# 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. 
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data_dd
_database_code_depnum_ccdc_archive 'CCDC 2293481'
loop_
_audit_author_name
_audit_author_address
'Yongsheng Yang'
;Shenyang Normal University
China
;
_audit_update_record             
;
2023-09-07 deposited with the CCDC.	2026-01-12 downloaded from the CCDC.
;
_audit_creation_date             2023-03-22
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        1
_chemical_formula_moiety         '2(C33 H22 Cd N2 O4)'
_chemical_formula_sum            'C66 H44 Cd2 N4 O8'
_chemical_formula_weight         1245.85
_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           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   23.1894(11)
_cell_length_b                   23.0008(9)
_cell_length_c                   10.0936(4)
_cell_angle_alpha                90
_cell_angle_beta                 97.3350(10)
_cell_angle_gamma                90
_cell_volume                     5339.6(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9617
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      ?
_cell_measurement_theta_min      ?
_shelx_estimated_absorpt_T_max   0.966
_shelx_estimated_absorpt_T_min   0.950
_exptl_absorpt_coefficient_mu    0.860
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6679
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0742 before and 0.0642 after correction.
The Ratio of minimum to maximum transmission is 0.8963.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'metallic light colourless'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.550
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2512
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.04
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0614
_diffrn_reflns_av_unetI/netI     0.0333
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            121925
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.041
_diffrn_reflns_theta_max         25.041
_diffrn_reflns_theta_min         2.219
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_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                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7186
_reflns_number_total             9411
_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 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.705
_refine_diff_density_min         -0.846
_refine_diff_density_rms         0.086
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     721
_refine_ls_number_reflns         9411
_refine_ls_number_restraints     1032
_refine_ls_R_factor_all          0.0652
_refine_ls_R_factor_gt           0.0427
_refine_ls_restrained_S_all      1.102
_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)+(0.0184P)²+20.2824P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0799
_refine_ls_wR_factor_ref         0.0901
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
2. Uiso/Uaniso restraints and constraints
C33 \\sim C24 \\sim C18 \\sim C47 \\sim C15 \\sim C61 \\sim C48 \\sim C6 \\sim
C25 \\sim C23 \\sim C39 \\sim C55 \\sim C7 \\sim C51 \\sim C42 \\sim C16 \\sim
C1 \\sim C19 \\sim C5 \\sim C27 \\sim C8 \\sim C66 \\sim C28 \\sim C26 \\sim
C38 \\sim C2 \\sim C9 \\sim C41 \\sim C60 \\sim C49 \\sim C56 \\sim C40 \\sim
C50 \\sim C43 \\sim C10 \\sim C14 \\sim C32 \\sim C59 \\sim C34 \\sim C17 \\sim
C54 \\sim C22 \\sim C3 \\sim C4 \\sim C20 \\sim C58 \\sim C29 \\sim C11 \\sim
C36 \\sim C53 \\sim C46 \\sim C21 \\sim C65 \\sim C31 \\sim C37 \\sim C57 \\sim
C12 \\sim C35 \\sim C30 \\sim C44 \\sim C13 \\sim C52 \\sim C63 \\sim C62 \\sim
C45 \\sim C64: within 2.7A with sigma of 0.004 and sigma for terminal atoms of
0.008
N1 \\sim N4 \\sim N3 \\sim N2: within 2.7A with sigma of 0.004 and sigma for
terminal atoms of 0.008
3.a Aromatic/amide H refined with riding coordinates:
 N3(H3A), N2(H2), C18(H18), C51(H51), C16(H16), C1(H1), C19(H19), C28(H28),
 C2(H2A), C49(H49), C40(H40), C50(H50), C43(H43), C10(H10), C14(H14), C32(H32),
 C34(H34), C17(H17), C54(H54), C22(H22), C3(H3), C4(H4), C20(H20), C58(H58),
 C29(H29), C11(H11), C36(H36), C53(H53), C46(H46), C21(H21), C65(H65), C31(H31),
  C37(H37), C57(H57), C12(H12), C35(H35), C30(H30), C44(H44), C13(H13),
 C52(H52), C63(H63), C62(H62), C45(H45), C64(H64)
;
_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 0.49221(2) 0.47551(2) 0.64158(3) 0.02437(9) Uani 1 1 d . . . . .
