# Electronic Supplementary Material (ESI) for Dalton Transactions.
# 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_1
_database_code_depnum_ccdc_archive 'CCDC 1952530'
loop_
_audit_author_name
_audit_author_address
'Xiang Pan'
;The Cambridge Crystallographic Data Centre
China
;
_audit_update_record             
;
2019-09-10 deposited with the CCDC.	2019-11-28 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         ?
_chemical_formula_sum            'C38 H26 Cd N8 O14'
_chemical_formula_weight         931.07

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
C C 0.0033 0.0016 '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                   9.8262(6)
_cell_length_b                   20.0896(13)
_cell_length_c                   19.7239(12)
_cell_angle_alpha                90
_cell_angle_beta                 98.1590(10)
_cell_angle_gamma                90
_cell_volume                     3854.2(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    296
_cell_measurement_reflns_used    3070
_cell_measurement_theta_min      1.454
_cell_measurement_theta_max      25.052

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.605
_exptl_crystal_F_000             1880
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.110
_exptl_absorpt_coefficient_mu    0.648
_shelx_estimated_absorpt_T_min   0.909
_shelx_estimated_absorpt_T_max   0.932
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_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  'sealed tube'
_diffrn_measurement_method       graphite
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            21899
_diffrn_reflns_av_unetI/netI     0.0617
_diffrn_reflns_av_R_equivalents  0.0595
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         1.454
_diffrn_reflns_theta_max         25.052
_diffrn_reflns_theta_full        25.052
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             6819
_reflns_number_gt                4653
_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)+(0.0495P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6819
_refine_ls_number_parameters     540
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0763
_refine_ls_R_factor_gt           0.0415
_refine_ls_wR_factor_ref         0.1032
_refine_ls_wR_factor_gt          0.0895
_refine_ls_goodness_of_fit_ref   0.993
_refine_ls_restrained_S_all      0.993
_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
Cd1 Cd 0.75848(3) -0.01520(2) 0.01148(2) 0.03748(11) Uani 1 1 d . . . . .
O1 O 0.6005(3) 0.01568(14) 0.08126(13) 0.0430(7) Uani 1 1 d . . . . .
N1 N 0.7763(3) -0.11841(17) 0.06666(17) 0.0420(8) Uani 1 1 d . . . . .
C1 C 0.5326(4) 0.0685(2) 0.07811(18) 0.0368(9) Uani 1 1 d . . . . .
O2 O 0.4048(3) 0.07318(14) 0.06107(14) 0.0474(7) Uani 1 1 d . . . . .
N2 N 0.7337(3) -0.91143(16) -0.04303(15) 0.0365(8) Uani 1 1 d . . . . .
C2 C 0.6082(4) 0.1331(2) 0.09493(18) 0.0371(9) Uani 1 1 d . . . . .
O3 O 0.9254(3) 0.00443(14) 0.10459(14) 0.0467(7) Uani 1 1 d . . . . .
C3 C 0.5454(4) 0.1931(2) 0.0775(2) 0.0459(11) Uani 1 1 d . . . . .
H3A H 0.4526 0.1943 0.0598 0.055 Uiso 1 1 calc R U . . .
N3 N 0.9642(5) 0.1899(3) 0.1574(3) 0.0907(17) Uani 1 1 d . . . . .
O4 O 1.0838(3) 0.05595(14) 0.05403(13) 0.0426(7) Uani 1 1 d . . . . .
C4 C 0.6197(4) 0.2514(2) 0.0863(2) 0.0445(10) Uani 1 1 d . . . . .
N4 N 0.5499(5) 0.3149(2) 0.0694(2) 0.0687(12) Uani 1 1 d . . . . .
N5 N 1.4880(5) 0.0678(4) 0.2495(2) 0.094(2) Uani 1 1 d . . . . .
O5 O 0.4289(5) 0.3129(2) 0.0488(3) 0.163(3) Uani 1 1 d . . . . .
C5 C 0.7564(4) 0.2525(2) 0.1099(2) 0.0500(11) Uani 1 1 d . . . . .
H5A H 0.8070 0.2918 0.1126 0.060 Uiso 1 1 calc R U . . .
N6 N 1.2674(7) -0.1505(3) 0.2553(2) 0.0910(18) Uani 1 1 d . . . . .
O6 O 0.6138(4) 0.36616(18) 0.08012(18) 0.0798(11) Uani 1 1 d . . . . .
C6 C 0.8162(4) 0.1919(3) 0.1296(2) 0.0527(12) Uani 1 1 d . . . . .
N7 N 0.8263(3) -0.36437(17) 0.12527(17) 0.0457(9) Uani 1 1 d . . . . .
H7A H 0.9056 -0.3730 0.1138 0.055 Uiso 1 1 calc R U . . .
C7 C 0.7458(4) 0.1329(2) 0.1229(2) 0.0447(11) Uani 1 1 d . . . . .
H7B H 0.7897 0.0932 0.1370 0.054 Uiso 1 1 calc R U . . .
O7 O 1.0075(4) 0.1426(2) 0.1900(2) 0.1108(18) Uani 1 1 d . . . . .
N8 N 0.6840(3) -0.66243(17) -0.09016(16) 0.0433(8) Uani 1 1 d . . . . .
H8A H 0.6112 -0.6498 -0.0742 0.052 Uiso 1 1 calc R U . . .
O8 O 1.0343(5) 0.2358(3) 0.1465(4) 0.175(3) Uani 1 1 d . . . . .
C8 C 1.0451(4) 0.0241(2) 0.1020(2) 0.0366(9) Uani 1 1 d . . . . .
C9 C 1.1534(4) 0.0051(2) 0.16095(19) 0.0392(10) Uani 1 1 d . . . . .
O9 O 1.1564(7) -0.1802(3) 0.2494(2) 0.1206(19) Uani 1 1 d . . . . .
C10 C 1.1501(5) -0.0576(2) 0.1888(2) 0.0520(12) Uani 1 1 d . . . . .
H10A H 1.0738 -0.0850 0.1777 0.062 Uiso 1 1 calc R U . . .
O10 O 1.3777(6) -0.1750(3) 0.2757(2) 0.133(2) Uani 1 1 d . . . . .
O11 O 1.5935(4) 0.0422(3) 0.2800(2) 0.140(2) Uani 1 1 d . . . . .
C11 C 1.2622(6) -0.0791(3) 0.2335(2) 0.0637(14) Uani 1 1 d . . . . .
C12 C 1.3731(6) -0.0402(3) 0.2550(2) 0.0738(17) Uani 1 1 d . . . . .
H12A H 1.4476 -0.0561 0.2849 0.089 Uiso 1 1 calc R U . . .
O12 O 1.4752(5) 0.1264(3) 0.2347(2) 0.1065(19) Uani 1 1 d . . . . .
O13 O 0.9125(3) -0.64996(16) -0.08669(17) 0.0630(9) Uani 1 1 d . . . . .
C13 C 1.3699(5) 0.0239(3) 0.2302(2) 0.0590(14) Uani 1 1 d . . . . .
O14 O 0.6035(3) -0.39282(17) 0.11390(16) 0.0645(9) Uani 1 1 d . . . . .
C14 C 1.2637(4) 0.0466(2) 0.18169(19) 0.0482(11) Uani 1 1 d . . . . .
H14A H 1.2667 0.0892 0.1634 0.058 Uiso 1 1 calc R U . . .
C15 C 0.7763(4) -0.1236(2) 0.1340(2) 0.0474(11) Uani 1 1 d . . . . .
H15A H 0.7672 -0.0852 0.1593 0.057 Uiso 1 1 calc R U . . .
C16 C 0.7894(4) -0.1839(2) 0.1674(2) 0.0449(10) Uani 1 1 d . . . . .
H16A H 0.7918 -0.1856 0.2147 0.054 Uiso 1 1 calc R U . . .
C17 C 0.7991(4) -0.2419(2) 0.1308(2) 0.0383(10) Uani 1 1 d . . . . .
C18 C 0.8004(4) -0.2359(2) 0.0616(2) 0.0411(10) Uani 1 1 d . . . . .
H18A H 0.8086 -0.2736 0.0350 0.049 Uiso 1 1 calc R U . . .
C19 C 0.7894(4) -0.1739(2) 0.0316(2) 0.0430(10) Uani 1 1 d . . . . .
H19A H 0.7912 -0.1707 -0.0153 0.052 Uiso 1 1 calc R U . . .
C20 C 0.8120(5) -0.3073(2) 0.1680(2) 0.0558(12) Uani 1 1 d . . . . .
H20A H 0.8913 -0.3053 0.2034 0.067 Uiso 1 1 calc R U . . .
H20B H 0.7313 -0.3135 0.1905 0.067 Uiso 1 1 calc R U . . .
C21 C 0.7208(4) -0.4043(2) 0.1029(2) 0.0399(10) Uani 1 1 d . . . . .
C22 C 0.7520(4) -0.4631(2) 0.0611(2) 0.0392(10) Uani 1 1 d . . . . .
C23 C 0.6683(4) -0.4728(2) 0.0005(2) 0.0445(11) Uani 1 1 d . . . . .
H23A H 0.5972 -0.4430 -0.0127 0.053 Uiso 1 1 calc R U . . .
C24 C 0.6872(4) -0.5268(2) -0.0419(2) 0.0446(11) Uani 1 1 d . . . . .
H24A H 0.6273 -0.5327 -0.0825 0.054 Uiso 1 1 calc R U . . .
C25 C 0.7926(4) -0.5711(2) -0.0248(2) 0.0429(10) Uani 1 1 d . . . . .
C26 C 0.8836(4) -0.5625(2) 0.0375(2) 0.0420(10) Uani 1 1 d . . . . .
C27 C 0.8630(4) -0.5081(2) 0.0818(2) 0.0414(10) Uani 1 1 d . . . . .
C28 C 0.9479(4) -0.5029(2) 0.1457(2) 0.0531(12) Uani 1 1 d . . . . .
H28A H 0.9327 -0.4691 0.1758 0.064 Uiso 1 1 calc R U . . .
C29 C 0.9938(4) -0.6075(2) 0.0587(2) 0.0573(12) Uani 1 1 d . . . . .
H29A H 1.0093 -0.6431 0.0307 0.069 Uiso 1 1 calc R U . . .
C30 C 0.8031(5) -0.6303(2) -0.0702(2) 0.0470(11) Uani 1 1 d . . . . .
C31 C 0.6749(4) -0.7175(2) -0.1375(2) 0.0488(11) Uani 1 1 d . . . . .
H31A H 0.7436 -0.7117 -0.1678 0.059 Uiso 1 1 calc R U . . .
H31B H 0.5853 -0.7167 -0.1654 0.059 Uiso 1 1 calc R U . . .
C32 C 0.6954(4) -0.7848(2) -0.10314(18) 0.0375(9) Uani 1 1 d . . . . .
C33 C 0.5914(4) -0.8315(2) -0.1082(2) 0.0417(10) Uani 1 1 d . . . . .
H33A H 0.5054 -0.8210 -0.1319 0.050 Uiso 1 1 calc R U . . .
C34 C 0.6133(4) -0.8929(2) -0.07872(19) 0.0407(10) Uani 1 1 d . . . . .
H34A H 0.5411 -0.9233 -0.0837 0.049 Uiso 1 1 calc R U . . .
C35 C 0.8347(4) -0.8665(2) -0.03813(19) 0.0406(10) Uani 1 1 d . . . . .
H35A H 0.9197 -0.8781 -0.0141 0.049 Uiso 1 1 calc R U . . .
C36 C 0.8197(4) -0.8040(2) -0.0667(2) 0.0461(11) Uani 1 1 d . . . . .
H36A H 0.8936 -0.7746 -0.0615 0.055 Uiso 1 1 calc R U . . .
C40 C 1.0775(5) -0.5986(3) 0.1203(3) 0.0740(15) Uiso 1 1 d . . . . .
H40A H 1.1511 -0.6272 0.1327 0.089 Uiso 1 1 calc R U . . .
C41 C 1.0528(5) -0.5475(3) 0.1635(3) 0.0700(14) Uiso 1 1 d . . . . .
H41A H 1.1082 -0.5432 0.2056 0.084 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 O1 2.301(3) . ?
Cd1 O4 2.305(3) 3_755 ?
Cd1 O2 2.308(3) 3_655 ?
Cd1 O3 2.316(3) . ?
Cd1 N1 2.337(3) . ?
Cd1 N2 2.342(3) 1_565 ?
O1 C1 1.250(4) . ?
N1 C19 1.327(5) . ?
N1 C15 1.333(5) . ?
C1 O2 1.256(4) . ?
C1 C2 1.510(5) . ?
O2 Cd1 2.308(3) 3_655 ?
N2 C35 1.335(5) . ?
N2 C34 1.341(4) . ?
N2 Cd1 2.342(3) 1_545 ?
C2 C3 1.374(5) . ?
C2 C7 1.386(5) . ?
O3 C8 1.249(4) . ?
C3 C4 1.378(6) . ?
N3 O8 1.189(7) . ?
N3 O7 1.192(6) . ?
N3 C6 1.480(6) . ?
O4 C8 1.244(4) . ?
O4 Cd1 2.305(3) 3_755 ?
C4 C5 1.358(5) . ?
C4 N4 1.463(5) . ?
N4 O5 1.202(5) . ?
N4 O6 1.209(5) . ?
N5 O12 1.215(7) . ?
N5 O11 1.235(7) . ?
N5 C13 1.465(7) . ?
C5 C6 1.385(6) . ?
N6 O10 1.207(6) . ?
N6 O9 1.234(6) . ?
N6 C11 1.495(7) . ?
C6 C7 1.369(6) . ?
N7 C21 1.335(5) . ?
N7 C20 1.442(5) . ?
N8 C30 1.346(5) . ?
N8 C31 1.443(5) . ?
C8 C9 1.510(5) . ?
C9 C10 1.376(6) . ?
C9 C14 1.383(5) . ?
C10 C11 1.380(6) . ?
C11 C12 1.359(7) . ?
C12 C13 1.375(7) . ?
O13 C30 1.231(5) . ?
C13 C14 1.389(6) . ?
O14 C21 1.224(4) . ?
C15 C16 1.376(6) . ?
C16 C17 1.381(6) . ?
C17 C18 1.373(5) . ?
C17 C20 1.501(6) . ?
C18 C19 1.376(6) . ?
C21 C22 1.497(6) . ?
C22 C23 1.365(5) . ?
C22 C27 1.430(5) . ?
C23 C24 1.398(6) . ?
C24 C25 1.372(5) . ?
C25 C26 1.424(6) . ?
C25 C30 1.501(6) . ?
C26 C29 1.427(5) . ?
C26 C27 1.430(6) . ?
C27 C28 1.413(6) . ?
C28 C41 1.373(6) . ?
C29 C40 1.379(6) . ?
C31 C32 1.513(5) . ?
C32 C36 1.382(5) . ?
C32 C33 1.380(5) . ?
C33 C34 1.368(5) . ?
C35 C36 1.375(5) . ?
C40 C41 1.377(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
O1 Cd1 O4 174.63(10) . 3_755 ?
O1 Cd1 O2 92.19(9) . 3_655 ?
O4 Cd1 O2 86.39(9) 3_755 3_655 ?
O1 Cd1 O3 86.66(9) . . ?
O4 Cd1 O3 92.74(9) 3_755 . ?
O2 Cd1 O3 158.33(10) 3_655 . ?
O1 Cd1 N1 88.44(11) . . ?
O4 Cd1 N1 86.22(11) 3_755 . ?
O2 Cd1 N1 80.81(11) 3_655 . ?
O3 Cd1 N1 77.53(10) . . ?
O1 Cd1 N2 89.98(10) . 1_565 ?
O4 Cd1 N2 95.35(10) 3_755 1_565 ?
O2 Cd1 N2 98.45(10) 3_655 1_565 ?
O3 Cd1 N2 103.19(10) . 1_565 ?
N1 Cd1 N2 178.23(11) . 1_565 ?
C1 O1 Cd1 126.9(2) . . ?
C19 N1 C15 117.8(4) . . ?
C19 N1 Cd1 120.6(3) . . ?
C15 N1 Cd1 121.6(3) . . ?
O1 C1 O2 125.7(4) . . ?
O1 C1 C2 118.4(3) . . ?
O2 C1 C2 115.9(4) . . ?
C1 O2 Cd1 135.1(3) . 3_655 ?
C35 N2 C34 116.2(3) . . ?
C35 N2 Cd1 122.8(2) . 1_545 ?
C34 N2 Cd1 121.0(3) . 1_545 ?
C3 C2 C7 118.8(4) . . ?
C3 C2 C1 120.6(3) . . ?
C7 C2 C1 120.4(4) . . ?
C8 O3 Cd1 125.9(3) . . ?
C2 C3 C4 120.2(4) . . ?
O8 N3 O7 123.0(6) . . ?
O8 N3 C6 118.5(6) . . ?
O7 N3 C6 118.6(5) . . ?
C8 O4 Cd1 123.0(2) . 3_755 ?
C5 C4 C3 122.5(4) . . ?
C5 C4 N4 118.1(4) . . ?
C3 C4 N4 119.3(4) . . ?
O5 N4 O6 123.4(5) . . ?
O5 N4 C4 117.2(4) . . ?
O6 N4 C4 119.2(4) . . ?
O12 N5 O11 124.8(7) . . ?
O12 N5 C13 118.1(6) . . ?
O11 N5 C13 117.1(7) . . ?
C4 C5 C6 116.1(4) . . ?
O10 N6 O9 125.0(7) . . ?
O10 N6 C11 118.7(7) . . ?
O9 N6 C11 116.3(6) . . ?
C7 C6 C5 123.2(4) . . ?
C7 C6 N3 117.9(5) . . ?
C5 C6 N3 118.9(5) . . ?
C21 N7 C20 122.4(4) . . ?
C6 C7 C2 119.0(4) . . ?
C30 N8 C31 121.9(4) . . ?
O4 C8 O3 125.8(4) . . ?
O4 C8 C9 117.3(3) . . ?
O3 C8 C9 116.9(4) . . ?
C10 C9 C14 119.7(4) . . ?
C10 C9 C8 119.0(4) . . ?
C14 C9 C8 120.8(4) . . ?
C9 C10 C11 118.7(5) . . ?
C12 C11 C10 123.4(5) . . ?
C12 C11 N6 118.0(5) . . ?
C10 C11 N6 118.4(5) . . ?
C11 C12 C13 116.8(5) . . ?
C12 C13 C14 122.0(5) . . ?
C12 C13 N5 119.6(5) . . ?
C14 C13 N5 118.0(5) . . ?
C9 C14 C13 119.1(5) . . ?
N1 C15 C16 122.2(4) . . ?
C15 C16 C17 120.0(4) . . ?
C18 C17 C16 117.3(4) . . ?
C18 C17 C20 123.4(4) . . ?
C16 C17 C20 119.3(4) . . ?
C17 C18 C19 119.6(4) . . ?
N1 C19 C18 123.0(4) . . ?
N7 C20 C17 114.8(4) . . ?
O14 C21 N7 122.3(4) . . ?
O14 C21 C22 121.2(4) . . ?
N7 C21 C22 116.5(3) . . ?
C23 C22 C27 119.9(4) . . ?
C23 C22 C21 116.7(4) . . ?
C27 C22 C21 123.4(4) . . ?
C22 C23 C24 121.4(4) . . ?
C25 C24 C23 121.0(4) . . ?
C24 C25 C26 119.6(4) . . ?
C24 C25 C30 118.7(4) . . ?
C26 C25 C30 121.6(4) . . ?
C29 C26 C25 122.2(4) . . ?
C29 C26 C27 118.2(4) . . ?
C25 C26 C27 119.6(4) . . ?
C28 C27 C22 122.5(4) . . ?
C28 C27 C26 119.0(4) . . ?
C22 C27 C26 118.5(4) . . ?
C41 C28 C27 120.5(5) . . ?
C40 C29 C26 120.6(5) . . ?
O13 C30 N8 121.6(4) . . ?
O13 C30 C25 123.3(4) . . ?
N8 C30 C25 115.1(4) . . ?
N8 C31 C32 113.8(3) . . ?
C36 C32 C33 116.0(4) . . ?
C36 C32 C31 122.3(4) . . ?
C33 C32 C31 121.6(3) . . ?
C34 C33 C32 120.8(4) . . ?
N2 C34 C33 123.2(4) . . ?
N2 C35 C36 123.5(4) . . ?
C32 C36 C35 120.2(4) . . ?
C41 C40 C29 120.4(5) . . ?
C28 C41 C40 121.3(5) . . ?

