# Supplementary Information (SI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2026

####################################################################### 
# 
# 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_hy
_database_code_depnum_ccdc_archive 'CCDC 2515090'
loop_
_audit_author_name
_audit_author_address
'Chenran Zhang'
;Zhengzhou University
China
;
_audit_update_record             
;
2025-12-11 deposited with the CCDC.	2026-05-01 downloaded from the CCDC.
;
_audit_creation_date             2025-12-06
_audit_creation_method           
;
Olex2 1.5
(compiled 2025.07.13 svn.rb7424aed for OlexSys, GUI svn.r7314)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C46 H34 N2 O11 S Zn'
_chemical_formula_sum            'C46 H34 N2 O11 S Zn'
_chemical_formula_weight         888.18
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn -1.5491 0.6778 '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                   9.52710(10)
_cell_length_b                   13.7081(2)
_cell_length_c                   16.4123(3)
_cell_angle_alpha                91.3780(10)
_cell_angle_beta                 99.7860(10)
_cell_angle_gamma                101.9110(10)
_cell_volume                     2062.87(5)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    157
_cell_measurement_temperature    200
_cell_measurement_theta_max      73.2730
_cell_measurement_theta_min      8.3570
_shelx_estimated_absorpt_T_max   0.998
_shelx_estimated_absorpt_T_min   0.982
_exptl_absorpt_coefficient_mu    1.853
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'light yellow'
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.430
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             916
_exptl_crystal_size_max          0.01
_exptl_crystal_size_mid          0.002
_exptl_crystal_size_min          0.001
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0344
_diffrn_reflns_av_unetI/netI     0.0404
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.966
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            20289
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.966
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.813
_diffrn_reflns_theta_min         2.737
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      200
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.966
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     28.00  33.00   0.50    0.50    --    0.00  70.00   0.00   10
  2  ω     28.00  33.00   0.50    0.50    --    0.00  70.00  90.00   10
  3  ω     28.00  33.00   0.50    0.50    --    0.00 -70.00  90.00   10
  4  ω     28.00  33.00   0.50    2.00    --   98.80 -70.00  90.00   10
  5  ω    123.00 128.00   0.50    2.00    --   98.80  70.00  90.00   10
  6  ω    123.00 128.00   0.50    2.00    --   98.80  70.00   0.00   10
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0076283000
_diffrn_orient_matrix_UB_12      -0.0091150000
_diffrn_orient_matrix_UB_13      -0.0944763000
_diffrn_orient_matrix_UB_21      0.0161374000
_diffrn_orient_matrix_UB_22      0.1139807000
_diffrn_orient_matrix_UB_23      -0.0031829000
_diffrn_orient_matrix_UB_31      0.1669507000
_diffrn_orient_matrix_UB_32      0.0132086000
_diffrn_orient_matrix_UB_33      0.0131463000
_diffrn_oxdiff_ac3_digest_hkl    412763971ab375b90113a1422ee04d02703072
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7037
_reflns_number_total             8062
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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 1.171.39.27b (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.27b (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.27b (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         1.055
_refine_diff_density_min         -0.757
_refine_diff_density_rms         0.056
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     551
_refine_ls_number_reflns         8062
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0508
_refine_ls_R_factor_gt           0.0432
_refine_ls_restrained_S_all      1.058
_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)+(0.0570P)²+1.2375P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1155
_refine_ls_wR_factor_ref         0.1197
_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,H) groups
2.a Rotating group:
 O7(H7A,H7B)
2.b Secondary CH2 refined with riding coordinates:
 C8(H8A,H8B), C31(H31A,H31B)
2.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C6(H6), C7(H7), C9(H9), C10(H10), C12(H12), C13(H13),
 C15(H15), C16(H16), C18(H18), C19(H19), C21(H21), C22(H22), C24(H24), C25(H25),
  C27(H27), C28(H28), C29(H29), C30(H30), C33(H33), C34(H34), C36(H36),
 C37(H37), C41(H41), C42(H42), C44(H44), C45(H45)
;
_atom_sites_solution_hydrogens   mixed
_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
Zn1 Zn -0.26408(3) -0.23569(2) 0.30083(2) 0.03648(10) Uani 1 1 d . . . . .
S1 S 0.46298(6) 0.80913(4) 0.80312(3) 0.03770(14) Uani 1 1 d . . . . .
O1 O 0.6141(2) 1.55681(14) 1.40432(13) 0.0606(6) Uani 1 1 d . . . . .
O2 O 0.57635(19) 1.64249(12) 1.29237(11) 0.0455(4) Uani 1 1 d . . . . .
O3 O 0.55364(18) 0.75825(13) 0.85827(11) 0.0458(4) Uani 1 1 d . . . . .
O4 O 0.52647(19) 0.87547(14) 0.74632(11) 0.0480(4) Uani 1 1 d . . . . .
O5 O -0.1663(2) -0.11636(14) 0.48500(12) 0.0542(5) Uani 1 1 d . . . . .
O6 O -0.31417(18) -0.12432(12) 0.36244(10) 0.0423(4) Uani 1 1 d . . . . .
O7 O -0.1501(2) -0.29081(15) 0.41758(13) 0.0573(5) Uani 1 1 d . . . . .
H7A H -0.141780 -0.248783 0.459451 0.086 Uiso 1 1 d R U . . .
H7B H -0.203657 -0.345102 0.431212 0.086 Uiso 1 1 d R U . . .
O8 O -0.1065(2) -0.27290(18) 0.24677(13) 0.0598(5) Uani 1 1 d . . . . .
O9 O -0.0276(2) -0.1116(2) 0.27960(15) 0.0748(7) Uani 1 1 d . . . . .
O10 O 0.5013(2) -0.30168(16) 0.07809(11) 0.0534(5) Uani 1 1 d . . . . .
O11 O 0.63623(18) -0.20285(12) 0.18525(11) 0.0422(4) Uani 1 1 d . . . . .
N1 N 0.1024(2) 1.18732(15) 1.11657(13) 0.0418(5) Uani 1 1 d . . . . .
N2 N -0.30572(19) 0.35936(13) 0.57301(11) 0.0317(4) Uani 1 1 d . . . . .
C1 C 0.5509(3) 1.56603(17) 1.33312(15) 0.0385(5) Uani 1 1 d . . . . .
C2 C 0.4284(3) 1.48280(16) 1.29118(16) 0.0386(5) Uani 1 1 d . . . . .
C3 C 0.3661(3) 1.48887(19) 1.20923(16) 0.0479(6) Uani 1 1 d . . . . .
H3 H 0.405952 1.542691 1.178899 0.057 Uiso 1 1 calc R U . . .
C4 C 0.2464(3) 1.4174(2) 1.17106(18) 0.0542(7) Uani 1 1 d . . . . .
H4 H 0.202723 1.423276 1.115390 0.065 Uiso 1 1 calc R U . . .
C5 C 0.1902(3) 1.33671(19) 1.21459(18) 0.0464(6) Uani 1 1 d . . . . .
C6 C 0.2539(3) 1.32907(18) 1.29566(19) 0.0484(6) Uani 1 1 d . . . . .
H6 H 0.216976 1.273655 1.325251 0.058 Uiso 1 1 calc R U . . .
C7 C 0.3723(3) 1.40242(18) 1.33412(18) 0.0465(6) Uani 1 1 d . . . . .
H7 H 0.414813 1.397279 1.390141 0.056 Uiso 1 1 calc R U . . .
C8 C 0.0591(3) 1.2588(2) 1.1730(2) 0.0530(7) Uani 1 1 d . . . . .
H8A H 0.012465 1.221603 1.215753 0.064 Uiso 1 1 calc R U . . .
H8B H -0.012943 1.292281 1.140713 0.064 Uiso 1 1 calc R U . . .
C9 C 0.1235(3) 1.21326(19) 1.03979(16) 0.0462(6) Uani 1 1 d . . . . .
H9 H 0.105308 1.275301 1.021139 0.055 Uiso 1 1 calc R U . . .
C10 C 0.1707(3) 1.15159(17) 0.98859(15) 0.0429(6) Uani 1 1 d . . . . .
H10 H 0.186811 1.171616 0.935334 0.052 Uiso 1 1 calc R U . . .
C11 C 0.1953(2) 1.05921(16) 1.01451(14) 0.0357(5) Uani 1 1 d . . . . .
C12 C 0.1715(3) 1.03514(18) 1.09389(15) 0.0419(5) Uani 1 1 d . . . . .
H12 H 0.186007 0.972756 1.113653 0.050 Uiso 1 1 calc R U . . .
C13 C 0.1274(3) 1.10036(18) 1.14379(17) 0.0453(6) Uani 1 1 d . . . . .
H13 H 0.114564 1.083499 1.198240 0.054 Uiso 1 1 calc R U . . .
C14 C 0.2513(3) 0.99291(16) 0.96134(14) 0.0355(5) Uani 1 1 d . . . . .
C15 C 0.2406(3) 1.00489(17) 0.87624(14) 0.0387(5) Uani 1 1 d . . . . .
H15 H 0.189382 1.052348 0.851486 0.046 Uiso 1 1 calc R U . . .
