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

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_2
_database_code_depnum_ccdc_archive 'CCDC 2475048'
loop_
_audit_author_name
_audit_author_address
'xue mei jing'
;Qingdao university
China
;
_audit_update_record             
;
2025-07-23 deposited with the CCDC.	2025-12-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C19 H21 Cd2 Cl4 N5 O'
_chemical_formula_sum            'C19 H21 Cd2 Cl4 N5 O'
_chemical_formula_weight         702.01

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'
Cl Cl 0.1484 0.1585 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   14.665(2)
_cell_length_b                   10.8323(15)
_cell_length_c                   15.619(2)
_cell_angle_alpha                90
_cell_angle_beta                 105.691(16)
_cell_angle_gamma                90
_cell_volume                     2388.7(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    1420
_cell_measurement_theta_min      2.9010
_cell_measurement_theta_max      24.4820

_exptl_crystal_description       block
_exptl_crystal_colour            pale-yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.952
_exptl_crystal_F_000             1368
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.15
_exptl_absorpt_coefficient_mu    2.250
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.65071
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.7e (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'XtaLAB Mini (ROW)'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            7844
_diffrn_reflns_av_unetI/netI     0.1474
_diffrn_reflns_av_R_equivalents  0.1063
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_theta_min         2.529
_diffrn_reflns_theta_max         25.200
_diffrn_reflns_theta_full        25.200
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             4292
_reflns_number_gt                2538
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'CrysAlisPro 1.171.39.7e (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.7e (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.7e (Rigaku OD, 2015)'
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0459P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4292
_refine_ls_number_parameters     283
_refine_ls_number_restraints     54
_refine_ls_R_factor_all          0.1154
_refine_ls_R_factor_gt           0.0667
_refine_ls_wR_factor_ref         0.1776
_refine_ls_wR_factor_gt          0.1391
_refine_ls_goodness_of_fit_ref   1.004
_refine_ls_restrained_S_all      1.001
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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 0.79656(5) 0.39160(7) 0.51079(5) 0.0319(3) Uani 1 1 d . . . . .
Cd2 Cd 0.51904(6) 0.13119(7) 0.90312(5) 0.0382(3) Uani 1 1 d . . . . .
Cl1 Cl 0.8950(2) 0.2323(2) 0.45141(18) 0.0391(7) Uani 1 1 d . . . . .
Cl2 Cl 0.91040(19) 0.4295(3) 0.66460(17) 0.0403(6) Uani 1 1 d . . . . .
Cl3 Cl 0.6313(2) 0.2883(3) 0.8755(2) 0.0566(8) Uani 1 1 d . . . . .
Cl4 Cl 0.6171(2) 0.0618(2) 1.05788(17) 0.0403(7) Uani 1 1 d . . . . .
C1 C 0.7374(8) 0.1265(9) 0.5796(7) 0.038(3) Uani 1 1 d . . . . .
H1 H 0.8013 0.1104 0.5867 0.046 Uiso 1 1 calc R U . . .
C2 C 0.6820(8) 0.0375(10) 0.6037(7) 0.040(3) Uani 1 1 d . . . . .
H2 H 0.7081 -0.0372 0.6278 0.048 Uiso 1 1 calc R U . . .
C3 C 0.5892(8) 0.0608(9) 0.5918(7) 0.037(3) Uani 1 1 d . U . . .
H3 H 0.5510 0.0014 0.6078 0.044 Uiso 1 1 calc R U . . .
C4 C 0.5491(8) 0.1747(9) 0.5553(7) 0.035(2) Uani 1 1 d . . . . .
C5 C 0.6110(7) 0.2569(9) 0.5345(6) 0.028(2) Uani 1 1 d . . . . .
H5 H 0.5878 0.3329 0.5105 0.034 Uiso 1 1 calc R U . . .
C6 C 0.4589(8) 0.1634(9) 0.6981(7) 0.033(2) Uani 1 1 d . . . . .
H6 H 0.5216 0.1896 0.7146 0.039 Uiso 1 1 calc R U . . .
C7 C 0.4081(7) 0.1634(9) 0.6077(7) 0.032(2) Uani 1 1 d . U . . .
C8 C 0.3139(8) 0.1315(9) 0.5846(7) 0.038(3) Uani 1 1 d . . . . .
H8 H 0.2783 0.1345 0.5255 0.045 Uiso 1 1 calc R U . . .
C9 C 0.2724(9) 0.0948(10) 0.6503(8) 0.045(3) Uani 1 1 d . U . . .
H9 H 0.2089 0.0724 0.6368 0.054 Uiso 1 1 calc R U . . .
C10 C 0.3294(8) 0.0929(9) 0.7368(7) 0.039(3) Uani 1 1 d . . . . .
H10 H 0.3028 0.0659 0.7812 0.046 Uiso 1 1 calc R U . . .
C11 C 0.3518(8) 0.3800(8) 0.4984(7) 0.035(3) Uani 1 1 d . . . . .
H11 H 0.3468 0.3827 0.5565 0.042 Uiso 1 1 calc R U . . .
C12 C 0.4077(8) 0.2903(9) 0.4775(7) 0.034(2) Uani 1 1 d . U . . .
C13 C 0.4147(8) 0.2857(10) 0.3915(7) 0.041(3) Uani 1 1 d . . . . .
H13 H 0.4508 0.2254 0.3736 0.049 Uiso 1 1 calc R U . . .
C14 C 0.3662(9) 0.3736(10) 0.3326(7) 0.046(3) Uani 1 1 d . . . . .
H14 H 0.3715 0.3752 0.2746 0.056 Uiso 1 1 calc R U . . .
C15 C 0.3106(8) 0.4580(10) 0.3591(7) 0.046(3) Uani 1 1 d . . . . .
H15 H 0.2760 0.5139 0.3177 0.056 Uiso 1 1 calc R U . . .
C16 C 0.5305(9) 0.3630(11) 0.1537(8) 0.057(3) Uani 1 1 d . . . . .
H16A H 0.5672 0.3720 0.1116 0.086 Uiso 1 1 calc R U . . .
H16B H 0.4714 0.4059 0.1323 0.086 Uiso 1 1 calc R U . . .
H16C H 0.5185 0.2771 0.1609 0.086 Uiso 1 1 calc R U . . .
C17 C 0.5779(10) 0.5491(10) 0.2495(8) 0.058(4) Uani 1 1 d . U . . .
H17A H 0.5764 0.5681 0.3091 0.087 Uiso 1 1 calc R U . . .
H17B H 0.5215 0.5800 0.2084 0.087 Uiso 1 1 calc R U . . .
H17C H 0.6324 0.5869 0.2377 0.087 Uiso 1 1 calc R U . . .
C18 C 0.6344(7) 0.3528(8) 0.3077(7) 0.032(2) Uani 1 1 d . . . . .
C19 C 0.6452(9) 0.2154(10) 0.2985(8) 0.055(3) Uani 1 1 d . . . . .
H19A H 0.6921 0.1847 0.3495 0.083 Uiso 1 1 calc R U . . .
H19B H 0.6647 0.1985 0.2458 0.083 Uiso 1 1 calc R U . . .
H19C H 0.5857 0.1756 0.2944 0.083 Uiso 1 1 calc R U . . .
N1 N 0.7023(6) 0.2333(7) 0.5468(6) 0.036(2) Uani 1 1 d . . . . .
N2 N 0.4185(7) 0.1267(7) 0.7600(5) 0.034(2) Uani 1 1 d . U . . .
N3 N 0.3043(6) 0.4629(6) 0.4420(5) 0.0276(19) Uani 1 1 d . U . . .
N4 N 0.4538(6) 0.2018(7) 0.5427(5) 0.032(2) Uani 1 1 d . U . . .
N5 N 0.5829(7) 0.4150(8) 0.2393(6) 0.044(2) Uani 1 1 d . U . . .
O1 O 0.6739(6) 0.4063(6) 0.3787(5) 0.0418(19) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cd1 O1 2.348(7) . ?
Cd1 N1 2.364(8) . ?
Cd1 N3 2.411(7) 3_666 ?
Cd1 Cl2 2.561(3) . ?
Cd1 Cl1 2.578(3) . ?
Cd1 Cl4 2.625(3) 2_656 ?
Cd2 N2 2.322(9) . ?
Cd2 Cl3 2.486(3) . ?
Cd2 Cl4 2.568(3) . ?
Cd2 Cl1 2.609(3) 4_566 ?
Cd2 Cl2 2.748(3) 2_646 ?
Cl1 Cd2 2.609(3) 4_665 ?
Cl2 Cd2 2.748(3) 2_656 ?
Cl4 Cd1 2.624(3) 2_646 ?
C1 N1 1.312(12) . ?
C1 C2 1.377(14) . ?
C1 H1 0.9300 . ?
C2 C3 1.346(15) . ?
C2 H2 0.9300 . ?
C3 C4 1.420(14) . ?
C3 H3 0.9300 . ?
C4 C5 1.372(13) . ?
C4 N4 1.389(13) . ?
C5 N1 1.325(12) . ?
C5 H5 0.9300 . ?
C6 N2 1.325(12) . ?
C6 C7 1.407(14) . ?
C6 H6 0.9300 . ?
C7 C8 1.374(14) . ?
C7 N4 1.421(12) . ?
C8 C9 1.384(14) . ?
C8 H8 0.9300 . ?
C9 C10 1.383(16) . ?
C9 H9 0.9300 . ?
C10 N2 1.310(14) . ?
C10 H10 0.9300 . ?
C11 N3 1.317(12) . ?
C11 C12 1.367(13) . ?
C11 H11 0.9300 . ?
C12 C13 1.376(13) . ?
C12 N4 1.429(12) . ?
C13 C14 1.380(14) . ?
C13 H13 0.9300 . ?
C14 C15 1.362(14) . ?
C14 H14 0.9300 . ?
C15 N3 1.322(12) . ?
C15 H15 0.9300 . ?
C16 N5 1.462(14) . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 N5 1.465(13) . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 O1 1.246(12) . ?
C18 N5 1.315(13) . ?
C18 C19 1.507(13) . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
N3 Cd1 2.411(7) 3_666 ?

