# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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_1cyy12b
_database_code_depnum_ccdc_archive 'CCDC 1992860'
loop_
_audit_author_name
_audit_author_address
'Xiao-Feng Wang'
;University of South China
China
;
_audit_update_record             
;
2020-03-26 deposited with the CCDC.	2020-05-26 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 H20 Cd2 N4 O8'
_chemical_formula_weight         813.32

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                   11.2212(14)
_cell_length_b                   20.067(3)
_cell_length_c                   13.8260(17)
_cell_angle_alpha                90
_cell_angle_beta                 107.713(4)
_cell_angle_gamma                90
_cell_volume                     2965.8(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    9901
_cell_measurement_theta_min      2.78
_cell_measurement_theta_max      27.56

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.822
_exptl_crystal_F_000             1600
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.080
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.060
_exptl_absorpt_coefficient_mu    1.494
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6816
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            63563
_diffrn_reflns_av_unetI/netI     0.0151
_diffrn_reflns_av_R_equivalents  0.0269
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.293
_diffrn_reflns_theta_max         27.601
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measured_fraction_theta_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_point_group_measured_fraction_full 0.994
_reflns_number_total             6818
_reflns_number_gt                6210
_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)+(0.0256P)²+1.9858P] 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         6818
_refine_ls_number_parameters     434
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0273
_refine_ls_R_factor_gt           0.0230
_refine_ls_wR_factor_ref         0.0582
_refine_ls_wR_factor_gt          0.0561
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_restrained_S_all      1.041
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd -0.68699(2) 0.37310(2) 0.20268(2) 0.03331(5) Uani 1 1 d . . . . .
Cd2 Cd -0.33591(2) 0.38491(2) 0.30153(2) 0.03373(5) Uani 1 1 d . . . . .
O1 O -0.51845(14) 0.39733(7) 0.34252(11) 0.0421(3) Uani 1 1 d . . . . .
O2 O -0.67880(16) 0.45531(8) 0.35527(13) 0.0559(4) Uani 1 1 d . . . . .
O3 O -0.87981(17) 0.39615(9) 0.07863(16) 0.0654(5) Uani 1 1 d . . . . .
O4 O -0.74235(17) 0.47601(8) 0.12380(14) 0.0597(5) Uani 1 1 d . . . . .
O5 O -0.39367(19) 0.46197(8) 0.17772(13) 0.0625(5) Uani 1 1 d . . . . .
O6 O -0.53029(16) 0.38211(7) 0.11888(12) 0.0439(4) Uani 1 1 d . . . . .
O7 O -0.2122(8) 0.4098(5) 0.4573(5) 0.084(3) Uani 0.397(8) 1 d . . P A 1
O8 O -0.1424(8) 0.4502(4) 0.3398(4) 0.084(3) Uani 0.397(8) 1 d . . P A 1
O7' O -0.2175(4) 0.47214(15) 0.3850(4) 0.077(2) Uani 0.603(8) 1 d . . P A 2
O8' O -0.1482(5) 0.37896(19) 0.4523(4) 0.0731(16) Uani 0.603(8) 1 d . . P A 2
N1 N -0.67150(17) 0.25961(8) 0.16923(14) 0.0403(4) Uani 1 1 d . . . . .
N2 N -0.79455(17) 0.31094(9) 0.29493(13) 0.0417(4) Uani 1 1 d . . . . .
N3 N -0.36243(16) 0.27219(8) 0.33501(13) 0.0372(4) Uani 1 1 d . . . . .
N4 N -0.23326(17) 0.32050(9) 0.21182(13) 0.0408(4) Uani 1 1 d . . . . .
C1 C -0.8485(2) 0.45578(12) 0.07774(18) 0.0477(5) Uani 1 1 d . . . . .
C2 C -0.9417(2) 0.50599(13) 0.0205(2) 0.0562(6) Uani 1 1 d . . . . .
H2A H -0.9131 0.5488 0.0143 0.067 Uiso 1 1 calc R U . . .
C3 C -0.5670(2) 0.44225(9) 0.38536(15) 0.0363(4) Uani 1 1 d . . . . .
C4 C -0.4805(2) 0.47674(10) 0.47499(15) 0.0372(4) Uani 1 1 d . . . . .
H4A H -0.3964 0.4649 0.4961 0.045 Uiso 1 1 calc R U . . .
C5 C -0.4814(2) 0.43744(10) 0.10964(15) 0.0389(5) Uani 1 1 d . . . . .
C6 C -0.5287(2) 0.47399(9) 0.01165(15) 0.0364(4) Uani 1 1 d . . . . .
H6A H -0.6024 0.4594 -0.0354 0.044 Uiso 1 1 calc R U . . .
C7 C -0.1362(2) 0.44095(12) 0.4391(2) 0.0524(6) Uani 1 1 d . . . . .
C8 C -0.0260(3) 0.47446(15) 0.5078(2) 0.0738(9) Uani 1 1 d . . . . .
H8A H 0.0086 0.4545 0.5708 0.089 Uiso 1 1 calc R U . . .
C9 C -0.6118(3) 0.23462(12) 0.1086(2) 0.0566(6) Uani 1 1 d . . . . .
H9A H -0.5726 0.2638 0.0757 0.068 Uiso 1 1 calc R U . . .
C10 C -0.6051(3) 0.16638(14) 0.0917(2) 0.0725(8) Uani 1 1 d . . . . .
H10A H -0.5619 0.1508 0.0486 0.087 Uiso 1 1 calc R U . . .
C11 C -0.6618(3) 0.12311(12) 0.1386(3) 0.0699(9) Uani 1 1 d . . . . .
H11A H -0.6588 0.0776 0.1271 0.084 Uiso 1 1 calc R U . . .
C12 C -0.7251(2) 0.14728(12) 0.2043(2) 0.0528(6) Uani 1 1 d . . . . .
C13 C -0.7845(3) 0.10448(13) 0.2586(2) 0.0679(8) Uani 1 1 d . . . . .
H13A H -0.7816 0.0585 0.2508 0.081 Uiso 1 1 calc R U . . .
C14 C -0.8439(3) 0.12994(13) 0.3203(3) 0.0726(9) Uani 1 1 d . . . . .
H14A H -0.8820 0.1012 0.3547 0.087 Uiso 1 1 calc R U . . .
C15 C -0.8507(3) 0.20000(13) 0.3351(2) 0.0563(6) Uani 1 1 d . . . . .
C16 C -0.9149(3) 0.22902(16) 0.3970(2) 0.0759(9) Uani 1 1 d . . . . .
H16A H -0.9542 0.2021 0.4328 0.091 Uiso 1 1 calc R U . . .
C17 C -0.9197(3) 0.29589(16) 0.4045(2) 0.0757(9) Uani 1 1 d . . . . .
H17A H -0.9643 0.3152 0.4440 0.091 Uiso 1 1 calc R U . . .
C18 C -0.8578(3) 0.33591(14) 0.3529(2) 0.0584(6) Uani 1 1 d . . . . .
H18A H -0.8610 0.3819 0.3596 0.070 Uiso 1 1 calc R U . . .
C19 C -0.7282(2) 0.21683(10) 0.21728(16) 0.0390(4) Uani 1 1 d . . . . .
C20 C -0.7925(2) 0.24394(11) 0.28388(16) 0.0406(5) Uani 1 1 d . . . . .
C21 C -0.4225(2) 0.24857(12) 0.39621(19) 0.0507(6) Uani 1 1 d . . . . .
H21A H -0.4596 0.2787 0.4294 0.061 Uiso 1 1 calc R U . . .
C22 C -0.4330(3) 0.18072(13) 0.4135(2) 0.0646(7) Uani 1 1 d . . . . .
H22A H -0.4758 0.1662 0.4576 0.078 Uiso 1 1 calc R U . . .
C23 C -0.3802(3) 0.13616(12) 0.3653(2) 0.0641(8) Uani 1 1 d . . . . .
H23A H -0.3868 0.0907 0.3758 0.077 Uiso 1 1 calc R U . . .
C24 C -0.3156(2) 0.15888(11) 0.29951(18) 0.0498(6) Uani 1 1 d . . . . .
C25 C -0.2594(3) 0.11471(13) 0.2446(2) 0.0678(8) Uani 1 1 d . . . . .
H25A H -0.2653 0.0689 0.2519 0.081 Uiso 1 1 calc R U . . .
C26 C -0.1989(3) 0.13888(14) 0.1830(2) 0.0692(8) Uani 1 1 d . . . . .
H26A H -0.1640 0.1093 0.1473 0.083 Uiso 1 1 calc R U . . .
C27 C -0.1861(2) 0.20869(13) 0.1701(2) 0.0541(6) Uani 1 1 d . . . . .
C28 C -0.1177(3) 0.23650(16) 0.1101(2) 0.0717(8) Uani 1 1 d . . . . .
H28A H -0.0796 0.2087 0.0744 0.086 Uiso 1 1 calc R U . . .
C29 C -0.1070(3) 0.30329(16) 0.1039(2) 0.0742(9) Uani 1 1 d . . . . .
H29A H -0.0595 0.3217 0.0659 0.089 Uiso 1 1 calc R U . . .
C30 C -0.1676(3) 0.34408(14) 0.1549(2) 0.0583(6) Uani 1 1 d . . . . .
H30A H -0.1617 0.3900 0.1487 0.070 Uiso 1 1 calc R U . . .
C31 C -0.30848(19) 0.22802(10) 0.28708(15) 0.0367(4) Uani 1 1 d . . . . .
C32 C -0.24182(19) 0.25373(10) 0.22070(15) 0.0376(4) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cd1 O1 2.3079(15) . ?
Cd1 O4 2.3297(17) . ?
Cd1 N1 2.3409(17) . ?
Cd1 N2 2.3614(18) . ?
Cd1 O3 2.3619(18) . ?
Cd1 O6 2.3889(15) . ?
Cd1 C1 2.667(2) . ?
Cd2 O7 2.235(6) . ?
Cd2 O5 2.2510(16) . ?
Cd2 O7' 2.287(3) . ?
Cd2 O1 2.2989(15) . ?
Cd2 N4 2.3249(18) . ?
Cd2 N3 2.3459(16) . ?
Cd2 O8 2.452(6) . ?
Cd2 O8' 2.475(4) . ?
Cd2 C7 2.704(2) . ?
O1 C3 1.287(2) . ?
O2 C3 1.223(3) . ?
O3 C1 1.249(3) . ?
O4 C1 1.235(3) . ?
O5 C5 1.239(3) . ?
O6 C5 1.262(2) . ?
O7 C7 1.146(6) . ?
O8 C7 1.367(7) . ?
O7' C7 1.169(4) . ?
O8' C7 1.270(4) . ?
N1 C9 1.321(3) . ?
N1 C19 1.357(3) . ?
N2 C18 1.321(3) . ?
N2 C20 1.354(3) . ?
N3 C21 1.320(3) . ?
N3 C31 1.355(3) . ?
N4 C30 1.319(3) . ?
N4 C32 1.352(3) . ?
C1 C2 1.494(3) . ?
C2 C2 1.281(5) 3_365 ?
C3 C4 1.492(3) . ?
C4 C4 1.314(4) 3_466 ?
C5 C6 1.489(3) . ?
C6 C6 1.318(4) 3_465 ?
C7 C8 1.473(3) . ?
C8 C8 1.231(5) 3_566 ?
C9 C10 1.395(3) . ?
C10 C11 1.353(4) . ?
C11 C12 1.399(4) . ?
C12 C19 1.409(3) . ?
C12 C13 1.432(4) . ?
C13 C14 1.334(5) . ?
C14 C15 1.426(4) . ?
C15 C16 1.402(4) . ?
C15 C20 1.409(3) . ?
C16 C17 1.348(4) . ?
C17 C18 1.392(4) . ?
C19 C20 1.438(3) . ?
C21 C22 1.394(3) . ?
C22 C23 1.355(4) . ?
C23 C24 1.400(4) . ?
C24 C31 1.403(3) . ?
C24 C25 1.432(4) . ?
C25 C26 1.332(4) . ?
C26 C27 1.425(4) . ?
C27 C32 1.401(3) . ?
C27 C28 1.406(4) . ?
C28 C29 1.351(4) . ?
C29 C30 1.386(4) . ?
C31 C32 1.444(3) . ?

