# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
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data_JXUST-47
_database_code_depnum_ccdc_archive 'CCDC 2290584'
loop_
_audit_author_name
_audit_author_address
'Na Lu'
;Jiangxi University of Science and Technology
China
;
_audit_update_record             
;
2024-01-10 deposited with the CCDC.	2024-02-12 downloaded from the CCDC.
;
_audit_creation_date             2023-12-27
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelxl_version_number           2013-2
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C39 H23 Cd N7 O4 S'
_chemical_formula_sum            'C39 H23 Cd N7 O4 S'
_chemical_formula_weight         798.10
_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 0.0033 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      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                   9.4237(11)
_cell_length_b                   11.6946(13)
_cell_length_c                   16.1030(17)
_cell_angle_alpha                82.624(5)
_cell_angle_beta                 83.013(5)
_cell_angle_gamma                68.067(4)
_cell_volume                     1627.3(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    2916
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.419
_cell_measurement_theta_min      2.893
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.792
_exptl_absorpt_correction_T_max  0.854
_exptl_absorpt_correction_T_min  0.840
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.629
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             804
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.2
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   0.854
_exptl_transmission_factor_min   0.840
_diffrn_reflns_av_R_equivalents  0.1686
_diffrn_reflns_av_unetI/netI     0.2202
_diffrn_reflns_Laue_measured_fraction_full 0.948
_diffrn_reflns_Laue_measured_fraction_max 0.974
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            19016
_diffrn_reflns_point_group_measured_fraction_full 0.948
_diffrn_reflns_point_group_measured_fraction_max 0.974
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.004
_diffrn_reflns_theta_min         2.753
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.948
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3249
_reflns_number_total             5583
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_collection       'SAINT V8.38A (?, 2016)'
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_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    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         0.815
_refine_diff_density_min         -1.207
_refine_diff_density_rms         0.141
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.088
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     469
_refine_ls_number_reflns         5583
_refine_ls_number_restraints     18
_refine_ls_R_factor_all          0.1718
_refine_ls_R_factor_gt           0.1042
_refine_ls_restrained_S_all      1.090
_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)+1.6686P]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0924
_refine_ls_wR_factor_ref         0.1051
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Uiso/Uaniso restraints and constraints
C3 \\sim C2: within 2A with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(C18) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(C15) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
3.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C6(H6), C7(H7), C9(H9), C10(H10), C15(H15), C16(H16),
 C19(H19), C20(H20), C21(H21), C24(H24), C25(H25), C26(H26), C27(H27), C29(H29),
  C30(H30), C31(H31), C33(H33), C35(H35), C36(H36), C37(H37), C38(H38)
;
_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 0.37096(8) 0.51169(6) 0.10764(4) 0.02005(19) Uani 1 1 d . . . . .
N1 N 0.9083(9) 0.8608(7) 0.6000(4) 0.041(2) Uani 1 1 d . . . . .
S1 S 0.8242(4) 0.9554(2) 0.52403(17) 0.0554(10) Uani 1 1 d . . . . .
O1 O 0.4365(7) 0.5203(5) 0.2332(3) 0.0366(18) Uani 1 1 d . . . . .
C1 C 1.2687(10) 0.5659(7) 0.9448(6) 0.026(2) Uani 1 1 d . . . . .
O2 O 0.5172(7) 0.6499(5) 0.1450(3) 0.0390(18) Uani 1 1 d . . . . .
N2 N 0.7656(9) 0.8710(7) 0.4769(4) 0.040(2) Uani 1 1 d . . . . .
C2 C 1.1835(9) 0.5919(7) 0.8675(5) 0.0201(19) Uani 1 1 d . U . . .
C3 C 1.0780(9) 0.5382(7) 0.8642(5) 0.025(2) Uani 1 1 d . U . . .
H3 H 1.0596 0.4878 0.9104 0.030 Uiso 1 1 calc R . . . .