C16 C 0.3034(3) 0.94870(17) 0.82765(14) 0.0390(5) Uani 1 1 d . . . . .
H16 H 0.297654 0.958590 0.770183 0.047 Uiso 1 1 calc R U . . .
C17 C 0.3750(2) 0.87761(16) 0.86372(14) 0.0354(5) Uani 1 1 d . . . . .
C18 C 0.3826(3) 0.86131(19) 0.94700(15) 0.0469(6) Uani 1 1 d . . . . .
H18 H 0.428710 0.810888 0.970737 0.056 Uiso 1 1 calc R U . . .
C19 C 0.3220(3) 0.91969(19) 0.99523(15) 0.0478(6) Uani 1 1 d . . . . .
H19 H 0.328681 0.909703 1.052723 0.057 Uiso 1 1 calc R U . . .
C20 C 0.3167(2) 0.71802(17) 0.74677(14) 0.0358(5) Uani 1 1 d . . . . .
C21 C 0.2227(3) 0.74486(17) 0.68090(14) 0.0377(5) Uani 1 1 d . . . . .
H21 H 0.241225 0.810615 0.662318 0.045 Uiso 1 1 calc R U . . .
C22 C 0.1013(3) 0.67436(17) 0.64259(14) 0.0358(5) Uani 1 1 d . . . . .
H22 H 0.036401 0.691771 0.597424 0.043 Uiso 1 1 calc R U . . .
C23 C 0.0745(2) 0.57797(16) 0.67034(14) 0.0332(4) Uani 1 1 d . . . . .
C24 C 0.1744(3) 0.55174(18) 0.73405(16) 0.0427(5) Uani 1 1 d . . . . .
H24 H 0.159563 0.485072 0.750774 0.051 Uiso 1 1 calc R U . . .
C25 C 0.2949(3) 0.62191(19) 0.77315(16) 0.0436(5) Uani 1 1 d . . . . .
H25 H 0.361512 0.604277 0.817354 0.052 Uiso 1 1 calc R U . . .
C26 C -0.0598(2) 0.50387(15) 0.63549(13) 0.0313(4) Uani 1 1 d . . . . .
C27 C -0.1322(3) 0.50293(17) 0.55373(14) 0.0357(5) Uani 1 1 d . . . . .
H27 H -0.097761 0.553403 0.518877 0.043 Uiso 1 1 calc R U . . .
C28 C -0.2525(2) 0.42950(16) 0.52370(14) 0.0354(5) Uani 1 1 d . . . . .
H28 H -0.298795 0.428071 0.467523 0.042 Uiso 1 1 calc R U . . .
C29 C -0.2437(2) 0.36174(16) 0.65336(14) 0.0355(5) Uani 1 1 d . . . . .
H29 H -0.285762 0.314260 0.688341 0.043 Uiso 1 1 calc R U . . .
C30 C -0.1208(2) 0.43183(16) 0.68507(14) 0.0354(5) Uani 1 1 d . . . . .
H30 H -0.076558 0.431338 0.741447 0.042 Uiso 1 1 calc R U . . .
C31 C -0.4268(2) 0.27459(16) 0.53829(15) 0.0361(5) Uani 1 1 d . . . . .
H31A H -0.492138 0.297307 0.492564 0.043 Uiso 1 1 calc R U . . .
H31B H -0.484285 0.251825 0.581779 0.043 Uiso 1 1 calc R U . . .
C32 C -0.3712(2) 0.18819(15) 0.50611(13) 0.0307(4) Uani 1 1 d . . . . .
C33 C -0.4636(2) 0.12234(16) 0.44447(13) 0.0324(4) Uani 1 1 d . . . . .
H33 H -0.554975 0.135847 0.420164 0.039 Uiso 1 1 calc R U . . .
C34 C -0.4224(2) 0.03687(16) 0.41850(14) 0.0341(5) Uani 1 1 d . . . . .
H34 H -0.484955 -0.007058 0.375595 0.041 Uiso 1 1 calc R U . . .
C35 C -0.2907(2) 0.01509(16) 0.45465(13) 0.0326(4) Uani 1 1 d . . . . .
C36 C -0.1961(2) 0.08270(17) 0.51415(15) 0.0374(5) Uani 1 1 d . . . . .
H36 H -0.104241 0.069645 0.537915 0.045 Uiso 1 1 calc R U . . .
C37 C -0.2357(2) 0.16897(17) 0.53880(14) 0.0366(5) Uani 1 1 d . . . . .
H37 H -0.169638 0.215530 0.578476 0.044 Uiso 1 1 calc R U . . .
C38 C -0.2519(2) -0.08199(17) 0.43265(15) 0.0371(5) Uani 1 1 d . . . . .
C39 C -0.0120(3) -0.1909(2) 0.24998(16) 0.0506(7) Uani 1 1 d . . . . .
C40 C 0.1230(3) -0.19802(19) 0.21659(14) 0.0395(5) Uani 1 1 d . . . . .
C41 C 0.1188(3) -0.27359(19) 0.15746(15) 0.0420(5) Uani 1 1 d . . . . .
H41 H 0.028311 -0.316482 0.134305 0.050 Uiso 1 1 calc R U . . .
C42 C 0.2447(3) -0.28677(19) 0.13221(15) 0.0410(5) Uani 1 1 d . . . . .
H42 H 0.240066 -0.337471 0.090749 0.049 Uiso 1 1 calc R U . . .
C43 C 0.3785(3) -0.22615(17) 0.16714(14) 0.0369(5) Uani 1 1 d . . . . .
C44 C 0.3828(3) -0.14853(17) 0.22425(14) 0.0377(5) Uani 1 1 d . . . . .
H44 H 0.473549 -0.105714 0.247197 0.045 Uiso 1 1 calc R U . . .
C45 C 0.2555(3) -0.13309(18) 0.24805(15) 0.0394(5) Uani 1 1 d . . . . .
H45 H 0.258728 -0.078506 0.285602 0.047 Uiso 1 1 calc R U . . .
C46 C 0.5162(3) -0.24518(18) 0.14176(14) 0.0391(5) Uani 1 1 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
Zn1 O2 1.9970(16) 1_434 ?
Zn1 O6 1.9929(16) . ?
Zn1 O7 2.263(2) . ?
Zn1 O8 2.012(2) . ?
Zn1 O11 2.0755(17) 1_455 ?
S1 O3 1.4371(18) . ?
S1 O4 1.4377(18) . ?
S1 C17 1.771(2) . ?
S1 C20 1.774(2) . ?
O1 C1 1.242(3) . ?
O2 C1 1.260(3) . ?
O5 C38 1.252(3) . ?
O6 C38 1.269(3) . ?
O7 H7A 0.8684 . ?
O7 H7B 0.8684 . ?
O8 C39 1.281(4) . ?
O9 C39 1.227(4) . ?
O10 C46 1.256(3) . ?
O11 C46 1.258(3) . ?
N1 C8 1.497(3) . ?
N1 C9 1.354(3) . ?
N1 C13 1.336(3) . ?
N2 C28 1.346(3) . ?
N2 C29 1.347(3) . ?
N2 C31 1.482(3) . ?
C1 C2 1.509(3) . ?
C2 C3 1.387(4) . ?
C2 C7 1.385(3) . ?
C3 H3 0.9500 . ?
C3 C4 1.386(4) . ?
C4 H4 0.9500 . ?
C4 C5 1.394(4) . ?
C5 C6 1.381(4) . ?
C5 C8 1.513(4) . ?
C6 H6 0.9500 . ?
C6 C7 1.393(4) . ?
C7 H7 0.9500 . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 H9 0.9500 . ?
C9 C10 1.369(4) . ?
C10 H10 0.9500 . ?
C10 C11 1.398(3) . ?
C11 C12 1.396(3) . ?
C11 C14 1.481(3) . ?
C12 H12 0.9500 . ?
C12 C13 1.372(4) . ?
C13 H13 0.9500 . ?
C14 C15 1.399(3) . ?
C14 C19 1.396(3) . ?
C15 H15 0.9500 . ?
C15 C16 1.382(4) . ?
C16 H16 0.9500 . ?
C16 C17 1.389(3) . ?
C17 C18 1.382(3) . ?
C18 H18 0.9500 . ?
C18 C19 1.384(4) . ?
C19 H19 0.9500 . ?
C20 C21 1.390(3) . ?
C20 C25 1.383(3) . ?
C21 H21 0.9500 . ?
C21 C22 1.389(3) . ?
C22 H22 0.9500 . ?
C22 C23 1.395(3) . ?
C23 C24 1.396(3) . ?
C23 C26 1.478(3) . ?
C24 H24 0.9500 . ?
C24 C25 1.385(3) . ?
C25 H25 0.9500 . ?
C26 C27 1.399(3) . ?
C26 C30 1.392(3) . ?
C27 H27 0.9500 . ?
C27 C28 1.370(3) . ?
C28 H28 0.9500 . ?
C29 H29 0.9500 . ?
C29 C30 1.367(3) . ?
C30 H30 0.9500 . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C31 C32 1.512(3) . ?
C32 C33 1.392(3) . ?
C32 C37 1.391(3) . ?
C33 H33 0.9500 . ?
C33 C34 1.390(3) . ?