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 N1 84.3(3) . . ?
O1 Cd1 N3 80.6(3) . 3_666 ?
N1 Cd1 N3 87.4(3) . 3_666 ?
O1 Cd1 Cl2 164.55(18) . . ?
N1 Cd1 Cl2 99.7(2) . . ?
N3 Cd1 Cl2 84.6(2) 3_666 . ?
O1 Cd1 Cl1 95.72(18) . . ?
N1 Cd1 Cl1 91.2(2) . . ?
N3 Cd1 Cl1 176.2(2) 3_666 . ?
Cl2 Cd1 Cl1 99.11(9) . . ?
O1 Cd1 Cl4 86.1(2) . 2_656 ?
N1 Cd1 Cl4 170.0(2) . 2_656 ?
N3 Cd1 Cl4 94.00(19) 3_666 2_656 ?
Cl2 Cd1 Cl4 90.37(9) . 2_656 ?
Cl1 Cd1 Cl4 86.79(9) . 2_656 ?
N2 Cd2 Cl3 97.2(2) . . ?
N2 Cd2 Cl4 161.5(2) . . ?
Cl3 Cd2 Cl4 97.78(11) . . ?
N2 Cd2 Cl1 88.8(2) . 4_566 ?
Cl3 Cd2 Cl1 102.03(10) . 4_566 ?
Cl4 Cd2 Cl1 98.65(9) . 4_566 ?
N2 Cd2 Cl2 79.6(2) . 2_646 ?
Cl3 Cd2 Cl2 98.12(10) . 2_646 ?
Cl4 Cd2 Cl2 87.50(8) . 2_646 ?
Cl1 Cd2 Cl2 157.87(9) 4_566 2_646 ?
Cd1 Cl1 Cd2 103.10(9) . 4_665 ?
Cd1 Cl2 Cd2 89.10(8) . 2_656 ?
Cd2 Cl4 Cd1 91.73(8) . 2_646 ?
N1 C1 C2 121.7(10) . . ?
N1 C1 H1 119.2 . . ?
C2 C1 H1 119.2 . . ?
C3 C2 C1 118.7(9) . . ?
C3 C2 H2 120.6 . . ?
C1 C2 H2 120.6 . . ?
C2 C3 C4 120.8(10) . . ?
C2 C3 H3 119.6 . . ?
C4 C3 H3 119.6 . . ?
C5 C4 N4 122.4(9) . . ?
C5 C4 C3 115.5(10) . . ?
N4 C4 C3 122.2(9) . . ?
N1 C5 C4 123.2(9) . . ?
N1 C5 H5 118.4 . . ?
C4 C5 H5 118.4 . . ?
N2 C6 C7 120.8(10) . . ?
N2 C6 H6 119.6 . . ?
C7 C6 H6 119.6 . . ?
C8 C7 C6 119.0(9) . . ?
C8 C7 N4 121.4(9) . . ?
C6 C7 N4 119.5(9) . . ?
C7 C8 C9 119.3(10) . . ?
C7 C8 H8 120.4 . . ?
C9 C8 H8 120.4 . . ?
C10 C9 C8 117.3(11) . . ?
C10 C9 H9 121.4 . . ?
C8 C9 H9 121.4 . . ?
N2 C10 C9 124.1(10) . . ?
N2 C10 H10 118.0 . . ?
C9 C10 H10 118.0 . . ?
N3 C11 C12 124.5(9) . . ?
N3 C11 H11 117.8 . . ?
C12 C11 H11 117.8 . . ?
C11 C12 C13 117.9(9) . . ?
C11 C12 N4 120.3(9) . . ?
C13 C12 N4 121.7(9) . . ?
C12 C13 C14 117.7(10) . . ?
C12 C13 H13 121.2 . . ?
C14 C13 H13 121.2 . . ?
C15 C14 C13 120.2(10) . . ?
C15 C14 H14 119.9 . . ?
C13 C14 H14 119.9 . . ?
N3 C15 C14 122.0(10) . . ?
N3 C15 H15 119.0 . . ?
C14 C15 H15 119.0 . . ?
N5 C16 H16A 109.5 . . ?
N5 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
N5 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
N5 C17 H17A 109.5 . . ?
N5 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
N5 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
O1 C18 N5 120.7(9) . . ?
O1 C18 C19 120.6(10) . . ?
N5 C18 C19 118.7(10) . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C1 N1 C5 120.1(9) . . ?
C1 N1 Cd1 122.6(7) . . ?
C5 N1 Cd1 117.2(6) . . ?
C10 N2 C6 119.4(9) . . ?
C10 N2 Cd2 126.8(7) . . ?
C6 N2 Cd2 113.8(7) . . ?
C11 N3 C15 117.7(9) . . ?
C11 N3 Cd1 119.8(7) . 3_666 ?
C15 N3 Cd1 122.4(7) . 3_666 ?
C4 N4 C7 119.2(8) . . ?
C4 N4 C12 120.4(8) . . ?
C7 N4 C12 118.8(8) . . ?
C18 N5 C16 126.1(10) . . ?
C18 N5 C17 117.0(9) . . ?
C16 N5 C17 116.8(10) . . ?
C18 O1 Cd1 144.2(7) . . ?

_refine_diff_density_max         1.275
_refine_diff_density_min         -1.808
_refine_diff_density_rms         0.230

####################################################################### 
# 
# 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_d18
_database_code_depnum_ccdc_archive 'CCDC 2475051'
loop_
_audit_author_name
_audit_author_address
'xue mei jing'
;Qingdao university
China
;
_audit_update_record             
;
2025-07-23 deposited with the CCDC.	2025-12-09 downloaded from the CCDC.
;
_audit_creation_date             2023-07-16
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '0.5(C60 H48 Cd6 Cl12 N16)'
_chemical_formula_sum            'C30 H24 Cd3 Cl6 N8'
_chemical_formula_weight         1046.47
_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'
Cl Cl 0.1484 0.1585 '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'

