# Supplementary Information (SI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 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_exp_198_auto
_database_code_depnum_ccdc_archive 'CCDC 2488428'
loop_
_audit_author_name
_audit_author_address
'Zi-Xin You' 'Shenyang University Of Chemical Technology'
_audit_update_record             
;
2025-09-16 deposited with the CCDC.	2025-12-23 downloaded from the CCDC.
;
_audit_creation_date             2025-08-28
_audit_creation_method           
;
Olex2 1.5
(compiled 2025.07.13 svn.rb7424aed for OlexSys, GUI svn.r7314)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C36 H16 N4 O16 Zn, 2(C2 H8 N)'
_chemical_formula_sum            'C40 H32 N6 O16 Zn'
_chemical_formula_weight         918.08
_chemical_melting_point          ?
_chemical_oxdiff_usercomment     QINGYANGYANG-WLL-3-7
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'
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      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   16.4449(16)
_cell_length_b                   9.2865(7)
_cell_length_c                   25.735(2)
_cell_angle_alpha                90
_cell_angle_beta                 101.373(9)
_cell_angle_gamma                90
_cell_volume                     3852.9(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3819
_cell_measurement_temperature    295.7(6)
_cell_measurement_theta_max      67.5340
_cell_measurement_theta_min      3.4830
_shelx_estimated_absorpt_T_max   0.613
_shelx_estimated_absorpt_T_min   0.519
_exptl_absorpt_coefficient_mu    1.641
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.14689
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.105a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.583
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1888
_exptl_crystal_size_max          0.46
_exptl_crystal_size_mid          0.43
_exptl_crystal_size_min          0.33
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0439
_diffrn_reflns_av_unetI/netI     0.0423
_diffrn_reflns_Laue_measured_fraction_full 0.972
_diffrn_reflns_Laue_measured_fraction_max 0.956
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            7841
_diffrn_reflns_point_group_measured_fraction_full 0.972
_diffrn_reflns_point_group_measured_fraction_max 0.956
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         68.593
_diffrn_reflns_theta_min         3.504
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      295.7(6)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 0.972
_diffrn_measured_fraction_theta_max 0.956
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     14.00  64.00   0.50   18.44    --   41.60  43.00  90.00  100
  2  ω     13.00  38.00   0.50   18.44    --   41.60  43.00-120.00   50
  3  ω     31.00  57.00   0.50   18.44    --   41.60 -54.00-120.00   52
  4  ω     88.00 127.00   0.50   18.44    --   41.60  43.00  90.00   78
  5  ω     43.00  68.00   0.50   18.44    --   41.60  43.00-120.00   50
  6  ω     89.00 131.00   0.50   18.44    --   41.60  65.00 120.00   84
  7  ω     95.00 121.00   0.50   18.44    --   41.60  65.00 -90.00   52
  8  ω      2.00  61.00   0.50   18.44    --   41.60 -65.00 -30.00  118
  9  ω    -48.00  -3.00   0.50   18.44    --   41.60 -65.00 -30.00   90
 10  ω    -47.00 -22.00   0.50   18.44    --   41.60 -54.00-120.00   50
 11  ω     18.00  68.00   0.50   18.44    --   41.60  65.00 120.00  100
 12  ω     97.00 123.00   0.50   18.44    --   41.60  43.00-120.00   52
 13  ω     19.00  98.00   0.50   18.44    --   41.60  82.00   0.00  158
 14  ω     76.00 167.00   0.50   73.76    --   94.00  68.00 -30.00  182
 15  ω    113.00 162.00   0.50   73.76    --   94.00  42.00 120.00   98
 16  ω     78.00 181.00   0.50   73.76    --   94.00  33.00  90.00  206
 17  ω    150.00 180.00   0.50   73.76    --   94.00  77.00  90.00   60
 18  ω     62.00  96.00   0.50   73.76    --   94.00  42.00 120.00   68
 19  ω     73.00 111.00   0.50   73.76    --   94.00 -59.00 -30.00   76
 20  ω     71.00 134.00   0.50   73.76    --   94.00  68.00  30.00  126
 21  ω     71.00 179.00   0.50   73.76    --   94.00  68.00   0.00  216
 22  ω      5.00 110.00   0.50   73.76    --   94.00 -77.00 -60.00  210
 23  ω     32.00  60.00   0.50   73.76    --   94.00 -59.00 -30.00   56
 24  ω    113.00 146.00   0.50   73.76    --   94.00  33.00-180.00   66
 25  ω     58.00  93.00   0.50   73.76    --   94.00  33.00-180.00   70
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'XtaLAB Pro II AFC12 (RINC): Kappa dual offset/far'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0340819000
_diffrn_orient_matrix_UB_12      -0.1519754000
_diffrn_orient_matrix_UB_13      0.0151670000
_diffrn_orient_matrix_UB_21      0.0140667000
_diffrn_orient_matrix_UB_22      -0.0226547000
_diffrn_orient_matrix_UB_23      -0.0569354000
_diffrn_orient_matrix_UB_31      0.0881027000
_diffrn_orient_matrix_UB_32      0.0624315000
_diffrn_orient_matrix_UB_33      0.0163482000
_diffrn_oxdiff_digest_hkl        
;
01ccd1f0905e9513f00a181755c21d86865cdb
;
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed 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                2622
_reflns_number_total             3404
_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 1.171.41.105a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.105a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.105a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.919
_refine_diff_density_min         -1.195
_refine_diff_density_rms         0.151
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.530
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     287
_refine_ls_number_reflns         3404
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1424
_refine_ls_R_factor_gt           0.1235
_refine_ls_restrained_S_all      1.530
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3558
_refine_ls_wR_factor_ref         0.3752
_refine_special_details          ?
