 C9 121.6(2) . . ?
C20 C19 C18 119.3(2) . . ?
N3 C21 C22 122.7(2) . . ?
N3 C20 C19 124.3(2) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.661
_oxdiff_exptl_absorpt_empirical_full_min 0.745
