# Supplementary Information (SI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2025

####################################################################### 
# 
# 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_1
_database_code_depnum_ccdc_archive 'CCDC 2395512'
loop_
_audit_author_name
_audit_author_address
'Jhy-Der Chen'
;Chung Yuan Christian University
Taiwan
;
_audit_update_record             
;
2024-11-04 deposited with the CCDC.	2025-01-14 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C22 H17 Cd N2 O10'
_chemical_formula_weight         581.77

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   7.5267(6)
_cell_length_b                   11.4086(9)
_cell_length_c                   13.3971(10)
_cell_angle_alpha                114.8797(16)
_cell_angle_beta                 91.182(2)
_cell_angle_gamma                94.865(2)
_cell_volume                     1037.85(14)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    6016
_cell_measurement_theta_min      2.72
_cell_measurement_theta_max      28.11

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.862
_exptl_crystal_F_000             582
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    1.119
_shelx_estimated_absorpt_T_min   0.730
_shelx_estimated_absorpt_T_max   0.807
_exptl_absorpt_correction_type   multi_scan
_exptl_absorpt_correction_T_min  0.6477
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_process_details   'SADABS V2008/1 (Bruker AXS, 2008)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            12681
_diffrn_reflns_av_unetI/netI     0.0528
_diffrn_reflns_av_R_equivalents  0.0363
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         1.679
_diffrn_reflns_theta_max         28.152
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             5049
_reflns_number_gt                4025
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0223P)²+0.3013P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5049
_refine_ls_number_parameters     332
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0517
_refine_ls_R_factor_gt           0.0332
_refine_ls_wR_factor_ref         0.0663
_refine_ls_wR_factor_gt          0.0607
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_restrained_S_all      1.034
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd Cd -0.16705(3) 0.79378(2) 0.98305(2) 0.02673(7) Uani 1 1 d . . . . .
N1 N -0.2154(3) 0.5988(2) 0.99103(17) 0.0245(5) Uani 1 1 d . . . . .
O1 O -0.1165(3) 0.31608(19) 0.68067(15) 0.0407(6) Uani 1 1 d . . . . .
C1 C -0.2845(4) 0.5892(3) 1.0793(2) 0.0282(6) Uani 1 1 d . . . . .
H1A H -0.309331 0.664395 1.138901 0.034 Uiso 1 1 calc R U . . .
O2 O 0.0068(3) 0.70770(19) 0.84762(15) 0.0371(5) Uani 1 1 d . . . . .
N2 N -0.1613(3) 0.2534(2) 0.81900(17) 0.0268(5) Uani 1 1 d . . . . .
H2A H -0.165326 0.186470 0.833195 0.032 Uiso 1 1 calc R U . . .
C2 C -0.3195(4) 0.4718(3) 1.0840(2) 0.0311(7) Uani 1 1 d . . . . .
H2B H -0.367180 0.467579 1.146017 0.037 Uiso 1 1 calc R U . . .
C3 C -0.2835(4) 0.3601(3) 0.9958(2) 0.0291(6) Uani 1 1 d . . . . .
H3A H -0.308641 0.279587 0.997253 0.035 Uiso 1 1 calc R U . . .
O3 O -0.0285(3) 0.85754(18) 0.78429(16) 0.0339(5) Uani 1 1 d . . . . .
C4 C -0.2090(4) 0.3686(2) 0.9046(2) 0.0225(6) Uani 1 1 d . . . . .
O4 O 0.3232(3) 0.94072(18) 0.90286(14) 0.0288(4) Uani 1 1 d . . . . .
C5 C -0.1783(4) 0.4899(2) 0.9052(2) 0.0237(6) Uani 1 1 d . . . . .
H5A H -0.130461 0.496708 0.844132 0.028 Uiso 1 1 calc R U . . .
O5 O 0.2596(3) 1.09601(17) 0.85230(15) 0.0338(5) Uani 1 1 d . . . . .
O6 O 0.3417(3) 0.3808(2) 0.32692(16) 0.0472(6) Uani 1 1 d . . . . .
C6 C -0.1099(4) 0.2349(2) 0.7170(2) 0.0254(6) Uani 1 1 d . . . . .
O7 O 0.4715(3) 0.5656(2) 0.33723(15) 0.0370(5) Uani 1 1 d . . . . .
C7 C -0.0404(4) 0.1048(3) 0.6535(2) 0.0292(6) Uani 1 1 d . . . . .
H7A H -0.117282 0.038265 0.663257 0.035 Uiso 1 1 calc R U . . .
H7B H 0.078017 0.106652 0.684445 0.035 Uiso 1 1 calc R U . . .
C8 C -0.0304(4) 0.0676(2) 0.5309(2) 0.0281(6) Uani 1 1 d . . . . .
H8A H 0.052310 0.130878 0.520404 0.034 Uiso 1 1 calc R U . . .
H8B H -0.147181 0.069874 0.500099 0.034 Uiso 1 1 calc R U . . .
O8 O 0.6068(4) 0.7470(2) 0.34217(19) 0.0615(7) Uani 1 1 d . . . . .
O9 O -0.4143(3) 0.7829(3) 0.8836(2) 0.0454(7) Uani 1 1 d . . . . .
C9 C 0.0386(4) 0.7615(3) 0.7836(2) 0.0262(6) Uani 1 1 d . . . . .
O10 O 0.1063(3) 0.9203(2) 1.06643(19) 0.0327(5) Uani 1 1 d . . . . .
C10 C 0.1616(3) 0.6968(2) 0.6936(2) 0.0220(6) Uani 1 1 d . . . . .
C11 C 0.1324(4) 0.5637(3) 0.6378(2) 0.0260(6) Uani 1 1 d . . . . .
H11A H 0.062803 0.517091 0.668134 0.031 Uiso 1 1 calc R U . . .
C12 C 0.2049(4) 0.4974(3) 0.5372(2) 0.0278(6) Uani 1 1 d . . . . .
H12A H 0.184637 0.407396 0.501038 0.033 Uiso 1 1 calc R U . . .
C13 C 0.3062(4) 0.5650(3) 0.4914(2) 0.0243(6) Uani 1 1 d . . . . .
C14 C 0.3508(3) 0.7007(2) 0.5500(2) 0.0219(6) Uani 1 1 d . . . . .
C15 C 0.2842(3) 0.7687(2) 0.6553(2) 0.0206(5) Uani 1 1 d . . . . .
C16 C 0.3463(3) 0.9034(2) 0.7149(2) 0.0213(6) Uani 1 1 d . . . . .
C17 C 0.3048(3) 0.9844(2) 0.8328(2) 0.0229(6) Uani 1 1 d . . . . .
C18 C 0.4614(4) 0.9633(3) 0.6676(2) 0.0302(7) Uani 1 1 d . . . . .
H18A H 0.500311 1.051012 0.706661 0.036 Uiso 1 1 calc R U . . .
C19 C 0.5208(4) 0.8957(3) 0.5629(2) 0.0326(7) Uani 1 1 d . . . . .
H19A H 0.598395 0.938390 0.532956 0.039 Uiso 1 1 calc R U . . .
C20 C 0.4653(4) 0.7669(3) 0.5040(2) 0.0268(6) Uani 1 1 d . . . . .
C21 C 0.5219(4) 0.6985(3) 0.3916(2) 0.0362(7) Uani 1 1 d . . . . .
C22 C 0.3704(4) 0.4956(3) 0.3812(2) 0.0323(7) Uani 1 1 d . . . . .
H10C H 0.173(5) 0.924(3) 1.023(3) 0.050(12) Uiso 1 1 d . . . . .
H10D H 0.087(5) 0.996(4) 1.117(3) 0.078(14) Uiso 1 1 d . . . . .
H9C H -0.480(5) 0.836(4) 0.891(3) 0.060(13) Uiso 1 1 d . . . . .
H9D H -0.404(5) 0.742(4) 0.824(3) 0.056(13) Uiso 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
Cd O2 2.1876(19) . ?
Cd O5 2.1933(18) 2_577 ?
Cd O9 2.230(3) . ?
Cd N1 2.271(2) . ?
Cd O10 2.368(2) . ?
N1 C1 1.344(3) . ?
N1 C5 1.346(3) . ?
O1 C6 1.218(3) . ?
C1 C2 1.371(4) . ?
C1 H1A 0.9300 . ?
O2 C9 1.263(3) . ?
N2 C6 1.361(3) . ?
N2 C4 1.414(3) . ?
N2 H2A 0.8600 . ?
C2 C3 1.378(4) . ?
C2 H2B 0.9300 . ?
C3 C4 1.391(4) . ?
C3 H3A 0.9300 . ?
O3 C9 1.242(3) . ?
C4 C5 1.380(3) . ?
O4 C17 1.245(3) . ?
C5 H5A 0.9300 . ?
O5 C17 1.266(3) . ?
O6 C22 1.197(3) . ?
C6 C7 1.513(3) . ?
O7 C22 1.369(4) . ?
O7 C21 1.391(4) . ?
C7 C8 1.519(4) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 C8 1.528(5) 2_556 ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
O8 C21 1.191(4) . ?
O9 H9C 0.79(4) . ?
O9 H9D 0.75(4) . ?
C9 C10 1.506(3) . ?
O10 H10C 0.79(3) . ?
O10 H10D 0.87(4) . ?
C10 C11 1.377(3) . ?
C10 C15 1.426(4) . ?
C11 C12 1.389(4) . ?
C11 H11A 0.9300 . ?
C12 C13 1.367(4) . ?
C12 H12A 0.9300 . ?
C13 C14 1.416(4) . ?
C13 C22 1.466(3) . ?
C14 C20 1.413(4) . ?
C14 C15 1.420(3) . ?
C15 C16 1.431(3) . ?
C16 C18 1.381(4) . ?
C16 C17 1.512(3) . ?
C18 C19 1.391(4) . ?
C18 H18A 0.9300 . ?
C19 C20 1.365(4) . ?
C19 H19A 0.9300 . ?
C20 C21 1.468(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
O2 Cd O5 161.91(8) . 2_577 ?
O2 Cd O9 98.43(9) . . ?
O5 Cd O9 98.50(9) 2_577 . ?
O2 Cd N1 89.29(7) . . ?
O5 Cd N1 94.31(7) 2_577 . ?
O9 Cd N1 99.01(9) . . ?
O2 Cd O10 80.34(8) . . ?
O5 Cd O10 82.22(8) 2_577 . ?
O9 Cd O10 144.13(9) . . ?
N1 Cd O10 116.76(8) . . ?
C1 N1 C5 119.0(2) . . ?
C1 N1 Cd 121.13(17) . . ?
C5 N1 Cd 119.85(17) . . ?
N1 C1 C2 121.8(2) . . ?
N1 C1 H1A 119.1 . . ?
C2 C1 H1A 119.1 . . ?
C9 O2 Cd 119.60(18) . . ?
C6 N2 C4 128.4(2) . . ?
C6 N2 H2A 115.8 . . ?
C4 N2 H2A 115.8 . . ?
C1 C2 C3 119.3(3) . . ?
C1 C2 H2B 120.3 . . ?
C3 C2 H2B 120.3 . . ?
C2 C3 C4 119.5(3) . . ?
C2 C3 H3A 120.3 . . ?
C4 C3 H3A 120.3 . . ?
C5 C4 C3 118.1(2) . . ?
C5 C4 N2 123.7(2) . . ?
C3 C4 N2 118.1(2) . . ?
N1 C5 C4 122.2(2) . . ?
N1 C5 H5A 118.9 . . ?
C4 C5 H5A 118.9 . . ?
C17 O5 Cd 116.20(17) . 2_577 ?
O1 C6 N2 123.3(2) . . ?
O1 C6 C7 122.9(2) . . ?
N2 C6 C7 113.8(2) . . ?
C22 O7 C21 124.2(2) . . ?
C6 C7 C8 114.1(2) . . ?
C6 C7 H7A 108.7 . . ?
C8 C7 H7A 108.7 . . ?
C6 C7 H7B 108.7 . . ?
C8 C7 H7B 108.7 . . ?
H7A C7 H7B 107.6 . . ?
C7 C8 C8 112.2(3) . 2_556 ?
C7 C8 H8A 109.2 . . ?
C8 C8 H8A 109.2 2_556 . ?
C7 C8 H8B 109.2 . . ?
C8 C8 H8B 109.2 2_556 . ?
H8A C8 H8B 107.9 . . ?
Cd O9 H9C 130(3) . . ?
Cd O9 H9D 110(3) . . ?
H9C O9 H9D 111(4) . . ?
O3 C9 O2 126.4(2) . . ?
O3 C9 C10 117.3(2) . . ?
O2 C9 C10 116.1(2) . . ?
Cd O10 H10C 113(3) . . ?
Cd O10 H10D 111(3) . . ?
H10C O10 H10D 114(3) . . ?
C11 C10 C15 120.2(2) . . ?
C11 C10 C9 116.7(2) . . ?
C15 C10 C9 122.4(2) . . ?
C10 C11 C12 121.3(3) . . ?
C10 C11 H11A 119.3 . . ?
C12 C11 H11A 119.3 . . ?
C13 C12 C11 119.8(2) . . ?
C13 C12 H12A 120.1 . . ?
C11 C12 H12A 120.1 . . ?
C12 C13 C14 120.5(2) . . ?
C12 C13 C22 119.5(2) . . ?
C14 C13 C22 120.1(2) . . ?
C20 C14 C13 119.4(2) . . ?
C20 C14 C15 120.5(2) . . ?
C13 C14 C15 120.1(2) . . ?
C14 C15 C10 117.2(2) . . ?
C14 C15 C16 117.6(2) . . ?
C10 C15 C16 125.2(2) . . ?
C18 C16 C15 119.7(2) . . ?
C18 C16 C17 116.5(2) . . ?
C15 C16 C17 123.6(2) . . ?
O4 C17 O5 125.2(2) . . ?
O4 C17 C16 119.4(2) . . ?
O5 C17 C16 115.4(2) . . ?
C16 C18 C19 121.7(3) . . ?
C16 C18 H18A 119.1 . . ?
C19 C18 H18A 119.1 . . ?
C20 C19 C18 120.1(3) . . ?
C20 C19 H19A 119.9 . . ?
C18 C19 H19A 119.9 . . ?
C19 C20 C14 120.3(2) . . ?
C19 C20 C21 119.5(3) . . ?
C14 C20 C21 120.3(3) . . ?
O8 C21 O7 116.8(3) . . ?
O8 C21 C20 125.7(3) . . ?
O7 C21 C20 117.5(3) . . ?
O6 C22 O7 117.4(2) . . ?
O6 C22 C13 124.3(3) . . ?
O7 C22 C13 118.3(2) . . ?

_refine_diff_density_max         0.485
_refine_diff_density_min         -0.509
_refine_diff_density_rms         0.089

####################################################################### 
# 
# 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_6
_database_code_depnum_ccdc_archive 'CCDC 2395518'
loop_
_audit_author_name
_audit_author_address
'Jhy-Der Chen'
;Chung Yuan Christian University
Taiwan
;
_audit_update_record             
;
2024-11-04 deposited with the CCDC.	2025-01-14 downloaded from the CCDC.
;




_audit_creation_method           SHELXL-2019/1
_shelx_SHELXL_version_number     2019/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C42 H34 N4 O22 Zn2'
_chemical_formula_weight         1077.47

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'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   6.546(4)
_cell_length_b                   12.633(7)
_cell_length_c                   12.865(7)
_cell_angle_alpha                97.026(19)
_cell_angle_beta                 95.24(2)
_cell_angle_gamma                96.96(2)
_cell_volume                     1041.9(10)
_cell_formula_units_Z            1
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    4352
_cell_measurement_theta_min      3.15
_cell_measurement_theta_max      25.14