C34 H34 0.9500 . ?
C34 C35 1.388(3) . ?
C35 C36 1.392(3) . ?
C35 C38 1.504(3) . ?
C36 H36 0.9500 . ?
C36 C37 1.385(3) . ?
C37 H37 0.9500 . ?
C39 C40 1.501(4) . ?
C40 C41 1.392(4) . ?
C40 C45 1.395(3) . ?
C41 H41 0.9500 . ?
C41 C42 1.377(4) . ?
C42 H42 0.9500 . ?
C42 C43 1.392(3) . ?
C43 C44 1.390(3) . ?
C43 C46 1.512(3) . ?
C44 H44 0.9500 . ?
C44 C45 1.390(4) . ?
C45 H45 0.9500 . ?

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 Zn1 O7 89.02(7) 1_434 . ?
O2 Zn1 O8 107.10(9) 1_434 . ?
O2 Zn1 O11 87.48(7) 1_434 1_455 ?
O6 Zn1 O2 109.89(8) . 1_434 ?
O6 Zn1 O7 92.97(7) . . ?
O6 Zn1 O8 142.96(9) . . ?
O6 Zn1 O11 95.08(7) . 1_455 ?
O8 Zn1 O7 85.64(8) . . ?
O8 Zn1 O11 88.42(8) . 1_455 ?
O11 Zn1 O7 171.91(7) 1_455 . ?
O3 S1 O4 119.66(11) . . ?
O3 S1 C17 108.02(11) . . ?
O3 S1 C20 107.96(11) . . ?
O4 S1 C17 107.75(11) . . ?
O4 S1 C20 109.06(11) . . ?
C17 S1 C20 103.15(11) . . ?
C1 O2 Zn1 135.79(16) . 1_676 ?
C38 O6 Zn1 128.49(16) . . ?
Zn1 O7 H7A 110.4 . . ?
Zn1 O7 H7B 110.5 . . ?
H7A O7 H7B 103.6 . . ?
C39 O8 Zn1 104.04(19) . . ?
C46 O11 Zn1 129.73(15) . 1_655 ?
C9 N1 C8 119.9(2) . . ?
C13 N1 C8 119.8(2) . . ?
C13 N1 C9 120.3(2) . . ?
C28 N2 C29 120.45(19) . . ?
C28 N2 C31 120.40(18) . . ?
C29 N2 C31 119.02(18) . . ?
O1 C1 O2 125.2(2) . . ?
O1 C1 C2 119.4(2) . . ?
O2 C1 C2 115.3(2) . . ?
C3 C2 C1 119.6(2) . . ?
C7 C2 C1 121.2(2) . . ?
C7 C2 C3 119.2(2) . . ?
C2 C3 H3 119.6 . . ?
C4 C3 C2 120.8(2) . . ?
C4 C3 H3 119.6 . . ?
C3 C4 H4 120.1 . . ?
C3 C4 C5 119.8(3) . . ?
C5 C4 H4 120.1 . . ?
C4 C5 C8 119.8(3) . . ?
C6 C5 C4 119.7(2) . . ?
C6 C5 C8 120.6(3) . . ?
C5 C6 H6 119.9 . . ?
C5 C6 C7 120.2(2) . . ?
C7 C6 H6 119.9 . . ?
C2 C7 C6 120.4(3) . . ?
C2 C7 H7 119.8 . . ?
C6 C7 H7 119.8 . . ?
N1 C8 C5 111.0(2) . . ?
N1 C8 H8A 109.4 . . ?
N1 C8 H8B 109.4 . . ?
C5 C8 H8A 109.4 . . ?
C5 C8 H8B 109.4 . . ?
H8A C8 H8B 108.0 . . ?
N1 C9 H9 119.5 . . ?
N1 C9 C10 121.1(2) . . ?
C10 C9 H9 119.5 . . ?
C9 C10 H10 119.9 . . ?
C9 C10 C11 120.1(2) . . ?
C11 C10 H10 119.9 . . ?
C10 C11 C14 121.0(2) . . ?
C12 C11 C10 116.9(2) . . ?
C12 C11 C14 122.0(2) . . ?
C11 C12 H12 119.6 . . ?
C13 C12 C11 120.9(2) . . ?
C13 C12 H12 119.6 . . ?
N1 C13 C12 120.7(2) . . ?
N1 C13 H13 119.7 . . ?
C12 C13 H13 119.7 . . ?
C15 C14 C11 120.9(2) . . ?
C19 C14 C11 121.0(2) . . ?
C19 C14 C15 118.1(2) . . ?
C14 C15 H15 119.5 . . ?
C16 C15 C14 121.0(2) . . ?
C16 C15 H15 119.5 . . ?
C15 C16 H16 120.3 . . ?
C15 C16 C17 119.3(2) . . ?
C17 C16 H16 120.3 . . ?
C16 C17 S1 119.71(18) . . ?
C18 C17 S1 119.16(19) . . ?
C18 C17 C16 121.1(2) . . ?
C17 C18 H18 120.5 . . ?
C17 C18 C19 118.9(2) . . ?
C19 C18 H18 120.5 . . ?
C14 C19 H19 119.2 . . ?
C18 C19 C14 121.5(2) . . ?
C18 C19 H19 119.2 . . ?
C21 C20 S1 120.26(18) . . ?
C25 C20 S1 118.10(18) . . ?
C25 C20 C21 121.5(2) . . ?
C20 C21 H21 120.4 . . ?
C22 C21 C20 119.2(2) . . ?
C22 C21 H21 120.4 . . ?
C21 C22 H22 119.9 . . ?
C21 C22 C23 120.1(2) . . ?
C23 C22 H22 119.9 . . ?
C22 C23 C24 119.4(2) . . ?
C22 C23 C26 121.4(2) . . ?
C24 C23 C26 119.2(2) . . ?
C23 C24 H24 119.6 . . ?
C25 C24 C23 120.7(2) . . ?
C25 C24 H24 119.6 . . ?
C20 C25 C24 118.9(2) . . ?
C20 C25 H25 120.6 . . ?
C24 C25 H25 120.6 . . ?
C27 C26 C23 122.9(2) . . ?
C30 C26 C23 119.9(2) . . ?
C30 C26 C27 117.2(2) . . ?
C26 C27 H27 119.9 . . ?
C28 C27 C26 120.3(2) . . ?
C28 C27 H27 119.9 . . ?
N2 C28 C27 120.7(2) . . ?
N2 C28 H28 119.7 . . ?
C27 C28 H28 119.7 . . ?
N2 C29 H29 119.7 . . ?
N2 C29 C30 120.7(2) . . ?
C30 C29 H29 119.7 . . ?
C26 C30 H30 119.7 . . ?
C29 C30 C26 120.6(2) . . ?
C29 C30 H30 119.7 . . ?
N2 C31 H31A 109.3 . . ?
N2 C31 H31B 109.3 . . ?
N2 C31 C32 111.68(18) . . ?
H31A C31 H31B 107.9 . . ?
C32 C31 H31A 109.3 . . ?
C32 C31 H31B 109.3 . . ?
C33 C32 C31 118.10(19) . . ?
C37 C32 C31 122.70(19) . . ?
C37 C32 C33 119.1(2) . . ?
C32 C33 H33 120.0 . . ?
C34 C33 C32 120.0(2) . . ?
C34 C33 H33 120.0 . . ?
C33 C34 H34 119.7 . . ?
C35 C34 C33 120.6(2) . . ?
C35 C34 H34 119.7 . . ?
C34 C35 C36 119.2(2) . . ?
C34 C35 C38 120.83(19) . . ?
C36 C35 C38 119.9(2) . . ?
C35 C36 H36 119.9 . . ?
C37 C36 C35 120.1(2) . . ?
C37 C36 H36 119.9 . . ?
C32 C37 H37 119.6 . . ?
C36 C37 C32 120.7(2) . . ?
C36 C37 H37 119.6 . . ?
O5 C38 O6 125.2(2) . . ?
O5 C38 C35 118.5(2) . . ?
O6 C38 C35 116.3(2) . . ?
O8 C39 C40 115.5(3) . . ?
O9 C39 O8 123.1(3) . . ?
O9 C39 C40 121.4(3) . . ?
C41 C40 C39 120.1(2) . . ?
C41 C40 C45 119.3(2) . . ?
C45 C40 C39 120.4(2) . . ?
C40 C41 H41 119.7 . . ?
C42 C41 C40 120.6(2) . . ?
C42 C41 H41 119.7 . . ?
C41 C42 H42 119.9 . . ?
C41 C42 C43 120.3(2) . . ?
C43 C42 H42 119.9 . . ?
C42 C43 C46 119.5(2) . . ?
C44 C43 C42 119.3(2) . . ?
C44 C43 C46 121.2(2) . . ?
C43 C44 H44 119.7 . . ?
C43 C44 C45 120.5(2) . . ?
C45 C44 H44 119.7 . . ?
C40 C45 H45 120.1 . . ?
C44 C45 C40 119.7(2) . . ?
C44 C45 H45 120.1 . . ?
O10 C46 O11 125.2(2) . . ?
O10 C46 C43 117.0(2) . . ?
O11 C46 C43 117.8(2) . . ?