_refine_diff_density_max         0.597
_refine_diff_density_min         -0.430
_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_2
_database_code_depnum_ccdc_archive 'CCDC 1952531'
loop_
_audit_author_name
_audit_author_address
'Xiang Pan'
;The Cambridge Crystallographic Data Centre
China
;
_audit_update_record             
;
2019-09-10 deposited with the CCDC.	2019-11-28 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         ?
_chemical_formula_sum            'C64 H56 Cd2 N8 O16'
_chemical_formula_weight         1417.96

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

_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 21'
_space_group_name_Hall           'P 2yb'

_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'

_cell_length_a                   16.0139(6)
_cell_length_b                   11.7074(4)
_cell_length_c                   16.6507(5)
_cell_angle_alpha                90
_cell_angle_beta                 91.2720(10)
_cell_angle_gamma                90
_cell_volume                     3120.92(18)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    7219
_cell_measurement_theta_min      1.223
_cell_measurement_theta_max      28.405

_exptl_crystal_description       BLOCK
_exptl_crystal_colour            COLOURLESS
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.509
_exptl_crystal_F_000             1440
_exptl_transmission_factor_min   0.895
_exptl_transmission_factor_max   0.921
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.110
_exptl_absorpt_coefficient_mu    0.757
_shelx_estimated_absorpt_T_min   0.895
_shelx_estimated_absorpt_T_max   0.921
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_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  'sealed tube'
_diffrn_measurement_method       graphite
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            23466
_diffrn_reflns_av_unetI/netI     0.0507
_diffrn_reflns_av_R_equivalents  0.0260
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         1.223
_diffrn_reflns_theta_max         28.405
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.916
_diffrn_reflns_point_group_measured_fraction_full 0.942
_reflns_number_total             14387
_reflns_number_gt                12315
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.752
_reflns_Friedel_fraction_max     0.826
_reflns_Friedel_fraction_full    0.879