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 103.84(6) . . ?
O1 Cd1 N1 106.22(6) . . ?
O4 Cd1 N1 142.67(6) . . ?
O1 Cd1 N2 94.71(6) . . ?
O4 Cd1 N2 127.87(6) . . ?
N1 Cd1 N2 70.95(6) . . ?
O1 Cd1 O3 154.58(6) . . ?
O4 Cd1 O3 55.36(6) . . ?
N1 Cd1 O3 98.84(7) . . ?
N2 Cd1 O3 89.42(7) . . ?
O1 Cd1 O6 81.60(6) . . ?
O4 Cd1 O6 80.60(6) . . ?
N1 Cd1 O6 82.41(5) . . ?
N2 Cd1 O6 150.99(5) . . ?
O3 Cd1 O6 106.25(7) . . ?
O1 Cd1 C1 129.31(7) . . ?
O4 Cd1 C1 27.58(7) . . ?
N1 Cd1 C1 123.64(7) . . ?
N2 Cd1 C1 108.68(7) . . ?
O3 Cd1 C1 27.91(7) . . ?
O6 Cd1 C1 95.39(6) . . ?
O7 Cd2 O5 122.0(3) . . ?
O5 Cd2 O7' 81.17(10) . . ?
O7 Cd2 O1 94.4(2) . . ?
O5 Cd2 O1 92.35(7) . . ?
O7' Cd2 O1 102.55(16) . . ?
O7 Cd2 N4 112.0(3) . . ?
O5 Cd2 N4 92.92(7) . . ?
O7' Cd2 N4 112.86(16) . . ?
O1 Cd2 N4 144.59(6) . . ?
O7 Cd2 N3 96.0(3) . . ?
O5 Cd2 N3 142.00(6) . . ?
O7' Cd2 N3 136.70(10) . . ?
O1 Cd2 N3 83.10(6) . . ?
N4 Cd2 N3 71.48(6) . . ?
O7 Cd2 O8 54.8(2) . . ?
O5 Cd2 O8 80.11(15) . . ?
O1 Cd2 O8 133.3(2) . . ?
N4 Cd2 O8 82.1(2) . . ?
N3 Cd2 O8 129.0(2) . . ?
O5 Cd2 O8' 130.39(10) . . ?
O7' Cd2 O8' 52.90(11) . . ?
O1 Cd2 O8' 113.05(17) . . ?
N4 Cd2 O8' 89.41(17) . . ?
N3 Cd2 O8' 85.06(9) . . ?
O7 Cd2 C7 24.55(16) . . ?
O5 Cd2 C7 103.56(7) . . ?
O7' Cd2 C7 25.38(9) . . ?
O1 Cd2 C7 113.03(7) . . ?
N4 Cd2 C7 99.65(7) . . ?
N3 Cd2 C7 112.95(7) . . ?
O8 Cd2 C7 30.25(15) . . ?
O8' Cd2 C7 27.95(10) . . ?
C3 O1 Cd2 136.31(13) . . ?
C3 O1 Cd1 100.32(13) . . ?
Cd2 O1 Cd1 109.58(6) . . ?
C1 O3 Cd1 89.78(15) . . ?
C1 O4 Cd1 91.60(14) . . ?
C5 O5 Cd2 106.45(13) . . ?
C5 O6 Cd1 121.49(13) . . ?
C7 O7 Cd2 101.3(4) . . ?
C7 O8 Cd2 85.1(3) . . ?
C7 O7' Cd2 97.7(2) . . ?
C7 O8' Cd2 86.1(2) . . ?
C9 N1 C19 118.32(19) . . ?
C9 N1 Cd1 125.27(15) . . ?
C19 N1 Cd1 116.41(13) . . ?
C18 N2 C20 118.4(2) . . ?
C18 N2 Cd1 125.79(16) . . ?
C20 N2 Cd1 115.76(14) . . ?
C21 N3 C31 118.03(18) . . ?
C21 N3 Cd2 126.37(15) . . ?
C31 N3 Cd2 115.59(12) . . ?
C30 N4 C32 118.5(2) . . ?
C30 N4 Cd2 125.20(16) . . ?
C32 N4 Cd2 116.24(13) . . ?
O4 C1 O3 122.7(2) . . ?
O4 C1 C2 117.5(2) . . ?
O3 C1 C2 119.8(2) . . ?
O4 C1 Cd1 60.82(12) . . ?
O3 C1 Cd1 62.31(12) . . ?
C2 C1 Cd1 172.18(18) . . ?
C2 C2 C1 124.4(3) 3_365 . ?
O2 C3 O1 121.82(19) . . ?
O2 C3 C4 121.60(18) . . ?
O1 C3 C4 116.56(19) . . ?
C4 C4 C3 122.0(3) 3_466 . ?
O5 C5 O6 122.84(19) . . ?
O5 C5 C6 118.46(18) . . ?
O6 C5 C6 118.7(2) . . ?
C6 C6 C5 123.2(3) 3_465 . ?
O7' C7 O8' 121.3(3) . . ?
O7 C7 O8 118.7(4) . . ?
O7 C7 C8 130.0(4) . . ?
O7' C7 C8 120.4(3) . . ?
O8' C7 C8 117.4(3) . . ?
O8 C7 C8 111.2(3) . . ?
O7 C7 Cd2 54.1(3) . . ?
O7' C7 Cd2 56.95(18) . . ?
O8' C7 Cd2 65.9(2) . . ?
O8 C7 Cd2 64.6(2) . . ?
C8 C7 Cd2 175.7(2) . . ?
C8 C8 C7 128.2(4) 3_566 . ?
N1 C9 C10 122.9(2) . . ?
C11 C10 C9 119.5(3) . . ?
C10 C11 C12 119.6(2) . . ?
C11 C12 C19 117.6(2) . . ?
C11 C12 C13 122.8(2) . . ?
C19 C12 C13 119.6(2) . . ?
C14 C13 C12 120.6(3) . . ?
C13 C14 C15 121.8(3) . . ?
C16 C15 C20 116.7(2) . . ?
C16 C15 C14 123.8(3) . . ?
C20 C15 C14 119.5(3) . . ?
C17 C16 C15 120.1(3) . . ?
C16 C17 C18 119.7(3) . . ?
N2 C18 C17 122.4(3) . . ?
N1 C19 C12 122.1(2) . . ?
N1 C19 C20 118.40(18) . . ?
C12 C19 C20 119.5(2) . . ?
N2 C20 C15 122.6(2) . . ?
N2 C20 C19 118.47(18) . . ?
C15 C20 C19 119.0(2) . . ?
N3 C21 C22 123.2(2) . . ?
C23 C22 C21 119.2(2) . . ?
C22 C23 C24 119.7(2) . . ?
C23 C24 C31 117.5(2) . . ?
C23 C24 C25 122.8(2) . . ?
C31 C24 C25 119.8(2) . . ?
C26 C25 C24 120.4(2) . . ?
C25 C26 C27 121.9(2) . . ?
C32 C27 C28 116.5(2) . . ?
C32 C27 C26 119.6(2) . . ?
C28 C27 C26 123.9(2) . . ?
C29 C28 C27 120.4(2) . . ?
C28 C29 C30 119.1(2) . . ?
N4 C30 C29 122.8(2) . . ?
N3 C31 C24 122.45(19) . . ?
N3 C31 C32 118.17(17) . . ?
C24 C31 C32 119.38(19) . . ?
N4 C32 C27 122.6(2) . . ?
N4 C32 C31 118.47(18) . . ?
C27 C32 C31 118.9(2) . . ?

_refine_diff_density_max         0.344
_refine_diff_density_min         -0.651
_refine_diff_density_rms         0.056

####################################################################### 
# 
# 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_3cyy-6
_database_code_depnum_ccdc_archive 'CCDC 1992862'
loop_
_audit_author_name
_audit_author_address
'Xiao-Feng Wang'
;University of South China
China
;
_audit_update_record             
;
2020-03-26 deposited with the CCDC.	2020-05-26 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         'C24 H14 Cd N2 O4, 0.25(H2 O)'
_chemical_formula_sum            'C48 H29 Cd2 N4 O8.50'
_chemical_formula_weight         1022.55

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd 0.1185 4.6533 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   11.4363(4)
_cell_length_b                   14.5488(3)
_cell_length_c                   11.9096(3)
_cell_angle_alpha                90
_cell_angle_beta                 94.848(3)
_cell_angle_gamma                90
_cell_volume                     1974.48(9)
_cell_formula_units_Z            2
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    9947
_cell_measurement_theta_min      3.881
_cell_measurement_theta_max      72.368

