# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# 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_t
_database_code_depnum_ccdc_archive 'CCDC 1518234'
loop_
_audit_author_name
_audit_author_address
'Xiao-Li Chen'
;Yanan University
China
;
_audit_update_record             
;
2019-10-11 deposited with the CCDC.	2019-11-04 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C36 H26 N4 O11 Zn2'
_chemical_formula_sum            'C36 H26 N4 O11 Zn2'
_chemical_formula_weight         821.35

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                   10.917(2)
_cell_length_b                   11.636(2)
_cell_length_c                   13.446(3)
_cell_angle_alpha                89.384(3)
_cell_angle_beta                 79.203(3)
_cell_angle_gamma                84.122(3)
_cell_volume                     1668.8(6)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    3158
_cell_measurement_theta_min      2.22
_cell_measurement_theta_max      27.34

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.635
_exptl_crystal_F_000             836
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.210
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.130
_exptl_absorpt_coefficient_mu    1.508
_shelx_estimated_absorpt_T_min   0.742
_shelx_estimated_absorpt_T_max   0.828
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.742
_exptl_absorpt_correction_T_max  0.828
_exptl_absorpt_process_details   ?
_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  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            8363
_diffrn_reflns_av_unetI/netI     0.0620
_diffrn_reflns_av_R_equivalents  0.0250
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         2.218
_diffrn_reflns_theta_max         25.500
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measured_fraction_theta_full 0.984
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_Laue_measured_fraction_full 0.984
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_point_group_measured_fraction_full 0.984
_reflns_number_total             6101
_reflns_number_gt                4011
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0432P)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         6101
_refine_ls_number_parameters     482
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0803
_refine_ls_R_factor_gt           0.0418
_refine_ls_wR_factor_ref         0.0982
_refine_ls_wR_factor_gt          0.0896
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_restrained_S_all      1.026
_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
Zn1 Zn 0.35904(4) 0.22535(4) 0.39087(3) 0.03389(14) Uani 1 1 d . . . . .
Zn2 Zn 0.33871(4) 0.81635(4) 0.01047(3) 0.03527(14) Uani 1 1 d . . . . .
O1 O 0.2268(3) 0.1640(2) 0.2779(2) 0.0490(7) Uani 1 1 d . . . . .
O2 O 0.3465(3) 0.3073(2) 0.26061(19) 0.0420(7) Uani 1 1 d . . . . .
O3 O 0.4585(2) 0.1397(2) 0.0795(2) 0.0396(6) Uani 1 1 d . . . . .
O4 O 0.4945(2) 0.2573(2) -0.0498(2) 0.0460(7) Uani 1 1 d . . . . .
O5 O 0.0345(2) 0.36929(19) 0.24622(19) 0.0383(6) Uani 1 1 d . . . . .
O6 O 0.2182(3) 0.7348(2) 0.1107(2) 0.0461(7) Uani 1 1 d . . . . .
O7 O 0.1832(3) 0.8500(2) 0.2466(2) 0.0474(7) Uani 1 1 d . . . . .
O8 O -0.2110(2) 0.7783(2) 0.49684(19) 0.0418(7) Uani 1 1 d . . . . .
O9 O -0.2606(3) 0.6002(2) 0.5133(2) 0.0593(9) Uani 1 1 d . . . . .
O10 O 0.3117(3) 0.9642(2) 0.0960(2) 0.0467(7) Uani 1 1 d D . . . .
H10 H 0.268(3) 0.945(3) 0.1522(17) 0.056 Uiso 1 1 d D U . . .
H10B H 0.358(3) 1.018(2) 0.102(3) 0.056 Uiso 1 1 d D U . . .
O11 O 0.0087(8) 0.1205(8) 0.4272(7) 0.104(2) Uiso 0.5 1 d . . P A 1
O11A O 0.0442(9) 0.0485(8) 0.4263(7) 0.104(2) Uiso 0.5 1 d . . P B 2
N1 N 0.5192(3) 0.2461(3) 0.4509(2) 0.0372(8) Uani 1 1 d . . . . .
N2 N 0.4636(3) 0.0639(3) 0.3605(2) 0.0367(8) Uani 1 1 d . . . . .
N3 N 0.3481(3) 0.6851(3) -0.1030(2) 0.0384(8) Uani 1 1 d . . . . .
N4 N 0.2260(3) 0.8937(3) -0.0886(2) 0.0357(8) Uani 1 1 d . . . . .
C1 C 0.2687(4) 0.2490(3) 0.2309(3) 0.0331(9) Uani 1 1 d . . . . .
C2 C 0.2191(3) 0.2852(3) 0.1372(3) 0.0267(8) Uani 1 1 d . . . . .
C3 C 0.2865(3) 0.2647(3) 0.0397(3) 0.0303(8) Uani 1 1 d . . . . .
C4 C 0.2300(4) 0.2936(3) -0.0428(3) 0.0379(9) Uani 1 1 d . . . . .
H4 H 0.275331 0.280022 -0.108112 0.045 Uiso 1 1 calc R U . . .
C5 C 0.1070(4) 0.3424(3) -0.0289(3) 0.0437(10) Uani 1 1 d . . . . .
H5 H 0.068553 0.357914 -0.084423 0.052 Uiso 1 1 calc R U . . .
C6 C 0.0419(4) 0.3678(3) 0.0672(3) 0.0395(10) Uani 1 1 d . . . . .
H6 H -0.040212 0.402289 0.077257 0.047 Uiso 1 1 calc R U . . .
C7 C 0.0996(3) 0.3416(3) 0.1486(3) 0.0308(9) Uani 1 1 d . . . . .
C8 C 0.4208(4) 0.2156(3) 0.0220(3) 0.0354(9) Uani 1 1 d . . . . .
C9 C 0.0251(3) 0.4849(3) 0.2742(3) 0.0311(8) Uani 1 1 d . . . . .
C10 C 0.1016(3) 0.5628(3) 0.2240(3) 0.0314(9) Uani 1 1 d . . . . .
H10A H 0.163007 0.538750 0.168457 0.038 Uiso 1 1 calc R U . . .
C11 C 0.0867(3) 0.6768(3) 0.2566(3) 0.0297(8) Uani 1 1 d . . . . .
C12 C -0.0069(3) 0.7130(3) 0.3382(3) 0.0306(8) Uani 1 1 d . . . . .
H12 H -0.017801 0.789652 0.359702 0.037 Uiso 1 1 calc R U . . .
C13 C -0.0840(3) 0.6343(3) 0.3876(3) 0.0307(8) Uani 1 1 d . . . . .
C14 C -0.0656(3) 0.5194(3) 0.3563(3) 0.0329(9) Uani 1 1 d . . . . .
H14 H -0.114800 0.465789 0.391128 0.039 Uiso 1 1 calc R U . . .
C15 C 0.1703(3) 0.7617(3) 0.2013(3) 0.0323(9) Uani 1 1 d . . . . .
C16 C -0.1921(4) 0.6713(3) 0.4720(3) 0.0360(9) Uani 1 1 d . . . . .
C17 C 0.5390(4) 0.3396(4) 0.5009(3) 0.0503(11) Uani 1 1 d . . . . .
H17 H 0.478521 0.402806 0.508400 0.060 Uiso 1 1 calc R U . . .
C18 C 0.6448(5) 0.3460(4) 0.5415(4) 0.0645(14) Uani 1 1 d . . . . .
H18 H 0.655303 0.411877 0.576246 0.077 Uiso 1 1 calc R U . . .
C19 C 0.7325(5) 0.2550(5) 0.5298(4) 0.0706(15) Uani 1 1 d . . . . .
H19 H 0.805266 0.257697 0.555924 0.085 Uiso 1 1 calc R U . . .
C20 C 0.7148(4) 0.1574(4) 0.4789(3) 0.0584(12) Uani 1 1 d . . . . .
H20 H 0.774948 0.093843 0.470987 0.070 Uiso 1 1 calc R U . . .
C21 C 0.6068(4) 0.1553(3) 0.4401(3) 0.0385(9) Uani 1 1 d . . . . .
C22 C 0.5784(4) 0.0549(3) 0.3851(3) 0.0364(9) Uani 1 1 d . . . . .
C23 C 0.6604(4) -0.0434(4) 0.3611(3) 0.0533(12) Uani 1 1 d . . . . .
H23 H 0.738684 -0.049714 0.379608 0.064 Uiso 1 1 calc R U . . .
C24 C 0.6246(5) -0.1324(4) 0.3091(3) 0.0631(14) Uani 1 1 d . . . . .
H24 H 0.679160 -0.198886 0.291699 0.076 Uiso 1 1 calc R U . . .
C25 C 0.5095(5) -0.1222(4) 0.2836(3) 0.0598(13) Uani 1 1 d . . . . .
H25 H 0.484678 -0.180773 0.247739 0.072 Uiso 1 1 calc R U . . .
C26 C 0.4294(4) -0.0225(3) 0.3120(3) 0.0476(11) Uani 1 1 d . . . . .
H26 H 0.349421 -0.016285 0.296600 0.057 Uiso 1 1 calc R U . . .
C27 C 0.4173(4) 0.5830(3) -0.1083(3) 0.0527(12) Uani 1 1 d . . . . .
H27 H 0.465758 0.564739 -0.059160 0.063 Uiso 1 1 calc R U . . .
C28 C 0.4192(5) 0.5039(4) -0.1842(4) 0.0584(13) Uani 1 1 d . . . . .
H28 H 0.467971 0.433266 -0.186260 0.070 Uiso 1 1 calc R U . . .
C29 C 0.3483(5) 0.5308(4) -0.2561(4) 0.0586(13) Uani 1 1 d . . . . .
H29 H 0.347385 0.478573 -0.307779 0.070 Uiso 1 1 calc R U . . .
C30 C 0.2781(4) 0.6364(4) -0.2510(3) 0.0493(11) Uani 1 1 d . . . . .
H30 H 0.230591 0.657082 -0.300247 0.059 Uiso 1 1 calc R U . . .
C31 C 0.2786(4) 0.7110(3) -0.1731(3) 0.0348(9) Uani 1 1 d . . . . .
C32 C 0.2037(3) 0.8262(3) -0.1617(3) 0.0352(9) Uani 1 1 d . . . . .
C33 C 0.1150(4) 0.8613(4) -0.2200(3) 0.0487(11) Uani 1 1 d . . . . .
H33 H 0.099893 0.812533 -0.269737 0.058 Uiso 1 1 calc R U . . .
C34 C 0.0496(4) 0.9688(4) -0.2038(4) 0.0601(13) Uani 1 1 d . . . . .
H34 H -0.011169 0.993106 -0.241700 0.072 Uiso 1 1 calc R U . . .
C35 C 0.0747(4) 1.0388(4) -0.1321(4) 0.0580(13) Uani 1 1 d . . . . .
H35 H 0.032999 1.112632 -0.121232 0.070 Uiso 1 1 calc R U . . .
C36 C 0.1626(4) 0.9990(3) -0.0755(3) 0.0504(11) Uani 1 1 d . . . . .
H36 H 0.178949 1.047351 -0.026002 0.060 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
Zn1 O8 1.998(3) 2_566 ?
Zn1 O2 2.005(3) . ?
Zn1 N1 2.095(3) . ?
Zn1 N2 2.098(3) . ?
Zn1 O1 2.441(3) . ?
Zn1 O9 2.455(3) 2_566 ?
Zn1 C1 2.530(4) . ?
Zn1 C16 2.551(4) 2_566 ?
Zn2 O6 2.003(3) . ?
Zn2 O10 2.045(3) . ?
Zn2 O4 2.089(3) 2_665 ?
Zn2 N4 2.112(3) . ?
Zn2 N3 2.152(3) . ?
Zn2 O3 2.417(3) 2_665 ?
Zn2 C8 2.568(4) 2_665 ?
O1 C1 1.248(4) . ?
O2 C1 1.262(4) . ?
O3 C8 1.256(4) . ?
O4 C8 1.263(4) . ?
O5 C9 1.390(4) . ?
O5 C7 1.395(4) . ?
O6 C15 1.261(4) . ?
O7 C15 1.233(4) . ?
O8 C16 1.278(4) . ?
O9 C16 1.230(4) . ?
O10 H10 0.858(10) . ?
O10 H10B 0.859(10) . ?
N1 C21 1.340(5) . ?
N1 C17 1.341(5) . ?
N2 C26 1.326(5) . ?
N2 C22 1.347(5) . ?
N3 C31 1.330(5) . ?
N3 C27 1.337(5) . ?
N4 C32 1.336(5) . ?
N4 C36 1.341(5) . ?
C1 C2 1.502(5) . ?
C2 C7 1.382(5) . ?
C2 C3 1.387(5) . ?
C3 C4 1.390(5) . ?
C3 C8 1.495(5) . ?
C4 C5 1.382(5) . ?
C4 H4 0.9300 . ?
C5 C6 1.372(5) . ?
C5 H5 0.9300 . ?
C6 C7 1.378(5) . ?
C6 H6 0.9300 . ?
C9 C14 1.370(5) . ?
C9 C10 1.380(5) . ?
C10 C11 1.386(5) . ?
C10 H10A 0.9300 . ?
C11 C12 1.388(5) . ?
C11 C15 1.509(5) . ?
C12 C13 1.387(5) . ?
C12 H12 0.9300 . ?
C13 C14 1.390(5) . ?
C13 C16 1.506(5) . ?
C14 H14 0.9300 . ?
C17 C18 1.376(6) . ?
C17 H17 0.9300 . ?
C18 C19 1.343(7) . ?
C18 H18 0.9300 . ?
C19 C20 1.381(6) . ?
C19 H19 0.9300 . ?
C20 C21 1.378(6) . ?
C20 H20 0.9300 . ?
C21 C22 1.479(5) . ?
C22 C23 1.380(5) . ?
C23 C24 1.384(6) . ?
C23 H23 0.9300 . ?
C24 C25 1.356(7) . ?
C24 H24 0.9300 . ?
C25 C26 1.390(6) . ?
C25 H25 0.9300 . ?
C26 H26 0.9300 . ?
C27 C28 1.377(6) . ?
C27 H27 0.9300 . ?
C28 C29 1.362(6) . ?
C28 H28 0.9300 . ?
C29 C30 1.376(6) . ?
C29 H29 0.9300 . ?
C30 C31 1.369(5) . ?
C30 H30 0.9300 . ?
C31 C32 1.490(5) . ?
C32 C33 1.384(5) . ?
C33 C34 1.373(6) . ?
C33 H33 0.9300 . ?
C34 C35 1.352(6) . ?
C34 H34 0.9300 . ?
C35 C36 1.375(6) . ?
C35 H35 0.9300 . ?
C36 H36 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O8 Zn1 O2 121.84(11) 2_566 . ?
O8 Zn1 N1 109.71(12) 2_566 . ?
O2 Zn1 N1 116.07(12) . . ?
O8 Zn1 N2 113.32(11) 2_566 . ?
O2 Zn1 N2 109.83(11) . . ?
N1 Zn1 N2 77.81(12) . . ?
O8 Zn1 O1 87.24(10) 2_566 . ?
O2 Zn1 O1 58.52(10) . . ?
N1 Zn1 O1 160.27(11) . . ?
N2 Zn1 O1 86.34(11) . . ?
O8 Zn1 O9 57.93(10) 2_566 2_566 ?
O2 Zn1 O9 90.18(10) . 2_566 ?
N1 Zn1 O9 87.02(12) . 2_566 ?
N2 Zn1 O9 158.71(11) . 2_566 ?
O1 Zn1 O9 111.16(10) . 2_566 ?
O8 Zn1 C1 105.25(11) 2_566 . ?
O2 Zn1 C1 29.51(11) . . ?
N1 Zn1 C1 142.89(12) . . ?
N2 Zn1 C1 99.60(11) . . ?
O1 Zn1 C1 29.02(10) . . ?
O9 Zn1 C1 101.50(11) 2_566 . ?
O8 Zn1 C16 29.58(11) 2_566 2_566 ?
O2 Zn1 C16 106.84(11) . 2_566 ?
N1 Zn1 C16 99.65(12) . 2_566 ?
N2 Zn1 C16 140.16(12) . 2_566 ?
O1 Zn1 C16 100.05(11) . 2_566 ?
O9 Zn1 C16 28.36(10) 2_566 2_566 ?
C1 Zn1 C16 104.72(12) . 2_566 ?
O6 Zn2 O10 93.39(11) . . ?
O6 Zn2 O4 98.50(11) . 2_665 ?
O10 Zn2 O4 99.36(12) . 2_665 ?
O6 Zn2 N4 103.50(12) . . ?
O10 Zn2 N4 90.94(12) . . ?
O4 Zn2 N4 155.08(11) 2_665 . ?
O6 Zn2 N3 91.99(11) . . ?
O10 Zn2 N3 167.10(12) . . ?
O4 Zn2 N3 91.41(12) 2_665 . ?
N4 Zn2 N3 76.39(12) . . ?
O6 Zn2 O3 156.39(10) . 2_665 ?
O10 Zn2 O3 93.06(10) . 2_665 ?
O4 Zn2 O3 58.02(9) 2_665 2_665 ?
N4 Zn2 O3 99.08(10) . 2_665 ?
N3 Zn2 O3 86.62(10) . 2_665 ?
O6 Zn2 C8 127.42(12) . 2_665 ?
O10 Zn2 C8 99.49(12) . 2_665 ?
O4 Zn2 C8 29.22(10) 2_665 2_665 ?
N4 Zn2 C8 126.79(12) . 2_665 ?
N3 Zn2 C8 86.45(12) . 2_665 ?
O3 Zn2 C8 28.98(10) 2_665 2_665 ?
C1 O1 Zn1 79.5(2) . . ?
C1 O2 Zn1 99.0(2) . . ?
C8 O3 Zn2 82.2(2) . 2_665 ?
C8 O4 Zn2 96.9(2) . 2_665 ?
C9 O5 C7 115.9(3) . . ?
C15 O6 Zn2 129.3(2) . . ?
C16 O8 Zn1 99.9(2) . 2_566 ?
C16 O9 Zn1 80.1(2) . 2_566 ?
Zn2 O10 H10 103(3) . . ?
Zn2 O10 H10B 134(3) . . ?
H10 O10 H10B 114(4) . . ?
C21 N1 C17 118.3(4) . . ?
C21 N1 Zn1 115.8(2) . . ?
C17 N1 Zn1 125.9(3) . . ?
C26 N2 C22 119.6(4) . . ?
C26 N2 Zn1 124.8(3) . . ?
C22 N2 Zn1 115.3(2) . . ?
C31 N3 C27 119.0(3) . . ?
C31 N3 Zn2 115.5(2) . . ?
C27 N3 Zn2 125.5(3) . . ?
C32 N4 C36 117.8(3) . . ?
C32 N4 Zn2 116.7(2) . . ?
C36 N4 Zn2 124.8(3) . . ?
O1 C1 O2 123.0(3) . . ?
O1 C1 C2 117.6(3) . . ?
O2 C1 C2 119.3(3) . . ?
O1 C1 Zn1 71.5(2) . . ?
O2 C1 Zn1 51.53(18) . . ?
C2 C1 Zn1 169.8(3) . . ?
C7 C2 C3 118.2(3) . . ?
C7 C2 C1 118.2(3) . . ?
C3 C2 C1 123.6(3) . . ?
C2 C3 C4 119.8(3) . . ?
C2 C3 C8 120.9(3) . . ?
C4 C3 C8 119.3(3) . . ?
C5 C4 C3 120.7(4) . . ?
C5 C4 H4 119.7 . . ?
C3 C4 H4 119.7 . . ?
C6 C5 C4 119.7(4) . . ?
C6 C5 H5 120.1 . . ?
C4 C5 H5 120.1 . . ?
C5 C6 C7 119.2(4) . . ?
C5 C6 H6 120.4 . . ?
C7 C6 H6 120.4 . . ?
C6 C7 C2 122.1(3) . . ?
C6 C7 O5 119.4(3) . . ?
C2 C7 O5 118.5(3) . . ?
O3 C8 O4 122.1(4) . . ?
O3 C8 C3 120.7(3) . . ?
O4 C8 C3 117.1(3) . . ?
O3 C8 Zn2 68.8(2) . 2_665 ?
O4 C8 Zn2 53.84(19) . 2_665 ?
C3 C8 Zn2 165.9(3) . 2_665 ?
C14 C9 C10 120.5(3) . . ?
C14 C9 O5 116.3(3) . . ?
C10 C9 O5 123.2(3) . . ?
C9 C10 C11 119.9(3) . . ?
C9 C10 H10A 120.0 . . ?
C11 C10 H10A 120.0 . . ?
C10 C11 C12 119.9(3) . . ?
C10 C11 C15 119.7(3) . . ?
C12 C11 C15 120.4(3) . . ?
C13 C12 C11 119.8(3) . . ?
C13 C12 H12 120.1 . . ?
C11 C12 H12 120.1 . . ?
C12 C13 C14 119.8(3) . . ?
C12 C13 C16 121.6(3) . . ?
C14 C13 C16 118.6(3) . . ?
C9 C14 C13 120.1(3) . . ?
C9 C14 H14 120.0 . . ?
C13 C14 H14 120.0 . . ?
O7 C15 O6 126.6(3) . . ?
O7 C15 C11 118.4(3) . . ?
O6 C15 C11 115.0(3) . . ?
O9 C16 O8 122.0(4) . . ?
O9 C16 C13 120.2(3) . . ?
O8 C16 C13 117.8(3) . . ?
O9 C16 Zn1 71.5(2) . 2_566 ?
O8 C16 Zn1 50.50(18) . 2_566 ?
C13 C16 Zn1 168.3(3) . 2_566 ?
N1 C17 C18 122.9(4) . . ?
N1 C17 H17 118.6 . . ?
C18 C17 H17 118.6 . . ?
C19 C18 C17 118.5(5) . . ?
C19 C18 H18 120.8 . . ?
C17 C18 H18 120.8 . . ?
C18 C19 C20 120.0(5) . . ?
C18 C19 H19 120.0 . . ?
C20 C19 H19 120.0 . . ?
C21 C20 C19 119.1(5) . . ?
C21 C20 H20 120.4 . . ?
C19 C20 H20 120.4 . . ?
N1 C21 C20 121.2(4) . . ?
N1 C21 C22 115.4(3) . . ?
C20 C21 C22 123.4(4) . . ?
N2 C22 C23 120.9(4) . . ?
N2 C22 C21 115.4(3) . . ?
C23 C22 C21 123.7(4) . . ?
C22 C23 C24 119.2(4) . . ?
C22 C23 H23 120.4 . . ?
C24 C23 H23 120.4 . . ?
C25 C24 C23 119.6(4) . . ?
C25 C24 H24 120.2 . . ?
C23 C24 H24 120.2 . . ?
C24 C25 C26 118.8(4) . . ?
C24 C25 H25 120.6 . . ?
C26 C25 H25 120.6 . . ?
N2 C26 C25 121.9(4) . . ?
N2 C26 H26 119.0 . . ?
C25 C26 H26 119.0 . . ?
N3 C27 C28 122.0(4) . . ?
N3 C27 H27 119.0 . . ?
C28 C27 H27 119.0 . . ?
C29 C28 C27 118.9(4) . . ?
C29 C28 H28 120.5 . . ?
C27 C28 H28 120.5 . . ?
C28 C29 C30 118.9(4) . . ?
C28 C29 H29 120.6 . . ?
C30 C29 H29 120.6 . . ?
C31 C30 C29 119.7(4) . . ?
C31 C30 H30 120.2 . . ?
C29 C30 H30 120.2 . . ?
N3 C31 C30 121.5(4) . . ?
N3 C31 C32 115.7(3) . . ?
C30 C31 C32 122.8(4) . . ?
N4 C32 C33 121.6(4) . . ?
N4 C32 C31 115.0(3) . . ?
C33 C32 C31 123.3(4) . . ?
C34 C33 C32 119.4(4) . . ?
C34 C33 H33 120.3 . . ?
C32 C33 H33 120.3 . . ?
C35 C34 C33 119.2(4) . . ?
C35 C34 H34 120.4 . . ?
C33 C34 H34 120.4 . . ?
C34 C35 C36 119.0(4) . . ?
C34 C35 H35 120.5 . . ?
C36 C35 H35 120.5 . . ?
N4 C36 C35 122.9(4) . . ?
N4 C36 H36 118.5 . . ?
C35 C36 H36 118.5 . . ?