_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)+(0.0632P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 4587 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   1.001(10)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         14387
_refine_ls_number_parameters     801
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0531
_refine_ls_R_factor_gt           0.0410
_refine_ls_wR_factor_ref         0.1088
_refine_ls_wR_factor_gt          0.0986
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_restrained_S_all      1.015
_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 0.61004(3) -0.21857(3) 0.07748(2) 0.02969(10) Uani 1 1 d . . . . .
O1 O 0.6164(4) -0.1082(4) 0.2032(3) 0.0466(12) Uani 1 1 d . . . . .
N1 N 0.7333(4) 0.5842(5) 0.4013(4) 0.0495(15) Uani 1 1 d . . . . .
C1 C 0.7647(5) 0.4839(8) 0.3792(8) 0.086(4) Uani 1 1 d . . . . .
H1A H 0.7266 0.4259 0.3606 0.103 Uiso 1 1 d R U . . .
O1W O 0.5777(3) -0.3934(5) 0.1348(3) 0.0533(12) Uiso 1 1 d . . . . .
H1WA H 0.5842 -0.4325 0.1775 0.064 Uiso 1 1 d R U . . .
H1WB H 0.5611 -0.4386 0.0977 0.064 Uiso 1 1 d R U . . .
Cd2 Cd 0.58914(3) 0.61920(3) 0.40759(2) 0.03100(11) Uani 1 1 d . . . . .
O2 O 0.6366(3) -0.0193(4) 0.0904(3) 0.0458(12) Uani 1 1 d . . . . .
O2W O 0.6211(4) 0.7960(5) 0.3508(3) 0.0610(15) Uani 1 1 d . . . . .
H2WA H 0.6528 0.8389 0.3792 0.073 Uiso 1 1 d R U . . .
H2WB H 0.6150 0.8269 0.3049 0.073 Uiso 1 1 d R U . . .
N2 N 0.4489(3) 0.6627(5) 0.3917(3) 0.0397(13) Uani 1 1 d . . . . .
C2 C 0.8495(5) 0.4612(9) 0.3790(8) 0.088(4) Uani 1 1 d . . . . .
H2A H 0.8690 0.3878 0.3619 0.105 Uiso 1 1 d R U . . .
O3 O 0.5662(3) 0.4176(4) 0.3953(3) 0.0460(12) Uani 1 1 d . . . . .
N3 N 0.7501(4) -0.2579(5) 0.1056(3) 0.0440(14) Uani 1 1 d . . . . .
O3W O 0.4193(5) 0.4575(5) 0.5358(4) 0.081(2) Uani 1 1 d . . . . .
C3 C 0.9041(5) 0.5416(8) 0.4057(5) 0.054(2) Uani 1 1 d . . . . .
O4 O 0.5848(3) 0.5092(4) 0.2821(3) 0.0452(12) Uani 1 1 d . . . . .
N4 N 0.4665(3) -0.1803(5) 0.0842(3) 0.0371(12) Uani 1 1 d . . . . .
O4W O 0.4283(5) 0.5400(6) 0.0663(4) 0.084(2) Uani 1 1 d . . . . .
C4 C 0.8732(5) 0.6464(8) 0.4245(6) 0.064(2) Uani 1 1 d . . . . .
H4A H 0.9107 0.7080 0.4376 0.077 Uiso 1 1 d R U . . .
N5 N 0.1468(4) 0.8084(7) 0.3880(4) 0.0631(19) Uani 1 1 d . . . . .
H5A H 0.1187 0.8277 0.4322 0.076 Uiso 1 1 d R U . . .
C5 C 0.7880(5) 0.6639(7) 0.4217(6) 0.066(2) Uani 1 1 d . . . . .
H5B H 0.7668 0.7378 0.4360 0.079 Uiso 1 1 d R U . . .
O5 O 0.2002(4) 0.8668(7) 0.2729(4) 0.083(2) Uani 1 1 d . . . . .
N6 N 0.1676(4) -0.0605(6) 0.1131(4) 0.0579(17) Uani 1 1 d . . . . .
H6A H 0.1931 -0.0285 0.1562 0.069 Uiso 1 1 d R U . . .
O6 O -0.0295(4) 1.3060(6) 0.4840(4) 0.078(2) Uani 1 1 d . . . . .
C6 C 0.4008(5) 0.5953(6) 0.3446(5) 0.0488(18) Uani 1 1 d . . . . .
H6B H 0.4272 0.5376 0.3130 0.059 Uiso 1 1 d R U . . .
O7 O 0.5876(5) -0.3380(6) -0.0403(3) 0.077(2) Uani 1 1 d . . . . .
N7 N 0.0208(4) 0.5327(7) 0.1214(5) 0.0617(18) Uani 1 1 d . . . . .
H7A H 0.0017 0.4996 0.0758 0.074 Uiso 1 1 d R U . . .
C7 C 0.4103(5) 0.7431(7) 0.4342(5) 0.0523(19) Uani 1 1 d . . . . .
H7B H 0.4435 0.7926 0.4680 0.063 Uiso 1 1 d R U . . .
O8 O 0.6193(4) -0.2628(5) -0.4743(3) 0.0583(15) Uani 1 1 d . . . . .
C8 C 0.3155(4) 0.6057(7) 0.3394(5) 0.0534(18) Uani 1 1 d . . . . .
H8B H 0.2832 0.5556 0.3052 0.064 Uiso 1 1 d R U . . .
N8 N 0.0237(4) 1.4095(7) 0.3826(5) 0.064(2) Uani 1 1 d . . . . .
H8A H 0.0511 1.4081 0.3359 0.077 Uiso 1 1 d R U . . .
C9 C 0.2757(4) 0.6891(6) 0.3839(5) 0.0455(16) Uani 1 1 d . . . . .
O9 O 0.0625(4) -0.0435(6) 0.0232(4) 0.0723(17) Uani 1 1 d . . . . .
O10 O 0.0867(4) 0.5042(6) 0.2398(4) 0.0725(17) Uani 1 1 d . . . . .
C10 C 0.3246(5) 0.7597(8) 0.4304(5) 0.059(2) Uani 1 1 d . . . . .
H10A H 0.2994 0.8197 0.4607 0.071 Uiso 1 1 d R U . . .
C11 C 0.1807(5) 0.6942(8) 0.3818(6) 0.066(2) Uani 1 1 d . . . . .
H11A H 0.1604 0.6601 0.3320 0.079 Uiso 1 1 calc R U . . .
H11B H 0.1600 0.6484 0.4256 0.079 Uiso 1 1 calc R U . . .
O11 O 0.5782(5) 0.5612(5) 0.5460(3) 0.0705(18) Uani 1 1 d . . . . .
C12 C 0.1560(5) 0.8857(9) 0.3302(5) 0.059(2) Uani 1 1 d . . . . .
O12 O 0.6435(4) -0.1716(5) -0.0601(4) 0.0642(15) Uiso 1 1 d . . . . .
C13 C 0.1133(5) 0.9972(8) 0.3423(5) 0.058(2) Uani 1 1 d . . . . .
C14 C 0.1266(5) 1.1975(10) 0.3715(6) 0.075(3) Uani 1 1 d . . . . .
H14A H 0.1612 1.2641 0.3773 0.090 Uiso 1 1 d R U . . .
C15 C 0.0427(5) 1.2053(9) 0.3828(5) 0.059(2) Uani 1 1 d . . . . .
C16 C 0.0249(5) 1.0057(8) 0.3448(5) 0.057(2) Uani 1 1 d . . . . .
C17 C -0.0103(4) 1.1121(9) 0.3669(5) 0.0577(19) Uani 1 1 d . . . . .
C18 C -0.0287(6) 0.9130(9) 0.3246(7) 0.079(3) Uani 1 1 d . . . . .
H18A H -0.0052 0.8417 0.3078 0.095 Uiso 1 1 d R U . . .
C19 C -0.0992(5) 1.1189(11) 0.3709(7) 0.084(3) Uani 1 1 d . . . . .
H19A H -0.1245 1.1888 0.3882 0.101 Uiso 1 1 d R U . . .
C20 C 0.0095(5) 1.3110(9) 0.4204(5) 0.064(2) Uani 1 1 d . . . . .
C21 C 0.1533(5) 0.1837(8) 0.1278(6) 0.064(2) Uani 1 1 d . . . . .
H21A H 0.2089 0.1552 0.1211 0.077 Uiso 1 1 d R U . . .
C22 C -0.0030(5) 1.5182(9) 0.4139(6) 0.070(3) Uani 1 1 d . . . . .
H22A H 0.0130 1.5786 0.3784 0.105 Uiso 1 1 d R U . . .
H22C H 0.0226 1.5303 0.4659 0.105 Uiso 1 1 d R U . . .
C23 C 0.6256(4) -0.0188(5) 0.1645(4) 0.0335(13) Uani 1 1 d . . . . .
C24 C 0.6201(4) 0.0957(5) 0.2058(3) 0.0296(13) Uani 1 1 d . . . . .
C25 C 0.6180(4) 0.1031(6) 0.2893(4) 0.0393(15) Uani 1 1 d . . . . .
H25A H 0.6254 0.0358 0.3217 0.047 Uiso 1 1 d R U . . .
C26 C 0.6048(5) 0.2075(6) 0.3253(4) 0.0393(15) Uani 1 1 d . . . . .
H26A H 0.6020 0.2121 0.3827 0.047 Uiso 1 1 d R U . . .
C27 C 0.5952(4) 0.3054(5) 0.2805(4) 0.0307(13) Uani 1 1 d . . . . .
C28 C 0.5800(4) 0.4177(5) 0.3214(4) 0.0337(13) Uani 1 1 d . . . . .
C29 C 0.6002(4) 0.2992(6) 0.1975(4) 0.0384(15) Uani 1 1 d . . . . .
H29A H 0.5942 0.3672 0.1657 0.046 Uiso 1 1 d R U . . .
C30 C 0.6132(5) 0.1936(6) 0.1610(4) 0.0386(15) Uani 1 1 d . . . . .
H30A H 0.6174 0.1894 0.1036 0.046 Uiso 1 1 d R U . . .
C31 C 0.7762(5) -0.3300(8) 0.1630(5) 0.065(2) Uani 1 1 d . . . . .
H31A H 0.7355 -0.3648 0.1966 0.078 Uiso 1 1 d R U . . .
C32 C 0.8603(5) -0.3567(9) 0.1746(6) 0.072(3) Uani 1 1 d . . . . .
H32A H 0.8779 -0.4051 0.2183 0.087 Uiso 1 1 d R U . . .
C33 C 0.9185(5) -0.3119(7) 0.1238(5) 0.0542(19) Uani 1 1 d . . . . .
C34 C 0.8910(5) -0.2325(7) 0.0689(5) 0.0584(19) Uani 1 1 d . . . . .
H34A H 0.9302 -0.1933 0.0359 0.070 Uiso 1 1 d R U . . .
C35 C 0.8082(4) -0.2099(8) 0.0621(5) 0.0543(18) Uani 1 1 d . . . . .
H35A H 0.7902 -0.1545 0.0228 0.065 Uiso 1 1 d R U . . .
C36 C 0.6154(5) -0.2667(7) -0.0846(4) 0.0446(17) Uani 1 1 d . . . . .
C37 C 0.6028(4) -0.3420(7) -0.4283(4) 0.0411(16) Uani 1 1 d . . . . .
H37A H 0.5846 -0.4144 -0.4494 0.049 Uiso 1 1 d R U . . .
C38 C 0.6127(4) -0.3251(6) -0.3388(4) 0.0339(13) Uani 1 1 d . . . . .
C39 C 0.5972(4) -0.4136(6) -0.2864(4) 0.0427(16) Uani 1 1 d . . . . .
H39A H 0.5851 -0.4886 -0.3070 0.051 Uiso 1 1 d R U . . .
C40 C 0.6000(4) -0.3948(7) -0.2043(4) 0.0443(16) Uani 1 1 d . . . . .
H40A H 0.5890 -0.4565 -0.1682 0.053 Uiso 1 1 d R U . . .
C41 C 0.6185(4) -0.2872(6) -0.1738(4) 0.0366(14) Uani 1 1 d . . . . .
C42 C 0.6372(4) -0.1996(6) -0.2267(4) 0.0406(15) Uani 1 1 d . . . . .
H42A H 0.6527 -0.1257 -0.2063 0.049 Uiso 1 1 d R U . . .
C43 C 0.6338(4) -0.2194(7) -0.3092(3) 0.0389(13) Uani 1 1 d . . . . .
H43A H 0.6460 -0.1586 -0.3458 0.047 Uiso 1 1 d R U . . .
C44 C 0.4234(5) -0.1346(7) 0.0241(4) 0.0518(19) Uani 1 1 d . . . . .
H44A H 0.4536 -0.1042 -0.0202 0.062 Uiso 1 1 d R U . . .
C45 C 0.4244(4) -0.2136(8) 0.1469(4) 0.0497(16) Uani 1 1 d . . . . .
H45A H 0.4553 -0.2395 0.1936 0.060 Uiso 1 1 d R U . . .
C46 C 0.3367(5) -0.1290(8) 0.0221(5) 0.058(2) Uani 1 1 d . . . . .
H46A H 0.3077 -0.0973 -0.0237 0.070 Uiso 1 1 d R U . . .
C47 C 0.3378(4) -0.2118(8) 0.1493(5) 0.0547(18) Uani 1 1 d . . . . .
H47A H 0.3092 -0.2401 0.1953 0.066 Uiso 1 1 d R U . . .
C48 C 0.2928(4) -0.1693(7) 0.0847(5) 0.0477(17) Uani 1 1 d . . . . .
C49 C 0.1994(5) -0.1674(8) 0.0843(6) 0.061(2) Uani 1 1 d . . . . .
H49A H 0.1783 -0.1805 0.0300 0.073 Uiso 1 1 calc R U . . .
H49B H 0.1793 -0.2289 0.1179 0.073 Uiso 1 1 calc R U . . .
C50 C 0.1032(4) -0.0053(7) 0.0791(4) 0.0513(18) Uani 1 1 d . . . . .
C51 C 0.0866(4) 0.1126(8) 0.1137(4) 0.0499(16) Uani 1 1 d . . . . .
C52 C 0.0044(4) 0.1532(7) 0.1251(5) 0.0515(19) Uani 1 1 d . . . . .
C53 C -0.0675(5) 0.0817(8) 0.1163(7) 0.071(3) Uani 1 1 d . . . . .
H53A H -0.0606 0.0038 0.0997 0.085 Uiso 1 1 d R U . . .
C54 C -0.1455(5) 0.1222(11) 0.1302(8) 0.099(4) Uani 1 1 d . . . . .
H54A H -0.1933 0.0733 0.1238 0.118 Uiso 1 1 d R U . . .
C55 C -0.0899(5) 0.3078(8) 0.1617(6) 0.069(3) Uani 1 1 d . . . . .
H55A H -0.0989 0.3865 0.1752 0.083 Uiso 1 1 d R U . . .
C56 C -0.0075(4) 0.2690(7) 0.1470(4) 0.0489(17) Uani 1 1 d . . . . .
C57 C 0.0638(4) 0.3413(7) 0.1568(5) 0.0500(18) Uani 1 1 d . . . . .
C58 C 0.0563(4) 0.4663(8) 0.1768(5) 0.0546(19) Uani 1 1 d . . . . .
C59 C 0.0101(5) 0.6539(8) 0.1305(7) 0.081(3) Uani 1 1 d . . . . .
H59C H 0.0641 0.6885 0.1376 0.121 Uiso 1 1 d R U . . .
C60 C 0.1416(4) 0.2959(9) 0.1498(6) 0.065(2) Uani 1 1 d . . . . .
H60A H 0.1892 0.3433 0.1614 0.078 Uiso 1 1 d R U . . .
C70 C -0.1124(6) 0.9255(10) 0.3247(9) 0.104(4) Uani 1 1 d . . . . .
H70A H -0.1486 0.8624 0.3121 0.125 Uiso 1 1 d R U . . .
C71 C -0.1471(6) 1.0288(11) 0.3490(10) 0.116(5) Uani 1 1 d . . . . .
H71A H -0.2067 1.0370 0.3496 0.139 Uiso 1 1 d R U . . .
C72 C 0.1612(5) 1.0922(9) 0.3510(6) 0.077(3) Uani 1 1 d . . . . .
H72A H 0.2203 1.0864 0.3434 0.092 Uiso 1 1 d R U . . .
C73 C -0.1557(6) 0.2362(10) 0.1537(8) 0.094(4) Uani 1 1 d . . . . .
H73A H -0.2102 0.2635 0.1669 0.113 Uiso 1 1 d R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cd1 O1W 2.322(6) . ?
Cd1 N3 2.327(6) . ?
Cd1 N4 2.347(5) . ?
Cd1 O2 2.381(4) . ?
Cd1 O12 2.427(6) . ?
Cd1 O7 2.429(6) . ?
Cd1 O1 2.459(5) . ?
O1 C23 1.239(8) . ?
N1 C5 1.319(10) . ?
N1 C1 1.332(10) . ?
N1 Cd2 2.349(6) . ?
C1 C2 1.384(12) . ?
Cd2 N2 2.313(5) . ?
Cd2 O2W 2.337(5) . ?
Cd2 O3 2.397(5) . ?
Cd2 O11 2.413(6) . ?
Cd2 O8 2.443(5) 1_566 ?
Cd2 O4 2.454(5) . ?
O2 C23 1.251(7) . ?
N2 C7 1.337(9) . ?
N2 C6 1.344(9) . ?
C2 C3 1.353(12) . ?
O3 C28 1.254(7) . ?
N3 C35 1.318(9) . ?
N3 C31 1.335(10) . ?
C3 C4 1.362(12) . ?
C3 C22 1.516(11) 1_645 ?
O4 C28 1.259(8) . ?
N4 C45 1.315(8) . ?
N4 C44 1.316(9) . ?
C4 C5 1.381(11) . ?
N5 C12 1.331(11) . ?
N5 C11 1.448(11) . ?
O5 C12 1.222(9) . ?
N6 C50 1.333(9) . ?
N6 C49 1.438(11) . ?
O6 C20 1.243(10) . ?
C6 C8 1.372(10) . ?
O7 C36 1.205(10) . ?
N7 C58 1.325(10) . ?
N7 C59 1.439(13) . ?
C7 C10 1.386(11) . ?
O8 C37 1.236(9) . ?
O8 Cd2 2.443(5) 1_544 ?
C8 C9 1.390(10) . ?
N8 C20 1.336(12) . ?
N8 C22 1.444(12) . ?
C9 C10 1.366(10) . ?
C9 C11 1.521(10) . ?
O9 C50 1.210(9) . ?
O10 C58 1.230(9) . ?
O11 C37 1.271(10) 1_566 ?
C12 C13 1.489(12) . ?
O12 C36 1.265(9) . ?
C13 C72 1.358(13) . ?
C13 C16 1.420(11) . ?
C14 C15 1.365(11) . ?
C14 C72 1.396(14) . ?
C15 C17 1.403(13) . ?
C15 C20 1.490(13) . ?
C16 C17 1.419(13) . ?
C16 C18 1.420(13) . ?
C17 C19 1.430(10) . ?
C18 C70 1.349(13) . ?
C19 C71 1.349(17) . ?
C21 C60 1.378(13) . ?
C21 C51 1.370(11) . ?
C22 C3 1.516(11) 1_465 ?
C23 C24 1.511(8) . ?
C24 C30 1.371(9) . ?
C24 C25 1.394(8) . ?
C25 C26 1.379(9) . ?
C26 C27 1.374(9) . ?
C27 C29 1.388(8) . ?
C27 C28 1.503(8) . ?
C29 C30 1.396(9) . ?
C31 C32 1.391(11) . ?
C32 C33 1.376(12) . ?
C33 C34 1.370(12) . ?
C33 C59 1.521(11) 1_645 ?
C34 C35 1.355(10) . ?
C36 C41 1.507(9) . ?
C37 O11 1.271(10) 1_544 ?
C37 C38 1.508(8) . ?
C38 C43 1.371(10) . ?
C38 C39 1.380(9) . ?
C39 C40 1.384(8) . ?
C40 C41 1.388(10) . ?
C41 C42 1.389(9) . ?
C42 C43 1.393(8) . ?
C44 C46 1.389(10) . ?
C45 C47 1.389(9) . ?
C46 C48 1.355(11) . ?
C47 C48 1.375(11) . ?
C48 C49 1.496(10) . ?
C50 C51 1.521(12) . ?
C51 C52 1.416(9) . ?
C52 C56 1.418(12) . ?
C52 C53 1.428(11) . ?
C53 C54 1.361(12) . ?
C54 C73 1.402(16) . ?
C55 C73 1.350(13) . ?
C55 C56 1.423(10) . ?
C56 C57 1.427(10) . ?
C57 C60 1.362(10) . ?
C57 C58 1.506(12) . ?
C59 C33 1.521(11) 1_465 ?
C70 C71 1.395(18) . ?

