# Electronic Supplementary Material (ESI) for ChemComm.
# 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_CD3-40S
_database_code_depnum_ccdc_archive 'CCDC 1978516'
loop_
_audit_author_name
_audit_author_address
'Wen-Hua Zhang'
;Soochow University
China
;

_audit_update_record             
;
2020-01-17 deposited with the CCDC.	2020-04-28 downloaded from the CCDC.
;
_publcif_datablock.id            {a98d6aa6-d5d5-4e99-8ee4-8d2faf074c9d}

# publcif _publ_body_element loop end

_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 H44 Cd3 N2 O14, C12 H10 N2 [+ solvent]'
_chemical_formula_sum            'C78 H54 Cd3 N4 O14'
_chemical_formula_weight         1608.45

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                   16.320(5)
_cell_length_b                   16.974(5)
_cell_length_c                   19.292(6)
_cell_angle_alpha                88.171(7)
_cell_angle_beta                 70.164(7)
_cell_angle_gamma                62.671(6)
_cell_volume                     4417(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    9931
_cell_measurement_theta_min      2.27
_cell_measurement_theta_max      26.74

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.209
_exptl_crystal_F_000             1612
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    0.770
_shelx_estimated_absorpt_T_min   0.861
_shelx_estimated_absorpt_T_max   0.927
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.871
_exptl_absorpt_correction_T_max  0.926
_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      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_decay_%        0
_diffrn_reflns_number            99801
_diffrn_reflns_av_unetI/netI     0.1560
_diffrn_reflns_av_R_equivalents  0.1427
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         2.195
_diffrn_reflns_theta_max         28.374
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             21854
_reflns_number_gt                10040
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         21854
_refine_ls_number_parameters     868
_refine_ls_number_restraints     131
_refine_ls_R_factor_all          0.1899
_refine_ls_R_factor_gt           0.0949
_refine_ls_wR_factor_ref         0.3477
_refine_ls_wR_factor_gt          0.2847
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_restrained_S_all      1.027
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd 0.73510(4) 0.28748(4) 0.73816(3) 0.03317(19) Uani 1 1 d . . . . .
Cd2 Cd 0.82699(4) 0.37565(4) 0.55617(4) 0.0365(2) Uani 1 1 d . . . . .
Cd3 Cd 0.64130(5) 0.20179(4) 0.92410(4) 0.0405(2) Uani 1 1 d . . . . .
O1 O 0.8082(5) 0.2602(5) 0.5049(4) 0.0560(19) Uani 1 1 d . . . . .
O2 O 0.7215(4) 0.3215(4) 0.6214(3) 0.0348(14) Uani 1 1 d . . . . .
O3 O 0.7830(6) -0.4807(4) 0.6082(5) 0.067(2) Uani 1 1 d . . . . .
O4 O 0.7115(5) -0.4927(4) 0.5337(4) 0.0555(18) Uani 1 1 d . . . . .
O5 O -0.0774(5) 0.3321(5) 0.6226(4) 0.0557(19) Uani 1 1 d . . . . .
O6 O -0.1006(4) 0.2290(4) 0.6871(4) 0.0473(16) Uani 1 1 d . . . . .
O7 O 0.5566(5) 0.2314(4) 0.8479(4) 0.0497(17) Uani 1 1 d . . . . .
O8 O 0.5703(4) 0.3453(5) 0.7937(4) 0.060(2) Uani 1 1 d . . . . .
O9 O -0.3335(6) 0.3092(6) 0.9705(4) 0.072(2) Uani 1 1 d . . . . .
O10 O -0.2499(5) 0.2556(4) 0.8541(4) 0.0457(16) Uani 1 1 d . . . . .
O11 O -0.2306(9) 1.0611(6) 0.8705(8) 0.162(6) Uani 1 1 d . . . . .
O12 O -0.3438(8) 1.0678(6) 0.9594(8) 0.150(6) Uani 1 1 d . . . . .
O1W O 0.7074(6) 0.4308(5) 0.7517(4) 0.073(2) Uani 1 1 d . . . . .
H1W1 H 0.649473 0.468672 0.758136 0.088 Uiso 1 1 d R U . . .
H2W1 H 0.744161 0.451282 0.727665 0.088 Uiso 1 1 d R U . . .
O2W O 0.7610(5) 0.1466(4) 0.7190(4) 0.064(2) Uani 1 1 d . . . . .
H1W2 H 0.733515 0.116309 0.717595 0.077 Uiso 1 1 d R U . . .
H2W2 H 0.819694 0.111349 0.712744 0.077 Uiso 1 1 d R U . . .
N1 N 0.9490(6) 0.3575(6) 0.4485(4) 0.052(2) Uani 1 1 d . . . . .
N2 N 1.4914(7) 0.2622(7) 0.0229(5) 0.068(3) Uani 1 1 d . . . . .
C1 C 0.9848(8) 0.4154(8) 0.4320(7) 0.069(4) Uani 1 1 d . . . . .
H1A H 0.954845 0.467162 0.465906 0.083 Uiso 1 1 calc R U . . .
C2 C 1.0655(8) 0.4030(9) 0.3661(7) 0.071(3) Uani 1 1 d . . . . .
H2A H 1.092058 0.442139 0.357803 0.085 Uiso 1 1 calc R U . . .
C3 C 1.1018(9) 0.3280(10) 0.3150(6) 0.075(4) Uani 1 1 d . . . . .
C4 C 1.0635(12) 0.2736(10) 0.3280(9) 0.133(8) Uani 1 1 d . . . . .
H4A H 1.086179 0.225404 0.292292 0.159 Uiso 1 1 calc R U . . .
C5 C 0.9893(10) 0.2891(9) 0.3953(8) 0.103(5) Uani 1 1 d . . . . .
H5A H 0.965387 0.248091 0.404250 0.124 Uiso 1 1 calc R U . . .
C6 C 1.1892(11) 0.3081(11) 0.2438(7) 0.092(4) Uani 1 1 d . . . . .
H6A H 1.213622 0.254929 0.213271 0.110 Uiso 1 1 calc R U . . .
C7 C 1.2349(9) 0.3545(11) 0.2192(7) 0.088(4) Uani 1 1 d . . . . .
H7A H 1.212243 0.409202 0.246864 0.106 Uiso 1 1 calc R U . . .
C8 C 1.3205(8) 0.3242(9) 0.1501(7) 0.066(3) Uani 1 1 d . . . . .
C9 C 1.3613(10) 0.3781(8) 0.1222(7) 0.087(4) Uani 1 1 d . . . . .
H9A H 1.331901 0.436107 0.146572 0.104 Uiso 1 1 calc R U . . .
C10 C 1.4430(9) 0.3493(8) 0.0602(7) 0.078(4) Uani 1 1 d . . . . .
H10A H 1.467665 0.388452 0.041694 0.093 Uiso 1 1 calc R U . . .
C11 C 1.4526(11) 0.2132(10) 0.0452(8) 0.100(5) Uani 1 1 d . . . . .
H11A H 1.481582 0.156500 0.018453 0.120 Uiso 1 1 calc R U . . .
C12 C 1.3632(9) 0.2417(9) 0.1119(8) 0.088(5) Uani 1 1 d . . . . .
H12A H 1.336241 0.203506 0.127620 0.106 Uiso 1 1 calc R U . . .
C13 C 0.7426(6) 0.2697(6) 0.5660(6) 0.038(2) Uani 1 1 d . . . . .
C14 C 0.6867(6) 0.2175(6) 0.5726(5) 0.038(2) Uani 1 1 d . . . . .
C15 C 0.5930(6) 0.2508(6) 0.6267(6) 0.045(2) Uani 1 1 d . . . . .
H15A H 0.565224 0.304290 0.658011 0.053 Uiso 1 1 calc R U . . .
C16 C 0.5420(7) 0.2048(6) 0.6337(6) 0.047(2) Uani 1 1 d . . . . .
H16A H 0.481066 0.224206 0.672420 0.056 Uiso 1 1 calc R U . . .
C17 C 0.5799(7) 0.1293(6) 0.5838(6) 0.045(2) Uani 1 1 d . . . . .
C18 C 0.6706(6) 0.0978(6) 0.5284(6) 0.047(3) Uani 1 1 d . . . . .
H18A H 0.697169 0.045758 0.495748 0.057 Uiso 1 1 calc R U . . .
C19 C 0.7226(6) 0.1453(6) 0.5219(5) 0.047(2) Uani 1 1 d . . . . .
H19A H 0.782496 0.127370 0.482367 0.056 Uiso 1 1 calc R U . . .
C20 C 0.7251(7) -0.4468(6) 0.5715(6) 0.045(2) Uani 1 1 d . . . . .
C21 C 0.6695(7) -0.3462(6) 0.5808(6) 0.045(2) Uani 1 1 d . . . . .
C22 C 0.5941(7) -0.3051(6) 0.5528(6) 0.052(3) Uani 1 1 d . . . . .
H22A H 0.579260 -0.340354 0.528410 0.062 Uiso 1 1 calc R U . . .
C23 C 0.5409(7) -0.2129(6) 0.5604(6) 0.053(3) Uani 1 1 d . . . . .
H23A H 0.485934 -0.186139 0.546529 0.063 Uiso 1 1 calc R U . . .
C24 C 0.5702(6) -0.1605(6) 0.5892(6) 0.046(2) Uani 1 1 d . . . . .
C25 C 0.6415(7) -0.2018(6) 0.6179(7) 0.058(3) Uani 1 1 d . . . . .
H25A H 0.657425 -0.166975 0.641589 0.070 Uiso 1 1 calc R U . . .
C26 C 0.6923(7) -0.2950(6) 0.6134(7) 0.058(3) Uani 1 1 d . . . . .
H26A H 0.741950 -0.321279 0.633075 0.070 Uiso 1 1 calc R U . . .
C27 C -0.0491(6) 0.2626(6) 0.6518(5) 0.038(2) Uani 1 1 d . . . . .
C28 C 0.0594(7) 0.2149(7) 0.6417(6) 0.048(2) Uani 1 1 d . . . . .
C29 C 0.0963(7) 0.1422(7) 0.6765(7) 0.069(4) Uani 1 1 d . . . . .
H29A H 0.053521 0.123087 0.707697 0.083 Uiso 1 1 calc R U . . .
C30 C 0.1967(7) 0.0963(7) 0.6663(7) 0.064(3) Uani 1 1 d . . . . .
H30A H 0.220871 0.045526 0.688673 0.077 Uiso 1 1 calc R U . . .
C31 C 0.2604(7) 0.1267(7) 0.6225(6) 0.051(3) Uani 1 1 d . . . . .
C32 C 0.2235(7) 0.1998(7) 0.5880(6) 0.055(3) Uani 1 1 d . . . . .
H32A H 0.265767 0.220058 0.557877 0.065 Uiso 1 1 calc R U . . .
C33 C 0.1238(7) 0.2440(7) 0.5976(6) 0.059(3) Uani 1 1 d . . . . .
H33A H 0.100005 0.293715 0.574004 0.071 Uiso 1 1 calc R U . . .
C34 C 0.5211(6) 0.0789(6) 0.5951(6) 0.048(3) Uani 1 1 d . . . . .
C35 C 0.5675(7) -0.0147(6) 0.5874(6) 0.051(3) Uani 1 1 d . . . . .
H35A H 0.635636 -0.045803 0.575789 0.061 Uiso 1 1 calc R U . . .
C36 C 0.5177(7) -0.0625(6) 0.5961(6) 0.050(3) Uani 1 1 d . . . . .
C37 C 0.4157(7) -0.0133(6) 0.6071(6) 0.049(3) Uani 1 1 d . . . . .
H37A H 0.380380 -0.044492 0.611028 0.059 Uiso 1 1 calc R U . . .
C38 C 0.3669(6) 0.0783(6) 0.6123(6) 0.046(3) Uani 1 1 d . . . . .
C39 C 0.4192(6) 0.1242(6) 0.6062(6) 0.045(2) Uani 1 1 d . . . . .
H39A H 0.386961 0.186268 0.609361 0.054 Uiso 1 1 calc R U . . .
C40 C 0.5219(6) 0.3076(6) 0.8261(5) 0.038(2) Uani 1 1 d . . . . .
C41 C 0.4113(6) 0.3562(6) 0.8415(5) 0.035(2) Uani 1 1 d . . . . .
C42 C 0.3530(6) 0.3170(6) 0.8734(5) 0.040(2) Uani 1 1 d . . . . .
H42A H 0.380938 0.259533 0.885599 0.048 Uiso 1 1 calc R U . . .
C43 C 0.2523(7) 0.3634(6) 0.8872(6) 0.050(3) Uani 1 1 d . . . . .
H43A H 0.212585 0.337603 0.910469 0.060 Uiso 1 1 calc R U . . .
C44 C 0.2099(6) 0.4480(5) 0.8668(5) 0.035(2) Uani 1 1 d . . . . .
C45 C 0.2698(6) 0.4861(7) 0.8359(6) 0.049(3) Uani 1 1 d . . . . .
H45A H 0.242913 0.543668 0.823608 0.059 Uiso 1 1 calc R U . . .
C46 C 0.3699(7) 0.4390(7) 0.8230(6) 0.054(3) Uani 1 1 d . . . . .
H46A H 0.409849 0.465049 0.800993 0.065 Uiso 1 1 calc R U . . .
C47 C -0.2698(7) 0.3064(6) 0.9103(5) 0.040(2) Uani 1 1 d . . . . .
C48 C -0.2119(7) 0.3539(7) 0.9046(6) 0.051(3) Uani 1 1 d . . . . .
C49 C -0.1245(7) 0.3319(7) 0.8480(5) 0.052(3) Uani 1 1 d . . . . .
H49A H -0.099784 0.286111 0.809491 0.063 Uiso 1 1 calc R U . . .
C50 C -0.0731(8) 0.3756(7) 0.8471(6) 0.054(3) Uani 1 1 d . . . . .
H50A H -0.011519 0.357279 0.809478 0.065 Uiso 1 1 calc R U . . .
C51 C -0.1110(7) 0.4482(6) 0.9017(6) 0.048(3) Uani 1 1 d . . . . .
C52 C -0.1996(7) 0.4714(7) 0.9589(6) 0.057(3) Uani 1 1 d . . . . .
H52A H -0.224833 0.518798 0.996212 0.069 Uiso 1 1 calc R U . . .
C53 C -0.2512(8) 0.4263(7) 0.9620(6) 0.057(3) Uani 1 1 d . . . . .
H53A H -0.311148 0.442483 1.000986 0.068 Uiso 1 1 calc R U . . .
C54 C -0.2612(9) 1.0195(6) 0.9172(8) 0.073(4) Uani 1 1 d . . . . .
C55 C -0.2079(8) 0.9261(6) 0.9170(7) 0.057(3) Uani 1 1 d . . . . .
C56 C -0.2513(9) 0.8822(9) 0.9602(9) 0.097(5) Uani 1 1 d . . . . .
H56A H -0.317033 0.914962 0.992009 0.116 Uiso 1 1 calc R U . . .
C57 C -0.2015(8) 0.7877(6) 0.9597(7) 0.070(4) Uani 1 1 d . . . . .
H57A H -0.233733 0.760565 0.992427 0.083 Uiso 1 1 calc R U . . .
C58 C -0.1041(7) 0.7358(6) 0.9099(6) 0.055(3) Uani 1 1 d . . . . .
C59 C -0.0627(9) 0.7808(7) 0.8607(8) 0.082(4) Uani 1 1 d . . . . .
H59A H -0.000600 0.747677 0.823646 0.098 Uiso 1 1 calc R U . . .
C60 C -0.1122(9) 0.8758(8) 0.8652(8) 0.082(4) Uani 1 1 d . . . . .
H60A H -0.080651 0.904230 0.833550 0.098 Uiso 1 1 calc R U . . .
C61 C 0.0992(6) 0.4979(6) 0.8822(5) 0.042(2) Uani 1 1 d . . . . .
C62 C 0.0484(6) 0.4509(6) 0.8861(5) 0.040(2) Uani 1 1 d . . . . .
H62A H 0.081781 0.388576 0.879049 0.048 Uiso 1 1 calc R U . . .
C63 C -0.0530(7) 0.4966(6) 0.9008(6) 0.046(2) Uani 1 1 d . . . . .
C64 C -0.1014(6) 0.5901(6) 0.9111(5) 0.044(2) Uani 1 1 d . . . . .
H64A H -0.169464 0.620948 0.922539 0.053 Uiso 1 1 calc R U . . .
C65 C -0.0508(6) 0.6378(6) 0.9049(6) 0.042(2) Uani 1 1 d . . . . .
C66 C 0.0495(7) 0.5904(6) 0.8912(6) 0.048(3) Uani 1 1 d . . . . .
H66A H 0.084542 0.621692 0.888054 0.058 Uiso 1 1 calc R U . . .
N3 N -0.0611(7) 1.0094(6) 0.7129(7) 0.128(5) Uani 1 1 d G U . . .
C67 C -0.0336(8) 1.0251(6) 0.7696(6) 0.138(6) Uani 1 1 d G U . . .
H67A H -0.074848 1.077282 0.804007 0.166 Uiso 1 1 calc R U . . .
C68 C 0.0557(9) 0.9627(8) 0.7750(6) 0.123(5) Uani 1 1 d G U . . .
H68A H 0.074117 0.973167 0.812914 0.147 Uiso 1 1 calc R U . . .
C69 C 0.1174(6) 0.8847(7) 0.7236(7) 0.141(5) Uani 1 1 d DG U . . .
C70 C 0.0898(8) 0.8690(6) 0.6669(6) 0.129(6) Uani 1 1 d G U . . .
H70A H 0.131067 0.816851 0.632504 0.155 Uiso 1 1 calc R U . . .
C71 C 0.0005(9) 0.9314(7) 0.6615(5) 0.155(6) Uani 1 1 d G U . . .
H71A H -0.017897 0.920966 0.623595 0.185 Uiso 1 1 calc R U . . .
C72 C 0.2239(13) 0.8234(13) 0.7149(15) 0.270(12) Uani 1 1 d D U . . .
H72A H 0.250415 0.851685 0.733960 0.324 Uiso 1 1 calc R U . . .
C73 C 0.2823(13) 0.7458(12) 0.6887(11) 0.282(13) Uani 1 1 d D U . . .
H73A H 0.268122 0.724159 0.652980 0.338 Uiso 1 1 calc R U . . .
C74 C 0.3710(8) 0.6785(9) 0.7011(9) 0.211(9) Uani 1 1 d DG U . . .
C75 C 0.4074(11) 0.6993(7) 0.7494(9) 0.250(11) Uani 1 1 d G U . . .
H75A H 0.374845 0.756991 0.775316 0.300 Uiso 1 1 calc R U . . .
C76 C 0.4923(12) 0.6340(10) 0.7588(9) 0.254(11) Uani 1 1 d G U . . .
H76A H 0.516645 0.647911 0.791048 0.305 Uiso 1 1 calc R U . . .
N4 N 0.5409(8) 0.5478(8) 0.7200(9) 0.200(8) Uani 1 1 d G U . . .
C77 C 0.5045(10) 0.5269(7) 0.6717(8) 0.171(8) Uani 1 1 d G U . . .
H77A H 0.537036 0.469225 0.645778 0.205 Uiso 1 1 calc R U . . .
C78 C 0.4196(11) 0.5923(10) 0.6623(8) 0.167(7) Uani 1 1 d G U . . .
H78A H 0.395236 0.578304 0.630046 0.200 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cd1 O6 2.230(6) 1_655 ?
Cd1 O8 2.244(6) . ?
Cd1 O2W 2.248(6) . ?
Cd1 O1W 2.268(7) . ?
Cd1 O10 2.351(6) 1_655 ?
Cd1 O2 2.366(6) . ?
Cd2 O5 2.205(6) 1_655 ?
Cd2 N1 2.246(8) . ?
Cd2 O2 2.303(5) . ?
Cd2 O4 2.315(6) 1_565 ?
Cd2 O3 2.352(6) 1_565 ?
Cd2 O1 2.406(6) . ?
Cd2 C20 2.657(9) 1_565 ?
Cd2 C13 2.692(8) . ?
Cd3 O7 2.241(6) . ?
Cd3 O12 2.281(9) 1_645 ?
Cd3 O11 2.291(10) 1_645 ?
Cd3 O9 2.309(7) 1_655 ?
Cd3 N2 2.308(9) 1_456 ?
Cd3 O10 2.365(6) 1_655 ?
Cd3 C47 2.720(9) 1_655 ?
Cd3 C54 2.737(10) 1_645 ?
O1 C13 1.248(10) . ?
O2 C13 1.251(10) . ?
O3 C20 1.287(11) . ?
O4 C20 1.222(11) . ?
O5 C27 1.248(10) . ?
O6 C27 1.233(10) . ?
O7 C40 1.274(10) . ?
O8 C40 1.236(10) . ?
O9 C47 1.254(10) . ?
O10 C47 1.259(10) . ?
O11 C54 1.240(15) . ?
O12 C54 1.198(14) . ?
O1W H1W1 0.8300 . ?
O1W H2W1 0.8299 . ?
O2W H1W2 0.8298 . ?
O2W H2W2 0.8300 . ?
N1 C5 1.323(14) . ?
N1 C1 1.337(12) . ?
N2 C11 1.247(13) . ?
N2 C10 1.391(14) . ?
C1 C2 1.422(14) . ?
C1 H1A 0.9300 . ?
C2 C3 1.391(17) . ?
C2 H2A 0.9300 . ?
C3 C4 1.309(17) . ?
C3 C6 1.515(16) . ?
C4 C5 1.372(16) . ?
C4 H4A 0.9300 . ?
C5 H5A 0.9300 . ?
C6 C7 1.295(16) . ?
C6 H6A 0.9300 . ?
C7 C8 1.454(16) . ?
C7 H7A 0.9300 . ?
C8 C12 1.346(16) . ?
C8 C9 1.361(15) . ?
C9 C10 1.343(15) . ?
C9 H9A 0.9300 . ?
C10 H10A 0.9300 . ?
C11 C12 1.461(16) . ?
C11 H11A 0.9300 . ?
C12 H12A 0.9300 . ?
C13 C14 1.513(11) . ?
C14 C19 1.352(12) . ?
C14 C15 1.381(12) . ?
C15 C16 1.356(11) . ?
C15 H15A 0.9300 . ?
C16 C17 1.377(13) . ?
C16 H16A 0.9300 . ?
C17 C18 1.362(12) . ?
C17 C34 1.519(12) . ?
C18 C19 1.392(11) . ?
C18 H18A 0.9300 . ?
C19 H19A 0.9300 . ?
C20 C21 1.502(12) . ?
C21 C26 1.333(13) . ?
C21 C22 1.391(12) . ?
C22 C23 1.380(13) . ?
C22 H22A 0.9300 . ?
C23 C24 1.390(13) . ?
C23 H23A 0.9300 . ?
C24 C25 1.347(13) . ?
C24 C36 1.465(12) . ?
C25 C26 1.398(12) . ?
C25 H25A 0.9300 . ?
C26 H26A 0.9300 . ?
C27 C28 1.513(12) . ?
C28 C29 1.370(13) . ?
C28 C33 1.383(13) . ?
C29 C30 1.396(13) . ?
C29 H29A 0.9300 . ?
C30 C31 1.388(13) . ?
C30 H30A 0.9300 . ?
C31 C32 1.370(13) . ?
C31 C38 1.484(12) . ?
C32 C33 1.389(12) . ?
C32 H32A 0.9300 . ?
C33 H33A 0.9300 . ?
C34 C35 1.398(12) . ?
C34 C39 1.413(11) . ?
C35 C36 1.360(13) . ?
C35 H35A 0.9300 . ?
C36 C37 1.418(13) . ?
C37 C38 1.372(12) . ?
C37 H37A 0.9300 . ?
C38 C39 1.373(12) . ?
C39 H39A 0.9300 . ?
C40 C41 1.521(11) . ?
C41 C46 1.349(12) . ?
C41 C42 1.373(12) . ?
C42 C43 1.385(12) . ?
C42 H42A 0.9300 . ?
C43 C44 1.390(12) . ?
C43 H43A 0.9300 . ?
C44 C45 1.375(12) . ?
C44 C61 1.522(12) . ?
C45 C46 1.381(12) . ?
C45 H45A 0.9300 . ?
C46 H46A 0.9300 . ?
C47 C48 1.477(13) . ?
C48 C49 1.358(13) . ?
C48 C53 1.425(14) . ?
C49 C50 1.347(12) . ?
C49 H49A 0.9300 . ?
C50 C51 1.398(14) . ?
C50 H50A 0.9300 . ?
C51 C52 1.373(13) . ?
C51 C63 1.508(12) . ?
C52 C53 1.362(13) . ?
C52 H52A 0.9300 . ?
C53 H53A 0.9300 . ?
C54 C55 1.415(13) . ?
C55 C56 1.339(15) . ?
C55 C60 1.393(15) . ?
C56 C57 1.426(14) . ?
C56 H56A 0.9300 . ?
C57 C58 1.399(14) . ?
C57 H57A 0.9300 . ?
C58 C59 1.390(14) . ?
C58 C65 1.470(12) . ?
C59 C60 1.424(15) . ?
C59 H59A 0.9300 . ?
C60 H60A 0.9300 . ?
C61 C62 1.374(12) . ?
C61 C66 1.381(12) . ?
C62 C63 1.392(12) . ?
C62 H62A 0.9300 . ?
C63 C64 1.394(12) . ?
C64 C65 1.374(12) . ?
C64 H64A 0.9300 . ?
C65 C66 1.382(12) . ?
C66 H66A 0.9300 . ?
N3 C67 1.3900 . ?
N3 C71 1.3900 . ?
C67 C68 1.3900 . ?
C67 H67A 0.9300 . ?
C68 C69 1.3900 . ?
C68 H68A 0.9300 . ?
C69 C70 1.3900 . ?
C69 C72 1.512(16) . ?
C70 C71 1.3900 . ?
C70 H70A 0.9300 . ?
C71 H71A 0.9300 . ?
C72 C73 1.208(16) . ?
C72 H72A 0.9300 . ?
C73 C74 1.469(15) . ?
C73 H73A 0.9300 . ?
C74 C75 1.3900 . ?
C74 C78 1.3900 . ?
C75 C76 1.3900 . ?
C75 H75A 0.9300 . ?
C76 N4 1.3900 . ?
C76 H76A 0.9300 . ?
N4 C77 1.3900 . ?
C77 C78 1.3900 . ?
C77 H77A 0.9300 . ?
C78 H78A 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O6 Cd1 O8 177.9(2) 1_655 . ?
O6 Cd1 O2W 86.1(2) 1_655 . ?
O8 Cd1 O2W 93.9(3) . . ?
O6 Cd1 O1W 94.3(3) 1_655 . ?
O8 Cd1 O1W 85.9(3) . . ?
O2W Cd1 O1W 176.9(3) . . ?
O6 Cd1 O10 88.8(2) 1_655 1_655 ?
O8 Cd1 O10 89.1(2) . 1_655 ?
O2W Cd1 O10 86.5(3) . 1_655 ?
O1W Cd1 O10 96.6(3) . 1_655 ?
O6 Cd1 O2 90.7(2) 1_655 . ?
O8 Cd1 O2 91.5(2) . . ?
O2W Cd1 O2 94.5(2) . . ?
O1W Cd1 O2 82.5(2) . . ?
O10 Cd1 O2 178.83(19) 1_655 . ?
O5 Cd2 N1 94.9(3) 1_655 . ?
O5 Cd2 O2 97.0(2) 1_655 . ?
N1 Cd2 O2 145.1(3) . . ?
O5 Cd2 O4 139.1(3) 1_655 1_565 ?
N1 Cd2 O4 93.7(3) . 1_565 ?
O2 Cd2 O4 98.4(2) . 1_565 ?
O5 Cd2 O3 82.8(3) 1_655 1_565 ?
N1 Cd2 O3 100.1(3) . 1_565 ?
O2 Cd2 O3 113.9(3) . 1_565 ?
O4 Cd2 O3 56.3(2) 1_565 1_565 ?
O5 Cd2 O1 115.8(3) 1_655 . ?
N1 Cd2 O1 90.1(3) . . ?
O2 Cd2 O1 55.2(2) . . ?
O4 Cd2 O1 104.1(3) 1_565 . ?
O3 Cd2 O1 158.1(2) 1_565 . ?
O5 Cd2 C20 111.8(3) 1_655 1_565 ?
N1 Cd2 C20 96.7(3) . 1_565 ?
O2 Cd2 C20 108.9(3) . 1_565 ?
O4 Cd2 C20 27.4(2) 1_565 1_565 ?
O3 Cd2 C20 29.0(2) 1_565 1_565 ?
O1 Cd2 C20 131.1(3) . 1_565 ?
O5 Cd2 C13 109.5(3) 1_655 . ?
N1 Cd2 C13 117.7(3) . . ?
O2 Cd2 C13 27.6(2) . . ?
O4 Cd2 C13 101.5(2) 1_565 . ?
O3 Cd2 C13 138.1(3) 1_565 . ?
O1 Cd2 C13 27.6(2) . . ?
C20 Cd2 C13 122.6(3) 1_565 . ?
O7 Cd3 O12 104.8(4) . 1_645 ?
O7 Cd3 O11 101.6(4) . 1_645 ?
O12 Cd3 O11 52.1(4) 1_645 1_645 ?
O7 Cd3 O9 121.8(3) . 1_655 ?
O12 Cd3 O9 131.9(4) 1_645 1_655 ?
O11 Cd3 O9 121.4(4) 1_645 1_655 ?
O7 Cd3 N2 87.9(3) . 1_456 ?
O12 Cd3 N2 84.4(4) 1_645 1_456 ?
O11 Cd3 N2 136.5(4) 1_645 1_456 ?
O9 Cd3 N2 85.9(3) 1_655 1_456 ?
O7 Cd3 O10 95.4(2) . 1_655 ?
O12 Cd3 O10 136.3(3) 1_645 1_655 ?
O11 Cd3 O10 86.3(3) 1_645 1_655 ?
O9 Cd3 O10 54.9(2) 1_655 1_655 ?
N2 Cd3 O10 135.4(3) 1_456 1_655 ?
O7 Cd3 C47 111.2(3) . 1_655 ?
O12 Cd3 C47 140.8(4) 1_645 1_655 ?
O11 Cd3 C47 104.4(4) 1_645 1_655 ?
O9 Cd3 C47 27.3(2) 1_655 1_655 ?
N2 Cd3 C47 111.4(3) 1_456 1_655 ?
O10 Cd3 C47 27.6(2) 1_655 1_655 ?
O7 Cd3 C54 107.2(3) . 1_645 ?
O12 Cd3 C54 25.6(4) 1_645 1_645 ?
O11 Cd3 C54 26.7(4) 1_645 1_645 ?
O9 Cd3 C54 129.1(4) 1_655 1_645 ?
N2 Cd3 C54 109.9(4) 1_456 1_645 ?
O10 Cd3 C54 111.3(3) 1_655 1_645 ?
C47 Cd3 C54 123.5(3) 1_655 1_645 ?
C13 O1 Cd2 89.0(5) . . ?
C13 O2 Cd2 93.8(5) . . ?
C13 O2 Cd1 129.0(5) . . ?
Cd2 O2 Cd1 111.9(2) . . ?
C20 O3 Cd2 88.8(5) . 1_545 ?
C20 O4 Cd2 92.1(5) . 1_545 ?
C27 O5 Cd2 129.5(6) . 1_455 ?
C27 O6 Cd1 130.3(6) . 1_455 ?
C40 O7 Cd3 121.9(6) . . ?
C40 O8 Cd1 128.8(6) . . ?
C47 O9 Cd3 94.9(6) . 1_455 ?
C47 O10 Cd1 131.0(6) . 1_455 ?
C47 O10 Cd3 92.1(5) . 1_455 ?
Cd1 O10 Cd3 112.1(2) 1_455 1_455 ?
C54 O11 Cd3 97.1(8) . 1_465 ?
C54 O12 Cd3 98.9(9) . 1_465 ?
Cd1 O1W H1W1 113.4 . . ?
Cd1 O1W H2W1 127.4 . . ?
H1W1 O1W H2W1 107.7 . . ?
Cd1 O2W H1W2 143.7 . . ?
Cd1 O2W H2W2 108.5 . . ?
H1W2 O2W H2W2 107.7 . . ?
C5 N1 C1 114.7(10) . . ?
C5 N1 Cd2 122.0(8) . . ?
C1 N1 Cd2 123.3(7) . . ?
C11 N2 C10 118.1(11) . . ?
C11 N2 Cd3 118.0(9) . 1_654 ?
C10 N2 Cd3 124.0(7) . 1_654 ?
N1 C1 C2 124.4(11) . . ?
N1 C1 H1A 117.8 . . ?
C2 C1 H1A 117.8 . . ?
C3 C2 C1 115.0(11) . . ?
C3 C2 H2A 122.5 . . ?
C1 C2 H2A 122.5 . . ?
C4 C3 C2 121.5(11) . . ?
C4 C3 C6 119.7(13) . . ?
C2 C3 C6 118.8(12) . . ?
C3 C4 C5 118.6(12) . . ?
C3 C4 H4A 120.7 . . ?
C5 C4 H4A 120.7 . . ?
N1 C5 C4 125.6(12) . . ?
N1 C5 H5A 117.2 . . ?
C4 C5 H5A 117.2 . . ?
C7 C6 C3 129.3(14) . . ?
C7 C6 H6A 115.3 . . ?
C3 C6 H6A 115.3 . . ?
C6 C7 C8 122.4(15) . . ?
C6 C7 H7A 118.8 . . ?
C8 C7 H7A 118.8 . . ?
C12 C8 C9 117.5(11) . . ?
C12 C8 C7 121.4(12) . . ?
C9 C8 C7 121.0(13) . . ?
C10 C9 C8 121.5(12) . . ?
C10 C9 H9A 119.3 . . ?
C8 C9 H9A 119.3 . . ?
C9 C10 N2 121.5(10) . . ?
C9 C10 H10A 119.3 . . ?
N2 C10 H10A 119.3 . . ?
N2 C11 C12 122.3(12) . . ?
N2 C11 H11A 118.8 . . ?
C12 C11 H11A 118.8 . . ?
C8 C12 C11 118.8(11) . . ?
C8 C12 H12A 120.6 . . ?
C11 C12 H12A 120.6 . . ?
O1 C13 O2 121.8(8) . . ?
O1 C13 C14 118.8(8) . . ?
O2 C13 C14 119.4(8) . . ?
O1 C13 Cd2 63.4(5) . . ?
O2 C13 Cd2 58.6(4) . . ?
C14 C13 Cd2 175.0(6) . . ?
C19 C14 C15 120.3(8) . . ?
C19 C14 C13 120.9(8) . . ?
C15 C14 C13 118.4(8) . . ?
C16 C15 C14 119.3(9) . . ?
C16 C15 H15A 120.4 . . ?
C14 C15 H15A 120.4 . . ?
C15 C16 C17 120.3(9) . . ?
C15 C16 H16A 119.9 . . ?
C17 C16 H16A 119.9 . . ?
C16 C17 C18 120.8(9) . . ?
C16 C17 C34 118.3(9) . . ?
C18 C17 C34 120.8(8) . . ?
C17 C18 C19 118.4(9) . . ?
C17 C18 H18A 120.8 . . ?
C19 C18 H18A 120.8 . . ?
C14 C19 C18 120.5(8) . . ?
C14 C19 H19A 119.8 . . ?
C18 C19 H19A 119.8 . . ?
O4 C20 O3 122.6(8) . . ?
O4 C20 C21 121.0(8) . . ?
O3 C20 C21 116.2(8) . . ?
O4 C20 Cd2 60.5(5) . 1_545 ?
O3 C20 Cd2 62.2(5) . 1_545 ?
C21 C20 Cd2 178.4(6) . 1_545 ?
C26 C21 C22 118.9(9) . . ?
C26 C21 C20 121.9(8) . . ?
C22 C21 C20 119.2(9) . . ?
C23 C22 C21 121.1(9) . . ?
C23 C22 H22A 119.5 . . ?
C21 C22 H22A 119.5 . . ?
C22 C23 C24 119.4(9) . . ?
C22 C23 H23A 120.3 . . ?
C24 C23 H23A 120.3 . . ?
C25 C24 C23 117.8(9) . . ?
C25 C24 C36 120.7(9) . . ?
C23 C24 C36 121.2(8) . . ?
C24 C25 C26 122.5(10) . . ?
C24 C25 H25A 118.8 . . ?
C26 C25 H25A 118.8 . . ?
C21 C26 C25 119.8(9) . . ?
C21 C26 H26A 120.1 . . ?
C25 C26 H26A 120.1 . . ?
O5 C27 O6 126.4(8) . . ?
O5 C27 C28 116.2(8) . . ?
O6 C27 C28 117.4(8) . . ?
C29 C28 C33 118.3(9) . . ?
C29 C28 C27 120.8(9) . . ?
C33 C28 C27 120.9(8) . . ?
C28 C29 C30 121.4(9) . . ?
C28 C29 H29A 119.3 . . ?
C30 C29 H29A 119.3 . . ?
C31 C30 C29 119.8(9) . . ?
C31 C30 H30A 120.1 . . ?
C29 C30 H30A 120.1 . . ?
C32 C31 C30 118.9(8) . . ?
C32 C31 C38 121.4(9) . . ?
C30 C31 C38 119.7(9) . . ?
C31 C32 C33 120.8(9) . . ?
C31 C32 H32A 119.6 . . ?
C33 C32 H32A 119.6 . . ?
C28 C33 C32 120.9(9) . . ?
C28 C33 H33A 119.6 . . ?
C32 C33 H33A 119.6 . . ?
C35 C34 C39 117.4(8) . . ?
C35 C34 C17 121.2(8) . . ?
C39 C34 C17 121.1(8) . . ?
C36 C35 C34 123.1(9) . . ?
C36 C35 H35A 118.5 . . ?
C34 C35 H35A 118.5 . . ?
C35 C36 C37 116.7(8) . . ?
C35 C36 C24 120.5(8) . . ?
C37 C36 C24 122.7(8) . . ?
C38 C37 C36 122.7(8) . . ?
C38 C37 H37A 118.7 . . ?
C36 C37 H37A 118.7 . . ?
C37 C38 C39 118.6(8) . . ?
C37 C38 C31 120.7(8) . . ?
C39 C38 C31 120.7(8) . . ?
C38 C39 C34 121.3(8) . . ?
C38 C39 H39A 119.3 . . ?
C34 C39 H39A 119.3 . . ?
O8 C40 O7 125.8(8) . . ?
O8 C40 C41 117.3(8) . . ?
O7 C40 C41 116.9(8) . . ?
C46 C41 C42 119.5(8) . . ?
C46 C41 C40 119.4(8) . . ?
C42 C41 C40 121.2(8) . . ?
C41 C42 C43 119.7(8) . . ?
C41 C42 H42A 120.2 . . ?
C43 C42 H42A 120.2 . . ?
C44 C43 C42 120.9(9) . . ?
C44 C43 H43A 119.5 . . ?
C42 C43 H43A 119.5 . . ?
C43 C44 C45 118.1(8) . . ?
C43 C44 C61 120.2(8) . . ?
C45 C44 C61 121.7(7) . . ?
C44 C45 C46 120.1(9) . . ?
C44 C45 H45A 120.0 . . ?
C46 C45 H45A 120.0 . . ?
C41 C46 C45 121.7(9) . . ?
C41 C46 H46A 119.2 . . ?
C45 C46 H46A 119.2 . . ?
O10 C47 O9 118.0(8) . . ?
O10 C47 C48 119.2(8) . . ?
O9 C47 C48 122.5(9) . . ?
O10 C47 Cd3 60.3(5) . 1_455 ?
O9 C47 Cd3 57.8(5) . 1_455 ?
C48 C47 Cd3 173.1(7) . 1_455 ?
C49 C48 C53 119.4(10) . . ?
C49 C48 C47 123.4(9) . . ?
C53 C48 C47 117.2(9) . . ?
C50 C49 C48 120.8(10) . . ?
C50 C49 H49A 119.6 . . ?
C48 C49 H49A 119.6 . . ?
C49 C50 C51 120.9(10) . . ?
C49 C50 H50A 119.5 . . ?
C51 C50 H50A 119.5 . . ?
C52 C51 C50 118.7(9) . . ?
C52 C51 C63 120.4(10) . . ?
C50 C51 C63 120.8(9) . . ?
C53 C52 C51 121.1(10) . . ?
C53 C52 H52A 119.4 . . ?
C51 C52 H52A 119.4 . . ?
C52 C53 C48 118.9(10) . . ?
C52 C53 H53A 120.5 . . ?
C48 C53 H53A 120.5 . . ?
O12 C54 O11 110.9(10) . . ?
O12 C54 C55 124.7(13) . . ?
O11 C54 C55 124.2(12) . . ?
O12 C54 Cd3 55.4(6) . 1_465 ?
O11 C54 Cd3 56.2(6) . 1_465 ?
C55 C54 Cd3 176.1(10) . 1_465 ?
C56 C55 C60 118.1(10) . . ?
C56 C55 C54 121.3(11) . . ?
C60 C55 C54 120.2(11) . . ?
C55 C56 C57 123.2(12) . . ?
C55 C56 H56A 118.4 . . ?
C57 C56 H56A 118.4 . . ?
C58 C57 C56 119.8(10) . . ?
C58 C57 H57A 120.1 . . ?
C56 C57 H57A 120.1 . . ?
C57 C58 C59 116.6(9) . . ?
C57 C58 C65 122.1(9) . . ?
C59 C58 C65 121.1(10) . . ?
C58 C59 C60 122.2(11) . . ?
C58 C59 H59A 118.9 . . ?
C60 C59 H59A 118.9 . . ?
C55 C60 C59 119.8(11) . . ?
C55 C60 H60A 120.1 . . ?
C59 C60 H60A 120.1 . . ?
C62 C61 C66 119.7(8) . . ?
C62 C61 C44 120.1(8) . . ?
C66 C61 C44 120.2(8) . . ?
C61 C62 C63 120.0(8) . . ?
C61 C62 H62A 120.0 . . ?
C63 C62 H62A 120.0 . . ?
C64 C63 C62 118.9(8) . . ?
C64 C63 C51 119.0(8) . . ?
C62 C63 C51 122.0(8) . . ?
C65 C64 C63 121.6(8) . . ?
C65 C64 H64A 119.2 . . ?
C63 C64 H64A 119.2 . . ?
C66 C65 C64 118.0(8) . . ?
C66 C65 C58 122.8(8) . . ?
C64 C65 C58 119.2(8) . . ?
C65 C66 C61 121.7(8) . . ?
C65 C66 H66A 119.1 . . ?
C61 C66 H66A 119.1 . . ?
C67 N3 C71 120.0 . . ?
C68 C67 N3 120.0 . . ?
C68 C67 H67A 120.0 . . ?
N3 C67 H67A 120.0 . . ?
C67 C68 C69 120.0 . . ?
C67 C68 H68A 120.0 . . ?
C69 C68 H68A 120.0 . . ?
C70 C69 C68 120.0 . . ?
C70 C69 C72 115.4(13) . . ?
C68 C69 C72 123.4(13) . . ?
C69 C70 C71 120.0 . . ?
C69 C70 H70A 120.0 . . ?
C71 C70 H70A 120.0 . . ?
C70 C71 N3 120.0 . . ?
C70 C71 H71A 120.0 . . ?
N3 C71 H71A 120.0 . . ?
C73 C72 C69 134(2) . . ?
C73 C72 H72A 112.8 . . ?
C69 C72 H72A 112.8 . . ?
C72 C73 C74 134(2) . . ?
C72 C73 H73A 113.2 . . ?
C74 C73 H73A 113.2 . . ?
C75 C74 C78 120.0 . . ?
C75 C74 C73 121.8(15) . . ?
C78 C74 C73 118.2(15) . . ?
C74 C75 C76 120.0 . . ?
C74 C75 H75A 120.0 . . ?
C76 C75 H75A 120.0 . . ?
C75 C76 N4 120.0 . . ?
C75 C76 H76A 120.0 . . ?
N4 C76 H76A 120.0 . . ?
C77 N4 C76 120.0 . . ?
N4 C77 C78 120.0 . . ?
N4 C77 H77A 120.0 . . ?
C78 C77 H77A 120.0 . . ?
C77 C78 C74 120.0 . . ?
C77 C78 H78A 120.0 . . ?
C74 C78 H78A 120.0 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O1W H1W1 N4 0.83 2.03 2.792(13) 152.3 .
O1W H2W1 O3 0.83 2.56 3.250(12) 141.3 1_565
O2W H2W2 N3 0.83 1.92 2.727(10) 163.6 1_645
C5 H5A O1 0.93 2.56 3.237(14) 129.9 .
C11 H11A O12 0.93 2.38 2.979(17) 122.2 1_744
C70 H70A O1 0.93 2.64 3.455(11) 146.6 2_666