_refine_diff_density_max         0.742
_refine_diff_density_min         -0.603
_refine_diff_density_rms         0.079

####################################################################### 
# 
# 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_t_pl
_database_code_depnum_ccdc_archive 'CCDC 1518236'
loop_
_audit_author_name
_audit_author_address
chenxiaoli
;Yanan University
China
;
_audit_update_record             
;
2019-10-29 deposited with the CCDC.	2019-11-04 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C26 H16 Cd N2 O9'
_chemical_formula_sum            'C26 H16 Cd N2 O9'
_chemical_formula_weight         612.81

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

_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                   9.9092(15)
_cell_length_b                   10.9883(16)
_cell_length_c                   12.2949(18)
_cell_angle_alpha                66.678(2)
_cell_angle_beta                 70.060(2)
_cell_angle_gamma                84.850(2)
_cell_volume                     1154.1(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    5499
_cell_measurement_theta_min      2.38
_cell_measurement_theta_max      30.58

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.763
_exptl_crystal_F_000             612
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.230
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    1.009
_shelx_estimated_absorpt_T_min   0.688
_shelx_estimated_absorpt_T_max   0.824
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.757
_exptl_absorpt_correction_T_max  0.817
_exptl_absorpt_process_details   ?
_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            7652
_diffrn_reflns_av_unetI/netI     0.0188
_diffrn_reflns_av_R_equivalents  0.0087
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         2.175
_diffrn_reflns_theta_max         30.728
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.800
_diffrn_measured_fraction_theta_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.800
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.800
_diffrn_reflns_point_group_measured_fraction_full 0.987
_reflns_number_total             5751
_reflns_number_gt                5294
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0790P)²+0.0100P] 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         5751
_refine_ls_number_parameters     346
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0294
_refine_ls_R_factor_gt           0.0264
_refine_ls_wR_factor_ref         0.0928
_refine_ls_wR_factor_gt          0.0892
_refine_ls_goodness_of_fit_ref   0.976
_refine_ls_restrained_S_all      0.976
_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
Cd1 Cd 1.23469(2) 0.46513(2) 0.20379(2) 0.02998(7) Uani 1 1 d . . . . .
O1 O 1.17866(17) 0.67622(15) 0.04384(14) 0.0349(3) Uani 1 1 d . . . . .
O2 O 1.37358(19) 0.6815(2) -0.11998(16) 0.0485(5) Uani 1 1 d . . . . .
H2 H 1.405(4) 0.642(4) -0.063(3) 0.058 Uiso 1 1 d . U . . .
O3 O 1.4021(2) 0.9329(2) -0.56136(18) 0.0657(6) Uani 1 1 d . . . . .
O4 O 1.2246(2) 1.0705(2) -0.58844(15) 0.0515(5) Uani 1 1 d D . . . .
H4 H 1.280(3) 1.108(3) -0.6652(14) 0.062 Uiso 1 1 d D U . . .
O5 O 0.84177(16) 0.96374(14) -0.18700(14) 0.0334(3) Uani 1 1 d . . . . .
O6 O 0.77653(17) 0.60713(15) -0.04708(15) 0.0341(3) Uani 1 1 d . . . . .
O7 O 0.67455(17) 0.73743(15) -0.18425(13) 0.0347(3) Uani 1 1 d . . . . .
O8 O 0.46061(16) 0.57937(14) 0.08291(13) 0.0302(3) Uani 1 1 d . . . . .
O9 O 0.3483(2) 0.6223(2) 0.24974(19) 0.0632(6) Uani 1 1 d . . . . .
N1 N 0.9867(2) 0.44467(18) 0.28842(17) 0.0332(4) Uani 1 1 d . . . . .
N2 N 1.1683(2) 0.3570(2) 0.42179(18) 0.0403(4) Uani 1 1 d . . . . .
C1 C 1.2429(2) 0.71180(19) -0.06946(19) 0.0299(4) Uani 1 1 d . . . . .
C2 C 1.1787(2) 0.79917(18) -0.16624(18) 0.0271(4) Uani 1 1 d . . . . .
C3 C 1.2609(2) 0.8431(2) -0.29397(19) 0.0312(4) Uani 1 1 d . . . . .
H3 H 1.3552 0.8187 -0.3195 0.037 Uiso 1 1 calc R U . . .
C4 C 1.1981(2) 0.92472(19) -0.38261(18) 0.0296(4) Uani 1 1 d . . . . .
C5 C 1.0580(2) 0.96154(19) -0.34321(18) 0.0294(4) Uani 1 1 d . . . . .
H5 H 1.0168 1.0160 -0.4022 0.035 Uiso 1 1 calc R U . . .
C6 C 0.9781(2) 0.91701(17) -0.21490(18) 0.0265(4) Uani 1 1 d . . . . .
C7 C 1.0377(2) 0.83515(18) -0.12556(18) 0.0281(4) Uani 1 1 d . . . . .
H7 H 0.9846 0.8050 -0.0403 0.034 Uiso 1 1 calc R U . . .
C8 C 1.2879(2) 0.9743(2) -0.5197(2) 0.0357(4) Uani 1 1 d . . . . .
C9 C 0.7459(2) 0.91726(18) -0.06357(19) 0.0278(4) Uani 1 1 d . . . . .
C10 C 0.6670(2) 0.79668(18) -0.01455(17) 0.0249(3) Uani 1 1 d . . . . .
C11 C 0.5535(2) 0.76374(19) 0.10042(18) 0.0268(4) Uani 1 1 d . . . . .
C12 C 0.5268(2) 0.8468(2) 0.1664(2) 0.0348(4) Uani 1 1 d . . . . .
H12 H 0.4527 0.8240 0.2431 0.042 Uiso 1 1 calc R U . . .
C13 C 0.6111(3) 0.9640(2) 0.1173(2) 0.0433(5) Uani 1 1 d . . . . .
H13 H 0.5943 1.0181 0.1622 0.052 Uiso 1 1 calc R U . . .
C14 C 0.7196(3) 0.9994(2) 0.0020(2) 0.0397(5) Uani 1 1 d . . . . .
H14 H 0.7747 1.0781 -0.0315 0.048 Uiso 1 1 calc R U . . .
C15 C 0.7081(2) 0.70700(18) -0.08659(17) 0.0263(4) Uani 1 1 d . . . . .
C16 C 0.4491(2) 0.6470(2) 0.14859(18) 0.0299(4) Uani 1 1 d . . . . .
C17 C 0.9013(3) 0.4855(2) 0.2176(2) 0.0422(5) Uani 1 1 d . . . . .
H17 H 0.9441 0.5213 0.1307 0.051 Uiso 1 1 calc R U . . .
C18 C 0.7532(3) 0.4772(3) 0.2670(3) 0.0538(7) Uani 1 1 d . . . . .
H18 H 0.6971 0.5059 0.2152 0.065 Uiso 1 1 calc R U . . .
C19 C 0.6909(3) 0.4239(4) 0.3975(4) 0.0628(8) Uani 1 1 d . . . . .
H19 H 0.5915 0.4179 0.4345 0.075 Uiso 1 1 calc R U . . .
C20 C 0.7771(3) 0.3804(3) 0.4711(3) 0.0540(7) Uani 1 1 d . . . . .
H20 H 0.7361 0.3437 0.5582 0.065 Uiso 1 1 calc R U . . .
C21 C 0.9269(2) 0.3912(2) 0.4148(2) 0.0346(4) Uani 1 1 d . . . . .
C22 C 1.0272(3) 0.3453(2) 0.4889(2) 0.0363(5) Uani 1 1 d . . . . .
C23 C 0.9609(6) 0.2956(4) 0.6180(4) 0.0290(10) Uiso 0.5 1 d . . P A 1
H23 H 0.8617 0.2903 0.6564 0.035 Uiso 0.5 1 calc R U P A 1
C24 C 1.0563(7) 0.2541(5) 0.6849(5) 0.0335(10) Uiso 0.5 1 d . . P A 1
H24 H 1.0209 0.2204 0.7723 0.040 Uiso 0.5 1 calc R U P A 1
C25 C 1.2012(8) 0.2622(5) 0.6244(6) 0.0398(12) Uiso 0.5 1 d . . P A 1
H25 H 1.2629 0.2354 0.6712 0.048 Uiso 0.5 1 calc R U P A 1
C23A C 1.0023(7) 0.2895(5) 0.6228(5) 0.0385(13) Uiso 0.5 1 d . . P A 2
H23A H 0.9081 0.2821 0.6765 0.046 Uiso 0.5 1 calc R U P A 2
C24A C 1.1080(8) 0.2467(5) 0.6758(6) 0.0417(12) Uiso 0.5 1 d . . P A 2
H24A H 1.0850 0.2124 0.7626 0.050 Uiso 0.5 1 calc R U P A 2
C25A C 1.2473(8) 0.2551(6) 0.6000(6) 0.0489(16) Uiso 0.5 1 d . . P A 2
H25A H 1.3230 0.2218 0.6301 0.059 Uiso 0.5 1 calc R U P A 2
C26 C 1.2628(4) 0.3137(3) 0.4830(3) 0.0569(7) Uani 1 1 d . . . . .
H26 H 1.3608 0.3152 0.4409 0.068 Uiso 1 1 calc R U . A 1


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cd1 N1 2.3109(19) . ?
Cd1 N2 2.333(2) . ?
Cd1 O8 2.3567(15) 1_655 ?
Cd1 O6 2.3934(16) 2_765 ?
Cd1 O7 2.3953(16) 2_765 ?
Cd1 O9 2.4748(19) 1_655 ?
Cd1 O1 2.5412(14) . ?
Cd1 C15 2.7173(19) 2_765 ?
O1 C1 1.228(2) . ?
O2 C1 1.309(3) . ?
O2 H2 0.81(4) . ?
O3 C8 1.202(3) . ?
O4 C8 1.326(3) . ?
O4 H4 0.860(10) . ?
O5 C6 1.380(2) . ?
O5 C9 1.399(2) . ?
O6 C15 1.253(2) . ?
O6 Cd1 2.3934(16) 2_765 ?
O7 C15 1.264(2) . ?
O7 Cd1 2.3953(16) 2_765 ?
O8 C16 1.271(3) . ?
O8 Cd1 2.3568(15) 1_455 ?
O9 C16 1.246(3) . ?
O9 Cd1 2.4748(19) 1_455 ?
N1 C17 1.342(3) . ?
N1 C21 1.350(3) . ?
N2 C26 1.337(4) . ?
N2 C22 1.347(3) . ?
C1 C2 1.498(3) . ?
C2 C7 1.393(3) . ?
C2 C3 1.400(3) . ?
C3 C4 1.403(3) . ?
C3 H3 0.9300 . ?
C4 C5 1.387(3) . ?
C4 C8 1.506(3) . ?
C5 C6 1.400(3) . ?
C5 H5 0.9300 . ?
C6 C7 1.389(3) . ?
C7 H7 0.9300 . ?
C9 C14 1.387(3) . ?
C9 C10 1.401(3) . ?
C10 C11 1.406(3) . ?
C10 C15 1.515(3) . ?
C11 C12 1.399(3) . ?
C11 C16 1.512(3) . ?
C12 C13 1.398(3) . ?
C12 H12 0.9300 . ?
C13 C14 1.385(3) . ?
C13 H13 0.9300 . ?
C14 H14 0.9300 . ?
C15 Cd1 2.7173(19) 2_765 ?
C17 C18 1.379(4) . ?
C17 H17 0.9300 . ?
C18 C19 1.394(5) . ?
C18 H18 0.9300 . ?
C19 C20 1.375(5) . ?
C19 H19 0.9300 . ?
C20 C21 1.401(3) . ?
C20 H20 0.9300 . ?
C21 C22 1.495(4) . ?
C22 C23 1.384(5) . ?
C22 C23A 1.449(6) . ?
C23 C24 1.391(7) . ?
C23 H23 0.9300 . ?
C24 C25 1.365(8) . ?
C24 H24 0.9300 . ?
C25 C26 1.508(7) . ?
C25 H25 0.9300 . ?
C23A C24A 1.370(9) . ?
C23A H23A 0.9300 . ?
C24A C25A 1.363(9) . ?
C24A H24A 0.9300 . ?
C25A C26 1.281(7) . ?
C25A H25A 0.9300 . ?
C26 H26 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
N1 Cd1 N2 71.17(7) . . ?
N1 Cd1 O8 155.66(6) . 1_655 ?
N2 Cd1 O8 121.22(6) . 1_655 ?
N1 Cd1 O6 89.55(6) . 2_765 ?
N2 Cd1 O6 131.41(6) . 2_765 ?
O8 Cd1 O6 94.67(5) 1_655 2_765 ?
N1 Cd1 O7 109.65(6) . 2_765 ?
N2 Cd1 O7 89.25(6) . 2_765 ?
O8 Cd1 O7 92.22(5) 1_655 2_765 ?
O6 Cd1 O7 55.10(5) 2_765 2_765 ?
N1 Cd1 O9 114.62(7) . 1_655 ?
N2 Cd1 O9 80.35(7) . 1_655 ?
O8 Cd1 O9 53.77(5) 1_655 1_655 ?
O6 Cd1 O9 146.49(6) 2_765 1_655 ?
O7 Cd1 O9 127.82(8) 2_765 1_655 ?
N1 Cd1 O1 81.41(6) . . ?
N2 Cd1 O1 138.20(7) . . ?
O8 Cd1 O1 76.16(5) 1_655 . ?
O6 Cd1 O1 77.53(5) 2_765 . ?
O7 Cd1 O1 130.30(5) 2_765 . ?
O9 Cd1 O1 83.33(8) 1_655 . ?
N1 Cd1 C15 101.98(6) . 2_765 ?
N2 Cd1 C15 112.47(7) . 2_765 ?
O8 Cd1 C15 92.42(5) 1_655 2_765 ?
O6 Cd1 C15 27.44(5) 2_765 2_765 ?
O7 Cd1 C15 27.73(5) 2_765 2_765 ?
O9 Cd1 C15 143.40(7) 1_655 2_765 ?
O1 Cd1 C15 103.51(6) . 2_765 ?
C1 O1 Cd1 122.14(14) . . ?
C1 O2 H2 107(3) . . ?
C8 O4 H4 112(3) . . ?
C6 O5 C9 120.81(16) . . ?
C15 O6 Cd1 90.83(12) . 2_765 ?
C15 O7 Cd1 90.45(12) . 2_765 ?
C16 O8 Cd1 94.84(12) . 1_455 ?
C16 O9 Cd1 89.96(14) . 1_455 ?
C17 N1 C21 119.3(2) . . ?
C17 N1 Cd1 122.87(15) . . ?
C21 N1 Cd1 117.78(15) . . ?
C26 N2 C22 118.8(2) . . ?
C26 N2 Cd1 123.5(2) . . ?
C22 N2 Cd1 117.52(16) . . ?
O1 C1 O2 125.07(19) . . ?
O1 C1 C2 122.62(19) . . ?
O2 C1 C2 112.29(17) . . ?
C7 C2 C3 121.79(18) . . ?
C7 C2 C1 118.40(17) . . ?
C3 C2 C1 119.81(18) . . ?
C2 C3 C4 118.61(19) . . ?
C2 C3 H3 120.7 . . ?
C4 C3 H3 120.7 . . ?
C5 C4 C3 120.11(18) . . ?
C5 C4 C8 121.40(19) . . ?
C3 C4 C8 118.46(19) . . ?
C4 C5 C6 120.27(18) . . ?
C4 C5 H5 119.9 . . ?
C6 C5 H5 119.9 . . ?
O5 C6 C7 124.38(17) . . ?
O5 C6 C5 115.01(17) . . ?
C7 C6 C5 120.58(18) . . ?
C6 C7 C2 118.64(17) . . ?
C6 C7 H7 120.7 . . ?
C2 C7 H7 120.7 . . ?
O3 C8 O4 124.5(2) . . ?
O3 C8 C4 124.6(2) . . ?
O4 C8 C4 110.90(19) . . ?
C14 C9 O5 118.56(18) . . ?
C14 C9 C10 121.51(19) . . ?
O5 C9 C10 119.51(18) . . ?
C9 C10 C11 118.31(17) . . ?
C9 C10 C15 118.84(16) . . ?
C11 C10 C15 122.86(16) . . ?
C12 C11 C10 120.09(18) . . ?
C12 C11 C16 118.48(18) . . ?
C10 C11 C16 121.14(17) . . ?
C13 C12 C11 120.2(2) . . ?
C13 C12 H12 119.9 . . ?
C11 C12 H12 119.9 . . ?
C14 C13 C12 120.0(2) . . ?
C14 C13 H13 120.0 . . ?
C12 C13 H13 120.0 . . ?
C13 C14 C9 119.8(2) . . ?
C13 C14 H14 120.1 . . ?
C9 C14 H14 120.1 . . ?
O6 C15 O7 123.29(18) . . ?
O6 C15 C10 117.82(17) . . ?
O7 C15 C10 118.88(17) . . ?
O6 C15 Cd1 61.73(11) . 2_765 ?
O7 C15 Cd1 61.82(11) . 2_765 ?
C10 C15 Cd1 175.96(13) . 2_765 ?
O9 C16 O8 120.71(19) . . ?
O9 C16 C11 119.31(19) . . ?
O8 C16 C11 119.88(17) . . ?
N1 C17 C18 123.5(3) . . ?
N1 C17 H17 118.3 . . ?
C18 C17 H17 118.3 . . ?
C17 C18 C19 117.5(3) . . ?
C17 C18 H18 121.3 . . ?
C19 C18 H18 121.3 . . ?
C20 C19 C18 119.7(3) . . ?
C20 C19 H19 120.2 . . ?
C18 C19 H19 120.2 . . ?
C19 C20 C21 119.9(3) . . ?
C19 C20 H20 120.0 . . ?
C21 C20 H20 120.0 . . ?
N1 C21 C20 120.1(2) . . ?
N1 C21 C22 117.05(19) . . ?
C20 C21 C22 122.8(2) . . ?
N2 C22 C23 129.0(3) . . ?
N2 C22 C23A 111.7(3) . . ?
N2 C22 C21 116.16(19) . . ?
C23 C22 C21 114.9(3) . . ?
C23A C22 C21 132.1(3) . . ?
C22 C23 C24 113.9(5) . . ?
C22 C23 H23 123.1 . . ?
C24 C23 H23 123.1 . . ?
C25 C24 C23 121.0(5) . . ?
C25 C24 H24 119.5 . . ?
C23 C24 H24 119.5 . . ?
C24 C25 C26 121.1(5) . . ?
C24 C25 H25 119.4 . . ?
C26 C25 H25 119.4 . . ?
C24A C23A C22 124.5(5) . . ?
C24A C23A H23A 117.8 . . ?
C22 C23A H23A 117.8 . . ?
C25A C24A C23A 119.4(5) . . ?
C25A C24A H24A 120.3 . . ?
C23A C24A H24A 120.3 . . ?
C26 C25A C24A 112.8(6) . . ?
C26 C25A H25A 123.6 . . ?
C24A C25A H25A 123.6 . . ?
C25A C26 N2 132.4(5) . . ?
N2 C26 C25 116.1(4) . . ?
N2 C26 H26 121.9 . . ?
C25 C26 H26 121.9 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cd1 O1 C1 O2 -26.5(3) . . . . ?
Cd1 O1 C1 C2 154.98(14) . . . . ?
O1 C1 C2 C7 -3.6(3) . . . . ?
O2 C1 C2 C7 177.63(19) . . . . ?
O1 C1 C2 C3 176.0(2) . . . . ?
O2 C1 C2 C3 -2.8(3) . . . . ?
C7 C2 C3 C4 -0.5(3) . . . . ?
C1 C2 C3 C4 179.93(18) . . . . ?
C2 C3 C4 C5 0.7(3) . . . . ?
C2 C3 C4 C8 178.62(19) . . . . ?
C3 C4 C5 C6 -0.3(3) . . . . ?
C8 C4 C5 C6 -178.22(19) . . . . ?
C9 O5 C6 C7 -8.0(3) . . . . ?
C9 O5 C6 C5 173.91(17) . . . . ?
C4 C5 C6 O5 177.90(18) . . . . ?
C4 C5 C6 C7 -0.2(3) . . . . ?
O5 C6 C7 C2 -177.52(18) . . . . ?
C5 C6 C7 C2 0.4(3) . . . . ?
C3 C2 C7 C6 -0.1(3) . . . . ?
C1 C2 C7 C6 179.52(17) . . . . ?
C5 C4 C8 O3 -169.6(3) . . . . ?
C3 C4 C8 O3 12.5(4) . . . . ?
C5 C4 C8 O4 10.8(3) . . . . ?
C3 C4 C8 O4 -167.1(2) . . . . ?
C6 O5 C9 C14 105.5(2) . . . . ?
C6 O5 C9 C10 -81.7(2) . . . . ?
C14 C9 C10 C11 3.8(3) . . . . ?
O5 C9 C10 C11 -168.75(17) . . . . ?
C14 C9 C10 C15 -175.7(2) . . . . ?
O5 C9 C10 C15 11.8(3) . . . . ?
C9 C10 C11 C12 -3.5(3) . . . . ?
C15 C10 C11 C12 175.87(19) . . . . ?
C9 C10 C11 C16 170.09(18) . . . . ?
C15 C10 C11 C16 -10.5(3) . . . . ?
C10 C11 C12 C13 1.1(3) . . . . ?
C16 C11 C12 C13 -172.7(2) . . . . ?
C11 C12 C13 C14 1.3(4) . . . . ?
C12 C13 C14 C9 -1.1(4) . . . . ?
O5 C9 C14 C13 171.1(2) . . . . ?
C10 C9 C14 C13 -1.4(4) . . . . ?
Cd1 O6 C15 O7 -5.94(19) 2_765 . . . ?
Cd1 O6 C15 C10 175.45(14) 2_765 . . . ?
Cd1 O7 C15 O6 5.93(19) 2_765 . . . ?
Cd1 O7 C15 C10 -175.47(15) 2_765 . . . ?
C9 C10 C15 O6 103.2(2) . . . . ?
C11 C10 C15 O6 -76.2(2) . . . . ?
C9 C10 C15 O7 -75.4(2) . . . . ?
C11 C10 C15 O7 105.2(2) . . . . ?
Cd1 O9 C16 O8 -8.4(2) 1_455 . . . ?
Cd1 O9 C16 C11 167.97(17) 1_455 . . . ?
Cd1 O8 C16 O9 8.9(3) 1_455 . . . ?
Cd1 O8 C16 C11 -167.49(16) 1_455 . . . ?
C12 C11 C16 O9 -4.9(3) . . . . ?
C10 C11 C16 O9 -178.6(2) . . . . ?
C12 C11 C16 O8 171.5(2) . . . . ?
C10 C11 C16 O8 -2.2(3) . . . . ?
C21 N1 C17 C18 0.6(4) . . . . ?
Cd1 N1 C17 C18 -178.2(2) . . . . ?
N1 C17 C18 C19 0.4(4) . . . . ?
C17 C18 C19 C20 -1.1(5) . . . . ?
C18 C19 C20 C21 0.8(5) . . . . ?
C17 N1 C21 C20 -0.9(3) . . . . ?
Cd1 N1 C21 C20 177.98(18) . . . . ?
C17 N1 C21 C22 178.94(19) . . . . ?
Cd1 N1 C21 C22 -2.2(2) . . . . ?
C19 C20 C21 N1 0.2(4) . . . . ?
C19 C20 C21 C22 -179.7(3) . . . . ?
C26 N2 C22 C23 1.6(4) . . . . ?
Cd1 N2 C22 C23 -174.5(3) . . . . ?
C26 N2 C22 C23A 2.4(4) . . . . ?
Cd1 N2 C22 C23A -173.7(2) . . . . ?
C26 N2 C22 C21 -177.9(2) . . . . ?
Cd1 N2 C22 C21 6.0(2) . . . . ?
N1 C21 C22 N2 -2.5(3) . . . . ?
C20 C21 C22 N2 177.3(2) . . . . ?
N1 C21 C22 C23 177.8(3) . . . . ?
C20 C21 C22 C23 -2.4(4) . . . . ?
N1 C21 C22 C23A 177.1(3) . . . . ?
C20 C21 C22 C23A -3.1(4) . . . . ?
N2 C22 C23 C24 0.7(5) . . . . ?
C21 C22 C23 C24 -179.7(3) . . . . ?
C22 C23 C24 C25 -0.8(6) . . . . ?
C23 C24 C25 C26 -1.2(7) . . . . ?
N2 C22 C23A C24A -3.4(6) . . . . ?
C21 C22 C23A C24A 177.0(4) . . . . ?
C22 C23A C24A C25A -0.5(8) . . . . ?
C23A C24A C25A C26 5.0(8) . . . . ?
C24A C25A C26 N2 -6.9(8) . . . . ?
C22 N2 C26 C25A 3.0(6) . . . . ?
Cd1 N2 C26 C25A 178.8(5) . . . . ?
C22 N2 C26 C25 -3.5(4) . . . . ?
Cd1 N2 C26 C25 172.3(3) . . . . ?
C24 C25 C26 N2 3.5(6) . . . . ?