O3 O 1.2255(7) 0.5064(5) 1.0069(3) 0.0298(17) Uani 1 1 d . . . . .
N3 N 0.3645(8) 0.3151(6) 0.1469(4) 0.029(2) Uani 1 1 d . . . . .
O4 O 1.3751(6) 0.6052(5) 0.9457(3) 0.0282(16) Uani 1 1 d . . . . .
N4 N 0.3403(8) 0.1407(6) 0.1187(4) 0.030(2) Uani 1 1 d . . . . .
C4 C 0.9980(9) 0.5568(7) 0.7942(5) 0.027(2) Uani 1 1 d . . . . .
H4 H 0.9261 0.5199 0.7940 0.032 Uiso 1 1 calc R . . . .
C5 C 1.0250(10) 0.6312(7) 0.7234(5) 0.023(2) Uani 1 1 d . . . . .
N5 N 0.2076(8) 0.1285(6) 0.0135(4) 0.0274(19) Uani 1 1 d . . . . .
C6 C 1.1305(10) 0.6873(7) 0.7266(5) 0.032(3) Uani 1 1 d . . . . .
H6 H 1.1495 0.7379 0.6807 0.038 Uiso 1 1 calc R . . . .
N6 N 0.0636(8) 0.1410(6) -0.0956(4) 0.0253(19) Uani 1 1 d . . . . .
N7 N -0.1332(8) 0.3080(6) -0.1364(4) 0.028(2) Uani 1 1 d . . . . .
C7 C 1.2079(9) 0.6677(7) 0.7985(5) 0.025(2) Uani 1 1 d . . . . .
H7 H 1.2775 0.7064 0.8001 0.030 Uiso 1 1 calc R . . . .
C8 C 0.9452(10) 0.6439(8) 0.6467(5) 0.027(2) Uani 1 1 d . . . . .
C9 C 0.9114(10) 0.5482(8) 0.6280(5) 0.033(3) Uani 1 1 d . . . . .
H9 H 0.9407 0.4756 0.6636 0.040 Uiso 1 1 calc R . . . .
C00O C -0.0901(10) 0.2252(8) -0.1985(5) 0.028(2) Uani 1 1 d . . . . .
C10 C 0.8340(10) 0.5519(8) 0.5573(5) 0.035(3) Uani 1 1 d . . . . .
H10 H 0.8173 0.4812 0.5481 0.042 Uiso 1 1 calc R . . . .
C11 C 0.7830(10) 0.6533(8) 0.5024(5) 0.032(3) Uani 1 1 d . . . . .
C12 C 0.8115(10) 0.7581(8) 0.5206(5) 0.026(2) Uani 1 1 d . . . . .
C14 C 0.7049(11) 0.6524(8) 0.4274(5) 0.033(3) Uani 1 1 d . . . . .
C13 C 0.8953(10) 0.7529(8) 0.5909(5) 0.028(2) Uani 1 1 d . . . . .
C15 C 0.6039(11) 0.5895(9) 0.4371(6) 0.052(3) Uani 1 1 d . U . . .
H15 H 0.5811 0.5555 0.4901 0.062 Uiso 1 1 calc R . . . .
C16 C 0.5363(11) 0.5766(9) 0.3681(6) 0.054(3) Uani 1 1 d . . . . .
H16 H 0.4657 0.5371 0.3757 0.064 Uiso 1 1 calc R . . . .
C18 C 0.5037(10) 0.5970(8) 0.2168(6) 0.027(2) Uani 1 1 d . U . . .
C17 C 0.5734(11) 0.6217(7) 0.2895(5) 0.029(3) Uani 1 1 d . . . . .
C19 C 0.6690(9) 0.6880(7) 0.2793(5) 0.026(2) Uani 1 1 d . . . . .
H19 H 0.6906 0.7227 0.2263 0.032 Uiso 1 1 calc R . . . .
C20 C 0.7336(10) 0.7031(7) 0.3492(5) 0.028(2) Uani 1 1 d . . . . .