_refine_diff_density_max         2.197
_refine_diff_density_min         -2.056
_refine_diff_density_rms         0.158



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_CD3-60MIN
_database_code_depnum_ccdc_archive 'CCDC 1978519'
loop_
_audit_author_name
_audit_author_address
'Wen-Hua Zhang'
;Soochow University
China
;

_audit_update_record             
;
2020-01-17 deposited with the CCDC.	2020-04-28 downloaded from the CCDC.
;
_publcif_datablock.id            {49742bde-0085-4387-8ae9-1a75c3843601}

# publcif _publ_body_element loop end

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C89 H73 Cd3 Cl3 N6 O14'
_chemical_formula_weight         1894.08

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'
Cl Cl 0.1484 0.1585 '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                   16.400(3)
_cell_length_b                   16.980(3)
_cell_length_c                   20.488(3)
_cell_angle_alpha                92.380(4)
_cell_angle_beta                 111.486(4)
_cell_angle_gamma                116.958(3)
_cell_volume                     4581.5(12)
_cell_formula_units_Z            2
_cell_measurement_temperature    210(2)
_cell_measurement_reflns_used    9693
_cell_measurement_theta_min      2.21
_cell_measurement_theta_max      27.28

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.373
_exptl_crystal_F_000             1912
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.080
_exptl_absorpt_coefficient_mu    0.839
_shelx_estimated_absorpt_T_min   0.850
_shelx_estimated_absorpt_T_max   0.936
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.860
_exptl_absorpt_correction_T_max  0.935
_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      210(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker D8 Quest'
_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            91900
_diffrn_reflns_av_unetI/netI     0.1119
_diffrn_reflns_av_R_equivalents  0.0945
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         2.207
_diffrn_reflns_theta_max         28.309
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             22486
_reflns_number_gt                13275
_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 D8 Quest'
_computing_cell_refinement       'Bruker D8 Quest'
_computing_data_reduction        'Bruker D8 Quest'
_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)+(0.0791P)²+62.1527P] 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         22486
_refine_ls_number_parameters     1113
_refine_ls_number_restraints     359
_refine_ls_R_factor_all          0.1571
_refine_ls_R_factor_gt           0.0943
_refine_ls_wR_factor_ref         0.2572
_refine_ls_wR_factor_gt          0.2280
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_restrained_S_all      1.040
_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 0.13717(5) 0.80080(4) 0.58661(4) 0.02982(17) Uani 1 1 d . . . . .
Cd2 Cd 0.21548(4) 0.69894(4) 0.76133(4) 0.02751(16) Uani 1 1 d . . . . .
Cd3 Cd 0.31494(4) 0.61490(4) 0.94200(4) 0.02723(16) Uani 1 1 d . . . . .
O2 O 0.0396(4) 0.7741(4) 0.6451(4) 0.0337(15) Uani 1 1 d . . . . .
O3 O 0.0602(5) 0.6784(5) 0.7136(4) 0.0445(18) Uani 1 1 d . . . . .
O4 O -0.8904(5) 0.6467(5) 0.5456(4) 0.0493(19) Uani 1 1 d . . . . .
O5 O -0.7736(4) 0.7323(4) 0.6536(3) 0.0315(14) Uani 1 1 d . . . . .
O6 O -0.8417(6) -0.0590(4) 0.5783(5) 0.053(2) Uani 1 1 d . . . . .
O7 O -0.6988(7) -0.0361(6) 0.6624(5) 0.068(2) Uani 1 1 d . . . . .
O9 O 0.3753(5) 0.7306(6) 0.8081(4) 0.052(2) Uani 1 1 d . . . . .
O10 O 0.4177(5) 0.6584(5) 0.8890(5) 0.052(2) Uani 1 1 d . . . . .
O11 O 1.2826(5) 1.4665(4) 0.9063(4) 0.0397(16) Uani 1 1 d . . . . .
O12 O 1.1883(5) 1.4845(4) 0.9502(4) 0.0436(17) Uani 1 1 d . . . . .
O13 O 1.2987(5) 0.7329(5) 0.9885(4) 0.0476(19) Uani 1 1 d . . . . .
O14 O 1.2059(4) 0.6659(4) 0.8721(3) 0.0291(13) Uani 1 1 d . . . . .
N1 N -0.0088(6) 0.7474(6) 0.4783(4) 0.0393(19) Uani 1 1 d . . . . .
N2 N -0.5565(6) 0.6427(5) 0.0518(4) 0.0363(18) Uani 1 1 d . . . . .
N4 N 0.1231(6) 0.5411(5) 0.7152(5) 0.0400(19) Uani 1 1 d . . . . .
N5 N -0.2738(8) -0.0992(7) 0.6220(6) 0.062(3) Uani 1 1 d . . . . .
C1 C -0.0729(7) 0.6607(8) 0.4457(5) 0.043(2) Uani 1 1 d . . . . .
H1A H -0.059160 0.617814 0.467572 0.051 Uiso 1 1 calc R U . . .
C2 C -0.1578(7) 0.6285(8) 0.3823(6) 0.047(3) Uani 1 1 d . . . . .
H2A H -0.201000 0.565188 0.362866 0.057 Uiso 1 1 calc R U . . .
C3 C -0.1805(8) 0.6856(8) 0.3474(6) 0.049(3) Uani 1 1 d . . . . .
C4 C -0.1149(8) 0.7794(8) 0.3803(6) 0.051(3) Uani 1 1 d . . . . .
H4A H -0.128024 0.822656 0.358584 0.061 Uiso 1 1 calc R U . . .
C5 C -0.0292(8) 0.8075(7) 0.4463(6) 0.045(3) Uani 1 1 d . . . . .
H5A H 0.014986 0.870187 0.468438 0.054 Uiso 1 1 calc R U . . .
C6 C -0.2692(8) 0.6553(8) 0.2755(6) 0.049(3) Uani 1 1 d . . . . .
H6A H -0.291178 0.601061 0.243513 0.059 Uiso 1 1 calc R U . . .
C7 C -0.3175(8) 0.6988(8) 0.2546(6) 0.050(3) Uani 1 1 d . . . . .
H7A H -0.296861 0.750891 0.288486 0.060 Uiso 1 1 calc R U . . .
C8 C -0.4012(8) 0.6759(7) 0.1835(5) 0.042(2) Uani 1 1 d . . . . .
C9 C -0.4272(7) 0.6151(8) 0.1238(6) 0.047(3) Uani 1 1 d . . . . .
H9A H -0.391573 0.583878 0.126988 0.057 Uiso 1 1 calc R U . . .
C10 C -0.5056(7) 0.5991(7) 0.0585(6) 0.044(3) Uani 1 1 d . . . . .
H10A H -0.523160 0.556373 0.018024 0.053 Uiso 1 1 calc R U . . .
C11 C -0.5321(9) 0.7009(8) 0.1097(6) 0.055(3) Uani 1 1 d . . . . .
H11A H -0.569543 0.730532 0.105844 0.066 Uiso 1 1 calc R U . . .
C12 C -0.4545(9) 0.7197(8) 0.1751(6) 0.054(3) Uani 1 1 d . . . . .
H12A H -0.437902 0.763282 0.214619 0.065 Uiso 1 1 calc R U . . .
C18 C 0.0072(6) 0.7072(6) 0.6725(5) 0.0288(19) Uani 1 1 d . . . . .
C19 C -0.1026(6) 0.6576(6) 0.6551(5) 0.0288(19) Uani 1 1 d . . . . .
C20 C -0.1439(7) 0.5767(6) 0.6751(6) 0.040(2) Uani 1 1 d . . . . .
H20A H -0.101534 0.554988 0.701393 0.048 Uiso 1 1 calc R U . . .
C21 C -0.2444(7) 0.5284(7) 0.6574(6) 0.041(2) Uani 1 1 d . . . . .
H21A H -0.270615 0.472746 0.670382 0.050 Uiso 1 1 calc R U . . .
C22 C -0.3110(7) 0.5592(6) 0.6200(6) 0.035(2) Uani 1 1 d . . . . .
C23 C -0.2687(7) 0.6400(6) 0.6016(6) 0.037(2) Uani 1 1 d . . . . .
H23A H -0.310663 0.662925 0.577102 0.044 Uiso 1 1 calc R U . . .
C24 C -0.1673(7) 0.6888(7) 0.6175(5) 0.035(2) Uani 1 1 d . . . . .
H24A H -0.141475 0.743224 0.602905 0.042 Uiso 1 1 calc R U . . .
C25 C -0.8118(7) 0.6681(6) 0.5973(5) 0.031(2) Uani 1 1 d . . . . .
C26 C -0.7487(7) 0.6263(6) 0.5952(5) 0.031(2) Uani 1 1 d . . . . .
C27 C -0.6508(7) 0.6612(7) 0.6488(6) 0.039(2) Uani 1 1 d . . . . .
H27A H -0.622991 0.710720 0.687851 0.047 Uiso 1 1 calc R U . . .
C28 C -0.5941(7) 0.6215(7) 0.6440(6) 0.037(2) Uani 1 1 d . . . . .
H28A H -0.527730 0.644825 0.680166 0.045 Uiso 1 1 calc R U . . .
C29 C -0.6329(7) 0.5505(6) 0.5884(6) 0.035(2) Uani 1 1 d . . . . .
C30 C -0.7302(7) 0.5160(6) 0.5335(6) 0.035(2) Uani 1 1 d . . . . .
H30A H -0.756793 0.467062 0.494333 0.043 Uiso 1 1 calc R U . . .
C31 C -0.7879(7) 0.5550(7) 0.5371(5) 0.038(2) Uani 1 1 d . . . . .
H31A H -0.853388 0.532639 0.500081 0.046 Uiso 1 1 calc R U . . .
C32 C -0.7495(8) -0.0093(6) 0.6184(6) 0.040(2) Uani 1 1 d . . . . .
C33 C -0.7007(7) 0.0878(6) 0.6111(6) 0.035(2) Uani 1 1 d . . . . .
C34 C -0.7612(7) 0.1199(6) 0.5672(6) 0.036(2) Uani 1 1 d . . . . .
H34A H -0.832107 0.081672 0.544077 0.043 Uiso 1 1 calc R U . . .
C35 C -0.7182(7) 0.2059(6) 0.5580(6) 0.037(2) Uani 1 1 d . . . . .
H35A H -0.759593 0.224936 0.526034 0.045 Uiso 1 1 calc R U . . .
C36 C -0.6125(7) 0.2673(6) 0.5953(6) 0.034(2) Uani 1 1 d . . . . .
C37 C -0.5534(7) 0.2328(6) 0.6380(6) 0.039(2) Uani 1 1 d . . . . .
H37A H -0.482519 0.270787 0.661824 0.047 Uiso 1 1 calc R U . . .
C38 C -0.5967(7) 0.1448(7) 0.6456(6) 0.039(2) Uani 1 1 d . . . . .
H38A H -0.555430 0.123599 0.674446 0.047 Uiso 1 1 calc R U . . .
C39 C -0.4193(7) 0.5060(7) 0.6048(6) 0.038(2) Uani 1 1 d . . . . .
C40 C -0.4752(7) 0.5498(7) 0.5998(6) 0.041(2) Uani 1 1 d . . . . .
H40A H -0.444159 0.613122 0.604262 0.049 Uiso 1 1 calc R U . . .
C41 C -0.5747(7) 0.5015(6) 0.5883(6) 0.036(2) Uani 1 1 d . . . . .
C42 C -0.6191(7) 0.4106(6) 0.5845(6) 0.035(2) Uani 1 1 d . . . . .
H42A H -0.686942 0.378609 0.577514 0.042 Uiso 1 1 calc R U . . .
C43 C -0.5667(7) 0.3631(6) 0.5905(6) 0.037(2) Uani 1 1 d . . . . .
C44 C -0.4663(7) 0.4140(7) 0.6004(6) 0.038(2) Uani 1 1 d . . . . .
H44A H -0.429180 0.384062 0.604200 0.046 Uiso 1 1 calc R U . . .
C45 C 0.0354(7) 0.5003(6) 0.6562(6) 0.039(2) Uani 1 1 d . . . . .
H45A H 0.017814 0.536264 0.626719 0.047 Uiso 1 1 calc R U . . .
C46 C -0.0326(7) 0.4054(6) 0.6360(5) 0.040(2) Uani 1 1 d . . . . .
H46A H -0.093407 0.379494 0.593381 0.048 Uiso 1 1 calc R U . . .
C47 C -0.0107(8) 0.3502(7) 0.6781(6) 0.044(2) Uani 1 1 d . . . . .
C48 C 0.0790(8) 0.3916(7) 0.7398(6) 0.046(3) Uani 1 1 d . . . . .
H48A H 0.096012 0.357200 0.771347 0.056 Uiso 1 1 calc R U . . .
C49 C 0.1452(8) 0.4858(7) 0.7553(5) 0.040(2) Uani 1 1 d . . . . .
H49A H 0.208449 0.512191 0.795805 0.048 Uiso 1 1 calc R U . . .
C50 C -0.0835(8) 0.2516(7) 0.6530(6) 0.043(2) Uani 1 1 d . . . . .
H50A H -0.139765 0.229794 0.607755 0.052 Uiso 1 1 calc R U . . .
C51 C -0.0748(9) 0.1906(7) 0.6908(7) 0.054(3) Uani 1 1 d . . . . .
H51A H -0.020839 0.212765 0.737256 0.065 Uiso 1 1 calc R U . . .
C52 C -0.1447(9) 0.0913(8) 0.6637(7) 0.050(3) Uani 1 1 d . . . . .
C53 C -0.2100(9) 0.0481(7) 0.5947(6) 0.050(3) Uani 1 1 d . . . . .
H53A H -0.214626 0.081200 0.559186 0.060 Uiso 1 1 calc R U . . .
C54 C -0.2727(9) -0.0488(8) 0.5751(7) 0.057(3) Uani 1 1 d . . . . .
H54A H -0.315610 -0.078243 0.525807 0.068 Uiso 1 1 calc R U . . .
C55 C -0.2090(10) -0.0568(9) 0.6907(9) 0.068(4) Uani 1 1 d . . . . .
H55A H -0.207991 -0.091475 0.725231 0.081 Uiso 1 1 calc R U . . .
C56 C -0.1407(9) 0.0395(8) 0.7143(7) 0.055(3) Uani 1 1 d . . . . .
H56A H -0.093874 0.067268 0.763197 0.066 Uiso 1 1 calc R U . . .
O1 O 0.2528(6) 0.8260(6) 0.5326(4) 0.053(2) Uani 1 1 d . U . . .
C13 C 0.3406(9) 0.8535(9) 0.5778(9) 0.067(3) Uani 1 1 d D U . . .
H13A H 0.352866 0.866237 0.626598 0.081 Uiso 0.856(13) 1 calc R U P A 1
H13B H 0.376365 0.895134 0.623319 0.081 Uiso 0.144(13) 1 calc R U P A 2
N3 N 0.4195(10) 0.8670(11) 0.5660(9) 0.076(3) Uani 0.856(13) 1 d D U P A 1
C14 C 0.385(2) 0.7528(17) 0.4694(16) 0.138(8) Uani 0.856(13) 1 d D U P A 1
H14A H 0.379160 0.744032 0.420549 0.207 Uiso 0.856(13) 1 calc R U P A 1
H14B H 0.438177 0.742877 0.501072 0.207 Uiso 0.856(13) 1 calc R U P A 1
H14C H 0.320949 0.709701 0.469619 0.207 Uiso 0.856(13) 1 calc R U P A 1
C15 C 0.4092(16) 0.8457(14) 0.4951(12) 0.094(5) Uani 0.856(13) 1 d D U P A 1
H15A H 0.472764 0.888372 0.493233 0.112 Uiso 0.856(13) 1 calc R U P A 1
H15B H 0.355767 0.855261 0.461842 0.112 Uiso 0.856(13) 1 calc R U P A 1
C16 C 0.5794(16) 0.9983(17) 0.6549(15) 0.133(9) Uani 0.856(13) 1 d D U P A 1
H16A H 0.644049 1.016162 0.695054 0.200 Uiso 0.856(13) 1 calc R U P A 1
H16B H 0.590983 1.025616 0.616244 0.200 Uiso 0.856(13) 1 calc R U P A 1
H16C H 0.542160 1.018969 0.671175 0.200 Uiso 0.856(13) 1 calc R U P A 1
C17 C 0.5214(13) 0.9002(15) 0.6287(13) 0.109(6) Uani 0.856(13) 1 d D U P A 1
H17A H 0.511250 0.872998 0.668264 0.131 Uiso 0.856(13) 1 calc R U P A 1
H17B H 0.560070 0.879645 0.613337 0.131 Uiso 0.856(13) 1 calc R U P A 1
N3A N 0.373(6) 0.810(5) 0.547(4) 0.090(6) Uani 0.144(13) 1 d D U P A 2
C14A C 0.365(8) 0.806(8) 0.425(4) 0.090(6) Uani 0.144(13) 1 d D U P A 2
H14D H 0.375557 0.845836 0.392679 0.135 Uiso 0.144(13) 1 calc R U P A 2
H14E H 0.410917 0.782357 0.434403 0.135 Uiso 0.144(13) 1 calc R U P A 2
H14F H 0.295509 0.755807 0.402784 0.135 Uiso 0.144(13) 1 calc R U P A 2
C15A C 0.385(8) 0.858(5) 0.493(5) 0.090(6) Uani 0.144(13) 1 d D U P A 2
H15C H 0.454382 0.909202 0.513615 0.108 Uiso 0.144(13) 1 calc R U P A 2
H15D H 0.339417 0.882755 0.482117 0.108 Uiso 0.144(13) 1 calc R U P A 2
C16A C 0.529(6) 0.810(7) 0.563(7) 0.090(6) Uani 0.144(13) 1 d D U P A 2
H16D H 0.568903 0.781055 0.582850 0.135 Uiso 0.144(13) 1 calc R U P A 2
H16E H 0.509014 0.801209 0.511591 0.135 Uiso 0.144(13) 1 calc R U P A 2
H16F H 0.568948 0.874436 0.586785 0.135 Uiso 0.144(13) 1 calc R U P A 2
C17A C 0.439(7) 0.769(7) 0.576(6) 0.090(6) Uani 0.144(13) 1 d D U P A 2
H17C H 0.459759 0.776317 0.628428 0.108 Uiso 0.144(13) 1 calc R U P A 2
H17D H 0.399815 0.703077 0.553221 0.108 Uiso 0.144(13) 1 calc R U P A 2
O8 O 0.2884(8) 0.8459(6) 0.8150(6) 0.089(3) Uani 1 1 d . U . . .
C57 C 0.2809(17) 0.9051(11) 0.8318(12) 0.083(6) Uani 0.758(15) 1 d D U P B 1
H57B H 0.216004 0.894277 0.823435 0.100 Uiso 0.758(15) 1 calc R U P B 1
N6 N 0.3622(15) 0.9935(11) 0.8641(11) 0.090(5) Uani 0.758(15) 1 d D U P B 1
C58 C 0.392(2) 1.1014(17) 0.9636(16) 0.126(10) Uani 0.758(15) 1 d D U P B 1
H58A H 0.370547 1.143220 0.973568 0.189 Uiso 0.758(15) 1 calc R U P B 1
H58B H 0.377564 1.055917 0.991133 0.189 Uiso 0.758(15) 1 calc R U P B 1
H58C H 0.464570 1.135071 0.977379 0.189 Uiso 0.758(15) 1 calc R U P B 1
C59 C 0.3415(19) 1.0594(13) 0.8914(14) 0.108(7) Uani 0.758(15) 1 d D U P B 1
H59A H 0.355243 1.107095 0.864962 0.130 Uiso 0.758(15) 1 calc R U P B 1
H59D H 0.268681 1.028345 0.878645 0.130 Uiso 0.758(15) 1 calc R U P B 1
C60 C 0.508(2) 1.0391(19) 0.8294(17) 0.132(10) Uani 0.758(15) 1 d D U P B 1
H60A H 0.575877 1.049787 0.844846 0.199 Uiso 0.758(15) 1 calc R U P B 1
H60B H 0.462304 0.990941 0.784990 0.199 Uiso 0.758(15) 1 calc R U P B 1
H60C H 0.506851 1.094662 0.820908 0.199 Uiso 0.758(15) 1 calc R U P B 1
C61 C 0.4702(19) 1.0092(17) 0.8917(16) 0.115(7) Uani 0.758(15) 1 d D U P B 1
H61A H 0.470503 0.953149 0.900808 0.138 Uiso 0.758(15) 1 calc R U P B 1
H61B H 0.515257 1.057352 0.936892 0.138 Uiso 0.758(15) 1 calc R U P B 1
C57A C 0.336(4) 0.907(3) 0.809(3) 0.073(10) Uani 0.242(15) 1 d D U P B 2
H57A H 0.336496 0.900994 0.763742 0.088 Uiso 0.242(15) 1 calc R U P B 2
N6A N 0.400(4) 0.997(2) 0.851(3) 0.079(9) Uani 0.242(15) 1 d D U P B 2
C58A C 0.472(7) 1.056(6) 0.981(3) 0.17(3) Uani 0.242(15) 1 d D U P B 2
H58D H 0.451426 1.060780 1.019149 0.261 Uiso 0.242(15) 1 calc R U P B 2
H58E H 0.507880 1.022200 0.991540 0.261 Uiso 0.242(15) 1 calc R U P B 2
H58F H 0.517196 1.116905 0.979434 0.261 Uiso 0.242(15) 1 calc R U P B 2
C59A C 0.389(5) 1.012(4) 0.917(3) 0.103(13) Uani 0.242(15) 1 d D U P B 2
H59B H 0.353780 1.046862 0.909174 0.124 Uiso 0.242(15) 1 calc R U P B 2
H59C H 0.344523 0.952757 0.921204 0.124 Uiso 0.242(15) 1 calc R U P B 2
C60A C 0.565(5) 1.098(5) 0.840(5) 0.14(3) Uani 0.242(15) 1 d D U P B 2
H60D H 0.596616 1.147298 0.819056 0.214 Uiso 0.242(15) 1 calc R U P B 2
H60E H 0.603085 1.117605 0.892251 0.214 Uiso 0.242(15) 1 calc R U P B 2
H60F H 0.565575 1.044906 0.821584 0.214 Uiso 0.242(15) 1 calc R U P B 2
C61A C 0.449(4) 1.074(4) 0.818(4) 0.116(16) Uani 0.242(15) 1 d D U P B 2
H61C H 0.448734 1.127584 0.835977 0.139 Uiso 0.242(15) 1 calc R U P B 2
H61D H 0.411129 1.054703 0.765131 0.139 Uiso 0.242(15) 1 calc R U P B 2
C62 C 0.4359(6) 0.7119(7) 0.8528(5) 0.034(2) Uani 1 1 d . . . . .
C63 C 0.5449(6) 0.7647(6) 0.8622(5) 0.032(2) Uani 1 1 d . . . . .
C64 C 0.6147(7) 0.7428(7) 0.9065(6) 0.041(2) Uani 1 1 d . . . . .
H64A H 0.594333 0.696086 0.930067 0.049 Uiso 1 1 calc R U . . .
C65 C 0.7135(7) 0.7890(6) 0.9159(6) 0.038(2) Uani 1 1 d . . . . .
H65A H 0.759756 0.772929 0.945449 0.045 Uiso 1 1 calc R U . . .
C66 C 0.7465(6) 0.8593(6) 0.8826(5) 0.0291(19) Uani 1 1 d . . . . .
C67 C 0.6767(6) 0.8815(6) 0.8384(5) 0.035(2) Uani 1 1 d . . . . .
H67A H 0.696909 0.927976 0.814623 0.042 Uiso 1 1 calc R U . . .
C68 C 0.5762(6) 0.8344(6) 0.8295(5) 0.035(2) Uani 1 1 d . . . . .
H68A H 0.529626 0.850806 0.800711 0.041 Uiso 1 1 calc R U . . .
C69 C 1.2134(7) 1.4352(6) 0.9272(6) 0.034(2) Uani 1 1 d . . . . .
C70 C 1.1569(6) 1.3347(5) 0.9202(5) 0.0293(19) Uani 1 1 d . . . . .
C71 C 1.0828(6) 1.2974(6) 0.9455(5) 0.032(2) Uani 1 1 d . . . . .
H71A H 1.066839 1.335808 0.966145 0.039 Uiso 1 1 calc R U . . .
C72 C 1.0325(6) 1.2055(6) 0.9410(5) 0.031(2) Uani 1 1 d . . . . .
H72A H 0.981764 1.181436 0.957453 0.038 Uiso 1 1 calc R U . . .
C73 C 1.0563(6) 1.1491(5) 0.9124(5) 0.0290(19) Uani 1 1 d . . . . .
C74 C 1.1276(7) 1.1841(6) 0.8853(6) 0.035(2) Uani 1 1 d . . . . .
H74A H 1.141666 1.144994 0.863492 0.042 Uiso 1 1 calc R U . . .
C75 C 1.1785(7) 1.2768(6) 0.8903(5) 0.034(2) Uani 1 1 d . . . . .
H75A H 1.228524 1.300503 0.873095 0.041 Uiso 1 1 calc R U . . .
C76 C 1.2297(6) 0.7197(6) 0.9284(5) 0.0281(19) Uani 1 1 d . . . . .
C77 C 1.1726(6) 0.7684(6) 0.9244(5) 0.0293(19) Uani 1 1 d . . . . .
C78 C 1.2158(7) 0.8494(6) 0.9756(5) 0.034(2) Uani 1 1 d . . . . .
H78A H 1.280964 0.872892 1.013490 0.040 Uiso 1 1 calc R U . . .
C79 C 1.1633(7) 0.8950(7) 0.9707(5) 0.035(2) Uani 1 1 d . . . . .
H79A H 1.194772 0.951092 1.004116 0.042 Uiso 1 1 calc R U . . .
C80 C 1.0649(6) 0.8599(5) 0.9176(5) 0.0262(18) Uani 1 1 d . . . . .
C81 C 1.0218(6) 0.7771(6) 0.8672(5) 0.033(2) Uani 1 1 d . . . . .
H81A H 0.955097 0.751254 0.830879 0.039 Uiso 1 1 calc R U . . .
C82 C 1.0754(7) 0.7335(6) 0.8701(5) 0.033(2) Uani 1 1 d . . . . .
H82A H 1.045969 0.679492 0.834854 0.040 Uiso 1 1 calc R U . . .
C83 C 0.8542(6) 0.9089(5) 0.8932(5) 0.0257(18) Uani 1 1 d . . . . .
C84 C 0.9032(6) 1.0028(5) 0.8964(5) 0.0254(18) Uani 1 1 d . . . . .
H84A H 0.867097 1.034139 0.889632 0.030 Uiso 1 1 calc R U . . .
C85 C 1.0040(6) 1.0489(6) 0.9094(5) 0.0268(18) Uani 1 1 d . . . . .
C86 C 1.0563(6) 1.0023(5) 0.9167(5) 0.0273(19) Uani 1 1 d . . . . .
H86A H 1.124992 1.034560 0.925657 0.033 Uiso 1 1 calc R U . . .
C87 C 1.0094(6) 0.9083(5) 0.9113(5) 0.0274(19) Uani 1 1 d . . . . .
C88 C 0.9069(6) 0.8625(6) 0.8985(5) 0.0285(19) Uani 1 1 d . . . . .
H88A H 0.873250 0.799139 0.893351 0.034 Uiso 1 1 calc R U . . .
C89 C 0.0615(10) 0.9586(8) 0.6877(7) 0.062(3) Uani 1 1 d . . . . .
H89A H 0.080607 0.917046 0.670519 0.074 Uiso 1 1 calc R U . . .
Cl1 Cl 0.1707(3) 1.0673(3) 0.7301(2) 0.0911(12) Uani 1 1 d . . . . .
Cl2 Cl 0.0148(4) 0.9166(3) 0.7492(2) 0.0945(13) Uani 1 1 d . . . . .
Cl3 Cl -0.0298(3) 0.9652(3) 0.6121(2) 0.0852(11) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cd1 O2 2.235(6) . ?
Cd1 O6 2.268(7) 1_665 ?
Cd1 N1 2.335(8) . ?
Cd1 O5 2.362(6) 1_655 ?
Cd1 O1 2.417(7) . ?
Cd1 O4 2.495(7) 1_655 ?
Cd1 C25 2.728(9) 1_655 ?
Cd2 O3 2.214(6) . ?
Cd2 O9 2.217(6) . ?
Cd2 O8 2.229(9) . ?
Cd2 N4 2.330(8) . ?
Cd2 O5 2.351(6) 1_655 ?
Cd2 O14 2.404(6) 1_455 ?
Cd3 O10 2.201(7) . ?
Cd3 N2 2.295(8) 1_656 ?
Cd3 O12 2.316(7) 1_445 ?
Cd3 O13 2.347(7) 1_455 ?
Cd3 O11 2.350(6) 1_445 ?
Cd3 O14 2.373(6) 1_455 ?
Cd3 C69 2.669(9) 1_445 ?
Cd3 C76 2.685(8) 1_455 ?
O2 C18 1.270(10) . ?
O3 C18 1.260(10) . ?
O4 C25 1.208(11) . ?
O5 C25 1.288(11) . ?
O6 C32 1.245(13) . ?
O7 C32 1.240(13) . ?
O9 C62 1.253(11) . ?
O10 C62 1.197(11) . ?
O11 C69 1.258(11) . ?
O12 C69 1.229(11) . ?
O13 C76 1.255(11) . ?
O14 C76 1.255(10) . ?
N1 C1 1.312(13) . ?
N1 C5 1.337(12) . ?
N2 C11 1.319(13) . ?
N2 C10 1.322(12) . ?
N4 C45 1.328(12) . ?
N4 C49 1.356(13) . ?
N5 C54 1.312(16) . ?
N5 C55 1.325(17) . ?
C1 C2 1.360(14) . ?
C1 H1A 0.9400 . ?
C2 C3 1.334(15) . ?
C2 H2A 0.9400 . ?
C3 C4 1.406(16) . ?
C3 C6 1.497(15) . ?
C4 C5 1.406(15) . ?
C4 H4A 0.9400 . ?
C5 H5A 0.9400 . ?
C6 C7 1.291(15) . ?
C6 H6A 0.9400 . ?
C7 C8 1.470(14) . ?
C7 H7A 0.9400 . ?
C8 C12 1.354(15) . ?
C8 C9 1.363(15) . ?
C9 C10 1.381(14) . ?
C9 H9A 0.9400 . ?
C10 H10A 0.9400 . ?
C11 C12 1.365(14) . ?
C11 H11A 0.9400 . ?
C12 H12A 0.9400 . ?
C18 C19 1.486(11) . ?
C19 C20 1.386(13) . ?
C19 C24 1.395(12) . ?
C20 C21 1.354(13) . ?
C20 H20A 0.9400 . ?
C21 C22 1.410(12) . ?
C21 H21A 0.9400 . ?
C22 C23 1.371(13) . ?
C22 C39 1.479(12) . ?
C23 C24 1.375(13) . ?
C23 H23A 0.9400 . ?
C24 H24A 0.9400 . ?
C25 C26 1.508(12) . ?
C26 C31 1.381(13) . ?
C26 C27 1.389(13) . ?
C27 C28 1.399(12) . ?
C27 H27A 0.9400 . ?
C28 C29 1.348(14) . ?
C28 H28A 0.9400 . ?
C29 C30 1.391(13) . ?
C29 C41 1.525(12) . ?
C30 C31 1.398(12) . ?
C30 H30A 0.9400 . ?
C31 H31A 0.9400 . ?
C32 C33 1.514(12) . ?
C33 C38 1.381(13) . ?
C33 C34 1.403(12) . ?
C34 C35 1.363(13) . ?
C34 H34A 0.9400 . ?
C35 C36 1.414(13) . ?
C35 H35A 0.9400 . ?
C36 C37 1.408(13) . ?
C36 C43 1.476(12) . ?
C37 C38 1.379(13) . ?
C37 H37A 0.9400 . ?
C38 H38A 0.9400 . ?
C39 C44 1.374(13) . ?
C39 C40 1.399(12) . ?
C40 C41 1.372(13) . ?
C40 H40A 0.9400 . ?
C41 C42 1.360(13) . ?
C42 C43 1.401(12) . ?
C42 H42A 0.9400 . ?
C43 C44 1.396(13) . ?
C44 H44A 0.9400 . ?
C45 C46 1.411(13) . ?
C45 H45A 0.9400 . ?
C46 C47 1.376(14) . ?
C46 H46A 0.9400 . ?
C47 C48 1.372(15) . ?
C47 C50 1.469(14) . ?
C48 C49 1.403(14) . ?
C48 H48A 0.9400 . ?
C49 H49A 0.9400 . ?
C50 C51 1.345(15) . ?
C50 H50A 0.9400 . ?
C51 C52 1.472(15) . ?
C51 H51A 0.9400 . ?
C52 C53 1.333(16) . ?
C52 C56 1.390(16) . ?
C53 C54 1.426(15) . ?
C53 H53A 0.9400 . ?
C54 H54A 0.9400 . ?
C55 C56 1.428(17) . ?
C55 H55A 0.9400 . ?
C56 H56A 0.9400 . ?
O1 C13 1.236(14) . ?
C13 N3 1.322(15) . ?
C13 N3A 1.33(2) . ?
C13 H13A 0.9400 . ?
C13 H13B 0.9400 . ?
N3 C15 1.41(2) . ?
N3 C17 1.51(2) . ?
C14 C15 1.46(3) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C14 H14C 0.9700 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C16 C17 1.44(3) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C16 H16C 0.9700 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
N3A C15A 1.41(3) . ?
N3A C17A 1.51(3) . ?
C14A C15A 1.46(3) . ?
C14A H14D 0.9700 . ?
C14A H14E 0.9700 . ?
C14A H14F 0.9700 . ?
C15A H15C 0.9800 . ?
C15A H15D 0.9800 . ?
C16A C17A 1.44(4) . ?
C16A H16D 0.9700 . ?
C16A H16E 0.9700 . ?
C16A H16F 0.9700 . ?
C17A H17C 0.9800 . ?
C17A H17D 0.9800 . ?
O8 C57A 1.02(5) . ?
O8 C57 1.12(2) . ?
C57 N6 1.39(2) . ?
C57 H57B 0.9400 . ?
N6 C59 1.45(3) . ?
N6 C61 1.53(3) . ?
C58 C59 1.36(3) . ?
C58 H58A 0.9700 . ?
C58 H58B 0.9700 . ?
C58 H58C 0.9700 . ?
C59 H59A 0.9800 . ?
C59 H59D 0.9800 . ?
C60 C61 1.61(3) . ?
C60 H60A 0.9700 . ?
C60 H60B 0.9700 . ?
C60 H60C 0.9700 . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C57A N6A 1.39(3) . ?
C57A H57A 0.9400 . ?
N6A C59A 1.45(3) . ?
N6A C61A 1.53(4) . ?
C58A C59A 1.36(4) . ?
C58A H58D 0.9700 . ?
C58A H58E 0.9700 . ?
C58A H58F 0.9700 . ?
C59A H59B 0.9800 . ?
C59A H59C 0.9800 . ?
C60A C61A 1.62(4) . ?
C60A H60D 0.9700 . ?
C60A H60E 0.9700 . ?
C60A H60F 0.9700 . ?
C61A H61C 0.9800 . ?
C61A H61D 0.9800 . ?
C62 C63 1.522(11) . ?
C63 C68 1.372(13) . ?
C63 C64 1.388(12) . ?
C64 C65 1.372(12) . ?
C64 H64A 0.9400 . ?
C65 C66 1.390(12) . ?
C65 H65A 0.9400 . ?
C66 C67 1.391(12) . ?
C66 C83 1.493(11) . ?
C67 C68 1.401(11) . ?
C67 H67A 0.9400 . ?
C68 H68A 0.9400 . ?
C69 C70 1.496(12) . ?
C70 C75 1.375(13) . ?
C70 C71 1.393(12) . ?
C71 C72 1.374(12) . ?
C71 H71A 0.9400 . ?
C72 C73 1.368(12) . ?
C72 H72A 0.9400 . ?
C73 C74 1.379(12) . ?
C73 C85 1.504(11) . ?
C74 C75 1.386(12) . ?
C74 H74A 0.9400 . ?
C75 H75A 0.9400 . ?
C76 C77 1.490(11) . ?
C77 C82 1.386(12) . ?
C77 C78 1.393(13) . ?
C78 C79 1.379(12) . ?
C78 H78A 0.9400 . ?
C79 C80 1.390(12) . ?
C79 H79A 0.9400 . ?
C80 C81 1.411(12) . ?
C80 C87 1.456(11) . ?
C81 C82 1.370(12) . ?
C81 H81A 0.9400 . ?
C82 H82A 0.9400 . ?
C83 C88 1.392(11) . ?
C83 C84 1.408(11) . ?
C84 C85 1.380(11) . ?
C84 H84A 0.9400 . ?
C85 C86 1.384(11) . ?
C86 C87 1.401(11) . ?
C86 H86A 0.9400 . ?
C87 C88 1.404(11) . ?
C88 H88A 0.9400 . ?
C89 Cl2 1.723(13) . ?
C89 Cl1 1.760(13) . ?
C89 Cl3 1.767(14) . ?
C89 H89A 0.9900 . ?

