# Supplementary Information (SI) for Journal of Materials Chemistry A.
# 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_1
_database_code_depnum_ccdc_archive 'CCDC 2494196'
loop_
_audit_author_name
_audit_author_address
'Xiong-Feng Ma'
;Xian International University
China
;
_audit_update_record             
;
2025-10-09 deposited with the CCDC.	2026-04-13 downloaded from the CCDC.
;
_audit_creation_date             2025-04-26
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C20 H18 Cd N O6'
_chemical_formula_sum            'C20 H18 Cd N O6'
_chemical_formula_weight         480.75
_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'

_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                   9.0623(2)
_cell_length_b                   10.2537(2)
_cell_length_c                   13.1574(2)
_cell_angle_alpha                103.975(2)
_cell_angle_beta                 94.456(2)
_cell_angle_gamma                90.700(2)
_cell_volume                     1182.23(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    11381
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      76.2320
_cell_measurement_theta_min      3.4170
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    7.665
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.62753
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.43.127a (Rigaku Oxford Diffraction, 2024)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.351
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             482
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0322
_diffrn_reflns_av_unetI/netI     0.0276
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.933
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            13486
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.933
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.718
_diffrn_reflns_theta_min         3.474
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.933
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    109.00 168.00   0.50    0.05    --  107.38 105.00  42.00  118
  2  ω    -28.00  15.00   0.50    0.05    --   46.31 -19.00  30.00   86
  3  ω    -24.00   6.00   0.50    0.05    --   46.31 -57.00   0.00   60
  4  ω    -29.00  -4.00   0.50    0.05    --   46.31 -19.00  60.00   50
  5  ω     22.00  59.00   0.50    0.05    --   46.31 -57.00   0.00   74
  6  ω    -28.00  24.00   0.50    0.05    --   46.31 -19.00-120.00  104
  7  ω     40.00 102.00   0.50    0.05    --  107.38 -77.00 -60.00  124
  8  ω     42.00  68.00   0.50    0.05    --  107.38 -61.00 120.00   52
  9  ω     41.00  67.00   0.50    0.05    --  107.38 -61.00  90.00   52
 10  ω     40.00  65.00   0.50    0.05    --  107.38 -61.00  60.00   50
 11  ω     43.00  68.00   0.50    0.05    --  107.38 -61.00   0.00   50
 12  ω     35.00  68.00   0.50    0.05    --  107.38 -61.00-150.00   66
 13  ω     36.00  99.00   0.50    0.05    --  107.38 -95.00-180.00  126
 14  ω     71.00 111.00   0.50    0.05    --  107.38-125.00-180.00   80
 15  ω     70.00 111.00   0.50    0.05    --  107.38-125.00 -90.00   82
 16  ω     40.00 111.00   0.50    0.05    --  107.38-125.00 -60.00  142
 17  ω     76.00 107.00   0.50    0.05    --  107.38-105.00 -57.00   62
 18  ω     78.00 103.00   0.50    0.05    --  107.38 -95.00 -90.00   50
 19  ω      4.00  68.00   0.50    0.05    --   46.31-105.00 -57.00  128
 20  ω     64.00 107.00   0.50    0.05    --  107.38-125.00 120.00   86
 21  ω     91.00 116.00   0.50    0.05    --  107.38  15.00 -30.00   50
 22  ω    138.00 175.00   0.50    0.05    --  107.38  77.00-180.00   74
 23  ω     89.00 121.00   0.50    0.05    --  107.38  77.00-180.00   64
 24  ω    148.00 173.00   0.50    0.05    --  107.38  15.00 -30.00   50
 25  ω     95.00 175.00   0.50    0.05    --  107.38  45.00  90.00  160