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.720
_exptl_crystal_F_000             1018
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.150
_exptl_absorpt_coefficient_mu    9.178
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5252
_exptl_absorpt_correction_T_max  0.7536
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_etails    ?
_diffrn_ambient_temperature      200(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            22097
_diffrn_reflns_av_unetI/netI     0.0341
_diffrn_reflns_av_R_equivalents  0.0508
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         4.809
_diffrn_reflns_theta_max         72.426
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             3904
_reflns_number_gt                3411
_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       'SAINT v8.37A (Bruker, 2015)'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_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)+(0.0244P)²+1.6908P] 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         3904
_refine_ls_number_parameters     292
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0328
_refine_ls_R_factor_gt           0.0254
_refine_ls_wR_factor_ref         0.0608
_refine_ls_wR_factor_gt          0.0574
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_restrained_S_all      1.038
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd 0.89481(2) 0.05099(2) 0.59406(2) 0.01580(7) Uani 1 1 d . . . . .
O1 O 0.95037(17) 0.18869(13) 0.49558(16) 0.0245(4) Uani 1 1 d . . . . .
O2 O 0.76373(17) 0.14921(13) 0.49164(16) 0.0255(4) Uani 1 1 d . . . . .
O3 O 0.59295(16) 0.48052(12) 0.09223(17) 0.0240(4) Uani 1 1 d . . . . .
O4 O 0.7367(2) 0.43713(13) -0.00808(16) 0.0324(5) Uani 1 1 d . . . . .
N1 N 0.87287(19) 0.13265(15) 0.76103(18) 0.0221(5) Uani 1 1 d . . . . .
N2 N 0.89650(19) -0.05346(15) 0.74412(18) 0.0203(5) Uani 1 1 d . . . . .
C1 C 0.8123(2) 0.26165(17) 0.3592(2) 0.0184(5) Uani 1 1 d . . . . .
C2 C 0.7111(2) 0.24157(18) 0.2933(2) 0.0206(5) Uani 1 1 d . . . . .
H2A H 0.6676 0.1883 0.3099 0.025 Uiso 1 1 calc R U . . .
C3 C 0.6701(2) 0.29723(18) 0.2026(2) 0.0204(5) Uani 1 1 d . . . . .
H3A H 0.5993 0.2818 0.1593 0.024 Uiso 1 1 calc R U . . .
C4 C 0.7318(2) 0.37404(17) 0.1758(2) 0.0174(5) Uani 1 1 d . . . . .
C5 C 0.8387(2) 0.39707(18) 0.2394(2) 0.0202(5) Uani 1 1 d . . . . .
C6 C 0.9029(3) 0.4770(2) 0.2137(3) 0.0329(7) Uani 1 1 d . . . . .
H6A H 0.8767 0.5137 0.1505 0.039 Uiso 1 1 calc R U . . .
C7 C 1.0014(3) 0.5012(2) 0.2786(3) 0.0447(9) Uani 1 1 d . . . . .
H7A H 1.0433 0.5549 0.2607 0.054 Uiso 1 1 calc R U . . .
C8 C 1.0420(3) 0.4475(2) 0.3723(3) 0.0395(8) Uani 1 1 d . . . . .
H8A H 1.1107 0.4655 0.4174 0.047 Uiso 1 1 calc R U . . .
C9 C 0.9833(3) 0.3695(2) 0.3987(3) 0.0297(7) Uani 1 1 d . . . . .
H9A H 1.0123 0.3338 0.4618 0.036 Uiso 1 1 calc R U . . .
C10 C 0.8797(2) 0.34083(18) 0.3335(2) 0.0195(5) Uani 1 1 d . . . . .
C11 C 0.8456(2) 0.19691(18) 0.4558(2) 0.0199(5) Uani 1 1 d . . . . .
C12 C 0.6847(2) 0.43386(17) 0.0795(2) 0.0203(6) Uani 1 1 d . . . . .
C13 C 0.8654(3) 0.2236(2) 0.7688(3) 0.0291(6) Uani 1 1 d . . . . .
H13A H 0.8729 0.2595 0.7032 0.035 Uiso 1 1 calc R U . . .
C14 C 0.8471(3) 0.2684(2) 0.8694(3) 0.0341(7) Uani 1 1 d . . . . .
H14A H 0.8428 0.3336 0.8722 0.041 Uiso 1 1 calc R U . . .
C15 C 0.8356(3) 0.2170(2) 0.9641(3) 0.0343(7) Uani 1 1 d . . . . .
H15A H 0.8224 0.2466 1.0330 0.041 Uiso 1 1 calc R U . . .
C16 C 0.8431(2) 0.1205(2) 0.9595(2) 0.0268(6) Uani 1 1 d . . . . .
C17 C 0.8329(3) 0.0622(2) 1.0551(2) 0.0338(7) Uani 1 1 d . . . . .
H17A H 0.8177 0.0886 1.1253 0.041 Uiso 1 1 calc R U . . .
C18 C 0.8446(3) -0.0297(2) 1.0466(2) 0.0321(7) Uani 1 1 d . . . . .
H18A H 0.8382 -0.0668 1.1114 0.039 Uiso 1 1 calc R U . . .
C19 C 0.8665(2) -0.0727(2) 0.9417(2) 0.0248(6) Uani 1 1 d . . . . .
C20 C 0.8826(2) -0.1677(2) 0.9299(3) 0.0303(7) Uani 1 1 d . . . . .
H20A H 0.8767 -0.2074 0.9925 0.036 Uiso 1 1 calc R U . . .
C21 C 0.9069(3) -0.2030(2) 0.8280(3) 0.0304(7) Uani 1 1 d . . . . .
H21A H 0.9195 -0.2671 0.8195 0.037 Uiso 1 1 calc R U . . .
C22 C 0.9130(2) -0.14345(19) 0.7362(2) 0.0252(6) Uani 1 1 d . . . . .
H22A H 0.9295 -0.1685 0.6656 0.030 Uiso 1 1 calc R U . . .
C23 C 0.8622(2) 0.08110(19) 0.8541(2) 0.0210(5) Uani 1 1 d . . . . .
C24 C 0.8746(2) -0.01724(19) 0.8457(2) 0.0203(5) Uani 1 1 d . . . . .
O1W O 0.526(2) 0.1098(15) 0.507(2) 0.157(8) Uani 0.25 1 d G U P . .
H1WA H 0.5921 0.1201 0.4831 0.235 Uiso 0.25 1 d R U P . .
H1WB H 0.4783 0.0895 0.4544 0.235 Uiso 0.25 1 d R U P . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cd1 O3 2.3138(18) 4_666 ?
Cd1 O2 2.3384(18) . ?
Cd1 N2 2.345(2) . ?
Cd1 N1 2.348(2) . ?
Cd1 O4 2.407(2) 2_645 ?
Cd1 O1 2.4329(19) . ?
Cd1 O3 2.459(2) 2_645 ?
Cd1 C11 2.716(3) . ?
O1 C11 1.256(3) . ?
O2 C11 1.268(3) . ?
O3 C12 1.269(3) . ?
O3 Cd1 2.3139(18) 4_565 ?
O3 Cd1 2.459(2) 2_655 ?
O4 C12 1.244(3) . ?
O4 Cd1 2.407(2) 2_655 ?
N1 C13 1.329(4) . ?
N1 C23 1.353(3) . ?
N2 C22 1.327(4) . ?
N2 C24 1.362(3) . ?
C1 C2 1.374(4) . ?
C1 C10 1.433(4) . ?
C1 C11 1.511(3) . ?
C2 C3 1.399(4) . ?
C2 H2A 0.9500 . ?
C3 C4 1.374(4) . ?
C3 H3A 0.9500 . ?
C4 C5 1.422(4) . ?
C4 C12 1.503(3) . ?
C5 C6 1.422(4) . ?
C5 C10 1.435(4) . ?
C6 C7 1.358(5) . ?
C6 H6A 0.9500 . ?
C7 C8 1.409(5) . ?
C7 H7A 0.9500 . ?
C8 C9 1.368(4) . ?
C8 H8A 0.9500 . ?
C9 C10 1.423(4) . ?
C9 H9A 0.9500 . ?
C13 C14 1.395(4) . ?
C13 H13A 0.9500 . ?
C14 C15 1.368(5) . ?
C14 H14A 0.9500 . ?
C15 C16 1.409(4) . ?
C15 H15A 0.9500 . ?
C16 C23 1.413(4) . ?
C16 C17 1.432(4) . ?
C17 C18 1.348(5) . ?
C17 H17A 0.9500 . ?
C18 C19 1.439(4) . ?
C18 H18A 0.9500 . ?
C19 C20 1.403(4) . ?
C19 C24 1.409(4) . ?
C20 C21 1.368(4) . ?
C20 H20A 0.9500 . ?
C21 C22 1.401(4) . ?
C21 H21A 0.9500 . ?
C22 H22A 0.9500 . ?
C23 C24 1.442(4) . ?
O1W H1WA 0.8500 . ?