Cd2 Cd 0.98911(2) 0.52509(2) 0.85423(3) 0.02711(9) Uani 1 1 d . . . . .
O1 O 0.49209(14) 0.42813(12) 0.3170(3) 0.0360(7) Uani 1 1 d . . . . .
O2 O 0.49502(15) 0.39409(12) 0.5238(3) 0.0400(8) Uani 1 1 d . . . . .
O4 O 0.58820(13) 0.47097(15) 0.6789(3) 0.0458(8) Uani 1 1 d . . . . .
N1 N 0.46031(16) 0.45394(15) 0.8314(3) 0.0327(8) Uani 1 1 d . U . . .
O6 O 0.94538(13) 0.54786(14) 1.1632(3) 0.0400(8) Uani 1 1 d . . . . .
O5 O 0.92340(14) 0.57504(15) 0.9514(3) 0.0433(8) Uani 1 1 d . . . . .
O7 O 0.92751(14) 0.45032(14) 0.8400(3) 0.0444(8) Uani 1 1 d . . . . .
O3 O 0.59430(14) 0.50130(16) 0.4716(3) 0.0492(9) Uani 1 1 d . . . . .
O8 O 0.93917(15) 0.41812(15) 1.0494(3) 0.0491(9) Uani 1 1 d . . . . .
N4 N 0.98522(16) 0.56043(16) 0.6497(3) 0.0351(8) Uani 1 1 d . U . . .
N3 N 0.96804(18) 0.57424(18) 0.4356(4) 0.0435(9) Uani 1 1 d . U . . .
H3A H 0.951343 0.572335 0.354569 0.052 Uiso 1 1 calc R . . . .
N2 N 0.45543(18) 0.43278(17) 1.0399(4) 0.0436(9) Uani 1 1 d . U . . .
H2 H 0.465118 0.420319 1.119974 0.052 Uiso 1 1 calc R . . . .
C33 C 0.6160(2) 0.4877(2) 0.5872(5) 0.0384(9) Uani 1 1 d . U . . .
C24 C 0.7028(2) 0.5429(2) 0.6903(5) 0.0409(7) Uani 1 1 d . U . . .
C18 C 0.4883(2) 0.4310(2) 0.9424(5) 0.0416(10) Uani 1 1 d . U . . .
H18 H 0.525729 0.415910 0.950229 0.050 Uiso 1 1 calc R . . . .
C47 C 0.8732(2) 0.6202(2) 1.1148(5) 0.0383(7) Uani 1 1 d . U . . .
C15 C 0.49377(19) 0.38731(18) 0.4009(4) 0.0317(8) Uani 1 1 d . U . . .
C61 C 0.8704(2) 0.3713(2) 0.8899(5) 0.0467(8) Uani 1 1 d . U . . .
C48 C 0.91727(19) 0.5779(2) 1.0722(5) 0.0350(9) Uani 1 1 d . U . . .
C6 C 0.4510(2) 0.28691(19) 0.3750(5) 0.0381(7) Uani 1 1 d . U . . .
C25 C 0.6809(2) 0.4935(2) 0.6201(5) 0.0401(8) Uani 1 1 d . U . . .
C23 C 0.7648(2) 0.5496(2) 0.7232(5) 0.0444(8) Uani 1 1 d . U . . .
C39 C 0.8311(2) 0.5997(2) 1.1933(5) 0.0416(7) Uani 1 1 d . U . . .
C55 C 0.8122(2) 0.3827(2) 0.9067(5) 0.0508(8) Uani 1 1 d . U . . .
C7 C 0.4942(2) 0.32633(19) 0.3477(4) 0.0365(7) Uani 1 1 d . U . . .