_olex2_refinement_description    
;
1.a Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C17(H17A,H17B), N3(H3A,H3B)
1.b Aromatic/amide H refined with riding coordinates:
 C7(H7), C9(H9), C10(H10), C11(H11)
1.c Idealised Me refined as rotating group:
 C19(H19A,H19B,H19C), C20(H20A,H20B,H20C)
;
_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
Zn1 Zn 0.500000 0.81449(15) 0.250000 0.0607(6) Uani 1 2 d S T P . .
O1 O 0.5573(3) 0.9166(6) 0.3127(2) 0.0743(15) Uani 1 1 d . . . . .
O2 O 0.6488(4) 1.0004(8) 0.2677(2) 0.0893(18) Uani 1 1 d . . . . .
O3 O 0.4252(4) 0.6871(6) 0.2780(2) 0.0771(15) Uani 1 1 d . . . . .
O4 O 0.3228(5) 0.6282(10) 0.3167(3) 0.109(3) Uani 1 1 d . . . . .
O5 O 0.4550(4) 0.6180(9) 0.4382(3) 0.101(2) Uani 1 1 d . . . . .
O6 O 0.2742(5) 0.9553(9) 0.3585(3) 0.104(2) Uani 1 1 d . . . . .
O7 O 0.5317(5) 1.2300(9) 0.3654(3) 0.105(2) Uani 1 1 d . . . . .
O8 O 0.7020(4) 0.8654(11) 0.4353(3) 0.107(2) Uani 1 1 d . . . . .
N1 N 0.6183(4) 1.0529(9) 0.4021(2) 0.0736(18) Uani 1 1 d . . . . .
N2 N 0.3697(4) 0.7971(7) 0.4018(2) 0.0665(16) Uani 1 1 d . . . . .
C1 C 0.6202(6) 0.9908(9) 0.3083(3) 0.073(2) Uani 1 1 d . . . . .
C2 C 0.6641(6) 1.0643(13) 0.3583(3) 0.092(3) Uani 1 1 d . . . . .
H2A H 0.718607 1.021560 0.369446 0.111 Uiso 1 1 calc R U . . .
H2B H 0.671736 1.165184 0.350831 0.111 Uiso 1 1 calc R U . . .
C3 C 0.5507(5) 1.1397(9) 0.4001(3) 0.071(2) Uani 1 1 d . . . . .
C4 C 0.6437(5) 0.9426(11) 0.4380(3) 0.076(2) Uani 1 1 d . . . . .
C5 C 0.5010(5) 1.1214(8) 0.4425(3) 0.0625(17) Uani 1 1 d . . . . .
C6 C 0.5930(4) 0.9213(9) 0.4798(3) 0.0637(17) Uani 1 1 d . . . . .
C7 C 0.4335(6) 1.2067(10) 0.4441(3) 0.076(2) Uani 1 1 d . . . . .
H7 H 0.419443 1.280239 0.419402 0.091 Uiso 1 1 calc R U . . .
C8 C 0.5243(4) 1.0088(8) 0.4800(2) 0.0559(15) Uani 1 1 d . . . . .
C9 C 0.6147(6) 0.8166(11) 0.5172(4) 0.080(2) Uani 1 1 d . . . . .
H9 H 0.661444 0.760366 0.517015 0.096 Uiso 1 1 calc R U . . .
C10 C 0.3190(6) 0.5540(9) 0.5603(3) 0.074(2) Uani 1 1 d . . . . .
H10 H 0.334612 0.485963 0.586934 0.088 Uiso 1 1 calc R U . . .
C11 C 0.3665(6) 0.5705(10) 0.5210(3) 0.075(2) Uani 1 1 d . . . . .
H11 H 0.413136 0.513407 0.521638 0.091 Uiso 1 1 calc R U . . .
C12 C 0.3439(4) 0.6718(7) 0.4810(3) 0.0592(16) Uani 1 1 d . . . . .
C13 C 0.2739(4) 0.7571(7) 0.4800(2) 0.0546(15) Uani 1 1 d . . . . .
C14 C 0.2496(5) 0.8637(8) 0.4399(3) 0.0648(18) Uani 1 1 d . . . . .
C15 C 0.3943(5) 0.6894(9) 0.4392(3) 0.071(2) Uani 1 1 d . . . . .
C16 C 0.2986(5) 0.8779(9) 0.3971(3) 0.0695(19) Uani 1 1 d . . . . .
C17 C 0.4169(6) 0.8077(10) 0.3588(3) 0.076(2) Uani 1 1 d . . . . .
H17A H 0.475234 0.790680 0.373049 0.092 Uiso 1 1 calc R U . . .
H17B H 0.411216 0.903991 0.343929 0.092 Uiso 1 1 calc R U . . .
C18 C 0.3851(5) 0.6967(9) 0.3150(3) 0.0701(19) Uani 1 1 d . . . . .
N3 N 0.3076(6) 0.3504(14) 0.2609(3) 0.118(4) Uani 1 1 d . . . . .
H3A H 0.293549 0.439812 0.267885 0.141 Uiso 1 1 calc R U . . .
H3B H 0.271689 0.321073 0.232337 0.141 Uiso 1 1 calc R U . . .
