# Supplementary Information (SI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# 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_221105g_sq
_database_code_depnum_ccdc_archive 'CCDC 2363067'
loop_
_audit_author_name
_audit_author_address
'Suna Wang'
;Liaocheng University
China
;
_audit_update_record             
;
2024-06-16 deposited with the CCDC.	2024-09-16 downloaded from the CCDC.
;
_audit_creation_date             2024-06-16
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C34 H31 Cd N9 O7'
_chemical_formula_sum            'C34 H31 Cd N9 O7'
_chemical_formula_weight         790.08
_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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   10.1521(11)
_cell_length_b                   13.6394(13)
_cell_length_c                   15.1144(14)
_cell_angle_alpha                103.171(3)
_cell_angle_beta                 99.798(2)
_cell_angle_gamma                101.474(3)
_cell_volume                     1945.5(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    6735
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.698
_cell_measurement_theta_min      2.397
_shelx_estimated_absorpt_T_max   0.930
_shelx_estimated_absorpt_T_min   0.881
_exptl_absorpt_coefficient_mu    0.616
_exptl_absorpt_correction_T_max  0.930
_exptl_absorpt_correction_T_min  0.881
_exptl_absorpt_correction_type   MULTI-SCAN
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            WHITE
_exptl_crystal_density_diffrn    1.349
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             804
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0380
_diffrn_reflns_av_unetI/netI     0.0564
_diffrn_reflns_Laue_measured_fraction_full 0.982
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            9703
_diffrn_reflns_point_group_measured_fraction_full 0.982
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_theta_full        25.020
_diffrn_reflns_theta_max         25.020
_diffrn_reflns_theta_min         2.101
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_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                   'sealed tube'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5703
_reflns_number_total             6735
_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 v6.02A (Bruker, 2001)'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'SAINT v6.02A (Bruker, 2001)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXL-2018/3 (Sheldrick, 2018)'
_refine_diff_density_max         1.497
_refine_diff_density_min         -1.609
_refine_diff_density_rms         0.111
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.090
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     464
_refine_ls_number_reflns         6735
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0617
_refine_ls_R_factor_gt           0.0532
_refine_ls_restrained_S_all      1.090
_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)+(0.0927P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1444
_refine_ls_wR_factor_ref         0.1501
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2.a Secondary CH2 refined with riding coordinates:
 C29(H29A,H29B), C32(H32A,H32B), C19(H19A,H19B), C9(H9A,H9B)
2.b Aromatic/amide H refined with riding coordinates:
 C30(H30), C31(H31), C34(H34), C33(H33), C18(H18), C17(H17), C7(H7A), C5(H5),
 C3(H3), C11(H11), C12(H12), C14(H14), C15(H15)
2.c Idealised Me refined as rotating group:
 C27(H27A,H27B,H27C), C28(H28A,H28B,H28C), C26(H26A,H26B,H26C)
2.d Idealised tetrahedral OH refined as rotating group:
 O7(H7)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd 0.89693(3) 0.82707(2) 0.80203(2) 0.02719(13) Uani 1 1 d . . . . .
O1 O 0.6370(4) 0.8259(3) 0.7711(3) 0.0511(10) Uani 1 1 d . . . . .
O2 O 0.7960(3) 0.9491(3) 0.8754(3) 0.0469(9) Uani 1 1 d . . . . .
O3 O 0.1437(3) 0.8190(3) 0.7865(3) 0.0424(9) Uani 1 1 d . . . . .
O4 O 0.0917(3) 0.9664(2) 0.8383(2) 0.0336(7) Uani 1 1 d . . . . .
O5 O 0.4550(4) 1.2780(3) 1.0303(2) 0.0410(8) Uani 1 1 d . . . . .
O6 O 0.1443(5) 1.5495(3) 0.8231(3) 0.0611(11) Uani 1 1 d . . . . .
O7 O 0.3137(4) 1.5418(3) 0.7494(3) 0.0560(10) Uani 1 1 d . . . . .
H7 H 0.276456 1.578218 0.722312 0.084 Uiso 1 1 calc R U . . .
N1 N 0.8036(4) 0.6479(3) 0.7491(3) 0.0381(10) Uani 1 1 d . . . . .
N2 N 0.6325(5) 0.5009(3) 0.6941(4) 0.0508(12) Uani 1 1 d . . . . .
N3 N 0.7548(4) 0.4832(3) 0.6770(3) 0.0369(9) Uani 1 1 d . . . . .
N4 N 0.9226(5) 0.2789(3) 0.9550(3) 0.0405(10) Uani 1 1 d . . . . .
N5 N 1.0266(4) 0.2061(3) 1.0558(2) 0.0322(9) Uani 1 1 d . . . . .
N6 N 0.9564(4) 0.1933(3) 0.9092(3) 0.0298(8) Uani 1 1 d . . . . .
N7 N 1.1650(4) 0.2261(3) 0.5083(3) 0.0358(9) Uani 1 1 d . . . . .
N8 N 1.0828(5) 0.1282(4) 0.4838(3) 0.0554(13) Uani 1 1 d . . . . .
N9 N 1.1324(4) 0.1745(3) 0.3576(3) 0.0398(10) Uani 1 1 d . . . . .
C30 C 0.9677(6) 0.2843(4) 1.0432(3) 0.0401(12) Uani 1 1 d . . . . .
H30 H 0.959913 0.336645 1.092221 0.048 Uiso 1 1 calc R U . . .
C31 C 1.0176(5) 0.1507(4) 0.9705(3) 0.0294(10) Uani 1 1 d . . . . .
H31 H 1.049116 0.090887 0.955231 0.035 Uiso 1 1 calc R U . . .
C29 C 0.9064(5) 0.1491(4) 0.8078(3) 0.0318(10) Uani 1 1 d . . . . .
H29A H 0.806960 0.123297 0.794274 0.038 Uiso 1 1 calc R U . . .
H29B H 0.944838 0.090081 0.788790 0.038 Uiso 1 1 calc R U . . .
C22 C 0.9410(5) 0.2233(3) 0.7490(3) 0.0282(10) Uani 1 1 d . . . . .
C23 C 1.0605(5) 0.2275(3) 0.7136(3) 0.0298(10) Uani 1 1 d . . . . .
C24 C 1.0836(5) 0.2859(3) 0.6503(3) 0.0322(10) Uani 1 1 d . . . . .
C25 C 0.9867(6) 0.3407(3) 0.6226(3) 0.0358(11) Uani 1 1 d . . . . .
C20 C 0.8676(5) 0.3346(4) 0.6575(3) 0.0355(11) Uani 1 1 d . . . . .
C27 C 0.7224(6) 0.2815(5) 0.7657(4) 0.0496(14) Uani 1 1 d . . . . .
H27A H 0.639969 0.244310 0.719067 0.074 Uiso 1 1 calc R U . . .
H27B H 0.718813 0.352392 0.788659 0.074 Uiso 1 1 calc R U . . .
H27C H 0.729590 0.249710 0.816189 0.074 Uiso 1 1 calc R U . . .
C28 C 1.1642(5) 0.1701(4) 0.7434(4) 0.0408(12) Uani 1 1 d . . . . .
H28A H 1.250579 0.218835 0.775237 0.061 Uiso 1 1 calc R U . . .
H28B H 1.176783 0.123080 0.689412 0.061 Uiso 1 1 calc R U . . .
H28C H 1.131608 0.131511 0.784467 0.061 Uiso 1 1 calc R U . . .
C26 C 1.0135(6) 0.4045(4) 0.5544(4) 0.0476(14) Uani 1 1 d . . . . .
H26A H 1.111122 0.429801 0.562143 0.071 Uiso 1 1 calc R U . . .
H26B H 0.971990 0.462146 0.566041 0.071 Uiso 1 1 calc R U . . .
H26C H 0.974263 0.361710 0.491781 0.071 Uiso 1 1 calc R U . . .
C32 C 1.2084(5) 0.2874(4) 0.6078(3) 0.0362(11) Uani 1 1 d . . . . .
H32A H 1.253995 0.358544 0.612331 0.043 Uiso 1 1 calc R U . . .
H32B H 1.273256 0.258103 0.641827 0.043 Uiso 1 1 calc R U . . .
C34 C 1.0683(6) 0.1014(5) 0.3931(4) 0.0542(15) Uani 1 1 d . . . . .