 26  ω    -25.00   1.00   0.50    0.05    --  -46.31  19.00 -90.00   52
 27  ω    -52.00 -27.00   0.50    0.05    --  -97.00  61.00-120.00   50
 28  ω    -50.00 -24.00   0.50    0.05    --  -97.00  45.00   0.00   52
 29  ω    -51.00 -24.00   0.50    0.05    --  -97.00  45.00  60.00   54
 30  ω    -54.00 -25.00   0.50    0.05    --  -97.00  45.00 120.00   58
 31  ω    -53.00 -25.00   0.50    0.05    --  -97.00  45.00  90.00   56
 32  ω    -54.00 -24.00   0.50    0.05    --  -97.00  45.00  30.00   60
 33  ω    -54.00 -25.00   0.50    0.05    --  -97.00  45.00-180.00   58
 34  ω    -51.00 -24.00   0.50    0.05    --  -97.00  45.00-120.00   54
 35  ω    -50.00 -25.00   0.50    0.05    --  -97.00  45.00 -90.00   50
 36  ω    -78.00 -21.00   0.50    0.05    --  -46.31 105.00  42.00  114
 37  ω   -100.00 -66.00   0.50    0.05    --  -97.00 105.00  42.00   68
 38  ω   -108.00 -71.00   0.50    0.05    --  -97.00 109.00 169.06   74
 39  ω   -133.00 -85.00   0.50    0.05    --  -97.00 -45.00   0.00   96
 40  ω   -169.00-143.00   0.50    0.05    --  -97.00 -45.00   0.00   52
 41  ω   -166.00 -84.00   0.50    0.05    --  -97.00 -15.00-180.00  164
 42  ω   -116.00 -28.00   0.50    0.05    --  -46.31 -77.00-150.00  176
 43  ω   -134.00 -92.00   0.50    0.05    --  -97.00-105.00 -57.00   84
 44  ω   -151.00-113.00   0.50    0.05    --  -97.00-125.00   0.00   76
;
_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      -0.0595308000
_diffrn_orient_matrix_UB_12      -0.0528033000
_diffrn_orient_matrix_UB_13      -0.1158279000
_diffrn_orient_matrix_UB_21      -0.0055335000
_diffrn_orient_matrix_UB_22      -0.1443338000
_diffrn_orient_matrix_UB_23      0.0150532000
_diffrn_orient_matrix_UB_31      -0.1597811000
_diffrn_orient_matrix_UB_32      0.0193765000
_diffrn_orient_matrix_UB_33      0.0318893000
_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                4538
_reflns_number_total             4670
_reflns_odcompleteness_completeness 99.36
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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 1.171.43.127a (Rigaku OD, 2024)'
_computing_data_collection       'CrysAlisPro 1.171.43.127a (Rigaku OD, 2024)'
_computing_data_reduction        'CrysAlisPro 1.171.43.127a (Rigaku OD, 2024)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         2.692
_refine_diff_density_min         -1.006
_refine_diff_density_rms         0.181
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.175
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     255
_refine_ls_number_reflns         4670
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0461
_refine_ls_R_factor_gt           0.0440
_refine_ls_restrained_S_all      1.175
_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)+(0.0795P)²+6.4072P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1503
_refine_ls_wR_factor_ref         0.1513
_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 C(H,H,H) groups, All O(H,H) groups
2.a Rotating group:
 O6(H6A,H6B)
2.b Secondary CH2 refined with riding coordinates:
 C19(H19A,H19B), C17(H17A,H17B), C18(H18A,H18B)
2.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C8(H8), C5(H5), C14(H14), C11(H11), C12(H12), C13(H13)
2.d Idealised Me refined as rotating group:
 C20(H20A,H20B,H20C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd 0.45973(4) 0.38866(3) 0.60789(2) 0.01825(14) Uani 1 1 d . . . . .
O2 O 0.4589(4) 0.6496(4) 0.5583(3) 0.0206(7) Uani 1 1 d . . . . .
O3 O 0.4435(4) 1.1541(4) 0.6053(3) 0.0217(7) Uani 1 1 d . . . . .
O5 O 0.2371(4) 0.3726(4) 0.5152(3) 0.0281(8) Uani 1 1 d . . . . .
O4 O 0.6374(4) 1.2759(4) 0.6907(3) 0.0292(9) Uani 1 1 d . . . . .
O1 O 0.5917(5) 0.5773(4) 0.6827(3) 0.0266(8) Uani 1 1 d . . . . .