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
Zn1 O2 C1 O1 15.5(4) 1_676 . . . ?
Zn1 O2 C1 C2 -167.37(17) 1_676 . . . ?
Zn1 O6 C38 O5 -16.6(4) . . . . ?
Zn1 O6 C38 C35 166.01(15) . . . . ?
Zn1 O8 C39 O9 -1.2(3) . . . . ?
Zn1 O8 C39 C40 177.45(16) . . . . ?
Zn1 O11 C46 O10 -105.3(3) 1_655 . . . ?
Zn1 O11 C46 C43 75.4(3) 1_655 . . . ?
S1 C17 C18 C19 175.7(2) . . . . ?
S1 C20 C21 C22 -174.16(18) . . . . ?
S1 C20 C25 C24 174.9(2) . . . . ?
O1 C1 C2 C3 -174.4(3) . . . . ?
O1 C1 C2 C7 8.6(4) . . . . ?
O2 C1 C2 C3 8.3(3) . . . . ?
O2 C1 C2 C7 -168.6(2) . . . . ?
O3 S1 C17 C16 167.48(18) . . . . ?
O3 S1 C17 C18 -10.6(2) . . . . ?
O3 S1 C20 C21 -171.31(19) . . . . ?
O3 S1 C20 C25 12.1(2) . . . . ?
O4 S1 C17 C16 36.9(2) . . . . ?
O4 S1 C17 C18 -141.2(2) . . . . ?
O4 S1 C20 C21 -39.8(2) . . . . ?
O4 S1 C20 C25 143.6(2) . . . . ?
O8 C39 C40 C41 25.4(3) . . . . ?
O8 C39 C40 C45 -150.6(2) . . . . ?
O9 C39 C40 C41 -156.0(3) . . . . ?
O9 C39 C40 C45 28.0(4) . . . . ?
N1 C9 C10 C11 1.3(4) . . . . ?
N2 C29 C30 C26 1.9(3) . . . . ?
N2 C31 C32 C33 -154.88(19) . . . . ?
N2 C31 C32 C37 28.9(3) . . . . ?
C1 C2 C3 C4 -175.1(3) . . . . ?
C1 C2 C7 C6 176.4(2) . . . . ?
C2 C3 C4 C5 -1.9(4) . . . . ?
C3 C2 C7 C6 -0.6(4) . . . . ?
C3 C4 C5 C6 0.4(4) . . . . ?
C3 C4 C5 C8 179.8(3) . . . . ?
C4 C5 C6 C7 1.0(4) . . . . ?
C4 C5 C8 N1 78.9(3) . . . . ?
C5 C6 C7 C2 -0.9(4) . . . . ?
C6 C5 C8 N1 -101.7(3) . . . . ?
C7 C2 C3 C4 2.0(4) . . . . ?
C8 N1 C9 C10 176.5(2) . . . . ?
C8 N1 C13 C12 -178.0(2) . . . . ?
C8 C5 C6 C7 -178.4(2) . . . . ?
C9 N1 C8 C5 -80.6(3) . . . . ?
C9 N1 C13 C12 -1.5(4) . . . . ?
C9 C10 C11 C12 -0.9(4) . . . . ?
C9 C10 C11 C14 -177.8(2) . . . . ?
C10 C11 C12 C13 -0.6(4) . . . . ?
C10 C11 C14 C15 -19.2(3) . . . . ?
C10 C11 C14 C19 157.9(2) . . . . ?
C11 C12 C13 N1 1.9(4) . . . . ?
C11 C14 C15 C16 174.6(2) . . . . ?
C11 C14 C19 C18 -176.0(2) . . . . ?
C12 C11 C14 C15 164.0(2) . . . . ?
C12 C11 C14 C19 -18.9(3) . . . . ?
C13 N1 C8 C5 95.9(3) . . . . ?
C13 N1 C9 C10 0.0(4) . . . . ?
C14 C11 C12 C13 176.3(2) . . . . ?
C14 C15 C16 C17 1.6(3) . . . . ?
C15 C14 C19 C18 1.2(4) . . . . ?
C15 C16 C17 S1 -177.14(18) . . . . ?
C15 C16 C17 C18 0.9(4) . . . . ?
C16 C17 C18 C19 -2.3(4) . . . . ?
C17 S1 C20 C21 74.5(2) . . . . ?
C17 S1 C20 C25 -102.1(2) . . . . ?
C17 C18 C19 C14 1.3(4) . . . . ?
C19 C14 C15 C16 -2.6(3) . . . . ?
C20 S1 C17 C16 -78.4(2) . . . . ?
C20 S1 C17 C18 103.6(2) . . . . ?
C20 C21 C22 C23 0.2(4) . . . . ?
C21 C20 C25 C24 -1.6(4) . . . . ?
C21 C22 C23 C24 -3.2(4) . . . . ?
C21 C22 C23 C26 174.9(2) . . . . ?
C22 C23 C24 C25 3.8(4) . . . . ?
C22 C23 C26 C27 30.5(3) . . . . ?
C22 C23 C26 C30 -148.5(2) . . . . ?
C23 C24 C25 C20 -1.5(4) . . . . ?
C23 C26 C27 C28 176.9(2) . . . . ?
C23 C26 C30 C29 -178.9(2) . . . . ?
C24 C23 C26 C27 -151.4(2) . . . . ?
C24 C23 C26 C30 29.5(3) . . . . ?
C25 C20 C21 C22 2.3(4) . . . . ?
C26 C23 C24 C25 -174.2(2) . . . . ?
C26 C27 C28 N2 2.3(3) . . . . ?
C27 C26 C30 C29 2.0(3) . . . . ?
C28 N2 C29 C30 -3.8(3) . . . . ?
C28 N2 C31 C32 87.7(2) . . . . ?
C29 N2 C28 C27 1.7(3) . . . . ?
C29 N2 C31 C32 -88.1(2) . . . . ?
C30 C26 C27 C28 -4.0(3) . . . . ?
C31 N2 C28 C27 -174.0(2) . . . . ?
C31 N2 C29 C30 172.0(2) . . . . ?
C31 C32 C33 C34 -174.1(2) . . . . ?
C31 C32 C37 C36 172.4(2) . . . . ?
C32 C33 C34 C35 1.4(3) . . . . ?
C33 C32 C37 C36 -3.7(3) . . . . ?
C33 C34 C35 C36 -3.6(3) . . . . ?
C33 C34 C35 C38 174.1(2) . . . . ?
C34 C35 C36 C37 2.2(3) . . . . ?
C34 C35 C38 O5 -153.2(2) . . . . ?
C34 C35 C38 O6 24.4(3) . . . . ?
C35 C36 C37 C32 1.5(4) . . . . ?
C36 C35 C38 O5 24.5(3) . . . . ?
C36 C35 C38 O6 -158.0(2) . . . . ?
C37 C32 C33 C34 2.3(3) . . . . ?
C38 C35 C36 C37 -175.5(2) . . . . ?
C39 C40 C41 C42 -173.7(2) . . . . ?
C39 C40 C45 C44 171.8(2) . . . . ?
C40 C41 C42 C43 1.7(4) . . . . ?
C41 C40 C45 C44 -4.2(3) . . . . ?
C41 C42 C43 C44 -3.7(3) . . . . ?
C41 C42 C43 C46 176.9(2) . . . . ?
C42 C43 C44 C45 1.7(3) . . . . ?
C42 C43 C46 O10 14.2(3) . . . . ?
C42 C43 C46 O11 -166.5(2) . . . . ?
C43 C44 C45 C40 2.2(3) . . . . ?
C44 C43 C46 O10 -165.2(2) . . . . ?
C44 C43 C46 O11 14.2(3) . . . . ?
C45 C40 C41 C42 2.3(3) . . . . ?
C46 C43 C44 C45 -178.9(2) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.055 0.092 0.345 30.2 9.6 ?
2 -0.055 -0.092 0.655 30.2 9.4 ?
3 -0.991 0.500 0.000 178.3 48.0 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
;
_oxdiff_exptl_absorpt_empirical_full_max 1.000
_oxdiff_exptl_absorpt_empirical_full_min 1.000
####################################################################### 
# 
# 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_hy_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2515091'
loop_
_audit_author_name
_audit_author_address
'Chenran Zhang'
;Zhengzhou University
China
;
_audit_update_record             
;
2025-12-11 deposited with the CCDC.	2026-05-01 downloaded from the CCDC.