O1W H1WB 0.8500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O3 Cd1 O2 134.53(7) 4_666 . ?
O3 Cd1 N2 86.20(7) 4_666 . ?
O2 Cd1 N2 139.23(7) . . ?
O3 Cd1 N1 106.44(7) 4_666 . ?
O2 Cd1 N1 91.31(7) . . ?
N2 Cd1 N1 71.16(8) . . ?
O3 Cd1 O4 115.89(7) 4_666 2_645 ?
O2 Cd1 O4 81.30(7) . 2_645 ?
N2 Cd1 O4 80.96(7) . 2_645 ?
N1 Cd1 O4 126.94(8) . 2_645 ?
O3 Cd1 O1 82.11(7) 4_666 . ?
O2 Cd1 O1 55.06(6) . . ?
N2 Cd1 O1 156.27(7) . . ?
N1 Cd1 O1 92.44(7) . . ?
O4 Cd1 O1 122.74(6) 2_645 . ?
O3 Cd1 O3 77.20(7) 4_666 2_645 ?
O2 Cd1 O3 82.36(6) . 2_645 ?
N2 Cd1 O3 114.84(7) . 2_645 ?
N1 Cd1 O3 173.46(7) . 2_645 ?
O4 Cd1 O3 53.86(7) 2_645 2_645 ?
O1 Cd1 O3 82.60(6) . 2_645 ?
O3 Cd1 C11 107.57(8) 4_666 . ?
O2 Cd1 C11 27.80(7) . . ?
N2 Cd1 C11 163.04(8) . . ?
N1 Cd1 C11 94.95(8) . . ?
O4 Cd1 C11 100.96(8) 2_645 . ?
O1 Cd1 C11 27.53(7) . . ?
O3 Cd1 C11 78.67(7) 2_645 . ?
C11 O1 Cd1 88.89(16) . . ?
C11 O2 Cd1 92.91(15) . . ?
C12 O3 Cd1 135.64(17) . 4_565 ?
C12 O3 Cd1 90.24(16) . 2_655 ?
Cd1 O3 Cd1 102.80(7) 4_565 2_655 ?
C12 O4 Cd1 93.28(16) . 2_655 ?
C13 N1 C23 118.9(2) . . ?
C13 N1 Cd1 125.09(19) . . ?
C23 N1 Cd1 115.91(17) . . ?
C22 N2 C24 118.9(2) . . ?
C22 N2 Cd1 125.26(18) . . ?
C24 N2 Cd1 115.84(17) . . ?
C2 C1 C10 119.4(2) . . ?
C2 C1 C11 116.7(2) . . ?
C10 C1 C11 123.9(2) . . ?
C1 C2 C3 121.9(2) . . ?
C1 C2 H2A 119.0 . . ?
C3 C2 H2A 119.0 . . ?
C4 C3 C2 120.4(2) . . ?
C4 C3 H3A 119.8 . . ?
C2 C3 H3A 119.8 . . ?
C3 C4 C5 120.2(2) . . ?
C3 C4 C12 119.3(2) . . ?
C5 C4 C12 120.4(2) . . ?
C4 C5 C6 120.9(2) . . ?
C4 C5 C10 119.4(2) . . ?
C6 C5 C10 119.6(3) . . ?
C7 C6 C5 120.5(3) . . ?
C7 C6 H6A 119.7 . . ?
C5 C6 H6A 119.7 . . ?
C6 C7 C8 120.7(3) . . ?
C6 C7 H7A 119.7 . . ?
C8 C7 H7A 119.7 . . ?
C9 C8 C7 120.4(3) . . ?
C9 C8 H8A 119.8 . . ?
C7 C8 H8A 119.8 . . ?
C8 C9 C10 121.4(3) . . ?
C8 C9 H9A 119.3 . . ?
C10 C9 H9A 119.3 . . ?
C9 C10 C1 123.9(2) . . ?
C9 C10 C5 117.5(2) . . ?
C1 C10 C5 118.6(2) . . ?
O1 C11 O2 121.9(2) . . ?
O1 C11 C1 121.2(2) . . ?
O2 C11 C1 116.8(2) . . ?
O1 C11 Cd1 63.58(14) . . ?
O2 C11 Cd1 59.29(13) . . ?
C1 C11 Cd1 167.16(18) . . ?
O4 C12 O3 122.6(2) . . ?
O4 C12 C4 119.7(2) . . ?
O3 C12 C4 117.7(2) . . ?
N1 C13 C14 122.7(3) . . ?
N1 C13 H13A 118.7 . . ?
C14 C13 H13A 118.7 . . ?
C15 C14 C13 119.0(3) . . ?
C15 C14 H14A 120.5 . . ?
C13 C14 H14A 120.5 . . ?
C14 C15 C16 120.1(3) . . ?
C14 C15 H15A 119.9 . . ?
C16 C15 H15A 119.9 . . ?
C15 C16 C23 117.0(3) . . ?
C15 C16 C17 123.4(3) . . ?
C23 C16 C17 119.6(3) . . ?
C18 C17 C16 120.9(3) . . ?
C18 C17 H17A 119.6 . . ?
C16 C17 H17A 119.6 . . ?
C17 C18 C19 121.5(3) . . ?
C17 C18 H18A 119.3 . . ?
C19 C18 H18A 119.3 . . ?
C20 C19 C24 117.7(3) . . ?
C20 C19 C18 123.4(3) . . ?
C24 C19 C18 118.9(3) . . ?
C21 C20 C19 119.8(3) . . ?
C21 C20 H20A 120.1 . . ?
C19 C20 H20A 120.1 . . ?
C20 C21 C22 119.2(3) . . ?
C20 C21 H21A 120.4 . . ?
C22 C21 H21A 120.4 . . ?
N2 C22 C21 122.5(3) . . ?
N2 C22 H22A 118.7 . . ?
C21 C22 H22A 118.7 . . ?
N1 C23 C16 122.3(3) . . ?
N1 C23 C24 118.5(2) . . ?
C16 C23 C24 119.2(3) . . ?
N2 C24 C19 121.9(3) . . ?
N2 C24 C23 118.2(2) . . ?
C19 C24 C23 119.9(2) . . ?
H1WA O1W H1WB 109.8 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C10 C1 C2 C3 -1.2(4) . . . . ?
C11 C1 C2 C3 178.9(2) . . . . ?
C1 C2 C3 C4 0.8(4) . . . . ?
C2 C3 C4 C5 0.7(4) . . . . ?
C2 C3 C4 C12 -178.7(2) . . . . ?
C3 C4 C5 C6 -179.2(3) . . . . ?
C12 C4 C5 C6 0.2(4) . . . . ?
C3 C4 C5 C10 -1.7(4) . . . . ?
C12 C4 C5 C10 177.7(2) . . . . ?
C4 C5 C6 C7 176.4(3) . . . . ?
C10 C5 C6 C7 -1.1(5) . . . . ?
C5 C6 C7 C8 0.3(6) . . . . ?
C6 C7 C8 C9 0.6(6) . . . . ?
C7 C8 C9 C10 -0.5(5) . . . . ?
C8 C9 C10 C1 -177.8(3) . . . . ?
C8 C9 C10 C5 -0.3(4) . . . . ?
C2 C1 C10 C9 177.7(3) . . . . ?
C11 C1 C10 C9 -2.5(4) . . . . ?
C2 C1 C10 C5 0.2(4) . . . . ?
C11 C1 C10 C5 -180.0(2) . . . . ?
C4 C5 C10 C9 -176.4(2) . . . . ?
C6 C5 C10 C9 1.1(4) . . . . ?
C4 C5 C10 C1 1.2(4) . . . . ?
C6 C5 C10 C1 178.8(3) . . . . ?
Cd1 O1 C11 O2 11.0(3) . . . . ?
Cd1 O1 C11 C1 -166.4(2) . . . . ?
Cd1 O2 C11 O1 -11.5(3) . . . . ?
Cd1 O2 C11 C1 166.02(19) . . . . ?
C2 C1 C11 O1 155.1(2) . . . . ?
C10 C1 C11 O1 -24.7(4) . . . . ?
C2 C1 C11 O2 -22.4(3) . . . . ?
C10 C1 C11 O2 157.8(2) . . . . ?
C2 C1 C11 Cd1 46.7(9) . . . . ?
C10 C1 C11 Cd1 -133.1(8) . . . . ?
Cd1 O4 C12 O3 2.2(3) 2_655 . . . ?
Cd1 O4 C12 C4 -176.7(2) 2_655 . . . ?
Cd1 O3 C12 O4 106.6(3) 4_565 . . . ?
Cd1 O3 C12 O4 -2.1(3) 2_655 . . . ?
Cd1 O3 C12 C4 -74.5(3) 4_565 . . . ?
Cd1 O3 C12 C4 176.8(2) 2_655 . . . ?
C3 C4 C12 O4 -111.2(3) . . . . ?
C5 C4 C12 O4 69.4(3) . . . . ?
C3 C4 C12 O3 69.8(3) . . . . ?
C5 C4 C12 O3 -109.6(3) . . . . ?
C23 N1 C13 C14 0.1(4) . . . . ?
Cd1 N1 C13 C14 177.0(2) . . . . ?
N1 C13 C14 C15 -0.4(5) . . . . ?
C13 C14 C15 C16 0.5(5) . . . . ?
C14 C15 C16 C23 -0.3(4) . . . . ?
C14 C15 C16 C17 179.5(3) . . . . ?
C15 C16 C17 C18 -177.8(3) . . . . ?
C23 C16 C17 C18 1.9(4) . . . . ?
C16 C17 C18 C19 -0.6(5) . . . . ?
C17 C18 C19 C20 178.1(3) . . . . ?
C17 C18 C19 C24 -0.7(4) . . . . ?
C24 C19 C20 C21 0.9(4) . . . . ?
C18 C19 C20 C21 -177.9(3) . . . . ?
C19 C20 C21 C22 -1.3(4) . . . . ?
C24 N2 C22 C21 1.0(4) . . . . ?
Cd1 N2 C22 C21 -176.6(2) . . . . ?
C20 C21 C22 N2 0.3(4) . . . . ?
C13 N1 C23 C16 0.2(4) . . . . ?
Cd1 N1 C23 C16 -177.1(2) . . . . ?
C13 N1 C23 C24 -177.8(2) . . . . ?
Cd1 N1 C23 C24 4.9(3) . . . . ?
C15 C16 C23 N1 -0.1(4) . . . . ?
C17 C16 C23 N1 -179.8(3) . . . . ?
C15 C16 C23 C24 177.9(2) . . . . ?
C17 C16 C23 C24 -1.8(4) . . . . ?
C22 N2 C24 C19 -1.3(4) . . . . ?
Cd1 N2 C24 C19 176.45(19) . . . . ?
C22 N2 C24 C23 177.2(2) . . . . ?
Cd1 N2 C24 C23 -5.0(3) . . . . ?
C20 C19 C24 N2 0.4(4) . . . . ?
C18 C19 C24 N2 179.2(2) . . . . ?
C20 C19 C24 C23 -178.2(2) . . . . ?
C18 C19 C24 C23 0.7(4) . . . . ?
N1 C23 C24 N2 0.0(4) . . . . ?
C16 C23 C24 N2 -178.0(2) . . . . ?
N1 C23 C24 C19 178.6(2) . . . . ?
C16 C23 C24 C19 0.6(4) . . . . ?