_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                   10.2010(6)
_cell_length_b                   9.3121(5)
_cell_length_c                   18.5118(11)
_cell_angle_alpha                90
_cell_angle_beta                 98.526(5)
_cell_angle_gamma                90
_cell_volume                     1739.05(17)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    2460
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.5280
_cell_measurement_theta_min      2.7900
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.314
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.76585
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.7e (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.998
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1012
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0236
_diffrn_reflns_av_unetI/netI     0.0527
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.884
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            8682
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.884
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         32.503
_diffrn_reflns_theta_min         2.774
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.884
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     70.00  97.00   1.00    1.00    --   30.00  54.00-150.00   27
  2  ω    -67.00 115.00   1.00    1.00    --   30.00  54.00  30.00  182
;
_diffrn_measurement_device       'two-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Mini (ROW)'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0197855000
_diffrn_orient_matrix_UB_12      0.0718051000
_diffrn_orient_matrix_UB_13      -0.0084311000
_diffrn_orient_matrix_UB_21      0.0238920000
_diffrn_orient_matrix_UB_22      -0.0056102000
_diffrn_orient_matrix_UB_23      -0.0339970000
_diffrn_orient_matrix_UB_31      -0.0630556000
_diffrn_orient_matrix_UB_32      -0.0247166000
_diffrn_orient_matrix_UB_33      -0.0166294000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3851
_reflns_number_total             5559
_reflns_odcompleteness_completeness 99.71
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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 1.171.39.7e (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.7e (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.7e (Rigaku OD, 2015)'
_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         1.764
_refine_diff_density_min         -0.961
_refine_diff_density_rms         0.152
_refine_ls_extinction_coef       0.0011(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.140
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     215
_refine_ls_number_reflns         5559
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0733
_refine_ls_R_factor_gt           0.0412
_refine_ls_restrained_S_all      1.140
_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)+(0.0351P)²+0.5174P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0868
_refine_ls_wR_factor_ref         0.1055
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C3(H3), C4(H4), C5(H5), C6(H6), C7(H7), C8(H8), C10(H10), C11(H11),
 C13(H13), C14(H14), C15(H15)
;
_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 0.33705(3) 0.10307(3) 0.45294(2) 0.02980(10) Uani 1 1 d . . . . .
Cd2 Cd 1.0000 0.0000 0.5000 0.03217(12) Uani 1 2 d S T P . .
Cl1 Cl 0.14674(9) 0.23450(11) 0.50446(6) 0.0361(2) Uani 1 1 d . . . . .
Cl2 Cl 0.46145(9) 0.04778(11) 0.58366(5) 0.0335(2) Uani 1 1 d . . . . .
Cl3 Cl 1.17685(10) -0.12143(12) 0.42955(6) 0.0383(2) Uani 1 1 d . . . . .
N1 N 0.7136(3) 0.4224(4) 0.34127(18) 0.0321(7) Uani 1 1 d . . . . .
N2 N 0.4257(3) 0.3291(4) 0.42762(18) 0.0310(7) Uani 1 1 d . . . . .
N3 N 0.8782(3) 0.0848(4) 0.39420(19) 0.0327(7) Uani 1 1 d . . . . .
N4 N 0.7463(4) 0.6336(4) 0.17771(18) 0.0369(8) Uani 1 1 d . . . . .
C1 C 0.5358(4) 0.3227(4) 0.3970(2) 0.0310(8) Uani 1 1 d . . . . .
H1 H 0.5745 0.2332 0.3931 0.037 Uiso 1 1 calc R . . . .
C2 C 0.5964(4) 0.4412(4) 0.37046(19) 0.0261(7) Uani 1 1 d . . . . .
C3 C 0.5386(4) 0.5735(4) 0.3775(2) 0.0312(8) Uani 1 1 d . . . . .
H3 H 0.5763 0.6563 0.3615 0.037 Uiso 1 1 calc R . . . .
C4 C 0.4256(4) 0.5809(5) 0.4083(2) 0.0351(9) Uani 1 1 d . . . . .
H4 H 0.3857 0.6695 0.4130 0.042 Uiso 1 1 calc R . . . .
C5 C 0.3693(4) 0.4583(5) 0.4329(2) 0.0337(9) Uani 1 1 d . . . . .
H5 H 0.2916 0.4656 0.4532 0.040 Uiso 1 1 calc R . . . .
C6 C 0.8404(5) 0.0046(5) 0.3367(3) 0.0429(11) Uani 1 1 d . . . . .
H6 H 0.8670 -0.0910 0.3378 0.052 Uiso 1 1 calc R . . . .
C7 C 0.7635(5) 0.0555(6) 0.2753(3) 0.0502(12) Uani 1 1 d . . . . .
H7 H 0.7395 -0.0040 0.2352 0.060 Uiso 1 1 calc R . . . .
C8 C 0.7223(5) 0.1965(5) 0.2739(2) 0.0425(11) Uani 1 1 d . . . . .
H8 H 0.6704 0.2345 0.2328 0.051 Uiso 1 1 calc R . . . .
C9 C 0.7601(4) 0.2795(4) 0.3349(2) 0.0296(8) Uani 1 1 d . . . . .
C10 C 0.8391(4) 0.2203(4) 0.3934(2) 0.0306(8) Uani 1 1 d . . . . .
H10 H 0.8663 0.2773 0.4341 0.037 Uiso 1 1 calc R . . . .
C11 C 0.6978(4) 0.5501(5) 0.2257(2) 0.0341(9) Uani 1 1 d . . . . .
H11 H 0.6163 0.5058 0.2116 0.041 Uiso 1 1 calc R . . . .
C12 C 0.7627(4) 0.5260(4) 0.2955(2) 0.0291(8) Uani 1 1 d . . . . .
C13 C 0.8809(4) 0.5935(5) 0.3171(2) 0.0367(9) Uani 1 1 d . . . . .
H13 H 0.9268 0.5799 0.3639 0.044 Uiso 1 1 calc R . . . .
C14 C 0.9308(4) 0.6825(5) 0.2679(2) 0.0429(11) Uani 1 1 d . . . . .
H14 H 1.0106 0.7307 0.2813 0.052 Uiso 1 1 calc R . . . .
C15 C 0.8616(4) 0.6990(5) 0.1994(2) 0.0397(10) Uani 1 1 d . . . . .
H15 H 0.8963 0.7582 0.1666 0.048 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 Cl1 2.5934(10) . ?
Cd1 Cl2 2.6590(10) 3_656 ?
Cd1 Cl2 2.6116(10) . ?
Cd1 Cl3 2.6493(11) 1_455 ?
Cd1 N2 2.365(3) . ?
Cd1 N4 2.458(3) 2_645 ?
Cd2 Cl1 2.6419(10) 1_655 ?
Cd2 Cl1 2.6419(10) 3_656 ?
Cd2 Cl3 2.6328(10) 3_756 ?
Cd2 Cl3 2.6328(10) . ?
Cd2 N3 2.298(3) . ?
Cd2 N3 2.298(3) 3_756 ?
Cl1 Cd2 2.6419(10) 1_455 ?
Cl2 Cd1 2.6590(10) 3_656 ?
Cl3 Cd1 2.6493(11) 1_655 ?
N1 C2 1.393(5) . ?
N1 C9 1.424(5) . ?
N1 C12 1.423(5) . ?
N2 C1 1.332(5) . ?
N2 C5 1.344(5) . ?
N3 C6 1.310(6) . ?
N3 C10 1.323(5) . ?
N4 Cd1 2.458(3) 2_655 ?
N4 C11 1.331(5) . ?
N4 C15 1.332(5) . ?
C1 H1 0.9300 . ?
C1 C2 1.390(5) . ?
C2 C3 1.380(5) . ?
C3 H3 0.9300 . ?
C3 C4 1.361(5) . ?
C4 H4 0.9300 . ?
C4 C5 1.384(6) . ?
C5 H5 0.9300 . ?
C6 H6 0.9300 . ?
C6 C7 1.367(6) . ?
C7 H7 0.9300 . ?
C7 C8 1.378(7) . ?
C8 H8 0.9300 . ?
C8 C9 1.376(6) . ?
C9 C10 1.366(5) . ?
C10 H10 0.9300 . ?
C11 H11 0.9300 . ?
C11 C12 1.379(5) . ?
C12 C13 1.366(6) . ?
C13 H13 0.9300 . ?
C13 C14 1.383(6) . ?
C14 H14 0.9300 . ?
C14 C15 1.365(6) . ?
C15 H15 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
Cl1 Cd1 Cl2 92.27(3) . . ?
Cl1 Cd1 Cl2 172.82(3) . 3_656 ?
Cl1 Cd1 Cl3 87.44(3) . 1_455 ?
Cl2 Cd1 Cl2 81.04(3) . 3_656 ?
Cl2 Cd1 Cl3 101.49(4) . 1_455 ?
Cl3 Cd1 Cl2 91.31(3) 1_455 3_656 ?
N2 Cd1 Cl1 88.97(8) . . ?
N2 Cd1 Cl2 102.21(8) . . ?
N2 Cd1 Cl2 94.98(8) . 3_656 ?
N2 Cd1 Cl3 156.15(8) . 1_455 ?
N2 Cd1 N4 77.79(12) . 2_645 ?
N4 Cd1 Cl1 97.97(9) 2_645 . ?
N4 Cd1 Cl2 169.75(9) 2_645 . ?
N4 Cd1 Cl2 88.74(9) 2_645 3_656 ?
N4 Cd1 Cl3 79.37(9) 2_645 1_455 ?
Cl1 Cd2 Cl1 180.00(3) 3_656 1_655 ?
Cl3 Cd2 Cl1 86.78(3) . 1_655 ?
Cl3 Cd2 Cl1 86.78(3) 3_756 3_656 ?
Cl3 Cd2 Cl1 93.22(3) 3_756 1_655 ?
Cl3 Cd2 Cl1 93.22(3) . 3_656 ?
Cl3 Cd2 Cl3 180.0 3_756 . ?
N3 Cd2 Cl1 91.43(9) 3_756 1_655 ?
N3 Cd2 Cl1 88.57(9) . 1_655 ?
N3 Cd2 Cl1 91.43(9) . 3_656 ?
N3 Cd2 Cl1 88.57(9) 3_756 3_656 ?
N3 Cd2 Cl3 92.81(9) . . ?
N3 Cd2 Cl3 87.19(9) 3_756 . ?
N3 Cd2 Cl3 92.81(9) 3_756 3_756 ?
N3 Cd2 Cl3 87.19(9) . 3_756 ?
N3 Cd2 N3 180.0 3_756 . ?
Cd1 Cl1 Cd2 92.86(3) . 1_455 ?
Cd1 Cl2 Cd1 98.96(3) . 3_656 ?
Cd2 Cl3 Cd1 91.81(3) . 1_655 ?
C2 N1 C9 117.7(3) . . ?
C2 N1 C12 122.9(3) . . ?
C12 N1 C9 115.7(3) . . ?
C1 N2 Cd1 114.6(3) . . ?
C1 N2 C5 117.9(4) . . ?
C5 N2 Cd1 127.0(3) . . ?
C6 N3 Cd2 123.6(3) . . ?
C6 N3 C10 118.9(4) . . ?
C10 N3 Cd2 117.5(3) . . ?
C11 N4 Cd1 118.8(3) . 2_655 ?
C11 N4 C15 117.6(4) . . ?
C15 N4 Cd1 120.7(3) . 2_655 ?
N2 C1 H1 117.9 . . ?
N2 C1 C2 124.2(4) . . ?
C2 C1 H1 117.9 . . ?
C1 C2 N1 119.3(4) . . ?
C3 C2 N1 123.5(4) . . ?
C3 C2 C1 117.1(3) . . ?
C2 C3 H3 120.5 . . ?
C4 C3 C2 119.0(4) . . ?
C4 C3 H3 120.5 . . ?
C3 C4 H4 119.5 . . ?
C3 C4 C5 120.9(4) . . ?
C5 C4 H4 119.5 . . ?
N2 C5 C4 120.8(4) . . ?
N2 C5 H5 119.6 . . ?
C4 C5 H5 119.6 . . ?
N3 C6 H6 118.6 . . ?
N3 C6 C7 122.8(4) . . ?
C7 C6 H6 118.6 . . ?
C6 C7 H7 120.6 . . ?
C6 C7 C8 118.8(5) . . ?
C8 C7 H7 120.6 . . ?
C7 C8 H8 120.9 . . ?
C9 C8 C7 118.2(4) . . ?
C9 C8 H8 120.9 . . ?
C8 C9 N1 122.5(4) . . ?
C10 C9 N1 118.4(4) . . ?
C10 C9 C8 119.0(4) . . ?
N3 C10 C9 122.3(4) . . ?
N3 C10 H10 118.8 . . ?
C9 C10 H10 118.8 . . ?
N4 C11 H11 118.4 . . ?
N4 C11 C12 123.1(4) . . ?
C12 C11 H11 118.4 . . ?
C11 C12 N1 120.3(4) . . ?
C13 C12 N1 120.7(4) . . ?
C13 C12 C11 118.7(4) . . ?
C12 C13 H13 120.7 . . ?
C12 C13 C14 118.5(4) . . ?
C14 C13 H13 120.7 . . ?
C13 C14 H14 120.4 . . ?
C15 C14 C13 119.2(4) . . ?
C15 C14 H14 120.4 . . ?
N4 C15 C14 122.8(4) . . ?
N4 C15 H15 118.6 . . ?
C14 C15 H15 118.6 . . ?

_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 1.453
_oxdiff_exptl_absorpt_empirical_full_min 0.808
####################################################################### 
# 
# 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_A
_database_code_depnum_ccdc_archive 'CCDC 2475062'
loop_
_audit_author_name
_audit_author_address
'xue mei jing'
;Qingdao university
China
;
_audit_update_record             
;
2025-07-23 deposited with the CCDC.	2025-12-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C19 H21 Cd N7 O7'
_chemical_formula_sum            'C19 H21 Cd N7 O7'
_chemical_formula_weight         571.83

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'
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'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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.
;

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                   27.4056(7)
_cell_length_b                   10.3739(3)
_cell_length_c                   16.0893(5)
_cell_angle_alpha                90
_cell_angle_beta                 93.455(3)
_cell_angle_gamma                90
_cell_volume                     4565.9(2)
_cell_formula_units_Z            8
_cell_measurement_temperature    300(2)
_cell_measurement_reflns_used    17389
_cell_measurement_theta_min      2.0960
_cell_measurement_theta_max      30.7200

