# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# 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_3PYCN
_database_code_depnum_ccdc_archive 'CCDC 2217160'
loop_
_audit_author_name
_audit_author_address
'Wen-Hua Zhang'
;Soochow University
China
;

_audit_update_record             
;
2022-11-03 deposited with the CCDC.	2023-02-14 downloaded from the CCDC.
;
_publcif_datablock.id            {4a14550c-74e8-4814-b975-ce00017ecd7e}

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C66 H38 Cd3 N4 O14'
_chemical_formula_sum            'C66 H38 Cd3 N4 O14'
_chemical_formula_weight         1448.20

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

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

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

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

_cell_length_a                   13.356(12)
_cell_length_b                   13.382(12)
_cell_length_c                   14.538(13)
_cell_angle_alpha                77.483(13)
_cell_angle_beta                 75.916(13)
_cell_angle_gamma                76.218(14)
_cell_volume                     2413(4)
_cell_formula_units_Z            1
_cell_measurement_temperature    213(2)
_cell_measurement_reflns_used    5052
_cell_measurement_theta_min      2.36
_cell_measurement_theta_max      27.25

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    0.997
_exptl_crystal_F_000             718
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    0.699
_shelx_estimated_absorpt_T_min   0.902
_shelx_estimated_absorpt_T_max   0.933
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.904
_exptl_absorpt_correction_T_max  0.932
_exptl_absorpt_process_details   
;
 Sheldrick, G.M. SADABS (Program for Scaling and Correction of Area Detector
 Data), version 2008/1; University of Göttingen: Göttingen, Germany, 2008.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      213(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker Apex II'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_number            8466
_diffrn_reflns_av_unetI/netI     0.5066
_diffrn_reflns_av_R_equivalents  0.2394
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.900
_diffrn_reflns_theta_max         25.350
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.957
_diffrn_measured_fraction_theta_full 0.958
_diffrn_reflns_Laue_measured_fraction_max 0.957
_diffrn_reflns_Laue_measured_fraction_full 0.958
_diffrn_reflns_point_group_measured_fraction_max 0.957
_diffrn_reflns_point_group_measured_fraction_full 0.958
_reflns_number_total             8466
_reflns_number_gt                1968
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker PHOTON II'
_computing_cell_refinement       'Bruker PHOTON II'
_computing_data_reduction        'Bruker PHOTON II'
_computing_structure_solution    'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_publication_material  'publCIF (Westrip, 2010)'
_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)+(0.0102P)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         8466
_refine_ls_number_parameters     239
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.2780
_refine_ls_R_factor_gt           0.1078
_refine_ls_wR_factor_ref         0.2082
_refine_ls_wR_factor_gt          0.1854
_refine_ls_goodness_of_fit_ref   0.947
_refine_ls_restrained_S_all      0.947
_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 0.000000 0.500000 0.000000 0.0641(7) Uani 1 2 d S . P . .
Cd2 Cd 0.23549(9) 0.63692(9) -0.01086(9) 0.0778(6) Uani 1 1 d . . . . .
O1 O 0.1418(7) 0.3918(7) 0.0551(7) 0.0820(18) Uani 1 1 d . . . . .
O2 O 0.2738(7) 0.4687(7) 0.0461(7) 0.0820(18) Uani 1 1 d . . . . .
O3 O 0.2534(8) -0.2189(8) 0.8641(7) 0.107(5) Uani 1 1 d . . . . .
O4 O 0.3287(9) -0.3807(9) 0.8330(8) 0.105(5) Uani 1 1 d . . . . .
O5 O 1.1123(7) -0.2864(8) 0.1148(6) 0.0829(17) Uani 1 1 d . . . . .
O6 O 1.0459(6) -0.3518(8) 0.0174(7) 0.0829(17) Uani 1 1 d . . . . .