C19 C 0.2970(11) 0.2597(15) 0.3051(6) 0.130(5) Uani 1 1 d . . . . .
H19A H 0.260939 0.180732 0.292197 0.196 Uiso 1 1 calc R U . . .
H19B H 0.273038 0.315281 0.329721 0.196 Uiso 1 1 calc R U . . .
H19C H 0.349954 0.223161 0.322562 0.196 Uiso 1 1 calc R U . . .
C20 C 0.3897(9) 0.3554(16) 0.2474(8) 0.145(6) Uani 1 1 d . . . . .
H20A H 0.390720 0.429179 0.221418 0.218 Uiso 1 1 calc R U . . .
H20B H 0.401820 0.263987 0.233261 0.218 Uiso 1 1 calc R U . . .
H20C H 0.430463 0.376330 0.278648 0.218 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
Zn1 O1 1.947(5) . ?
Zn1 O1 1.947(5) 2_655 ?
Zn1 O3 1.944(6) 2_655 ?
Zn1 O3 1.944(6) . ?
O1 C1 1.267(10) . ?
O2 C1 1.230(9) . ?
O3 C18 1.262(9) . ?
O4 C18 1.215(10) . ?
O5 C15 1.203(10) . ?
O6 C16 1.227(11) . ?
O7 C3 1.219(11) . ?
O8 C4 1.210(12) . ?
N1 C2 1.477(9) . ?
N1 C3 1.367(12) . ?
N1 C4 1.388(13) . ?
N2 C15 1.392(12) . ?
N2 C16 1.375(11) . ?
N2 C17 1.474(9) . ?
C1 C2 1.509(12) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C3 C5 1.496(10) . ?
C4 C6 1.499(10) . ?
C5 C7 1.370(12) . ?
C5 C8 1.425(11) . ?
C6 C8 1.392(11) . ?
C6 C9 1.365(13) . ?
C7 H7 0.9300 . ?
C7 C9 1.407(12) 5_676 ?
C8 C8 1.430(12) 5_676 ?
C9 H9 0.9300 . ?
C10 H10 0.9300 . ?
C10 C11 1.404(11) . ?
C10 C14 1.361(12) 7_566 ?
C11 H11 0.9300 . ?
C11 C12 1.389(12) . ?
C12 C13 1.394(10) . ?
C12 C15 1.490(10) . ?
C13 C13 1.417(11) 7_566 ?
C13 C14 1.430(11) . ?
C14 C16 1.494(9) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C17 C18 1.542(11) . ?
N3 H3A 0.8900 . ?
N3 H3B 0.8900 . ?
N3 C19 1.453(16) . ?
N3 C20 1.459(16) . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?

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 Zn1 O1 121.7(4) 2_655 . ?
O3 Zn1 O1 103.1(2) 2_655 2_655 ?
O3 Zn1 O1 103.1(2) . . ?
O3 Zn1 O1 111.4(3) . 2_655 ?
O3 Zn1 O1 111.4(3) 2_655 . ?
O3 Zn1 O3 105.1(3) . 2_655 ?
C1 O1 Zn1 117.5(5) . . ?
C18 O3 Zn1 134.3(5) . . ?
C3 N1 C2 117.5(8) . . ?
C3 N1 C4 126.6(6) . . ?
C4 N1 C2 115.4(8) . . ?
C15 N2 C17 116.3(7) . . ?
C16 N2 C15 125.4(6) . . ?
C16 N2 C17 117.5(7) . . ?
O1 C1 C2 115.5(6) . . ?
O2 C1 O1 124.8(7) . . ?
O2 C1 C2 119.6(7) . . ?
N1 C2 C1 112.9(7) . . ?
N1 C2 H2A 109.0 . . ?
N1 C2 H2B 109.0 . . ?
C1 C2 H2A 109.0 . . ?
C1 C2 H2B 109.0 . . ?
H2A C2 H2B 107.8 . . ?
O7 C3 N1 121.5(7) . . ?
O7 C3 C5 120.9(9) . . ?
N1 C3 C5 117.6(7) . . ?
O8 C4 N1 122.4(7) . . ?
O8 C4 C6 121.5(9) . . ?
N1 C4 C6 116.0(8) . . ?
C7 C5 C3 121.2(7) . . ?
C7 C5 C8 121.0(7) . . ?
C8 C5 C3 117.7(7) . . ?
C8 C6 C4 119.5(8) . . ?
C9 C6 C4 119.6(8) . . ?
C9 C6 C8 120.9(7) . . ?
C5 C7 H7 119.8 . . ?
C5 C7 C9 120.3(8) . 5_676 ?
C9 C7 H7 119.8 5_676 . ?
C5 C8 C8 117.2(8) . 5_676 ?
C6 C8 C5 122.4(6) . . ?
C6 C8 C8 120.3(8) . 5_676 ?
C6 C9 C7 120.2(8) . 5_676 ?
C6 C9 H9 119.9 . . ?
C7 C9 H9 119.9 5_676 . ?
C11 C10 H10 119.5 . . ?
C14 C10 H10 119.5 7_566 . ?
C14 C10 C11 120.9(8) 7_566 . ?
C10 C11 H11 119.9 . . ?
C12 C11 C10 120.2(8) . . ?
C12 C11 H11 119.9 . . ?
C11 C12 C13 119.8(6) . . ?
C11 C12 C15 120.2(7) . . ?