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 O6 94.7(3) . 1_665 ?
O2 Cd1 N1 88.0(3) . . ?
O6 Cd1 N1 85.0(3) 1_665 . ?
O2 Cd1 O5 95.1(2) . 1_655 ?
O6 Cd1 O5 140.2(3) 1_665 1_655 ?
N1 Cd1 O5 133.8(3) . 1_655 ?
O2 Cd1 O1 174.5(2) . . ?
O6 Cd1 O1 88.7(3) 1_665 . ?
N1 Cd1 O1 96.7(3) . . ?
O5 Cd1 O1 79.6(2) 1_655 . ?
O2 Cd1 O4 103.2(2) . 1_655 ?
O6 Cd1 O4 156.8(3) 1_665 1_655 ?
N1 Cd1 O4 80.9(3) . 1_655 ?
O5 Cd1 O4 53.4(2) 1_655 1_655 ?
O1 Cd1 O4 74.8(3) . 1_655 ?
O2 Cd1 C25 105.6(2) . 1_655 ?
O6 Cd1 C25 156.5(3) 1_665 1_655 ?
N1 Cd1 C25 107.1(3) . 1_655 ?
O5 Cd1 C25 28.1(2) 1_655 1_655 ?
O1 Cd1 C25 70.2(3) . 1_655 ?
O4 Cd1 C25 26.3(2) 1_655 1_655 ?
O3 Cd2 O9 175.5(3) . . ?
O3 Cd2 O8 94.1(4) . . ?
O9 Cd2 O8 82.2(4) . . ?
O3 Cd2 N4 80.7(3) . . ?
O9 Cd2 N4 103.4(3) . . ?
O8 Cd2 N4 170.7(4) . . ?
O3 Cd2 O5 88.0(2) . 1_655 ?
O9 Cd2 O5 89.7(2) . 1_655 ?
O8 Cd2 O5 92.3(3) . 1_655 ?
N4 Cd2 O5 95.1(3) . 1_655 ?
O3 Cd2 O14 92.4(2) . 1_455 ?
O9 Cd2 O14 89.8(2) . 1_455 ?
O8 Cd2 O14 87.3(3) . 1_455 ?
N4 Cd2 O14 85.3(3) . 1_455 ?
O5 Cd2 O14 179.5(2) 1_655 1_455 ?
O10 Cd3 N2 92.4(3) . 1_656 ?
O10 Cd3 O12 141.1(3) . 1_445 ?
N2 Cd3 O12 97.6(3) 1_656 1_445 ?
O10 Cd3 O13 113.7(3) . 1_455 ?
N2 Cd3 O13 90.5(3) 1_656 1_455 ?
O12 Cd3 O13 103.8(3) 1_445 1_455 ?
O10 Cd3 O11 86.8(3) . 1_445 ?
N2 Cd3 O11 91.9(3) 1_656 1_445 ?
O12 Cd3 O11 55.5(2) 1_445 1_445 ?
O13 Cd3 O11 159.2(3) 1_455 1_445 ?
O10 Cd3 O14 96.9(2) . 1_455 ?
N2 Cd3 O14 145.7(2) 1_656 1_455 ?
O12 Cd3 O14 95.7(2) 1_445 1_455 ?
O13 Cd3 O14 55.6(2) 1_455 1_455 ?
O11 Cd3 O14 121.4(2) 1_445 1_455 ?
O10 Cd3 C69 114.6(3) . 1_445 ?
N2 Cd3 C69 94.3(3) 1_656 1_445 ?
O12 Cd3 C69 27.4(3) 1_445 1_445 ?
O13 Cd3 C69 131.1(3) 1_455 1_445 ?
O11 Cd3 C69 28.1(3) 1_445 1_445 ?
O14 Cd3 C69 111.2(2) 1_455 1_445 ?
O10 Cd3 C76 109.0(3) . 1_455 ?
N2 Cd3 C76 118.4(3) 1_656 1_455 ?
O12 Cd3 C76 99.0(2) 1_445 1_455 ?
O13 Cd3 C76 27.9(2) 1_455 1_455 ?
O11 Cd3 C76 144.1(3) 1_445 1_455 ?
O14 Cd3 C76 27.9(2) 1_455 1_455 ?
C69 Cd3 C76 123.4(3) 1_445 1_455 ?
C18 O2 Cd1 127.6(5) . . ?
C18 O3 Cd2 142.2(6) . . ?
C25 O4 Cd1 87.7(6) . 1_455 ?
C25 O5 Cd2 121.0(6) . 1_455 ?
C25 O5 Cd1 91.9(5) . 1_455 ?
Cd2 O5 Cd1 119.7(2) 1_455 1_455 ?
C32 O6 Cd1 101.1(6) . 1_445 ?
C62 O9 Cd2 142.7(6) . . ?
C62 O10 Cd3 133.8(7) . . ?
C69 O11 Cd3 90.2(5) . 1_665 ?
C69 O12 Cd3 92.5(6) . 1_665 ?
C76 O13 Cd3 91.3(5) . 1_655 ?
C76 O14 Cd3 90.1(5) . 1_655 ?
C76 O14 Cd2 128.8(5) . 1_655 ?
Cd3 O14 Cd2 116.6(2) 1_655 1_655 ?
C1 N1 C5 117.0(9) . . ?
C1 N1 Cd1 123.8(7) . . ?
C5 N1 Cd1 119.2(7) . . ?
C11 N2 C10 118.3(9) . . ?
C11 N2 Cd3 121.7(6) . 1_454 ?
C10 N2 Cd3 120.0(7) . 1_454 ?
C45 N4 C49 116.1(8) . . ?
C45 N4 Cd2 121.6(6) . . ?
C49 N4 Cd2 120.9(6) . . ?
C54 N5 C55 117.1(11) . . ?
N1 C1 C2 124.5(11) . . ?
N1 C1 H1A 117.7 . . ?
C2 C1 H1A 117.7 . . ?
C3 C2 C1 120.9(11) . . ?
C3 C2 H2A 119.6 . . ?
C1 C2 H2A 119.6 . . ?
C2 C3 C4 117.0(10) . . ?
C2 C3 C6 123.8(11) . . ?
C4 C3 C6 119.2(10) . . ?
C5 C4 C3 118.8(10) . . ?
C5 C4 H4A 120.6 . . ?
C3 C4 H4A 120.6 . . ?
N1 C5 C4 121.7(10) . . ?
N1 C5 H5A 119.1 . . ?
C4 C5 H5A 119.1 . . ?
C7 C6 C3 124.2(12) . . ?
C7 C6 H6A 117.9 . . ?
C3 C6 H6A 117.9 . . ?
C6 C7 C8 127.1(12) . . ?
C6 C7 H7A 116.5 . . ?
C8 C7 H7A 116.5 . . ?
C12 C8 C9 117.0(9) . . ?
C12 C8 C7 118.8(10) . . ?
C9 C8 C7 124.2(10) . . ?
C8 C9 C10 120.4(10) . . ?
C8 C9 H9A 119.8 . . ?
C10 C9 H9A 119.8 . . ?
N2 C10 C9 121.3(10) . . ?
N2 C10 H10A 119.3 . . ?
C9 C10 H10A 119.3 . . ?
N2 C11 C12 122.4(10) . . ?
N2 C11 H11A 118.8 . . ?
C12 C11 H11A 118.8 . . ?
C8 C12 C11 120.5(11) . . ?
C8 C12 H12A 119.8 . . ?
C11 C12 H12A 119.8 . . ?
O3 C18 O2 125.7(8) . . ?
O3 C18 C19 116.3(8) . . ?
O2 C18 C19 118.0(8) . . ?
C20 C19 C24 118.0(8) . . ?
C20 C19 C18 120.0(8) . . ?
C24 C19 C18 122.0(8) . . ?
C21 C20 C19 121.1(8) . . ?
C21 C20 H20A 119.5 . . ?
C19 C20 H20A 119.5 . . ?
C20 C21 C22 121.8(9) . . ?
C20 C21 H21A 119.1 . . ?
C22 C21 H21A 119.1 . . ?
C23 C22 C21 116.4(8) . . ?
C23 C22 C39 123.8(8) . . ?
C21 C22 C39 119.8(8) . . ?
C22 C23 C24 122.5(8) . . ?
C22 C23 H23A 118.7 . . ?
C24 C23 H23A 118.7 . . ?
C23 C24 C19 120.1(9) . . ?
C23 C24 H24A 119.9 . . ?
C19 C24 H24A 119.9 . . ?
O4 C25 O5 122.4(8) . . ?
O4 C25 C26 120.5(9) . . ?
O5 C25 C26 116.9(8) . . ?
O4 C25 Cd1 66.0(5) . 1_455 ?
O5 C25 Cd1 59.9(4) . 1_455 ?
C26 C25 Cd1 154.5(6) . 1_455 ?
C31 C26 C27 120.0(8) . . ?
C31 C26 C25 119.0(8) . . ?
C27 C26 C25 120.9(9) . . ?
C26 C27 C28 119.0(9) . . ?
C26 C27 H27A 120.5 . . ?
C28 C27 H27A 120.5 . . ?
C29 C28 C27 121.1(9) . . ?
C29 C28 H28A 119.5 . . ?
C27 C28 H28A 119.5 . . ?
C28 C29 C30 120.5(8) . . ?
C28 C29 C41 120.3(9) . . ?
C30 C29 C41 119.0(9) . . ?
C29 C30 C31 119.3(9) . . ?
C29 C30 H30A 120.4 . . ?
C31 C30 H30A 120.4 . . ?
C26 C31 C30 120.1(8) . . ?
C26 C31 H31A 120.0 . . ?
C30 C31 H31A 120.0 . . ?
O7 C32 O6 123.0(9) . . ?
O7 C32 C33 120.7(10) . . ?
O6 C32 C33 116.3(9) . . ?
C38 C33 C34 119.3(8) . . ?
C38 C33 C32 120.9(9) . . ?
C34 C33 C32 119.8(9) . . ?
C35 C34 C33 120.5(9) . . ?
C35 C34 H34A 119.7 . . ?
C33 C34 H34A 119.7 . . ?
C34 C35 C36 121.4(9) . . ?
C34 C35 H35A 119.3 . . ?
C36 C35 H35A 119.3 . . ?
C37 C36 C35 116.7(8) . . ?
C37 C36 C43 121.7(9) . . ?
C35 C36 C43 121.6(8) . . ?
C38 C37 C36 121.7(9) . . ?
C38 C37 H37A 119.1 . . ?
C36 C37 H37A 119.1 . . ?
C37 C38 C33 120.2(9) . . ?
C37 C38 H38A 119.9 . . ?
C33 C38 H38A 119.9 . . ?
C44 C39 C40 118.0(8) . . ?
C44 C39 C22 121.5(8) . . ?
C40 C39 C22 120.4(9) . . ?
C41 C40 C39 120.7(9) . . ?
C41 C40 H40A 119.6 . . ?
C39 C40 H40A 119.6 . . ?
C42 C41 C40 120.0(8) . . ?
C42 C41 C29 119.1(8) . . ?
C40 C41 C29 120.5(8) . . ?
C41 C42 C43 122.0(8) . . ?
C41 C42 H42A 119.0 . . ?
C43 C42 H42A 119.0 . . ?
C44 C43 C42 116.5(8) . . ?
C44 C43 C36 122.5(8) . . ?
C42 C43 C36 120.6(8) . . ?
C39 C44 C43 122.8(8) . . ?
C39 C44 H44A 118.6 . . ?
C43 C44 H44A 118.6 . . ?
N4 C45 C46 122.8(9) . . ?
N4 C45 H45A 118.6 . . ?
C46 C45 H45A 118.6 . . ?
C47 C46 C45 120.6(9) . . ?
C47 C46 H46A 119.7 . . ?
C45 C46 H46A 119.7 . . ?
C48 C47 C46 117.2(10) . . ?
C48 C47 C50 124.9(10) . . ?
C46 C47 C50 117.9(9) . . ?
C47 C48 C49 119.3(10) . . ?
C47 C48 H48A 120.4 . . ?
C49 C48 H48A 120.4 . . ?
N4 C49 C48 123.9(9) . . ?
N4 C49 H49A 118.1 . . ?
C48 C49 H49A 118.1 . . ?
C51 C50 C47 124.2(10) . . ?
C51 C50 H50A 117.9 . . ?
C47 C50 H50A 117.9 . . ?
C50 C51 C52 124.1(11) . . ?
C50 C51 H51A 118.0 . . ?
C52 C51 H51A 118.0 . . ?
C53 C52 C56 118.2(11) . . ?
C53 C52 C51 124.8(11) . . ?
C56 C52 C51 117.0(11) . . ?
C52 C53 C54 119.5(11) . . ?
C52 C53 H53A 120.2 . . ?
C54 C53 H53A 120.2 . . ?
N5 C54 C53 123.7(12) . . ?
N5 C54 H54A 118.1 . . ?
C53 C54 H54A 118.1 . . ?
N5 C55 C56 122.7(12) . . ?
N5 C55 H55A 118.7 . . ?
C56 C55 H55A 118.7 . . ?
C52 C56 C55 118.7(12) . . ?
C52 C56 H56A 120.6 . . ?
C55 C56 H56A 120.6 . . ?
C13 O1 Cd1 113.1(8) . . ?
O1 C13 N3 128.1(16) . . ?
O1 C13 N3A 104(4) . . ?
O1 C13 H13A 115.9 . . ?
N3 C13 H13A 115.9 . . ?
O1 C13 H13B 128.0 . . ?
N3A C13 H13B 128.0 . . ?
C13 N3 C15 121.0(15) . . ?
C13 N3 C17 120.5(16) . . ?
C15 N3 C17 118.4(14) . . ?
C15 C14 H14A 109.5 . . ?
C15 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C15 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
N3 C15 C14 115.0(19) . . ?
N3 C15 H15A 108.5 . . ?
C14 C15 H15A 108.5 . . ?
N3 C15 H15B 108.5 . . ?
C14 C15 H15B 108.5 . . ?
H15A C15 H15B 107.5 . . ?
C17 C16 H16A 109.5 . . ?
C17 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C17 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C16 C17 N3 112.6(17) . . ?
C16 C17 H17A 109.1 . . ?
N3 C17 H17A 109.1 . . ?
C16 C17 H17B 109.1 . . ?
N3 C17 H17B 109.1 . . ?
H17A C17 H17B 107.8 . . ?
C13 N3A C15A 100(5) . . ?
C13 N3A C17A 133(7) . . ?
C15A N3A C17A 118(3) . . ?
C15A C14A H14D 109.5 . . ?
C15A C14A H14E 109.5 . . ?
H14D C14A H14E 109.5 . . ?
C15A C14A H14F 109.5 . . ?
H14D C14A H14F 109.5 . . ?
H14E C14A H14F 109.5 . . ?
N3A C15A C14A 117(4) . . ?
N3A C15A H15C 108.0 . . ?
C14A C15A H15C 108.0 . . ?
N3A C15A H15D 108.0 . . ?
C14A C15A H15D 108.0 . . ?
H15C C15A H15D 107.2 . . ?
C17A C16A H16D 109.5 . . ?
C17A C16A H16E 109.5 . . ?
H16D C16A H16E 109.5 . . ?
C17A C16A H16F 109.5 . . ?
H16D C16A H16F 109.5 . . ?
H16E C16A H16F 109.5 . . ?
C16A C17A N3A 112(3) . . ?
C16A C17A H17C 109.1 . . ?
N3A C17A H17C 109.1 . . ?
C16A C17A H17D 109.1 . . ?
N3A C17A H17D 109.1 . . ?
H17C C17A H17D 107.9 . . ?
C57A O8 Cd2 137(3) . . ?
C57 O8 Cd2 149.4(14) . . ?
O8 C57 N6 124(2) . . ?
O8 C57 H57B 118.2 . . ?
N6 C57 H57B 118.2 . . ?
C57 N6 C59 116(2) . . ?
C57 N6 C61 119(2) . . ?
C59 N6 C61 121.6(17) . . ?
C59 C58 H58A 109.5 . . ?
C59 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
C59 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C58 C59 N6 119(2) . . ?
C58 C59 H59A 107.6 . . ?
N6 C59 H59A 107.6 . . ?
C58 C59 H59D 107.6 . . ?
N6 C59 H59D 107.6 . . ?
H59A C59 H59D 107.0 . . ?
C61 C60 H60A 109.5 . . ?
C61 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
C61 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
N6 C61 C60 107(2) . . ?
N6 C61 H61A 110.3 . . ?
C60 C61 H61A 110.3 . . ?
N6 C61 H61B 110.3 . . ?
C60 C61 H61B 110.3 . . ?
H61A C61 H61B 108.6 . . ?
O8 C57A N6A 137(5) . . ?
O8 C57A H57A 111.3 . . ?
N6A C57A H57A 111.3 . . ?
C57A N6A C59A 113(3) . . ?
C57A N6A C61A 121(3) . . ?
C59A N6A C61A 123(3) . . ?
C59A C58A H58D 109.5 . . ?
C59A C58A H58E 109.5 . . ?
H58D C58A H58E 109.5 . . ?
C59A C58A H58F 109.5 . . ?
H58D C58A H58F 109.5 . . ?
H58E C58A H58F 109.5 . . ?
C58A C59A N6A 120(4) . . ?
C58A C59A H59B 107.2 . . ?
N6A C59A H59B 107.2 . . ?
C58A C59A H59C 107.2 . . ?
N6A C59A H59C 107.2 . . ?
H59B C59A H59C 106.8 . . ?
C61A C60A H60D 109.5 . . ?
C61A C60A H60E 109.5 . . ?
H60D C60A H60E 109.5 . . ?
C61A C60A H60F 109.5 . . ?
H60D C60A H60F 109.5 . . ?
H60E C60A H60F 109.5 . . ?
N6A C61A C60A 110(4) . . ?
N6A C61A H61C 109.8 . . ?
C60A C61A H61C 109.8 . . ?
N6A C61A H61D 109.8 . . ?
C60A C61A H61D 109.8 . . ?
H61C C61A H61D 108.2 . . ?
O10 C62 O9 127.4(9) . . ?
O10 C62 C63 117.2(8) . . ?
O9 C62 C63 115.5(8) . . ?
C68 C63 C64 119.4(8) . . ?
C68 C63 C62 121.8(8) . . ?
C64 C63 C62 118.8(8) . . ?
C65 C64 C63 120.2(8) . . ?
C65 C64 H64A 119.9 . . ?
C63 C64 H64A 119.9 . . ?
C64 C65 C66 121.4(8) . . ?
C64 C65 H65A 119.3 . . ?
C66 C65 H65A 119.3 . . ?
C65 C66 C67 118.5(8) . . ?
C65 C66 C83 120.9(8) . . ?
C67 C66 C83 120.7(8) . . ?
C66 C67 C68 119.8(8) . . ?
C66 C67 H67A 120.1 . . ?
C68 C67 H67A 120.1 . . ?
C63 C68 C67 120.7(8) . . ?
C63 C68 H68A 119.6 . . ?
C67 C68 H68A 119.6 . . ?
O12 C69 O11 121.6(8) . . ?
O12 C69 C70 119.5(8) . . ?
O11 C69 C70 118.8(8) . . ?
O12 C69 Cd3 60.1(5) . 1_665 ?
O11 C69 Cd3 61.7(5) . 1_665 ?
C70 C69 Cd3 179.1(7) . 1_665 ?
C75 C70 C71 118.1(8) . . ?
C75 C70 C69 121.0(8) . . ?
C71 C70 C69 120.9(8) . . ?
C72 C71 C70 121.2(8) . . ?
C72 C71 H71A 119.4 . . ?
C70 C71 H71A 119.4 . . ?
C73 C72 C71 120.1(8) . . ?
C73 C72 H72A 120.0 . . ?
C71 C72 H72A 120.0 . . ?
C72 C73 C74 119.8(8) . . ?
C72 C73 C85 120.4(8) . . ?
C74 C73 C85 119.8(8) . . ?
C73 C74 C75 120.0(8) . . ?
C73 C74 H74A 120.0 . . ?
C75 C74 H74A 120.0 . . ?
C70 C75 C74 120.8(8) . . ?
C70 C75 H75A 119.6 . . ?
C74 C75 H75A 119.6 . . ?
O14 C76 O13 122.5(8) . . ?
O14 C76 C77 119.1(8) . . ?
O13 C76 C77 118.4(8) . . ?
O14 C76 Cd3 62.1(4) . 1_655 ?
O13 C76 Cd3 60.9(5) . 1_655 ?
C77 C76 Cd3 172.0(6) . 1_655 ?
C82 C77 C78 119.1(8) . . ?
C82 C77 C76 120.4(8) . . ?
C78 C77 C76 120.5(8) . . ?
C79 C78 C77 120.2(9) . . ?
C79 C78 H78A 119.9 . . ?
C77 C78 H78A 119.9 . . ?
C78 C79 C80 121.5(9) . . ?
C78 C79 H79A 119.2 . . ?
C80 C79 H79A 119.2 . . ?
C79 C80 C81 117.3(8) . . ?
C79 C80 C87 122.0(8) . . ?
C81 C80 C87 120.6(8) . . ?
C82 C81 C80 121.2(8) . . ?
C82 C81 H81A 119.4 . . ?
C80 C81 H81A 119.4 . . ?
C81 C82 C77 120.6(9) . . ?
C81 C82 H82A 119.7 . . ?
C77 C82 H82A 119.7 . . ?
C88 C83 C84 119.0(7) . . ?
C88 C83 C66 120.4(7) . . ?
C84 C83 C66 120.6(7) . . ?
C85 C84 C83 120.1(7) . . ?
C85 C84 H84A 119.9 . . ?
C83 C84 H84A 119.9 . . ?
C84 C85 C86 120.1(8) . . ?
C84 C85 C73 120.2(7) . . ?
C86 C85 C73 119.7(7) . . ?
C85 C86 C87 121.6(7) . . ?
C85 C86 H86A 119.2 . . ?
C87 C86 H86A 119.2 . . ?
C86 C87 C88 117.6(7) . . ?
C86 C87 C80 120.9(7) . . ?
C88 C87 C80 121.5(7) . . ?
C83 C88 C87 121.5(7) . . ?
C83 C88 H88A 119.3 . . ?
C87 C88 H88A 119.3 . . ?
Cl2 C89 Cl1 109.8(8) . . ?
Cl2 C89 Cl3 111.7(8) . . ?
Cl1 C89 Cl3 109.8(6) . . ?
Cl2 C89 H89A 108.5 . . ?
Cl1 C89 H89A 108.5 . . ?
Cl3 C89 H89A 108.5 . . ?

_refine_diff_density_max         2.210
_refine_diff_density_min         -3.494
_refine_diff_density_rms         0.167



loop_
_publcif_info_exptl_table_extra_item
sin_theta_over_lambda_max

loop_
_publcif_info_exptl_table_header_item
?

_publcif_funding_html            
;
;


####################################################################### 
# 
# 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_CD3-100S
_database_code_depnum_ccdc_archive 'CCDC 1978517'
loop_
_audit_author_name
_audit_author_address
'Wen-Hua Zhang'
;Soochow University
China
;

_audit_update_record             
;
2020-01-17 deposited with the CCDC.	2020-04-28 downloaded from the CCDC.
;
_publcif_datablock.id            {5d136d1e-223c-4d35-9bf5-fbf9640c20d1}

# publcif _publ_body_element loop end

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C81.10 H58.40 Cd3 Cl3 N4.50 O13.70'
_chemical_formula_weight         1758.67

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'
Cl Cl 0.1484 0.1585 '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                   16.360(7)
_cell_length_b                   17.031(7)
_cell_length_c                   19.943(9)
_cell_angle_alpha                89.551(12)
_cell_angle_beta                 69.596(11)
_cell_angle_gamma                62.889(9)
_cell_volume                     4559(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    210(2)
_cell_measurement_reflns_used    9815
_cell_measurement_theta_min      2.36
_cell_measurement_theta_max      25.86

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.281
_exptl_crystal_F_000             1762
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    0.837
_shelx_estimated_absorpt_T_min   0.850
_shelx_estimated_absorpt_T_max   0.921
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.860
_exptl_absorpt_correction_T_max  0.920
_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      210(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            98376
_diffrn_reflns_av_unetI/netI     0.0906
_diffrn_reflns_av_R_equivalents  0.0983
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         2.198
_diffrn_reflns_theta_max         26.022
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             17941
_reflns_number_gt                11080
_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 ApexII'
_computing_cell_refinement       'Bruker ApexII'
_computing_data_reduction        'Bruker ApexII'
_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)+(0.0739P)²+85.0674P] 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         17941
_refine_ls_number_parameters     992
_refine_ls_number_restraints     292
_refine_ls_R_factor_all          0.1704
_refine_ls_R_factor_gt           0.1155
_refine_ls_wR_factor_ref         0.2945
_refine_ls_wR_factor_gt          0.2686
_refine_ls_goodness_of_fit_ref   1.134
_refine_ls_restrained_S_all      1.129
_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 0.67731(6) 0.11853(6) 0.44454(5) 0.0350(2) Uani 1 1 d . . . . .
Cd2 Cd 0.77332(6) 0.20834(6) 0.26162(5) 0.0337(2) Uani 1 1 d . . . . .
Cd3 Cd 0.86015(6) 0.29951(6) 0.07911(6) 0.0421(3) Uani 1 1 d . . . . .
O1 O 0.5806(6) 0.1620(6) 0.3828(6) 0.052(3) Uani 1 1 d . . . . .
O2 O 0.6104(6) 0.2552(7) 0.3097(5) 0.052(2) Uani 1 1 d . . . . .
O3 O -0.2907(7) 0.9733(5) 0.4079(6) 0.0571(18) Uani 1 1 d . . . . .
O4 O -0.2000(7) 0.9875(5) 0.4584(6) 0.0571(18) Uani 1 1 d . . . . .
O5 O -0.3024(7) 0.2324(6) 0.4911(6) 0.056(3) Uani 1 1 d . . . . .
O6 O -0.2143(5) 0.1720(5) 0.3751(4) 0.0343(18) Uani 1 1 d . . . . .
O9 O 0.9353(6) 0.1728(8) 0.2121(6) 0.068(3) Uani 1 1 d . . . . .
O10 O 0.9527(6) 0.2730(6) 0.1448(6) 0.052(2) Uani 1 1 d . . . . .
O11 O 1.8370(10) -0.5622(8) 0.0661(12) 0.128(7) Uani 1 1 d . . . . .
O12 O 1.7025(14) -0.5482(10) 0.1516(11) 0.130(7) Uani 1 1 d . . . . .
O13 O 1.7670(6) 0.2335(6) 0.1473(5) 0.047(2) Uani 1 1 d . . . . .
O14 O 1.8706(12) 0.1587(12) 0.0385(7) 0.137(8) Uani 1 1 d . . . . .
N1 N 0.5548(7) 0.1397(7) 0.5539(6) 0.044(3) Uani 1 1 d . . . . .
N2 N 0.0100(8) 0.2441(9) 0.9773(7) 0.058(3) Uani 1 1 d . . . . .
C1 C 0.5090(10) 0.0922(11) 0.5660(8) 0.058(4) Uani 1 1 d . . . . .
H1A H 0.529194 0.046818 0.527975 0.070 Uiso 1 1 calc R U . . .
C2 C 0.4324(11) 0.1035(12) 0.6309(10) 0.071(5) Uani 1 1 d . . . . .
H2A H 0.404190 0.065324 0.637497 0.086 Uiso 1 1 calc R U . . .
C3 C 0.4002(11) 0.1722(13) 0.6843(9) 0.067(5) Uani 1 1 d . . . . .
C4 C 0.4444(14) 0.2265(15) 0.6732(10) 0.092(6) Uani 1 1 d . . . . .
H4A H 0.423022 0.274665 0.709185 0.110 Uiso 1 1 calc R U . . .
C5 C 0.5203(12) 0.2070(12) 0.6076(9) 0.074(5) Uani 1 1 d . . . . .
H5A H 0.550665 0.243508 0.599618 0.089 Uiso 1 1 calc R U . . .
C6 C 0.3152(13) 0.1962(15) 0.7547(11) 0.085(6) Uani 1 1 d . . . . .
H6A H 0.294315 0.249508 0.784762 0.102 Uiso 1 1 calc R U . . .
C7 C 0.2690(12) 0.1566(15) 0.7788(11) 0.082(6) Uani 1 1 d . . . . .
H7A H 0.290537 0.101883 0.750381 0.098 Uiso 1 1 calc R U . . .
C8 C 0.1793(10) 0.1864(14) 0.8505(11) 0.078(6) Uani 1 1 d . . . . .
C9 C 0.1490(15) 0.1311(17) 0.8820(16) 0.146(13) Uani 1 1 d . . . . .
H9A H 0.182797 0.070521 0.859716 0.175 Uiso 1 1 calc R U . . .
C10 C 0.0677(12) 0.1611(14) 0.9479(12) 0.106(8) Uani 1 1 d . . . . .
H10A H 0.054244 0.118234 0.972217 0.127 Uiso 1 1 calc R U . . .
C11 C 0.0335(15) 0.3080(16) 0.9497(9) 0.090(7) Uani 1 1 d . . . . .
H11A H -0.006204 0.369153 0.970846 0.108 Uiso 1 1 calc R U . . .
C12 C 0.1243(16) 0.2742(16) 0.8854(11) 0.093(7) Uani 1 1 d . . . . .
H12A H 0.146923 0.314572 0.866430 0.112 Uiso 1 1 calc R U . . .
C13 C 0.5551(8) 0.2261(9) 0.3503(7) 0.044(3) Uani 1 1 d . . . . .
C14 C 0.4466(8) 0.2760(8) 0.3601(7) 0.038(3) Uani 1 1 d . . . . .
C15 C 0.4116(10) 0.3473(10) 0.3285(9) 0.057(4) Uani 1 1 d . . . . .
H15A H 0.455422 0.366949 0.299822 0.069 Uiso 1 1 calc R U . . .
C16 C 0.3118(10) 0.3929(10) 0.3370(10) 0.060(4) Uani 1 1 d . . . . .
H16A H 0.289810 0.441404 0.313036 0.073 Uiso 1 1 calc R U . . .
C17 C 0.2459(9) 0.3671(9) 0.3801(9) 0.050(4) Uani 1 1 d . . . . .
C18 C 0.2834(9) 0.2953(10) 0.4142(9) 0.061(4) Uani 1 1 d . . . . .
H18A H 0.239254 0.277036 0.444725 0.074 Uiso 1 1 calc R U . . .
C19 C 0.3809(9) 0.2497(9) 0.4056(8) 0.046(3) Uani 1 1 d . . . . .
H19A H 0.403144 0.201654 0.429900 0.055 Uiso 1 1 calc R U . . .
C20 C -0.2215(10) 0.9388(8) 0.4315(10) 0.0571(18) Uani 1 1 d . . . . .
C21 C -0.1656(9) 0.8391(8) 0.4230(8) 0.042(3) Uani 1 1 d . . . . .
C22 C -0.0876(9) 0.7993(8) 0.4467(9) 0.051(4) Uani 1 1 d . . . . .
H22A H -0.068417 0.835579 0.465646 0.061 Uiso 1 1 calc R U . . .
C23 C -0.0384(10) 0.7088(8) 0.4431(9) 0.052(4) Uani 1 1 d . . . . .
H23A H 0.013127 0.683520 0.460305 0.062 Uiso 1 1 calc R U . . .
C24 C -0.0646(9) 0.6526(8) 0.4135(9) 0.048(4) Uani 1 1 d . . . . .
C25 C -0.1399(10) 0.6938(8) 0.3887(9) 0.053(4) Uani 1 1 d . . . . .
H25A H -0.157048 0.658007 0.367039 0.064 Uiso 1 1 calc R U . . .
C26 C -0.1902(10) 0.7835(8) 0.3942(8) 0.051(4) Uani 1 1 d . . . . .
H26A H -0.242981 0.808672 0.378230 0.062 Uiso 1 1 calc R U . . .
C27 C -0.2345(8) 0.2229(7) 0.4305(7) 0.036(3) Uani 1 1 d . . . . .
C28 C -0.1800(8) 0.2747(8) 0.4265(7) 0.038(3) Uani 1 1 d . . . . .
C29 C -0.2197(9) 0.3507(8) 0.4742(7) 0.043(3) Uani 1 1 d . . . . .
H29A H -0.283393 0.371906 0.511036 0.052 Uiso 1 1 calc R U . . .
C30 C -0.1681(9) 0.3989(9) 0.4700(8) 0.051(4) Uani 1 1 d . . . . .
H30A H -0.197518 0.452764 0.502532 0.061 Uiso 1 1 calc R U . . .
C31 C -0.0712(8) 0.3648(8) 0.4160(8) 0.041(3) Uani 1 1 d . . . . .
C32 C -0.0309(9) 0.2857(8) 0.3682(8) 0.048(4) Uani 1 1 d . . . . .
H32A H 0.033801 0.262189 0.332257 0.057 Uiso 1 1 calc R U . . .
C33 C -0.0852(9) 0.2410(9) 0.3727(8) 0.047(3) Uani 1 1 d . . . . .
H33A H -0.057719 0.188110 0.339529 0.056 Uiso 1 1 calc R U . . .
C34 C 0.1388(9) 0.4162(8) 0.3915(9) 0.048(4) Uani 1 1 d . . . . .
C35 C 0.0843(8) 0.3706(7) 0.3976(8) 0.045(4) Uani 1 1 d . . . . .
H35A H 0.116953 0.307838 0.392919 0.054 Uiso 1 1 calc R U . . .
C36 C -0.0179(8) 0.4161(8) 0.4107(8) 0.045(3) Uani 1 1 d . . . . .
C37 C -0.0643(8) 0.5078(8) 0.4178(9) 0.050(4) Uani 1 1 d . . . . .
H37A H -0.132986 0.539260 0.428283 0.060 Uiso 1 1 calc R U . . .
C38 C -0.0125(9) 0.5557(7) 0.4100(8) 0.047(4) Uani 1 1 d . . . . .
C39 C 0.0885(10) 0.5076(9) 0.3973(9) 0.051(4) Uani 1 1 d . . . . .
H39A H 0.123846 0.539430 0.392459 0.061 Uiso 1 1 calc R U . . .
O15 O 0.791(4) 0.072(3) 0.253(3) 0.071(3) Uani 0.2 1 d . U P . .
N3 N 0.8593(8) 0.0505(5) 0.2185(7) 0.071(3) Uani 0.8 1 d G U P . .
C40 C 0.9478(9) 0.0134(7) 0.1572(7) 0.060(4) Uani 0.8 1 d G U P . .
H40A H 0.964483 0.050485 0.126512 0.072 Uiso 0.8 1 calc R U P . .
C41 C 1.0117(7) -0.0786(8) 0.1414(7) 0.074(5) Uani 0.8 1 d G U P . .
H41A H 1.071547 -0.103730 0.100041 0.088 Uiso 0.8 1 calc R U P . .
C42 C 0.9871(9) -0.1335(5) 0.1869(8) 0.070(5) Uani 0.8 1 d DG U P . .
C43 C 0.8986(11) -0.0964(7) 0.2481(7) 0.079(6) Uani 0.8 1 d G U P . .
H43A H 0.881916 -0.133476 0.278837 0.094 Uiso 0.8 1 calc R U P . .
C44 C 0.8347(8) -0.0044(8) 0.2639(6) 0.070(5) Uani 0.8 1 d G U P . .
H44 H 0.774851 0.020739 0.305309 0.084 Uiso 0.8 1 calc R U P . .
C45 C 1.0559(16) -0.2301(10) 0.1658(13) 0.082(6) Uani 0.8 1 d D U P . .
H45A H 1.111952 -0.246955 0.122387 0.099 Uiso 0.8 1 calc R U P . .
C46 C 1.0525(19) -0.2975(11) 0.1976(14) 0.099(8) Uani 0.8 1 d D U P . .
H46A H 0.996086 -0.278829 0.241013 0.119 Uiso 0.8 1 calc R U P . .
C47 C 1.1148(12) -0.3912(7) 0.1808(9) 0.093(6) Uani 0.8 1 d DG U P . .
C48 C 1.1816(13) -0.4276(10) 0.1090(9) 0.097(7) Uani 0.8 1 d G U P . .
H48A H 1.183561 -0.390072 0.074396 0.116 Uiso 0.8 1 calc R U P . .
C49 C 1.2457(12) -0.5196(11) 0.0885(8) 0.114(8) Uani 0.8 1 d G U P . .
H49A H 1.290891 -0.544158 0.040014 0.136 Uiso 0.8 1 calc R U P . .
N4 N 1.2428(12) -0.5751(7) 0.1397(11) 0.119(8) Uani 0.8 1 d G U P . .
C50 C 1.1760(15) -0.5387(10) 0.2115(10) 0.139(11) Uani 0.8 1 d G U P . .
H50A H 1.174057 -0.576262 0.246121 0.167 Uiso 0.8 1 calc R U P . .
C51 C 1.1119(13) -0.4468(10) 0.2320(8) 0.116(8) Uani 0.8 1 d G U P . .
H51A H 1.066726 -0.422176 0.280505 0.139 Uiso 0.8 1 calc R U P . .
O8 O 0.7492(10) 0.3254(9) 0.0192(9) 0.033(4) Uani 0.5 1 d D U P . .
N5 N 0.5925(14) 0.3561(16) 0.0336(13) 0.073(6) Uani 0.5 1 d D U P . .
C52 C 0.6577(14) 0.3474(17) 0.0573(14) 0.058(6) Uani 0.5 1 d D U P . .
H52A H 0.637352 0.357968 0.108149 0.069 Uiso 0.5 1 calc R U P . .
C53 C 0.671(4) 0.237(2) -0.081(2) 0.140(16) Uani 0.5 1 d D U P . .
H53A H 0.684915 0.234827 -0.132598 0.210 Uiso 0.5 1 calc R U P . .
H53B H 0.732902 0.202257 -0.074232 0.210 Uiso 0.5 1 calc R U P . .
H53C H 0.627058 0.211841 -0.060216 0.210 Uiso 0.5 1 calc R U P . .
C54 C 0.623(2) 0.331(2) -0.0446(14) 0.102(10) Uani 0.5 1 d D U P . .
H54A H 0.667865 0.354424 -0.069065 0.122 Uiso 0.5 1 calc R U P . .
H54B H 0.562865 0.363931 -0.055161 0.122 Uiso 0.5 1 calc R U P . .
C55 C 0.481(2) 0.2880(19) 0.0472(19) 0.068(8) Uani 0.5 1 d D U P . .
H55A H 0.414590 0.297967 0.076956 0.102 Uiso 0.5 1 calc R U P . .
H55B H 0.487842 0.288558 -0.003171 0.102 Uiso 0.5 1 calc R U P . .
H55C H 0.530110 0.230440 0.051071 0.102 Uiso 0.5 1 calc R U P . .
C56 C 0.4963(15) 0.3624(19) 0.0733(17) 0.085(8) Uani 0.5 1 d D U P . .
H56A H 0.444614 0.420181 0.070541 0.103 Uiso 0.5 1 calc R U P . .
H56B H 0.486779 0.362204 0.124652 0.103 Uiso 0.5 1 calc R U P . .
C57 C 0.9844(10) 0.2046(11) 0.1714(8) 0.052(4) Uani 1 1 d . . . . .
C58 C 1.0933(9) 0.1564(9) 0.1569(7) 0.043(3) Uani 1 1 d . . . . .
C59 C 1.1574(9) 0.1894(9) 0.1176(8) 0.050(4) Uani 1 1 d . . . . .
H59A H 1.132954 0.243116 0.099817 0.060 Uiso 1 1 calc R U . . .
C60 C 1.2591(9) 0.1396(8) 0.1056(8) 0.045(3) Uani 1 1 d . . . . .
H60A H 1.301432 0.163051 0.081852 0.054 Uiso 1 1 calc R U . . .
C61 C 1.2998(8) 0.0573(8) 0.1275(8) 0.043(3) Uani 1 1 d . . . . .
C62 C 1.2376(8) 0.0241(9) 0.1631(8) 0.050(4) Uani 1 1 d . . . . .
H62A H 1.264016 -0.032421 0.176584 0.060 Uiso 1 1 calc R U . . .
C63 C 1.1346(10) 0.0736(10) 0.1799(8) 0.053(4) Uani 1 1 d . . . . .
H63A H 1.092652 0.051154 0.206699 0.063 Uiso 1 1 calc R U . . .
C64 C 1.749(2) -0.5157(17) 0.1079(17) 0.113(8) Uani 1 1 d . . . . .
C65 C 1.6992(12) -0.4171(10) 0.1034(11) 0.073(5) Uani 1 1 d . . . . .
C66 C 1.5987(12) -0.3626(10) 0.1444(10) 0.067(5) Uani 1 1 d . . . . .
H66A H 1.561697 -0.387073 0.175155 0.081 Uiso 1 1 calc R U . . .
C67 C 1.5525(11) -0.2729(10) 0.1408(9) 0.057(4) Uani 1 1 d . . . . .
H67A H 1.484417 -0.237136 0.169756 0.069 Uiso 1 1 calc R U . . .
C68 C 1.6037(10) -0.2336(9) 0.0952(8) 0.050(4) Uani 1 1 d . . . . .
C69 C 1.7052(10) -0.2899(9) 0.0516(9) 0.061(4) Uani 1 1 d . . . . .
H69A H 1.742320 -0.267031 0.018766 0.073 Uiso 1 1 calc R U . . .
C70 C 1.7498(11) -0.3803(10) 0.0578(11) 0.080(6) Uani 1 1 d . . . . .
H70A H 1.817795 -0.417269 0.029254 0.096 Uiso 1 1 calc R U . . .
C71 C 1.7966(11) 0.1756(11) 0.0934(8) 0.057(4) Uani 1 1 d . . . . .
C72 C 1.7379(11) 0.1303(11) 0.0940(7) 0.055(4) Uani 1 1 d . . . . .
C73 C 1.7741(13) 0.0608(12) 0.0367(9) 0.074(5) Uani 1 1 d . . . . .
H73A H 1.836650 0.040614 -0.001362 0.089 Uiso 1 1 calc R U . . .
C74 C 1.7150(11) 0.0231(10) 0.0379(8) 0.058(4) Uani 1 1 d . . . . .
H74A H 1.738740 -0.023083 -0.000669 0.070 Uiso 1 1 calc R U . . .
C75 C 1.6236(10) 0.0489(9) 0.0921(8) 0.047(3) Uani 1 1 d . . . . .
C76 C 1.5897(11) 0.1148(10) 0.1488(9) 0.054(4) Uani 1 1 d . . . . .
H76A H 1.528544 0.131946 0.187716 0.064 Uiso 1 1 calc R U . . .
C77 C 1.6457(10) 0.1569(10) 0.1491(8) 0.052(4) Uani 1 1 d . . . . .
H77A H 1.620299 0.204050 0.187326 0.062 Uiso 1 1 calc R U . . .
C78 C 1.4085(8) 0.0059(8) 0.1110(8) 0.045(3) Uani 1 1 d . . . . .
C79 C 1.4554(8) -0.0848(8) 0.1043(8) 0.047(4) Uani 1 1 d . . . . .
H79A H 1.418801 -0.114776 0.106129 0.056 Uiso 1 1 calc R U . . .
C80 C 1.5559(9) -0.1363(9) 0.0948(8) 0.045(3) Uani 1 1 d . . . . .
C81 C 1.6095(10) -0.0909(9) 0.0887(8) 0.048(3) Uani 1 1 d . . . . .
H81A H 1.677209 -0.123395 0.081356 0.058 Uiso 1 1 calc R U . . .
C82 C 1.5653(9) 0.0018(8) 0.0932(8) 0.045(3) Uani 1 1 d . . . . .
C83 C 1.4632(10) 0.0517(9) 0.1059(8) 0.051(4) Uani 1 1 d . . . . .
H83A H 1.432070 0.114530 0.110916 0.062 Uiso 1 1 calc R U . . .
O7 O 0.741(2) 0.3558(17) 0.2802(15) 0.071(3) Uani 0.6 1 d . . P . .
O16 O 0.725(3) 0.351(2) 0.298(2) 0.071(3) Uani 0.4 1 d D . P . .
N6 N 0.6281(18) 0.5008(16) 0.3565(15) 0.071(3) Uani 0.4 1 d D . P . .
C84 C 0.712(2) 0.4257(17) 0.326(2) 0.071(3) Uani 0.4 1 d D . P . .
H84A H 0.760140 0.416498 0.348606 0.086 Uiso 0.4 1 calc R U P . .
C85 C 0.512(3) 0.459(2) 0.4489(19) 0.071(3) Uani 0.4 1 d D . P . .
H85A H 0.450034 0.457449 0.460698 0.107 Uiso 0.4 1 calc R U P . .
H85B H 0.565623 0.398761 0.442299 0.107 Uiso 0.4 1 calc R U P . .
H85C H 0.505844 0.497201 0.488137 0.107 Uiso 0.4 1 calc R U P . .
C86 C 0.535(2) 0.496(2) 0.3791(18) 0.071(3) Uani 0.4 1 d D . P . .
H86A H 0.539021 0.457687 0.340017 0.086 Uiso 0.4 1 calc R U P . .
H86B H 0.479286 0.556054 0.385821 0.086 Uiso 0.4 1 calc R U P . .
C87 C 0.568(3) 0.581(2) 0.4857(16) 0.071(3) Uani 0.4 1 d D . P . .
H87A H 0.571523 0.627758 0.509999 0.107 Uiso 0.4 1 calc R U P . .
H87B H 0.498953 0.598101 0.496490 0.107 Uiso 0.4 1 calc R U P . .
H87C H 0.598669 0.525429 0.502783 0.107 Uiso 0.4 1 calc R U P . .
C88 C 0.623(3) 0.567(2) 0.4037(17) 0.071(3) Uani 0.4 1 d D . P . .
H88A H 0.592837 0.624955 0.388497 0.086 Uiso 0.4 1 calc R U P . .
H88B H 0.692015 0.552676 0.394756 0.086 Uiso 0.4 1 calc R U P . .
C89 C 0.9342(10) -0.5438(12) 0.1843(7) 0.108(5) Uani 1 1 d D U . . .
H89A H 0.917006 -0.585703 0.166029 0.129 Uiso 0.23(2) 1 calc R U P A 1
H89B H 0.937171 -0.600247 0.168339 0.129 Uiso 0.23(2) 1 calc R U P A 2
Cl1 Cl 0.9864(15) -0.5901(12) 0.2476(9) 0.176(6) Uani 0.77(2) 1 d D U P A 1
Cl2 Cl 0.8233(7) -0.4438(7) 0.2321(6) 0.124(4) Uani 0.77(2) 1 d D U P A 1
Cl3 Cl 1.0126(9) -0.5233(8) 0.1103(5) 0.123(4) Uani 0.77(2) 1 d D U P A 1
Cl1A Cl 1.040(3) -0.583(3) 0.207(3) 0.169(19) Uani 0.23(2) 1 d D U P A 2
Cl2A Cl 0.819(3) -0.490(5) 0.260(3) 0.29(3) Uani 0.23(2) 1 d D U P A 2
Cl3A Cl 0.954(4) -0.499(4) 0.103(2) 0.21(2) Uani 0.23(2) 1 d D 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 O1 2.201(9) . ?
Cd1 N1 2.283(10) . ?
Cd1 O4 2.319(8) 1_645 ?
Cd1 O3 2.346(8) 1_645 ?
Cd1 O5 2.358(9) 1_655 ?
Cd1 O6 2.373(8) 1_655 ?
Cd1 C20 2.697(12) 1_645 ?
Cd1 C27 2.715(11) 1_655 ?
Cd2 O15 2.21(5) . ?
Cd2 O16 2.22(3) . ?
Cd2 O2 2.225(8) . ?
Cd2 O9 2.256(9) . ?
Cd2 O7 2.32(2) . ?
Cd2 O13 2.346(10) 1_455 ?
Cd2 N3 2.385(8) . ?
Cd2 O6 2.393(8) 1_655 ?
Cd3 O10 2.227(9) . ?
Cd3 O11 2.237(12) 1_465 ?
Cd3 N2 2.340(12) 1_654 ?
Cd3 O13 2.351(8) 1_455 ?
Cd3 O8 2.385(14) . ?
Cd3 O14 2.448(12) 1_455 ?
Cd3 O12 2.614(18) 1_465 ?
Cd3 C71 2.721(13) 1_455 ?
O1 C13 1.243(16) . ?
O2 C13 1.271(15) . ?
O3 C20 1.268(15) . ?
O4 C20 1.227(15) . ?
O5 C27 1.275(15) . ?
O6 C27 1.258(14) . ?
O9 C57 1.238(18) . ?
O10 C57 1.240(18) . ?
O11 C64 1.24(3) . ?
O12 C64 1.25(3) . ?
O13 C71 1.257(16) . ?
O14 C71 1.229(17) . ?
N1 C1 1.303(17) . ?
N1 C5 1.337(18) . ?
N2 C10 1.28(2) . ?
N2 C11 1.36(2) . ?
C1 C2 1.39(2) . ?
C1 H1A 0.9400 . ?
C2 C3 1.36(2) . ?
C2 H2A 0.9400 . ?
C3 C4 1.39(2) . ?
C3 C6 1.48(2) . ?
C4 C5 1.36(2) . ?
C4 H4A 0.9400 . ?
C5 H5A 0.9400 . ?
C6 C7 1.21(2) . ?
C6 H6A 0.9400 . ?
C7 C8 1.52(2) . ?
C7 H7A 0.9400 . ?
C8 C9 1.31(3) . ?
C8 C12 1.37(3) . ?
C9 C10 1.39(3) . ?
C9 H9A 0.9400 . ?
C10 H10A 0.9400 . ?
C11 C12 1.44(3) . ?
C11 H11A 0.9400 . ?
C12 H12A 0.9400 . ?
C13 C14 1.515(15) . ?
C14 C15 1.345(19) . ?
C14 C19 1.389(17) . ?
C15 C16 1.397(18) . ?
C15 H15A 0.9400 . ?
C16 C17 1.369(18) . ?
C16 H16A 0.9400 . ?
C17 C18 1.39(2) . ?
C17 C34 1.487(16) . ?
C18 C19 1.364(17) . ?
C18 H18A 0.9400 . ?
C19 H19A 0.9400 . ?
C20 C21 1.492(16) . ?
C21 C26 1.380(17) . ?
C21 C22 1.393(17) . ?
C22 C23 1.364(16) . ?
C22 H22A 0.9400 . ?
C23 C24 1.416(17) . ?
C23 H23A 0.9400 . ?
C24 C25 1.372(17) . ?
C24 C38 1.461(16) . ?
C25 C26 1.348(17) . ?
C25 H25A 0.9400 . ?
C26 H26A 0.9400 . ?
C27 C28 1.498(15) . ?
C28 C29 1.351(17) . ?
C28 C33 1.387(16) . ?
C29 C30 1.405(17) . ?
C29 H29A 0.9400 . ?
C30 C31 1.411(17) . ?
C30 H30A 0.9400 . ?
C31 C32 1.390(17) . ?
C31 C36 1.470(15) . ?
C32 C33 1.392(15) . ?
C32 H32A 0.9400 . ?
C33 H33A 0.9400 . ?
C34 C39 1.373(17) . ?
C34 C35 1.402(15) . ?
C35 C36 1.408(14) . ?
C35 H35A 0.9400 . ?
C36 C37 1.373(16) . ?
C37 C38 1.393(16) . ?
C37 H37A 0.9400 . ?
C38 C39 1.394(17) . ?
C39 H39A 0.9400 . ?
O15 N3 0.98(6) . ?
N3 C40 1.3900 . ?
N3 C44 1.3900 . ?
C40 C41 1.3900 . ?
C40 H40A 0.9400 . ?
C41 C42 1.3900 . ?
C41 H41A 0.9400 . ?
C42 C43 1.3900 . ?
C42 C45 1.464(15) . ?
C43 C44 1.3900 . ?
C43 H43A 0.9400 . ?
C44 H44 0.9400 . ?
C45 C46 1.321(17) . ?
C45 H45A 0.9400 . ?
C46 C47 1.409(16) . ?
C46 H46A 0.9400 . ?
C47 C48 1.3900 . ?
C47 C51 1.3900 . ?
C48 C49 1.3900 . ?
C48 H48A 0.9400 . ?
C49 N4 1.3900 . ?
C49 H49A 0.9400 . ?
N4 C50 1.3900 . ?
C50 C51 1.3900 . ?
C50 H50A 0.9400 . ?
C51 H51A 0.9400 . ?
O8 C52 1.288(17) . ?
N5 C52 1.261(16) . ?
N5 C56 1.447(17) . ?
N5 C54 1.462(17) . ?
C52 H52A 0.9400 . ?
C53 C54 1.476(19) . ?
C53 H53A 0.9700 . ?
C53 H53B 0.9700 . ?
C53 H53C 0.9700 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C55 C56 1.528(19) . ?
C55 H55A 0.9700 . ?
C55 H55B 0.9700 . ?
C55 H55C 0.9700 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C57 C58 1.498(18) . ?
C58 C59 1.409(19) . ?
C58 C63 1.411(19) . ?
C59 C60 1.409(17) . ?
C59 H59A 0.9400 . ?
C60 C61 1.393(18) . ?
C60 H60A 0.9400 . ?
C61 C62 1.369(18) . ?
C61 C78 1.487(15) . ?
C62 C63 1.407(17) . ?
C62 H62A 0.9400 . ?
C63 H63A 0.9400 . ?
C64 C65 1.52(3) . ?
C65 C70 1.36(2) . ?
C65 C66 1.39(2) . ?
C66 C67 1.38(2) . ?
C66 H66A 0.9400 . ?
C67 C68 1.395(19) . ?
C67 H67A 0.9400 . ?
C68 C69 1.411(18) . ?
C68 C80 1.477(18) . ?
C69 C70 1.40(2) . ?
C69 H69A 0.9400 . ?
C70 H70A 0.9400 . ?
C71 C72 1.479(17) . ?
C72 C77 1.385(18) . ?
C72 C73 1.40(2) . ?
C73 C74 1.377(18) . ?
C73 H73A 0.9400 . ?
C74 C75 1.371(19) . ?
C74 H74A 0.9400 . ?
C75 C76 1.364(19) . ?
C75 C82 1.496(16) . ?
C76 C77 1.399(17) . ?
C76 H76A 0.9400 . ?
C77 H77A 0.9400 . ?
C78 C79 1.359(17) . ?
C78 C83 1.411(17) . ?
C79 C80 1.406(16) . ?
C79 H79A 0.9400 . ?
C80 C81 1.388(16) . ?
C81 C82 1.393(18) . ?
C81 H81A 0.9400 . ?
C82 C83 1.411(17) . ?
C83 H83A 0.9400 . ?
O7 C84 1.29(4) . ?
O16 C84 1.291(19) . ?
N6 C84 1.312(18) . ?
N6 C88 1.435(18) . ?
N6 C86 1.478(18) . ?
C84 H84A 0.9900 . ?
C85 C86 1.519(19) . ?
C85 C87 1.87(5) 2_666 ?
C85 H85A 0.9700 . ?
C85 H85B 0.9700 . ?
C85 H85C 0.9700 . ?
C86 H86A 0.9800 . ?
C86 H86B 0.9800 . ?
C87 C88 1.527(19) . ?
C87 H87A 0.9700 . ?
C87 H87B 0.9700 . ?
C87 H87C 0.9700 . ?
C88 H88A 0.9800 . ?
C88 H88B 0.9800 . ?
C89 Cl3 1.739(13) . ?
C89 Cl1 1.752(14) . ?
C89 Cl2 1.761(14) . ?
C89 Cl2A 1.770(17) . ?
C89 Cl1A 1.772(17) . ?
C89 Cl3A 1.774(17) . ?
C89 H89A 0.9900 . ?
C89 H89B 0.9900 . ?

