# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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_1
_database_code_depnum_ccdc_archive 'CCDC 2095774'
loop_
_audit_author_name
_audit_author_address
'Pengfei Hao'
;School of Chemical and Material Science, Shanxi Normal University
China
;
_audit_update_record             
;
2021-07-12 deposited with the CCDC.	2021-09-15 downloaded from the CCDC.
;
_audit_creation_date             2020-12-25
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6226)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C32 H16 Cd N4 O8'
_chemical_formula_sum            'C32 H16 Cd N4 O8'
_chemical_formula_weight         696.89
_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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.0370(8)
_cell_length_b                   11.9459(11)
_cell_length_c                   14.2200(13)
_cell_angle_alpha                72.514(2)
_cell_angle_beta                 73.088(2)
_cell_angle_gamma                69.414(2)
_cell_volume                     1340.9(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9890
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.312
_cell_measurement_theta_min      2.461
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.879
_exptl_absorpt_correction_T_max  0.990
_exptl_absorpt_correction_T_min  0.983
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.726
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             696
_exptl_crystal_size_max          0.024
_exptl_crystal_size_mid          0.016
_exptl_crystal_size_min          0.012
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0177
_diffrn_reflns_av_unetI/netI     0.0196
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            19308
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.324
_diffrn_reflns_theta_min         2.667
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6222
_reflns_number_total             6577
_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 v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.512
_refine_diff_density_min         -0.660
_refine_diff_density_rms         0.057
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     406
_refine_ls_number_reflns         6577
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0242
_refine_ls_R_factor_gt           0.0226
_refine_ls_restrained_S_all      1.063
_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)+(0.0314P)²+0.6616P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0609
_refine_ls_wR_factor_ref         0.0618
_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:
 C9(H9), C25(H25), C10(H10), C13(H13), C11(H11), C20(H20), C19(H19), C31(H31),
 C32(H32), C3(H3), C4(H4), C23(H23), C21(H21), C6(H6), C22(H22), C5(H5)
;
_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 0.70043(2) 0.29008(2) 0.06799(2) 0.02666(5) Uani 1 1 d . . . . .
O4 O 0.20283(16) 0.65525(15) 0.10114(10) 0.0433(3) Uani 1 1 d . . . . .
N1 N 0.92409(16) 0.32056(12) 0.09040(10) 0.0258(3) Uani 1 1 d . . . . .
O6 O 1.21203(16) 0.23598(11) 0.32465(10) 0.0375(3) Uani 1 1 d . . . . .
O2 O 0.58496(18) 0.30970(13) 0.26034(12) 0.0457(3) Uani 1 1 d . . . . .
O1 O 0.51038(18) 0.44251(14) 0.12544(11) 0.0471(3) Uani 1 1 d . . . . .
O8 O 0.17159(17) 0.04861(14) 0.18715(10) 0.0426(3) Uani 1 1 d . . . . .
O3 O 0.42388(19) 0.71124(15) 0.06430(11) 0.0481(3) Uani 1 1 d . . . . .
O5 O 0.84706(17) 0.59884(13) 0.22747(10) 0.0407(3) Uani 1 1 d . . . . .
N4 N 0.33758(16) -0.01684(12) 0.29810(10) 0.0272(3) Uani 1 1 d . . . . .
O7 O 0.50396(15) -0.07708(15) 0.40787(11) 0.0450(3) Uani 1 1 d . . . . .
N2 N 1.03571(16) 0.41977(12) 0.27411(10) 0.0258(3) Uani 1 1 d . . . . .
N3 N 0.66501(18) 0.09969(13) 0.12104(11) 0.0329(3) Uani 1 1 d . . . . .
C9 C 1.05003(19) 0.32744(15) 0.01250(12) 0.0263(3) Uani 1 1 d . . . . .
H9 H 1.0499 0.3092 -0.0466 0.032 Uiso 1 1 calc R U . . .
C25 C 0.5423(2) 0.08315(15) 0.19874(12) 0.0291(3) Uani 1 1 d . . . . .
H25 H 0.5022 0.1357 0.2429 0.035 Uiso 1 1 calc R U . . .
C12 C 1.04810(18) 0.38568(14) 0.18246(11) 0.0245(3) Uani 1 1 d . . . . .
C10 C 1.17962(19) 0.36047(15) 0.01655(12) 0.0285(3) Uani 1 1 d . . . . .
H10 H 1.2660 0.3622 -0.0382 0.034 Uiso 1 1 calc R U . . .
C24 C 0.47374(19) -0.00957(14) 0.21515(13) 0.0287(3) Uani 1 1 d . . . . .
C29 C 0.04384(19) 0.02757(14) 0.35996(12) 0.0266(3) Uani 1 1 d . . . . .
C8 C 0.3193(2) 0.66552(15) 0.12576(13) 0.0308(3) Uani 1 1 d . . . . .
C18 C 1.12639(18) 0.33398(14) 0.34292(12) 0.0252(3) Uani 1 1 d . . . . .
C13 C 0.92468(19) 0.34893(15) 0.17446(12) 0.0265(3) Uani 1 1 d . . . . .
H13 H 0.8390 0.3436 0.2293 0.032 Uiso 1 1 calc R U . . .
C11 C 1.17924(19) 0.39098(15) 0.10317(12) 0.0273(3) Uani 1 1 d . . . . .
H11 H 1.2643 0.4143 0.1079 0.033 Uiso 1 1 calc R U . . .
C30 C 0.1847(2) 0.02233(14) 0.27387(12) 0.0282(3) Uani 1 1 d . . . . .
C17 C 1.10899(18) 0.36823(13) 0.43819(12) 0.0244(3) Uani 1 1 d . . . . .
C28 C 0.06793(17) -0.00317(13) 0.45927(11) 0.0239(3) Uani 1 1 d . . . . .
C20 C 1.1925(2) 0.28672(15) 0.50996(13) 0.0304(3) Uani 1 1 d . . . . .
H20 H 1.2587 0.2103 0.4986 0.036 Uiso 1 1 calc R U . . .
C19 C 0.8218(2) 0.68144(15) 0.39971(13) 0.0309(3) Uani 1 1 d . . . . .
H19 H 0.7647 0.7367 0.3516 0.037 Uiso 1 1 calc R U . . .
C16 C 1.00769(18) 0.48421(13) 0.45442(11) 0.0228(3) Uani 1 1 d . . . . .
C7 C 0.3267(2) 0.62575(15) 0.23536(12) 0.0286(3) Uani 1 1 d . . . . .
C1 C 0.50988(19) 0.41286(16) 0.21854(14) 0.0315(3) Uani 1 1 d . . . . .
C26 C 0.36705(19) -0.04713(15) 0.39524(13) 0.0291(3) Uani 1 1 d . . . . .
C31 C -0.1098(2) 0.06404(17) 0.34218(13) 0.0335(3) Uani 1 1 d . . . . .
H31 H -0.1245 0.0842 0.2764 0.040 Uiso 1 1 calc R U . . .
C27 C 0.22405(18) -0.04075(14) 0.47985(12) 0.0268(3) Uani 1 1 d . . . . .
C15 C 0.91998(19) 0.56879(14) 0.38219(11) 0.0254(3) Uani 1 1 d . . . . .
C32 C 0.2447(2) -0.07102(17) 0.57724(13) 0.0338(4) Uani 1 1 d . . . . .
H32 H 0.3481 -0.0962 0.5900 0.041 Uiso 1 1 calc R U . . .
C14 C 0.92848(19) 0.53486(15) 0.28823(12) 0.0272(3) Uani 1 1 d . . . . .
C2 C 0.41719(19) 0.50975(16) 0.27859(13) 0.0290(3) Uani 1 1 d . . . . .
C3 C 0.4227(2) 0.48298(19) 0.38011(14) 0.0382(4) Uani 1 1 d . . . . .
H3 H 0.4824 0.4059 0.4095 0.046 Uiso 1 1 calc R U . . .
C4 C 0.3404(3) 0.5699(2) 0.43751(15) 0.0439(5) Uani 1 1 d . . . . .
H4 H 0.3467 0.5517 0.5048 0.053 Uiso 1 1 calc R U . . .
C23 C 0.5307(2) -0.08845(17) 0.15038(16) 0.0416(4) Uani 1 1 d . . . . .
H23 H 0.4865 -0.1518 0.1607 0.050 Uiso 1 1 calc R U . . .
C21 C 0.7193(2) 0.02354(18) 0.05751(15) 0.0415(4) Uani 1 1 d . . . . .
H21 H 0.8035 0.0347 0.0030 0.050 Uiso 1 1 calc R U . . .
C6 C 0.2410(2) 0.71139(17) 0.29487(15) 0.0378(4) Uani 1 1 d . . . . .
H6 H 0.1780 0.7878 0.2668 0.045 Uiso 1 1 calc R U . . .
C22 C 0.6560(3) -0.06994(19) 0.06942(17) 0.0469(5) Uani 1 1 d . . . . .
H22 H 0.6968 -0.1205 0.0236 0.056 Uiso 1 1 calc R U . . .
C5 C 0.2490(3) 0.6836(2) 0.39507(15) 0.0434(4) Uani 1 1 d . . . . .
H5 H 0.1927 0.7416 0.4340 0.052 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cd1 O4 2.2825(14) 2_665 ?
Cd1 N1 2.2982(13) . ?
Cd1 O1 2.1934(13) . ?
Cd1 O3 2.4618(15) 2_665 ?
Cd1 N3 2.2770(14) . ?
Cd1 C8 2.6917(17) 2_665 ?
O4 Cd1 2.2825(14) 2_665 ?
O4 C8 1.256(2) . ?
N1 C9 1.344(2) . ?
N1 C13 1.3388(19) . ?
O6 C18 1.2107(19) . ?
O2 C1 1.240(2) . ?
O1 C1 1.263(2) . ?
O8 C30 1.208(2) . ?
O3 Cd1 2.4618(15) 2_665 ?
O3 C8 1.245(2) . ?
O5 C14 1.204(2) . ?
N4 C24 1.443(2) . ?
N4 C30 1.404(2) . ?
N4 C26 1.399(2) . ?
O7 C26 1.213(2) . ?
N2 C12 1.4419(18) . ?
N2 C18 1.397(2) . ?
N2 C14 1.4091(19) . ?
N3 C25 1.341(2) . ?
N3 C21 1.344(2) . ?
C9 H9 0.9300 . ?
C9 C10 1.381(2) . ?
C25 H25 0.9300 . ?
C25 C24 1.382(2) . ?
C12 C13 1.378(2) . ?
C12 C11 1.383(2) . ?
C10 H10 0.9300 . ?
C10 C11 1.384(2) . ?
C24 C23 1.380(2) . ?
C29 C30 1.485(2) . ?
C29 C28 1.410(2) . ?
C29 C31 1.376(2) . ?
C8 Cd1 2.6917(17) 2_665 ?
C8 C7 1.501(2) . ?
C18 C17 1.480(2) . ?
C13 H13 0.9300 . ?
C11 H11 0.9300 . ?
C17 C20 1.376(2) . ?
C17 C16 1.4100(19) . ?
C28 C28 1.420(3) 2_556 ?
C28 C27 1.412(2) . ?
C20 H20 0.9300 . ?
C20 C19 1.405(2) 2_766 ?
C19 C20 1.405(2) 2_766 ?
C19 H19 0.9300 . ?
C19 C15 1.376(2) . ?
C16 C16 1.412(3) 2_766 ?
C16 C15 1.411(2) . ?
C7 C2 1.397(2) . ?
C7 C6 1.394(2) . ?
C1 C2 1.506(2) . ?
C26 C27 1.485(2) . ?
C31 H31 0.9300 . ?
C31 C32 1.407(2) 2_556 ?
C27 C32 1.373(2) . ?
C15 C14 1.483(2) . ?
C32 C31 1.407(2) 2_556 ?
C32 H32 0.9300 . ?
C2 C3 1.394(2) . ?
C3 H3 0.9300 . ?
C3 C4 1.383(3) . ?
C4 H4 0.9300 . ?
C4 C5 1.378(3) . ?
C23 H23 0.9300 . ?
C23 C22 1.386(3) . ?
C21 H21 0.9300 . ?
C21 C22 1.372(3) . ?
C6 H6 0.9300 . ?
C6 C5 1.380(3) . ?
C22 H22 0.9300 . ?
C5 H5 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
O4 Cd1 N1 86.93(5) 2_665 . ?
O4 Cd1 O3 55.05(5) 2_665 2_665 ?
O4 Cd1 C8 27.71(5) 2_665 2_665 ?
N1 Cd1 O3 141.83(5) . 2_665 ?
N1 Cd1 C8 114.63(5) . 2_665 ?
O1 Cd1 O4 111.78(6) . 2_665 ?
O1 Cd1 N1 100.16(5) . . ?
O1 Cd1 O3 97.51(5) . 2_665 ?
O1 Cd1 N3 118.79(6) . . ?
O1 Cd1 C8 104.28(5) . 2_665 ?
O3 Cd1 C8 27.50(5) 2_665 2_665 ?
N3 Cd1 O4 114.38(5) . 2_665 ?
N3 Cd1 N1 119.96(5) . . ?
N3 Cd1 O3 78.82(5) . 2_665 ?
N3 Cd1 C8 98.67(5) . 2_665 ?
C8 O4 Cd1 94.59(11) . 2_665 ?
C9 N1 Cd1 119.53(10) . . ?
C13 N1 Cd1 121.84(10) . . ?
C13 N1 C9 117.96(13) . . ?
C1 O1 Cd1 103.15(11) . . ?
C8 O3 Cd1 86.58(11) . 2_665 ?
C30 N4 C24 116.90(14) . . ?
C26 N4 C24 116.94(13) . . ?
C26 N4 C30 125.62(13) . . ?
C18 N2 C12 117.21(12) . . ?
C18 N2 C14 125.63(13) . . ?
C14 N2 C12 117.12(12) . . ?
C25 N3 Cd1 117.30(11) . . ?
C25 N3 C21 117.80(15) . . ?
C21 N3 Cd1 120.29(12) . . ?
N1 C9 H9 118.6 . . ?
N1 C9 C10 122.77(14) . . ?
C10 C9 H9 118.6 . . ?
N3 C25 H25 119.0 . . ?
N3 C25 C24 122.02(15) . . ?
C24 C25 H25 119.0 . . ?
C13 C12 N2 118.56(14) . . ?
C13 C12 C11 120.12(14) . . ?
C11 C12 N2 121.32(14) . . ?
C9 C10 H10 120.4 . . ?
C9 C10 C11 119.17(15) . . ?