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.664
_exptl_crystal_F_000             2304
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.02
_exptl_absorpt_coefficient_mu    1.012
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.80607
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.84a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      300(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            35763
_diffrn_reflns_av_unetI/netI     0.0384
_diffrn_reflns_av_R_equivalents  0.0474
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.100
_diffrn_reflns_theta_max         25.027
_diffrn_reflns_theta_full        25.028
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             8076
_reflns_number_gt                6900
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'CrysAlisPro 1.171.42.84a (Rigaku OD, 2023)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.84a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.84a (Rigaku OD, 2023)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0609P)²+172.4362P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2016/6 (Sheldrick 2016)'
_refine_ls_extinction_coef       0.0027(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         8076
_refine_ls_number_parameters     620
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1244
_refine_ls_R_factor_gt           0.1142
_refine_ls_wR_factor_ref         0.3035
_refine_ls_wR_factor_gt          0.2984
_refine_ls_goodness_of_fit_ref   1.193
_refine_ls_restrained_S_all      1.193
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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
C9 C 0.4345(8) 0.7604(17) 0.5125(11) 0.062(5) Uani 1 1 d . . . . .
H9 H 0.445072 0.845152 0.508194 0.074 Uiso 1 1 calc R U . . .
C10 C 0.4196(6) 0.6939(17) 0.4431(10) 0.049(4) Uani 1 1 d . . . . .
H10 H 0.420244 0.735245 0.391896 0.058 Uiso 1 1 calc R U . . .
C12 C 0.3828(4) 0.4213(14) 0.6851(8) 0.029(3) Uani 1 1 d . . . . .
C16 C 1.0106(5) 0.5323(15) 0.8119(10) 0.040(3) Uani 1 1 d . . . . .
H16 H 1.011117 0.528271 0.869686 0.048 Uiso 1 1 calc R U . . .
C18 C 0.9660(6) 0.5317(17) 0.6810(10) 0.047(4) Uani 1 1 d . . . . .
H18 H 0.936576 0.526870 0.649173 0.057 Uiso 1 1 calc R U . . .
C21 C 0.8921(6) 0.3258(15) 0.7453(9) 0.038(3) Uani 1 1 d . . . . .
H21 H 0.924473 0.299878 0.743565 0.046 Uiso 1 1 calc R U . . .
C36 C 0.2391(16) 0.294(3) 0.429(3) 0.174(19) Uani 1 1 d . . . . .
H36A H 0.271114 0.275183 0.411129 0.262 Uiso 1 1 calc R U . . .
H36B H 0.215430 0.283790 0.383066 0.262 Uiso 1 1 calc R U . . .
H36C H 0.231607 0.235856 0.472942 0.262 Uiso 1 1 calc R U . . .
C38 C 0.271(2) 0.638(3) 0.458(3) 0.23(3) Uani 1 1 d . . . . .
H38A H 0.290496 0.648496 0.509551 0.352 Uiso 1 1 calc R U . . .
H38B H 0.238182 0.662958 0.465512 0.352 Uiso 1 1 calc R U . . .
H38C H 0.284560 0.691540 0.416089 0.352 Uiso 1 1 calc R U . . .
C20A C 1.0095(6) 0.5406(17) 0.6436(10) 0.048(4) Uani 1 1 d . . . . .
H20A H 1.009658 0.544637 0.585827 0.058 Uiso 1 1 calc R U . . .
C7B C 0.4191(4) 0.5758(14) 0.5925(8) 0.029(3) Uani 1 1 d . . . . .
C15B C 0.3117(6) 0.2452(17) 0.7155(11) 0.051(4) Uani 1 1 d . . . . .
H15B H 0.287536 0.185258 0.725737 0.061 Uiso 1 1 calc R U . . .
C6C C 0.4034(5) 0.5166(15) 0.5200(9) 0.037(3) Uani 1 1 d . . . . .
H6C H 0.391508 0.432888 0.523265 0.044 Uiso 1 1 calc R U . . .
C14C C 0.2990(5) 0.3558(18) 0.6720(11) 0.052(5) Uani 1 1 d . . . . .
H14C H 0.266736 0.370416 0.653122 0.063 Uiso 1 1 calc R U . . .
C8D C 0.4339(6) 0.7033(16) 0.5886(10) 0.045(4) Uani 1 1 d . . . . .
H8D H 0.443128 0.748783 0.636852 0.055 Uiso 1 1 calc R U . . .
C27D C 0.9192(5) 0.5847(15) 0.8877(9) 0.036(3) Uani 1 1 d . . . . .
C17G C 0.9666(5) 0.5299(15) 0.7691(9) 0.037(3) Uani 1 1 d . . . . .
C25G C 0.8107(6) 0.2856(17) 0.7217(12) 0.052(4) Uani 1 1 d . . . . .
H25G H 0.785263 0.230659 0.704166 0.062 Uiso 1 1 calc R U . . .
C33H C 0.7599(7) 0.4639(19) 1.0429(14) 0.061(5) Uani 1 1 d . . . . .
C22I C 0.8824(5) 0.4442(13) 0.7781(9) 0.033(3) Uani 1 1 d . . . . .
C23I C 0.8359(6) 0.4858(17) 0.7801(12) 0.052(4) Uani 1 1 d . . . . .
H23I H 0.828975 0.567738 0.799574 0.062 Uiso 1 1 calc R U . . .
C5J C 0.5481(6) 0.5322(16) 0.8162(9) 0.044(4) Uani 1 1 d . . . . .
H5J H 0.577272 0.537696 0.848538 0.053 Uiso 1 1 calc R U . . .
C2K C 0.4631(5) 0.5163(13) 0.7221(8) 0.028(3) Uani 1 1 d . . . . .
C19K C 1.0531(6) 0.5437(17) 0.6912(11) 0.049(4) Uani 1 1 d . . . . .
H19K H 1.082591 0.548437 0.665636 0.059 Uiso 1 1 calc R U . . .
C28L C 0.9320(7) 0.7118(17) 0.8995(12) 0.058(5) Uani 1 1 d . . . . .
H28L H 0.942602 0.761215 0.855875 0.070 Uiso 1 1 calc R U . . .
C3M C 0.4619(6) 0.5248(17) 0.8078(9) 0.046(4) Uani 1 1 d . . . . .
H3M H 0.432026 0.525414 0.832200 0.055 Uiso 1 1 calc R U . . .
C30M C 0.9115(6) 0.6886(16) 1.0403(10) 0.048(4) Uani 1 1 d . . . . .
H30M H 0.907439 0.725978 1.091969 0.057 Uiso 1 1 calc R U . . .
C24N C 0.7996(6) 0.4056(19) 0.7531(13) 0.062(5) Uani 1 1 d . . . . .
H24N H 0.767203 0.430969 0.755504 0.074 Uiso 1 1 calc R U . . .
C29P C 0.9287(8) 0.7652(18) 0.9790(12) 0.064(5) Uani 1 1 d . . . . .
H29P H 0.937989 0.850049 0.989887 0.077 Uiso 1 1 calc R U . . .
C11Q C 0.3913(5) 0.3055(15) 0.7272(10) 0.038(3) Uani 1 1 d . . . . .
H11Q H 0.423338 0.286321 0.745132 0.046 Uiso 1 1 calc R U . . .
C1R C 0.5077(5) 0.5124(16) 0.6885(9) 0.038(3) Uani 1 1 d . . . . .
H1R H 0.508960 0.500943 0.631301 0.046 Uiso 1 1 calc R U . . .
C34R C 0.7741(9) 0.456(3) 0.9472(14) 0.086(7) Uani 1 1 d . . . . .
H34A H 0.794689 0.527159 0.935026 0.128 Uiso 1 1 calc R U . . .
H34B H 0.744822 0.458539 0.911267 0.128 Uiso 1 1 calc R U . . .
H34C H 0.791093 0.376455 0.938452 0.128 Uiso 1 1 calc R U . . .
C31T C 0.7012(10) 0.487(3) 1.1422(16) 0.114(11) Uani 1 1 d . . . . .
H31A H 0.729607 0.474390 1.179315 0.171 Uiso 1 1 calc R U . . .
H31B H 0.676994 0.423300 1.153755 0.171 Uiso 1 1 calc R U . . .
H31C H 0.688188 0.571308 1.149976 0.171 Uiso 1 1 calc R U . . .
C26U C 0.9039(5) 0.5142(14) 0.9547(9) 0.036(3) Uani 1 1 d . . . . .
H26U H 0.895803 0.427819 0.946799 0.044 Uiso 1 1 calc R U . . .
C32U C 0.6760(8) 0.483(3) 0.9880(17) 0.108(10) Uani 1 1 d . . . . .
H32A H 0.676191 0.567901 0.964562 0.162 Uiso 1 1 calc R U . . .
H32B H 0.645082 0.467010 1.011013 0.162 Uiso 1 1 calc R U . . .
H32C H 0.681197 0.420534 0.945255 0.162 Uiso 1 1 calc R U . . .
C4X C 0.5040(6) 0.5324(16) 0.8565(10) 0.042(4) Uani 1 1 d . . . . .
H4X H 0.503713 0.537414 0.914214 0.050 Uiso 1 1 calc R U . . .
C37X C 0.2729(10) 0.481(3) 0.4276(15) 0.097(9) Uani 1 1 d . . . . .
C13Y C 0.3340(6) 0.4422(17) 0.6574(11) 0.048(4) Uani 1 1 d . . . . .
H13Y H 0.325669 0.517218 0.628270 0.057 Uiso 1 1 calc R U . . .
C35Y C 0.1951(13) 0.482(4) 0.506(2) 0.150(16) Uani 1 1 d . . . . .
H35A H 0.202444 0.545052 0.548610 0.226 Uiso 1 1 calc R U . . .
H35B H 0.182955 0.405118 0.530638 0.226 Uiso 1 1 calc R U . . .
H35C H 0.170819 0.515781 0.466330 0.226 Uiso 1 1 calc R U . . .
Cd1 Cd 0.37562(4) 0.45282(11) 0.33033(6) 0.0345(4) Uani 1 1 d . . . . .
Cd2 Cd 0.87260(4) 0.44017(11) 1.14132(7) 0.0380(4) Uani 1 1 d . . . . .
N1 N 0.4197(4) 0.5087(12) 0.6678(7) 0.036(3) Uani 1 1 d . . . . .
N2 N 0.3575(4) 0.2215(12) 0.7433(7) 0.036(3) Uani 1 1 d . . . . .
N3 N 0.5500(4) 0.5248(13) 0.7356(7) 0.036(3) Uani 1 1 d . . . . .
N4 N 0.4039(5) 0.5707(12) 0.4444(7) 0.036(3) Uani 1 1 d . . . . .
N5 N 0.4201(7) 0.2188(17) 0.4418(12) 0.068(5) Uani 1 1 d . . . . .
N8 N 0.9230(5) 0.5254(13) 0.8102(7) 0.040(3) Uani 1 1 d . . . . .
N11 N 0.9003(5) 0.5663(13) 1.0309(8) 0.040(3) Uani 1 1 d . . . . .
N12 N 0.7152(6) 0.4721(18) 1.0538(12) 0.072(5) Uani 1 1 d . . . . .
N10A N 1.0529(4) 0.5398(13) 0.7771(9) 0.043(3) Uani 1 1 d . . . . .
N9F N 0.8570(5) 0.2461(13) 0.7159(9) 0.045(3) Uani 1 1 d . . . . .
N13H N 0.8343(5) 0.6316(18) 1.2609(10) 0.060(4) Uani 1 1 d . . . . .
N6L N 0.3370(5) 0.6765(15) 0.2212(9) 0.052(4) Uani 1 1 d . . . . .
N14P N 0.9106(6) 0.2070(14) 1.0377(9) 0.053(4) Uani 1 1 d . . . . .
N7Q N 0.2375(8) 0.453(3) 0.4657(17) 0.131(11) Uani 1 1 d . . . . .
O4 O 0.3143(7) 0.7432(15) 0.1714(11) 0.097(6) Uani 1 1 d . . . . .
O12 O 0.8591(6) 0.668(2) 1.2024(11) 0.104(6) Uani 1 1 d . . . . .
O13 O 0.8164(6) 0.7123(15) 1.3068(12) 0.093(6) Uani 1 1 d . . . . .
O10E O 0.9398(7) 0.2687(19) 1.0798(11) 0.100(6) Uani 1 1 d . . . . .
O14E O 0.7923(4) 0.4540(14) 1.0993(9) 0.064(4) Uani 1 1 d . . . . .
O5J O 0.3672(7) 0.716(2) 0.2694(12) 0.111(7) Uani 1 1 d . . . . .
O9N O 0.9180(7) 0.1034(16) 1.0070(10) 0.090(5) Uani 1 1 d . . . . .
O1O O 0.4461(9) 0.283(2) 0.3999(13) 0.125(8) Uani 1 1 d . . . . .
O2O O 0.4306(6) 0.1197(16) 0.4785(10) 0.085(5) Uani 1 1 d . . . . .
O11S O 0.8304(6) 0.5185(14) 1.2753(11) 0.081(5) Uani 1 1 d . . . . .
O6T O 0.3307(6) 0.5558(13) 0.2195(9) 0.073(4) Uani 1 1 d . . . . .
O8V O 0.8681(5) 0.2604(13) 1.0331(10) 0.074(4) Uani 1 1 d . . . . .
O3W O 0.3750(7) 0.2579(16) 0.4317(12) 0.102(6) Uani 1 1 d . . . . .
O7Z O 0.3011(5) 0.4532(16) 0.3871(10) 0.074(4) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C9 C10 1.35(2) . ?
C9 C8D 1.36(2) . ?
C10 N4 1.35(2) . ?
C12 C11Q 1.392(19) . ?
C12 N1 1.398(17) . ?
C12 C13Y 1.40(2) . ?
C16 N10A 1.319(19) . ?
C16 C17G 1.35(2) . ?
C18 C20A 1.37(2) . ?
C18 C17G 1.42(2) . ?
C21 N9F 1.332(19) . ?
C21 C22I 1.37(2) . ?
C36 N7Q 1.76(4) . ?
C38 C37X 1.70(4) . ?
C20A C19K 1.38(2) . ?
C7B C6C 1.366(19) . ?
C7B C8D 1.39(2) . ?
C7B N1 1.397(17) . ?
C15B N2 1.33(2) . ?
C15B C14C 1.38(2) . ?
C6C N4 1.340(18) . ?
C14C C13Y 1.34(2) . ?
C27D C28L 1.38(2) . ?
C27D C26U 1.39(2) . ?
C27D N8 1.400(18) . ?
C17G N8 1.401(18) . ?
C25G N9F 1.34(2) . ?
C25G C24N 1.38(2) . ?
C33H O14E 1.23(2) . ?
C33H N12 1.25(2) . ?
C33H C34R 1.61(3) . ?
C22I C23I 1.35(2) . ?
C22I N8 1.463(18) . ?
C23I C24N 1.35(2) . ?
C5J N3 1.303(19) . ?
C5J C4X 1.40(2) . ?
C2K C1R 1.367(19) . ?
C2K C3M 1.38(2) . ?
C2K N1 1.433(17) . ?
C19K N10A 1.38(2) . ?
C28L C29P 1.40(2) . ?
C3M C4X 1.36(2) . ?
C30M N11 1.31(2) . ?
C30M C29P 1.37(2) . ?
C11Q N2 1.308(19) . ?
C1R N3 1.354(18) . ?
C31T N12 1.50(3) . ?
C26U N11 1.348(19) . ?
C32U N12 1.47(3) . ?
C37X O7Z 1.08(3) . ?
C37X N7Q 1.21(3) . ?
C35Y N7Q 1.40(3) . ?
Cd1 O7Z 2.286(12) . ?
Cd1 N4 2.301(12) . ?
Cd1 N2 2.323(12) 4_565 ?
Cd1 O6T 2.360(13) . ?
Cd1 N3 2.365(11) 3_666 ?
Cd1 O3W 2.598(19) . ?
Cd2 O14E 2.269(11) . ?
Cd2 N9F 2.328(13) 4_566 ?
Cd2 N11 2.368(13) . ?
Cd2 N10A 2.370(12) 3_767 ?
Cd2 O8V 2.549(15) . ?
Cd2 O12 2.59(2) . ?
Cd2 O11S 2.635(17) . ?
N5 O1O 1.21(2) . ?
N5 O2O 1.21(2) . ?
N5 O3W 1.30(2) . ?
N13H O11S 1.20(2) . ?
N13H O13 1.24(2) . ?
N13H O12 1.25(2) . ?
N6L O5J 1.17(2) . ?
N6L O4 1.204(19) . ?
N6L O6T 1.26(2) . ?
N14P O10E 1.20(2) . ?
N14P O9N 1.21(2) . ?
N14P O8V 1.29(2) . ?