O6 O 0.3246(6) 0.4452(6) 0.7564(4) 0.0517(14) Uani 1 1 d . . . . .
H6A H 0.345168 0.520563 0.820206 0.078 Uiso 1 1 d R U . . .
H6B H 0.233467 0.399534 0.770794 0.078 Uiso 1 1 d R U . . .
C3 C 0.7232(5) 0.8287(5) 0.7710(4) 0.0171(9) Uani 1 1 d . . . . .
H3 H 0.756044 0.754278 0.796901 0.020 Uiso 1 1 calc R U . . .
C9 C 0.8951(5) 0.9785(5) 0.9110(4) 0.0153(9) Uani 1 1 d . . . . .
C8 C 0.5651(5) 0.9172(5) 0.6494(4) 0.0155(9) Uani 1 1 d . . . . .
H8 H 0.490509 0.903999 0.592634 0.019 Uiso 1 1 calc R U . . .
C4 C 0.7828(5) 0.9569(5) 0.8183(4) 0.0166(9) Uani 1 1 d . . . . .
C2 C 0.6161(5) 0.8080(5) 0.6861(4) 0.0165(9) Uani 1 1 d . . . . .
C5 C 0.7337(5) 1.0652(5) 0.7789(4) 0.0150(9) Uani 1 1 d . . . . .
H5 H 0.775725 1.152653 0.808897 0.018 Uiso 1 1 calc R U . . .
C10 C 1.0443(5) 1.0064(5) 0.9009(4) 0.0170(9) Uani 1 1 d . . . . .
C6 C 0.6240(5) 1.0463(5) 0.6963(4) 0.0156(9) Uani 1 1 d . . . . .
C14 C 1.3018(6) 1.0523(6) 0.9754(4) 0.0254(11) Uani 1 1 d . . . . .
H14 H 1.373252 1.066938 1.034101 0.030 Uiso 1 1 calc R U . . .
C15 C 1.1517(5) 1.0279(5) 0.9901(4) 0.0180(9) Uani 1 1 d . . . . .
N1 N 0.0019(6) 0.3012(6) 0.4552(5) 0.0386(13) Uani 1 1 d . . . . .
C7 C 0.5646(6) 1.1663(5) 0.6617(4) 0.0184(9) Uani 1 1 d . . . . .
C11 C 1.0954(6) 1.0097(6) 0.8006(4) 0.0230(11) Uani 1 1 d . . . . .
H11 H 1.025910 0.995499 0.740748 0.028 Uiso 1 1 calc R U . . .
C1 C 0.5518(6) 0.6692(5) 0.6383(4) 0.0188(10) Uani 1 1 d . . . . .
C12 C 1.2414(6) 1.0327(7) 0.7892(5) 0.0312(13) Uani 1 1 d . . . . .
H12 H 1.273336 1.033890 0.722341 0.037 Uiso 1 1 calc R U . . .
C16 C 0.1228(6) 0.3058(6) 0.5195(5) 0.0306(13) Uani 1 1 d . . . . .
C13 C 1.3461(6) 1.0553(7) 0.8803(5) 0.0314(13) Uani 1 1 d . . . . .
H13 H 1.447679 1.072434 0.873468 0.038 Uiso 1 1 calc R U . . .
C20 C -0.0072(9) 0.3696(8) 0.3699(6) 0.0501(19) Uani 1 1 d . . . . .
H20A H 0.080145 0.429331 0.376806 0.075 Uiso 1 1 calc R U . . .
H20B H -0.096767 0.422504 0.373102 0.075 Uiso 1 1 calc R U . . .
H20C H -0.011059 0.302772 0.302333 0.075 Uiso 1 1 calc R U . . .
C19 C -0.1197(8) 0.2176(11) 0.4761(7) 0.062(3) Uani 1 1 d . . . . .
H19A H -0.143472 0.139049 0.416152 0.075 Uiso 1 1 calc R U . . .
H19B H -0.209889 0.270196 0.490391 0.075 Uiso 1 1 calc R U . . .