_refine_diff_density_max         1.433
_refine_diff_density_min         -0.848
_refine_diff_density_rms         0.069

####################################################################### 
# 
# 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_t_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 1518239'
loop_
_audit_author_name
_audit_author_address
'Xiao-Li Chen'
;Yanan University
China
;
_audit_update_record             
;
2019-10-11 deposited with the CCDC.	2019-11-04 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C40 H34 Cd2 N4 O11'
_chemical_formula_sum            'C40 H34 Cd2 N4 O11'
_chemical_formula_weight         971.51

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

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

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

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

_cell_length_a                   10.0899(13)
_cell_length_b                   19.568(3)
_cell_length_c                   19.173(2)
_cell_angle_alpha                90
_cell_angle_beta                 94.124(2)
_cell_angle_gamma                90
_cell_volume                     3775.7(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    9108
_cell_measurement_theta_min      2.34
_cell_measurement_theta_max      28.92

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.709
_exptl_crystal_F_000             1944
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.240
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.110
_exptl_absorpt_coefficient_mu    1.195
_shelx_estimated_absorpt_T_min   0.762
_shelx_estimated_absorpt_T_max   0.880
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.842
_exptl_absorpt_correction_T_max  0.877
_exptl_absorpt_process_details   ?
_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  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            19454
_diffrn_reflns_av_unetI/netI     0.0252
_diffrn_reflns_av_R_equivalents  0.0215
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         2.024
_diffrn_reflns_theta_max         25.495
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             7011
_reflns_number_gt                5825
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0303P)²+4.7012P] 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         7011
_refine_ls_number_parameters     496
_refine_ls_number_restraints     4
_refine_ls_R_factor_all          0.0402
_refine_ls_R_factor_gt           0.0291
_refine_ls_wR_factor_ref         0.0696
_refine_ls_wR_factor_gt          0.0662
_refine_ls_goodness_of_fit_ref   0.997
_refine_ls_restrained_S_all      0.997
_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
Cd1 Cd -0.04854(2) -0.05994(2) 0.58105(2) 0.03291(7) Uani 1 1 d . . . . .
Cd2 Cd 0.48267(2) 0.58153(2) 0.60061(2) 0.03323(7) Uani 1 1 d . . . . .
O1 O 0.1888(2) -0.05655(12) 0.60056(13) 0.0452(4) Uani 1 1 d . . . . .
O2 O 0.0965(2) 0.03492(12) 0.55163(13) 0.0452(4) Uani 1 1 d . . . . .
O3 O 0.6956(2) -0.07253(11) 0.59119(13) 0.0433(6) Uani 1 1 d . . . . .
O4 O 0.8049(2) 0.02527(12) 0.59157(13) 0.0465(6) Uani 1 1 d . . . . .
O5 O 0.4630(2) 0.20977(10) 0.55889(11) 0.0369(5) Uani 1 1 d . . . . .
O6 O 0.4522(3) 0.48399(11) 0.67441(13) 0.0510(4) Uani 1 1 d . . . . .
O7 O 0.6028(3) 0.46662(12) 0.59943(13) 0.0510(4) Uani 1 1 d . . . . .
O8 O 0.4004(2) 0.39052(11) 0.50580(12) 0.0448(4) Uani 1 1 d . . . . .
O9 O 0.5708(2) 0.32648(11) 0.48435(12) 0.0448(4) Uani 1 1 d . . . . .
O10 O 0.3201(2) 0.52321(12) 0.53127(13) 0.0426(5) Uani 1 1 d D . . . .
H10A H 0.322(4) 0.5303(19) 0.4873(7) 0.051 Uiso 1 1 d D U . . .
H10B H 0.336(4) 0.4803(6) 0.5319(19) 0.051 Uiso 1 1 d D U . . .
O11 O 0.4751(5) 0.31055(16) 0.90457(16) 0.0854(11) Uani 1 1 d D . . . .
H11A H 0.428(5) 0.3465(17) 0.910(3) 0.102 Uiso 1 1 d D U . . .
H11B H 0.494(5) 0.291(2) 0.9443(14) 0.102 Uiso 1 1 d D U . . .
N1 N -0.0386(3) -0.08383(14) 0.70642(15) 0.0406(6) Uani 1 1 d . . . . .
N2 N -0.0229(3) -0.33158(13) 1.03857(14) 0.0356(6) Uani 1 1 d . . . . .
N3 N 0.6627(3) 0.61889(13) 0.67097(14) 0.0396(6) Uani 1 1 d . . . . .
N4 N 1.3221(3) 0.63214(14) 0.66513(14) 0.0397(6) Uani 1 1 d . . . . .
C1 C 0.1971(3) 0.00272(18) 0.5767(2) 0.0452(4) Uani 1 1 d . . . . .
C2 C 0.3305(3) 0.03716(15) 0.57973(15) 0.0286(6) Uani 1 1 d . . . . .
C3 C 0.4467(3) -0.00078(15) 0.58874(15) 0.0287(6) Uani 1 1 d . . . . .
H3 H 0.442443 -0.047782 0.595384 0.034 Uiso 1 1 calc R U . . .
C4 C 0.5701(3) 0.03161(15) 0.58785(15) 0.0279(6) Uani 1 1 d . . . . .
C5 C 0.5748(3) 0.10228(15) 0.57953(15) 0.0309(7) Uani 1 1 d . . . . .
H5 H 0.656270 0.124467 0.579090 0.037 Uiso 1 1 calc R U . . .
C6 C 0.4583(3) 0.13922(14) 0.57195(15) 0.0299(6) Uani 1 1 d . . . . .
C7 C 0.3363(3) 0.10738(15) 0.57113(15) 0.0301(6) Uani 1 1 d . . . . .
H7 H 0.258569 0.132841 0.564859 0.036 Uiso 1 1 calc R U . . .
C8 C 0.6981(3) -0.00862(17) 0.59094(16) 0.0345(7) Uani 1 1 d . . . . .
C9 C 0.4849(3) 0.25342(14) 0.61542(16) 0.0294(6) Uani 1 1 d . . . . .
C10 C 0.4898(3) 0.23102(16) 0.68403(17) 0.0385(7) Uani 1 1 d . . . . .
H10 H 0.482286 0.184706 0.693877 0.046 Uiso 1 1 calc R U . . .
C11 C 0.5061(4) 0.27813(17) 0.73794(17) 0.0431(8) Uani 1 1 d . . . . .
H11 H 0.509274 0.263300 0.784115 0.052 Uiso 1 1 calc R U . . .
C12 C 0.5176(3) 0.34673(16) 0.72362(17) 0.0398(8) Uani 1 1 d . . . . .
H12 H 0.528451 0.377972 0.760132 0.048 Uiso 1 1 calc R U . . .
C13 C 0.5131(3) 0.36942(15) 0.65500(16) 0.0314(7) Uani 1 1 d . . . . .
C14 C 0.4963(3) 0.32254(14) 0.59922(15) 0.0273(6) Uani 1 1 d . . . . .
C15 C 0.5236(3) 0.44475(15) 0.64155(17) 0.0357(7) Uani 1 1 d . . . . .
C16 C 0.4881(4) 0.34756(17) 0.52476(18) 0.0448(4) Uani 1 1 d . . . . .
C17 C -0.1488(4) -0.0925(2) 0.7407(2) 0.0536(10) Uani 1 1 d . . . . .
H17 H -0.229449 -0.097057 0.714448 0.064 Uiso 1 1 calc R U . . .
C18 C -0.1493(4) -0.0951(2) 0.8124(2) 0.0556(10) Uani 1 1 d . . . . .
H18 H -0.228808 -0.102155 0.833043 0.067 Uiso 1 1 calc R U . . .
C19 C -0.0323(4) -0.08725(16) 0.85399(19) 0.0436(8) Uani 1 1 d . . . . .
C20 C 0.0817(4) -0.07954(19) 0.8189(2) 0.0519(9) Uani 1 1 d . . . . .
H20 H 0.163426 -0.075006 0.844154 0.062 Uiso 1 1 calc R U . . .
C21 C 0.0751(4) -0.07852(19) 0.7465(2) 0.0479(9) Uani 1 1 d . . . . .
H21 H 0.153884 -0.073906 0.724530 0.058 Uiso 1 1 calc R U . . .
C22 C -0.0316(5) -0.0828(2) 0.9329(2) 0.0608(11) Uani 1 1 d . . . . .
H22A H -0.119309 -0.095343 0.946196 0.073 Uiso 1 1 calc R U . . .
H22B H -0.016821 -0.035495 0.946315 0.073 Uiso 1 1 calc R U . . .
C23 C 0.0698(4) -0.12645(18) 0.9751(2) 0.0569(10) Uani 1 1 d . . . . .
H23A H 0.149465 -0.128384 0.949651 0.068 Uiso 1 1 calc R U . . .
H23B H 0.093075 -0.102931 1.018761 0.068 Uiso 1 1 calc R U . . .
C24 C 0.0319(3) -0.19880(17) 0.99229(17) 0.0400(8) Uani 1 1 d . . . . .
C25 C -0.0909(4) -0.21625(18) 1.0158(2) 0.0496(9) Uani 1 1 d . . . . .
H25 H -0.157782 -0.183592 1.016224 0.060 Uiso 1 1 calc R U . . .
C26 C -0.1138(3) -0.28200(17) 1.03838(19) 0.0436(8) Uani 1 1 d . . . . .
H26 H -0.196528 -0.292177 1.054228 0.052 Uiso 1 1 calc R U . . .
C27 C 0.0940(3) -0.31531(17) 1.01367(18) 0.0431(8) Uani 1 1 d . . . . .
H27 H 0.158183 -0.349270 1.012074 0.052 Uiso 1 1 calc R U . . .
C28 C 0.1238(3) -0.25074(18) 0.99030(18) 0.0438(8) Uani 1 1 d . . . . .
H28 H 0.206196 -0.242282 0.973170 0.053 Uiso 1 1 calc R U . . .
C29 C 0.7198(4) 0.57918(19) 0.7213(2) 0.0553(10) Uani 1 1 d . . . . .
H29 H 0.692235 0.533942 0.723684 0.066 Uiso 1 1 calc R U . . .
C30 C 0.8174(4) 0.60185(19) 0.76986(19) 0.0512(9) Uani 1 1 d . . . . .
H30 H 0.857188 0.571512 0.802328 0.061 Uiso 1 1 calc R U . . .
C31 C 0.8560(3) 0.66912(17) 0.77031(17) 0.0395(8) Uani 1 1 d . . . . .
C32 C 0.7987(4) 0.70964(18) 0.7174(2) 0.0535(10) Uani 1 1 d . . . . .
H32 H 0.824013 0.755162 0.714281 0.064 Uiso 1 1 calc R U . . .
C33 C 0.7041(4) 0.68326(18) 0.6691(2) 0.0503(9) Uani 1 1 d . . . . .
H33 H 0.667854 0.711740 0.633899 0.060 Uiso 1 1 calc R U . . .
C34 C 0.9522(4) 0.6965(2) 0.82686(19) 0.0490(9) Uani 1 1 d . . . . .
H34A H 0.989527 0.658487 0.854248 0.059 Uiso 1 1 calc R U . . .
H34B H 0.904438 0.725206 0.857751 0.059 Uiso 1 1 calc R U . . .
C35 C 1.0651(4) 0.73760(19) 0.79921(19) 0.0476(9) Uani 1 1 d . . . . .
H35A H 1.027682 0.777255 0.774627 0.057 Uiso 1 1 calc R U . . .
H35B H 1.121840 0.754006 0.838659 0.057 Uiso 1 1 calc R U . . .
C36 C 1.1497(3) 0.69889(17) 0.75060(18) 0.0387(8) Uani 1 1 d . . . . .
C37 C 1.1974(4) 0.63433(19) 0.76668(19) 0.0491(9) Uani 1 1 d . . . . .
H37 H 1.171752 0.611991 0.806351 0.059 Uiso 1 1 calc R U . . .
C38 C 1.2836(4) 0.60276(19) 0.7237(2) 0.0511(9) Uani 1 1 d . . . . .
H38 H 1.316128 0.559574 0.735875 0.061 Uiso 1 1 calc R U . . .
C39 C 1.2722(4) 0.69360(18) 0.64909(18) 0.0453(8) Uani 1 1 d . . . . .
H39 H 1.296514 0.714549 0.608385 0.054 Uiso 1 1 calc R U . . .
C40 C 1.1866(4) 0.72767(18) 0.68947(19) 0.0464(8) Uani 1 1 d . . . . .
H40 H 1.153618 0.770269 0.675480 0.056 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cd1 O4 2.247(2) 1_455 ?
Cd1 N2 2.295(3) 4 ?
Cd1 O1 2.398(2) . ?
Cd1 N1 2.444(3) . ?
Cd1 O2 2.455(2) . ?
Cd1 O2 2.602(2) 3_556 ?
Cd1 O3 2.614(2) 1_455 ?
Cd2 N3 2.302(3) . ?
Cd2 N4 2.329(3) 1_455 ?
Cd2 O10 2.333(2) . ?
Cd2 O6 2.409(2) . ?
Cd2 O9 2.461(2) 3_666 ?
Cd2 O8 2.490(2) 3_666 ?
Cd2 O7 2.555(2) . ?
O1 C1 1.252(4) . ?
O2 C1 1.260(4) . ?
O3 C8 1.251(4) . ?
O4 C8 1.265(4) . ?
O5 C9 1.385(4) . ?
O5 C6 1.405(3) . ?
O6 C15 1.253(4) . ?
O7 C15 1.252(4) . ?
O8 C16 1.255(4) . ?
O9 C16 1.249(4) . ?
O10 H10A 0.856(10) . ?
O10 H10B 0.855(10) . ?
O11 H11A 0.860(10) . ?
O11 H11B 0.858(10) . ?
N1 C21 1.338(4) . ?
N1 C17 1.342(4) . ?
N2 C26 1.335(4) . ?
N2 C27 1.342(4) . ?
N3 C33 1.328(4) . ?
N3 C29 1.337(4) . ?
N4 C39 1.331(4) . ?
N4 C38 1.343(4) . ?
C1 C2 1.502(4) . ?
C2 C7 1.386(4) . ?
C2 C3 1.388(4) . ?
C3 C4 1.399(4) . ?
C3 H3 0.9300 . ?
C4 C5 1.393(4) . ?
C4 C8 1.510(4) . ?
C5 C6 1.379(4) . ?
C5 H5 0.9300 . ?
C6 C7 1.378(4) . ?
C7 H7 0.9300 . ?
C9 C10 1.384(4) . ?
C9 C14 1.394(4) . ?
C10 C11 1.386(5) . ?
C10 H10 0.9300 . ?
C11 C12 1.377(5) . ?
C11 H11 0.9300 . ?
C12 C13 1.386(4) . ?
C12 H12 0.9300 . ?
C13 C14 1.410(4) . ?
C13 C15 1.501(4) . ?
C14 C16 1.506(4) . ?
C17 C18 1.376(5) . ?
C17 H17 0.9300 . ?
C18 C19 1.385(5) . ?
C18 H18 0.9300 . ?
C19 C20 1.381(5) . ?
C19 C22 1.514(5) . ?
C20 C21 1.387(5) . ?
C20 H20 0.9300 . ?
C21 H21 0.9300 . ?
C22 C23 1.520(6) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C23 C24 1.509(5) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C24 C28 1.378(5) . ?
C24 C25 1.391(5) . ?
C25 C26 1.383(5) . ?
C25 H25 0.9300 . ?
C26 H26 0.9300 . ?
C27 C28 1.381(5) . ?
C27 H27 0.9300 . ?
C28 H28 0.9300 . ?
C29 C30 1.379(5) . ?
C29 H29 0.9300 . ?
C30 C31 1.373(5) . ?
C30 H30 0.9300 . ?
C31 C32 1.381(5) . ?