H20 H 0.7974 0.7486 0.3419 0.034 Uiso 1 1 calc R . . . .
C21 C 0.4656(10) 0.2339(8) 0.2876(5) 0.035(3) Uani 1 1 d . . . . .
H21 H 0.4733 0.3074 0.2986 0.042 Uiso 1 1 calc R . . . .
C22 C 0.4128(10) 0.2240(8) 0.2137(5) 0.026(2) Uani 1 1 d . . . . .
C23 C 0.4013(10) 0.1131(8) 0.1988(6) 0.027(3) Uani 1 1 d . . . . .
C24 C 0.3247(10) 0.2599(7) 0.0941(5) 0.031(3) Uani 1 1 d . . . . .
H24 H 0.2881 0.2993 0.0429 0.037 Uiso 1 1 calc R . . . .
C25 C 0.5062(10) 0.1315(8) 0.3445(5) 0.039(3) Uani 1 1 d . . . . .
H25 H 0.5435 0.1355 0.3946 0.047 Uiso 1 1 calc R . . . .
C26 C 0.4929(11) 0.0229(8) 0.3291(6) 0.047(3) Uani 1 1 d . . . . .
H26 H 0.5205 -0.0445 0.3693 0.057 Uiso 1 1 calc R . . . .
C27 C 0.4393(11) 0.0111(9) 0.2551(6) 0.052(3) Uani 1 1 d . . . . .
H27 H 0.4300 -0.0620 0.2446 0.062 Uiso 1 1 calc R . . . .
C28 C 0.3069(10) 0.0645(7) 0.0693(5) 0.028(2) Uani 1 1 d . . . . .
C29 C 0.3744(10) -0.0617(7) 0.0762(5) 0.032(3) Uani 1 1 d . . . . .
H29 H 0.4443 -0.1032 0.1160 0.039 Uiso 1 1 calc R . . . .
C30 C 0.3354(10) -0.1256(8) 0.0222(6) 0.038(3) Uani 1 1 d . . . . .
H30 H 0.3784 -0.2115 0.0255 0.045 Uiso 1 1 calc R . . . .
C31 C 0.2327(10) -0.0616(8) -0.0366(5) 0.035(3) Uani 1 1 d . . . . .
H31 H 0.2049 -0.1027 -0.0739 0.042 Uiso 1 1 calc R . . . .
C32 C 0.1727(10) 0.0649(7) -0.0381(5) 0.026(2) Uani 1 1 d . . . . .
C33 C -0.0404(10) 0.2540(8) -0.0784(5) 0.033(3) Uani 1 1 d . . . . .
H33 H -0.0444 0.2893 -0.0292 0.039 Uiso 1 1 calc R . . . .
C34 C 0.0338(10) 0.1204(8) -0.1742(5) 0.028(2) Uani 1 1 d . . . . .
C35 C 0.1037(11) 0.0241(8) -0.2240(6) 0.045(3) Uani 1 1 d . . . . .
H35 H 0.1865 -0.0458 -0.2075 0.054 Uiso 1 1 calc R . . . .
C36 C 0.0433(13) 0.0380(9) -0.2992(6) 0.065(4) Uani 1 1 d . . . . .
H36 H 0.0867 -0.0247 -0.3350 0.078 Uiso 1 1 calc R . . . .
C37 C -0.0811(13) 0.1427(9) -0.3245(6) 0.056(3) Uani 1 1 d . . . . .
H37 H -0.1193 0.1474 -0.3760 0.067 Uiso 1 1 calc R . . . .
C38 C -0.1467(10) 0.2373(8) -0.2751(5) 0.037(3) Uani 1 1 d . . . . .
H38 H -0.2275 0.3081 -0.2925 0.045 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 O1 2.210(5) . ?
Cd1 O2 2.644(5) . ?
Cd1 O3 2.268(5) 1_454 ?
Cd1 N3 2.326(7) . ?
Cd1 O4 2.386(6) 2_766 ?