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
C10 C9 C8D 120.1(16) . . ?
N4 C10 C9 123.4(15) . . ?
C11Q C12 N1 123.7(12) . . ?
C11Q C12 C13Y 114.6(13) . . ?
N1 C12 C13Y 121.7(13) . . ?
N10A C16 C17G 124.3(15) . . ?
C20A C18 C17G 118.8(16) . . ?
N9F C21 C22I 122.8(14) . . ?
C18 C20A C19K 120.2(15) . . ?
C6C C7B C8D 118.0(13) . . ?
C6C C7B N1 120.2(13) . . ?
C8D C7B N1 121.8(13) . . ?
N2 C15B C14C 121.9(15) . . ?
N4 C6C C7B 124.5(14) . . ?
C13Y C14C C15B 118.9(15) . . ?
C9 C8D C7B 118.4(15) . . ?
C28L C27D C26U 118.9(14) . . ?
C28L C27D N8 120.9(14) . . ?
C26U C27D N8 120.2(14) . . ?
C16 C17G N8 121.4(14) . . ?
C16 C17G C18 117.8(14) . . ?
N8 C17G C18 120.8(14) . . ?
N9F C25G C24N 121.8(15) . . ?
O14E C33H N12 125(2) . . ?
O14E C33H C34R 119.5(17) . . ?
N12 C33H C34R 116(2) . . ?
C23I C22I C21 120.0(14) . . ?
C23I C22I N8 120.5(13) . . ?
C21 C22I N8 119.5(13) . . ?
C24N C23I C22I 118.4(16) . . ?
N3 C5J C4X 123.2(14) . . ?
C1R C2K C3M 118.0(13) . . ?
C1R C2K N1 119.1(12) . . ?
C3M C2K N1 122.8(13) . . ?
C20A C19K N10A 119.9(14) . . ?
C27D C28L C29P 118.4(16) . . ?
C4X C3M C2K 120.7(14) . . ?
N11 C30M C29P 124.4(15) . . ?
C23I C24N C25G 120.0(16) . . ?
C30M C29P C28L 118.1(16) . . ?
N2 C11Q C12 124.9(13) . . ?
N3 C1R C2K 122.2(13) . . ?
N11 C26U C27D 122.5(14) . . ?
C3M C4X C5J 117.2(14) . . ?
O7Z C37X N7Q 150(4) . . ?
O7Z C37X C38 117(3) . . ?
N7Q C37X C38 93(3) . . ?
C14C C13Y C12 121.3(15) . . ?
O7Z Cd1 N4 86.9(5) . . ?
O7Z Cd1 N2 94.5(5) . 4_565 ?
N4 Cd1 N2 160.8(4) . 4_565 ?
O7Z Cd1 O6T 82.1(6) . . ?
N4 Cd1 O6T 119.8(5) . . ?
N2 Cd1 O6T 79.3(5) 4_565 . ?
O7Z Cd1 N3 173.4(5) . 3_666 ?
N4 Cd1 N3 92.7(4) . 3_666 ?
N2 Cd1 N3 88.0(4) 4_565 3_666 ?
O6T Cd1 N3 92.4(5) . 3_666 ?
O7Z Cd1 O3W 73.2(6) . . ?
N4 Cd1 O3W 85.8(5) . . ?
N2 Cd1 O3W 76.3(5) 4_565 . ?
O6T Cd1 O3W 143.5(5) . . ?
N3 Cd1 O3W 113.3(6) 3_666 . ?
O14E Cd2 N9F 90.1(5) . 4_566 ?
O14E Cd2 N11 95.2(5) . . ?
N9F Cd2 N11 157.3(5) 4_566 . ?
O14E Cd2 N10A 161.5(5) . 3_767 ?
N9F Cd2 N10A 88.0(5) 4_566 3_767 ?
N11 Cd2 N10A 93.6(5) . 3_767 ?
O14E Cd2 O8V 80.6(5) . . ?
N9F Cd2 O8V 75.0(5) 4_566 . ?
N11 Cd2 O8V 84.0(4) . . ?
N10A Cd2 O8V 116.6(5) 3_767 . ?
O14E Cd2 O12 84.1(6) . . ?
N9F Cd2 O12 121.7(5) 4_566 . ?
N11 Cd2 O12 80.8(5) . . ?
N10A Cd2 O12 81.3(5) 3_767 . ?
O8V Cd2 O12 157.4(6) . . ?
O14E Cd2 O11S 76.0(5) . . ?
N9F Cd2 O11S 74.4(5) 4_566 . ?
N11 Cd2 O11S 128.3(5) . . ?
N10A Cd2 O11S 85.7(5) 3_767 . ?
O8V Cd2 O11S 141.1(5) . . ?
O12 Cd2 O11S 47.9(5) . . ?
C7B N1 C12 121.7(12) . . ?
C7B N1 C2K 117.8(11) . . ?
C12 N1 C2K 119.9(11) . . ?
C11Q N2 C15B 118.4(13) . . ?
C11Q N2 Cd1 120.7(9) . 4_566 ?
C15B N2 Cd1 120.6(10) . 4_566 ?
C5J N3 C1R 118.5(13) . . ?
C5J N3 Cd1 121.9(10) . 3_666 ?
C1R N3 Cd1 119.4(9) . 3_666 ?
C6C N4 C10 115.6(13) . . ?
C6C N4 Cd1 118.7(10) . . ?
C10 N4 Cd1 125.7(10) . . ?
O1O N5 O2O 128(2) . . ?
O1O N5 O3W 110(2) . . ?
O2O N5 O3W 121.4(19) . . ?
C27D N8 C17G 121.1(12) . . ?
C27D N8 C22I 118.1(12) . . ?
C17G N8 C22I 120.3(12) . . ?
C30M N11 C26U 117.6(13) . . ?
C30M N11 Cd2 122.1(10) . . ?
C26U N11 Cd2 120.3(10) . . ?
C33H N12 C32U 126(2) . . ?
C33H N12 C31T 117(2) . . ?
C32U N12 C31T 117.4(19) . . ?
C16 N10A C19K 118.9(14) . . ?
C16 N10A Cd2 121.3(11) . 3_767 ?
C19K N10A Cd2 119.7(10) . 3_767 ?
C21 N9F C25G 116.8(14) . . ?
C21 N9F Cd2 123.2(10) . 4_565 ?
C25G N9F Cd2 119.5(11) . 4_565 ?
O11S N13H O13 120.2(18) . . ?
O11S N13H O12 119.8(18) . . ?
O13 N13H O12 120(2) . . ?
O5J N6L O4 123.8(19) . . ?
O5J N6L O6T 116.7(17) . . ?
O4 N6L O6T 119.4(17) . . ?
O10E N14P O9N 125.8(19) . . ?
O10E N14P O8V 111.9(18) . . ?
O9N N14P O8V 122.2(18) . . ?
C37X N7Q C35Y 154(4) . . ?
C37X N7Q C36 91(3) . . ?
C35Y N7Q C36 113(3) . . ?
N13H O12 Cd2 96.2(14) . . ?
C33H O14E Cd2 150.0(14) . . ?
N13H O11S Cd2 95.5(13) . . ?
N6L O6T Cd1 111.6(11) . . ?
N14P O8V Cd2 105.6(12) . . ?
N5 O3W Cd1 106.2(15) . . ?
C37X O7Z Cd1 159(2) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C8D C9 C10 N4 0(3) . . . . ?
C17G C18 C20A C19K 2(3) . . . . ?
C8D C7B C6C N4 4(2) . . . . ?
N1 C7B C6C N4 -176.4(13) . . . . ?
N2 C15B C14C C13Y 0(3) . . . . ?
C10 C9 C8D C7B 2(3) . . . . ?
C6C C7B C8D C9 -4(2) . . . . ?
N1 C7B C8D C9 177.0(16) . . . . ?
N10A C16 C17G N8 -178.2(15) . . . . ?
N10A C16 C17G C18 2(3) . . . . ?
C20A C18 C17G C16 -2(2) . . . . ?
C20A C18 C17G N8 177.8(15) . . . . ?
N9F C21 C22I C23I -1(2) . . . . ?
N9F C21 C22I N8 179.2(14) . . . . ?
C21 C22I C23I C24N 3(3) . . . . ?
N8 C22I C23I C24N -177.3(17) . . . . ?
C18 C20A C19K N10A -1(3) . . . . ?
C26U C27D C28L C29P 0(3) . . . . ?
N8 C27D C28L C29P -178.3(17) . . . . ?
C1R C2K C3M C4X 2(2) . . . . ?
N1 C2K C3M C4X -179.7(15) . . . . ?
C22I C23I C24N C25G -2(3) . . . . ?
N9F C25G C24N C23I -1(3) . . . . ?
N11 C30M C29P C28L 4(3) . . . . ?
C27D C28L C29P C30M -2(3) . . . . ?
N1 C12 C11Q N2 -179.3(14) . . . . ?
C13Y C12 C11Q N2 -2(2) . . . . ?
C3M C2K C1R N3 -4(2) . . . . ?
N1 C2K C1R N3 177.1(14) . . . . ?
C28L C27D C26U N11 1(2) . . . . ?
N8 C27D C26U N11 179.0(14) . . . . ?
C2K C3M C4X C5J 1(2) . . . . ?
N3 C5J C4X C3M 0(3) . . . . ?
C15B C14C C13Y C12 0(3) . . . . ?
C11Q C12 C13Y C14C 1(2) . . . . ?
N1 C12 C13Y C14C 178.0(16) . . . . ?
C6C C7B N1 C12 -37.8(19) . . . . ?
C8D C7B N1 C12 141.7(15) . . . . ?
C6C C7B N1 C2K 132.6(14) . . . . ?
C8D C7B N1 C2K -47.9(19) . . . . ?
C11Q C12 N1 C7B 141.5(15) . . . . ?
C13Y C12 N1 C7B -36(2) . . . . ?
C11Q C12 N1 C2K -29(2) . . . . ?
C13Y C12 N1 C2K 154.2(14) . . . . ?
C1R C2K N1 C7B -40.1(19) . . . . ?
C3M C2K N1 C7B 141.3(15) . . . . ?
C1R C2K N1 C12 130.5(15) . . . . ?
C3M C2K N1 C12 -48(2) . . . . ?
C12 C11Q N2 C15B 2(2) . . . . ?
C12 C11Q N2 Cd1 -171.2(11) . . . 4_566 ?
C14C C15B N2 C11Q -1(3) . . . . ?
C14C C15B N2 Cd1 172.2(14) . . . 4_566 ?
C4X C5J N3 C1R -2(2) . . . . ?
C4X C5J N3 Cd1 173.4(12) . . . 3_666 ?
C2K C1R N3 C5J 5(2) . . . . ?
C2K C1R N3 Cd1 -171.1(11) . . . 3_666 ?
C7B C6C N4 C10 -3(2) . . . . ?
C7B C6C N4 Cd1 180.0(11) . . . . ?
C9 C10 N4 C6C 1(3) . . . . ?
C9 C10 N4 Cd1 177.8(15) . . . . ?
C28L C27D N8 C17G 52(2) . . . . ?
C26U C27D N8 C17G -125.6(16) . . . . ?
C28L C27D N8 C22I -135.6(17) . . . . ?
C26U C27D N8 C22I 47(2) . . . . ?
C16 C17G N8 C27D 32(2) . . . . ?
C18 C17G N8 C27D -148.0(15) . . . . ?
C16 C17G N8 C22I -139.7(15) . . . . ?
C18 C17G N8 C22I 40(2) . . . . ?
C23I C22I N8 C27D 47(2) . . . . ?
C21 C22I N8 C27D -133.9(15) . . . . ?
C23I C22I N8 C17G -141.1(16) . . . . ?
C21 C22I N8 C17G 38(2) . . . . ?
C29P C30M N11 C26U -3(3) . . . . ?
C29P C30M N11 Cd2 178.5(15) . . . . ?
C27D C26U N11 C30M 1(2) . . . . ?
C27D C26U N11 Cd2 178.9(11) . . . . ?
O14E C33H N12 C32U -179(2) . . . . ?
C34R C33H N12 C32U -4(3) . . . . ?
O14E C33H N12 C31T 8(3) . . . . ?
C34R C33H N12 C31T -177(2) . . . . ?
C17G C16 N10A C19K -1(2) . . . . ?
C17G C16 N10A Cd2 175.1(12) . . . 3_767 ?
C20A C19K N10A C16 0(2) . . . . ?
C20A C19K N10A Cd2 -175.8(13) . . . 3_767 ?
C22I C21 N9F C25G -2(2) . . . . ?
C22I C21 N9F Cd2 170.0(11) . . . 4_565 ?
C24N C25G N9F C21 3(3) . . . . ?
C24N C25G N9F Cd2 -169.1(15) . . . 4_565 ?
O7Z C37X N7Q C35Y -159(6) . . . . ?
C38 C37X N7Q C35Y 20(8) . . . . ?
O7Z C37X N7Q C36 -1(6) . . . . ?
C38 C37X N7Q C36 178(2) . . . . ?
O11S N13H O12 Cd2 9(2) . . . . ?
O13 N13H O12 Cd2 -175.8(16) . . . . ?
N12 C33H O14E Cd2 -177.6(18) . . . . ?
C34R C33H O14E Cd2 7(4) . . . . ?
O13 N13H O11S Cd2 176.0(16) . . . . ?
O12 N13H O11S Cd2 -8(2) . . . . ?
O5J N6L O6T Cd1 8(2) . . . . ?
O4 N6L O6T Cd1 -175.7(15) . . . . ?
O10E N14P O8V Cd2 -10.7(17) . . . . ?
O9N N14P O8V Cd2 164.9(15) . . . . ?
O1O N5 O3W Cd1 -2(2) . . . . ?
O2O N5 O3W Cd1 -171.4(16) . . . . ?
N7Q C37X O7Z Cd1 -149(5) . . . . ?
C38 C37X O7Z Cd1 33(7) . . . . ?