H34 H 1.017166 0.036280 0.355733 0.065 Uiso 1 1 calc R U . . .
C33 C 1.1937(5) 0.2520(4) 0.4334(3) 0.0371(11) Uani 1 1 d . . . . .
H33 H 1.248768 0.315415 0.433706 0.044 Uiso 1 1 calc R U . . .
C19 C 0.7564(6) 0.3812(4) 0.6193(3) 0.0390(12) Uani 1 1 d . . . . .
H19A H 0.766606 0.387873 0.558181 0.047 Uiso 1 1 calc R U . . .
H19B H 0.667795 0.333441 0.611185 0.047 Uiso 1 1 calc R U . . .
C18 C 0.8529(5) 0.5707(4) 0.7098(4) 0.0408(12) Uani 1 1 d . . . . .
H18 H 0.944441 0.576886 0.705726 0.049 Uiso 1 1 calc R U . . .
C17 C 0.6686(6) 0.6008(4) 0.7384(4) 0.0459(13) Uani 1 1 d . . . . .
H17 H 0.606415 0.636293 0.760588 0.055 Uiso 1 1 calc R U . . .
C1 C 0.6728(4) 0.9104(4) 0.8327(3) 0.0307(10) Uani 1 1 d . . . . .
C2 C 0.5677(5) 0.9678(3) 0.8588(3) 0.0292(10) Uani 1 1 d . . . . .
C7 C 0.4277(5) 0.9199(4) 0.8270(3) 0.0289(10) Uani 1 1 d . . . . .
H7A H 0.399610 0.852753 0.787495 0.035 Uiso 1 1 calc R U . . .
C6 C 0.3296(4) 0.9707(3) 0.8535(3) 0.0269(9) Uani 1 1 d . . . . .
C5 C 0.3738(5) 1.0723(3) 0.9116(3) 0.0287(10) Uani 1 1 d . . . . .
H5 H 0.308413 1.107436 0.928556 0.034 Uiso 1 1 calc R U . . .
C4 C 0.5116(5) 1.1214(3) 0.9441(3) 0.0285(10) Uani 1 1 d . . . . .
C3 C 0.6085(5) 1.0690(4) 0.9188(3) 0.0329(10) Uani 1 1 d . . . . .
H3 H 0.701912 1.101111 0.941809 0.040 Uiso 1 1 calc R U . . .
C9 C 0.5636(5) 1.2280(4) 1.0124(3) 0.0391(11) Uani 1 1 d . . . . .
H9A H 0.613361 1.221672 1.070738 0.047 Uiso 1 1 calc R U . . .
H9B H 0.627995 1.271389 0.987994 0.047 Uiso 1 1 calc R U . . .
C10 C 0.4112(5) 1.3340(3) 0.9729(3) 0.0348(11) Uani 1 1 d . . . . .
C11 C 0.4731(5) 1.3600(4) 0.9036(4) 0.0419(12) Uani 1 1 d . . . . .
H11 H 0.549947 1.336501 0.891751 0.050 Uiso 1 1 calc R U . . .
C12 C 0.4204(5) 1.4210(4) 0.8520(4) 0.0398(12) Uani 1 1 d . . . . .
H12 H 0.463588 1.439048 0.806422 0.048 Uiso 1 1 calc R U . . .
C13 C 0.3056(5) 1.4553(4) 0.8668(4) 0.0373(11) Uani 1 1 d . . . . .
C14 C 0.2428(6) 1.4277(4) 0.9361(4) 0.0438(12) Uani 1 1 d . . . . .
H14 H 0.164346 1.449581 0.946740 0.053 Uiso 1 1 calc R U . . .
C15 C 0.2960(5) 1.3687(4) 0.9885(4) 0.0431(12) Uani 1 1 d . . . . .
H15 H 0.254064 1.351901 1.035066 0.052 Uiso 1 1 calc R U . . .
C8 C 0.1782(5) 0.9148(3) 0.8235(3) 0.0273(9) Uani 1 1 d . . . . .
C16 C 0.2463(6) 1.5196(4) 0.8128(4) 0.0431(12) Uani 1 1 d . . . . .
C21 C 0.8469(5) 0.2786(3) 0.7231(3) 0.0326(10) 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 2.597(4) . ?
Cd1 O2 2.297(3) . ?
Cd1 O3 2.578(3) 1_655 ?
Cd1 O4 2.341(3) 1_655 ?
Cd1 N1 2.333(4) . ?
Cd1 N5 2.332(4) 2_767 ?
Cd1 N9 2.375(4) 2_766 ?
O1 C1 1.248(6) . ?
O2 C1 1.251(6) . ?
O3 C8 1.250(5) . ?
O4 C8 1.247(5) . ?
O5 C9 1.440(6) . ?
O5 C10 1.356(6) . ?
O6 C16 1.207(6) . ?
O7 H7 0.8200 . ?
O7 C16 1.323(6) . ?
N1 C18 1.319(6) . ?
N1 C17 1.357(7) . ?
N2 N3 1.367(6) . ?
N2 C17 1.319(7) . ?
N3 C19 1.469(6) . ?
N3 C18 1.323(6) . ?
N4 N6 1.354(5) . ?
N4 C30 1.315(6) . ?
N5 C30 1.357(6) . ?
N5 C31 1.316(6) . ?
N6 C31 1.332(6) . ?
N6 C29 1.470(6) . ?
N7 N8 1.358(6) . ?
N7 C32 1.487(6) . ?
N7 C33 1.321(6) . ?
N8 C34 1.311(7) . ?
N9 C34 1.345(7) . ?
N9 C33 1.327(6) . ?
C30 H30 0.9300 . ?
C31 H31 0.9300 . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C29 C22 1.521(6) . ?
C22 C23 1.403(6) . ?
C22 C21 1.388(6) . ?
C23 C24 1.397(6) . ?
C23 C28 1.501(7) . ?
C24 C25 1.413(7) . ?
C24 C32 1.514(6) . ?
C25 C20 1.394(7) . ?
C25 C26 1.518(6) . ?
C20 C19 1.498(7) . ?
C20 C21 1.400(6) . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C27 C21 1.515(7) . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C34 H34 0.9300 . ?
C33 H33 0.9300 . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C18 H18 0.9300 . ?
C17 H17 0.9300 . ?
C1 C2 1.497(6) . ?
C2 C7 1.390(6) . ?
C2 C3 1.405(6) . ?
C7 H7A 0.9300 . ?
C7 C6 1.385(6) . ?
C6 C5 1.398(6) . ?
C6 C8 1.513(6) . ?
C5 H5 0.9300 . ?
C5 C4 1.376(6) . ?
C4 C3 1.381(6) . ?
C4 C9 1.510(6) . ?
C3 H3 0.9300 . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 C11 1.387(7) . ?
C10 C15 1.383(7) . ?
C11 H11 0.9300 . ?
C11 C12 1.384(7) . ?
C12 H12 0.9300 . ?
C12 C13 1.373(7) . ?
C13 C14 1.398(7) . ?
C13 C16 1.473(7) . ?
C14 H14 0.9300 . ?
C14 C15 1.374(7) . ?
C15 H15 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Cd1 O1 52.54(12) . . ?
O2 Cd1 O3 136.02(12) . 1_655 ?
O2 Cd1 O4 84.54(11) . 1_655 ?
O2 Cd1 N1 126.78(13) . . ?
O2 Cd1 N5 89.87(14) . 2_767 ?
O2 Cd1 N9 108.77(15) . 2_766 ?
O3 Cd1 O1 165.14(12) 1_655 . ?
O4 Cd1 O1 129.83(11) 1_655 . ?
O4 Cd1 O3 52.50(10) 1_655 1_655 ?
O4 Cd1 N9 89.43(13) 1_655 2_766 ?
N1 Cd1 O1 81.15(13) . . ?
N1 Cd1 O3 95.43(13) . 1_655 ?
N1 Cd1 O4 147.92(13) . 1_655 ?
N1 Cd1 N9 86.52(15) . 2_766 ?
N5 Cd1 O1 112.26(13) 2_767 . ?
N5 Cd1 O3 81.61(13) 2_767 1_655 ?
N5 Cd1 O4 89.26(12) 2_767 1_655 ?
N5 Cd1 N1 84.62(14) 2_767 . ?
N5 Cd1 N9 161.09(15) 2_767 2_766 ?
N9 Cd1 O1 82.71(14) 2_766 . ?