Cd1 N7 2.480(7) 2_565 ?
N1 S1 1.607(6) . ?
N1 C13 1.340(9) . ?
S1 N2 1.599(6) . ?
O1 C18 1.264(9) . ?
C1 C2 1.500(9) . ?
C1 O3 1.258(9) . ?
C1 O4 1.252(9) . ?
O2 C18 1.255(9) . ?
N2 C12 1.354(9) . ?
C2 C3 1.369(9) . ?
C2 C7 1.381(9) . ?
C3 H3 0.9300 . ?
C3 C4 1.381(9) . ?
O3 Cd1 2.268(5) 1_656 ?
N3 C22 1.400(9) . ?
N3 C24 1.295(9) . ?
O4 Cd1 2.386(6) 2_766 ?
N4 C23 1.426(9) . ?
N4 C24 1.357(9) . ?
N4 C28 1.406(9) . ?
C4 H4 0.9300 . ?
C4 C5 1.400(10) . ?
C5 C6 1.389(10) . ?
C5 C8 1.486(9) . ?
N5 C28 1.323(9) . ?
N5 C32 1.327(9) . ?
C6 H6 0.9300 . ?
C6 C7 1.391(9) . ?
N6 C32 1.429(9) . ?
N6 C33 1.357(9) . ?
N6 C34 1.398(9) . ?
N7 Cd1 2.480(7) 2_565 ?
N7 C00O 1.400(9) . ?
N7 C33 1.293(9) . ?
C7 H7 0.9300 . ?
C8 C9 1.350(10) . ?
C8 C13 1.419(10) . ?
C9 H9 0.9300 . ?
C9 C10 1.412(9) . ?
C00O C34 1.392(10) . ?
C00O C38 1.373(10) . ?
C10 H10 0.9300 . ?
C10 C11 1.351(10) . ?
C11 C12 1.420(10) . ?
C11 C14 1.491(9) . ?
C12 C13 1.441(9) . ?
C14 C15 1.389(11) . ?
C14 C20 1.363(10) . ?
C15 H15 0.9300 . ?
C15 C16 1.397(10) . ?
C16 H16 0.9300 . ?
C16 C17 1.365(11) . ?
C18 C17 1.517(10) . ?
C17 C19 1.376(10) . ?
C19 H19 0.9300 . ?
C19 C20 1.402(9) . ?
C20 H20 0.9300 . ?
C21 H21 0.9300 . ?
C21 C22 1.378(9) . ?
C21 C25 1.372(10) . ?
C22 C23 1.395(10) . ?
C23 C27 1.361(10) . ?
C24 H24 0.9300 . ?
C25 H25 0.9300 . ?
C25 C26 1.378(10) . ?
C26 H26 0.9300 . ?
C26 C27 1.391(11) . ?
C27 H27 0.9300 . ?
C28 C29 1.368(10) . ?
C29 H29 0.9300 . ?
C29 C30 1.377(10) . ?
C30 H30 0.9300 . ?
C30 C31 1.376(10) . ?
C31 H31 0.9300 . ?
C31 C32 1.371(10) . ?
C33 H33 0.9300 . ?
C34 C35 1.377(10) . ?
C35 H35 0.9300 . ?
C35 C36 1.365(10) . ?
C36 H36 0.9300 . ?
C36 C37 1.399(11) . ?
C37 H37 0.9300 . ?
C37 C38 1.354(11) . ?
C38 H38 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Cd1 O2 53.59(19) . . ?
O1 Cd1 O3 159.5(2) . 1_454 ?
O1 Cd1 N3 90.9(2) . . ?
O1 Cd1 O4 95.06(19) . 2_766 ?
O1 Cd1 N7 87.9(2) . 2_565 ?
O3 Cd1 O2 139.19(18) 1_454 . ?
O3 Cd1 N3 81.7(2) 1_454 . ?
O3 Cd1 O4 102.77(19) 1_454 2_766 ?