_refine_diff_density_max         0.586
_refine_diff_density_min         -0.559
_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_2cyy2
_database_code_depnum_ccdc_archive 'CCDC 1992861'
loop_
_audit_author_name
_audit_author_address
'Xiao-Feng Wang'
;University of South China
China
;
_audit_update_record             
;
2020-03-26 deposited with the CCDC.	2020-05-26 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            'C46 H38 Cd2 N6 O10'
_chemical_formula_weight         1059.62

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                   11.9395(9)
_cell_length_b                   19.2586(14)
_cell_length_c                   18.4785(13)
_cell_angle_alpha                90
_cell_angle_beta                 98.580(2)
_cell_angle_gamma                90
_cell_volume                     4201.4(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    9960
_cell_measurement_theta_min      2.47
_cell_measurement_theta_max      27.57

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.675
_exptl_crystal_F_000             2128
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.050
_exptl_crystal_size_mid          0.040
_exptl_crystal_size_min          0.020
_exptl_absorpt_coefficient_mu    1.081
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7047
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            139925
_diffrn_reflns_av_unetI/netI     0.0183
_diffrn_reflns_av_R_equivalents  0.0432
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         2.182
_diffrn_reflns_theta_max         27.582
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             9706
_reflns_number_gt                8194
_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)+(0.0367P)²+3.8395P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         9706
_refine_ls_number_parameters     578
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0352
_refine_ls_R_factor_gt           0.0268
_refine_ls_wR_factor_ref         0.0782
_refine_ls_wR_factor_gt          0.0735
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_restrained_S_all      1.066
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd 0.66566(2) 0.60773(2) 0.78285(2) 0.01663(5) Uani 1 1 d . . . . .
Cd2 Cd 0.34240(2) 0.60411(2) 0.71391(2) 0.01715(5) Uani 1 1 d . . . . .
O1 O 0.79767(14) 0.62279(8) 0.89983(9) 0.0290(4) Uani 1 1 d . . . . .
O2 O 0.76756(14) 0.52137(8) 0.84651(9) 0.0322(4) Uani 1 1 d . . . . .
O3 O 0.65892(16) 0.52466(9) 0.68385(9) 0.0383(4) Uani 1 1 d . . . . .
O4 O 0.51416(14) 0.59607(8) 0.67368(8) 0.0264(3) Uani 1 1 d . . . . .
O5 O 0.50207(13) 0.60567(7) 0.83468(8) 0.0235(3) Uani 1 1 d . . . . .
O6 O 0.36893(15) 0.52628(8) 0.80948(8) 0.0326(4) Uani 1 1 d . . . . .
O7 O 0.21966(17) 0.51749(9) 0.66087(10) 0.0447(5) Uani 1 1 d . . . . .
O8 O 0.22367(15) 0.61134(9) 0.59516(9) 0.0330(4) Uani 1 1 d . . . . .
N1 N 0.79770(15) 0.66319(10) 0.72027(9) 0.0229(4) Uani 1 1 d . . . . .
N2 N 0.64479(14) 0.72865(9) 0.79313(9) 0.0178(3) Uani 1 1 d . . . . .
N3 N 0.36397(14) 0.72367(9) 0.69905(9) 0.0178(3) Uani 1 1 d . . . . .
N4 N 0.20934(15) 0.66202(10) 0.77399(10) 0.0230(4) Uani 1 1 d . . . . .
C1 C 0.81953(17) 0.55943(11) 0.89583(11) 0.0201(4) Uani 1 1 d . . . . .
C2 C 0.91232(17) 0.52839(11) 0.94991(11) 0.0203(4) Uani 1 1 d . . . . .
C3 C 0.9491(2) 0.46095(12) 0.94132(13) 0.0322(5) Uani 1 1 d . . . . .
H3A H 0.9154 0.4344 0.9020 0.039 Uiso 1 1 calc R U . . .
C4 C 1.0359(2) 0.43289(12) 0.99104(13) 0.0325(5) Uani 1 1 d . . . . .
H4A H 1.0596 0.3876 0.9847 0.039 Uiso 1 1 calc R U . . .
C5 C 0.57043(19) 0.54797(11) 0.64836(11) 0.0219(4) Uani 1 1 d . . . . .
C6 C 0.53183(17) 0.52216(10) 0.57193(10) 0.0185(4) Uani 1 1 d . . . . .
C7 C 0.44115(18) 0.55329(11) 0.52817(11) 0.0226(4) Uani 1 1 d . . . . .
H7A H 0.4015 0.5890 0.5469 0.027 Uiso 1 1 calc R U . . .
C8 C 0.59081(18) 0.46870(11) 0.54383(11) 0.0222(4) Uani 1 1 d . . . . .
H8A H 0.6515 0.4476 0.5730 0.027 Uiso 1 1 calc R U . . .
C9 C 0.44807(18) 0.55291(10) 0.85219(10) 0.0191(4) Uani 1 1 d . . . . .
C10 C 0.47728(16) 0.52418(10) 0.92849(10) 0.0159(4) Uani 1 1 d . . . . .
C11 C 0.41327(17) 0.47005(10) 0.95123(11) 0.0194(4) Uani 1 1 d . . . . .
H11A H 0.3554 0.4501 0.9186 0.023 Uiso 1 1 calc R U . . .
C12 C 0.43633(17) 0.44608(10) 1.02290(11) 0.0196(4) Uani 1 1 d . . . . .
H12A H 0.3937 0.4100 1.0383 0.024 Uiso 1 1 calc R U . . .
C13 C 0.18426(18) 0.55283(11) 0.60545(12) 0.0236(4) Uani 1 1 d . . . . .
C14 C 0.08944(18) 0.52505(11) 0.55058(11) 0.0229(4) Uani 1 1 d . . . . .
C15 C 0.0615(2) 0.55678(13) 0.48288(13) 0.0353(6) Uani 1 1 d . . . . .
H15A H 0.1026 0.5951 0.4711 0.042 Uiso 1 1 calc R U . . .
C16 C -0.0272(2) 0.53182(13) 0.43286(13) 0.0364(6) Uani 1 1 d . . . . .
H16A H -0.0450 0.5535 0.3876 0.044 Uiso 1 1 calc R U . . .
C17 C 0.79610(17) 0.73360(11) 0.72049(11) 0.0209(4) Uani 1 1 d . . . . .
C18 C 0.87130(19) 0.77408(13) 0.68614(12) 0.0290(5) Uani 1 1 d . . . . .
C19 C 0.9511(2) 0.73852(16) 0.65137(13) 0.0366(6) Uani 1 1 d . . . . .
H19A H 1.0024 0.7631 0.6280 0.044 Uiso 1 1 calc R U . . .
C20 C 0.9528(2) 0.66790(17) 0.65203(13) 0.0393(6) Uani 1 1 d . . . . .
H20A H 1.0057 0.6439 0.6295 0.047 Uiso 1 1 calc R U . . .
C21 C 0.8743(2) 0.63136(14) 0.68695(13) 0.0328(5) Uani 1 1 d . . . . .
H21A H 0.8761 0.5831 0.6867 0.039 Uiso 1 1 calc R U . . .
C22 C 0.71495(17) 0.76823(10) 0.75921(11) 0.0189(4) Uani 1 1 d . . . . .
C23 C 0.71328(19) 0.84118(12) 0.76133(12) 0.0252(5) Uani 1 1 d . . . . .
C24 C 0.6354(2) 0.87295(13) 0.80116(14) 0.0323(5) Uani 1 1 d . . . . .
H24A H 0.6311 0.9211 0.8037 0.039 Uiso 1 1 calc R U . . .
C25 C 0.5664(2) 0.83244(12) 0.83604(13) 0.0292(5) Uani 1 1 d . . . . .
H25A H 0.5153 0.8527 0.8631 0.035 Uiso 1 1 calc R U . . .
C26 C 0.57328(18) 0.76027(11) 0.83074(12) 0.0235(4) Uani 1 1 d . . . . .
H26A H 0.5256 0.7332 0.8546 0.028 Uiso 1 1 calc R U . . .
C27 C 0.8645(2) 0.84790(14) 0.68842(14) 0.0357(6) Uani 1 1 d . . . . .
H27A H 0.9129 0.8742 0.6643 0.043 Uiso 1 1 calc R U . . .
C28 C 0.7897(2) 0.88065(14) 0.72466(14) 0.0354(6) Uani 1 1 d . . . . .
H28A H 0.7878 0.9289 0.7258 0.042 Uiso 1 1 calc R U . . .
C29 C 0.29119(17) 0.76488(11) 0.72918(11) 0.0192(4) Uani 1 1 d . . . . .
C30 C 0.29120(19) 0.83744(12) 0.72226(13) 0.0261(5) Uani 1 1 d . . . . .
C31 C 0.3696(2) 0.86717(12) 0.68144(14) 0.0319(5) Uani 1 1 d . . . . .
H31A H 0.3718 0.9150 0.6751 0.038 Uiso 1 1 calc R U . . .
C32 C 0.44227(19) 0.82538(12) 0.65125(12) 0.0284(5) Uani 1 1 d . . . . .
H32A H 0.4947 0.8444 0.6244 0.034 Uiso 1 1 calc R U . . .
C33 C 0.43708(17) 0.75338(11) 0.66123(11) 0.0221(4) Uani 1 1 d . . . . .
H33A H 0.4870 0.7252 0.6405 0.027 Uiso 1 1 calc R U . . .
C34 C 0.21019(17) 0.73212(11) 0.76951(11) 0.0211(4) Uani 1 1 d . . . . .
C35 C 0.13530(19) 0.77421(13) 0.80224(12) 0.0291(5) Uani 1 1 d . . . . .
C36 C 0.0579(2) 0.74019(16) 0.84038(14) 0.0381(6) Uani 1 1 d . . . . .
H36A H 0.0072 0.7660 0.8631 0.046 Uiso 1 1 calc R U . . .
C37 C 0.0569(2) 0.66990(16) 0.84406(14) 0.0395(6) Uani 1 1 d . . . . .
H37A H 0.0054 0.6472 0.8689 0.047 Uiso 1 1 calc R U . . .
C38 C 0.1343(2) 0.63194(14) 0.80996(13) 0.0328(5) Uani 1 1 d . . . . .
H38A H 0.1331 0.5837 0.8127 0.039 Uiso 1 1 calc R U . . .
C39 C 0.2137(2) 0.87860(14) 0.75624(14) 0.0352(6) Uani 1 1 d . . . . .
H39A H 0.2143 0.9267 0.7517 0.042 Uiso 1 1 calc R U . . .
C40 C 0.1397(2) 0.84790(14) 0.79477(15) 0.0375(6) Uani 1 1 d . . . . .
H40A H 0.0905 0.8754 0.8169 0.045 Uiso 1 1 calc R U . . .
O9 O 0.6236(2) 0.73815(18) 1.05438(14) 0.0833(9) Uani 1 1 d . . . . .
C41 C 0.7023(2) 0.73849(19) 1.01989(16) 0.0523(8) Uani 1 1 d . . . . .
H41A H 0.7305 0.6956 1.0079 0.063 Uiso 1 1 calc R U . . .
N5 N 0.75202(18) 0.79484(13) 0.99764(12) 0.0393(5) Uani 1 1 d . . . . .
C42 C 0.7159(4) 0.8633(2) 1.0136(2) 0.0730(13) Uani 1 1 d . . . . .
H42A H 0.7616 0.8969 0.9931 0.109 Uiso 1 1 calc R U . . .
H42B H 0.6379 0.8694 0.9926 0.109 Uiso 1 1 calc R U . . .
H42C H 0.7238 0.8695 1.0656 0.109 Uiso 1 1 calc R U . . .
C43 C 0.8464(2) 0.78780(15) 0.95702(15) 0.0415(6) Uani 1 1 d . . . . .
H43A H 0.8723 0.8330 0.9452 0.062 Uiso 1 1 calc R U . . .
H43B H 0.9071 0.7633 0.9863 0.062 Uiso 1 1 calc R U . . .
H43C H 0.8225 0.7624 0.9127 0.062 Uiso 1 1 calc R U . . .
O10 O 0.1223(2) 0.79705(15) 0.55050(15) 0.0740(7) Uani 1 1 d . . . . .
C44 C 0.1925(3) 0.76493(18) 0.52528(17) 0.0519(8) Uani 1 1 d . . . . .
H44A H 0.1897(3) 0.7094(18) 0.5305(2) 0.062 Uiso 1 1 calc R U . . .
N6 N 0.27302(19) 0.79038(16) 0.49169(13) 0.0515(7) Uani 1 1 d . . . . .
C45 C 0.2843(4) 0.8647(2) 0.4853(2) 0.1013(19) Uani 1 1 d . . . . .
H45A H 0.3465 0.8750 0.4596 0.152 Uiso 1 1 calc R U . . .
H45B H 0.2157 0.8836 0.4589 0.152 Uiso 1 1 calc R U . . .
H45C H 0.2982 0.8850 0.5333 0.152 Uiso 1 1 calc R U . . .
C46 C 0.3524(4) 0.7451(3) 0.4635(2) 0.129(3) Uani 1 1 d . . . . .
H46A H 0.4048 0.7724 0.4409 0.194 Uiso 1 1 calc R U . . .
H46B H 0.3930 0.7186 0.5030 0.194 Uiso 1 1 calc R U . . .
H46C H 0.3122 0.7142 0.4280 0.194 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 O2 2.2812(15) . ?
Cd1 O5 2.3004(15) . ?
Cd1 N1 2.3467(19) . ?
Cd1 N2 2.3527(17) . ?
Cd1 O3 2.4225(16) . ?
Cd1 O1 2.4950(16) . ?
Cd1 O4 2.5106(16) . ?
Cd1 C1 2.730(2) . ?
Cd2 O4 2.2885(16) . ?
Cd2 O6 2.3020(15) . ?
Cd2 N3 2.3377(17) . ?
Cd2 O7 2.3371(17) . ?
Cd2 N4 2.3509(19) . ?
Cd2 O8 2.4322(17) . ?
Cd2 C13 2.725(2) . ?
O1 C1 1.252(3) . ?
O2 C1 1.259(3) . ?
O3 C5 1.241(3) . ?
O4 C5 1.274(3) . ?
O5 C9 1.271(2) . ?
O6 C9 1.247(3) . ?
O7 C13 1.250(3) . ?
O8 C13 1.247(3) . ?
N1 C21 1.327(3) . ?
N1 C17 1.356(3) . ?
N2 C26 1.327(3) . ?
N2 C22 1.354(3) . ?
N3 C33 1.326(3) . ?
N3 C29 1.356(3) . ?
N4 C38 1.325(3) . ?
N4 C34 1.353(3) . ?
C1 C2 1.501(3) . ?
C2 C3 1.388(3) . ?
C2 C4 1.388(3) 3_767 ?
C3 C4 1.387(3) . ?
C3 H3A 0.9300 . ?
C4 C2 1.388(3) 3_767 ?
C4 H4A 0.9300 . ?
C5 C6 1.503(3) . ?
C6 C7 1.387(3) . ?
C6 C8 1.391(3) . ?
C7 C8 1.394(3) 3_666 ?
C7 H7A 0.9300 . ?
C8 C7 1.394(3) 3_666 ?
C8 H8A 0.9300 . ?
C9 C10 1.506(3) . ?
C10 C12 1.386(3) 3_667 ?
C10 C11 1.394(3) . ?
C11 C12 1.391(3) . ?
C11 H11A 0.9300 . ?
C12 C10 1.387(3) 3_667 ?
C12 H12A 0.9300 . ?
C13 C14 1.501(3) . ?
C14 C16 1.384(3) 3_566 ?
C14 C15 1.387(3) . ?
C15 C16 1.383(3) . ?
C15 H15A 0.9300 . ?
C16 C14 1.384(3) 3_566 ?
C16 H16A 0.9300 . ?
C17 C18 1.410(3) . ?
C17 C22 1.450(3) . ?
C18 C19 1.404(3) . ?
C18 C27 1.425(4) . ?
C19 C20 1.360(4) . ?
C19 H19A 0.9300 . ?
C20 C21 1.403(4) . ?
C20 H20A 0.9300 . ?
C21 H21A 0.9300 . ?
C22 C23 1.406(3) . ?
C23 C24 1.409(3) . ?
C23 C28 1.433(3) . ?
C24 C25 1.365(4) . ?
C24 H24A 0.9300 . ?
C25 C26 1.397(3) . ?
C25 H25A 0.9300 . ?
C26 H26A 0.9300 . ?
C27 C28 1.350(4) . ?
C27 H27A 0.9300 . ?
C28 H28A 0.9300 . ?
C29 C30 1.403(3) . ?
C29 C34 1.450(3) . ?
C30 C31 1.408(3) . ?
C30 C39 1.433(3) . ?
C31 C32 1.362(4) . ?
C31 H31A 0.9300 . ?
C32 C33 1.401(3) . ?
C32 H32A 0.9300 . ?
C33 H33A 0.9300 . ?
C34 C35 1.408(3) . ?
C35 C36 1.405(3) . ?
C35 C40 1.428(4) . ?
C36 C37 1.355(4) . ?
C36 H36A 0.9300 . ?
C37 C38 1.400(4) . ?
C37 H37A 0.9300 . ?
C38 H38A 0.9300 . ?
C39 C40 1.351(4) . ?
C39 H39A 0.9300 . ?
C40 H40A 0.9300 . ?
O9 C41 1.211(4) . ?
C41 N5 1.331(4) . ?
C41 H41A 0.9300 . ?
N5 C42 1.431(4) . ?
N5 C43 1.451(3) . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 0.9600 . ?
C43 H43A 0.9600 . ?
C43 H43B 0.9600 . ?
C43 H43C 0.9600 . ?
O10 C44 1.191(4) . ?
C44 N6 1.314(4) . ?
C44 H44A 1.08(3) . ?
N6 C46 1.440(5) . ?
N6 C45 1.445(5) . ?
C45 H45A 0.9600 . ?
C45 H45B 0.9600 . ?
C45 H45C 0.9600 . ?
C46 H46A 0.9600 . ?
C46 H46B 0.9600 . ?
C46 H46C 0.9600 . ?