C1 C 0.2274(13) 0.3963(12) 0.0713(12) 0.0820(18) Uani 1 1 d . . . . .
C2 C 0.2894(12) 0.2977(11) 0.1181(11) 0.0820(18) Uani 1 1 d . . . . .
C3 C 0.2429(11) 0.2135(10) 0.1594(10) 0.0820(18) Uani 1 1 d . . . . .
H3A H 0.172917 0.218032 0.154817 0.098 Uiso 1 1 calc R U . . .
C4 C 0.2949(10) 0.1204(10) 0.2086(10) 0.0820(18) Uani 1 1 d . . . . .
H4A H 0.263151 0.062154 0.234971 0.098 Uiso 1 1 calc R U . . .
C5 C 0.4031(12) 0.1217(11) 0.2154(11) 0.0820(18) Uani 1 1 d . . . . .
C6 C 0.4500(12) 0.2025(12) 0.1759(12) 0.0820(18) Uani 1 1 d . . . . .
H6A H 0.519153 0.201124 0.180865 0.098 Uiso 1 1 calc R U . . .
C7 C 0.3912(11) 0.2903(11) 0.1263(10) 0.078(6) Uani 1 1 d . . . . .
H7A H 0.423830 0.347370 0.096832 0.094 Uiso 1 1 calc R U . . .
C8 C 0.3068(11) -0.2808(15) 0.8062(13) 0.065(5) Uani 1 1 d . . . . .
C9 C 0.3463(11) -0.2327(15) 0.7023(11) 0.079(6) Uani 1 1 d . . . . .
C10 C 0.3217(11) -0.1287(13) 0.6734(12) 0.079(6) Uani 1 1 d . . . . .
H10A H 0.276729 -0.085121 0.715479 0.095 Uiso 1 1 calc R U . . .
C11 C 0.3648(11) -0.0874(12) 0.5788(11) 0.085(6) Uani 1 1 d . . . . .
H11A H 0.348025 -0.014910 0.558138 0.102 Uiso 1 1 calc R U . . .
C12 C 0.4328(11) -0.1505(11) 0.5132(10) 0.084(3) Uani 1 1 d . . . . .
C13 C 0.4628(10) -0.2571(11) 0.5485(10) 0.084(3) Uani 1 1 d . . . . .
H13A H 0.511076 -0.301399 0.508947 0.101 Uiso 1 1 calc R U . . .
C14 C 0.4198(12) -0.2966(12) 0.6439(12) 0.106(7) Uani 1 1 d . . . . .
H14A H 0.441074 -0.367532 0.668528 0.127 Uiso 1 1 calc R U . . .
C15 C 1.0356(11) -0.3014(13) 0.0864(11) 0.0829(17) Uani 1 1 d . . . . .
C16 C 0.9277(10) -0.2496(12) 0.1349(11) 0.0829(17) Uani 1 1 d . . . . .
C17 C 0.9109(10) -0.2331(11) 0.2299(10) 0.0829(17) Uani 1 1 d . . . . .
H17A H 0.967660 -0.254062 0.261879 0.099 Uiso 1 1 calc R U . . .
C18 C 0.8135(10) -0.1870(11) 0.2789(10) 0.0829(17) Uani 1 1 d . . . . .
H18A H 0.802118 -0.175852 0.342565 0.099 Uiso 1 1 calc R U . . .
C19 C 0.7309(10) -0.1575(12) 0.2235(11) 0.0829(17) Uani 1 1 d . . . . .
C20 C 0.7494(10) -0.1693(11) 0.1311(10) 0.0829(17) Uani 1 1 d . . . . .
H20A H 0.694203 -0.145258 0.097270 0.099 Uiso 1 1 calc R U . . .
C21 C 0.8489(10) -0.2166(11) 0.0830(10) 0.0829(17) Uani 1 1 d . . . . .
H21A H 0.860700 -0.225130 0.018445 0.099 Uiso 1 1 calc R U . . .
C22 C 0.4580(11) 0.0197(11) 0.2724(11) 0.084(3) Uani 1 1 d . . . . .
C23 C 0.4208(11) -0.0233(11) 0.3634(11) 0.084(3) Uani 1 1 d . . . . .
H23A H 0.352091 0.005412 0.392807 0.101 Uiso 1 1 calc R U . . .
C24 C 0.4766(11) -0.1065(11) 0.4163(10) 0.084(3) Uani 1 1 d . . . . .
C25 C 0.5775(12) -0.1483(11) 0.3696(11) 0.097(7) Uani 1 1 d . . . . .
H25A H 0.618378 -0.205342 0.402693 0.116 Uiso 1 1 calc R U . . .
C26 C 0.6186(10) -0.1080(12) 0.2761(10) 0.071(5) Uani 1 1 d . . . . .
C27 C 0.5622(11) -0.0225(10) 0.2244(11) 0.085(6) Uani 1 1 d . . . . .
H27A H 0.590777 0.006163 0.161196 0.102 Uiso 1 1 calc R U . . .
N1 N 0.0960(14) 0.5562(15) -0.1556(10) 0.070(3) Uani 0.5 1 d G . P A 1
C28 C 0.0637(12) 0.6581(13) -0.1998(13) 0.070(3) Uani 0.5 1 d G . P A 1
H28 H 0.012009 0.704762 -0.165126 0.084 Uiso 0.5 1 calc R U P A 1
C29 C 0.1078(14) 0.6908(12) -0.2955(13) 0.070(3) Uani 0.5 1 d G . P A 1
H29 H 0.085882 0.759634 -0.325445 0.084 Uiso 0.5 1 calc R U P A 1
C30 C 0.1842(14) 0.6217(15) -0.3468(10) 0.070(3) Uani 0.5 1 d G . P A 1
H30 H 0.213989 0.643852 -0.411513 0.084 Uiso 0.5 1 calc R U P A 1
C31 C 0.2165(12) 0.5199(14) -0.3025(13) 0.070(3) Uani 0.5 1 d G . P A 1
C32 C 0.1725(14) 0.4872(11) -0.2069(13) 0.070(3) Uani 0.5 1 d G . P A 1
H32 H 0.194350 0.418321 -0.176943 0.084 Uiso 0.5 1 calc R U P A 1
C33 C 0.298(2) 0.462(2) -0.3481(19) 0.070(3) Uani 0.5 1 d . . P A 1
N2 N 0.3921(17) 0.4104(16) -0.3694(15) 0.070(3) Uani 0.5 1 d . . P A 1
O8 O 0.0833(16) 0.5229(16) -0.1683(15) 0.070(3) Uani 0.5 1 d . . P A 2
O7 O 0.342(2) 0.6857(16) 0.058(2) 0.120(4) Uani 0.5 1 d . U P B 1
N3 N 0.3627(19) 0.665(2) 0.057(2) 0.120(4) Uani 0.5 1 d G . P B 2