;
_audit_creation_date             2025-12-06
_audit_creation_method           
;
Olex2 1.5
(compiled 2025.07.13 svn.rb7424aed for OlexSys, GUI svn.r7314)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C43 H30 Cd N2 O10 S'
_chemical_formula_sum            'C43 H30 Cd N2 O10 S'
_chemical_formula_weight         879.15
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.1185 4.6533 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 '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                   9.22150(10)
_cell_length_b                   13.5848(2)
_cell_length_c                   17.1714(3)
_cell_angle_alpha                93.4060(10)
_cell_angle_beta                 95.0740(10)
_cell_angle_gamma                105.8870(10)
_cell_volume                     2052.96(5)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    22488
_cell_measurement_temperature    200.00(10)
_cell_measurement_theta_max      77.7910
_cell_measurement_theta_min      3.3500
_shelx_estimated_absorpt_T_max   0.990
_shelx_estimated_absorpt_T_min   0.950
_exptl_absorpt_coefficient_mu    5.235
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.29656
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.92a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'light yellow'
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.422
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             892
_exptl_crystal_size_max          0.01
_exptl_crystal_size_mid          0.002
_exptl_crystal_size_min          0.002
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0519
_diffrn_reflns_av_unetI/netI     0.0329
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.935
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            25235
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.935
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         78.146
_diffrn_reflns_theta_min         2.593
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      200.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.935
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     82.00 111.00   0.50    0.05    --  106.74-125.00-180.00   58
  2  ω     54.00  80.00   0.50    0.05    --  106.74-125.00-180.00   52
  3  ω     38.00  92.00   0.50    0.05    --  106.74-125.00-150.00  108
  4  ω     63.00 111.00   0.50    0.05    --  106.74-125.00   0.00   96
  5  ω     38.00  71.00   0.50    0.05    --  106.74 -99.00  60.00   66
  6  ω     76.00 105.00   0.50    0.05    --  106.74 -99.00  60.00   58
  7  ω     76.00 101.00   0.50    0.05    --  106.74 -99.00  90.00   50
  8  ω     37.00  62.00   0.50    0.05    --  106.74 -99.00  90.00   50
  9  ω    -21.00  68.00   0.50    0.05    --   45.20 -96.00-139.00  178
 10  ω     61.00  96.00   0.50    0.05    --  106.74 -96.00-139.00   70
 11  ω     53.00 102.00   0.50    0.05    --  106.74 -77.00-120.00   98
 12  ω     38.00  63.00   0.50    0.05    --  106.74 -57.00-180.00   50
 13  ω     37.00  63.00   0.50    0.05    --  106.74 -57.00-150.00   52
 14  ω    -14.00  36.00   0.50    0.05    --   45.20 -38.00 -30.00  100
 15  ω     34.00  59.00   0.50    0.05    --  106.74 -57.00  60.00   50
 16  ω     38.00  63.00   0.50    0.05    --  106.74 -57.00  30.00   50
 17  ω     36.00  62.00   0.50    0.05    --  106.74 -57.00   0.00   52
 18  ω    106.00 161.00   0.50    0.05    --  106.74  19.00 -60.00  110
 19  ω     94.00 150.00   0.50    0.05    --  106.74  19.00-120.00  112
 20  ω     84.00 162.00   0.50    0.05    --  106.74  96.00 -30.00  156
 21  ω     94.00 170.00   0.50    0.05    --  106.74  38.00 120.00  152
 22  ω    -17.00  19.00   0.50    0.05    --  -45.20  19.00-120.00   72
 23  ω    -56.00   9.00   0.50    0.05    --  -45.20  57.00-150.00  130
 24  ω    -29.00  30.00   0.50    0.05    --  -45.20  19.00 -30.00  118
 25  ω   -108.00 -24.00   0.50    0.05    --  -97.00  77.00 150.00  168
 26  ω   -124.00 -66.00   0.50    0.05    --  -97.00 142.00 162.96  116
 27  ω    -58.00 -32.00   0.50    0.05    --  -97.00 142.00 162.96   52
 28  ω    -63.00 -32.00   0.50    0.05    --  -97.00 125.00   0.00   62
 29  ω   -102.00 -74.00   0.50    0.05    --  -97.00  96.00 -30.00   56
 30  ω   -112.00 -72.00   0.50    0.05    --  -97.00 125.00   0.00   80
 31  ω   -112.00 -48.00   0.50    0.05    --  -97.00 125.00 -30.00  128
 32  ω    -69.00   6.00   0.50    0.05    --  -45.20  96.00 -30.00  150
 33  ω   -112.00 -73.00   0.50    0.05    --  -97.00 125.00-150.00   78
 34  ω   -169.00 -87.00   0.50    0.05    --  -97.00 -57.00 -60.00  164
 35  ω   -162.00 -82.00   0.50    0.05    --  -97.00 -57.00 -90.00  160
 36  ω   -104.00 -74.00   0.50    0.05    --  -97.00 -77.00-180.00   60
 37  ω   -164.00-120.00   0.50    0.05    --  -97.00 -77.00-180.00   88
 38  ω   -167.00 -91.00   0.50    0.05    --  -97.00 -99.00-150.00  152
 39  ω   -161.00-117.00   0.50    0.05    --  -97.00 -96.00-139.00   88
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'ROD, Synergy Custom system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0876723000
_diffrn_orient_matrix_UB_12      0.1148942000
_diffrn_orient_matrix_UB_13      0.0073920000
_diffrn_orient_matrix_UB_21      0.0421327000
_diffrn_orient_matrix_UB_22      -0.0109272000
_diffrn_orient_matrix_UB_23      -0.0842887000
_diffrn_orient_matrix_UB_31      -0.1451634000
_diffrn_orient_matrix_UB_32      0.0262423000
_diffrn_orient_matrix_UB_33      -0.0318688000
_diffrn_oxdiff_ac3_digest_hkl    41c499d63effc449a7157b4c9a75133d4c6a8a
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7988
_reflns_number_total             8226
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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 1.171.42.92a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.92a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.92a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         1.632
_refine_diff_density_min         -0.989
_refine_diff_density_rms         0.095
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     514
_refine_ls_number_reflns         8226
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0413
_refine_ls_R_factor_gt           0.0406
_refine_ls_restrained_S_all      1.035
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0865P)²+1.0526P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1170
_refine_ls_wR_factor_ref         0.1176
_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:
 C8(H8A,H8B), C31(H31A,H31B)
2.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C6(H6), C7(H7), C9(H9), C10(H10), C12(H12), C13(H13),
 C15(H15), C16(H16), C18(H18), C19(H19), C21(H21), C22(H22), C24(H24), C25(H25),
  C27(H27), C28(H28), C29(H29), C30(H30), C33(H33), C34(H34), C36(H36),
 C37(H37), C42(H42), C43(H43)
;
_atom_sites_solution_hydrogens   geom
_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 0.74593(2) 1.27926(2) 0.76289(2) 0.02851(8) Uani 1 1 d . . . . .
S1 S 0.46826(7) 0.28777(5) 0.31824(4) 0.03183(14) Uani 1 1 d . . . . .
O1 O 0.6034(3) 1.15088(16) 0.81644(13) 0.0430(5) Uani 1 1 d . . . . .
O2 O 0.6468(3) 1.03946(18) 0.89779(15) 0.0555(6) Uani 1 1 d . . . . .
O3 O 0.5421(2) 0.23318(17) 0.37023(12) 0.0403(4) Uani 1 1 d . . . . .
O4 O 0.5539(2) 0.35379(17) 0.26596(12) 0.0407(5) Uani 1 1 d . . . . .
O5 O -0.2234(3) -0.59248(19) -0.13597(17) 0.0564(6) Uani 1 1 d . . . . .
O6 O -0.4411(3) -0.62077(18) -0.20775(13) 0.0540(6) Uani 1 1 d . . . . .
O7 O 0.9973(3) 1.28072(19) 0.80814(14) 0.0503(5) Uani 1 1 d . . . . .
O8 O 0.9651(3) 1.3854(2) 0.71756(16) 0.0552(6) Uani 1 1 d . . . . .
O9 O 0.7792(2) 1.15346(18) 0.65694(13) 0.0430(5) Uani 1 1 d . . . . .
O10 O 0.5937(2) 1.22599(15) 0.64442(11) 0.0338(4) Uani 1 1 d . . . . .
N1 N 0.0981(3) 0.68308(19) 0.62216(15) 0.0367(5) Uani 1 1 d . . . . .
N2 N -0.3396(2) -0.15770(17) 0.06821(13) 0.0290(4) Uani 1 1 d . . . . .
C1 C 0.5760(3) 1.0624(2) 0.84022(16) 0.0332(5) Uani 1 1 d . . . . .
C2 C 0.4422(3) 0.9814(2) 0.79716(16) 0.0322(5) Uani 1 1 d . . . . .
C3 C 0.3843(4) 0.8881(2) 0.82747(19) 0.0411(6) Uani 1 1 d . . . . .
H3 H 0.431854 0.873730 0.875139 0.049 Uiso 1 1 calc R U . . .
C4 C 0.2585(3) 0.8156(2) 0.7894(2) 0.0430(7) Uani 1 1 d . . . . .
H4 H 0.219621 0.752345 0.811253 0.052 Uiso 1 1 calc R U . . .
C5 C 0.1890(3) 0.8349(2) 0.71952(18) 0.0369(6) Uani 1 1 d . . . . .
C6 C 0.2468(3) 0.9272(2) 0.68817(17) 0.0398(6) Uani 1 1 d . . . . .
H6 H 0.200061 0.940788 0.639984 0.048 Uiso 1 1 calc R U . . .
C7 C 0.3732(3) 1.0005(2) 0.72698(17) 0.0366(6) Uani 1 1 d . . . . .
H7 H 0.412244 1.063852 0.705179 0.044 Uiso 1 1 calc R U . . .
C8 C 0.0524(3) 0.7550(2) 0.6777(2) 0.0450(7) Uani 1 1 d . . . . .