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.717
_exptl_crystal_F_000             550
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    1.249
_shelx_estimated_absorpt_T_min   0.706
_shelx_estimated_absorpt_T_max   0.885
_exptl_absorpt_correction_type   multi_scan
_exptl_absorpt_correction_T_min  0.5945
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_process_details   'sadabs v2008/1(bruker axs, 2008)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            20920
_diffrn_reflns_av_unetI/netI     0.0766
_diffrn_reflns_av_R_equivalents  0.0829
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         1.604
_diffrn_reflns_theta_max         25.997
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             4092
_reflns_number_gt                2808
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2019/1 (Sheldrick, 2019)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0426P)²+0.1291P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4092
_refine_ls_number_parameters     316
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0857
_refine_ls_R_factor_gt           0.0463
_refine_ls_wR_factor_ref         0.1029
_refine_ls_wR_factor_gt          0.0899
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_restrained_S_all      1.027
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn Zn 0.60898(7) 0.80510(4) 0.53546(3) 0.02632(15) Uani 1 1 d . . . . .
O1 O 0.5806(4) 0.6254(2) 0.9620(2) 0.0398(7) Uani 1 1 d . . . . .
O2 O 0.5082(4) 0.7512(2) 0.36494(19) 0.0293(6) Uani 1 1 d . . . . .
O3 O 0.6503(4) 0.9174(2) 0.41854(19) 0.0307(6) Uani 1 1 d . . . . .
O4 O 0.1668(4) 0.87904(19) 0.35248(18) 0.0264(6) Uani 1 1 d . . . . .
O5 O 0.0189(4) 0.7085(2) 0.3245(2) 0.0384(7) Uani 1 1 d . . . . .
O6 O 0.1401(5) 0.7455(3) -0.2106(2) 0.0732(11) Uani 1 1 d . . . . .
O7 O 0.4532(4) 0.8315(2) -0.1627(2) 0.0424(7) Uani 1 1 d . . . . .
O8 O 0.7654(5) 0.9179(3) -0.1226(2) 0.0514(8) Uani 1 1 d . . . . .
O9 O 0.7503(4) 0.9129(2) 0.65970(19) 0.0391(7) Uani 1 1 d . . . . .
H9B H 0.802039 0.880422 0.707745 0.047 Uiso 1 1 d R U . . .
H9C H 0.842819 0.954372 0.636705 0.047 Uiso 1 1 d R U . . .
O10 O 0.3164(4) 0.8643(2) 0.55013(19) 0.0307(6) Uani 1 1 d . . . . .
H10B H 0.252044 0.864244 0.489660 0.037 Uiso 1 1 d R U . . .
H10C H 0.335134 0.928104 0.582370 0.037 Uiso 1 1 d R U . . .
O11 O 0.8937(4) 0.7488(2) 0.51787(19) 0.0327(6) Uani 1 1 d . . . . .
H11B H 0.991571 0.791009 0.555101 0.039 Uiso 1 1 d R U . . .
H11C H 0.918411 0.743119 0.453831 0.039 Uiso 1 1 d R U . . .
N1 N 0.5061(5) 0.6672(2) 0.5963(2) 0.0262(7) Uani 1 1 d . . . . .
N2 N 0.6024(5) 0.4592(2) 0.8805(2) 0.0333(8) Uani 1 1 d . . . . .
H2A H 0.575068 0.391321 0.883234 0.040 Uiso 1 1 calc R U . . .
C1 C 0.3189(6) 0.6145(3) 0.5632(3) 0.0370(10) Uani 1 1 d . . . . .
H1A H 0.236511 0.640226 0.511696 0.044 Uiso 1 1 calc R U . . .
C2 C 0.2434(7) 0.5232(3) 0.6028(4) 0.0485(12) Uani 1 1 d . . . . .
H2B H 0.111384 0.488147 0.578479 0.058 Uiso 1 1 calc R U . . .
C3 C 0.3637(6) 0.4838(3) 0.6785(3) 0.0381(10) Uani 1 1 d . . . . .
H3A H 0.313143 0.422341 0.706195 0.046 Uiso 1 1 calc R U . . .
C4 C 0.5582(6) 0.5356(3) 0.7128(3) 0.0245(8) Uani 1 1 d . . . . .
C5 C 0.6233(6) 0.6274(3) 0.6705(3) 0.0263(9) Uani 1 1 d . . . . .
H5A H 0.754566 0.663836 0.694243 0.032 Uiso 1 1 calc R U . . .
C6 C 0.7018(6) 0.4939(3) 0.7919(3) 0.0307(9) Uani 1 1 d . . . . .
H6A H 0.759361 0.433771 0.756632 0.037 Uiso 1 1 calc R U . . .
H6B H 0.815673 0.550115 0.818185 0.037 Uiso 1 1 calc R U . . .
C7 C 0.5519(6) 0.5275(3) 0.9572(3) 0.0274(9) Uani 1 1 d . . . . .
C8 C 0.5660(5) 0.8445(3) 0.3470(3) 0.0229(8) Uani 1 1 d . . . . .
C9 C 0.5485(5) 0.8688(3) 0.2350(3) 0.0205(8) Uani 1 1 d . . . . .
C10 C 0.3744(5) 0.8262(3) 0.1601(3) 0.0213(8) Uani 1 1 d . . . . .
C11 C 0.1801(5) 0.7797(3) 0.1865(3) 0.0228(8) Uani 1 1 d . . . . .
C12 C 0.1201(5) 0.7884(3) 0.2976(3) 0.0243(8) Uani 1 1 d . . . . .
C13 C 0.0293(6) 0.7329(3) 0.1076(3) 0.0314(9) Uani 1 1 d . . . . .
H13A H -0.094751 0.699265 0.125121 0.038 Uiso 1 1 calc R U . . .
C14 C 0.0577(6) 0.7347(3) 0.0020(3) 0.0355(10) Uani 1 1 d . . . . .
H14A H -0.047443 0.702479 -0.049762 0.043 Uiso 1 1 calc R U . . .
C15 C 0.2374(6) 0.7830(3) -0.0264(3) 0.0296(9) Uani 1 1 d . . . . .
C16 C 0.2633(7) 0.7830(4) -0.1384(3) 0.0424(11) Uani 1 1 d . . . . .
C17 C 0.3989(5) 0.8301(3) 0.0519(3) 0.0230(8) Uani 1 1 d . . . . .
C18 C 0.5842(6) 0.8805(3) 0.0223(3) 0.0240(8) Uani 1 1 d . . . . .
C19 C 0.6147(7) 0.8789(3) -0.0893(3) 0.0336(10) Uani 1 1 d . . . . .
C20 C 0.7392(6) 0.9292(3) 0.0960(3) 0.0302(9) Uani 1 1 d . . . . .
H20A H 0.856676 0.967017 0.075698 0.036 Uiso 1 1 calc R U . . .
C21 C 0.7216(6) 0.9224(3) 0.2031(3) 0.0267(9) Uani 1 1 d . . . . .
H21A H 0.829385 0.954973 0.253242 0.032 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn O9 2.039(3) . ?
Zn N1 2.061(3) . ?
Zn O11 2.095(3) . ?
Zn O10 2.154(3) . ?
Zn O3 2.203(3) . ?
Zn O2 2.230(3) . ?
Zn C8 2.532(4) . ?
O1 C7 1.222(4) . ?
O2 C8 1.249(4) . ?
O3 C8 1.255(4) . ?
O4 C12 1.257(4) . ?
O5 C12 1.242(4) . ?
O6 C16 1.184(5) . ?
O7 C19 1.376(5) . ?
O7 C16 1.397(5) . ?
O8 C19 1.188(5) . ?
O9 H9B 0.8501 . ?
O9 H9C 0.8500 . ?
O10 H10B 0.8500 . ?
O10 H10C 0.8499 . ?
O11 H11B 0.8500 . ?
O11 H11C 0.8501 . ?
N1 C1 1.328(5) . ?
N1 C5 1.353(4) . ?
N2 C7 1.322(5) . ?
N2 C6 1.450(4) . ?
N2 H2A 0.8600 . ?
C1 C2 1.373(5) . ?
C1 H1A 0.9300 . ?
C2 C3 1.375(6) . ?
C2 H2B 0.9300 . ?
C3 C4 1.367(5) . ?
C3 H3A 0.9300 . ?
C4 C5 1.378(5) . ?
C4 C6 1.508(5) . ?
C5 H5A 0.9300 . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C7 C7 1.538(7) 2_667 ?
C8 C9 1.507(5) . ?
C9 C21 1.371(5) . ?
C9 C10 1.429(5) . ?
C10 C17 1.421(5) . ?
C10 C11 1.423(5) . ?
C11 C13 1.372(5) . ?
C11 C12 1.512(5) . ?
C13 C14 1.390(5) . ?
C13 H13A 0.9300 . ?
C14 C15 1.360(5) . ?
C14 H14A 0.9300 . ?
C15 C17 1.412(5) . ?
C15 C16 1.467(5) . ?
C17 C18 1.406(5) . ?
C18 C20 1.355(5) . ?
C18 C19 1.466(5) . ?
C20 C21 1.406(5) . ?
C20 H20A 0.9300 . ?
C21 H21A 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
O9 Zn N1 106.53(12) . . ?
O9 Zn O11 88.80(11) . . ?
N1 Zn O11 89.80(11) . . ?
O9 Zn O10 91.74(11) . . ?
N1 Zn O10 91.18(11) . . ?
O11 Zn O10 178.70(10) . . ?
O9 Zn O3 94.65(11) . . ?
N1 Zn O3 158.62(11) . . ?
O11 Zn O3 93.62(10) . . ?
O10 Zn O3 85.16(9) . . ?
O9 Zn O2 153.77(10) . . ?
N1 Zn O2 99.67(11) . . ?
O11 Zn O2 90.02(10) . . ?
O10 Zn O2 88.97(9) . . ?
O3 Zn O2 59.27(10) . . ?
O9 Zn C8 124.37(12) . . ?
N1 Zn C8 129.08(12) . . ?
O11 Zn C8 92.77(10) . . ?
O10 Zn C8 85.95(10) . . ?
O3 Zn C8 29.73(10) . . ?
O2 Zn C8 29.56(10) . . ?
C8 O2 Zn 88.7(2) . . ?
C8 O3 Zn 89.8(2) . . ?
C19 O7 C16 124.6(3) . . ?
Zn O9 H9B 110.5 . . ?
Zn O9 H9C 107.6 . . ?
H9B O9 H9C 111.4 . . ?
Zn O10 H10B 110.4 . . ?
Zn O10 H10C 110.3 . . ?
H10B O10 H10C 108.7 . . ?
Zn O11 H11B 110.7 . . ?
Zn O11 H11C 111.0 . . ?
H11B O11 H11C 109.0 . . ?
C1 N1 C5 117.8(3) . . ?
C1 N1 Zn 120.1(3) . . ?
C5 N1 Zn 122.1(2) . . ?
C7 N2 C6 122.8(3) . . ?
C7 N2 H2A 118.6 . . ?
C6 N2 H2A 118.6 . . ?
N1 C1 C2 121.9(4) . . ?
N1 C1 H1A 119.1 . . ?
C2 C1 H1A 119.1 . . ?
C1 C2 C3 119.8(4) . . ?
C1 C2 H2B 120.1 . . ?
C3 C2 H2B 120.1 . . ?
C4 C3 C2 119.4(4) . . ?
C4 C3 H3A 120.3 . . ?
C2 C3 H3A 120.3 . . ?
C3 C4 C5 117.7(3) . . ?
C3 C4 C6 122.2(3) . . ?
C5 C4 C6 120.0(3) . . ?
N1 C5 C4 123.3(3) . . ?
N1 C5 H5A 118.3 . . ?
C4 C5 H5A 118.3 . . ?
N2 C6 C4 113.7(3) . . ?
N2 C6 H6A 108.8 . . ?
C4 C6 H6A 108.8 . . ?
N2 C6 H6B 108.8 . . ?
C4 C6 H6B 108.8 . . ?
H6A C6 H6B 107.7 . . ?
O1 C7 N2 125.0(4) . . ?
O1 C7 C7 121.3(4) . 2_667 ?
N2 C7 C7 113.7(4) . 2_667 ?
O2 C8 O3 122.2(3) . . ?
O2 C8 C9 119.1(3) . . ?
O3 C8 C9 118.6(3) . . ?
O2 C8 Zn 61.72(18) . . ?
O3 C8 Zn 60.49(18) . . ?
C9 C8 Zn 178.0(3) . . ?
C21 C9 C10 120.1(3) . . ?
C21 C9 C8 116.3(3) . . ?
C10 C9 C8 123.0(3) . . ?
C17 C10 C11 118.2(3) . . ?
C17 C10 C9 117.3(3) . . ?
C11 C10 C9 124.5(3) . . ?
C13 C11 C10 119.5(3) . . ?
C13 C11 C12 116.8(3) . . ?
C10 C11 C12 123.4(3) . . ?
O5 C12 O4 125.8(3) . . ?
O5 C12 C11 117.7(3) . . ?
O4 C12 C11 116.3(3) . . ?
C11 C13 C14 121.6(4) . . ?
C11 C13 H13A 119.2 . . ?
C14 C13 H13A 119.2 . . ?
C15 C14 C13 120.7(4) . . ?
C15 C14 H14A 119.6 . . ?
C13 C14 H14A 119.6 . . ?
C14 C15 C17 119.8(3) . . ?
C14 C15 C16 119.5(4) . . ?
C17 C15 C16 120.7(4) . . ?
O6 C16 O7 116.5(4) . . ?
O6 C16 C15 126.7(4) . . ?
O7 C16 C15 116.8(4) . . ?
C18 C17 C15 119.7(3) . . ?
C18 C17 C10 120.2(3) . . ?
C15 C17 C10 120.1(3) . . ?
C20 C18 C17 120.9(3) . . ?
C20 C18 C19 118.8(4) . . ?
C17 C18 C19 120.3(3) . . ?
O8 C19 O7 116.5(4) . . ?
O8 C19 C18 125.7(4) . . ?
O7 C19 C18 117.8(4) . . ?
C18 C20 C21 119.7(3) . . ?
C18 C20 H20A 120.2 . . ?
C21 C20 H20A 120.2 . . ?
C9 C21 C20 121.2(3) . . ?
C9 C21 H21A 119.4 . . ?
C20 C21 H21A 119.4 . . ?

_refine_diff_density_max         0.394
_refine_diff_density_min         -0.494
_refine_diff_density_rms         0.082

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

data_3
_database_code_depnum_ccdc_archive 'CCDC 2395514'
loop_
_audit_author_name
_audit_author_address
'Jhy-Der Chen'
;Chung Yuan Christian University
Taiwan
;
_audit_update_record             
;
2024-11-04 deposited with the CCDC.	2025-01-14 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/1
_shelx_SHELXL_version_number     2019/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C21 H17 Cd N2 O11'
_chemical_formula_weight         585.77

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.328(3)
_cell_length_b                   10.399(3)
_cell_length_c                   12.543(4)
_cell_angle_alpha                95.415(6)
_cell_angle_beta                 97.524(6)
_cell_angle_gamma                92.705(9)
_cell_volume                     1070.1(6)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    9989
_cell_measurement_theta_min      2.44
_cell_measurement_theta_max      28.34

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.818
_exptl_crystal_F_000             586
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    1.089
_shelx_estimated_absorpt_T_min   0.736
_shelx_estimated_absorpt_T_max   0.899
_exptl_absorpt_correction_type   multi_scan
_exptl_absorpt_correction_T_min  0.5794
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_process_details   'SADABS V2008/1 (Bruker AXS, 2008)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            18479
_diffrn_reflns_av_unetI/netI     0.0347
_diffrn_reflns_av_R_equivalents  0.0418
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         1.646
_diffrn_reflns_theta_max         25.992
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             4203
_reflns_number_gt                3718
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2019/1 (Sheldrick, 2019)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0749P)²+2.0348P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4203
_refine_ls_number_parameters     316
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0565
_refine_ls_R_factor_gt           0.0493
_refine_ls_wR_factor_ref         0.1334
_refine_ls_wR_factor_gt          0.1295
_refine_ls_goodness_of_fit_ref   1.123
_refine_ls_restrained_S_all      1.123
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd Cd 0.71748(4) 0.34935(3) 0.00717(3) 0.02951(15) Uani 1 1 d . . . . .
O1 O 0.8941(6) 0.1441(4) 0.3633(3) 0.0559(12) Uani 1 1 d . . . . .
O2 O 0.7174(5) 0.4290(4) 0.1783(3) 0.0411(9) Uani 1 1 d . . . . .
O3 O 0.4564(5) 0.4057(4) 0.2028(3) 0.0412(9) Uani 1 1 d . . . . .
O4 O 0.2593(5) 0.6665(4) 0.1743(3) 0.0396(9) Uani 1 1 d . . . . .
O5 O 0.5151(4) 0.6743(3) 0.1466(3) 0.0357(8) Uani 1 1 d . . . . .
O6 O 0.5796(7) 0.9212(5) 0.7061(3) 0.0710(15) Uani 1 1 d . . . . .
O7 O 0.7567(5) 0.7700(4) 0.7115(3) 0.0448(9) Uani 1 1 d . . . . .
O8 O 0.9098(5) 0.6056(5) 0.7316(3) 0.0552(11) Uani 1 1 d . . . . .
O9 O 0.9889(5) 0.3635(5) 0.0512(3) 0.0559(12) Uani 1 1 d . . . . .
H9B H 1.019722 0.406709 0.112201 0.067 Uiso 1 1 d R U . . .
H9C H 1.039992 0.391289 0.002811 0.067 Uiso 1 1 d R U . . .
O10 O 0.6968(4) 0.5703(3) -0.0082(3) 0.0349(8) Uani 1 1 d . . . . .
H10B H 0.622194 0.595884 0.027511 0.042 Uiso 1 1 d R U . . .
H10C H 0.665565 0.579101 -0.074259 0.042 Uiso 1 1 d R U . . .
N1 N 0.7174(6) 0.1396(4) 0.0386(4) 0.0428(11) Uani 1 1 d . . . . .
N2 N 0.8711(7) -0.0498(4) 0.2617(4) 0.0454(12) Uani 1 1 d . . . . .
H2A H 0.885093 -0.130763 0.265168 0.055 Uiso 1 1 calc R U . . .
C1 C 0.6967(9) 0.0452(6) -0.0432(5) 0.0573(18) Uani 1 1 d . . . . .
H1A H 0.656320 0.064641 -0.112120 0.069 Uiso 1 1 calc R U . . .
C2 C 0.7336(12) -0.0794(6) -0.0277(5) 0.072(2) Uani 1 1 d . . . . .
H2B H 0.718945 -0.143275 -0.085884 0.086 Uiso 1 1 calc R U . . .
C3 C 0.7921(10) -0.1096(6) 0.0732(5) 0.0593(19) Uani 1 1 d . . . . .
H3A H 0.818282 -0.193727 0.084322 0.071 Uiso 1 1 calc R U . . .
C4 C 0.8117(8) -0.0132(5) 0.1588(4) 0.0397(12) Uani 1 1 d . . . . .
C5 C 0.7729(8) 0.1106(5) 0.1379(4) 0.0413(13) Uani 1 1 d . . . . .
H5A H 0.785753 0.175992 0.194888 0.050 Uiso 1 1 calc R U . . .
C6 C 0.9084(7) 0.0281(5) 0.3555(4) 0.0390(12) Uani 1 1 d . . . . .
C7 C 0.9663(9) -0.0428(6) 0.4509(5) 0.0535(17) Uani 1 1 d . . . . .
H7A H 0.876323 -0.096539 0.467538 0.064 Uiso 1 1 calc R U . . .
H7B H 1.049087 -0.099709 0.431220 0.064 Uiso 1 1 calc R U . . .
C8 C 0.5999(6) 0.4432(4) 0.2326(4) 0.0303(11) Uani 1 1 d . . . . .
C9 C 0.6478(6) 0.5067(4) 0.3460(4) 0.0266(9) Uani 1 1 d . . . . .
C10 C 0.7579(6) 0.4434(5) 0.4110(4) 0.0331(11) Uani 1 1 d . . . . .
H10A H 0.799596 0.368361 0.382154 0.040 Uiso 1 1 calc R U . . .
C11 C 0.8085(6) 0.4894(5) 0.5193(4) 0.0356(11) Uani 1 1 d . . . . .
H11A H 0.881791 0.444769 0.562143 0.043 Uiso 1 1 calc R U . . .
C12 C 0.7489(6) 0.6009(5) 0.5616(4) 0.0302(10) Uani 1 1 d . . . . .
C13 C 0.6314(6) 0.6667(4) 0.4983(4) 0.0268(10) Uani 1 1 d . . . . .
C14 C 0.5787(6) 0.6203(4) 0.3881(4) 0.0267(10) Uani 1 1 d . . . . .
C15 C 0.4603(6) 0.6921(4) 0.3292(4) 0.0267(10) Uani 1 1 d . . . . .
C16 C 0.4085(6) 0.6715(4) 0.2086(4) 0.0289(10) Uani 1 1 d . . . . .
C17 C 0.3918(7) 0.7937(5) 0.3816(4) 0.0355(11) Uani 1 1 d . . . . .
H17A H 0.309032 0.834856 0.343712 0.043 Uiso 1 1 calc R U . . .
C18 C 0.4433(7) 0.8366(5) 0.4905(4) 0.0407(13) Uani 1 1 d . . . . .
H18A H 0.394767 0.905141 0.524165 0.049 Uiso 1 1 calc R U . . .
C19 C 0.5652(7) 0.7773(5) 0.5470(4) 0.0328(11) Uani 1 1 d . . . . .
C20 C 0.6279(8) 0.8296(5) 0.6588(4) 0.0428(13) Uani 1 1 d . . . . .
C21 C 0.8102(6) 0.6551(6) 0.6725(4) 0.0380(12) Uani 1 1 d . . . . .
O11 O 0.9551(6) -0.3207(4) 0.2508(4) 0.0640(13) Uani 1 1 d . . . . .
H11B H 0.877369 -0.378034 0.246654 0.077 Uiso 1 1 d R U . . .
H11C H 1.044976 -0.351844 0.272284 0.077 Uiso 1 1 d R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cd O2 2.226(4) . ?
Cd O9 2.250(4) . ?
Cd N1 2.253(5) . ?
Cd O4 2.300(4) 2_665 ?
Cd O10 2.336(4) . ?
Cd O5 2.534(4) 2_665 ?
Cd C16 2.756(5) 2_665 ?
O1 C6 1.213(6) . ?
O2 C8 1.270(6) . ?
O3 C8 1.238(6) . ?
O4 C16 1.257(6) . ?
O5 C16 1.256(6) . ?
O6 C20 1.188(7) . ?
O7 C21 1.365(7) . ?
O7 C20 1.388(7) . ?
O8 C21 1.206(7) . ?
O9 H9B 0.8521 . ?
O9 H9C 0.8498 . ?
O10 H10B 0.8509 . ?
O10 H10C 0.8501 . ?
N1 C5 1.338(7) . ?
N1 C1 1.339(7) . ?
N2 C6 1.356(7) . ?
N2 C4 1.413(7) . ?
N2 H2A 0.8600 . ?
C1 C2 1.372(9) . ?
C1 H1A 0.9300 . ?
C2 C3 1.366(9) . ?
C2 H2B 0.9300 . ?
C3 C4 1.386(8) . ?
C3 H3A 0.9300 . ?
C4 C5 1.383(7) . ?
C5 H5A 0.9300 . ?
C6 C7 1.503(8) . ?
C7 C7 1.480(11) 2_756 ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 C9 1.506(6) . ?
C9 C10 1.378(7) . ?
C9 C14 1.425(6) . ?
C10 C11 1.401(7) . ?
C10 H10A 0.9300 . ?
C11 C12 1.371(7) . ?
C11 H11A 0.9300 . ?
C12 C13 1.420(7) . ?
C12 C21 1.467(7) . ?
C13 C19 1.419(7) . ?
C13 C14 1.426(6) . ?
C14 C15 1.436(6) . ?
C15 C17 1.377(7) . ?
C15 C16 1.509(6) . ?
C17 C18 1.400(7) . ?
C17 H17A 0.9300 . ?
C18 C19 1.366(8) . ?
C18 H18A 0.9300 . ?
C19 C20 1.474(7) . ?
O11 H11B 0.8525 . ?
O11 H11C 0.8510 . ?

