# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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_aa
_database_code_depnum_ccdc_archive 'CCDC 2214738'
loop_
_audit_author_name
_audit_author_address
'Shimin Zhang'
;Shanxi Normal University
China
;
_audit_update_record             
;
2022-10-23 deposited with the CCDC.	2022-11-30 downloaded from the CCDC.
;
_audit_creation_date             2022-10-23
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C42 H24 Cd N6 O10'
_chemical_formula_sum            'C42 H24 Cd N6 O10'
_chemical_formula_weight         885.07
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   34.294(2)
_cell_length_b                   7.2986(6)
_cell_length_c                   15.2539(13)
_cell_angle_alpha                90
_cell_angle_beta                 110.932(2)
_cell_angle_gamma                90
_cell_volume                     3566.1(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    6344
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      22.80
_cell_measurement_theta_min      2.54
_shelx_estimated_absorpt_T_max   0.890
_shelx_estimated_absorpt_T_min   0.594
_exptl_absorpt_coefficient_mu    0.687
_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    1.649
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1784
_exptl_crystal_size_max          0.846
_exptl_crystal_size_mid          0.246
_exptl_crystal_size_min          0.173
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0769
_diffrn_reflns_av_unetI/netI     0.0653
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       41
_diffrn_reflns_limit_h_min       -45
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            25587
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.357
_diffrn_reflns_theta_min         2.862
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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                3134
_reflns_number_total             4465
_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 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         1.331
_refine_diff_density_min         -0.585
_refine_diff_density_rms         0.098
_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     267
_refine_ls_number_reflns         4465
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0873
_refine_ls_R_factor_gt           0.0485
_refine_ls_restrained_S_all      1.055
_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)+(0.0533P)²+1.1437P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0996
_refine_ls_wR_factor_ref         0.1122
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C5(H5), C12(H12), C13(H13), C16(H16), C17(H17),
 C19(H19), C20(H20), C21(H21), N2(H2A)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_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 0.000000 0.78157(5) 0.250000 0.03689(13) Uani 1 2 d S T P . .
C1 C -0.00869(11) 0.4156(5) 0.1296(3) 0.0506(9) Uani 1 1 d . . . . .
H1 H -0.034525 0.417838 0.136612 0.061 Uiso 1 1 calc R U . . .
C2 C -0.00021(12) 0.2731(5) 0.0816(3) 0.0547(10) Uani 1 1 d . . . . .
H2 H -0.019716 0.180629 0.056933 0.066 Uiso 1 1 calc R U . . .
C3 C 0.03764(11) 0.2689(5) 0.0703(3) 0.0485(9) Uani 1 1 d . . . . .
H3 H 0.044262 0.172281 0.038385 0.058 Uiso 1 1 calc R U . . .
C4 C 0.06575(9) 0.4079(5) 0.1063(2) 0.0378(7) Uani 1 1 d . . . . .
C5 C 0.05492(10) 0.5463(5) 0.1553(2) 0.0430(8) Uani 1 1 d . . . . .
H5 H 0.074163 0.639156 0.181145 0.052 Uiso 1 1 calc R U . . .
C6 C 0.10793(10) 0.4199(5) 0.0980(2) 0.0461(8) Uani 1 1 d . . . . .
C7 C 0.15462(10) 0.3437(5) -0.0592(2) 0.0453(8) Uani 1 1 d . . . . .
C8 C 0.19565(10) 0.3230(5) -0.0702(2) 0.0440(8) Uani 1 1 d . . . . .
C9 C 0.23056(10) 0.2592(4) 0.0057(2) 0.0415(8) Uani 1 1 d . . . . .
C10 C 0.22737(10) 0.2111(5) 0.0918(2) 0.0493(9) Uani 1 1 d . . . . .
C11 C 0.18637(11) 0.2179(6) 0.1041(3) 0.0551(10) Uani 1 1 d . . . . .
C12 C 0.26202(11) 0.1490(7) 0.1651(2) 0.0603(11) Uani 1 1 d . . . . .
H12 H 0.259601 0.117291 0.222008 0.072 Uiso 1 1 calc R U . . .
C13 C 0.19945(10) 0.3664(6) -0.1540(2) 0.0543(10) Uani 1 1 d . . . . .
H13 H 0.176227 0.406321 -0.203836 0.065 Uiso 1 1 calc R U . . .
C14 C -0.06965(9) 0.9729(4) 0.1662(2) 0.0407(8) Uani 1 1 d . . . . .
C15 C -0.11036(9) 1.0689(5) 0.1215(2) 0.0417(8) Uani 1 1 d . . . . .
C16 C -0.12368(10) 1.1258(5) 0.0295(2) 0.0499(9) Uani 1 1 d . . . . .
H16 H -0.105666 1.119125 -0.003708 0.060 Uiso 1 1 calc R U . . .
C17 C -0.16381(11) 1.1929(5) -0.0139(3) 0.0529(9) Uani 1 1 d . . . . .
H17 H -0.172355 1.233154 -0.075785 0.063 Uiso 1 1 calc R U . . .
C18 C -0.19122(11) 1.2005(5) 0.0339(3) 0.0486(9) Uani 1 1 d . . . . .
C19 C -0.17645(11) 1.1548(6) 0.1279(3) 0.0592(11) Uani 1 1 d . . . . .
H19 H -0.193857 1.168185 0.162259 0.071 Uiso 1 1 calc R U . . .
C20 C -0.13651(10) 1.0898(5) 0.1718(2) 0.0518(9) Uani 1 1 d . . . . .
H20 H -0.127149 1.060080 0.235246 0.062 Uiso 1 1 calc R U . . .
C21 C -0.23445(11) 1.2554(5) -0.0159(3) 0.0538(10) Uani 1 1 d . . . . .
H21 H -0.240739 1.302741 -0.075995 0.065 Uiso 1 1 calc R U . . .
N1 N 0.01807(8) 0.5532(4) 0.16730(18) 0.0411(6) Uani 1 1 d . . . . .
N2 N 0.11469(8) 0.2981(4) 0.0376(2) 0.0536(8) Uani 1 1 d . . . . .
H2A H 0.095223 0.224588 0.005523 0.064 Uiso 1 1 calc R U . . .
N3 N 0.15367(8) 0.2943(4) 0.0285(2) 0.0495(7) Uani 1 1 d . . . . .
O1 O -0.05252(6) 0.9006(3) 0.11372(15) 0.0432(6) Uani 1 1 d . . . . .
O2 O -0.05409(7) 0.9597(3) 0.25344(17) 0.0521(6) Uani 1 1 d . . . . .