C34 C 0.428(2) 0.5887(13) 0.110(2) 0.120(4) Uani 0.5 1 d G . P B 2
H34A H 0.422326 0.518297 0.118748 0.144 Uiso 0.5 1 calc R U P B 2
C35 C 0.5004(19) 0.6167(17) 0.1483(16) 0.120(4) Uani 0.5 1 d G . P B 2
H35A H 0.544294 0.565194 0.183637 0.144 Uiso 0.5 1 calc R U P B 2
C36 C 0.5083(19) 0.721(2) 0.1347(17) 0.120(4) Uani 0.5 1 d G . P B 2
H36A H 0.557462 0.739748 0.160862 0.144 Uiso 0.5 1 calc R U P B 2
C37 C 0.443(2) 0.7970(13) 0.0824(18) 0.120(4) Uani 0.5 1 d G . P B 2
C38 C 0.3706(19) 0.7690(18) 0.0437(18) 0.120(4) Uani 0.5 1 d G . P B 2
H38A H 0.326693 0.820513 0.008308 0.144 Uiso 0.5 1 calc R U P B 2
C39 C 0.454(3) 0.909(2) 0.059(3) 0.120(4) Uani 0.5 1 d . . P B 2
N4 N 0.500000 1.000000 0.000000 0.120(4) Uani 1 2 d S . 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 O1 2.292(9) . ?
Cd1 O1 2.292(9) 2_565 ?
Cd1 O6 2.290(12) 2_655 ?
Cd1 O6 2.290(12) 1_465 ?
Cd1 N1 2.374(13) . ?
Cd1 N1 2.374(13) 2_565 ?
Cd1 O8 2.415(19) 2_565 ?
Cd1 O8 2.415(19) . ?
Cd2 O2 2.205(9) . ?
Cd2 O7 2.21(3) . ?
Cd2 N3 2.30(2) . ?
Cd2 O4 2.340(11) 1_564 ?
Cd2 O3 2.360(10) 1_564 ?
Cd2 O5 2.375(8) 1_465 ?
Cd2 O6 2.438(9) 1_465 ?
Cd2 C8 2.681(18) 1_564 ?
Cd2 C15 2.725(13) 1_465 ?
O1 C1 1.240(18) . ?
O2 C1 1.217(16) . ?
O3 C8 1.278(15) . ?
O4 C8 1.291(17) . ?
O5 C15 1.264(18) . ?
O6 C15 1.290(17) . ?
C1 C2 1.501(18) . ?
C2 C7 1.371(18) . ?
C2 C3 1.369(17) . ?
C3 C4 1.410(15) . ?
C3 H3A 0.9400 . ?
C4 C5 1.476(19) . ?
C4 H4A 0.9400 . ?
C5 C6 1.330(18) . ?
C5 C22 1.555(17) . ?
C6 C7 1.409(17) . ?
C6 H6A 0.9400 . ?
C7 H7A 0.9400 . ?
C8 C9 1.53(2) . ?
C9 C10 1.348(18) . ?
C9 C14 1.388(17) . ?
C10 C11 1.402(17) . ?
C10 H10A 0.9400 . ?
C11 C12 1.418(16) . ?
C11 H11A 0.9400 . ?
C12 C13 1.404(16) . ?
C12 C24 1.440(16) . ?
C13 C14 1.404(17) . ?
C13 H13A 0.9400 . ?
C14 H14A 0.9400 . ?
C15 C16 1.515(16) . ?
C16 C21 1.376(18) . ?
C16 C17 1.402(17) . ?
C17 C18 1.391(14) . ?
C17 H17A 0.9400 . ?
C18 C19 1.452(19) . ?
C18 H18A 0.9400 . ?
C19 C20 1.342(17) . ?
C19 C26 1.568(15) . ?
C20 C21 1.412(14) . ?
C20 H20A 0.9400 . ?
C21 H21A 0.9400 . ?
C22 C23 1.348(16) . ?
C22 C27 1.437(16) . ?
C23 C24 1.378(17) . ?
C23 H23A 0.9400 . ?
C24 C25 1.397(16) . ?
C25 C26 1.378(16) . ?
C25 H25A 0.9400 . ?
C26 C27 1.391(16) . ?
C27 H27A 0.9400 . ?
N1 C28 1.3900 . ?
N1 C32 1.3900 . ?
C28 C29 1.3900 . ?
C28 H28 0.9400 . ?
C29 C30 1.3900 . ?
C29 H29 0.9400 . ?
C30 C31 1.3900 . ?
C30 H30 0.9400 . ?
C31 C33 1.31(3) . ?
C31 C32 1.3900 . ?
C32 H32 0.9400 . ?
C33 N2 1.28(3) . ?
N3 C34 1.3900 . ?
N3 C38 1.3900 . ?
C34 C35 1.3900 . ?
C34 H34A 0.9400 . ?
C35 C36 1.3900 . ?
C35 H35A 0.9400 . ?
C36 C37 1.3900 . ?
C36 H36A 0.9400 . ?
C37 C38 1.3900 . ?
C37 C39 1.50(3) . ?
C38 H38A 0.9400 . ?
C39 N4 1.50(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 O1 180.0(3) . 2_565 ?
O1 Cd1 O6 86.5(3) . 2_655 ?
O1 Cd1 O6 93.5(3) 2_565 2_655 ?
O1 Cd1 O6 93.5(3) . 1_465 ?
O1 Cd1 O6 86.5(3) 2_565 1_465 ?
O6 Cd1 O6 180.0(4) 2_655 1_465 ?
O1 Cd1 N1 95.5(5) . . ?
O1 Cd1 N1 84.5(5) 2_565 . ?
O6 Cd1 N1 103.1(5) 2_655 . ?
O6 Cd1 N1 76.9(5) 1_465 . ?
O1 Cd1 N1 84.5(5) . 2_565 ?
O1 Cd1 N1 95.5(5) 2_565 2_565 ?
O6 Cd1 N1 76.9(5) 2_655 2_565 ?
O6 Cd1 N1 103.1(5) 1_465 2_565 ?
N1 Cd1 N1 180.0 . 2_565 ?
O1 Cd1 O8 83.4(6) . 2_565 ?
O1 Cd1 O8 96.6(6) 2_565 2_565 ?
O6 Cd1 O8 91.0(5) 2_655 2_565 ?
O6 Cd1 O8 89.0(5) 1_465 2_565 ?
N1 Cd1 O8 165.8(8) . 2_565 ?
N1 Cd1 O8 14.2(8) 2_565 2_565 ?
O1 Cd1 O8 96.6(6) . . ?
O1 Cd1 O8 83.4(6) 2_565 . ?
O6 Cd1 O8 89.0(5) 2_655 . ?
O6 Cd1 O8 91.0(5) 1_465 . ?
O8 Cd1 O8 180.0 2_565 . ?
O2 Cd2 O7 96.5(7) . . ?
O2 Cd2 N3 89.6(8) . . ?
O2 Cd2 O4 94.2(4) . 1_564 ?
O7 Cd2 O4 105.6(9) . 1_564 ?
O2 Cd2 O3 151.3(3) . 1_564 ?
O7 Cd2 O3 89.3(8) . 1_564 ?
O4 Cd2 O3 57.2(3) 1_564 1_564 ?
O2 Cd2 O5 106.0(3) . 1_465 ?
O7 Cd2 O5 79.5(9) . 1_465 ?
O4 Cd2 O5 158.6(3) 1_564 1_465 ?
O3 Cd2 O5 102.7(3) 1_564 1_465 ?
O2 Cd2 O6 95.9(3) . 1_465 ?
O7 Cd2 O6 135.3(9) . 1_465 ?
O4 Cd2 O6 116.1(4) 1_564 1_465 ?
O3 Cd2 O6 99.6(3) 1_564 1_465 ?