C11 C10 H10 120.4 . . ?
C25 C24 N4 118.05(14) . . ?
C23 C24 N4 121.79(15) . . ?
C23 C24 C25 120.09(15) . . ?
C28 C29 C30 119.90(14) . . ?
C31 C29 C30 119.75(15) . . ?
C31 C29 C28 120.35(15) . . ?
O4 C8 Cd1 57.70(9) . 2_665 ?
O4 C8 C7 117.68(16) . . ?
O3 C8 Cd1 65.92(10) . 2_665 ?
O3 C8 O4 123.04(17) . . ?
O3 C8 C7 119.22(15) . . ?
C7 C8 Cd1 172.84(12) . 2_665 ?
O6 C18 N2 120.46(14) . . ?
O6 C18 C17 122.71(14) . . ?
N2 C18 C17 116.82(13) . . ?
N1 C13 C12 122.16(14) . . ?
N1 C13 H13 118.9 . . ?
C12 C13 H13 118.9 . . ?
C12 C11 C10 117.78(14) . . ?
C12 C11 H11 121.1 . . ?
C10 C11 H11 121.1 . . ?
O8 C30 N4 120.67(15) . . ?
O8 C30 C29 122.92(15) . . ?
N4 C30 C29 116.41(14) . . ?
C20 C17 C18 119.65(13) . . ?
C20 C17 C16 120.58(14) . . ?
C16 C17 C18 119.76(13) . . ?
C29 C28 C28 119.27(17) . 2_556 ?
C29 C28 C27 121.64(14) . . ?
C27 C28 C28 119.09(17) . 2_556 ?
C17 C20 H20 119.9 . . ?
C17 C20 C19 120.20(14) . 2_766 ?
C19 C20 H20 119.9 2_766 . ?
C20 C19 H19 119.9 2_766 . ?
C15 C19 C20 120.25(14) . 2_766 ?
C15 C19 H19 119.9 . . ?
C17 C16 C16 119.19(16) . 2_766 ?
C17 C16 C15 121.51(13) . . ?
C15 C16 C16 119.29(16) . 2_766 ?
C2 C7 C8 123.20(15) . . ?
C6 C7 C8 117.26(16) . . ?
C6 C7 C2 119.52(16) . . ?
O2 C1 O1 122.65(17) . . ?
O2 C1 C2 120.00(17) . . ?
O1 C1 C2 117.33(16) . . ?
N4 C26 C27 116.81(14) . . ?
O7 C26 N4 120.44(15) . . ?
O7 C26 C27 122.76(16) . . ?
C29 C31 H31 119.8 . . ?
C29 C31 C32 120.48(15) . 2_556 ?
C32 C31 H31 119.8 2_556 . ?
C28 C27 C26 119.60(14) . . ?
C32 C27 C28 120.62(14) . . ?
C32 C27 C26 119.78(14) . . ?
C19 C15 C16 120.48(14) . . ?
C19 C15 C14 119.47(13) . . ?
C16 C15 C14 120.01(13) . . ?
C31 C32 H32 119.9 2_556 . ?
C27 C32 C31 120.18(15) . 2_556 ?
C27 C32 H32 119.9 . . ?
O5 C14 N2 120.62(14) . . ?
O5 C14 C15 123.24(14) . . ?
N2 C14 C15 116.12(13) . . ?
C7 C2 C1 121.90(15) . . ?
C3 C2 C7 119.14(16) . . ?
C3 C2 C1 118.96(16) . . ?
C2 C3 H3 119.7 . . ?
C4 C3 C2 120.65(18) . . ?
C4 C3 H3 119.7 . . ?
C3 C4 H4 120.0 . . ?
C5 C4 C3 120.07(18) . . ?
C5 C4 H4 120.0 . . ?
C24 C23 H23 121.2 . . ?
C24 C23 C22 117.67(17) . . ?
C22 C23 H23 121.2 . . ?
N3 C21 H21 118.5 . . ?
N3 C21 C22 123.00(17) . . ?
C22 C21 H21 118.5 . . ?
C7 C6 H6 119.7 . . ?
C5 C6 C7 120.51(18) . . ?
C5 C6 H6 119.7 . . ?
C23 C22 H22 120.3 . . ?
C21 C22 C23 119.41(17) . . ?
C21 C22 H22 120.3 . . ?
C4 C5 C6 120.08(18) . . ?
C4 C5 H5 120.0 . . ?
C6 C5 H5 120.0 . . ?

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 O4 C8 O3 9.2(2) 2_665 . . . ?
Cd1 O4 C8 C7 -173.68(13) 2_665 . . . ?
Cd1 N1 C9 C10 171.81(12) . . . . ?
Cd1 N1 C13 C12 -169.81(12) . . . . ?
Cd1 O1 C1 O2 -10.7(2) . . . . ?
Cd1 O1 C1 C2 167.52(11) . . . . ?
Cd1 O3 C8 O4 -8.55(18) 2_665 . . . ?
Cd1 O3 C8 C7 174.42(14) 2_665 . . . ?
Cd1 N3 C25 C24 156.93(14) . . . . ?
Cd1 N3 C21 C22 -155.94(18) . . . . ?
O4 C8 C7 C2 95.8(2) . . . . ?
O4 C8 C7 C6 -85.8(2) . . . . ?
N1 C9 C10 C11 -1.7(2) . . . . ?
O6 C18 C17 C20 0.0(3) . . . . ?
O6 C18 C17 C16 179.71(16) . . . . ?
O2 C1 C2 C7 -177.84(16) . . . . ?
O2 C1 C2 C3 2.5(2) . . . . ?
O1 C1 C2 C7 3.9(2) . . . . ?
O1 C1 C2 C3 -175.76(17) . . . . ?
O3 C8 C7 C2 -87.0(2) . . . . ?
O3 C8 C7 C6 91.4(2) . . . . ?
N4 C24 C23 C22 176.31(19) . . . . ?
N4 C26 C27 C28 -1.1(2) . . . . ?
N4 C26 C27 C32 179.07(15) . . . . ?
O7 C26 C27 C28 178.97(17) . . . . ?
O7 C26 C27 C32 -0.8(3) . . . . ?
N2 C12 C13 N1 177.27(14) . . . . ?
N2 C12 C11 C10 -177.98(14) . . . . ?
N2 C18 C17 C20 178.69(15) . . . . ?
N2 C18 C17 C16 -1.6(2) . . . . ?
N3 C25 C24 N4 -177.30(15) . . . . ?
N3 C25 C24 C23 -0.3(3) . . . . ?
N3 C21 C22 C23 -0.2(4) . . . . ?
C9 N1 C13 C12 0.8(2) . . . . ?
C9 C10 C11 C12 0.6(2) . . . . ?
C25 N3 C21 C22 -0.7(3) . . . . ?
C25 C24 C23 C22 -0.6(3) . . . . ?
C12 N2 C18 O6 0.5(2) . . . . ?
C12 N2 C18 C17 -178.15(14) . . . . ?
C12 N2 C14 O5 2.7(2) . . . . ?
C12 N2 C14 C15 -178.97(14) . . . . ?
C24 N4 C30 O8 7.3(2) . . . . ?
C24 N4 C30 C29 -173.41(13) . . . . ?
C24 N4 C26 O7 -6.8(2) . . . . ?
C24 N4 C26 C27 173.26(13) . . . . ?
C24 C23 C22 C21 0.8(3) . . . . ?
C29 C28 C27 C26 0.6(2) . . . . ?
C29 C28 C27 C32 -179.57(16) . . . . ?
C8 C7 C2 C1 -2.6(2) . . . . ?
C8 C7 C2 C3 177.01(16) . . . . ?
C8 C7 C6 C5 -176.54(17) . . . . ?
C18 N2 C12 C13 102.20(17) . . . . ?
C18 N2 C12 C11 -78.7(2) . . . . ?
C18 N2 C14 O5 -174.69(17) . . . . ?
C18 N2 C14 C15 3.6(2) . . . . ?
C18 C17 C20 C19 179.41(16) . . . 2_766 ?
C18 C17 C16 C16 -179.93(17) . . . 2_766 ?
C18 C17 C16 C15 0.8(2) . . . . ?
C13 N1 C9 C10 1.0(2) . . . . ?
C13 C12 C11 C10 1.1(2) . . . . ?
C11 C12 C13 N1 -1.8(2) . . . . ?
C30 N4 C24 C25 105.07(18) . . . . ?
C30 N4 C24 C23 -71.9(2) . . . . ?
C30 N4 C26 O7 -178.11(16) . . . . ?
C30 N4 C26 C27 2.0(2) . . . . ?
C30 C29 C28 C28 179.52(17) . . . 2_556 ?
C30 C29 C28 C27 -0.8(2) . . . . ?
C30 C29 C31 C32 -179.18(16) . . . 2_556 ?
C17 C16 C15 C19 179.96(16) . . . . ?
C17 C16 C15 C14 2.2(2) . . . . ?
C28 C29 C30 O8 -179.33(16) . . . . ?
C28 C29 C30 N4 1.5(2) . . . . ?
C28 C29 C31 C32 -0.1(3) . . . 2_556 ?
C28 C28 C27 C26 -179.68(17) 2_556 . . . ?
C28 C28 C27 C32 0.1(3) 2_556 . . . ?
C28 C27 C32 C31 -0.4(3) . . . 2_556 ?
C20 C17 C16 C16 -0.3(3) . . . 2_766 ?
C20 C17 C16 C15 -179.50(16) . . . . ?
C20 C19 C15 C16 -0.2(3) 2_766 . . . ?
C20 C19 C15 C14 177.57(17) 2_766 . . . ?
C19 C15 C14 O5 -3.8(3) . . . . ?
C19 C15 C14 N2 177.96(16) . . . . ?
C16 C17 C20 C19 -0.3(3) . . . 2_766 ?
C16 C16 C15 C19 0.7(3) 2_766 . . . ?
C16 C16 C15 C14 -177.04(18) 2_766 . . . ?
C16 C15 C14 O5 173.97(17) . . . . ?
C16 C15 C14 N2 -4.3(2) . . . . ?
C7 C2 C3 C4 -0.2(3) . . . . ?
C7 C6 C5 C4 -0.9(3) . . . . ?
C1 C2 C3 C4 179.43(17) . . . . ?
C26 N4 C24 C25 -67.0(2) . . . . ?
C26 N4 C24 C23 116.1(2) . . . . ?
C26 N4 C30 O8 178.62(16) . . . . ?
C26 N4 C30 C29 -2.1(2) . . . . ?
C26 C27 C32 C31 179.34(16) . . . 2_556 ?
C31 C29 C30 O8 -0.2(3) . . . . ?
C31 C29 C30 N4 -179.42(15) . . . . ?
C31 C29 C28 C28 0.4(3) . . . 2_556 ?
C31 C29 C28 C27 -179.93(16) . . . . ?
C14 N2 C12 C13 -75.45(19) . . . . ?
C14 N2 C12 C11 103.65(18) . . . . ?
C14 N2 C18 O6 177.97(16) . . . . ?
C14 N2 C18 C17 -0.7(2) . . . . ?
C2 C7 C6 C5 1.9(3) . . . . ?
C2 C3 C4 C5 1.3(3) . . . . ?
C3 C4 C5 C6 -0.7(3) . . . . ?
C21 N3 C25 C24 0.9(3) . . . . ?
C6 C7 C2 C1 178.98(15) . . . . ?
C6 C7 C2 C3 -1.4(2) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_chemical_properties_physical    Light-sensitive,Photo-sensitive
####################################################################### 
# 
# 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_4
_database_code_depnum_ccdc_archive 'CCDC 2095777'
loop_
_audit_author_name
_audit_author_address
'Pengfei Hao'
;School of Chemical and Material Science, Shanxi Normal University
China
;
_audit_update_record             
;
2021-07-12 deposited with the CCDC.	2021-09-15 downloaded from the CCDC.
;
_audit_creation_date             2020-12-25
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6226)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C38 H22 Cd N4 O9'
_chemical_formula_sum            'C38 H22 Cd N4 O9'
_chemical_formula_weight         790.99
_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      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_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   18.933(6)
_cell_length_b                   11.390(4)
_cell_length_c                   28.638(9)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     6175(4)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9463
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      27.59
_cell_measurement_theta_min      2.20
_shelx_estimated_absorpt_T_max   0.955
_shelx_estimated_absorpt_T_min   0.933
_exptl_absorpt_coefficient_mu    0.777
_exptl_absorpt_correction_T_max  0.954
_exptl_absorpt_correction_T_min  0.932
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.702
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3184
_exptl_crystal_size_max          0.09
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0317
_diffrn_reflns_av_unetI/netI     0.0252
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            36229
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.710
_diffrn_reflns_theta_min         1.783
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5213
_reflns_number_total             7144
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.361
_refine_diff_density_min         -0.422
_refine_diff_density_rms         0.058
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     470
_refine_ls_number_reflns         7144
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0528
_refine_ls_R_factor_gt           0.0324
_refine_ls_restrained_S_all      1.020
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0352P)²+3.9415P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0728
_refine_ls_wR_factor_ref         0.0820
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H,H) groups
2.a Rotating group:
 O9(H9A,H9B)
2.b Aromatic/amide H refined with riding coordinates:
 C16(H16), C12(H12), C11(H11), C17(H17), C28(H28), C5(H5), C34(H34), C21(H21),
 C27(H27), C37(H37), C33(H33), C24(H24), C36(H36), C3(H3), C23(H23), C22(H22),
 C1(H1), C2(H2), C30(H30), C31(H31)
;
_atom_sites_solution_hydrogens   mixed
_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 0.76447(2) 0.74581(2) 0.71814(2) 0.03539(7) Uani 1 1 d . . . . .
O3 O 0.60738(10) 0.31000(15) 0.38756(6) 0.0434(4) Uani 1 1 d . . . . .
O2 O 0.58662(10) 0.55678(15) 0.61088(5) 0.0417(4) Uani 1 1 d . . . . .
O1 O 0.52159(11) 0.90644(15) 0.54901(6) 0.0470(5) Uani 1 1 d . . . . .
O4 O 0.53858(11) 0.65614(16) 0.32337(6) 0.0490(5) Uani 1 1 d . . . . .
N2 N 0.56480(11) 0.73667(16) 0.57921(6) 0.0298(4) Uani 1 1 d . . . . .
O8 O 0.74066(11) 0.41781(17) 1.16502(6) 0.0474(5) Uani 1 1 d . . . . .
O9 O 0.81911(11) 0.92712(16) 0.71703(6) 0.0506(5) Uani 1 1 d . . . . .
H9A H 0.8025 0.9682 0.6947 0.076 Uiso 1 1 d R U . . .