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
O1W Cd1 N3 88.05(19) . . ?
O1W Cd1 N4 85.47(18) . . ?
N3 Cd1 N4 165.64(19) . . ?
O1W Cd1 O2 150.24(16) . . ?
N3 Cd1 O2 90.4(2) . . ?
N4 Cd1 O2 88.95(19) . . ?
O1W Cd1 O12 130.1(2) . . ?
N3 Cd1 O12 90.2(2) . . ?
N4 Cd1 O12 103.80(19) . . ?
O2 Cd1 O12 79.65(18) . . ?
O1W Cd1 O7 78.1(2) . . ?
N3 Cd1 O7 100.0(2) . . ?
N4 Cd1 O7 91.2(2) . . ?
O2 Cd1 O7 131.28(19) . . ?
O12 Cd1 O7 53.1(2) . . ?
O1W Cd1 O1 96.82(17) . . ?
N3 Cd1 O1 84.90(19) . . ?
N4 Cd1 O1 83.17(18) . . ?
O2 Cd1 O1 53.46(15) . . ?
O12 Cd1 O1 132.71(18) . . ?
O7 Cd1 O1 172.8(2) . . ?
C23 O1 Cd1 90.3(4) . . ?
C5 N1 C1 116.3(7) . . ?
C5 N1 Cd2 120.8(5) . . ?
C1 N1 Cd2 122.9(5) . . ?
N1 C1 C2 123.1(8) . . ?
N2 Cd2 O2W 88.8(2) . . ?
N2 Cd2 N1 170.5(2) . . ?
O2W Cd2 N1 85.0(2) . . ?
N2 Cd2 O3 93.50(19) . . ?
O2W Cd2 O3 150.73(16) . . ?
N1 Cd2 O3 88.46(19) . . ?
N2 Cd2 O11 94.6(2) . . ?
O2W Cd2 O11 131.06(19) . . ?
N1 Cd2 O11 94.9(2) . . ?
O3 Cd2 O11 77.88(18) . . ?
N2 Cd2 O8 98.2(2) . 1_566 ?
O2W Cd2 O8 77.49(17) . 1_566 ?
N1 Cd2 O8 87.5(2) . 1_566 ?
O3 Cd2 O8 130.76(16) . 1_566 ?
O11 Cd2 O8 53.67(18) . 1_566 ?
N2 Cd2 O4 90.50(18) . . ?
O2W Cd2 O4 97.05(17) . . ?
N1 Cd2 O4 83.1(2) . . ?
O3 Cd2 O4 53.79(16) . . ?
O11 Cd2 O4 131.63(18) . . ?
O8 Cd2 O4 169.6(2) 1_566 . ?
C23 O2 Cd1 93.7(4) . . ?
C7 N2 C6 117.2(6) . . ?
C7 N2 Cd2 123.6(5) . . ?
C6 N2 Cd2 118.7(4) . . ?
C3 C2 C1 119.5(8) . . ?
C28 O3 Cd2 93.0(4) . . ?
C35 N3 C31 116.7(6) . . ?
C35 N3 Cd1 119.6(5) . . ?
C31 N3 Cd1 123.7(5) . . ?
C2 C3 C4 117.8(7) . . ?
C2 C3 C22 122.0(8) . 1_645 ?
C4 C3 C22 120.1(7) . 1_645 ?
C28 O4 Cd2 90.2(3) . . ?
C45 N4 C44 117.1(6) . . ?
C45 N4 Cd1 120.1(5) . . ?
C44 N4 Cd1 122.6(5) . . ?
C3 C4 C5 119.3(7) . . ?
C12 N5 C11 122.0(7) . . ?
N1 C5 C4 123.6(8) . . ?
C50 N6 C49 123.8(7) . . ?
N2 C6 C8 122.8(7) . . ?
C36 O7 Cd1 92.6(5) . . ?
C58 N7 C59 123.7(8) . . ?
N2 C7 C10 122.9(7) . . ?
C37 O8 Cd2 91.9(4) . 1_544 ?
C6 C8 C9 119.8(7) . . ?
C20 N8 C22 122.3(8) . . ?
C10 C9 C8 117.6(6) . . ?
C10 C9 C11 123.3(7) . . ?
C8 C9 C11 119.0(7) . . ?
C9 C10 C7 119.7(7) . . ?
N5 C11 C9 114.2(7) . . ?
C37 O11 Cd2 92.4(5) 1_566 . ?
O5 C12 N5 121.0(9) . . ?
O5 C12 C13 122.7(8) . . ?
N5 C12 C13 116.2(7) . . ?
C36 O12 Cd1 91.2(5) . . ?
C72 C13 C16 120.0(8) . . ?
C72 C13 C12 118.2(7) . . ?
C16 C13 C12 121.8(9) . . ?
C15 C14 C72 119.4(10) . . ?
C14 C15 C17 121.0(9) . . ?
C14 C15 C20 118.3(9) . . ?
C17 C15 C20 120.4(7) . . ?
C17 C16 C18 119.4(8) . . ?
C17 C16 C13 118.1(8) . . ?
C18 C16 C13 122.5(9) . . ?
C15 C17 C16 119.3(7) . . ?
C15 C17 C19 123.1(9) . . ?
C16 C17 C19 117.6(9) . . ?
C70 C18 C16 120.8(10) . . ?
C71 C19 C17 120.3(11) . . ?
O6 C20 N8 122.5(9) . . ?
O6 C20 C15 120.6(9) . . ?
N8 C20 C15 116.9(7) . . ?
C60 C21 C51 121.0(7) . . ?
N8 C22 C3 115.1(7) . 1_465 ?
O1 C23 O2 122.0(6) . . ?
O1 C23 C24 120.3(5) . . ?
O2 C23 C24 117.6(5) . . ?
C30 C24 C25 119.2(6) . . ?
C30 C24 C23 119.9(5) . . ?
C25 C24 C23 120.8(6) . . ?
C26 C25 C24 119.7(6) . . ?
C27 C26 C25 121.4(6) . . ?
C26 C27 C29 119.2(6) . . ?
C26 C27 C28 120.1(5) . . ?
C29 C27 C28 120.7(5) . . ?
O3 C28 O4 121.7(6) . . ?
O3 C28 C27 118.5(6) . . ?
O4 C28 C27 119.7(5) . . ?
C27 C29 C30 119.5(6) . . ?
C24 C30 C29 120.9(6) . . ?
N3 C31 C32 121.9(8) . . ?
C33 C32 C31 119.7(8) . . ?
C34 C33 C32 117.1(7) . . ?
C34 C33 C59 121.5(8) . 1_645 ?
C32 C33 C59 121.3(8) . 1_645 ?
C35 C34 C33 119.3(8) . . ?
N3 C35 C34 124.9(8) . . ?
O7 C36 O12 123.1(7) . . ?
O7 C36 C41 120.9(7) . . ?
O12 C36 C41 116.0(7) . . ?
O8 C37 O11 122.0(6) . 1_544 ?
O8 C37 C38 119.7(7) . . ?
O11 C37 C38 118.4(7) 1_544 . ?
C43 C38 C39 119.8(5) . . ?
C43 C38 C37 119.6(6) . . ?
C39 C38 C37 120.6(6) . . ?
C38 C39 C40 120.1(6) . . ?
C39 C40 C41 120.6(7) . . ?
C40 C41 C42 119.0(6) . . ?
C40 C41 C36 119.6(6) . . ?
C42 C41 C36 121.4(6) . . ?
C41 C42 C43 119.9(6) . . ?
C38 C43 C42 120.6(6) . . ?
N4 C44 C46 122.9(7) . . ?
N4 C45 C47 123.2(7) . . ?
C48 C46 C44 120.1(7) . . ?
C48 C47 C45 119.3(7) . . ?
C46 C48 C47 117.1(7) . . ?
C46 C48 C49 121.9(7) . . ?
C47 C48 C49 121.0(7) . . ?
N6 C49 C48 111.8(7) . . ?
O9 C50 N6 123.1(8) . . ?
O9 C50 C51 122.1(7) . . ?
N6 C50 C51 114.8(7) . . ?
C21 C51 C52 119.8(8) . . ?
C21 C51 C50 118.3(6) . . ?
C52 C51 C50 121.7(7) . . ?
C56 C52 C51 119.1(7) . . ?
C56 C52 C53 118.3(7) . . ?
C51 C52 C53 122.6(8) . . ?
C54 C53 C52 121.3(9) . . ?
C53 C54 C73 119.5(9) . . ?
C73 C55 C56 120.7(9) . . ?
C52 C56 C55 118.6(7) . . ?
C52 C56 C57 119.0(6) . . ?
C55 C56 C57 122.3(8) . . ?
C60 C57 C56 119.3(8) . . ?
C60 C57 C58 118.4(7) . . ?
C56 C57 C58 122.3(7) . . ?
O10 C58 N7 122.6(8) . . ?
O10 C58 C57 120.5(7) . . ?
N7 C58 C57 116.8(7) . . ?
N7 C59 C33 111.7(7) . 1_465 ?
C57 C60 C21 121.7(8) . . ?
C18 C70 C71 119.8(11) . . ?
C19 C71 C70 122.0(9) . . ?
C13 C72 C14 121.5(8) . . ?
C55 C73 C54 121.5(9) . . ?

_refine_diff_density_max         0.604
_refine_diff_density_min         -0.726
_refine_diff_density_rms         0.134

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

data_6
_database_code_depnum_ccdc_archive 'CCDC 1952535'
loop_
_audit_author_name
_audit_author_address
'Xiang Pan'
;The Cambridge Crystallographic Data Centre
China
;
_audit_update_record             
;
2019-09-10 deposited with the CCDC.	2019-11-28 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         ?
_chemical_formula_sum            'C29 H24 Cd N4 O8'
_chemical_formula_weight         668.92

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

_space_group_crystal_system      orthorhombic
_space_group_IT_number           60
_space_group_name_H-M_alt        'P b c n'
_space_group_name_Hall           '-P 2n 2ab'

_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+1/2, -y+1/2, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y, -z+1/2'
'-x, -y, -z'
'x-1/2, y-1/2, -z-1/2'
'-x-1/2, y-1/2, z'
'x, -y, z-1/2'

_cell_length_a                   17.0348(6)
_cell_length_b                   12.6283(4)
_cell_length_c                   24.9682(9)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     5371.2(3)
_cell_formula_units_Z            8
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    7378
_cell_measurement_theta_min      1.631
_cell_measurement_theta_max      28.416