C17 C 0.1016(9) 0.2166(10) 0.5923(7) 0.056(2) Uani 1 1 d . . . . .
H17A H 0.165402 0.137754 0.576422 0.067 Uiso 1 1 calc R U . . .
H17B H 0.125186 0.266186 0.666419 0.067 Uiso 1 1 calc R U . . .
C18 C -0.0577(11) 0.1740(13) 0.5728(11) 0.079(3) Uani 1 1 d . . . . .
H18A H -0.111837 0.216587 0.634158 0.095 Uiso 1 1 calc R U . . .
H18B H -0.068623 0.075186 0.560968 0.095 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 O2 2.307(4) 2_666 ?
Cd1 O3 2.399(4) 1_545 ?
Cd1 O5 2.257(4) . ?
Cd1 O4 2.345(4) 1_545 ?
Cd1 O1 2.232(4) . ?
Cd1 O6 2.345(5) . ?
Cd1 C7 2.707(5) 1_545 ?
O2 C1 1.270(6) . ?
O3 C7 1.263(6) . ?
O5 C16 1.248(7) . ?
O4 C7 1.256(6) . ?
O1 C1 1.265(6) . ?
O6 H6A 0.9975 . ?
O6 H6B 0.9974 . ?
C3 H3 0.9500 . ?
C3 C4 1.394(7) . ?
C3 C2 1.395(7) . ?
C9 C4 1.498(7) . ?
C9 C10 1.401(7) . ?
C9 C15 1.416(7) 2_777 ?
C8 H8 0.9500 . ?
C8 C2 1.393(7) . ?
C8 C6 1.399(7) . ?
C4 C5 1.397(7) . ?
C2 C1 1.501(7) . ?
C5 H5 0.9500 . ?
C5 C6 1.390(7) . ?
C10 C15 1.437(7) . ?
C10 C11 1.441(7) . ?
C6 C7 1.503(7) . ?
C14 H14 0.9500 . ?
C14 C15 1.416(7) . ?
C14 C13 1.350(8) . ?
N1 C16 1.324(8) . ?
N1 C20 1.458(11) . ?
N1 C19 1.470(10) . ?
C11 H11 0.9500 . ?
C11 C12 1.367(8) . ?
C12 H12 0.9500 . ?
C12 C13 1.441(8) . ?
C16 C17 1.497(10) . ?
C13 H13 0.9500 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C19 C18 1.517(16) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C17 C18 1.488(12) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Cd1 O3 93.80(13) 2_666 1_545 ?
O2 Cd1 O4 100.87(14) 2_666 1_545 ?
O2 Cd1 O6 165.81(18) 2_666 . ?
O2 Cd1 C7 98.70(14) 2_666 1_545 ?
O3 Cd1 C7 27.81(14) 1_545 1_545 ?
O5 Cd1 O2 81.62(14) . 2_666 ?
O5 Cd1 O3 90.58(13) . 1_545 ?
O5 Cd1 O4 145.94(14) . 1_545 ?
O5 Cd1 O6 85.21(18) . . ?
O5 Cd1 C7 118.35(15) . 1_545 ?
O4 Cd1 O3 55.42(12) 1_545 1_545 ?
O4 Cd1 O6 92.99(19) 1_545 . ?
O4 Cd1 C7 27.62(15) 1_545 1_545 ?
O1 Cd1 O2 98.72(14) . 2_666 ?
O1 Cd1 O3 141.99(13) . 1_545 ?
O1 Cd1 O5 126.61(14) . . ?
O1 Cd1 O4 86.91(13) . 1_545 ?
O1 Cd1 O6 84.92(17) . . ?
O1 Cd1 C7 114.35(14) . 1_545 ?
O6 Cd1 O3 91.58(17) . 1_545 ?
O6 Cd1 C7 92.17(19) . 1_545 ?
C1 O2 Cd1 120.1(3) . 2_666 ?
C7 O3 Cd1 89.8(3) . 1_565 ?
C16 O5 Cd1 130.5(4) . . ?