H9B H 0.8080 0.9653 0.7416 0.076 Uiso 1 1 d R U . . .
O7 O 0.68091(12) 0.26667(16) 1.13852(6) 0.0501(5) Uani 1 1 d . . . . .
O5 O 0.69948(12) 0.62927(18) 0.77320(6) 0.0523(5) Uani 1 1 d . . . . .
N3 N 0.57237(11) 0.48332(17) 0.35547(6) 0.0316(4) Uani 1 1 d . . . . .
O6 O 0.72769(12) 0.8047(2) 0.79860(7) 0.0561(6) Uani 1 1 d . . . . .
N1 N 0.65771(12) 0.81269(18) 0.68684(6) 0.0378(5) Uani 1 1 d . . . . .
N4 N 0.63106(12) 0.33031(18) 0.24961(7) 0.0386(5) Uani 1 1 d . . . . .
C14 C 0.56937(12) 0.58612(19) 0.44458(7) 0.0253(5) Uani 1 1 d . . . . .
C10 C 0.54333(12) 0.75331(19) 0.49491(7) 0.0276(4) Uani 1 1 d . . . . .
C9 C 0.56608(11) 0.63609(18) 0.48975(7) 0.0251(5) Uani 1 1 d . . . . .
C8 C 0.58382(12) 0.56615(19) 0.52872(7) 0.0258(5) Uani 1 1 d . . . . .
C6 C 0.54168(13) 0.8077(2) 0.54189(8) 0.0307(5) Uani 1 1 d . . . . .
C13 C 0.54913(12) 0.6541(2) 0.40576(7) 0.0290(5) Uani 1 1 d . . . . .
C4 C 0.57486(14) 0.7897(2) 0.62457(7) 0.0316(5) Uani 1 1 d . . . . .
C15 C 0.59149(12) 0.46850(19) 0.43988(7) 0.0264(5) Uani 1 1 d . . . . .
C18 C 0.55228(13) 0.6019(2) 0.35831(8) 0.0330(5) Uani 1 1 d . . . . .
C16 C 0.60968(13) 0.4031(2) 0.47844(8) 0.0308(5) Uani 1 1 d . . . . .
H16 H 0.6251 0.3261 0.4748 0.037 Uiso 1 1 calc R U . . .
C7 C 0.57878(12) 0.6155(2) 0.57631(8) 0.0294(5) Uani 1 1 d . . . . .
C19 C 0.59216(13) 0.4122(2) 0.39322(8) 0.0308(5) Uani 1 1 d . . . . .
C12 C 0.52606(14) 0.7674(2) 0.41177(8) 0.0349(6) Uani 1 1 d . . . . .
H12 H 0.5118 0.8111 0.3860 0.042 Uiso 1 1 calc R U . . .
C11 C 0.52375(13) 0.8176(2) 0.45634(8) 0.0338(5) Uani 1 1 d . . . . .
H11 H 0.5089 0.8949 0.4599 0.041 Uiso 1 1 calc R U . . .
C20 C 0.56871(13) 0.4279(2) 0.31021(7) 0.0327(5) Uani 1 1 d . . . . .
C32 C 0.68905(13) 0.5297(2) 0.99680(8) 0.0314(5) Uani 1 1 d . . . . .
C17 C 0.60504(13) 0.4518(2) 0.52316(7) 0.0299(5) Uani 1 1 d . . . . .
H17 H 0.6163 0.4067 0.5492 0.036 Uiso 1 1 calc R U . . .
C28 C 0.70874(14) 0.6929(2) 0.93835(8) 0.0369(6) Uani 1 1 d . . . . .
H28 H 0.7193 0.7436 0.9628 0.044 Uiso 1 1 calc R U . . .
C35 C 0.69751(13) 0.4279(2) 1.08677(7) 0.0319(5) Uani 1 1 d . . . . .
C5 C 0.64111(14) 0.7769(2) 0.64379(8) 0.0349(6) Uani 1 1 d . . . . .
H5 H 0.6761 0.7414 0.6259 0.042 Uiso 1 1 calc R U . . .
C38 C 0.70591(14) 0.3671(2) 1.13343(8) 0.0370(6) Uani 1 1 d . . . . .
C29 C 0.68995(13) 0.5772(2) 0.94820(8) 0.0324(5) Uani 1 1 d . . . . .
C25 C 0.70717(15) 0.7022(3) 0.80569(9) 0.0412(6) Uani 1 1 d . . . . .
C26 C 0.69726(14) 0.6600(2) 0.85543(8) 0.0364(6) Uani 1 1 d . . . . .
C34 C 0.65811(14) 0.3760(2) 1.05149(8) 0.0386(6) Uani 1 1 d . . . . .
H34 H 0.6342 0.3063 1.0576 0.046 Uiso 1 1 calc R U . . .
C21 C 0.50498(14) 0.4099(2) 0.28828(8) 0.0378(6) Uani 1 1 d . . . . .
H21 H 0.4629 0.4366 0.3013 0.045 Uiso 1 1 calc R U . . .
C27 C 0.71197(14) 0.7339(2) 0.89259(8) 0.0370(6) Uani 1 1 d . . . . .
H27 H 0.7241 0.8117 0.8869 0.044 Uiso 1 1 calc R U . . .
C37 C 0.72555(13) 0.5846(2) 1.03336(8) 0.0348(6) Uani 1 1 d . . . . .
H37 H 0.7472 0.6566 1.0280 0.042 Uiso 1 1 calc R U . . .
C33 C 0.65370(14) 0.4255(2) 1.00760(8) 0.0395(6) Uani 1 1 d . . . . .
H33 H 0.6267 0.3888 0.9848 0.047 Uiso 1 1 calc R U . . .
C24 C 0.63043(14) 0.3896(2) 0.28999(8) 0.0375(6) Uani 1 1 d . . . . .
H24 H 0.6731 0.4053 0.3048 0.045 Uiso 1 1 calc R U . . .
C36 C 0.73020(13) 0.5343(2) 1.07735(8) 0.0351(5) Uani 1 1 d . . . . .
H36 H 0.7555 0.5722 1.1008 0.042 Uiso 1 1 calc R U . . .
C3 C 0.52289(15) 0.8456(2) 0.64923(9) 0.0418(6) Uani 1 1 d . . . . .
H3 H 0.4779 0.8565 0.6369 0.050 Uiso 1 1 calc R U . . .
C23 C 0.56931(16) 0.3116(2) 0.22842(8) 0.0422(6) Uani 1 1 d . . . . .
H23 H 0.5691 0.2703 0.2004 0.051 Uiso 1 1 calc R U . . .
C22 C 0.50581(15) 0.3506(2) 0.24620(8) 0.0426(6) Uani 1 1 d . . . . .
H22 H 0.4640 0.3372 0.2300 0.051 Uiso 1 1 calc R U . . .
C1 C 0.60650(17) 0.8660(2) 0.71107(9) 0.0461(7) Uani 1 1 d . . . . .
H1 H 0.6164 0.8909 0.7413 0.055 Uiso 1 1 calc R U . . .
C2 C 0.54052(17) 0.8855(2) 0.69373(9) 0.0503(7) Uani 1 1 d . . . . .
H2 H 0.5073 0.9254 0.7116 0.060 Uiso 1 1 calc R U . . .
C30 C 0.67434(16) 0.5045(2) 0.91020(9) 0.0441(7) Uani 1 1 d . . . . .
H30 H 0.6611 0.4270 0.9156 0.053 Uiso 1 1 calc R U . . .
C31 C 0.67814(16) 0.5452(2) 0.86476(9) 0.0462(7) Uani 1 1 d . . . . .
H31 H 0.6677 0.4947 0.8402 0.055 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cd1 O8 2.4075(19) 2_664 ?
Cd1 O9 2.310(2) . ?
Cd1 O7 2.508(2) 2_664 ?
Cd1 O5 2.400(2) . ?
Cd1 O6 2.499(2) . ?
Cd1 N1 2.339(2) . ?
Cd1 N4 2.340(2) 2_665 ?
O3 C19 1.210(3) . ?
O2 C7 1.204(3) . ?
O1 C6 1.205(3) . ?
O4 C18 1.204(3) . ?
N2 C6 1.410(3) . ?
N2 C4 1.445(3) . ?
N2 C7 1.407(3) . ?
O8 Cd1 2.4075(19) 2_665 ?
O8 C38 1.259(3) . ?
O9 H9A 0.8532 . ?
O9 H9B 0.8525 . ?
O7 Cd1 2.508(2) 2_665 ?
O7 C38 1.247(3) . ?
O5 C25 1.255(3) . ?
N3 C18 1.406(3) . ?
N3 C19 1.402(3) . ?
N3 C20 1.444(3) . ?
O6 C25 1.248(4) . ?
N1 C5 1.336(3) . ?
N1 C1 1.338(3) . ?
N4 Cd1 2.340(2) 2_664 ?
N4 C24 1.339(3) . ?
N4 C23 1.335(3) . ?
C14 C9 1.415(3) . ?
C14 C13 1.408(3) . ?
C14 C15 1.410(3) . ?
C10 C9 1.411(3) . ?
C10 C6 1.482(3) . ?
C10 C11 1.376(3) . ?
C9 C8 1.411(3) . ?
C8 C7 1.477(3) . ?
C8 C17 1.372(3) . ?
C13 C18 1.484(3) . ?
C13 C12 1.373(3) . ?
C4 C5 1.377(4) . ?
C4 C3 1.368(3) . ?
C15 C16 1.376(3) . ?
C15 C19 1.482(3) . ?
C16 H16 0.9300 . ?
C16 C17 1.398(3) . ?
C12 H12 0.9300 . ?
C12 C11 1.399(3) . ?
C11 H11 0.9300 . ?
C20 C21 1.376(3) . ?
C20 C24 1.375(3) . ?
C32 C29 1.493(3) . ?
C32 C37 1.401(3) . ?
C32 C33 1.397(3) . ?
C17 H17 0.9300 . ?
C28 H28 0.9300 . ?
C28 C29 1.394(3) . ?
C28 C27 1.392(3) . ?
C35 C38 1.513(3) . ?
C35 C34 1.388(3) . ?
C35 C36 1.387(3) . ?
C5 H5 0.9300 . ?
C29 C30 1.399(3) . ?
C25 C26 1.515(3) . ?
C26 C27 1.385(3) . ?
C26 C31 1.383(4) . ?
C34 H34 0.9300 . ?
C34 C33 1.380(3) . ?
C21 H21 0.9300 . ?
C21 C22 1.381(3) . ?
C27 H27 0.9300 . ?
C37 H37 0.9300 . ?
C37 C36 1.387(3) . ?
C33 H33 0.9300 . ?
C24 H24 0.9300 . ?
C36 H36 0.9300 . ?
C3 H3 0.9300 . ?
C3 C2 1.394(4) . ?
C23 H23 0.9300 . ?
C23 C22 1.379(4) . ?
C22 H22 0.9300 . ?
C1 H1 0.9300 . ?
C1 C2 1.363(4) . ?
C2 H2 0.9300 . ?
C30 H30 0.9300 . ?
C30 C31 1.383(3) . ?
C31 H31 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
O8 Cd1 O7 53.01(6) 2_664 2_664 ?
O8 Cd1 O6 141.19(7) 2_664 . ?
O9 Cd1 O8 134.54(7) . 2_664 ?
O9 Cd1 O7 81.57(6) . 2_664 ?
O9 Cd1 O5 137.14(7) . . ?
O9 Cd1 O6 84.11(7) . . ?
O9 Cd1 N1 95.20(7) . . ?
O9 Cd1 N4 87.59(8) . 2_665 ?
O5 Cd1 O8 88.07(7) . 2_664 ?
O5 Cd1 O7 141.02(6) . 2_664 ?
O5 Cd1 O6 53.13(7) . . ?
O6 Cd1 O7 165.59(7) . 2_664 ?
N1 Cd1 O8 88.57(7) . 2_664 ?
N1 Cd1 O7 91.51(7) . 2_664 ?
N1 Cd1 O5 89.36(7) . . ?
N1 Cd1 O6 91.44(7) . . ?
N1 Cd1 N4 177.21(7) . 2_665 ?
N4 Cd1 O8 89.47(7) 2_665 2_664 ?
N4 Cd1 O7 88.89(7) 2_665 2_664 ?
N4 Cd1 O5 88.59(7) 2_665 . ?
N4 Cd1 O6 88.85(7) 2_665 . ?
C6 N2 C4 118.83(18) . . ?
C7 N2 C6 125.17(19) . . ?
C7 N2 C4 115.99(18) . . ?
C38 O8 Cd1 94.48(16) . 2_665 ?
Cd1 O9 H9A 109.6 . . ?
Cd1 O9 H9B 109.5 . . ?
H9A O9 H9B 104.4 . . ?
C38 O7 Cd1 90.10(15) . 2_665 ?
C25 O5 Cd1 93.53(17) . . ?
C18 N3 C20 117.36(19) . . ?
C19 N3 C18 125.65(19) . . ?
C19 N3 C20 116.90(19) . . ?
C25 O6 Cd1 89.16(16) . . ?
C5 N1 Cd1 117.23(17) . . ?
C5 N1 C1 116.5(2) . . ?
C1 N1 Cd1 125.13(16) . . ?
C24 N4 Cd1 121.80(18) . 2_664 ?
C23 N4 Cd1 120.41(16) . 2_664 ?
C23 N4 C24 117.7(2) . . ?
C13 C14 C9 119.3(2) . . ?
C13 C14 C15 121.86(19) . . ?
C15 C14 C9 118.86(19) . . ?
C9 C10 C6 119.81(19) . . ?
C11 C10 C9 120.1(2) . . ?
C11 C10 C6 120.1(2) . . ?
C10 C9 C14 119.34(19) . . ?
C10 C9 C8 121.61(19) . . ?
C8 C9 C14 119.03(19) . . ?
C9 C8 C7 119.9(2) . . ?
C17 C8 C9 120.91(19) . . ?
C17 C8 C7 119.16(19) . . ?
O1 C6 N2 120.4(2) . . ?
O1 C6 C10 123.4(2) . . ?
N2 C6 C10 116.23(19) . . ?
C14 C13 C18 119.5(2) . . ?
C12 C13 C14 120.3(2) . . ?
C12 C13 C18 120.2(2) . . ?
C5 C4 N2 115.8(2) . . ?
C3 C4 N2 124.3(2) . . ?
C3 C4 C5 119.9(2) . . ?
C14 C15 C19 119.97(19) . . ?
C16 C15 C14 120.8(2) . . ?