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 O5 101.15(6) . . ?
O2 Cd1 N1 103.89(7) . . ?
O5 Cd1 N1 152.57(6) . . ?
O2 Cd1 N2 137.29(6) . . ?
O5 Cd1 N2 82.92(5) . . ?
N1 Cd1 N2 71.12(6) . . ?
O2 Cd1 O3 82.13(6) . . ?
O5 Cd1 O3 111.62(6) . . ?
N1 Cd1 O3 82.97(7) . . ?
N2 Cd1 O3 136.28(6) . . ?
O2 Cd1 O1 54.44(5) . . ?
O5 Cd1 O1 96.15(6) . . ?
N1 Cd1 O1 89.43(6) . . ?
N2 Cd1 O1 82.87(5) . . ?
O3 Cd1 O1 132.57(5) . . ?
O2 Cd1 O4 127.88(5) . . ?
O5 Cd1 O4 77.19(5) . . ?
N1 Cd1 O4 95.81(6) . . ?
N2 Cd1 O4 94.66(5) . . ?
O3 Cd1 O4 52.80(5) . . ?
O1 Cd1 O4 173.16(5) . . ?
O2 Cd1 C1 27.25(6) . . ?
O5 Cd1 C1 101.07(6) . . ?
N1 Cd1 C1 96.14(6) . . ?
N2 Cd1 C1 110.05(6) . . ?
O3 Cd1 C1 107.17(6) . . ?
O1 Cd1 C1 27.26(6) . . ?
O4 Cd1 C1 154.94(6) . . ?
O4 Cd2 O6 100.24(6) . . ?
O4 Cd2 N3 84.76(6) . . ?
O6 Cd2 N3 136.60(6) . . ?
O4 Cd2 O7 110.59(7) . . ?
O6 Cd2 O7 82.12(6) . . ?
N3 Cd2 O7 136.63(6) . . ?
O4 Cd2 N4 152.49(6) . . ?
O6 Cd2 N4 88.39(6) . . ?
N3 Cd2 N4 71.47(6) . . ?
O7 Cd2 N4 96.38(7) . . ?
O4 Cd2 O8 98.09(6) . . ?
O6 Cd2 O8 136.42(6) . . ?
N3 Cd2 O8 84.10(5) . . ?
O7 Cd2 O8 54.41(6) . . ?
N4 Cd2 O8 93.15(6) . . ?
O4 Cd2 C13 107.02(6) . . ?
O6 Cd2 C13 109.22(6) . . ?
N3 Cd2 C13 110.30(6) . . ?
O7 Cd2 C13 27.22(6) . . ?
N4 Cd2 C13 94.38(6) . . ?
O8 Cd2 C13 27.22(6) . . ?
C1 O1 Cd1 86.90(12) . . ?
C1 O2 Cd1 96.67(13) . . ?
C5 O3 Cd1 95.16(13) . . ?
C5 O4 Cd2 135.72(14) . . ?
C5 O4 Cd1 90.23(13) . . ?
Cd2 O4 Cd1 107.82(6) . . ?
C9 O5 Cd1 127.90(13) . . ?
C9 O6 Cd2 102.83(13) . . ?
C13 O7 Cd2 93.97(14) . . ?
C13 O8 Cd2 89.60(13) . . ?
C21 N1 C17 118.3(2) . . ?
C21 N1 Cd1 125.37(18) . . ?
C17 N1 Cd1 116.29(14) . . ?
C26 N2 C22 118.38(18) . . ?
C26 N2 Cd1 125.51(14) . . ?
C22 N2 Cd1 116.08(13) . . ?
C33 N3 C29 118.42(18) . . ?
C33 N3 Cd2 125.42(14) . . ?
C29 N3 Cd2 116.08(13) . . ?
C38 N4 C34 118.6(2) . . ?
C38 N4 Cd2 125.74(18) . . ?
C34 N4 Cd2 115.65(14) . . ?
O1 C1 O2 121.71(19) . . ?
O1 C1 C2 119.23(19) . . ?
O2 C1 C2 119.03(18) . . ?
O1 C1 Cd1 65.85(11) . . ?
O2 C1 Cd1 56.08(10) . . ?
C2 C1 Cd1 172.05(14) . . ?
C3 C2 C4 118.8(2) . 3_767 ?
C3 C2 C1 120.76(19) . . ?
C4 C2 C1 120.48(19) 3_767 . ?
C4 C3 C2 120.4(2) . . ?
C4 C3 H3A 119.8 . . ?
C2 C3 H3A 119.8 . . ?
C3 C4 C2 120.8(2) . 3_767 ?
C3 C4 H4A 119.6 . . ?
C2 C4 H4A 119.6 3_767 . ?
O3 C5 O4 121.53(19) . . ?
O3 C5 C6 119.62(19) . . ?
O4 C5 C6 118.75(19) . . ?
C7 C6 C8 119.79(18) . . ?
C7 C6 C5 120.53(18) . . ?
C8 C6 C5 119.62(19) . . ?
C6 C7 C8 120.25(19) . 3_666 ?
C6 C7 H7A 119.9 . . ?
C8 C7 H7A 119.9 3_666 . ?
C6 C8 C7 119.96(19) . 3_666 ?
C6 C8 H8A 120.0 . . ?
C7 C8 H8A 120.0 3_666 . ?
O6 C9 O5 122.20(18) . . ?
O6 C9 C10 119.27(18) . . ?
O5 C9 C10 118.46(18) . . ?
C12 C10 C11 120.14(17) 3_667 . ?
C12 C10 C9 120.04(17) 3_667 . ?
C11 C10 C9 119.73(18) . . ?
C12 C11 C10 119.72(18) . . ?
C12 C11 H11A 120.1 . . ?
C10 C11 H11A 120.1 . . ?
C10 C12 C11 120.15(18) 3_667 . ?
C10 C12 H12A 119.9 3_667 . ?
C11 C12 H12A 119.9 . . ?
O8 C13 O7 121.9(2) . . ?
O8 C13 C14 118.9(2) . . ?
O7 C13 C14 119.2(2) . . ?
O8 C13 Cd2 63.18(12) . . ?
O7 C13 Cd2 58.81(11) . . ?
C14 C13 Cd2 174.72(15) . . ?
C16 C14 C15 118.9(2) 3_566 . ?
C16 C14 C13 120.6(2) 3_566 . ?
C15 C14 C13 120.5(2) . . ?
C16 C15 C14 120.5(2) . . ?
C16 C15 H15A 119.8 . . ?
C14 C15 H15A 119.8 . . ?
C15 C16 C14 120.7(2) . 3_566 ?
C15 C16 H16A 119.7 . . ?
C14 C16 H16A 119.7 3_566 . ?
N1 C17 C18 122.8(2) . . ?
N1 C17 C22 118.17(19) . . ?
C18 C17 C22 119.0(2) . . ?
C19 C18 C17 117.2(2) . . ?
C19 C18 C27 123.1(2) . . ?
C17 C18 C27 119.7(2) . . ?
C20 C19 C18 119.6(2) . . ?
C20 C19 H19A 120.2 . . ?
C18 C19 H19A 120.2 . . ?
C19 C20 C21 119.7(2) . . ?
C19 C20 H20A 120.2 . . ?
C21 C20 H20A 120.2 . . ?
N1 C21 C20 122.4(3) . . ?
N1 C21 H21A 118.8 . . ?
C20 C21 H21A 118.8 . . ?
N2 C22 C23 122.52(19) . . ?
N2 C22 C17 118.35(18) . . ?
C23 C22 C17 119.13(19) . . ?
C22 C23 C24 117.5(2) . . ?
C22 C23 C28 120.3(2) . . ?
C24 C23 C28 122.2(2) . . ?
C25 C24 C23 119.4(2) . . ?
C25 C24 H24A 120.3 . . ?
C23 C24 H24A 120.3 . . ?
C24 C25 C26 119.3(2) . . ?
C24 C25 H25A 120.3 . . ?
C26 C25 H25A 120.3 . . ?
N2 C26 C25 122.9(2) . . ?
N2 C26 H26A 118.6 . . ?
C25 C26 H26A 118.6 . . ?
C28 C27 C18 121.7(2) . . ?
C28 C27 H27A 119.2 . . ?
C18 C27 H27A 119.2 . . ?
C27 C28 C23 120.1(2) . . ?
C27 C28 H28A 119.9 . . ?
C23 C28 H28A 119.9 . . ?
N3 C29 C30 122.46(19) . . ?
N3 C29 C34 118.26(19) . . ?
C30 C29 C34 119.28(19) . . ?
C29 C30 C31 117.6(2) . . ?
C29 C30 C39 120.2(2) . . ?
C31 C30 C39 122.3(2) . . ?
C32 C31 C30 119.6(2) . . ?
C32 C31 H31A 120.2 . . ?
C30 C31 H31A 120.2 . . ?
C31 C32 C33 119.2(2) . . ?
C31 C32 H32A 120.4 . . ?
C33 C32 H32A 120.4 . . ?
N3 C33 C32 122.8(2) . . ?
N3 C33 H33A 118.6 . . ?
C32 C33 H33A 118.6 . . ?
N4 C34 C35 122.5(2) . . ?
N4 C34 C29 118.50(19) . . ?
C35 C34 C29 119.0(2) . . ?
C36 C35 C34 117.0(2) . . ?
C36 C35 C40 123.2(2) . . ?
C34 C35 C40 119.7(2) . . ?
C37 C36 C35 120.1(2) . . ?
C37 C36 H36A 119.9 . . ?
C35 C36 H36A 119.9 . . ?
C36 C37 C38 119.2(2) . . ?
C36 C37 H37A 120.4 . . ?
C38 C37 H37A 120.4 . . ?
N4 C38 C37 122.6(3) . . ?
N4 C38 H38A 118.7 . . ?
C37 C38 H38A 118.7 . . ?
C40 C39 C30 120.3(2) . . ?
C40 C39 H39A 119.8 . . ?
C30 C39 H39A 119.8 . . ?
C39 C40 C35 121.5(2) . . ?
C39 C40 H40A 119.3 . . ?
C35 C40 H40A 119.3 . . ?
O9 C41 N5 125.7(4) . . ?
O9 C41 H41A 117.2 . . ?
N5 C41 H41A 117.2 . . ?
C41 N5 C42 121.7(3) . . ?
C41 N5 C43 120.0(2) . . ?
C42 N5 C43 118.3(3) . . ?
N5 C42 H42A 109.5 . . ?
N5 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
N5 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
N5 C43 H43A 109.5 . . ?
N5 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
N5 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
O10 C44 N6 126.7(3) . . ?
O10 C44 H44A 116.6 . . ?
N6 C44 H44A 116.6 . . ?
C44 N6 C46 120.8(4) . . ?
C44 N6 C45 119.4(3) . . ?
C46 N6 C45 119.7(4) . . ?
N6 C45 H45A 109.5 . . ?
N6 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
N6 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
N6 C46 H46A 109.5 . . ?
N6 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
N6 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?