C31 C34 1.501(5) . ?
C32 C33 1.381(5) . ?
C32 H32 0.9300 . ?
C33 H33 0.9300 . ?
C34 C35 1.520(5) . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C35 C36 1.512(4) . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C36 C40 1.376(5) . ?
C36 C37 1.379(5) . ?
C37 C38 1.386(5) . ?
C37 H37 0.9300 . ?
C38 H38 0.9300 . ?
C39 C40 1.373(5) . ?
C39 H39 0.9300 . ?
C40 H40 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O4 Cd1 N2 144.08(9) 1_455 4 ?
O4 Cd1 O1 128.44(8) 1_455 . ?
N2 Cd1 O1 86.80(9) 4 . ?
O4 Cd1 N1 91.97(9) 1_455 . ?
N2 Cd1 N1 100.05(9) 4 . ?
O1 Cd1 N1 83.23(9) . . ?
O4 Cd1 O2 82.34(8) 1_455 . ?
N2 Cd1 O2 122.25(8) 4 . ?
O1 Cd1 O2 53.81(8) . . ?
N1 Cd1 O2 112.82(9) . . ?
O4 Cd1 O2 82.57(8) 1_455 3_556 ?
N2 Cd1 O2 81.07(9) 4 3_556 ?
O1 Cd1 O2 105.13(8) . 3_556 ?
N1 Cd1 O2 171.64(8) . 3_556 ?
O2 Cd1 O2 72.85(8) . 3_556 ?
O4 Cd1 O3 53.39(8) 1_455 1_455 ?
N2 Cd1 O3 94.38(8) 4 1_455 ?
O1 Cd1 O3 166.26(8) . 1_455 ?
N1 Cd1 O3 83.09(8) . 1_455 ?
O2 Cd1 O3 134.16(7) . 1_455 ?
O2 Cd1 O3 88.57(7) 3_556 1_455 ?
N3 Cd2 N4 95.94(10) . 1_455 ?
N3 Cd2 O10 168.97(9) . . ?
N4 Cd2 O10 91.34(9) 1_455 . ?
N3 Cd2 O6 92.07(9) . . ?
N4 Cd2 O6 84.37(9) 1_455 . ?
O10 Cd2 O6 80.38(9) . . ?
N3 Cd2 O9 106.36(9) . 3_666 ?
N4 Cd2 O9 85.00(9) 1_455 3_666 ?
O10 Cd2 O9 82.48(8) . 3_666 ?
O6 Cd2 O9 159.57(9) . 3_666 ?
N3 Cd2 O8 90.57(9) . 3_666 ?
N4 Cd2 O8 136.94(9) 1_455 3_666 ?
O10 Cd2 O8 89.75(8) . 3_666 ?
O6 Cd2 O8 138.01(8) . 3_666 ?
O9 Cd2 O8 52.51(8) 3_666 3_666 ?
N3 Cd2 O7 85.98(9) . . ?
N4 Cd2 O7 136.67(9) 1_455 . ?
O10 Cd2 O7 83.04(8) . . ?
O6 Cd2 O7 52.31(8) . . ?
O9 Cd2 O7 135.99(8) 3_666 . ?
O8 Cd2 O7 86.15(8) 3_666 . ?
C1 O1 Cd1 93.5(2) . . ?
C1 O2 Cd1 90.7(2) . . ?
C1 O2 Cd1 123.8(2) . 3_556 ?
Cd1 O2 Cd1 107.15(8) . 3_556 ?
C8 O3 Cd1 83.43(18) . 1_655 ?
C8 O4 Cd1 100.13(19) . 1_655 ?
C9 O5 C6 118.2(2) . . ?
C15 O6 Cd2 95.0(2) . . ?
C15 O7 Cd2 88.28(19) . . ?
C16 O8 Cd2 91.1(2) . 3_666 ?
C16 O9 Cd2 92.6(2) . 3_666 ?
Cd2 O10 H10A 115(3) . . ?
Cd2 O10 H10B 111(3) . . ?
H10A O10 H10B 99(3) . . ?
H11A O11 H11B 110(5) . . ?
C21 N1 C17 115.8(3) . . ?
C21 N1 Cd1 121.5(2) . . ?
C17 N1 Cd1 121.9(2) . . ?
C26 N2 C27 116.6(3) . . ?
C26 N2 Cd1 125.3(2) . 4_556 ?
C27 N2 Cd1 118.0(2) . 4_556 ?
C33 N3 C29 116.8(3) . . ?
C33 N3 Cd2 121.5(2) . . ?
C29 N3 Cd2 121.3(2) . . ?
C39 N4 C38 116.9(3) . . ?
C39 N4 Cd2 121.8(2) . 1_655 ?
C38 N4 Cd2 121.0(2) . 1_655 ?
O1 C1 O2 122.0(3) . . ?
O1 C1 C2 119.0(3) . . ?
O2 C1 C2 119.0(3) . . ?
C7 C2 C3 120.2(3) . . ?
C7 C2 C1 119.1(3) . . ?
C3 C2 C1 120.7(3) . . ?
C2 C3 C4 120.1(3) . . ?
C2 C3 H3 120.0 . . ?
C4 C3 H3 120.0 . . ?
C5 C4 C3 119.3(3) . . ?
C5 C4 C8 119.1(3) . . ?
C3 C4 C8 121.5(3) . . ?
C6 C5 C4 119.8(3) . . ?
C6 C5 H5 120.1 . . ?
C4 C5 H5 120.1 . . ?
C7 C6 C5 121.2(3) . . ?
C7 C6 O5 118.9(3) . . ?
C5 C6 O5 119.6(3) . . ?
C6 C7 C2 119.5(3) . . ?
C6 C7 H7 120.2 . . ?
C2 C7 H7 120.2 . . ?
O3 C8 O4 122.8(3) . . ?
O3 C8 C4 120.3(3) . . ?
O4 C8 C4 116.9(3) . . ?
C10 C9 O5 122.8(3) . . ?
C10 C9 C14 121.4(3) . . ?
O5 C9 C14 115.8(3) . . ?
C9 C10 C11 119.5(3) . . ?
C9 C10 H10 120.3 . . ?
C11 C10 H10 120.3 . . ?
C12 C11 C10 120.5(3) . . ?
C12 C11 H11 119.8 . . ?
C10 C11 H11 119.8 . . ?
C11 C12 C13 120.3(3) . . ?
C11 C12 H12 119.9 . . ?
C13 C12 H12 119.9 . . ?
C12 C13 C14 120.4(3) . . ?
C12 C13 C15 118.7(3) . . ?
C14 C13 C15 121.0(3) . . ?
C9 C14 C13 118.0(3) . . ?
C9 C14 C16 121.8(3) . . ?
C13 C14 C16 120.2(3) . . ?
O7 C15 O6 122.1(3) . . ?
O7 C15 C13 120.2(3) . . ?
O6 C15 C13 117.7(3) . . ?
O9 C16 O8 122.0(3) . . ?
O9 C16 C14 119.1(3) . . ?
O8 C16 C14 118.8(3) . . ?
N1 C17 C18 123.8(4) . . ?
N1 C17 H17 118.1 . . ?
C18 C17 H17 118.1 . . ?
C17 C18 C19 120.5(4) . . ?
C17 C18 H18 119.8 . . ?
C19 C18 H18 119.8 . . ?
C20 C19 C18 115.9(3) . . ?
C20 C19 C22 122.4(4) . . ?
C18 C19 C22 121.6(4) . . ?
C19 C20 C21 120.5(4) . . ?
C19 C20 H20 119.7 . . ?
C21 C20 H20 119.7 . . ?
N1 C21 C20 123.4(3) . . ?
N1 C21 H21 118.3 . . ?
C20 C21 H21 118.3 . . ?
C19 C22 C23 117.0(3) . . ?
C19 C22 H22A 108.0 . . ?
C23 C22 H22A 108.0 . . ?
C19 C22 H22B 108.0 . . ?
C23 C22 H22B 108.0 . . ?
H22A C22 H22B 107.3 . . ?
C24 C23 C22 118.2(3) . . ?
C24 C23 H23A 107.8 . . ?
C22 C23 H23A 107.8 . . ?
C24 C23 H23B 107.8 . . ?
C22 C23 H23B 107.8 . . ?
H23A C23 H23B 107.1 . . ?
C28 C24 C25 116.4(3) . . ?
C28 C24 C23 120.3(3) . . ?
C25 C24 C23 123.1(3) . . ?
C26 C25 C24 120.2(3) . . ?
C26 C25 H25 119.9 . . ?
C24 C25 H25 119.9 . . ?
N2 C26 C25 123.1(3) . . ?
N2 C26 H26 118.4 . . ?
C25 C26 H26 118.4 . . ?
N2 C27 C28 123.4(3) . . ?
N2 C27 H27 118.3 . . ?
C28 C27 H27 118.3 . . ?
C24 C28 C27 120.2(3) . . ?
C24 C28 H28 119.9 . . ?
C27 C28 H28 119.9 . . ?
N3 C29 C30 123.4(3) . . ?
N3 C29 H29 118.3 . . ?
C30 C29 H29 118.3 . . ?
C31 C30 C29 120.1(3) . . ?
C31 C30 H30 120.0 . . ?
C29 C30 H30 120.0 . . ?
C30 C31 C32 116.2(3) . . ?
C30 C31 C34 121.0(3) . . ?
C32 C31 C34 122.7(3) . . ?
C33 C32 C31 120.7(3) . . ?
C33 C32 H32 119.6 . . ?
C31 C32 H32 119.6 . . ?
N3 C33 C32 122.7(3) . . ?
N3 C33 H33 118.7 . . ?
C32 C33 H33 118.7 . . ?
C31 C34 C35 113.5(3) . . ?
C31 C34 H34A 108.9 . . ?
C35 C34 H34A 108.9 . . ?
C31 C34 H34B 108.9 . . ?
C35 C34 H34B 108.9 . . ?
H34A C34 H34B 107.7 . . ?
C36 C35 C34 114.8(3) . . ?
C36 C35 H35A 108.6 . . ?
C34 C35 H35A 108.6 . . ?
C36 C35 H35B 108.6 . . ?
C34 C35 H35B 108.6 . . ?
H35A C35 H35B 107.5 . . ?
C40 C36 C37 117.0(3) . . ?
C40 C36 C35 121.3(3) . . ?
C37 C36 C35 121.6(3) . . ?
C36 C37 C38 120.0(3) . . ?
C36 C37 H37 120.0 . . ?
C38 C37 H37 120.0 . . ?
N4 C38 C37 122.5(3) . . ?
N4 C38 H38 118.7 . . ?
C37 C38 H38 118.7 . . ?
N4 C39 C40 123.4(3) . . ?
N4 C39 H39 118.3 . . ?
C40 C39 H39 118.3 . . ?
C39 C40 C36 120.1(3) . . ?
C39 C40 H40 120.0 . . ?
C36 C40 H40 120.0 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cd1 O1 C1 O2 -2.7(4) . . . . ?
Cd1 O1 C1 C2 175.7(3) . . . . ?
Cd1 O2 C1 O1 2.7(4) . . . . ?
Cd1 O2 C1 O1 -108.6(3) 3_556 . . . ?
Cd1 O2 C1 C2 -175.8(3) . . . . ?
Cd1 O2 C1 C2 73.0(4) 3_556 . . . ?
O1 C1 C2 C7 -163.1(3) . . . . ?
O2 C1 C2 C7 15.4(5) . . . . ?
O1 C1 C2 C3 19.0(5) . . . . ?
O2 C1 C2 C3 -162.5(3) . . . . ?
C7 C2 C3 C4 -1.2(4) . . . . ?
C1 C2 C3 C4 176.7(3) . . . . ?
C2 C3 C4 C5 1.5(4) . . . . ?
C2 C3 C4 C8 -174.4(3) . . . . ?
C3 C4 C5 C6 -0.3(4) . . . . ?
C8 C4 C5 C6 175.7(3) . . . . ?
C4 C5 C6 C7 -1.2(5) . . . . ?
C4 C5 C6 O5 -175.7(3) . . . . ?
C9 O5 C6 C7 101.3(3) . . . . ?
C9 O5 C6 C5 -84.0(3) . . . . ?
C5 C6 C7 C2 1.5(5) . . . . ?
O5 C6 C7 C2 176.1(3) . . . . ?
C3 C2 C7 C6 -0.3(4) . . . . ?
C1 C2 C7 C6 -178.3(3) . . . . ?
Cd1 O3 C8 O4 -5.0(3) 1_655 . . . ?
Cd1 O3 C8 C4 173.3(3) 1_655 . . . ?
Cd1 O4 C8 O3 5.9(4) 1_655 . . . ?
Cd1 O4 C8 C4 -172.4(2) 1_655 . . . ?
C5 C4 C8 O3 -172.7(3) . . . . ?
C3 C4 C8 O3 3.3(4) . . . . ?
C5 C4 C8 O4 5.7(4) . . . . ?
C3 C4 C8 O4 -178.3(3) . . . . ?
C6 O5 C9 C10 -6.2(4) . . . . ?
C6 O5 C9 C14 176.4(3) . . . . ?
O5 C9 C10 C11 -177.1(3) . . . . ?
C14 C9 C10 C11 0.1(5) . . . . ?
C9 C10 C11 C12 -0.1(5) . . . . ?
C10 C11 C12 C13 0.0(5) . . . . ?
C11 C12 C13 C14 0.2(5) . . . . ?
C11 C12 C13 C15 179.0(3) . . . . ?
C10 C9 C14 C13 0.0(4) . . . . ?
O5 C9 C14 C13 177.4(3) . . . . ?
C10 C9 C14 C16 -178.6(3) . . . . ?
O5 C9 C14 C16 -1.3(4) . . . . ?
C12 C13 C14 C9 -0.2(4) . . . . ?
C15 C13 C14 C9 -178.9(3) . . . . ?
C12 C13 C14 C16 178.5(3) . . . . ?
C15 C13 C14 C16 -0.2(4) . . . . ?
Cd2 O7 C15 O6 -15.0(3) . . . . ?
Cd2 O7 C15 C13 165.9(3) . . . . ?
Cd2 O6 C15 O7 16.0(4) . . . . ?
Cd2 O6 C15 C13 -164.9(2) . . . . ?
C12 C13 C15 O7 131.4(3) . . . . ?
C14 C13 C15 O7 -49.8(4) . . . . ?
C12 C13 C15 O6 -47.7(4) . . . . ?
C14 C13 C15 O6 131.1(3) . . . . ?
Cd2 O9 C16 O8 14.1(4) 3_666 . . . ?
Cd2 O9 C16 C14 -163.8(3) 3_666 . . . ?
Cd2 O8 C16 O9 -14.0(4) 3_666 . . . ?
Cd2 O8 C16 C14 164.0(3) 3_666 . . . ?
C9 C14 C16 O9 -60.2(4) . . . . ?
C13 C14 C16 O9 121.2(3) . . . . ?
C9 C14 C16 O8 121.8(3) . . . . ?
C13 C14 C16 O8 -56.8(4) . . . . ?
C21 N1 C17 C18 0.9(6) . . . . ?
Cd1 N1 C17 C18 -169.2(3) . . . . ?
N1 C17 C18 C19 1.3(6) . . . . ?
C17 C18 C19 C20 -2.3(5) . . . . ?
C17 C18 C19 C22 173.8(3) . . . . ?
C18 C19 C20 C21 1.3(5) . . . . ?
C22 C19 C20 C21 -174.8(3) . . . . ?
C17 N1 C21 C20 -2.0(5) . . . . ?
Cd1 N1 C21 C20 168.1(3) . . . . ?
C19 C20 C21 N1 0.9(6) . . . . ?
C20 C19 C22 C23 -50.9(5) . . . . ?
C18 C19 C22 C23 133.2(4) . . . . ?
C19 C22 C23 C24 -87.6(5) . . . . ?
C22 C23 C24 C28 140.8(4) . . . . ?
C22 C23 C24 C25 -44.2(5) . . . . ?
C28 C24 C25 C26 2.8(5) . . . . ?
C23 C24 C25 C26 -172.4(3) . . . . ?
C27 N2 C26 C25 -1.6(5) . . . . ?
Cd1 N2 C26 C25 176.2(3) 4_556 . . . ?
C24 C25 C26 N2 -0.6(6) . . . . ?
C26 N2 C27 C28 1.7(5) . . . . ?
Cd1 N2 C27 C28 -176.4(3) 4_556 . . . ?
C25 C24 C28 C27 -2.7(5) . . . . ?
C23 C24 C28 C27 172.6(3) . . . . ?
N2 C27 C28 C24 0.5(6) . . . . ?
C33 N3 C29 C30 -0.2(6) . . . . ?
Cd2 N3 C29 C30 -172.2(3) . . . . ?
N3 C29 C30 C31 3.3(6) . . . . ?
C29 C30 C31 C32 -4.3(6) . . . . ?
C29 C30 C31 C34 174.0(3) . . . . ?
C30 C31 C32 C33 2.5(5) . . . . ?
C34 C31 C32 C33 -175.7(3) . . . . ?
C29 N3 C33 C32 -1.8(6) . . . . ?
Cd2 N3 C33 C32 170.3(3) . . . . ?
C31 C32 C33 N3 0.6(6) . . . . ?
C30 C31 C34 C35 131.4(4) . . . . ?
C32 C31 C34 C35 -50.5(5) . . . . ?
C31 C34 C35 C36 -59.2(4) . . . . ?
C34 C35 C36 C40 135.3(4) . . . . ?
C34 C35 C36 C37 -47.2(5) . . . . ?
C40 C36 C37 C38 3.0(5) . . . . ?
C35 C36 C37 C38 -174.7(3) . . . . ?
C39 N4 C38 C37 -0.8(6) . . . . ?
Cd2 N4 C38 C37 174.1(3) 1_655 . . . ?
C36 C37 C38 N4 -1.2(6) . . . . ?
C38 N4 C39 C40 0.9(6) . . . . ?
Cd2 N4 C39 C40 -173.9(3) 1_655 . . . ?
N4 C39 C40 C36 1.0(6) . . . . ?
C37 C36 C40 C39 -2.9(5) . . . . ?
C35 C36 C40 C39 174.8(3) . . . . ?

_refine_diff_density_max         1.076
_refine_diff_density_min         -0.710
_refine_diff_density_rms         0.071

####################################################################### 
# 
# 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_t_CCDC2
_database_code_depnum_ccdc_archive 'CCDC 1518235'
loop_
_audit_author_name
_audit_author_address
'Xiao-Li Chen'
;Yanan University
China
;
_audit_update_record             
;
2019-10-11 deposited with the CCDC.	2019-11-04 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C40 H30 N4 O13 Zn2'
_chemical_formula_sum            'C40 H30 N4 O13 Zn2'
_chemical_formula_weight         905.42

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                   10.2873(12)
_cell_length_b                   11.9666(14)
_cell_length_c                   15.7978(18)
_cell_angle_alpha                71.816(2)
_cell_angle_beta                 87.414(2)
_cell_angle_gamma                87.665(2)
_cell_volume                     1845.0(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    2686
_cell_measurement_theta_min      2.36
_cell_measurement_theta_max      25.65