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 N1 95.9(4) . . ?
O1 Cd1 O4 139.3(3) . 1_645 ?
N1 Cd1 O4 96.1(4) . 1_645 ?
O1 Cd1 O3 85.6(3) . 1_645 ?
N1 Cd1 O3 93.5(4) . 1_645 ?
O4 Cd1 O3 55.0(3) 1_645 1_645 ?
O1 Cd1 O5 114.9(3) . 1_655 ?
N1 Cd1 O5 90.2(4) . 1_655 ?
O4 Cd1 O5 103.7(3) 1_645 1_655 ?
O3 Cd1 O5 158.7(3) 1_645 1_655 ?
O1 Cd1 O6 95.5(3) . 1_655 ?
N1 Cd1 O6 145.4(3) . 1_655 ?
O4 Cd1 O6 96.2(3) 1_645 1_655 ?
O3 Cd1 O6 119.9(3) 1_645 1_655 ?
O5 Cd1 O6 55.5(3) 1_655 1_655 ?
O1 Cd1 C20 113.2(4) . 1_645 ?
N1 Cd1 C20 94.9(5) . 1_645 ?
O4 Cd1 C20 27.0(3) 1_645 1_645 ?
O3 Cd1 C20 28.0(4) 1_645 1_645 ?
O5 Cd1 C20 130.7(4) 1_655 1_645 ?
O6 Cd1 C20 110.2(4) 1_655 1_645 ?
O1 Cd1 C27 108.5(4) . 1_655 ?
N1 Cd1 C27 118.2(4) . 1_655 ?
O4 Cd1 C27 99.5(3) 1_645 1_655 ?
O3 Cd1 C27 142.6(3) 1_645 1_655 ?
O5 Cd1 C27 28.0(3) 1_655 1_655 ?
O6 Cd1 C27 27.6(3) 1_655 1_655 ?
C20 Cd1 C27 122.6(4) 1_645 1_655 ?
O15 Cd2 O16 165.0(18) . . ?
O15 Cd2 O2 85.5(15) . . ?
O16 Cd2 O2 83.1(11) . . ?
O15 Cd2 O9 99.2(15) . . ?
O16 Cd2 O9 92.5(11) . . ?
O2 Cd2 O9 175.2(4) . . ?
O15 Cd2 O7 174.6(17) . . ?
O16 Cd2 O7 9.7(14) . . ?
O2 Cd2 O7 89.8(7) . . ?
O9 Cd2 O7 85.5(8) . . ?
O15 Cd2 O13 97.2(17) . 1_455 ?
O16 Cd2 O13 92.5(13) . 1_455 ?
O2 Cd2 O13 90.6(3) . 1_455 ?
O9 Cd2 O13 87.8(3) . 1_455 ?
O7 Cd2 O13 85.5(8) . 1_455 ?
O15 Cd2 N3 24.3(14) . . ?
O16 Cd2 N3 168.0(12) . . ?
O2 Cd2 N3 108.7(4) . . ?
O9 Cd2 N3 75.9(4) . . ?
O7 Cd2 N3 160.9(7) . . ?
O13 Cd2 N3 89.8(4) 1_455 . ?
O15 Cd2 O6 79.3(17) . 1_655 ?
O16 Cd2 O6 91.3(13) . 1_655 ?
O2 Cd2 O6 90.7(3) . 1_655 ?
O9 Cd2 O6 91.2(3) . 1_655 ?
O7 Cd2 O6 98.1(8) . 1_655 ?
O13 Cd2 O6 176.1(3) 1_455 1_655 ?
N3 Cd2 O6 86.4(4) . 1_655 ?
O10 Cd3 O11 96.4(5) . 1_465 ?
O10 Cd3 N2 85.9(4) . 1_654 ?
O11 Cd3 N2 88.0(6) 1_465 1_654 ?
O10 Cd3 O13 95.2(3) . 1_455 ?
O11 Cd3 O13 137.5(5) 1_465 1_455 ?
N2 Cd3 O13 133.5(4) 1_654 1_455 ?
O10 Cd3 O8 174.0(5) . . ?
O11 Cd3 O8 86.7(5) 1_465 . ?
N2 Cd3 O8 99.3(5) 1_654 . ?
O13 Cd3 O8 79.1(4) 1_455 . ?
O10 Cd3 O14 109.0(5) . 1_455 ?
O11 Cd3 O14 151.7(7) 1_465 1_455 ?
N2 Cd3 O14 81.9(4) 1_654 1_455 ?
O13 Cd3 O14 53.7(3) 1_455 1_455 ?
O8 Cd3 O14 69.2(6) . 1_455 ?
O10 Cd3 O12 102.5(5) . 1_465 ?
O11 Cd3 O12 52.5(5) 1_465 1_465 ?
N2 Cd3 O12 140.1(5) 1_654 1_465 ?
O13 Cd3 O12 85.1(4) 1_455 1_465 ?
O8 Cd3 O12 75.4(5) . 1_465 ?
O14 Cd3 O12 129.2(5) 1_455 1_465 ?
O10 Cd3 C71 107.6(4) . 1_455 ?
O11 Cd3 C71 151.3(5) 1_465 1_455 ?
N2 Cd3 C71 108.7(4) 1_654 1_455 ?
O13 Cd3 C71 27.5(4) 1_455 1_455 ?
O8 Cd3 C71 68.1(5) . 1_455 ?
O14 Cd3 C71 26.9(4) 1_455 1_455 ?
O12 Cd3 C71 105.7(5) 1_465 1_455 ?
C13 O1 Cd1 132.9(8) . . ?
C13 O2 Cd2 135.4(9) . . ?
C20 O3 Cd1 91.5(7) . 1_465 ?
C20 O4 Cd1 93.9(7) . 1_465 ?
C27 O5 Cd1 91.7(7) . 1_455 ?
C27 O6 Cd1 91.5(7) . 1_455 ?
C27 O6 Cd2 129.1(8) . 1_455 ?
Cd1 O6 Cd2 115.3(3) 1_455 1_455 ?
C57 O9 Cd2 136.0(10) . . ?
C57 O10 Cd3 125.4(8) . . ?
C64 O11 Cd3 101.4(15) . 1_645 ?
C64 O12 Cd3 83.3(17) . 1_645 ?
C71 O13 Cd2 127.2(10) . 1_655 ?
C71 O13 Cd3 92.9(8) . 1_655 ?
Cd2 O13 Cd3 116.7(3) 1_655 1_655 ?
C71 O14 Cd3 89.0(9) . 1_655 ?
C1 N1 C5 115.9(12) . . ?
C1 N1 Cd1 122.6(9) . . ?
C5 N1 Cd1 121.3(10) . . ?
C10 N2 C11 120.6(15) . . ?
C10 N2 Cd3 124.8(11) . 1_456 ?
C11 N2 Cd3 114.6(11) . 1_456 ?
N1 C1 C2 125.0(14) . . ?
N1 C1 H1A 117.5 . . ?
C2 C1 H1A 117.5 . . ?
C3 C2 C1 117.1(15) . . ?
C3 C2 H2A 121.5 . . ?
C1 C2 H2A 121.5 . . ?
C2 C3 C4 120.0(15) . . ?
C2 C3 C6 123.3(17) . . ?
C4 C3 C6 116.6(17) . . ?
C5 C4 C3 117.1(17) . . ?
C5 C4 H4A 121.5 . . ?
C3 C4 H4A 121.5 . . ?
N1 C5 C4 124.8(16) . . ?
N1 C5 H5A 117.6 . . ?
C4 C5 H5A 117.6 . . ?
C7 C6 C3 129(2) . . ?
C7 C6 H6A 115.5 . . ?
C3 C6 H6A 115.5 . . ?
C6 C7 C8 127(2) . . ?
C6 C7 H7A 116.7 . . ?
C8 C7 H7A 116.7 . . ?
C9 C8 C12 116.0(19) . . ?
C9 C8 C7 123(2) . . ?
C12 C8 C7 121.1(18) . . ?
C8 C9 C10 121(2) . . ?
C8 C9 H9A 119.6 . . ?
C10 C9 H9A 119.6 . . ?
N2 C10 C9 124(2) . . ?
N2 C10 H10A 118.2 . . ?
C9 C10 H10A 118.2 . . ?
N2 C11 C12 114.6(19) . . ?
N2 C11 H11A 122.7 . . ?
C12 C11 H11A 122.7 . . ?
C8 C12 C11 123.6(17) . . ?
C8 C12 H12A 118.2 . . ?
C11 C12 H12A 118.2 . . ?
O1 C13 O2 126.8(11) . . ?
O1 C13 C14 117.4(11) . . ?
O2 C13 C14 115.8(12) . . ?
C15 C14 C19 119.2(11) . . ?
C15 C14 C13 121.7(12) . . ?
C19 C14 C13 119.1(12) . . ?
C14 C15 C16 121.8(13) . . ?
C14 C15 H15A 119.1 . . ?
C16 C15 H15A 119.1 . . ?
C17 C16 C15 120.2(14) . . ?
C17 C16 H16A 119.9 . . ?
C15 C16 H16A 119.9 . . ?
C16 C17 C18 116.8(12) . . ?
C16 C17 C34 121.1(13) . . ?
C18 C17 C34 122.1(12) . . ?
C19 C18 C17 123.5(13) . . ?
C19 C18 H18A 118.3 . . ?
C17 C18 H18A 118.3 . . ?
C18 C19 C14 118.6(13) . . ?
C18 C19 H19A 120.7 . . ?
C14 C19 H19A 120.7 . . ?
O4 C20 O3 119.5(11) . . ?
O4 C20 C21 121.7(11) . . ?
O3 C20 C21 118.8(11) . . ?
O4 C20 Cd1 59.1(6) . 1_465 ?
O3 C20 Cd1 60.4(6) . 1_465 ?
C21 C20 Cd1 179.0(11) . 1_465 ?
C26 C21 C22 117.7(11) . . ?
C26 C21 C20 122.3(11) . . ?
C22 C21 C20 120.0(11) . . ?
C23 C22 C21 121.3(12) . . ?
C23 C22 H22A 119.4 . . ?
C21 C22 H22A 119.4 . . ?
C22 C23 C24 120.4(12) . . ?
C22 C23 H23A 119.8 . . ?
C24 C23 H23A 119.8 . . ?
C25 C24 C23 116.8(11) . . ?
C25 C24 C38 122.8(11) . . ?
C23 C24 C38 120.5(11) . . ?
C26 C25 C24 122.7(12) . . ?
C26 C25 H25A 118.6 . . ?
C24 C25 H25A 118.6 . . ?
C25 C26 C21 121.1(12) . . ?
C25 C26 H26A 119.5 . . ?
C21 C26 H26A 119.5 . . ?
O6 C27 O5 120.8(10) . . ?
O6 C27 C28 120.7(11) . . ?
O5 C27 C28 118.5(11) . . ?
O6 C27 Cd1 60.9(5) . 1_455 ?
O5 C27 Cd1 60.3(6) . 1_455 ?
C28 C27 Cd1 174.5(9) . 1_455 ?
C29 C28 C33 120.3(10) . . ?
C29 C28 C27 121.9(11) . . ?
C33 C28 C27 117.8(10) . . ?
C28 C29 C30 121.6(11) . . ?
C28 C29 H29A 119.2 . . ?
C30 C29 H29A 119.2 . . ?
C29 C30 C31 118.7(12) . . ?
C29 C30 H30A 120.6 . . ?
C31 C30 H30A 120.6 . . ?
C32 C31 C30 118.9(10) . . ?
C32 C31 C36 122.3(11) . . ?
C30 C31 C36 118.8(11) . . ?
C31 C32 C33 120.9(11) . . ?
C31 C32 H32A 119.6 . . ?
C33 C32 H32A 119.6 . . ?
C28 C33 C32 119.7(12) . . ?
C28 C33 H33A 120.2 . . ?
C32 C33 H33A 120.2 . . ?
C39 C34 C35 117.0(10) . . ?
C39 C34 C17 122.0(10) . . ?
C35 C34 C17 121.0(10) . . ?
C34 C35 C36 122.0(10) . . ?
C34 C35 H35A 119.0 . . ?
C36 C35 H35A 119.0 . . ?
C37 C36 C35 118.1(10) . . ?
C37 C36 C31 122.3(10) . . ?
C35 C36 C31 119.7(11) . . ?
C36 C37 C38 122.0(10) . . ?
C36 C37 H37A 119.0 . . ?
C38 C37 H37A 119.0 . . ?
C39 C38 C37 117.7(10) . . ?
C39 C38 C24 122.8(11) . . ?
C37 C38 C24 119.4(10) . . ?
C34 C39 C38 123.2(11) . . ?
C34 C39 H39A 118.4 . . ?
C38 C39 H39A 118.4 . . ?
N3 O15 Cd2 88(3) . . ?
O15 N3 C40 165(4) . . ?
O15 N3 C44 59(3) . . ?
C40 N3 C44 120.0 . . ?
O15 N3 Cd2 68(3) . . ?
C40 N3 Cd2 119.0(6) . . ?
C44 N3 Cd2 119.1(6) . . ?
N3 C40 C41 120.0 . . ?
N3 C40 H40A 120.0 . . ?
C41 C40 H40A 120.0 . . ?
C40 C41 C42 120.0 . . ?
C40 C41 H41A 120.0 . . ?
C42 C41 H41A 120.0 . . ?
C43 C42 C41 120.0 . . ?
C43 C42 C45 122.7(12) . . ?
C41 C42 C45 117.2(12) . . ?
C44 C43 C42 120.0 . . ?
C44 C43 H43A 120.0 . . ?
C42 C43 H43A 120.0 . . ?
C43 C44 N3 120.0 . . ?
C43 C44 H44 120.0 . . ?
N3 C44 H44 120.0 . . ?
C46 C45 C42 130.9(19) . . ?
C46 C45 H45A 114.6 . . ?
C42 C45 H45A 114.6 . . ?
C45 C46 C47 134(2) . . ?
C45 C46 H46A 112.9 . . ?
C47 C46 H46A 112.9 . . ?
C48 C47 C51 120.0 . . ?
C48 C47 C46 116.8(15) . . ?
C51 C47 C46 123.2(15) . . ?
C49 C48 C47 120.0 . . ?
C49 C48 H48A 120.0 . . ?
C47 C48 H48A 120.0 . . ?
C48 C49 N4 120.0 . . ?
C48 C49 H49A 120.0 . . ?
N4 C49 H49A 120.0 . . ?
C50 N4 C49 120.0 . . ?
N4 C50 C51 120.0 . . ?
N4 C50 H50A 120.0 . . ?
C51 C50 H50A 120.0 . . ?
C50 C51 C47 120.0 . . ?
C50 C51 H51A 120.0 . . ?
C47 C51 H51A 120.0 . . ?
C52 O8 Cd3 119.4(14) . . ?
C52 N5 C56 128(2) . . ?
C52 N5 C54 119(2) . . ?
C56 N5 C54 110.5(18) . . ?
N5 C52 O8 127(2) . . ?
N5 C52 H52A 116.6 . . ?
O8 C52 H52A 116.6 . . ?
C54 C53 H53A 109.5 . . ?
C54 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
C54 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
N5 C54 C53 123(3) . . ?
N5 C54 H54A 106.7 . . ?
C53 C54 H54A 106.7 . . ?
N5 C54 H54B 106.7 . . ?
C53 C54 H54B 106.7 . . ?
H54A C54 H54B 106.6 . . ?
C56 C55 H55A 109.5 . . ?
C56 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
C56 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
N5 C56 C55 116(2) . . ?
N5 C56 H56A 108.4 . . ?
C55 C56 H56A 108.4 . . ?
N5 C56 H56B 108.4 . . ?
C55 C56 H56B 108.4 . . ?
H56A C56 H56B 107.5 . . ?
O9 C57 O10 127.4(13) . . ?
O9 C57 C58 114.8(14) . . ?
O10 C57 C58 117.7(14) . . ?
C59 C58 C63 118.6(12) . . ?
C59 C58 C57 121.7(13) . . ?
C63 C58 C57 119.7(13) . . ?
C58 C59 C60 118.2(13) . . ?
C58 C59 H59A 120.9 . . ?
C60 C59 H59A 120.9 . . ?
C61 C60 C59 123.0(13) . . ?
C61 C60 H60A 118.5 . . ?
C59 C60 H60A 118.5 . . ?
C62 C61 C60 118.3(11) . . ?
C62 C61 C78 121.0(12) . . ?
C60 C61 C78 120.7(12) . . ?
C61 C62 C63 120.8(13) . . ?
C61 C62 H62A 119.6 . . ?
C63 C62 H62A 119.6 . . ?
C62 C63 C58 121.0(13) . . ?
C62 C63 H63A 119.5 . . ?
C58 C63 H63A 119.5 . . ?
O11 C64 O12 122(2) . . ?
O11 C64 C65 117(2) . . ?
O12 C64 C65 121(2) . . ?
C70 C65 C66 118.2(14) . . ?
C70 C65 C64 121.7(18) . . ?
C66 C65 C64 120.0(18) . . ?
C67 C66 C65 120.7(14) . . ?
C67 C66 H66A 119.7 . . ?
C65 C66 H66A 119.7 . . ?
C66 C67 C68 121.9(14) . . ?
C66 C67 H67A 119.1 . . ?
C68 C67 H67A 119.1 . . ?
C67 C68 C69 117.3(13) . . ?
C67 C68 C80 121.9(13) . . ?
C69 C68 C80 120.7(13) . . ?
C70 C69 C68 119.0(14) . . ?
C70 C69 H69A 120.5 . . ?
C68 C69 H69A 120.5 . . ?
C65 C70 C69 122.9(14) . . ?
C65 C70 H70A 118.6 . . ?
C69 C70 H70A 118.6 . . ?
O14 C71 O13 121.6(12) . . ?
O14 C71 C72 118.9(13) . . ?
O13 C71 C72 119.4(12) . . ?
O14 C71 Cd3 64.1(8) . 1_655 ?
O13 C71 Cd3 59.7(7) . 1_655 ?
C72 C71 Cd3 161.6(12) . 1_655 ?
C77 C72 C73 118.8(12) . . ?
C77 C72 C71 121.3(12) . . ?
C73 C72 C71 119.9(13) . . ?
C74 C73 C72 117.9(14) . . ?
C74 C73 H73A 121.1 . . ?
C72 C73 H73A 121.1 . . ?
C75 C74 C73 123.8(13) . . ?
C75 C74 H74A 118.1 . . ?
C73 C74 H74A 118.1 . . ?
C76 C75 C74 118.3(12) . . ?
C76 C75 C82 119.9(13) . . ?
C74 C75 C82 121.6(12) . . ?
C75 C76 C77 120.1(14) . . ?
C75 C76 H76A 120.0 . . ?
C77 C76 H76A 120.0 . . ?
C72 C77 C76 121.1(13) . . ?
C72 C77 H77A 119.5 . . ?
C76 C77 H77A 119.5 . . ?
C79 C78 C83 119.0(11) . . ?
C79 C78 C61 120.9(11) . . ?
C83 C78 C61 120.0(11) . . ?
C78 C79 C80 123.5(11) . . ?
C78 C79 H79A 118.2 . . ?
C80 C79 H79A 118.2 . . ?
C81 C80 C79 117.0(12) . . ?
C81 C80 C68 119.6(11) . . ?
C79 C80 C68 123.3(11) . . ?
C80 C81 C82 121.4(12) . . ?
C80 C81 H81A 119.3 . . ?
C82 C81 H81A 119.3 . . ?
C81 C82 C83 119.9(11) . . ?
C81 C82 C75 119.6(11) . . ?
C83 C82 C75 120.2(11) . . ?
C82 C83 C78 119.0(12) . . ?
C82 C83 H83A 120.5 . . ?
C78 C83 H83A 120.5 . . ?
C84 O7 Cd2 148(3) . . ?
C84 O16 Cd2 166(4) . . ?
C84 N6 C88 119(2) . . ?
C84 N6 C86 117(2) . . ?
C88 N6 C86 114(2) . . ?
O7 C84 O16 18(2) . . ?
O7 C84 N6 134(3) . . ?
O16 C84 N6 128(3) . . ?
O7 C84 H84A 112.4 . . ?
O16 C84 H84A 112.4 . . ?
N6 C84 H84A 112.4 . . ?
C86 C85 C87 148(3) . 2_666 ?
C86 C85 H85A 109.5 . . ?
C87 C85 H85A 38.7 2_666 . ?
C86 C85 H85B 109.5 . . ?
C87 C85 H85B 84.7 2_666 . ?
H85A C85 H85B 109.5 . . ?
C86 C85 H85C 109.5 . . ?
C87 C85 H85C 91.5 2_666 . ?
H85A C85 H85C 109.5 . . ?
H85B C85 H85C 109.5 . . ?
N6 C86 C85 113(2) . . ?
N6 C86 H86A 108.9 . . ?
C85 C86 H86A 108.9 . . ?
N6 C86 H86B 108.9 . . ?
C85 C86 H86B 108.9 . . ?
H86A C86 H86B 107.7 . . ?
C88 C87 C85 139(3) . 2_666 ?
C88 C87 H87A 109.5 . . ?
C85 C87 H87A 111.6 2_666 . ?
C88 C87 H87B 109.5 . . ?
C85 C87 H87B 51.5 2_666 . ?
H87A C87 H87B 109.5 . . ?
C88 C87 H87C 109.5 . . ?
C85 C87 H87C 60.2 2_666 . ?
H87A C87 H87C 109.5 . . ?
H87B C87 H87C 109.5 . . ?
N6 C88 C87 119(2) . . ?
N6 C88 H88A 107.5 . . ?
C87 C88 H88A 107.5 . . ?
N6 C88 H88B 107.5 . . ?
C87 C88 H88B 107.5 . . ?
H88A C88 H88B 107.0 . . ?
Cl3 C89 Cl1 113.8(11) . . ?
Cl3 C89 Cl2 110.9(10) . . ?
Cl1 C89 Cl2 106.6(10) . . ?
Cl2A C89 Cl1A 114(3) . . ?
Cl2A C89 Cl3A 122(3) . . ?
Cl1A C89 Cl3A 111(2) . . ?
Cl3 C89 H89A 108.5 . . ?
Cl1 C89 H89A 108.5 . . ?
Cl2 C89 H89A 108.5 . . ?
Cl2A C89 H89B 102.5 . . ?
Cl1A C89 H89B 102.5 . . ?
Cl3A C89 H89B 102.5 . . ?

_refine_diff_density_max         1.821
_refine_diff_density_min         -2.602
_refine_diff_density_rms         0.170



loop_
_publcif_info_exptl_table_extra_item
sin_theta_over_lambda_max

loop_
_publcif_info_exptl_table_header_item
?

_publcif_funding_html            
;
;

####################################################################### 
# 
# 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_CD3-BPEE-DMF-14mon
_database_code_depnum_ccdc_archive 'CCDC 1978522'
loop_
_audit_author_name
_audit_author_address
'Wen-Hua Zhang'
;Soochow University
China
;

_audit_update_record             
;
2020-01-17 deposited with the CCDC.	2020-04-28 downloaded from the CCDC.
;
_publcif_datablock.id            {bd087a71-6753-4a32-91ac-449bc87ca752}

# publcif _publ_body_element loop end

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C69 H49 Cd3 N3 O14'
_chemical_formula_sum            'C69 H49 Cd3 N3 O14'
_chemical_formula_weight         1481.31

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                   16.754(2)
_cell_length_b                   16.894(2)
_cell_length_c                   18.001(3)
_cell_angle_alpha                66.663(4)
_cell_angle_beta                 77.370(4)
_cell_angle_gamma                62.283(3)
_cell_volume                     4138.0(10)
_cell_formula_units_Z            2
_cell_measurement_temperature    192(2)
_cell_measurement_reflns_used    9982
_cell_measurement_theta_min      2.28
_cell_measurement_theta_max      27.75