C13 C12 C15 120.0(7) . . ?
C12 C13 C13 120.6(8) . 7_566 ?
C12 C13 C14 121.2(6) . . ?
C13 C13 C14 118.2(8) 7_566 . ?
C10 C14 C13 120.3(6) 7_566 . ?
C10 C14 C16 120.9(7) 7_566 . ?
C13 C14 C16 118.7(7) . . ?
O5 C15 N2 120.6(7) . . ?
O5 C15 C12 122.6(8) . . ?
N2 C15 C12 116.8(7) . . ?
O6 C16 N2 121.9(7) . . ?
O6 C16 C14 120.7(8) . . ?
N2 C16 C14 117.4(7) . . ?
N2 C17 H17A 109.5 . . ?
N2 C17 H17B 109.5 . . ?
N2 C17 C18 110.6(6) . . ?
H17A C17 H17B 108.1 . . ?
C18 C17 H17A 109.5 . . ?
C18 C17 H17B 109.5 . . ?
O3 C18 C17 116.5(7) . . ?
O4 C18 O3 124.1(7) . . ?
O4 C18 C17 119.4(7) . . ?
H3A N3 H3B 107.2 . . ?
C19 N3 H3A 107.9 . . ?
C19 N3 H3B 107.9 . . ?
C19 N3 C20 117.7(13) . . ?
C20 N3 H3A 107.9 . . ?
C20 N3 H3B 107.9 . . ?
N3 C19 H19A 109.5 . . ?
N3 C19 H19B 109.5 . . ?
N3 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
N3 C20 H20A 109.5 . . ?
N3 C20 H20B 109.5 . . ?
N3 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?

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
Zn1 O1 C1 O2 -1.7(13) . . . . ?
Zn1 O1 C1 C2 -178.2(7) . . . . ?
Zn1 O3 C18 O4 155.8(8) . . . . ?
Zn1 O3 C18 C17 -21.6(13) . . . . ?
O1 C1 C2 N1 -8.2(14) . . . . ?
O2 C1 C2 N1 175.1(9) . . . . ?
O7 C3 C5 C7 -1.0(12) . . . . ?
O7 C3 C5 C8 176.8(8) . . . . ?
O8 C4 C6 C8 -177.2(8) . . . . ?
O8 C4 C6 C9 2.8(13) . . . . ?
N1 C3 C5 C7 178.3(7) . . . . ?
N1 C3 C5 C8 -3.9(10) . . . . ?
N1 C4 C6 C8 1.0(10) . . . . ?
N1 C4 C6 C9 -178.9(7) . . . . ?
N2 C17 C18 O3 -174.3(8) . . . . ?
N2 C17 C18 O4 8.1(14) . . . . ?
C2 N1 C3 O7 -4.7(12) . . . . ?
C2 N1 C3 C5 176.0(7) . . . . ?
C2 N1 C4 O8 3.5(12) . . . . ?
C2 N1 C4 C6 -174.7(6) . . . . ?
C3 N1 C2 C1 -76.2(11) . . . . ?
C3 N1 C4 O8 175.9(8) . . . . ?
C3 N1 C4 C6 -2.4(11) . . . . ?
C3 C5 C7 C9 177.1(7) . . . 5_676 ?
C3 C5 C8 C6 3.0(10) . . . . ?
C3 C5 C8 C8 -179.3(7) . . . 5_676 ?
C4 N1 C2 C1 96.8(10) . . . . ?
C4 N1 C3 O7 -176.8(8) . . . . ?
C4 N1 C3 C5 3.8(11) . . . . ?
C4 C6 C8 C5 -1.5(10) . . . . ?
C4 C6 C8 C8 -179.2(7) . . . 5_676 ?
C4 C6 C9 C7 -178.6(7) . . . 5_676 ?
C7 C5 C8 C6 -179.3(7) . . . . ?
C7 C5 C8 C8 -1.6(11) . . . 5_676 ?
C8 C5 C7 C9 -0.5(12) . . . 5_676 ?
C8 C6 C9 C7 1.4(13) . . . 5_676 ?
C9 C6 C8 C5 178.4(7) . . . . ?
C9 C6 C8 C8 0.7(12) . . . 5_676 ?
C10 C11 C12 C13 -0.1(12) . . . . ?
C10 C11 C12 C15 179.9(7) . . . . ?
C10 C14 C16 O6 -6.1(13) 7_566 . . . ?
C10 C14 C16 N2 176.3(7) 7_566 . . . ?
C11 C12 C13 C13 1.0(12) . . . 7_566 ?
C11 C12 C13 C14 179.1(7) . . . . ?
C11 C12 C15 O5 0.4(13) . . . . ?
C11 C12 C15 N2 -177.5(7) . . . . ?
C12 C13 C14 C10 -179.9(7) . . . 7_566 ?
C12 C13 C14 C16 2.8(10) . . . . ?
C13 C12 C15 O5 -179.7(8) . . . . ?
C13 C12 C15 N2 2.5(10) . . . . ?
C13 C13 C14 C10 -1.8(12) 7_566 . . 7_566 ?
C13 C13 C14 C16 -179.0(7) 7_566 . . . ?
C13 C14 C16 O6 171.1(8) . . . . ?
C13 C14 C16 N2 -6.5(11) . . . . ?
C14 C10 C11 C12 0.0(13) 7_566 . . . ?
C15 N2 C16 O6 -168.6(8) . . . . ?