O3 O 0.13433(7) 0.5300(4) 0.14280(18) 0.0646(8) Uani 1 1 d . . . . .
O4 O 0.18066(9) 0.1637(5) 0.1729(2) 0.0839(10) Uani 1 1 d . . . . .
O5 O 0.12335(7) 0.3954(4) -0.12096(17) 0.0593(7) 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 C14 2.666(3) . ?
Cd1 C14 2.666(3) 2 ?
Cd1 N1 2.305(3) 2 ?
Cd1 N1 2.305(3) . ?
Cd1 O1 2.376(2) . ?
Cd1 O1 2.376(2) 2 ?
Cd1 O2 2.281(2) 2 ?
Cd1 O2 2.281(2) . ?
C1 H1 0.9300 . ?
C1 C2 1.362(5) . ?
C1 N1 1.343(4) . ?
C2 H2 0.9300 . ?
C2 C3 1.369(5) . ?
C3 H3 0.9300 . ?
C3 C4 1.372(5) . ?
C4 C5 1.383(4) . ?
C4 C6 1.499(4) . ?
C5 H5 0.9300 . ?
C5 N1 1.341(4) . ?
C6 N2 1.358(4) . ?
C6 O3 1.221(4) . ?
C7 C8 1.483(4) . ?
C7 N3 1.397(4) . ?
C7 O5 1.207(4) . ?
C8 C9 1.415(5) . ?
C8 C13 1.367(5) . ?
C9 C9 1.412(6) 7 ?
C9 C10 1.401(5) . ?
C10 C11 1.484(4) . ?
C10 C12 1.385(5) . ?
C11 N3 1.406(5) . ?
C11 O4 1.201(4) . ?
C12 H12 0.9300 . ?
C12 C13 1.396(4) 7 ?
C13 H13 0.9300 . ?
C14 C15 1.492(4) . ?
C14 O1 1.266(4) . ?
C14 O2 1.247(4) . ?
C15 C16 1.375(5) . ?
C15 C20 1.381(4) . ?
C16 H16 0.9300 . ?
C16 C17 1.386(5) . ?
C17 H17 0.9300 . ?
C17 C18 1.382(5) . ?
C18 C19 1.379(5) . ?
C18 C21 1.460(5) . ?
C19 H19 0.9300 . ?
C19 C20 1.376(4) . ?
C20 H20 0.9300 . ?
C21 C21 1.323(8) 7_475 ?
C21 H21 0.9300 . ?
N2 H2A 0.8600 . ?
N2 N3 1.393(4) . ?

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
C14 Cd1 C14 116.82(13) 2 . ?
N1 Cd1 C14 119.12(10) . . ?
N1 Cd1 C14 119.12(10) 2 2 ?
N1 Cd1 C14 105.73(9) 2 . ?
N1 Cd1 C14 105.72(9) . 2 ?
N1 Cd1 N1 87.37(13) 2 . ?
N1 Cd1 O1 118.38(8) . 2 ?
N1 Cd1 O1 118.38(8) 2 . ?
N1 Cd1 O1 93.07(8) 2 2 ?
N1 Cd1 O1 93.07(8) . . ?
O1 Cd1 C14 119.81(9) 2 . ?
O1 Cd1 C14 28.34(8) 2 2 ?
O1 Cd1 C14 119.81(9) . 2 ?
O1 Cd1 C14 28.34(8) . . ?
O1 Cd1 O1 137.11(11) 2 . ?
O2 Cd1 C14 27.84(9) 2 2 ?
O2 Cd1 C14 106.69(9) 2 . ?
O2 Cd1 C14 106.69(9) . 2 ?
O2 Cd1 C14 27.84(9) . . ?
O2 Cd1 N1 143.58(9) . . ?
O2 Cd1 N1 91.13(9) 2 . ?
O2 Cd1 N1 91.13(9) . 2 ?
O2 Cd1 N1 143.57(9) 2 2 ?
O2 Cd1 O1 56.17(8) . . ?
O2 Cd1 O1 56.17(8) 2 2 ?
O2 Cd1 O1 98.05(8) 2 . ?
O2 Cd1 O1 98.05(8) . 2 ?
O2 Cd1 O2 110.51(13) . 2 ?
C2 C1 H1 118.1 . . ?
N1 C1 H1 118.1 . . ?
N1 C1 C2 123.8(3) . . ?
C1 C2 H2 120.7 . . ?
C1 C2 C3 118.6(3) . . ?
C3 C2 H2 120.7 . . ?
C2 C3 H3 120.2 . . ?
C2 C3 C4 119.7(3) . . ?
C4 C3 H3 120.2 . . ?
C3 C4 C5 118.1(3) . . ?
C3 C4 C6 124.8(3) . . ?
C5 C4 C6 117.2(3) . . ?
C4 C5 H5 118.3 . . ?
N1 C5 C4 123.3(3) . . ?
N1 C5 H5 118.3 . . ?
N2 C6 C4 115.0(3) . . ?
O3 C6 C4 122.4(3) . . ?
O3 C6 N2 122.6(3) . . ?
N3 C7 C8 115.5(3) . . ?
O5 C7 C8 123.9(3) . . ?
O5 C7 N3 120.6(3) . . ?
C9 C8 C7 120.0(3) . . ?
C13 C8 C7 119.6(3) . . ?
C13 C8 C9 120.4(3) . . ?
C9 C9 C8 119.4(4) 7 . ?
C10 C9 C8 121.6(3) . . ?
C10 C9 C9 119.1(4) . 7 ?
C9 C10 C11 120.3(3) . . ?
C12 C10 C9 120.5(3) . . ?
C12 C10 C11 119.2(3) . . ?
N3 C11 C10 115.0(3) . . ?
O4 C11 C10 123.9(3) . . ?
O4 C11 N3 121.1(3) . . ?
C10 C12 H12 119.8 . . ?
C10 C12 C13 120.3(3) . 7 ?
C13 C12 H12 119.8 7 . ?
C8 C13 C12 120.4(3) . 7 ?
C8 C13 H13 119.8 . . ?
C12 C13 H13 119.8 7 . ?
C15 C14 Cd1 175.7(2) . . ?
O1 C14 Cd1 62.99(16) . . ?
O1 C14 C15 118.5(3) . . ?
O2 C14 Cd1 58.66(16) . . ?
O2 C14 C15 119.9(3) . . ?
O2 C14 O1 121.6(3) . . ?
C16 C15 C14 121.6(3) . . ?
C16 C15 C20 119.2(3) . . ?