_refine_diff_density_max         0.599
_refine_diff_density_min         -0.525
_refine_diff_density_rms         0.091

####################################################################### 
# 
# 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_4cyy10
_database_code_depnum_ccdc_archive 'CCDC 1992863'
loop_
_audit_author_name
_audit_author_address
'Xiao-Feng Wang'
;University of South China
China
;
_audit_update_record             
;
2020-03-26 deposited with the CCDC.	2020-05-26 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            'C50 H42 Cd2 N6 O10'
_chemical_formula_weight         1111.69

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           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

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

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

_cell_length_a                   15.7433(4)
_cell_length_b                   16.0405(4)
_cell_length_c                   20.0977(5)
_cell_angle_alpha                90
_cell_angle_beta                 102.8430(10)
_cell_angle_gamma                90
_cell_volume                     4948.3(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    9745
_cell_measurement_theta_min      4.26
_cell_measurement_theta_max      72.53

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.492
_exptl_crystal_F_000             2240
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.050
_exptl_crystal_size_mid          0.040
_exptl_crystal_size_min          0.020
_exptl_absorpt_coefficient_mu    0.922
_shelx_estimated_absorpt_T_min   0.955
_shelx_estimated_absorpt_T_max   0.982
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7004
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            55538
_diffrn_reflns_av_unetI/netI     0.0205
_diffrn_reflns_av_R_equivalents  0.0385
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         2.654
_diffrn_reflns_theta_max         27.564
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             5712
_reflns_number_gt                5117
_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)+(0.0615P)²+25.1983P] 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         5712
_refine_ls_number_parameters     375
_refine_ls_number_restraints     9
_refine_ls_R_factor_all          0.0435
_refine_ls_R_factor_gt           0.0375
_refine_ls_wR_factor_ref         0.1174
_refine_ls_wR_factor_gt          0.1095
_refine_ls_goodness_of_fit_ref   1.126
_refine_ls_restrained_S_all      1.135
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd -0.97564(2) 1.11985(2) 0.33779(2) 0.01368(9) Uani 1 1 d . . . . .
C1 C -1.1877(2) 0.9312(2) 0.24957(17) 0.0183(6) Uani 1 1 d . . . . .
C4 C -1.3137(2) 0.8081(2) 0.25375(17) 0.0193(6) Uani 1 1 d . . . . .
C11 C -1.1203(2) 0.99803(19) 0.24906(17) 0.0179(6) Uani 1 1 d . . . . .
C12 C -1.3800(2) 0.7403(2) 0.25551(18) 0.0203(7) Uani 1 1 d . . . . .
C13 C -0.8833(3) 1.1270(2) 0.49931(19) 0.0298(8) Uani 1 1 d . . . . .
C14 C -0.8189(4) 1.1394(3) 0.5591(2) 0.0474(12) Uani 1 1 d . . . . .
H14A H -0.8341 1.1413 0.6012 0.057 Uiso 1 1 calc R U . . .
C15 C -0.7340(4) 1.1487(4) 0.5551(3) 0.0594(15) Uani 1 1 d . . . . .
H15A H -0.6910 1.1581 0.5944 0.071 Uiso 1 1 calc R U . . .
C16 C -0.7128(3) 1.1440(4) 0.4928(3) 0.0523(13) Uani 1 1 d . . . . .
H16A H -0.6551 1.1478 0.4891 0.063 Uiso 1 1 calc R U . . .
C17 C -0.7791(3) 1.1337(3) 0.4354(2) 0.0400(10) Uani 1 1 d . . . . .
H17A H -0.7649 1.1324 0.3929 0.048 Uiso 1 1 calc R U . . .
C18 C -0.9770(3) 1.1134(2) 0.49886(19) 0.0275(8) Uani 1 1 d . . . . .
C19 C -1.0068(4) 1.0974(3) 0.5578(2) 0.0400(11) Uani 1 1 d . . . . .
H19A H -0.9680 1.0966 0.6002 0.048 Uiso 1 1 calc R U . . .
C20 C -1.0940(4) 1.0827(3) 0.5530(2) 0.0476(12) Uani 1 1 d . . . . .
H20A H -1.1148 1.0714 0.5919 0.057 Uiso 1 1 calc R U . . .
C21 C -1.1498(3) 1.0849(3) 0.4905(3) 0.0455(11) Uani 1 1 d . . . . .
H21A H -1.2091 1.0754 0.4862 0.055 Uiso 1 1 calc R U . . .
C22 C -1.1169(3) 1.1014(3) 0.4337(2) 0.0368(9) Uani 1 1 d . . . . .
H22A H -1.1551 1.1030 0.3912 0.044 Uiso 1 1 calc R U . . .
N1 N -0.8623(2) 1.12553(19) 0.43844(16) 0.0274(7) Uani 1 1 d . . . . .
N2 N -1.0322(2) 1.11526(19) 0.43745(16) 0.0264(7) Uani 1 1 d . . . . .
O1 O -1.12605(17) 1.03664(17) 0.19429(13) 0.0277(6) Uani 1 1 d . . . . .
O2 O -1.06476(17) 1.00853(16) 0.30376(13) 0.0269(6) Uani 1 1 d . . . . .
O3 O -1.40058(18) 0.69571(17) 0.20362(14) 0.0318(6) Uani 1 1 d . . . . .
O4 O -1.40718(17) 0.73394(16) 0.30929(13) 0.0278(6) Uani 1 1 d . . . . .
C2 C -1.1743(8) 0.8496(7) 0.2317(7) 0.030(2) Uani 0.497(4) 1 d . . P A 1
H2A H -1.1236 0.8354 0.2179 0.036 Uiso 0.497(4) 1 calc R U P A 1
C3 C -1.2377(8) 0.7879(7) 0.2345(7) 0.030(3) Uani 0.497(4) 1 d . . P A 1
H3A H -1.2278 0.7331 0.2232 0.035 Uiso 0.497(4) 1 calc R U P A 1
C5 C -1.3293(13) 0.8921(12) 0.2704(6) 0.020(3) Uani 0.497(4) 1 d . . P A 1
C6 C -1.4072(5) 0.9165(5) 0.2901(5) 0.0352(19) Uani 0.497(4) 1 d . . P A 1
H6A H -1.4511 0.8775 0.2895 0.042 Uiso 0.497(4) 1 calc R U P A 1
C7 C -1.4184(7) 0.9977(6) 0.3103(7) 0.056(3) Uani 0.497(4) 1 d . . P A 1
H7A H -1.4674 1.0119 0.3265 0.067 Uiso 0.497(4) 1 calc R U P A 1
C8 C -1.3554(7) 1.0586(6) 0.3062(7) 0.055(3) Uani 0.497(4) 1 d . . P A 1
H8A H -1.3627 1.1131 0.3198 0.066 Uiso 0.497(4) 1 calc R U P A 1
C9 C -1.2828(6) 1.0378(5) 0.2821(5) 0.037(2) Uani 0.497(4) 1 d . . P A 1
H9A H -1.2436 1.0789 0.2759 0.045 Uiso 0.497(4) 1 calc R U P A 1
C10 C -1.2680(12) 0.9531(11) 0.2667(5) 0.018(2) Uani 0.497(4) 1 d . . P A 1
O5' O -0.925(2) 0.653(2) 0.5223(16) 0.301(17) Uiso 0.497(4) 1 d D . P A 1
C23' C -0.8713(17) 0.6864(16) 0.4910(13) 0.159(10) Uiso 0.497(4) 1 d D . P A 1
H23A H -0.8235 0.7185 0.5117 0.191 Uiso 0.497(4) 1 calc R U P A 1
N3' N -0.8947(18) 0.6683(16) 0.4217(14) 0.36(3) Uiso 0.497(4) 1 d D . P A 1
C25' C -0.8437(15) 0.7208(14) 0.3965(11) 0.127(7) Uiso 0.497(4) 1 d D . P A 1
H25A H -0.8541 0.7140 0.3479 0.191 Uiso 0.497(4) 1 calc R U P A 1
H25B H -0.8567 0.7771 0.4070 0.191 Uiso 0.497(4) 1 calc R U P A 1
H25C H -0.7837 0.7088 0.4165 0.191 Uiso 0.497(4) 1 calc R U P A 1