H8A H -0.006208 0.715474 0.716873 0.054 Uiso 1 1 calc R U . . .
H8B H -0.014054 0.789524 0.648382 0.054 Uiso 1 1 calc R U . . .
C9 C 0.1208(4) 0.7067(2) 0.54835(19) 0.0421(6) Uani 1 1 d . . . . .
H9 H 0.102272 0.767666 0.530884 0.050 Uiso 1 1 calc R U . . .
C10 C 0.1707(4) 0.6434(2) 0.49778(18) 0.0398(6) Uani 1 1 d . . . . .
H10 H 0.184813 0.660645 0.445620 0.048 Uiso 1 1 calc R U . . .
C11 C 0.2006(3) 0.5543(2) 0.52271(15) 0.0301(5) Uani 1 1 d . . . . .
C12 C 0.1709(3) 0.5315(2) 0.59897(16) 0.0373(6) Uani 1 1 d . . . . .
H12 H 0.185732 0.470173 0.617700 0.045 Uiso 1 1 calc R U . . .
C13 C 0.1205(3) 0.5964(2) 0.64734(17) 0.0390(6) Uani 1 1 d . . . . .
H13 H 0.101350 0.579650 0.699090 0.047 Uiso 1 1 calc R U . . .
C14 C 0.2603(3) 0.4866(2) 0.47116(15) 0.0301(5) Uani 1 1 d . . . . .
C15 C 0.3056(5) 0.5154(3) 0.3992(2) 0.0577(10) Uani 1 1 d . . . . .
H15 H 0.295315 0.578599 0.381920 0.069 Uiso 1 1 calc R U . . .
C16 C 0.3657(5) 0.4540(3) 0.3518(2) 0.0557(9) Uani 1 1 d . . . . .
H16 H 0.394756 0.474512 0.302178 0.067 Uiso 1 1 calc R U . . .
C17 C 0.3832(3) 0.3637(2) 0.37663(15) 0.0311(5) Uani 1 1 d . . . . .
C18 C 0.3392(5) 0.3331(3) 0.4473(2) 0.0550(9) Uani 1 1 d . . . . .
H18 H 0.350422 0.269984 0.464282 0.066 Uiso 1 1 calc R U . . .
C19 C 0.2780(5) 0.3946(3) 0.4943(2) 0.0542(9) Uani 1 1 d . . . . .
H19 H 0.247577 0.372953 0.543405 0.065 Uiso 1 1 calc R U . . .
C20 C 0.3136(3) 0.1974(2) 0.26262(15) 0.0293(5) Uani 1 1 d . . . . .
C21 C 0.2363(3) 0.2271(2) 0.19870(16) 0.0333(5) Uani 1 1 d . . . . .
H21 H 0.269915 0.294749 0.182919 0.040 Uiso 1 1 calc R U . . .
C22 C 0.1101(3) 0.1567(2) 0.15865(16) 0.0331(5) Uani 1 1 d . . . . .
H22 H 0.056936 0.176258 0.115024 0.040 Uiso 1 1 calc R U . . .
C23 C 0.0600(3) 0.0572(2) 0.18159(14) 0.0274(5) Uani 1 1 d . . . . .
C24 C 0.1423(3) 0.0281(2) 0.24349(17) 0.0351(6) Uani 1 1 d . . . . .
H24 H 0.111892 -0.040490 0.257733 0.042 Uiso 1 1 calc R U . . .
C25 C 0.2680(3) 0.0979(2) 0.28462(17) 0.0352(6) Uani 1 1 d . . . . .
H25 H 0.322587 0.077876 0.327497 0.042 Uiso 1 1 calc R U . . .
C26 C -0.0795(3) -0.01734(19) 0.14168(14) 0.0270(5) Uani 1 1 d . . . . .
C27 C -0.1400(3) -0.0063(2) 0.06612(15) 0.0312(5) Uani 1 1 d . . . . .
H27 H -0.091675 0.050689 0.039202 0.037 Uiso 1 1 calc R U . . .
C28 C -0.2684(3) -0.0772(2) 0.03063(15) 0.0321(5) Uani 1 1 d . . . . .
H28 H -0.307514 -0.069429 -0.021000 0.038 Uiso 1 1 calc R U . . .
C29 C -0.2864(3) -0.1705(2) 0.14154(15) 0.0318(5) Uani 1 1 d . . . . .
H29 H -0.338165 -0.227610 0.167412 0.038 Uiso 1 1 calc R U . . .
C30 C -0.1578(3) -0.1013(2) 0.17894(15) 0.0304(5) Uani 1 1 d . . . . .
H30 H -0.121688 -0.110742 0.230728 0.037 Uiso 1 1 calc R U . . .
C31 C -0.4747(3) -0.2356(2) 0.02807(17) 0.0337(5) Uani 1 1 d . . . . .
H31A H -0.532421 -0.201499 -0.007448 0.040 Uiso 1 1 calc R U . . .
H31B H -0.541167 -0.266212 0.067731 0.040 Uiso 1 1 calc R U . . .
C32 C -0.4342(3) -0.3205(2) -0.01913(15) 0.0296(5) Uani 1 1 d . . . . .
C33 C -0.5445(3) -0.3814(2) -0.07600(17) 0.0380(6) Uani 1 1 d . . . . .
H33 H -0.639312 -0.366969 -0.085654 0.046 Uiso 1 1 calc R U . . .
C34 C -0.5165(3) -0.4624(2) -0.11832(17) 0.0388(6) Uani 1 1 d . . . . .
H34 H -0.592618 -0.503717 -0.156785 0.047 Uiso 1 1 calc R U . . .
C35 C -0.3787(3) -0.4841(2) -0.10536(16) 0.0344(6) Uani 1 1 d . . . . .
C36 C -0.2689(3) -0.4233(2) -0.04922(18) 0.0384(6) Uani 1 1 d . . . . .
H36 H -0.173900 -0.437585 -0.040004 0.046 Uiso 1 1 calc R U . . .
C37 C -0.2959(3) -0.3418(2) -0.00629(17) 0.0364(6) Uani 1 1 d . . . . .
H37 H -0.219405 -0.300413 0.032013 0.044 Uiso 1 1 calc R U . . .
C38 C -0.3469(4) -0.5712(2) -0.15267(17) 0.0386(6) Uani 1 1 d . . . . .
C39 C 1.0480(4) 1.3497(3) 0.7638(2) 0.0481(7) Uani 1 1 d . . . . .
C40 C 0.6555(3) 1.1583(2) 0.62258(15) 0.0312(5) Uani 1 1 d . . . . .
C41 C 0.5756(3) 1.0779(2) 0.55777(14) 0.0286(5) Uani 1 1 d . . . . .
C42 C 0.4270(3) 1.0699(2) 0.52783(16) 0.0340(6) Uani 1 1 d . . . . .
H42 H 0.376994 1.117563 0.546644 0.041 Uiso 1 1 calc R U . . .
C43 C 0.3528(3) 0.9922(2) 0.47069(15) 0.0326(5) Uani 1 1 d . . . . .
H43 H 0.251280 0.986686 0.450560 0.039 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 2.183(2) . ?
Cd1 O5 2.327(2) 1_676 ?
Cd1 O6 2.536(3) 1_676 ?
Cd1 O7 2.373(2) . ?
Cd1 O8 2.363(2) . ?
Cd1 O9 2.518(2) . ?
Cd1 O10 2.3229(18) . ?
Cd1 C39 2.685(3) . ?
S1 O3 1.435(2) . ?
S1 O4 1.438(2) . ?
S1 C17 1.773(3) . ?
S1 C20 1.765(3) . ?
O1 C1 1.259(3) . ?
O2 C1 1.239(4) . ?
O5 C38 1.263(4) . ?
O6 C38 1.250(4) . ?
O7 C39 1.259(4) . ?
O8 C39 1.261(4) . ?
O9 C40 1.258(4) . ?
O10 C40 1.263(3) . ?
N1 C8 1.493(4) . ?
N1 C9 1.346(4) . ?
N1 C13 1.339(4) . ?
N2 C28 1.345(3) . ?
N2 C29 1.349(3) . ?
N2 C31 1.479(3) . ?
C1 C2 1.510(4) . ?
C2 C3 1.385(4) . ?
C2 C7 1.385(4) . ?
C3 H3 0.9500 . ?
C3 C4 1.380(4) . ?
C4 H4 0.9500 . ?
C4 C5 1.383(5) . ?
C5 C6 1.383(4) . ?
C5 C8 1.510(4) . ?
C6 H6 0.9500 . ?
C6 C7 1.394(4) . ?
C7 H7 0.9500 . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 H9 0.9500 . ?
C9 C10 1.380(4) . ?
C10 H10 0.9500 . ?
C10 C11 1.396(4) . ?
C11 C12 1.397(4) . ?
C11 C14 1.483(4) . ?
C12 H12 0.9500 . ?
C12 C13 1.374(4) . ?
C13 H13 0.9500 . ?
C14 C15 1.384(4) . ?
C14 C19 1.380(4) . ?
C15 H15 0.9500 . ?
C15 C16 1.385(5) . ?