C16 C15 C19 119.2(2) . . ?
O4 C18 N3 120.2(2) . . ?
O4 C18 C13 123.2(2) . . ?
N3 C18 C13 116.65(19) . . ?
C15 C16 H16 119.9 . . ?
C15 C16 C17 120.3(2) . . ?
C17 C16 H16 119.9 . . ?
O2 C7 N2 121.3(2) . . ?
O2 C7 C8 122.6(2) . . ?
N2 C7 C8 116.10(19) . . ?
O3 C19 N3 121.1(2) . . ?
O3 C19 C15 122.6(2) . . ?
N3 C19 C15 116.3(2) . . ?
C13 C12 H12 119.7 . . ?
C13 C12 C11 120.5(2) . . ?
C11 C12 H12 119.7 . . ?
C10 C11 C12 120.4(2) . . ?
C10 C11 H11 119.8 . . ?
C12 C11 H11 119.8 . . ?
C21 C20 N3 121.1(2) . . ?
C24 C20 N3 118.4(2) . . ?
C24 C20 C21 120.4(2) . . ?
C37 C32 C29 122.0(2) . . ?
C33 C32 C29 121.3(2) . . ?
C33 C32 C37 116.7(2) . . ?
C8 C17 C16 120.1(2) . . ?
C8 C17 H17 120.0 . . ?
C16 C17 H17 120.0 . . ?
C29 C28 H28 119.4 . . ?
C27 C28 H28 119.4 . . ?
C27 C28 C29 121.3(2) . . ?
C34 C35 C38 120.3(2) . . ?
C36 C35 C38 121.6(2) . . ?
C36 C35 C34 118.1(2) . . ?
N1 C5 C4 123.4(2) . . ?
N1 C5 H5 118.3 . . ?
C4 C5 H5 118.3 . . ?
O8 C38 C35 118.7(2) . . ?
O7 C38 O8 122.3(2) . . ?
O7 C38 C35 118.9(2) . . ?
C28 C29 C32 122.3(2) . . ?
C28 C29 C30 117.1(2) . . ?
C30 C29 C32 120.6(2) . . ?
O5 C25 C26 118.2(3) . . ?
O6 C25 O5 122.3(2) . . ?
O6 C25 C26 119.2(2) . . ?
C27 C26 C25 120.3(2) . . ?
C31 C26 C25 120.9(2) . . ?
C31 C26 C27 118.6(2) . . ?
C35 C34 H34 119.3 . . ?
C33 C34 C35 121.4(2) . . ?
C33 C34 H34 119.3 . . ?
C20 C21 H21 121.3 . . ?
C20 C21 C22 117.5(2) . . ?
C22 C21 H21 121.3 . . ?
C28 C27 H27 119.7 . . ?
C26 C27 C28 120.7(2) . . ?
C26 C27 H27 119.7 . . ?
C32 C37 H37 119.1 . . ?
C36 C37 C32 121.7(2) . . ?
C36 C37 H37 119.1 . . ?
C32 C33 H33 119.3 . . ?
C34 C33 C32 121.3(2) . . ?
C34 C33 H33 119.3 . . ?
N4 C24 C20 122.1(2) . . ?
N4 C24 H24 119.0 . . ?
C20 C24 H24 119.0 . . ?
C35 C36 H36 119.7 . . ?
C37 C36 C35 120.6(2) . . ?
C37 C36 H36 119.7 . . ?
C4 C3 H3 121.6 . . ?
C4 C3 C2 116.8(3) . . ?
C2 C3 H3 121.6 . . ?
N4 C23 H23 118.5 . . ?
N4 C23 C22 123.0(2) . . ?
C22 C23 H23 118.5 . . ?
C21 C22 H22 120.3 . . ?
C23 C22 C21 119.3(3) . . ?
C23 C22 H22 120.3 . . ?
N1 C1 H1 118.3 . . ?
N1 C1 C2 123.3(2) . . ?
C2 C1 H1 118.3 . . ?
C3 C2 H2 120.0 . . ?
C1 C2 C3 120.0(3) . . ?
C1 C2 H2 120.0 . . ?
C29 C30 H30 119.2 . . ?
C31 C30 C29 121.5(2) . . ?
C31 C30 H30 119.2 . . ?
C26 C31 C30 120.8(2) . . ?
C26 C31 H31 119.6 . . ?
C30 C31 H31 119.6 . . ?

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 O8 C38 O7 2.5(3) 2_665 . . . ?
Cd1 O8 C38 C35 -174.25(19) 2_665 . . . ?
Cd1 O7 C38 O8 -2.4(3) 2_665 . . . ?
Cd1 O7 C38 C35 174.4(2) 2_665 . . . ?
Cd1 O5 C25 O6 14.3(3) . . . . ?
Cd1 O5 C25 C26 -160.2(2) . . . . ?
Cd1 O6 C25 O5 -13.7(3) . . . . ?
Cd1 O6 C25 C26 160.7(2) . . . . ?
Cd1 N1 C5 C4 166.85(19) . . . . ?
Cd1 N1 C1 C2 -168.3(2) . . . . ?
Cd1 N4 C24 C20 -175.66(18) 2_664 . . . ?
Cd1 N4 C23 C22 177.6(2) 2_664 . . . ?
N2 C4 C5 N1 -174.8(2) . . . . ?
N2 C4 C3 C2 176.1(2) . . . . ?
O5 C25 C26 C27 173.6(3) . . . . ?
O5 C25 C26 C31 -1.9(4) . . . . ?
N3 C20 C21 C22 -176.6(2) . . . . ?
N3 C20 C24 N4 175.4(2) . . . . ?
O6 C25 C26 C27 -1.1(4) . . . . ?
O6 C25 C26 C31 -176.6(3) . . . . ?
N1 C1 C2 C3 2.3(5) . . . . ?
N4 C23 C22 C21 -1.4(4) . . . . ?
C14 C9 C8 C7 -178.3(2) . . . . ?
C14 C9 C8 C17 1.0(3) . . . . ?
C14 C13 C18 O4 -176.9(2) . . . . ?
C14 C13 C18 N3 3.2(3) . . . . ?
C14 C13 C12 C11 1.3(4) . . . . ?
C14 C15 C16 C17 1.4(4) . . . . ?
C14 C15 C19 O3 -176.3(2) . . . . ?
C14 C15 C19 N3 2.2(3) . . . . ?
C10 C9 C8 C7 0.0(3) . . . . ?
C10 C9 C8 C17 179.2(2) . . . . ?
C9 C14 C13 C18 -179.8(2) . . . . ?
C9 C14 C13 C12 -0.4(3) . . . . ?
C9 C14 C15 C16 -0.1(3) . . . . ?
C9 C14 C15 C19 177.1(2) . . . . ?
C9 C10 C6 O1 -178.5(2) . . . . ?
C9 C10 C6 N2 1.0(3) . . . . ?
C9 C10 C11 C12 0.1(4) . . . . ?
C9 C8 C7 O2 172.6(2) . . . . ?
C9 C8 C7 N2 -7.9(3) . . . . ?
C9 C8 C17 C16 0.3(4) . . . . ?
C6 N2 C4 C5 -123.6(2) . . . . ?
C6 N2 C4 C3 59.2(3) . . . . ?
C6 N2 C7 O2 -167.2(2) . . . . ?
C6 N2 C7 C8 13.4(3) . . . . ?
C6 C10 C9 C14 -178.2(2) . . . . ?
C6 C10 C9 C8 3.6(3) . . . . ?
C6 C10 C11 C12 179.1(2) . . . . ?
C13 C14 C9 C10 -0.7(3) . . . . ?
C13 C14 C9 C8 177.6(2) . . . . ?
C13 C14 C15 C16 -178.7(2) . . . . ?
C13 C14 C15 C19 -1.6(3) . . . . ?
C13 C12 C11 C10 -1.2(4) . . . . ?
C4 N2 C6 O1 -9.9(4) . . . . ?
C4 N2 C6 C10 170.5(2) . . . . ?
C4 N2 C7 O2 12.3(3) . . . . ?
C4 N2 C7 C8 -167.1(2) . . . . ?
C4 C3 C2 C1 -1.3(4) . . . . ?
C15 C14 C9 C10 -179.4(2) . . . . ?
C15 C14 C9 C8 -1.1(3) . . . . ?
C15 C14 C13 C18 -1.2(3) . . . . ?
C15 C14 C13 C12 178.2(2) . . . . ?
C15 C16 C17 C8 -1.5(4) . . . . ?
C18 N3 C19 O3 178.5(2) . . . . ?
C18 N3 C19 C15 0.0(3) . . . . ?
C18 N3 C20 C21 -66.3(3) . . . . ?
C18 N3 C20 C24 115.8(3) . . . . ?
C18 C13 C12 C11 -179.2(2) . . . . ?
C16 C15 C19 O3 0.8(4) . . . . ?
C16 C15 C19 N3 179.3(2) . . . . ?
C7 N2 C6 O1 169.5(2) . . . . ?
C7 N2 C6 C10 -10.0(3) . . . . ?
C7 N2 C4 C5 56.9(3) . . . . ?
C7 N2 C4 C3 -120.3(3) . . . . ?
C7 C8 C17 C16 179.5(2) . . . . ?
C19 N3 C18 O4 177.4(2) . . . . ?
C19 N3 C18 C13 -2.6(4) . . . . ?
C19 N3 C20 C21 110.4(3) . . . . ?
C19 N3 C20 C24 -67.4(3) . . . . ?
C19 C15 C16 C17 -175.8(2) . . . . ?
C12 C13 C18 O4 3.7(4) . . . . ?
C12 C13 C18 N3 -176.2(2) . . . . ?
C11 C10 C9 C14 0.8(3) . . . . ?
C11 C10 C9 C8 -177.4(2) . . . . ?
C11 C10 C6 O1 2.5(4) . . . . ?
C11 C10 C6 N2 -178.0(2) . . . . ?
C20 N3 C18 O4 -6.2(4) . . . . ?
C20 N3 C18 C13 173.8(2) . . . . ?
C20 N3 C19 O3 2.1(3) . . . . ?
C20 N3 C19 C15 -176.4(2) . . . . ?
C20 C21 C22 C23 0.6(4) . . . . ?
C32 C29 C30 C31 -176.9(3) . . . . ?
C32 C37 C36 C35 -1.0(4) . . . . ?
C17 C8 C7 O2 -6.6(4) . . . . ?
C17 C8 C7 N2 172.8(2) . . . . ?
C28 C29 C30 C31 0.7(4) . . . . ?
C35 C34 C33 C32 0.3(4) . . . . ?
C5 N1 C1 C2 -0.8(4) . . . . ?
C5 C4 C3 C2 -1.0(4) . . . . ?
C38 C35 C34 C33 -175.4(2) . . . . ?
C38 C35 C36 C37 175.7(2) . . . . ?
C29 C32 C37 C36 -173.7(2) . . . . ?
C29 C32 C33 C34 174.1(2) . . . . ?
C29 C28 C27 C26 -0.7(4) . . . . ?
C29 C30 C31 C26 -0.4(5) . . . . ?
C25 C26 C27 C28 -174.6(2) . . . . ?
C25 C26 C31 C30 175.1(3) . . . . ?
C34 C35 C38 O8 -178.4(2) . . . . ?
C34 C35 C38 O7 4.7(4) . . . . ?
C34 C35 C36 C37 -2.3(4) . . . . ?
C21 C20 C24 N4 -2.5(4) . . . . ?
C27 C28 C29 C32 177.4(2) . . . . ?
C27 C28 C29 C30 -0.2(4) . . . . ?
C27 C26 C31 C30 -0.5(4) . . . . ?
C37 C32 C29 C28 -18.9(4) . . . . ?
C37 C32 C29 C30 158.5(3) . . . . ?
C37 C32 C33 C34 -3.6(4) . . . . ?
C33 C32 C29 C28 163.5(2) . . . . ?
C33 C32 C29 C30 -19.0(4) . . . . ?
C33 C32 C37 C36 4.0(4) . . . . ?
C24 N4 C23 C22 0.2(4) . . . . ?
C24 C20 C21 C22 1.2(4) . . . . ?
C36 C35 C38 O8 3.5(4) . . . . ?
C36 C35 C38 O7 -173.3(2) . . . . ?
C36 C35 C34 C33 2.7(4) . . . . ?
C3 C4 C5 N1 2.6(4) . . . . ?
C23 N4 C24 C20 1.7(4) . . . . ?
C1 N1 C5 C4 -1.7(4) . . . . ?
C31 C26 C27 C28 1.1(4) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_chemical_properties_physical    Light-sensitive,Photo-sensitive
####################################################################### 
# 
# 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_3
_database_code_depnum_ccdc_archive 'CCDC 2095776'
loop_
_audit_author_name
_audit_author_address
'Pengfei Hao'
;School of Chemical and Material Science, Shanxi Normal University
China
;
_audit_update_record             
;
2021-07-12 deposited with the CCDC.	2021-09-15 downloaded from the CCDC.
;
_audit_creation_date             2020-12-25
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6226)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C18 H11 Cd0.5 N2 O5'
_chemical_formula_sum            'C18 H11 Cd0.50 N2 O5'
_chemical_formula_weight         391.49
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd 0.1185 4.6533 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   7.8636(2)
_cell_length_b                   8.6510(3)
_cell_length_c                   12.3167(3)
_cell_angle_alpha                92.507(2)
_cell_angle_beta                 97.146(2)
_cell_angle_gamma                114.756(3)
_cell_volume                     750.69(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    8753
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.35
_cell_measurement_theta_min      2.18
_shelx_estimated_absorpt_T_max   0.738
_shelx_estimated_absorpt_T_min   0.511
_exptl_absorpt_coefficient_mu    6.458
_exptl_absorpt_correction_T_max  0.724
_exptl_absorpt_correction_T_min  0.66
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.732
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             394
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0351
_diffrn_reflns_av_unetI/netI     0.0436
_diffrn_reflns_Laue_measured_fraction_full 0.964
_diffrn_reflns_Laue_measured_fraction_max 0.964
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            5918
_diffrn_reflns_point_group_measured_fraction_full 0.964
_diffrn_reflns_point_group_measured_fraction_max 0.964
_diffrn_reflns_theta_full        67.361
_diffrn_reflns_theta_max         67.361
_diffrn_reflns_theta_min         3.637
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.964
_diffrn_measured_fraction_theta_max 0.964
_diffrn_measurement_device_type  'multiwire proportional'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2573
_reflns_number_total             2606
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.574
_refine_diff_density_min         -1.167
_refine_diff_density_rms         0.080
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     233
_refine_ls_number_reflns         2606
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0343
_refine_ls_R_factor_gt           0.0341
_refine_ls_restrained_S_all      1.059
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0503P)²+0.2207P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0862
_refine_ls_wR_factor_ref         0.0865
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H,H) groups
2.a Rotating group:
 O5(H5A,H5B)
2.b Aromatic/amide H refined with riding coordinates:
 C5(H5), C11(H11), C15(H15), C12(H12), C1(H1), C18(H18), C3(H3), C17(H17),
 C2(H2)
;
_atom_sites_solution_hydrogens   mixed
_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 0.0000 0.0000 0.5000 0.03309(13) Uani 1 2 d S . P . .