C20 C15 C14 119.0(3) . . ?
C15 C16 H16 119.8 . . ?
C15 C16 C17 120.4(3) . . ?
C17 C16 H16 119.8 . . ?
C16 C17 H17 119.7 . . ?
C18 C17 C16 120.5(3) . . ?
C18 C17 H17 119.7 . . ?
C17 C18 C21 119.5(3) . . ?
C19 C18 C17 118.2(3) . . ?
C19 C18 C21 122.3(3) . . ?
C18 C19 H19 119.3 . . ?
C20 C19 C18 121.4(3) . . ?
C20 C19 H19 119.3 . . ?
C15 C20 H20 120.1 . . ?
C19 C20 C15 119.9(3) . . ?
C19 C20 H20 120.1 . . ?
C18 C21 H21 116.8 . . ?
C21 C21 C18 126.5(5) 7_475 . ?
C21 C21 H21 116.8 7_475 . ?
C1 N1 Cd1 119.9(2) . . ?
C5 N1 Cd1 123.6(2) . . ?
C5 N1 C1 116.5(3) . . ?
C6 N2 H2A 120.5 . . ?
C6 N2 N3 118.9(3) . . ?
N3 N2 H2A 120.5 . . ?
C7 N3 C11 127.1(3) . . ?
N2 N3 C7 116.2(3) . . ?
N2 N3 C11 116.0(3) . . ?
C14 O1 Cd1 88.67(19) . . ?
C14 O2 Cd1 93.50(19) . . ?

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
C1 C2 C3 C4 -0.7(6) . . . . ?
C2 C1 N1 Cd1 -178.4(3) . . . . ?
C2 C1 N1 C5 0.4(5) . . . . ?
C2 C3 C4 C5 1.6(5) . . . . ?
C2 C3 C4 C6 -179.5(3) . . . . ?
C3 C4 C5 N1 -1.6(5) . . . . ?
C3 C4 C6 N2 10.8(5) . . . . ?
C3 C4 C6 O3 -168.6(4) . . . . ?
C4 C5 N1 Cd1 179.4(2) . . . . ?
C4 C5 N1 C1 0.6(5) . . . . ?
C4 C6 N2 N3 -177.3(3) . . . . ?
C5 C4 C6 N2 -170.2(3) . . . . ?
C5 C4 C6 O3 10.4(5) . . . . ?
C6 C4 C5 N1 179.4(3) . . . . ?
C6 N2 N3 C7 -115.3(4) . . . . ?
C6 N2 N3 C11 73.0(4) . . . . ?
C7 C8 C9 C9 -179.8(4) . . . 7 ?
C7 C8 C9 C10 1.2(5) . . . . ?
C7 C8 C13 C12 178.8(4) . . . 7 ?
C8 C7 N3 C11 -4.1(5) . . . . ?
C8 C7 N3 N2 -174.8(3) . . . . ?
C8 C9 C10 C11 2.8(6) . . . . ?
C8 C9 C10 C12 180.0(4) . . . . ?
C9 C8 C13 C12 -1.0(6) . . . 7 ?
C9 C9 C10 C11 -176.2(4) 7 . . . ?
C9 C9 C10 C12 1.0(6) 7 . . . ?
C9 C10 C11 N3 -6.9(5) . . . . ?
C9 C10 C11 O4 173.3(4) . . . . ?
C9 C10 C12 C13 0.0(7) . . . 7 ?
C10 C11 N3 C7 7.9(6) . . . . ?
C10 C11 N3 N2 178.6(3) . . . . ?
C11 C10 C12 C13 177.2(4) . . . 7 ?
C12 C10 C11 N3 175.9(4) . . . . ?
C12 C10 C11 O4 -3.9(7) . . . . ?
C13 C8 C9 C9 0.0(6) . . . 7 ?
C13 C8 C9 C10 -179.0(4) . . . . ?
C14 C15 C16 C17 171.6(3) . . . . ?
C14 C15 C20 C19 -171.0(4) . . . . ?
C15 C14 O1 Cd1 -175.4(3) . . . . ?
C15 C14 O2 Cd1 175.3(3) . . . . ?
C15 C16 C17 C18 -1.2(6) . . . . ?
C16 C15 C20 C19 4.6(6) . . . . ?
C16 C17 C18 C19 5.6(6) . . . . ?
C16 C17 C18 C21 -174.3(4) . . . . ?
C17 C18 C19 C20 -4.9(6) . . . . ?
C17 C18 C21 C21 169.8(5) . . . 7_475 ?
C18 C19 C20 C15 -0.1(6) . . . . ?
C19 C18 C21 C21 -10.1(8) . . . 7_475 ?
C20 C15 C16 C17 -3.9(6) . . . . ?
C21 C18 C19 C20 174.9(4) . . . . ?
N1 C1 C2 C3 -0.3(6) . . . . ?
N3 C7 C8 C9 -0.8(5) . . . . ?
N3 C7 C8 C13 179.4(4) . . . . ?
O1 C14 C15 C16 -18.6(5) . . . . ?
O1 C14 C15 C20 156.8(3) . . . . ?
O1 C14 O2 Cd1 -2.0(3) . . . . ?
O2 C14 C15 C16 163.9(3) . . . . ?
O2 C14 C15 C20 -20.6(5) . . . . ?
O2 C14 O1 Cd1 1.9(3) . . . . ?
O3 C6 N2 N3 2.1(5) . . . . ?
O4 C11 N3 C7 -172.4(4) . . . . ?
O4 C11 N3 N2 -1.7(6) . . . . ?
O5 C7 C8 C9 -179.2(4) . . . . ?
O5 C7 C8 C13 0.9(6) . . . . ?
O5 C7 N3 C11 174.4(4) . . . . ?
O5 C7 N3 N2 3.7(5) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_aa_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2214744'
loop_
_audit_author_name
_audit_author_address
'Shimin Zhang'
;Shanxi Normal University
China
;
_audit_update_record             
;
2022-10-23 deposited with the CCDC.	2022-11-30 downloaded from the CCDC.