C15 N2 C16 C14 8.9(11) . . . . ?
C15 N2 C17 C18 81.9(9) . . . . ?
C15 C12 C13 C13 -179.0(7) . . . 7_566 ?
C15 C12 C13 C14 -0.9(10) . . . . ?
C16 N2 C15 O5 175.2(8) . . . . ?
C16 N2 C15 C12 -6.9(11) . . . . ?
C16 N2 C17 C18 -88.5(9) . . . . ?
C17 N2 C15 O5 5.7(11) . . . . ?
C17 N2 C15 C12 -176.4(6) . . . . ?
C17 N2 C16 O6 0.7(12) . . . . ?
C17 N2 C16 C14 178.3(6) . . . . ?

_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 4.860
_oxdiff_exptl_absorpt_empirical_full_min 0.216
####################################################################### 
# 
# 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_1
_database_code_depnum_ccdc_archive 'CCDC 2488429'
loop_
_audit_author_name
_audit_author_address
'Zi-Xin You' 'Shenyang University Of Chemical Technology'
_audit_update_record             
;
2025-09-16 deposited with the CCDC.	2025-12-23 downloaded from the CCDC.
;
_audit_creation_date             2025-09-10
_audit_creation_method           
;
Olex2 1.5
(compiled 2025.07.13 svn.rb7424aed for OlexSys, GUI svn.r7314)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C36 H16 Cd N4 O16, 2(C2 H8 N)'
_chemical_formula_sum            'C40 H32 Cd N6 O16'
_chemical_formula_weight         965.11
_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'

_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        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   15.6766(9)
_cell_length_b                   9.2956(5)
_cell_length_c                   26.7478(15)
_cell_angle_alpha                90
_cell_angle_beta                 100.870(2)
_cell_angle_gamma                90
_cell_volume                     3827.8(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    8941
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      25.023
_cell_measurement_theta_min      2.559
_shelx_estimated_absorpt_T_max   0.827
_shelx_estimated_absorpt_T_min   0.734
_exptl_absorpt_coefficient_mu    0.658
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.5748
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0732 before and 0.0567 after correction.
The Ratio of minimum to maximum transmission is 0.7713.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.675
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1960
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.33
_exptl_crystal_size_min          0.3
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0400
_diffrn_reflns_av_unetI/netI     0.0349
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            16282
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.035
_diffrn_reflns_theta_max         25.035
_diffrn_reflns_theta_min         2.560
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2953
_reflns_number_total             3359
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.467
_refine_diff_density_min         -0.343
_refine_diff_density_rms         0.084
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     287
_refine_ls_number_reflns         3359
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0435
_refine_ls_R_factor_gt           0.0352
_refine_ls_restrained_S_all      1.062
_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)+(0.0410P)²+6.8127P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0827
_refine_ls_wR_factor_ref         0.0869
_refine_special_details          ?
_olex2_refinement_description    
;
1.a Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C17(H17A,H17B), N3(H3A,H3B)
1.b Aromatic/amide H refined with riding coordinates:
 C7(H7), C9(H9), C10(H10), C13(H13)
1.c Idealised Me refined as rotating group:
 C19(H19A,H19B,H19C), C20(H20A,H20B,H20C)
;
_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
Cd Cd 0.500000 0.85137(3) 0.250000 0.03154(13) Uani 1 2 d S T P . .
O1 O 0.40164(15) 0.6913(3) 0.26487(9) 0.0482(6) Uani 1 1 d . . . . .
O2 O 0.32555(14) 0.5577(3) 0.30800(9) 0.0494(6) Uani 1 1 d . . . . .
O3 O 0.4199(2) 0.6970(3) 0.41806(10) 0.0617(7) Uani 1 1 d . . . . .
O4 O 0.4880(2) 0.2866(3) 0.34410(10) 0.0648(8) Uani 1 1 d . . . . .
O5 O 0.35854(17) -0.1181(2) 0.53970(9) 0.0478(6) Uani 1 1 d . . . . .
O6 O 0.29954(16) 0.2930(3) 0.61687(9) 0.0501(6) Uani 1 1 d . . . . .
O7 O 0.46182(14) 0.0958(2) 0.66231(8) 0.0385(5) Uani 1 1 d . . . . .
O8 O 0.37688(15) 0.0191(3) 0.71320(8) 0.0432(6) Uani 1 1 d . . . . .
N1 N 0.45821(16) 0.4918(3) 0.38278(9) 0.0344(6) Uani 1 1 d . . . . .
N2 N 0.33189(16) 0.0887(3) 0.57891(9) 0.0344(6) Uani 1 1 d . . . . .
C1 C 0.3949(2) 0.6096(3) 0.30179(12) 0.0349(7) Uani 1 1 d . . . . .
C2 C 0.4772(2) 0.5772(4) 0.34007(12) 0.0403(8) Uani 1 1 d . . . . .
H2A H 0.517404 0.524847 0.323359 0.048 Uiso 1 1 calc R U . . .
H2B H 0.504686 0.666836 0.352857 0.048 Uiso 1 1 calc R U . . .
C3 C 0.4254(2) 0.5666(3) 0.41987(12) 0.0383(8) Uani 1 1 d . . . . .
C4 C 0.39812(19) 0.4821(3) 0.46093(11) 0.0306(7) Uani 1 1 d . . . . .
C5 C 0.4617(2) 0.3430(4) 0.37907(12) 0.0394(8) Uani 1 1 d . . . . .