O3 O -0.1191(3) 0.1028(3) 0.35868(18) 0.0412(5) Uani 1 1 d . . . . .
O2 O 0.7587(4) 0.3311(3) 0.66894(19) 0.0484(6) Uani 1 1 d . . . . .
O5 O -0.2242(3) 0.0111(3) 0.6054(2) 0.0442(6) Uani 1 1 d . . . . .
H5A H -0.1963 -0.0075 0.6709 0.066 Uiso 1 1 d R U . . .
H5B H -0.2157 0.1125 0.6115 0.066 Uiso 1 1 d R U . . .
O1 O 0.5488(3) 0.6217(3) 0.8940(2) 0.0456(6) Uani 1 1 d . . . . .
N2 N 0.6524(4) 0.4747(3) 0.7809(2) 0.0351(6) Uani 1 1 d . . . . .
O4 O 0.0500(4) 0.0873(4) 0.2294(2) 0.0583(7) Uani 1 1 d . . . . .
N1 N 0.2216(4) 0.2772(3) 0.5728(2) 0.0353(6) Uani 1 1 d . . . . .
C9 C 0.9313(4) 0.4968(4) 0.9563(2) 0.0324(6) Uani 1 1 d . . . . .
C10 C 0.8095(4) 0.5732(4) 0.9731(3) 0.0340(7) Uani 1 1 d . . . . .
C4 C 0.5020(4) 0.4595(4) 0.6944(3) 0.0349(7) Uani 1 1 d . . . . .
C14 C -0.2619(5) 0.0622(4) 0.1728(2) 0.0350(7) Uani 1 1 d . . . . .
C16 C -0.4151(5) 0.0076(4) -0.0175(3) 0.0351(7) Uani 1 1 d . . . . .
C7 C 0.7744(5) 0.4017(4) 0.7600(3) 0.0358(7) Uani 1 1 d . . . . .
C6 C 0.6605(5) 0.5631(4) 0.8834(3) 0.0351(7) Uani 1 1 d . . . . .
C8 C 0.9214(4) 0.4149(4) 0.8517(3) 0.0348(7) Uani 1 1 d . . . . .
C13 C -0.0949(5) 0.0881(4) 0.2595(3) 0.0370(7) Uani 1 1 d . . . . .
C5 C 0.3675(4) 0.2994(4) 0.6509(3) 0.0349(7) Uani 1 1 d . . . . .
H5 H 0.3779 0.2036 0.6763 0.042 Uiso 1 1 calc R U . . .
C11 C 0.8231(5) 0.6541(4) 1.0750(3) 0.0394(7) Uani 1 1 d . . . . .
H11 H 0.7430 0.7058 1.0856 0.047 Uiso 1 1 calc R U . . .
C15 C -0.2535(5) 0.0433(4) 0.0640(3) 0.0391(7) Uani 1 1 d . . . . .
H15 H -0.1407 0.0536 0.0420 0.047 Uiso 1 1 calc R U . . .
C12 C 1.0433(5) 0.3416(5) 0.8379(3) 0.0412(8) Uani 1 1 d . . . . .
H12 H 1.0364 0.2882 0.7693 0.049 Uiso 1 1 calc R U . . .
C1 C 0.2109(5) 0.4165(5) 0.5363(3) 0.0430(8) Uani 1 1 d . . . . .
H1 H 0.1114 0.4023 0.4814 0.052 Uiso 1 1 calc R U . . .
C18 C -0.4354(5) 0.0480(5) 0.2065(3) 0.0402(7) Uani 1 1 d . . . . .
H18 H -0.4412 0.0624 0.2810 0.048 Uiso 1 1 calc R U . . .
C3 C 0.4912(5) 0.6026(4) 0.6568(3) 0.0449(8) Uani 1 1 d . . . . .
H3 H 0.5824 0.7116 0.6845 0.054 Uiso 1 1 calc R U . . .
C17 C -0.5917(5) 0.0137(5) 0.1311(3) 0.0404(8) Uani 1 1 d . . . . .
H17 H -0.7034 0.0042 0.1543 0.048 Uiso 1 1 calc R U . . .
C2 C 0.3411(6) 0.5802(5) 0.5765(3) 0.0493(9) Uani 1 1 d . . . . .
H2 H 0.3281 0.6744 0.5500 0.059 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cd1 O3 2.264(2) 2_556 ?
Cd1 O3 2.264(2) . ?
Cd1 O5 2.346(2) 2_556 ?
Cd1 O5 2.346(2) . ?
Cd1 N1 2.348(3) . ?
Cd1 N1 2.348(3) 2_556 ?
O3 C13 1.268(4) . ?
O2 C7 1.220(4) . ?
O5 H5A 0.8505 . ?
O5 H5B 0.8509 . ?
O1 C6 1.200(4) . ?
N2 C4 1.447(4) . ?
N2 C7 1.393(4) . ?
N2 C6 1.428(4) . ?
O4 C13 1.244(4) . ?
N1 C5 1.343(4) . ?
N1 C1 1.336(4) . ?
C9 C9 1.409(6) 2_767 ?
C9 C10 1.402(5) . ?
C9 C8 1.420(4) . ?
C10 C6 1.478(4) . ?
C10 C11 1.380(4) . ?
C4 C5 1.375(4) . ?
C4 C3 1.372(5) . ?
C14 C13 1.516(4) . ?
C14 C15 1.356(4) . ?
C14 C18 1.433(5) . ?
C16 C16 1.409(6) 2_455 ?
C16 C15 1.430(5) . ?
C16 C17 1.414(5) 2_455 ?
C7 C8 1.476(4) . ?
C8 C12 1.374(5) . ?
C5 H5 0.9300 . ?
C11 H11 0.9300 . ?
C11 C12 1.392(5) 2_767 ?
C15 H15 0.9300 . ?
C12 C11 1.392(5) 2_767 ?
C12 H12 0.9300 . ?
C1 H1 0.9300 . ?
C1 C2 1.378(5) . ?
C18 H18 0.9300 . ?
C18 C17 1.359(5) . ?
C3 H3 0.9300 . ?
C3 C2 1.382(5) . ?
C17 C16 1.414(5) 2_455 ?
C17 H17 0.9300 . ?
C2 H2 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
O3 Cd1 O3 180.00(12) 2_556 . ?
O3 Cd1 O5 91.10(9) . . ?
O3 Cd1 O5 88.90(9) . 2_556 ?
O3 Cd1 O5 88.90(9) 2_556 . ?
O3 Cd1 O5 91.10(9) 2_556 2_556 ?
O3 Cd1 N1 88.50(9) . 2_556 ?
O3 Cd1 N1 91.50(9) . . ?
O3 Cd1 N1 88.50(9) 2_556 . ?
O3 Cd1 N1 91.50(9) 2_556 2_556 ?
O5 Cd1 O5 180.00(13) . 2_556 ?
O5 Cd1 N1 87.89(9) . 2_556 ?
O5 Cd1 N1 87.89(9) 2_556 . ?
O5 Cd1 N1 92.11(9) . . ?
O5 Cd1 N1 92.11(9) 2_556 2_556 ?
N1 Cd1 N1 180.0 2_556 . ?
C13 O3 Cd1 125.1(2) . . ?
Cd1 O5 H5A 109.5 . . ?
Cd1 O5 H5B 109.4 . . ?
H5A O5 H5B 104.5 . . ?
C7 N2 C4 119.1(3) . . ?
C7 N2 C6 125.0(3) . . ?
C6 N2 C4 115.9(3) . . ?
C5 N1 Cd1 120.2(2) . . ?
C1 N1 Cd1 121.8(2) . . ?
C1 N1 C5 118.0(3) . . ?
C9 C9 C8 118.9(4) 2_767 . ?
C10 C9 C9 119.8(3) . 2_767 ?
C10 C9 C8 121.2(3) . . ?
C9 C10 C6 120.6(3) . . ?
C11 C10 C9 120.3(3) . . ?
C11 C10 C6 119.0(3) . . ?
C5 C4 N2 119.3(3) . . ?
C3 C4 N2 120.7(3) . . ?
C3 C4 C5 120.0(3) . . ?
C15 C14 C13 121.2(3) . . ?
C15 C14 C18 119.3(3) . . ?
C18 C14 C13 119.4(3) . . ?
C16 C16 C15 118.5(4) 2_455 . ?
C16 C16 C17 119.8(4) 2_455 2_455 ?
C17 C16 C15 121.7(3) 2_455 . ?
O2 C7 N2 120.4(3) . . ?
O2 C7 C8 122.3(3) . . ?
N2 C7 C8 117.3(3) . . ?
O1 C6 N2 120.4(3) . . ?
O1 C6 C10 123.5(3) . . ?
N2 C6 C10 116.0(3) . . ?
C9 C8 C7 119.8(3) . . ?
C12 C8 C9 119.7(3) . . ?
C12 C8 C7 120.5(3) . . ?
O3 C13 C14 115.8(3) . . ?
O4 C13 O3 125.3(3) . . ?
O4 C13 C14 118.8(3) . . ?
N1 C5 C4 122.0(3) . . ?
N1 C5 H5 119.0 . . ?
C4 C5 H5 119.0 . . ?
C10 C11 H11 120.0 . . ?
C10 C11 C12 120.0(3) . 2_767 ?
C12 C11 H11 120.0 2_767 . ?
C14 C15 C16 121.2(3) . . ?
C14 C15 H15 119.4 . . ?
C16 C15 H15 119.4 . . ?
C8 C12 C11 121.2(3) . 2_767 ?
C8 C12 H12 119.4 . . ?
C11 C12 H12 119.4 2_767 . ?
N1 C1 H1 118.6 . . ?
N1 C1 C2 122.8(3) . . ?
C2 C1 H1 118.6 . . ?
C14 C18 H18 119.5 . . ?
C17 C18 C14 121.0(3) . . ?
C17 C18 H18 119.5 . . ?
C4 C3 H3 120.9 . . ?
C4 C3 C2 118.2(3) . . ?
C2 C3 H3 120.9 . . ?
C16 C17 H17 119.9 2_455 . ?
C18 C17 C16 120.2(3) . 2_455 ?
C18 C17 H17 119.9 . . ?
C1 C2 C3 119.1(3) . . ?
C1 C2 H2 120.5 . . ?
C3 C2 H2 120.5 . . ?

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 O3 C13 O4 -33.3(5) . . . . ?
Cd1 O3 C13 C14 144.1(2) . . . . ?
Cd1 N1 C5 C4 178.9(2) . . . . ?
Cd1 N1 C1 C2 -178.9(3) . . . . ?
O2 C7 C8 C9 -179.2(3) . . . . ?
O2 C7 C8 C12 -2.2(5) . . . . ?
N2 C4 C5 N1 178.1(3) . . . . ?
N2 C4 C3 C2 -178.0(3) . . . . ?
N2 C7 C8 C9 1.1(5) . . . . ?
N2 C7 C8 C12 178.2(3) . . . . ?
N1 C1 C2 C3 1.0(6) . . . . ?
C9 C9 C10 C6 -178.0(4) 2_767 . . . ?
C9 C9 C10 C11 -0.2(6) 2_767 . . . ?
C9 C9 C8 C7 177.9(4) 2_767 . . . ?
C9 C9 C8 C12 0.9(6) 2_767 . . . ?
C9 C10 C6 O1 177.8(3) . . . . ?
C9 C10 C6 N2 -1.0(5) . . . . ?
C9 C10 C11 C12 -0.8(5) . . . 2_767 ?
C9 C8 C12 C11 0.1(5) . . . 2_767 ?
C10 C9 C8 C7 -3.1(5) . . . . ?
C10 C9 C8 C12 179.8(3) . . . . ?
C4 N2 C7 O2 2.5(5) . . . . ?
C4 N2 C7 C8 -177.9(3) . . . . ?
C4 N2 C6 O1 -1.0(5) . . . . ?
C4 N2 C6 C10 177.8(3) . . . . ?
C4 C3 C2 C1 -1.1(6) . . . . ?
C14 C18 C17 C16 -0.3(5) . . . 2_455 ?
C16 C16 C15 C14 0.0(6) 2_455 . . . ?
C7 N2 C4 C5 60.0(4) . . . . ?
C7 N2 C4 C3 -120.8(4) . . . . ?
C7 N2 C6 O1 -179.8(3) . . . . ?
C7 N2 C6 C10 -1.0(5) . . . . ?
C7 C8 C12 C11 -176.9(3) . . . 2_767 ?
C6 N2 C4 C5 -118.9(3) . . . . ?
C6 N2 C4 C3 60.3(4) . . . . ?
C6 N2 C7 O2 -178.7(3) . . . . ?
C6 N2 C7 C8 0.9(5) . . . . ?
C6 C10 C11 C12 177.1(3) . . . 2_767 ?
C8 C9 C10 C6 3.0(5) . . . . ?
C8 C9 C10 C11 -179.2(3) . . . . ?
C13 C14 C15 C16 175.8(3) . . . . ?
C13 C14 C18 C17 -175.7(3) . . . . ?
C5 N1 C1 C2 -0.9(5) . . . . ?
C5 C4 C3 C2 1.2(6) . . . . ?
C11 C10 C6 O1 -0.1(5) . . . . ?
C11 C10 C6 N2 -178.8(3) . . . . ?
C15 C14 C13 O3 -179.4(3) . . . . ?
C15 C14 C13 O4 -1.8(5) . . . . ?
C15 C14 C18 C17 0.8(5) . . . . ?
C1 N1 C5 C4 1.0(5) . . . . ?
C18 C14 C13 O3 -3.0(4) . . . . ?
C18 C14 C13 O4 174.6(3) . . . . ?
C18 C14 C15 C16 -0.6(5) . . . . ?
C3 C4 C5 N1 -1.1(5) . . . . ?