O5 Cd2 O6 55.8(3) 1_465 1_465 ?
O2 Cd2 C8 122.9(4) . 1_564 ?
O7 Cd2 C8 98.7(9) . 1_564 ?
O4 Cd2 C8 28.8(3) 1_564 1_564 ?
O3 Cd2 C8 28.5(4) 1_564 1_564 ?
O5 Cd2 C8 130.8(4) 1_465 1_564 ?
O6 Cd2 C8 109.9(4) 1_465 1_564 ?
O2 Cd2 C15 103.7(4) . 1_465 ?
O7 Cd2 C15 107.0(9) . 1_465 ?
O4 Cd2 C15 140.3(5) 1_564 1_465 ?
O3 Cd2 C15 101.3(4) 1_564 1_465 ?
O5 Cd2 C15 27.6(4) 1_465 1_465 ?
O6 Cd2 C15 28.2(4) 1_465 1_465 ?
C8 Cd2 C15 123.1(5) 1_564 1_465 ?
C1 O1 Cd1 139.8(10) . . ?
C1 O2 Cd2 136.6(10) . . ?
C8 O3 Cd2 89.8(10) . 1_546 ?
C8 O4 Cd2 90.4(10) . 1_546 ?
C15 O5 Cd2 91.8(9) . 1_645 ?
C15 O6 Cd1 136.8(10) . 1_645 ?
C15 O6 Cd2 88.4(8) . 1_645 ?
Cd1 O6 Cd2 113.6(3) 1_645 1_645 ?
O2 C1 O1 128.1(15) . . ?
O2 C1 C2 114.0(16) . . ?
O1 C1 C2 117.5(16) . . ?
C7 C2 C3 117.7(13) . . ?
C7 C2 C1 122.0(16) . . ?
C3 C2 C1 120.2(15) . . ?
C2 C3 C4 123.2(15) . . ?
C2 C3 H3A 118.4 . . ?
C4 C3 H3A 118.4 . . ?
C3 C4 C5 114.7(14) . . ?
C3 C4 H4A 122.6 . . ?
C5 C4 H4A 122.6 . . ?
C6 C5 C4 123.2(14) . . ?
C6 C5 C22 122.7(15) . . ?
C4 C5 C22 114.1(14) . . ?
C5 C6 C7 117.0(16) . . ?
C5 C6 H6A 121.5 . . ?
C7 C6 H6A 121.5 . . ?
C2 C7 C6 124.2(15) . . ?
C2 C7 H7A 117.9 . . ?
C6 C7 H7A 117.9 . . ?
O3 C8 O4 122.5(16) . . ?
O3 C8 C9 117.6(16) . . ?
O4 C8 C9 120.0(14) . . ?
O3 C8 Cd2 61.7(8) . 1_546 ?
O4 C8 Cd2 60.8(9) . 1_546 ?
C9 C8 Cd2 179.2(12) . 1_546 ?
C10 C9 C14 121.4(15) . . ?
C10 C9 C8 120.2(14) . . ?
C14 C9 C8 117.7(15) . . ?
C9 C10 C11 118.2(14) . . ?
C9 C10 H10A 120.9 . . ?
C11 C10 H10A 120.9 . . ?
C10 C11 C12 122.6(14) . . ?
C10 C11 H11A 118.7 . . ?
C12 C11 H11A 118.7 . . ?
C13 C12 C11 117.2(14) . . ?
C13 C12 C24 120.8(12) . . ?
C11 C12 C24 121.8(13) . . ?
C14 C13 C12 119.1(13) . . ?
C14 C13 H13A 120.5 . . ?
C12 C13 H13A 120.5 . . ?
C9 C14 C13 121.1(14) . . ?
C9 C14 H14A 119.5 . . ?
C13 C14 H14A 119.5 . . ?
O6 C15 O5 123.8(12) . . ?
O6 C15 C16 120.7(15) . . ?
O5 C15 C16 115.5(15) . . ?
O6 C15 Cd2 63.4(7) . 1_645 ?
O5 C15 Cd2 60.6(7) . 1_645 ?
C16 C15 Cd2 170.9(12) . 1_645 ?
C21 C16 C17 121.4(12) . . ?
C21 C16 C15 118.8(14) . . ?
C17 C16 C15 119.8(14) . . ?
C18 C17 C16 122.7(14) . . ?
C18 C17 H17A 118.7 . . ?
C16 C17 H17A 118.7 . . ?
C17 C18 C19 114.5(13) . . ?
C17 C18 H18A 122.7 . . ?
C19 C18 H18A 122.7 . . ?
C20 C19 C18 122.1(12) . . ?
C20 C19 C26 121.2(13) . . ?
C18 C19 C26 116.7(13) . . ?
C19 C20 C21 122.3(14) . . ?
C19 C20 H20A 118.8 . . ?
C21 C20 H20A 118.8 . . ?
C16 C21 C20 116.9(14) . . ?
C16 C21 H21A 121.5 . . ?
C20 C21 H21A 121.5 . . ?
C23 C22 C27 119.6(13) . . ?
C23 C22 C5 125.6(12) . . ?
C27 C22 C5 114.4(12) . . ?
C22 C23 C24 124.4(13) . . ?
C22 C23 H23A 117.8 . . ?
C24 C23 H23A 117.8 . . ?
C23 C24 C25 116.1(13) . . ?
C23 C24 C12 122.3(12) . . ?
C25 C24 C12 121.5(13) . . ?
C26 C25 C24 121.7(13) . . ?
C26 C25 H25A 119.1 . . ?
C24 C25 H25A 119.1 . . ?
C25 C26 C27 121.5(12) . . ?
C25 C26 C19 121.2(12) . . ?
C27 C26 C19 117.3(13) . . ?
C26 C27 C22 116.7(13) . . ?
C26 C27 H27A 121.7 . . ?
C22 C27 H27A 121.7 . . ?
C28 N1 C32 120.0 . . ?
C28 N1 Cd1 117.6(10) . . ?
C32 N1 Cd1 121.8(10) . . ?
C29 C28 N1 120.0 . . ?
C29 C28 H28 120.0 . . ?
N1 C28 H28 120.0 . . ?
C28 C29 C30 120.0 . . ?
C28 C29 H29 120.0 . . ?
C30 C29 H29 120.0 . . ?
C29 C30 C31 120.0 . . ?
C29 C30 H30 120.0 . . ?
C31 C30 H30 120.0 . . ?
C33 C31 C32 121.0(19) . . ?
C33 C31 C30 118.3(18) . . ?
C32 C31 C30 120.0 . . ?
C31 C32 N1 120.0 . . ?
C31 C32 H32 120.0 . . ?
N1 C32 H32 120.0 . . ?
N2 C33 C31 160(3) . . ?
C34 N3 C38 120.0 . . ?
C34 N3 Cd2 125.9(16) . . ?
C38 N3 Cd2 114.1(16) . . ?
N3 C34 C35 120.0 . . ?
N3 C34 H34A 120.0 . . ?
C35 C34 H34A 120.0 . . ?
C34 C35 C36 120.0 . . ?
C34 C35 H35A 120.0 . . ?
C36 C35 H35A 120.0 . . ?
C37 C36 C35 120.0 . . ?
C37 C36 H36A 120.0 . . ?
C35 C36 H36A 120.0 . . ?
C36 C37 C38 120.0 . . ?
C36 C37 C39 122(3) . . ?
C38 C37 C39 118(3) . . ?
C37 C38 N3 120.0 . . ?
C37 C38 H38A 120.0 . . ?
N3 C38 H38A 120.0 . . ?
C37 C39 N4 154(3) . . ?
C39 N4 C39 180.0 2_675 . ?