C51 C 0.9501(2) 0.5484(2) 0.5407(5) 0.0426(10) Uani 1 1 d . U . . .
H51 H 0.917209 0.525016 0.537423 0.051 Uiso 1 1 calc R . . . .
C42 C 0.8745(2) 0.6790(2) 1.0783(5) 0.0424(7) Uani 1 1 d . U . . .
C16 C 0.4073(2) 0.4705(2) 0.8642(5) 0.0446(10) Uani 1 1 d . U . . .
H16 H 0.377998 0.488160 0.806616 0.053 Uiso 1 1 calc R . . . .
C1 C 0.4055(2) 0.3007(2) 0.4526(5) 0.0423(8) Uani 1 1 d . U . . .
H1 H 0.404694 0.337275 0.491664 0.051 Uiso 1 1 calc R . . . .
C19 C 0.6665(2) 0.5878(2) 0.7300(5) 0.0443(8) Uani 1 1 d . U . . .
H19 H 0.626389 0.584634 0.708262 0.053 Uiso 1 1 calc R . . . .
C5 C 0.4506(2) 0.2296(2) 0.3186(5) 0.0419(8) Uani 1 1 d . U . . .
C27 C 0.7799(2) 0.4582(2) 0.6133(5) 0.0462(8) Uani 1 1 d . U . . .
C8 C 0.5378(2) 0.3101(2) 0.2700(5) 0.0414(7) Uani 1 1 d . U . . .
C66 C 0.9163(2) 0.4170(2) 0.9302(5) 0.0407(9) Uani 1 1 d . U . . .
C28 C 0.8009(2) 0.5071(2) 0.6837(5) 0.0472(8) Uani 1 1 d . U . . .
H28 H 0.840844 0.511431 0.705089 0.057 Uiso 1 1 calc R . . . .
C26 C 0.7182(2) 0.4506(2) 0.5800(5) 0.0449(7) Uani 1 1 d . U . . .
C38 C 0.7900(2) 0.6398(2) 1.2354(5) 0.0460(8) Uani 1 1 d . U . . .
C2 C 0.3634(2) 0.2618(2) 0.4704(5) 0.0485(9) Uani 1 1 d . U . . .
H2A H 0.334458 0.271911 0.521887 0.058 Uiso 1 1 calc R . . . .
C9 C 0.5377(2) 0.2518(2) 0.2193(5) 0.0454(8) Uani 1 1 d . U . . .
C41 C 0.8345(2) 0.7188(2) 1.1256(5) 0.0470(8) Uani 1 1 d . U . . .
C60 C 0.8862(2) 0.3199(2) 0.8294(5) 0.0520(8) Uani 1 1 d . U . . .
C49 C 1.0276(2) 0.5955(2) 0.6102(5) 0.0483(11) Uani 1 1 d . U . . .
H49 H 1.058808 0.611027 0.666006 0.058 Uiso 1 1 calc R . . . .
C56 C 0.7681(2) 0.3413(3) 0.8570(6) 0.0566(8) Uani 1 1 d . U . . .
C40 C 0.7934(2) 0.6978(2) 1.2015(5) 0.0489(8) Uani 1 1 d . U . . .
H40 H 0.767000 0.723718 1.230872 0.059 Uiso 1 1 calc R . . . .
C50 C 1.0167(2) 0.6038(2) 0.4779(5) 0.0511(11) Uani 1 1 d . U . . .
H50 H 1.038647 0.625793 0.425516 0.061 Uiso 1 1 calc R . . . .
C43 C 0.9150(2) 0.7025(2) 0.9970(5) 0.0496(9) Uani 1 1 d . U . . .
H43 H 0.941301 0.678043 0.962386 0.060 Uiso 1 1 calc R . . . .
C10 C 0.4940(2) 0.2140(2) 0.2445(5) 0.0462(8) Uani 1 1 d . U . . .
H10 H 0.494023 0.176528 0.209921 0.055 Uiso 1 1 calc R . . . .