C7 O4 Cd1 92.5(3) . 1_565 ?
C1 O1 Cd1 109.4(3) . . ?
Cd1 O6 H6A 128.0 . . ?
Cd1 O6 H6B 128.2 . . ?
H6A O6 H6B 103.8 . . ?
C4 C3 H3 119.5 . . ?
C4 C3 C2 120.9(4) . . ?
C2 C3 H3 119.5 . . ?
C10 C9 C4 120.8(4) . . ?
C10 C9 C15 120.1(4) . 2_777 ?
C15 C9 C4 119.1(4) 2_777 . ?
C2 C8 H8 120.1 . . ?
C2 C8 C6 119.8(4) . . ?
C6 C8 H8 120.1 . . ?
C3 C4 C9 120.5(4) . . ?
C3 C4 C5 118.8(4) . . ?
C5 C4 C9 120.7(4) . . ?
C3 C2 C1 119.7(4) . . ?
C8 C2 C3 119.8(4) . . ?
C8 C2 C1 120.5(4) . . ?
C4 C5 H5 119.6 . . ?
C6 C5 C4 120.7(4) . . ?
C6 C5 H5 119.6 . . ?
C9 C10 C15 120.8(4) . . ?
C9 C10 C11 121.2(4) . . ?
C15 C10 C11 118.0(4) . . ?
C8 C6 C7 120.6(4) . . ?
C5 C6 C8 120.0(4) . . ?
C5 C6 C7 119.4(4) . . ?
C15 C14 H14 119.1 . . ?
C13 C14 H14 119.1 . . ?
C13 C14 C15 121.9(5) . . ?
C9 C15 C10 119.1(4) 2_777 . ?
C14 C15 C9 122.2(5) . 2_777 ?
C14 C15 C10 118.7(5) . . ?
C16 N1 C20 122.8(6) . . ?
C16 N1 C19 113.7(7) . . ?
C20 N1 C19 123.5(6) . . ?
O3 C7 Cd1 62.4(3) . 1_565 ?
O3 C7 C6 119.2(4) . . ?
O4 C7 Cd1 59.9(3) . 1_565 ?
O4 C7 O3 122.3(5) . . ?
O4 C7 C6 118.5(5) . . ?
C6 C7 Cd1 177.6(4) . 1_565 ?
C10 C11 H11 119.2 . . ?
C12 C11 C10 121.7(5) . . ?
C12 C11 H11 119.2 . . ?
O2 C1 C2 119.6(4) . . ?
O1 C1 O2 123.3(5) . . ?
O1 C1 C2 117.1(4) . . ?
C11 C12 H12 120.5 . . ?
C11 C12 C13 118.9(5) . . ?
C13 C12 H12 120.5 . . ?
O5 C16 N1 123.3(6) . . ?
O5 C16 C17 126.7(6) . . ?
N1 C16 C17 110.0(6) . . ?
C14 C13 C12 120.8(5) . . ?
C14 C13 H13 119.6 . . ?
C12 C13 H13 119.6 . . ?
N1 C20 H20A 109.5 . . ?
N1 C20 H20B 109.5 . . ?
N1 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
N1 C19 H19A 111.2 . . ?
N1 C19 H19B 111.2 . . ?
N1 C19 C18 103.1(6) . . ?
H19A C19 H19B 109.1 . . ?
C18 C19 H19A 111.2 . . ?
C18 C19 H19B 111.2 . . ?
C16 C17 H17A 110.8 . . ?
C16 C17 H17B 110.8 . . ?
H17A C17 H17B 108.9 . . ?
C18 C17 C16 104.6(7) . . ?
C18 C17 H17A 110.8 . . ?
C18 C17 H17B 110.8 . . ?
C19 C18 H18A 110.2 . . ?
C19 C18 H18B 110.2 . . ?
C17 C18 C19 107.7(8) . . ?
C17 C18 H18A 110.2 . . ?
C17 C18 H18B 110.2 . . ?
H18A C18 H18B 108.5 . . ?

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 O2 C1 O1 -96.6(5) 2_666 . . . ?