;
_audit_creation_date             2022-10-23
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C40 H22 Cd N6 O10, 0.25[H2O]'
_chemical_formula_sum            'C40 H22 Cd N6 O10'
_chemical_formula_weight         859.03
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   17.3232(19)
_cell_length_b                   28.428(3)
_cell_length_c                   18.805(3)
_cell_angle_alpha                90
_cell_angle_beta                 112.765(3)
_cell_angle_gamma                90
_cell_volume                     8539.4(19)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9938
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      22.95
_cell_measurement_theta_min      2.31
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.571
_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            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.336
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             3456
_exptl_crystal_size_max          0.137
_exptl_crystal_size_mid          0.108
_exptl_crystal_size_min          0.04
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0896
_diffrn_reflns_av_unetI/netI     0.0884
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       37
_diffrn_reflns_limit_k_min       -38
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            63082
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.418
_diffrn_reflns_theta_min         2.163
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.993
_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                5738
_reflns_number_total             10679
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         1.969
_refine_diff_density_min         -1.000
_refine_diff_density_rms         0.131
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     514
_refine_ls_number_reflns         10679
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1398
_refine_ls_R_factor_gt           0.0792
_refine_ls_restrained_S_all      1.047
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1572P)²+4.2097P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2375
_refine_ls_wR_factor_ref         0.2693
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 N3(H3), N5(H5), C1(H1), C2(H2), C3(H3A), C5(H5A), C9(H9), C12(H12), C14(H14),
 C16(H16), C17(H17), C18(H18), C22(H22), C25(H25), C29(H29), C30(H30), C31(H31),
  C32(H32), C35(H35), C36(H36), C37(H37), C38(H38)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_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 0.06999(3) 0.12924(2) 0.40273(3) 0.0497(2) Uani 1 1 d . . . . .
O1 O 0.1027(3) 0.07914(15) 0.3249(3) 0.0640(12) Uani 1 1 d . . . . .
O2 O 0.3036(3) -0.11005(16) 0.5636(3) 0.0780(15) Uani 1 1 d . . . . .
O3 O 0.0303(3) 0.31585(15) 0.4709(3) 0.0771(15) Uani 1 1 d . . . . .
O4 O 0.1884(3) 0.41491(17) 0.4802(4) 0.0880(17) Uani 1 1 d . . . . .
O5 O 0.0329(3) 0.37100(14) 0.6147(3) 0.0611(12) Uani 1 1 d . . . . .
O6 O 0.1662(4) -0.05869(16) 0.4368(3) 0.0870(18) Uani 1 1 d . . . . .
O7 O 0.1819(3) 0.14181(14) 0.3552(3) 0.0540(11) Uani 1 1 d . . . . .
O8 O 0.0412(3) -0.16792(16) 0.4773(4) 0.0813(16) Uani 1 1 d . . . . .
O9 O 0.0304(3) 0.18132(15) 0.1648(3) 0.0649(12) Uani 1 1 d . . . . .
O10 O 0.0806(3) 0.11491(14) 0.1427(2) 0.0537(10) Uani 1 1 d . . . . .
N1 N 0.1370(3) 0.18587(14) 0.4926(3) 0.0440(11) Uani 1 1 d . . . . .
N2 N 0.0935(3) 0.06861(14) 0.4910(3) 0.0500(12) Uani 1 1 d . . . . .
N3 N 0.1439(4) -0.09614(15) 0.5322(3) 0.0571(14) Uani 1 1 d . . . . .
H3 H 0.124388 -0.094174 0.567726 0.068 Uiso 1 1 calc R U . . .
N4 N 0.1728(3) -0.13886(15) 0.5165(3) 0.0534(13) Uani 1 1 d . . . . .
N5 N 0.1458(3) 0.34917(16) 0.5575(3) 0.0618(15) Uani 1 1 d . . . . .
H5 H 0.196542 0.345617 0.589819 0.074 Uiso 1 1 calc R U . . .
N6 N 0.1077(3) 0.39316(15) 0.5445(3) 0.0527(13) Uani 1 1 d . . . . .
C1 C 0.2112(4) 0.1782(2) 0.5489(4) 0.0547(16) Uani 1 1 d . . . . .
H1 H 0.234872 0.148347 0.553975 0.066 Uiso 1 1 calc R U . . .
C2 C 0.2549(4) 0.2135(2) 0.6010(4) 0.0594(17) Uani 1 1 d . . . . .
H2 H 0.305984 0.206894 0.640797 0.071 Uiso 1 1 calc R U . . .
C3 C 0.2219(4) 0.25759(19) 0.5926(4) 0.0526(15) Uani 1 1 d . . . . .
H3A H 0.250958 0.281726 0.625446 0.063 Uiso 1 1 calc R U . . .
C4 C 0.1446(4) 0.26599(18) 0.5348(3) 0.0439(13) Uani 1 1 d . . . . .
C5 C 0.1045(4) 0.22922(18) 0.4855(3) 0.0430(13) Uani 1 1 d . . . . .
H5A H 0.052898 0.234987 0.445839 0.052 Uiso 1 1 calc R U . . .
C6 C 0.1012(4) 0.31267(19) 0.5181(4) 0.0542(16) Uani 1 1 d . . . . .
C7 C 0.0463(4) 0.40084(19) 0.5757(4) 0.0508(15) Uani 1 1 d . . . . .
C8 C 0.0033(4) 0.44675(18) 0.5573(4) 0.0504(15) Uani 1 1 d . . . . .
C9 C -0.0576(4) 0.4560(2) 0.5844(4) 0.0551(17) Uani 1 1 d . . . . .
H9 H -0.069175 0.434496 0.616289 0.066 Uiso 1 1 calc R U . . .
C10 C 0.0222(3) 0.47858(17) 0.5097(3) 0.0420(13) Uani 1 1 d . . . . .
C11 C 0.0859(4) 0.46986(18) 0.4820(4) 0.0493(15) Uani 1 1 d . . . . .
C12 C 0.1028(4) 0.5018(2) 0.4364(4) 0.0615(18) Uani 1 1 d . . . . .
H12 H 0.145011 0.495593 0.418596 0.074 Uiso 1 1 calc R U . . .
C13 C 0.1327(4) 0.4248(2) 0.5013(4) 0.0572(16) Uani 1 1 d . . . . .
C14 C 0.1118(4) 0.02639(18) 0.4723(4) 0.0507(15) Uani 1 1 d . . . . .
H14 H 0.115885 0.022677 0.424776 0.061 Uiso 1 1 calc R U . . .
C15 C 0.1252(4) -0.01234(17) 0.5195(3) 0.0455(14) Uani 1 1 d . . . . .
C16 C 0.1168(4) -0.00725(19) 0.5884(4) 0.0563(16) Uani 1 1 d . . . . .
H16 H 0.124743 -0.032736 0.621455 0.068 Uiso 1 1 calc R U . . .
C17 C 0.0964(5) 0.0363(2) 0.6079(4) 0.067(2) Uani 1 1 d . . . . .