C14 C 0.5837(2) 0.3479(2) 0.2421(5) 0.0476(9) Uani 1 1 d . U . . .
H14 H 0.584872 0.385824 0.274241 0.057 Uiso 1 1 calc R . . . .
C32 C 0.6973(2) 0.4000(2) 0.5099(5) 0.0517(9) Uani 1 1 d . U . . .
H32 H 0.657499 0.394131 0.490197 0.062 Uiso 1 1 calc R . . . .
C59 C 0.8410(3) 0.2792(2) 0.7811(5) 0.0577(9) Uani 1 1 d . U . . .
C34 C 0.8257(2) 0.5402(2) 1.2307(5) 0.0463(9) Uani 1 1 d . U . . .
H34 H 0.851995 0.512945 1.205800 0.056 Uiso 1 1 calc R . . . .
C17 C 0.4043(2) 0.4573(2) 0.9929(5) 0.0486(11) Uani 1 1 d . U . . .
H17 H 0.373024 0.463832 1.040061 0.058 Uiso 1 1 calc R . . . .
C54 C 0.7944(2) 0.4346(3) 0.9638(5) 0.0555(9) Uani 1 1 d . U . . .
H54 H 0.822410 0.461744 0.996355 0.067 Uiso 1 1 calc R . . . .
C22 C 0.7856(2) 0.5998(2) 0.7976(5) 0.0496(9) Uani 1 1 d . U . . .
H22 H 0.825407 0.604418 0.821171 0.060 Uiso 1 1 calc R . . . .
C3 C 0.3629(2) 0.2059(2) 0.4120(5) 0.0501(9) Uani 1 1 d . U . . .
H3 H 0.333397 0.179767 0.423876 0.060 Uiso 1 1 calc R . . . .
C4 C 0.4046(2) 0.1908(2) 0.3403(5) 0.0477(9) Uani 1 1 d . U . . .
H4 H 0.403914 0.153794 0.303037 0.057 Uiso 1 1 calc R . . . .
C20 C 0.6888(2) 0.6350(2) 0.7988(5) 0.0501(9) Uani 1 1 d . U . . .
H20 H 0.664113 0.663973 0.822620 0.060 Uiso 1 1 calc R . . . .
C58 C 0.7844(3) 0.2915(3) 0.7972(6) 0.0607(9) Uani 1 1 d . U . . .
H58 H 0.755773 0.264694 0.766166 0.073 Uiso 1 1 calc R . . . .
C29 C 0.8169(2) 0.4142(2) 0.5714(5) 0.0528(9) Uani 1 1 d . U . . .
H29 H 0.857011 0.418186 0.591567 0.063 Uiso 1 1 calc R . . . .
C11 C 0.5819(2) 0.2350(2) 0.1411(5) 0.0539(9) Uani 1 1 d . U . . .
H11 H 0.581702 0.197613 0.106178 0.065 Uiso 1 1 calc R . . . .
C36 C 0.7434(2) 0.5627(3) 1.3435(5) 0.0558(10) Uani 1 1 d . U . . .
H36 H 0.714884 0.550039 1.393629 0.067 Uiso 1 1 calc R . . . .
C53 C 0.7376(3) 0.4459(3) 0.9726(6) 0.0631(10) Uani 1 1 d . U . . .
H53 H 0.726908 0.480229 1.011697 0.076 Uiso 1 1 calc R . . . .
C46 C 0.8373(2) 0.7789(2) 1.0924(6) 0.0547(9) Uani 1 1 d . U . . .
H46 H 0.811063 0.804738 1.122873 0.066 Uiso 1 1 calc R . . . .
C21 C 0.7495(2) 0.6403(2) 0.8343(5) 0.0531(10) Uani 1 1 d . U . . .
H21 H 0.764416 0.672281 0.883639 0.064 Uiso 1 1 calc R . . . .
C65 C 0.9442(3) 0.3064(2) 0.8136(5) 0.0568(9) Uani 1 1 d . U . . .