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 Cd O9 84.17(15) . . ?
O2 Cd N1 96.29(15) . . ?
O9 Cd N1 88.63(19) . . ?
O2 Cd O4 162.04(15) . 2_665 ?
O9 Cd O4 91.42(14) . 2_665 ?
N1 Cd O4 101.01(15) . 2_665 ?
O2 Cd O10 77.86(13) . . ?
O9 Cd O10 94.90(15) . . ?
N1 Cd O10 172.79(15) . . ?
O4 Cd O10 85.21(13) 2_665 . ?
O2 Cd O5 128.63(13) . 2_665 ?
O9 Cd O5 145.34(13) . 2_665 ?
N1 Cd O5 97.15(14) . 2_665 ?
O4 Cd O5 53.92(12) 2_665 2_665 ?
O10 Cd O5 83.51(12) . 2_665 ?
O2 Cd C16 151.58(14) . 2_665 ?
O9 Cd C16 118.31(15) . 2_665 ?
N1 Cd C16 101.10(15) . 2_665 ?
O4 Cd C16 26.90(14) 2_665 2_665 ?
O10 Cd C16 82.76(12) . 2_665 ?
O5 Cd C16 27.04(13) 2_665 2_665 ?
C8 O2 Cd 130.0(3) . . ?
C16 O4 Cd 97.2(3) . 2_665 ?
C16 O5 Cd 86.4(3) . 2_665 ?
C21 O7 C20 123.5(4) . . ?
Cd O9 H9B 112.7 . . ?
Cd O9 H9C 114.0 . . ?
H9B O9 H9C 110.6 . . ?
Cd O10 H10B 107.7 . . ?
Cd O10 H10C 107.6 . . ?
H10B O10 H10C 107.2 . . ?
C5 N1 C1 119.0(5) . . ?
C5 N1 Cd 118.5(3) . . ?
C1 N1 Cd 121.0(4) . . ?
C6 N2 C4 127.5(5) . . ?
C6 N2 H2A 116.3 . . ?
C4 N2 H2A 116.3 . . ?
N1 C1 C2 121.6(5) . . ?
N1 C1 H1A 119.2 . . ?
C2 C1 H1A 119.2 . . ?
C3 C2 C1 119.9(6) . . ?
C3 C2 H2B 120.1 . . ?
C1 C2 H2B 120.1 . . ?
C2 C3 C4 119.1(6) . . ?
C2 C3 H3A 120.5 . . ?
C4 C3 H3A 120.5 . . ?
C5 C4 C3 118.3(5) . . ?
C5 C4 N2 124.9(5) . . ?
C3 C4 N2 116.8(5) . . ?
N1 C5 C4 122.2(5) . . ?
N1 C5 H5A 118.9 . . ?
C4 C5 H5A 118.9 . . ?
O1 C6 N2 123.8(5) . . ?
O1 C6 C7 122.5(5) . . ?
N2 C6 C7 113.7(5) . . ?
C7 C7 C6 114.0(6) 2_756 . ?
C7 C7 H7A 108.7 2_756 . ?
C6 C7 H7A 108.7 . . ?
C7 C7 H7B 108.7 2_756 . ?
C6 C7 H7B 108.7 . . ?
H7A C7 H7B 107.6 . . ?
O3 C8 O2 126.6(5) . . ?
O3 C8 C9 119.0(4) . . ?
O2 C8 C9 114.4(4) . . ?
C10 C9 C14 120.7(4) . . ?
C10 C9 C8 115.7(4) . . ?
C14 C9 C8 123.5(4) . . ?
C9 C10 C11 121.5(5) . . ?
C9 C10 H10A 119.2 . . ?
C11 C10 H10A 119.2 . . ?
C12 C11 C10 119.4(5) . . ?
C12 C11 H11A 120.3 . . ?
C10 C11 H11A 120.3 . . ?
C11 C12 C13 120.8(4) . . ?
C11 C12 C21 119.7(5) . . ?
C13 C12 C21 119.5(5) . . ?
C19 C13 C12 119.1(4) . . ?
C19 C13 C14 120.7(4) . . ?
C12 C13 C14 120.2(4) . . ?
C9 C14 C13 117.3(4) . . ?
C9 C14 C15 125.7(4) . . ?
C13 C14 C15 117.0(4) . . ?
C17 C15 C14 120.1(4) . . ?
C17 C15 C16 114.8(4) . . ?
C14 C15 C16 125.0(4) . . ?
O5 C16 O4 122.3(4) . . ?
O5 C16 C15 118.9(4) . . ?
O4 C16 C15 118.3(4) . . ?
O5 C16 Cd 66.6(3) . 2_665 ?
O4 C16 Cd 55.9(2) . 2_665 ?
C15 C16 Cd 173.2(3) . 2_665 ?
C15 C17 C18 121.8(5) . . ?
C15 C17 H17A 119.1 . . ?
C18 C17 H17A 119.1 . . ?
C19 C18 C17 119.7(5) . . ?
C19 C18 H18A 120.2 . . ?
C17 C18 H18A 120.2 . . ?
C18 C19 C13 120.3(5) . . ?
C18 C19 C20 119.3(5) . . ?
C13 C19 C20 120.3(5) . . ?
O6 C20 O7 117.5(5) . . ?
O6 C20 C19 125.0(6) . . ?
O7 C20 C19 117.5(5) . . ?
O8 C21 O7 117.1(5) . . ?
O8 C21 C12 123.8(5) . . ?
O7 C21 C12 119.1(5) . . ?
H11B O11 H11C 110.4 . . ?

_refine_diff_density_max         2.213
_refine_diff_density_min         -0.778
_refine_diff_density_rms         0.167

####################################################################### 
# 
# 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_5b
_database_code_depnum_ccdc_archive 'CCDC 2395517'
loop_
_audit_author_name
_audit_author_address
'Jhy-Der Chen'
;Chung Yuan Christian University
Taiwan
;
_audit_update_record             
;
2024-11-04 deposited with the CCDC.	2025-01-14 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/1
_shelx_SHELXL_version_number     2019/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C38 H22 Cd N4 O14'
_chemical_formula_weight         870.99

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.24(3)
_cell_length_b                   12.29(4)
_cell_length_c                   13.58(5)
_cell_angle_alpha                97.39(9)
_cell_angle_beta                 99.45(13)
_cell_angle_gamma                104.61(11)
_cell_volume                     1604(10)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    3659
_cell_measurement_theta_min      2.24
_cell_measurement_theta_max      25.72

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.803
_exptl_crystal_F_000             876
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    0.769
_shelx_estimated_absorpt_T_min   0.802
_shelx_estimated_absorpt_T_max   0.927
_exptl_absorpt_correction_type   multi_scan
_exptl_absorpt_correction_T_min  0.5371
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_process_details   'SADABS V2008/1 (Bruker AXS, 2008)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            12175
_diffrn_reflns_av_unetI/netI     0.0680
_diffrn_reflns_av_R_equivalents  0.0430
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         1.740
_diffrn_reflns_theta_max         25.994
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             6249
_reflns_number_gt                4746
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2019/1 (Sheldrick, 2019)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0666P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6249
_refine_ls_number_parameters     519
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0716
_refine_ls_R_factor_gt           0.0467
_refine_ls_wR_factor_ref         0.1226
_refine_ls_wR_factor_gt          0.1104
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_restrained_S_all      1.015
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd Cd 0.14805(3) 0.57392(3) 0.86983(3) 0.03282(13) Uani 1 1 d . . . . .
O1 O 0.7762(3) 0.7181(3) 0.7816(3) 0.0488(9) Uani 1 1 d . . . . .
O2 O 0.6521(4) 0.8090(3) 1.0777(3) 0.0625(12) Uani 1 1 d . . . . .
O3 O 0.2529(4) 0.6684(3) 0.4281(3) 0.0608(11) Uani 1 1 d . . . . .
O4 O 0.1907(4) 0.9298(3) 0.6598(3) 0.0657(12) Uani 1 1 d . . . . .
O5 O 0.0647(3) 0.3893(3) 0.8162(3) 0.0545(10) Uani 1 1 d . . . . .
O6 O 0.0580(3) 0.2995(3) 0.9481(3) 0.0490(9) Uani 1 1 d . . . . .
O7 O -0.2120(3) 0.2502(3) 1.0410(3) 0.0515(9) Uani 1 1 d . U . . .
O8 O -0.2091(3) 0.3430(3) 0.9127(3) 0.0555(11) Uani 1 1 d . . . . .
O9 O -0.1678(4) -0.1474(3) 0.5192(3) 0.0627(11) Uani 1 1 d . . . . .
O10 O -0.3363(3) -0.1887(3) 0.5972(3) 0.0495(9) Uani 1 1 d . . . . .
O11 O -0.5086(4) -0.2350(3) 0.6719(3) 0.0576(10) Uani 1 1 d . . . . .
O12 O -0.0603(3) 0.5507(3) 0.8989(3) 0.0394(8) Uani 1 1 d . . . . .
H12C H -0.076(5) 0.600(4) 0.946(4) 0.047 Uiso 1 1 d . U . . .
H12D H -0.094(5) 0.492(5) 0.898(4) 0.047 Uiso 1 1 d . U . . .
N1 N 0.3658(3) 0.5690(3) 0.8761(3) 0.0363(9) Uani 1 1 d . . . . .
N2 N 0.7125(3) 0.7627(3) 0.9292(3) 0.0337(9) Uani 1 1 d . . . . .
N3 N 0.0828(4) 0.6119(3) 0.7111(3) 0.0377(9) Uani 1 1 d . . . . .
N4 N 0.2250(4) 0.7988(3) 0.5470(3) 0.0349(9) Uani 1 1 d . . . . .
C1 C 0.3899(5) 0.4705(4) 0.8601(4) 0.0439(13) Uani 1 1 d . . . . .
H1A H 0.316402 0.404509 0.844992 0.053 Uiso 1 1 calc R U . . .
C2 C 0.5183(5) 0.4614(4) 0.8649(5) 0.0533(15) Uani 1 1 d . . . . .
H2A H 0.533709 0.389860 0.853234 0.064 Uiso 1 1 calc R U . . .
C3 C 0.6254(4) 0.5571(4) 0.8869(4) 0.0473(14) Uani 1 1 d . . . . .
H3A H 0.715027 0.551806 0.890306 0.057 Uiso 1 1 calc R U . . .
C4 C 0.6019(4) 0.6602(4) 0.9038(4) 0.0358(11) Uani 1 1 d . . . . .
C5 C 0.4698(4) 0.6631(4) 0.8968(4) 0.0353(11) Uani 1 1 d . . . . .
H5A H 0.451324 0.733565 0.906829 0.042 Uiso 1 1 calc R U . . .
C6 C 0.8022(4) 0.7798(4) 0.8623(4) 0.0352(11) Uani 1 1 d . . . . .
C7 C 0.9247(4) 0.8779(4) 0.8951(4) 0.0314(10) Uani 1 1 d . . . . .
C8 C 1.0193(5) 0.8960(4) 0.8355(4) 0.0398(11) Uani 1 1 d . . . . .
H8A H 1.008680 0.844425 0.776271 0.048 Uiso 1 1 calc R U . . .
C9 C 0.9430(4) 0.9519(4) 0.9852(3) 0.0285(9) Uani 1 1 d . . . . .
C10 C 0.8485(4) 0.9343(4) 1.0489(4) 0.0334(10) Uani 1 1 d . . . . .
C11 C 0.8690(5) 1.0091(4) 1.1368(4) 0.0400(12) Uani 1 1 d . . . . .
H11A H 0.805854 0.995594 1.178951 0.048 Uiso 1 1 calc R U . . .
C12 C 0.7315(4) 0.8320(4) 1.0231(4) 0.0400(12) Uani 1 1 d . . . . .
C13 C -0.0432(5) 0.5643(4) 0.6586(4) 0.0432(12) Uani 1 1 d . . . . .
H13A H -0.104219 0.512823 0.685895 0.052 Uiso 1 1 calc R U . . .
C14 C -0.0882(5) 0.5879(5) 0.5649(4) 0.0517(14) Uani 1 1 d . . . . .
H14A H -0.177386 0.551318 0.528897 0.062 Uiso 1 1 calc R U . . .
C15 C -0.0013(5) 0.6651(4) 0.5251(4) 0.0468(13) Uani 1 1 d . . . . .
H15A H -0.029989 0.683970 0.462482 0.056 Uiso 1 1 calc R U . . .
C16 C 0.1275(5) 0.7132(4) 0.5793(4) 0.0374(11) Uani 1 1 d . . . . .
C17 C 0.1668(4) 0.6845(4) 0.6708(4) 0.0387(11) Uani 1 1 d . . . . .
H17A H 0.257033 0.717645 0.706350 0.046 Uiso 1 1 calc R U . . .
C18 C 0.2880(5) 0.7636(4) 0.4705(4) 0.0384(11) Uani 1 1 d . . . . .
C19 C 0.3999(4) 0.8514(4) 0.4486(4) 0.0335(10) Uani 1 1 d . . . . .
C20 C 0.4662(5) 0.8233(4) 0.3753(4) 0.0402(12) Uani 1 1 d . . . . .
H20A H 0.436239 0.750560 0.335948 0.048 Uiso 1 1 calc R U . . .
C21 C 0.4427(4) 0.9600(3) 0.5079(3) 0.0293(9) Uani 1 1 d . . . . .
C22 C 0.3760(5) 0.9912(4) 0.5827(4) 0.0349(11) Uani 1 1 d . . . . .
C23 C 0.4207(5) 1.0963(4) 0.6410(4) 0.0415(12) Uani 1 1 d . . . . .
H23A H 0.375654 1.114899 0.692129 0.050 Uiso 1 1 calc R U . . .
C24 C 0.2571(5) 0.9074(4) 0.6002(4) 0.0395(11) Uani 1 1 d . . . . .
C25 C 0.0276(4) 0.3061(4) 0.8586(5) 0.0388(12) Uani 1 1 d . . . . .
C26 C -0.0536(4) 0.1989(4) 0.7860(4) 0.0334(10) Uani 1 1 d . . . . .
C27 C 0.0033(5) 0.1700(4) 0.7068(4) 0.0426(12) Uani 1 1 d . . . . .
H27A H 0.082306 0.221196 0.697294 0.051 Uiso 1 1 calc R U . . .
C28 C -0.0505(5) 0.0685(4) 0.6402(4) 0.0446(12) Uani 1 1 d . . . . .
H28A H -0.009660 0.051945 0.585905 0.054 Uiso 1 1 calc R U . . .
C29 C -0.1645(5) -0.0076(4) 0.6547(4) 0.0379(11) Uani 1 1 d . . . . .
C30 C -0.2283(4) 0.0204(4) 0.7322(4) 0.0333(10) Uani 1 1 d . . . . .
C31 C -0.1760(4) 0.1249(4) 0.8004(4) 0.0313(10) Uani 1 1 d . . . . .
C32 C -0.2483(4) 0.1473(4) 0.8770(4) 0.0357(11) Uani 1 1 d . . . . .
C33 C -0.2176(4) 0.2565(4) 0.9491(4) 0.0399(10) Uani 1 1 d . U . . .
C34 C -0.3626(4) 0.0666(4) 0.8847(4) 0.0416(12) Uani 1 1 d . . . . .
H34A H -0.407896 0.080940 0.936881 0.050 Uiso 1 1 calc R U . . .
C35 C -0.4138(5) -0.0359(4) 0.8178(4) 0.0458(13) Uani 1 1 d . . . . .
H35A H -0.493014 -0.088858 0.824745 0.055 Uiso 1 1 calc R U . . .
C36 C -0.3492(4) -0.0592(4) 0.7424(4) 0.0374(11) Uani 1 1 d . . . . .
C37 C -0.2168(5) -0.1159(4) 0.5859(4) 0.0457(13) Uani 1 1 d . . . . .
C38 C -0.4049(5) -0.1652(4) 0.6718(4) 0.0425(12) Uani 1 1 d . . . . .
O13 O -0.3065(8) -0.3362(7) 0.3587(6) 0.160(3) Uani 1 1 d . . . . .
H13B H -0.265491 -0.279617 0.406058 0.192 Uiso 1 1 d R U . . .
H13C H -0.327991 -0.396548 0.383918 0.192 Uiso 1 1 d R U . . .
O14 O -0.5501(18) -0.4749(14) 0.5877(13) 0.155(6) Uiso 0.5 1 d . . P A 1
O14' O -0.4465(17) -0.4823(14) 0.6249(13) 0.151(5) Uiso 0.5 1 d . . P B 2


_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
Cd O12 2.187(8) . ?
Cd O5 2.191(8) . ?
Cd O7 2.218(8) 2_567 ?
Cd N1 2.233(8) . ?
Cd N3 2.291(9) . ?
O1 C6 1.199(7) . ?
O2 C12 1.194(6) . ?
O3 C18 1.173(7) . ?
O4 C24 1.187(6) . ?
O5 C25 1.244(7) . ?
O6 C25 1.223(8) . ?
O7 C33 1.253(8) . ?
O8 C33 1.219(7) . ?
O9 C37 1.173(7) . ?
O10 C38 1.364(7) . ?
O10 C37 1.365(7) . ?
O11 C38 1.184(6) . ?
O12 H12C 0.89(5) . ?
O12 H12D 0.72(5) . ?
N1 C1 1.293(7) . ?
N1 C5 1.321(7) . ?
N2 C6 1.391(7) . ?
N2 C12 1.394(8) . ?
N2 C4 1.424(7) . ?
N3 C13 1.313(7) . ?
N3 C17 1.315(6) . ?
N4 C24 1.365(7) . ?
N4 C18 1.388(7) . ?
N4 C16 1.424(6) . ?
C1 C2 1.339(8) . ?
C1 H1A 0.9300 . ?
C2 C3 1.351(8) . ?
C2 H2A 0.9300 . ?
C3 C4 1.346(8) . ?
C3 H3A 0.9300 . ?
C4 C5 1.350(7) . ?
C5 H5A 0.9300 . ?
C6 C7 1.463(7) . ?
C7 C8 1.355(7) . ?
C7 C9 1.383(8) . ?
C8 C11 1.372(7) 2_777 ?
C8 H8A 0.9300 . ?
C9 C10 1.395(7) . ?
C9 C9 1.396(9) 2_777 ?
C10 C11 1.360(8) . ?
C10 C12 1.458(7) . ?
C11 H11A 0.9300 . ?
C13 C14 1.373(9) . ?
C13 H13A 0.9300 . ?
C14 C15 1.359(7) . ?
C14 H14A 0.9300 . ?
C15 C16 1.344(8) . ?
C15 H15A 0.9300 . ?
C16 C17 1.360(8) . ?
C17 H17A 0.9300 . ?
C18 C19 1.462(7) . ?
C19 C20 1.349(7) . ?
C19 C21 1.391(7) . ?
C20 C23 1.389(7) 2_676 ?
C20 H20A 0.9300 . ?
C21 C22 1.380(7) . ?
C21 C21 1.394(9) 2_676 ?
C22 C23 1.350(8) . ?
C22 C24 1.457(7) . ?
C23 H23A 0.9300 . ?
C25 C26 1.496(8) . ?
C26 C27 1.354(8) . ?
C26 C31 1.409(7) . ?
C27 C28 1.370(8) . ?
C27 H27A 0.9300 . ?
C28 C29 1.359(7) . ?
C28 H28A 0.9300 . ?
C29 C30 1.377(8) . ?
C29 C37 1.445(8) . ?
C30 C31 1.406(7) . ?
C30 C36 1.409(7) . ?
C31 C32 1.410(7) . ?
C32 C34 1.358(7) . ?
C32 C33 1.485(8) . ?
C34 C35 1.380(8) . ?
C34 H34A 0.9300 . ?
C35 C36 1.345(8) . ?
C35 H35A 0.9300 . ?
C36 C38 1.438(8) . ?
O13 H13B 0.8500 . ?
O13 H13C 0.8499 . ?