_refine_diff_density_max         1.601
_refine_diff_density_min         -1.066
_refine_diff_density_rms         0.131

# start Validation Reply Form

_vrf_PLAT026_I                   
;
PROBLEM: Ratio Observed / Unique Reflections (too) Low .. 19% Check
RESPONSE: The block crystal quickly (in a few seconds) disintegrated 
                   into small thin crystalline plates upon contact with the ligand.
                   This is the key reason for the low quality of the crystals.
;
# end Validation Reply Form




loop_
_publcif_info_exptl_table_extra_item
sin_theta_over_lambda_max

loop_
_publcif_info_exptl_table_header_item
?
####################################################################### 
# 
# 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_4PYCN
_database_code_depnum_ccdc_archive 'CCDC 2217161'
loop_
_audit_author_name
_audit_author_address
'Wen-Hua Zhang'
;Soochow University
China
;

_audit_update_record             
;
2022-11-03 deposited with the CCDC.	2023-02-14 downloaded from the CCDC.
;
_publcif_datablock.id            {c40cab20-0fd8-421c-b339-c0a63e01eb32}

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C78 H46 Cd3 N8 O12'
_chemical_formula_sum            'C78 H46 Cd3 N8 O12'
_chemical_formula_weight         1624.43

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

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

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

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

_cell_length_a                   12.986(6)
_cell_length_b                   13.000(7)
_cell_length_c                   13.638(7)
_cell_angle_alpha                78.032(8)
_cell_angle_beta                 78.169(7)
_cell_angle_gamma                80.196(7)
_cell_volume                     2184.8(19)
_cell_formula_units_Z            1
_cell_measurement_temperature    213(2)
_cell_measurement_reflns_used    6330
_cell_measurement_theta_min      2.26
_cell_measurement_theta_max      21.24