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.654
_exptl_crystal_F_000             2704
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.110
_exptl_absorpt_coefficient_mu    0.874
_shelx_estimated_absorpt_T_min   0.880
_shelx_estimated_absorpt_T_max   0.910
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_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  'sealed tube'
_diffrn_measurement_method       graphite
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            38209
_diffrn_reflns_av_unetI/netI     0.0314
_diffrn_reflns_av_R_equivalents  0.0439
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_theta_min         1.631
_diffrn_reflns_theta_max         28.416
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             6753
_reflns_number_gt                5031
_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)+(0.0438P)²+5.0830P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   difmap
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6753
_refine_ls_number_parameters     379
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0541
_refine_ls_R_factor_gt           0.0328
_refine_ls_wR_factor_ref         0.0929
_refine_ls_wR_factor_gt          0.0826
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_restrained_S_all      1.022
_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
Cd1 Cd 0.19815(2) 0.16081(2) 0.06454(2) 0.02254(7) Uani 1 1 d . . . . .
O1 O 0.25216(13) 0.30490(17) 0.11323(9) 0.0377(5) Uani 1 1 d . . . . .
N1 N 0.14266(15) 0.03798(19) 0.00512(10) 0.0320(6) Uani 1 1 d . . . . .
C1 C 0.0854(2) 0.0706(2) -0.02756(13) 0.0384(8) Uani 1 1 d . . . . .
H1A H 0.0629 0.1393 -0.0214 0.046 Uiso 1 1 d R U . . .
O1W O 0.08436(16) -0.2125(2) 0.09683(12) 0.0617(8) Uani 1 1 d . . . . .
O2 O 0.31999(13) 0.14594(17) 0.02867(11) 0.0453(6) Uani 1 1 d . . . . .
C2 C 0.1713(2) -0.0592(2) -0.00431(13) 0.0382(8) Uani 1 1 d . . . . .
H2A H 0.2119 -0.0850 0.0190 0.046 Uiso 1 1 d R U . . .
N2 N 0.17356(14) 0.08799(19) 0.14844(9) 0.0277(5) Uani 1 1 d . . . . .
N3 N 0.07058(15) -0.26533(18) -0.12505(10) 0.0304(5) Uani 1 1 d . . . . .
H3A H 0.0365 -0.3072 -0.1074 0.036 Uiso 1 1 d R U . . .
O3 O 0.31103(11) -0.00459(17) 0.07344(8) 0.0320(5) Uani 1 1 d . . . . .
C3 C 0.05671(19) 0.0102(2) -0.06922(13) 0.0355(7) Uani 1 1 d . . . . .
H3B H 0.0158 0.0376 -0.0917 0.043 Uiso 1 1 d R U . . .
O4 O 0.34154(12) -0.19742(16) 0.00583(8) 0.0318(5) Uani 1 1 d . . . . .
N4 N 0.15819(15) -0.17801(18) 0.30449(10) 0.0315(6) Uani 1 1 d . . . . .
H4A H 0.2040 -0.2085 0.2953 0.038 Uiso 1 1 d R U . . .
C4 C 0.1454(2) -0.1245(2) -0.04467(13) 0.0373(7) Uani 1 1 d . . . . .
H4B H 0.1682 -0.1934 -0.0494 0.045 Uiso 1 1 d R U . . .
O5 O 0.18765(13) -0.25523(18) -0.16609(11) 0.0450(6) Uani 1 1 d . . . . .
C5 C 0.08714(17) -0.0897(2) -0.07856(11) 0.0262(6) Uani 1 1 d . . . . .
O6 O 0.41900(12) -0.22604(16) 0.07491(8) 0.0337(5) Uani 1 1 d . . . . .
C6 C 0.05721(19) -0.1520(2) -0.12587(12) 0.0326(7) Uani 1 1 d . . . . .
H6A H 0.0308 -0.1183 -0.1552 0.039 Uiso 1 1 d R U . . .
O7 O 0.03158(14) -0.20282(19) 0.32634(12) 0.0528(7) Uani 1 1 d . . . . .
C7 C 0.13274(19) -0.3092(2) -0.14941(12) 0.0312(6) Uani 1 1 d . . . . .
C8 C 0.12873(18) -0.4268(2) -0.15769(11) 0.0303(6) Uani 1 1 d . . . . .
C9 C 0.1349(2) -0.4959(2) -0.11568(12) 0.0403(8) Uani 1 1 d . . . . .
H9A H 0.1435 -0.4690 -0.0802 0.048 Uiso 1 1 d R U . . .
C10 C 0.1283(2) -0.6058(2) -0.12410(12) 0.0385(8) Uani 1 1 d . . . . .
H10A H 0.1345 -0.6536 -0.0945 0.046 Uiso 1 1 d R U . . .
C11 C 0.11358(17) -0.6449(2) -0.17386(11) 0.0279(6) Uani 1 1 d . . . . .
C12 C 0.10829(17) -0.5757(2) -0.21883(11) 0.0287(6) Uani 1 1 d . . . . .
C13 C 0.11761(18) -0.4647(2) -0.21063(11) 0.0296(6) Uani 1 1 d . . . . .
C14 C 0.1133(2) -0.3963(3) -0.25597(13) 0.0403(8) Uani 1 1 d . . . . .
H14A H 0.1190 -0.3214 -0.2510 0.048 Uiso 1 1 d R U . . .
C15 C 0.1010(2) -0.4361(3) -0.30589(14) 0.0488(9) Uani 1 1 d . . . . .
H15A H 0.0997 -0.3891 -0.3361 0.059 Uiso 1 1 d R U . . .
C16 C 0.0911(2) -0.5455(3) -0.31357(13) 0.0478(9) Uani 1 1 d . . . . .
H16A H 0.0808 -0.5725 -0.3488 0.057 Uiso 1 1 d R U . . .
C17 C 0.0945(2) -0.6136(3) -0.27153(12) 0.0383(7) Uani 1 1 d . . . . .
H17A H 0.0881 -0.6883 -0.2774 0.046 Uiso 1 1 d R U . . .
C18 C 0.34586(16) 0.0555(2) 0.04252(11) 0.0249(6) Uani 1 1 d . . . . .
C19 C 0.42517(14) 0.0248(2) 0.02004(10) 0.0203(5) Uani 1 1 d . . . . .
C20 C 0.45006(15) -0.0808(2) 0.01829(10) 0.0195(5) Uani 1 1 d . . . . .
C21 C 0.39886(16) -0.1733(2) 0.03470(11) 0.0231(5) Uani 1 1 d . . . . .
C22 C 0.47538(15) 0.1041(2) 0.00102(11) 0.0228(5) Uani 1 1 d . . . . .
C23 C 0.2042(2) 0.1295(3) 0.19307(12) 0.0373(7) Uani 1 1 d . . . . .
H23A H 0.2308 0.1964 0.1906 0.045 Uiso 1 1 d R U . . .
C24 C 0.1990(2) 0.0806(2) 0.24224(12) 0.0356(7) Uani 1 1 d . . . . .
H24A H 0.2229 0.1129 0.2730 0.043 Uiso 1 1 d R U . . .
C25 C 0.16001(17) -0.0140(2) 0.24771(12) 0.0279(6) Uani 1 1 d . . . . .
C26 C 0.13545(19) -0.0032(2) 0.15409(12) 0.0352(7) Uani 1 1 d . . . . .
H26A H 0.1124 -0.0341 0.1227 0.042 Uiso 1 1 d R U . . .
C27 C 0.1272(2) -0.0564(3) 0.20184(13) 0.0387(8) Uani 1 1 d . . . . .
H27A H 0.0987 -0.1219 0.2035 0.046 Uiso 1 1 d R U . . .
C28 C 0.1515(2) -0.0634(2) 0.30269(12) 0.0360(7) Uani 1 1 d . . . . .
H28A H 0.1009 -0.0446 0.3166 0.043 Uiso 1 1 d R U . . .
H28B H 0.1904 -0.0331 0.3259 0.043 Uiso 1 1 d R U . . .
C29 C 0.09781(18) -0.2387(2) 0.31921(11) 0.0289(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 O2 2.268(2) . ?
Cd1 N2 2.326(2) . ?
Cd1 N1 2.345(2) . ?
Cd1 O1 2.374(2) . ?
Cd1 O4 2.411(2) 7_665 ?
Cd1 O6 2.468(2) 7_665 ?
N1 C2 1.342(4) . ?
N1 C1 1.337(4) . ?
C1 C3 1.380(4) . ?
O2 C18 1.272(3) . ?
C2 C4 1.375(4) . ?
N2 C26 1.329(4) . ?
N2 C23 1.338(4) . ?
N3 C7 1.341(4) . ?
N3 C6 1.449(3) . ?
O3 C18 1.234(3) . ?
C3 C5 1.384(4) . ?
O4 C21 1.251(3) . ?
O4 Cd1 2.411(2) 7_655 ?
N4 C29 1.334(4) . ?
N4 C28 1.452(4) . ?
C4 C5 1.376(4) . ?
O5 C7 1.230(4) . ?
C5 C6 1.508(4) . ?
O6 C21 1.252(3) . ?
O6 Cd1 2.468(2) 7_655 ?
O7 C29 1.229(4) . ?
C7 C8 1.500(4) . ?
C8 C9 1.368(4) . ?
C8 C13 1.419(4) . ?
C9 C10 1.408(4) . ?
C10 C11 1.360(4) . ?
C11 C12 1.426(4) . ?
C11 C29 1.504(4) 8_545 ?
C12 C17 1.420(4) . ?
C12 C13 1.426(4) . ?
C13 C14 1.426(4) . ?
C14 C15 1.360(5) . ?
C15 C16 1.405(5) . ?
C16 C17 1.358(5) . ?
C18 C19 1.513(4) . ?
C19 C22 1.399(3) . ?
C19 C20 1.400(4) . ?
C20 C22 1.390(4) 5_655 ?
C20 C21 1.515(3) . ?
C22 C20 1.390(4) 5_655 ?
C23 C24 1.377(4) . ?
C24 C25 1.374(4) . ?
C25 C27 1.382(4) . ?
C25 C28 1.515(4) . ?
C26 C27 1.376(4) . ?
C29 C11 1.504(4) 8_546 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Cd1 N2 119.19(9) . . ?
O2 Cd1 N1 93.68(9) . . ?
N2 Cd1 N1 103.63(9) . . ?
O2 Cd1 O1 84.90(9) . . ?
N2 Cd1 O1 84.93(8) . . ?
N1 Cd1 O1 170.79(8) . . ?
O2 Cd1 O4 94.47(8) . 7_665 ?
N2 Cd1 O4 142.26(8) . 7_665 ?
N1 Cd1 O4 89.63(8) . 7_665 ?
O1 Cd1 O4 81.42(7) . 7_665 ?
O2 Cd1 O6 146.01(7) . 7_665 ?
N2 Cd1 O6 89.36(7) . 7_665 ?
N1 Cd1 O6 97.09(8) . 7_665 ?
O1 Cd1 O6 79.39(8) . 7_665 ?
O4 Cd1 O6 53.63(7) 7_665 7_665 ?
C2 N1 C1 116.2(3) . . ?
C2 N1 Cd1 124.7(2) . . ?
C1 N1 Cd1 118.4(2) . . ?
N1 C1 C3 123.2(3) . . ?
C18 O2 Cd1 106.49(18) . . ?
N1 C2 C4 124.0(3) . . ?
C26 N2 C23 116.2(3) . . ?
C26 N2 Cd1 121.7(2) . . ?
C23 N2 Cd1 121.7(2) . . ?
C7 N3 C6 121.7(3) . . ?
C5 C3 C1 119.9(3) . . ?
C21 O4 Cd1 92.81(16) . 7_655 ?
C29 N4 C28 121.4(3) . . ?
C2 C4 C5 119.5(3) . . ?
C4 C5 C3 117.2(3) . . ?
C4 C5 C6 124.0(3) . . ?
C3 C5 C6 118.8(3) . . ?
C21 O6 Cd1 90.13(16) . 7_655 ?
N3 C6 C5 116.8(2) . . ?
O5 C7 N3 121.7(3) . . ?
O5 C7 C8 122.4(3) . . ?
N3 C7 C8 115.8(3) . . ?
C9 C8 C13 120.6(3) . . ?
C9 C8 C7 121.4(3) . . ?
C13 C8 C7 117.9(3) . . ?
C8 C9 C10 120.5(3) . . ?
C11 C10 C9 120.6(3) . . ?
C10 C11 C12 120.5(3) . . ?
C10 C11 C29 119.5(3) . 8_545 ?
C12 C11 C29 119.8(3) . 8_545 ?
C17 C12 C11 122.3(3) . . ?
C17 C12 C13 118.9(3) . . ?
C11 C12 C13 118.8(3) . . ?
C8 C13 C12 118.7(3) . . ?
C8 C13 C14 122.8(3) . . ?
C12 C13 C14 118.4(3) . . ?
C15 C14 C13 120.8(3) . . ?
C14 C15 C16 120.4(3) . . ?
C17 C16 C15 120.8(3) . . ?
C16 C17 C12 120.6(3) . . ?
O3 C18 O2 123.8(3) . . ?
O3 C18 C19 120.2(2) . . ?
O2 C18 C19 116.0(2) . . ?
C22 C19 C20 119.0(2) . . ?
C22 C19 C18 119.2(2) . . ?
C20 C19 C18 121.7(2) . . ?
C22 C20 C19 119.3(2) 5_655 . ?
C22 C20 C21 117.2(2) 5_655 . ?
C19 C20 C21 123.5(2) . . ?
O6 C21 O4 123.1(2) . . ?
O6 C21 C20 118.0(2) . . ?
O4 C21 C20 118.8(2) . . ?
C20 C22 C19 121.7(2) 5_655 . ?
N2 C23 C24 122.8(3) . . ?
C23 C24 C25 120.7(3) . . ?
C24 C25 C27 116.7(3) . . ?
C24 C25 C28 119.6(3) . . ?
C27 C25 C28 123.5(3) . . ?
N2 C26 C27 124.4(3) . . ?
C26 C27 C25 119.2(3) . . ?
N4 C28 C25 115.5(3) . . ?
O7 C29 N4 122.4(3) . . ?
O7 C29 C11 120.5(3) . 8_546 ?
N4 C29 C11 117.1(3) . 8_546 ?

_refine_diff_density_max         0.828
_refine_diff_density_min         -0.539
_refine_diff_density_rms         0.082

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

data_4
_database_code_depnum_ccdc_archive 'CCDC 1952533'
loop_
_audit_author_name
_audit_author_address
'Xiang Pan'
;The Cambridge Crystallographic Data Centre
China
;
_audit_update_record             
;
2019-09-10 deposited with the CCDC.	2019-11-28 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         ?
_chemical_formula_sum            'C32 H28 Cd N4 O9'
_chemical_formula_weight         724.98

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

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_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+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   10.1342(4)
_cell_length_b                   16.9884(7)
_cell_length_c                   18.0337(7)
_cell_angle_alpha                90
_cell_angle_beta                 94.7900(10)
_cell_angle_gamma                90
_cell_volume                     3093.9(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    6225
_cell_measurement_theta_min      1.650
_cell_measurement_theta_max      28.464