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
O12 Cd O5 80.53(18) . . ?
O12 Cd O7 90.12(19) . 2_567 ?
O5 Cd O7 165.33(15) . 2_567 ?
O12 Cd N1 163.52(16) . . ?
O5 Cd N1 93.1(2) . . ?
O7 Cd N1 92.79(19) 2_567 . ?
O12 Cd N3 91.9(2) . . ?
O5 Cd N3 91.9(2) . . ?
O7 Cd N3 99.7(3) 2_567 . ?
N1 Cd N3 103.5(2) . . ?
C25 O5 Cd 134.1(4) . . ?
C33 O7 Cd 108.5(4) . 2_567 ?
C38 O10 C37 123.2(4) . . ?
Cd O12 H12C 119(3) . . ?
Cd O12 H12D 112(4) . . ?
H12C O12 H12D 115(6) . . ?
C1 N1 C5 119.5(4) . . ?
C1 N1 Cd 118.5(3) . . ?
C5 N1 Cd 122.0(4) . . ?
C6 N2 C12 124.7(4) . . ?
C6 N2 C4 116.8(4) . . ?
C12 N2 C4 118.1(4) . . ?
C13 N3 C17 117.5(5) . . ?
C13 N3 Cd 120.5(3) . . ?
C17 N3 Cd 122.0(4) . . ?
C24 N4 C18 125.5(4) . . ?
C24 N4 C16 116.8(4) . . ?
C18 N4 C16 117.5(4) . . ?
N1 C1 C2 121.5(5) . . ?
N1 C1 H1A 119.2 . . ?
C2 C1 H1A 119.2 . . ?
C1 C2 C3 119.4(5) . . ?
C1 C2 H2A 120.3 . . ?
C3 C2 H2A 120.3 . . ?
C4 C3 C2 119.8(5) . . ?
C4 C3 H3A 120.1 . . ?
C2 C3 H3A 120.1 . . ?
C3 C4 C5 117.7(4) . . ?
C3 C4 N2 121.3(4) . . ?
C5 C4 N2 121.0(5) . . ?
N1 C5 C4 122.1(5) . . ?
N1 C5 H5A 119.0 . . ?
C4 C5 H5A 119.0 . . ?
O1 C6 N2 120.6(5) . . ?
O1 C6 C7 123.0(4) . . ?
N2 C6 C7 116.4(5) . . ?
C8 C7 C9 120.4(5) . . ?
C8 C7 C6 119.2(5) . . ?
C9 C7 C6 120.4(4) . . ?
C7 C8 C11 119.5(5) . 2_777 ?
C7 C8 H8A 120.3 . . ?
C11 C8 H8A 120.3 2_777 . ?
C7 C9 C10 121.7(4) . . ?
C7 C9 C9 120.5(5) . 2_777 ?
C10 C9 C9 117.8(5) . 2_777 ?
C11 C10 C9 120.2(4) . . ?
C11 C10 C12 120.3(4) . . ?
C9 C10 C12 119.4(4) . . ?
C10 C11 C8 121.5(4) . 2_777 ?
C10 C11 H11A 119.3 . . ?
C8 C11 H11A 119.3 2_777 . ?
O2 C12 N2 120.5(5) . . ?
O2 C12 C10 122.4(5) . . ?
N2 C12 C10 117.1(4) . . ?
N3 C13 C14 122.4(5) . . ?
N3 C13 H13A 118.8 . . ?
C14 C13 H13A 118.8 . . ?
C15 C14 C13 119.5(5) . . ?
C15 C14 H14A 120.2 . . ?
C13 C14 H14A 120.2 . . ?
C16 C15 C14 117.7(6) . . ?
C16 C15 H15A 121.2 . . ?
C14 C15 H15A 121.2 . . ?
C15 C16 C17 120.1(5) . . ?
C15 C16 N4 122.4(5) . . ?
C17 C16 N4 117.5(5) . . ?
N3 C17 C16 122.8(5) . . ?
N3 C17 H17A 118.6 . . ?
C16 C17 H17A 118.6 . . ?
O3 C18 N4 120.9(4) . . ?
O3 C18 C19 123.2(5) . . ?
N4 C18 C19 115.8(4) . . ?
C20 C19 C21 121.0(4) . . ?
C20 C19 C18 119.2(5) . . ?
C21 C19 C18 119.7(4) . . ?
C19 C20 C23 119.7(5) . 2_676 ?
C19 C20 H20A 120.2 . . ?
C23 C20 H20A 120.2 2_676 . ?
C22 C21 C19 122.1(4) . . ?
C22 C21 C21 118.7(5) . 2_676 ?
C19 C21 C21 119.2(5) . 2_676 ?
C23 C22 C21 121.3(4) . . ?
C23 C22 C24 119.8(4) . . ?
C21 C22 C24 118.8(4) . . ?
C22 C23 C20 120.2(5) . 2_676 ?
C22 C23 H23A 119.9 . . ?
C20 C23 H23A 119.9 2_676 . ?
O4 C24 N4 119.8(4) . . ?
O4 C24 C22 122.5(5) . . ?
N4 C24 C22 117.6(4) . . ?
O6 C25 O5 128.6(5) . . ?
O6 C25 C26 117.7(5) . . ?
O5 C25 C26 113.4(6) . . ?
C27 C26 C31 119.9(5) . . ?
C27 C26 C25 115.8(4) . . ?
C31 C26 C25 124.1(5) . . ?
C26 C27 C28 122.8(5) . . ?
C26 C27 H27A 118.6 . . ?
C28 C27 H27A 118.6 . . ?
C29 C28 C27 118.9(5) . . ?
C29 C28 H28A 120.5 . . ?
C27 C28 H28A 120.5 . . ?
C28 C29 C30 120.0(5) . . ?
C28 C29 C37 118.2(5) . . ?
C30 C29 C37 121.8(5) . . ?
C29 C30 C31 121.9(4) . . ?
C29 C30 C36 118.2(5) . . ?
C31 C30 C36 119.9(5) . . ?
C30 C31 C26 116.4(4) . . ?
C30 C31 C32 118.3(4) . . ?
C26 C31 C32 125.3(4) . . ?
C34 C32 C31 119.3(5) . . ?
C34 C32 C33 114.4(5) . . ?
C31 C32 C33 126.2(4) . . ?
O8 C33 O7 125.9(5) . . ?
O8 C33 C32 116.9(6) . . ?
O7 C33 C32 116.9(5) . . ?
C32 C34 C35 122.3(5) . . ?
C32 C34 H34A 118.9 . . ?
C35 C34 H34A 118.9 . . ?
C36 C35 C34 120.0(5) . . ?
C36 C35 H35A 120.0 . . ?
C34 C35 H35A 120.0 . . ?
C35 C36 C30 120.2(5) . . ?
C35 C36 C38 119.6(5) . . ?
C30 C36 C38 120.3(5) . . ?
O9 C37 O10 116.1(5) . . ?
O9 C37 C29 126.3(5) . . ?
O10 C37 C29 117.6(5) . . ?
O11 C38 O10 116.2(5) . . ?
O11 C38 C36 125.0(5) . . ?
O10 C38 C36 118.8(4) . . ?
H13B O13 H13C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C5 N1 C1 C2 0.6(8) . . . . ?
Cd N1 C1 C2 -178.5(4) . . . . ?
N1 C1 C2 C3 0.0(9) . . . . ?
C1 C2 C3 C4 0.1(9) . . . . ?
C2 C3 C4 C5 -0.7(9) . . . . ?
C2 C3 C4 N2 178.7(5) . . . . ?
C6 N2 C4 C3 55.5(7) . . . . ?
C12 N2 C4 C3 -118.1(6) . . . . ?
C6 N2 C4 C5 -125.2(5) . . . . ?
C12 N2 C4 C5 61.3(6) . . . . ?
C1 N1 C5 C4 -1.2(8) . . . . ?
Cd N1 C5 C4 177.8(4) . . . . ?
C3 C4 C5 N1 1.3(8) . . . . ?
N2 C4 C5 N1 -178.1(4) . . . . ?
C12 N2 C6 O1 -177.8(5) . . . . ?
C4 N2 C6 O1 9.2(6) . . . . ?
C12 N2 C6 C7 0.3(6) . . . . ?
C4 N2 C6 C7 -172.8(4) . . . . ?
O1 C6 C7 C8 -5.2(7) . . . . ?
N2 C6 C7 C8 176.8(4) . . . . ?
O1 C6 C7 C9 174.3(5) . . . . ?
N2 C6 C7 C9 -3.7(6) . . . . ?
C9 C7 C8 C11 -2.6(7) . . . 2_777 ?
C6 C7 C8 C11 176.8(4) . . . 2_777 ?
C8 C7 C9 C10 -178.8(4) . . . . ?
C6 C7 C9 C10 1.8(7) . . . . ?
C8 C7 C9 C9 1.9(8) . . . 2_777 ?
C6 C7 C9 C9 -177.5(5) . . . 2_777 ?
C7 C9 C10 C11 -179.5(5) . . . . ?
C9 C9 C10 C11 -0.2(8) 2_777 . . . ?
C7 C9 C10 C12 3.5(7) . . . . ?
C9 C9 C10 C12 -177.1(5) 2_777 . . . ?
C9 C10 C11 C8 0.9(8) . . . 2_777 ?
C12 C10 C11 C8 177.9(5) . . . 2_777 ?
C6 N2 C12 O2 -177.2(5) . . . . ?
C4 N2 C12 O2 -4.3(7) . . . . ?
C6 N2 C12 C10 4.8(7) . . . . ?
C4 N2 C12 C10 177.8(4) . . . . ?
C11 C10 C12 O2 -1.5(8) . . . . ?
C9 C10 C12 O2 175.4(5) . . . . ?
C11 C10 C12 N2 176.4(4) . . . . ?
C9 C10 C12 N2 -6.7(7) . . . . ?
C17 N3 C13 C14 0.1(8) . . . . ?
Cd N3 C13 C14 177.5(4) . . . . ?
N3 C13 C14 C15 -1.6(9) . . . . ?
C13 C14 C15 C16 1.6(8) . . . . ?
C14 C15 C16 C17 -0.2(8) . . . . ?
C14 C15 C16 N4 -177.1(5) . . . . ?
C24 N4 C16 C15 108.6(6) . . . . ?
C18 N4 C16 C15 -76.8(7) . . . . ?
C24 N4 C16 C17 -68.4(6) . . . . ?
C18 N4 C16 C17 106.2(6) . . . . ?
C13 N3 C17 C16 1.4(7) . . . . ?
Cd N3 C17 C16 -176.0(4) . . . . ?
C15 C16 C17 N3 -1.3(8) . . . . ?
N4 C16 C17 N3 175.7(4) . . . . ?
C24 N4 C18 O3 -179.3(5) . . . . ?
C16 N4 C18 O3 6.6(7) . . . . ?
C24 N4 C18 C19 1.7(7) . . . . ?
C16 N4 C18 C19 -172.4(4) . . . . ?
O3 C18 C19 C20 0.8(8) . . . . ?
N4 C18 C19 C20 179.8(5) . . . . ?
O3 C18 C19 C21 -174.7(5) . . . . ?
N4 C18 C19 C21 4.3(7) . . . . ?
C21 C19 C20 C23 0.3(8) . . . 2_676 ?
C18 C19 C20 C23 -175.2(5) . . . 2_676 ?
C20 C19 C21 C22 179.4(5) . . . . ?
C18 C19 C21 C22 -5.2(7) . . . . ?
C20 C19 C21 C21 -1.0(8) . . . 2_676 ?
C18 C19 C21 C21 174.5(5) . . . 2_676 ?
C19 C21 C22 C23 178.7(5) . . . . ?
C21 C21 C22 C23 -1.0(8) 2_676 . . . ?
C19 C21 C22 C24 0.2(7) . . . . ?
C21 C21 C22 C24 -179.4(5) 2_676 . . . ?
C21 C22 C23 C20 1.7(8) . . . 2_676 ?
C24 C22 C23 C20 -179.9(5) . . . 2_676 ?
C18 N4 C24 O4 175.2(5) . . . . ?
C16 N4 C24 O4 -10.7(7) . . . . ?
C18 N4 C24 C22 -6.5(7) . . . . ?
C16 N4 C24 C22 167.6(4) . . . . ?
C23 C22 C24 O4 5.2(8) . . . . ?
C21 C22 C24 O4 -176.3(5) . . . . ?
C23 C22 C24 N4 -173.0(5) . . . . ?
C21 C22 C24 N4 5.5(7) . . . . ?
Cd O5 C25 O6 -20.1(7) . . . . ?
Cd O5 C25 C26 166.2(3) . . . . ?
O6 C25 C26 C27 -124.0(5) . . . . ?
O5 C25 C26 C27 50.3(6) . . . . ?
O6 C25 C26 C31 50.7(6) . . . . ?
O5 C25 C26 C31 -134.9(5) . . . . ?
C31 C26 C27 C28 -2.2(8) . . . . ?
C25 C26 C27 C28 172.8(5) . . . . ?
C26 C27 C28 C29 -1.1(8) . . . . ?
C27 C28 C29 C30 3.4(8) . . . . ?
C27 C28 C29 C37 -177.7(5) . . . . ?
C28 C29 C30 C31 -2.4(7) . . . . ?
C37 C29 C30 C31 178.8(5) . . . . ?
C28 C29 C30 C36 177.7(5) . . . . ?
C37 C29 C30 C36 -1.1(7) . . . . ?
C29 C30 C31 C26 -0.8(7) . . . . ?
C36 C30 C31 C26 179.0(4) . . . . ?
C29 C30 C31 C32 179.4(4) . . . . ?
C36 C30 C31 C32 -0.7(7) . . . . ?
C27 C26 C31 C30 3.1(7) . . . . ?
C25 C26 C31 C30 -171.5(4) . . . . ?
C27 C26 C31 C32 -177.2(5) . . . . ?
C25 C26 C31 C32 8.3(7) . . . . ?
C30 C31 C32 C34 2.1(7) . . . . ?
C26 C31 C32 C34 -177.6(5) . . . . ?
C30 C31 C32 C33 -173.5(5) . . . . ?
C26 C31 C32 C33 6.8(8) . . . . ?
Cd O7 C33 O8 -9.7(5) 2_567 . . . ?
Cd O7 C33 C32 175.4(3) 2_567 . . . ?
C34 C32 C33 O8 -123.2(5) . . . . ?
C31 C32 C33 O8 52.6(7) . . . . ?
C34 C32 C33 O7 52.2(6) . . . . ?
C31 C32 C33 O7 -132.0(5) . . . . ?
C31 C32 C34 C35 -2.2(8) . . . . ?
C33 C32 C34 C35 173.9(5) . . . . ?
C32 C34 C35 C36 0.8(8) . . . . ?
C34 C35 C36 C30 0.7(8) . . . . ?
C34 C35 C36 C38 -178.7(5) . . . . ?
C29 C30 C36 C35 179.2(5) . . . . ?
C31 C30 C36 C35 -0.7(7) . . . . ?
C29 C30 C36 C38 -1.4(7) . . . . ?
C31 C30 C36 C38 178.7(4) . . . . ?
C38 O10 C37 O9 179.2(5) . . . . ?
C38 O10 C37 C29 -2.1(7) . . . . ?
C28 C29 C37 O9 2.6(9) . . . . ?
C30 C29 C37 O9 -178.6(5) . . . . ?
C28 C29 C37 O10 -175.9(5) . . . . ?
C30 C29 C37 O10 2.9(7) . . . . ?
C37 O10 C38 O11 178.8(5) . . . . ?
C37 O10 C38 C36 -0.3(7) . . . . ?
C35 C36 C38 O11 2.5(8) . . . . ?
C30 C36 C38 O11 -176.9(5) . . . . ?
C35 C36 C38 O10 -178.5(5) . . . . ?
C30 C36 C38 O10 2.1(7) . . . . ?