H17 H 0.089545 0.040616 0.654083 0.081 Uiso 1 1 calc R U . . .
C18 C 0.0864(4) 0.0732(2) 0.5584(4) 0.0610(18) Uani 1 1 d . . . . .
H18 H 0.074150 0.102743 0.572679 0.073 Uiso 1 1 calc R U . . .
C19 C 0.1468(4) -0.05734(19) 0.4907(4) 0.0555(16) Uani 1 1 d . . . . .
C20 C 0.1131(4) -0.1745(2) 0.4892(4) 0.0578(17) Uani 1 1 d . . . . .
C21 C 0.1471(4) -0.22198(19) 0.4814(4) 0.0516(15) Uani 1 1 d . . . . .
C22 C 0.0951(4) -0.2584(2) 0.4565(5) 0.0636(19) Uani 1 1 d . . . . .
H22 H 0.038141 -0.254162 0.444137 0.076 Uiso 1 1 calc R U . . .
C23 C 0.2344(3) -0.22751(17) 0.5032(3) 0.0411(13) Uani 1 1 d . . . . .
C24 C 0.2912(4) -0.19016(18) 0.5304(4) 0.0521(15) Uani 1 1 d . . . . .
C25 C 0.3744(4) -0.1963(2) 0.5512(4) 0.0656(19) Uani 1 1 d . . . . .
H25 H 0.411181 -0.171203 0.570371 0.079 Uiso 1 1 calc R U . . .
C26 C 0.2589(4) -0.1428(2) 0.5393(4) 0.0563(17) Uani 1 1 d . . . . .
C27 C 0.1639(4) 0.1018(2) 0.3239(3) 0.0498(15) Uani 1 1 d . . . . .
C28 C 0.2206(4) 0.0785(2) 0.2903(4) 0.0505(15) Uani 1 1 d . . . . .
C29 C 0.2373(5) 0.0313(2) 0.3067(4) 0.0651(18) Uani 1 1 d . . . . .
H29 H 0.210032 0.015081 0.333113 0.078 Uiso 1 1 calc R U . . .
C30 C 0.2937(6) 0.0083(3) 0.2845(5) 0.095(3) Uani 1 1 d . . . . .
H30 H 0.303403 -0.023590 0.295005 0.114 Uiso 1 1 calc R U . . .
C31 C 0.3360(6) 0.0318(3) 0.2470(5) 0.091(3) Uani 1 1 d . . . . .
H31 H 0.377107 0.016680 0.235107 0.110 Uiso 1 1 calc R U . . .
C32 C 0.3167(5) 0.0779(3) 0.2274(4) 0.074(2) Uani 1 1 d . . . . .
H32 H 0.341586 0.092612 0.197428 0.089 Uiso 1 1 calc R U . . .
C33 C 0.2618(4) 0.1042(2) 0.2497(3) 0.0552(16) Uani 1 1 d . . . . .
C34 C 0.2509(4) 0.1549(2) 0.2298(3) 0.0517(15) Uani 1 1 d . . . . .
C35 C 0.3256(5) 0.1804(3) 0.2461(4) 0.0697(19) Uani 1 1 d . . . . .
H35 H 0.376794 0.164939 0.267154 0.084 Uiso 1 1 calc R U . . .
C36 C 0.3235(5) 0.2279(3) 0.2310(5) 0.082(2) Uani 1 1 d . . . . .
H36 H 0.373534 0.244298 0.243843 0.099 Uiso 1 1 calc R U . . .
C37 C 0.2522(6) 0.2507(3) 0.1989(5) 0.086(2) Uani 1 1 d . . . . .
H37 H 0.252294 0.282587 0.187879 0.103 Uiso 1 1 calc R U . . .
C38 C 0.1754(4) 0.2268(2) 0.1811(4) 0.0605(17) Uani 1 1 d . . . . .
H38 H 0.124919 0.242920 0.160295 0.073 Uiso 1 1 calc R U . . .
C39 C 0.1765(4) 0.1792(2) 0.1950(3) 0.0478(14) Uani 1 1 d . . . . .
C40 C 0.0912(4) 0.1566(2) 0.1666(3) 0.0528(15) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cd1 O1 2.266(5) . ?
Cd1 O7 2.455(4) . ?
Cd1 O9 2.263(4) 2 ?
Cd1 O10 2.444(4) 2 ?
Cd1 N1 2.297(4) . ?
Cd1 N2 2.317(4) . ?
Cd1 C27 2.705(6) . ?
Cd1 C40 2.699(7) 2 ?
O1 C27 1.247(7) . ?
O2 C26 1.184(8) . ?
O3 C6 1.209(7) . ?
O4 C13 1.211(8) . ?
O5 C7 1.201(7) . ?
O6 C19 1.187(8) . ?
O7 C27 1.262(7) . ?
O8 C20 1.192(7) . ?
O9 C40 1.256(7) . ?
O10 C40 1.254(7) . ?
N1 C1 1.330(7) . ?
N1 C5 1.340(6) . ?
N2 C14 1.323(7) . ?
N2 C18 1.327(8) . ?
N3 H3 0.8600 . ?
N3 N4 1.388(6) . ?
N3 C19 1.362(8) . ?
N4 C20 1.397(8) . ?
N4 C26 1.387(8) . ?
N5 H5 0.8600 . ?
N5 N6 1.390(6) . ?
N5 C6 1.334(7) . ?
N6 C7 1.417(8) . ?
N6 C13 1.387(9) . ?
C1 H1 0.9300 . ?
C1 C2 1.403(8) . ?
C2 H2 0.9300 . ?
C2 C3 1.362(8) . ?
C3 H3A 0.9300 . ?
C3 C4 1.380(8) . ?
C4 C5 1.392(7) . ?
C4 C6 1.497(7) . ?
C5 H5A 0.9300 . ?
C7 C8 1.475(7) . ?
C8 C9 1.364(8) . ?
C8 C10 1.398(8) . ?
C9 H9 0.9300 . ?
C9 C12 1.404(8) 5_566 ?
C10 C10 1.411(9) 5_566 ?
C10 C11 1.413(8) . ?
C11 C12 1.357(9) . ?
C11 C13 1.485(7) . ?
C12 H12 0.9300 . ?
C14 H14 0.9300 . ?
C14 C15 1.377(8) . ?
C15 C16 1.364(8) . ?
C15 C19 1.492(8) . ?
C16 H16 0.9300 . ?
C16 C17 1.376(8) . ?
C17 H17 0.9300 . ?
C17 C18 1.367(9) . ?
C18 H18 0.9300 . ?
C20 C21 1.502(8) . ?