C16 H16 0.9500 . ?
C16 C17 1.368(4) . ?
C17 C18 1.366(4) . ?
C18 H18 0.9500 . ?
C18 C19 1.388(5) . ?
C19 H19 0.9500 . ?
C20 C21 1.396(4) . ?
C20 C25 1.387(4) . ?
C21 H21 0.9500 . ?
C21 C22 1.383(4) . ?
C22 H22 0.9500 . ?
C22 C23 1.397(4) . ?
C23 C24 1.390(4) . ?
C23 C26 1.483(4) . ?
C24 H24 0.9500 . ?
C24 C25 1.384(4) . ?
C25 H25 0.9500 . ?
C26 C27 1.399(4) . ?
C26 C30 1.396(4) . ?
C27 H27 0.9500 . ?
C27 C28 1.371(4) . ?
C28 H28 0.9500 . ?
C29 H29 0.9500 . ?
C29 C30 1.373(4) . ?
C30 H30 0.9500 . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C31 C32 1.519(4) . ?
C32 C33 1.393(4) . ?
C32 C37 1.385(4) . ?
C33 H33 0.9500 . ?
C33 C34 1.378(4) . ?
C34 H34 0.9500 . ?
C34 C35 1.384(4) . ?
C35 C36 1.383(4) . ?
C35 C38 1.505(4) . ?
C36 H36 0.9500 . ?
C36 C37 1.385(4) . ?
C37 H37 0.9500 . ?
C40 C41 1.498(4) . ?
C41 C42 1.393(4) . ?
C41 C43 1.388(4) 2_676 ?
C42 H42 0.9500 . ?
C42 C43 1.381(4) . ?
C43 H43 0.9500 . ?

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 O5 98.92(9) . 1_676 ?
O1 Cd1 O6 87.88(9) . 1_676 ?
O1 Cd1 O7 104.21(9) . . ?
O1 Cd1 O8 159.05(10) . . ?
O1 Cd1 O9 88.92(8) . . ?
O1 Cd1 O10 89.86(8) . . ?
O1 Cd1 C39 131.96(10) . . ?
O5 Cd1 O6 53.23(9) 1_676 1_676 ?
O5 Cd1 O7 85.08(9) 1_676 . ?
O5 Cd1 O8 86.90(10) 1_676 . ?
O5 Cd1 O9 166.63(8) 1_676 . ?
O5 Cd1 C39 84.96(10) 1_676 . ?
O6 Cd1 C39 128.46(10) 1_676 . ?
O7 Cd1 O6 138.13(8) . 1_676 ?
O7 Cd1 O9 82.50(8) . . ?
O7 Cd1 C39 27.97(10) . . ?
O8 Cd1 O6 111.34(9) . 1_676 ?
O8 Cd1 O7 55.98(9) . . ?
O8 Cd1 O9 82.08(9) . . ?
O8 Cd1 C39 28.02(10) . . ?
O9 Cd1 O6 138.50(7) . 1_676 ?
O9 Cd1 C39 81.76(9) . . ?
O10 Cd1 O5 136.38(8) . 1_676 ?
O10 Cd1 O6 84.83(7) . 1_676 ?
O10 Cd1 O7 134.04(8) . . ?
O10 Cd1 O8 99.80(8) . . ?
O10 Cd1 O9 53.79(7) . . ?
O10 Cd1 C39 119.75(9) . . ?
O3 S1 C17 107.48(13) . . ?
O3 S1 C20 107.95(13) . . ?
O4 S1 O3 119.98(13) . . ?
O4 S1 C17 107.25(13) . . ?
O4 S1 C20 108.76(12) . . ?
C20 S1 C17 104.34(12) . . ?
C1 O1 Cd1 152.0(2) . . ?
C38 O5 Cd1 97.6(2) . 1_434 ?
C38 O6 Cd1 88.1(2) . 1_434 ?
C39 O7 Cd1 89.90(19) . . ?
C39 O8 Cd1 90.3(2) . . ?
C40 O9 Cd1 87.30(16) . . ?
C40 O10 Cd1 96.21(16) . . ?
C9 N1 C8 120.2(3) . . ?
C13 N1 C8 119.2(3) . . ?
C13 N1 C9 120.5(3) . . ?
C28 N2 C29 120.8(2) . . ?
C28 N2 C31 120.0(2) . . ?
C29 N2 C31 119.1(2) . . ?
O1 C1 C2 116.7(3) . . ?
O2 C1 O1 124.5(3) . . ?
O2 C1 C2 118.8(2) . . ?
C3 C2 C1 121.1(3) . . ?
C7 C2 C1 120.0(2) . . ?
C7 C2 C3 118.9(3) . . ?
C2 C3 H3 119.5 . . ?
C4 C3 C2 120.9(3) . . ?
C4 C3 H3 119.5 . . ?
C3 C4 H4 119.9 . . ?
C3 C4 C5 120.2(3) . . ?
C5 C4 H4 119.9 . . ?
C4 C5 C8 120.0(3) . . ?
C6 C5 C4 119.4(3) . . ?
C6 C5 C8 120.6(3) . . ?
C5 C6 H6 119.9 . . ?
C5 C6 C7 120.3(3) . . ?
C7 C6 H6 119.9 . . ?
C2 C7 C6 120.3(3) . . ?
C2 C7 H7 119.9 . . ?
C6 C7 H7 119.9 . . ?
N1 C8 C5 111.3(2) . . ?
N1 C8 H8A 109.4 . . ?
N1 C8 H8B 109.4 . . ?
C5 C8 H8A 109.4 . . ?
C5 C8 H8B 109.4 . . ?
H8A C8 H8B 108.0 . . ?
N1 C9 H9 119.6 . . ?
N1 C9 C10 120.7(3) . . ?
C10 C9 H9 119.6 . . ?
C9 C10 H10 119.8 . . ?
C9 C10 C11 120.5(3) . . ?
C11 C10 H10 119.8 . . ?
C10 C11 C14 122.1(2) . . ?
C12 C11 C10 116.6(3) . . ?
C12 C11 C14 121.3(2) . . ?
C11 C12 H12 119.5 . . ?
C13 C12 C11 121.0(3) . . ?
C13 C12 H12 119.5 . . ?
N1 C13 C12 120.6(3) . . ?
N1 C13 H13 119.7 . . ?
C12 C13 H13 119.7 . . ?
C15 C14 C11 121.0(3) . . ?
C19 C14 C11 121.4(2) . . ?
C19 C14 C15 117.6(3) . . ?
C14 C15 H15 119.4 . . ?
C16 C15 C14 121.2(3) . . ?
C16 C15 H15 119.4 . . ?
C15 C16 H16 120.1 . . ?
C17 C16 C15 119.8(3) . . ?
C17 C16 H16 120.1 . . ?
C16 C17 S1 119.9(2) . . ?
C18 C17 S1 119.8(2) . . ?
C18 C17 C16 120.3(3) . . ?
C17 C18 H18 120.2 . . ?
C17 C18 C19 119.7(3) . . ?
C19 C18 H18 120.2 . . ?
C14 C19 C18 121.4(3) . . ?
C14 C19 H19 119.3 . . ?
C18 C19 H19 119.3 . . ?
C21 C20 S1 120.0(2) . . ?
C25 C20 S1 119.1(2) . . ?
C25 C20 C21 120.8(3) . . ?
C20 C21 H21 120.5 . . ?
C22 C21 C20 119.1(3) . . ?
C22 C21 H21 120.5 . . ?
C21 C22 H22 119.6 . . ?
C21 C22 C23 120.8(3) . . ?
C23 C22 H22 119.6 . . ?
C22 C23 C26 121.2(2) . . ?
C24 C23 C22 119.1(2) . . ?
C24 C23 C26 119.6(2) . . ?
C23 C24 H24 119.6 . . ?
C25 C24 C23 120.8(3) . . ?
C25 C24 H24 119.6 . . ?
C20 C25 H25 120.3 . . ?
C24 C25 C20 119.4(2) . . ?
C24 C25 H25 120.3 . . ?
C27 C26 C23 122.0(2) . . ?
C30 C26 C23 120.9(2) . . ?
C30 C26 C27 117.0(2) . . ?
C26 C27 H27 119.7 . . ?
C28 C27 C26 120.5(2) . . ?
C28 C27 H27 119.7 . . ?
N2 C28 C27 120.6(2) . . ?
N2 C28 H28 119.7 . . ?
C27 C28 H28 119.7 . . ?
N2 C29 H29 119.9 . . ?
N2 C29 C30 120.3(2) . . ?
C30 C29 H29 119.9 . . ?
C26 C30 H30 119.6 . . ?
C29 C30 C26 120.7(2) . . ?
C29 C30 H30 119.6 . . ?
N2 C31 H31A 109.1 . . ?
N2 C31 H31B 109.1 . . ?
N2 C31 C32 112.6(2) . . ?
H31A C31 H31B 107.8 . . ?
C32 C31 H31A 109.1 . . ?
C32 C31 H31B 109.1 . . ?
C33 C32 C31 117.6(2) . . ?
C37 C32 C31 123.1(2) . . ?
C37 C32 C33 119.2(2) . . ?
C32 C33 H33 119.9 . . ?