O3 Cd1 N7 78.9(2) 1_454 2_565 ?
N3 Cd1 O2 138.20(19) . . ?
N3 Cd1 O4 82.1(2) . 2_766 ?
N3 Cd1 N7 117.7(2) . 2_565 ?
O4 Cd1 O2 80.33(17) 2_766 . ?
O4 Cd1 N7 159.96(19) 2_766 2_565 ?
N7 Cd1 O2 85.59(19) 2_565 . ?
C13 N1 S1 105.9(5) . . ?
N2 S1 N1 102.1(4) . . ?
C18 O1 Cd1 101.2(5) . . ?
O3 C1 C2 116.9(8) . . ?
O4 C1 C2 119.8(8) . . ?
O4 C1 O3 123.3(7) . . ?
C18 O2 Cd1 81.3(5) . . ?
C12 N2 S1 106.1(5) . . ?
C3 C2 C1 119.2(8) . . ?
C3 C2 C7 118.1(7) . . ?
C7 C2 C1 122.7(7) . . ?
C2 C3 H3 119.0 . . ?
C2 C3 C4 121.9(8) . . ?
C4 C3 H3 119.0 . . ?
C1 O3 Cd1 102.2(5) . 1_656 ?
C22 N3 Cd1 136.3(5) . . ?
C24 N3 Cd1 119.5(6) . . ?
C24 N3 C22 103.6(6) . . ?
C1 O4 Cd1 120.2(5) . 2_766 ?
C24 N4 C23 106.0(7) . . ?
C24 N4 C28 123.9(7) . . ?
C28 N4 C23 130.1(7) . . ?
C3 C4 H4 120.0 . . ?
C3 C4 C5 120.1(8) . . ?
C5 C4 H4 120.0 . . ?
C4 C5 C8 119.4(7) . . ?
C6 C5 C4 118.3(7) . . ?
C6 C5 C8 122.2(8) . . ?
C28 N5 C32 117.2(7) . . ?
C5 C6 H6 120.0 . . ?
C5 C6 C7 120.1(8) . . ?
C7 C6 H6 120.0 . . ?
C33 N6 C32 122.6(7) . . ?
C33 N6 C34 106.1(7) . . ?
C34 N6 C32 131.3(7) . . ?
C00O N7 Cd1 131.9(5) . 2_565 ?
C33 N7 Cd1 120.6(6) . 2_565 ?
C33 N7 C00O 105.2(7) . . ?
C2 C7 C6 121.4(8) . . ?
C2 C7 H7 119.3 . . ?
C6 C7 H7 119.3 . . ?
C9 C8 C5 119.6(8) . . ?
C9 C8 C13 115.6(7) . . ?
C13 C8 C5 124.7(7) . . ?
C8 C9 H9 118.1 . . ?
C8 C9 C10 123.8(8) . . ?
C10 C9 H9 118.1 . . ?
C34 C00O N7 109.4(7) . . ?
C38 C00O N7 130.0(8) . . ?
C38 C00O C34 120.6(8) . . ?
C9 C10 H10 118.4 . . ?
C11 C10 C9 123.2(8) . . ?
C11 C10 H10 118.4 . . ?
C10 C11 C12 115.4(7) . . ?
C10 C11 C14 121.5(8) . . ?
C12 C11 C14 123.1(8) . . ?
N2 C12 C11 126.1(7) . . ?
N2 C12 C13 112.5(7) . . ?
C11 C12 C13 121.4(8) . . ?
C15 C14 C11 117.8(8) . . ?
C20 C14 C11 123.9(9) . . ?
C20 C14 C15 118.1(8) . . ?
N1 C13 C8 125.8(7) . . ?
N1 C13 C12 113.4(7) . . ?
C8 C13 C12 120.5(7) . . ?
C14 C15 H15 119.6 . . ?
C14 C15 C16 120.8(9) . . ?
C16 C15 H15 119.6 . . ?
C15 C16 H16 119.9 . . ?