H65 H 0.973741 0.331907 0.846253 0.068 Uiso 1 1 calc R . . . .
C31 C 0.7350(2) 0.3599(3) 0.4711(6) 0.0575(10) Uani 1 1 d . U . . .
H31 H 0.720891 0.327356 0.422692 0.069 Uiso 1 1 calc R . . . .
C37 C 0.7464(2) 0.6189(2) 1.3116(5) 0.0532(9) Uani 1 1 d . U . . .
H37 H 0.719681 0.644865 1.339380 0.064 Uiso 1 1 calc R . . . .
C57 C 0.7086(3) 0.3563(3) 0.8686(6) 0.0641(10) Uani 1 1 d . U . . .
H57 H 0.679085 0.330573 0.837058 0.077 Uiso 1 1 calc R . . . .
C12 C 0.6236(3) 0.2724(2) 0.1170(5) 0.0577(10) Uani 1 1 d . U . . .
H12 H 0.651816 0.260662 0.064838 0.069 Uiso 1 1 calc R . . . .
C35 C 0.7831(2) 0.5227(3) 1.3019(5) 0.0547(10) Uani 1 1 d . U . . .
H35 H 0.780057 0.483549 1.323406 0.066 Uiso 1 1 calc R . . . .
C30 C 0.7955(2) 0.3677(3) 0.5042(5) 0.0574(10) Uani 1 1 d . U . . .
H30 H 0.820839 0.339706 0.478470 0.069 Uiso 1 1 calc R . . . .
C44 C 0.9153(3) 0.7604(2) 0.9698(6) 0.0582(10) Uani 1 1 d . U . . .
H44 H 0.942072 0.774777 0.916967 0.070 Uiso 1 1 calc R . . . .
C13 C 0.6254(3) 0.3295(3) 0.1700(5) 0.0560(10) Uani 1 1 d . U . . .
H13 H 0.655431 0.354405 0.155031 0.067 Uiso 1 1 calc R . . . .
C52 C 0.6951(3) 0.4056(3) 0.9225(6) 0.0667(11) Uani 1 1 d . U . . .
H52 H 0.656241 0.413973 0.927635 0.080 Uiso 1 1 calc R . . . .
C63 C 0.9126(3) 0.2185(3) 0.6988(6) 0.0674(11) Uani 1 1 d . U . . .
H63 H 0.921967 0.185549 0.652657 0.081 Uiso 1 1 calc R . . . .
C62 C 0.8583(3) 0.2281(3) 0.7127(6) 0.0660(10) Uani 1 1 d . U . . .
H62 H 0.830133 0.201545 0.677951 0.079 Uiso 1 1 calc R . . . .
C45 C 0.8765(3) 0.7989(3) 1.0189(6) 0.0606(10) Uani 1 1 d . U . . .
H45 H 0.878227 0.838400 1.000219 0.073 Uiso 1 1 calc R . . . .
C64 C 0.9578(3) 0.2563(3) 0.7509(6) 0.0653(10) Uani 1 1 d . U . . .
H64 H 0.996260 0.247363 0.742875 0.078 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 Cd1 3.1358(6) 3_666 ?
Cd1 O1 2.276(3) 3_666 ?
Cd1 O2 2.224(3) . ?
Cd1 O4 2.212(3) . ?
Cd1 N1 2.197(3) . ?
Cd1 O3 2.243(3) 3_666 ?
Cd2 Cd2 3.1412(6) 3_767 ?
Cd2 O6 2.285(3) 3_767 ?
Cd2 O5 2.233(3) . ?
Cd2 O7 2.229(3) . ?
Cd2 O8 2.237(3) 3_767 ?
Cd2 N4 2.210(3) . ?
O1 C15 1.262(5) . ?
O2 C15 1.246(5) . ?
O4 C33 1.253(5) . ?
N1 C18 1.329(6) . ?
N1 C16 1.366(6) . ?
O6 C48 1.262(5) . ?