N9 Cd1 O3 82.65(13) 2_766 1_655 ?
C1 O1 Cd1 85.8(3) . . ?
C1 O2 Cd1 99.9(3) . . ?
C8 O3 Cd1 86.8(3) . 1_455 ?
C8 O4 Cd1 97.9(3) . 1_455 ?
C10 O5 C9 119.1(4) . . ?
C16 O7 H7 109.5 . . ?
C18 N1 Cd1 132.2(4) . . ?
C18 N1 C17 102.5(4) . . ?
C17 N1 Cd1 124.4(3) . . ?
C17 N2 N3 102.0(4) . . ?
N2 N3 C19 119.2(4) . . ?
C18 N3 N2 109.7(4) . . ?
C18 N3 C19 130.6(5) . . ?
C30 N4 N6 103.3(4) . . ?
C30 N5 Cd1 126.3(3) . 2_767 ?
C31 N5 Cd1 129.5(3) . 2_767 ?
C31 N5 C30 103.9(4) . . ?
N4 N6 C29 121.5(4) . . ?
C31 N6 N4 109.7(4) . . ?
C31 N6 C29 127.9(4) . . ?
N8 N7 C32 120.2(4) . . ?
C33 N7 N8 110.1(4) . . ?
C33 N7 C32 129.7(4) . . ?
C34 N8 N7 101.9(4) . . ?
C34 N9 Cd1 127.1(3) . 2_766 ?
C33 N9 Cd1 129.5(3) . 2_766 ?
C33 N9 C34 102.4(4) . . ?
N4 C30 N5 113.4(4) . . ?
N4 C30 H30 123.3 . . ?
N5 C30 H30 123.3 . . ?
N5 C31 N6 109.7(4) . . ?
N5 C31 H31 125.1 . . ?
N6 C31 H31 125.1 . . ?
N6 C29 H29A 108.4 . . ?
N6 C29 H29B 108.4 . . ?
N6 C29 C22 115.6(4) . . ?
H29A C29 H29B 107.5 . . ?
C22 C29 H29A 108.4 . . ?
C22 C29 H29B 108.4 . . ?
C23 C22 C29 119.8(4) . . ?
C21 C22 C29 119.4(4) . . ?
C21 C22 C23 120.4(4) . . ?
C22 C23 C28 120.6(4) . . ?
C24 C23 C22 119.8(4) . . ?
C24 C23 C28 119.6(4) . . ?
C23 C24 C25 119.8(4) . . ?
C23 C24 C32 120.7(4) . . ?
C25 C24 C32 119.5(4) . . ?
C24 C25 C26 119.3(5) . . ?
C20 C25 C24 119.6(4) . . ?
C20 C25 C26 121.1(5) . . ?
C25 C20 C19 119.7(4) . . ?
C25 C20 C21 120.4(5) . . ?
C21 C20 C19 119.7(5) . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C21 C27 H27A 109.5 . . ?
C21 C27 H27B 109.5 . . ?
C21 C27 H27C 109.5 . . ?
C23 C28 H28A 109.5 . . ?
C23 C28 H28B 109.5 . . ?
C23 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
N7 C32 C24 109.9(4) . . ?
N7 C32 H32A 109.7 . . ?
N7 C32 H32B 109.7 . . ?
C24 C32 H32A 109.7 . . ?
C24 C32 H32B 109.7 . . ?
H32A C32 H32B 108.2 . . ?
N8 C34 N9 115.4(5) . . ?
N8 C34 H34 122.3 . . ?
N9 C34 H34 122.3 . . ?
N7 C33 N9 110.1(4) . . ?
N7 C33 H33 124.9 . . ?
N9 C33 H33 124.9 . . ?
N3 C19 C20 115.2(4) . . ?
N3 C19 H19A 108.5 . . ?
N3 C19 H19B 108.5 . . ?
C20 C19 H19A 108.5 . . ?
C20 C19 H19B 108.5 . . ?
H19A C19 H19B 107.5 . . ?
N1 C18 N3 110.9(5) . . ?
N1 C18 H18 124.5 . . ?
N3 C18 H18 124.5 . . ?
N1 C17 H17 122.6 . . ?
N2 C17 N1 114.9(5) . . ?
N2 C17 H17 122.6 . . ?
O1 C1 O2 121.7(4) . . ?
O1 C1 C2 120.3(4) . . ?
O2 C1 C2 118.0(4) . . ?
C7 C2 C1 120.3(4) . . ?
C7 C2 C3 118.9(4) . . ?
C3 C2 C1 120.8(4) . . ?
C2 C7 H7A 119.6 . . ?
C6 C7 C2 120.8(4) . . ?
C6 C7 H7A 119.6 . . ?
C7 C6 C5 118.7(4) . . ?
C7 C6 C8 120.1(4) . . ?
C5 C6 C8 121.1(4) . . ?
C6 C5 H5 119.2 . . ?
C4 C5 C6 121.6(4) . . ?
C4 C5 H5 119.2 . . ?
C5 C4 C3 119.1(4) . . ?
C5 C4 C9 123.1(4) . . ?
C3 C4 C9 117.6(4) . . ?
C2 C3 H3 119.6 . . ?
C4 C3 C2 120.8(4) . . ?
C4 C3 H3 119.6 . . ?
O5 C9 C4 113.2(4) . . ?
O5 C9 H9A 108.9 . . ?
O5 C9 H9B 108.9 . . ?
C4 C9 H9A 108.9 . . ?
C4 C9 H9B 108.9 . . ?
H9A C9 H9B 107.8 . . ?
O5 C10 C11 125.9(5) . . ?
O5 C10 C15 115.0(4) . . ?
C15 C10 C11 119.0(5) . . ?
C10 C11 H11 120.0 . . ?
C12 C11 C10 120.0(5) . . ?
C12 C11 H11 120.0 . . ?
C11 C12 H12 119.4 . . ?
C13 C12 C11 121.3(5) . . ?
C13 C12 H12 119.4 . . ?
C12 C13 C14 118.4(5) . . ?
C12 C13 C16 122.7(5) . . ?
C14 C13 C16 118.9(5) . . ?
C13 C14 H14 119.7 . . ?
C15 C14 C13 120.5(5) . . ?
C15 C14 H14 119.7 . . ?
C10 C15 H15 119.6 . . ?
C14 C15 C10 120.7(5) . . ?
C14 C15 H15 119.6 . . ?
O3 C8 C6 119.5(4) . . ?
O4 C8 O3 122.2(4) . . ?
O4 C8 C6 118.4(4) . . ?
O6 C16 O7 121.6(5) . . ?
O6 C16 C13 124.2(5) . . ?
O7 C16 C13 114.2(5) . . ?
C22 C21 C20 119.8(4) . . ?
C22 C21 C27 121.4(4) . . ?
C20 C21 C27 118.8(5) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cd1 O1 C1 O2 -1.4(4) . . . . ?
Cd1 O1 C1 C2 179.5(4) . . . . ?
Cd1 O2 C1 O1 1.6(5) . . . . ?
Cd1 O2 C1 C2 -179.3(3) . . . . ?
Cd1 O3 C8 O4 -8.1(4) 1_455 . . . ?
Cd1 O3 C8 C6 170.5(3) 1_455 . . . ?
Cd1 O4 C8 O3 9.0(5) 1_455 . . . ?
Cd1 O4 C8 C6 -169.6(3) 1_455 . . . ?
Cd1 N1 C18 N3 -169.3(3) . . . . ?
Cd1 N1 C17 N2 169.8(4) . . . . ?
Cd1 N5 C30 N4 -173.9(3) 2_767 . . . ?
Cd1 N5 C31 N6 174.2(3) 2_767 . . . ?
Cd1 N9 C34 N8 -168.2(4) 2_766 . . . ?
Cd1 N9 C33 N7 168.2(3) 2_766 . . . ?
O1 C1 C2 C7 11.4(7) . . . . ?
O1 C1 C2 C3 -171.5(4) . . . . ?
O2 C1 C2 C7 -167.8(4) . . . . ?
O2 C1 C2 C3 9.4(6) . . . . ?
O5 C10 C11 C12 -177.6(5) . . . . ?
O5 C10 C15 C14 178.9(5) . . . . ?
N2 N3 C19 C20 -133.6(5) . . . . ?
N2 N3 C18 N1 0.2(6) . . . . ?
N3 N2 C17 N1 1.1(6) . . . . ?