_refine_diff_density_max         0.706
_refine_diff_density_min         -0.790
_refine_diff_density_rms         0.097

####################################################################### 
# 
# 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_5a
_database_code_depnum_ccdc_archive 'CCDC 2395516'
loop_
_audit_author_name
_audit_author_address
'Jhy-Der Chen'
;Chung Yuan Christian University
Taiwan
;
_audit_update_record             
;
2024-11-04 deposited with the CCDC.	2025-01-14 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C38 H18 Cd N4 O12'
_chemical_formula_weight         834.96

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.4465(6)
_cell_length_b                   12.6964(7)
_cell_length_c                   13.5740(8)
_cell_angle_alpha                97.2892(13)
_cell_angle_beta                 99.3233(13)
_cell_angle_gamma                105.7654(13)
_cell_volume                     1681.83(17)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    9873
_cell_measurement_theta_min      2.25
_cell_measurement_theta_max      28.16

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.649
_exptl_crystal_F_000             836
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    0.725
_shelx_estimated_absorpt_T_min   0.812
_shelx_estimated_absorpt_T_max   0.931
_exptl_absorpt_correction_type   multi_scan
_exptl_absorpt_correction_T_min  0.5482
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_process_details   'sadabs v2008/1(bruker axs, 2008)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            33484
_diffrn_reflns_av_unetI/netI     0.0614
_diffrn_reflns_av_R_equivalents  0.0649
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         1.545
_diffrn_reflns_theta_max         25.997
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             6620
_reflns_number_gt                5039
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 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. 
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0419P)²+0.9358P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6620
_refine_ls_number_parameters     496
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0675
_refine_ls_R_factor_gt           0.0438
_refine_ls_wR_factor_ref         0.0926
_refine_ls_wR_factor_gt          0.0852
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_restrained_S_all      1.005
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd Cd 0.64605(3) 0.07170(2) -1.13258(2) 0.02931(10) Uani 1 1 d . . . . .
O1 O 0.7473(3) 0.1713(2) -1.5775(2) 0.0562(9) Uani 1 1 d . . . . .
O2 O 0.6910(3) 0.4263(2) -1.3370(2) 0.0690(10) Uani 1 1 d . . . . .
O3 O 1.2827(3) 0.2158(2) -1.2159(2) 0.0460(7) Uani 1 1 d . . . . .
O4 O 1.1496(3) 0.3066(3) -0.9224(2) 0.0624(9) Uani 1 1 d . . . . .
O5 O 0.7097(3) 0.2448(2) -1.0418(2) 0.0488(7) Uani 1 1 d . . . . .
O6 O 0.7114(3) 0.1587(2) -0.9091(2) 0.0508(8) Uani 1 1 d . . . . .
O7 O 0.4404(3) 0.1962(2) -0.9460(2) 0.0450(7) Uani 1 1 d . . . . .
O8 O 0.4353(3) 0.1117(2) -0.8110(2) 0.0505(8) Uani 1 1 d . . . . .
O9 O 0.6628(3) 0.6499(3) -0.5253(2) 0.0648(9) Uani 1 1 d . . . . .
O10 O 0.8373(3) 0.6908(2) -0.6037(2) 0.0550(8) Uani 1 1 d . . . . .
O11 O 1.0172(3) 0.7285(2) -0.6767(2) 0.0522(8) Uani 1 1 d . . . . .
O12 O 0.4385(2) 0.0473(2) -1.09989(19) 0.0368(6) Uani 1 1 d . . . . .
H13C H 0.408868 -0.017615 -1.086872 0.044 Uiso 1 1 d R U . . .
H13D H 0.442658 0.094125 -1.047930 0.044 Uiso 1 1 d R U . . .
N1 N 0.5801(3) 0.1100(2) -1.2901(2) 0.0314(7) Uani 1 1 d . . . . .
N2 N 0.7219(3) 0.2980(2) -1.4547(2) 0.0308(7) Uani 1 1 d . . . . .
N3 N 0.8644(3) 0.0682(3) -1.1249(2) 0.0340(7) Uani 1 1 d . . . . .
N4 N 1.2138(3) 0.2611(2) -1.0702(2) 0.0304(7) Uani 1 1 d . . . . .
C1 C 0.4539(4) 0.0620(3) -1.3431(3) 0.0371(9) Uani 1 1 d . . . . .
H1A H 0.393928 0.011094 -1.315733 0.045 Uiso 1 1 calc R U . . .
C2 C 0.4084(4) 0.0847(3) -1.4366(3) 0.0454(11) Uani 1 1 d . . . . .
H2A H 0.320277 0.047827 -1.472315 0.054 Uiso 1 1 calc R U . . .
C3 C 0.4943(4) 0.1623(3) -1.4768(3) 0.0414(10) Uani 1 1 d . . . . .
H3A H 0.465377 0.180151 -1.539244 0.050 Uiso 1 1 calc R U . . .
C4 C 0.6238(4) 0.2124(3) -1.4221(3) 0.0317(9) Uani 1 1 d . . . . .
C5 C 0.6641(4) 0.1837(3) -1.3304(3) 0.0345(9) Uani 1 1 d . . . . .
H5A H 0.753204 0.216853 -1.295060 0.041 Uiso 1 1 calc R U . . .
C6 C 0.7832(4) 0.2658(3) -1.5334(3) 0.0329(9) Uani 1 1 d . . . . .
C7 C 0.8962(4) 0.3538(3) -1.5546(3) 0.0278(8) Uani 1 1 d . . . . .
C8 C 0.9598(4) 0.3301(3) -1.6315(3) 0.0387(10) Uani 1 1 d . . . . .
H8A H 0.926848 0.260829 -1.673811 0.046 Uiso 1 1 calc R U . . .
C9 C 0.9429(3) 0.4600(3) -1.4924(2) 0.0243(8) Uani 1 1 d . . . . .
C10 C 0.8772(4) 0.4883(3) -1.4143(3) 0.0296(8) Uani 1 1 d . . . . .
C11 C 0.9262(4) 0.5910(3) -1.3530(3) 0.0400(10) Uani 1 1 d . . . . .
H11A H 0.883370 0.608315 -1.300926 0.048 Uiso 1 1 calc R U . . .
C12 C 0.7566(4) 0.4047(3) -1.3979(3) 0.0394(10) Uani 1 1 d . . . . .
C13 C 0.8899(4) -0.0301(3) -1.1394(3) 0.0427(10) Uani 1 1 d . . . . .
H13B H 0.817145 -0.095033 -1.154225 0.051 Uiso 1 1 calc R U . . .
C14 C 1.0192(4) -0.0386(4) -1.1331(3) 0.0494(11) Uani 1 1 d . . . . .
H14A H 1.033723 -0.107846 -1.143450 0.059 Uiso 1 1 calc R U . . .
C15 C 1.1271(4) 0.0578(3) -1.1111(3) 0.0439(11) Uani 1 1 d . . . . .
H15A H 1.215545 0.054364 -1.106942 0.053 Uiso 1 1 calc R U . . .
C16 C 1.1021(3) 0.1592(3) -1.0952(3) 0.0313(9) Uani 1 1 d . . . . .
C17 C 0.9701(4) 0.1606(3) -1.1029(3) 0.0346(9) Uani 1 1 d . . . . .
H17A H 0.953344 0.229043 -1.092195 0.042 Uiso 1 1 calc R U . . .
C18 C 1.3061(4) 0.2781(3) -1.1362(3) 0.0315(9) Uani 1 1 d . . . . .
C19 C 1.4276(3) 0.3770(3) -1.1040(3) 0.0272(8) Uani 1 1 d . . . . .
C20 C 1.5236(4) 0.3965(3) -1.1625(3) 0.0351(9) Uani 1 1 d . . . . .
H20A H 1.514342 0.345782 -1.220930 0.042 Uiso 1 1 calc R U . . .
C21 C 1.4434(3) 0.4517(3) -1.0140(2) 0.0248(8) Uani 1 1 d . . . . .
C22 C 1.3473(3) 0.4325(3) -0.9510(3) 0.0291(8) Uani 1 1 d . . . . .
C23 C 1.3646(4) 0.5078(3) -0.8648(3) 0.0386(10) Uani 1 1 d . . . . .
H23A H 1.300872 0.495161 -0.823754 0.046 Uiso 1 1 calc R U . . .
C24 C 1.2300(4) 0.3305(3) -0.9768(3) 0.0365(9) Uani 1 1 d . . . . .
C25 C 0.7168(3) 0.2420(3) -0.9485(3) 0.0361(9) Uani 1 1 d . . . . .
C26 C 0.7468(3) 0.3528(3) -0.8792(3) 0.0294(8) Uani 1 1 d . . . . .
C27 C 0.6750(3) 0.3757(3) -0.8018(3) 0.0260(8) Uani 1 1 d . . . . .
C28 C 0.5527(3) 0.3009(3) -0.7848(3) 0.0297(8) Uani 1 1 d . . . . .
C29 C 0.4721(4) 0.1933(3) -0.8549(3) 0.0344(9) Uani 1 1 d . . . . .
C30 C 0.4971(4) 0.3315(3) -0.7053(3) 0.0401(10) Uani 1 1 d . . . . .
H30A H 0.420533 0.281248 -0.693212 0.048 Uiso 1 1 calc R U . . .
C31 C 0.5502(4) 0.4346(3) -0.6419(3) 0.0413(10) Uani 1 1 d . . . . .
H31A H 0.508532 0.452927 -0.589422 0.050 Uiso 1 1 calc R U . . .
C32 C 0.6643(4) 0.5093(3) -0.6569(3) 0.0330(9) Uani 1 1 d . . . . .
C33 C 0.7292(4) 0.4807(3) -0.7353(3) 0.0288(8) Uani 1 1 d . . . . .
C34 C 0.8493(4) 0.5580(3) -0.7466(3) 0.0319(9) Uani 1 1 d . . . . .
C35 C 0.9127(4) 0.5334(3) -0.8234(3) 0.0392(10) Uani 1 1 d . . . . .
H35A H 0.991043 0.584823 -0.831431 0.047 Uiso 1 1 calc R U . . .
C36 C 0.8607(4) 0.4324(3) -0.8889(3) 0.0380(10) Uani 1 1 d . . . . .
H36A H 0.904323 0.417734 -0.941281 0.046 Uiso 1 1 calc R U . . .
C37 C 0.7161(4) 0.6191(4) -0.5906(3) 0.0453(11) Uani 1 1 d . . . . .
C38 C 0.9089(4) 0.6643(3) -0.6761(3) 0.0364(9) 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
Cd O12 2.231(2) . ?
Cd O8 2.234(3) 2_653 ?
Cd O5 2.246(3) . ?
Cd N3 2.279(3) . ?
Cd N1 2.292(3) . ?
O1 C6 1.200(4) . ?
O2 C12 1.206(4) . ?
O3 C18 1.203(4) . ?
O4 C24 1.209(4) . ?
O5 C25 1.263(5) . ?
O6 C25 1.236(5) . ?
O7 C29 1.236(5) . ?
O8 C29 1.261(5) . ?
O9 C37 1.199(5) . ?
O10 C38 1.390(5) . ?
O10 C37 1.397(5) . ?
O11 C38 1.202(4) . ?
O12 H13C 0.8499 . ?
O12 H13D 0.8500 . ?
N1 C1 1.332(5) . ?
N1 C5 1.335(4) . ?
N2 C12 1.393(5) . ?
N2 C6 1.404(4) . ?
N2 C4 1.447(4) . ?
N3 C17 1.337(4) . ?
N3 C13 1.342(5) . ?
N4 C24 1.406(5) . ?
N4 C18 1.414(4) . ?
N4 C16 1.445(4) . ?
C1 C2 1.375(5) . ?
C1 H1A 0.9300 . ?
C2 C3 1.374(5) . ?
C2 H2A 0.9300 . ?
C3 C4 1.369(5) . ?
C3 H3A 0.9300 . ?
C4 C5 1.373(5) . ?
C5 H5A 0.9300 . ?
C6 C7 1.483(5) . ?
C7 C8 1.370(5) . ?
C7 C9 1.410(5) . ?
C8 C11 1.397(5) 2_762 ?
C8 H8A 0.9300 . ?
C9 C9 1.404(6) 2_762 ?
C9 C10 1.414(4) . ?
C10 C11 1.371(5) . ?
C10 C12 1.478(5) . ?
C11 H11A 0.9300 . ?
C13 C14 1.374(5) . ?
C13 H13B 0.9300 . ?
C14 C15 1.380(5) . ?
C14 H14A 0.9300 . ?
C15 C16 1.380(5) . ?
C15 H15A 0.9300 . ?
C16 C17 1.371(5) . ?
C17 H17A 0.9300 . ?
C18 C19 1.481(5) . ?
C19 C20 1.368(5) . ?
C19 C21 1.405(5) . ?
C20 C23 1.397(5) 2_863 ?
C20 H20A 0.9300 . ?
C21 C22 1.413(4) . ?
C21 C21 1.413(7) 2_863 ?
C22 C23 1.367(5) . ?
C22 C24 1.479(5) . ?
C23 H23A 0.9300 . ?
C25 C26 1.513(5) . ?
C26 C36 1.373(5) . ?
C26 C27 1.432(5) . ?
C27 C33 1.424(5) . ?
C27 C28 1.442(5) . ?
C28 C30 1.370(5) . ?
C28 C29 1.506(5) . ?
C30 C31 1.388(5) . ?
C30 H30A 0.9300 . ?
C31 C32 1.369(5) . ?
C31 H31A 0.9300 . ?
C32 C33 1.412(5) . ?
C32 C37 1.470(6) . ?
C33 C34 1.412(5) . ?
C34 C35 1.370(5) . ?
C34 C38 1.466(5) . ?
C35 C36 1.380(5) . ?
C35 H35A 0.9300 . ?
C36 H36A 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
O12 Cd O8 82.21(9) . 2_653 ?
O12 Cd O5 89.03(9) . . ?
O8 Cd O5 165.97(11) 2_653 . ?
O12 Cd N3 162.19(10) . . ?
O8 Cd N3 91.78(10) 2_653 . ?
O5 Cd N3 93.33(10) . . ?
O12 Cd N1 92.14(10) . . ?
O8 Cd N1 92.23(11) 2_653 . ?
O5 Cd N1 99.07(11) . . ?
N3 Cd N1 104.88(11) . . ?
C25 O5 Cd 110.5(3) . . ?
C29 O8 Cd 132.7(3) . 2_653 ?
C38 O10 C37 123.7(3) . . ?
Cd O12 H13C 109.4 . . ?
Cd O12 H13D 109.3 . . ?
H13C O12 H13D 108.1 . . ?
C1 N1 C5 117.6(3) . . ?
C1 N1 Cd 120.6(2) . . ?
C5 N1 Cd 121.8(2) . . ?
C12 N2 C6 125.5(3) . . ?
C12 N2 C4 116.1(3) . . ?
C6 N2 C4 118.1(3) . . ?
C17 N3 C13 118.0(3) . . ?
C17 N3 Cd 122.6(2) . . ?
C13 N3 Cd 119.4(2) . . ?
C24 N4 C18 124.7(3) . . ?
C24 N4 C16 117.4(3) . . ?
C18 N4 C16 117.6(3) . . ?
N1 C1 C2 122.8(4) . . ?
N1 C1 H1A 118.6 . . ?
C2 C1 H1A 118.6 . . ?
C3 C2 C1 119.4(4) . . ?
C3 C2 H2A 120.3 . . ?
C1 C2 H2A 120.3 . . ?
C4 C3 C2 117.9(4) . . ?
C4 C3 H3A 121.0 . . ?
C2 C3 H3A 121.0 . . ?
C3 C4 C5 119.8(3) . . ?
C3 C4 N2 123.0(3) . . ?
C5 C4 N2 117.2(3) . . ?
N1 C5 C4 122.5(3) . . ?
N1 C5 H5A 118.8 . . ?
C4 C5 H5A 118.8 . . ?
O1 C6 N2 120.7(3) . . ?
O1 C6 C7 123.2(3) . . ?
N2 C6 C7 116.0(3) . . ?
C8 C7 C9 120.0(3) . . ?
C8 C7 C6 119.8(3) . . ?
C9 C7 C6 120.1(3) . . ?
C7 C8 C11 120.6(3) . 2_762 ?
C7 C8 H8A 119.7 . . ?
C11 C8 H8A 119.7 2_762 . ?
C9 C9 C7 119.9(4) 2_762 . ?
C9 C9 C10 118.7(4) 2_762 . ?
C7 C9 C10 121.4(3) . . ?
C11 C10 C9 120.5(3) . . ?
C11 C10 C12 120.3(3) . . ?
C9 C10 C12 119.2(3) . . ?
C10 C11 C8 120.3(3) . 2_762 ?
C10 C11 H11A 119.8 . . ?
C8 C11 H11A 119.8 2_762 . ?
O2 C12 N2 120.5(3) . . ?
O2 C12 C10 122.2(4) . . ?
N2 C12 C10 117.3(3) . . ?
N3 C13 C14 122.6(4) . . ?
N3 C13 H13B 118.7 . . ?
C14 C13 H13B 118.7 . . ?
C13 C14 C15 118.7(4) . . ?
C13 C14 H14A 120.6 . . ?
C15 C14 H14A 120.6 . . ?
C16 C15 C14 119.2(3) . . ?
C16 C15 H15A 120.4 . . ?
C14 C15 H15A 120.4 . . ?
C17 C16 C15 118.5(3) . . ?
C17 C16 N4 121.3(3) . . ?
C15 C16 N4 120.1(3) . . ?
N3 C17 C16 123.0(3) . . ?
N3 C17 H17A 118.5 . . ?
C16 C17 H17A 118.5 . . ?
O3 C18 N4 120.3(3) . . ?
O3 C18 C19 122.8(3) . . ?
N4 C18 C19 116.9(3) . . ?
C20 C19 C21 120.0(3) . . ?
C20 C19 C18 120.0(3) . . ?
C21 C19 C18 120.0(3) . . ?
C19 C20 C23 120.4(3) . 2_863 ?
C19 C20 H20A 119.8 . . ?
C23 C20 H20A 119.8 2_863 . ?
C19 C21 C22 121.2(3) . . ?
C19 C21 C21 119.7(4) . 2_863 ?
C22 C21 C21 119.1(4) . 2_863 ?
C23 C22 C21 119.7(3) . . ?
C23 C22 C24 120.0(3) . . ?
C21 C22 C24 120.3(3) . . ?
C22 C23 C20 121.1(3) . 2_863 ?
C22 C23 H23A 119.5 . . ?
C20 C23 H23A 119.5 2_863 . ?
O4 C24 N4 120.4(3) . . ?
O4 C24 C22 123.0(3) . . ?
N4 C24 C22 116.6(3) . . ?
O6 C25 O5 125.6(4) . . ?
O6 C25 C26 118.1(4) . . ?
O5 C25 C26 116.1(4) . . ?
C36 C26 C27 119.7(3) . . ?
C36 C26 C25 114.4(3) . . ?
C27 C26 C25 125.7(3) . . ?
C33 C27 C26 117.5(3) . . ?
C33 C27 C28 117.2(3) . . ?
C26 C27 C28 125.4(3) . . ?
C30 C28 C27 119.4(3) . . ?
C30 C28 C29 116.0(3) . . ?
C27 C28 C29 124.3(3) . . ?
O7 C29 O8 127.5(4) . . ?
O7 C29 C28 117.6(3) . . ?
O8 C29 C28 114.7(4) . . ?
C28 C30 C31 122.6(4) . . ?
C28 C30 H30A 118.7 . . ?
C31 C30 H30A 118.7 . . ?
C32 C31 C30 119.8(4) . . ?
C32 C31 H31A 120.1 . . ?
C30 C31 H31A 120.1 . . ?
C31 C32 C33 120.1(3) . . ?
C31 C32 C37 118.6(3) . . ?
C33 C32 C37 121.3(3) . . ?
C34 C33 C32 118.7(3) . . ?
C34 C33 C27 120.5(3) . . ?
C32 C33 C27 120.8(3) . . ?
C35 C34 C33 119.9(3) . . ?
C35 C34 C38 119.2(3) . . ?
C33 C34 C38 120.9(3) . . ?
C34 C35 C36 120.2(3) . . ?
C34 C35 H35A 119.9 . . ?
C36 C35 H35A 119.9 . . ?
C26 C36 C35 122.2(3) . . ?
C26 C36 H36A 118.9 . . ?
C35 C36 H36A 118.9 . . ?
O9 C37 O10 118.3(4) . . ?
O9 C37 C32 124.5(4) . . ?
O10 C37 C32 117.2(3) . . ?
O11 C38 O10 118.6(4) . . ?
O11 C38 C34 123.5(4) . . ?
O10 C38 C34 117.9(3) . . ?