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.235
_exptl_crystal_F_000             810
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.350
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.220
_exptl_absorpt_coefficient_mu    0.779
_shelx_estimated_absorpt_T_min   0.772
_shelx_estimated_absorpt_T_max   0.847
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.792
_exptl_absorpt_correction_T_max  0.843
_exptl_absorpt_process_details   
;
 Sheldrick, G.M. SADABS (Program for Scaling and Correction of Area Detector
 Data), version 2008/1; University of Göttingen: Göttingen, Germany, 2008.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      213(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker Apex II'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_number            8620
_diffrn_reflns_av_unetI/netI     0.2568
_diffrn_reflns_av_R_equivalents  0.1087
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         1.551
_diffrn_reflns_theta_max         26.967
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.904
_diffrn_measured_fraction_theta_full 0.951
_diffrn_reflns_Laue_measured_fraction_max 0.904
_diffrn_reflns_Laue_measured_fraction_full 0.951
_diffrn_reflns_point_group_measured_fraction_max 0.904
_diffrn_reflns_point_group_measured_fraction_full 0.951
_reflns_number_total             8620
_reflns_number_gt                2683
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker Apex II'
_computing_cell_refinement       'Bruker Apex II'
_computing_data_reduction        'Bruker Apex II'
_computing_structure_solution    'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_publication_material  'publCIF (Westrip, 2010)'
_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)+(0.0600P)²+2.0000P] 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         8620
_refine_ls_number_parameters     440
_refine_ls_number_restraints     330
_refine_ls_R_factor_all          0.2405
_refine_ls_R_factor_gt           0.1034
_refine_ls_wR_factor_ref         0.2376
_refine_ls_wR_factor_gt          0.2081
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_restrained_S_all      1.028
_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 2.000000 0.000000 1.000000 0.0587(5) Uani 1 2 d S . P . .
Cd2 Cd 1.76826(7) -0.14303(8) 0.98147(8) 0.0746(4) Uani 1 1 d . . . . .
O1 O 1.8634(5) 0.1038(6) 0.9394(6) 0.068(2) Uani 1 1 d . . . . .
O2 O 1.7230(6) 0.0309(7) 0.9533(7) 0.084(3) Uani 1 1 d . . . . .
O5 O 0.9557(6) 0.8479(7) 0.9582(6) 0.068(3) Uani 1 1 d . . . . .
O6 O 0.8889(6) 0.7705(7) 0.8650(6) 0.074(3) Uani 1 1 d . . . . .
N2 N 2.2087(18) 0.2424(17) 0.4513(15) 0.213(10) Uani 1 1 d . . . . .
N3 N 1.6486(8) -0.1557(9) 0.8823(9) 0.077(4) Uani 1 1 d . . . . .
N4 N 1.3897(15) -0.0976(17) 0.6200(17) 0.164(8) Uani 1 1 d . . . . .
C1 C 1.7733(10) 0.1020(10) 0.9316(9) 0.0611(18) Uani 1 1 d . . . . .
C2 C 1.7109(8) 0.2066(9) 0.8884(9) 0.0611(18) Uani 1 1 d . . . . .
C3 C 1.7649(8) 0.2944(9) 0.8421(9) 0.0611(18) Uani 1 1 d . . . . .
H3A H 1.838001 0.290213 0.841528 0.073 Uiso 1 1 calc R U . . .
C4 C 1.7098(10) 0.3865(10) 0.7977(9) 0.075(4) Uani 1 1 d . . . . .
H4A H 1.747128 0.442922 0.762363 0.089 Uiso 1 1 calc R U . . .
C5 C 1.6070(10) 0.3974(9) 0.8035(9) 0.069(4) Uani 1 1 d . . . . .
C6 C 1.5518(9) 0.3114(10) 0.8570(10) 0.076(4) Uani 1 1 d . . . . .
H6A H 1.477304 0.318907 0.866280 0.091 Uiso 1 1 calc R U . . .
C7 C 1.6069(8) 0.2185(9) 0.8947(9) 0.0611(18) Uani 1 1 d . . . . .
H7A H 1.569958 0.160700 0.926173 0.073 Uiso 1 1 calc R U . . .
O3 O 1.685(2) 0.8712(10) 0.1433(15) 0.066(5) Uani 0.52(3) 1 d D U P A 1
O4 O 1.739(2) 0.7083(17) 0.1109(17) 0.066(5) Uani 0.52(3) 1 d D U P A 1
C8 C 1.6879(8) 0.7697(10) 0.1688(9) 0.053(3) Uani 0.52(3) 1 d D U P A 1
C9 C 1.6522(14) 0.7292(13) 0.2779(8) 0.052(6) Uani 0.52(3) 1 d DG U P A 1
C10 C 1.5971(19) 0.7994(13) 0.3408(11) 0.053(7) Uani 0.52(3) 1 d DG U P A 1
H10A H 1.586897 0.872526 0.314844 0.064 Uiso 0.52(3) 1 calc R U P A 1
C11 C 1.5572(18) 0.7615(17) 0.4421(10) 0.043(6) Uani 0.52(3) 1 d DG U P A 1
H11A H 1.519941 0.808991 0.484688 0.051 Uiso 0.52(3) 1 calc R U P A 1
C12 C 1.5723(14) 0.6534(18) 0.4805(8) 0.059(7) Uani 0.52(3) 1 d DG U P A 1
C13 C 1.6273(19) 0.5831(14) 0.4176(13) 0.041(4) Uani 0.52(3) 1 d DG U P A 1
H13A H 1.637522 0.509988 0.443608 0.050 Uiso 0.52(3) 1 calc R U P A 1
C14 C 1.6673(18) 0.6210(13) 0.3163(12) 0.041(4) Uani 0.52(3) 1 d DG U P A 1
H14A H 1.704478 0.573521 0.273764 0.050 Uiso 0.52(3) 1 calc R U P A 1
O3A O 1.643(2) 0.8597(15) 0.1293(16) 0.066(5) Uani 0.48(3) 1 d D U P A 2
O4A O 1.766(2) 0.718(2) 0.1218(18) 0.066(5) Uani 0.48(3) 1 d D U P A 2
C8A C 1.6879(8) 0.7697(10) 0.1688(9) 0.053(3) Uani 0.48(3) 1 d D U P A 2
C9A C 1.6472(15) 0.7242(16) 0.2759(9) 0.057(7) Uani 0.48(3) 1 d DG U P A 2
C10A C 1.5589(18) 0.7771(19) 0.3303(13) 0.059(8) Uani 0.48(3) 1 d DG U P A 2
H10B H 1.524119 0.841022 0.298717 0.071 Uiso 0.48(3) 1 calc R U P A 2
C11A C 1.5221(18) 0.736(2) 0.4315(12) 0.054(8) Uani 0.48(3) 1 d DG U P A 2
H11B H 1.462373 0.771325 0.468264 0.065 Uiso 0.48(3) 1 calc R U P A 2
C12A C 1.5735(15) 0.641(2) 0.4782(9) 0.063(8) Uani 0.48(3) 1 d DG U P A 2
C13A C 1.6618(18) 0.5881(17) 0.4238(13) 0.041(4) Uani 0.48(3) 1 d DG U P A 2