N4 N6 C31 N5 -0.6(5) . . . . ?
N4 N6 C29 C22 56.1(6) . . . . ?
N6 N4 C30 N5 -0.8(6) . . . . ?
N6 C29 C22 C23 93.4(5) . . . . ?
N6 C29 C22 C21 -93.0(5) . . . . ?
N7 N8 C34 N9 -1.0(7) . . . . ?
N8 N7 C32 C24 -50.5(6) . . . . ?
N8 N7 C33 N9 0.4(6) . . . . ?
C30 N4 N6 C31 0.8(5) . . . . ?
C30 N4 N6 C29 170.8(4) . . . . ?
C30 N5 C31 N6 0.1(5) . . . . ?
C31 N5 C30 N4 0.5(6) . . . . ?
C31 N6 C29 C22 -135.8(5) . . . . ?
C29 N6 C31 N5 -169.7(4) . . . . ?
C29 C22 C23 C24 172.1(4) . . . . ?
C29 C22 C23 C28 -8.1(6) . . . . ?
C29 C22 C21 C20 -170.2(4) . . . . ?
C29 C22 C21 C27 10.9(7) . . . . ?
C22 C23 C24 C25 0.3(7) . . . . ?
C22 C23 C24 C32 -177.1(4) . . . . ?
C23 C22 C21 C20 3.4(7) . . . . ?
C23 C22 C21 C27 -175.6(4) . . . . ?
C23 C24 C25 C20 -1.1(7) . . . . ?
C23 C24 C25 C26 179.6(4) . . . . ?
C23 C24 C32 N7 107.2(5) . . . . ?
C24 C25 C20 C19 -172.2(4) . . . . ?
C24 C25 C20 C21 3.1(7) . . . . ?
C25 C24 C32 N7 -70.2(5) . . . . ?
C25 C20 C19 N3 -100.5(5) . . . . ?
C25 C20 C21 C22 -4.3(7) . . . . ?
C25 C20 C21 C27 174.7(5) . . . . ?
C28 C23 C24 C25 -179.5(4) . . . . ?
C28 C23 C24 C32 3.1(6) . . . . ?
C26 C25 C20 C19 7.1(7) . . . . ?
C26 C25 C20 C21 -177.6(4) . . . . ?
C32 N7 N8 C34 179.9(5) . . . . ?
C32 N7 C33 N9 -179.1(5) . . . . ?
C32 C24 C25 C20 176.3(4) . . . . ?
C32 C24 C25 C26 -3.0(6) . . . . ?
C34 N9 C33 N7 -1.0(6) . . . . ?
C33 N7 N8 C34 0.4(6) . . . . ?
C33 N7 C32 C24 129.0(5) . . . . ?
C33 N9 C34 N8 1.3(7) . . . . ?
C19 N3 C18 N1 172.3(4) . . . . ?
C19 C20 C21 C22 171.1(4) . . . . ?
C19 C20 C21 C27 -9.9(7) . . . . ?
C18 N1 C17 N2 -1.0(6) . . . . ?
C18 N3 C19 C20 55.0(7) . . . . ?
C17 N1 C18 N3 0.4(6) . . . . ?
C17 N2 N3 C19 -173.9(4) . . . . ?
C17 N2 N3 C18 -0.7(6) . . . . ?
C1 C2 C7 C6 177.5(4) . . . . ?
C1 C2 C3 C4 -178.9(4) . . . . ?
C2 C7 C6 C5 1.2(6) . . . . ?
C2 C7 C6 C8 -176.0(4) . . . . ?
C7 C2 C3 C4 -1.7(6) . . . . ?
C7 C6 C5 C4 -1.4(6) . . . . ?
C7 C6 C8 O3 10.3(6) . . . . ?
C7 C6 C8 O4 -171.1(4) . . . . ?
C6 C5 C4 C3 -0.1(7) . . . . ?
C6 C5 C4 C9 -175.4(4) . . . . ?
C5 C6 C8 O3 -166.8(4) . . . . ?
C5 C6 C8 O4 11.8(6) . . . . ?
C5 C4 C3 C2 1.6(7) . . . . ?
C5 C4 C9 O5 -7.6(6) . . . . ?
C3 C2 C7 C6 0.3(6) . . . . ?
C3 C4 C9 O5 176.9(4) . . . . ?
C9 O5 C10 C11 -9.0(7) . . . . ?
C9 O5 C10 C15 172.6(4) . . . . ?
C9 C4 C3 C2 177.2(4) . . . . ?
C10 O5 C9 C4 -86.5(5) . . . . ?
C10 C11 C12 C13 -1.1(8) . . . . ?
C11 C10 C15 C14 0.3(8) . . . . ?
C11 C12 C13 C14 0.4(8) . . . . ?
C11 C12 C13 C16 -179.6(5) . . . . ?
C12 C13 C14 C15 0.7(8) . . . . ?
C12 C13 C16 O6 178.7(5) . . . . ?
C12 C13 C16 O7 -0.4(7) . . . . ?
C13 C14 C15 C10 -1.1(8) . . . . ?
C14 C13 C16 O6 -1.3(8) . . . . ?
C14 C13 C16 O7 179.6(5) . . . . ?
C15 C10 C11 C12 0.8(8) . . . . ?
C8 C6 C5 C4 175.8(4) . . . . ?
C16 C13 C14 C15 -179.3(5) . . . . ?
C21 C22 C23 C24 -1.4(7) . . . . ?
C21 C22 C23 C28 178.4(4) . . . . ?
C21 C20 C19 N3 84.1(6) . . . . ?

_platon_squeeze_details          
;
TITL 221105g in P-1
CELL   10.1521   13.6394   15.1144    103.17     99.80    101.47
SPGR P-1
# Solvent Accessible Volume =       395
# Electrons Found in S.A.V. =       138
# Note: Atoms in Void as Cxxx and Qxxx all others
Q101 0.787 0.334 0.328 !      10.52 eA-3
Q102 0.550 0.270 0.389 !       8.14 eA-3
C103 0.526 0.825 0.470 !       8.07 eA-3
C104 0.619 0.506 0.453 !       7.90 eA-3
C105 0.639 0.985 0.455 !       6.85 eA-3
C106 0.390 0.097 0.499 !       5.26 eA-3
C107 0.581 0.967 0.356 !       3.63 eA-3
C108 0.738 0.078 0.502 !       3.51 eA-3
Q109 0.158 0.205 0.173 !       1.82 eA-3
Q110 0.044 0.139 0.219 !       1.57 eA-3
Q111 0.096 0.159 0.149 !       1.29 eA-3
Q112 0.170 0.187 0.503 !       1.07 eA-3
Q113 0.225 0.378 0.234 !       1.03 eA-3
Q114 0.301 0.404 0.249 !       1.00 eA-3
Q115 0.424 0.280 0.016 !       0.98 eA-3
Q116 0.274 0.682 0.238 !       0.96 eA-3
Q117 0.951 0.061 0.169 !       0.96 eA-3
Q118 0.144 0.205 0.249 !       0.92 eA-3
Q119 0.343 0.123 0.239 !       0.91 eA-3
Q120 0.596 0.656 0.018 !       0.90 eA-3
Q121 0.696 0.545 0.111 !       0.88 eA-3
Q122 0.078 0.218 0.109 !       0.87 eA-3
Q123 0.658 0.937 0.079 !       0.87 eA-3
Q124 0.113 0.127 0.481 !       0.85 eA-3
Q125 0.828 0.426 0.150 !       0.82 eA-3
Q126 0.071 0.773 0.061 !       0.81 eA-3
C127 0.631 0.069 0.417 !       0.81 eA-3
Q128 0.728 0.459 0.174 !       0.75 eA-3
Q129 0.061 0.219 0.190 !       0.75 eA-3
Q130 0.789 0.808 0.262 !       0.74 eA-3
Q131 0.956 0.294 0.065 !       0.74 eA-3
Q132 0.397 0.534 0.297 !       0.73 eA-3
Q133 0.758 0.593 0.076 !       0.73 eA-3
Q134 0.196 0.997 0.116 !       0.73 eA-3
Q135 0.126 0.861 0.217 !       0.71 eA-3
Q136 0.076 0.795 0.235 !       0.68 eA-3
Q137 0.346 0.906 0.034 !       0.68 eA-3
Q138 0.151 0.407 0.282 !       0.68 eA-3
Q139 0.712 0.017 0.313 !       0.67 eA-3
Q140 0.445 0.892 0.079 !       0.67 eA-3
Q141 0.683 0.437 0.205 !       0.66 eA-3
Q142 0.407 0.987 0.096 !       0.66 eA-3
Q143 0.542 0.332 0.297 !       0.65 eA-3
Q144 0.248 0.237 0.233 !       0.64 eA-3
Q145 0.194 0.297 0.187 !       0.64 eA-3
Q146 0.253 0.559 0.340 !       0.63 eA-3
Q147 0.410 0.170 0.230 !       0.63 eA-3
Q148 0.184 0.218 0.442 !       0.63 eA-3
Q149 0.128 0.092 0.267 !       0.62 eA-3
Q150 0.565 0.588 0.141 !       0.61 eA-3
Q151 0.833 0.372 0.404 !       0.60 eA-3
C152 0.663 0.114 0.374 !       0.59 eA-3
Q153 0.219 0.047 0.092 !       0.59 eA-3
Q154 0.539 0.624 0.111 !       0.59 eA-3
Q155 0.144 0.641 0.345 !       0.59 eA-3
C156 0.432 0.033 0.387 !       0.58 eA-3
Q157 0.592 0.127 0.167 !       0.58 eA-3
Q158 0.449 0.772 0.392 !       0.58 eA-3
Q159 0.898 0.704 0.358 !       0.57 eA-3
Q160 0.805 0.203 0.204 !       0.57 eA-3
Q161 0.281 0.094 0.138 !       0.56 eA-3
Q162 0.569 0.205 0.001 !       0.56 eA-3
Q163 0.197 0.710 0.250 !       0.56 eA-3
Q164 0.990 0.637 0.374 !       0.56 eA-3
Q165 0.224 0.015 0.466 !       0.56 eA-3
Q166 0.439 0.905 0.045 !       0.56 eA-3
C167 0.623 0.124 0.493 !       0.55 eA-3
C168 0.509 0.983 0.467 !       0.54 eA-3
C169 0.459 0.111 0.389 !       0.53 eA-3
Q170 0.677 0.644 0.015 !       0.53 eA-3
Q171 0.870 0.111 0.157 !       0.52 eA-3
Q172 0.155 0.983 0.393 !       0.52 eA-3
Q173 0.543 0.847 0.330 !       0.51 eA-3