C6 C 0.43282(18) 0.2585(3) 0.41978(11) 0.0293(7) Uani 1 1 d . . . . .
C7 C 0.3682(2) 0.5500(3) 0.49981(12) 0.0375(7) Uani 1 1 d . . . . .
H7 H 0.364205 0.649772 0.500117 0.045 Uiso 1 1 calc R U . . .
C8 C 0.40287(18) 0.3304(3) 0.45948(10) 0.0273(6) Uani 1 1 d . . . . .
C9 C 0.4354(2) 0.1112(3) 0.41902(11) 0.0343(7) Uani 1 1 d . . . . .
H9 H 0.455367 0.064157 0.392747 0.041 Uiso 1 1 calc R U . . .
C10 C 0.3438(2) 0.4692(3) 0.53902(12) 0.0367(7) Uani 1 1 d . . . . .
H10 H 0.324536 0.516153 0.565520 0.044 Uiso 1 1 calc R U . . .
C11 C 0.34799(18) 0.3223(3) 0.53883(11) 0.0294(7) Uani 1 1 d . . . . .
C12 C 0.37696(17) 0.2498(3) 0.49884(10) 0.0261(6) Uani 1 1 d . . . . .
C13 C 0.4084(2) 0.0308(3) 0.45751(11) 0.0332(7) Uani 1 1 d . . . . .
H13 H 0.409305 -0.069149 0.456210 0.040 Uiso 1 1 calc R U . . .
C14 C 0.38045(18) 0.0983(3) 0.49707(11) 0.0291(7) Uani 1 1 d . . . . .
C15 C 0.32409(19) 0.2376(3) 0.58105(11) 0.0340(7) Uani 1 1 d . . . . .
C16 C 0.35649(19) 0.0120(3) 0.53904(11) 0.0329(7) Uani 1 1 d . . . . .
C17 C 0.3205(2) 0.0091(4) 0.62436(11) 0.0418(8) Uani 1 1 d . . . . .
H17A H 0.320871 -0.093254 0.617426 0.050 Uiso 1 1 calc R U . . .
H17B H 0.264541 0.033185 0.632650 0.050 Uiso 1 1 calc R U . . .
C18 C 0.3921(2) 0.0442(3) 0.66966(11) 0.0326(7) Uani 1 1 d . . . . .
N3 N 0.24806(19) 0.3790(3) 0.22930(12) 0.0519(8) Uani 1 1 d . . . . .
H3A H 0.257124 0.440404 0.255288 0.062 Uiso 1 1 calc R U . . .
H3B H 0.213667 0.309299 0.236834 0.062 Uiso 1 1 calc R U . . .
C19 C 0.3306(3) 0.3167(6) 0.2236(3) 0.0993(19) Uani 1 1 d . . . . .
H19A H 0.321731 0.252766 0.194935 0.149 Uiso 1 1 calc R U . . .
H19B H 0.354778 0.264163 0.253883 0.149 Uiso 1 1 calc R U . . .
H19C H 0.369823 0.392026 0.218323 0.149 Uiso 1 1 calc R U . . .
C20 C 0.2028(3) 0.4557(6) 0.18302(16) 0.0852(15) Uani 1 1 d . . . . .
H20A H 0.186556 0.387965 0.155800 0.128 Uiso 1 1 calc R U . . .
H20B H 0.240989 0.526685 0.173192 0.128 Uiso 1 1 calc R U . . .
H20C H 0.151726 0.502004 0.190194 0.128 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
Cd O1 2.232(2) 2_655 ?
Cd O1 2.232(2) . ?
Cd O7 2.360(2) 6_565 ?
Cd O7 2.360(2) 5_666 ?
Cd O8 2.330(2) 5_666 ?
Cd O8 2.330(2) 6_565 ?
Cd C18 2.655(3) 6_565 ?
Cd C18 2.655(3) 5_666 ?
O1 C1 1.266(4) . ?
O2 C1 1.229(4) . ?
O3 C3 1.215(4) . ?
O4 C5 1.210(4) . ?
O5 C16 1.210(4) . ?
O6 C15 1.213(4) . ?
O7 C18 1.243(4) . ?
O8 C18 1.254(4) . ?
N1 C2 1.467(4) . ?
N1 C3 1.387(4) . ?
N1 C5 1.389(4) . ?
N2 C15 1.391(4) . ?
N2 C16 1.396(4) . ?
N2 C17 1.463(4) . ?
C1 C2 1.518(4) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C3 C4 1.477(4) . ?
C4 C7 1.372(4) . ?
C4 C8 1.413(4) . ?
C5 C6 1.481(4) . ?
C6 C8 1.408(4) . ?
C6 C9 1.370(4) . ?
C7 H7 0.9300 . ?
C7 C10 1.400(4) . ?
C8 C12 1.413(4) . ?
C9 H9 0.9300 . ?
C9 C13 1.401(4) . ?
C10 H10 0.9300 . ?
C10 C11 1.367(4) . ?
C11 C12 1.410(4) . ?
C11 C15 1.482(4) . ?
C12 C14 1.410(4) . ?
C13 H13 0.9300 . ?
C13 C14 1.371(4) . ?
C14 C16 1.484(4) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C17 C18 1.524(4) . ?
N3 H3A 0.8900 . ?
N3 H3B 0.8900 . ?
N3 C19 1.451(5) . ?
N3 C20 1.488(5) . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?

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 Cd O1 96.37(13) 2_655 . ?