C17 C16 C15 C14 -179.5(3) 2_455 . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_chemical_properties_physical    Light-sensitive,Photo-sensitive
####################################################################### 
# 
# 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 2095775'
loop_
_audit_author_name
_audit_author_address
'Pengfei Hao'
;School of Chemical and Material Science, Shanxi Normal University
China
;
_audit_update_record             
;
2021-07-12 deposited with the CCDC.	2021-09-15 downloaded from the CCDC.
;
_audit_creation_date             2020-12-25
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6226)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C56 H28 Cd N9 O15'
_chemical_formula_sum            'C56 H28 Cd N9 O15'
_chemical_formula_weight         1179.27
_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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.1715(7)
_cell_length_b                   13.7543(10)
_cell_length_c                   18.1085(13)
_cell_angle_alpha                87.319(2)
_cell_angle_beta                 84.683(2)
_cell_angle_gamma                70.671(2)
_cell_volume                     2380.0(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9973
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.34
_cell_measurement_theta_min      2.37
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.547
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.646
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1190
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0274
_diffrn_reflns_av_unetI/netI     0.0304
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            43793
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.337
_diffrn_reflns_theta_min         2.327
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9948
_reflns_number_total             11777
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.455
_refine_diff_density_min         -0.763
_refine_diff_density_rms         0.057
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     730
_refine_ls_number_reflns         11777
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0476
_refine_ls_R_factor_gt           0.0346
_refine_ls_restrained_S_all      1.055
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0319P)²+1.1296P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0727
_refine_ls_wR_factor_ref         0.0778
_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:
 C39(H39), C17(H17), C38(H38), C11(H11), C37(H37), C16(H16), C55(H55),
 C47(H47), C25(H25), C35(H35), C54(H54), C48(H48), C5(H5), C12(H12), C29(H29),
 C36(H36), C27(H27), C41(H41), C26(H26), C21(H21), C3(H3), C1(H1), C2(H2),
 C52(H52), C23(H23), C51(H51), C22(H22), C24(H24)
;
_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 0.00755(2) 0.53357(2) 0.77623(2) 0.03242(5) Uani 1 1 d . . . . .
O8 O -0.27368(16) 0.69040(11) 0.45977(9) 0.0476(4) Uani 1 1 d . . . . .
O5 O 0.06622(16) 0.11643(12) 0.98955(10) 0.0503(4) Uani 1 1 d . . . . .
O4 O 1.16936(17) -0.11012(12) 0.79229(9) 0.0493(4) Uani 1 1 d . . . . .
O3 O 1.14024(17) -0.01939(13) 0.54902(9) 0.0538(4) Uani 1 1 d . . . . .
O7 O -0.14169(16) 0.88352(11) 0.61637(9) 0.0474(4) Uani 1 1 d . . . . .
O10 O -0.06833(16) 0.70692(12) 0.81671(11) 0.0542(4) Uani 1 1 d . . . . .
O6 O 0.33605(18) 0.32162(11) 0.98954(11) 0.0604(5) Uani 1 1 d . . . . .
O14 O 0.14715(16) 0.35335(12) 0.73613(9) 0.0481(4) Uani 1 1 d . . . . .
O1 O 0.64108(18) 0.35856(13) 0.88466(9) 0.0557(4) Uani 1 1 d . . . . .
O9 O -0.23226(16) 0.64459(11) 0.79526(10) 0.0481(4) Uani 1 1 d . . . . .
N8 N -0.20302(16) 0.78813(12) 0.53494(9) 0.0316(3) Uani 1 1 d . . . . .
O15 O 0.0752(2) 0.25771(13) 0.67042(11) 0.0631(5) Uani 1 1 d . . . . .
N5 N -0.01529(18) 0.44553(12) 0.88543(10) 0.0372(4) Uani 1 1 d . . . . .
N3 N 1.14966(17) -0.06738(13) 0.67038(10) 0.0367(4) Uani 1 1 d . . . . .
N1 N 0.23039(16) 0.54509(12) 0.79052(10) 0.0350(4) Uani 1 1 d . . . . .
N2 N 0.59873(16) 0.38583(12) 0.76313(10) 0.0360(4) Uani 1 1 d . . . . .
N7 N 0.01456(17) 0.58319(12) 0.65119(10) 0.0355(4) Uani 1 1 d . . . . .
N6 N 0.20281(18) 0.21863(12) 0.98331(9) 0.0363(4) Uani 1 1 d . . . . .
O2 O 0.5558(2) 0.41429(14) 0.64209(10) 0.0663(5) Uani 1 1 d . . . . .
N9 N 0.0498(2) 0.33691(13) 0.70531(10) 0.0404(4) Uani 1 1 d . . . . .
O13 O -0.06836(17) 0.40311(12) 0.71113(11) 0.0590(5) Uani 1 1 d . . . . .
C14 C 0.92693(19) 0.11194(14) 0.70751(11) 0.0300(4) Uani 1 1 d . . . . .
C9 C 0.81680(19) 0.20365(14) 0.72643(11) 0.0304(4) Uani 1 1 d . . . . .
C39 C 0.0148(2) 0.64661(15) 0.50343(12) 0.0378(5) Uani 1 1 d . . . . .
H39 H 0.0152 0.6681 0.4540 0.045 Uiso 1 1 calc R U . . .
C15 C 0.9647(2) 0.08746(15) 0.63238(11) 0.0334(4) Uani 1 1 d . . . . .
C8 C 0.7419(2) 0.26476(14) 0.66927(11) 0.0337(4) Uani 1 1 d . . . . .
C17 C 0.7775(2) 0.23699(16) 0.59687(12) 0.0390(5) Uani 1 1 d . . . . .
H17 H 0.7258 0.2767 0.5599 0.047 Uiso 1 1 calc R U . . .
C45 C -0.44000(19) 0.95755(13) 0.50672(10) 0.0292(4) Uani 1 1 d . . . . .
C10 C 0.78801(19) 0.23374(15) 0.80097(11) 0.0324(4) Uani 1 1 d . . . . .
C38 C 0.1198(2) 0.56155(16) 0.52751(13) 0.0416(5) Uani 1 1 d . . . . .
H38 H 0.1917 0.5238 0.4941 0.050 Uiso 1 1 calc R U . . .
C13 C 0.99998(19) 0.04957(14) 0.76460(11) 0.0322(4) Uani 1 1 d . . . . .
C46 C -0.35367(19) 0.96556(14) 0.56131(11) 0.0306(4) Uani 1 1 d . . . . .
C18 C 1.0893(2) -0.00190(16) 0.61202(12) 0.0376(5) Uani 1 1 d . . . . .
C34 C 0.3092(2) 0.03139(15) 0.99459(11) 0.0349(4) Uani 1 1 d . . . . .
C40 C -0.09007(19) 0.69840(14) 0.55472(11) 0.0321(4) Uani 1 1 d . . . . .
C11 C 0.8653(2) 0.17409(16) 0.85481(12) 0.0377(5) Uani 1 1 d . . . . .
H11 H 0.8484 0.1960 0.9036 0.045 Uiso 1 1 calc R U . . .
C37 C 0.1169(2) 0.53338(15) 0.60132(12) 0.0392(5) Uani 1 1 d . . . . .
H37 H 0.1894 0.4772 0.6172 0.047 Uiso 1 1 calc R U . . .
C49 C -0.1931(2) 0.71812(15) 0.80927(12) 0.0366(4) Uani 1 1 d . . . . .
C16 C 0.8916(2) 0.14904(16) 0.57794(12) 0.0399(5) Uani 1 1 d . . . . .
H16 H 0.9178 0.1323 0.5283 0.048 Uiso 1 1 calc R U . . .
C30 C 0.1822(2) 0.12288(15) 0.98947(11) 0.0366(5) Uani 1 1 d . . . . .
C55 C -0.2489(2) 0.90943(16) 0.81524(13) 0.0426(5) Uani 1 1 d . . . . .
H55 H -0.1553 0.8987 0.8213 0.051 Uiso 1 1 calc R U . . .
C47 C -0.3868(2) 1.05371(15) 0.60116(11) 0.0365(4) Uani 1 1 d . . . . .
H47 H -0.3308 1.0574 0.6380 0.044 Uiso 1 1 calc R U . . .
C33 C 0.4402(2) 0.04401(14) 0.99745(10) 0.0325(4) Uani 1 1 d . . . . .
C19 C 1.1112(2) -0.04884(15) 0.74566(12) 0.0347(4) Uani 1 1 d . . . . .
C43 C -0.2930(2) 0.77404(15) 0.48490(11) 0.0339(4) Uani 1 1 d . . . . .
C42 C -0.2248(2) 0.87852(14) 0.57435(11) 0.0336(4) Uani 1 1 d . . . . .
C4 C 0.4784(2) 0.47432(15) 0.78252(12) 0.0361(4) Uani 1 1 d . . . . .
C50 C -0.2953(2) 0.82625(15) 0.81141(11) 0.0343(4) Uani 1 1 d . . . . .
O11 O -0.6971(2) 1.14113(16) 0.77237(15) 0.0889(7) Uani 1 1 d . . . . .
C25 C -0.1307(2) 0.47385(16) 0.93142(12) 0.0405(5) Uani 1 1 d . . . . .
H25 H -0.2052 0.5309 0.9186 0.049 Uiso 1 1 calc R U . . .
C6 C 0.6728(2) 0.32943(15) 0.82181(12) 0.0369(4) Uani 1 1 d . . . . .
C32 C 0.4552(2) 0.14231(14) 0.99549(11) 0.0360(4) Uani 1 1 d . . . . .
C35 C 0.2972(2) -0.06549(16) 0.99655(12) 0.0418(5) Uani 1 1 d . . . . .
H35 H 0.2101 -0.0730 0.9943 0.050 Uiso 1 1 calc R U . . .
C31 C 0.3305(2) 0.23525(15) 0.98955(12) 0.0405(5) Uani 1 1 d . . . . .
C54 C -0.3414(2) 1.00880(16) 0.81002(13) 0.0445(5) Uani 1 1 d . . . . .
H54 H -0.3092 1.0644 0.8122 0.053 Uiso 1 1 calc R U . . .
C48 C -0.4955(2) 0.86137(15) 0.41303(12) 0.0378(5) Uani 1 1 d . . . . .
H48 H -0.4746 0.8014 0.3861 0.045 Uiso 1 1 calc R U . . .
C5 C 0.3483(2) 0.46594(15) 0.77758(12) 0.0368(4) Uani 1 1 d . . . . .
H5 H 0.3423 0.4029 0.7648 0.044 Uiso 1 1 calc R U . . .
C20 C 1.2669(2) -0.15823(15) 0.65021(12) 0.0384(5) Uani 1 1 d . . . . .
C28 C 0.0839(2) 0.30777(15) 0.96881(11) 0.0366(5) Uani 1 1 d . . . . .
C12 C 0.9697(2) 0.08024(16) 0.83679(11) 0.0373(5) Uani 1 1 d . . . . .
H12 H 1.0185 0.0387 0.8740 0.045 Uiso 1 1 calc R U . . .
C29 C 0.0909(2) 0.36285(15) 0.90434(12) 0.0384(5) Uani 1 1 d . . . . .
H29 H 0.1721 0.3421 0.8726 0.046 Uiso 1 1 calc R U . . .
N4 N 1.5132(2) -0.23159(17) 0.62542(14) 0.0651(6) Uani 1 1 d . . . . .
C36 C 0.5840(2) 0.15277(16) 0.99803(13) 0.0436(5) Uani 1 1 d . . . . .
H36 H 0.5925 0.2181 0.9961 0.052 Uiso 1 1 calc R U . . .
C27 C -0.0350(2) 0.33725(17) 1.01651(12) 0.0452(5) Uani 1 1 d . . . . .
H27 H -0.0416 0.3010 1.0606 0.054 Uiso 1 1 calc R U . . .
C44 C -0.4110(2) 0.86659(14) 0.46671(11) 0.0315(4) Uani 1 1 d . . . . .
C53 C -0.4808(2) 1.02630(16) 0.80165(12) 0.0392(5) Uani 1 1 d . . . . .
C41 C -0.0894(2) 0.66387(15) 0.62731(11) 0.0351(4) Uani 1 1 d . . . . .
H41 H -0.1636 0.6976 0.6609 0.042 Uiso 1 1 calc R U . . .
C26 C -0.1444(2) 0.42245(18) 0.99688(13) 0.0479(6) Uani 1 1 d . . . . .
H26 H -0.2266 0.4447 1.0278 0.058 Uiso 1 1 calc R U . . .
C21 C 1.2477(3) -0.24955(18) 0.63702(16) 0.0568(7) Uani 1 1 d . . . . .
H21 H 1.1588 -0.2554 0.6404 0.068 Uiso 1 1 calc R U . . .
O12 O -0.5350(2) 1.20779(14) 0.79064(17) 0.0996(9) Uani 1 1 d . . . . .
C3 C 0.4906(2) 0.56472(17) 0.80389(15) 0.0489(6) Uani 1 1 d . . . . .
H3 H 0.5777 0.5711 0.8086 0.059 Uiso 1 1 calc R U . . .
C7 C 0.6256(2) 0.36024(16) 0.68839(13) 0.0406(5) Uani 1 1 d . . . . .
C1 C 0.2427(2) 0.63417(15) 0.80990(13) 0.0397(5) Uani 1 1 d . . . . .
H1 H 0.1618 0.6905 0.8181 0.048 Uiso 1 1 calc R U . . .
C2 C 0.3685(2) 0.64637(17) 0.81830(16) 0.0518(6) Uani 1 1 d . . . . .
H2 H 0.3720 0.7090 0.8336 0.062 Uiso 1 1 calc R U . . .
C52 C -0.5282(2) 0.94385(18) 0.80190(16) 0.0537(6) Uani 1 1 d . . . . .
H52 H -0.6229 0.9549 0.7992 0.064 Uiso 1 1 calc R U . . .
C23 C 1.4930(3) -0.32031(19) 0.61344(15) 0.0596(7) Uani 1 1 d . . . . .
H23 H 1.5711 -0.3771 0.6008 0.072 Uiso 1 1 calc R U . . .
C51 C -0.4357(2) 0.84413(17) 0.80622(16) 0.0531(6) Uani 1 1 d . . . . .
H51 H -0.4688 0.7887 0.8056 0.064 Uiso 1 1 calc R U . . .
C22 C 1.3654(3) -0.33291(19) 0.61852(17) 0.0639(8) Uani 1 1 d . . . . .
H22 H 1.3574 -0.3967 0.6097 0.077 Uiso 1 1 calc R U . . .
C24 C 1.3984(2) -0.15191(19) 0.64316(15) 0.0523(6) Uani 1 1 d . . . . .
H24 H 1.4088 -0.0886 0.6511 0.063 Uiso 1 1 calc R U . . .