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.189
_exptl_crystal_F_000             1480
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    0.816
_shelx_estimated_absorpt_T_min   0.792
_shelx_estimated_absorpt_T_max   0.923
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.907
_exptl_absorpt_correction_T_max  0.922
_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      192(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            141382
_diffrn_reflns_av_unetI/netI     0.0931
_diffrn_reflns_av_R_equivalents  0.1168
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         2.199
_diffrn_reflns_theta_max         28.282
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             20523
_reflns_number_gt                12287
_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 ApexII'
_computing_cell_refinement       'Bruker ApexII'
_computing_data_reduction        'Bruker ApexII'
_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)+(0.0665P)²+25.1630P] 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         20523
_refine_ls_number_parameters     802
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1287
_refine_ls_R_factor_gt           0.0727
_refine_ls_wR_factor_ref         0.1977
_refine_ls_wR_factor_gt          0.1710
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_restrained_S_all      1.025
_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 1.48838(3) -1.22280(3) 0.90533(3) 0.03208(13) Uani 1 1 d . . . . .
Cd2 Cd 1.32887(3) -1.02563(3) 0.74953(3) 0.03653(14) Uani 1 1 d . . . . .
Cd3 Cd 1.20028(3) -0.83416(3) 0.56472(3) 0.03927(14) Uani 1 1 d . . . . .
O1 O 1.3574(3) -1.0767(3) 0.8841(3) 0.0382(10) Uani 1 1 d . . . . .
O2 O 1.4603(3) -1.0980(3) 0.9549(3) 0.0514(13) Uani 1 1 d . . . . .
O3 O 1.4522(3) -0.2821(3) 0.8313(3) 0.0329(10) Uani 1 1 d . . . . .
O4 O 1.3238(3) -0.1594(3) 0.7766(3) 0.0433(11) Uani 1 1 d . . . . .
O5 O 0.6278(3) -0.3723(3) 0.9475(3) 0.0521(13) Uani 1 1 d . . . . .
O6 O 0.6310(3) -0.2355(3) 0.8704(3) 0.0488(13) Uani 1 1 d . . . . .
O7 O 1.4896(3) -1.0938(3) 0.7420(3) 0.0455(12) Uani 1 1 d . . . . .
O8 O 1.1749(4) -0.9560(4) 0.7584(4) 0.0742(18) Uani 1 1 d . . . . .
H1W H 1.135780 -0.953527 0.795795 0.089 Uiso 1 1 d R U . . .
H2W H 1.151720 -0.946607 0.717685 0.089 Uiso 1 1 d R U . . .
O9 O 1.3154(3) -0.9867(3) 0.6113(3) 0.0379(10) Uani 1 1 d . . . . .
O10 O 1.2344(3) -0.9631(3) 0.5179(3) 0.0475(12) Uani 1 1 d . . . . .
O11 O 1.3497(3) -1.8981(3) 0.7190(3) 0.0400(11) Uani 1 1 d . . . . .
O12 O 1.2448(3) -1.7776(3) 0.6326(3) 0.0428(11) Uani 1 1 d . . . . .
O13 O 2.0612(3) -1.8242(4) 0.6099(4) 0.0650(17) Uani 1 1 d . . . . .
O14 O 2.0598(3) -1.6878(4) 0.5374(4) 0.0710(18) Uani 1 1 d . . . . .
N1 N 1.4268(3) -1.3071(4) 1.0195(3) 0.0388(13) Uani 1 1 d . . . . .
N2 N 1.2474(4) -1.7472(4) 1.4420(3) 0.0371(12) Uani 1 1 d . . . . .
N3 N 1.5614(4) -1.0002(4) 0.6625(4) 0.0448(14) Uani 1 1 d . . . . .
C1 C 1.3962(6) -1.2883(5) 1.0878(5) 0.056(2) Uani 1 1 d . . . . .
H1A H 1.398461 -1.235173 1.092239 0.067 Uiso 1 1 calc R U . . .
C2 C 1.3611(6) -1.3425(6) 1.1526(5) 0.063(2) Uani 1 1 d . . . . .
H2A H 1.338987 -1.325330 1.199841 0.076 Uiso 1 1 calc R U . . .
C3 C 1.3576(4) -1.4221(5) 1.1500(4) 0.0403(16) Uani 1 1 d . . . . .
C4 C 1.3885(4) -1.4409(5) 1.0776(4) 0.0409(16) Uani 1 1 d . . . . .
H4A H 1.385877 -1.492620 1.070864 0.049 Uiso 1 1 calc R U . . .
C5 C 1.4228(5) -1.3832(5) 1.0162(5) 0.0470(18) Uani 1 1 d . . . . .
H5A H 1.445299 -1.398247 0.968001 0.056 Uiso 1 1 calc R U . . .
C6 C 1.3223(5) -1.4818(5) 1.2195(4) 0.0445(17) Uani 1 1 d . . . . .
H6A H 1.288946 -1.455981 1.260701 0.053 Uiso 1 1 calc R U . . .
C7 C 1.3326(4) -1.5690(5) 1.2302(4) 0.0389(15) Uani 1 1 d . . . . .
H7A H 1.363330 -1.594059 1.188017 0.047 Uiso 1 1 calc R U . . .
C8 C 1.3004(4) -1.6292(5) 1.3017(4) 0.0369(15) Uani 1 1 d . . . . .
C9 C 1.2408(5) -1.5940(5) 1.3594(4) 0.0435(17) Uani 1 1 d . . . . .
H9A H 1.216815 -1.528296 1.351918 0.052 Uiso 1 1 calc R U . . .
C10 C 1.2161(5) -1.6548(5) 1.4281(5) 0.0456(17) Uani 1 1 d . . . . .
H10A H 1.174919 -1.629130 1.466878 0.055 Uiso 1 1 calc R U . . .
C11 C 1.3026(5) -1.7803(5) 1.3841(5) 0.0463(17) Uani 1 1 d . . . . .
H11A H 1.323293 -1.845582 1.391647 0.056 Uiso 1 1 calc R U . . .
C12 C 1.3304(5) -1.7252(5) 1.3153(5) 0.0460(17) Uani 1 1 d . . . . .
H12A H 1.370172 -1.752397 1.276723 0.055 Uiso 1 1 calc R U . . .
C13 C 1.3895(4) -1.0448(4) 0.9183(4) 0.0364(15) Uani 1 1 d . . . . .
C14 C 1.3390(4) -0.9438(4) 0.9145(4) 0.0356(14) Uani 1 1 d . . . . .
C15 C 1.3810(4) -0.8994(5) 0.9334(5) 0.0437(17) Uani 1 1 d . . . . .
H15A H 1.440441 -0.935481 0.952682 0.052 Uiso 1 1 calc R U . . .
C16 C 1.3375(4) -0.8048(5) 0.9244(5) 0.0422(17) Uani 1 1 d . . . . .
H16A H 1.367067 -0.776249 0.937791 0.051 Uiso 1 1 calc R U . . .
C17 C 1.2495(4) -0.7492(4) 0.8954(4) 0.0304(13) Uani 1 1 d . . . . .
C18 C 1.2072(4) -0.7948(4) 0.8800(4) 0.0377(15) Uani 1 1 d . . . . .
H18A H 1.146841 -0.759567 0.862958 0.045 Uiso 1 1 calc R U . . .
C19 C 1.2513(4) -0.8907(5) 0.8890(4) 0.0402(16) Uani 1 1 d . . . . .
H19A H 1.221081 -0.919990 0.877690 0.048 Uiso 1 1 calc R U . . .
C20 C 1.3767(4) -0.2473(4) 0.8028(4) 0.0318(13) Uani 1 1 d . . . . .
C21 C 1.3403(4) -0.3140(4) 0.8023(4) 0.0327(14) Uani 1 1 d . . . . .
C22 C 1.3839(4) -0.4115(4) 0.8400(4) 0.0373(15) Uani 1 1 d . . . . .
H22A H 1.442573 -0.438549 0.859422 0.045 Uiso 1 1 calc R U . . .
C23 C 1.3431(4) -0.4697(4) 0.8497(4) 0.0388(15) Uani 1 1 d . . . . .
H23A H 1.374423 -0.536359 0.875742 0.047 Uiso 1 1 calc R U . . .
C24 C 1.2578(4) -0.4337(4) 0.8225(4) 0.0355(14) Uani 1 1 d . . . . .
C25 C 1.2180(4) -0.3350(5) 0.7772(5) 0.0447(17) Uani 1 1 d . . . . .
H25A H 1.162051 -0.308388 0.752965 0.054 Uiso 1 1 calc R U . . .
C26 C 1.2587(5) -0.2770(5) 0.7678(4) 0.0416(16) Uani 1 1 d . . . . .
H26A H 1.230645 -0.211158 0.737448 0.050 Uiso 1 1 calc R U . . .
C27 C 0.6696(4) -0.3239(4) 0.9078(4) 0.0298(13) Uani 1 1 d . . . . .
C28 C 0.7727(4) -0.3713(4) 0.9013(4) 0.0316(13) Uani 1 1 d . . . . .
C29 C 0.8205(4) -0.4642(5) 0.9469(4) 0.0430(17) Uani 1 1 d . . . . .
H29A H 0.788782 -0.499534 0.983334 0.052 Uiso 1 1 calc R U . . .
C30 C 0.9132(4) -0.5075(5) 0.9413(4) 0.0449(17) Uani 1 1 d . . . . .
H30A H 0.944496 -0.571778 0.974393 0.054 Uiso 1 1 calc R U . . .
C31 C 0.9612(4) -0.4583(4) 0.8879(4) 0.0308(13) Uani 1 1 d . . . . .
C32 C 0.9136(4) -0.3629(5) 0.8416(5) 0.0472(18) Uani 1 1 d . . . . .
H32A H 0.945350 -0.327595 0.805059 0.057 Uiso 1 1 calc R U . . .
C33 C 0.8214(4) -0.3203(4) 0.8490(5) 0.0449(18) Uani 1 1 d . . . . .
H33A H 0.789850 -0.255166 0.818081 0.054 Uiso 1 1 calc R U . . .
C34 C 1.2019(4) -0.6454(4) 0.8816(4) 0.0332(14) Uani 1 1 d . . . . .
C35 C 1.2505(4) -0.5898(4) 0.8560(4) 0.0344(14) Uani 1 1 d . . . . .
H35A H 1.314255 -0.618908 0.848146 0.041 Uiso 1 1 calc R U . . .
C36 C 1.2062(4) -0.4917(5) 0.8418(4) 0.0351(14) Uani 1 1 d . . . . .
C37 C 1.1117(4) -0.4516(4) 0.8530(4) 0.0357(15) Uani 1 1 d . . . . .
H37A H 1.080782 -0.385145 0.843390 0.043 Uiso 1 1 calc R U . . .
C38 C 1.0619(4) -0.5043(4) 0.8772(4) 0.0314(13) Uani 1 1 d . . . . .
C39 C 1.1088(4) -0.6018(4) 0.8916(4) 0.0325(14) Uani 1 1 d . . . . .
H39A H 1.075864 -0.639507 0.908721 0.039 Uiso 1 1 calc R U . . .
C40 C 1.5435(4) -1.0597(5) 0.7315(5) 0.0457(17) Uani 1 1 d . . . . .
H40A H 1.575560 -1.077400 0.777149 0.055 Uiso 1 1 calc R U . . .
C41 C 1.5127(6) -0.9647(7) 0.5901(5) 0.063(2) Uani 1 1 d . . . . .
H41A H 1.535024 -0.922127 0.545687 0.095 Uiso 1 1 calc R U . . .
H41B H 1.522024 -1.018225 0.575081 0.095 Uiso 1 1 calc R U . . .
H41C H 1.448140 -0.929671 0.600828 0.095 Uiso 1 1 calc R U . . .
C42 C 1.6322(6) -0.9702(6) 0.6571(6) 0.065(2) Uani 1 1 d . . . . .
H42A H 1.635963 -0.926728 0.602158 0.098 Uiso 1 1 calc R U . . .
H42B H 1.617805 -0.937567 0.695987 0.098 Uiso 1 1 calc R U . . .
H42C H 1.690226 -1.026056 0.669423 0.098 Uiso 1 1 calc R U . . .
C43 C 1.2945(4) -1.0181(4) 0.5683(4) 0.0318(14) Uani 1 1 d . . . . .
C44 C 1.3448(4) -1.1211(4) 0.5757(4) 0.0291(13) Uani 1 1 d . . . . .
C45 C 1.4272(4) -1.1772(4) 0.6130(4) 0.0348(14) Uani 1 1 d . . . . .
H45A H 1.452199 -1.149939 0.633416 0.042 Uiso 1 1 calc R U . . .
C46 C 1.4728(4) -1.2720(4) 0.6204(4) 0.0348(14) Uani 1 1 d . . . . .
H46A H 1.528929 -1.309196 0.646100 0.042 Uiso 1 1 calc R U . . .
C47 C 1.4381(4) -1.3144(4) 0.5910(4) 0.0305(13) Uani 1 1 d . . . . .
C48 C 1.3558(4) -1.2585(4) 0.5543(4) 0.0397(15) Uani 1 1 d . . . . .
H48A H 1.330466 -1.286128 0.534647 0.048 Uiso 1 1 calc R U . . .
C49 C 1.3095(4) -1.1623(4) 0.5459(4) 0.0374(15) Uani 1 1 d . . . . .
H49A H 1.253673 -1.124733 0.519664 0.045 Uiso 1 1 calc R U . . .
C50 C 1.3110(4) -1.8125(4) 0.6754(4) 0.0318(14) Uani 1 1 d . . . . .
C51 C 1.3488(4) -1.7467(4) 0.6736(4) 0.0325(14) Uani 1 1 d . . . . .
C52 C 1.4272(4) -1.7829(4) 0.7140(4) 0.0395(15) Uani 1 1 d . . . . .
H52A H 1.452094 -1.847440 0.748534 0.047 Uiso 1 1 calc R U . . .
C53 C 1.4688(4) -1.7252(5) 0.7040(4) 0.0423(16) Uani 1 1 d . . . . .
H53A H 1.522861 -1.751352 0.731032 0.051 Uiso 1 1 calc R U . . .
C54 C 1.4338(4) -1.6306(4) 0.6559(4) 0.0328(14) Uani 1 1 d . . . . .
C55 C 1.3512(4) -1.5934(5) 0.6216(5) 0.0456(18) Uani 1 1 d . . . . .
H55A H 1.323197 -1.527516 0.591172 0.055 Uiso 1 1 calc R U . . .
C56 C 1.3096(4) -1.6509(4) 0.6312(4) 0.0405(16) Uani 1 1 d . . . . .
H56A H 1.252831 -1.623761 0.608150 0.049 Uiso 1 1 calc R U . . .
C57 C 2.0202(4) -1.7369(5) 0.5783(4) 0.0424(16) Uani 1 1 d . . . . .
C58 C 1.9177(4) -1.6907(5) 0.5873(4) 0.0396(16) Uani 1 1 d . . . . .
C59 C 1.8720(4) -1.7423(6) 0.6364(5) 0.054(2) Uani 1 1 d . . . . .
H59A H 1.904991 -1.807701 0.665678 0.065 Uiso 1 1 calc R U . . .
C60 C 1.7776(4) -1.7018(5) 0.6453(5) 0.0417(16) Uani 1 1 d . . . . .
H60A H 1.747189 -1.739194 0.680731 0.050 Uiso 1 1 calc R U . . .
C61 C 1.7284(4) -1.6056(4) 0.6012(4) 0.0350(14) Uani 1 1 d . . . . .
C62 C 1.7765(4) -1.5539(5) 0.5520(4) 0.0389(15) Uani 1 1 d . . . . .
H62A H 1.744423 -1.488509 0.522010 0.047 Uiso 1 1 calc R U . . .
C63 C 1.8707(4) -1.5950(5) 0.5452(4) 0.0411(16) Uani 1 1 d . . . . .
H63A H 1.902063 -1.557758 0.511979 0.049 Uiso 1 1 calc R U . . .
C64 C 1.4867(4) -1.4176(4) 0.6028(4) 0.0309(13) Uani 1 1 d . . . . .
C65 C 1.4380(4) -1.4737(4) 0.6241(4) 0.0320(14) Uani 1 1 d . . . . .
H65A H 1.373963 -1.444995 0.629564 0.038 Uiso 1 1 calc R U . . .
C66 C 1.4841(4) -1.5714(4) 0.6370(4) 0.0310(14) Uani 1 1 d . . . . .
C67 C 1.5770(4) -1.6129(4) 0.6286(4) 0.0356(14) Uani 1 1 d . . . . .
H67A H 1.607651 -1.679004 0.636658 0.043 Uiso 1 1 calc R U . . .
C68 C 1.6275(4) -1.5588(4) 0.6083(4) 0.0317(13) Uani 1 1 d . . . . .
C69 C 1.5798(4) -1.4618(4) 0.5956(4) 0.0340(14) Uani 1 1 d . . . . .
H69A H 1.612665 -1.424336 0.581250 0.041 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 O3 2.262(4) 1_545 ?
Cd1 O6 2.264(4) 1_645 ?
Cd1 N1 2.332(6) . ?
Cd1 O1 2.374(4) . ?
Cd1 O2 2.418(5) . ?
Cd1 O5 2.485(5) 1_645 ?
Cd1 C27 2.705(5) 1_645 ?
Cd1 C13 2.756(6) . ?
Cd2 O4 2.154(4) 1_545 ?
Cd2 O11 2.178(4) 1_565 ?
Cd2 O8 2.282(5) . ?
Cd2 O1 2.304(5) . ?
Cd2 O9 2.342(5) . ?
Cd2 O7 2.382(4) . ?
Cd3 O12 2.225(5) 1_565 ?
Cd3 O13 2.244(5) 1_465 ?
Cd3 N2 2.325(5) 1_564 ?
Cd3 O9 2.332(4) . ?
Cd3 O10 2.423(5) . ?
Cd3 O14 2.454(5) 1_465 ?
Cd3 C57 2.692(6) 1_465 ?
Cd3 C43 2.735(6) . ?
O1 C13 1.278(8) . ?
O2 C13 1.237(8) . ?
O3 C20 1.250(7) . ?
O4 C20 1.271(7) . ?
O5 C27 1.233(7) . ?
O6 C27 1.263(7) . ?
O7 C40 1.228(8) . ?
O8 H1W 0.8300 . ?
O8 H2W 0.8301 . ?
O9 C43 1.274(8) . ?
O10 C43 1.250(7) . ?
O11 C50 1.257(7) . ?
O12 C50 1.255(8) . ?
O13 C57 1.239(9) . ?
O14 C57 1.218(9) . ?
N1 C1 1.325(9) . ?
N1 C5 1.343(9) . ?
N2 C10 1.328(8) . ?
N2 C11 1.346(9) . ?
N3 C40 1.331(9) . ?
N3 C41 1.454(10) . ?
N3 C42 1.465(9) . ?
C1 C2 1.379(11) . ?
C1 H1A 0.9500 . ?
C2 C3 1.392(10) . ?
C2 H2A 0.9500 . ?
C3 C4 1.395(10) . ?
C3 C6 1.470(9) . ?
C4 C5 1.376(10) . ?
C4 H4A 0.9500 . ?
C5 H5A 0.9500 . ?
C6 C7 1.337(10) . ?
C6 H6A 0.9500 . ?
C7 C8 1.466(9) . ?
C7 H7A 0.9500 . ?
C8 C9 1.383(9) . ?
C8 C12 1.387(9) . ?
C9 C10 1.385(10) . ?
C9 H9A 0.9500 . ?
C10 H10A 0.9500 . ?
C11 C12 1.362(10) . ?
C11 H11A 0.9500 . ?
C12 H12A 0.9500 . ?
C13 C14 1.490(8) . ?
C14 C19 1.384(9) . ?
C14 C15 1.405(9) . ?
C15 C16 1.369(9) . ?
C15 H15A 0.9500 . ?
C16 C17 1.410(8) . ?
C16 H16A 0.9500 . ?
C17 C18 1.392(8) . ?
C17 C34 1.488(8) . ?
C18 C19 1.388(8) . ?
C18 H18A 0.9500 . ?
C19 H19A 0.9500 . ?
C20 C21 1.516(8) . ?
C21 C26 1.382(9) . ?
C21 C22 1.385(8) . ?
C22 C23 1.379(9) . ?
C22 H22A 0.9500 . ?
C23 C24 1.383(8) . ?
C23 H23A 0.9500 . ?
C24 C25 1.420(9) . ?
C24 C36 1.488(8) . ?
C25 C26 1.376(9) . ?
C25 H25A 0.9500 . ?
C26 H26A 0.9500 . ?
C27 C28 1.529(7) . ?
C28 C29 1.369(9) . ?
C28 C33 1.403(8) . ?
C29 C30 1.375(9) . ?
C29 H29A 0.9500 . ?
C30 C31 1.383(9) . ?
C30 H30A 0.9500 . ?
C31 C32 1.400(9) . ?
C31 C38 1.498(8) . ?
C32 C33 1.369(9) . ?
C32 H32A 0.9500 . ?
C33 H33A 0.9500 . ?
C34 C39 1.387(8) . ?
C34 C35 1.400(8) . ?
C35 C36 1.402(8) . ?
C35 H35A 0.9500 . ?
C36 C37 1.406(8) . ?
C37 C38 1.381(8) . ?
C37 H37A 0.9500 . ?
C38 C39 1.394(8) . ?
C39 H39A 0.9500 . ?
C40 H40A 0.9500 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 C44 1.502(8) . ?
C44 C45 1.392(8) . ?
C44 C49 1.393(9) . ?
C45 C46 1.380(8) . ?
C45 H45A 0.9500 . ?
C46 C47 1.399(8) . ?
C46 H46A 0.9500 . ?
C47 C48 1.387(9) . ?
C47 C64 1.487(8) . ?
C48 C49 1.397(9) . ?
C48 H48A 0.9500 . ?
C49 H49A 0.9500 . ?
C50 C51 1.501(8) . ?
C51 C56 1.373(8) . ?
C51 C52 1.396(9) . ?
C52 C53 1.379(9) . ?
C52 H52A 0.9500 . ?
C53 C54 1.380(9) . ?
C53 H53A 0.9500 . ?
C54 C55 1.397(9) . ?
C54 C66 1.488(7) . ?
C55 C56 1.380(8) . ?
C55 H55A 0.9500 . ?
C56 H56A 0.9500 . ?
C57 C58 1.522(8) . ?
C58 C59 1.356(10) . ?
C58 C63 1.384(10) . ?
C59 C60 1.403(9) . ?
C59 H59A 0.9500 . ?
C60 C61 1.404(9) . ?
C60 H60A 0.9500 . ?
C61 C62 1.389(9) . ?
C61 C68 1.497(8) . ?
C62 C63 1.396(9) . ?
C62 H62A 0.9500 . ?
C63 H63A 0.9500 . ?
C64 C69 1.382(8) . ?
C64 C65 1.416(8) . ?
C65 C66 1.402(8) . ?
C65 H65A 0.9500 . ?
C66 C67 1.379(8) . ?
C67 C68 1.415(8) . ?
C67 H67A 0.9500 . ?
C68 C69 1.394(8) . ?
C69 H69A 0.9500 . ?

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 O6 109.35(17) 1_545 1_645 ?
O3 Cd1 N1 88.29(18) 1_545 . ?
O6 Cd1 N1 132.05(18) 1_645 . ?
O3 Cd1 O1 98.23(15) 1_545 . ?
O6 Cd1 O1 124.60(16) 1_645 . ?
N1 Cd1 O1 94.58(16) . . ?
O3 Cd1 O2 152.15(15) 1_545 . ?
O6 Cd1 O2 88.10(17) 1_645 . ?
N1 Cd1 O2 95.93(19) . . ?
O1 Cd1 O2 54.05(15) . . ?
O3 Cd1 O5 90.23(17) 1_545 1_645 ?
O6 Cd1 O5 54.75(16) 1_645 1_645 ?
N1 Cd1 O5 82.02(17) . 1_645 ?
O1 Cd1 O5 170.81(17) . 1_645 ?
O2 Cd1 O5 117.61(17) . 1_645 ?
O3 Cd1 C27 100.63(16) 1_545 1_645 ?
O6 Cd1 C27 27.68(17) 1_645 1_645 ?
N1 Cd1 C27 107.17(18) . 1_645 ?
O1 Cd1 C27 151.45(17) . 1_645 ?
O2 Cd1 C27 104.32(17) . 1_645 ?
O5 Cd1 C27 27.07(17) 1_645 1_645 ?
O3 Cd1 C13 125.49(18) 1_545 . ?
O6 Cd1 C13 105.47(17) 1_645 . ?
N1 Cd1 C13 98.23(18) . . ?
O1 Cd1 C13 27.58(17) . . ?
O2 Cd1 C13 26.66(17) . . ?
O5 Cd1 C13 144.3(2) 1_645 . ?
C27 Cd1 C13 127.72(18) 1_645 . ?
O4 Cd2 O11 173.72(17) 1_545 1_565 ?
O4 Cd2 O8 88.74(19) 1_545 . ?
O11 Cd2 O8 97.44(19) 1_565 . ?
O4 Cd2 O1 86.64(17) 1_545 . ?
O11 Cd2 O1 93.44(16) 1_565 . ?
O8 Cd2 O1 99.2(2) . . ?
O4 Cd2 O9 91.03(17) 1_545 . ?
O11 Cd2 O9 88.24(16) 1_565 . ?
O8 Cd2 O9 86.5(2) . . ?
O1 Cd2 O9 173.76(15) . . ?
O4 Cd2 O7 93.21(16) 1_545 . ?
O11 Cd2 O7 80.64(16) 1_565 . ?
O8 Cd2 O7 177.75(19) . . ?
O1 Cd2 O7 79.81(17) . . ?
O9 Cd2 O7 94.55(17) . . ?
O12 Cd3 O13 109.4(2) 1_565 1_465 ?
O12 Cd3 N2 91.36(18) 1_565 1_564 ?
O13 Cd3 N2 129.6(2) 1_465 1_564 ?
O12 Cd3 O9 93.45(16) 1_565 . ?
O13 Cd3 O9 114.40(18) 1_465 . ?
N2 Cd3 O9 109.25(17) 1_564 . ?
O12 Cd3 O10 147.50(16) 1_565 . ?
O13 Cd3 O10 92.18(19) 1_465 . ?
N2 Cd3 O10 93.05(18) 1_564 . ?
O9 Cd3 O10 54.82(15) . . ?
O12 Cd3 O14 88.8(2) 1_565 1_465 ?
O13 Cd3 O14 54.04(18) 1_465 1_465 ?
N2 Cd3 O14 82.34(18) 1_564 1_465 ?
O9 Cd3 O14 168.11(17) . 1_465 ?
O10 Cd3 O14 123.73(19) . 1_465 ?
O12 Cd3 C57 99.9(2) 1_565 1_465 ?
O13 Cd3 C57 27.2(2) 1_465 1_465 ?
N2 Cd3 C57 106.4(2) 1_564 1_465 ?
O9 Cd3 C57 141.5(2) . 1_465 ?
O10 Cd3 C57 109.6(2) . 1_465 ?
O14 Cd3 C57 26.9(2) 1_465 1_465 ?
O12 Cd3 C43 121.06(18) 1_565 . ?
O13 Cd3 C43 103.25(18) 1_465 . ?
N2 Cd3 C43 103.81(18) 1_564 . ?
O9 Cd3 C43 27.70(17) . . ?
O10 Cd3 C43 27.19(17) . . ?
O14 Cd3 C43 148.9(2) 1_465 . ?
C57 Cd3 C43 127.7(2) 1_465 . ?
C13 O1 Cd2 128.7(4) . . ?
C13 O1 Cd1 93.1(4) . . ?
Cd2 O1 Cd1 104.58(17) . . ?
C13 O2 Cd1 92.1(4) . . ?
C20 O3 Cd1 124.8(4) . 1_565 ?
C20 O4 Cd2 137.3(4) . 1_565 ?
C27 O5 Cd1 86.4(4) . 1_465 ?
C27 O6 Cd1 95.9(4) . 1_465 ?
C40 O7 Cd2 131.8(4) . . ?
Cd2 O8 H1W 135.6 . . ?
Cd2 O8 H2W 112.9 . . ?
H1W O8 H2W 107.7 . . ?
C43 O9 Cd3 94.0(3) . . ?
C43 O9 Cd2 136.3(4) . . ?
Cd3 O9 Cd2 108.01(18) . . ?
C43 O10 Cd3 90.5(4) . . ?
C50 O11 Cd2 135.2(4) . 1_545 ?
C50 O12 Cd3 133.5(4) . 1_545 ?
C57 O13 Cd3 97.0(4) . 1_645 ?
C57 O14 Cd3 87.5(4) . 1_645 ?
C1 N1 C5 116.6(6) . . ?
C1 N1 Cd1 126.7(5) . . ?
C5 N1 Cd1 116.7(4) . . ?
C10 N2 C11 116.9(6) . . ?
C10 N2 Cd3 115.9(4) . 1_546 ?
C11 N2 Cd3 127.3(4) . 1_546 ?
C40 N3 C41 121.2(6) . . ?
C40 N3 C42 120.7(7) . . ?
C41 N3 C42 118.1(7) . . ?
N1 C1 C2 122.7(7) . . ?
N1 C1 H1A 118.7 . . ?
C2 C1 H1A 118.7 . . ?
C1 C2 C3 121.1(7) . . ?
C1 C2 H2A 119.4 . . ?
C3 C2 H2A 119.4 . . ?
C2 C3 C4 116.0(6) . . ?
C2 C3 C6 121.6(7) . . ?
C4 C3 C6 122.3(6) . . ?
C5 C4 C3 118.8(6) . . ?
C5 C4 H4A 120.6 . . ?
C3 C4 H4A 120.6 . . ?
N1 C5 C4 124.7(7) . . ?
N1 C5 H5A 117.7 . . ?
C4 C5 H5A 117.7 . . ?
C7 C6 C3 126.3(7) . . ?
C7 C6 H6A 116.8 . . ?
C3 C6 H6A 116.8 . . ?
C6 C7 C8 125.5(6) . . ?
C6 C7 H7A 117.3 . . ?
C8 C7 H7A 117.3 . . ?
C9 C8 C12 116.9(6) . . ?
C9 C8 C7 122.0(6) . . ?
C12 C8 C7 121.1(6) . . ?
C8 C9 C10 119.9(6) . . ?
C8 C9 H9A 120.0 . . ?
C10 C9 H9A 120.0 . . ?
N2 C10 C9 122.9(6) . . ?
N2 C10 H10A 118.6 . . ?
C9 C10 H10A 118.6 . . ?
N2 C11 C12 123.6(6) . . ?
N2 C11 H11A 118.2 . . ?
C12 C11 H11A 118.2 . . ?
C11 C12 C8 119.7(6) . . ?
C11 C12 H12A 120.1 . . ?
C8 C12 H12A 120.1 . . ?
O2 C13 O1 119.9(6) . . ?
O2 C13 C14 121.3(6) . . ?
O1 C13 C14 118.8(6) . . ?
O2 C13 Cd1 61.3(3) . . ?
O1 C13 Cd1 59.3(3) . . ?
C14 C13 Cd1 172.9(5) . . ?
C19 C14 C15 118.6(6) . . ?
C19 C14 C13 120.9(6) . . ?
C15 C14 C13 120.5(6) . . ?
C16 C15 C14 120.9(6) . . ?
C16 C15 H15A 119.5 . . ?
C14 C15 H15A 119.5 . . ?
C15 C16 C17 120.9(6) . . ?
C15 C16 H16A 119.6 . . ?
C17 C16 H16A 119.6 . . ?
C18 C17 C16 117.7(5) . . ?
C18 C17 C34 120.1(5) . . ?
C16 C17 C34 122.2(5) . . ?
C19 C18 C17 121.4(6) . . ?
C19 C18 H18A 119.3 . . ?
C17 C18 H18A 119.3 . . ?
C14 C19 C18 120.5(6) . . ?
C14 C19 H19A 119.8 . . ?
C18 C19 H19A 119.8 . . ?
O3 C20 O4 126.2(6) . . ?
O3 C20 C21 118.7(5) . . ?
O4 C20 C21 115.0(5) . . ?
C26 C21 C22 118.7(6) . . ?
C26 C21 C20 119.6(5) . . ?
C22 C21 C20 121.5(5) . . ?
C23 C22 C21 120.7(6) . . ?
C23 C22 H22A 119.7 . . ?
C21 C22 H22A 119.7 . . ?
C22 C23 C24 121.8(6) . . ?
C22 C23 H23A 119.1 . . ?
C24 C23 H23A 119.1 . . ?
C23 C24 C25 116.5(6) . . ?
C23 C24 C36 123.4(6) . . ?
C25 C24 C36 120.1(5) . . ?
C26 C25 C24 121.3(6) . . ?
C26 C25 H25A 119.3 . . ?
C24 C25 H25A 119.3 . . ?
C25 C26 C21 120.5(6) . . ?
C25 C26 H26A 119.8 . . ?
C21 C26 H26A 119.8 . . ?
O5 C27 O6 122.9(5) . . ?
O5 C27 C28 119.8(6) . . ?
O6 C27 C28 117.3(5) . . ?
O5 C27 Cd1 66.5(3) . 1_465 ?
O6 C27 Cd1 56.4(3) . 1_465 ?
C28 C27 Cd1 173.5(4) . 1_465 ?
C29 C28 C33 117.9(5) . . ?
C29 C28 C27 121.3(6) . . ?
C33 C28 C27 120.9(5) . . ?
C28 C29 C30 121.7(6) . . ?
C28 C29 H29A 119.1 . . ?
C30 C29 H29A 119.1 . . ?
C29 C30 C31 120.5(6) . . ?
C29 C30 H30A 119.8 . . ?
C31 C30 H30A 119.8 . . ?
C30 C31 C32 118.6(5) . . ?
C30 C31 C38 122.1(5) . . ?
C32 C31 C38 119.2(5) . . ?
C33 C32 C31 120.1(6) . . ?
C33 C32 H32A 119.9 . . ?
C31 C32 H32A 119.9 . . ?
C32 C33 C28 121.1(6) . . ?
C32 C33 H33A 119.4 . . ?
C28 C33 H33A 119.4 . . ?
C39 C34 C35 119.0(5) . . ?
C39 C34 C17 120.6(5) . . ?
C35 C34 C17 120.3(5) . . ?
C34 C35 C36 120.8(5) . . ?
C34 C35 H35A 119.6 . . ?
C36 C35 H35A 119.6 . . ?
C35 C36 C37 117.6(6) . . ?
C35 C36 C24 121.2(5) . . ?
C37 C36 C24 121.0(6) . . ?
C38 C37 C36 123.0(6) . . ?
C38 C37 H37A 118.5 . . ?
C36 C37 H37A 118.5 . . ?
C37 C38 C39 117.5(5) . . ?
C37 C38 C31 121.1(5) . . ?
C39 C38 C31 121.4(5) . . ?
C34 C39 C38 122.1(5) . . ?
C34 C39 H39A 118.9 . . ?
C38 C39 H39A 118.9 . . ?
O7 C40 N3 126.5(8) . . ?
O7 C40 H40A 116.7 . . ?
N3 C40 H40A 116.7 . . ?
N3 C41 H41A 109.5 . . ?
N3 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
N3 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
N3 C42 H42A 109.5 . . ?
N3 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
N3 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
O10 C43 O9 120.4(6) . . ?
O10 C43 C44 119.8(6) . . ?
O9 C43 C44 119.8(5) . . ?
O10 C43 Cd3 62.3(3) . . ?
O9 C43 Cd3 58.3(3) . . ?
C44 C43 Cd3 176.5(4) . . ?
C45 C44 C49 118.9(5) . . ?
C45 C44 C43 120.6(5) . . ?
C49 C44 C43 120.5(5) . . ?
C46 C45 C44 120.4(6) . . ?
C46 C45 H45A 119.8 . . ?
C44 C45 H45A 119.8 . . ?
C45 C46 C47 121.3(6) . . ?
C45 C46 H46A 119.3 . . ?
C47 C46 H46A 119.3 . . ?
C48 C47 C46 118.1(6) . . ?
C48 C47 C64 121.6(5) . . ?
C46 C47 C64 120.2(5) . . ?
C47 C48 C49 121.0(6) . . ?
C47 C48 H48A 119.5 . . ?
C49 C48 H48A 119.5 . . ?
C44 C49 C48 120.2(6) . . ?
C44 C49 H49A 119.9 . . ?
C48 C49 H49A 119.9 . . ?
O12 C50 O11 125.9(5) . . ?
O12 C50 C51 117.4(5) . . ?
O11 C50 C51 116.6(6) . . ?
C56 C51 C52 118.2(6) . . ?
C56 C51 C50 121.8(6) . . ?
C52 C51 C50 120.0(5) . . ?
C53 C52 C51 120.2(6) . . ?
C53 C52 H52A 119.9 . . ?
C51 C52 H52A 119.9 . . ?
C52 C53 C54 121.7(6) . . ?
C52 C53 H53A 119.1 . . ?
C54 C53 H53A 119.1 . . ?
C53 C54 C55 117.3(5) . . ?
C53 C54 C66 121.7(6) . . ?
C55 C54 C66 120.8(5) . . ?
C56 C55 C54 121.0(6) . . ?
C56 C55 H55A 119.5 . . ?
C54 C55 H55A 119.5 . . ?
C51 C56 C55 121.1(6) . . ?
C51 C56 H56A 119.5 . . ?
C55 C56 H56A 119.5 . . ?
O14 C57 O13 121.4(6) . . ?
O14 C57 C58 119.3(7) . . ?
O13 C57 C58 119.2(6) . . ?
O14 C57 Cd3 65.6(4) . 1_645 ?
O13 C57 Cd3 55.8(3) . 1_645 ?
C58 C57 Cd3 174.5(5) . 1_645 ?
C59 C58 C63 119.7(6) . . ?
C59 C58 C57 120.7(6) . . ?
C63 C58 C57 119.6(6) . . ?
C58 C59 C60 122.0(7) . . ?
C58 C59 H59A 119.0 . . ?
C60 C59 H59A 119.0 . . ?
C59 C60 C61 119.3(7) . . ?
C59 C60 H60A 120.3 . . ?
C61 C60 H60A 120.3 . . ?
C62 C61 C60 117.8(6) . . ?
C62 C61 C68 120.7(6) . . ?
C60 C61 C68 121.5(6) . . ?
C61 C62 C63 122.0(6) . . ?
C61 C62 H62A 119.0 . . ?
C63 C62 H62A 119.0 . . ?
C58 C63 C62 119.2(6) . . ?
C58 C63 H63A 120.4 . . ?
C62 C63 H63A 120.4 . . ?
C69 C64 C65 118.4(5) . . ?
C69 C64 C47 121.5(5) . . ?
C65 C64 C47 120.1(5) . . ?
C66 C65 C64 120.0(5) . . ?
C66 C65 H65A 120.0 . . ?
C64 C65 H65A 120.0 . . ?
C67 C66 C65 120.0(5) . . ?
C67 C66 C54 119.2(5) . . ?
C65 C66 C54 120.8(5) . . ?
C66 C67 C68 121.2(5) . . ?
C66 C67 H67A 119.4 . . ?
C68 C67 H67A 119.4 . . ?
C69 C68 C67 117.6(5) . . ?
C69 C68 C61 122.1(5) . . ?
C67 C68 C61 120.4(5) . . ?
C64 C69 C68 122.8(5) . . ?
C64 C69 H69A 118.6 . . ?
C68 C69 H69A 118.6 . . ?

_refine_diff_density_max         3.262
_refine_diff_density_min         -1.627
_refine_diff_density_rms         0.131



loop_
_publcif_info_exptl_table_extra_item
sin_theta_over_lambda_max

loop_
_publcif_info_exptl_table_header_item
?

_publcif_funding_html            
;
;


####################################################################### 
# 
# 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_CD3-120S
_database_code_depnum_ccdc_archive 'CCDC 1978520'
loop_
_audit_author_name
_audit_author_address
'Wen-Hua Zhang'
;Soochow University
China
;

_audit_update_record             
;
2020-01-17 deposited with the CCDC.	2020-04-28 downloaded from the CCDC.
;
_publcif_datablock.id            {900f3e82-8494-4516-b57b-0d8cd0e43131}

# publcif _publ_body_element loop end

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C83.50 H62.10 Cd3 N5.10 O13.50'
_chemical_formula_weight         1690.08

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                   16.377(3)
_cell_length_b                   17.024(4)
_cell_length_c                   20.123(4)
_cell_angle_alpha                90.241(5)
_cell_angle_beta                 110.656(5)
_cell_angle_gamma                117.102(4)
_cell_volume                     4580.8(17)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    692
_cell_measurement_theta_min      2.91
_cell_measurement_theta_max      24.71