H13B H 1.696534 0.524205 0.455420 0.050 Uiso 0.48(3) 1 calc R U P A 2
C14A C 1.6986(16) 0.6297(17) 0.3227(13) 0.041(4) Uani 0.48(3) 1 d DG U P A 2
H14B H 1.758283 0.593901 0.285873 0.050 Uiso 0.48(3) 1 calc R U P A 2
C15 C 0.9691(10) 0.7904(10) 0.8918(8) 0.057(4) Uani 1 1 d . . . . .
C16 C 1.0771(9) 0.7439(9) 0.8518(9) 0.057(4) Uani 1 1 d . . . . .
C17 C 1.1575(8) 0.7320(9) 0.9076(9) 0.054(3) Uani 1 1 d . . . . .
H17A H 1.143753 0.753795 0.971179 0.064 Uiso 1 1 calc R U . . .
C18 C 1.2564(9) 0.6885(9) 0.8695(9) 0.068(4) Uani 1 1 d . . . . .
H18A H 1.311053 0.678858 0.907613 0.082 Uiso 1 1 calc R U . . .
C19 C 1.2777(9) 0.6586(9) 0.7762(9) 0.059(4) Uani 1 1 d . . . . .
C20 C 1.1942(9) 0.6675(11) 0.7197(10) 0.076(4) Uani 1 1 d . . . . .
H20A H 1.206777 0.642073 0.658110 0.091 Uiso 1 1 calc R U . . .
C21 C 1.0946(9) 0.7145(9) 0.7581(9) 0.064(4) Uani 1 1 d . . . . .
H21A H 1.039330 0.726307 0.720468 0.077 Uiso 1 1 calc R U . . .
C22 C 1.5448(9) 0.4909(9) 0.7454(9) 0.061(4) Uani 1 1 d . . . . .
C23 C 1.5829(9) 0.5305(9) 0.6471(9) 0.072(4) Uani 1 1 d . . . . .
H23A H 1.652176 0.503850 0.618966 0.087 Uiso 1 1 calc R U . . .
C24 C 1.5265(10) 0.6071(9) 0.5863(8) 0.064(4) Uani 1 1 d . . . . .
C25 C 1.4279(8) 0.6458(9) 0.6312(9) 0.062(4) Uani 1 1 d . . . . .
H25A H 1.386821 0.698669 0.591872 0.074 Uiso 1 1 calc R U . . .
C26 C 1.3858(8) 0.6114(9) 0.7305(9) 0.054(3) Uani 1 1 d . . . . .
C27 C 1.4448(9) 0.5322(9) 0.7863(8) 0.074(4) Uani 1 1 d . . . . .
H27A H 1.416076 0.505590 0.854086 0.088 Uiso 1 1 calc R U . . .
N1 N 2.0879(6) 0.0657(7) 0.8387(5) 0.066(3) Uani 1 1 d G . . . .
C28 C 2.1468(7) 0.0049(6) 0.7685(8) 0.094(5) Uani 1 1 d G . . . .
H28A H 2.164974 -0.068469 0.788824 0.113 Uiso 1 1 calc R U . . .
C29 C 2.1789(8) 0.0528(10) 0.6682(7) 0.109(6) Uani 1 1 d G . . . .
H29A H 2.218752 0.011690 0.620746 0.131 Uiso 1 1 calc R U . . .
C30 C 2.1520(9) 0.1613(10) 0.6381(6) 0.121(6) Uani 1 1 d G . . . .
C31 C 2.0931(9) 0.2220(7) 0.7083(9) 0.099(5) Uani 1 1 d G . . . .
H31A H 2.074959 0.295414 0.687938 0.118 Uiso 1 1 calc R U . . .
C32 C 2.0610(6) 0.1742(7) 0.8086(8) 0.090(5) Uani 1 1 d G . . . .
H32A H 2.021180 0.215257 0.856017 0.108 Uiso 1 1 calc R U . . .
C33 C 2.1843(16) 0.2100(18) 0.5351(16) 0.140(8) Uani 1 1 d . . . . .
C34 C 1.5650(11) -0.0803(12) 0.8858(11) 0.081(4) Uani 1 1 d . . . . .
H34A H 1.556108 -0.032429 0.930890 0.098 Uiso 1 1 calc R U . . .
C35 C 1.4916(12) -0.0722(11) 0.8238(14) 0.092(5) Uani 1 1 d . . . . .
H35A H 1.427495 -0.026557 0.834449 0.110 Uiso 1 1 calc R U . . .
C36 C 1.5098(17) -0.1276(15) 0.7494(14) 0.109(6) Uani 1 1 d . . . . .
C37 C 1.5986(17) -0.2008(17) 0.7438(14) 0.138(8) Uani 1 1 d . . . . .
H37A H 1.612733 -0.245117 0.694825 0.166 Uiso 1 1 calc R U . . .
C38 C 1.6643(11) -0.2088(13) 0.8078(14) 0.102(6) Uani 1 1 d . . . . .
H38A H 1.727284 -0.256301 0.799168 0.122 Uiso 1 1 calc R U . . .
C39 C 1.4478(19) -0.109(2) 0.677(2) 0.152(9) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cd1 O1 2.230(7) . ?
Cd1 O1 2.230(7) 2_957 ?
Cd1 N1 2.323(7) . ?
Cd1 N1 2.323(7) 2_957 ?
Cd1 O5 2.357(10) 1_645 ?
Cd1 O5 2.357(10) 2_867 ?
Cd2 O2 2.210(8) . ?
Cd2 O3 2.280(19) 1_546 ?
Cd2 N3 2.305(12) . ?
Cd2 O6 2.316(8) 1_645 ?
Cd2 O3A 2.32(2) 1_546 ?
Cd2 O4A 2.35(3) 1_546 ?
Cd2 O4 2.36(2) 1_546 ?
Cd2 O5 2.375(7) 1_645 ?
Cd2 C8 2.648(11) 1_546 ?
Cd2 C15 2.722(11) 1_645 ?
O1 C1 1.201(13) . ?
O2 C1 1.176(13) . ?
O5 C15 1.258(13) . ?
O6 C15 1.253(14) . ?
N2 C33 1.13(2) . ?
N3 C38 1.307(16) . ?
N3 C34 1.333(16) . ?
N4 C39 1.16(2) . ?
C1 C2 1.529(15) . ?
C2 C7 1.320(14) . ?
C2 C3 1.410(14) . ?
C3 C4 1.377(14) . ?
C3 H3A 0.9400 . ?
C4 C5 1.306(16) . ?
C4 H4A 0.9400 . ?
C5 C6 1.420(16) . ?
C5 C22 1.511(14) . ?
C6 C7 1.354(14) . ?
C6 H6A 0.9400 . ?
C7 H7A 0.9400 . ?
O3 C8 1.289(15) . ?
O4 C8 1.251(16) . ?
C8 C9 1.477(14) . ?
C9 C10 1.3900 . ?
C9 C14 1.3900 . ?
C10 C11 1.3900 . ?
C10 H10A 0.9400 . ?
C11 C12 1.3900 . ?
C11 H11A 0.9400 . ?
C12 C13 1.3900 . ?
C12 C24 1.485(13) . ?
C13 C14 1.3900 . ?
C13 H13A 0.9400 . ?
C14 H14A 0.9400 . ?
O3A C8A 1.279(15) . ?
O4A C8A 1.257(16) . ?
C8A C9A 1.482(14) . ?
C9A C10A 1.3900 . ?
C9A C14A 1.3900 . ?
C10A C11A 1.3900 . ?
C10A H10B 0.9400 . ?
C11A C12A 1.3900 . ?
C11A H11B 0.9400 . ?
C12A C13A 1.3900 . ?
C12A C24 1.481(14) . ?
C13A C14A 1.3900 . ?
C13A H13B 0.9400 . ?
C14A H14B 0.9400 . ?
C15 C16 1.471(14) . ?
C16 C21 1.373(15) . ?
C16 C17 1.384(15) . ?
C17 C18 1.357(13) . ?
C17 H17A 0.9400 . ?
C18 C19 1.368(15) . ?
C18 H18A 0.9400 . ?
C19 C20 1.430(16) . ?
C19 C26 1.497(14) . ?
C20 C21 1.380(14) . ?
C20 H20A 0.9400 . ?
C21 H21A 0.9400 . ?
C22 C23 1.356(14) . ?
C22 C27 1.370(14) . ?
C23 C24 1.369(14) . ?
C23 H23A 0.9400 . ?
C24 C25 1.362(14) . ?
C25 C26 1.365(14) . ?
C25 H25A 0.9400 . ?
C26 C27 1.368(14) . ?
C27 H27A 0.9400 . ?
N1 C28 1.3900 . ?
N1 C32 1.3900 . ?
C28 C29 1.3900 . ?
C28 H28A 0.9400 . ?
C29 C30 1.3900 . ?
C29 H29A 0.9400 . ?
C30 C31 1.3900 . ?
C30 C33 1.43(2) . ?
C31 C32 1.3900 . ?
C31 H31A 0.9400 . ?
C32 H32A 0.9400 . ?
C34 C35 1.376(19) . ?
C34 H34A 0.9400 . ?
C35 C36 1.32(2) . ?
C35 H35A 0.9400 . ?
C36 C39 1.36(3) . ?
C36 C37 1.36(2) . ?
C37 C38 1.32(2) . ?
C37 H37A 0.9400 . ?
C38 H38A 0.9400 . ?