C24' C -0.9629(16) 0.6232(13) 0.3792(13) 0.128(8) Uiso 0.497(4) 1 d D . P A 1
H24A H -0.9916 0.5892 0.4068 0.192 Uiso 0.497(4) 1 calc R U P A 1
H24B H -1.0040 0.6614 0.3530 0.192 Uiso 0.497(4) 1 calc R U P A 1
H24C H -0.9393 0.5883 0.3489 0.192 Uiso 0.497(4) 1 calc R U P A 1
C2' C -1.2721(12) 0.9523(11) 0.2413(9) 0.040(4) Uani 0.503(4) 1 d . . P A 2
H2'A H -1.2890 1.0075 0.2328 0.048 Uiso 0.503(4) 1 calc R U P A 2
C3' C -1.3369(12) 0.8895(12) 0.2455(9) 0.038(4) Uani 0.503(4) 1 d . . P A 2
H3'A H -1.3946 0.9051 0.2425 0.045 Uiso 0.503(4) 1 calc R U P A 2
C5' C -1.2252(8) 0.7861(7) 0.2644(5) 0.021(2) Uani 0.503(4) 1 d . . P A 2
C6' C -1.1982(6) 0.7016(5) 0.2775(6) 0.045(2) Uani 0.503(4) 1 d . . P A 2
H6'A H -1.2397 0.6595 0.2728 0.055 Uiso 0.503(4) 1 calc R U P A 2
C7' C -1.1103(7) 0.6822(6) 0.2971(9) 0.077(5) Uani 0.503(4) 1 d . . P A 2
H7'A H -1.0930 0.6292 0.3135 0.092 Uiso 0.503(4) 1 calc R U P A 2
C8' C -1.0477(7) 0.7424(7) 0.2924(9) 0.076(5) Uani 0.503(4) 1 d . . P A 2
H8'A H -0.9891 0.7278 0.3012 0.092 Uiso 0.503(4) 1 calc R U P A 2
C9' C -1.0725(6) 0.8238(5) 0.2746(6) 0.044(2) Uani 0.503(4) 1 d . . P A 2
H9'A H -1.0304 0.8629 0.2704 0.053 Uiso 0.503(4) 1 calc R U P A 2
C10' C -1.1613(7) 0.8482(7) 0.2628(5) 0.0185(18) Uani 0.503(4) 1 d . . P A 2
O5 O -0.9120(10) 0.4864(9) 0.5844(8) 0.126(5) Uiso 0.503(4) 1 d . . P A 2
C23 C -0.8589(10) 0.5454(9) 0.5814(7) 0.074(4) Uiso 0.503(4) 1 d . . P A 2
H23B H -0.8008 0.5312 0.5853 0.089 Uiso 0.503(4) 1 calc R U P A 2
N3 N -0.8789(7) 0.6224(6) 0.5736(6) 0.058(3) Uiso 0.503(4) 1 d . . P A 2
C24 C -0.9727(8) 0.6535(8) 0.5704(6) 0.059(3) Uiso 0.503(4) 1 d . . P A 2
H24D H -0.9750 0.7128 0.5644 0.088 Uiso 0.503(4) 1 calc R U P A 2
H24E H -1.0119 0.6274 0.5327 0.088 Uiso 0.503(4) 1 calc R U P A 2
H24F H -0.9894 0.6394 0.6121 0.088 Uiso 0.503(4) 1 calc R U P A 2
C25 C -0.8142(6) 0.6865(6) 0.5775(5) 0.043(2) Uiso 0.503(4) 1 d . . P A 2
H25D H -0.8422 0.7399 0.5703 0.064 Uiso 0.503(4) 1 calc R U P A 2
H25E H -0.7755 0.6853 0.6218 0.064 Uiso 0.503(4) 1 calc R U P A 2
H25F H -0.7815 0.6770 0.5432 0.064 Uiso 0.503(4) 1 calc R U P A 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cd1 O4 2.261(2) 3 ?
Cd1 O2 2.280(2) . ?
Cd1 O1 2.285(2) 2_355 ?
Cd1 O3 2.291(3) 4_255 ?
Cd1 N2 2.367(3) . ?
Cd1 N1 2.383(3) . ?
Cd1 Cd1 3.4408(4) 2_355 ?
C1 C2' 1.34(2) . ?
C1 C2 1.386(12) . ?
C1 C10' 1.403(11) . ?
C1 C10 1.425(17) . ?
C1 C11 1.510(4) . ?
C4 C3' 1.36(2) . ?
C4 C3 1.376(12) . ?
C4 C5' 1.407(12) . ?
C4 C5 1.42(2) . ?
C4 C12 1.513(4) . ?
C11 O1 1.249(4) . ?
C11 O2 1.255(4) . ?
C12 O3 1.247(4) . ?
C12 O4 1.252(4) . ?
C13 N1 1.337(5) . ?
C13 C14 1.403(6) . ?
C13 C18 1.489(6) . ?
C14 C15 1.366(8) . ?
C15 C16 1.368(8) . ?
C16 C17 1.382(6) . ?
C17 N1 1.331(6) . ?
C18 N2 1.343(5) . ?
C18 C19 1.392(5) . ?
C19 C20 1.376(7) . ?
C20 C21 1.363(8) . ?
C21 C22 1.380(6) . ?
C22 N2 1.337(6) . ?
O1 Cd1 2.285(2) 2_355 ?
O3 Cd1 2.291(3) 4_245 ?
O4 Cd1 2.261(2) 3_445 ?
C2 C3 1.415(16) . ?
C5 C10 1.39(3) . ?
C5 C6 1.42(2) . ?
C6 C7 1.387(13) . ?
C7 C8 1.408(14) . ?
C8 C9 1.378(13) . ?
C9 C10 1.42(2) . ?
O5' C23' 1.28(3) . ?
C23' N3' 1.391(19) . ?
N3' C25' 1.338(18) . ?
N3' C24' 1.413(18) . ?
C2' C3' 1.45(3) . ?
C5' C10' 1.422(16) . ?
C5' C6' 1.426(14) . ?
C6' C7' 1.389(15) . ?
C7' C8' 1.398(15) . ?
C8' C9' 1.386(14) . ?
C9' C10' 1.420(13) . ?
O5 C23 1.273(19) . ?
C23 N3 1.276(16) . ?
N3 C25 1.437(14) . ?
N3 C24 1.547(16) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O4 Cd1 O2 148.65(9) 3 . ?
O4 Cd1 O1 89.89(10) 3 2_355 ?
O2 Cd1 O1 83.16(10) . 2_355 ?
O4 Cd1 O3 83.86(10) 3 4_255 ?
O2 Cd1 O3 83.68(10) . 4_255 ?
O1 Cd1 O3 143.18(10) 2_355 4_255 ?
O4 Cd1 N2 121.99(10) 3 . ?
O2 Cd1 N2 84.67(10) . . ?
O1 Cd1 N2 129.77(10) 2_355 . ?
O3 Cd1 N2 82.77(10) 4_255 . ?
O4 Cd1 N1 82.81(10) 3 . ?
O2 Cd1 N1 125.40(10) . . ?
O1 Cd1 N1 79.76(10) 2_355 . ?
O3 Cd1 N1 134.75(11) 4_255 . ?
N2 Cd1 N1 68.58(12) . . ?
O4 Cd1 Cd1 75.54(7) 3 2_355 ?
O2 Cd1 Cd1 73.16(6) . 2_355 ?
O1 Cd1 Cd1 73.80(7) 2_355 2_355 ?
O3 Cd1 Cd1 69.50(7) 4_255 2_355 ?
N2 Cd1 Cd1 145.87(9) . 2_355 ?
N1 Cd1 Cd1 145.55(8) . 2_355 ?
C2' C1 C10' 120.3(9) . . ?
C2 C1 C10 119.3(9) . . ?
C2' C1 C11 119.9(8) . . ?
C2 C1 C11 121.4(5) . . ?
C10' C1 C11 119.7(5) . . ?
C10 C1 C11 119.3(8) . . ?
C3' C4 C5' 119.4(9) . . ?
C3 C4 C5 119.7(10) . . ?
C3' C4 C12 121.8(8) . . ?
C3 C4 C12 119.0(5) . . ?
C5' C4 C12 118.7(5) . . ?
C5 C4 C12 121.3(9) . . ?
O1 C11 O2 127.3(3) . . ?
O1 C11 C1 116.4(3) . . ?
O2 C11 C1 116.3(3) . . ?
O3 C12 O4 126.9(3) . . ?
O3 C12 C4 116.4(3) . . ?
O4 C12 C4 116.7(3) . . ?
N1 C13 C14 120.5(4) . . ?
N1 C13 C18 116.0(3) . . ?
C14 C13 C18 123.5(4) . . ?
C15 C14 C13 119.7(5) . . ?
C14 C15 C16 119.2(4) . . ?
C15 C16 C17 118.6(5) . . ?
N1 C17 C16 122.7(4) . . ?
N2 C18 C19 121.0(4) . . ?
N2 C18 C13 116.1(3) . . ?
C19 C18 C13 122.9(4) . . ?
C20 C19 C18 119.4(4) . . ?
C21 C20 C19 119.3(4) . . ?
C20 C21 C22 118.9(5) . . ?
N2 C22 C21 122.6(5) . . ?
C17 N1 C13 119.1(4) . . ?
C17 N1 Cd1 121.6(3) . . ?
C13 N1 Cd1 119.1(3) . . ?
C22 N2 C18 118.8(4) . . ?
C22 N2 Cd1 121.1(3) . . ?
C18 N2 Cd1 119.3(3) . . ?
C11 O1 Cd1 128.4(2) . 2_355 ?
C11 O2 Cd1 129.1(2) . . ?
C12 O3 Cd1 130.6(2) . 4_245 ?
C12 O4 Cd1 123.9(2) . 3_445 ?
C1 C2 C3 120.1(9) . . ?
C4 C3 C2 120.7(9) . . ?
C10 C5 C4 119.8(16) . . ?
C10 C5 C6 118.2(16) . . ?
C4 C5 C6 122.0(14) . . ?
C7 C6 C5 120.8(10) . . ?
C6 C7 C8 119.9(9) . . ?
C9 C8 C7 120.1(9) . . ?
C8 C9 C10 119.8(10) . . ?
C5 C10 C9 120.8(15) . . ?
C5 C10 C1 120.2(15) . . ?
C9 C10 C1 118.9(13) . . ?
O5' C23' N3' 110(3) . . ?
C25' N3' C23' 101(2) . . ?
C25' N3' C24' 122(3) . . ?
C23' N3' C24' 135(3) . . ?
C1 C2' C3' 120.5(16) . . ?
C4 C3' C2' 120.1(16) . . ?
C4 C5' C10' 120.1(9) . . ?
C4 C5' C6' 120.7(9) . . ?
C10' C5' C6' 119.1(10) . . ?
C7' C6' C5' 120.2(9) . . ?
C6' C7' C8' 119.9(10) . . ?
C9' C8' C7' 120.4(9) . . ?
C8' C9' C10' 120.9(9) . . ?
C1 C10' C9' 122.3(8) . . ?
C1 C10' C5' 119.2(9) . . ?
C9' C10' C5' 118.5(9) . . ?
O5 C23 N3 125.4(15) . . ?
C23 N3 C25 122.3(12) . . ?
C23 N3 C24 121.6(11) . . ?
C25 N3 C24 115.5(9) . . ?

_refine_diff_density_max         1.150
_refine_diff_density_min         -1.155
_refine_diff_density_rms         0.205