Q174 0.424 0.205 0.263 !       0.51 eA-3
Q175 0.959 0.142 0.170 !       0.51 eA-3
Q176 0.178 0.171 0.358 !       0.50 eA-3
Q177 0.904 0.778 0.281 !       0.50 eA-3
;
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.062 0.514 0.083 7 0 ' '
2 0.500 0.969 0.500 380 137 ' '
3 0.937 0.486 0.917 7 0 ' '

_platon_squeeze_void_probe_radius 1.20
_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_exp_13226
_database_code_depnum_ccdc_archive 'CCDC 2363068'
loop_
_audit_author_name
_audit_author_address
'Suna Wang'
;Liaocheng University
China
;
_audit_update_record             
;
2024-06-16 deposited with the CCDC.	2024-09-16 downloaded from the CCDC.
;
_audit_creation_date             2024-06-16
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C34 H23 Cd N6 O8'
_chemical_formula_sum            'C34 H23 Cd N6 O8'
_chemical_formula_weight         755.98
_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                   10.1731(5)
_cell_length_b                   11.7031(7)
_cell_length_c                   13.1709(7)
_cell_angle_alpha                85.370(5)
_cell_angle_beta                 89.565(4)
_cell_angle_gamma                76.003(5)
_cell_volume                     1516.45(15)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    4531
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      70.9530
_cell_measurement_theta_min      4.4730
_shelx_estimated_absorpt_T_max   0.570
_shelx_estimated_absorpt_T_min   0.471
_exptl_absorpt_coefficient_mu    6.336
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.82628
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.49 (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            WHITE
_exptl_crystal_density_diffrn    1.656
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             762
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0438
_diffrn_reflns_av_unetI/netI     0.0643
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            9980
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        67.248
_diffrn_reflns_theta_max         67.248
_diffrn_reflns_theta_min         3.367
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.1281
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     28.00  69.00   1.00    1.78    --    0.00  37.00-180.00   41
  2  ω    -17.00  18.00   1.00    1.78    --    0.00 -77.00   0.00   35
  3  ω    -17.00  16.00   1.00    1.78    --    0.00  37.00-180.00   33
  4  ω     -4.00  22.00   1.00    1.78    --    0.00 -77.00  30.00   26
  5  ω     51.00 103.00   1.00    7.13    --   54.63-125.00-150.00   52
  6  ω     83.00 117.00   1.00    7.13    --   54.63  57.00   0.00   34
  7  ω    -16.00  78.00   1.00    7.13    --   54.63 -77.00 -60.00   94
  8  ω     76.00 111.00   1.00    7.13    --   54.63  57.00 -30.00   35
  9  ω    -10.00  80.00   1.00    7.13    --   54.63 -37.00  60.00   90
 10  ω     33.00 124.00   1.00    7.13    --   54.63  37.00-120.00   91
 11  ω     -7.00  50.00   1.00    7.13    --   54.63 -77.00  60.00   57
 12  ω     19.00  45.00   1.00    7.13    --   54.63 -57.00-150.00   26
 13  ω    106.00 158.00   1.00   12.00    --  109.26 111.00 150.00   52
 14  ω     40.00 108.00   1.00   12.00    --  109.26 -37.00-120.00   68
 15  ω    107.00 132.00   1.00   12.00    --  109.26 -63.00-150.00   25
 16  ω     36.00 139.00   1.00   12.00    --  109.26 -25.00  90.00  103
 17  ω     82.00 108.00   1.00   12.00    --  109.26-111.00-180.00   26
 18  ω     42.00  92.00   1.00   12.00    --  109.26 -63.00-150.00   50
 19  ω     47.00 106.00   1.00   12.00    --  109.26  12.00 150.00   59
 20  ω     75.00 102.00   1.00   12.00    --  109.26 -91.00 -90.00   27
 21  ω     40.00 106.00   1.00   12.00    --  109.26-111.00 120.00   66
 22  ω    126.00 178.00   1.00   12.00    --  109.26  77.00-180.00   52
 23  ω     57.00 131.00   1.00   12.00    --  109.26 -63.00  90.00   74
 24  ω     75.00 109.00   1.00   12.00    --  109.26-111.00-120.00   34
 25  ω    107.00 132.00   1.00   12.00    --  109.26 -63.00   0.00   25
 26  ω     68.00  94.00   1.00   12.00    --  109.26 -63.00   0.00   26
 27  ω     87.00 124.00   1.00   12.00    --  109.26  50.00 -90.00   37
 28  ω    136.00 172.00   1.00   12.00    --  109.26  50.00 -90.00   36
 29  ω    121.00 177.00   1.00   12.00    --  109.26  12.00 150.00   56
 30  ω     38.00  64.00   1.00   12.00    --  109.26 -91.00-120.00   26
 31  ω     40.00 107.00   1.00   12.00    --  109.26-111.00  30.00   67
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.1137221000
_diffrn_orient_matrix_UB_12      0.0366437000
_diffrn_orient_matrix_UB_13      -0.0812897000
_diffrn_orient_matrix_UB_21      -0.0355993000
_diffrn_orient_matrix_UB_22      -0.1202713000
_diffrn_orient_matrix_UB_23      0.0215268000
_diffrn_orient_matrix_UB_31      -0.1008034000
_diffrn_orient_matrix_UB_32      0.0521485000
_diffrn_orient_matrix_UB_33      0.0818637000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4677
_reflns_number_total             5405
_reflns_odcompleteness_completeness 99.81
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.3 (Bourhis et al., 2015)'
_refine_diff_density_max         0.934
_refine_diff_density_min         -0.647
_refine_diff_density_rms         0.086
_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     442
_refine_ls_number_reflns         5405
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0473
_refine_ls_R_factor_gt           0.0382
_refine_ls_restrained_S_all      1.020
_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)+(0.0386P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0876
_refine_ls_wR_factor_ref         0.0926
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All O(H,H) groups
2.a Riding coordinates:
 O8(H8A,H8B)
2.b Secondary CH2 refined with riding coordinates:
 C9(H9A,H9B)
2.c Aromatic/amide H refined with riding coordinates:
 C17(H17), C18(H18), C29(H29), C28(H28), C27(H27), C26(H26), C31(H31),
 C32(H32), C33(H33), C34(H34), C20(H20), C21(H21), C7(H7), C5(H5), C3(H3),
 C15(H15), C14(H14), C12(H12), C11(H11)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd 1.10419(2) 0.76546(2) 0.49535(2) 0.02676(9) Uani 1 1 d . . . . .