O5 C48 1.247(5) . ?
O7 C66 1.242(5) . ?
O3 C33 1.250(5) . ?
O8 C66 1.251(5) . ?
N4 C51 1.313(6) . ?
N4 C49 1.369(6) . ?
N3 C51 1.328(6) . ?
N3 C50 1.339(7) . ?
N2 C18 1.319(6) . ?
N2 C17 1.343(6) . ?
C33 C25 1.506(6) . ?
C24 C25 1.400(7) . ?
C24 C23 1.441(7) . ?
C24 C19 1.422(7) . ?
C47 C48 1.514(6) . ?
C47 C39 1.413(7) . ?
C47 C42 1.403(7) . ?
C15 C7 1.503(6) . ?
C61 C55 1.407(7) . ?
C61 C66 1.516(7) . ?
C61 C60 1.400(7) . ?
C6 C7 1.405(6) . ?
C6 C1 1.428(7) . ?
C6 C5 1.436(6) . ?
C25 C26 1.406(7) . ?
C23 C28 1.379(7) . ?
C23 C22 1.426(7) . ?
C39 C38 1.431(7) . ?
C39 C34 1.430(7) . ?
C55 C56 1.440(7) . ?
C55 C54 1.410(8) . ?
C7 C8 1.406(7) . ?
C42 C41 1.430(7) . ?
C42 C43 1.429(7) . ?
C16 C17 1.344(7) . ?
C1 C2 1.353(7) . ?
C19 C20 1.356(7) . ?
C5 C10 1.378(7) . ?
C5 C4 1.428(7) . ?
C27 C28 1.386(7) . ?
C27 C26 1.437(7) . ?
C27 C29 1.425(7) . ?
C8 C9 1.435(7) . ?
C8 C14 1.429(7) . ?
C26 C32 1.414(7) . ?
C38 C40 1.381(7) . ?
C38 C37 1.428(7) . ?
C2 C3 1.413(7) . ?
C9 C10 1.382(7) . ?
C9 C11 1.425(7) . ?
C41 C40 1.383(7) . ?
C41 C46 1.427(7) . ?
C60 C59 1.441(8) . ?
C60 C65 1.409(8) . ?
C49 C50 1.341(7) . ?
C56 C58 1.371(8) . ?
C56 C57 1.442(8) . ?
C43 C44 1.359(7) . ?
C14 C13 1.351(7) . ?
C32 C31 1.364(7) . ?
C59 C58 1.372(8) . ?
C59 C62 1.446(8) . ?
C34 C35 1.356(7) . ?
C54 C53 1.359(8) . ?
C22 C21 1.337(7) . ?
C3 C4 1.326(7) . ?
C20 C21 1.412(7) . ?
C29 C30 1.330(8) . ?
C11 C12 1.340(8) . ?
C36 C37 1.336(7) . ?
C36 C35 1.403(7) . ?
C53 C52 1.398(8) . ?
C46 C45 1.326(8) . ?
C65 C64 1.370(8) . ?
C31 C30 1.410(8) . ?
C57 C52 1.312(8) . ?
C12 C13 1.416(7) . ?
C44 C45 1.397(8) . ?
C63 C62 1.304(8) . ?
C63 C64 1.409(8) . ?

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 Cd1 77.47(7) 3_666 3_666 ?
O2 Cd1 Cd1 78.50(8) . 3_666 ?
O2 Cd1 O1 154.60(11) . 3_666 ?
O2 Cd1 O3 90.77(13) . 3_666 ?
O4 Cd1 Cd1 86.65(9) . 3_666 ?
O4 Cd1 O1 83.15(12) . 3_666 ?
O4 Cd1 O2 87.35(13) . . ?
O4 Cd1 O3 155.95(13) . 3_666 ?
N1 Cd1 Cd1 165.22(10) . 3_666 ?
N1 Cd1 O1 97.09(12) . 3_666 ?
N1 Cd1 O2 108.20(12) . . ?