_refine_diff_density_max         4.844
_refine_diff_density_min         -1.740
_refine_diff_density_rms         0.223

####################################################################### 
# 
# 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_JXM-9_auto
_database_code_depnum_ccdc_archive 'CCDC 2475060'
loop_
_audit_author_name
_audit_author_address
'xue mei jing'
;Qingdao university
China
;
_audit_update_record             
;
2025-07-23 deposited with the CCDC.	2025-12-09 downloaded from the CCDC.
;
_audit_creation_date             2023-12-05
_audit_creation_method           
;
Olex2 1.5-alpha
(compiled 2023.11.24 svn.r209d9fb2 for OlexSys, GUI svn.r6869)
;
_chemical_formula_moiety         'C18 H19 Cd N7 O7'
_chemical_formula_sum            'C18 H19 Cd N7 O7'
_chemical_formula_weight         557.806
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
C 0.01788 0.00908 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.21560 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
Cd 0.13957 4.66084 19.22140 17.64440 4.46100 1.60290 0.59460 6.90890 24.70080
87.48250 5.06940 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.00304 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
N 0.03110 0.01806 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.52900 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
O 0.04960 0.03234 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
32.90890 0.25080 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 x+1/2,-y+1/2,-z
3 -x,y+1/2,-z+1/2
4 -x+1/2,-y,z+1/2
5 -x,-y,-z
6 -x-1/2,y-1/2,z
7 x,-y-1/2,z-1/2
8 x-1/2,y,-z-1/2