_refine_diff_density_max         1.562
_refine_diff_density_min         -0.403
_refine_diff_density_rms         0.081


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

data_2
_database_code_depnum_ccdc_archive 'CCDC 2395513'
loop_
_audit_author_name
_audit_author_address
'Jhy-Der Chen'
;Chung Yuan Christian University
Taiwan
;
_audit_update_record             
;
2024-11-04 deposited with the CCDC.	2025-01-14 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C21 H17 N2 O11 Zn'
_chemical_formula_weight         538.73

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'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.103(4)
_cell_length_b                   10.232(5)
_cell_length_c                   12.720(6)
_cell_angle_alpha                97.593(12)
_cell_angle_beta                 99.913(11)
_cell_angle_gamma                91.322(13)
_cell_volume                     1028.7(8)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    4587
_cell_measurement_theta_min      2.41
_cell_measurement_theta_max      28.36

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.739
_exptl_crystal_F_000             550
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.400
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    1.265
_shelx_estimated_absorpt_T_min   0.570
_shelx_estimated_absorpt_T_max   0.884
_exptl_absorpt_correction_type   multi_scan
_exptl_absorpt_correction_T_min  0.5245
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_process_details   'SADABS V2008/1 (Bruker AXS, 2008)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            19900
_diffrn_reflns_av_unetI/netI     0.1340
_diffrn_reflns_av_R_equivalents  0.1255
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         1.641
_diffrn_reflns_theta_max         25.998
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measured_fraction_theta_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_point_group_measured_fraction_full 0.991
_reflns_number_total             3990
_reflns_number_gt                2529
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0299P)²+0.5143P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3990
_refine_ls_number_parameters     316
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1386
_refine_ls_R_factor_gt           0.0742
_refine_ls_wR_factor_ref         0.1055
_refine_ls_wR_factor_gt          0.0917
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_restrained_S_all      1.064
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn Zn -0.25453(7) 0.85075(6) 0.51717(4) 0.02312(18) Uani 1 1 d . . . . .
O1 O -0.0769(5) 0.6520(3) 0.8648(3) 0.0489(11) Uani 1 1 d . . . . .
O2 O -0.2676(4) 0.8249(3) 0.3525(2) 0.0292(8) Uani 1 1 d . . . . .
O3 O -0.5415(4) 0.8205(3) 0.3533(3) 0.0346(9) Uani 1 1 d . . . . .
O4 O -0.4593(4) 1.0920(3) 0.3142(2) 0.0307(8) Uani 1 1 d . . . . .
O5 O -0.7317(4) 1.0782(3) 0.3264(2) 0.0286(8) Uani 1 1 d . . . . .
O6 O -0.5361(5) 0.5793(4) -0.1997(3) 0.0593(12) Uani 1 1 d . . . . .
O7 O -0.7223(4) 0.7317(3) -0.2097(2) 0.0353(9) Uani 1 1 d . . . . .
O8 O -0.8885(4) 0.8953(4) -0.2326(3) 0.0456(10) Uani 1 1 d . . . . .
O9 O -0.0010(4) 0.8679(3) 0.5545(2) 0.0388(9) Uani 1 1 d . . . . .
H9B H 0.032896 0.919648 0.612692 0.047 Uiso 1 1 d R U . . .
H9C H 0.042776 0.892398 0.503812 0.047 Uiso 1 1 d R U . . .
O10 O -0.2950(4) 1.0510(3) 0.5011(2) 0.0274(8) Uani 1 1 d . . . . .
H10B H -0.374233 1.074336 0.534388 0.033 Uiso 1 1 d R U . . .
H10C H -0.324623 1.061345 0.435438 0.033 Uiso 1 1 d R U . . .
N1 N -0.2662(5) 0.6542(4) 0.5391(3) 0.0288(10) Uani 1 1 d . . . . .
N2 N -0.1232(5) 0.4553(4) 0.7578(3) 0.0336(11) Uani 1 1 d . . . . .
H2A H -0.113794 0.371856 0.758673 0.040 Uiso 1 1 calc R U . . .
C1 C -0.3013(7) 0.5577(5) 0.4574(4) 0.0403(14) Uani 1 1 d . . . . .
H1A H -0.342675 0.579155 0.389316 0.048 Uiso 1 1 calc R U . . .
C2 C -0.2795(8) 0.4282(5) 0.4686(4) 0.0522(17) Uani 1 1 d . . . . .
H2B H -0.305800 0.362775 0.409429 0.063 Uiso 1 1 calc R U . . .
C3 C -0.2176(7) 0.3964(5) 0.5693(4) 0.0420(15) Uani 1 1 d . . . . .
H3A H -0.200322 0.308764 0.578641 0.050 Uiso 1 1 calc R U . . .
C4 C -0.1816(6) 0.4938(5) 0.6559(4) 0.0260(12) Uani 1 1 d . . . . .
C5 C -0.2064(6) 0.6226(5) 0.6379(4) 0.0313(13) Uani 1 1 d . . . . .
H5A H -0.181140 0.689802 0.695800 0.038 Uiso 1 1 calc R U . . .
C6 C -0.0796(6) 0.5326(5) 0.8547(4) 0.0291(12) Uani 1 1 d . . . . .
C7 C -0.0381(6) 0.4561(5) 0.9485(3) 0.0315(13) Uani 1 1 d . . . . .
H7A H 0.040061 0.389315 0.931811 0.038 Uiso 1 1 calc R U . . .
H7B H -0.139506 0.411444 0.959225 0.038 Uiso 1 1 calc R U . . .
C8 C -0.4190(7) 0.8212(4) 0.3060(4) 0.0235(12) Uani 1 1 d . . . . .
C9 C -0.4545(5) 0.8053(4) 0.1848(3) 0.0196(11) Uani 1 1 d . . . . .
C10 C -0.3768(6) 0.7028(5) 0.1342(4) 0.0277(12) Uani 1 1 d . . . . .
H10A H -0.293727 0.660155 0.174916 0.033 Uiso 1 1 calc R U . . .
C11 C -0.4195(6) 0.6615(5) 0.0241(4) 0.0301(12) Uani 1 1 d . . . . .
H11A H -0.364904 0.592171 -0.007861 0.036 Uiso 1 1 calc R U . . .
C12 C -0.5414(6) 0.7226(5) -0.0375(4) 0.0246(12) Uani 1 1 d . . . . .
C13 C -0.6168(5) 0.8324(4) 0.0101(3) 0.0182(11) Uani 1 1 d . . . . .
C14 C -0.5739(5) 0.8780(4) 0.1220(3) 0.0173(10) Uani 1 1 d . . . . .
C15 C -0.6512(5) 0.9931(4) 0.1629(3) 0.0185(11) Uani 1 1 d . . . . .
C16 C -0.6092(6) 1.0587(4) 0.2781(4) 0.0216(11) Uani 1 1 d . . . . .
C17 C -0.7619(5) 1.0565(5) 0.0946(4) 0.0266(12) Uani 1 1 d . . . . .
H17A H -0.810724 1.131703 0.122452 0.032 Uiso 1 1 calc R U . . .
C18 C -0.8026(5) 1.0113(5) -0.0147(4) 0.0267(12) Uani 1 1 d . . . . .
H18A H -0.876087 1.057069 -0.059500 0.032 Uiso 1 1 calc R U . . .
C19 C -0.7344(5) 0.8991(5) -0.0567(4) 0.0237(11) Uani 1 1 d . . . . .
C20 C -0.7883(6) 0.8471(5) -0.1706(4) 0.0290(12) Uani 1 1 d . . . . .
C21 C -0.5921(7) 0.6707(5) -0.1521(4) 0.0347(13) Uani 1 1 d . . . . .
O11 O 0.0330(4) 0.8207(3) 0.2572(3) 0.0508(11) Uani 1 1 d . . . . .
H11B H 0.096886 0.890117 0.271966 0.061 Uiso 1 1 d R U . . .
H11C H -0.062244 0.837169 0.274006 0.061 Uiso 1 1 d R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn O9 2.026(3) . ?
Zn O5 2.049(3) 2_476 ?
Zn O2 2.060(3) . ?
Zn N1 2.069(4) . ?
Zn O10 2.114(3) . ?
O1 C6 1.211(5) . ?
O2 C8 1.264(5) . ?
O3 C8 1.246(5) . ?
O4 C16 1.245(5) . ?
O5 C16 1.260(5) . ?
O6 C21 1.189(6) . ?
O7 C20 1.376(6) . ?
O7 C21 1.388(6) . ?
O8 C20 1.194(5) . ?
O9 H9B 0.8500 . ?
O9 H9C 0.8499 . ?
O10 H10B 0.8500 . ?
O10 H10C 0.8499 . ?
N1 C1 1.323(6) . ?
N1 C5 1.351(5) . ?
N2 C6 1.360(6) . ?
N2 C4 1.411(5) . ?
N2 H2A 0.8600 . ?
C1 C2 1.364(7) . ?
C1 H1A 0.9300 . ?
C2 C3 1.377(7) . ?
C2 H2B 0.9300 . ?
C3 C4 1.370(6) . ?
C3 H3A 0.9300 . ?
C4 C5 1.380(6) . ?
C5 H5A 0.9300 . ?
C6 C7 1.507(6) . ?
C7 C7 1.513(9) 2_567 ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 C9 1.505(6) . ?
C9 C10 1.379(6) . ?
C9 C14 1.432(6) . ?
C10 C11 1.389(6) . ?
C10 H10A 0.9300 . ?
C11 C12 1.368(6) . ?
C11 H11A 0.9300 . ?
C12 C13 1.408(6) . ?
C12 C21 1.468(6) . ?
C13 C19 1.414(6) . ?
C13 C14 1.418(6) . ?
C14 C15 1.426(6) . ?
C15 C17 1.373(6) . ?
C15 C16 1.508(6) . ?
C17 C18 1.386(6) . ?
C17 H17A 0.9300 . ?
C18 C19 1.371(6) . ?
C18 H18A 0.9300 . ?
C19 C20 1.464(6) . ?
O11 H11B 0.8499 . ?
O11 H11C 0.8500 . ?

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
O9 Zn O5 89.66(13) . 2_476 ?
O9 Zn O2 95.94(13) . . ?
O5 Zn O2 165.17(12) 2_476 . ?
O9 Zn N1 93.97(14) . . ?
O5 Zn N1 94.88(14) 2_476 . ?
O2 Zn N1 98.40(14) . . ?
O9 Zn O10 97.12(13) . . ?
O5 Zn O10 80.43(12) 2_476 . ?
O2 Zn O10 85.25(12) . . ?
N1 Zn O10 167.91(13) . . ?
C8 O2 Zn 109.9(3) . . ?
C16 O5 Zn 132.2(3) . 2_476 ?
C20 O7 C21 124.0(4) . . ?
Zn O9 H9B 112.1 . . ?
Zn O9 H9C 112.2 . . ?
H9B O9 H9C 110.0 . . ?
Zn O10 H10B 107.4 . . ?
Zn O10 H10C 111.3 . . ?
H10B O10 H10C 108.2 . . ?
C1 N1 C5 118.3(4) . . ?
C1 N1 Zn 122.4(3) . . ?
C5 N1 Zn 118.2(3) . . ?
C6 N2 C4 128.6(4) . . ?
C6 N2 H2A 115.7 . . ?
C4 N2 H2A 115.7 . . ?
N1 C1 C2 123.0(5) . . ?
N1 C1 H1A 118.5 . . ?
C2 C1 H1A 118.5 . . ?
C1 C2 C3 118.6(5) . . ?
C1 C2 H2B 120.7 . . ?
C3 C2 H2B 120.7 . . ?
C4 C3 C2 119.9(5) . . ?
C4 C3 H3A 120.0 . . ?
C2 C3 H3A 120.0 . . ?
C3 C4 C5 118.0(5) . . ?
C3 C4 N2 117.6(4) . . ?
C5 C4 N2 124.4(4) . . ?
N1 C5 C4 122.2(4) . . ?
N1 C5 H5A 118.9 . . ?
C4 C5 H5A 118.9 . . ?
O1 C6 N2 123.1(4) . . ?
O1 C6 C7 123.0(4) . . ?
N2 C6 C7 113.9(4) . . ?
C6 C7 C7 112.3(5) . 2_567 ?
C6 C7 H7A 109.1 . . ?
C7 C7 H7A 109.1 2_567 . ?
C6 C7 H7B 109.1 . . ?
C7 C7 H7B 109.1 2_567 . ?
H7A C7 H7B 107.9 . . ?
O3 C8 O2 124.4(4) . . ?
O3 C8 C9 117.5(4) . . ?
O2 C8 C9 117.9(4) . . ?
C10 C9 C14 119.7(4) . . ?
C10 C9 C8 115.2(4) . . ?
C14 C9 C8 124.7(4) . . ?
C9 C10 C11 121.7(4) . . ?
C9 C10 H10A 119.1 . . ?
C11 C10 H10A 119.1 . . ?
C12 C11 C10 120.3(4) . . ?
C12 C11 H11A 119.9 . . ?
C10 C11 H11A 119.9 . . ?
C11 C12 C13 119.6(4) . . ?
C11 C12 C21 118.9(4) . . ?
C13 C12 C21 121.4(4) . . ?
C12 C13 C19 118.5(4) . . ?
C12 C13 C14 121.3(4) . . ?
C19 C13 C14 120.2(4) . . ?
C13 C14 C15 117.6(4) . . ?
C13 C14 C9 117.2(4) . . ?
C15 C14 C9 125.2(4) . . ?
C17 C15 C14 120.2(4) . . ?
C17 C15 C16 115.9(4) . . ?
C14 C15 C16 123.7(4) . . ?
O4 C16 O5 127.0(4) . . ?
O4 C16 C15 117.0(4) . . ?
O5 C16 C15 115.9(4) . . ?
C15 C17 C18 121.7(4) . . ?
C15 C17 H17A 119.1 . . ?
C18 C17 H17A 119.1 . . ?
C19 C18 C17 119.9(4) . . ?
C19 C18 H18A 120.1 . . ?
C17 C18 H18A 120.1 . . ?
C18 C19 C13 120.3(4) . . ?
C18 C19 C20 119.2(4) . . ?
C13 C19 C20 120.5(4) . . ?
O8 C20 O7 116.8(4) . . ?
O8 C20 C19 125.2(5) . . ?
O7 C20 C19 118.0(4) . . ?
O6 C21 O7 116.7(5) . . ?
O6 C21 C12 126.5(5) . . ?
O7 C21 C12 116.7(4) . . ?
H11B O11 H11C 110.0 . . ?

_refine_diff_density_max         0.678
_refine_diff_density_min         -0.631
_refine_diff_density_rms         0.095

####################################################################### 
# 
# 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_7
_database_code_depnum_ccdc_archive 'CCDC 2395519'
loop_
_audit_author_name
_audit_author_address
'Jhy-Der Chen'
;Chung Yuan Christian University
Taiwan
;
_audit_update_record             
;
2024-11-04 deposited with the CCDC.	2025-01-14 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C21 H19 Cd N4 O7.50'
_chemical_formula_weight         559.80

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.1088(13)
_cell_length_b                   10.4401(13)
_cell_length_c                   11.9209(14)
_cell_angle_alpha                106.047(3)
_cell_angle_beta                 94.160(3)
_cell_angle_gamma                112.725(3)
_cell_volume                     1092.2(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    299(2)
_cell_measurement_reflns_used    6616
_cell_measurement_theta_min      2.23
_cell_measurement_theta_max      27.04

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.702
_exptl_crystal_F_000             562
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    1.054
_shelx_estimated_absorpt_T_min   0.678
_shelx_estimated_absorpt_T_max   0.902
_exptl_absorpt_correction_type   multi_scan
_exptl_absorpt_correction_T_min  0.5069
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_process_details   'sadabs v2008/1(bruker axs, 2008)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      299(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            21501
_diffrn_reflns_av_unetI/netI     0.0771
_diffrn_reflns_av_R_equivalents  0.0847
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         2.230
_diffrn_reflns_theta_max         25.998
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             4276
_reflns_number_gt                3249
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0210P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4276
_refine_ls_number_parameters     302
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0636
_refine_ls_R_factor_gt           0.0378
_refine_ls_wR_factor_ref         0.0655
_refine_ls_wR_factor_gt          0.0598
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_restrained_S_all      1.012
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd Cd -0.52268(3) -0.85818(3) 0.19396(2) 0.02320(9) Uani 1 1 d . . . . .
O1 O -0.8808(3) -1.0621(3) 0.5563(3) 0.0535(9) Uani 1 1 d . . . . .
O2 O -0.8812(3) -0.5828(3) 0.5187(2) 0.0379(7) Uani 1 1 d . . . . .
O3 O -0.3123(2) -0.6816(3) 0.1899(2) 0.0271(6) Uani 1 1 d . . . . .
O4 O -0.3911(3) -0.7203(3) -0.0028(2) 0.0293(6) Uani 1 1 d . . . . .
O5 O 0.2932(3) -0.0645(3) 0.1918(2) 0.0288(6) Uani 1 1 d . . . . .
O6 O 0.2101(3) -0.1193(3) -0.0018(2) 0.0302(6) Uani 1 1 d . . . . .
O7 O -0.4075(3) -1.0058(3) 0.1287(2) 0.0364(7) Uani 1 1 d . . . . .
H7B H -0.343115 -0.965664 0.091944 0.044 Uiso 1 1 d R U . . .
H7C H -0.469705 -1.087584 0.079594 0.044 Uiso 1 1 d R U . . .
N1 N -0.4765(3) -0.8016(3) 0.3986(3) 0.0289(8) Uani 1 1 d . . . . .
N2 N -0.8407(3) -0.8308(4) 0.5666(3) 0.0370(9) Uani 1 1 d . . . . .
H2A H -0.875038 -0.776614 0.543609 0.044 Uiso 1 1 calc R U . . .
N3 N -0.6672(3) -0.7400(3) 0.1715(3) 0.0291(8) Uani 1 1 d . . . . .
N4 N -1.0396(3) -0.6243(3) 0.3526(3) 0.0279(8) Uani 1 1 d . . . . .
H4A H -1.100846 -0.596919 0.324088 0.034 Uiso 1 1 calc R U . . .
C1 C -0.5774(4) -0.7832(4) 0.4610(3) 0.0333(10) Uani 1 1 d . . . . .
H1A H -0.651543 -0.767647 0.424216 0.040 Uiso 1 1 calc R U . . .
C2 C -0.5777(4) -0.7859(4) 0.5754(3) 0.0295(9) Uani 1 1 d . . . . .
C3 C -0.4658(4) -0.8066(4) 0.6301(3) 0.0357(10) Uani 1 1 d . . . . .
H3A H -0.462457 -0.810218 0.707260 0.043 Uiso 1 1 calc R U . . .
C4 C -0.3590(4) -0.8218(4) 0.5690(4) 0.0386(11) Uani 1 1 d . . . . .
H4B H -0.281615 -0.833487 0.605021 0.046 Uiso 1 1 calc R U . . .
C5 C -0.3687(4) -0.8195(4) 0.4536(3) 0.0333(10) Uani 1 1 d . . . . .
H5A H -0.297036 -0.830894 0.412540 0.040 Uiso 1 1 calc R U . . .
C6 C -0.6939(4) -0.7630(5) 0.6404(3) 0.0467(12) Uani 1 1 d . . . . .
H6A H -0.697414 -0.802384 0.705473 0.056 Uiso 1 1 calc R U . . .
H6B H -0.665171 -0.658138 0.674872 0.056 Uiso 1 1 calc R U . . .
C7 C -0.9223(4) -0.9749(5) 0.5345(3) 0.0330(10) Uani 1 1 d . . . . .
C8 C -0.6192(4) -0.6172(4) 0.1414(3) 0.0324(10) Uani 1 1 d . . . . .
H8A H -0.534502 -0.592395 0.110282 0.039 Uiso 1 1 calc R U . . .
C9 C -0.6902(4) -0.5273(4) 0.1547(3) 0.0321(10) Uani 1 1 d . . . . .
H9A H -0.655289 -0.444150 0.131471 0.039 Uiso 1 1 calc R U . . .
C10 C -0.8143(4) -0.5617(4) 0.2033(3) 0.0297(9) Uani 1 1 d . . . . .
H10A H -0.860198 -0.498491 0.217183 0.036 Uiso 1 1 calc R U . . .
C11 C -0.8703(4) -0.6898(4) 0.2311(3) 0.0218(8) Uani 1 1 d . . . . .
C12 C -0.7927(4) -0.7751(4) 0.2133(3) 0.0258(9) Uani 1 1 d . . . . .
H12A H -0.829147 -0.861991 0.231209 0.031 Uiso 1 1 calc R U . . .
C13 C -1.0118(4) -0.7406(4) 0.2742(3) 0.0280(9) Uani 1 1 d . . . . .
H13A H -1.091882 -0.794520 0.205357 0.034 Uiso 1 1 calc R U . . .
H13B H -1.011837 -0.808379 0.315727 0.034 Uiso 1 1 calc R U . . .
C14 C -0.9744(4) -0.5584(4) 0.4666(3) 0.0258(9) Uani 1 1 d . . . . .
C15 C -0.2940(4) -0.6623(4) 0.0897(3) 0.0216(8) Uani 1 1 d . . . . .
C16 C -0.1458(3) -0.5480(4) 0.0905(3) 0.0151(8) Uani 1 1 d . . . . .
C17 C -0.0981(4) -0.4165(4) 0.1811(3) 0.0233(9) Uani 1 1 d . . . . .
H17A H -0.147095 -0.409907 0.244050 0.028 Uiso 1 1 calc R U . . .
C18 C 0.0225(4) -0.2921(4) 0.1811(3) 0.0229(9) Uani 1 1 d . . . . .
H18A H 0.050693 -0.203872 0.242904 0.027 Uiso 1 1 calc R U . . .
C19 C 0.1001(3) -0.2977(4) 0.0914(3) 0.0175(8) Uani 1 1 d . . . . .
C20 C 0.2105(4) -0.1504(4) 0.0914(3) 0.0220(8) Uani 1 1 d . . . . .
C21 C -0.0620(3) -0.5638(3) -0.0007(3) 0.0148(8) Uani 1 1 d . . . . .
O8 O -1.099(2) -1.078(2) 0.0858(19) 0.381(11) Uiso 0.5 1 d . . P . .