C56 C -0.5727(3) 1.13421(19) 0.78923(14) 0.0516(6) 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 O10 2.3787(16) . ?
Cd1 O14 2.5170(16) . ?
Cd1 O9 2.4142(15) . ?
Cd1 N5 2.3039(17) . ?
Cd1 N1 2.3622(17) . ?
Cd1 N7 2.3357(17) . ?
Cd1 O13 2.5474(18) . ?
Cd1 C49 2.7301(19) . ?
O8 C43 1.205(2) . ?
O5 C30 1.212(3) . ?
O4 C19 1.212(2) . ?
O3 C18 1.209(3) . ?
O7 C42 1.209(2) . ?
O10 C49 1.247(3) . ?
O6 C31 1.208(3) . ?
O14 N9 1.267(2) . ?
O1 C6 1.204(3) . ?
O9 C49 1.247(3) . ?
N8 C40 1.438(2) . ?
N8 C43 1.409(3) . ?
N8 C42 1.406(3) . ?
O15 N9 1.225(2) . ?
N5 C25 1.331(3) . ?
N5 C29 1.340(2) . ?
N3 C18 1.404(3) . ?
N3 C19 1.394(3) . ?
N3 C20 1.446(2) . ?
N1 C5 1.337(2) . ?
N1 C1 1.338(3) . ?
N2 C4 1.441(2) . ?
N2 C6 1.408(3) . ?
N2 C7 1.394(3) . ?
N7 C37 1.334(3) . ?
N7 C41 1.342(2) . ?
N6 C30 1.398(3) . ?
N6 C31 1.406(3) . ?
N6 C28 1.443(2) . ?
O2 C7 1.210(3) . ?
N9 O13 1.243(2) . ?
C14 C9 1.413(3) . ?
C14 C15 1.404(3) . ?
C14 C13 1.412(3) . ?
C9 C8 1.414(3) . ?
C9 C10 1.406(3) . ?
C39 H39 0.9300 . ?
C39 C38 1.383(3) . ?
C39 C40 1.372(3) . ?
C15 C18 1.475(3) . ?
C15 C16 1.373(3) . ?
C8 C17 1.365(3) . ?
C8 C7 1.477(3) . ?
C17 H17 0.9300 . ?
C17 C16 1.401(3) . ?
C45 C45 1.413(3) 2_476 ?
C45 C46 1.413(3) . ?
C45 C44 1.407(3) . ?
C10 C11 1.372(3) . ?
C10 C6 1.480(3) . ?
C38 H38 0.9300 . ?
C38 C37 1.374(3) . ?
C13 C19 1.479(3) . ?
C13 C12 1.368(3) . ?
C46 C47 1.368(3) . ?
C46 C42 1.483(2) . ?
C34 C30 1.482(3) . ?
C34 C33 1.405(3) . ?
C34 C35 1.377(3) . ?
C40 C41 1.376(3) . ?
C11 H11 0.9300 . ?
C11 C12 1.403(3) . ?
C37 H37 0.9300 . ?
C49 C50 1.506(3) . ?
C16 H16 0.9300 . ?
C55 H55 0.9300 . ?
C55 C50 1.381(3) . ?
C55 C54 1.384(3) . ?
C47 H47 0.9300 . ?
C47 C48 1.402(3) 2_476 ?
C33 C33 1.411(4) 2_657 ?
C33 C32 1.409(3) . ?
C43 C44 1.480(2) . ?
C4 C5 1.377(3) . ?
C4 C3 1.367(3) . ?
C50 C51 1.378(3) . ?
O11 C56 1.301(3) . ?
C25 H25 0.9300 . ?
C25 C26 1.371(3) . ?
C32 C31 1.481(3) . ?
C32 C36 1.369(3) . ?
C35 H35 0.9300 . ?
C35 C36 1.401(3) 2_657 ?
C54 H54 0.9300 . ?
C54 C53 1.379(3) . ?
C48 C47 1.402(3) 2_476 ?
C48 H48 0.9300 . ?
C48 C44 1.375(3) . ?
C5 H5 0.9300 . ?
C20 C21 1.368(3) . ?
C20 C24 1.363(3) . ?
C28 C29 1.371(3) . ?
C28 C27 1.374(3) . ?
C12 H12 0.9300 . ?
C29 H29 0.9300 . ?
N4 C23 1.333(4) . ?
N4 C24 1.335(3) . ?
C36 C35 1.401(3) 2_657 ?
C36 H36 0.9300 . ?
C27 H27 0.9300 . ?
C27 C26 1.382(3) . ?
C53 C52 1.371(3) . ?
C53 C56 1.489(3) . ?
C41 H41 0.9300 . ?
C26 H26 0.9300 . ?
C21 H21 0.9300 . ?
C21 C22 1.383(3) . ?
O12 C56 1.197(3) . ?
C3 H3 0.9300 . ?
C3 C2 1.384(3) . ?
C1 H1 0.9300 . ?
C1 C2 1.367(3) . ?
C2 H2 0.9300 . ?
C52 H52 0.9300 . ?
C52 C51 1.386(3) . ?
C23 H23 0.9300 . ?
C23 C22 1.360(4) . ?
C51 H51 0.9300 . ?
C22 H22 0.9300 . ?
C24 H24 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
O10 Cd1 O14 165.72(5) . . ?
O10 Cd1 O9 54.17(5) . . ?
O10 Cd1 O13 143.30(5) . . ?
O10 Cd1 C49 27.14(6) . . ?
O14 Cd1 O13 50.34(5) . . ?
O14 Cd1 C49 167.04(6) . . ?
O9 Cd1 O14 140.11(5) . . ?
O9 Cd1 O13 90.70(5) . . ?
O9 Cd1 C49 27.17(6) . . ?
N5 Cd1 O10 101.69(6) . . ?
N5 Cd1 O14 80.62(6) . . ?
N5 Cd1 O9 90.76(6) . . ?
N5 Cd1 N1 97.58(6) . . ?
N5 Cd1 N7 163.08(6) . . ?
N5 Cd1 O13 87.52(6) . . ?
N5 Cd1 C49 98.96(6) . . ?
N1 Cd1 O10 82.47(5) . . ?
N1 Cd1 O14 83.25(5) . . ?
N1 Cd1 O9 136.63(6) . . ?
N1 Cd1 O13 131.95(6) . . ?
N1 Cd1 C49 109.58(6) . . ?
N7 Cd1 O10 92.76(6) . . ?
N7 Cd1 O14 87.54(5) . . ?
N7 Cd1 O9 90.65(6) . . ?
N7 Cd1 N1 92.94(6) . . ?
N7 Cd1 O13 75.60(6) . . ?
N7 Cd1 C49 89.88(6) . . ?
O13 Cd1 C49 116.75(6) . . ?
C49 O10 Cd1 92.33(13) . . ?
N9 O14 Cd1 95.96(12) . . ?
C49 O9 Cd1 90.67(12) . . ?
C43 N8 C40 116.85(15) . . ?
C42 N8 C40 117.13(15) . . ?
C42 N8 C43 125.45(15) . . ?
C25 N5 Cd1 122.44(13) . . ?
C25 N5 C29 117.99(18) . . ?
C29 N5 Cd1 119.57(14) . . ?
C18 N3 C20 116.68(17) . . ?
C19 N3 C18 125.41(16) . . ?
C19 N3 C20 117.80(17) . . ?
C5 N1 Cd1 122.51(13) . . ?
C5 N1 C1 117.28(17) . . ?
C1 N1 Cd1 120.18(13) . . ?
C6 N2 C4 117.08(17) . . ?
C7 N2 C4 116.81(16) . . ?
C7 N2 C6 125.98(16) . . ?
C37 N7 Cd1 122.84(12) . . ?
C37 N7 C41 117.79(18) . . ?
C41 N7 Cd1 119.35(14) . . ?
C30 N6 C31 125.31(16) . . ?
C30 N6 C28 117.56(18) . . ?
C31 N6 C28 117.12(17) . . ?
O15 N9 O14 119.31(19) . . ?
O15 N9 O13 122.48(19) . . ?
O13 N9 O14 118.20(18) . . ?
N9 O13 Cd1 95.15(12) . . ?
C15 C14 C9 119.21(17) . . ?
C15 C14 C13 121.71(17) . . ?
C13 C14 C9 119.03(18) . . ?
C14 C9 C8 118.87(18) . . ?
C10 C9 C14 119.33(17) . . ?
C10 C9 C8 121.75(17) . . ?
C38 C39 H39 121.0 . . ?
C40 C39 H39 121.0 . . ?
C40 C39 C38 117.99(19) . . ?
C14 C15 C18 119.36(17) . . ?
C16 C15 C14 120.58(18) . . ?
C16 C15 C18 119.95(18) . . ?
C9 C8 C7 119.40(18) . . ?
C17 C8 C9 120.58(18) . . ?
C17 C8 C7 120.01(18) . . ?
C8 C17 H17 119.8 . . ?
C8 C17 C16 120.41(19) . . ?
C16 C17 H17 119.8 . . ?
C46 C45 C45 119.0(2) . 2_476 ?
C44 C45 C45 119.4(2) . 2_476 ?
C44 C45 C46 121.63(16) . . ?
C9 C10 C6 120.05(17) . . ?
C11 C10 C9 120.27(18) . . ?
C11 C10 C6 119.67(18) . . ?
C39 C38 H38 120.4 . . ?
C37 C38 C39 119.3(2) . . ?
C37 C38 H38 120.4 . . ?
C14 C13 C19 119.43(18) . . ?
C12 C13 C14 120.49(17) . . ?
C12 C13 C19 120.08(18) . . ?
C45 C46 C42 119.68(17) . . ?
C47 C46 C45 120.44(17) . . ?
C47 C46 C42 119.87(17) . . ?
O3 C18 N3 120.16(18) . . ?
O3 C18 C15 123.29(19) . . ?
N3 C18 C15 116.55(17) . . ?
C33 C34 C30 120.03(18) . . ?
C35 C34 C30 119.3(2) . . ?
C35 C34 C33 120.66(18) . . ?
C39 C40 N8 121.92(17) . . ?
C39 C40 C41 119.80(17) . . ?
C41 C40 N8 118.28(17) . . ?
C10 C11 H11 119.7 . . ?
C10 C11 C12 120.52(19) . . ?
C12 C11 H11 119.7 . . ?
N7 C37 C38 122.83(18) . . ?
N7 C37 H37 118.6 . . ?
C38 C37 H37 118.6 . . ?
O10 C49 Cd1 60.52(11) . . ?
O10 C49 O9 122.18(18) . . ?
O10 C49 C50 117.42(19) . . ?
O9 C49 Cd1 62.15(10) . . ?
O9 C49 C50 120.21(18) . . ?
C50 C49 Cd1 168.07(15) . . ?
C15 C16 C17 120.19(19) . . ?
C15 C16 H16 119.9 . . ?
C17 C16 H16 119.9 . . ?
O5 C30 N6 120.95(18) . . ?
O5 C30 C34 122.67(19) . . ?
N6 C30 C34 116.38(19) . . ?
C50 C55 H55 119.9 . . ?
C50 C55 C54 120.1(2) . . ?
C54 C55 H55 119.9 . . ?
C46 C47 H47 119.7 . . ?
C46 C47 C48 120.60(18) . 2_476 ?
C48 C47 H47 119.7 2_476 . ?
C34 C33 C33 119.2(2) . 2_657 ?
C34 C33 C32 121.71(17) . . ?
C32 C33 C33 119.1(2) . 2_657 ?
O4 C19 N3 120.77(18) . . ?
O4 C19 C13 122.74(19) . . ?
N3 C19 C13 116.48(17) . . ?
O8 C43 N8 120.67(17) . . ?
O8 C43 C44 123.16(18) . . ?
N8 C43 C44 116.17(17) . . ?
O7 C42 N8 120.84(17) . . ?
O7 C42 C46 122.73(18) . . ?
N8 C42 C46 116.42(16) . . ?
C5 C4 N2 117.67(18) . . ?
C3 C4 N2 122.07(19) . . ?
C3 C4 C5 120.25(19) . . ?
C55 C50 C49 120.47(18) . . ?
C51 C50 C49 120.60(19) . . ?
C51 C50 C55 118.87(19) . . ?
N5 C25 H25 118.6 . . ?
N5 C25 C26 122.72(18) . . ?
C26 C25 H25 118.6 . . ?
O1 C6 N2 120.67(18) . . ?
O1 C6 C10 123.41(19) . . ?
N2 C6 C10 115.92(18) . . ?
C33 C32 C31 119.6(2) . . ?
C36 C32 C33 120.72(18) . . ?
C36 C32 C31 119.71(19) . . ?
C34 C35 H35 120.0 . . ?
C34 C35 C36 120.0(2) . 2_657 ?
C36 C35 H35 120.0 2_657 . ?
O6 C31 N6 120.68(18) . . ?
O6 C31 C32 122.7(2) . . ?
N6 C31 C32 116.65(18) . . ?
C55 C54 H54 119.6 . . ?
C53 C54 C55 120.8(2) . . ?
C53 C54 H54 119.6 . . ?
C47 C48 H48 120.0 2_476 . ?
C44 C48 C47 120.09(18) . 2_476 ?
C44 C48 H48 120.0 . . ?
N1 C5 C4 122.37(19) . . ?
N1 C5 H5 118.8 . . ?
C4 C5 H5 118.8 . . ?
C21 C20 N3 121.2(2) . . ?
C24 C20 N3 119.2(2) . . ?
C24 C20 C21 119.7(2) . . ?
C29 C28 N6 117.97(18) . . ?
C29 C28 C27 119.80(18) . . ?
C27 C28 N6 122.22(18) . . ?
C13 C12 C11 120.20(18) . . ?
C13 C12 H12 119.9 . . ?
C11 C12 H12 119.9 . . ?
N5 C29 C28 122.3(2) . . ?
N5 C29 H29 118.9 . . ?
C28 C29 H29 118.9 . . ?
C23 N4 C24 116.1(2) . . ?
C32 C36 C35 120.3(2) . 2_657 ?
C32 C36 H36 119.9 . . ?
C35 C36 H36 119.9 2_657 . ?
C28 C27 H27 121.1 . . ?
C28 C27 C26 117.9(2) . . ?
C26 C27 H27 121.1 . . ?
C45 C44 C43 119.92(17) . . ?
C48 C44 C45 120.45(17) . . ?
C48 C44 C43 119.56(18) . . ?
C54 C53 C56 118.4(2) . . ?
C52 C53 C54 119.05(19) . . ?
C52 C53 C56 122.5(2) . . ?