O1 O 0.9187(3) 0.8687(3) 0.4044(2) 0.0402(7) Uani 1 1 d . . . . .
O2 O 0.8422(3) 0.7372(3) 0.4981(3) 0.0616(11) Uani 1 1 d . . . . .
O3 O 0.3294(3) 0.7869(3) 0.5104(2) 0.0483(8) Uani 1 1 d . . . . .
O4 O 0.2070(3) 0.9113(3) 0.3965(3) 0.0467(8) Uani 1 1 d . . . . .
O5 O 0.5044(3) 1.1161(3) 0.1193(2) 0.0441(7) Uani 1 1 d . . . . .
O6 O 0.5136(4) 1.5150(3) -0.2328(3) 0.0680(11) Uani 1 1 d . . . . .
O7 O 0.5092(5) 1.3664(4) -0.3245(3) 0.0780(13) Uani 1 1 d . . . . .
O8 O 1.0298(3) 0.9131(3) 0.6105(2) 0.0381(6) Uani 1 1 d . . . . .
H8A H 0.945497 0.943490 0.601701 0.046 Uiso 1 1 d R U . . .
H8B H 1.071587 0.967500 0.599381 0.046 Uiso 1 1 d R U . . .
N1 N 1.1493(3) 0.6358(3) 0.6423(2) 0.0354(8) Uani 1 1 d . . . . .
N2 N 1.1696(3) 0.3263(3) 0.9346(2) 0.0325(7) Uani 1 1 d . . . . .
N3 N 1.1708(3) 0.3261(3) 1.1145(2) 0.0334(7) Uani 1 1 d . . . . .
N4 N 1.1747(3) 0.5008(3) 1.0128(2) 0.0341(7) Uani 1 1 d . . . . .
N5 N 1.1570(5) -0.0907(4) 1.0572(5) 0.0673(14) Uani 1 1 d . . . . .
N6 N 1.1459(3) 0.6324(3) 1.3679(3) 0.0366(8) Uani 1 1 d . . . . .
C17 C 1.1563(5) 0.5204(4) 0.6501(3) 0.0482(11) Uani 1 1 d . . . . .
H17 H 1.152014 0.483727 0.590535 0.058 Uiso 1 1 calc R U . . .
C18 C 1.1695(5) 0.4521(4) 0.7421(3) 0.0445(11) Uani 1 1 d . . . . .
H18 H 1.176010 0.371256 0.743975 0.053 Uiso 1 1 calc R U . . .
C19 C 1.1726(4) 0.5059(3) 0.8296(3) 0.0312(8) Uani 1 1 d . . . . .
C22 C 1.1741(4) 0.4396(3) 0.9318(3) 0.0289(8) Uani 1 1 d . . . . .
C23 C 1.1682(4) 0.2744(4) 1.0283(3) 0.0326(8) Uani 1 1 d . . . . .
C25 C 1.1631(4) 0.1481(4) 1.0371(3) 0.0376(9) Uani 1 1 d . . . . .
C29 C 1.1746(5) 0.0828(4) 0.9532(4) 0.0468(11) Uani 1 1 d . . . . .
H29 H 1.184727 0.117117 0.888380 0.056 Uiso 1 1 calc R U . . .
C28 C 1.1706(5) -0.0355(5) 0.9679(5) 0.0608(15) Uani 1 1 d . . . . .
H28 H 1.178114 -0.078446 0.910834 0.073 Uiso 1 1 calc R U . . .
C27 C 1.1468(7) -0.0260(5) 1.1356(5) 0.0768(19) Uani 1 1 d . . . . .
H27 H 1.137993 -0.063372 1.199509 0.092 Uiso 1 1 calc R U . . .
C26 C 1.1480(5) 0.0921(5) 1.1318(4) 0.0554(13) Uani 1 1 d . . . . .
H26 H 1.139052 0.132384 1.190469 0.066 Uiso 1 1 calc R U . . .
C24 C 1.1725(4) 0.4395(3) 1.1025(3) 0.0295(8) Uani 1 1 d . . . . .
C30 C 1.1668(4) 0.5059(4) 1.1944(3) 0.0312(8) Uani 1 1 d . . . . .
C31 C 1.1803(5) 0.4476(4) 1.2911(3) 0.0439(11) Uani 1 1 d . . . . .
H31 H 1.196073 0.365749 1.299661 0.053 Uiso 1 1 calc R U . . .
C32 C 1.1700(5) 0.5133(4) 1.3738(3) 0.0462(11) Uani 1 1 d . . . . .
H32 H 1.180190 0.473143 1.438272 0.055 Uiso 1 1 calc R U . . .
C33 C 1.1342(5) 0.6860(4) 1.2738(3) 0.0415(10) Uani 1 1 d . . . . .
H33 H 1.117603 0.767931 1.266881 0.050 Uiso 1 1 calc R U . . .
C34 C 1.1453(4) 0.6268(4) 1.1857(3) 0.0389(9) Uani 1 1 d . . . . .
H34 H 1.138304 0.668366 1.121982 0.047 Uiso 1 1 calc R U . . .
C20 C 1.1701(5) 0.6242(4) 0.8232(3) 0.0406(10) Uani 1 1 d . . . . .
H20 H 1.175956 0.662350 0.881692 0.049 Uiso 1 1 calc R U . . .
C21 C 1.1589(5) 0.6851(4) 0.7289(3) 0.0429(10) Uani 1 1 d . . . . .
H21 H 1.158030 0.764981 0.725139 0.052 Uiso 1 1 calc R U . . .
C1 C 0.8232(4) 0.8251(4) 0.4374(3) 0.0329(9) Uani 1 1 d . . . . .
C2 C 0.6827(4) 0.8882(4) 0.3996(3) 0.0311(8) Uani 1 1 d . . . . .
C7 C 0.6630(4) 0.9856(4) 0.3286(3) 0.0328(9) Uani 1 1 d . . . . .
H7 H 0.737874 1.010025 0.302621 0.039 Uiso 1 1 calc R U . . .
C6 C 0.5344(4) 1.0472(4) 0.2957(3) 0.0309(8) Uani 1 1 d . . . . .
C5 C 0.4239(4) 1.0088(4) 0.3338(3) 0.0334(9) Uani 1 1 d . . . . .
H5 H 0.337054 1.049116 0.312091 0.040 Uiso 1 1 calc R U . . .
C4 C 0.4405(4) 0.9109(4) 0.4039(3) 0.0323(8) Uani 1 1 d . . . . .
C3 C 0.5698(4) 0.8512(4) 0.4374(3) 0.0310(8) Uani 1 1 d . . . . .
H3 H 0.581267 0.786504 0.485200 0.037 Uiso 1 1 calc R U . . .
C8 C 0.3188(4) 0.8683(4) 0.4404(3) 0.0356(9) Uani 1 1 d . . . . .
C9 C 0.5177(4) 1.1536(4) 0.2196(3) 0.0381(9) Uani 1 1 d . . . . .
H9A H 0.437763 1.213621 0.235128 0.046 Uiso 1 1 calc R U . . .
H9B H 0.595938 1.187028 0.222537 0.046 Uiso 1 1 calc R U . . .
C10 C 0.5092(4) 1.1924(4) 0.0353(3) 0.0356(9) Uani 1 1 d . . . . .
C15 C 0.5341(5) 1.3030(4) 0.0381(4) 0.0440(10) Uani 1 1 d . . . . .
H15 H 0.547542 1.332396 0.099673 0.053 Uiso 1 1 calc R U . . .
C14 C 0.5384(5) 1.3690(4) -0.0536(4) 0.0494(12) Uani 1 1 d . . . . .
H14 H 0.557753 1.442634 -0.052640 0.059 Uiso 1 1 calc R U . . .
C13 C 0.5155(4) 1.3301(4) -0.1451(3) 0.0433(10) Uani 1 1 d . . . . .
C12 C 0.4916(5) 1.2194(4) -0.1471(3) 0.0454(11) Uani 1 1 d . . . . .