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.630
_exptl_crystal_F_000             924
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.280
_exptl_crystal_size_mid          0.090
_exptl_crystal_size_min          0.040
_exptl_absorpt_coefficient_mu    1.377
_shelx_estimated_absorpt_T_min   0.699
_shelx_estimated_absorpt_T_max   0.947
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.862
_exptl_absorpt_correction_T_max  0.946
_exptl_absorpt_process_details   ?
_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  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            9695
_diffrn_reflns_av_unetI/netI     0.0584
_diffrn_reflns_av_R_equivalents  0.0261
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         2.364
_diffrn_reflns_theta_max         25.498
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measured_fraction_theta_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_point_group_measured_fraction_full 0.990
_reflns_number_total             6805
_reflns_number_gt                4932
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0801P)²+0.0314P] 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         6805
_refine_ls_number_parameters     555
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0729
_refine_ls_R_factor_gt           0.0475
_refine_ls_wR_factor_ref         0.1297
_refine_ls_wR_factor_gt          0.1204
_refine_ls_goodness_of_fit_ref   0.959
_refine_ls_restrained_S_all      0.958
_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
Zn1 Zn 0.65957(4) 0.21512(4) 0.38049(3) 0.03124(14) Uani 1 1 d . . . . .
Zn2 Zn 0.70044(4) 0.60781(4) 0.11438(3) 0.03384(15) Uani 1 1 d . . . . .
O1 O 0.5505(3) 0.3725(2) 0.36604(17) 0.0376(6) Uani 1 1 d . . . . .
O2 O 0.4381(3) 0.3277(2) 0.49454(19) 0.0560(9) Uani 1 1 d . . . . .
O3 O 0.4805(3) 0.5289(2) 0.17565(18) 0.0409(7) Uani 1 1 d . . . . .
O4 O 0.6267(3) 0.6139(2) 0.23091(17) 0.0358(6) Uani 1 1 d . . . . .
O5 O 0.3745(3) 0.7735(2) 0.19283(16) 0.0351(6) Uani 1 1 d . . . . .
O6 O 0.5063(3) 1.0251(2) 0.38871(17) 0.0443(7) Uani 1 1 d . . . . .
O7 O 0.5702(3) 1.1838(2) 0.28321(17) 0.0375(6) Uani 1 1 d . . . . .
O8 O 0.3683(3) 1.2861(2) -0.00596(17) 0.0369(6) Uani 1 1 d . . . . .
O9 O 0.2945(4) 1.1478(3) -0.05540(19) 0.0567(9) Uani 1 1 d . . . . .
O10 O 0.6218(3) 0.1641(2) 0.51247(18) 0.0376(7) Uani 1 1 d D . . . .
O12 O 0.2179(5) 0.0736(4) 0.7992(4) 0.0876(13) Uani 1 1 d D . . . .
O13 O 0.2812(4) 0.2780(4) 0.6511(3) 0.0666(10) Uani 1 1 d D . . . .
O14 O 0.0446(7) 0.9537(6) 0.1816(4) 0.0633(18) Uiso 0.5 1 d . . P A 1
O14A O 0.0610(12) 0.0040(13) 0.0043(9) 0.153(5) Uiso 0.5 1 d . . P B 2
N1 N 0.8177(4) 0.0806(3) 0.3888(2) 0.0398(8) Uani 1 1 d . . . . .
N2 N 0.8291(3) 0.3138(3) 0.3578(2) 0.0332(7) Uani 1 1 d . . . . .
N3 N 0.7579(4) 0.4423(3) 0.1092(2) 0.0441(9) Uani 1 1 d . . . . .
N4 N 0.9014(3) 0.6199(3) 0.1165(2) 0.0442(9) Uani 1 1 d . . . . .
C1 C 0.4648(4) 0.3936(3) 0.4186(2) 0.0311(8) Uani 1 1 d . . . . .
C2 C 0.3907(4) 0.5097(3) 0.3856(2) 0.0287(8) Uani 1 1 d . . . . .
C3 C 0.4163(4) 0.5898(3) 0.3017(2) 0.0270(8) Uani 1 1 d . . . . .
C4 C 0.3459(4) 0.6962(3) 0.2768(2) 0.0289(8) Uani 1 1 d . . . . .
C5 C 0.2468(4) 0.7201(3) 0.3309(3) 0.0381(10) Uani 1 1 d . . . . .
H5 H 0.197132 0.789546 0.311617 0.046 Uiso 1 1 calc R U . . .
C6 C 0.2219(4) 0.6408(3) 0.4135(3) 0.0417(10) Uani 1 1 d . . . . .
H6 H 0.156223 0.657143 0.450714 0.050 Uiso 1 1 calc R U . . .
C7 C 0.2940(4) 0.5369(3) 0.4415(3) 0.0351(9) Uani 1 1 d . . . . .
H7 H 0.278024 0.484451 0.498068 0.042 Uiso 1 1 calc R U . . .
C8 C 0.5131(4) 0.5711(3) 0.2323(2) 0.0307(8) Uani 1 1 d . . . . .
C9 C 0.3916(4) 0.8915(3) 0.1847(2) 0.0284(8) Uani 1 1 d . . . . .
C10 C 0.4387(4) 0.9269(3) 0.2524(2) 0.0303(8) Uani 1 1 d . . . . .
H10A H 0.457738 0.871736 0.306898 0.036 Uiso 1 1 calc R U . . .
C11 C 0.4574(4) 1.0457(3) 0.2384(2) 0.0287(8) Uani 1 1 d . . . . .
C12 C 0.4267(4) 1.1268(3) 0.1575(2) 0.0301(8) Uani 1 1 d . . . . .
H12 H 0.437389 1.206471 0.148590 0.036 Uiso 1 1 calc R U . . .
C13 C 0.3803(4) 1.0907(3) 0.0895(2) 0.0301(8) Uani 1 1 d . . . . .
C14 C 0.3639(4) 0.9714(3) 0.1035(2) 0.0326(9) Uani 1 1 d . . . . .
H14 H 0.334354 0.945882 0.058050 0.039 Uiso 1 1 calc R U . . .
C15 C 0.5142(4) 1.0860(3) 0.3095(3) 0.0314(8) Uani 1 1 d . . . . .
C16 C 0.3450(4) 1.1794(3) 0.0022(3) 0.0352(9) Uani 1 1 d . . . . .
C17 C 0.8099(5) -0.0345(4) 0.4051(3) 0.0542(13) Uani 1 1 d . . . . .
H17 H 0.728275 -0.067668 0.412789 0.065 Uiso 1 1 calc R U . . .
C18 C 0.9223(6) -0.1082(4) 0.4111(4) 0.0666(16) Uani 1 1 d . . . . .
H18 H 0.914358 -0.188713 0.422367 0.080 Uiso 1 1 calc R U . . .
C19 C 1.0407(6) -0.0612(5) 0.4003(3) 0.0607(15) Uani 1 1 d . . . . .
H19 H 1.115017 -0.109450 0.405802 0.073 Uiso 1 1 calc R U . . .
C20 C 1.0518(5) 0.0598(4) 0.3810(3) 0.0521(12) Uani 1 1 d . . . . .
C21 C 1.1734(5) 0.1169(6) 0.3678(4) 0.0668(15) Uani 1 1 d . . . . .
H21 H 1.249745 0.072140 0.369312 0.080 Uiso 1 1 calc R U . . .
C22 C 1.1814(5) 0.2331(6) 0.3532(4) 0.0687(15) Uani 1 1 d . . . . .
H22 H 1.262386 0.267483 0.345344 0.082 Uiso 1 1 calc R U . . .
C23 C 1.0652(4) 0.3038(4) 0.3499(3) 0.0501(12) Uani 1 1 d . . . . .
C24 C 1.0647(5) 0.4268(5) 0.3375(3) 0.0568(13) Uani 1 1 d . . . . .
H24 H 1.142718 0.465943 0.329493 0.068 Uiso 1 1 calc R U . . .
C25 C 0.9502(5) 0.4864(4) 0.3374(3) 0.0492(11) Uani 1 1 d . . . . .
H25 H 0.949312 0.566267 0.331426 0.059 Uiso 1 1 calc R U . . .
C26 C 0.8339(4) 0.4280(3) 0.3463(3) 0.0385(9) Uani 1 1 d . . . . .
H26 H 0.756101 0.471036 0.344063 0.046 Uiso 1 1 calc R U . . .
C27 C 0.9437(4) 0.2515(4) 0.3603(2) 0.0365(9) Uani 1 1 d . . . . .
C28 C 0.9367(4) 0.1264(4) 0.3763(3) 0.0403(10) Uani 1 1 d . . . . .
C29 C 0.6861(6) 0.3558(4) 0.1073(4) 0.0706(17) Uani 1 1 d . . . . .
H29 H 0.596169 0.367461 0.105472 0.085 Uiso 1 1 calc R U . . .
C30 C 0.7398(7) 0.2450(5) 0.1080(5) 0.100(3) Uani 1 1 d . . . . .
H30 H 0.686636 0.184896 0.105995 0.120 Uiso 1 1 calc R U . . .
C31 C 0.8710(7) 0.2283(5) 0.1116(4) 0.093(2) Uani 1 1 d . . . . .
H31 H 0.907769 0.155411 0.113180 0.111 Uiso 1 1 calc R U . . .
C32 C 0.9498(6) 0.3164(4) 0.1129(3) 0.0619(15) Uani 1 1 d . . . . .
C33 C 1.0901(7) 0.3086(6) 0.1155(4) 0.078(2) Uani 1 1 d . . . . .
H33 H 1.131986 0.238004 0.116005 0.094 Uiso 1 1 calc R U . . .
C34 C 1.1617(6) 0.3974(7) 0.1171(4) 0.081(2) Uani 1 1 d . . . . .
H34 H 1.251874 0.388012 0.118649 0.098 Uiso 1 1 calc R U . . .
C35 C 1.1017(5) 0.5071(5) 0.1164(3) 0.0593(14) Uani 1 1 d . . . . .
C36 C 1.1723(5) 0.6022(7) 0.1202(4) 0.0784(19) Uani 1 1 d . . . . .
H36 H 1.262687 0.596929 0.121410 0.094 Uiso 1 1 calc R U . . .
C37 C 1.1075(6) 0.7030(6) 0.1223(4) 0.0762(17) Uani 1 1 d . . . . .
H37 H 1.153544 0.767200 0.124545 0.091 Uiso 1 1 calc R U . . .
C38 C 0.9716(5) 0.7094(5) 0.1210(3) 0.0581(13) Uani 1 1 d . . . . .
H38 H 0.928524 0.778309 0.123272 0.070 Uiso 1 1 calc R U . . .
C39 C 0.9658(4) 0.5197(4) 0.1151(3) 0.0444(11) Uani 1 1 d . . . . .
C40 C 0.8892(5) 0.4244(4) 0.1119(3) 0.0464(11) Uani 1 1 d . . . . .
H13A H 0.328(5) 0.301(5) 0.602(2) 0.08(2) Uiso 1 1 d D . . . .
H13B H 0.316(5) 0.319(4) 0.680(3) 0.064(16) Uiso 1 1 d D . . . .
H10 H 0.586(6) 0.098(3) 0.538(4) 0.11(2) Uiso 1 1 d D . . . .
H10B H 0.566(4) 0.215(4) 0.521(4) 0.079(19) Uiso 1 1 d D . . . .
H12B H 0.242(6) 0.075(5) 0.8502(18) 0.08(2) Uiso 1 1 d D . . . .
H12A H 0.233(8) 0.127(5) 0.749(2) 0.12(3) 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
Zn1 O7 1.966(2) 1_545 ?
Zn1 O10 2.006(3) . ?
Zn1 N2 2.100(3) . ?
Zn1 O1 2.107(3) . ?
Zn1 N1 2.220(3) . ?
Zn2 O8 1.930(2) 2_675 ?
Zn2 O4 1.981(3) . ?
Zn2 N3 2.069(3) . ?
Zn2 N4 2.081(4) . ?
Zn2 C8 2.571(4) . ?
O1 C1 1.256(5) . ?
O2 C1 1.239(4) . ?
O3 C8 1.221(4) . ?
O4 C8 1.292(5) . ?
O5 C4 1.387(4) . ?
O5 C9 1.394(4) . ?
O6 C15 1.236(4) . ?
O7 C15 1.266(4) . ?
O8 C16 1.275(4) . ?
O9 C16 1.231(5) . ?
O10 H10 0.858(10) . ?
O10 H10B 0.857(10) . ?
O12 H12B 0.858(10) . ?
O12 H12A 0.858(10) . ?
O13 H13A 0.866(10) . ?
O13 H13B 0.861(10) . ?
O14A O14A 1.28(2) 2 ?
N1 C17 1.325(5) . ?
N1 C28 1.344(5) . ?
N2 C26 1.324(5) . ?
N2 C27 1.364(5) . ?
N3 C29 1.305(6) . ?
N3 C40 1.360(6) . ?
N4 C38 1.337(6) . ?
N4 C39 1.352(5) . ?
C1 C2 1.511(5) . ?
C2 C3 1.393(5) . ?
C2 C7 1.396(5) . ?
C3 C4 1.392(5) . ?
C3 C8 1.510(5) . ?
C4 C5 1.380(5) . ?
C5 C6 1.373(5) . ?
C5 H5 0.9300 . ?
C6 C7 1.379(5) . ?
C6 H6 0.9300 . ?
C7 H7 0.9300 . ?
C9 C14 1.374(5) . ?
C9 C10 1.381(5) . ?
C10 C11 1.389(5) . ?
C10 H10A 0.9300 . ?
C11 C12 1.383(5) . ?
C11 C15 1.503(5) . ?
C12 C13 1.386(5) . ?
C12 H12 0.9300 . ?
C13 C14 1.391(5) . ?
C13 C16 1.502(5) . ?
C14 H14 0.9300 . ?
C17 C18 1.414(7) . ?
C17 H17 0.9300 . ?
C18 C19 1.344(8) . ?
C18 H18 0.9300 . ?
C19 C20 1.392(7) . ?
C19 H19 0.9300 . ?
C20 C28 1.391(6) . ?
C20 C21 1.426(8) . ?
C21 C22 1.341(8) . ?
C21 H21 0.9300 . ?
C22 C23 1.430(7) . ?
C22 H22 0.9300 . ?
C23 C27 1.401(6) . ?
C23 C24 1.422(7) . ?
C24 C25 1.352(7) . ?
C24 H24 0.9300 . ?
C25 C26 1.390(6) . ?
C25 H25 0.9300 . ?
C26 H26 0.9300 . ?
C27 C28 1.443(6) . ?
C29 C30 1.413(7) . ?
C29 H29 0.9300 . ?
C30 C31 1.357(9) . ?
C30 H30 0.9300 . ?
C31 C32 1.362(8) . ?
C31 H31 0.9300 . ?
C32 C40 1.408(6) . ?
C32 C33 1.443(8) . ?
C33 C34 1.325(9) . ?
C33 H33 0.9300 . ?
C34 C35 1.425(8) . ?
C34 H34 0.9300 . ?
C35 C36 1.393(8) . ?
C35 C39 1.400(6) . ?
C36 C37 1.362(9) . ?
C36 H36 0.9300 . ?
C37 C38 1.398(7) . ?
C37 H37 0.9300 . ?
C38 H38 0.9300 . ?
C39 C40 1.427(7) . ?

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
O7 Zn1 O10 131.28(12) 1_545 . ?
O7 Zn1 N2 122.14(11) 1_545 . ?
O10 Zn1 N2 106.56(12) . . ?
O7 Zn1 O1 92.28(11) 1_545 . ?
O10 Zn1 O1 90.32(11) . . ?
N2 Zn1 O1 88.27(12) . . ?
O7 Zn1 N1 95.53(11) 1_545 . ?
O10 Zn1 N1 94.02(12) . . ?
N2 Zn1 N1 76.80(13) . . ?
O1 Zn1 N1 165.07(12) . . ?
O8 Zn2 O4 119.38(11) 2_675 . ?
O8 Zn2 N3 115.55(13) 2_675 . ?
O4 Zn2 N3 115.55(12) . . ?
O8 Zn2 N4 111.29(13) 2_675 . ?
O4 Zn2 N4 107.50(12) . . ?
N3 Zn2 N4 80.14(15) . . ?
O8 Zn2 C8 106.50(12) 2_675 . ?
O4 Zn2 C8 29.50(11) . . ?
N3 Zn2 C8 104.80(12) . . ?
N4 Zn2 C8 135.01(13) . . ?
C1 O1 Zn1 128.1(2) . . ?
C8 O4 Zn2 101.5(2) . . ?
C4 O5 C9 118.3(3) . . ?
C15 O7 Zn1 111.6(2) . 1_565 ?
C16 O8 Zn2 111.5(2) . 2_675 ?
Zn1 O10 H10 120(4) . . ?
Zn1 O10 H10B 105(4) . . ?
H10 O10 H10B 104(6) . . ?
H12B O12 H12A 126(7) . . ?
H13A O13 H13B 99(5) . . ?
C17 N1 C28 117.8(4) . . ?
C17 N1 Zn1 129.4(3) . . ?
C28 N1 Zn1 112.8(3) . . ?
C26 N2 C27 118.2(4) . . ?
C26 N2 Zn1 125.9(3) . . ?
C27 N2 Zn1 115.8(3) . . ?
C29 N3 C40 118.4(4) . . ?
C29 N3 Zn2 129.0(3) . . ?
C40 N3 Zn2 112.6(3) . . ?
C38 N4 C39 117.9(4) . . ?
C38 N4 Zn2 129.4(3) . . ?
C39 N4 Zn2 112.7(3) . . ?
O2 C1 O1 125.2(4) . . ?
O2 C1 C2 118.4(3) . . ?
O1 C1 C2 116.4(3) . . ?
C3 C2 C7 119.5(3) . . ?
C3 C2 C1 122.0(3) . . ?
C7 C2 C1 118.5(3) . . ?
C4 C3 C2 118.6(3) . . ?
C4 C3 C8 115.6(3) . . ?
C2 C3 C8 125.8(3) . . ?
C5 C4 O5 121.6(3) . . ?
C5 C4 C3 121.4(3) . . ?
O5 C4 C3 116.8(3) . . ?
C6 C5 C4 119.5(4) . . ?
C6 C5 H5 120.2 . . ?
C4 C5 H5 120.2 . . ?
C5 C6 C7 120.2(4) . . ?
C5 C6 H6 119.9 . . ?
C7 C6 H6 119.9 . . ?
C6 C7 C2 120.6(4) . . ?
C6 C7 H7 119.7 . . ?
C2 C7 H7 119.7 . . ?
O3 C8 O4 122.6(4) . . ?
O3 C8 C3 121.2(4) . . ?
O4 C8 C3 115.8(3) . . ?
O3 C8 Zn2 73.8(2) . . ?
O4 C8 Zn2 49.02(17) . . ?
C3 C8 Zn2 160.7(3) . . ?
C14 C9 C10 121.2(3) . . ?
C14 C9 O5 116.1(3) . . ?
C10 C9 O5 122.6(3) . . ?
C9 C10 C11 119.4(3) . . ?
C9 C10 H10A 120.3 . . ?
C11 C10 H10A 120.3 . . ?
C12 C11 C10 119.6(3) . . ?
C12 C11 C15 120.0(3) . . ?
C10 C11 C15 120.4(3) . . ?
C11 C12 C13 120.8(3) . . ?
C11 C12 H12 119.6 . . ?
C13 C12 H12 119.6 . . ?
C12 C13 C14 119.2(3) . . ?
C12 C13 C16 120.6(3) . . ?
C14 C13 C16 120.2(3) . . ?
C9 C14 C13 119.7(3) . . ?
C9 C14 H14 120.1 . . ?
C13 C14 H14 120.1 . . ?
O6 C15 O7 123.1(3) . . ?
O6 C15 C11 120.7(3) . . ?
O7 C15 C11 116.2(3) . . ?
O9 C16 O8 123.9(3) . . ?
O9 C16 C13 120.3(3) . . ?
O8 C16 C13 115.8(3) . . ?
N1 C17 C18 121.8(5) . . ?
N1 C17 H17 119.1 . . ?
C18 C17 H17 119.1 . . ?
C19 C18 C17 119.6(5) . . ?
C19 C18 H18 120.2 . . ?
C17 C18 H18 120.2 . . ?
C18 C19 C20 119.9(5) . . ?
C18 C19 H19 120.1 . . ?
C20 C19 H19 120.1 . . ?
C28 C20 C19 117.1(5) . . ?
C28 C20 C21 119.4(5) . . ?
C19 C20 C21 123.6(5) . . ?
C22 C21 C20 122.3(5) . . ?
C22 C21 H21 118.8 . . ?
C20 C21 H21 118.8 . . ?
C21 C22 C23 119.8(5) . . ?
C21 C22 H22 120.1 . . ?
C23 C22 H22 120.1 . . ?
C27 C23 C24 116.7(4) . . ?
C27 C23 C22 119.7(5) . . ?
C24 C23 C22 123.6(5) . . ?
C25 C24 C23 119.7(5) . . ?
C25 C24 H24 120.2 . . ?
C23 C24 H24 120.2 . . ?
C24 C25 C26 119.8(4) . . ?
C24 C25 H25 120.1 . . ?
C26 C25 H25 120.1 . . ?
N2 C26 C25 122.9(4) . . ?
N2 C26 H26 118.6 . . ?
C25 C26 H26 118.6 . . ?
N2 C27 C23 122.7(4) . . ?
N2 C27 C28 117.5(4) . . ?
C23 C27 C28 119.8(4) . . ?
N1 C28 C20 123.8(4) . . ?
N1 C28 C27 117.1(4) . . ?
C20 C28 C27 119.0(4) . . ?
N3 C29 C30 122.4(6) . . ?
N3 C29 H29 118.8 . . ?
C30 C29 H29 118.8 . . ?
C31 C30 C29 118.4(6) . . ?
C31 C30 H30 120.8 . . ?
C29 C30 H30 120.8 . . ?
C30 C31 C32 121.2(5) . . ?
C30 C31 H31 119.4 . . ?
C32 C31 H31 119.4 . . ?
C31 C32 C40 117.2(5) . . ?
C31 C32 C33 125.6(5) . . ?
C40 C32 C33 117.2(6) . . ?
C34 C33 C32 122.9(5) . . ?
C34 C33 H33 118.5 . . ?
C32 C33 H33 118.5 . . ?
C33 C34 C35 120.5(6) . . ?
C33 C34 H34 119.8 . . ?
C35 C34 H34 119.8 . . ?
C36 C35 C39 117.9(5) . . ?
C36 C35 C34 122.8(5) . . ?
C39 C35 C34 119.3(6) . . ?
C37 C36 C35 119.3(5) . . ?
C37 C36 H36 120.4 . . ?
C35 C36 H36 120.4 . . ?
C36 C37 C38 119.7(6) . . ?
C36 C37 H37 120.1 . . ?
C38 C37 H37 120.1 . . ?
N4 C38 C37 122.3(5) . . ?
N4 C38 H38 118.9 . . ?
C37 C38 H38 118.9 . . ?
N4 C39 C35 122.9(5) . . ?
N4 C39 C40 117.1(4) . . ?
C35 C39 C40 120.0(4) . . ?
N3 C40 C32 122.5(5) . . ?
N3 C40 C39 117.5(4) . . ?
C32 C40 C39 120.1(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
Zn1 O1 C1 O2 8.0(6) . . . . ?
Zn1 O1 C1 C2 -172.6(2) . . . . ?
O2 C1 C2 C3 178.8(4) . . . . ?
O1 C1 C2 C3 -0.5(5) . . . . ?
O2 C1 C2 C7 -0.9(6) . . . . ?
O1 C1 C2 C7 179.7(4) . . . . ?
C7 C2 C3 C4 1.3(5) . . . . ?
C1 C2 C3 C4 -178.5(3) . . . . ?
C7 C2 C3 C8 -177.1(4) . . . . ?
C1 C2 C3 C8 3.1(6) . . . . ?
C9 O5 C4 C5 50.6(5) . . . . ?
C9 O5 C4 C3 -133.5(3) . . . . ?
C2 C3 C4 C5 -4.1(5) . . . . ?
C8 C3 C4 C5 174.4(4) . . . . ?
C2 C3 C4 O5 179.9(3) . . . . ?
C8 C3 C4 O5 -1.5(5) . . . . ?
O5 C4 C5 C6 179.9(3) . . . . ?
C3 C4 C5 C6 4.1(6) . . . . ?
C4 C5 C6 C7 -1.2(6) . . . . ?
C5 C6 C7 C2 -1.6(6) . . . . ?
C3 C2 C7 C6 1.5(6) . . . . ?
C1 C2 C7 C6 -178.7(4) . . . . ?
Zn2 O4 C8 O3 7.1(4) . . . . ?
Zn2 O4 C8 C3 -165.5(2) . . . . ?
C4 C3 C8 O3 -86.9(4) . . . . ?
C2 C3 C8 O3 91.5(5) . . . . ?
C4 C3 C8 O4 85.8(4) . . . . ?
C2 C3 C8 O4 -95.8(4) . . . . ?
C4 C3 C8 Zn2 51.0(9) . . . . ?
C2 C3 C8 Zn2 -130.6(7) . . . . ?
C4 O5 C9 C14 -152.8(3) . . . . ?
C4 O5 C9 C10 29.8(5) . . . . ?
C14 C9 C10 C11 0.6(6) . . . . ?
O5 C9 C10 C11 177.8(4) . . . . ?
C9 C10 C11 C12 1.0(6) . . . . ?
C9 C10 C11 C15 -177.3(3) . . . . ?
C10 C11 C12 C13 -1.5(6) . . . . ?
C15 C11 C12 C13 176.8(4) . . . . ?
C11 C12 C13 C14 0.4(6) . . . . ?
C11 C12 C13 C16 179.0(4) . . . . ?
C10 C9 C14 C13 -1.7(6) . . . . ?
O5 C9 C14 C13 -179.0(4) . . . . ?
C12 C13 C14 C9 1.2(6) . . . . ?
C16 C13 C14 C9 -177.5(4) . . . . ?
Zn1 O7 C15 O6 7.1(5) 1_565 . . . ?
Zn1 O7 C15 C11 -172.4(2) 1_565 . . . ?
C12 C11 C15 O6 158.1(4) . . . . ?
C10 C11 C15 O6 -23.7(6) . . . . ?
C12 C11 C15 O7 -22.4(5) . . . . ?
C10 C11 C15 O7 155.8(4) . . . . ?
Zn2 O8 C16 O9 5.5(5) 2_675 . . . ?
Zn2 O8 C16 C13 -173.0(3) 2_675 . . . ?
C12 C13 C16 O9 -174.4(4) . . . . ?
C14 C13 C16 O9 4.3(6) . . . . ?
C12 C13 C16 O8 4.1(6) . . . . ?
C14 C13 C16 O8 -177.2(4) . . . . ?
C28 N1 C17 C18 1.2(6) . . . . ?
Zn1 N1 C17 C18 -177.7(3) . . . . ?
N1 C17 C18 C19 0.2(8) . . . . ?
C17 C18 C19 C20 -1.8(8) . . . . ?
C18 C19 C20 C28 1.8(7) . . . . ?
C18 C19 C20 C21 -179.4(5) . . . . ?
C28 C20 C21 C22 1.9(8) . . . . ?
C19 C20 C21 C22 -176.9(5) . . . . ?
C20 C21 C22 C23 -0.5(8) . . . . ?
C21 C22 C23 C27 -1.2(7) . . . . ?
C21 C22 C23 C24 178.1(5) . . . . ?
C27 C23 C24 C25 0.9(6) . . . . ?
C22 C23 C24 C25 -178.4(4) . . . . ?
C23 C24 C25 C26 -2.3(7) . . . . ?
C27 N2 C26 C25 -0.5(6) . . . . ?
Zn1 N2 C26 C25 175.6(3) . . . . ?
C24 C25 C26 N2 2.1(6) . . . . ?
C26 N2 C27 C23 -1.0(6) . . . . ?
Zn1 N2 C27 C23 -177.4(3) . . . . ?
C26 N2 C27 C28 177.7(3) . . . . ?
Zn1 N2 C27 C28 1.2(4) . . . . ?
C24 C23 C27 N2 0.8(6) . . . . ?
C22 C23 C27 N2 -180.0(4) . . . . ?
C24 C23 C27 C28 -177.8(4) . . . . ?
C22 C23 C27 C28 1.5(6) . . . . ?
C17 N1 C28 C20 -1.2(6) . . . . ?
Zn1 N1 C28 C20 177.9(3) . . . . ?
C17 N1 C28 C27 -178.9(4) . . . . ?
Zn1 N1 C28 C27 0.2(4) . . . . ?
C19 C20 C28 N1 -0.3(6) . . . . ?
C21 C20 C28 N1 -179.2(4) . . . . ?
C19 C20 C28 C27 177.3(4) . . . . ?
C21 C20 C28 C27 -1.6(6) . . . . ?
N2 C27 C28 N1 -0.9(5) . . . . ?
C23 C27 C28 N1 177.7(4) . . . . ?
N2 C27 C28 C20 -178.7(3) . . . . ?
C23 C27 C28 C20 -0.1(6) . . . . ?
C40 N3 C29 C30 0.0(8) . . . . ?
Zn2 N3 C29 C30 -177.0(4) . . . . ?
N3 C29 C30 C31 0.6(10) . . . . ?
C29 C30 C31 C32 -1.2(10) . . . . ?
C30 C31 C32 C40 1.1(9) . . . . ?
C30 C31 C32 C33 -179.1(6) . . . . ?
C31 C32 C33 C34 -179.7(6) . . . . ?
C40 C32 C33 C34 0.1(8) . . . . ?
C32 C33 C34 C35 0.1(9) . . . . ?
C33 C34 C35 C36 178.4(5) . . . . ?
C33 C34 C35 C39 0.7(8) . . . . ?
C39 C35 C36 C37 -0.2(8) . . . . ?
C34 C35 C36 C37 -177.9(5) . . . . ?
C35 C36 C37 C38 0.3(9) . . . . ?
C39 N4 C38 C37 1.4(7) . . . . ?
Zn2 N4 C38 C37 179.6(4) . . . . ?
C36 C37 C38 N4 -0.9(8) . . . . ?
C38 N4 C39 C35 -1.2(6) . . . . ?
Zn2 N4 C39 C35 -179.8(3) . . . . ?
C38 N4 C39 C40 178.9(4) . . . . ?
Zn2 N4 C39 C40 0.4(5) . . . . ?
C36 C35 C39 N4 0.7(7) . . . . ?
C34 C35 C39 N4 178.4(4) . . . . ?
C36 C35 C39 C40 -179.5(4) . . . . ?
C34 C35 C39 C40 -1.7(7) . . . . ?
C29 N3 C40 C32 -0.1(6) . . . . ?
Zn2 N3 C40 C32 177.4(3) . . . . ?
C29 N3 C40 C39 -179.3(4) . . . . ?
Zn2 N3 C40 C39 -1.8(5) . . . . ?
C31 C32 C40 N3 -0.4(7) . . . . ?
C33 C32 C40 N3 179.8(4) . . . . ?
C31 C32 C40 C39 178.7(5) . . . . ?
C33 C32 C40 C39 -1.1(6) . . . . ?
N4 C39 C40 N3 1.0(6) . . . . ?
C35 C39 C40 N3 -178.9(4) . . . . ?
N4 C39 C40 C32 -178.2(4) . . . . ?
C35 C39 C40 C32 1.9(6) . . . . ?