N7 C41 C40 122.24(19) . . ?
N7 C41 H41 118.9 . . ?
C40 C41 H41 118.9 . . ?
C25 C26 C27 119.4(2) . . ?
C25 C26 H26 120.3 . . ?
C27 C26 H26 120.3 . . ?
C20 C21 H21 121.2 . . ?
C20 C21 C22 117.5(2) . . ?
C22 C21 H21 121.2 . . ?
C4 C3 H3 121.3 . . ?
C4 C3 C2 117.4(2) . . ?
C2 C3 H3 121.3 . . ?
N2 C7 C8 116.83(17) . . ?
O2 C7 N2 120.81(19) . . ?
O2 C7 C8 122.4(2) . . ?
N1 C1 H1 118.4 . . ?
N1 C1 C2 123.14(19) . . ?
C2 C1 H1 118.4 . . ?
C3 C2 H2 120.3 . . ?
C1 C2 C3 119.5(2) . . ?
C1 C2 H2 120.3 . . ?
C53 C52 H52 119.8 . . ?
C53 C52 C51 120.4(2) . . ?
C51 C52 H52 119.8 . . ?
N4 C23 H23 118.0 . . ?
N4 C23 C22 124.0(2) . . ?
C22 C23 H23 118.0 . . ?
C50 C51 C52 120.7(2) . . ?
C50 C51 H51 119.7 . . ?
C52 C51 H51 119.7 . . ?
C21 C22 H22 120.5 . . ?
C23 C22 C21 119.1(2) . . ?
C23 C22 H22 120.5 . . ?
C20 C24 H24 118.2 . . ?
N4 C24 C20 123.6(2) . . ?
N4 C24 H24 118.2 . . ?
O11 C56 C53 113.5(2) . . ?
O12 C56 O11 122.5(2) . . ?
O12 C56 C53 123.9(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
Cd1 O10 C49 O9 8.3(2) . . . . ?
Cd1 O10 C49 C50 -166.63(16) . . . . ?
Cd1 O14 N9 O15 173.26(17) . . . . ?
Cd1 O14 N9 O13 -5.9(2) . . . . ?
Cd1 O9 C49 O10 -8.2(2) . . . . ?
Cd1 O9 C49 C50 166.62(17) . . . . ?
Cd1 N5 C25 C26 -179.28(18) . . . . ?
Cd1 N5 C29 C28 179.54(17) . . . . ?
Cd1 N1 C5 C4 176.83(16) . . . . ?
Cd1 N1 C1 C2 -179.26(19) . . . . ?
Cd1 N7 C37 C38 178.89(17) . . . . ?
Cd1 N7 C41 C40 178.58(16) . . . . ?
Cd1 C49 C50 C55 -71.7(8) . . . . ?
Cd1 C49 C50 C51 105.4(7) . . . . ?
O8 C43 C44 C45 170.0(2) . . . . ?
O8 C43 C44 C48 -7.0(3) . . . . ?
O10 C49 C50 C55 5.3(3) . . . . ?
O10 C49 C50 C51 -177.7(2) . . . . ?
O14 N9 O13 Cd1 5.8(2) . . . . ?
O9 C49 C50 C55 -169.8(2) . . . . ?
O9 C49 C50 C51 7.3(3) . . . . ?
N8 C40 C41 N7 -177.42(18) . . . . ?
N8 C43 C44 C45 -9.2(3) . . . . ?
N8 C43 C44 C48 173.82(19) . . . . ?
O15 N9 O13 Cd1 -173.31(18) . . . . ?
N5 C25 C26 C27 -0.3(4) . . . . ?
N3 C20 C21 C22 -179.6(2) . . . . ?
N3 C20 C24 N4 179.4(2) . . . . ?
N1 C1 C2 C3 2.3(4) . . . . ?
N2 C4 C5 N1 -176.40(19) . . . . ?
N2 C4 C3 C2 177.3(2) . . . . ?
N6 C28 C29 N5 178.69(19) . . . . ?
N6 C28 C27 C26 -178.6(2) . . . . ?
C14 C9 C8 C17 -1.6(3) . . . . ?
C14 C9 C8 C7 179.38(18) . . . . ?
C14 C9 C10 C11 -0.6(3) . . . . ?
C14 C9 C10 C6 -179.84(18) . . . . ?
C14 C15 C18 O3 -169.1(2) . . . . ?
C14 C15 C18 N3 10.2(3) . . . . ?
C14 C15 C16 C17 -0.3(3) . . . . ?
C14 C13 C19 O4 -173.3(2) . . . . ?
C14 C13 C19 N3 8.2(3) . . . . ?
C14 C13 C12 C11 0.2(3) . . . . ?
C9 C14 C15 C18 173.28(18) . . . . ?
C9 C14 C15 C16 -3.1(3) . . . . ?
C9 C14 C13 C19 177.33(17) . . . . ?
C9 C14 C13 C12 -3.5(3) . . . . ?
C9 C8 C17 C16 -1.9(3) . . . . ?
C9 C8 C7 N2 1.5(3) . . . . ?
C9 C8 C7 O2 -178.2(2) . . . . ?
C9 C10 C11 C12 -2.8(3) . . . . ?
C9 C10 C6 O1 178.6(2) . . . . ?
C9 C10 C6 N2 -0.6(3) . . . . ?
C39 C38 C37 N7 1.7(3) . . . . ?
C39 C40 C41 N7 3.2(3) . . . . ?
C15 C14 C9 C8 4.0(3) . . . . ?
C15 C14 C9 C10 -173.58(18) . . . . ?
C15 C14 C13 C19 -5.4(3) . . . . ?
C15 C14 C13 C12 173.7(2) . . . . ?
C8 C9 C10 C11 -178.14(19) . . . . ?
C8 C9 C10 C6 2.6(3) . . . . ?
C8 C17 C16 C15 2.9(3) . . . . ?
C17 C8 C7 N2 -177.5(2) . . . . ?
C17 C8 C7 O2 2.7(3) . . . . ?
C45 C45 C46 C47 0.8(3) 2_476 . . . ?
C45 C45 C46 C42 -177.9(2) 2_476 . . . ?
C45 C45 C44 C43 -174.5(2) 2_476 . . . ?
C45 C45 C44 C48 2.4(3) 2_476 . . . ?
C45 C46 C47 C48 -2.0(3) . . . 2_476 ?
C45 C46 C42 O7 174.5(2) . . . . ?
C45 C46 C42 N8 -5.5(3) . . . . ?
C10 C9 C8 C17 176.0(2) . . . . ?
C10 C9 C8 C7 -3.1(3) . . . . ?
C10 C11 C12 C13 3.1(3) . . . . ?
C38 C39 C40 N8 179.50(19) . . . . ?
C38 C39 C40 C41 -1.1(3) . . . . ?
C13 C14 C9 C8 -178.63(17) . . . . ?
C13 C14 C9 C10 3.7(3) . . . . ?
C13 C14 C15 C18 -4.0(3) . . . . ?
C13 C14 C15 C16 179.63(19) . . . . ?
C46 C45 C44 C43 4.1(3) . . . . ?
C46 C45 C44 C48 -178.96(19) . . . . ?
C18 N3 C19 O4 179.9(2) . . . . ?
C18 N3 C19 C13 -1.6(3) . . . . ?
C18 N3 C20 C21 -91.2(3) . . . . ?
C18 N3 C20 C24 87.8(3) . . . . ?
C18 C15 C16 C17 -176.7(2) . . . . ?
C34 C33 C32 C31 -0.6(3) . . . . ?
C34 C33 C32 C36 -179.7(2) . . . . ?
C40 N8 C43 O8 -0.9(3) . . . . ?
C40 N8 C43 C44 178.38(17) . . . . ?
C40 N8 C42 O7 8.8(3) . . . . ?
C40 N8 C42 C46 -171.19(17) . . . . ?
C40 C39 C38 C37 -1.2(3) . . . . ?
C11 C10 C6 O1 -0.6(3) . . . . ?
C11 C10 C6 N2 -179.86(19) . . . . ?
C37 N7 C41 C40 -2.7(3) . . . . ?
C49 C50 C51 C52 -174.5(2) . . . . ?
C16 C15 C18 O3 7.4(3) . . . . ?
C16 C15 C18 N3 -173.40(19) . . . . ?
C30 N6 C31 O6 -173.9(2) . . . . ?
C30 N6 C31 C32 6.5(3) . . . . ?
C30 N6 C28 C29 -118.3(2) . . . . ?
C30 N6 C28 C27 60.6(3) . . . . ?
C30 C34 C33 C33 179.8(2) . . . 2_657 ?
C30 C34 C33 C32 -0.1(3) . . . . ?
C30 C34 C35 C36 -179.5(2) . . . 2_657 ?
C55 C50 C51 C52 2.6(4) . . . . ?
C55 C54 C53 C52 2.9(4) . . . . ?
C55 C54 C53 C56 -174.3(2) . . . . ?
C47 C46 C42 O7 -4.2(3) . . . . ?
C47 C46 C42 N8 175.76(19) . . . . ?
C47 C48 C44 C45 -1.3(3) 2_476 . . . ?
C47 C48 C44 C43 175.64(19) 2_476 . . . ?
C33 C34 C30 O5 -177.2(2) . . . . ?
C33 C34 C30 N6 3.7(3) . . . . ?
C33 C34 C35 C36 0.4(3) . . . 2_657 ?
C33 C33 C32 C31 179.5(2) 2_657 . . . ?
C33 C33 C32 C36 0.4(3) 2_657 . . . ?
C33 C32 C31 O6 178.0(2) . . . . ?
C33 C32 C31 N6 -2.4(3) . . . . ?
C33 C32 C36 C35 -0.7(3) . . . 2_657 ?
C19 N3 C18 O3 171.8(2) . . . . ?
C19 N3 C18 C15 -7.4(3) . . . . ?
C19 N3 C20 C21 92.5(3) . . . . ?
C19 N3 C20 C24 -88.6(3) . . . . ?
C19 C13 C12 C11 179.28(19) . . . . ?
C43 N8 C40 C39 64.1(3) . . . . ?
C43 N8 C40 C41 -115.3(2) . . . . ?
C43 N8 C42 O7 179.8(2) . . . . ?
C43 N8 C42 C46 -0.2(3) . . . . ?
C42 N8 C40 C39 -124.1(2) . . . . ?
C42 N8 C40 C41 56.5(3) . . . . ?
C42 N8 C43 O8 -171.9(2) . . . . ?
C42 N8 C43 C44 7.3(3) . . . . ?
C42 C46 C47 C48 176.80(19) . . . 2_476 ?
C4 N2 C6 O1 -4.6(3) . . . . ?
C4 N2 C6 C10 174.68(17) . . . . ?
C4 N2 C7 O2 4.6(3) . . . . ?
C4 N2 C7 C8 -175.13(18) . . . . ?
C4 C3 C2 C1 -0.8(4) . . . . ?
C50 C55 C54 C53 0.6(4) . . . . ?
C25 N5 C29 C28 -0.1(3) . . . . ?
C6 N2 C4 C5 -106.0(2) . . . . ?
C6 N2 C4 C3 75.2(3) . . . . ?
C6 N2 C7 O2 -179.8(2) . . . . ?
C6 N2 C7 C8 0.5(3) . . . . ?
C6 C10 C11 C12 176.4(2) . . . . ?
C35 C34 C30 O5 2.7(3) . . . . ?
C35 C34 C30 N6 -176.37(19) . . . . ?
C35 C34 C33 C33 -0.1(3) . . . 2_657 ?
C35 C34 C33 C32 179.96(19) . . . . ?
C31 N6 C30 O5 173.7(2) . . . . ?
C31 N6 C30 C34 -7.2(3) . . . . ?
C31 N6 C28 C29 61.3(3) . . . . ?
C31 N6 C28 C27 -119.9(2) . . . . ?
C31 C32 C36 C35 -179.8(2) . . . 2_657 ?
C54 C55 C50 C49 173.8(2) . . . . ?
C54 C55 C50 C51 -3.3(3) . . . . ?
C54 C53 C52 C51 -3.7(4) . . . . ?
C54 C53 C56 O11 171.5(2) . . . . ?
C54 C53 C56 O12 -4.8(4) . . . . ?
C5 N1 C1 C2 -1.4(3) . . . . ?
C5 C4 C3 C2 -1.5(4) . . . . ?
C20 N3 C18 O3 -4.2(3) . . . . ?
C20 N3 C18 C15 176.57(18) . . . . ?
C20 N3 C19 O4 -4.1(3) . . . . ?
C20 N3 C19 C13 174.34(18) . . . . ?
C20 C21 C22 C23 -0.8(4) . . . . ?
C28 N6 C30 O5 -6.8(3) . . . . ?
C28 N6 C30 C34 172.33(17) . . . . ?
C28 N6 C31 O6 6.6(3) . . . . ?
C28 N6 C31 C32 -172.95(18) . . . . ?
C28 C27 C26 C25 0.0(4) . . . . ?
C12 C13 C19 O4 7.5(3) . . . . ?
C12 C13 C19 N3 -170.92(19) . . . . ?
C29 N5 C25 C26 0.4(3) . . . . ?
C29 C28 C27 C26 0.2(4) . . . . ?
N4 C23 C22 C21 0.2(5) . . . . ?
C36 C32 C31 O6 -2.8(3) . . . . ?
C36 C32 C31 N6 176.78(19) . . . . ?
C27 C28 C29 N5 -0.2(4) . . . . ?
C44 C45 C46 C47 -177.79(19) . . . . ?
C44 C45 C46 C42 3.4(3) . . . . ?
C53 C52 C51 C50 0.9(4) . . . . ?
C41 N7 C37 C38 0.2(3) . . . . ?
C21 C20 C24 N4 -1.6(4) . . . . ?
C3 C4 C5 N1 2.4(3) . . . . ?
C7 N2 C4 C5 70.0(3) . . . . ?
C7 N2 C4 C3 -108.8(3) . . . . ?
C7 N2 C6 O1 179.8(2) . . . . ?
C7 N2 C6 C10 -0.9(3) . . . . ?
C7 C8 C17 C16 177.2(2) . . . . ?
C1 N1 C5 C4 -1.0(3) . . . . ?
C52 C53 C56 O11 -5.7(4) . . . . ?
C52 C53 C56 O12 178.0(3) . . . . ?
C23 N4 C24 C20 0.9(4) . . . . ?
C24 C20 C21 C22 1.5(4) . . . . ?
C24 N4 C23 C22 -0.2(4) . . . . ?
C56 C53 C52 C51 173.5(2) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_chemical_properties_physical    Light-sensitive,Photo-sensitive