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.225
_exptl_crystal_F_000             1702
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.150
_exptl_absorpt_coefficient_mu    0.746
_shelx_estimated_absorpt_T_min   0.836
_shelx_estimated_absorpt_T_max   0.896
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.836
_exptl_absorpt_correction_T_max  0.894
_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      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_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_decay_%        0
_diffrn_reflns_number            100338
_diffrn_reflns_av_unetI/netI     0.0563
_diffrn_reflns_av_R_equivalents  0.0700
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         2.207
_diffrn_reflns_theta_max         25.681
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             17387
_reflns_number_gt                12520
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0284P)²+149.5692P] 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         17387
_refine_ls_number_parameters     931
_refine_ls_number_restraints     204
_refine_ls_R_factor_all          0.1627
_refine_ls_R_factor_gt           0.1305
_refine_ls_wR_factor_ref         0.2999
_refine_ls_wR_factor_gt          0.2806
_refine_ls_goodness_of_fit_ref   1.127
_refine_ls_restrained_S_all      1.122
_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 0.17958(6) 0.38237(6) 0.55602(6) 0.0336(2) Uani 1 1 d . . . . .
Cd2 Cd 0.27571(7) 0.29291(7) 0.73828(6) 0.0334(2) Uani 1 1 d . . . . .
Cd3 Cd 0.36133(7) 0.20051(7) 0.91942(6) 0.0442(3) Uani 1 1 d . . . . .
O1 O 0.0823(6) 0.3392(7) 0.6165(6) 0.0488(16) Uani 1 1 d . . . . .
O2 O 0.1121(6) 0.2479(7) 0.6901(6) 0.0488(16) Uani 1 1 d . . . . .
O3 O -0.8017(8) 0.2668(7) 0.5098(5) 0.051(3) Uani 1 1 d . . . . .
O4 O -0.7120(6) 0.3296(6) 0.6260(5) 0.034(2) Uani 1 1 d . . . . .
O5 O -0.6978(7) -0.4874(6) 0.5425(6) 0.0477(15) Uani 1 1 d . . . . .
O6 O -0.7901(7) -0.4727(6) 0.5914(6) 0.0477(15) Uani 1 1 d . . . . .
O7 O 0.4362(7) 0.3234(8) 0.7875(6) 0.061(3) Uani 1 1 d . . . . .
O8 O 0.4557(8) 0.2268(7) 0.8561(6) 0.052(3) Uani 1 1 d . . . . .
O9 O 1.3363(10) 1.0586(8) 0.9288(10) 0.090(5) Uani 1 1 d . . . . .
O10 O 1.2003(13) 1.0441(9) 0.8433(11) 0.111(6) Uani 1 1 d . . . . .
O11 O 1.2687(7) 0.2673(7) 0.8508(5) 0.045(2) Uani 1 1 d . . . . .
O12 O 1.3812(12) 0.3497(12) 0.9588(7) 0.108(6) Uani 1 1 d . . . . .
N1 N 0.0558(7) 0.3595(7) 0.4469(7) 0.041(3) Uani 1 1 d . . . . .
N2 N -0.4881(8) 0.2557(8) 0.0242(7) 0.045(3) Uani 1 1 d . . . . .
C1 C 0.0065(11) 0.4038(11) 0.4357(9) 0.055(4) Uani 1 1 d . . . . .
H1A H 0.023931 0.446572 0.474288 0.066 Uiso 1 1 calc R U . . .
C2 C -0.0685(10) 0.3925(12) 0.3721(10) 0.058(4) Uani 1 1 d . . . . .
H2A H -0.097700 0.429131 0.366554 0.070 Uiso 1 1 calc R U . . .
C3 C -0.0997(12) 0.3246(12) 0.3161(9) 0.060(4) Uani 1 1 d . . . . .
C4 C -0.0518(14) 0.2749(15) 0.3256(10) 0.075(6) Uani 1 1 d . . . . .
H4A H -0.069442 0.230595 0.288081 0.090 Uiso 1 1 calc R U . . .
C5 C 0.0213(14) 0.2914(13) 0.3905(9) 0.067(5) Uani 1 1 d . . . . .
H5A H 0.050472 0.254605 0.397639 0.081 Uiso 1 1 calc R U . . .
C6 C -0.1860(13) 0.2987(15) 0.2447(10) 0.071(5) Uani 1 1 d . . . . .
H6A H -0.208898 0.245386 0.214101 0.085 Uiso 1 1 calc R U . . .
C7 C -0.2302(11) 0.3451(12) 0.2230(10) 0.063(5) Uani 1 1 d . . . . .
H7A H -0.206861 0.400151 0.251365 0.076 Uiso 1 1 calc R U . . .
C8 C -0.3213(11) 0.3107(14) 0.1508(11) 0.071(5) Uani 1 1 d . . . . .
C9 C -0.3476(14) 0.3695(14) 0.1185(12) 0.084(7) Uani 1 1 d . . . . .
H9A H -0.309310 0.430481 0.139415 0.101 Uiso 1 1 calc R U . . .
C10 C -0.4316(13) 0.3395(13) 0.0541(11) 0.079(6) Uani 1 1 d . . . . .
H10A H -0.447463 0.381347 0.031926 0.095 Uiso 1 1 calc R U . . .
C11 C -0.4680(15) 0.1933(17) 0.0527(10) 0.085(7) Uani 1 1 d . . . . .
H11A H -0.509223 0.132556 0.031535 0.102 Uiso 1 1 calc R U . . .
C12 C -0.3789(14) 0.2245(14) 0.1180(11) 0.072(5) Uani 1 1 d . . . . .
H12A H -0.360967 0.182663 0.138108 0.086 Uiso 1 1 calc R U . . .
C30 C 0.0562(10) 0.2753(10) 0.6493(9) 0.0488(16) Uani 1 1 d . . . . .
C31 C -0.0512(8) 0.2256(8) 0.6382(8) 0.035(3) Uani 1 1 d . . . . .
C32 C -0.1161(9) 0.2535(9) 0.5955(8) 0.043(4) Uani 1 1 d . . . . .
H32A H -0.093374 0.302974 0.574039 0.052 Uiso 1 1 calc R U . . .
C33 C -0.2155(9) 0.2062(10) 0.5855(10) 0.052(4) Uani 1 1 d . . . . .
H33A H -0.259398 0.223722 0.555218 0.062 Uiso 1 1 calc R U . . .
C34 C -0.2534(9) 0.1338(9) 0.6184(9) 0.046(4) Uani 1 1 d . . . . .
C35 C -0.1857(9) 0.1095(10) 0.6618(9) 0.047(4) Uani 1 1 d . . . . .
H35A H -0.206840 0.062437 0.685789 0.057 Uiso 1 1 calc R U . . .
C36 C -0.0877(10) 0.1537(10) 0.6700(9) 0.051(4) Uani 1 1 d . . . . .
H36A H -0.044513 0.134206 0.698239 0.061 Uiso 1 1 calc R U . . .
C37 C -0.7332(9) 0.2770(8) 0.5698(8) 0.036(3) Uani 1 1 d . . . . .
C38 C -0.6782(9) 0.2274(8) 0.5729(8) 0.035(3) Uani 1 1 d . . . . .
C39 C -0.7191(9) 0.1483(8) 0.5252(8) 0.037(3) Uani 1 1 d . . . . .
H39A H -0.783155 0.125389 0.489297 0.044 Uiso 1 1 calc R U . . .
C40 C -0.6665(9) 0.1019(8) 0.5297(8) 0.041(3) Uani 1 1 d . . . . .
H40A H -0.695941 0.047801 0.497805 0.049 Uiso 1 1 calc R U . . .
C41 C -0.5690(9) 0.1372(8) 0.5826(8) 0.038(3) Uani 1 1 d . . . . .
C42 C -0.5284(9) 0.2164(8) 0.6315(9) 0.042(4) Uani 1 1 d . . . . .
H42A H -0.464375 0.239198 0.667401 0.051 Uiso 1 1 calc R U . . .
C43 C -0.5811(10) 0.2624(9) 0.6279(8) 0.041(3) Uani 1 1 d . . . . .
H43A H -0.553038 0.315169 0.661090 0.049 Uiso 1 1 calc R U . . .
C44 C -0.7192(10) -0.4366(9) 0.5699(9) 0.0477(15) Uani 1 1 d . . . . .
C45 C -0.6626(9) -0.3379(8) 0.5766(8) 0.035(3) Uani 1 1 d . . . . .
C46 C -0.5874(11) -0.3002(9) 0.5526(9) 0.047(4) Uani 1 1 d . . . . .
H46A H -0.569657 -0.336781 0.533241 0.056 Uiso 1 1 calc R U . . .
C47 C -0.5373(9) -0.2083(8) 0.5569(8) 0.042(3) Uani 1 1 d . . . . .
H47A H -0.486286 -0.183619 0.540248 0.050 Uiso 1 1 calc R U . . .
C48 C -0.5622(9) -0.1521(8) 0.5859(8) 0.036(3) Uani 1 1 d . . . . .
C49 C -0.6373(10) -0.1909(8) 0.6112(9) 0.046(4) Uani 1 1 d . . . . .
H49A H -0.653971 -0.154622 0.632047 0.055 Uiso 1 1 calc R U . . .
C50 C -0.6863(10) -0.2803(8) 0.6059(9) 0.0477(15) Uani 1 1 d . . . . .
H50A H -0.737655 -0.304924 0.622147 0.057 Uiso 1 1 calc R U . . .
C51 C -0.3601(9) 0.0848(8) 0.6074(8) 0.0374(18) Uani 1 1 d . . . . .
C52 C -0.4136(9) 0.1311(8) 0.6015(8) 0.0374(18) Uani 1 1 d . . . . .
H52A H -0.380668 0.193367 0.606143 0.045 Uiso 1 1 calc R U . . .
C53 C -0.5151(9) 0.0863(8) 0.5887(8) 0.0374(18) Uani 1 1 d . . . . .
C54 C -0.5611(9) -0.0049(8) 0.5818(8) 0.039(3) Uani 1 1 d . . . . .
H54A H -0.629083 -0.036036 0.571936 0.047 Uiso 1 1 calc R U . . .
C55 C -0.5100(9) -0.0535(8) 0.5888(9) 0.041(3) Uani 1 1 d . . . . .
C56 C -0.4093(10) -0.0058(8) 0.6023(8) 0.040(3) Uani 1 1 d . . . . .
H56A H -0.373870 -0.036995 0.608130 0.049 Uiso 1 1 calc R U . . .
C57 C 0.4861(11) 0.2936(11) 0.8289(8) 0.048(4) Uani 1 1 d . . . . .
C58 C 0.5971(10) 0.3427(10) 0.8438(8) 0.041(3) Uani 1 1 d . . . . .
C59 C 0.6618(12) 0.3109(13) 0.8834(9) 0.059(4) Uani 1 1 d . . . . .
H59A H 0.636941 0.257667 0.900245 0.070 Uiso 1 1 calc R U . . .
C60 C 0.7623(11) 0.3591(10) 0.8971(9) 0.050(4) Uani 1 1 d . . . . .
H60A H 0.804182 0.336238 0.921127 0.060 Uiso 1 1 calc R U . . .
C61 C 0.8020(10) 0.4406(9) 0.8757(9) 0.045(4) Uani 1 1 d . . . . .
C62 C 0.7390(10) 0.4720(11) 0.8388(9) 0.049(4) Uani 1 1 d . . . . .
H62A H 0.765086 0.527057 0.824654 0.059 Uiso 1 1 calc R U . . .
C63 C 0.6366(11) 0.4236(12) 0.8220(9) 0.056(4) Uani 1 1 d . . . . .
H63A H 0.594995 0.445792 0.796034 0.068 Uiso 1 1 calc R U . . .
C64 C 1.249(2) 1.0137(16) 0.8876(15) 0.092(7) Uani 1 1 d . . . . .
C65 C 1.2007(14) 0.9164(11) 0.8943(11) 0.066(5) Uani 1 1 d . . . . .
C66 C 1.0973(13) 0.8609(11) 0.8545(10) 0.060(4) Uani 1 1 d . . . . .
H66A H 1.059407 0.884032 0.824641 0.072 Uiso 1 1 calc R U . . .
C67 C 1.0527(12) 0.7714(10) 0.8603(10) 0.057(4) Uani 1 1 d . . . . .
H67A H 0.984282 0.735447 0.833646 0.069 Uiso 1 1 calc R U . . .
C68 C 1.1059(12) 0.7322(11) 0.9045(9) 0.053(4) Uani 1 1 d . . . . .
C69 C 1.2078(13) 0.7895(11) 0.9442(10) 0.064(5) Uani 1 1 d . . . . .
H69A H 1.246469 0.767768 0.975210 0.077 Uiso 1 1 calc R U . . .
C70 C 1.2509(13) 0.8776(10) 0.9377(10) 0.063(5) Uani 1 1 d . . . . .
H70A H 1.319133 0.913631 0.964743 0.076 Uiso 1 1 calc R U . . .
C71 C 1.3038(12) 0.3294(12) 0.9073(9) 0.054(4) Uani 1 1 d . . . . .
C72 C 1.2418(12) 0.3723(11) 0.9059(8) 0.051(4) Uani 1 1 d . . . . .
C73 C 1.2796(13) 0.4421(13) 0.9629(10) 0.069(5) Uani 1 1 d . . . . .
H73A H 1.342568 0.462915 0.999809 0.082 Uiso 1 1 calc R U . . .
C74 C 1.2199(13) 0.4798(12) 0.9626(10) 0.063(5) Uani 1 1 d . . . . .
H74A H 1.244056 0.525643 1.001212 0.075 Uiso 1 1 calc R U . . .
C75 C 1.1281(13) 0.4535(13) 0.9092(9) 0.059(4) Uani 1 1 d . . . . .
C76 C 1.0913(12) 0.3828(12) 0.8532(9) 0.056(4) Uani 1 1 d . . . . .
H76A H 1.027842 0.361522 0.816833 0.067 Uiso 1 1 calc R U . . .
C77 C 1.1493(11) 0.3435(10) 0.8514(9) 0.050(4) Uani 1 1 d . . . . .
H77A H 1.124940 0.297461 0.812973 0.060 Uiso 1 1 calc R U . . .
C78 C 0.9091(10) 0.4911(9) 0.8895(9) 0.048(4) Uani 1 1 d . . . . .
C79 C 0.9575(10) 0.5835(10) 0.8965(9) 0.046(4) Uani 1 1 d . . . . .
H79A H 0.921405 0.613126 0.895327 0.056 Uiso 1 1 calc R U . . .
C80 C 1.0581(11) 0.6361(10) 0.9052(9) 0.050(4) Uani 1 1 d . . . . .
C81 C 1.1122(11) 0.5904(11) 0.9120(9) 0.055(4) Uani 1 1 d . . . . .
H81A H 1.179356 0.622393 0.919433 0.066 Uiso 1 1 calc R U . . .
C82 C 1.0666(11) 0.4970(11) 0.9077(9) 0.051(4) Uani 1 1 d . . . . .
C83 C 0.9665(11) 0.4484(11) 0.8960(9) 0.053(4) Uani 1 1 d . . . . .
H83A H 0.936773 0.386278 0.892292 0.063 Uiso 1 1 calc R U . . .
N3 N 0.3619(12) 0.4506(10) 0.7815(8) 0.067(4) Uani 1 1 d . U . . .
N4 N 0.755(2) 1.0867(15) 0.8662(14) 0.118(7) Uani 1 1 d . U . . .
C13 C 0.4499(13) 0.4895(12) 0.8408(11) 0.067(4) Uani 1 1 d . U . . .
H13A H 0.465537 0.452863 0.871172 0.081 Uiso 1 1 calc R U . . .
C14 C 0.5181(15) 0.5817(13) 0.8584(13) 0.082(5) Uani 1 1 d . U . . .
H14A H 0.577517 0.604780 0.899460 0.099 Uiso 1 1 calc R U . . .
C15 C 0.4978(17) 0.6388(13) 0.8152(11) 0.074(5) Uani 1 1 d . U . . .
C16 C 0.4100(19) 0.6003(15) 0.7540(11) 0.090(6) Uani 1 1 d . U . . .
H16A H 0.394988 0.635101 0.721304 0.108 Uiso 1 1 calc R U . . .
C17 C 0.3409(17) 0.5042(14) 0.7412(11) 0.081(5) Uani 1 1 d . U . . .
H17A H 0.278988 0.479862 0.702492 0.097 Uiso 1 1 calc R U . . .
C18 C 0.5656(19) 0.7360(15) 0.8385(13) 0.095(6) Uani 1 1 d . U . . .
H18A H 0.616516 0.754947 0.884483 0.114 Uiso 1 1 calc R U . . .
C19 C 0.564(2) 0.7986(16) 0.8034(15) 0.116(8) Uani 1 1 d . U . . .
H19A H 0.516769 0.777101 0.755745 0.139 Uiso 1 1 calc R U . . .
C20 C 0.616(2) 0.8892(16) 0.8220(15) 0.106(6) Uani 1 1 d . U . . .
C21 C 0.691(2) 0.9354(17) 0.8938(16) 0.108(6) Uani 1 1 d . U . . .
H21A H 0.695882 0.901911 0.929916 0.129 Uiso 1 1 calc R U . . .
C22 C 0.757(2) 1.0304(18) 0.9122(18) 0.121(8) Uani 1 1 d . U . . .
H22A H 0.803830 1.054817 0.959601 0.145 Uiso 1 1 calc R U . . .
C23 C 0.689(2) 1.0437(18) 0.8003(17) 0.121(8) Uani 1 1 d . U . . .
H23A H 0.682544 1.077940 0.764864 0.145 Uiso 1 1 calc R U . . .
C24 C 0.629(2) 0.9535(16) 0.7800(17) 0.123(8) Uani 1 1 d . U . . .
H24A H 0.591554 0.931987 0.730541 0.148 Uiso 1 1 calc R U . . .
O13 O 0.2487(14) 0.1747(15) 0.9766(14) 0.068(4) Uani 0.5 1 d D . P . .
N5 N 0.0905(15) 0.1420(18) 0.9583(14) 0.068(4) Uani 0.5 1 d D . P . .
C25 C 0.1599(16) 0.152(2) 0.9360(16) 0.068(4) Uani 0.5 1 d D . P . .
H25A H 0.142160 0.141024 0.886278 0.081 Uiso 0.5 1 calc R U P . .
C26 C 0.172(2) 0.2664(17) 1.069(2) 0.068(4) Uani 0.5 1 d D . P . .
H26A H 0.180322 0.271646 1.119152 0.101 Uiso 0.5 1 calc R U P . .
H26B H 0.236365 0.293246 1.066938 0.101 Uiso 0.5 1 calc R U P . .
H26C H 0.136412 0.296770 1.044951 0.101 Uiso 0.5 1 calc R U P . .
C27 C 0.113(2) 0.1676(17) 1.0330(16) 0.068(4) Uani 0.5 1 d D . P . .
H27A H 0.149180 0.138451 1.060398 0.081 Uiso 0.5 1 calc R U P . .
H27B H 0.049829 0.141955 1.038543 0.081 Uiso 0.5 1 calc R U P . .
C28 C -0.015(2) 0.2144(19) 0.953(2) 0.068(4) Uani 0.5 1 d D . P . .
H28A H -0.082343 0.202992 0.926753 0.101 Uiso 0.5 1 calc R U P . .
H28B H -0.000733 0.218976 1.003578 0.101 Uiso 0.5 1 calc R U P . .
H28C H 0.030672 0.269683 0.944515 0.101 Uiso 0.5 1 calc R U P . .
C29 C -0.0038(18) 0.1364(19) 0.926(2) 0.068(4) Uani 0.5 1 d D . P . .
H29A H -0.052436 0.081019 0.932995 0.081 Uiso 0.5 1 calc R U P . .
H29B H -0.021145 0.131542 0.874146 0.081 Uiso 0.5 1 calc R U P . .
O2W O 0.240(6) 0.148(5) 0.698(5) 0.124(17) Uani 0.4 1 d . U P . .
O14 O 0.228(3) 0.1454(17) 0.713(2) 0.082(9) Uani 0.6 1 d D U P . .
N6 N 0.124(3) 0.0011(19) 0.642(2) 0.175(14) Uani 0.6 1 d D U P . .
C84 C 0.204(3) 0.083(2) 0.665(3) 0.148(14) Uani 0.6 1 d D U P . .
H84A H 0.252805 0.065259 0.693150 0.178 Uiso 0.6 1 calc R U P . .
C85 C 0.076(5) -0.091(3) 0.515(2) 0.23(3) Uani 0.6 1 d D U P . .
H85A H 0.083499 -0.139238 0.498326 0.346 Uiso 0.6 1 calc R U P . .
H85B H 0.006036 -0.108851 0.497336 0.346 Uiso 0.6 1 calc R U P . .
H85C H 0.109117 -0.038824 0.496509 0.346 Uiso 0.6 1 calc R U P . .
C86 C 0.122(3) -0.0684(18) 0.598(2) 0.143(14) Uani 0.6 1 d D U P . .
H86A H 0.088983 -0.123908 0.613550 0.171 Uiso 0.6 1 calc R U P . .
H86B H 0.191085 -0.054545 0.612732 0.171 Uiso 0.6 1 calc R U P . .
C87 C 0.011(2) 0.051(3) 0.5519(16) 0.136(16) Uani 0.6 1 d D U P . .
H87A H -0.058152 0.035629 0.530297 0.204 Uiso 0.6 1 calc R U P . .
H87B H 0.050606 0.111852 0.578191 0.204 Uiso 0.6 1 calc R U P . .
H87C H 0.032500 0.044321 0.514576 0.204 Uiso 0.6 1 calc R U P . .
C88 C 0.023(3) -0.013(3) 0.604(3) 0.159(14) Uani 0.6 1 d D U P . .
H88B H -0.000983 -0.006829 0.640239 0.191 Uiso 0.6 1 calc R U P . .
H88A H -0.019031 -0.074146 0.576826 0.191 Uiso 0.6 1 calc 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 O1 2.206(9) . ?
Cd1 N1 2.284(11) . ?
Cd1 O5 2.315(9) 1_665 ?
Cd1 O6 2.338(9) 1_665 ?
Cd1 O3 2.360(9) 1_655 ?
Cd1 O4 2.375(8) 1_655 ?
Cd1 C44 2.709(13) 1_665 ?
Cd1 C37 2.720(12) 1_655 ?
Cd2 O2 2.235(9) . ?
Cd2 O7 2.253(10) . ?
Cd2 O14 2.26(2) . ?
Cd2 O2W 2.33(7) . ?
Cd2 O11 2.340(10) 1_455 ?
Cd2 N3 2.371(15) . ?
Cd2 O4 2.400(9) 1_655 ?
Cd3 O8 2.230(11) . ?
Cd3 O9 2.279(13) 1_445 ?
Cd3 N2 2.369(12) 1_656 ?
Cd3 O11 2.368(9) 1_455 ?
Cd3 O13 2.38(2) . ?
Cd3 O12 2.497(14) 1_455 ?
Cd3 C71 2.737(16) 1_455 ?
O1 C30 1.258(17) . ?
O2 C30 1.263(17) . ?
O3 C37 1.269(16) . ?
O4 C37 1.278(16) . ?
O5 C44 1.257(16) . ?
O6 C44 1.274(16) . ?
O7 C57 1.232(19) . ?
O8 C57 1.235(19) . ?
O9 C64 1.22(3) . ?
O10 C64 1.25(3) . ?
O11 C71 1.310(19) . ?
O12 C71 1.212(19) . ?
N1 C1 1.303(18) . ?
N1 C5 1.38(2) . ?
N2 C10 1.28(2) . ?
N2 C11 1.32(2) . ?
C1 C2 1.36(2) . ?
C1 H1A 0.9300 . ?
C2 C3 1.38(2) . ?
C2 H2A 0.9300 . ?
C3 C4 1.37(2) . ?
C3 C6 1.50(2) . ?
C4 C5 1.34(2) . ?
C4 H4A 0.9300 . ?
C5 H5A 0.9300 . ?
C6 C7 1.28(2) . ?
C6 H6A 0.9300 . ?
C7 C8 1.53(2) . ?
C7 H7A 0.9300 . ?
C8 C12 1.33(3) . ?
C8 C9 1.35(3) . ?
C9 C10 1.39(2) . ?
C9 H9A 0.9300 . ?
C10 H10A 0.9300 . ?
C11 C12 1.44(2) . ?
C11 H11A 0.9300 . ?
C12 H12A 0.9300 . ?
C30 C31 1.492(16) . ?
C31 C36 1.369(19) . ?
C31 C32 1.384(18) . ?
C32 C33 1.383(17) . ?
C32 H32A 0.9300 . ?
C33 C34 1.39(2) . ?
C33 H33A 0.9300 . ?
C34 C35 1.378(19) . ?
C34 C51 1.482(16) . ?
C35 C36 1.372(18) . ?
C35 H35A 0.9300 . ?
C36 H36A 0.9300 . ?
C37 C38 1.478(16) . ?
C38 C39 1.377(17) . ?
C38 C43 1.413(18) . ?
C39 C40 1.392(17) . ?
C39 H39A 0.9300 . ?
C40 C41 1.403(18) . ?
C40 H40A 0.9300 . ?
C41 C42 1.392(18) . ?
C41 C53 1.472(16) . ?
C42 C43 1.392(16) . ?
C42 H42A 0.9300 . ?
C43 H43A 0.9300 . ?
C44 C45 1.481(16) . ?
C45 C46 1.365(18) . ?
C45 C50 1.401(18) . ?
C46 C47 1.382(17) . ?
C46 H46A 0.9300 . ?
C47 C48 1.393(18) . ?
C47 H47A 0.9300 . ?
C48 C49 1.383(18) . ?
C48 C55 1.485(16) . ?
C49 C50 1.341(17) . ?
C49 H49A 0.9300 . ?
C50 H50A 0.9300 . ?
C51 C56 1.360(16) . ?
C51 C52 1.399(16) . ?
C52 C53 1.398(16) . ?
C52 H52A 0.9300 . ?
C53 C54 1.363(16) . ?
C54 C55 1.398(17) . ?
C54 H54A 0.9300 . ?
C55 C56 1.383(17) . ?
C56 H56A 0.9300 . ?
C57 C58 1.523(19) . ?
C58 C63 1.38(2) . ?
C58 C59 1.41(2) . ?
C59 C60 1.38(2) . ?
C59 H59A 0.9300 . ?
C60 C61 1.38(2) . ?
C60 H60A 0.9300 . ?
C61 C62 1.37(2) . ?
C61 C78 1.475(18) . ?
C62 C63 1.39(2) . ?
C62 H62A 0.9300 . ?
C63 H63A 0.9300 . ?
C64 C65 1.51(3) . ?
C65 C70 1.37(2) . ?
C65 C66 1.41(2) . ?
C66 C67 1.38(2) . ?
C66 H66A 0.9300 . ?
C67 C68 1.41(2) . ?
C67 H67A 0.9300 . ?
C68 C69 1.39(2) . ?
C68 C80 1.46(2) . ?
C69 C70 1.37(2) . ?
C69 H69A 0.9300 . ?
C70 H70A 0.9300 . ?
C71 C72 1.49(2) . ?
C72 C77 1.37(2) . ?
C72 C73 1.39(2) . ?
C73 C74 1.392(19) . ?
C73 H73A 0.9300 . ?
C74 C75 1.36(2) . ?
C74 H74A 0.9300 . ?
C75 C76 1.39(2) . ?
C75 C82 1.491(18) . ?
C76 C77 1.397(18) . ?
C76 H76A 0.9300 . ?
C77 H77A 0.9300 . ?
C78 C79 1.382(19) . ?
C78 C83 1.402(19) . ?
C79 C80 1.41(2) . ?
C79 H79A 0.9300 . ?
C80 C81 1.398(18) . ?
C81 C82 1.40(2) . ?
C81 H81A 0.9300 . ?
C82 C83 1.38(2) . ?
C83 H83A 0.9300 . ?
N3 C17 1.30(2) . ?
N3 C13 1.36(2) . ?
N4 C23 1.32(3) . ?
N4 C22 1.34(3) . ?
C13 C14 1.40(3) . ?
C13 H13A 0.9300 . ?
C14 C15 1.38(3) . ?
C14 H14A 0.9300 . ?
C15 C16 1.38(3) . ?
C15 C18 1.46(3) . ?
C16 C17 1.46(3) . ?
C16 H16A 0.9300 . ?
C17 H17A 0.9300 . ?
C18 C19 1.29(3) . ?
C18 H18A 0.9300 . ?
C19 C20 1.35(3) . ?
C19 H19A 0.9300 . ?
C20 C24 1.37(3) . ?
C20 C21 1.44(4) . ?
C21 C22 1.43(3) . ?
C21 H21A 0.9300 . ?
C22 H22A 0.9300 . ?
C23 C24 1.35(3) . ?
C23 H23A 0.9300 . ?
C24 H24A 0.9300 . ?
O13 C25 1.256(18) . ?
N5 C25 1.306(17) . ?
N5 C29 1.405(18) . ?
N5 C27 1.431(18) . ?
C25 H25A 0.9300 . ?
C26 C27 1.520(19) . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C28 C29 1.542(19) . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
O2W C84 1.06(7) . ?
O14 C84 1.238(19) . ?
N6 C84 1.337(18) . ?
N6 C86 1.449(19) . ?
N6 C88 1.454(19) . ?
C84 H84A 0.9800 . ?
C85 C86 1.54(2) . ?
C85 H85A 0.9600 . ?
C85 H85B 0.9600 . ?
C85 H85C 0.9600 . ?
C86 H86A 0.9700 . ?
C86 H86B 0.9700 . ?
C87 C88 1.54(2) . ?
C87 H87A 0.9600 . ?
C87 H87B 0.9600 . ?
C87 H87C 0.9600 . ?
C88 H88B 0.9700 . ?
C88 H88A 0.9700 . ?

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 N1 95.5(4) . . ?
O1 Cd1 O5 139.9(4) . 1_665 ?
N1 Cd1 O5 96.0(4) . 1_665 ?
O1 Cd1 O6 85.6(4) . 1_665 ?
N1 Cd1 O6 92.7(4) . 1_665 ?
O5 Cd1 O6 55.6(3) 1_665 1_665 ?
O1 Cd1 O3 114.4(4) . 1_655 ?
N1 Cd1 O3 90.3(4) . 1_655 ?
O5 Cd1 O3 103.9(4) 1_665 1_655 ?
O6 Cd1 O3 159.5(4) 1_665 1_655 ?
O1 Cd1 O4 95.2(3) . 1_655 ?
N1 Cd1 O4 145.7(4) . 1_655 ?
O5 Cd1 O4 96.5(3) 1_665 1_655 ?
O6 Cd1 O4 120.6(3) 1_665 1_655 ?
O3 Cd1 O4 55.7(3) 1_655 1_655 ?
O1 Cd1 C44 113.1(4) . 1_665 ?
N1 Cd1 C44 94.8(4) . 1_665 ?
O5 Cd1 C44 27.6(4) 1_665 1_665 ?
O6 Cd1 C44 28.0(4) 1_665 1_665 ?
O3 Cd1 C44 131.5(4) 1_655 1_665 ?
O4 Cd1 C44 110.6(4) 1_655 1_665 ?
O1 Cd1 C37 108.4(4) . 1_655 ?
N1 Cd1 C37 118.0(4) . 1_655 ?
O5 Cd1 C37 99.6(4) 1_665 1_655 ?
O6 Cd1 C37 143.8(4) 1_665 1_655 ?
O3 Cd1 C37 27.8(4) 1_655 1_655 ?
O4 Cd1 C37 28.0(4) 1_655 1_655 ?
C44 Cd1 C37 123.2(4) 1_665 1_655 ?
O2 Cd2 O7 174.1(4) . . ?
O2 Cd2 O14 85.5(11) . . ?
O7 Cd2 O14 88.8(11) . . ?
O2 Cd2 O2W 89(2) . . ?
O7 Cd2 O2W 85(2) . . ?
O14 Cd2 O2W 10(3) . . ?
O2 Cd2 O11 90.2(4) . 1_455 ?
O7 Cd2 O11 87.8(4) . 1_455 ?
O14 Cd2 O11 86.0(10) . 1_455 ?
O2W Cd2 O11 95(2) . 1_455 ?
O2 Cd2 N3 107.5(5) . . ?
O7 Cd2 N3 78.1(5) . . ?
O14 Cd2 N3 166.6(12) . . ?
O2W Cd2 N3 162(2) . . ?
O11 Cd2 N3 90.6(5) 1_455 . ?
O2 Cd2 O4 90.7(3) . 1_655 ?
O7 Cd2 O4 91.6(3) . 1_655 ?
O14 Cd2 O4 97.7(10) . 1_655 ?
O2W Cd2 O4 88(2) . 1_655 ?
O11 Cd2 O4 176.2(3) 1_455 1_655 ?
N3 Cd2 O4 85.6(4) . 1_655 ?
O8 Cd3 O9 95.3(5) . 1_445 ?
O8 Cd3 N2 86.3(4) . 1_656 ?
O9 Cd3 N2 88.2(5) 1_445 1_656 ?
O8 Cd3 O11 95.3(4) . 1_455 ?
O9 Cd3 O11 137.1(5) 1_445 1_455 ?
N2 Cd3 O11 133.8(4) 1_656 1_455 ?
O8 Cd3 O13 174.1(6) . . ?
O9 Cd3 O13 87.6(6) 1_445 . ?
N2 Cd3 O13 99.0(7) 1_656 . ?
O11 Cd3 O13 79.1(6) 1_455 . ?
O8 Cd3 O12 105.6(5) . 1_455 ?
O9 Cd3 O12 155.8(6) 1_445 1_455 ?
N2 Cd3 O12 81.2(4) 1_656 1_455 ?
O11 Cd3 O12 53.9(4) 1_455 1_455 ?
O13 Cd3 O12 72.7(7) . 1_455 ?
O8 Cd3 C71 107.1(4) . 1_455 ?
O9 Cd3 C71 153.1(5) 1_445 1_455 ?
N2 Cd3 C71 107.4(5) 1_656 1_455 ?
O11 Cd3 C71 28.6(4) 1_455 1_455 ?
O13 Cd3 C71 68.8(6) . 1_455 ?
O12 Cd3 C71 26.3(4) 1_455 1_455 ?
C30 O1 Cd1 133.6(9) . . ?
C30 O2 Cd2 136.6(9) . . ?
C37 O3 Cd1 92.1(8) . 1_455 ?
C37 O4 Cd1 91.2(7) . 1_455 ?
C37 O4 Cd2 128.4(8) . 1_455 ?
Cd1 O4 Cd2 116.1(3) 1_455 1_455 ?
C44 O5 Cd1 93.9(8) . 1_445 ?
C44 O6 Cd1 92.4(8) . 1_445 ?
C57 O7 Cd2 138.1(10) . . ?
C57 O8 Cd3 125.6(9) . . ?
C64 O9 Cd3 101.0(14) . 1_665 ?
C71 O11 Cd2 125.9(10) . 1_655 ?
C71 O11 Cd3 91.6(8) . 1_655 ?
Cd2 O11 Cd3 117.4(4) 1_655 1_655 ?
C71 O12 Cd3 88.0(11) . 1_655 ?
C1 N1 C5 115.1(13) . . ?
C1 N1 Cd1 122.8(10) . . ?
C5 N1 Cd1 121.8(10) . . ?
C10 N2 C11 121.5(16) . . ?
C10 N2 Cd3 123.2(11) . 1_454 ?
C11 N2 Cd3 115.3(12) . 1_454 ?
N1 C1 C2 125.4(15) . . ?
N1 C1 H1A 117.3 . . ?
C2 C1 H1A 117.3 . . ?
C1 C2 C3 117.7(15) . . ?
C1 C2 H2A 121.2 . . ?
C3 C2 H2A 121.2 . . ?
C4 C3 C2 119.1(15) . . ?
C4 C3 C6 116.3(16) . . ?
C2 C3 C6 124.5(16) . . ?
C5 C4 C3 118.5(18) . . ?
C5 C4 H4A 120.8 . . ?
C3 C4 H4A 120.8 . . ?
C4 C5 N1 123.9(16) . . ?
C4 C5 H5A 118.0 . . ?
N1 C5 H5A 118.0 . . ?
C7 C6 C3 124(2) . . ?
C7 C6 H6A 117.8 . . ?
C3 C6 H6A 117.8 . . ?
C6 C7 C8 120.5(19) . . ?
C6 C7 H7A 119.7 . . ?
C8 C7 H7A 119.7 . . ?
C12 C8 C9 116.9(17) . . ?
C12 C8 C7 123.9(18) . . ?
C9 C8 C7 119.2(18) . . ?
C8 C9 C10 120(2) . . ?
C8 C9 H9A 119.9 . . ?
C10 C9 H9A 119.9 . . ?
N2 C10 C9 122.1(19) . . ?
N2 C10 H10A 118.9 . . ?
C9 C10 H10A 118.9 . . ?
N2 C11 C12 117(2) . . ?
N2 C11 H11A 121.7 . . ?
C12 C11 H11A 121.7 . . ?
C8 C12 C11 122.6(18) . . ?
C8 C12 H12A 118.7 . . ?
C11 C12 H12A 118.7 . . ?
O1 C30 O2 126.2(12) . . ?
O1 C30 C31 117.5(13) . . ?
O2 C30 C31 116.3(13) . . ?
C36 C31 C32 118.6(11) . . ?
C36 C31 C30 122.1(12) . . ?
C32 C31 C30 119.3(12) . . ?
C31 C32 C33 118.4(12) . . ?
C31 C32 H32A 120.8 . . ?
C33 C32 H32A 120.8 . . ?
C32 C33 C34 123.6(13) . . ?
C32 C33 H33A 118.2 . . ?
C34 C33 H33A 118.2 . . ?
C35 C34 C33 116.0(12) . . ?
C35 C34 C51 121.5(13) . . ?
C33 C34 C51 122.5(12) . . ?
C36 C35 C34 121.1(13) . . ?
C36 C35 H35A 119.5 . . ?
C34 C35 H35A 119.5 . . ?
C35 C36 C31 122.3(13) . . ?
C35 C36 H36A 118.9 . . ?
C31 C36 H36A 118.9 . . ?
O3 C37 O4 120.5(11) . . ?
O3 C37 C38 118.5(12) . . ?
O4 C37 C38 120.9(12) . . ?
O3 C37 Cd1 60.1(6) . 1_455 ?
O4 C37 Cd1 60.8(6) . 1_455 ?
C38 C37 Cd1 172.9(10) . 1_455 ?
C39 C38 C43 119.8(11) . . ?
C39 C38 C37 122.2(11) . . ?
C43 C38 C37 118.0(11) . . ?
C38 C39 C40 121.3(11) . . ?
C38 C39 H39A 119.3 . . ?
C40 C39 H39A 119.3 . . ?
C39 C40 C41 119.6(11) . . ?
C39 C40 H40A 120.2 . . ?
C41 C40 H40A 120.2 . . ?
C42 C41 C40 118.9(11) . . ?
C42 C41 C53 121.6(12) . . ?
C40 C41 C53 119.3(12) . . ?
C41 C42 C43 121.7(12) . . ?
C41 C42 H42A 119.1 . . ?
C43 C42 H42A 119.1 . . ?
C42 C43 C38 118.6(12) . . ?
C42 C43 H43A 120.7 . . ?
C38 C43 H43A 120.7 . . ?
O5 C44 O6 118.1(11) . . ?
O5 C44 C45 120.3(12) . . ?
O6 C44 C45 121.7(12) . . ?
O5 C44 Cd1 58.5(6) . 1_445 ?
O6 C44 Cd1 59.6(6) . 1_445 ?
C45 C44 Cd1 178.7(10) . 1_445 ?
C46 C45 C50 117.8(11) . . ?
C46 C45 C44 121.1(12) . . ?
C50 C45 C44 121.1(11) . . ?
C45 C46 C47 120.6(13) . . ?
C45 C46 H46A 119.7 . . ?
C47 C46 H46A 119.7 . . ?
C46 C47 C48 120.8(12) . . ?
C46 C47 H47A 119.6 . . ?
C48 C47 H47A 119.6 . . ?
C49 C48 C47 118.0(11) . . ?
C49 C48 C55 121.2(11) . . ?
C47 C48 C55 120.8(11) . . ?
C50 C49 C48 120.6(12) . . ?
C50 C49 H49A 119.7 . . ?
C48 C49 H49A 119.7 . . ?
C49 C50 C45 122.1(13) . . ?
C49 C50 H50A 119.0 . . ?
C45 C50 H50A 119.0 . . ?
C56 C51 C52 117.9(11) . . ?
C56 C51 C34 121.5(11) . . ?
C52 C51 C34 120.5(11) . . ?
C53 C52 C51 121.7(11) . . ?
C53 C52 H52A 119.1 . . ?
C51 C52 H52A 119.1 . . ?
C54 C53 C52 117.6(11) . . ?
C54 C53 C41 122.1(11) . . ?
C52 C53 C41 120.2(11) . . ?
C53 C54 C55 122.4(11) . . ?
C53 C54 H54A 118.8 . . ?
C55 C54 H54A 118.8 . . ?
C56 C55 C54 117.7(11) . . ?
C56 C55 C48 122.1(11) . . ?
C54 C55 C48 120.1(11) . . ?
C51 C56 C55 122.6(11) . . ?
C51 C56 H56A 118.7 . . ?
C55 C56 H56A 118.7 . . ?
O7 C57 O8 127.6(14) . . ?
O7 C57 C58 115.1(15) . . ?
O8 C57 C58 117.2(14) . . ?
C63 C58 C59 118.9(14) . . ?
C63 C58 C57 119.1(13) . . ?
C59 C58 C57 121.9(15) . . ?
C60 C59 C58 119.7(17) . . ?
C60 C59 H59A 120.2 . . ?
C58 C59 H59A 120.2 . . ?
C61 C60 C59 121.3(15) . . ?
C61 C60 H60A 119.4 . . ?
C59 C60 H60A 119.4 . . ?
C62 C61 C60 118.6(13) . . ?
C62 C61 C78 120.3(14) . . ?
C60 C61 C78 121.1(13) . . ?
C61 C62 C63 121.5(15) . . ?
C61 C62 H62A 119.2 . . ?
C63 C62 H62A 119.2 . . ?
C58 C63 C62 119.9(14) . . ?
C58 C63 H63A 120.0 . . ?
C62 C63 H63A 120.0 . . ?
O9 C64 O10 124(2) . . ?
O9 C64 C65 114(2) . . ?
O10 C64 C65 121(2) . . ?
C70 C65 C66 116.7(16) . . ?
C70 C65 C64 124.2(18) . . ?
C66 C65 C64 119.0(17) . . ?
C67 C66 C65 119.4(16) . . ?
C67 C66 H66A 120.3 . . ?
C65 C66 H66A 120.3 . . ?
C66 C67 C68 123.1(16) . . ?
C66 C67 H67A 118.5 . . ?
C68 C67 H67A 118.5 . . ?
C69 C68 C67 116.1(15) . . ?
C69 C68 C80 122.1(14) . . ?
C67 C68 C80 121.7(15) . . ?
C70 C69 C68 120.2(16) . . ?
C70 C69 H69A 119.9 . . ?
C68 C69 H69A 119.9 . . ?
C65 C70 C69 124.6(17) . . ?
C65 C70 H70A 117.7 . . ?
C69 C70 H70A 117.7 . . ?
O12 C71 O11 122.1(14) . . ?
O12 C71 C72 121.5(15) . . ?
O11 C71 C72 116.3(13) . . ?
O12 C71 Cd3 65.7(9) . 1_655 ?
O11 C71 Cd3 59.8(7) . 1_655 ?
C72 C71 Cd3 158.7(12) . 1_655 ?
C77 C72 C73 120.2(13) . . ?
C77 C72 C71 122.0(14) . . ?
C73 C72 C71 117.7(14) . . ?
C72 C73 C74 117.5(16) . . ?
C72 C73 H73A 121.2 . . ?
C74 C73 H73A 121.2 . . ?
C75 C74 C73 123.9(16) . . ?
C75 C74 H74A 118.1 . . ?
C73 C74 H74A 118.1 . . ?
C74 C75 C76 117.5(13) . . ?
C74 C75 C82 123.5(16) . . ?
C76 C75 C82 119.0(14) . . ?
C75 C76 C77 120.2(14) . . ?
C75 C76 H76A 119.9 . . ?
C77 C76 H76A 119.9 . . ?
C72 C77 C76 120.6(14) . . ?
C72 C77 H77A 119.7 . . ?
C76 C77 H77A 119.7 . . ?
C79 C78 C83 116.9(13) . . ?
C79 C78 C61 120.9(12) . . ?
C83 C78 C61 122.2(13) . . ?
C78 C79 C80 124.4(13) . . ?
C78 C79 H79A 117.8 . . ?
C80 C79 H79A 117.8 . . ?
C81 C80 C79 116.3(14) . . ?
C81 C80 C68 119.3(14) . . ?
C79 C80 C68 124.3(13) . . ?
C80 C81 C82 120.8(14) . . ?
C80 C81 H81A 119.6 . . ?
C82 C81 H81A 119.6 . . ?
C83 C82 C81 120.3(13) . . ?
C83 C82 C75 122.8(15) . . ?
C81 C82 C75 116.7(14) . . ?
C82 C83 C78 121.2(14) . . ?
C82 C83 H83A 119.4 . . ?
C78 C83 H83A 119.4 . . ?
C17 N3 C13 116.8(17) . . ?
C17 N3 Cd2 121.3(14) . . ?
C13 N3 Cd2 119.9(11) . . ?
C23 N4 C22 112(3) . . ?
N3 C13 C14 123.3(17) . . ?
N3 C13 H13A 118.4 . . ?
C14 C13 H13A 118.4 . . ?
C15 C14 C13 120(2) . . ?
C15 C14 H14A 119.8 . . ?
C13 C14 H14A 119.8 . . ?
C16 C15 C14 117(2) . . ?
C16 C15 C18 123(2) . . ?
C14 C15 C18 119(2) . . ?
C15 C16 C17 119.0(19) . . ?
C15 C16 H16A 120.5 . . ?
C17 C16 H16A 120.5 . . ?
N3 C17 C16 123(2) . . ?
N3 C17 H17A 118.4 . . ?
C16 C17 H17A 118.4 . . ?
C19 C18 C15 128(2) . . ?
C19 C18 H18A 115.8 . . ?
C15 C18 H18A 115.8 . . ?
C18 C19 C20 133(3) . . ?
C18 C19 H19A 113.6 . . ?
C20 C19 H19A 113.6 . . ?
C19 C20 C24 131(3) . . ?
C19 C20 C21 122(2) . . ?
C24 C20 C21 106(3) . . ?
C22 C21 C20 123(3) . . ?
C22 C21 H21A 118.5 . . ?
C20 C21 H21A 118.5 . . ?
N4 C22 C21 125(3) . . ?
N4 C22 H22A 117.6 . . ?
C21 C22 H22A 117.6 . . ?
N4 C23 C24 125(3) . . ?
N4 C23 H23A 117.5 . . ?
C24 C23 H23A 117.5 . . ?
C23 C24 C20 129(3) . . ?
C23 C24 H24A 115.4 . . ?
C20 C24 H24A 115.4 . . ?
C25 O13 Cd3 116.9(18) . . ?
C25 N5 C29 135(2) . . ?
C25 N5 C27 122(2) . . ?
C29 N5 C27 100(2) . . ?
O13 C25 N5 125(2) . . ?
O13 C25 H25A 117.5 . . ?
N5 C25 H25A 117.5 . . ?
C27 C26 H26A 109.5 . . ?
C27 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C27 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
N5 C27 C26 120(3) . . ?
N5 C27 H27A 107.3 . . ?
C26 C27 H27A 107.3 . . ?
N5 C27 H27B 107.3 . . ?
C26 C27 H27B 107.3 . . ?
H27A C27 H27B 106.9 . . ?
C29 C28 H28A 109.5 . . ?
C29 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C29 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
N5 C29 C28 117(3) . . ?
N5 C29 H29A 108.0 . . ?
C28 C29 H29A 108.0 . . ?
N5 C29 H29B 108.0 . . ?
C28 C29 H29B 108.0 . . ?
H29A C29 H29B 107.2 . . ?
C84 O2W Cd2 161(9) . . ?
C84 O14 Cd2 144(4) . . ?
C84 N6 C86 120(3) . . ?
C84 N6 C88 122(3) . . ?
C86 N6 C88 101(3) . . ?
O2W C84 O14 18(6) . . ?
O2W C84 N6 147(6) . . ?
O14 C84 N6 130(3) . . ?
O2W C84 H84A 96.8 . . ?
O14 C84 H84A 96.8 . . ?
N6 C84 H84A 96.8 . . ?
C86 C85 H85A 109.5 . . ?
C86 C85 H85B 109.5 . . ?
H85A C85 H85B 109.5 . . ?
C86 C85 H85C 109.5 . . ?
H85A C85 H85C 109.5 . . ?
H85B C85 H85C 109.5 . . ?
N6 C86 C85 125(4) . . ?
N6 C86 H86A 106.1 . . ?
C85 C86 H86A 106.1 . . ?
N6 C86 H86B 106.1 . . ?
C85 C86 H86B 106.1 . . ?
H86A C86 H86B 106.3 . . ?
C88 C87 H87A 109.5 . . ?
C88 C87 H87B 109.5 . . ?
H87A C87 H87B 109.5 . . ?
C88 C87 H87C 109.5 . . ?
H87A C87 H87C 109.5 . . ?
H87B C87 H87C 109.5 . . ?
N6 C88 C87 117(4) . . ?
N6 C88 H88B 108.1 . . ?
C87 C88 H88B 108.1 . . ?
N6 C88 H88A 108.1 . . ?
C87 C88 H88A 108.1 . . ?
H88B C88 H88A 107.3 . . ?

_refine_diff_density_max         2.995
_refine_diff_density_min         -3.815
_refine_diff_density_rms         0.196



loop_
_publcif_info_exptl_table_extra_item
sin_theta_over_lambda_max

loop_
_publcif_info_exptl_table_header_item
?