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.556
_exptl_crystal_F_000             1472
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.110
_exptl_absorpt_coefficient_mu    0.767
_shelx_estimated_absorpt_T_min   0.894
_shelx_estimated_absorpt_T_max   0.920
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_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  'sealed tube'
_diffrn_measurement_method       graphite
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            22863
_diffrn_reflns_av_unetI/netI     0.0354
_diffrn_reflns_av_R_equivalents  0.0294
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         1.650
_diffrn_reflns_theta_max         28.464
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             7820
_reflns_number_gt                5899
_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)+(0.0784P)²+6.4750P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   difmap
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7820
_refine_ls_number_parameters     415
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0738
_refine_ls_R_factor_gt           0.0531
_refine_ls_wR_factor_ref         0.1541
_refine_ls_wR_factor_gt          0.1388
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_restrained_S_all      1.022
_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 0.67739(3) 0.12256(2) 0.55401(2) 0.03306(11) Uani 1 1 d . . . . .
N1 N 0.7333(4) 0.0248(2) 0.6412(2) 0.0390(8) Uani 1 1 d . . . . .
O1W O 1.0978(4) -0.1674(3) 0.6248(2) 0.0650(10) Uani 1 1 d . . . . .
C1 C 0.6201(5) 0.2644(3) 0.4378(3) 0.0554(13) Uani 1 1 d . . . . .
H1A H 0.7019 0.2843 0.4612 0.067 Uiso 1 1 d R U . . .
N2 N 0.5851(3) 0.1927(2) 0.4539(2) 0.0394(8) Uani 1 1 d . . . . .
C2 C 0.5461(5) 0.3124(3) 0.3881(3) 0.0563(13) Uani 1 1 d . . . . .
H2A H 0.5773 0.3643 0.3778 0.068 Uiso 1 1 d R U . . .
O2 O 1.4379(3) 0.09713(19) 0.57234(19) 0.0463(7) Uani 1 1 d . . . . .
O3 O 0.8372(3) 0.2071(2) 0.6040(2) 0.0514(8) Uani 1 1 d . . . . .
N3 N 0.7572(4) -0.1315(2) 0.8836(2) 0.0407(8) Uani 1 1 d . . . . .
H3A H 0.7096 -0.1756 0.8883 0.049 Uiso 1 1 d R U . . .
C3 C 0.4276(4) 0.2852(3) 0.3539(2) 0.0366(9) Uani 1 1 d . . . . .
N4 N 0.2672(4) -0.1317(2) 1.1515(2) 0.0392(8) Uani 1 1 d . . . . .
H4A H 0.2543 -0.0844 1.1294 0.047 Uiso 1 1 d R U . . .
C4 C 0.3954(5) 0.2086(3) 0.3678(3) 0.0499(12) Uani 1 1 d . . . . .
H4B H 0.3171 0.1858 0.3430 0.060 Uiso 1 1 d R U . . .
O4 O 0.9359(3) 0.1267(2) 0.5309(2) 0.0534(9) Uani 1 1 d . . . . .
C5 C 0.4760(5) 0.1640(3) 0.4170(3) 0.0490(11) Uani 1 1 d . . . . .
H5A H 0.4539 0.1116 0.4246 0.059 Uiso 1 1 d R U . . .
O5 O 1.5428(3) 0.1944(2) 0.6319(2) 0.0517(9) Uani 1 1 d . . . . .
O6 O 1.1888(3) 0.3222(2) 0.77749(19) 0.0533(9) Uani 1 1 d . . . . .
H6A H 1.2615 0.3204 0.8046 0.080 Uiso 1 1 d R U . . .
C6 C 0.9405(4) 0.1761(3) 0.5821(2) 0.0379(9) Uani 1 1 d . . . . .
O7 O 0.8026(3) -0.00902(19) 0.9245(2) 0.0508(8) Uani 1 1 d . . . . .
C7 C 1.0719(4) 0.1977(2) 0.6220(2) 0.0319(8) Uani 1 1 d . . . . .
C8 C 1.1891(4) 0.1673(2) 0.5990(2) 0.0332(8) Uani 1 1 d . . . . .
H8A H 1.1873 0.1316 0.5577 0.040 Uiso 1 1 d R U . . .
O8 O 0.7137(4) 0.0260(2) 0.4632(2) 0.0631(10) Uani 1 1 d . . . . .
C9 C 1.3100(4) 0.1893(2) 0.6368(2) 0.0335(8) Uani 1 1 d . . . . .
O9 O 0.4065(3) -0.2336(2) 1.1737(2) 0.0553(9) Uani 1 1 d . . . . .
C10 C 1.3111(4) 0.2412(2) 0.6967(2) 0.0364(9) Uani 1 1 d . . . . .
H10A H 1.3940 0.2569 0.7221 0.044 Uiso 1 1 d R U . . .
C11 C 1.1944(4) 0.2705(3) 0.7202(2) 0.0386(9) Uani 1 1 d . . . . .
C12 C 1.0753(4) 0.2486(3) 0.6824(2) 0.0375(9) Uani 1 1 d . . . . .
H12A H 0.9940 0.2695 0.6980 0.045 Uiso 1 1 d R U . . .
C13 C 1.4373(4) 0.1586(3) 0.6119(2) 0.0365(9) Uani 1 1 d . . . . .
C14 C 0.8551(5) -0.0068(3) 0.6512(3) 0.0462(10) Uani 1 1 d . . . . .
H14A H 0.9174 0.0049 0.6154 0.055 Uiso 1 1 d R U . . .
C15 C 0.8945(4) -0.0553(3) 0.7103(3) 0.0424(10) Uani 1 1 d . . . . .
H15A H 0.9829 -0.0760 0.7155 0.051 Uiso 1 1 d R U . . .
C16 C 0.6798(4) -0.0436(3) 0.7504(3) 0.0429(10) Uani 1 1 d . . . . .
H16A H 0.6150 -0.0555 0.7847 0.051 Uiso 1 1 d R U . . .
C17 C 0.6475(4) 0.0046(3) 0.6900(2) 0.0415(9) Uani 1 1 d . . . . .
H17A H 0.5591 0.0251 0.6830 0.050 Uiso 1 1 d R U . . .
C18 C 0.8065(4) -0.0740(2) 0.7620(2) 0.0338(8) Uani 1 1 d . . . . .
C19 C 0.8501(5) -0.1272(3) 0.8266(3) 0.0453(11) Uani 1 1 d . . . . .
H19A H 0.8635 -0.1791 0.8078 0.054 Uiso 1 1 d R U . . .
H19B H 0.9335 -0.1087 0.8493 0.054 Uiso 1 1 d R U . . .
C20 C 0.6640(4) -0.0601(2) 1.0608(2) 0.0364(9) Uani 1 1 d . . . . .
C21 C 0.7399(4) -0.0703(3) 0.9289(2) 0.0400(9) Uani 1 1 d . . . . .
C22 C 0.5281(4) -0.1256(3) 0.9629(3) 0.0420(10) Uani 1 1 d . . . . .
H22A H 0.5099 -0.1387 0.9113 0.050 Uiso 1 1 d R U . . .
C23 C 0.6414(4) -0.0843(2) 0.9852(2) 0.0351(8) Uani 1 1 d . . . . .
C24 C 0.4388(5) -0.1490(3) 1.0145(3) 0.0444(10) Uani 1 1 d . . . . .
H24A H 0.3583 -0.1757 0.9976 0.053 Uiso 1 1 d R U . . .
C25 C 0.4663(4) -0.1345(2) 1.0885(2) 0.0364(9) Uani 1 1 d . . . . .
C26 C 0.3776(4) -0.1703(3) 1.1426(2) 0.0389(9) Uani 1 1 d . . . . .
C27 C 0.5777(4) -0.0887(2) 1.1132(2) 0.0370(9) Uani 1 1 d . . . . .
C28 C 0.6040(5) -0.0692(3) 1.1899(3) 0.0538(12) Uani 1 1 d . . . . .
H28A H 0.5491 -0.0907 1.2257 0.065 Uiso 1 1 d R U . . .
C29 C 0.7036(6) -0.0198(4) 1.2120(3) 0.0743(18) Uani 1 1 d . . . . .
H29A H 0.7195 -0.0060 1.2636 0.089 Uiso 1 1 d R U . . .
C30 C 0.7854(6) 0.0116(4) 1.1598(3) 0.0713(17) Uani 1 1 d . . . . .
H30A H 0.8540 0.0484 1.1758 0.086 Uiso 1 1 d R U . . .
C31 C 0.7685(5) -0.0089(3) 1.0870(3) 0.0516(12) Uani 1 1 d . . . . .
H31A H 0.8275 0.0112 1.0526 0.062 Uiso 1 1 d R U . . .
C32 C 0.1645(4) -0.1629(3) 1.1951(2) 0.0423(10) Uani 1 1 d . . . . .
H32B H 0.0925 -0.1260 1.1943 0.064 Uiso 1 1 d R U . . .
H32C H 0.2012 -0.1704 1.2454 0.064 Uiso 1 1 d R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cd1 O3 2.292(3) . ?
Cd1 N2 2.297(4) . ?
Cd1 N1 2.324(4) . ?
Cd1 O8 2.368(3) . ?
Cd1 O5 2.375(3) 1_455 ?
Cd1 O2 2.514(3) 1_455 ?
N1 C17 1.334(5) . ?
N1 C14 1.344(6) . ?
C1 N2 1.308(6) . ?
C1 C2 1.384(7) . ?
N2 C5 1.334(5) . ?
C2 C3 1.383(6) . ?
O2 C13 1.264(5) . ?
O2 Cd1 2.514(3) 1_655 ?
O3 C6 1.264(5) . ?
N3 C21 1.342(6) . ?
N3 C19 1.452(5) . ?
C3 C4 1.369(6) . ?
C3 C32 1.514(6) 2_556 ?
N4 C26 1.319(6) . ?
N4 C32 1.456(6) . ?
C4 C5 1.381(6) . ?
O4 C6 1.247(6) . ?
O5 C13 1.257(5) . ?
O5 Cd1 2.375(3) 1_655 ?
O6 C11 1.360(5) . ?
C6 C7 1.505(5) . ?
O7 C21 1.227(5) . ?
C7 C12 1.389(6) . ?
C7 C8 1.390(5) . ?
C8 C9 1.403(5) . ?
C9 C10 1.394(6) . ?
C9 C13 1.495(5) . ?
O9 C26 1.235(5) . ?
C10 C11 1.381(6) . ?
C11 C12 1.387(6) . ?
C14 C15 1.380(6) . ?
C15 C18 1.380(6) . ?
C16 C17 1.380(6) . ?
C16 C18 1.384(6) . ?
C18 C19 1.511(6) . ?
C20 C31 1.419(6) . ?
C20 C27 1.425(6) . ?
C20 C23 1.426(6) . ?
C21 C23 1.500(6) . ?
C22 C23 1.376(6) . ?
C22 C24 1.408(6) . ?
C24 C25 1.363(6) . ?
C25 C27 1.413(6) . ?
C25 C26 1.509(6) . ?
C27 C28 1.425(6) . ?
C28 C29 1.347(8) . ?
C29 C30 1.410(9) . ?
C30 C31 1.357(8) . ?
C32 C3 1.514(6) 2_546 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O3 Cd1 N2 102.23(13) . . ?
O3 Cd1 N1 93.32(13) . . ?
N2 Cd1 N1 164.35(13) . . ?
O3 Cd1 O8 124.07(13) . . ?
N2 Cd1 O8 83.84(14) . . ?
N1 Cd1 O8 85.93(14) . . ?
O3 Cd1 O5 82.39(11) . 1_455 ?
N2 Cd1 O5 88.97(13) . 1_455 ?
N1 Cd1 O5 94.98(13) . 1_455 ?
O8 Cd1 O5 153.48(12) . 1_455 ?
O3 Cd1 O2 135.59(11) . 1_455 ?
N2 Cd1 O2 81.85(12) . 1_455 ?
N1 Cd1 O2 88.39(12) . 1_455 ?
O8 Cd1 O2 100.33(12) . 1_455 ?
O5 Cd1 O2 53.29(10) 1_455 1_455 ?
C17 N1 C14 116.8(4) . . ?
C17 N1 Cd1 119.7(3) . . ?
C14 N1 Cd1 123.0(3) . . ?
N2 C1 C2 123.3(4) . . ?
C1 N2 C5 117.3(4) . . ?
C1 N2 Cd1 123.9(3) . . ?
C5 N2 Cd1 117.9(3) . . ?
C3 C2 C1 119.7(4) . . ?
C13 O2 Cd1 89.0(2) . 1_655 ?
C6 O3 Cd1 101.1(3) . . ?
C21 N3 C19 121.2(4) . . ?
C4 C3 C2 116.5(4) . . ?
C4 C3 C32 121.1(4) . 2_556 ?
C2 C3 C32 122.4(4) . 2_556 ?
C26 N4 C32 122.4(4) . . ?
C3 C4 C5 120.2(4) . . ?
N2 C5 C4 122.7(4) . . ?
C13 O5 Cd1 95.7(3) . 1_655 ?
O4 C6 O3 122.1(4) . . ?
O4 C6 C7 119.7(4) . . ?
O3 C6 C7 118.1(4) . . ?
C12 C7 C8 120.0(4) . . ?
C12 C7 C6 119.3(4) . . ?
C8 C7 C6 120.7(4) . . ?
C7 C8 C9 119.3(4) . . ?
C10 C9 C8 119.7(4) . . ?
C10 C9 C13 120.2(4) . . ?
C8 C9 C13 120.1(4) . . ?
C11 C10 C9 120.9(4) . . ?
O6 C11 C10 123.8(4) . . ?
O6 C11 C12 117.1(4) . . ?
C10 C11 C12 119.0(4) . . ?
C11 C12 C7 121.1(4) . . ?
O5 C13 O2 121.2(4) . . ?
O5 C13 C9 118.6(4) . . ?
O2 C13 C9 120.2(4) . . ?
N1 C14 C15 123.1(4) . . ?
C14 C15 C18 119.9(4) . . ?
C17 C16 C18 119.8(4) . . ?
N1 C17 C16 123.3(4) . . ?
C15 C18 C16 117.1(4) . . ?
C15 C18 C19 119.7(4) . . ?
C16 C18 C19 123.2(4) . . ?
N3 C19 C18 114.3(4) . . ?
C31 C20 C27 118.1(4) . . ?
C31 C20 C23 123.4(4) . . ?
C27 C20 C23 118.5(4) . . ?
O7 C21 N3 121.5(4) . . ?
O7 C21 C23 123.9(4) . . ?
N3 C21 C23 114.6(4) . . ?
C23 C22 C24 121.2(4) . . ?
C22 C23 C20 119.4(4) . . ?
C22 C23 C21 118.0(4) . . ?
C20 C23 C21 122.5(4) . . ?
C25 C24 C22 120.4(4) . . ?
C24 C25 C27 120.1(4) . . ?
C24 C25 C26 118.5(4) . . ?
C27 C25 C26 121.4(4) . . ?
O9 C26 N4 123.4(4) . . ?
O9 C26 C25 120.8(4) . . ?
N4 C26 C25 115.7(4) . . ?
C25 C27 C28 121.0(4) . . ?
C25 C27 C20 119.8(4) . . ?
C28 C27 C20 119.2(4) . . ?
C29 C28 C27 120.5(5) . . ?
C28 C29 C30 120.3(5) . . ?
C31 C30 C29 121.0(5) . . ?
C30 C31 C20 120.7(5) . . ?
N4 C32 C3 109.3(3) . 2_546 ?

_refine_diff_density_max         4.846
_refine_diff_density_min         -1.079
_refine_diff_density_rms         0.107

####################################################################### 
# 
# 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_5
_database_code_depnum_ccdc_archive 'CCDC 1952534'
loop_
_audit_author_name
_audit_author_address
'Xiang Pan'
;The Cambridge Crystallographic Data Centre
China
;
_audit_update_record             
;
2019-09-10 deposited with the CCDC.	2019-11-28 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         ?
_chemical_formula_sum            'C33 H28 Cd N4 O7'
_chemical_formula_weight         704.99

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

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_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+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   10.3638(4)
_cell_length_b                   15.7082(5)
_cell_length_c                   18.7438(7)
_cell_angle_alpha                90
_cell_angle_beta                 95.3080(10)
_cell_angle_gamma                90
_cell_volume                     3038.34(19)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    7664
_cell_measurement_theta_min      1.694
_cell_measurement_theta_max      28.458