O1 Cd O7 90.90(8) . 5_666 ?
O1 Cd O7 105.16(8) 2_655 5_666 ?
O1 Cd O7 105.16(8) . 6_565 ?
O1 Cd O7 90.90(8) 2_655 6_565 ?
O1 Cd O8 82.79(9) 2_655 5_666 ?
O1 Cd O8 82.79(9) . 6_565 ?
O1 Cd O8 144.54(8) . 5_666 ?
O1 Cd O8 144.54(8) 2_655 6_565 ?
O1 Cd C18 91.83(9) 2_655 5_666 ?
O1 Cd C18 117.11(9) . 5_666 ?
O1 Cd C18 117.11(9) 2_655 6_565 ?
O1 Cd C18 91.83(9) . 6_565 ?
O7 Cd O7 156.00(11) 5_666 6_565 ?
O7 Cd C18 27.92(8) 5_666 5_666 ?
O7 Cd C18 27.92(8) 6_565 6_565 ?
O7 Cd C18 137.01(9) 5_666 6_565 ?
O7 Cd C18 137.01(9) 6_565 5_666 ?
O8 Cd O7 110.30(8) 5_666 6_565 ?
O8 Cd O7 55.82(7) 6_565 6_565 ?
O8 Cd O7 55.82(7) 5_666 5_666 ?
O8 Cd O7 110.30(7) 6_565 5_666 ?
O8 Cd O8 117.77(12) 5_666 6_565 ?
O8 Cd C18 28.18(8) 5_666 5_666 ?
O8 Cd C18 120.23(9) 6_565 5_666 ?
O8 Cd C18 120.23(9) 5_666 6_565 ?
O8 Cd C18 28.18(8) 6_565 6_565 ?
C18 Cd C18 137.10(13) 5_666 6_565 ?
C1 O1 Cd 134.5(2) . . ?
C18 O7 Cd 89.37(17) . 5_666 ?
C18 O8 Cd 90.52(18) . 5_666 ?
C3 N1 C2 116.3(3) . . ?
C3 N1 C5 125.1(3) . . ?
C5 N1 C2 117.8(3) . . ?
C15 N2 C16 125.3(3) . . ?
C15 N2 C17 116.3(2) . . ?
C16 N2 C17 118.1(3) . . ?
O1 C1 C2 117.4(3) . . ?
O2 C1 O1 123.2(3) . . ?
O2 C1 C2 119.5(3) . . ?
N1 C2 C1 111.2(2) . . ?
N1 C2 H2A 109.4 . . ?
N1 C2 H2B 109.4 . . ?
C1 C2 H2A 109.4 . . ?
C1 C2 H2B 109.4 . . ?
H2A C2 H2B 108.0 . . ?
O3 C3 N1 120.2(3) . . ?
O3 C3 C4 122.1(3) . . ?
N1 C3 C4 117.6(3) . . ?
C7 C4 C3 120.4(3) . . ?
C7 C4 C8 120.5(3) . . ?
C8 C4 C3 119.1(3) . . ?
O4 C5 N1 120.7(3) . . ?
O4 C5 C6 122.3(3) . . ?
N1 C5 C6 117.0(3) . . ?
C8 C6 C5 119.6(3) . . ?
C9 C6 C5 120.3(3) . . ?
C9 C6 C8 120.1(3) . . ?
C4 C7 H7 119.9 . . ?
C4 C7 C10 120.1(3) . . ?
C10 C7 H7 119.9 . . ?
C4 C8 C12 119.0(3) . . ?
C6 C8 C4 121.4(3) . . ?
C6 C8 C12 119.6(3) . . ?
C6 C9 H9 119.7 . . ?
C6 C9 C13 120.5(3) . . ?
C13 C9 H9 119.7 . . ?
C7 C10 H10 119.6 . . ?
C11 C10 C7 120.8(3) . . ?
C11 C10 H10 119.6 . . ?
C10 C11 C12 120.2(3) . . ?
C10 C11 C15 120.6(3) . . ?
C12 C11 C15 119.2(3) . . ?
C11 C12 C8 119.4(3) . . ?
C11 C12 C14 121.5(3) . . ?
C14 C12 C8 119.1(3) . . ?
C9 C13 H13 119.7 . . ?
C14 C13 C9 120.6(3) . . ?
C14 C13 H13 119.7 . . ?
C12 C14 C16 119.8(3) . . ?
C13 C14 C12 120.2(3) . . ?
C13 C14 C16 120.0(3) . . ?
O6 C15 N2 119.9(3) . . ?
O6 C15 C11 122.7(3) . . ?
N2 C15 C11 117.4(3) . . ?
O5 C16 N2 120.7(3) . . ?
O5 C16 C14 122.8(3) . . ?
N2 C16 C14 116.6(3) . . ?
N2 C17 H17A 109.3 . . ?
N2 C17 H17B 109.3 . . ?
N2 C17 C18 111.4(2) . . ?
H17A C17 H17B 108.0 . . ?
C18 C17 H17A 109.3 . . ?
C18 C17 H17B 109.3 . . ?
O7 C18 Cd 62.71(16) . 5_666 ?
O7 C18 O8 123.1(3) . . ?
O7 C18 C17 119.7(3) . . ?
O8 C18 Cd 61.31(15) . 5_666 ?
O8 C18 C17 117.3(3) . . ?
C17 C18 Cd 169.4(2) . 5_666 ?
H3A N3 H3B 107.7 . . ?