C17 C16 C15 120.2(9) . . ?
C17 C16 H16 119.9 . . ?
O1 C18 C17 116.2(8) . . ?
O2 C18 O1 123.9(8) . . ?
O2 C18 C17 119.9(8) . . ?
C16 C17 C18 117.3(8) . . ?
C16 C17 C19 119.6(7) . . ?
C19 C17 C18 123.0(8) . . ?
C17 C19 H19 120.1 . . ?
C17 C19 C20 119.7(8) . . ?
C20 C19 H19 120.1 . . ?
C14 C20 C19 121.4(8) . . ?
C14 C20 H20 119.3 . . ?
C19 C20 H20 119.3 . . ?
C22 C21 H21 121.1 . . ?
C25 C21 H21 121.1 . . ?
C25 C21 C22 117.7(8) . . ?
C21 C22 N3 128.1(8) . . ?
C21 C22 C23 120.2(8) . . ?
C23 C22 N3 111.7(7) . . ?
C22 C23 N4 103.3(7) . . ?
C27 C23 N4 133.9(8) . . ?
C27 C23 C22 122.8(8) . . ?
N3 C24 N4 115.4(7) . . ?
N3 C24 H24 122.3 . . ?
N4 C24 H24 122.3 . . ?
C21 C25 H25 119.4 . . ?
C21 C25 C26 121.3(8) . . ?
C26 C25 H25 119.4 . . ?
C25 C26 H26 119.1 . . ?
C25 C26 C27 121.9(9) . . ?
C27 C26 H26 119.1 . . ?
C23 C27 C26 116.1(9) . . ?
C23 C27 H27 122.0 . . ?
C26 C27 H27 122.0 . . ?
N5 C28 N4 112.7(7) . . ?
N5 C28 C29 123.7(8) . . ?
C29 C28 N4 123.5(8) . . ?
C28 C29 H29 121.1 . . ?
C28 C29 C30 117.9(8) . . ?
C30 C29 H29 121.1 . . ?
C29 C30 H30 120.1 . . ?
C31 C30 C29 119.7(8) . . ?
C31 C30 H30 120.1 . . ?
C30 C31 H31 121.3 . . ?
C32 C31 C30 117.4(8) . . ?
C32 C31 H31 121.3 . . ?
N5 C32 N6 113.5(7) . . ?
N5 C32 C31 124.0(8) . . ?
C31 C32 N6 122.5(7) . . ?
N6 C33 H33 122.9 . . ?
N7 C33 N6 114.1(8) . . ?
N7 C33 H33 122.9 . . ?
C00O C34 N6 105.2(7) . . ?
C35 C34 N6 132.3(8) . . ?
C35 C34 C00O 122.5(8) . . ?
C34 C35 H35 122.2 . . ?
C36 C35 C34 115.5(9) . . ?
C36 C35 H35 122.2 . . ?
C35 C36 H36 118.7 . . ?
C35 C36 C37 122.7(9) . . ?
C37 C36 H36 118.7 . . ?
C36 C37 H37 119.6 . . ?
C38 C37 C36 120.9(9) . . ?
C38 C37 H37 119.6 . . ?
C00O C38 H38 121.1 . . ?
C37 C38 C00O 117.8(9) . . ?
C37 C38 H38 121.1 . . ?

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 C18 O2 1.7(10) . . . . ?
Cd1 O1 C18 C17 -176.9(6) . . . . ?
Cd1 O2 C18 O1 -1.4(9) . . . . ?
Cd1 O2 C18 C17 177.2(8) . . . . ?
Cd1 N3 C22 C21 10.2(15) . . . . ?
Cd1 N3 C22 C23 -170.4(6) . . . . ?
Cd1 N3 C24 N4 173.1(6) . . . . ?
Cd1 N7 C00O C34 -162.9(6) 2_565 . . . ?
Cd1 N7 C00O C38 20.1(14) 2_565 . . . ?