C21 C22 1.334(8) . ?
C21 C23 1.414(8) . ?
C22 H22 0.9300 . ?
C22 C25 1.420(8) 7_546 ?
C23 C23 1.412(10) 7_546 ?
C23 C24 1.402(8) . ?
C24 C25 1.352(9) . ?
C24 C26 1.493(8) . ?
C25 H25 0.9300 . ?
C27 C28 1.511(9) . ?
C28 C29 1.381(8) . ?
C28 C33 1.432(9) . ?
C29 H29 0.9300 . ?
C29 C30 1.368(11) . ?
C30 H30 0.9300 . ?
C30 C31 1.373(14) . ?
C31 H31 0.9300 . ?
C31 C32 1.367(11) . ?
C32 H32 0.9300 . ?
C32 C33 1.395(10) . ?
C33 C34 1.483(9) . ?
C34 C35 1.408(9) . ?
C34 C39 1.384(8) . ?
C35 H35 0.9300 . ?
C35 C36 1.380(11) . ?
C36 H36 0.9300 . ?
C36 C37 1.315(12) . ?
C37 H37 0.9300 . ?
C37 C38 1.414(11) . ?
C38 H38 0.9300 . ?
C38 C39 1.376(8) . ?
C39 C40 1.507(9) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Cd1 O7 54.98(14) . . ?
O1 Cd1 O10 99.75(15) . 2 ?
O1 Cd1 N1 137.24(16) . . ?
O1 Cd1 N2 88.66(17) . . ?
O1 Cd1 C27 27.27(16) . . ?
O1 Cd1 C40 109.84(18) . 2 ?
O7 Cd1 C27 27.78(15) . . ?
O7 Cd1 C40 126.69(17) . 2 ?
O9 Cd1 O1 112.26(18) 2 . ?
O9 Cd1 O7 104.14(16) 2 . ?
O9 Cd1 O10 55.13(14) 2 2 ?
O9 Cd1 N1 90.81(17) 2 . ?
O9 Cd1 N2 140.58(18) 2 . ?
O9 Cd1 C27 112.05(17) 2 . ?
O9 Cd1 C40 27.58(16) 2 2 ?
O10 Cd1 O7 141.55(14) 2 . ?
O10 Cd1 C27 123.16(16) 2 . ?
O10 Cd1 C40 27.67(15) 2 2 ?
N1 Cd1 O7 85.43(15) . . ?
N1 Cd1 O10 122.76(15) . 2 ?
N1 Cd1 N2 95.49(17) . . ?
N1 Cd1 C27 111.41(18) . . ?
N1 Cd1 C40 106.72(17) . 2 ?
N2 Cd1 O7 115.12(17) . . ?
N2 Cd1 O10 89.68(16) . 2 ?
N2 Cd1 C27 101.67(18) . . ?
N2 Cd1 C40 114.98(19) . 2 ?
C40 Cd1 C27 123.18(18) 2 . ?
C27 O1 Cd1 96.3(4) . . ?
C27 O7 Cd1 87.2(4) . . ?
C40 O9 Cd1 95.9(4) . 2 ?
C40 O10 Cd1 87.5(4) . 2 ?
C1 N1 Cd1 121.9(4) . . ?
C1 N1 C5 118.1(5) . . ?
C5 N1 Cd1 119.8(4) . . ?
C14 N2 Cd1 118.6(4) . . ?
C14 N2 C18 117.6(5) . . ?
C18 N2 Cd1 123.7(4) . . ?
N4 N3 H3 120.3 . . ?
C19 N3 H3 120.3 . . ?
C19 N3 N4 119.4(5) . . ?
N3 N4 C20 115.9(5) . . ?
C26 N4 N3 115.9(5) . . ?
C26 N4 C20 127.6(5) . . ?
N6 N5 H5 121.0 . . ?
C6 N5 H5 121.0 . . ?
C6 N5 N6 118.0(5) . . ?
N5 N6 C7 116.6(5) . . ?
C13 N6 N5 116.8(5) . . ?
C13 N6 C7 126.6(5) . . ?
N1 C1 H1 118.9 . . ?
N1 C1 C2 122.2(5) . . ?
C2 C1 H1 118.9 . . ?
C1 C2 H2 120.4 . . ?
C3 C2 C1 119.3(6) . . ?
C3 C2 H2 120.4 . . ?
C2 C3 H3A 120.4 . . ?
C2 C3 C4 119.1(6) . . ?
C4 C3 H3A 120.4 . . ?
C3 C4 C5 118.5(5) . . ?
C3 C4 C6 125.0(5) . . ?
C5 C4 C6 116.4(5) . . ?
N1 C5 C4 122.8(5) . . ?
N1 C5 H5A 118.6 . . ?
C4 C5 H5A 118.6 . . ?
O3 C6 N5 123.7(5) . . ?
O3 C6 C4 120.4(5) . . ?
N5 C6 C4 115.9(5) . . ?
O5 C7 N6 119.8(5) . . ?
O5 C7 C8 124.7(6) . . ?
N6 C7 C8 115.5(5) . . ?
C9 C8 C7 118.4(6) . . ?
C9 C8 C10 121.4(5) . . ?
C10 C8 C7 120.0(6) . . ?
C8 C9 H9 120.3 . . ?
C8 C9 C12 119.3(6) . 5_566 ?
C12 C9 H9 120.3 5_566 . ?
C8 C10 C10 119.0(7) . 5_566 ?
C8 C10 C11 122.2(5) . . ?
C10 C10 C11 118.8(6) 5_566 . ?
C10 C11 C13 119.4(5) . . ?
C12 C11 C10 120.5(5) . . ?
C12 C11 C13 120.1(6) . . ?
C9 C12 H12 119.5 5_566 . ?
C11 C12 C9 120.9(6) . 5_566 ?
C11 C12 H12 119.5 . . ?
O4 C13 N6 120.7(6) . . ?
O4 C13 C11 123.2(6) . . ?
N6 C13 C11 116.0(5) . . ?
N2 C14 H14 118.2 . . ?
N2 C14 C15 123.5(6) . . ?
C15 C14 H14 118.2 . . ?
C14 C15 C19 117.1(5) . . ?
C16 C15 C14 118.3(5) . . ?
C16 C15 C19 124.7(5) . . ?
C15 C16 H16 120.6 . . ?
C15 C16 C17 118.7(5) . . ?
C17 C16 H16 120.6 . . ?
C16 C17 H17 120.4 . . ?
C18 C17 C16 119.2(6) . . ?
C18 C17 H17 120.4 . . ?