_publcif_funding_html            
;
;

####################################################################### 
# 
# 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_CD3_180min
_database_code_depnum_ccdc_archive 'CCDC 1978521'
loop_
_audit_author_name
_audit_author_address
'Wen-Hua Zhang'
;Soochow University
China
;

_audit_update_record             
;
2020-01-17 deposited with the CCDC.	2020-04-28 downloaded from the CCDC.
;
_publcif_datablock.id            {a72130e1-89bf-4624-a6d0-930b15398649}

# publcif _publ_body_element loop end

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C94 H83 Cd3 Cl3 N7 O15'
_chemical_formula_weight         1994.22

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   16.459(5)
_cell_length_b                   17.028(5)
_cell_length_c                   20.704(6)
_cell_angle_alpha                92.164(8)
_cell_angle_beta                 111.745(7)
_cell_angle_gamma                117.015(7)
_cell_volume                     4650(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    210(2)
_cell_measurement_reflns_used    9089
_cell_measurement_theta_min      2.25
_cell_measurement_theta_max      26.52

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.424
_exptl_crystal_F_000             2022
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    0.831
_shelx_estimated_absorpt_T_min   0.819
_shelx_estimated_absorpt_T_max   0.921
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.819
_exptl_absorpt_correction_T_max  0.920
_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      210(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            160751
_diffrn_reflns_av_unetI/netI     0.1260
_diffrn_reflns_av_R_equivalents  0.1377
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         2.187
_diffrn_reflns_theta_max         28.314
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             22923
_reflns_number_gt                12911
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker ApexII'
_computing_cell_refinement       'Bruker ApexII'
_computing_data_reduction        'Bruker ApexII'
_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)+(0.0768P)²+46.3638P] 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         22923
_refine_ls_number_parameters     1230
_refine_ls_number_restraints     449
_refine_ls_R_factor_all          0.1693
_refine_ls_R_factor_gt           0.0848
_refine_ls_wR_factor_ref         0.2304
_refine_ls_wR_factor_gt          0.1957
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_restrained_S_all      1.039
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd 0.63660(4) 0.80059(4) 0.08657(3) 0.02570(15) Uani 1 1 d . . . . .
Cd2 Cd 0.71590(4) 0.69814(4) 0.26071(3) 0.02588(15) Uani 1 1 d . . . . .
Cd3 Cd 0.81602(4) 0.61553(4) 0.44160(3) 0.02457(15) Uani 1 1 d . . . . .
O2 O 0.5392(4) 0.7726(4) 0.1445(3) 0.0339(13) Uani 1 1 d . . . . .
O3 O 0.5606(4) 0.6790(4) 0.2135(3) 0.0384(14) Uani 1 1 d . . . . .
O4 O -0.2732(4) 0.7316(4) 0.1539(3) 0.0308(13) Uani 1 1 d . . . . .
O5 O -0.3913(4) 0.6455(4) 0.0456(3) 0.0429(15) Uani 1 1 d . . . . .
O6 O -0.3436(5) -0.0602(4) 0.0780(4) 0.0499(18) Uani 1 1 d . . . . .
O7 O -0.1997(6) -0.0352(5) 0.1632(4) 0.063(2) Uani 1 1 d . . . . .
O9 O 0.8762(4) 0.7295(5) 0.3075(3) 0.0504(18) Uani 1 1 d . . . . .
O10 O 0.9199(5) 0.6596(5) 0.3913(4) 0.0507(18) Uani 1 1 d . . . . .
O11 O 1.6888(4) 1.4853(4) 0.4481(4) 0.0422(15) Uani 1 1 d . . . . .
O12 O 1.7842(4) 1.4663(4) 0.4060(3) 0.0372(14) Uani 1 1 d . . . . .
O13 O 1.7068(4) 0.6662(3) 0.3713(3) 0.0277(12) Uani 1 1 d . . . . .
O14 O 1.8017(5) 0.7345(4) 0.4863(3) 0.0408(15) Uani 1 1 d . . . . .
N3 N 0.6241(5) 0.5402(5) 0.2157(4) 0.0323(16) Uani 1 1 d . . . . .
N4 N 0.2255(7) -0.0984(6) 0.1208(5) 0.058(2) Uani 1 1 d . . . . .
N5 N 0.9410(5) 0.6418(5) 0.5519(4) 0.0355(17) Uani 1 1 d . . . . .
N6 N 1.4907(5) 0.7469(5) 0.9782(4) 0.0343(16) Uani 1 1 d . . . . .
O1 O 0.7547(5) 0.8280(5) 0.0351(4) 0.0478(16) Uani 1 1 d . U . . .
C1 C 0.8422(7) 0.8547(7) 0.0820(7) 0.056(3) Uani 1 1 d D U . . .
H1A H 0.852010 0.865492 0.129880 0.067 Uiso 0.811(17) 1 calc R U P A 1
H1B H 0.863785 0.873331 0.131571 0.067 Uiso 0.189(17) 1 calc R U P A 2
N1 N 0.9224(9) 0.8696(14) 0.0725(8) 0.063(3) Uani 0.811(17) 1 d D U P A 1
C2 C 0.9147(12) 0.8505(13) 0.0012(10) 0.071(4) Uani 0.811(17) 1 d D U P A 1
H2A H 0.974866 0.898356 -0.001499 0.085 Uiso 0.811(17) 1 calc R U P A 1
H2B H 0.855289 0.850911 -0.033691 0.085 Uiso 0.811(17) 1 calc R U P A 1
C3 C 0.905(2) 0.7610(18) -0.0175(14) 0.122(8) Uani 0.811(17) 1 d D U P A 1
H3A H 0.900357 0.750244 -0.065575 0.184 Uiso 0.811(17) 1 calc R U P A 1
H3B H 0.964682 0.760794 0.016448 0.184 Uiso 0.811(17) 1 calc R U P A 1
H3C H 0.845206 0.713388 -0.015717 0.184 Uiso 0.811(17) 1 calc R U P A 1
C4 C 1.0236(10) 0.9077(13) 0.1370(10) 0.070(4) Uani 0.811(17) 1 d D U P A 1
H4A H 1.012106 0.888370 0.178370 0.084 Uiso 0.811(17) 1 calc R U P A 1
H4B H 1.061788 0.882089 0.127358 0.084 Uiso 0.811(17) 1 calc R U P A 1
C5 C 1.0826(13) 1.0041(13) 0.1549(11) 0.098(6) Uani 0.811(17) 1 d D U P A 1
H5A H 1.146331 1.024495 0.196499 0.147 Uiso 0.811(17) 1 calc R U P A 1
H5B H 1.095675 1.023722 0.114640 0.147 Uiso 0.811(17) 1 calc R U P A 1
H5C H 1.045966 1.030006 0.165679 0.147 Uiso 0.811(17) 1 calc R U P A 1
N1A N 0.901(4) 0.853(7) 0.052(3) 0.071(8) Uani 0.189(17) 1 d D U P A 2
C2A C 0.870(5) 0.838(6) -0.025(3) 0.079(11) Uani 0.189(17) 1 d D U P A 2
H2A1 H 0.920633 0.888341 -0.035004 0.094 Uiso 0.189(17) 1 calc R U P A 2
H2A2 H 0.805355 0.836937 -0.048967 0.094 Uiso 0.189(17) 1 calc R U P A 2
C3A C 0.858(8) 0.751(7) -0.055(5) 0.13(2) Uani 0.189(17) 1 d D U P A 2
H3A1 H 0.837165 0.742544 -0.106545 0.188 Uiso 0.189(17) 1 calc R U P A 2
H3A2 H 0.921874 0.752480 -0.032405 0.188 Uiso 0.189(17) 1 calc R U P A 2
H3A3 H 0.806741 0.701141 -0.046350 0.188 Uiso 0.189(17) 1 calc R U P A 2
C4A C 1.008(4) 0.870(5) 0.095(3) 0.085(10) Uani 0.189(17) 1 d D U P A 2
H4A1 H 1.057098 0.933083 0.100234 0.102 Uiso 0.189(17) 1 calc R U P A 2
H4A2 H 1.016235 0.862482 0.143805 0.102 Uiso 0.189(17) 1 calc R U P A 2
C5A C 1.029(6) 0.810(6) 0.064(5) 0.12(2) Uani 0.189(17) 1 d D U P A 2
H5A1 H 1.097111 0.823774 0.093174 0.176 Uiso 0.189(17) 1 calc R U P A 2
H5A2 H 0.981046 0.747825 0.059695 0.176 Uiso 0.189(17) 1 calc R U P A 2
H5A3 H 1.021916 0.818437 0.016118 0.176 Uiso 0.189(17) 1 calc R U P A 2
C6 C 0.5083(6) 0.7080(5) 0.1722(4) 0.0265(17) Uani 1 1 d . . . . .
C7 C 0.3967(6) 0.6571(5) 0.1552(4) 0.0269(17) Uani 1 1 d . . . . .
C8 C 0.3566(6) 0.5773(6) 0.1754(5) 0.036(2) Uani 1 1 d . . . . .
H8 H 0.399323 0.556354 0.202195 0.043 Uiso 1 1 calc R U . . .
C9 C 0.2545(6) 0.5279(6) 0.1568(5) 0.035(2) Uani 1 1 d . . . . .
H9 H 0.228303 0.472014 0.169211 0.043 Uiso 1 1 calc R U . . .
C10 C 0.1890(6) 0.5580(6) 0.1203(5) 0.0297(18) Uani 1 1 d . . . . .
C11 C 0.2299(6) 0.6397(5) 0.1014(5) 0.0309(18) Uani 1 1 d . . . . .
C12 C 0.3322(6) 0.6883(6) 0.1177(4) 0.0307(18) Uani 1 1 d . . . . .
H12 H 0.358148 0.742707 0.103301 0.037 Uiso 1 1 calc R U . . .
C13 C 0.0794(6) 0.5050(5) 0.1038(5) 0.0322(19) Uani 1 1 d . . . . .
C14 C 0.0328(6) 0.4119(6) 0.0982(5) 0.034(2) Uani 1 1 d . . . . .
H14 H 0.069111 0.381653 0.100600 0.041 Uiso 1 1 calc R U . . .
C15 C -0.0684(6) 0.3620(5) 0.0889(5) 0.0327(19) Uani 1 1 d . . . . .
C16 C -0.1207(6) 0.4097(5) 0.0829(5) 0.0307(18) Uani 1 1 d . . . . .
H16 H -0.188726 0.377469 0.075186 0.037 Uiso 1 1 calc R U . . .
C17 C -0.0763(6) 0.5007(5) 0.0879(5) 0.0307(18) Uani 1 1 d . . . . .
C18 C 0.0235(6) 0.5490(5) 0.0984(5) 0.0317(19) Uani 1 1 d . . . . .
H18 H 0.054265 0.611955 0.101960 0.038 Uiso 1 1 calc R U . . .
C19 C -0.1334(6) 0.5491(5) 0.0876(5) 0.0310(19) Uani 1 1 d . . . . .
C20 C -0.2301(6) 0.5168(6) 0.0326(5) 0.0328(19) Uani 1 1 d . . . . .
H20 H -0.256249 0.469300 -0.006935 0.039 Uiso 1 1 calc R U . . .
C21 C -0.2877(6) 0.5548(5) 0.0362(4) 0.0297(18) Uani 1 1 d . . . . .
H21 H -0.353201 0.532377 -0.000545 0.036 Uiso 1 1 calc R U . . .
C22 C -0.2480(6) 0.6270(5) 0.0952(4) 0.0270(17) Uani 1 1 d . . . . .
C23 C -0.1515(6) 0.6591(6) 0.1487(5) 0.0319(18) Uani 1 1 d . . . . .
H23 H -0.124459 0.707155 0.188147 0.038 Uiso 1 1 calc R U . . .
C24 C -0.0941(5) 0.6210(6) 0.1446(5) 0.0315(19) Uani 1 1 d . . . . .
H24 H -0.028019 0.644236 0.180870 0.038 Uiso 1 1 calc R U . . .
C25 C -0.3110(6) 0.6686(5) 0.0977(5) 0.0273(17) Uani 1 1 d . . . . .
C27 C -0.0558(6) 0.2310(6) 0.1354(5) 0.036(2) Uani 1 1 d . . . . .
H27 H 0.015054 0.268303 0.158540 0.043 Uiso 1 1 calc R U . . .
C28 C -0.0990(7) 0.1433(6) 0.1440(5) 0.037(2) Uani 1 1 d . . . . .
H28 H -0.057619 0.122145 0.172542 0.044 Uiso 1 1 calc R U . . .
C29 C -0.2031(6) 0.0870(5) 0.1106(5) 0.0306(18) Uani 1 1 d . . . . .
C30 C -0.2625(6) 0.1194(5) 0.0664(5) 0.0335(19) Uani 1 1 d . . . . .
H30 H -0.333267 0.081201 0.042892 0.040 Uiso 1 1 calc R U . . .
C31 C -0.2199(6) 0.2049(6) 0.0567(5) 0.035(2) Uani 1 1 d . . . . .
H31 H -0.261591 0.223575 0.025014 0.041 Uiso 1 1 calc R U . . .
C32 C -0.1140(6) 0.2666(5) 0.0933(5) 0.0318(19) Uani 1 1 d . . . . .
C33 C -0.2503(7) -0.0088(6) 0.1181(5) 0.041(2) Uani 1 1 d . . . . .
O8 O 0.7963(18) 0.8455(15) 0.3179(9) 0.074(5) Uani 0.787(13) 1 d . U P B 1
N2 N 0.8653(12) 0.9919(9) 0.3669(9) 0.073(4) Uani 0.787(13) 1 d . U P B 1
C34 C 0.7860(14) 0.9051(10) 0.3312(9) 0.068(4) Uani 0.787(13) 1 d . U P B 1
H34 H 0.719786 0.894091 0.317008 0.081 Uiso 0.787(13) 1 calc R U P B 1
C35 C 0.9714(15) 1.0104(14) 0.3875(12) 0.099(5) Uani 0.787(13) 1 d . U P B 1
H35A H 0.973959 0.954566 0.392836 0.119 Uiso 0.787(13) 1 calc R U P B 1
H35B H 1.018067 1.056210 0.433469 0.119 Uiso 0.787(13) 1 calc R U P B 1
C36 C 1.0021(19) 1.0450(17) 0.3288(13) 0.124(8) Uani 0.787(13) 1 d . U P B 1
H36A H 1.070407 1.057286 0.341244 0.187 Uiso 0.787(13) 1 calc R U P B 1
H36B H 0.955775 0.999139 0.283631 0.187 Uiso 0.787(13) 1 calc R U P B 1
H36C H 0.999732 1.100433 0.324123 0.187 Uiso 0.787(13) 1 calc R U P B 1
C37 C 0.8428(15) 1.0607(10) 0.3902(10) 0.088(5) Uani 0.787(13) 1 d . U P B 1
H37A H 0.859725 1.108420 0.364409 0.106 Uiso 0.787(13) 1 calc R U P B 1
H37B H 0.769891 1.031193 0.376228 0.106 Uiso 0.787(13) 1 calc R U P B 1
C38 C 0.8942(18) 1.1007(14) 0.4629(12) 0.119(8) Uani 0.787(13) 1 d . U P B 1
H38A H 0.875664 1.144374 0.473680 0.178 Uiso 0.787(13) 1 calc R U P B 1
H38B H 0.876620 1.054279 0.488972 0.178 Uiso 0.787(13) 1 calc R U P B 1
H38C H 0.966592 1.131624 0.477135 0.178 Uiso 0.787(13) 1 calc R U P B 1
O8A O 0.776(8) 0.845(6) 0.295(4) 0.074(5) Uani 0.213(13) 1 d . U P B 2
N2A N 0.898(5) 0.996(4) 0.344(4) 0.074(10) Uani 0.213(13) 1 d . U P B 2
C34A C 0.832(5) 0.899(4) 0.305(4) 0.070(11) Uani 0.213(13) 1 d . U P B 2
H34A H 0.863279 0.888578 0.278188 0.084 Uiso 0.213(13) 1 calc R U P B 2
C35A C 0.934(5) 1.064(4) 0.318(4) 0.086(12) Uani 0.213(13) 1 d . U P B 2
H35C H 0.939395 1.117044 0.343676 0.103 Uiso 0.213(13) 1 calc R U P B 2
H35D H 0.886070 1.049464 0.267575 0.103 Uiso 0.213(13) 1 calc R U P B 2
C36A C 1.060(5) 1.097(6) 0.321(5) 0.12(2) Uani 0.213(13) 1 d . U P B 2
H36D H 1.081024 1.148863 0.300017 0.175 Uiso 0.213(13) 1 calc R U P B 2
H36E H 1.109192 1.114339 0.370645 0.175 Uiso 0.213(13) 1 calc R U P B 2
H36F H 1.055749 1.046609 0.294376 0.175 Uiso 0.213(13) 1 calc R U P B 2
C37A C 0.909(6) 1.012(5) 0.417(4) 0.083(12) Uani 0.213(13) 1 d . U P B 2
H37C H 0.870513 1.042441 0.416250 0.099 Uiso 0.213(13) 1 calc R U P B 2
H37D H 0.869083 0.950807 0.422521 0.099 Uiso 0.213(13) 1 calc R U P B 2
C38A C 0.978(8) 1.048(6) 0.471(5) 0.15(3) Uani 0.213(13) 1 d . U P B 2
H38D H 0.957301 1.045201 0.509466 0.229 Uiso 0.213(13) 1 calc R U P B 2
H38E H 1.017980 1.017733 0.478362 0.229 Uiso 0.213(13) 1 calc R U P B 2
H38F H 1.019431 1.110725 0.471997 0.229 Uiso 0.213(13) 1 calc R U P B 2
C39 C 0.6443(7) 0.4852(6) 0.2549(5) 0.037(2) Uani 1 1 d . . . . .
H39 H 0.706391 0.511653 0.296184 0.044 Uiso 1 1 calc R U . . .
C40 C 0.5801(7) 0.3918(6) 0.2390(5) 0.040(2) Uani 1 1 d . . . . .
H40 H 0.597855 0.357521 0.270057 0.048 Uiso 1 1 calc R U . . .
C41 C 0.4892(6) 0.3493(6) 0.1766(5) 0.0344(19) Uani 1 1 d . . . . .
C42 C 0.4677(6) 0.4054(6) 0.1346(5) 0.036(2) Uani 1 1 d . . . . .
H42 H 0.407544 0.380005 0.091873 0.043 Uiso 1 1 calc R U . . .
C43 C 0.5344(6) 0.4985(6) 0.1552(5) 0.035(2) Uani 1 1 d . . . . .
H43 H 0.516949 0.534605 0.126140 0.042 Uiso 1 1 calc R U . . .
C44 C 0.4190(7) 0.2515(6) 0.1521(5) 0.040(2) Uani 1 1 d . . . . .
H44 H 0.364181 0.229392 0.106362 0.048 Uiso 1 1 calc R U . . .
C45 C 0.4261(8) 0.1901(6) 0.1894(5) 0.048(2) Uani 1 1 d . . . . .
H45 H 0.480128 0.211967 0.235464 0.057 Uiso 1 1 calc R U . . .
C46 C 0.3555(7) 0.0912(6) 0.1634(5) 0.041(2) Uani 1 1 d . . . . .
C47 C 0.3571(8) 0.0374(7) 0.2130(6) 0.050(2) Uani 1 1 d . . . . .
H47 H 0.402707 0.064088 0.261819 0.060 Uiso 1 1 calc R U . . .
C48 C 0.2895(8) -0.0567(7) 0.1888(7) 0.058(3) Uani 1 1 d . . . . .
H48 H 0.289841 -0.091931 0.222687 0.069 Uiso 1 1 calc R U . . .
C49 C 0.2259(8) -0.0481(7) 0.0745(6) 0.049(2) Uani 1 1 d . . . . .
H49 H 0.181055 -0.077443 0.025884 0.059 Uiso 1 1 calc R U . . .
C50 C 0.2888(7) 0.0468(6) 0.0925(5) 0.045(2) Uani 1 1 d . . . . .
H50 H 0.285431 0.079419 0.056938 0.054 Uiso 1 1 calc R U . . .
C51 C 0.9381(6) 0.7134(6) 0.3529(5) 0.0294(18) Uani 1 1 d . . . . .
C52 C 1.0463(5) 0.7656(5) 0.3631(4) 0.0285(18) Uani 1 1 d . . . . .
C53 C 1.1170(6) 0.7447(6) 0.4089(5) 0.038(2) Uani 1 1 d . . . . .
H53 H 1.097070 0.698542 0.432733 0.046 Uiso 1 1 calc R U . . .
C54 C 1.2168(6) 0.7931(6) 0.4188(5) 0.037(2) Uani 1 1 d . . . . .
H54 H 1.264119 0.779378 0.450123 0.044 Uiso 1 1 calc R U . . .
C55 C 1.2493(6) 0.8616(5) 0.3836(4) 0.0271(17) Uani 1 1 d . . . . .
C56 C 1.1772(6) 0.8808(6) 0.3389(5) 0.0313(19) Uani 1 1 d . . . . .
H56 H 1.196297 0.926743 0.314758 0.038 Uiso 1 1 calc R U . . .
C57 C 1.0781(6) 0.8338(6) 0.3295(5) 0.035(2) Uani 1 1 d . . . . .
H57 H 1.031263 0.848802 0.299271 0.042 Uiso 1 1 calc R U . . .
C58 C 1.3550(6) 0.9097(5) 0.3938(4) 0.0255(17) Uani 1 1 d . . . . .
C59 C 1.4096(6) 0.8645(5) 0.4004(4) 0.0279(17) Uani 1 1 d . . . . .
H59 H 1.377065 0.801598 0.396990 0.034 Uiso 1 1 calc R U . . .
C60 C 1.5113(5) 0.9102(5) 0.4121(4) 0.0238(16) Uani 1 1 d . . . . .
C61 C 1.5578(5) 1.0026(5) 0.4171(4) 0.0243(16) Uani 1 1 d . . . . .
H61 H 1.626428 1.034569 0.426153 0.029 Uiso 1 1 calc R U . . .
C62 C 1.5053(5) 1.0496(5) 0.4089(4) 0.0262(17) Uani 1 1 d . . . . .
C63 C 1.4045(6) 1.0027(5) 0.3968(4) 0.0266(17) Uani 1 1 d . . . . .
H63 H 1.368718 1.034059 0.390524 0.032 Uiso 1 1 calc R U . . .
C64 C 1.5571(5) 1.1488(5) 0.4109(4) 0.0259(17) Uani 1 1 d . . . . .
C65 C 1.6285(6) 1.1837(5) 0.3854(5) 0.0305(18) Uani 1 1 d . . . . .
H65 H 1.643473 1.144908 0.364755 0.037 Uiso 1 1 calc R U . . .
C66 C 1.6794(6) 1.2769(5) 0.3898(5) 0.0321(19) Uani 1 1 d . . . . .
H66 H 1.729398 1.300316 0.372914 0.038 Uiso 1 1 calc R U . . .
C67 C 1.6574(6) 1.3350(5) 0.4186(4) 0.0289(18) Uani 1 1 d . . . . .
C68 C 1.5838(6) 1.2989(5) 0.4435(5) 0.0315(19) Uani 1 1 d . . . . .
H68 H 1.567785 1.337348 0.463313 0.038 Uiso 1 1 calc R U . . .
C69 C 1.5336(6) 1.2064(5) 0.4395(5) 0.0326(19) Uani 1 1 d . . . . .
H69 H 1.483390 1.182642 0.456133 0.039 Uiso 1 1 calc R U . . .
C70 C 1.7137(6) 1.4344(5) 0.4251(5) 0.0325(19) Uani 1 1 d . . . . .
C71 C 1.5663(5) 0.8610(5) 0.4173(4) 0.0254(17) Uani 1 1 d . . . . .
C72 C 1.5239(6) 0.7799(5) 0.3669(5) 0.0311(18) Uani 1 1 d . . . . .
H72 H 1.457535 0.754956 0.330548 0.037 Uiso 1 1 calc R U . . .
C73 C 1.5774(6) 0.7355(5) 0.3691(5) 0.0309(18) Uani 1 1 d . . . . .
H73 H 1.547645 0.681552 0.334244 0.037 Uiso 1 1 calc R U . . .
C74 C 1.6758(6) 0.7711(5) 0.4235(4) 0.0271(17) Uani 1 1 d . . . . .
C75 C 1.7170(6) 0.8493(6) 0.4746(5) 0.0331(19) Uani 1 1 d . . . . .
H75 H 1.781475 0.871677 0.512766 0.040 Uiso 1 1 calc R U . . .
C76 C 1.6648(6) 0.8963(6) 0.4710(5) 0.0317(18) Uani 1 1 d . . . . .
H76 H 1.696152 0.951734 0.504640 0.038 Uiso 1 1 calc R U . . .
C77 C 1.7318(6) 0.7216(5) 0.4264(5) 0.0295(18) Uani 1 1 d . . . . .
C78 C 0.9924(7) 0.5973(7) 0.5598(5) 0.042(2) Uani 1 1 d . . . . .
H78 H 0.974803 0.554457 0.519913 0.051 Uiso 1 1 calc R U . . .
C79 C 1.0704(7) 0.6123(7) 0.6247(5) 0.045(2) Uani 1 1 d . . . . .
H79 H 1.104408 0.579623 0.628431 0.053 Uiso 1 1 calc R U . . .
C80 C 1.0984(6) 0.6759(6) 0.6844(5) 0.038(2) Uani 1 1 d . . . . .
C81 C 1.0452(7) 0.7214(7) 0.6756(5) 0.048(2) Uani 1 1 d . . . . .
H81 H 1.061496 0.765251 0.714218 0.058 Uiso 1 1 calc R U . . .
C82 C 0.9679(7) 0.7012(6) 0.6093(5) 0.042(2) Uani 1 1 d . . . . .
H82 H 0.931593 0.731965 0.604493 0.050 Uiso 1 1 calc R U . . .
C83 C 1.1826(7) 0.6986(7) 0.7553(5) 0.043(2) Uani 1 1 d . . . . .
H83 H 1.204460 0.751340 0.788355 0.052 Uiso 1 1 calc R U . . .
C84 C 1.2295(7) 0.6546(7) 0.7770(5) 0.044(2) Uani 1 1 d . . . . .
H84 H 1.206210 0.599384 0.746254 0.053 Uiso 1 1 calc R U . . .
C85 C 1.3186(6) 0.6858(7) 0.8480(5) 0.042(2) Uani 1 1 d . . . . .
C86 C 1.3407(6) 0.6263(6) 0.8822(5) 0.038(2) Uani 1 1 d . . . . .
H86 H 1.297981 0.563248 0.861963 0.045 Uiso 1 1 calc R U . . .
C87 C 1.4260(6) 0.6587(6) 0.9465(5) 0.0345(19) Uani 1 1 d . . . . .
H87 H 1.439173 0.616265 0.969165 0.041 Uiso 1 1 calc R U . . .
C88 C 1.4690(7) 0.8074(7) 0.9461(5) 0.044(2) Uani 1 1 d . . . . .
H88 H 1.512153 0.870003 0.968115 0.052 Uiso 1 1 calc R U . . .
C89 C 1.3837(7) 0.7783(7) 0.8810(5) 0.047(2) Uani 1 1 d . . . . .
H89 H 1.370106 0.821252 0.859350 0.056 Uiso 1 1 calc R U . . .
O16 O 0.2684(15) 0.1229(13) 0.3513(12) 0.111(7) Uani 0.5 1 d D U P . .
N8 N 0.3213(14) 0.2667(12) 0.3404(9) 0.071(4) Uani 0.5 1 d D U P . .
C95 C 0.3052(16) 0.1840(13) 0.3278(13) 0.075(6) Uani 0.5 1 d D U P . .
H95 H 0.326580 0.171492 0.294493 0.090 Uiso 0.5 1 calc R U P . .
C96 C 0.2995(16) 0.3054(14) 0.3881(10) 0.069(6) Uani 0.5 1 d D U P . .
H96A H 0.252643 0.255897 0.401188 0.083 Uiso 0.5 1 calc R U P . .
H96B H 0.263802 0.335782 0.362493 0.083 Uiso 0.5 1 calc R U P . .
C97 C 0.3884(17) 0.3734(16) 0.4570(11) 0.072(6) Uani 0.5 1 d D U P . .
H97A H 0.363894 0.395214 0.485353 0.108 Uiso 0.5 1 calc R U P . .
H97B H 0.423501 0.344159 0.484232 0.108 Uiso 0.5 1 calc R U P . .
H97C H 0.434702 0.424344 0.445392 0.108 Uiso 0.5 1 calc R U P . .
C98 C 0.3696(19) 0.3324(17) 0.3025(13) 0.089(7) Uani 0.5 1 d D U P . .
H98A H 0.422456 0.324276 0.297621 0.107 Uiso 0.5 1 calc R U P . .
H98B H 0.400474 0.395041 0.329502 0.107 Uiso 0.5 1 calc R U P . .
C99 C 0.288(3) 0.314(2) 0.2303(14) 0.119(11) Uani 0.5 1 d D U P . .
H99A H 0.317172 0.355623 0.204004 0.179 Uiso 0.5 1 calc R U P . .
H99B H 0.258464 0.251805 0.204118 0.179 Uiso 0.5 1 calc R U P . .
H99C H 0.236580 0.322255 0.235857 0.179 Uiso 0.5 1 calc R U P . .
O17 O 1.0313(10) 0.5222(9) 0.2761(7) 0.061(2) Uani 0.5 1 d D . P . .
N9 N 1.1520(11) 0.5089(10) 0.3178(7) 0.061(2) Uani 0.5 1 d D . P . .
C100 C 1.2323(12) 0.5366(14) 0.3827(9) 0.061(2) Uani 0.5 1 d D . P . .
H10A H 1.222000 0.486049 0.405945 0.074 Uiso 0.5 1 calc R U P . .
H10B H 1.239138 0.586237 0.413710 0.074 Uiso 0.5 1 calc R U P . .
C101 C 1.1162(15) 0.4251(11) 0.2771(10) 0.061(2) Uani 0.5 1 d D . P . .
H10C H 1.090823 0.430506 0.227511 0.074 Uiso 0.5 1 calc R U P . .
H10D H 1.055764 0.384851 0.283443 0.074 Uiso 0.5 1 calc R U P . .
C102 C 1.1194(12) 0.5650(12) 0.2976(10) 0.061(2) Uani 0.5 1 d D . P . .
H102 H 1.158607 0.626801 0.299853 0.074 Uiso 0.5 1 calc R U P . .
C103 C 1.3325(13) 0.5705(14) 0.3710(10) 0.061(2) Uani 0.5 1 d D . P . .
H10E H 1.390396 0.590481 0.417031 0.092 Uiso 0.5 1 calc R U P . .
H10F H 1.325456 0.520924 0.340505 0.092 Uiso 0.5 1 calc R U P . .
H10G H 1.342541 0.620807 0.348246 0.092 Uiso 0.5 1 calc R U P . .
C104 C 1.1611(15) 0.3722(13) 0.2764(10) 0.061(2) Uani 0.5 1 d D . P . .
H10H H 1.112168 0.315575 0.239655 0.092 Uiso 0.5 1 calc R U P . .
H10I H 1.218958 0.405355 0.266083 0.092 Uiso 0.5 1 calc R U P . .
H10J H 1.183362 0.359001 0.322871 0.092 Uiso 0.5 1 calc R U P . .
C105 C 0.5625(8) 0.9592(7) 0.1873(6) 0.052(3) Uani 1 1 d . . . . .
H10 H 0.582041 0.918291 0.170493 0.063 Uiso 1 1 calc R U . . .
Cl1 Cl 0.6713(3) 1.0683(2) 0.22995(18) 0.0813(10) Uani 1 1 d . . . . .
Cl2 Cl 0.5159(3) 0.9167(2) 0.24887(19) 0.0821(10) Uani 1 1 d . . . . .
Cl3 Cl 0.4700(3) 0.9643(2) 0.11236(18) 0.0758(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 O2 2.237(5) . ?
Cd1 O6 2.265(6) 1_665 ?
Cd1 N6 2.344(7) 1_454 ?
Cd1 O4 2.387(5) 1_655 ?
Cd1 O1 2.424(6) . ?
Cd1 O5 2.519(6) 1_655 ?
Cd1 C25 2.738(8) 1_655 ?
Cd2 O8A 2.20(9) . ?
Cd2 O3 2.227(5) . ?
Cd2 O9 2.229(6) . ?
Cd2 O8 2.25(2) . ?
Cd2 N3 2.337(7) . ?
Cd2 O4 2.354(5) 1_655 ?
Cd2 O13 2.415(6) 1_455 ?
Cd3 O10 2.188(6) . ?
Cd3 N5 2.291(7) . ?
Cd3 O11 2.309(6) 1_445 ?
Cd3 O14 2.339(6) 1_455 ?
Cd3 O12 2.374(6) 1_445 ?
Cd3 O13 2.378(5) 1_455 ?
Cd3 C70 2.691(8) 1_445 ?
Cd3 C77 2.697(8) 1_455 ?
O2 C6 1.247(9) . ?
O3 C6 1.260(9) . ?
O4 C25 1.287(10) . ?
O5 C25 1.226(10) . ?
O6 C33 1.262(11) . ?
O7 C33 1.252(12) . ?
O9 C51 1.250(10) . ?
O10 C51 1.242(10) . ?
O11 C70 1.256(10) . ?
O12 C70 1.258(10) . ?
O13 C77 1.257(10) . ?
O14 C77 1.266(10) . ?
N3 C39 1.337(11) . ?
N3 C43 1.364(11) . ?
N4 C49 1.310(13) . ?
N4 C48 1.320(14) . ?
N5 C82 1.321(11) . ?
N5 C78 1.344(11) . ?
N6 C87 1.332(11) . ?
N6 C88 1.356(11) . ?
O1 C1 1.248(12) . ?
C1 N1 1.319(13) . ?
C1 N1A 1.34(2) . ?
N1 C2 1.445(18) . ?
N1 C4 1.511(17) . ?
C2 C3 1.48(2) . ?
C4 C5 1.42(2) . ?
N1A C2A 1.46(3) . ?
N1A C4A 1.53(2) . ?
C2A C3A 1.48(3) . ?
C4A C5A 1.42(3) . ?
C6 C7 1.517(10) . ?
C7 C8 1.375(11) . ?
C7 C12 1.395(11) . ?
C8 C9 1.375(11) . ?
C9 C10 1.388(11) . ?
C10 C11 1.387(11) . ?
C10 C13 1.492(10) . ?
C11 C12 1.388(11) . ?
C13 C14 1.389(11) . ?
C13 C18 1.407(11) . ?
C14 C15 1.414(11) . ?
C15 C16 1.405(11) . ?
C15 C32 1.472(11) . ?
C16 C17 1.360(11) . ?
C17 C18 1.385(11) . ?
C17 C19 1.506(10) . ?
C19 C24 1.384(12) . ?
C19 C20 1.394(11) . ?
C20 C21 1.389(11) . ?
C21 C22 1.412(11) . ?
C22 C23 1.381(11) . ?
C22 C25 1.513(10) . ?
C23 C24 1.391(11) . ?
C27 C28 1.383(11) . ?
C27 C32 1.412(11) . ?
C28 C29 1.383(11) . ?
C29 C30 1.402(11) . ?
C29 C33 1.498(11) . ?
C30 C31 1.361(11) . ?
C31 C32 1.419(11) . ?
O8 C34 1.14(3) . ?
N2 C34 1.373(19) . ?
N2 C37 1.49(2) . ?
N2 C35 1.51(3) . ?
C35 C36 1.52(3) . ?
C37 C38 1.38(2) . ?
O8A C34A 0.90(11) . ?
N2A C35A 1.29(9) . ?
N2A C37A 1.45(10) . ?
N2A C34A 1.48(8) . ?
C35A C36A 1.85(10) . ?
C37A C38A 1.14(10) . ?
C39 C40 1.390(12) . ?
C40 C41 1.395(12) . ?
C41 C42 1.392(12) . ?
C41 C44 1.456(12) . ?
C42 C43 1.385(12) . ?
C44 C45 1.344(13) . ?
C45 C46 1.471(13) . ?
C46 C50 1.378(13) . ?
C46 C47 1.403(13) . ?
C47 C48 1.401(14) . ?
C49 C50 1.403(13) . ?
C51 C52 1.508(10) . ?
C52 C57 1.374(11) . ?
C52 C53 1.401(11) . ?
C53 C54 1.389(11) . ?
C54 C55 1.402(11) . ?
C55 C56 1.391(11) . ?
C55 C58 1.472(10) . ?
C56 C57 1.380(11) . ?
C58 C63 1.398(10) . ?
C58 C59 1.402(11) . ?
C59 C60 1.403(10) . ?
C60 C61 1.382(10) . ?
C60 C71 1.468(10) . ?
C61 C62 1.394(10) . ?
C62 C63 1.388(10) . ?
C62 C64 1.498(10) . ?
C64 C65 1.365(11) . ?
C64 C69 1.390(11) . ?
C65 C66 1.397(11) . ?
C66 C67 1.382(11) . ?
C67 C68 1.386(11) . ?
C67 C70 1.485(11) . ?
C68 C69 1.387(11) . ?
C71 C76 1.398(11) . ?
C71 C72 1.400(11) . ?
C72 C73 1.389(11) . ?
C73 C74 1.401(11) . ?
C74 C75 1.377(12) . ?
C74 C77 1.495(11) . ?
C75 C76 1.402(11) . ?
C78 C79 1.384(12) . ?
C79 C80 1.392(13) . ?
C80 C81 1.380(13) . ?
C80 C83 1.479(12) . ?
C81 C82 1.378(12) . ?
C83 C84 1.284(13) . ?
C84 C85 1.493(13) . ?
C85 C86 1.363(13) . ?
C85 C89 1.393(14) . ?
C86 C87 1.379(12) . ?
C88 C89 1.397(13) . ?
O16 C95 1.170(17) . ?
N8 C95 1.305(16) . ?
N8 C96 1.403(16) . ?
N8 C98 1.489(16) . ?
C96 C97 1.518(17) . ?
C98 C99 1.490(18) . ?
O17 C102 1.171(15) . ?
N9 C102 1.305(15) . ?
N9 C100 1.358(15) . ?
N9 C101 1.369(15) . ?
C100 C103 1.598(17) . ?
C101 C104 1.404(17) . ?
C105 Cl2 1.739(11) . ?
C105 Cl3 1.763(11) . ?
C105 Cl1 1.766(11) . ?