N1 Cd1 O4 106.53(13) . . ?
N1 Cd1 O3 96.83(13) . 3_666 ?
O3 Cd1 Cd1 69.51(9) 3_666 3_666 ?
O3 Cd1 O1 88.48(12) 3_666 3_666 ?
O6 Cd2 Cd2 76.89(8) 3_767 3_767 ?
O5 Cd2 Cd2 79.32(8) . 3_767 ?
O5 Cd2 O6 155.39(11) . 3_767 ?
O5 Cd2 O8 91.12(13) . 3_767 ?
O7 Cd2 Cd2 78.57(8) . 3_767 ?
O7 Cd2 O6 81.68(12) . 3_767 ?
O7 Cd2 O5 87.57(13) . . ?
O7 Cd2 O8 155.97(12) . 3_767 ?
O8 Cd2 Cd2 77.61(9) 3_767 3_767 ?
O8 Cd2 O6 89.86(13) 3_767 3_767 ?
N4 Cd2 Cd2 173.15(10) . 3_767 ?
N4 Cd2 O6 98.43(12) . 3_767 ?
N4 Cd2 O5 105.81(13) . . ?
N4 Cd2 O7 105.91(13) . . ?
N4 Cd2 O8 97.53(13) . 3_767 ?
C15 O1 Cd1 127.6(3) . 3_666 ?
C15 O2 Cd1 129.7(3) . . ?
C33 O4 Cd1 117.4(3) . . ?
C18 N1 Cd1 129.9(3) . . ?
C18 N1 C16 105.3(4) . . ?
C16 N1 Cd1 124.1(3) . . ?
C48 O6 Cd2 129.2(3) . 3_767 ?
C48 O5 Cd2 128.7(3) . . ?
C66 O7 Cd2 128.3(3) . . ?
C33 O3 Cd1 139.6(3) . 3_666 ?
C66 O8 Cd2 129.0(3) . 3_767 ?
C51 N4 Cd2 130.7(3) . . ?
C51 N4 C49 105.8(4) . . ?
C49 N4 Cd2 122.9(3) . . ?
C51 N3 C50 108.0(4) . . ?
C18 N2 C17 108.4(4) . . ?
O4 C33 C25 117.3(4) . . ?
O3 C33 O4 125.7(4) . . ?
O3 C33 C25 117.0(4) . . ?
C25 C24 C23 119.4(5) . . ?
C25 C24 C19 122.8(4) . . ?
C19 C24 C23 117.8(5) . . ?
N2 C18 N1 110.5(4) . . ?
C39 C47 C48 118.9(4) . . ?
C42 C47 C48 120.4(4) . . ?
C42 C47 C39 120.6(4) . . ?
O1 C15 C7 117.1(4) . . ?
O2 C15 O1 124.7(4) . . ?
O2 C15 C7 118.2(4) . . ?
C55 C61 C66 119.4(5) . . ?
C60 C61 C55 121.2(5) . . ?
C60 C61 C66 119.4(5) . . ?
O6 C48 C47 116.7(4) . . ?
O5 C48 O6 124.8(4) . . ?
O5 C48 C47 118.5(4) . . ?
C7 C6 C1 124.1(4) . . ?
C7 C6 C5 119.0(4) . . ?
C1 C6 C5 116.9(4) . . ?
C24 C25 C33 118.2(4) . . ?
C24 C25 C26 121.2(4) . . ?
C26 C25 C33 120.6(4) . . ?
C28 C23 C24 118.8(5) . . ?
C28 C23 C22 123.3(5) . . ?
C22 C23 C24 117.9(5) . . ?
C47 C39 C38 119.0(5) . . ?
C47 C39 C34 123.9(4) . . ?
C34 C39 C38 117.1(4) . . ?
C61 C55 C56 119.0(5) . . ?
C61 C55 C54 122.8(5) . . ?
C54 C55 C56 118.1(5) . . ?
C6 C7 C15 119.6(4) . . ?