_symmetry_Int_Tables_number      61
_cell_length_a                   10.3394(2)
_cell_length_b                   15.8855(2)
_cell_length_c                   27.2314(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4472.66(12)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    7386
_cell_measurement_temperature    300.55(10)
_cell_measurement_theta_max      71.2160
_cell_measurement_theta_min      3.2390
_exptl_absorpt_coefficient_mu    8.311
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.32685
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.84a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.657
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2250.641
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.002
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0297
_diffrn_reflns_av_unetI/netI     0.0316
_diffrn_reflns_Laue_measured_fraction_full 0.9993
_diffrn_reflns_Laue_measured_fraction_max 0.9835
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            13115
_diffrn_reflns_point_group_measured_fraction_full 0.9993
_diffrn_reflns_point_group_measured_fraction_max 0.9835
_diffrn_reflns_theta_full        67.6840
_diffrn_reflns_theta_max         71.57
_diffrn_reflns_theta_min         3.25
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      300.55(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.9993
_diffrn_measured_fraction_theta_max 0.9835
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -94.00 -51.00   0.50    0.05    --    0.00 178.00-120.00   86
  2  ω    -98.00 -40.00   0.50    0.05    --    0.00 178.00  90.00  116
  3  ω     77.00 153.00   0.50    0.09    --  111.20  70.00  27.00  152
  4  ω     84.00 151.00   0.50    0.09    --  111.20 118.00 -90.00  134
  5  ω     26.00  52.00   0.50    0.09    --  111.20 -50.00-180.00   52
  6  ω     28.00  76.00   0.50    0.09    --  111.20 -63.00-180.00   96
  7  ω     41.00  93.00   0.50    0.09    --  111.20 -77.00-180.00  104
  8  ω     26.00  63.00   0.50    0.09    --  111.20 -63.00-150.00   74
  9  ω     30.00  56.00   0.50    0.09    --  111.20 -50.00-120.00   52
 10  ω     26.00  51.00   0.50    0.09    --  111.20 -50.00  30.00   50
 11  ω     27.00  53.00   0.50    0.09    --  111.20 -51.00  53.00   52
 12  ω     77.00 102.00   0.50    0.09    --  111.20-111.00 -30.00   50
 13  ω     25.00  72.00   0.50    0.09    --  111.20-111.00 -30.00   94
 14  ω     58.00 109.00   0.50    0.09    --   55.60-118.00-176.00  102
 15  ω     16.00  41.00   0.50    0.05    --    0.00-118.00-176.00   50
 16  ω    -22.00   3.00   0.50    0.09    --  -55.60  15.00 -30.00   50
 17  ω    -49.00 -19.00   0.50    0.09    -- -102.00  50.00 -90.00   60
 18  ω    -53.00 -26.00   0.50    0.09    -- -102.00  51.00-160.00   54
 19  ω    -47.00  23.00   0.50    0.09    --  -55.60  51.00-160.00  140
 20  ω   -120.00 -51.00   0.50    0.09    --  -55.60 -70.00-103.00  138
 21  ω   -151.00-126.00   0.50    0.09    -- -102.00-118.00-176.00   50
 22  ω    -47.00 -11.00   0.50    0.09    --  -55.60 -70.00-103.00   72
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.1026440000
_diffrn_orient_matrix_UB_12      0.0358544000
_diffrn_orient_matrix_UB_13      -0.0352617000
_diffrn_orient_matrix_UB_21      -0.1061980000
_diffrn_orient_matrix_UB_22      -0.0488575000
_diffrn_orient_matrix_UB_23      0.0276443000
_diffrn_orient_matrix_UB_31      -0.0198672000
_diffrn_orient_matrix_UB_32      0.0757205000
_diffrn_orient_matrix_UB_33      0.0345161000
_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         0.0
_reflns_limit_h_max              12
_reflns_limit_h_min              0
_reflns_limit_k_max              19
_reflns_limit_k_min              0
_reflns_limit_l_max              33
_reflns_limit_l_min              0
_reflns_number_gt                3679
_reflns_number_total             4293
_reflns_threshold_expression     I>=2u(I)
_computing_cell_refinement       'CrysAlisPro 1.171.42.84a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.84a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.84a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.5-alpha (Bourhis et al., 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.5780
_refine_diff_density_min         -0.5472
_refine_diff_density_rms         0.0854
_refine_ls_d_res_high            0.8126
_refine_ls_d_res_low             13.6157
_refine_ls_extinction_coef       0.00010(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_goodness_of_fit_ref   1.0385
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    34
_refine_ls_number_parameters     301
_refine_ls_number_reflns         4293
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0426
_refine_ls_R_factor_gt           0.0365
_refine_ls_restrained_S_all      1.0385
_refine_ls_shift/su_max          -0.0007
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0564P)²+2.9106P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0979
_refine_ls_wR_factor_ref         0.1025
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C5(H5), C4(H4), C3(H3), C1(H1), C15(H15), C14(H14), C13(H13), C11(H11),
 C6(H6), C7(H7), C8(H8), C10(H10), C16(H16)
2.b Idealised Me refined as rotating group:
 C18(H18a,H18b,H18c), C17(H17a,H17b,H17c)
;
_atom_sites_solution_primary     dual
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_refinement_flags_posn
Cd1 Cd 0.55722(2) 0.657549(14) 0.372386(8) 0.04023(11) Uani 1.000000 .
O1 O 0.5471(3) 0.6047(2) 0.29409(11) 0.0748(9) Uani 1.000000 .
O2 O 0.2901(3) 0.8368(2) 0.31683(14) 0.0868(11) Uani 1.000000 .
O3 O 0.4706(3) 0.7796(2) 0.33299(13) 0.0812(10) Uani 1.000000 .
O4 O 0.3017(5) 0.7228(3) 0.3585(2) 0.1340(19) Uani 1.000000 .
O5 O 0.8964(4) 0.5139(2) 0.41920(17) 0.0954(12) Uani 1.000000 .
O6 O 0.7362(5) 0.5831(3) 0.44555(19) 0.1337(19) Uani 1.000000 .
O7 O 0.7371(4) 0.5525(3) 0.37417(14) 0.0917(12) Uani 1.000000 .
N1 N 0.5220(3) 0.67960(18) 0.57875(10) 0.0430(6) Uani 1.000000 .
N2 N 0.5373(3) 0.72927(18) 0.44715(10) 0.0457(7) Uani 1.000000 .
N3 N 0.2444(3) 0.7672(2) 0.64624(10) 0.0452(6) Uani 1.000000 .
N4 N 0.5724(3) 0.45375(18) 0.60026(11) 0.0448(6) Uani 1.000000 .
N5 N 0.4676(4) 0.5205(3) 0.23458(13) 0.0713(10) Uani 1.000000 .
N6 N 0.3508(3) 0.7797(2) 0.33596(12) 0.0600(8) Uani 1.000000 .
N7 N 0.7915(4) 0.5457(2) 0.41511(14) 0.0646(9) Uani 1.000000 .
C1 C 0.5288(4) 0.6879(2) 0.48970(12) 0.0439(7) Uani 1.000000 .
H1 H 0.5234(4) 0.6295(2) 0.48878(12) 0.0527(9) Uiso 1.000000 R
C2 C 0.5277(3) 0.7271(2) 0.53526(12) 0.0399(7) Uani 1.000000 .
C3 C 0.5334(4) 0.8148(2) 0.53619(14) 0.0479(8) Uani 1.000000 .
H3 H 0.5326(4) 0.8437(2) 0.56587(14) 0.0574(10) Uiso 1.000000 R
C4 C 0.5401(4) 0.8577(2) 0.49229(15) 0.0531(9) Uani 1.000000 .
H4 H 0.5428(4) 0.9162(2) 0.49203(15) 0.0638(11) Uiso 1.000000 R
C5 C 0.5428(4) 0.8134(2) 0.44872(14) 0.0479(8) Uani 1.000000 .
H5 H 0.5487(4) 0.8431(2) 0.41937(14) 0.0575(10) Uiso 1.000000 R
C6 C 0.6949(4) 0.4459(2) 0.58724(15) 0.0541(9) Uani 1.000000 .
H6 H 0.7332(4) 0.3931(2) 0.58916(15) 0.0649(11) Uiso 1.000000 R
C7 C 0.7682(4) 0.5128(3) 0.57091(16) 0.0622(11) Uani 1.000000 .
H7 H 0.8544(4) 0.5049(3) 0.56219(16) 0.0746(13) Uiso 1.000000 R
C8 C 0.7127(4) 0.5911(2) 0.56766(15) 0.0540(9) Uani 1.000000 .
H8 H 0.7603(4) 0.6369(2) 0.55647(15) 0.0648(11) Uiso 1.000000 R
C9 C 0.5856(3) 0.6007(2) 0.58119(11) 0.0396(7) Uani 1.000000 .
C10 C 0.5187(3) 0.5306(2) 0.59736(13) 0.0441(7) Uani 1.000000 .
H10 H 0.4327(3) 0.5369(2) 0.60665(13) 0.0529(9) Uiso 1.000000 R
C11 C 0.3241(3) 0.7423(2) 0.61015(12) 0.0434(7) Uani 1.000000 .
H11 H 0.2981(3) 0.7506(2) 0.57782(12) 0.0521(9) Uiso 1.000000 R
C12 C 0.4422(3) 0.7053(2) 0.61847(12) 0.0387(7) Uani 1.000000 .
C13 C 0.4803(4) 0.6931(3) 0.66679(13) 0.0543(9) Uani 1.000000 .
H13 H 0.5602(4) 0.6691(3) 0.67401(13) 0.0652(11) Uiso 1.000000 R
C14 C 0.3984(4) 0.7167(3) 0.70346(14) 0.0664(12) Uani 1.000000 .
H14 H 0.4210(4) 0.7076(3) 0.73609(14) 0.0796(14) Uiso 1.000000 R
C15 C 0.2817(4) 0.7542(3) 0.69202(13) 0.0585(10) Uani 1.000000 .
H15 H 0.2275(4) 0.7710(3) 0.71746(13) 0.0702(12) Uiso 1.000000 R
C16 C 0.4725(5) 0.5512(3) 0.27932(16) 0.0703(12) Uani 1.000000 .
H16 H 0.4133(5) 0.5299(3) 0.30185(16) 0.0844(14) Uiso 1.000000 R
C17 C 0.5527(6) 0.5512(5) 0.1968(2) 0.111(2) Uani 1.000000 .
H17a H 0.619(3) 0.5103(16) 0.1906(14) 0.167(3) Uiso 1.000000 GR
H17b H 0.5042(11) 0.561(3) 0.1672(6) 0.167(3) Uiso 1.000000 GR
H17c H 0.592(4) 0.6030(19) 0.2073(9) 0.167(3) Uiso 1.000000 GR
C18 C 0.3765(7) 0.4540(4) 0.2216(2) 0.104(2) Uani 1.000000 .
H18a H 0.322(3) 0.4727(12) 0.1952(13) 0.157(3) Uiso 1.000000 GR
H18b H 0.4233(7) 0.4047(11) 0.2116(18) 0.157(3) Uiso 1.000000 GR
H18c H 0.324(3) 0.441(2) 0.2496(6) 0.157(3) Uiso 1.000000 GR