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.541
_exptl_crystal_F_000             1432
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.110
_exptl_absorpt_coefficient_mu    0.774
_shelx_estimated_absorpt_T_min   0.893
_shelx_estimated_absorpt_T_max   0.920
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_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  'sealed tube'
_diffrn_measurement_method       graphite
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            22491
_diffrn_reflns_av_unetI/netI     0.0285
_diffrn_reflns_av_R_equivalents  0.0243
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         1.694
_diffrn_reflns_theta_max         28.458
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             7649
_reflns_number_gt                6088
_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)+(0.0458P)²+1.2460P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7649
_refine_ls_number_parameters     401
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0468
_refine_ls_R_factor_gt           0.0318
_refine_ls_wR_factor_ref         0.0876
_refine_ls_wR_factor_gt          0.0800
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_restrained_S_all      1.016
_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 -0.15836(2) 0.07456(2) 0.45513(2) 0.03181(6) Uani 1 1 d . . . . .
N1 N 0.7218(2) 0.49619(14) 0.14872(12) 0.0418(5) Uani 1 1 d . . . . .
O1 O 0.8258(2) 0.49229(13) 0.43719(11) 0.0556(5) Uani 1 1 d . . . . .
C1 C 0.6567(3) 0.49945(18) 0.20670(14) 0.0454(6) Uani 1 1 d . . . . .
H1A H 0.5818 0.5323 0.2049 0.054 Uiso 1 1 calc R U . . .
O1W O 0.6168(7) 0.1227(5) 0.6163(4) 0.267(3) Uiso 1 1 d . . . . .
O2 O 0.4490(2) 0.28664(16) 0.70241(15) 0.0792(8) Uani 1 1 d . . . . .
N2 N 0.7731(2) 0.36024(14) 0.39763(12) 0.0443(5) Uani 1 1 d . . . . .
H2B H 0.7256 0.3161 0.4026 0.053 Uiso 1 1 calc R U . . .
C2 C 0.8304(3) 0.4491(2) 0.15299(16) 0.0504(7) Uani 1 1 d . . . . .
H2A H 0.8769 0.4456 0.1130 0.061 Uiso 1 1 calc R U . . .
O3 O 0.62394(16) 0.08719(12) 0.46761(10) 0.0434(4) Uani 1 1 d . . . . .
C3 C 0.8757(3) 0.40579(19) 0.21425(16) 0.0496(7) Uani 1 1 d . . . . .
H3A H 0.9524 0.3748 0.2152 0.060 Uiso 1 1 calc R U . . .
N3 N 0.2896(2) 0.36235(15) 0.64239(13) 0.0479(5) Uani 1 1 d . . . . .
H3B H 0.2720 0.4019 0.6113 0.058 Uiso 1 1 calc R U . . .
O4 O 0.69302(15) 0.18842(12) 0.39924(11) 0.0459(4) Uani 1 1 d . . . . .
N4 N -0.0701(2) 0.17063(14) 0.54116(12) 0.0413(5) Uani 1 1 d . . . . .
C4 C 0.6951(3) 0.45644(18) 0.26956(14) 0.0448(6) Uani 1 1 d . . . . .
H4A H 0.6457 0.4598 0.3084 0.054 Uiso 1 1 calc R U . . .
C5 C 0.8078(2) 0.40829(16) 0.27419(14) 0.0392(6) Uani 1 1 d . . . . .
O5 O 0.1497(2) 0.04190(15) 0.47748(14) 0.0693(7) Uani 1 1 d . . . . .
O6 O 0.01552(16) 0.10921(15) 0.39862(10) 0.0548(5) Uani 1 1 d . . . . .
C6 C 0.8582(3) 0.36085(18) 0.34093(15) 0.0472(6) Uani 1 1 d . . . . .
H6A H 0.8752 0.3024 0.3279 0.057 Uiso 1 1 calc R U . . .
H6B H 0.9401 0.3860 0.3592 0.057 Uiso 1 1 calc R U . . .
C7 C 0.7650(3) 0.42504(17) 0.44255(15) 0.0440(6) Uani 1 1 d . . . . .
C8 C 0.6746(3) 0.41092(16) 0.49974(15) 0.0443(6) Uani 1 1 d . . . . .
C9 C 0.5504(3) 0.3841(2) 0.47917(17) 0.0549(7) Uani 1 1 d . . . . .
H9A H 0.5230 0.3792 0.4307 0.066 Uiso 1 1 calc R U . . .
C10 C 0.4651(3) 0.3641(2) 0.52977(17) 0.0567(8) Uani 1 1 d . . . . .
H10A H 0.3814 0.3466 0.5144 0.068 Uiso 1 1 calc R U . . .
C11 C 0.5014(3) 0.36949(17) 0.60158(16) 0.0462(6) Uani 1 1 d . . . . .
C12 C 0.6288(3) 0.39974(17) 0.62585(15) 0.0433(6) Uani 1 1 d . . . . .
C13 C 0.7151(3) 0.42238(16) 0.57371(15) 0.0432(6) Uani 1 1 d . . . . .
C14 C 0.8401(3) 0.45329(19) 0.59851(16) 0.0502(7) Uani 1 1 d . . . . .
H14A H 0.8976 0.4687 0.5655 0.060 Uiso 1 1 calc R U . . .
C15 C 0.7923(3) 0.4385(2) 0.72042(17) 0.0606(8) Uani 1 1 d . . . . .
H15A H 0.8188 0.4437 0.7690 0.073 Uiso 1 1 calc R U . . .
C16 C 0.8769(3) 0.4608(2) 0.66975(17) 0.0593(8) Uani 1 1 d . . . . .
H16A H 0.9594 0.4809 0.6849 0.071 Uiso 1 1 calc R U . . .
C17 C 0.6716(3) 0.4092(2) 0.69926(16) 0.0548(7) Uani 1 1 d . . . . .
H17A H 0.6160 0.3952 0.7337 0.066 Uiso 1 1 calc R U . . .
C18 C 0.4119(3) 0.33571(18) 0.65392(17) 0.0514(7) Uani 1 1 d . . . . .
C19 C 0.1850(3) 0.3279(2) 0.67981(16) 0.0519(7) Uani 1 1 d . . . . .
H19A H 0.1372 0.3743 0.6991 0.062 Uiso 1 1 calc R U . . .
H19B H 0.2211 0.2933 0.7197 0.062 Uiso 1 1 calc R U . . .
C20 C 0.0933(2) 0.27419(17) 0.63085(14) 0.0393(5) Uani 1 1 d . . . . .
C21 C 0.0373(3) 0.20262(19) 0.65571(15) 0.0512(7) Uani 1 1 d . . . . .
H21A H 0.0530 0.1875 0.7037 0.061 Uiso 1 1 calc R U . . .
C22 C -0.0426(3) 0.1526(2) 0.60969(15) 0.0531(7) Uani 1 1 d . . . . .
H22A H -0.0787 0.1039 0.6279 0.064 Uiso 1 1 calc R U . . .
C23 C -0.0171(3) 0.24172(18) 0.51698(16) 0.0521(7) Uani 1 1 d . . . . .
H23A H -0.0362 0.2564 0.4691 0.063 Uiso 1 1 calc R U . . .
C24 C 0.0635(3) 0.29363(18) 0.55926(16) 0.0564(8) Uani 1 1 d . . . . .
H24A H 0.0983 0.3420 0.5399 0.068 Uiso 1 1 calc R U . . .
C25 C 0.2788(3) 0.3304(3) 0.2782(2) 0.0857(13) Uani 1 1 d . . . . .
H25A H 0.3582 0.3559 0.2661 0.129 Uiso 1 1 calc R U . . .
H25B H 0.2316 0.3088 0.2355 0.129 Uiso 1 1 calc R U . . .
H25C H 0.2274 0.3724 0.2997 0.129 Uiso 1 1 calc R U . . .
C26 C 0.2107(2) 0.21113(16) 0.35610(13) 0.0372(5) Uani 1 1 d . . . . .
H26A H 0.1250 0.2245 0.3412 0.045 Uiso 1 1 calc R U . . .
C27 C 0.3091(2) 0.25853(17) 0.33019(15) 0.0429(6) Uani 1 1 d . . . . .
C28 C 0.4362(2) 0.23596(15) 0.35237(14) 0.0372(5) Uani 1 1 d . . . . .
H28A H 0.5039 0.2655 0.3343 0.045 Uiso 1 1 calc R U . . .
C29 C 0.4644(2) 0.17019(14) 0.40101(12) 0.0300(5) Uani 1 1 d . . . . .
C30 C 0.3643(2) 0.12432(14) 0.42668(12) 0.0300(5) Uani 1 1 d . . . . .
H30A H 0.3825 0.0803 0.4592 0.036 Uiso 1 1 calc R U . . .
C31 C 0.2366(2) 0.14435(14) 0.40359(12) 0.0300(5) Uani 1 1 d . . . . .
C32 C 0.1261(2) 0.09368(16) 0.42859(14) 0.0367(5) Uani 1 1 d . . . . .
C33 C 0.6034(2) 0.14784(15) 0.42452(13) 0.0331(5) 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 O5 2.220(2) 3_556 ?
Cd1 O6 2.2402(18) . ?
Cd1 O3 2.2984(17) 1_455 ?
Cd1 N4 2.332(2) . ?
Cd1 N1 2.345(2) 2_545 ?
Cd1 O4 2.5239(18) 1_455 ?
Cd1 C33 2.737(2) 1_455 ?
N1 C1 1.332(3) . ?
N1 C2 1.343(3) . ?
N1 Cd1 2.345(2) 2 ?
O1 C7 1.239(3) . ?
C1 C4 1.384(4) . ?
O2 C18 1.226(4) . ?
N2 C7 1.329(4) . ?
N2 C6 1.442(4) . ?
C2 C3 1.379(4) . ?
O3 C33 1.254(3) . ?
O3 Cd1 2.2984(17) 1_655 ?
C3 C5 1.380(4) . ?
N3 C18 1.333(4) . ?
N3 C19 1.449(4) . ?
O4 C33 1.255(3) . ?
O4 Cd1 2.5239(18) 1_655 ?
N4 C22 1.321(3) . ?
N4 C23 1.342(4) . ?
C4 C5 1.388(4) . ?
C5 C6 1.507(3) . ?
O5 C32 1.233(3) . ?
O5 Cd1 2.220(2) 3_556 ?
O6 C32 1.253(3) . ?
C7 C8 1.504(4) . ?
C8 C9 1.375(4) . ?
C8 C13 1.422(4) . ?
C9 C10 1.391(4) . ?
C10 C11 1.366(4) . ?
C11 C12 1.436(4) . ?
C11 C18 1.508(4) . ?
C12 C17 1.414(4) . ?
C12 C13 1.430(4) . ?
C13 C14 1.421(4) . ?
C14 C16 1.360(4) . ?
C15 C17 1.357(4) . ?
C15 C16 1.396(5) . ?
C19 C20 1.515(3) . ?
C20 C21 1.367(4) . ?
C20 C24 1.383(4) . ?
C21 C22 1.384(4) . ?
C23 C24 1.367(4) . ?
C25 C27 1.506(4) . ?
C26 C31 1.386(3) . ?
C26 C27 1.387(3) . ?
C27 C28 1.390(3) . ?
C28 C29 1.391(3) . ?
C29 C30 1.386(3) . ?
C29 C33 1.508(3) . ?
C30 C31 1.390(3) . ?
C31 C32 1.504(3) . ?
C33 Cd1 2.737(2) 1_655 ?

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
O5 Cd1 O6 118.51(8) 3_556 . ?
O5 Cd1 O3 90.08(7) 3_556 1_455 ?
O6 Cd1 O3 150.15(7) . 1_455 ?
O5 Cd1 N4 98.46(9) 3_556 . ?
O6 Cd1 N4 83.60(8) . . ?
O3 Cd1 N4 101.51(7) 1_455 . ?
O5 Cd1 N1 91.90(9) 3_556 2_545 ?
O6 Cd1 N1 84.90(7) . 2_545 ?
O3 Cd1 N1 85.83(7) 1_455 2_545 ?
N4 Cd1 N1 167.23(8) . 2_545 ?
O5 Cd1 O4 144.19(7) 3_556 1_455 ?
O6 Cd1 O4 96.79(7) . 1_455 ?
O3 Cd1 O4 54.12(6) 1_455 1_455 ?
N4 Cd1 O4 90.78(7) . 1_455 ?
N1 Cd1 O4 85.07(7) 2_545 1_455 ?
O5 Cd1 C33 116.99(8) 3_556 1_455 ?
O6 Cd1 C33 123.25(8) . 1_455 ?
O3 Cd1 C33 27.10(6) 1_455 1_455 ?
N4 Cd1 C33 99.28(7) . 1_455 ?
N1 Cd1 C33 82.44(7) 2_545 1_455 ?
O4 Cd1 C33 27.22(6) 1_455 1_455 ?
C1 N1 C2 117.2(2) . . ?
C1 N1 Cd1 122.19(17) . 2 ?
C2 N1 Cd1 120.51(18) . 2 ?
N1 C1 C4 123.3(2) . . ?
C7 N2 C6 122.7(2) . . ?
N1 C2 C3 122.7(3) . . ?
C33 O3 Cd1 96.31(14) . 1_655 ?
C2 C3 C5 120.2(3) . . ?
C18 N3 C19 123.1(3) . . ?
C33 O4 Cd1 85.88(14) . 1_655 ?
C22 N4 C23 116.7(2) . . ?
C22 N4 Cd1 124.71(19) . . ?
C23 N4 Cd1 116.84(18) . . ?
C1 C4 C5 119.5(3) . . ?
C3 C5 C4 117.0(2) . . ?
C3 C5 C6 119.9(2) . . ?
C4 C5 C6 123.1(3) . . ?
C32 O5 Cd1 164.0(2) . 3_556 ?
C32 O6 Cd1 118.90(17) . . ?
N2 C6 C5 115.2(2) . . ?
O1 C7 N2 122.7(3) . . ?
O1 C7 C8 122.6(3) . . ?
N2 C7 C8 114.7(2) . . ?
C9 C8 C13 119.7(3) . . ?
C9 C8 C7 118.3(3) . . ?
C13 C8 C7 121.9(2) . . ?
C8 C9 C10 121.0(3) . . ?
C11 C10 C9 121.5(3) . . ?
C10 C11 C12 119.6(3) . . ?
C10 C11 C18 119.3(2) . . ?
C12 C11 C18 120.9(3) . . ?
C17 C12 C13 118.6(2) . . ?
C17 C12 C11 122.7(3) . . ?
C13 C12 C11 118.7(2) . . ?
C14 C13 C8 122.7(3) . . ?
C14 C13 C12 118.1(3) . . ?
C8 C13 C12 119.2(2) . . ?
C16 C14 C13 121.1(3) . . ?
C17 C15 C16 120.4(3) . . ?
C14 C16 C15 120.6(3) . . ?
C15 C17 C12 121.2(3) . . ?
O2 C18 N3 123.1(3) . . ?
O2 C18 C11 122.2(3) . . ?
N3 C18 C11 114.7(3) . . ?
N3 C19 C20 111.7(2) . . ?
C21 C20 C24 116.7(2) . . ?
C21 C20 C19 120.9(2) . . ?
C24 C20 C19 122.4(2) . . ?
C20 C21 C22 120.2(3) . . ?
N4 C22 C21 123.2(3) . . ?
N4 C23 C24 123.2(3) . . ?
C23 C24 C20 120.0(3) . . ?
C31 C26 C27 121.8(2) . . ?
C26 C27 C28 117.8(2) . . ?
C26 C27 C25 120.9(2) . . ?
C28 C27 C25 121.3(2) . . ?
C27 C28 C29 121.4(2) . . ?
C30 C29 C28 119.7(2) . . ?
C30 C29 C33 120.2(2) . . ?
C28 C29 C33 120.1(2) . . ?
C29 C30 C31 119.8(2) . . ?
C26 C31 C30 119.6(2) . . ?
C26 C31 C32 119.5(2) . . ?
C30 C31 C32 120.9(2) . . ?
O5 C32 O6 124.9(2) . . ?
O5 C32 C31 118.4(2) . . ?
O6 C32 C31 116.6(2) . . ?
O3 C33 O4 122.8(2) . . ?
O3 C33 C29 117.8(2) . . ?
O4 C33 C29 119.5(2) . . ?
O3 C33 Cd1 56.59(11) . 1_655 ?
O4 C33 Cd1 66.90(12) . 1_655 ?
C29 C33 Cd1 167.95(16) . 1_655 ?

_refine_diff_density_max         0.656
_refine_diff_density_min         -0.599
_refine_diff_density_rms         0.063

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

data_3
_database_code_depnum_ccdc_archive 'CCDC 1952532'
loop_
_audit_author_name
_audit_author_address
'Xiang Pan'
;The Cambridge Crystallographic Data Centre
China
;
_audit_update_record             
;
2019-09-10 deposited with the CCDC.	2019-11-28 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         ?
_chemical_formula_sum            'C32 H30 Cd N4 O6'
_chemical_formula_weight         679.00

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

_space_group_crystal_system      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                   11.0284(5)
_cell_length_b                   16.3787(8)
_cell_length_c                   15.7857(8)
_cell_angle_alpha                90
_cell_angle_beta                 93.1320(10)
_cell_angle_gamma                90
_cell_volume                     2847.1(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    7492
_cell_measurement_theta_min      1.793
_cell_measurement_theta_max      28.348