Cd1 N7 C33 N6 165.0(5) 2_565 . . . ?
N1 S1 N2 C12 -0.1(7) . . . . ?
S1 N1 C13 C8 -176.1(8) . . . . ?
S1 N1 C13 C12 -1.2(10) . . . . ?
S1 N2 C12 C11 179.1(8) . . . . ?
S1 N2 C12 C13 -0.6(10) . . . . ?
O1 C18 C17 C16 -10.8(13) . . . . ?
O1 C18 C17 C19 170.1(8) . . . . ?
C1 C2 C3 C4 -178.8(8) . . . . ?
C1 C2 C7 C6 178.1(8) . . . . ?
O2 C18 C17 C16 170.5(9) . . . . ?
O2 C18 C17 C19 -8.6(13) . . . . ?
N2 C12 C13 N1 1.3(12) . . . . ?
N2 C12 C13 C8 176.5(8) . . . . ?
C2 C1 O3 Cd1 -174.1(6) . . . 1_656 ?
C2 C1 O4 Cd1 -85.4(8) . . . 2_766 ?
C2 C3 C4 C5 0.8(13) . . . . ?
C3 C2 C7 C6 -1.4(13) . . . . ?
C3 C4 C5 C6 -1.5(13) . . . . ?
C3 C4 C5 C8 176.2(8) . . . . ?
O3 C1 C2 C3 -7.9(12) . . . . ?
O3 C1 C2 C7 172.6(8) . . . . ?
O3 C1 O4 Cd1 96.1(9) . . . 2_766 ?
N3 C22 C23 N4 -0.8(10) . . . . ?
N3 C22 C23 C27 -179.0(9) . . . . ?
O4 C1 C2 C3 173.5(8) . . . . ?
O4 C1 C2 C7 -6.0(13) . . . . ?
O4 C1 O3 Cd1 4.4(10) . . . 1_656 ?
N4 C23 C27 C26 -178.2(10) . . . . ?
N4 C28 C29 C30 -177.9(8) . . . . ?
C4 C5 C6 C7 0.8(13) . . . . ?
C4 C5 C8 C9 -32.1(13) . . . . ?
C4 C5 C8 C13 145.8(9) . . . . ?
C5 C6 C7 C2 0.7(13) . . . . ?
C5 C8 C9 C10 179.1(9) . . . . ?
C5 C8 C13 N1 -2.1(16) . . . . ?
C5 C8 C13 C12 -176.7(9) . . . . ?
N5 C28 C29 C30 -0.5(15) . . . . ?
C6 C5 C8 C9 145.5(9) . . . . ?
C6 C5 C8 C13 -36.6(14) . . . . ?
N6 C34 C35 C36 -178.6(10) . . . . ?
N7 C00O C34 N6 0.6(10) . . . . ?
N7 C00O C34 C35 -178.3(8) . . . . ?
N7 C00O C38 C37 178.6(9) . . . . ?
C7 C2 C3 C4 0.7(12) . . . . ?
C8 C5 C6 C7 -176.8(8) . . . . ?
C8 C9 C10 C11 -1.6(16) . . . . ?
C9 C8 C13 N1 175.9(9) . . . . ?
C9 C8 C13 C12 1.3(13) . . . . ?
C9 C10 C11 C12 -0.4(14) . . . . ?
C9 C10 C11 C14 178.6(8) . . . . ?
C00O N7 C33 N6 0.3(11) . . . . ?
C00O C34 C35 C36 0.0(15) . . . . ?
C10 C11 C12 N2 -177.0(9) . . . . ?
C10 C11 C12 C13 2.7(14) . . . . ?
C10 C11 C14 C15 39.1(14) . . . . ?
C10 C11 C14 C20 -136.7(10) . . . . ?
C11 C12 C13 N1 -178.5(9) . . . . ?
C11 C12 C13 C8 -3.3(14) . . . . ?
C11 C14 C15 C16 -174.8(9) . . . . ?