_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
Cd O3 2.227(2) . ?
Cd O5 2.229(2) 1_445 ?
Cd O7 2.279(2) . ?
Cd N3 2.291(3) . ?
Cd N1 2.312(3) . ?
O1 C7 1.218(4) . ?
O2 C14 1.235(4) . ?
O3 C15 1.280(4) . ?
O4 C15 1.249(4) . ?
O5 C20 1.272(4) . ?
O6 C20 1.241(4) . ?
O7 H7B 0.8500 . ?
O7 H7C 0.8500 . ?
N1 C5 1.331(4) . ?
N1 C1 1.347(4) . ?
N2 C7 1.329(5) . ?
N2 C6 1.460(5) . ?
N2 H2A 0.8600 . ?
N3 C8 1.344(4) . ?
N3 C12 1.350(4) . ?
N4 C14 1.326(4) . ?
N4 C13 1.450(4) . ?
N4 H4A 0.8600 . ?
C1 C2 1.373(5) . ?
C1 H1A 0.9300 . ?
C2 C3 1.383(5) . ?
C2 C6 1.511(5) . ?
C3 C4 1.380(5) . ?
C3 H3A 0.9300 . ?
C4 C5 1.379(5) . ?
C4 H4B 0.9300 . ?
C5 H5A 0.9300 . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C7 C7 1.536(7) 2_336 ?
C8 C9 1.370(5) . ?
C8 H8A 0.9300 . ?
C9 C10 1.382(5) . ?
C9 H9A 0.9300 . ?
C10 C11 1.381(5) . ?
C10 H10A 0.9300 . ?
C11 C12 1.383(5) . ?
C11 C13 1.505(5) . ?
C12 H12A 0.9300 . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C14 C14 1.549(7) 2_346 ?
C15 C16 1.510(4) . ?
C16 C17 1.370(4) . ?
C16 C21 1.438(4) . ?
C17 C18 1.396(4) . ?
C17 H17A 0.9300 . ?
C18 C19 1.372(4) . ?
C18 H18A 0.9300 . ?
C19 C21 1.432(4) 2_545 ?
C19 C20 1.512(5) . ?
C21 C21 1.429(6) 2_545 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O3 Cd O5 167.76(9) . 1_445 ?
O3 Cd O7 83.11(9) . . ?
O5 Cd O7 84.85(9) 1_445 . ?
O3 Cd N3 96.79(10) . . ?
O5 Cd N3 95.05(10) 1_445 . ?
O7 Cd N3 154.94(10) . . ?
O3 Cd N1 95.16(9) . . ?
O5 Cd N1 85.58(9) 1_445 . ?
O7 Cd N1 103.91(10) . . ?
N3 Cd N1 101.07(11) . . ?
C15 O3 Cd 117.6(2) . . ?
C20 O5 Cd 117.2(2) . 1_665 ?
Cd O7 H7B 109.0 . . ?
Cd O7 H7C 109.0 . . ?
H7B O7 H7C 107.9 . . ?
C5 N1 C1 117.3(3) . . ?
C5 N1 Cd 121.1(3) . . ?
C1 N1 Cd 119.9(2) . . ?
C7 N2 C6 121.1(3) . . ?
C7 N2 H2A 119.5 . . ?
C6 N2 H2A 119.5 . . ?
C8 N3 C12 117.3(3) . . ?
C8 N3 Cd 122.4(2) . . ?
C12 N3 Cd 118.9(2) . . ?
C14 N4 C13 122.6(3) . . ?
C14 N4 H4A 118.7 . . ?
C13 N4 H4A 118.7 . . ?
N1 C1 C2 124.0(3) . . ?
N1 C1 H1A 118.0 . . ?
C2 C1 H1A 118.0 . . ?
C1 C2 C3 117.6(4) . . ?
C1 C2 C6 121.2(3) . . ?
C3 C2 C6 121.2(3) . . ?
C4 C3 C2 119.4(4) . . ?
C4 C3 H3A 120.3 . . ?
C2 C3 H3A 120.3 . . ?
C5 C4 C3 119.0(4) . . ?
C5 C4 H4B 120.5 . . ?
C3 C4 H4B 120.5 . . ?
N1 C5 C4 122.7(4) . . ?
N1 C5 H5A 118.6 . . ?
C4 C5 H5A 118.6 . . ?
N2 C6 C2 114.9(3) . . ?
N2 C6 H6A 108.6 . . ?
C2 C6 H6A 108.6 . . ?
N2 C6 H6B 108.6 . . ?
C2 C6 H6B 108.6 . . ?
H6A C6 H6B 107.5 . . ?
O1 C7 N2 124.5(4) . . ?
O1 C7 C7 121.5(5) . 2_336 ?
N2 C7 C7 114.0(5) . 2_336 ?
N3 C8 C9 122.5(4) . . ?
N3 C8 H8A 118.7 . . ?
C9 C8 H8A 118.7 . . ?
C8 C9 C10 119.1(4) . . ?
C8 C9 H9A 120.4 . . ?
C10 C9 H9A 120.4 . . ?
C11 C10 C9 120.1(3) . . ?
C11 C10 H10A 120.0 . . ?
C9 C10 H10A 120.0 . . ?
C10 C11 C12 116.9(3) . . ?
C10 C11 C13 122.9(3) . . ?
C12 C11 C13 120.2(3) . . ?
N3 C12 C11 124.1(3) . . ?
N3 C12 H12A 118.0 . . ?
C11 C12 H12A 118.0 . . ?
N4 C13 C11 115.1(3) . . ?
N4 C13 H13A 108.5 . . ?
C11 C13 H13A 108.5 . . ?
N4 C13 H13B 108.5 . . ?
C11 C13 H13B 108.5 . . ?
H13A C13 H13B 107.5 . . ?
O2 C14 N4 125.9(3) . . ?
O2 C14 C14 120.9(4) . 2_346 ?
N4 C14 C14 113.2(4) . 2_346 ?
O4 C15 O3 125.3(3) . . ?
O4 C15 C16 119.0(3) . . ?
O3 C15 C16 115.4(3) . . ?
C17 C16 C21 119.8(3) . . ?
C17 C16 C15 115.0(3) . . ?
C21 C16 C15 124.9(3) . . ?
C16 C17 C18 121.4(3) . . ?
C16 C17 H17A 119.3 . . ?
C18 C17 H17A 119.3 . . ?
C19 C18 C17 121.2(3) . . ?
C19 C18 H18A 119.4 . . ?
C17 C18 H18A 119.4 . . ?
C18 C19 C21 119.0(3) . 2_545 ?
C18 C19 C20 115.3(3) . . ?
C21 C19 C20 125.4(3) 2_545 . ?
O6 C20 O5 125.2(3) . . ?
O6 C20 C19 119.4(3) . . ?
O5 C20 C19 115.3(3) . . ?
C21 C21 C19 120.1(4) 2_545 2_545 ?
C21 C21 C16 118.0(4) 2_545 . ?
C19 C21 C16 121.9(3) 2_545 . ?

_refine_diff_density_max         0.558
_refine_diff_density_min         -0.462
_refine_diff_density_rms         0.099

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

data_4
_database_code_depnum_ccdc_archive 'CCDC 2395515'
loop_
_audit_author_name
_audit_author_address
'Jhy-Der Chen'
;Chung Yuan Christian University
Taiwan
;
_audit_update_record             
;
2024-11-04 deposited with the CCDC.	2025-01-14 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/1
_shelx_SHELXL_version_number     2019/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C39 H19 N4 O14 Zn'
_chemical_formula_weight         832.95

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'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.256(3)
_cell_length_b                   12.694(4)
_cell_length_c                   13.590(5)
_cell_angle_alpha                97.295(9)
_cell_angle_beta                 99.972(10)
_cell_angle_gamma                105.313(8)
_cell_volume                     1652.6(9)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    5665
_cell_measurement_theta_min      2.29
_cell_measurement_theta_max      24.71

_exptl_crystal_description       plate
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.674
_exptl_crystal_F_000             846
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.400
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    0.829
_shelx_estimated_absorpt_T_min   0.733
_shelx_estimated_absorpt_T_max   0.852
_exptl_absorpt_correction_type   multi_scan
_exptl_absorpt_correction_T_min  0.6289
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_process_details   'sadabs v2008/1(bruker axs, 2008)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            30296
_diffrn_reflns_av_unetI/netI     0.1108
_diffrn_reflns_av_R_equivalents  0.1137
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         1.547
_diffrn_reflns_theta_max         25.068
_diffrn_reflns_theta_full        25.068
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             5836
_reflns_number_gt                3613
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2019/1 (Sheldrick, 2019)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1042P)²+8.3159P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5836
_refine_ls_number_parameters     508
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.1468
_refine_ls_R_factor_gt           0.0838
_refine_ls_wR_factor_ref         0.2372
_refine_ls_wR_factor_gt          0.2025
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_restrained_S_all      1.049
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn Zn 0.85452(9) 0.93012(8) 0.63483(7) 0.0262(3) Uani 1 1 d . . . . .
O1 O 0.3563(6) 0.6920(5) 0.4232(5) 0.0570(19) Uani 1 1 d . . . . .
O2 O 0.2149(6) 0.7921(5) 0.7105(4) 0.0438(15) Uani 1 1 d . . . . .
O3 O 0.7507(7) 0.8309(5) 1.0699(5) 0.0522(17) Uani 1 1 d . . . . .
O4 O 0.8038(9) 0.5742(6) 0.8294(6) 0.083(3) Uani 1 1 d . . . . .
O5 O 0.7914(5) 0.7783(5) 0.5385(4) 0.0372(14) Uani 1 1 d . . . . .
O6 O 0.7849(5) 0.8486(4) 0.3947(4) 0.0355(13) Uani 1 1 d . . . . .
O7 O 1.0657(5) 0.8129(5) 0.4455(4) 0.0361(14) Uani 1 1 d . . . . .
O8 O 1.0676(5) 0.8995(4) 0.3105(4) 0.0379(14) Uani 1 1 d . . . . .
O9 O 0.4916(6) 0.2726(5) 0.1874(5) 0.0502(17) Uani 1 1 d . . . . .
O10 O 0.6703(6) 0.3123(5) 0.1118(5) 0.0496(16) Uani 1 1 d . . . . .
O11 O 0.8469(7) 0.3550(5) 0.0315(5) 0.064(2) Uani 1 1 d . . . . .
O12 O 1.0434(5) 0.9500(4) 0.6005(4) 0.0338(13) Uani 1 1 d . . . . .
H12B H 1.083401 1.017675 0.600183 0.041 Uiso 1 1 d R U . . .
H12C H 1.038211 0.910775 0.543584 0.041 Uiso 1 1 d R U . . .
N1 N 0.6475(6) 0.9343(5) 0.6248(5) 0.0301(15) Uani 1 1 d . . . . .
N2 N 0.2899(6) 0.7413(5) 0.5691(5) 0.0253(14) Uani 1 1 d . . . . .
N3 N 0.9109(6) 0.8907(5) 0.7772(4) 0.0274(15) Uani 1 1 d . . . . .
N4 N 0.7718(7) 0.7040(5) 0.9454(5) 0.0330(16) Uani 1 1 d . . . . .
C1 C 0.5399(8) 0.8427(7) 0.6025(6) 0.0303(18) Uani 1 1 d . . . . .
H1A H 0.557580 0.774450 0.591951 0.036 Uiso 1 1 calc R U . . .
C2 C 0.4035(8) 0.8430(6) 0.5940(6) 0.0296(18) Uani 1 1 d . . . . .
C3 C 0.3782(8) 0.9458(7) 0.6085(6) 0.037(2) Uani 1 1 d . . . . .
H3A H 0.287849 0.949550 0.602574 0.045 Uiso 1 1 calc R U . . .
C4 C 0.4871(8) 1.0419(7) 0.6318(7) 0.042(2) Uani 1 1 d . . . . .
H4A H 0.472131 1.111201 0.642346 0.051 Uiso 1 1 calc R U . . .
C5 C 0.6187(9) 1.0324(7) 0.6390(7) 0.040(2) Uani 1 1 d . . . . .
H5A H 0.692275 1.097259 0.654498 0.048 Uiso 1 1 calc R U . . .
C6 C 0.2732(8) 0.6696(7) 0.4769(6) 0.0341(19) Uani 1 1 d . . . . .
C7 C 0.1560(7) 0.5673(7) 0.4522(6) 0.0288(18) Uani 1 1 d . . . . .
C8 C 0.1925(7) 0.7266(6) 0.6322(6) 0.0266(17) Uani 1 1 d . . . . .
C9 C 0.1391(8) 0.4879(7) 0.3674(6) 0.038(2) Uani 1 1 d . . . . .
H9A H 0.204011 0.499533 0.326780 0.046 Uiso 1 1 calc R U . . .
C10 C 0.0284(8) 0.3915(7) 0.3410(6) 0.035(2) Uani 1 1 d . . . . .
H10A H 0.020709 0.339372 0.284100 0.042 Uiso 1 1 calc R U . . .
C11 C -0.0706(7) 0.3730(6) 0.3994(5) 0.0256(17) Uani 1 1 d . . . . .
C12 C -0.0568(7) 0.4501(6) 0.4862(6) 0.0259(17) Uani 1 1 d . . . . .
C13 C 1.0421(8) 0.9407(7) 0.8324(6) 0.0336(19) Uani 1 1 d . . . . .
H13A H 1.102931 0.991708 0.805672 0.040 Uiso 1 1 calc R U . . .
C14 C 1.0872(9) 0.9180(7) 0.9266(6) 0.041(2) Uani 1 1 d . . . . .
H14A H 1.176412 0.955671 0.963318 0.049 Uiso 1 1 calc R U . . .
C15 C 1.0021(9) 0.8405(7) 0.9668(6) 0.042(2) Uani 1 1 d . . . . .
H15A H 1.032928 0.823380 1.029603 0.051 Uiso 1 1 calc R U . . .
C16 C 0.8686(8) 0.7882(6) 0.9109(6) 0.0305(18) Uani 1 1 d . . . . .
C17 C 0.8273(8) 0.8163(6) 0.8177(6) 0.0326(19) Uani 1 1 d . . . . .
H17A H 0.736976 0.781824 0.781439 0.039 Uiso 1 1 calc R U . . .
C18 C 0.7139(9) 0.7365(7) 1.0264(6) 0.0328(19) Uani 1 1 d . . . . .
C19 C 0.6035(8) 0.6480(6) 1.0514(5) 0.0260(17) Uani 1 1 d . . . . .
C20 C 0.5448(9) 0.6724(7) 1.1308(6) 0.037(2) Uani 1 1 d . . . . .
H20A H 0.579285 0.741918 1.172610 0.044 Uiso 1 1 calc R U . . .
C21 C 0.5567(7) 0.5402(6) 0.9903(5) 0.0245(16) Uani 1 1 d . . . . .
C22 C 0.6195(8) 0.5131(6) 0.9107(5) 0.0262(17) Uani 1 1 d . . . . .
C23 C 0.5684(9) 0.4079(7) 0.8507(6) 0.040(2) Uani 1 1 d . . . . .
H23A H 0.609324 0.390089 0.797423 0.048 Uiso 1 1 calc R U . . .
C24 C 0.7370(10) 0.5958(7) 0.8902(7) 0.043(2) Uani 1 1 d . . . . .
C25 C 0.7833(7) 0.7719(6) 0.4437(6) 0.0284(18) Uani 1 1 d . . . . .
C26 C 0.7576(7) 0.6560(6) 0.3817(6) 0.0243(17) Uani 1 1 d . . . . .
C27 C 0.8295(7) 0.6328(6) 0.3036(5) 0.0256(17) Uani 1 1 d . . . . .
C28 C 0.7776(7) 0.5258(6) 0.2397(5) 0.0259(17) Uani 1 1 d . . . . .
C29 C 0.8415(8) 0.4974(7) 0.1596(6) 0.0292(18) Uani 1 1 d . . . . .
C30 C 0.7912(9) 0.3852(7) 0.0961(7) 0.041(2) Uani 1 1 d . . . . .
C31 C 0.5996(8) 0.3390(7) 0.1848(6) 0.0319(19) Uani 1 1 d . . . . .
C32 C 0.6592(7) 0.4467(6) 0.2548(6) 0.0259(17) Uani 1 1 d . . . . .
C33 C 0.5960(8) 0.4704(6) 0.3316(6) 0.0334(19) Uani 1 1 d . . . . .
H33A H 0.519565 0.417707 0.341794 0.040 Uiso 1 1 calc R U . . .
C34 C 0.6472(8) 0.5742(7) 0.3947(6) 0.035(2) Uani 1 1 d . . . . .
H34A H 0.604704 0.588728 0.447917 0.042 Uiso 1 1 calc R U . . .
C35 C 0.9527(9) 0.5740(7) 0.1410(6) 0.038(2) Uani 1 1 d . . . . .
H35A H 0.992851 0.556041 0.087309 0.046 Uiso 1 1 calc R U . . .
C36 C 1.0051(8) 0.6787(7) 0.2028(6) 0.0342(19) Uani 1 1 d . . . . .
H36A H 1.080023 0.729701 0.188869 0.041 Uiso 1 1 calc R U . . .
C37 C 0.9504(8) 0.7096(6) 0.2836(6) 0.0274(17) Uani 1 1 d . . . . .
C38 C 1.0316(7) 0.8175(6) 0.3539(6) 0.0257(17) Uani 1 1 d . . . . .
C39 C 0.4972(14) 0.0040(12) 0.0510(9) 0.082(4) Uiso 1 1 d D . . . .
O13 O 0.568(3) 0.1234(19) 0.087(2) 0.346(14) Uiso 1 1 d D . . . .
H13B H 0.600367 0.151461 0.039828 0.415 Uiso 1 1 d R U . . .
O14 O 0.429(4) -0.079(2) 0.090(3) 0.45(2) Uiso 1 1 d 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
Zn O12 2.029(5) . ?
Zn O5 2.063(5) . ?
Zn N3 2.084(6) . ?
Zn O8 2.084(6) 2_776 ?
Zn N1 2.119(6) . ?
O1 C6 1.216(9) . ?
O2 C8 1.211(9) . ?
O3 C18 1.197(9) . ?
O4 C24 1.212(10) . ?
O5 C25 1.267(9) . ?
O6 C25 1.246(9) . ?
O7 C38 1.247(9) . ?
O8 C38 1.264(9) . ?
O9 C31 1.211(9) . ?
O10 C31 1.384(10) . ?
O10 C30 1.405(10) . ?
O11 C30 1.204(10) . ?
O12 H12B 0.8500 . ?
O12 H12C 0.8500 . ?
N1 C1 1.333(10) . ?
N1 C5 1.352(10) . ?
N2 C6 1.409(10) . ?
N2 C8 1.416(9) . ?
N2 C2 1.448(10) . ?
N3 C17 1.341(9) . ?
N3 C13 1.362(10) . ?
N4 C24 1.401(10) . ?
N4 C18 1.405(10) . ?
N4 C16 1.440(9) . ?
C1 C2 1.385(11) . ?
C1 H1A 0.9300 . ?
C2 C3 1.393(11) . ?
C3 C4 1.377(12) . ?
C3 H3A 0.9300 . ?
C4 C5 1.374(12) . ?
C4 H4A 0.9300 . ?
C5 H5A 0.9300 . ?
C6 C7 1.473(11) . ?
C7 C9 1.385(11) . ?
C7 C12 1.417(10) 2_566 ?
C8 C11 1.479(10) 2_566 ?
C9 C10 1.389(11) . ?
C9 H9A 0.9300 . ?
C10 C11 1.383(10) . ?
C10 H10A 0.9300 . ?
C11 C12 1.395(10) . ?
C12 C12 1.431(15) 2_566 ?
C13 C14 1.377(11) . ?
C13 H13A 0.9300 . ?
C14 C15 1.370(11) . ?
C14 H14A 0.9300 . ?
C15 C16 1.387(12) . ?
C15 H15A 0.9300 . ?
C16 C17 1.385(11) . ?
C17 H17A 0.9300 . ?
C18 C19 1.490(10) . ?
C19 C20 1.364(10) . ?
C19 C21 1.421(10) . ?
C20 C23 1.411(11) 2_667 ?
C20 H20A 0.9300 . ?
C21 C22 1.403(10) . ?
C21 C21 1.418(14) 2_667 ?
C22 C23 1.389(11) . ?
C22 C24 1.468(11) . ?
C23 H23A 0.9300 . ?
C25 C26 1.532(10) . ?
C26 C34 1.374(10) . ?
C26 C27 1.436(10) . ?
C27 C28 1.429(10) . ?
C27 C37 1.451(10) . ?
C28 C29 1.420(10) . ?
C28 C32 1.421(10) . ?
C29 C35 1.373(11) . ?
C29 C30 1.478(12) . ?
C31 C32 1.474(11) . ?
C32 C33 1.363(11) . ?
C33 C34 1.392(11) . ?
C33 H33A 0.9300 . ?
C34 H34A 0.9300 . ?
C35 C36 1.394(11) . ?
C35 H35A 0.9300 . ?
C36 C37 1.376(11) . ?
C36 H36A 0.9300 . ?
C37 C38 1.507(11) . ?
C39 O14 1.330(10) . ?
C39 C39 1.39(2) 2_655 ?
C39 O13 1.47(2) . ?
O13 H13B 0.8500 . ?