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 O1 180.0(2) . 2_957 ?
O1 Cd1 N1 81.2(3) . . ?
O1 Cd1 N1 98.8(3) 2_957 . ?
O1 Cd1 N1 98.8(3) . 2_957 ?
O1 Cd1 N1 81.2(3) 2_957 2_957 ?
N1 Cd1 N1 180.0 . 2_957 ?
O1 Cd1 O5 92.5(3) . 1_645 ?
O1 Cd1 O5 87.5(3) 2_957 1_645 ?
N1 Cd1 O5 96.6(3) . 1_645 ?
N1 Cd1 O5 83.4(3) 2_957 1_645 ?
O1 Cd1 O5 87.5(3) . 2_867 ?
O1 Cd1 O5 92.5(3) 2_957 2_867 ?
N1 Cd1 O5 83.4(3) . 2_867 ?
N1 Cd1 O5 96.6(3) 2_957 2_867 ?
O5 Cd1 O5 180.00(16) 1_645 2_867 ?
O2 Cd2 O3 83.0(4) . 1_546 ?
O2 Cd2 N3 88.4(4) . . ?
O3 Cd2 N3 111.0(8) 1_546 . ?
O2 Cd2 O6 122.2(3) . 1_645 ?
O3 Cd2 O6 152.1(5) 1_546 1_645 ?
N3 Cd2 O6 83.6(4) . 1_645 ?
O2 Cd2 O3A 84.9(5) . 1_546 ?
O3 Cd2 O3A 16.5(9) 1_546 1_546 ?
N3 Cd2 O3A 94.7(9) . 1_546 ?
O6 Cd2 O3A 152.7(5) 1_645 1_546 ?
O2 Cd2 O4A 137.6(5) . 1_546 ?
O3 Cd2 O4A 55.1(5) 1_546 1_546 ?
N3 Cd2 O4A 110.9(10) . 1_546 ?
O6 Cd2 O4A 97.9(4) 1_645 1_546 ?
O2 Cd2 O4 139.8(4) . 1_546 ?
O3 Cd2 O4 57.2(5) 1_546 1_546 ?
N3 Cd2 O4 99.8(8) . 1_546 ?
O6 Cd2 O4 98.0(4) 1_645 1_546 ?
O2 Cd2 O5 100.1(3) . 1_645 ?
O3 Cd2 O5 113.5(8) 1_546 1_645 ?
N3 Cd2 O5 135.4(3) . 1_645 ?
O6 Cd2 O5 54.8(3) 1_645 1_645 ?
O4 Cd2 O5 101.0(7) 1_546 1_645 ?
O2 Cd2 C8 111.6(4) . 1_546 ?
O3 Cd2 C8 29.1(4) 1_546 1_546 ?
N3 Cd2 C8 105.3(4) . 1_546 ?
O6 Cd2 C8 125.7(4) 1_645 1_546 ?
O4 Cd2 C8 28.2(4) 1_546 1_546 ?
O5 Cd2 C8 111.6(3) 1_645 1_546 ?
O2 Cd2 C15 114.5(4) . 1_645 ?
O3 Cd2 C15 135.6(7) 1_546 1_645 ?
N3 Cd2 C15 110.0(4) . 1_645 ?
O6 Cd2 C15 27.3(3) 1_645 1_645 ?
O4 Cd2 C15 99.6(5) 1_546 1_645 ?
O5 Cd2 C15 27.5(3) 1_645 1_645 ?
C8 Cd2 C15 121.4(3) 1_546 1_645 ?
C1 O1 Cd1 141.0(8) . . ?
C1 O2 Cd2 132.4(8) . . ?
C15 O5 Cd1 145.9(8) . 1_465 ?
C15 O5 Cd2 91.8(7) . 1_465 ?
Cd1 O5 Cd2 109.8(3) 1_465 1_465 ?
C15 O6 Cd2 94.7(7) . 1_465 ?
C38 N3 C34 116.2(13) . . ?
C38 N3 Cd2 127.7(9) . . ?
C34 N3 Cd2 113.8(11) . . ?
O2 C1 O1 129.7(12) . . ?
O2 C1 C2 112.9(11) . . ?
O1 C1 C2 117.4(12) . . ?
C7 C2 C3 118.2(11) . . ?
C7 C2 C1 122.2(11) . . ?
C3 C2 C1 119.5(10) . . ?
C4 C3 C2 119.5(11) . . ?
C4 C3 H3A 120.2 . . ?
C2 C3 H3A 120.2 . . ?
C5 C4 C3 121.6(12) . . ?
C5 C4 H4A 119.2 . . ?
C3 C4 H4A 119.2 . . ?
C4 C5 C6 118.5(10) . . ?
C4 C5 C22 123.6(11) . . ?
C6 C5 C22 117.5(11) . . ?
C7 C6 C5 119.7(11) . . ?
C7 C6 H6A 120.2 . . ?
C5 C6 H6A 120.2 . . ?
C2 C7 C6 122.1(12) . . ?
C2 C7 H7A 119.0 . . ?
C6 C7 H7A 119.0 . . ?
C8 O3 Cd2 91.5(11) . 1_564 ?
C8 O4 Cd2 88.9(13) . 1_564 ?
O4 C8 O3 121.9(14) . . ?
O4 C8 C9 120.6(15) . . ?
O3 C8 C9 115.8(13) . . ?
O4 C8 Cd2 62.9(12) . 1_564 ?
O3 C8 Cd2 59.4(9) . 1_564 ?
C9 C8 Cd2 172.3(11) . 1_564 ?
C10 C9 C14 120.0 . . ?
C10 C9 C8 119.4(11) . . ?
C14 C9 C8 120.5(11) . . ?
C11 C10 C9 120.0 . . ?
C11 C10 H10A 120.0 . . ?
C9 C10 H10A 120.0 . . ?
C10 C11 C12 120.0 . . ?
C10 C11 H11A 120.0 . . ?
C12 C11 H11A 120.0 . . ?
C13 C12 C11 120.0 . . ?
C13 C12 C24 117.2(14) . . ?
C11 C12 C24 122.7(14) . . ?
C14 C13 C12 120.0 . . ?
C14 C13 H13A 120.0 . . ?
C12 C13 H13A 120.0 . . ?
C13 C14 C9 120.0 . . ?
C13 C14 H14A 120.0 . . ?
C9 C14 H14A 120.0 . . ?
O4A C8A O3A 123.5(15) . . ?
O4A C8A C9A 117.7(15) . . ?
O3A C8A C9A 118.8(13) . . ?
C10A C9A C14A 120.0 . . ?
C10A C9A C8A 120.0(11) . . ?
C14A C9A C8A 120.0(11) . . ?
C9A C10A C11A 120.0 . . ?
C9A C10A H10B 120.0 . . ?
C11A C10A H10B 120.0 . . ?
C10A C11A C12A 120.0 . . ?
C10A C11A H11B 120.0 . . ?
C12A C11A H11B 120.0 . . ?
C11A C12A C13A 120.0 . . ?
C11A C12A C24 114.1(14) . . ?
C13A C12A C24 125.9(14) . . ?
C14A C13A C12A 120.0 . . ?
C14A C13A H13B 120.0 . . ?
C12A C13A H13B 120.0 . . ?
C13A C14A C9A 120.0 . . ?
C13A C14A H14B 120.0 . . ?
C9A C14A H14B 120.0 . . ?
O6 C15 O5 118.6(10) . . ?
O6 C15 C16 121.9(13) . . ?
O5 C15 C16 119.5(13) . . ?
O6 C15 Cd2 58.0(6) . 1_465 ?
O5 C15 Cd2 60.7(5) . 1_465 ?
C16 C15 Cd2 173.8(8) . 1_465 ?
C21 C16 C17 122.0(10) . . ?
C21 C16 C15 117.8(12) . . ?
C17 C16 C15 120.2(12) . . ?
C18 C17 C16 119.1(11) . . ?
C18 C17 H17A 120.4 . . ?
C16 C17 H17A 120.4 . . ?
C17 C18 C19 120.9(12) . . ?
C17 C18 H18A 119.6 . . ?
C19 C18 H18A 119.6 . . ?
C18 C19 C20 120.2(10) . . ?
C18 C19 C26 122.7(12) . . ?
C20 C19 C26 117.0(11) . . ?
C21 C20 C19 118.3(11) . . ?
C21 C20 H20A 120.9 . . ?
C19 C20 H20A 120.9 . . ?
C16 C21 C20 119.3(11) . . ?
C16 C21 H21A 120.3 . . ?
C20 C21 H21A 120.3 . . ?
C23 C22 C27 117.5(10) . . ?
C23 C22 C5 120.5(9) . . ?
C27 C22 C5 121.7(10) . . ?
C22 C23 C24 123.9(10) . . ?
C22 C23 H23A 118.1 . . ?
C24 C23 H23A 118.1 . . ?
C25 C24 C23 116.0(10) . . ?
C25 C24 C12A 124.4(12) . . ?
C23 C24 C12A 119.6(12) . . ?
C25 C24 C12 121.0(12) . . ?
C23 C24 C12 122.8(12) . . ?
C24 C25 C26 123.1(10) . . ?
C24 C25 H25A 118.5 . . ?
C26 C25 H25A 118.5 . . ?
C25 C26 C27 118.0(9) . . ?
C25 C26 C19 120.6(10) . . ?
C27 C26 C19 121.3(10) . . ?
C26 C27 C22 121.4(10) . . ?
C26 C27 H27A 119.3 . . ?
C22 C27 H27A 119.3 . . ?
C28 N1 C32 120.0 . . ?
C28 N1 Cd1 125.7(6) . . ?
C32 N1 Cd1 113.3(6) . . ?
N1 C28 C29 120.0 . . ?
N1 C28 H28A 120.0 . . ?
C29 C28 H28A 120.0 . . ?
C30 C29 C28 120.0 . . ?
C30 C29 H29A 120.0 . . ?
C28 C29 H29A 120.0 . . ?
C29 C30 C31 120.0 . . ?
C29 C30 C33 119.9(12) . . ?
C31 C30 C33 120.1(12) . . ?
C32 C31 C30 120.0 . . ?
C32 C31 H31A 120.0 . . ?
C30 C31 H31A 120.0 . . ?
C31 C32 N1 120.0 . . ?
C31 C32 H32A 120.0 . . ?
N1 C32 H32A 120.0 . . ?
N2 C33 C30 175(3) . . ?
N3 C34 C35 120.4(15) . . ?
N3 C34 H34A 119.8 . . ?
C35 C34 H34A 119.8 . . ?
C36 C35 C34 121.0(15) . . ?
C36 C35 H35A 119.5 . . ?
C34 C35 H35A 119.5 . . ?
C35 C36 C39 122.3(19) . . ?
C35 C36 C37 117.2(17) . . ?
C39 C36 C37 120(2) . . ?
C38 C37 C36 119.2(17) . . ?
C38 C37 H37A 120.4 . . ?
C36 C37 H37A 120.4 . . ?
N3 C38 C37 125.1(15) . . ?
N3 C38 H38A 117.5 . . ?
C37 C38 H38A 117.5 . . ?
N4 C39 C36 175(3) . . ?

_refine_diff_density_max         1.701
_refine_diff_density_min         -1.168
_refine_diff_density_rms         0.150




loop_
_publcif_info_exptl_table_extra_item
sin_theta_over_lambda_max

loop_
_publcif_info_exptl_table_header_item
?