H12 H 0.477539 1.191194 -0.209049 0.054 Uiso 1 1 calc R U . . .
C11 C 0.4885(5) 1.1506(4) -0.0582(4) 0.0463(11) Uani 1 1 d . . . . .
H11 H 0.472613 1.075799 -0.060238 0.056 Uiso 1 1 calc R U . . .
C16 C 0.5123(5) 1.4089(5) -0.2391(4) 0.0539(13) 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 2.270(3) . ?
Cd1 O3 2.376(3) 1_655 ?
Cd1 O4 2.487(3) 1_655 ?
Cd1 O8 2.374(3) . ?
Cd1 N1 2.337(3) . ?
Cd1 N6 2.349(3) 1_554 ?
O1 C1 1.261(5) . ?
O2 C1 1.228(5) . ?
O3 C8 1.257(5) . ?
O4 C8 1.251(5) . ?
O5 C9 1.443(5) . ?
O5 C10 1.372(5) . ?
O6 C16 1.254(7) . ?
O7 C16 1.269(7) . ?
O8 H8A 0.8499 . ?
O8 H8B 0.8501 . ?
N1 C17 1.331(6) . ?
N1 C21 1.333(6) . ?
N2 C22 1.336(5) . ?
N2 C23 1.333(5) . ?
N3 C23 1.332(5) . ?
N3 C24 1.328(5) . ?
N4 C22 1.333(5) . ?
N4 C24 1.335(5) . ?
N5 C28 1.319(8) . ?
N5 C27 1.318(8) . ?
N6 C32 1.352(6) . ?
N6 C33 1.335(5) . ?
C17 H17 0.9300 . ?
C17 C18 1.386(6) . ?
C18 H18 0.9300 . ?
C18 C19 1.362(6) . ?
C19 C22 1.496(5) . ?
C19 C20 1.375(6) . ?
C23 C25 1.486(6) . ?
C25 C29 1.382(7) . ?
C25 C26 1.387(6) . ?
C29 H29 0.9300 . ?
C29 C28 1.392(7) . ?
C28 H28 0.9300 . ?
C27 H27 0.9300 . ?
C27 C26 1.382(7) . ?
C26 H26 0.9300 . ?
C24 C30 1.484(6) . ?
C30 C31 1.386(5) . ?
C30 C34 1.375(6) . ?
C31 H31 0.9300 . ?
C31 C32 1.373(6) . ?
C32 H32 0.9300 . ?
C33 H33 0.9300 . ?
C33 C34 1.388(6) . ?
C34 H34 0.9300 . ?
C20 H20 0.9300 . ?
C20 C21 1.373(6) . ?
C21 H21 0.9300 . ?
C1 C2 1.508(5) . ?
C2 C7 1.391(6) . ?
C2 C3 1.397(5) . ?
C7 H7 0.9300 . ?
C7 C6 1.386(5) . ?
C6 C5 1.385(5) . ?
C6 C9 1.512(6) . ?
C5 H5 0.9300 . ?
C5 C4 1.389(6) . ?
C4 C3 1.388(5) . ?
C4 C8 1.505(5) . ?
C3 H3 0.9300 . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 C15 1.381(6) . ?
C10 C11 1.397(6) . ?
C15 H15 0.9300 . ?
C15 C14 1.386(6) . ?
C14 H14 0.9300 . ?
C14 C13 1.364(7) . ?
C13 C12 1.377(7) . ?
C13 C16 1.478(6) . ?
C12 H12 0.9300 . ?
C12 C11 1.371(6) . ?
C11 H11 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
O1 Cd1 O3 133.78(11) . 1_655 ?
O1 Cd1 O4 80.92(10) . 1_655 ?
O1 Cd1 O8 83.03(10) . . ?
O1 Cd1 N1 137.13(11) . . ?
O1 Cd1 N6 88.15(11) . 1_554 ?
O3 Cd1 O4 53.00(10) 1_655 1_655 ?
O8 Cd1 O3 90.05(11) . 1_655 ?
O8 Cd1 O4 86.56(10) . 1_655 ?
N1 Cd1 O3 86.98(11) . 1_655 ?
N1 Cd1 O4 138.98(11) . 1_655 ?
N1 Cd1 O8 84.66(11) . . ?
N1 Cd1 N6 101.13(12) . 1_554 ?
N6 Cd1 O3 96.96(12) 1_554 1_655 ?
N6 Cd1 O4 93.27(12) 1_554 1_655 ?
N6 Cd1 O8 171.09(10) 1_554 . ?
C1 O1 Cd1 105.0(2) . . ?
C8 O3 Cd1 96.0(2) . 1_455 ?
C8 O4 Cd1 90.9(3) . 1_455 ?
C10 O5 C9 119.4(3) . . ?
Cd1 O8 H8A 109.8 . . ?
Cd1 O8 H8B 109.7 . . ?
H8A O8 H8B 108.3 . . ?
C17 N1 Cd1 127.2(3) . . ?
C17 N1 C21 116.7(3) . . ?
C21 N1 Cd1 115.9(3) . . ?
C23 N2 C22 114.1(3) . . ?
C24 N3 C23 115.1(3) . . ?
C22 N4 C24 114.8(3) . . ?
C27 N5 C28 115.5(5) . . ?
C32 N6 Cd1 131.0(3) . 1_556 ?
C33 N6 Cd1 113.1(3) . 1_556 ?
C33 N6 C32 115.7(4) . . ?
N1 C17 H17 118.3 . . ?
N1 C17 C18 123.5(4) . . ?
C18 C17 H17 118.3 . . ?
C17 C18 H18 120.7 . . ?
C19 C18 C17 118.5(4) . . ?
C19 C18 H18 120.7 . . ?
C18 C19 C22 121.3(4) . . ?
C18 C19 C20 118.9(4) . . ?
C20 C19 C22 119.8(4) . . ?
N2 C22 C19 117.9(3) . . ?
N4 C22 N2 125.5(3) . . ?
N4 C22 C19 116.6(3) . . ?
N2 C23 C25 117.0(4) . . ?
N3 C23 N2 125.5(4) . . ?
N3 C23 C25 117.4(4) . . ?
C29 C25 C23 122.0(4) . . ?
C29 C25 C26 118.0(4) . . ?
C26 C25 C23 119.9(4) . . ?
C25 C29 H29 120.7 . . ?
C25 C29 C28 118.6(5) . . ?
C28 C29 H29 120.7 . . ?
N5 C28 C29 124.4(6) . . ?
N5 C28 H28 117.8 . . ?
C29 C28 H28 117.8 . . ?
N5 C27 H27 117.0 . . ?
N5 C27 C26 126.1(6) . . ?
C26 C27 H27 117.0 . . ?
C25 C26 H26 121.3 . . ?
C27 C26 C25 117.4(5) . . ?
C27 C26 H26 121.3 . . ?
N3 C24 N4 124.9(4) . . ?
N3 C24 C30 118.6(3) . . ?
N4 C24 C30 116.5(4) . . ?
C31 C30 C24 120.8(4) . . ?
C34 C30 C24 120.8(3) . . ?
C34 C30 C31 118.4(4) . . ?
C30 C31 H31 120.7 . . ?
C32 C31 C30 118.6(4) . . ?
C32 C31 H31 120.7 . . ?
N6 C32 C31 124.3(4) . . ?
N6 C32 H32 117.8 . . ?
C31 C32 H32 117.8 . . ?
N6 C33 H33 118.0 . . ?
N6 C33 C34 124.0(4) . . ?
C34 C33 H33 118.0 . . ?
C30 C34 C33 118.9(4) . . ?
C30 C34 H34 120.6 . . ?
C33 C34 H34 120.6 . . ?
C19 C20 H20 120.6 . . ?
C21 C20 C19 118.8(4) . . ?
C21 C20 H20 120.6 . . ?
N1 C21 C20 123.5(4) . . ?
N1 C21 H21 118.3 . . ?
C20 C21 H21 118.3 . . ?
O1 C1 C2 116.3(4) . . ?
O2 C1 O1 122.3(4) . . ?
O2 C1 C2 121.3(4) . . ?
C7 C2 C1 120.8(3) . . ?
C7 C2 C3 118.9(3) . . ?
C3 C2 C1 120.4(4) . . ?
C2 C7 H7 119.2 . . ?
C6 C7 C2 121.6(3) . . ?
C6 C7 H7 119.2 . . ?