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
O12 Zn O5 87.0(2) . . ?
O12 Zn N3 95.2(2) . . ?
O5 Zn N3 103.4(2) . . ?
O12 Zn O8 83.1(2) . 2_776 ?
O5 Zn O8 161.5(2) . 2_776 ?
N3 Zn O8 93.1(2) . 2_776 ?
O12 Zn N1 160.0(2) . . ?
O5 Zn N1 91.9(2) . . ?
N3 Zn N1 104.5(2) . . ?
O8 Zn N1 92.0(2) 2_776 . ?
C25 O5 Zn 121.1(5) . . ?
C38 O8 Zn 132.4(5) . 2_776 ?
C31 O10 C30 123.6(7) . . ?
Zn O12 H12B 111.5 . . ?
Zn O12 H12C 111.8 . . ?
H12B O12 H12C 109.5 . . ?
C1 N1 C5 116.7(7) . . ?
C1 N1 Zn 122.8(5) . . ?
C5 N1 Zn 120.5(5) . . ?
C6 N2 C8 123.6(6) . . ?
C6 N2 C2 117.8(6) . . ?
C8 N2 C2 118.1(6) . . ?
C17 N3 C13 117.2(6) . . ?
C17 N3 Zn 124.2(5) . . ?
C13 N3 Zn 118.6(5) . . ?
C24 N4 C18 125.2(7) . . ?
C24 N4 C16 116.2(6) . . ?
C18 N4 C16 118.5(6) . . ?
N1 C1 C2 124.0(8) . . ?
N1 C1 H1A 118.0 . . ?
C2 C1 H1A 118.0 . . ?
C1 C2 C3 117.5(7) . . ?
C1 C2 N2 122.1(7) . . ?
C3 C2 N2 120.5(7) . . ?
C4 C3 C2 119.9(8) . . ?
C4 C3 H3A 120.1 . . ?
C2 C3 H3A 120.1 . . ?
C5 C4 C3 118.0(8) . . ?
C5 C4 H4A 121.0 . . ?
C3 C4 H4A 121.0 . . ?
N1 C5 C4 123.9(8) . . ?
N1 C5 H5A 118.1 . . ?
C4 C5 H5A 118.1 . . ?
O1 C6 N2 119.8(7) . . ?
O1 C6 C7 123.1(8) . . ?
N2 C6 C7 117.1(6) . . ?
C9 C7 C12 119.0(7) . 2_566 ?
C9 C7 C6 120.6(7) . . ?
C12 C7 C6 120.4(7) 2_566 . ?
O2 C8 N2 119.4(7) . . ?
O2 C8 C11 123.2(7) . 2_566 ?
N2 C8 C11 117.3(7) . 2_566 ?
C7 C9 C10 122.1(7) . . ?
C7 C9 H9A 119.0 . . ?
C10 C9 H9A 119.0 . . ?
C11 C10 C9 120.1(7) . . ?
C11 C10 H10A 119.9 . . ?
C9 C10 H10A 119.9 . . ?
C10 C11 C12 119.7(7) . . ?
C10 C11 C8 119.9(7) . 2_566 ?
C12 C11 C8 120.4(7) . 2_566 ?
C11 C12 C7 120.9(7) . 2_566 ?
C11 C12 C12 120.6(8) . 2_566 ?
C7 C12 C12 118.5(9) 2_566 2_566 ?
N3 C13 C14 121.9(7) . . ?
N3 C13 H13A 119.1 . . ?
C14 C13 H13A 119.1 . . ?
C15 C14 C13 120.7(8) . . ?
C15 C14 H14A 119.6 . . ?
C13 C14 H14A 119.6 . . ?
C14 C15 C16 117.9(8) . . ?
C14 C15 H15A 121.0 . . ?
C16 C15 H15A 121.0 . . ?
C17 C16 C15 119.0(7) . . ?
C17 C16 N4 118.7(7) . . ?
C15 C16 N4 122.3(7) . . ?
N3 C17 C16 123.3(7) . . ?
N3 C17 H17A 118.4 . . ?
C16 C17 H17A 118.4 . . ?
O3 C18 N4 120.7(7) . . ?
O3 C18 C19 123.2(7) . . ?
N4 C18 C19 116.1(7) . . ?
C20 C19 C21 120.6(7) . . ?
C20 C19 C18 119.6(7) . . ?
C21 C19 C18 119.8(7) . . ?
C19 C20 C23 119.9(7) . 2_667 ?
C19 C20 H20A 120.0 . . ?
C23 C20 H20A 120.0 2_667 . ?
C22 C21 C21 119.8(9) . 2_667 ?
C22 C21 C19 121.0(7) . . ?
C21 C21 C19 119.1(8) 2_667 . ?
C23 C22 C21 119.4(7) . . ?
C23 C22 C24 120.4(7) . . ?
C21 C22 C24 120.2(7) . . ?
C22 C23 C20 121.0(7) . 2_667 ?
C22 C23 H23A 119.5 . . ?
C20 C23 H23A 119.5 2_667 . ?
O4 C24 N4 119.8(8) . . ?
O4 C24 C22 123.1(8) . . ?
N4 C24 C22 117.1(7) . . ?
O6 C25 O5 126.8(7) . . ?
O6 C25 C26 116.5(7) . . ?
O5 C25 C26 116.6(7) . . ?
C34 C26 C27 119.3(7) . . ?
C34 C26 C25 116.2(7) . . ?
C27 C26 C25 124.0(6) . . ?
C28 C27 C26 117.6(6) . . ?
C28 C27 C37 117.1(7) . . ?
C26 C27 C37 125.3(7) . . ?
C29 C28 C32 119.1(7) . . ?
C29 C28 C27 120.9(7) . . ?
C32 C28 C27 120.1(7) . . ?
C35 C29 C28 120.1(7) . . ?
C35 C29 C30 119.0(7) . . ?
C28 C29 C30 120.8(7) . . ?
O11 C30 O10 119.3(8) . . ?
O11 C30 C29 123.4(8) . . ?
O10 C30 C29 117.3(7) . . ?
O9 C31 O10 118.1(7) . . ?
O9 C31 C32 123.4(7) . . ?
O10 C31 C32 118.4(7) . . ?
C33 C32 C28 120.8(7) . . ?
C33 C32 C31 118.9(7) . . ?
C28 C32 C31 120.2(7) . . ?
C32 C33 C34 119.3(7) . . ?
C32 C33 H33A 120.3 . . ?
C34 C33 H33A 120.3 . . ?
C26 C34 C33 122.9(8) . . ?
C26 C34 H34A 118.6 . . ?
C33 C34 H34A 118.6 . . ?
C29 C35 C36 119.8(7) . . ?
C29 C35 H35A 120.1 . . ?
C36 C35 H35A 120.1 . . ?
C37 C36 C35 122.7(7) . . ?
C37 C36 H36A 118.7 . . ?
C35 C36 H36A 118.7 . . ?
C36 C37 C27 119.4(7) . . ?
C36 C37 C38 116.7(7) . . ?
C27 C37 C38 123.5(7) . . ?
O7 C38 O8 127.9(7) . . ?
O7 C38 C37 116.6(6) . . ?
O8 C38 C37 115.1(7) . . ?
O14 C39 C39 124(2) . 2_655 ?
O14 C39 O13 135.7(19) . . ?
C39 C39 O13 99.9(18) 2_655 . ?
C39 O13 H13B 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C5 N1 C1 C2 -0.5(11) . . . . ?
Zn N1 C1 C2 -179.0(6) . . . . ?
N1 C1 C2 C3 0.8(12) . . . . ?
N1 C1 C2 N2 179.7(7) . . . . ?
C6 N2 C2 C1 -58.7(10) . . . . ?
C8 N2 C2 C1 129.0(8) . . . . ?
C6 N2 C2 C3 120.2(8) . . . . ?
C8 N2 C2 C3 -52.1(10) . . . . ?
C1 C2 C3 C4 -0.9(12) . . . . ?
N2 C2 C3 C4 -179.8(7) . . . . ?
C2 C3 C4 C5 0.6(13) . . . . ?
C1 N1 C5 C4 0.1(12) . . . . ?
Zn N1 C5 C4 178.7(7) . . . . ?
C3 C4 C5 N1 -0.2(14) . . . . ?
C8 N2 C6 O1 174.7(8) . . . . ?
C2 N2 C6 O1 2.9(11) . . . . ?
C8 N2 C6 C7 -7.4(11) . . . . ?
C2 N2 C6 C7 -179.2(7) . . . . ?
O1 C6 C7 C9 3.3(13) . . . . ?
N2 C6 C7 C9 -174.5(7) . . . . ?
O1 C6 C7 C12 -175.2(8) . . . 2_566 ?
N2 C6 C7 C12 7.0(11) . . . 2_566 ?
C6 N2 C8 O2 179.9(7) . . . . ?
C2 N2 C8 O2 -8.3(10) . . . . ?
C6 N2 C8 C11 3.0(10) . . . 2_566 ?
C2 N2 C8 C11 174.7(6) . . . 2_566 ?
C12 C7 C9 C10 -0.3(13) 2_566 . . . ?
C6 C7 C9 C10 -178.8(8) . . . . ?
C7 C9 C10 C11 0.9(13) . . . . ?
C9 C10 C11 C12 -1.6(12) . . . . ?
C9 C10 C11 C8 176.5(7) . . . 2_566 ?
C10 C11 C12 C7 -179.4(7) . . . 2_566 ?
C8 C11 C12 C7 2.4(11) 2_566 . . 2_566 ?
C10 C11 C12 C12 1.8(13) . . . 2_566 ?
C8 C11 C12 C12 -176.4(8) 2_566 . . 2_566 ?
C17 N3 C13 C14 -1.1(12) . . . . ?
Zn N3 C13 C14 -179.3(7) . . . . ?
N3 C13 C14 C15 2.3(14) . . . . ?
C13 C14 C15 C16 -1.7(14) . . . . ?
C14 C15 C16 C17 0.0(13) . . . . ?
C14 C15 C16 N4 178.8(8) . . . . ?
C24 N4 C16 C17 67.6(10) . . . . ?
C18 N4 C16 C17 -108.6(9) . . . . ?
C24 N4 C16 C15 -111.2(9) . . . . ?
C18 N4 C16 C15 72.6(11) . . . . ?
C13 N3 C17 C16 -0.7(12) . . . . ?
Zn N3 C17 C16 177.5(6) . . . . ?
C15 C16 C17 N3 1.2(13) . . . . ?
N4 C16 C17 N3 -177.6(7) . . . . ?
C24 N4 C18 O3 179.4(8) . . . . ?
C16 N4 C18 O3 -4.7(12) . . . . ?
C24 N4 C18 C19 -2.2(12) . . . . ?
C16 N4 C18 C19 173.6(7) . . . . ?
O3 C18 C19 C20 -3.4(13) . . . . ?
N4 C18 C19 C20 178.3(7) . . . . ?
O3 C18 C19 C21 174.3(8) . . . . ?
N4 C18 C19 C21 -4.0(11) . . . . ?
C21 C19 C20 C23 -3.5(12) . . . 2_667 ?
C18 C19 C20 C23 174.2(8) . . . 2_667 ?
C20 C19 C21 C22 -177.8(8) . . . . ?
C18 C19 C21 C22 4.6(11) . . . . ?
C20 C19 C21 C21 3.1(13) . . . 2_667 ?
C18 C19 C21 C21 -174.5(8) . . . 2_667 ?
C21 C21 C22 C23 1.0(13) 2_667 . . . ?
C19 C21 C22 C23 -178.1(7) . . . . ?
C21 C21 C22 C24 -179.9(9) 2_667 . . . ?
C19 C21 C22 C24 1.0(11) . . . . ?
C21 C22 C23 C20 -0.7(13) . . . 2_667 ?
C24 C22 C23 C20 -179.8(8) . . . 2_667 ?
C18 N4 C24 O4 -171.8(9) . . . . ?
C16 N4 C24 O4 12.2(13) . . . . ?
C18 N4 C24 C22 7.6(12) . . . . ?
C16 N4 C24 C22 -168.4(7) . . . . ?
C23 C22 C24 O4 -8.4(15) . . . . ?
C21 C22 C24 O4 172.6(10) . . . . ?
C23 C22 C24 N4 172.2(8) . . . . ?
C21 C22 C24 N4 -6.8(12) . . . . ?
Zn O5 C25 O6 -14.4(10) . . . . ?
Zn O5 C25 C26 170.7(4) . . . . ?
O6 C25 C26 C34 -123.4(8) . . . . ?
O5 C25 C26 C34 52.1(10) . . . . ?
O6 C25 C26 C27 48.4(10) . . . . ?
O5 C25 C26 C27 -136.1(7) . . . . ?
C34 C26 C27 C28 2.8(11) . . . . ?
C25 C26 C27 C28 -168.7(7) . . . . ?
C34 C26 C27 C37 -177.7(7) . . . . ?
C25 C26 C27 C37 10.8(12) . . . . ?
C26 C27 C28 C29 178.8(7) . . . . ?
C37 C27 C28 C29 -0.7(10) . . . . ?
C26 C27 C28 C32 -0.2(10) . . . . ?
C37 C27 C28 C32 -179.7(7) . . . . ?
C32 C28 C29 C35 177.4(7) . . . . ?
C27 C28 C29 C35 -1.6(11) . . . . ?
C32 C28 C29 C30 -3.4(11) . . . . ?
C27 C28 C29 C30 177.6(7) . . . . ?
C31 O10 C30 O11 179.3(8) . . . . ?
C31 O10 C30 C29 -1.9(12) . . . . ?
C35 C29 C30 O11 3.9(13) . . . . ?
C28 C29 C30 O11 -175.3(9) . . . . ?
C35 C29 C30 O10 -174.8(7) . . . . ?
C28 C29 C30 O10 6.0(11) . . . . ?
C30 O10 C31 O9 175.3(8) . . . . ?
C30 O10 C31 C32 -4.4(11) . . . . ?
C29 C28 C32 C33 179.2(7) . . . . ?
C27 C28 C32 C33 -1.8(11) . . . . ?
C29 C28 C32 C31 -3.1(11) . . . . ?
C27 C28 C32 C31 175.9(7) . . . . ?
O9 C31 C32 C33 5.1(12) . . . . ?
O10 C31 C32 C33 -175.2(7) . . . . ?
O9 C31 C32 C28 -172.6(8) . . . . ?
O10 C31 C32 C28 7.1(11) . . . . ?
C28 C32 C33 C34 1.2(12) . . . . ?
C31 C32 C33 C34 -176.6(7) . . . . ?
C27 C26 C34 C33 -3.6(12) . . . . ?
C25 C26 C34 C33 168.5(7) . . . . ?
C32 C33 C34 C26 1.6(13) . . . . ?
C28 C29 C35 C36 1.8(12) . . . . ?
C30 C29 C35 C36 -177.4(8) . . . . ?
C29 C35 C36 C37 0.4(13) . . . . ?
C35 C36 C37 C27 -2.8(12) . . . . ?
C35 C36 C37 C38 170.1(7) . . . . ?
C28 C27 C37 C36 2.8(10) . . . . ?
C26 C27 C37 C36 -176.6(7) . . . . ?
C28 C27 C37 C38 -169.5(7) . . . . ?
C26 C27 C37 C38 11.0(11) . . . . ?
Zn O8 C38 O7 -20.6(12) 2_776 . . . ?
Zn O8 C38 C37 166.7(5) 2_776 . . . ?
C36 C37 C38 O7 -123.6(8) . . . . ?
C27 C37 C38 O7 48.9(10) . . . . ?
C36 C37 C38 O8 50.0(10) . . . . ?
C27 C37 C38 O8 -137.5(7) . . . . ?

_refine_diff_density_max         2.095
_refine_diff_density_min         -0.853
_refine_diff_density_rms         0.124