C6 C7 C8 121.3(4) . . ?
C8 C7 C15 119.0(4) . . ?
N4 C51 N3 110.5(5) . . ?
C47 C42 C41 119.5(5) . . ?
C47 C42 C43 123.6(4) . . ?
C41 C42 C43 116.9(5) . . ?
C17 C16 N1 109.3(5) . . ?
C2 C1 C6 121.4(5) . . ?
C20 C19 C24 121.6(5) . . ?
C10 C5 C6 119.0(4) . . ?
C10 C5 C4 122.2(4) . . ?
C4 C5 C6 118.7(5) . . ?
C28 C27 C26 119.5(5) . . ?
C28 C27 C29 122.9(5) . . ?
C29 C27 C26 117.7(5) . . ?
C7 C8 C9 118.5(5) . . ?
C7 C8 C14 123.7(4) . . ?
C14 C8 C9 117.7(5) . . ?
O7 C66 O8 126.2(5) . . ?
O7 C66 C61 115.9(4) . . ?
O8 C66 C61 117.9(4) . . ?
C23 C28 C27 122.6(5) . . ?
C25 C26 C27 118.6(5) . . ?
C25 C26 C32 122.5(5) . . ?
C32 C26 C27 118.9(5) . . ?
C40 C38 C39 119.2(5) . . ?
C40 C38 C37 121.7(5) . . ?
C37 C38 C39 119.1(5) . . ?
C1 C2 C3 121.0(5) . . ?
C10 C9 C8 119.4(5) . . ?
C10 C9 C11 121.8(5) . . ?
C11 C9 C8 118.8(5) . . ?
C40 C41 C42 118.9(5) . . ?
C40 C41 C46 121.7(5) . . ?
C46 C41 C42 119.4(5) . . ?
C61 C60 C59 118.4(5) . . ?
C61 C60 C65 122.7(5) . . ?
C65 C60 C59 118.8(5) . . ?
C50 C49 N4 108.8(5) . . ?
C55 C56 C57 117.3(6) . . ?
C58 C56 C55 118.8(6) . . ?
C58 C56 C57 123.9(5) . . ?
C38 C40 C41 122.7(5) . . ?
N3 C50 C49 106.9(5) . . ?
C44 C43 C42 120.4(5) . . ?
C5 C10 C9 122.7(5) . . ?
C13 C14 C8 121.2(5) . . ?
C31 C32 C26 120.6(5) . . ?
C60 C59 C62 117.1(6) . . ?
C58 C59 C60 119.5(5) . . ?
C58 C59 C62 123.4(6) . . ?
C35 C34 C39 121.2(5) . . ?
N2 C17 C16 106.5(4) . . ?
C53 C54 C55 121.7(6) . . ?
C21 C22 C23 121.9(5) . . ?
C4 C3 C2 119.9(5) . . ?
C3 C4 C5 122.0(5) . . ?
C19 C20 C21 120.2(5) . . ?
C56 C58 C59 123.0(5) . . ?
C30 C29 C27 121.5(5) . . ?
C12 C11 C9 121.0(5) . . ?
C37 C36 C35 120.4(5) . . ?
C54 C53 C52 119.6(6) . . ?
C45 C46 C41 121.5(5) . . ?
C22 C21 C20 120.6(5) . . ?
C64 C65 C60 121.1(6) . . ?
C32 C31 C30 120.0(6) . . ?
C36 C37 C38 121.2(5) . . ?
C52 C57 C56 121.5(6) . . ?
C11 C12 C13 120.8(5) . . ?
C34 C35 C36 120.9(5) . . ?
C29 C30 C31 121.2(5) . . ?
C43 C44 C45 122.0(6) . . ?
C14 C13 C12 120.4(6) . . ?
C57 C52 C53 121.9(6) . . ?
C62 C63 C64 122.5(6) . . ?
C63 C62 C59 121.3(6) . . ?
C46 C45 C44 119.8(6) . . ?
C65 C64 C63 119.2(6) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