C7 C6 C9 119.7(3) . . ?
C5 C6 C7 118.6(4) . . ?
C5 C6 C9 121.7(3) . . ?
C6 C5 H5 119.5 . . ?
C6 C5 C4 121.1(3) . . ?
C4 C5 H5 119.5 . . ?
C5 C4 C8 119.8(4) . . ?
C3 C4 C5 119.7(3) . . ?
C3 C4 C8 120.5(4) . . ?
C2 C3 H3 119.9 . . ?
C4 C3 C2 120.2(4) . . ?
C4 C3 H3 119.9 . . ?
O3 C8 C4 121.0(4) . . ?
O4 C8 O3 120.0(4) . . ?
O4 C8 C4 118.9(4) . . ?
O5 C9 C6 108.3(3) . . ?
O5 C9 H9A 110.0 . . ?
O5 C9 H9B 110.0 . . ?
C6 C9 H9A 110.0 . . ?
C6 C9 H9B 110.0 . . ?
H9A C9 H9B 108.4 . . ?
O5 C10 C15 124.8(4) . . ?
O5 C10 C11 115.3(4) . . ?
C15 C10 C11 119.8(4) . . ?
C10 C15 H15 120.9 . . ?
C10 C15 C14 118.1(4) . . ?
C14 C15 H15 120.9 . . ?
C15 C14 H14 118.7 . . ?
C13 C14 C15 122.5(5) . . ?
C13 C14 H14 118.7 . . ?
C14 C13 C12 118.8(4) . . ?
C14 C13 C16 119.4(5) . . ?
C12 C13 C16 121.7(5) . . ?
C13 C12 H12 119.8 . . ?
C11 C12 C13 120.5(5) . . ?
C11 C12 H12 119.8 . . ?
C10 C11 H11 119.9 . . ?
C12 C11 C10 120.2(4) . . ?
C12 C11 H11 119.9 . . ?
O6 C16 O7 121.8(5) . . ?
O6 C16 C13 119.6(5) . . ?
O7 C16 C13 118.6(5) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cd1 O1 C1 O2 -6.8(5) . . . . ?
Cd1 O1 C1 C2 172.2(3) . . . . ?
Cd1 O3 C8 O4 4.3(4) 1_455 . . . ?
Cd1 O3 C8 C4 -172.1(3) 1_455 . . . ?
Cd1 O4 C8 O3 -4.1(4) 1_455 . . . ?
Cd1 O4 C8 C4 172.4(3) 1_455 . . . ?
Cd1 N1 C17 C18 -172.9(4) . . . . ?
Cd1 N1 C21 C20 172.6(4) . . . . ?
Cd1 N6 C32 C31 173.6(4) 1_556 . . . ?
Cd1 N6 C33 C34 -175.7(4) 1_556 . . . ?
O1 C1 C2 C7 2.8(6) . . . . ?
O1 C1 C2 C3 -175.6(4) . . . . ?
O2 C1 C2 C7 -178.1(4) . . . . ?
O2 C1 C2 C3 3.5(7) . . . . ?
O5 C10 C15 C14 178.7(4) . . . . ?
O5 C10 C11 C12 -179.8(4) . . . . ?
N1 C17 C18 C19 1.5(8) . . . . ?
N2 C23 C25 C29 7.1(6) . . . . ?
N2 C23 C25 C26 -173.7(4) . . . . ?
N3 C23 C25 C29 -172.9(4) . . . . ?
N3 C23 C25 C26 6.3(6) . . . . ?
N3 C24 C30 C31 9.7(6) . . . . ?
N3 C24 C30 C34 -168.9(4) . . . . ?
N4 C24 C30 C31 -172.3(4) . . . . ?
N4 C24 C30 C34 9.0(6) . . . . ?
N5 C27 C26 C25 -0.9(10) . . . . ?
N6 C33 C34 C30 1.4(7) . . . . ?
C17 N1 C21 C20 -2.5(7) . . . . ?
C17 C18 C19 C22 174.4(4) . . . . ?
C17 C18 C19 C20 -3.6(7) . . . . ?
C18 C19 C22 N2 -1.2(6) . . . . ?
C18 C19 C22 N4 -178.8(4) . . . . ?
C18 C19 C20 C21 2.7(7) . . . . ?
C19 C20 C21 N1 0.5(7) . . . . ?
C22 N2 C23 N3 0.0(6) . . . . ?
C22 N2 C23 C25 179.9(3) . . . . ?
C22 N4 C24 N3 0.5(5) . . . . ?
C22 N4 C24 C30 -177.3(3) . . . . ?
C22 C19 C20 C21 -175.3(4) . . . . ?
C23 N2 C22 N4 -1.2(5) . . . . ?
C23 N2 C22 C19 -178.6(3) . . . . ?
C23 N3 C24 N4 -1.5(5) . . . . ?
C23 N3 C24 C30 176.2(3) . . . . ?
C23 C25 C29 C28 179.2(4) . . . . ?
C23 C25 C26 C27 -178.7(5) . . . . ?
C25 C29 C28 N5 -0.2(8) . . . . ?
C29 C25 C26 C27 0.6(7) . . . . ?
C28 N5 C27 C26 0.6(10) . . . . ?
C27 N5 C28 C29 0.0(8) . . . . ?
C26 C25 C29 C28 -0.1(7) . . . . ?
C24 N3 C23 N2 1.3(6) . . . . ?
C24 N3 C23 C25 -178.7(3) . . . . ?
C24 N4 C22 N2 1.0(6) . . . . ?
C24 N4 C22 C19 178.4(3) . . . . ?
C24 C30 C31 C32 -177.9(4) . . . . ?
C24 C30 C34 C33 176.9(4) . . . . ?
C30 C31 C32 N6 0.7(8) . . . . ?
C31 C30 C34 C33 -1.8(6) . . . . ?
C32 N6 C33 C34 0.0(7) . . . . ?
C33 N6 C32 C31 -1.1(7) . . . . ?
C34 C30 C31 C32 0.8(7) . . . . ?
C20 C19 C22 N2 176.7(4) . . . . ?
C20 C19 C22 N4 -0.9(5) . . . . ?
C21 N1 C17 C18 1.5(7) . . . . ?
C1 C2 C7 C6 -177.7(4) . . . . ?
C1 C2 C3 C4 178.8(4) . . . . ?
C2 C7 C6 C5 -1.0(6) . . . . ?
C2 C7 C6 C9 179.1(4) . . . . ?
C7 C2 C3 C4 0.3(6) . . . . ?
C7 C6 C5 C4 0.2(6) . . . . ?
C7 C6 C9 O5 96.6(4) . . . . ?
C6 C5 C4 C3 0.8(6) . . . . ?
C6 C5 C4 C8 -177.4(4) . . . . ?
C5 C6 C9 O5 -83.2(5) . . . . ?
C5 C4 C3 C2 -1.1(6) . . . . ?
C5 C4 C8 O3 -173.5(4) . . . . ?
C5 C4 C8 O4 10.0(6) . . . . ?
C3 C2 C7 C6 0.7(6) . . . . ?
C3 C4 C8 O3 8.3(6) . . . . ?
C3 C4 C8 O4 -168.2(4) . . . . ?
C8 C4 C3 C2 177.1(4) . . . . ?
C9 O5 C10 C15 4.0(6) . . . . ?
C9 O5 C10 C11 -176.9(4) . . . . ?
C9 C6 C5 C4 -179.9(4) . . . . ?
C10 O5 C9 C6 -169.9(3) . . . . ?
C10 C15 C14 C13 1.9(7) . . . . ?
C15 C10 C11 C12 -0.6(7) . . . . ?
C15 C14 C13 C12 -2.3(7) . . . . ?
C15 C14 C13 C16 175.7(4) . . . . ?
C14 C13 C12 C11 1.2(7) . . . . ?
C14 C13 C16 O6 -9.0(7) . . . . ?
C14 C13 C16 O7 170.6(5) . . . . ?
C13 C12 C11 C10 0.2(7) . . . . ?
C12 C13 C16 O6 169.0(5) . . . . ?
C12 C13 C16 O7 -11.4(7) . . . . ?
C11 C10 C15 C14 -0.4(7) . . . . ?
C16 C13 C12 C11 -176.7(4) . . . . ?

_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 0.500 0.500 0.500 35.6 16.4 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.289
_oxdiff_exptl_absorpt_empirical_full_min 0.707