_refine_diff_density_max         0.902
_refine_diff_density_min         -0.696
_refine_diff_density_rms         0.087

####################################################################### 
# 
# 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_T
_database_code_depnum_ccdc_archive 'CCDC 1518237'
loop_
_audit_author_name
_audit_author_address
'Xiao-Li Chen'
;Yanan University
China
;
_audit_update_record             
;
2019-10-11 deposited with the CCDC.	2019-11-04 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C26 H17 Cd2 N3 O10'
_chemical_formula_weight         756.22

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

_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                   11.0786(14)
_cell_length_b                   11.1584(15)
_cell_length_c                   12.1289(16)
_cell_angle_alpha                110.499(2)
_cell_angle_beta                 99.773(2)
_cell_angle_gamma                108.381(2)
_cell_volume                     1264.8(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    4939
_cell_measurement_theta_min      2.78
_cell_measurement_theta_max      30.65

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.986
_exptl_crystal_F_000             740
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.170
_exptl_crystal_size_min          0.040
_exptl_absorpt_coefficient_mu    1.748
_shelx_estimated_absorpt_T_min   0.744
_shelx_estimated_absorpt_T_max   0.933
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.744
_exptl_absorpt_correction_T_max  0.933
_exptl_absorpt_process_details   ?
_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  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            6664
_diffrn_reflns_av_unetI/netI     0.0232
_diffrn_reflns_av_R_equivalents  0.0126
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         2.132
_diffrn_reflns_theta_max         25.499
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measured_fraction_theta_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_point_group_measured_fraction_full 0.989
_reflns_number_total             4663
_reflns_number_gt                4223
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0337P)²+0.5163P] 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         4663
_refine_ls_number_parameters     374
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0259
_refine_ls_R_factor_gt           0.0224
_refine_ls_wR_factor_ref         0.0601
_refine_ls_wR_factor_gt          0.0585
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_restrained_S_all      1.065
_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
Cd1 Cd 0.44513(2) -0.26283(2) 0.26182(2) 0.02450(7) Uani 1 1 d . . . . .
Cd2 Cd 0.70120(2) 0.14857(2) 0.45222(2) 0.03535(7) Uani 1 1 d . . . . .
O1 O 0.64498(18) -0.09730(19) 0.27950(19) 0.0405(5) Uani 1 1 d . . . . .
O2 O 0.84933(19) 0.06487(18) 0.37122(18) 0.0383(5) Uani 1 1 d . . . . .
O3 O 0.58884(18) -0.55712(19) -0.07727(18) 0.0411(5) Uani 1 1 d . . . . .
O4 O 0.7581(2) -0.5537(2) -0.1457(2) 0.0560(7) Uani 1 1 d . . . . .
O5 O 1.13063(17) -0.09515(18) 0.11205(17) 0.0339(4) Uani 1 1 d . . . . .
O6 O 1.3863(3) -0.0902(3) 0.2772(2) 0.0596(7) Uani 1 1 d . . . . .
O7 O 1.2653(2) -0.0643(2) 0.4085(2) 0.0448(5) Uani 1 1 d . . . . .
O8 O 1.53271(19) 0.1927(2) 0.52458(17) 0.0414(5) Uani 1 1 d . . . . .
O9 O 1.4403(3) 0.3331(3) 0.60593(19) 0.0630(7) Uani 1 1 d . . . . .
O10 O 0.1247(3) 0.2242(3) 0.5276(3) 0.0705(7) Uani 1 1 d . . . . .
H10A H 0.042982 0.177181 0.492854 0.085 Uiso 1 1 d R U . . .
H10B H 0.163172 0.170921 0.507254 0.085 Uiso 1 1 d R U . . .
N1 N 0.8607(2) 0.3718(2) 0.5799(2) 0.0375(5) Uani 1 1 d . . . . .
N2 N 0.6628(2) 0.2462(2) 0.3201(2) 0.0357(5) Uani 1 1 d . . . . .
N3 N 0.7914(3) 0.4860(3) 0.4632(2) 0.0435(6) Uani 1 1 d . . . . .
H3A H 0.803(4) 0.562(4) 0.470(4) 0.060(12) Uiso 1 1 d . . . . .
C1 C 0.7684(3) -0.0542(2) 0.2902(2) 0.0282(5) Uani 1 1 d . . . . .
C2 C 0.8205(2) -0.1422(2) 0.2014(2) 0.0258(5) Uani 1 1 d . . . . .
C3 C 0.7408(2) -0.2802(2) 0.1158(2) 0.0254(5) Uani 1 1 d . . . . .
H3 H 0.652913 -0.322924 0.113503 0.030 Uiso 1 1 calc R U . . .
C4 C 0.7939(2) -0.3537(2) 0.0336(2) 0.0245(5) Uani 1 1 d . . . . .
C5 C 0.9257(2) -0.2903(2) 0.0372(2) 0.0266(5) Uani 1 1 d . . . . .
H5 H 0.961317 -0.340451 -0.016439 0.032 Uiso 1 1 calc R U . . .
C6 C 1.0036(2) -0.1520(2) 0.1211(2) 0.0257(5) Uani 1 1 d . . . . .
C7 C 0.9527(2) -0.0779(2) 0.2042(2) 0.0272(5) Uani 1 1 d . . . . .
H7 H 1.006062 0.014080 0.261599 0.033 Uiso 1 1 calc R U . . .
C8 C 0.7088(2) -0.4979(2) -0.0675(2) 0.0254(5) Uani 1 1 d . . . . .
C9 C 1.2090(2) 0.0463(2) 0.1920(2) 0.0257(5) Uani 1 1 d . . . . .
C10 C 1.2993(2) 0.0789(2) 0.3032(2) 0.0232(5) Uani 1 1 d . . . . .
C11 C 1.3714(2) 0.2203(2) 0.3869(2) 0.0238(5) Uani 1 1 d . . . . .
C12 C 1.3553(3) 0.3242(3) 0.3560(2) 0.0300(6) Uani 1 1 d . . . . .
H12 H 1.402272 0.417765 0.412315 0.036 Uiso 1 1 calc R U . . .
C13 C 1.2691(3) 0.2887(3) 0.2408(3) 0.0359(6) Uani 1 1 d . . . . .
H13 H 1.261999 0.358517 0.218586 0.043 Uiso 1 1 calc R U . . .
C14 C 1.1941(3) 0.1492(3) 0.1595(2) 0.0330(6) Uani 1 1 d . . . . .
H14 H 1.134219 0.124768 0.083583 0.040 Uiso 1 1 calc R U . . .
C15 C 1.3181(3) -0.0363(3) 0.3326(2) 0.0298(5) Uani 1 1 d . . . . .
C16 C 1.4553(2) 0.2537(3) 0.5133(2) 0.0285(5) Uani 1 1 d . . . . .
C17 C 0.9438(3) 0.3857(4) 0.6834(3) 0.0462(7) Uani 1 1 d . . . . .
H17 H 0.936144 0.304882 0.693309 0.055 Uiso 1 1 calc R U . . .
C18 C 1.0385(3) 0.5108(4) 0.7746(3) 0.0503(8) Uani 1 1 d . . . . .
H18 H 1.093367 0.514939 0.844143 0.060 Uiso 1 1 calc R U . . .
C19 C 1.0501(3) 0.6313(4) 0.7598(3) 0.0488(8) Uani 1 1 d . . . . .
H19 H 1.112630 0.718292 0.820335 0.059 Uiso 1 1 calc R U . . .
C20 C 0.9687(3) 0.6210(3) 0.6553(3) 0.0441(7) Uani 1 1 d . . . . .
H20 H 0.976835 0.700893 0.643593 0.053 Uiso 1 1 calc R U . . .
C21 C 0.8727(3) 0.4890(3) 0.5659(3) 0.0362(6) Uani 1 1 d . . . . .
C22 C 0.7033(3) 0.3833(3) 0.3485(3) 0.0347(6) Uani 1 1 d . . . . .
C23 C 0.6576(3) 0.4307(3) 0.2629(3) 0.0428(7) Uani 1 1 d . . . . .
H23 H 0.686647 0.526112 0.284852 0.051 Uiso 1 1 calc R U . . .
C24 C 0.5705(3) 0.3359(4) 0.1478(3) 0.0504(8) Uani 1 1 d . . . . .
H24 H 0.539054 0.365882 0.090814 0.060 Uiso 1 1 calc R U . . .
C25 C 0.5294(4) 0.1936(4) 0.1171(3) 0.0539(8) Uani 1 1 d . . . . .
H25 H 0.471148 0.126883 0.038918 0.065 Uiso 1 1 calc R U . . .
C26 C 0.5765(3) 0.1540(3) 0.2043(3) 0.0466(7) Uani 1 1 d . . . . .
H26 H 0.548049 0.058837 0.183364 0.056 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cd1 O6 2.180(2) 1_455 ?
Cd1 O4 2.290(2) 2_645 ?
Cd1 O3 2.2969(18) 2_645 ?
Cd1 O1 2.3113(18) . ?
Cd1 O9 2.369(2) 2_756 ?
Cd1 O8 2.3722(19) 2_756 ?
Cd1 C8 2.636(2) 2_645 ?
Cd1 C16 2.717(3) 2_756 ?
Cd2 O7 2.234(2) 2_756 ?
Cd2 N2 2.284(2) . ?
Cd2 N1 2.307(2) . ?
Cd2 O8 2.3086(19) 1_455 ?
Cd2 O2 2.3242(18) . ?
Cd2 O1 2.5994(19) . ?
O1 C1 1.265(3) . ?
O2 C1 1.253(3) . ?
O3 C8 1.247(3) . ?
O4 C8 1.250(3) . ?
O5 C6 1.390(3) . ?
O5 C9 1.401(3) . ?
O6 C15 1.248(3) . ?
O7 C15 1.248(3) . ?
O8 C16 1.270(3) . ?
O9 C16 1.238(3) . ?
O10 H10A 0.8300 . ?
O10 H10B 0.8299 . ?
N1 C21 1.345(4) . ?
N1 C17 1.353(4) . ?
N2 C22 1.344(3) . ?
N2 C26 1.363(4) . ?
N3 C22 1.385(4) . ?
N3 C21 1.391(4) . ?
N3 H3A 0.79(4) . ?
C1 C2 1.512(3) . ?
C2 C3 1.393(3) . ?
C2 C7 1.401(3) . ?
C3 C4 1.395(3) . ?
C3 H3 0.9300 . ?
C4 C5 1.392(3) . ?
C4 C8 1.500(3) . ?
C5 C6 1.387(3) . ?
C5 H5 0.9300 . ?
C6 C7 1.386(3) . ?
C7 H7 0.9300 . ?
C9 C14 1.384(4) . ?
C9 C10 1.386(3) . ?
C10 C11 1.402(3) . ?
C10 C15 1.513(3) . ?
C11 C12 1.389(3) . ?
C11 C16 1.499(3) . ?
C12 C13 1.393(4) . ?
C12 H12 0.9300 . ?
C13 C14 1.385(4) . ?
C13 H13 0.9300 . ?
C14 H14 0.9300 . ?
C17 C18 1.369(5) . ?
C17 H17 0.9300 . ?
C18 C19 1.386(5) . ?
C18 H18 0.9300 . ?
C19 C20 1.371(5) . ?
C19 H19 0.9300 . ?
C20 C21 1.407(4) . ?
C20 H20 0.9300 . ?
C22 C23 1.410(4) . ?
C23 C24 1.365(5) . ?
C23 H23 0.9300 . ?
C24 C25 1.392(5) . ?
C24 H24 0.9300 . ?
C25 C26 1.368(5) . ?
C25 H25 0.9300 . ?
C26 H26 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
O6 Cd1 O4 99.13(10) 1_455 2_645 ?
O6 Cd1 O3 124.30(9) 1_455 2_645 ?
O4 Cd1 O3 56.50(7) 2_645 2_645 ?
O6 Cd1 O1 79.98(9) 1_455 . ?
O4 Cd1 O1 151.53(8) 2_645 . ?
O3 Cd1 O1 100.30(7) 2_645 . ?
O6 Cd1 O9 138.41(9) 1_455 2_756 ?
O4 Cd1 O9 106.82(10) 2_645 2_756 ?
O3 Cd1 O9 97.22(8) 2_645 2_756 ?
O1 Cd1 O9 91.18(9) . 2_756 ?
O6 Cd1 O8 86.40(8) 1_455 2_756 ?
O4 Cd1 O8 109.33(8) 2_645 2_756 ?
O3 Cd1 O8 146.06(8) 2_645 2_756 ?
O1 Cd1 O8 99.04(7) . 2_756 ?
O9 Cd1 O8 54.71(7) 2_756 2_756 ?
O6 Cd1 C8 114.97(9) 1_455 2_645 ?
O4 Cd1 C8 28.30(7) 2_645 2_645 ?
O3 Cd1 C8 28.22(7) 2_645 2_645 ?
O1 Cd1 C8 127.18(7) . 2_645 ?
O9 Cd1 C8 102.78(8) 2_756 2_645 ?
O8 Cd1 C8 130.63(7) 2_756 2_645 ?
O6 Cd1 C16 112.25(9) 1_455 2_756 ?
O4 Cd1 C16 113.08(9) 2_645 2_756 ?
O3 Cd1 C16 123.25(8) 2_645 2_756 ?
O1 Cd1 C16 93.06(8) . 2_756 ?
O9 Cd1 C16 27.09(7) 2_756 2_756 ?
O8 Cd1 C16 27.86(7) 2_756 2_756 ?
C8 Cd1 C16 121.43(7) 2_645 2_756 ?
O7 Cd2 N2 175.75(8) 2_756 . ?
O7 Cd2 N1 94.51(8) 2_756 . ?
N2 Cd2 N1 83.39(8) . . ?
O7 Cd2 O8 87.84(7) 2_756 1_455 ?
N2 Cd2 O8 88.60(7) . 1_455 ?
N1 Cd2 O8 93.51(8) . 1_455 ?
O7 Cd2 O2 87.32(8) 2_756 . ?
N2 Cd2 O2 96.54(8) . . ?
N1 Cd2 O2 95.25(7) . . ?
O8 Cd2 O2 170.29(7) 1_455 . ?
O7 Cd2 O1 88.13(8) 2_756 . ?
N2 Cd2 O1 95.63(8) . . ?
N1 Cd2 O1 147.46(7) . . ?
O8 Cd2 O1 119.02(7) 1_455 . ?
O2 Cd2 O1 52.41(6) . . ?
C1 O1 Cd1 152.52(18) . . ?
C1 O1 Cd2 86.72(14) . . ?
Cd1 O1 Cd2 111.96(7) . . ?
C1 O2 Cd2 99.98(15) . . ?
C8 O3 Cd1 91.18(14) . 2_645 ?
C8 O4 Cd1 91.43(15) . 2_645 ?
C6 O5 C9 116.60(18) . . ?
C15 O6 Cd1 136.20(18) . 1_655 ?
C15 O7 Cd2 138.65(18) . 2_756 ?
C16 O8 Cd2 140.09(17) . 1_655 ?
C16 O8 Cd1 91.35(15) . 2_756 ?
Cd2 O8 Cd1 119.79(8) 1_655 2_756 ?
C16 O9 Cd1 92.28(16) . 2_756 ?
H10A O10 H10B 107.7 . . ?
C21 N1 C17 117.6(3) . . ?
C21 N1 Cd2 126.6(2) . . ?
C17 N1 Cd2 115.6(2) . . ?
C22 N2 C26 117.3(3) . . ?
C22 N2 Cd2 127.06(19) . . ?
C26 N2 Cd2 115.21(19) . . ?
C22 N3 C21 135.7(3) . . ?
C22 N3 H3A 112(3) . . ?
C21 N3 H3A 112(3) . . ?
O2 C1 O1 120.7(2) . . ?
O2 C1 C2 118.5(2) . . ?
O1 C1 C2 120.7(2) . . ?
C3 C2 C7 120.1(2) . . ?
C3 C2 C1 122.4(2) . . ?
C7 C2 C1 117.4(2) . . ?
C2 C3 C4 119.4(2) . . ?
C2 C3 H3 120.3 . . ?
C4 C3 H3 120.3 . . ?
C5 C4 C3 120.4(2) . . ?
C5 C4 C8 118.0(2) . . ?
C3 C4 C8 121.4(2) . . ?
C6 C5 C4 119.8(2) . . ?
C6 C5 H5 120.1 . . ?
C4 C5 H5 120.1 . . ?
C7 C6 C5 120.4(2) . . ?
C7 C6 O5 124.0(2) . . ?
C5 C6 O5 115.5(2) . . ?
C6 C7 C2 119.7(2) . . ?
C6 C7 H7 120.1 . . ?
C2 C7 H7 120.1 . . ?
O3 C8 O4 120.8(2) . . ?
O3 C8 C4 120.4(2) . . ?
O4 C8 C4 118.7(2) . . ?
O3 C8 Cd1 60.60(12) . 2_645 ?
O4 C8 Cd1 60.27(13) . 2_645 ?
C4 C8 Cd1 173.38(17) . 2_645 ?
C14 C9 C10 121.8(2) . . ?
C14 C9 O5 119.9(2) . . ?
C10 C9 O5 118.3(2) . . ?
C9 C10 C11 118.4(2) . . ?
C9 C10 C15 120.3(2) . . ?
C11 C10 C15 121.3(2) . . ?
C12 C11 C10 120.2(2) . . ?
C12 C11 C16 121.7(2) . . ?
C10 C11 C16 117.9(2) . . ?
C11 C12 C13 120.2(2) . . ?
C11 C12 H12 119.9 . . ?
C13 C12 H12 119.9 . . ?
C14 C13 C12 119.9(2) . . ?
C14 C13 H13 120.1 . . ?
C12 C13 H13 120.1 . . ?
C9 C14 C13 119.5(2) . . ?
C9 C14 H14 120.3 . . ?
C13 C14 H14 120.3 . . ?
O7 C15 O6 128.7(2) . . ?
O7 C15 C10 116.7(2) . . ?
O6 C15 C10 114.6(2) . . ?
O9 C16 O8 120.6(2) . . ?
O9 C16 C11 119.1(2) . . ?
O8 C16 C11 120.1(2) . . ?
O9 C16 Cd1 60.62(14) . 2_756 ?
O8 C16 Cd1 60.80(13) . 2_756 ?
C11 C16 Cd1 166.15(17) . 2_756 ?
N1 C17 C18 124.3(3) . . ?
N1 C17 H17 117.9 . . ?
C18 C17 H17 117.9 . . ?
C17 C18 C19 117.9(3) . . ?
C17 C18 H18 121.0 . . ?
C19 C18 H18 121.0 . . ?
C20 C19 C18 119.4(3) . . ?
C20 C19 H19 120.3 . . ?
C18 C19 H19 120.3 . . ?
C19 C20 C21 119.6(3) . . ?
C19 C20 H20 120.2 . . ?
C21 C20 H20 120.2 . . ?
N1 C21 N3 122.0(3) . . ?
N1 C21 C20 121.2(3) . . ?
N3 C21 C20 116.8(3) . . ?
N2 C22 N3 122.1(3) . . ?
N2 C22 C23 121.7(3) . . ?
N3 C22 C23 116.2(3) . . ?
C24 C23 C22 119.7(3) . . ?
C24 C23 H23 120.1 . . ?
C22 C23 H23 120.1 . . ?
C23 C24 C25 118.9(3) . . ?
C23 C24 H24 120.5 . . ?
C25 C24 H24 120.5 . . ?
C26 C25 C24 118.6(3) . . ?
C26 C25 H25 120.7 . . ?
C24 C25 H25 120.7 . . ?
N2 C26 C25 123.7(3) . . ?
N2 C26 H26 118.1 . . ?
C25 C26 H26 118.1 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O10 H10A O2 0.83 2.07 2.884(3) 166.8 1_455
N3 H3A O10 0.79(4) 2.25(4) 3.025(4) 167(4) 2_666