C11 C14 C20 C19 173.0(8) . . . . ?
C12 C11 C14 C15 -141.9(10) . . . . ?
C12 C11 C14 C20 42.3(14) . . . . ?
C14 C11 C12 N2 4.0(15) . . . . ?
C14 C11 C12 C13 -176.3(9) . . . . ?
C14 C15 C16 C17 2.6(16) . . . . ?
C13 N1 S1 N2 0.8(8) . . . . ?
C13 C8 C9 C10 1.0(14) . . . . ?
C15 C14 C20 C19 -2.7(14) . . . . ?
C15 C16 C17 C18 176.1(9) . . . . ?
C15 C16 C17 C19 -4.8(15) . . . . ?
C16 C17 C19 C20 3.3(13) . . . . ?
C18 C17 C19 C20 -177.6(8) . . . . ?
C17 C19 C20 C14 0.5(13) . . . . ?
C20 C14 C15 C16 1.2(15) . . . . ?
C21 C22 C23 N4 178.6(8) . . . . ?
C21 C22 C23 C27 0.5(15) . . . . ?
C21 C25 C26 C27 0.6(16) . . . . ?
C22 N3 C24 N4 0.4(11) . . . . ?
C22 C21 C25 C26 -0.9(15) . . . . ?
C22 C23 C27 C26 -0.7(16) . . . . ?
C23 N4 C24 N3 -1.0(11) . . . . ?
C23 N4 C28 N5 159.2(9) . . . . ?
C23 N4 C28 C29 -23.1(16) . . . . ?
C24 N3 C22 C21 -179.1(10) . . . . ?
C24 N3 C22 C23 0.3(10) . . . . ?
C24 N4 C23 C22 1.0(10) . . . . ?
C24 N4 C23 C27 178.9(11) . . . . ?
C24 N4 C28 N5 -24.2(13) . . . . ?
C24 N4 C28 C29 153.5(9) . . . . ?
C25 C21 C22 N3 179.7(9) . . . . ?
C25 C21 C22 C23 0.4(14) . . . . ?
C25 C26 C27 C23 0.2(16) . . . . ?
C28 N4 C23 C22 178.1(9) . . . . ?
C28 N4 C23 C27 -4.0(18) . . . . ?
C28 N4 C24 N3 -178.3(8) . . . . ?
C28 N5 C32 N6 179.4(8) . . . . ?
C28 N5 C32 C31 0.3(14) . . . . ?
C28 C29 C30 C31 0.6(15) . . . . ?
C29 C30 C31 C32 -0.3(14) . . . . ?
C30 C31 C32 N5 -0.2(15) . . . . ?
C30 C31 C32 N6 -179.2(8) . . . . ?
C32 N5 C28 N4 177.8(8) . . . . ?
C32 N5 C28 C29 0.1(14) . . . . ?
C32 N6 C33 N7 -177.9(7) . . . . ?
C32 N6 C34 C00O 177.3(8) . . . . ?
C32 N6 C34 C35 -3.9(17) . . . . ?
C33 N6 C32 N5 -26.4(12) . . . . ?
C33 N6 C32 C31 152.7(9) . . . . ?
C33 N6 C34 C00O -0.5(9) . . . . ?
C33 N6 C34 C35 178.3(10) . . . . ?
C33 N7 C00O C34 -0.6(10) . . . . ?
C33 N7 C00O C38 -177.6(10) . . . . ?
C34 N6 C32 N5 156.2(8) . . . . ?
C34 N6 C32 C31 -24.7(15) . . . . ?
C34 N6 C33 N7 0.1(11) . . . . ?
C34 C00O C38 C37 1.9(14) . . . . ?
C34 C35 C36 C37 0.0(16) . . . . ?
C35 C36 C37 C38 1.0(18) . . . . ?
C36 C37 C38 C00O -1.9(16) . . . . ?
C38 C00O C34 N6 178.0(8) . . . . ?
C38 C00O C34 C35 -1.0(14) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