C34 C33 C32 120.2(3) . . ?
C34 C33 H33 119.9 . . ?
C33 C34 H34 119.7 . . ?
C33 C34 C35 120.7(3) . . ?
C35 C34 H34 119.7 . . ?
C34 C35 C38 120.7(3) . . ?
C36 C35 C34 119.1(3) . . ?
C36 C35 C38 120.2(3) . . ?
C35 C36 H36 119.6 . . ?
C37 C36 C35 120.7(3) . . ?
C37 C36 H36 119.6 . . ?
C32 C37 H37 120.0 . . ?
C36 C37 C32 120.1(3) . . ?
C36 C37 H37 120.0 . . ?
O5 C38 C35 118.8(3) . . ?
O6 C38 O5 121.0(3) . . ?
O6 C38 C35 120.2(3) . . ?
O7 C39 Cd1 62.13(17) . . ?
O7 C39 O8 123.8(3) . . ?
O8 C39 Cd1 61.67(17) . . ?
O9 C40 O10 121.3(2) . . ?
O9 C40 C41 119.0(2) . . ?
O10 C40 C41 119.6(2) . . ?
C42 C41 C40 120.5(2) . . ?
C43 C41 C40 120.1(2) 2_676 . ?
C43 C41 C42 119.4(2) 2_676 . ?
C41 C42 H42 120.2 . . ?
C43 C42 C41 119.7(3) . . ?
C43 C42 H42 120.2 . . ?
C41 C43 H43 119.5 2_676 . ?
C42 C43 C41 120.9(2) . 2_676 ?
C42 C43 H43 119.5 . . ?

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
Cd1 O1 C1 O2 68.9(5) . . . . ?
Cd1 O1 C1 C2 -114.3(4) . . . . ?
Cd1 O5 C38 O6 3.4(3) 1_434 . . . ?
Cd1 O5 C38 C35 -176.1(2) 1_434 . . . ?
Cd1 O6 C38 O5 -3.1(3) 1_434 . . . ?
Cd1 O6 C38 C35 176.4(2) 1_434 . . . ?
Cd1 O7 C39 O8 -2.0(4) . . . . ?
Cd1 O8 C39 O7 2.0(4) . . . . ?
Cd1 O9 C40 O10 11.5(3) . . . . ?
Cd1 O9 C40 C41 -164.7(2) . . . . ?
Cd1 O10 C40 O9 -12.5(3) . . . . ?
Cd1 O10 C40 C41 163.6(2) . . . . ?
S1 C17 C18 C19 177.6(3) . . . . ?
S1 C20 C21 C22 -176.3(2) . . . . ?
S1 C20 C25 C24 176.9(2) . . . . ?
O1 C1 C2 C3 -167.2(3) . . . . ?
O1 C1 C2 C7 11.4(4) . . . . ?
O2 C1 C2 C3 9.7(4) . . . . ?
O2 C1 C2 C7 -171.7(3) . . . . ?
O3 S1 C17 C16 150.6(3) . . . . ?
O3 S1 C17 C18 -27.6(3) . . . . ?
O3 S1 C20 C21 -169.8(2) . . . . ?
O3 S1 C20 C25 11.9(2) . . . . ?
O4 S1 C17 C16 20.3(3) . . . . ?
O4 S1 C17 C18 -157.9(3) . . . . ?
O4 S1 C20 C21 -38.1(2) . . . . ?
O4 S1 C20 C25 143.6(2) . . . . ?
O9 C40 C41 C42 168.6(3) . . . . ?
O9 C40 C41 C43 -8.6(4) . . . 2_676 ?
O10 C40 C41 C42 -7.6(4) . . . . ?
O10 C40 C41 C43 175.2(2) . . . 2_676 ?
N1 C9 C10 C11 -0.9(5) . . . . ?
N2 C29 C30 C26 -0.5(4) . . . . ?
N2 C31 C32 C33 -162.5(2) . . . . ?
N2 C31 C32 C37 19.7(4) . . . . ?
C1 C2 C3 C4 177.6(3) . . . . ?
C1 C2 C7 C6 -178.0(3) . . . . ?
C2 C3 C4 C5 0.7(5) . . . . ?
C3 C2 C7 C6 0.6(4) . . . . ?
C3 C4 C5 C6 0.1(4) . . . . ?
C3 C4 C5 C8 179.4(3) . . . . ?
C4 C5 C6 C7 -0.5(4) . . . . ?
C4 C5 C8 N1 -89.2(3) . . . . ?
C5 C6 C7 C2 0.1(4) . . . . ?
C6 C5 C8 N1 90.1(3) . . . . ?
C7 C2 C3 C4 -1.0(4) . . . . ?
C8 N1 C9 C10 176.6(3) . . . . ?
C8 N1 C13 C12 -176.3(3) . . . . ?
C8 C5 C6 C7 -179.8(3) . . . . ?
C9 N1 C8 C5 -86.6(4) . . . . ?
C9 N1 C13 C12 1.8(4) . . . . ?
C9 C10 C11 C12 2.8(4) . . . . ?
C9 C10 C11 C14 -177.5(3) . . . . ?
C10 C11 C12 C13 -2.5(4) . . . . ?
C10 C11 C14 C15 7.6(4) . . . . ?
C10 C11 C14 C19 -174.8(3) . . . . ?
C11 C12 C13 N1 0.3(5) . . . . ?
C11 C14 C15 C16 178.0(4) . . . . ?
C11 C14 C19 C18 -177.5(4) . . . . ?
C12 C11 C14 C15 -172.6(3) . . . . ?
C12 C11 C14 C19 5.0(4) . . . . ?
C13 N1 C8 C5 91.5(3) . . . . ?
C13 N1 C9 C10 -1.5(5) . . . . ?
C14 C11 C12 C13 177.7(3) . . . . ?
C14 C15 C16 C17 -1.0(7) . . . . ?
C15 C14 C19 C18 0.1(6) . . . . ?
C15 C16 C17 S1 -177.1(3) . . . . ?
C15 C16 C17 C18 1.1(6) . . . . ?
C16 C17 C18 C19 -0.7(6) . . . . ?
C17 S1 C20 C21 76.1(2) . . . . ?
C17 S1 C20 C25 -102.2(2) . . . . ?
C17 C18 C19 C14 0.0(7) . . . . ?
C19 C14 C15 C16 0.4(6) . . . . ?
C20 S1 C17 C16 -94.9(3) . . . . ?
C20 S1 C17 C18 86.8(3) . . . . ?
C20 C21 C22 C23 0.1(4) . . . . ?
C21 C20 C25 C24 -1.4(4) . . . . ?
C21 C22 C23 C24 -2.6(4) . . . . ?
C21 C22 C23 C26 176.9(2) . . . . ?
C22 C23 C24 C25 3.2(4) . . . . ?
C22 C23 C26 C27 21.0(4) . . . . ?
C22 C23 C26 C30 -158.0(2) . . . . ?
C23 C24 C25 C20 -1.2(4) . . . . ?
C23 C26 C27 C28 179.4(2) . . . . ?
C23 C26 C30 C29 -179.6(2) . . . . ?
C24 C23 C26 C27 -159.5(2) . . . . ?
C24 C23 C26 C30 21.4(3) . . . . ?
C25 C20 C21 C22 1.9(4) . . . . ?
C26 C23 C24 C25 -176.3(2) . . . . ?
C26 C27 C28 N2 0.9(4) . . . . ?
C27 C26 C30 C29 1.3(4) . . . . ?
C28 N2 C29 C30 -0.2(4) . . . . ?
C28 N2 C31 C32 87.5(3) . . . . ?
C29 N2 C28 C27 0.0(4) . . . . ?
C29 N2 C31 C32 -90.3(3) . . . . ?
C30 C26 C27 C28 -1.6(4) . . . . ?
C31 N2 C28 C27 -177.7(2) . . . . ?
C31 N2 C29 C30 177.5(2) . . . . ?
C31 C32 C33 C34 -177.2(3) . . . . ?
C31 C32 C37 C36 177.2(3) . . . . ?
C32 C33 C34 C35 -0.4(5) . . . . ?
C33 C32 C37 C36 -0.6(4) . . . . ?
C33 C34 C35 C36 0.0(4) . . . . ?
C33 C34 C35 C38 -178.8(3) . . . . ?
C34 C35 C36 C37 0.1(4) . . . . ?
C34 C35 C38 O5 -175.8(3) . . . . ?
C34 C35 C38 O6 4.6(4) . . . . ?
C35 C36 C37 C32 0.2(5) . . . . ?
C36 C35 C38 O5 5.4(4) . . . . ?
C36 C35 C38 O6 -174.1(3) . . . . ?
C37 C32 C33 C34 0.7(4) . . . . ?
C38 C35 C36 C37 178.8(3) . . . . ?
C40 C41 C42 C43 -176.9(3) . . . . ?
C41 C42 C43 C41 -0.3(5) . . . 2_676 ?
C43 C41 C42 C43 0.3(4) 2_676 . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.000 0.500 169.2 53.1 ?
2 0.000 0.500 1.000 178.0 55.5 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_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 3.320
_oxdiff_exptl_absorpt_empirical_full_min 0.290