_refine_diff_density_max         0.464
_refine_diff_density_min         -0.814
_refine_diff_density_rms         0.075

####################################################################### 
# 
# 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_t_CCDC3
_database_code_depnum_ccdc_archive 'CCDC 1518238'
loop_
_audit_author_name
_audit_author_address
'Xiao-Li Chen'
;Yanan University
China
;
_audit_update_record             
;
2019-10-11 deposited with the CCDC.	2019-11-04 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C32 H34 Cd4 O29'
_chemical_formula_sum            'C32 H34 Cd4 O29'
_chemical_formula_weight         1332.19

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 '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                   10.7764(8)
_cell_length_b                   11.1622(8)
_cell_length_c                   17.2141(13)
_cell_angle_alpha                104.6810(10)
_cell_angle_beta                 99.1800(10)
_cell_angle_gamma                97.2130(10)
_cell_volume                     1947.3(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    9371
_cell_measurement_theta_min      2.48
_cell_measurement_theta_max      30.78

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.272
_exptl_crystal_F_000             1300
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.060
_exptl_absorpt_coefficient_mu    2.265
_shelx_estimated_absorpt_T_min   0.464
_shelx_estimated_absorpt_T_max   0.876
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.729
_exptl_absorpt_correction_T_max  0.873
_exptl_absorpt_process_details   ?
_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  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            10206
_diffrn_reflns_av_unetI/netI     0.0205
_diffrn_reflns_av_R_equivalents  0.0109
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.481
_diffrn_reflns_theta_max         25.499
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measured_fraction_theta_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_point_group_measured_fraction_full 0.986
_reflns_number_total             7142
_reflns_number_gt                6619
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0254P)²+3.8795P] 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         7142
_refine_ls_number_parameters     644
_refine_ls_number_restraints     20
_refine_ls_R_factor_all          0.0248
_refine_ls_R_factor_gt           0.0225
_refine_ls_wR_factor_ref         0.0571
_refine_ls_wR_factor_gt          0.0560
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_restrained_S_all      1.021
_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
Cd1 Cd 0.58301(2) 0.37282(2) 0.09687(2) 0.02230(6) Uani 1 1 d . . . . .
Cd2 Cd 0.48580(2) 0.13123(2) 0.26584(2) 0.02349(6) Uani 1 1 d . . . . .
Cd3 Cd 0.17182(2) -0.05359(2) 0.39375(2) 0.02087(6) Uani 1 1 d . . . . .
Cd4 Cd -0.24364(2) -0.26043(2) 0.26151(2) 0.02511(6) Uani 1 1 d . . . . .
O1 O 0.5818(2) 0.5603(2) 0.19395(13) 0.0246(5) Uani 1 1 d . . . . .
O2 O 0.5374(2) 0.7503(2) 0.22111(15) 0.0299(5) Uani 1 1 d . . . . .
O3 O 0.4466(2) 0.6200(3) 0.04278(14) 0.0409(6) Uani 1 1 d . . . . .
O4 O 0.2616(2) 0.5373(2) -0.03805(13) 0.0311(5) Uani 1 1 d . . . . .
O5 O 0.3892(2) 0.60581(19) 0.32474(12) 0.0248(5) Uani 1 1 d . . . . .
O6 O 0.3172(2) 0.13918(19) 0.32919(13) 0.0246(5) Uani 1 1 d . . . . .
O7 O 0.2418(2) 0.1541(2) 0.44260(14) 0.0301(5) Uani 1 1 d . . . . .
O8 O 0.3060(3) 0.5557(2) 0.65100(13) 0.0357(6) Uani 1 1 d . . . . .
O9 O 0.3915(2) 0.7304(2) 0.62522(13) 0.0292(5) Uani 1 1 d . . . . .
O10 O 0.3770(2) 0.2943(2) 0.06573(13) 0.0265(5) Uani 1 1 d . . . . .
O11 O 0.4109(2) 0.2372(2) 0.17977(14) 0.0306(5) Uani 1 1 d . . . . .
O12 O -0.0461(2) 0.1857(2) -0.11705(13) 0.0336(6) Uani 1 1 d . . . . .
O13 O -0.2165(2) 0.1364(2) -0.06665(14) 0.0331(5) Uani 1 1 d . . . . .
O14 O -0.0437(2) 0.0910(2) 0.21021(12) 0.0242(5) Uani 1 1 d . . . . .
O15 O -0.2262(2) -0.05039(19) 0.28446(14) 0.0252(5) Uani 1 1 d . . . . .
O16 O -0.0397(2) -0.0846(2) 0.33625(14) 0.0286(5) Uani 1 1 d . . . . .
O17 O -0.1612(3) 0.0507(2) 0.47290(14) 0.0413(7) Uani 1 1 d . . . . .
O18 O -0.0839(2) 0.2333(2) 0.56248(13) 0.0281(5) Uani 1 1 d . . . . .
O19 O 0.7252(2) 0.3442(2) 0.19667(14) 0.0319(5) Uani 1 1 d D . . . .
H19A H 0.721(4) 0.2652(12) 0.191(2) 0.038 Uiso 1 1 d D U . . .
H19B H 0.714(4) 0.382(3) 0.2441(12) 0.038 Uiso 1 1 d D U . . .
O20 O 0.6105(3) 0.1588(3) 0.03450(16) 0.0386(6) Uani 1 1 d D . . . .
H20A H 0.669(3) 0.157(4) 0.006(2) 0.046 Uiso 1 1 d D U . . .
H20B H 0.541(2) 0.131(4) -0.001(2) 0.046 Uiso 1 1 d D U . . .
O21 O 0.6531(2) 0.0947(2) 0.20203(15) 0.0304(5) Uani 1 1 d D . . . .
H21A H 0.625(4) 0.054(3) 0.1519(9) 0.036 Uiso 1 1 d D U . . .
H21B H 0.700(3) 0.057(3) 0.229(2) 0.036 Uiso 1 1 d D U . . .
O22 O 0.5679(2) 0.0200(2) 0.36755(17) 0.0375(6) Uani 1 1 d D . . . .
H22A H 0.613(4) 0.079(3) 0.4074(18) 0.045 Uiso 1 1 d D U . . .
H22B H 0.622(3) -0.028(3) 0.358(3) 0.045 Uiso 1 1 d D U . . .
O23 O 0.3907(2) -0.0692(2) 0.19872(14) 0.0297(5) Uani 1 1 d D . . . .
H23A H 0.435(3) -0.127(3) 0.201(2) 0.036 Uiso 1 1 d D U . . .
H23B H 0.336(3) -0.094(3) 0.1537(13) 0.036 Uiso 1 1 d D U . . .
O24 O 0.3783(6) -0.1222(5) 0.4075(3) 0.0347(8) Uiso 0.5 1 d . . P A 1
O24A O 0.3782(6) -0.0921(5) 0.4310(3) 0.0347(8) Uiso 0.5 1 d . . P A 2
O25 O 0.1888(2) -0.1499(3) 0.26768(14) 0.0371(6) Uani 1 1 d D . . . .
H25A H 0.135(3) -0.166(4) 0.2223(14) 0.044 Uiso 1 1 d D U . . .
H25B H 0.262(2) -0.124(4) 0.259(3) 0.044 Uiso 1 1 d D U . . .
O26 O -0.1730(3) -0.3014(3) 0.14438(17) 0.0469(7) Uani 1 1 d D . . . .
H26A H -0.101(2) -0.271(4) 0.137(3) 0.056 Uiso 1 1 d D U . . .
H26B H -0.187(4) -0.3758(19) 0.112(2) 0.056 Uiso 1 1 d D U . . .
O27 O -0.1295(3) -0.3716(2) 0.32630(17) 0.0412(6) Uani 1 1 d D . . . .
H27A H -0.071(3) -0.333(4) 0.3687(17) 0.049 Uiso 1 1 d D U . . .
H27B H -0.174(4) -0.423(3) 0.345(3) 0.049 Uiso 1 1 d D U . . .
O28 O -0.3372(3) -0.2154(3) 0.38411(17) 0.0504(7) Uani 1 1 d D . . . .
H28A H -0.265(2) -0.165(4) 0.402(3) 0.060 Uiso 1 1 d D U . . .
H28B H -0.326(5) -0.193(5) 0.4369(7) 0.060 Uiso 1 1 d D U . . .
O29 O 0.6142(3) 0.8696(3) 0.08549(18) 0.0519(7) Uani 1 1 d D . . . .
H29A H 0.632(5) 0.818(4) 0.114(3) 0.062 Uiso 1 1 d D U . . .
H29B H 0.652(4) 0.826(4) 0.051(2) 0.062 Uiso 1 1 d D U . . .
C1 C 0.5012(3) 0.6332(3) 0.19724(17) 0.0184(6) Uani 1 1 d . . . . .
C2 C 0.3605(3) 0.5839(3) 0.18178(17) 0.0176(6) Uani 1 1 d . . . . .
C3 C 0.2792(3) 0.5572(3) 0.10511(17) 0.0192(6) Uani 1 1 d . . . . .
C4 C 0.1493(3) 0.5205(3) 0.0969(2) 0.0258(7) Uani 1 1 d . . . . .
H4 H 0.096234 0.499610 0.045448 0.031 Uiso 1 1 calc R U . . .
C5 C 0.0976(3) 0.5145(3) 0.1650(2) 0.0296(7) Uani 1 1 d . . . . .
H5 H 0.009921 0.492035 0.159426 0.036 Uiso 1 1 calc R U . . .
C6 C 0.1764(3) 0.5421(3) 0.2409(2) 0.0262(7) Uani 1 1 d . . . . .
H6 H 0.141926 0.539641 0.286763 0.031 Uiso 1 1 calc R U . . .
C7 C 0.3069(3) 0.5733(3) 0.24844(17) 0.0191(6) Uani 1 1 d . . . . .
C8 C 0.3330(3) 0.5710(3) 0.03211(18) 0.0230(6) Uani 1 1 d . . . . .
C9 C 0.3615(3) 0.5376(3) 0.37988(17) 0.0190(6) Uani 1 1 d . . . . .
C10 C 0.3424(3) 0.4073(3) 0.35741(17) 0.0187(6) Uani 1 1 d . . . . .
H10 H 0.346199 0.362451 0.304613 0.022 Uiso 1 1 calc R U . . .
C11 C 0.3175(3) 0.3450(3) 0.41501(17) 0.0175(6) Uani 1 1 d . . . . .
C12 C 0.3132(3) 0.4135(3) 0.49371(17) 0.0191(6) Uani 1 1 d . . . . .
H12 H 0.292933 0.371373 0.531456 0.023 Uiso 1 1 calc R U . . .
C13 C 0.3387(3) 0.5439(3) 0.51681(17) 0.0193(6) Uani 1 1 d . . . . .
C14 C 0.3617(3) 0.6067(3) 0.45902(18) 0.0207(6) Uani 1 1 d . . . . .
H14 H 0.377079 0.694168 0.473334 0.025 Uiso 1 1 calc R U . . .
C15 C 0.2920(3) 0.2036(3) 0.39358(17) 0.0189(6) Uani 1 1 d . . . . .
C16 C 0.3447(3) 0.6148(3) 0.60470(18) 0.0219(6) Uani 1 1 d . . . . .
C17 C 0.3372(3) 0.2449(3) 0.11734(18) 0.0203(6) Uani 1 1 d . . . . .
C18 C 0.1963(3) 0.2003(3) 0.10322(17) 0.0184(6) Uani 1 1 d . . . . .
C19 C 0.1178(3) 0.2015(3) 0.03128(18) 0.0206(6) Uani 1 1 d . . . . .
H19 H 0.153870 0.227209 -0.008722 0.025 Uiso 1 1 calc R U . . .
C20 C -0.0135(3) 0.1651(3) 0.01800(17) 0.0198(6) Uani 1 1 d . . . . .
C21 C -0.0669(3) 0.1295(3) 0.07934(18) 0.0215(6) Uani 1 1 d . . . . .
H21 H -0.154740 0.105648 0.072052 0.026 Uiso 1 1 calc R U . . .
C22 C 0.0125(3) 0.1300(3) 0.15093(17) 0.0199(6) Uani 1 1 d . . . . .
C23 C 0.1430(3) 0.1624(3) 0.16336(18) 0.0205(6) Uani 1 1 d . . . . .
H23 H 0.194693 0.159026 0.211199 0.025 Uiso 1 1 calc R U . . .
C24 C -0.0980(3) 0.1630(3) -0.06165(18) 0.0226(6) Uani 1 1 d . . . . .
C25 C -0.0324(3) 0.1784(3) 0.28489(17) 0.0186(6) Uani 1 1 d . . . . .
C26 C -0.0677(3) 0.1287(3) 0.34653(17) 0.0164(6) Uani 1 1 d . . . . .
C27 C -0.0634(3) 0.2104(3) 0.42356(17) 0.0185(6) Uani 1 1 d . . . . .
C28 C -0.0227(3) 0.3382(3) 0.43775(19) 0.0254(7) Uani 1 1 d . . . . .
H28 H -0.017406 0.392654 0.489424 0.030 Uiso 1 1 calc R U . . .
C29 C 0.0101(3) 0.3851(3) 0.3755(2) 0.0273(7) Uani 1 1 d . . . . .
H29 H 0.036658 0.471161 0.385508 0.033 Uiso 1 1 calc R U . . .
C30 C 0.0038(3) 0.3060(3) 0.29856(19) 0.0239(6) Uani 1 1 d . . . . .
H30 H 0.023684 0.338332 0.256450 0.029 Uiso 1 1 calc R U . . .
C31 C -0.1126(3) -0.0105(3) 0.32313(17) 0.0190(6) Uani 1 1 d . . . . .
C32 C -0.1044(3) 0.1617(3) 0.49074(18) 0.0221(6) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cd1 O10 2.208(2) . ?
Cd1 O19 2.227(2) . ?
Cd1 O1 2.327(2) . ?
Cd1 O4 2.339(2) 2_665 ?
Cd1 O3 2.397(2) 2_665 ?
Cd1 O20 2.434(3) . ?
Cd1 C8 2.710(3) 2_665 ?
Cd2 O9 2.209(2) 2_666 ?
Cd2 O11 2.234(2) . ?
Cd2 O6 2.263(2) . ?
Cd2 O23 2.264(2) . ?
Cd2 O21 2.283(2) . ?
Cd2 O22 2.505(3) . ?
Cd3 O25 2.212(2) . ?
Cd3 O7 2.241(2) . ?
Cd3 O16 2.281(2) . ?
Cd3 O17 2.309(2) 2_556 ?
Cd3 O24A 2.338(6) . ?
Cd3 O24 2.438(6) . ?
Cd3 O18 2.450(2) 2_556 ?
Cd3 C32 2.719(3) 2_556 ?
Cd4 O27 2.223(3) . ?
Cd4 O26 2.228(3) . ?
Cd4 O15 2.255(2) . ?
Cd4 O2 2.378(2) 1_445 ?
Cd4 O28 2.448(3) . ?
Cd4 O1 2.465(2) 1_445 ?
O1 C1 1.261(4) . ?
O2 C1 1.257(4) . ?
O3 C8 1.242(4) . ?
O4 C8 1.262(4) . ?
O5 C7 1.396(4) . ?
O5 C9 1.403(3) . ?
O6 C15 1.249(4) . ?
O7 C15 1.271(4) . ?
O8 C16 1.244(4) . ?
O9 C16 1.261(4) . ?
O10 C17 1.260(4) . ?
O11 C17 1.259(4) . ?
O12 C24 1.243(4) . ?
O13 C24 1.258(4) . ?
O14 C25 1.380(4) . ?
O14 C22 1.398(3) . ?
O15 C31 1.262(4) . ?
O16 C31 1.248(4) . ?
O17 C32 1.249(4) . ?
O18 C32 1.257(4) . ?
O19 H19A 0.858(10) . ?
O19 H19B 0.856(10) . ?
O20 H20A 0.858(10) . ?
O20 H20B 0.856(10) . ?
O21 H21A 0.851(10) . ?
O21 H21B 0.855(10) . ?
O22 H22A 0.853(10) . ?
O22 H22B 0.850(10) . ?
O23 H23A 0.855(10) . ?
O23 H23B 0.856(10) . ?
O25 H25A 0.856(10) . ?
O25 H25B 0.854(10) . ?
O26 H26A 0.854(10) . ?
O26 H26B 0.854(10) . ?
O27 H27A 0.859(10) . ?
O27 H27B 0.857(10) . ?
O28 H28A 0.861(10) . ?
O28 H28B 0.863(10) . ?
O29 H29A 0.864(10) . ?
O29 H29B 0.859(10) . ?
C1 C2 1.503(4) . ?
C2 C7 1.388(4) . ?
C2 C3 1.402(4) . ?
C3 C4 1.382(4) . ?
C3 C8 1.499(4) . ?
C4 C5 1.389(5) . ?
C4 H4 0.9300 . ?
C5 C6 1.377(5) . ?
C5 H5 0.9300 . ?
C6 C7 1.383(4) . ?
C6 H6 0.9300 . ?
C9 C14 1.384(4) . ?
C9 C10 1.386(4) . ?
C10 C11 1.388(4) . ?
C10 H10 0.9300 . ?
C11 C12 1.388(4) . ?
C11 C15 1.505(4) . ?
C12 C13 1.388(4) . ?
C12 H12 0.9300 . ?
C13 C14 1.390(4) . ?
C13 C16 1.506(4) . ?
C14 H14 0.9300 . ?
C17 C18 1.499(4) . ?
C18 C19 1.388(4) . ?
C18 C23 1.390(4) . ?
C19 C20 1.388(4) . ?
C19 H19 0.9300 . ?
C20 C21 1.397(4) . ?
C20 C24 1.513(4) . ?
C21 C22 1.381(4) . ?
C21 H21 0.9300 . ?
C22 C23 1.375(4) . ?
C23 H23 0.9300 . ?
C25 C30 1.377(4) . ?
C25 C26 1.397(4) . ?
C26 C27 1.396(4) . ?
C26 C31 1.498(4) . ?
C27 C28 1.386(4) . ?
C27 C32 1.500(4) . ?
C28 C29 1.381(4) . ?
C28 H28 0.9300 . ?
C29 C30 1.379(4) . ?
C29 H29 0.9300 . ?
C30 H30 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O10 Cd1 O19 125.90(9) . . ?
O10 Cd1 O1 99.77(8) . . ?
O19 Cd1 O1 83.36(8) . . ?
O10 Cd1 O4 138.92(8) . 2_665 ?
O19 Cd1 O4 93.87(9) . 2_665 ?
O1 Cd1 O4 94.11(8) . 2_665 ?
O10 Cd1 O3 84.43(8) . 2_665 ?
O19 Cd1 O3 142.35(9) . 2_665 ?
O1 Cd1 O3 115.95(9) . 2_665 ?
O4 Cd1 O3 54.88(8) 2_665 2_665 ?
O10 Cd1 O20 85.07(9) . . ?
O19 Cd1 O20 79.62(9) . . ?
O1 Cd1 O20 161.75(8) . . ?
O4 Cd1 O20 93.58(9) 2_665 . ?
O3 Cd1 O20 81.90(10) 2_665 . ?
O10 Cd1 C8 111.68(9) . 2_665 ?
O19 Cd1 C8 118.39(9) . 2_665 ?
O1 Cd1 C8 108.32(8) . 2_665 ?
O4 Cd1 C8 27.71(9) 2_665 2_665 ?
O3 Cd1 C8 27.27(9) 2_665 2_665 ?
O20 Cd1 C8 85.75(9) . 2_665 ?
O9 Cd2 O11 107.54(8) 2_666 . ?
O9 Cd2 O6 90.44(8) 2_666 . ?
O11 Cd2 O6 93.94(8) . . ?
O9 Cd2 O23 150.23(8) 2_666 . ?
O11 Cd2 O23 102.17(9) . . ?
O6 Cd2 O23 85.62(8) . . ?
O9 Cd2 O21 93.08(9) 2_666 . ?
O11 Cd2 O21 91.79(9) . . ?
O6 Cd2 O21 172.05(8) . . ?
O23 Cd2 O21 87.79(9) . . ?
O9 Cd2 O22 70.57(9) 2_666 . ?
O11 Cd2 O22 177.42(9) . . ?
O6 Cd2 O22 84.37(8) . . ?
O23 Cd2 O22 79.68(9) . . ?
O21 Cd2 O22 90.08(9) . . ?
O25 Cd3 O7 118.83(9) . . ?
O25 Cd3 O16 83.34(9) . . ?
O7 Cd3 O16 107.98(8) . . ?
O25 Cd3 O17 152.20(10) . 2_556 ?
O7 Cd3 O17 86.31(8) . 2_556 ?
O16 Cd3 O17 100.86(10) . 2_556 ?
O25 Cd3 O24A 84.70(15) . . ?
O7 Cd3 O24A 90.52(15) . . ?
O16 Cd3 O24A 161.18(15) . . ?
O17 Cd3 O24A 83.32(16) 2_556 . ?
O25 Cd3 O24 74.52(15) . . ?
O7 Cd3 O24 98.18(15) . . ?
O16 Cd3 O24 151.69(14) . . ?
O17 Cd3 O24 91.24(15) 2_556 . ?
O25 Cd3 O18 100.44(9) . 2_556 ?
O7 Cd3 O18 140.62(7) . 2_556 ?
O16 Cd3 O18 77.81(8) . 2_556 ?
O17 Cd3 O18 54.70(8) 2_556 2_556 ?
O24 Cd3 O18 88.92(15) . 2_556 ?
O25 Cd3 C32 127.40(10) . 2_556 ?
O7 Cd3 C32 113.20(9) . 2_556 ?
O16 Cd3 C32 88.07(9) . 2_556 ?
O17 Cd3 C32 27.24(9) 2_556 2_556 ?
O24A Cd3 C32 87.70(16) . 2_556 ?
O24 Cd3 C32 91.49(15) . 2_556 ?
O18 Cd3 C32 27.53(8) 2_556 2_556 ?
O27 Cd4 O26 99.30(12) . . ?
O27 Cd4 O15 129.96(9) . . ?
O26 Cd4 O15 97.82(10) . . ?
O27 Cd4 O2 137.66(9) . 1_445 ?
O26 Cd4 O2 104.09(10) . 1_445 ?
O15 Cd4 O2 81.14(7) . 1_445 ?
O27 Cd4 O28 84.29(11) . . ?
O26 Cd4 O28 175.62(11) . . ?
O15 Cd4 O28 81.62(9) . . ?
O2 Cd4 O28 71.53(10) 1_445 . ?
O27 Cd4 O1 93.64(8) . 1_445 ?
O26 Cd4 O1 86.97(8) . 1_445 ?
O15 Cd4 O1 133.99(7) . 1_445 ?
O2 Cd4 O1 53.58(7) 1_445 1_445 ?
O28 Cd4 O1 90.31(9) . 1_445 ?
C1 O1 Cd1 130.26(19) . . ?
C1 O1 Cd4 90.71(17) . 1_665 ?
Cd1 O1 Cd4 129.55(9) . 1_665 ?
C1 O2 Cd4 94.83(18) . 1_665 ?
C8 O3 Cd1 90.55(18) . 2_665 ?
C8 O4 Cd1 92.76(18) . 2_665 ?
C7 O5 C9 117.3(2) . . ?
C15 O6 Cd2 137.3(2) . . ?
C15 O7 Cd3 114.37(18) . . ?
C16 O9 Cd2 136.9(2) . 2_666 ?
C17 O10 Cd1 114.60(19) . . ?
C17 O11 Cd2 152.3(2) . . ?
C25 O14 C22 117.4(2) . . ?
C31 O15 Cd4 102.80(18) . . ?
C31 O16 Cd3 132.2(2) . . ?
C32 O17 Cd3 94.99(18) . 2_556 ?
C32 O18 Cd3 88.21(18) . 2_556 ?
Cd1 O19 H19A 109(3) . . ?
Cd1 O19 H19B 112(3) . . ?
H19A O19 H19B 111(4) . . ?
Cd1 O20 H20A 112(3) . . ?
Cd1 O20 H20B 101(3) . . ?
H20A O20 H20B 104(4) . . ?
Cd2 O21 H21A 110(3) . . ?
Cd2 O21 H21B 107(3) . . ?
H21A O21 H21B 114(4) . . ?
Cd2 O22 H22A 103(3) . . ?
Cd2 O22 H22B 121(3) . . ?
H22A O22 H22B 101(4) . . ?
Cd2 O23 H23A 117(3) . . ?
Cd2 O23 H23B 127(3) . . ?
H23A O23 H23B 108(4) . . ?
Cd3 O25 H25A 130(3) . . ?
Cd3 O25 H25B 111(3) . . ?
H25A O25 H25B 106(4) . . ?
Cd4 O26 H26A 127(3) . . ?
Cd4 O26 H26B 121(3) . . ?
H26A O26 H26B 102(4) . . ?
Cd4 O27 H27A 120(3) . . ?
Cd4 O27 H27B 114(3) . . ?
H27A O27 H27B 102(4) . . ?
Cd4 O28 H28A 79(4) . . ?
Cd4 O28 H28B 148(3) . . ?
H28A O28 H28B 73(4) . . ?
H29A O29 H29B 85(4) . . ?
O2 C1 O1 120.4(3) . . ?
O2 C1 C2 117.8(3) . . ?
O1 C1 C2 121.5(3) . . ?
C7 C2 C3 118.3(3) . . ?
C7 C2 C1 117.9(3) . . ?
C3 C2 C1 123.6(3) . . ?
C4 C3 C2 120.3(3) . . ?
C4 C3 C8 119.9(3) . . ?
C2 C3 C8 119.9(3) . . ?
C3 C4 C5 120.3(3) . . ?
C3 C4 H4 119.9 . . ?
C5 C4 H4 119.9 . . ?
C6 C5 C4 120.0(3) . . ?
C6 C5 H5 120.0 . . ?
C4 C5 H5 120.0 . . ?
C5 C6 C7 119.7(3) . . ?
C5 C6 H6 120.2 . . ?
C7 C6 H6 120.2 . . ?
C6 C7 C2 121.4(3) . . ?
C6 C7 O5 121.2(3) . . ?
C2 C7 O5 117.2(3) . . ?
O3 C8 O4 121.4(3) . . ?
O3 C8 C3 118.8(3) . . ?
O4 C8 C3 119.8(3) . . ?
O3 C8 Cd1 62.19(16) . 2_665 ?
O4 C8 Cd1 59.53(16) . 2_665 ?
C3 C8 Cd1 171.8(2) . 2_665 ?
C14 C9 C10 121.6(3) . . ?
C14 C9 O5 116.8(3) . . ?
C10 C9 O5 121.4(3) . . ?
C9 C10 C11 118.9(3) . . ?
C9 C10 H10 120.5 . . ?
C11 C10 H10 120.5 . . ?
C12 C11 C10 119.8(3) . . ?
C12 C11 C15 118.8(2) . . ?
C10 C11 C15 121.4(3) . . ?
C13 C12 C11 120.9(3) . . ?
C13 C12 H12 119.6 . . ?
C11 C12 H12 119.6 . . ?
C12 C13 C14 119.5(3) . . ?
C12 C13 C16 119.3(3) . . ?
C14 C13 C16 121.2(3) . . ?
C9 C14 C13 119.2(3) . . ?
C9 C14 H14 120.4 . . ?
C13 C14 H14 120.4 . . ?
O6 C15 O7 122.3(3) . . ?
O6 C15 C11 120.5(3) . . ?
O7 C15 C11 117.2(3) . . ?
O8 C16 O9 125.5(3) . . ?
O8 C16 C13 118.3(3) . . ?
O9 C16 C13 116.1(3) . . ?
O11 C17 O10 122.1(3) . . ?
O11 C17 C18 120.9(3) . . ?
O10 C17 C18 116.9(3) . . ?
C19 C18 C23 119.7(3) . . ?
C19 C18 C17 120.0(3) . . ?
C23 C18 C17 120.2(3) . . ?
C18 C19 C20 121.1(3) . . ?
C18 C19 H19 119.4 . . ?
C20 C19 H19 119.4 . . ?
C19 C20 C21 118.9(3) . . ?
C19 C20 C24 120.8(3) . . ?
C21 C20 C24 120.3(3) . . ?
C22 C21 C20 119.2(3) . . ?
C22 C21 H21 120.4 . . ?
C20 C21 H21 120.4 . . ?
C23 C22 C21 122.1(3) . . ?
C23 C22 O14 120.1(3) . . ?
C21 C22 O14 117.7(3) . . ?
C22 C23 C18 118.9(3) . . ?
C22 C23 H23 120.6 . . ?
C18 C23 H23 120.6 . . ?
O12 C24 O13 125.1(3) . . ?
O12 C24 C20 118.2(3) . . ?
O13 C24 C20 116.7(3) . . ?
C30 C25 O14 124.0(3) . . ?
C30 C25 C26 121.1(3) . . ?
O14 C25 C26 114.8(2) . . ?
C27 C26 C25 119.0(3) . . ?
C27 C26 C31 124.6(2) . . ?
C25 C26 C31 116.4(2) . . ?
C28 C27 C26 119.6(3) . . ?
C28 C27 C32 119.6(3) . . ?
C26 C27 C32 120.8(3) . . ?
C29 C28 C27 120.3(3) . . ?
C29 C28 H28 119.9 . . ?
C27 C28 H28 119.9 . . ?
C30 C29 C28 120.8(3) . . ?
C30 C29 H29 119.6 . . ?
C28 C29 H29 119.6 . . ?
C25 C30 C29 119.2(3) . . ?
C25 C30 H30 120.4 . . ?
C29 C30 H30 120.4 . . ?
O16 C31 O15 121.1(3) . . ?
O16 C31 C26 122.0(3) . . ?
O15 C31 C26 116.7(3) . . ?
O17 C32 O18 121.8(3) . . ?
O17 C32 C27 118.4(3) . . ?
O18 C32 C27 119.8(3) . . ?
O17 C32 Cd3 57.76(15) . 2_556 ?
O18 C32 Cd3 64.26(16) . 2_556 ?
C27 C32 Cd3 174.8(2) . 2_556 ?