C19 N3 H3A 108.9 . . ?
C19 N3 H3B 108.9 . . ?
C19 N3 C20 113.5(4) . . ?
C20 N3 H3A 108.9 . . ?
C20 N3 H3B 108.9 . . ?
N3 C19 H19A 109.5 . . ?
N3 C19 H19B 109.5 . . ?
N3 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
N3 C20 H20A 109.5 . . ?
N3 C20 H20B 109.5 . . ?
N3 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?

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
Cd O1 C1 O2 160.0(2) . . . . ?
Cd O1 C1 C2 -19.3(5) . . . . ?
Cd O7 C18 O8 -11.4(3) 5_666 . . . ?
Cd O7 C18 C17 168.3(3) 5_666 . . . ?
Cd O8 C18 O7 11.6(3) 5_666 . . . ?
Cd O8 C18 C17 -168.2(3) 5_666 . . . ?
O1 C1 C2 N1 175.2(3) . . . . ?
O2 C1 C2 N1 -4.1(4) . . . . ?
O3 C3 C4 C7 -2.3(5) . . . . ?
O3 C3 C4 C8 177.4(3) . . . . ?
O4 C5 C6 C8 -179.9(3) . . . . ?
O4 C5 C6 C9 0.3(5) . . . . ?
N1 C3 C4 C7 177.5(3) . . . . ?
N1 C3 C4 C8 -2.8(4) . . . . ?
N1 C5 C6 C8 0.5(4) . . . . ?
N1 C5 C6 C9 -179.2(3) . . . . ?
N2 C17 C18 Cd 79.5(12) . . . 5_666 ?
N2 C17 C18 O7 -20.6(4) . . . . ?
N2 C17 C18 O8 159.1(3) . . . . ?
C2 N1 C3 O3 -5.6(4) . . . . ?
C2 N1 C3 C4 174.6(3) . . . . ?
C2 N1 C5 O4 7.2(5) . . . . ?
C2 N1 C5 C6 -173.3(3) . . . . ?
C3 N1 C2 C1 -79.0(3) . . . . ?
C3 N1 C5 O4 176.7(3) . . . . ?
C3 N1 C5 C6 -3.8(5) . . . . ?
C3 C4 C7 C10 -179.0(3) . . . . ?
C3 C4 C8 C6 -0.1(4) . . . . ?
C3 C4 C8 C12 179.9(3) . . . . ?
C4 C7 C10 C11 -1.0(5) . . . . ?
C4 C8 C12 C11 -0.7(4) . . . . ?
C4 C8 C12 C14 179.1(3) . . . . ?
C5 N1 C2 C1 91.5(3) . . . . ?
C5 N1 C3 O3 -175.3(3) . . . . ?
C5 N1 C3 C4 4.9(4) . . . . ?
C5 C6 C8 C4 1.2(4) . . . . ?
C5 C6 C8 C12 -178.7(3) . . . . ?
C5 C6 C9 C13 179.8(3) . . . . ?
C6 C8 C12 C11 179.2(2) . . . . ?
C6 C8 C12 C14 -0.9(4) . . . . ?
C6 C9 C13 C14 -1.3(5) . . . . ?
C7 C4 C8 C6 179.6(3) . . . . ?
C7 C4 C8 C12 -0.4(4) . . . . ?
C7 C10 C11 C12 -0.1(4) . . . . ?
C7 C10 C11 C15 178.5(3) . . . . ?
C8 C4 C7 C10 1.3(4) . . . . ?
C8 C6 C9 C13 0.1(4) . . . . ?
C8 C12 C14 C13 -0.2(4) . . . . ?
C8 C12 C14 C16 177.8(2) . . . . ?
C9 C6 C8 C4 -179.0(3) . . . . ?
C9 C6 C8 C12 1.0(4) . . . . ?
C9 C13 C14 C12 1.4(4) . . . . ?
C9 C13 C14 C16 -176.7(3) . . . . ?
C10 C11 C12 C8 1.0(4) . . . . ?
C10 C11 C12 C14 -178.8(3) . . . . ?
C10 C11 C15 O6 0.6(5) . . . . ?
C10 C11 C15 N2 -178.5(3) . . . . ?
C11 C12 C14 C13 179.6(3) . . . . ?
C11 C12 C14 C16 -2.4(4) . . . . ?
C12 C11 C15 O6 179.2(3) . . . . ?
C12 C11 C15 N2 0.2(4) . . . . ?
C12 C14 C16 O5 -179.7(3) . . . . ?
C12 C14 C16 N2 -0.5(4) . . . . ?
C13 C14 C16 O5 -1.6(5) . . . . ?
C13 C14 C16 N2 177.6(3) . . . . ?
C15 N2 C16 O5 -177.4(3) . . . . ?
C15 N2 C16 C14 3.3(4) . . . . ?
C15 N2 C17 C18 -65.2(4) . . . . ?
C15 C11 C12 C8 -177.7(2) . . . . ?
C15 C11 C12 C14 2.5(4) . . . . ?
C16 N2 C15 O6 177.7(3) . . . . ?
C16 N2 C15 C11 -3.2(4) . . . . ?
C16 N2 C17 C18 109.6(3) . . . . ?
C17 N2 C15 O6 -7.9(4) . . . . ?
C17 N2 C15 C11 171.2(3) . . . . ?
C17 N2 C16 O5 8.3(4) . . . . ?
C17 N2 C16 C14 -171.0(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