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 2.294(3) . ?
Cd1 O3 2.390(3) . ?
Cd1 O7 2.499(4) . ?
Cd1 N2 2.342(3) . ?
Cd1 N3 2.331(3) 2_566 ?
Cd1 N4 2.340(3) 5_666 ?
O1 C16 1.217(5) . ?
O2 N6 1.220(4) . ?
O3 N6 1.241(4) . ?
O4 N6 1.205(5) . ?
O5 N7 1.202(5) . ?
O6 N7 1.169(5) . ?
O7 N7 1.254(5) . ?
N1 C2 1.406(4) . ?
N1 C9 1.417(4) . ?
N1 C12 1.420(4) . ?
N2 C1 1.335(4) . ?
N2 C5 1.338(4) . ?
N3 C11 1.342(4) . ?
N3 C15 1.321(4) . ?
N4 C6 1.320(5) . ?
N4 C10 1.343(4) . ?
N5 C16 1.313(5) . ?
N5 C17 1.438(7) . ?
N5 C18 1.460(6) . ?
C1 H1 0.9300 . ?
C1 C2 1.389(5) . ?
C2 C3 1.393(5) . ?
C3 H3 0.9300 . ?
C3 C4 1.378(5) . ?
C4 H4 0.9300 . ?
C4 C5 1.380(6) . ?
C5 H5 0.9300 . ?
C6 H6 0.9300 . ?
C6 C7 1.379(5) . ?
C7 H7 0.9300 . ?
C7 C8 1.374(5) . ?
C8 H8 0.9300 . ?
C8 C9 1.373(5) . ?
C9 C10 1.384(5) . ?
C10 H10 0.9300 . ?
C11 H11 0.9300 . ?
C11 C12 1.374(5) . ?
C12 C13 1.387(5) . ?
C13 H13 0.9300 . ?
C13 C14 1.362(5) . ?
C14 H14 0.9300 . ?
C14 C15 1.382(5) . ?
C15 H15 0.9300 . ?
C16 H16 0.9300 . ?
C17 H17a 0.9600 . ?
C17 H17b 0.9600 . ?
C17 H17c 0.9600 . ?
C18 H18a 0.9600 . ?
C18 H18b 0.9600 . ?
C18 H18c 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
O3 Cd1 O1 82.10(13) . . ?
O7 Cd1 O1 78.91(13) . . ?
O7 Cd1 O3 146.01(12) . . ?
N2 Cd1 O1 169.10(12) . . ?
N2 Cd1 O3 87.85(11) . . ?
N2 Cd1 O7 111.93(12) . . ?
N3 Cd1 O1 91.34(10) 2_566 . ?
N3 Cd1 O3 78.30(11) 2_566 . ?
N3 Cd1 O7 74.26(12) 2_566 . ?
N3 Cd1 N2 90.73(10) 2_566 . ?
N4 Cd1 O1 89.61(11) 5_666 . ?
N4 Cd1 O3 122.77(11) 5_666 . ?
N4 Cd1 O7 85.16(12) 5_666 . ?
N4 Cd1 N2 92.31(10) 5_666 . ?
N4 Cd1 N3 158.80(10) 5_666 2_566 ?
C16 O1 Cd1 126.3(3) . . ?
N6 O3 Cd1 110.2(3) . . ?
N7 O7 Cd1 114.1(3) . . ?
C9 N1 C2 119.7(3) . . ?
C12 N1 C2 120.8(3) . . ?
C12 N1 C9 119.2(3) . . ?
C1 N2 Cd1 121.4(2) . . ?
C5 N2 Cd1 120.7(2) . . ?
C5 N2 C1 117.8(3) . . ?
C11 N3 Cd1 120.1(2) . 2_466 ?
C15 N3 Cd1 121.9(2) . 2_466 ?
C15 N3 C11 117.8(3) . . ?
C6 N4 Cd1 124.3(2) . 5_666 ?
C10 N4 Cd1 117.9(2) . 5_666 ?
C10 N4 C6 117.8(3) . . ?
C17 N5 C16 121.0(5) . . ?
C18 N5 C16 121.2(5) . . ?
C18 N5 C17 117.8(5) . . ?
O3 N6 O2 119.1(4) . . ?
O4 N6 O2 123.9(4) . . ?
O4 N6 O3 116.9(4) . . ?
O6 N7 O5 126.1(5) . . ?
O7 N7 O5 121.6(4) . . ?
O7 N7 O6 111.6(5) . . ?
H1 C1 N2 118.16(19) . . ?
C2 C1 N2 123.7(3) . . ?
C2 C1 H1 118.16(19) . . ?
C1 C2 N1 120.8(3) . . ?
C3 C2 N1 121.5(3) . . ?
C3 C2 C1 117.7(3) . . ?
H3 C3 C2 120.6(2) . . ?
C4 C3 C2 118.7(3) . . ?
C4 C3 H3 120.6(2) . . ?
H4 C4 C3 120.2(2) . . ?
C5 C4 C3 119.7(3) . . ?
C5 C4 H4 120.2(2) . . ?
C4 C5 N2 122.4(3) . . ?
H5 C5 N2 118.8(2) . . ?
H5 C5 C4 118.8(2) . . ?
H6 C6 N4 118.6(2) . . ?
C7 C6 N4 122.8(4) . . ?
C7 C6 H6 118.6(2) . . ?
H7 C7 C6 120.4(2) . . ?
C8 C7 C6 119.2(4) . . ?
C8 C7 H7 120.4(2) . . ?
H8 C8 C7 120.5(2) . . ?
C9 C8 C7 118.9(4) . . ?
C9 C8 H8 120.5(2) . . ?
C8 C9 N1 122.0(3) . . ?
C10 C9 N1 119.7(3) . . ?
C10 C9 C8 118.3(3) . . ?
C9 C10 N4 122.9(3) . . ?
H10 C10 N4 118.5(2) . . ?
H10 C10 C9 118.5(2) . . ?
H11 C11 N3 118.28(19) . . ?
C12 C11 N3 123.4(3) . . ?
C12 C11 H11 118.28(19) . . ?
C11 C12 N1 120.9(3) . . ?
C13 C12 N1 121.2(3) . . ?
C13 C12 C11 117.9(3) . . ?
H13 C13 C12 120.6(2) . . ?
C14 C13 C12 118.7(4) . . ?
C14 C13 H13 120.6(2) . . ?
H14 C14 C13 120.1(2) . . ?
C15 C14 C13 119.8(4) . . ?
C15 C14 H14 120.1(2) . . ?
C14 C15 N3 122.3(3) . . ?
H15 C15 N3 118.8(2) . . ?
H15 C15 C14 118.8(2) . . ?
N5 C16 O1 126.2(5) . . ?
H16 C16 O1 116.9(3) . . ?
H16 C16 N5 116.9(3) . . ?
H17a C17 N5 109.5 . . ?
H17b C17 N5 109.5 . . ?
H17b C17 H17a 109.5 . . ?
H17c C17 N5 109.5 . . ?
H17c C17 H17a 109.5 . . ?
H17c C17 H17b 109.5 . . ?
H18a C18 N5 109.5 . . ?
H18b C18 N5 109.5 . . ?
H18b C18 H18a 109.5 . . ?
H18c C18 N5 109.5 . . ?
H18c C18 H18a 109.5 . . ?
H18c C18 H18b 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
Cd1 O1 C16 N5 -179.4(4) . . . . ?
Cd1 O3 N6 O2 -178.5(3) . . . . ?
Cd1 O3 N6 O4 2.4(4) . . . . ?
Cd1 O7 N7 O5 -162.2(3) . . . . ?
Cd1 O7 N7 O6 8.5(4) . . . . ?
Cd1 N2 C1 C2 174.4(3) . . . . ?
Cd1 N2 C5 C4 -175.6(3) . . . . ?
Cd1 N3 C11 C12 173.2(2) 2_466 . . . ?
Cd1 N3 C15 C14 -173.8(4) 2_466 . . . ?
Cd1 N4 C6 C7 179.5(3) 5_666 . . . ?
Cd1 N4 C10 C9 -179.3(2) 5_666 . . . ?
O1 C16 N5 C17 -1.8(7) . . . . ?
O1 C16 N5 C18 177.8(6) . . . . ?
N1 C2 C1 N2 -178.4(3) . . . . ?
N1 C2 C3 C4 179.4(4) . . . . ?
N1 C9 C8 C7 -179.9(4) . . . . ?
N1 C9 C10 N4 179.5(3) . . . . ?
N1 C12 C11 N3 179.4(3) . . . . ?
N1 C12 C13 C14 -178.1(4) . . . . ?
N2 C1 C2 C3 1.2(5) . . . . ?
N2 C5 C4 C3 1.0(5) . . . . ?
N3 C11 C12 C13 0.2(4) . . . . ?
N3 C15 C14 C13 1.2(5) . . . . ?
N4 C6 C7 C8 -0.3(5) . . . . ?
N4 C10 C9 C8 -0.2(4) . . . . ?
C1 C2 C3 C4 -0.2(4) . . . . ?
C2 C3 C4 C5 -0.9(4) . . . . ?
C6 C7 C8 C9 0.5(5) . . . . ?
C7 C8 C9 C10 -0.3(5) . . . . ?
C11 C12 C13 C14 1.2(4) . . . . ?
C12 C13 C14 C15 -1.8(5) . . . . ?


_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 2.433
_oxdiff_exptl_absorpt_empirical_full_min 0.655