Cd1 O2 C1 C2 85.2(5) 2_666 . . . ?
Cd1 O3 C7 O4 -1.6(5) 1_565 . . . ?
Cd1 O3 C7 C6 178.0(4) 1_565 . . . ?
Cd1 O5 C16 N1 -176.1(4) . . . . ?
Cd1 O5 C16 C17 1.3(10) . . . . ?
Cd1 O4 C7 O3 1.7(5) 1_565 . . . ?
Cd1 O4 C7 C6 -178.0(4) 1_565 . . . ?
Cd1 O1 C1 O2 -5.1(6) . . . . ?
Cd1 O1 C1 C2 173.2(3) . . . . ?
O5 C16 C17 C18 174.0(8) . . . . ?
C3 C4 C5 C6 2.0(7) . . . . ?
C3 C2 C1 O2 -177.0(5) . . . . ?
C3 C2 C1 O1 4.6(7) . . . . ?
C9 C4 C5 C6 -176.7(4) . . . . ?
C9 C10 C15 C9 -0.4(8) . . . 2_777 ?
C9 C10 C15 C14 178.3(5) . . . . ?
C9 C10 C11 C12 -178.0(5) . . . . ?
C8 C2 C1 O2 5.8(7) . . . . ?
C8 C2 C1 O1 -172.6(5) . . . . ?
C8 C6 C7 O3 13.7(7) . . . . ?
C8 C6 C7 O4 -166.7(5) . . . . ?
C4 C3 C2 C8 -1.5(7) . . . . ?
C4 C3 C2 C1 -178.7(4) . . . . ?
C4 C9 C10 C15 179.6(4) . . . . ?
C4 C9 C10 C11 -2.6(7) . . . . ?
C4 C5 C6 C8 -2.1(7) . . . . ?
C4 C5 C6 C7 174.9(4) . . . . ?
C2 C3 C4 C9 178.5(4) . . . . ?
C2 C3 C4 C5 -0.2(7) . . . . ?
C2 C8 C6 C5 0.3(7) . . . . ?
C2 C8 C6 C7 -176.6(4) . . . . ?
C5 C6 C7 O3 -163.3(4) . . . . ?
C5 C6 C7 O4 16.3(7) . . . . ?
C10 C9 C4 C3 107.4(6) . . . . ?
C10 C9 C4 C5 -73.9(6) . . . . ?
C10 C11 C12 C13 -0.5(10) . . . . ?
C6 C8 C2 C3 1.4(7) . . . . ?
C6 C8 C2 C1 178.6(4) . . . . ?
C15 C9 C4 C3 -73.4(6) 2_777 . . . ?
C15 C9 C4 C5 105.3(5) 2_777 . . . ?
C15 C9 C10 C15 0.4(8) 2_777 . . . ?
C15 C9 C10 C11 178.2(5) 2_777 . . . ?
C15 C10 C11 C12 -0.1(8) . . . . ?
C15 C14 C13 C12 -0.4(10) . . . . ?
N1 C16 C17 C18 -8.3(10) . . . . ?
N1 C19 C18 C17 -8.4(11) . . . . ?
C11 C10 C15 C9 -178.3(5) . . . 2_777 ?
C11 C10 C15 C14 0.5(7) . . . . ?
C11 C12 C13 C14 0.7(10) . . . . ?
C16 N1 C19 C18 3.4(9) . . . . ?
C16 C17 C18 C19 10.1(12) . . . . ?
C13 C14 C15 C9 178.5(6) . . . 2_777 ?
C13 C14 C15 C10 -0.2(9) . . . . ?
C20 N1 C16 O5 2.7(9) . . . . ?
C20 N1 C16 C17 -175.2(7) . . . . ?
C20 N1 C19 C18 -178.4(8) . . . . ?
C19 N1 C16 O5 -179.1(6) . . . . ?
C19 N1 C16 C17 3.0(8) . . . . ?

_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 -0.354 0.500 0.000 344.0 98.6 ?

_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 3.641
_oxdiff_exptl_absorpt_empirical_full_min 0.663