_exptl_crystal_description       BLOCK
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.584
_exptl_crystal_F_000             1384
_exptl_transmission_factor_min   0.887
_exptl_transmission_factor_max   0.915
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.110
_exptl_absorpt_coefficient_mu    0.820
_shelx_estimated_absorpt_T_min   0.887
_shelx_estimated_absorpt_T_max   0.915
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_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  'sealed tube'
_diffrn_measurement_method       graphite
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            20701
_diffrn_reflns_av_unetI/netI     0.0284
_diffrn_reflns_av_R_equivalents  0.0254
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         1.793
_diffrn_reflns_theta_max         28.348
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             7093
_reflns_number_gt                5703
_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)+(0.0544P)²+3.4488P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7093
_refine_ls_number_parameters     388
_refine_ls_number_restraints     670
_refine_ls_R_factor_all          0.0518
_refine_ls_R_factor_gt           0.0388
_refine_ls_wR_factor_ref         0.1096
_refine_ls_wR_factor_gt          0.1015
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_restrained_S_all      1.186
_refine_ls_shift/su_max          0.003
_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 -0.17792(2) 0.31436(2) 0.35024(2) 0.03210(8) Uani 1 1 d . . . . .
O1 O -0.3144(3) 0.19441(17) 0.36810(15) 0.0538(7) Uani 1 1 d . . . . .
N1 N -0.0584(3) 0.23750(16) 0.26344(15) 0.0379(6) Uani 1 1 d . . . . .
C1 C -0.0166(3) 0.1635(2) 0.28544(18) 0.0373(7) Uani 1 1 d . U . . .
H1A H -0.0250 0.1459 0.3408 0.045 Uiso 1 1 d R U . . .
O2 O -0.1505(2) 0.20873(15) 0.45148(14) 0.0414(5) Uani 1 1 d . . . . .
N2 N 0.1720(2) 0.11866(16) 0.01944(14) 0.0345(5) Uani 1 1 d . . . . .
H2A H 0.2476 0.1296 0.0296 0.041 Uiso 1 1 d R U . . .
C2 C -0.0411(4) 0.2622(2) 0.1845(2) 0.0491(8) Uani 1 1 d . U . . .
H2B H -0.0686 0.3138 0.1682 0.059 Uiso 1 1 d R U . . .
O3 O -0.3304(3) 0.14189(19) 0.75053(17) 0.0635(8) Uani 1 1 d . . . . .
C3 C 0.0147(3) 0.2150(2) 0.12541(19) 0.0452(7) Uani 1 1 d . U . . .
H3A H 0.0269 0.2354 0.0716 0.054 Uiso 1 1 d R U . . .
N3 N 0.7238(2) 0.37697(17) -0.53782(17) 0.0394(6) Uani 1 1 d . U . . .
O4 O -0.1633(2) 0.07116(14) 0.75724(15) 0.0453(5) Uani 1 1 d . . . . .
C4 C 0.0388(3) 0.11225(19) 0.22983(18) 0.0365(6) Uani 1 1 d . U . . .
H4B H 0.0661 0.0610 0.2477 0.044 Uiso 1 1 d R U . . .
N4 N 0.5114(2) 0.3615(2) -0.25837(17) 0.0446(7) Uani 1 1 d . U . . .
H4A H 0.5535 0.3394 -0.2171 0.054 Uiso 1 1 d R U . . .
O5 O 0.01380(19) 0.12395(15) -0.07695(13) 0.0385(5) Uani 1 1 d . . . . .
C5 C 0.0536(3) 0.13764(18) 0.14720(17) 0.0312(6) Uani 1 1 d . U . . .
O6 O 0.3466(2) 0.35502(18) -0.34641(16) 0.0559(7) Uani 1 1 d . . . . .
C6 C 0.1067(3) 0.07889(19) 0.08573(17) 0.0363(6) Uani 1 1 d . U . . .
H6A H 0.1617 0.0423 0.1171 0.044 Uiso 1 1 d R U . . .
H6B H 0.0417 0.0462 0.0594 0.044 Uiso 1 1 d R U . . .
C7 C 0.1209(3) 0.13873(18) -0.05658(16) 0.0311(6) Uani 1 1 d . U . . .
C8 C 0.2044(3) 0.18112(18) -0.11488(17) 0.0318(6) Uani 1 1 d . U . . .
C9 C 0.2090(3) 0.15632(19) -0.20138(17) 0.0327(6) Uani 1 1 d . U . . .
C10 C 0.1447(3) 0.0878(2) -0.2349(2) 0.0444(7) Uani 1 1 d . U . . .
H10A H 0.0950 0.0581 -0.2004 0.053 Uiso 1 1 d R U . . .
C11 C 0.1538(4) 0.0650(2) -0.3174(2) 0.0562(9) Uani 1 1 d . U . . .
H11A H 0.1126 0.0189 -0.3379 0.067 Uiso 1 1 d R U . . .
C12 C 0.2266(4) 0.1092(2) -0.3707(2) 0.0559(9) Uani 1 1 d . U . . .
H12A H 0.2317 0.0931 -0.4269 0.067 Uiso 1 1 d R U . . .
C13 C 0.2889(3) 0.1760(2) -0.3416(2) 0.0446(7) Uani 1 1 d . U . . .
H13A H 0.3369 0.2049 -0.3778 0.053 Uiso 1 1 d R U . . .
C14 C 0.2818(3) 0.20202(19) -0.25612(18) 0.0338(6) Uani 1 1 d . U . . .
C15 C 0.3448(3) 0.2905(2) -0.13919(18) 0.0375(6) Uani 1 1 d . U . . .
H15A H 0.3903 0.3344 -0.1177 0.045 Uiso 1 1 d R U . . .
C16 C 0.2740(3) 0.2451(2) -0.08493(18) 0.0367(6) Uani 1 1 d . U . . .
H16A H 0.2753 0.2583 -0.0276 0.044 Uiso 1 1 d R U . . .
C17 C 0.3470(3) 0.2715(2) -0.22350(18) 0.0334(6) Uani 1 1 d . U . . .
C18 C 0.4036(3) 0.3317(2) -0.28206(19) 0.0370(6) Uani 1 1 d . U . . .
C19 C 0.5587(4) 0.4318(3) -0.3026(2) 0.0575(9) Uani 1 1 d . U . . .
H19A H 0.6188 0.4587 -0.2651 0.069 Uiso 1 1 d R U . . .
H19B H 0.4930 0.4702 -0.3147 0.069 Uiso 1 1 d R U . . .
C20 C 0.6159(3) 0.4112(2) -0.3855(2) 0.0434(7) Uani 1 1 d . U . . .
C21 C 0.7292(4) 0.4054(5) -0.3921(3) 0.1039(15) Uani 1 1 d . U . . .
H21A H 0.7801 0.4115 -0.3436 0.125 Uiso 1 1 d R U . . .
C22 C 0.7806(4) 0.3897(5) -0.4685(3) 0.1082(15) Uani 1 1 d . U . . .
H22A H 0.8648 0.3924 -0.4684 0.130 Uiso 1 1 d R U . . .
C23 C 0.5531(5) 0.4027(5) -0.4612(3) 0.1168(15) Uani 1 1 d . U . . .
H23A H 0.4697 0.4119 -0.4644 0.140 Uiso 1 1 d R U . . .
C24 C 0.6110(5) 0.3843(6) -0.5356(3) 0.1195(17) Uani 1 1 d . U . . .
H24A H 0.5636 0.3771 -0.5856 0.143 Uiso 1 1 calc R U . . .
C25 C -0.2478(3) 0.17262(19) 0.43095(18) 0.0354(6) Uani 1 1 d . U . . .
C26 C -0.1844(3) 0.06195(19) 0.53657(18) 0.0371(6) Uani 1 1 d . U . . .
H26A H -0.1397 0.1033 0.5693 0.045 Uiso 1 1 calc R U . . .
H26B H -0.1295 0.0377 0.4977 0.045 Uiso 1 1 calc R U . . .
C27 C -0.2679(3) 0.08483(19) 0.72542(17) 0.0349(6) Uani 1 1 d . U . . .
C28 C -0.2268(4) -0.0038(2) 0.59644(19) 0.0483(8) Uani 1 1 d . U . . .
H28A H -0.1573 -0.0246 0.6300 0.058 Uiso 1 1 calc R U . . .
H28B H -0.2617 -0.0487 0.5633 0.058 Uiso 1 1 calc R U . . .
C29 C -0.3209(3) 0.0282(2) 0.65586(17) 0.0434(7) Uani 1 1 d . U . . .
H29A H -0.3536 -0.0194 0.6844 0.052 Uiso 1 1 calc R U . . .
C30 C -0.4261(3) 0.0671(3) 0.6046(2) 0.0542(9) Uani 1 1 d . U . . .
H30A H -0.4826 0.0903 0.6430 0.065 Uiso 1 1 calc R U . . .
H30B H -0.4688 0.0253 0.5711 0.065 Uiso 1 1 calc R U . . .
C31 C -0.3836(3) 0.1337(3) 0.5458(2) 0.0475(8) Uani 1 1 d . U . . .
H31A H -0.3487 0.1782 0.5797 0.057 Uiso 1 1 calc R U . . .
H31B H -0.4530 0.1550 0.5124 0.057 Uiso 1 1 calc R U . . .
C32 C -0.2888(3) 0.1023(2) 0.48580(17) 0.0366(6) Uani 1 1 d . U . . .
H32A H -0.3277 0.0611 0.4484 0.044 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 N1 2.324(3) . ?
Cd1 O3 2.351(3) 4_565 ?
Cd1 N3 2.358(3) 1_456 ?
Cd1 O2 2.363(2) . ?
Cd1 O4 2.392(2) 4_565 ?
Cd1 O1 2.500(3) . ?
Cd1 O5 2.559(2) 4_566 ?
Cd1 C27 2.717(3) 4_565 ?
O1 C25 1.254(4) . ?
N1 C2 1.334(4) . ?
N1 C1 1.336(4) . ?
C1 C4 1.381(4) . ?
O2 C25 1.253(4) . ?
N2 C7 1.338(4) . ?
N2 C6 1.456(4) . ?
C2 C3 1.382(4) . ?
O3 C27 1.239(4) . ?
O3 Cd1 2.351(3) 4_566 ?
C3 C5 1.375(4) . ?
N3 C22 1.248(5) . ?
N3 C24 1.252(6) . ?
N3 Cd1 2.358(3) 1_654 ?
O4 C27 1.253(4) . ?
O4 Cd1 2.392(2) 4_566 ?
C4 C5 1.387(4) . ?
N4 C18 1.320(4) . ?
N4 C19 1.458(5) . ?
O5 C7 1.231(4) . ?
O5 Cd1 2.559(2) 4_565 ?
C5 C6 1.507(4) . ?
O6 C18 1.226(4) . ?
C7 C8 1.507(4) . ?
C8 C16 1.367(4) . ?
C8 C9 1.428(4) . ?
C9 C10 1.415(4) . ?
C9 C14 1.424(4) . ?
C10 C11 1.364(4) . ?
C11 C12 1.397(5) . ?
C12 C13 1.359(5) . ?
C13 C14 1.421(4) . ?
C14 C17 1.428(4) . ?
C15 C17 1.368(4) . ?
C15 C16 1.404(4) . ?
C17 C18 1.509(4) . ?
C19 C20 1.520(5) . ?
C20 C21 1.263(6) . ?
C20 C23 1.356(6) . ?
C21 C22 1.385(6) . ?
C23 C24 1.400(7) . ?
C25 C32 1.524(4) . ?
C26 C32 1.519(4) . ?
C26 C28 1.523(4) . ?
C27 C29 1.528(4) . ?
C27 Cd1 2.717(3) 4_566 ?
C28 C29 1.529(5) . ?
C29 C30 1.518(5) . ?
C30 C31 1.523(5) . ?
C31 C32 1.537(5) . ?

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 O3 100.28(11) . 4_565 ?
N1 Cd1 N3 167.61(9) . 1_456 ?
O3 Cd1 N3 91.59(10) 4_565 1_456 ?
N1 Cd1 O2 86.92(8) . . ?
O3 Cd1 O2 137.42(9) 4_565 . ?
N3 Cd1 O2 81.89(9) 1_456 . ?
N1 Cd1 O4 90.20(9) . 4_565 ?
O3 Cd1 O4 54.54(9) 4_565 4_565 ?
N3 Cd1 O4 99.67(9) 1_456 4_565 ?
O2 Cd1 O4 168.04(8) . 4_565 ?
N1 Cd1 O1 90.31(10) . . ?
O3 Cd1 O1 84.38(9) 4_565 . ?
N3 Cd1 O1 87.30(10) 1_456 . ?
O2 Cd1 O1 53.44(8) . . ?
O4 Cd1 O1 138.26(8) 4_565 . ?
N1 Cd1 O5 89.84(9) . 4_566 ?
O3 Cd1 O5 136.34(9) 4_565 4_566 ?
N3 Cd1 O5 83.93(8) 1_456 4_566 ?
O2 Cd1 O5 85.01(8) . 4_566 ?
O4 Cd1 O5 83.37(8) 4_565 4_566 ?
O1 Cd1 O5 138.37(7) . 4_566 ?
N1 Cd1 C27 95.64(9) . 4_565 ?
O3 Cd1 C27 27.08(9) 4_565 4_565 ?
N3 Cd1 C27 96.57(9) 1_456 4_565 ?
O2 Cd1 C27 164.49(9) . 4_565 ?
O4 Cd1 C27 27.46(9) 4_565 4_565 ?
O1 Cd1 C27 111.15(9) . 4_565 ?
O5 Cd1 C27 110.25(9) 4_566 4_565 ?
C25 O1 Cd1 89.0(2) . . ?
C2 N1 C1 117.0(3) . . ?
C2 N1 Cd1 120.1(2) . . ?
C1 N1 Cd1 122.48(19) . . ?
N1 C1 C4 123.0(3) . . ?
C25 O2 Cd1 95.41(18) . . ?
C7 N2 C6 123.6(3) . . ?
N1 C2 C3 123.5(3) . . ?
C27 O3 Cd1 93.1(2) . 4_566 ?
C5 C3 C2 119.4(3) . . ?
C22 N3 C24 114.3(4) . . ?
C22 N3 Cd1 120.0(3) . 1_654 ?
C24 N3 Cd1 124.1(3) . 1_654 ?
C27 O4 Cd1 90.84(18) . 4_566 ?
C1 C4 C5 119.6(3) . . ?
C18 N4 C19 119.8(3) . . ?
C7 O5 Cd1 142.9(2) . 4_565 ?
C3 C5 C4 117.4(3) . . ?
C3 C5 C6 123.6(2) . . ?
C4 C5 C6 118.9(3) . . ?
N2 C6 C5 113.7(3) . . ?
O5 C7 N2 122.5(3) . . ?
O5 C7 C8 122.8(3) . . ?
N2 C7 C8 114.8(3) . . ?
C16 C8 C9 120.0(3) . . ?
C16 C8 C7 119.5(2) . . ?
C9 C8 C7 120.5(3) . . ?
C10 C9 C14 118.6(3) . . ?
C10 C9 C8 122.7(3) . . ?
C14 C9 C8 118.8(3) . . ?
C11 C10 C9 120.8(3) . . ?
C10 C11 C12 120.6(3) . . ?
C13 C12 C11 120.6(3) . . ?
C12 C13 C14 120.7(3) . . ?
C13 C14 C9 118.7(3) . . ?
C13 C14 C17 121.9(3) . . ?
C9 C14 C17 119.3(2) . . ?
C17 C15 C16 120.9(3) . . ?
C8 C16 C15 121.0(3) . . ?
C15 C17 C14 119.8(3) . . ?
C15 C17 C18 118.5(3) . . ?
C14 C17 C18 121.1(3) . . ?
O6 C18 N4 122.2(3) . . ?
O6 C18 C17 120.0(3) . . ?
N4 C18 C17 117.6(3) . . ?
N4 C19 C20 114.4(3) . . ?
C21 C20 C23 112.3(4) . . ?
C21 C20 C19 123.1(4) . . ?
C23 C20 C19 124.4(4) . . ?
C20 C21 C22 122.7(4) . . ?
N3 C22 C21 125.8(4) . . ?
C20 C23 C24 121.8(5) . . ?
N3 C24 C23 122.9(5) . . ?
O2 C25 O1 121.8(3) . . ?
O2 C25 C32 119.1(3) . . ?
O1 C25 C32 119.0(3) . . ?
C32 C26 C28 112.7(3) . . ?
O3 C27 O4 121.5(3) . . ?
O3 C27 C29 119.4(3) . . ?
O4 C27 C29 119.1(3) . . ?
O3 C27 Cd1 59.79(17) . 4_566 ?
O4 C27 Cd1 61.70(16) . 4_566 ?
C29 C27 Cd1 178.9(2) . 4_566 ?
C26 C28 C29 112.4(3) . . ?
C30 C29 C27 112.3(3) . . ?
C30 C29 C28 110.0(3) . . ?
C27 C29 C28 113.8(3) . . ?
C29 C30 C31 111.9(3) . . ?
C30 C31 C32 112.2(3) . . ?
C26 C32 C25 112.9(3) . . ?
C26 C32 C31 110.0(2) . . ?
C25 C32 C31 109.3(3) . . ?

_refine_diff_density_max         1.049
_refine_diff_density_min         -1.374
_refine_diff_density_rms         0.082