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
Cd4 O2 C1 O1 -7.4(3) 1_665 . . . ?
Cd4 O2 C1 C2 166.2(2) 1_665 . . . ?
Cd1 O1 C1 O2 -140.6(2) . . . . ?
Cd4 O1 C1 O2 7.1(3) 1_665 . . . ?
Cd1 O1 C1 C2 46.1(4) . . . . ?
Cd4 O1 C1 C2 -166.3(2) 1_665 . . . ?
O2 C1 C2 C7 -82.8(3) . . . . ?
O1 C1 C2 C7 90.8(3) . . . . ?
O2 C1 C2 C3 92.3(4) . . . . ?
O1 C1 C2 C3 -94.2(4) . . . . ?
C7 C2 C3 C4 -0.4(4) . . . . ?
C1 C2 C3 C4 -175.5(3) . . . . ?
C7 C2 C3 C8 178.3(3) . . . . ?
C1 C2 C3 C8 3.3(4) . . . . ?
C2 C3 C4 C5 2.6(5) . . . . ?
C8 C3 C4 C5 -176.2(3) . . . . ?
C3 C4 C5 C6 -1.8(5) . . . . ?
C4 C5 C6 C7 -1.1(5) . . . . ?
C5 C6 C7 C2 3.3(5) . . . . ?
C5 C6 C7 O5 177.8(3) . . . . ?
C3 C2 C7 C6 -2.5(4) . . . . ?
C1 C2 C7 C6 172.8(3) . . . . ?
C3 C2 C7 O5 -177.2(2) . . . . ?
C1 C2 C7 O5 -1.9(4) . . . . ?
C9 O5 C7 C6 39.3(4) . . . . ?
C9 O5 C7 C2 -146.0(3) . . . . ?
Cd1 O3 C8 O4 6.7(3) 2_665 . . . ?
Cd1 O3 C8 C3 -170.8(2) 2_665 . . . ?
Cd1 O4 C8 O3 -6.8(3) 2_665 . . . ?
Cd1 O4 C8 C3 170.6(2) 2_665 . . . ?
C4 C3 C8 O3 170.5(3) . . . . ?
C2 C3 C8 O3 -8.3(4) . . . . ?
C4 C3 C8 O4 -7.0(4) . . . . ?
C2 C3 C8 O4 174.2(3) . . . . ?
C7 O5 C9 C14 -131.3(3) . . . . ?
C7 O5 C9 C10 52.5(4) . . . . ?
C14 C9 C10 C11 2.8(4) . . . . ?
O5 C9 C10 C11 178.8(3) . . . . ?
C9 C10 C11 C12 -0.5(4) . . . . ?
C9 C10 C11 C15 178.1(3) . . . . ?
C10 C11 C12 C13 -2.7(4) . . . . ?
C15 C11 C12 C13 178.6(3) . . . . ?
C11 C12 C13 C14 3.7(4) . . . . ?
C11 C12 C13 C16 -174.5(3) . . . . ?
C10 C9 C14 C13 -1.9(5) . . . . ?
O5 C9 C14 C13 -178.1(3) . . . . ?
C12 C13 C14 C9 -1.4(4) . . . . ?
C16 C13 C14 C9 176.8(3) . . . . ?
Cd2 O6 C15 O7 -130.8(3) . . . . ?
Cd2 O6 C15 C11 50.8(4) . . . . ?
Cd3 O7 C15 O6 -10.1(4) . . . . ?
Cd3 O7 C15 C11 168.33(19) . . . . ?
C12 C11 C15 O6 -167.1(3) . . . . ?
C10 C11 C15 O6 14.3(4) . . . . ?
C12 C11 C15 O7 14.5(4) . . . . ?
C10 C11 C15 O7 -164.2(3) . . . . ?
Cd2 O9 C16 O8 35.9(5) 2_666 . . . ?
Cd2 O9 C16 C13 -142.7(2) 2_666 . . . ?
C12 C13 C16 O8 -11.7(4) . . . . ?
C14 C13 C16 O8 170.1(3) . . . . ?
C12 C13 C16 O9 167.0(3) . . . . ?
C14 C13 C16 O9 -11.2(4) . . . . ?
Cd2 O11 C17 O10 -132.5(4) . . . . ?
Cd2 O11 C17 C18 50.2(6) . . . . ?
Cd1 O10 C17 O11 -2.6(4) . . . . ?
Cd1 O10 C17 C18 174.74(19) . . . . ?
O11 C17 C18 C19 -175.5(3) . . . . ?
O10 C17 C18 C19 7.1(4) . . . . ?
O11 C17 C18 C23 7.1(4) . . . . ?
O10 C17 C18 C23 -170.3(3) . . . . ?
C23 C18 C19 C20 -0.2(4) . . . . ?
C17 C18 C19 C20 -177.6(3) . . . . ?
C18 C19 C20 C21 1.5(5) . . . . ?
C18 C19 C20 C24 -178.2(3) . . . . ?
C19 C20 C21 C22 -0.8(4) . . . . ?
C24 C20 C21 C22 178.9(3) . . . . ?
C20 C21 C22 C23 -1.2(5) . . . . ?
C20 C21 C22 O14 -178.5(3) . . . . ?
C25 O14 C22 C23 65.9(4) . . . . ?
C25 O14 C22 C21 -116.8(3) . . . . ?
C21 C22 C23 C18 2.5(5) . . . . ?
O14 C22 C23 C18 179.7(3) . . . . ?
C19 C18 C23 C22 -1.8(4) . . . . ?
C17 C18 C23 C22 175.7(3) . . . . ?
C19 C20 C24 O12 5.3(4) . . . . ?
C21 C20 C24 O12 -174.4(3) . . . . ?
C19 C20 C24 O13 -175.7(3) . . . . ?
C21 C20 C24 O13 4.7(4) . . . . ?
C22 O14 C25 C30 15.4(4) . . . . ?
C22 O14 C25 C26 -168.0(3) . . . . ?
C30 C25 C26 C27 -1.3(4) . . . . ?
O14 C25 C26 C27 -178.0(3) . . . . ?
C30 C25 C26 C31 176.5(3) . . . . ?
O14 C25 C26 C31 -0.2(4) . . . . ?
C25 C26 C27 C28 -0.9(4) . . . . ?
C31 C26 C27 C28 -178.5(3) . . . . ?
C25 C26 C27 C32 178.0(3) . . . . ?
C31 C26 C27 C32 0.4(4) . . . . ?
C26 C27 C28 C29 1.8(5) . . . . ?
C32 C27 C28 C29 -177.1(3) . . . . ?
C27 C28 C29 C30 -0.5(5) . . . . ?
O14 C25 C30 C29 179.0(3) . . . . ?
C26 C25 C30 C29 2.6(5) . . . . ?
C28 C29 C30 C25 -1.8(5) . . . . ?
Cd3 O16 C31 O15 174.8(2) . . . . ?
Cd3 O16 C31 C26 -0.5(4) . . . . ?
Cd4 O15 C31 O16 3.0(3) . . . . ?
Cd4 O15 C31 C26 178.47(19) . . . . ?
C27 C26 C31 O16 -86.3(4) . . . . ?
C25 C26 C31 O16 96.1(3) . . . . ?
C27 C26 C31 O15 98.2(3) . . . . ?
C25 C26 C31 O15 -79.4(3) . . . . ?
Cd3 O17 C32 O18 -5.7(3) 2_556 . . . ?
Cd3 O17 C32 C27 176.0(2) 2_556 . . . ?
Cd3 O18 C32 O17 5.4(3) 2_556 . . . ?
Cd3 O18 C32 C27 -176.3(3) 2_556 . . . ?
C28 C27 C32 O17 167.7(3) . . . . ?
C26 C27 C32 O17 -11.2(5) . . . . ?
C28 C27 C32 O18 -10.7(5) . . . . ?
C26 C27 C32 O18 170.4(3) . . . . ?

_refine_diff_density_max         2.515
_refine_diff_density_min         -1.373
_refine_diff_density_rms         0.082