N2 C18 C17 122.6(5) . . ?
N2 C18 H18 118.7 . . ?
C17 C18 H18 118.7 . . ?
O6 C19 N3 123.2(5) . . ?
O6 C19 C15 122.1(6) . . ?
N3 C19 C15 114.6(6) . . ?
O8 C20 N4 121.7(5) . . ?
O8 C20 C21 123.0(6) . . ?
N4 C20 C21 115.2(6) . . ?
C22 C21 C20 119.6(6) . . ?
C22 C21 C23 121.1(5) . . ?
C23 C21 C20 119.2(5) . . ?
C21 C22 H22 119.6 . . ?
C21 C22 C25 120.9(6) . 7_546 ?
C25 C22 H22 119.6 7_546 . ?
C23 C23 C21 118.5(6) 7_546 . ?
C24 C23 C21 122.8(5) . . ?
C24 C23 C23 118.7(6) . 7_546 ?
C23 C24 C26 119.0(5) . . ?
C25 C24 C23 121.8(5) . . ?
C25 C24 C26 119.2(5) . . ?
C22 C25 H25 120.5 7_546 . ?
C24 C25 C22 118.9(5) . 7_546 ?
C24 C25 H25 120.5 . . ?
O2 C26 N4 121.4(6) . . ?
O2 C26 C24 122.3(6) . . ?
N4 C26 C24 116.2(5) . . ?
O1 C27 Cd1 56.4(3) . . ?
O1 C27 O7 121.2(6) . . ?
O1 C27 C28 118.2(5) . . ?
O7 C27 Cd1 65.1(3) . . ?
O7 C27 C28 120.4(6) . . ?
C28 C27 Cd1 168.9(4) . . ?
C29 C28 C27 116.6(6) . . ?
C29 C28 C33 120.6(6) . . ?
C33 C28 C27 122.6(5) . . ?
C28 C29 H29 119.7 . . ?
C30 C29 C28 120.6(8) . . ?
C30 C29 H29 119.7 . . ?
C29 C30 H30 119.6 . . ?
C29 C30 C31 120.7(8) . . ?
C31 C30 H30 119.6 . . ?
C30 C31 H31 120.6 . . ?
C32 C31 C30 118.8(8) . . ?
C32 C31 H31 120.6 . . ?
C31 C32 H32 118.1 . . ?
C31 C32 C33 123.8(8) . . ?
C33 C32 H32 118.1 . . ?
C28 C33 C34 126.1(6) . . ?
C32 C33 C28 115.3(6) . . ?
C32 C33 C34 118.7(6) . . ?
C35 C34 C33 115.4(6) . . ?
C39 C34 C33 127.5(6) . . ?
C39 C34 C35 117.1(6) . . ?
C34 C35 H35 119.7 . . ?
C36 C35 C34 120.7(7) . . ?
C36 C35 H35 119.7 . . ?
C35 C36 H36 119.3 . . ?
C37 C36 C35 121.5(7) . . ?
C37 C36 H36 119.3 . . ?
C36 C37 H37 119.9 . . ?
C36 C37 C38 120.1(7) . . ?
C38 C37 H37 119.9 . . ?
C37 C38 H38 120.5 . . ?
C39 C38 C37 119.1(7) . . ?
C39 C38 H38 120.5 . . ?
C34 C39 C40 124.1(5) . . ?
C38 C39 C34 121.5(6) . . ?
C38 C39 C40 114.4(6) . . ?
O9 C40 Cd1 56.5(3) . 2 ?
O9 C40 C39 117.9(5) . . ?
O10 C40 Cd1 64.8(3) . 2 ?
O10 C40 O9 120.9(6) . . ?
O10 C40 C39 121.2(5) . . ?
C39 C40 Cd1 169.5(4) . 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 O1 C27 O7 -6.0(6) . . . . ?
Cd1 O1 C27 C28 168.7(4) . . . . ?
Cd1 O7 C27 O1 5.5(6) . . . . ?
Cd1 O7 C27 C28 -169.1(5) . . . . ?
Cd1 O9 C40 O10 -7.6(6) 2 . . . ?
Cd1 O9 C40 C39 169.7(4) 2 . . . ?
Cd1 O10 C40 O9 7.0(6) 2 . . . ?
Cd1 O10 C40 C39 -170.2(5) 2 . . . ?
Cd1 N1 C1 C2 175.8(5) . . . . ?
Cd1 N1 C5 C4 -175.6(4) . . . . ?
Cd1 N2 C14 C15 -178.6(5) . . . . ?
Cd1 N2 C18 C17 176.6(5) . . . . ?
Cd1 C27 C28 C29 19(3) . . . . ?
Cd1 C27 C28 C33 -155.7(19) . . . . ?
O1 C27 C28 C29 -39.2(8) . . . . ?
O1 C27 C28 C33 146.6(6) . . . . ?
O5 C7 C8 C9 -1.9(10) . . . . ?
O5 C7 C8 C10 -178.4(6) . . . . ?
O7 C27 C28 C29 135.6(6) . . . . ?
O7 C27 C28 C33 -38.7(9) . . . . ?
O8 C20 C21 C22 3.4(11) . . . . ?
O8 C20 C21 C23 -174.4(7) . . . . ?
N1 C1 C2 C3 -1.9(10) . . . . ?
N2 C14 C15 C16 1.9(10) . . . . ?
N2 C14 C15 C19 -179.0(6) . . . . ?
N3 N4 C20 O8 2.8(10) . . . . ?
N3 N4 C20 C21 -173.1(6) . . . . ?
N3 N4 C26 O2 -7.2(10) . . . . ?
N3 N4 C26 C24 173.7(5) . . . . ?
N4 N3 C19 O6 6.7(11) . . . . ?
N4 N3 C19 C15 -172.0(5) . . . . ?
N4 C20 C21 C22 179.3(7) . . . . ?
N4 C20 C21 C23 1.5(9) . . . . ?
N5 N6 C7 O5 4.1(8) . . . . ?
N5 N6 C7 C8 -176.6(5) . . . . ?
N5 N6 C13 O4 -4.2(10) . . . . ?
N5 N6 C13 C11 174.5(5) . . . . ?
N6 N5 C6 O3 1.5(11) . . . . ?
N6 N5 C6 C4 -179.2(5) . . . . ?
N6 C7 C8 C9 178.8(6) . . . . ?
N6 C7 C8 C10 2.3(8) . . . . ?
C1 N1 C5 C4 -0.7(9) . . . . ?
C1 C2 C3 C4 2.4(10) . . . . ?
C2 C3 C4 C5 -2.1(9) . . . . ?
C2 C3 C4 C6 -179.1(6) . . . . ?
C3 C4 C5 N1 1.3(9) . . . . ?
C3 C4 C6 O3 -173.3(7) . . . . ?
C3 C4 C6 N5 7.5(10) . . . . ?
C5 N1 C1 C2 1.0(9) . . . . ?
C5 C4 C6 O3 9.7(10) . . . . ?
C5 C4 C6 N5 -169.6(6) . . . . ?
C6 N5 N6 C7 73.2(7) . . . . ?
C6 N5 N6 C13 -105.7(7) . . . . ?
C6 C4 C5 N1 178.5(5) . . . . ?
C7 N6 C13 O4 177.1(6) . . . . ?
C7 N6 C13 C11 -4.2(9) . . . . ?
C7 C8 C9 C12 -176.1(6) . . . 5_566 ?
C7 C8 C10 C10 177.3(6) . . . 5_566 ?
C7 C8 C10 C11 -4.4(9) . . . . ?
C8 C10 C11 C12 -179.4(6) . . . . ?
C8 C10 C11 C13 2.3(9) . . . . ?
C9 C8 C10 C10 0.9(10) . . . 5_566 ?
C9 C8 C10 C11 179.2(6) . . . . ?
C10 C8 C9 C12 0.4(10) . . . 5_566 ?
C10 C10 C11 C12 -1.2(10) 5_566 . . . ?
C10 C10 C11 C13 -179.5(6) 5_566 . . . ?
C10 C11 C12 C9 -0.1(10) . . . 5_566 ?
C10 C11 C13 O4 -179.4(7) . . . . ?
C10 C11 C13 N6 1.9(9) . . . . ?
C12 C11 C13 O4 2.3(11) . . . . ?
C12 C11 C13 N6 -176.4(6) . . . . ?
C13 N6 C7 O5 -177.2(6) . . . . ?
C13 N6 C7 C8 2.2(9) . . . . ?
C13 C11 C12 C9 178.2(6) . . . 5_566 ?
C14 N2 C18 C17 -0.7(10) . . . . ?
C14 C15 C16 C17 -0.7(10) . . . . ?
C14 C15 C19 O6 13.0(10) . . . . ?
C14 C15 C19 N3 -168.2(6) . . . . ?
C15 C16 C17 C18 -1.0(11) . . . . ?
C16 C15 C19 O6 -167.9(7) . . . . ?
C16 C15 C19 N3 10.9(10) . . . . ?
C16 C17 C18 N2 1.7(11) . . . . ?
C18 N2 C14 C15 -1.2(10) . . . . ?
C19 N3 N4 C20 -116.4(7) . . . . ?
C19 N3 N4 C26 71.7(8) . . . . ?
C19 C15 C16 C17 -179.8(7) . . . . ?
C20 N4 C26 O2 -177.9(7) . . . . ?
C20 N4 C26 C24 2.9(10) . . . . ?
C20 C21 C22 C25 -179.9(7) . . . 7_546 ?
C20 C21 C23 C23 179.0(7) . . . 7_546 ?
C20 C21 C23 C24 -1.5(9) . . . . ?
C21 C23 C24 C25 179.7(6) . . . . ?
C21 C23 C24 C26 2.1(9) . . . . ?
C22 C21 C23 C23 1.2(11) . . . 7_546 ?
C22 C21 C23 C24 -179.3(7) . . . . ?
C23 C21 C22 C25 -2.1(11) . . . 7_546 ?
C23 C23 C24 C25 -0.8(11) 7_546 . . . ?
C23 C23 C24 C26 -178.5(7) 7_546 . . . ?
C23 C24 C25 C22 1.6(11) . . . 7_546 ?
C23 C24 C26 O2 178.3(6) . . . . ?
C23 C24 C26 N4 -2.6(9) . . . . ?
C25 C24 C26 O2 0.5(11) . . . . ?
C25 C24 C26 N4 179.7(6) . . . . ?
C26 N4 C20 O8 173.6(7) . . . . ?
C26 N4 C20 C21 -2.4(10) . . . . ?
C26 C24 C25 C22 179.3(7) . . . 7_546 ?
C27 C28 C29 C30 -174.2(7) . . . . ?
C27 C28 C33 C32 175.5(6) . . . . ?
C27 C28 C33 C34 -4.7(9) . . . . ?
C28 C29 C30 C31 1.4(13) . . . . ?
C28 C33 C34 C35 133.1(7) . . . . ?
C28 C33 C34 C39 -49.4(9) . . . . ?
C29 C28 C33 C32 1.4(9) . . . . ?
C29 C28 C33 C34 -178.7(6) . . . . ?
C29 C30 C31 C32 -4.5(14) . . . . ?
C30 C31 C32 C33 6.4(13) . . . . ?
C31 C32 C33 C28 -4.8(11) . . . . ?
C31 C32 C33 C34 175.3(7) . . . . ?
C32 C33 C34 C35 -47.0(8) . . . . ?
C32 C33 C34 C39 130.5(7) . . . . ?
C33 C28 C29 C30 0.1(11) . . . . ?
C33 C34 C35 C36 -179.2(7) . . . . ?
C33 C34 C39 C38 178.8(6) . . . . ?
C33 C34 C39 C40 -3.6(10) . . . . ?
C34 C35 C36 C37 -2.2(13) . . . . ?
C34 C39 C40 Cd1 -153(2) . . . 2 ?
C34 C39 C40 O9 152.4(6) . . . . ?
C34 C39 C40 O10 -30.4(9) . . . . ?
C35 C34 C39 C38 -3.8(9) . . . . ?
C35 C34 C39 C40 173.8(6) . . . . ?
C35 C36 C37 C38 1.9(14) . . . . ?
C36 C37 C38 C39 -2.6(12) . . . . ?
C37 C38 C39 C34 3.6(10) . . . . ?
C37 C38 C39 C40 -174.2(6) . . . . ?
C38 C39 C40 Cd1 25(3) . . . 2 ?
C38 C39 C40 O9 -29.9(8) . . . . ?
C38 C39 C40 O10 147.4(6) . . . . ?
C39 C34 C35 C36 3.1(10) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.772 -0.139 0.250 617.0 4.8 '0.5 H2O'
2 -0.572 0.139 0.750 617.0 5.4 '0.5 H2O'
3 0.277 0.361 0.250 617.0 4.8 '0.5 H2O'
4 -0.190 0.639 0.750 617.0 5.4 '0.5 H2O'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