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 O6 94.9(2) . 1_665 ?
O2 Cd1 N6 88.4(2) . 1_454 ?
O6 Cd1 N6 84.8(2) 1_665 1_454 ?
O2 Cd1 O4 94.66(19) . 1_655 ?
O6 Cd1 O4 140.6(2) 1_665 1_655 ?
N6 Cd1 O4 133.6(2) 1_454 1_655 ?
O2 Cd1 O1 173.5(2) . . ?
O6 Cd1 O1 88.7(2) 1_665 . ?
N6 Cd1 O1 97.2(2) 1_454 . ?
O4 Cd1 O1 79.2(2) 1_655 . ?
O2 Cd1 O5 102.7(2) . 1_655 ?
O6 Cd1 O5 156.8(2) 1_665 1_655 ?
N6 Cd1 O5 80.7(2) 1_454 1_655 ?
O4 Cd1 O5 53.48(19) 1_655 1_655 ?
O1 Cd1 O5 75.4(2) . 1_655 ?
O2 Cd1 C25 105.4(2) . 1_655 ?
O6 Cd1 C25 156.5(2) 1_665 1_655 ?
N6 Cd1 C25 107.1(2) 1_454 1_655 ?
O4 Cd1 C25 28.0(2) 1_655 1_655 ?
O1 Cd1 C25 70.1(2) . 1_655 ?
O5 Cd1 C25 26.5(2) 1_655 1_655 ?
O8A Cd2 O3 88(3) . . ?
O8A Cd2 O9 87(3) . . ?
O3 Cd2 O9 175.2(2) . . ?
O3 Cd2 O8 96.2(7) . . ?
O9 Cd2 O8 79.7(7) . . ?
O8A Cd2 N3 170(3) . . ?
O3 Cd2 N3 81.5(2) . . ?
O9 Cd2 N3 102.9(3) . . ?
O8 Cd2 N3 170.9(7) . . ?
O3 Cd2 O4 88.1(2) . 1_655 ?
O9 Cd2 O4 89.7(2) . 1_655 ?
O8 Cd2 O4 93.4(6) . 1_655 ?
N3 Cd2 O4 95.3(2) . 1_655 ?
O3 Cd2 O13 92.2(2) . 1_455 ?
O9 Cd2 O13 89.9(2) . 1_455 ?
O8 Cd2 O13 85.8(6) . 1_455 ?
N3 Cd2 O13 85.5(2) . 1_455 ?
O4 Cd2 O13 179.1(2) 1_655 1_455 ?
O10 Cd3 N5 93.1(3) . . ?
O10 Cd3 O11 141.1(3) . 1_445 ?
N5 Cd3 O11 96.9(2) . 1_445 ?
O10 Cd3 O14 112.6(2) . 1_455 ?
N5 Cd3 O14 90.1(2) . 1_455 ?
O11 Cd3 O14 104.9(2) 1_445 1_455 ?
O10 Cd3 O12 86.7(2) . 1_445 ?
N5 Cd3 O12 91.9(2) . 1_445 ?
O11 Cd3 O12 55.6(2) 1_445 1_445 ?
O14 Cd3 O12 160.5(2) 1_455 1_445 ?
O10 Cd3 O13 97.3(2) . 1_455 ?
N5 Cd3 O13 145.6(2) . 1_455 ?
O11 Cd3 O13 95.2(2) 1_445 1_455 ?
O14 Cd3 O13 55.64(19) 1_455 1_455 ?
O12 Cd3 O13 121.3(2) 1_445 1_455 ?
O10 Cd3 C70 114.2(3) . 1_445 ?
N5 Cd3 C70 94.1(3) . 1_445 ?
O11 Cd3 C70 27.8(2) 1_445 1_445 ?
O14 Cd3 C70 132.7(3) 1_455 1_445 ?
O12 Cd3 C70 27.9(2) 1_445 1_445 ?
O13 Cd3 C70 110.9(2) 1_455 1_445 ?
O10 Cd3 C77 108.5(2) . 1_455 ?
N5 Cd3 C77 118.1(3) . 1_455 ?
O11 Cd3 C77 99.6(2) 1_445 1_455 ?
O14 Cd3 C77 28.0(2) 1_455 1_455 ?
O12 Cd3 C77 144.6(2) 1_445 1_455 ?
O13 Cd3 C77 27.8(2) 1_455 1_455 ?
C70 Cd3 C77 124.1(2) 1_445 1_455 ?
C6 O2 Cd1 128.7(5) . . ?
C6 O3 Cd2 141.8(5) . . ?
C25 O4 Cd2 121.9(5) . 1_455 ?
C25 O4 Cd1 91.3(4) . 1_455 ?
Cd2 O4 Cd1 119.7(2) 1_455 1_455 ?
C25 O5 Cd1 86.8(5) . 1_455 ?
C33 O6 Cd1 101.7(6) . 1_445 ?
C51 O9 Cd2 143.5(6) . . ?
C51 O10 Cd3 134.1(6) . . ?
C70 O11 Cd3 93.3(5) . 1_665 ?
C70 O12 Cd3 90.2(5) . 1_665 ?
C77 O13 Cd3 90.4(5) . 1_655 ?
C77 O13 Cd2 127.7(5) . 1_655 ?
Cd3 O13 Cd2 116.7(2) 1_655 1_655 ?
C77 O14 Cd3 92.0(5) . 1_655 ?
C39 N3 C43 115.5(7) . . ?
C39 N3 Cd2 121.7(6) . . ?
C43 N3 Cd2 121.3(5) . . ?
C49 N4 C48 117.4(9) . . ?
C82 N5 C78 117.0(8) . . ?
C82 N5 Cd3 123.1(6) . . ?
C78 N5 Cd3 119.9(6) . . ?
C87 N6 C88 117.6(8) . . ?
C87 N6 Cd1 123.1(6) . 1_656 ?
C88 N6 Cd1 119.4(6) . 1_656 ?
C1 O1 Cd1 112.2(7) . . ?
O1 C1 N1 128.0(13) . . ?
O1 C1 N1A 111(3) . . ?
C1 N1 C2 120.7(13) . . ?
C1 N1 C4 119.5(13) . . ?
C2 N1 C4 119.8(11) . . ?
N1 C2 C3 111.5(15) . . ?
C5 C4 N1 113.2(15) . . ?
C1 N1A C2A 123(5) . . ?
C1 N1A C4A 123(4) . . ?
C2A N1A C4A 114(3) . . ?
N1A C2A C3A 111(3) . . ?
C5A C4A N1A 113(3) . . ?
O2 C6 O3 126.6(7) . . ?
O2 C6 C7 118.2(7) . . ?
O3 C6 C7 115.2(7) . . ?
C8 C7 C12 118.5(7) . . ?
C8 C7 C6 120.0(7) . . ?
C12 C7 C6 121.5(7) . . ?
C9 C8 C7 120.6(8) . . ?
C8 C9 C10 121.9(8) . . ?
C11 C10 C9 117.5(7) . . ?
C11 C10 C13 121.8(7) . . ?
C9 C10 C13 120.6(7) . . ?
C10 C11 C12 121.0(7) . . ?
C11 C12 C7 120.5(8) . . ?
C14 C13 C18 118.9(7) . . ?
C14 C13 C10 120.2(7) . . ?
C18 C13 C10 120.7(7) . . ?
C13 C14 C15 120.9(7) . . ?
C16 C15 C14 117.4(7) . . ?
C16 C15 C32 120.8(7) . . ?
C14 C15 C32 121.5(7) . . ?
C17 C16 C15 122.4(7) . . ?
C16 C17 C18 119.7(7) . . ?
C16 C17 C19 119.7(7) . . ?
C18 C17 C19 120.5(7) . . ?
C17 C18 C13 120.7(7) . . ?
C24 C19 C20 119.7(7) . . ?
C24 C19 C17 120.3(7) . . ?
C20 C19 C17 119.9(8) . . ?
C21 C20 C19 120.1(8) . . ?
C20 C21 C22 120.0(7) . . ?
C23 C22 C21 119.2(7) . . ?
C23 C22 C25 121.5(7) . . ?
C21 C22 C25 119.3(7) . . ?
C22 C23 C24 120.5(8) . . ?
C19 C24 C23 120.5(7) . . ?
O5 C25 O4 123.2(7) . . ?
O5 C25 C22 119.7(8) . . ?
O4 C25 C22 117.0(7) . . ?
O5 C25 Cd1 66.7(4) . 1_455 ?
O4 C25 Cd1 60.6(4) . 1_455 ?
C22 C25 Cd1 154.6(5) . 1_455 ?
C28 C27 C32 122.6(8) . . ?
C29 C28 C27 119.9(8) . . ?
C28 C29 C30 118.8(7) . . ?
C28 C29 C33 120.3(8) . . ?
C30 C29 C33 120.8(8) . . ?
C31 C30 C29 121.3(8) . . ?
C30 C31 C32 121.6(8) . . ?
C27 C32 C31 115.7(7) . . ?
C27 C32 C15 122.4(7) . . ?
C31 C32 C15 122.0(7) . . ?
O7 C33 O6 122.1(8) . . ?
O7 C33 C29 121.2(8) . . ?
O6 C33 C29 116.7(8) . . ?
C34 O8 Cd2 145(2) . . ?
C34 N2 C37 118.3(16) . . ?
C34 N2 C35 118.4(17) . . ?
C37 N2 C35 123.0(14) . . ?
O8 C34 N2 124(2) . . ?
N2 C35 C36 108(2) . . ?
C38 C37 N2 114.4(18) . . ?
C34A O8A Cd2 140(10) . . ?
C35A N2A C37A 120(6) . . ?
C35A N2A C34A 126(7) . . ?
C37A N2A C34A 113(6) . . ?
O8A C34A N2A 148(10) . . ?
N2A C35A C36A 115(7) . . ?
C38A C37A N2A 132(9) . . ?
N3 C39 C40 124.7(8) . . ?
C39 C40 C41 119.5(8) . . ?
C42 C41 C40 116.4(8) . . ?
C42 C41 C44 119.0(8) . . ?
C40 C41 C44 124.5(8) . . ?
C43 C42 C41 120.6(8) . . ?
N3 C43 C42 123.2(8) . . ?
C45 C44 C41 125.4(9) . . ?
C44 C45 C46 124.8(9) . . ?
C50 C46 C47 117.1(9) . . ?
C50 C46 C45 124.2(9) . . ?
C47 C46 C45 118.7(9) . . ?
C48 C47 C46 119.0(10) . . ?
N4 C48 C47 123.3(10) . . ?
N4 C49 C50 124.4(10) . . ?
C46 C50 C49 118.8(9) . . ?
O10 C51 O9 126.6(7) . . ?
O10 C51 C52 116.6(7) . . ?
O9 C51 C52 116.8(7) . . ?
C57 C52 C53 118.8(7) . . ?
C57 C52 C51 122.0(7) . . ?
C53 C52 C51 119.1(7) . . ?
C54 C53 C52 119.3(8) . . ?
C53 C54 C55 122.2(8) . . ?
C56 C55 C54 117.0(7) . . ?
C56 C55 C58 122.3(7) . . ?
C54 C55 C58 120.7(7) . . ?
C57 C56 C55 121.2(7) . . ?
C52 C57 C56 121.5(8) . . ?
C63 C58 C59 117.6(7) . . ?
C63 C58 C55 120.8(7) . . ?
C59 C58 C55 121.5(7) . . ?
C58 C59 C60 122.0(7) . . ?
C61 C60 C59 118.1(7) . . ?
C61 C60 C71 120.8(6) . . ?
C59 C60 C71 121.0(7) . . ?
C60 C61 C62 121.5(7) . . ?
C63 C62 C61 119.2(7) . . ?
C63 C62 C64 120.9(7) . . ?
C61 C62 C64 119.8(6) . . ?
C62 C63 C58 121.4(7) . . ?
C65 C64 C69 119.4(7) . . ?
C65 C64 C62 120.3(7) . . ?
C69 C64 C62 120.3(7) . . ?
C64 C65 C66 120.2(8) . . ?
C67 C66 C65 121.0(7) . . ?
C66 C67 C68 118.4(7) . . ?
C66 C67 C70 120.9(7) . . ?
C68 C67 C70 120.6(7) . . ?
C67 C68 C69 120.6(8) . . ?
C68 C69 C64 120.4(7) . . ?
O11 C70 O12 120.8(7) . . ?
O11 C70 C67 119.7(7) . . ?
O12 C70 C67 119.5(8) . . ?
O11 C70 Cd3 59.0(4) . 1_665 ?
O12 C70 Cd3 61.9(4) . 1_665 ?
C67 C70 Cd3 178.0(6) . 1_665 ?
C76 C71 C72 118.0(7) . . ?
C76 C71 C60 120.7(7) . . ?
C72 C71 C60 121.2(7) . . ?
C73 C72 C71 121.6(8) . . ?
C72 C73 C74 119.9(8) . . ?
C75 C74 C73 118.9(7) . . ?
C75 C74 C77 121.6(7) . . ?
C73 C74 C77 119.4(7) . . ?
C74 C75 C76 121.3(8) . . ?
C71 C76 C75 120.1(8) . . ?
O13 C77 O14 121.5(7) . . ?
O13 C77 C74 120.4(7) . . ?
O14 C77 C74 118.0(8) . . ?
O13 C77 Cd3 61.8(4) . 1_655 ?
O14 C77 Cd3 60.1(4) . 1_655 ?
C74 C77 Cd3 171.1(5) . 1_655 ?
N5 C78 C79 122.3(9) . . ?
C78 C79 C80 119.9(9) . . ?
C81 C80 C79 117.3(8) . . ?
C81 C80 C83 118.9(9) . . ?
C79 C80 C83 123.8(9) . . ?
C82 C81 C80 118.9(9) . . ?
N5 C82 C81 124.6(9) . . ?
C84 C83 C80 127.7(10) . . ?
C83 C84 C85 124.1(10) . . ?
C86 C85 C89 117.6(9) . . ?
C86 C85 C84 122.2(9) . . ?
C89 C85 C84 120.2(9) . . ?
C85 C86 C87 119.9(9) . . ?
N6 C87 C86 123.7(8) . . ?
N6 C88 C89 121.1(9) . . ?
C85 C89 C88 120.1(9) . . ?
C95 N8 C96 127.6(18) . . ?
C95 N8 C98 120.0(18) . . ?
C96 N8 C98 112.4(17) . . ?
O16 C95 N8 131(2) . . ?
N8 C96 C97 117.2(18) . . ?
N8 C98 C99 107.2(18) . . ?
C102 N9 C100 118.6(16) . . ?
C102 N9 C101 125.5(15) . . ?
C100 N9 C101 115.8(16) . . ?
N9 C100 C103 108.9(14) . . ?
N9 C101 C104 132.5(18) . . ?
O17 C102 N9 105.6(16) . . ?
Cl2 C105 Cl3 111.3(6) . . ?
Cl2 C105 Cl1 109.3(6) . . ?
Cl3 C105 Cl1 110.5(5) . . ?

_refine_diff_density_max         4.731
_refine_diff_density_min         -1.357
_refine_diff_density_rms         0.160


loop_
_publcif_info_exptl_table_extra_item
sin_theta_over_lambda_max

loop_
_publcif_info_exptl_table_header_item
?

_publcif_funding_html            
;
;


####################################################################### 
# 
# 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_CD3-BPE-DMF
_database_code_depnum_ccdc_archive 'CCDC 1978518'
loop_
_audit_author_name
_audit_author_address
'Wen-Hua Zhang'
;Soochow University
China
;

_audit_update_record             
;
2020-01-17 deposited with the CCDC.	2020-04-28 downloaded from the CCDC.
;
_publcif_datablock.id            {13ba9c73-5246-468e-a6f9-301a9a28a1e4}

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'C69 H49 Cd3 N3 O14, C0.75 H1.75 N0.25 O0.25 [+ solvent]'
_chemical_formula_sum            'C69.75 H50.75 Cd3 N3.25 O14.25'
_chemical_formula_weight         1499.58

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                   16.713(3)
_cell_length_b                   16.927(2)
_cell_length_c                   17.944(3)
_cell_angle_alpha                65.931(4)
_cell_angle_beta                 77.105(4)
_cell_angle_gamma                62.489(4)
_cell_volume                     4107.3(11)
_cell_formula_units_Z            2
_cell_measurement_temperature    205(2)
_cell_measurement_reflns_used    9871
_cell_measurement_theta_min      2.30
_cell_measurement_theta_max      28.21
_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.213
_exptl_crystal_F_000             1500
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    0.823
_shelx_estimated_absorpt_T_min   0.922
_shelx_estimated_absorpt_T_max   0.960
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.921
_exptl_absorpt_correction_T_max  0.960
_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      205(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker D8 Quest'
_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            33818
_diffrn_reflns_av_unetI/netI     0.2162
_diffrn_reflns_av_R_equivalents  0.0935
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         2.378
_diffrn_reflns_theta_max         28.431
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.906
_diffrn_measured_fraction_theta_full 0.961
_diffrn_reflns_Laue_measured_fraction_max 0.906
_diffrn_reflns_Laue_measured_fraction_full 0.961
_diffrn_reflns_point_group_measured_fraction_max 0.906
_diffrn_reflns_point_group_measured_fraction_full 0.961
_reflns_number_total             18754
_reflns_number_gt                8468
_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 D8 Quest'
_computing_cell_refinement       'Bruker D8 Quest'
_computing_data_reduction        'Bruker D8 Quest'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'SHELXL-2013 (Sheldrick, 2013)'
_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)+(0.1197P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         18754
_refine_ls_number_parameters     811
_refine_ls_number_restraints     4
_refine_ls_R_factor_all          0.1970
_refine_ls_R_factor_gt           0.0899
_refine_ls_wR_factor_ref         0.2749
_refine_ls_wR_factor_gt          0.2295
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_restrained_S_all      1.053
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd 0.51144(4) 0.72326(4) 0.09539(4) 0.0313(2) Uani 1 1 d . . . . .
Cd2 Cd 0.67110(5) 0.52871(4) 0.25172(5) 0.0376(2) Uani 1 1 d . . . . .
Cd3 Cd 0.80410(5) 0.33925(5) 0.43214(5) 0.0377(2) Uani 1 1 d . . . . .
O1 O 0.5504(4) 0.7816(4) 0.1679(4) 0.0380(16) Uani 1 1 d . . . . .
O2 O 0.6814(4) 0.6610(4) 0.2228(4) 0.0432(18) Uani 1 1 d . . . . .
O3 O 0.5378(5) 1.5978(5) 0.0494(5) 0.052(2) Uani 1 1 d . . . . .
O4 O 0.6457(4) 1.5780(4) 0.1164(4) 0.0353(16) Uani 1 1 d . . . . .
O5 O 1.3740(4) 0.8747(5) 0.0579(5) 0.052(2) Uani 1 1 d . . . . .
O6 O 1.3679(4) 0.7391(5) 0.1257(5) 0.055(2) Uani 1 1 d . . . . .
O7 O 0.6494(4) 0.4015(4) 0.2822(4) 0.0451(18) Uani 1 1 d . . . . .
O8 O 0.7571(5) 0.2803(4) 0.3684(4) 0.0446(18) Uani 1 1 d . . . . .
O9 O -0.0547(5) 0.3262(6) 0.3972(5) 0.072(3) Uani 1 1 d . . . . .
O10 O -0.0563(5) 0.1875(6) 0.4604(5) 0.073(3) Uani 1 1 d . . . . .
O11 O 0.6849(5) -0.5111(4) 0.3915(4) 0.0476(19) Uani 1 1 d . . . . .
O12 O 0.7689(4) -0.5345(4) 0.4820(4) 0.0488(19) Uani 1 1 d . . . . .
O13 O 0.5101(4) 0.5974(4) 0.2553(4) 0.0448(18) Uani 1 1 d . . . . .
O14 O 0.8270(5) 0.4529(5) 0.2455(6) 0.089(3) Uani 1 1 d . . . . .
H14A H 0.852530 0.402332 0.236349 0.107 Uiso 1 1 d R U . . .
H14B H 0.857480 0.476362 0.252589 0.107 Uiso 1 1 d R U . . .
N1 N 0.5725(5) 0.8082(5) -0.0225(5) 0.0352(19) Uani 1 1 d . . . . .
N2 N 0.7555(6) 1.2513(5) -0.4445(5) 0.043(2) Uani 1 1 d . . . . .
N3 N 0.4391(6) 0.5034(6) 0.3378(6) 0.050(2) Uani 1 1 d . . . . .
C1 C 0.5771(7) 0.8832(7) -0.0196(6) 0.043(3) Uani 1 1 d . . . . .
H1 H 0.554836 0.897210 0.028601 0.052 Uiso 1 1 calc R U . . .
C2 C 0.6116(7) 0.9422(7) -0.0811(6) 0.043(3) Uani 1 1 d . . . . .
H2 H 0.615116 0.992348 -0.073732 0.051 Uiso 1 1 calc R U . . .
C3 C 0.6402(7) 0.9263(7) -0.1522(6) 0.042(3) Uani 1 1 d . . . . .
C4 C 0.6372(8) 0.8465(8) -0.1563(7) 0.060(4) Uani 1 1 d . . . . .
H4 H 0.658519 0.830900 -0.203778 0.072 Uiso 1 1 calc R U . . .
C5 C 0.6026(8) 0.7906(8) -0.0894(7) 0.058(3) Uani 1 1 d . . . . .
H5 H 0.600953 0.737565 -0.093174 0.069 Uiso 1 1 calc R U . . .
C6 C 0.6760(7) 0.9845(7) -0.2224(6) 0.040(3) Uani 1 1 d . . . . .
H6 H 0.708173 0.959460 -0.263684 0.048 Uiso 1 1 calc R U . . .
C7 C 0.6665(6) 1.0696(7) -0.2323(6) 0.038(2) Uani 1 1 d . . . . .
H7 H 0.637207 1.092342 -0.189288 0.046 Uiso 1 1 calc R U . . .
C8 C 0.6981(6) 1.1336(7) -0.3055(5) 0.034(2) Uani 1 1 d . . . . .
C9 C 0.7605(7) 1.0990(7) -0.3620(6) 0.052(3) Uani 1 1 d . . . . .
H9 H 0.786598 1.033497 -0.352702 0.062 Uiso 1 1 calc R U . . .
C10 C 0.7850(7) 1.1589(7) -0.4312(6) 0.049(3) Uani 1 1 d . . . . .
H10 H 0.823735 1.134237 -0.470685 0.058 Uiso 1 1 calc R U . . .
C11 C 0.7018(7) 1.2814(8) -0.3852(7) 0.053(3) Uani 1 1 d . . . . .
H11 H 0.682244 1.345567 -0.391800 0.064 Uiso 1 1 calc R U . . .
C12 C 0.6741(7) 1.2261(7) -0.3169(6) 0.052(3) Uani 1 1 d . . . . .
H12 H 0.637950 1.251421 -0.276850 0.062 Uiso 1 1 calc R U . . .
C13 C 0.6281(6) 0.7468(6) 0.1956(5) 0.028(2) Uani 1 1 d . . . . .
C14 C 0.6622(6) 0.8162(6) 0.1945(6) 0.038(2) Uani 1 1 d . . . . .
C15 C 0.7444(7) 0.7798(7) 0.2316(7) 0.057(3) Uani 1 1 d . . . . .
H15 H 0.772729 0.714395 0.261711 0.069 Uiso 1 1 calc R U . . .
C16 C 0.7830(7) 0.8381(7) 0.2245(8) 0.059(3) Uani 1 1 d . . . . .
H16 H 0.836396 0.812964 0.251335 0.071 Uiso 1 1 calc R U . . .
C17 C 0.7426(6) 0.9379(7) 0.1762(7) 0.041(3) Uani 1 1 d . . . . .
C18 C 0.6587(6) 0.9727(6) 0.1452(6) 0.041(3) Uani 1 1 d . . . . .
H18 H 0.628837 1.038340 0.116676 0.049 Uiso 1 1 calc R U . . .
C19 C 0.6184(6) 0.9149(7) 0.1549(6) 0.043(3) Uani 1 1 d . . . . .
H19 H 0.560710 0.941545 0.134931 0.051 Uiso 1 1 calc R U . . .
C20 C 0.6120(6) 1.5454(6) 0.0840(6) 0.031(2) Uani 1 1 d . . . . .
C21 C 0.6605(6) 1.4460(6) 0.0876(6) 0.033(2) Uani 1 1 d . . . . .
C22 C 0.6185(7) 1.4028(6) 0.0674(6) 0.043(3) Uani 1 1 d . . . . .
H22 H 0.559417 1.438385 0.048843 0.052 Uiso 1 1 calc R U . . .
C23 C 0.6643(7) 1.3066(7) 0.0749(6) 0.046(3) Uani 1 1 d . . . . .
H23 H 0.635755 1.278498 0.060604 0.055 Uiso 1 1 calc R U . . .
C24 C 0.7517(6) 1.2524(6) 0.1032(6) 0.035(2) Uani 1 1 d . . . . .
C25 C 0.7926(6) 1.2977(6) 0.1201(6) 0.039(2) Uani 1 1 d . . . . .
H25 H 0.852276 1.262692 0.137213 0.046 Uiso 1 1 calc R U . . .
C26 C 0.7486(6) 1.3935(6) 0.1126(6) 0.037(2) Uani 1 1 d . . . . .
H26 H 0.778589 1.422050 0.124405 0.044 Uiso 1 1 calc R U . . .
C27 C 1.3304(6) 0.8281(7) 0.0917(5) 0.030(2) Uani 1 1 d . . . . .
C28 C 1.2294(6) 0.8754(6) 0.0971(6) 0.031(2) Uani 1 1 d . . . . .
C29 C 1.1838(7) 0.9700(7) 0.0584(7) 0.050(3) Uani 1 1 d . . . . .
H29 H 1.215688 1.007520 0.028194 0.060 Uiso 1 1 calc R U . . .
C30 C 1.0878(7) 1.0130(7) 0.0632(7) 0.048(3) Uani 1 1 d . . . . .
H30 H 1.057842 1.078015 0.032562 0.058 Uiso 1 1 calc R U . . .
C31 C 1.0381(6) 0.9653(6) 0.1093(6) 0.032(2) Uani 1 1 d . . . . .
C32 C 1.0852(7) 0.8664(7) 0.1524(8) 0.059(3) Uani 1 1 d . . . . .
H32 H 1.053562 0.829595 0.185558 0.071 Uiso 1 1 calc R U . . .
C33 C 1.1783(7) 0.8255(7) 0.1447(7) 0.049(3) Uani 1 1 d . . . . .
H33 H 1.208810 0.759987 0.173401 0.058 Uiso 1 1 calc R U . . .
C34 C 0.7955(6) 0.9947(6) 0.1566(6) 0.032(2) Uani 1 1 d . . . . .
C35 C 0.7506(6) 1.0937(6) 0.1413(6) 0.034(2) Uani 1 1 d . . . . .
H35 H 0.687375 1.122108 0.148261 0.040 Uiso 1 1 calc R U . . .
C36 C 0.7989(6) 1.1499(6) 0.1159(6) 0.032(2) Uani 1 1 d . . . . .
C37 C 0.8918(6) 1.1061(6) 0.1044(5) 0.030(2) Uani 1 1 d . . . . .
H37 H 0.924376 1.143958 0.084234 0.036 Uiso 1 1 calc R U . . .
C38 C 0.9390(6) 1.0086(6) 0.1212(5) 0.028(2) Uani 1 1 d . . . . .
C39 C 0.8884(6) 0.9560(6) 0.1437(6) 0.038(2) Uani 1 1 d . . . . .
H39 H 0.918558 0.891020 0.150585 0.046 Uiso 1 1 calc R U . . .
C40 C 0.6916(7) 0.3138(6) 0.3263(6) 0.035(2) Uani 1 1 d . . . . .
C41 C 0.6533(6) 0.2487(6) 0.3272(6) 0.032(2) Uani 1 1 d . . . . .
C42 C 0.5743(7) 0.2854(6) 0.2874(6) 0.042(3) Uani 1 1 d . . . . .
H42 H 0.549316 0.349818 0.253582 0.051 Uiso 1 1 calc R U . . .
C43 C 0.5321(7) 0.2269(6) 0.2976(6) 0.043(3) Uani 1 1 d . . . . .
H43 H 0.478277 0.252341 0.271195 0.051 Uiso 1 1 calc R U . . .
C44 C 0.5691(7) 0.1316(6) 0.3462(6) 0.038(2) Uani 1 1 d . . . . .
C45 C 0.6531(7) 0.0958(6) 0.3771(7) 0.046(3) Uani 1 1 d . . . . .
H45 H 0.683267 0.029765 0.403967 0.055 Uiso 1 1 calc R U . . .
C46 C 0.6938(7) 0.1532(6) 0.3699(7) 0.048(3) Uani 1 1 d . . . . .
H46 H 0.749069 0.126963 0.394199 0.057 Uiso 1 1 calc R U . . .
C47 C -0.0159(7) 0.2391(9) 0.4259(7) 0.054(3) Uani 1 1 d . . . . .
C48 C 0.0867(7) 0.1914(8) 0.4166(8) 0.071(2) Uani 1 1 d . . . . .
C49 C 0.1335(7) 0.0945(8) 0.4540(6) 0.051(3) Uani 1 1 d . . . . .
H49 H 0.101374 0.057398 0.484496 0.061 Uiso 1 1 calc R U . . .
C50 C 0.2257(6) 0.0513(7) 0.4476(7) 0.047(3) Uani 1 1 d . . . . .
H50 H 0.256354 -0.014783 0.473572 0.056 Uiso 1 1 calc R U . . .
C51 C 0.2743(6) 0.1060(6) 0.4023(6) 0.038(2) Uani 1 1 d . . . . .
C52 C 0.2270(7) 0.2017(7) 0.3632(7) 0.071(2) Uani 1 1 d . . . . .
H52 H 0.257720 0.239908 0.331126 0.085 Uiso 1 1 calc R U . . .
C53 C 0.1330(7) 0.2420(8) 0.3715(7) 0.071(2) Uani 1 1 d . . . . .
H53 H 0.101266 0.307531 0.343905 0.085 Uiso 1 1 calc R U . . .
C54 C 0.7081(6) -0.4804(6) 0.4334(6) 0.034(2) Uani 1 1 d . . . . .
C55 C 0.6581(6) -0.3757(6) 0.4253(6) 0.035(2) Uani 1 1 d . . . . .
C56 C 0.6924(6) -0.3365(6) 0.4554(6) 0.040(3) Uani 1 1 d . . . . .
H56 H 0.747233 -0.374261 0.482152 0.048 Uiso 1 1 calc R U . . .
C57 C 0.6470(6) -0.2412(7) 0.4468(6) 0.041(3) Uani 1 1 d . . . . .
H57 H 0.672276 -0.214978 0.467270 0.049 Uiso 1 1 calc R U . . .
C58 C 0.5656(6) -0.1836(7) 0.4089(6) 0.035(2) Uani 1 1 d . . . . .
C59 C 0.5291(6) -0.2258(6) 0.3797(6) 0.036(2) Uani 1 1 d . . . . .
H59 H 0.473287 -0.189558 0.354542 0.044 Uiso 1 1 calc R U . . .
C60 C 0.5756(6) -0.3188(6) 0.3883(6) 0.039(2) Uani 1 1 d . . . . .
H60 H 0.551014 -0.346115 0.368450 0.047 Uiso 1 1 calc R U . . .
C61 C 0.5217(6) 0.0694(6) 0.3639(6) 0.042(3) Uani 1 1 d . . . . .
C62 C 0.4269(6) 0.1125(6) 0.3729(6) 0.037(2) Uani 1 1 d . . . . .
H62 H 0.397172 0.177781 0.364934 0.044 Uiso 1 1 calc R U . . .
C63 C 0.3765(6) 0.0588(7) 0.3937(6) 0.039(2) Uani 1 1 d . . . . .
C64 C 0.4235(6) -0.0392(6) 0.4058(6) 0.035(2) Uani 1 1 d . . . . .
H64 H 0.391016 -0.076553 0.420395 0.043 Uiso 1 1 calc R U . . .
C65 C 0.5176(6) -0.0815(6) 0.3965(6) 0.031(2) Uani 1 1 d . . . . .
C66 C 0.5632(6) -0.0248(6) 0.3762(6) 0.039(2) Uani 1 1 d . . . . .
H66 H 0.626502 -0.053091 0.370536 0.047 Uiso 1 1 calc R U . . .
C67 C 0.3682(8) 0.4716(8) 0.3423(8) 0.073(4) Uani 1 1 d . . . . .
H67A H 0.363444 0.428548 0.397176 0.109 Uiso 1 1 calc R U . . .
H67B H 0.310694 0.526463 0.328607 0.109 Uiso 1 1 calc R U . . .
H67C H 0.384184 0.439011 0.303900 0.109 Uiso 1 1 calc R U . . .
C68 C 0.4855(7) 0.4691(8) 0.4109(6) 0.057(3) Uani 1 1 d . . . . .
H68A H 0.462931 0.426567 0.455155 0.086 Uiso 1 1 calc R U . . .
H68B H 0.549703 0.435078 0.401432 0.086 Uiso 1 1 calc R U . . .
H68C H 0.474923 0.522519 0.425434 0.086 Uiso 1 1 calc R U . . .
C69 C 0.4562(7) 0.5646(7) 0.2653(7) 0.046(3) Uani 1 1 d . . . . .
H69 H 0.423920 0.582534 0.220107 0.055 Uiso 1 1 calc R U . . .
O15 O 0.9174(18) 0.558(2) 0.1686(18) 0.065(5) Uani 0.25 1 d D . P . .
N4 N 0.8926(18) 0.692(2) 0.043(2) 0.065(5) Uani 0.25 1 d D . P . .
C70 C 0.822(2) 0.778(3) -0.001(3) 0.065(5) Uani 0.25 1 d D . P . .
H70A H 0.847314 0.817533 -0.044901 0.097 Uiso 0.25 1 calc R U P . .
H70B H 0.784523 0.763309 -0.022907 0.097 Uiso 0.25 1 calc R U P . .
H70C H 0.784870 0.811857 0.036013 0.097 Uiso 0.25 1 calc R U P . .
C71 C 0.977(2) 0.707(3) 0.022(3) 0.065(5) Uani 0.25 1 d D . P . .
H71A H 0.969406 0.760620 -0.028782 0.097 Uiso 0.25 1 calc R U P . .
H71B H 0.989105 0.718953 0.065125 0.097 Uiso 0.25 1 calc R U P . .
H71C H 1.026366 0.650108 0.014558 0.097 Uiso 0.25 1 calc R U P . .
C72 C 0.873(3) 0.624(3) 0.109(2) 0.065(5) Uani 0.25 1 d D . P . .
H72 H 0.814464 0.629109 0.108765 0.078 Uiso 0.25 1 calc 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 O6 2.251(7) 1_455 ?
Cd1 O1 2.262(6) . ?
Cd1 N1 2.344(7) . ?
Cd1 O4 2.397(6) 1_545 ?
Cd1 O3 2.406(6) 1_545 ?
Cd1 O5 2.478(7) 1_455 ?
Cd1 C27 2.710(9) 1_455 ?
Cd1 C20 2.757(8) 1_545 ?
Cd2 O2 2.164(6) . ?
Cd2 O7 2.177(6) . ?
Cd2 O4 2.292(6) 1_545 ?
Cd2 O14 2.312(7) . ?
Cd2 O11 2.353(7) 1_565 ?
Cd2 O13 2.386(7) . ?
Cd3 O8 2.230(7) . ?
Cd3 O9 2.233(7) 1_655 ?
Cd3 O11 2.322(6) 1_565 ?
Cd3 N2 2.324(8) 1_546 ?
Cd3 O12 2.424(7) 1_565 ?
Cd3 O10 2.496(7) 1_655 ?
Cd3 C47 2.689(11) 1_655 ?
Cd3 C54 2.722(9) 1_565 ?
O1 C13 1.273(10) . ?
O2 C13 1.250(10) . ?
O3 C20 1.261(11) . ?
O4 C20 1.286(11) . ?
O5 C27 1.211(10) . ?
O6 C27 1.258(10) . ?
O7 C40 1.286(10) . ?
O8 C40 1.239(11) . ?
O9 C47 1.228(13) . ?
O10 C47 1.233(12) . ?
O11 C54 1.272(11) . ?
O12 C54 1.232(11) . ?
O13 C69 1.208(11) . ?
O14 H14A 0.8299 . ?
O14 H14B 0.8301 . ?
N1 C5 1.292(12) . ?
N1 C1 1.329(11) . ?
N2 C11 1.338(12) . ?
N2 C10 1.335(11) . ?
N3 C69 1.362(12) . ?
N3 C68 1.440(13) . ?
N3 C67 1.489(13) . ?
C1 C2 1.378(13) . ?
C1 H1 0.9400 . ?
C2 C3 1.348(13) . ?
C2 H2 0.9400 . ?
C3 C4 1.407(13) . ?
C3 C6 1.453(13) . ?
C4 C5 1.393(14) . ?
C4 H4 0.9400 . ?
C5 H5 0.9400 . ?
C6 C7 1.314(13) . ?
C6 H6 0.9400 . ?
C7 C8 1.496(13) . ?
C7 H7 0.9400 . ?
C8 C12 1.361(12) . ?
C8 C9 1.380(13) . ?
C9 C10 1.365(13) . ?
C9 H9 0.9400 . ?
C10 H10 0.9400 . ?
C11 C12 1.344(13) . ?
C11 H11 0.9400 . ?
C12 H12 0.9400 . ?
C13 C14 1.516(12) . ?
C14 C19 1.403(12) . ?
C14 C15 1.414(13) . ?
C15 C16 1.362(13) . ?
C15 H15 0.9400 . ?
C16 C17 1.440(13) . ?
C16 H16 0.9400 . ?
C17 C18 1.393(13) . ?
C17 C34 1.483(12) . ?
C18 C19 1.363(12) . ?
C18 H18 0.9400 . ?
C19 H19 0.9400 . ?
C20 C21 1.473(11) . ?
C21 C26 1.385(12) . ?
C21 C22 1.401(12) . ?
C22 C23 1.404(12) . ?
C22 H22 0.9400 . ?
C23 C24 1.395(13) . ?
C23 H23 0.9400 . ?
C24 C25 1.384(12) . ?
C24 C36 1.476(11) . ?
C25 C26 1.397(12) . ?
C25 H25 0.9400 . ?
C26 H26 0.9400 . ?
C27 C28 1.496(12) . ?
C28 C29 1.353(12) . ?
C28 C33 1.388(12) . ?
C29 C30 1.421(13) . ?
C29 H29 0.9400 . ?
C30 C31 1.340(12) . ?
C30 H30 0.9400 . ?
C31 C32 1.420(13) . ?
C31 C38 1.476(11) . ?
C32 C33 1.381(13) . ?
C32 H32 0.9400 . ?
C33 H33 0.9400 . ?
C34 C39 1.385(12) . ?
C34 C35 1.415(11) . ?
C35 C36 1.400(12) . ?
C35 H35 0.9400 . ?
C36 C37 1.386(12) . ?
C37 C38 1.390(11) . ?
C37 H37 0.9400 . ?
C38 C39 1.386(12) . ?
C39 H39 0.9400 . ?
C40 C41 1.503(12) . ?
C41 C46 1.366(11) . ?
C41 C42 1.393(13) . ?
C42 C43 1.398(12) . ?
C42 H42 0.9400 . ?
C43 C44 1.384(12) . ?
C43 H43 0.9400 . ?
C44 C45 1.391(13) . ?
C44 C61 1.491(13) . ?
C45 C46 1.376(12) . ?
C45 H45 0.9400 . ?
C46 H46 0.9400 . ?
C47 C48 1.523(14) . ?
C48 C53 1.325(14) . ?
C48 C49 1.379(14) . ?
C49 C50 1.368(13) . ?
C49 H49 0.9400 . ?
C50 C51 1.401(13) . ?
C50 H50 0.9400 . ?
C51 C52 1.370(13) . ?
C51 C63 1.517(13) . ?
C52 C53 1.394(14) . ?
C52 H52 0.9400 . ?
C53 H53 0.9400 . ?
C54 C55 1.529(12) . ?
C55 C56 1.356(13) . ?
C55 C60 1.389(12) . ?
C56 C57 1.387(12) . ?
C56 H56 0.9400 . ?
C57 C58 1.382(12) . ?
C57 H57 0.9400 . ?
C58 C59 1.417(12) . ?
C58 C65 1.472(12) . ?
C59 C60 1.354(11) . ?
C59 H59 0.9400 . ?
C60 H60 0.9400 . ?
C61 C66 1.353(12) . ?
C61 C62 1.408(12) . ?
C62 C63 1.402(12) . ?
C62 H62 0.9400 . ?
C63 C64 1.411(12) . ?
C64 C65 1.397(12) . ?
C64 H64 0.9400 . ?
C65 C66 1.378(12) . ?
C66 H66 0.9400 . ?
C67 H67A 0.9700 . ?
C67 H67B 0.9700 . ?
C67 H67C 0.9700 . ?
C68 H68A 0.9700 . ?
C68 H68B 0.9700 . ?
C68 H68C 0.9700 . ?
C69 H69 0.9400 . ?
O15 C72 1.257(19) . ?
N4 C72 1.369(19) . ?
N4 C70 1.427(19) . ?
N4 C71 1.478(19) . ?
C70 H70A 0.9700 . ?
C70 H70B 0.9700 . ?
C70 H70C 0.9700 . ?
C71 H71A 0.9700 . ?
C71 H71B 0.9700 . ?
C71 H71C 0.9700 . ?
C72 H72 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
O6 Cd1 O1 111.4(3) 1_455 . ?
O6 Cd1 N1 129.2(3) 1_455 . ?
O1 Cd1 N1 88.6(2) . . ?
O6 Cd1 O4 127.3(2) 1_455 1_545 ?
O1 Cd1 O4 96.8(2) . 1_545 ?
N1 Cd1 O4 93.5(2) . 1_545 ?
O6 Cd1 O3 87.2(3) 1_455 1_545 ?
O1 Cd1 O3 151.3(2) . 1_545 ?
N1 Cd1 O3 96.3(3) . 1_545 ?
O4 Cd1 O3 54.8(2) 1_545 1_545 ?
O6 Cd1 O5 53.9(2) 1_455 1_455 ?
O1 Cd1 O5 87.9(2) . 1_455 ?
N1 Cd1 O5 82.4(2) . 1_455 ?
O4 Cd1 O5 173.7(2) 1_545 1_455 ?
O3 Cd1 O5 120.8(2) 1_545 1_455 ?
O6 Cd1 C27 27.4(2) 1_455 1_455 ?
O1 Cd1 C27 100.6(3) . 1_455 ?
N1 Cd1 C27 105.8(3) . 1_455 ?
O4 Cd1 C27 154.2(3) 1_545 1_455 ?
O3 Cd1 C27 105.2(3) 1_545 1_455 ?
O5 Cd1 C27 26.5(2) 1_455 1_455 ?
O6 Cd1 C20 106.7(3) 1_455 1_545 ?
O1 Cd1 C20 124.2(3) . 1_545 ?
N1 Cd1 C20 97.5(3) . 1_545 ?
O4 Cd1 C20 27.8(2) 1_545 1_545 ?
O3 Cd1 C20 27.2(2) 1_545 1_545 ?
O5 Cd1 C20 148.0(3) 1_455 1_545 ?
C27 Cd1 C20 129.8(3) 1_455 1_545 ?
O2 Cd2 O7 175.5(2) . . ?
O2 Cd2 O4 87.2(2) . 1_545 ?
O7 Cd2 O4 92.6(2) . 1_545 ?
O2 Cd2 O14 89.0(3) . . ?
O7 Cd2 O14 95.5(3) . . ?
O4 Cd2 O14 98.9(3) 1_545 . ?
O2 Cd2 O11 90.9(2) . 1_565 ?
O7 Cd2 O11 89.0(3) . 1_565 ?
O4 Cd2 O11 175.0(2) 1_545 1_565 ?
O14 Cd2 O11 85.7(3) . 1_565 ?
O2 Cd2 O13 95.1(2) . . ?
O7 Cd2 O13 80.5(2) . . ?
O4 Cd2 O13 79.3(2) 1_545 . ?
O14 Cd2 O13 175.5(3) . . ?
O11 Cd2 O13 96.3(2) 1_565 . ?
O8 Cd3 O9 114.4(3) . 1_655 ?
O8 Cd3 O11 94.2(2) . 1_565 ?
O9 Cd3 O11 119.1(3) 1_655 1_565 ?
O8 Cd3 N2 88.7(3) . 1_546 ?
O9 Cd3 N2 126.1(3) 1_655 1_546 ?
O11 Cd3 N2 105.8(3) 1_565 1_546 ?
O8 Cd3 O12 147.6(2) . 1_565 ?
O9 Cd3 O12 91.1(3) 1_655 1_565 ?
O11 Cd3 O12 54.6(2) 1_565 1_565 ?
N2 Cd3 O12 91.9(3) 1_546 1_565 ?
O8 Cd3 O10 86.8(3) . 1_655 ?
O9 Cd3 O10 54.1(3) 1_655 1_655 ?
O11 Cd3 O10 172.5(3) 1_565 1_655 ?
N2 Cd3 O10 81.6(3) 1_546 1_655 ?
O12 Cd3 O10 125.4(3) 1_565 1_655 ?
O8 Cd3 C47 101.8(3) . 1_655 ?
O9 Cd3 C47 26.9(3) 1_655 1_655 ?
O11 Cd3 C47 146.0(3) 1_565 1_655 ?
N2 Cd3 C47 104.4(3) 1_546 1_655 ?
O12 Cd3 C47 109.4(3) 1_565 1_655 ?
O10 Cd3 C47 27.2(3) 1_655 1_655 ?
O8 Cd3 C54 121.9(3) . 1_565 ?
O9 Cd3 C54 104.6(3) 1_655 1_565 ?
O11 Cd3 C54 27.8(3) 1_565 1_565 ?
N2 Cd3 C54 101.8(3) 1_546 1_565 ?
O12 Cd3 C54 26.9(2) 1_565 1_565 ?
O10 Cd3 C54 151.0(3) 1_655 1_565 ?
C47 Cd3 C54 129.0(3) 1_655 1_565 ?
C13 O1 Cd1 125.2(6) . . ?
C13 O2 Cd2 134.0(6) . . ?
C20 O3 Cd1 92.1(6) . 1_565 ?
C20 O4 Cd2 127.4(6) . 1_565 ?
C20 O4 Cd1 91.9(5) . 1_565 ?
Cd2 O4 Cd1 103.3(2) 1_565 1_565 ?
C27 O5 Cd1 87.5(6) . 1_655 ?
C27 O6 Cd1 97.0(6) . 1_655 ?
C40 O7 Cd2 133.2(6) . . ?
C40 O8 Cd3 133.8(6) . . ?
C47 O9 Cd3 97.8(7) . 1_455 ?
C47 O10 Cd3 85.2(7) . 1_455 ?
C54 O11 Cd3 93.9(6) . 1_545 ?
C54 O11 Cd2 135.6(6) . 1_545 ?
Cd3 O11 Cd2 105.6(3) 1_545 1_545 ?
C54 O12 Cd3 90.2(6) . 1_545 ?
C69 O13 Cd2 132.5(6) . . ?
Cd2 O14 H14A 120.1 . . ?
Cd2 O14 H14B 119.9 . . ?
H14A O14 H14B 120.0 . . ?
C5 N1 C1 116.4(9) . . ?
C5 N1 Cd1 127.9(7) . . ?
C1 N1 Cd1 115.8(6) . . ?
C11 N2 C10 115.9(9) . . ?
C11 N2 Cd3 128.3(7) . 1_564 ?
C10 N2 Cd3 115.8(6) . 1_564 ?
C69 N3 C68 123.2(9) . . ?
C69 N3 C67 118.5(10) . . ?
C68 N3 C67 118.3(9) . . ?
N1 C1 C2 125.6(9) . . ?
N1 C1 H1 117.2 . . ?
C2 C1 H1 117.2 . . ?
C3 C2 C1 118.5(10) . . ?
C3 C2 H2 120.8 . . ?
C1 C2 H2 120.8 . . ?
C2 C3 C4 116.9(9) . . ?
C2 C3 C6 123.9(9) . . ?
C4 C3 C6 119.1(9) . . ?
C5 C4 C3 119.5(10) . . ?
C5 C4 H4 120.2 . . ?
C3 C4 H4 120.2 . . ?
N1 C5 C4 123.1(10) . . ?
N1 C5 H5 118.4 . . ?
C4 C5 H5 118.4 . . ?
C7 C6 C3 124.5(9) . . ?
C7 C6 H6 117.7 . . ?
C3 C6 H6 117.7 . . ?
C6 C7 C8 126.1(9) . . ?
C6 C7 H7 117.0 . . ?
C8 C7 H7 117.0 . . ?
C12 C8 C9 115.9(9) . . ?
C12 C8 C7 122.6(8) . . ?
C9 C8 C7 121.2(9) . . ?
C10 C9 C8 120.8(9) . . ?
C10 C9 H9 119.6 . . ?
C8 C9 H9 119.6 . . ?
N2 C10 C9 122.1(9) . . ?
N2 C10 H10 118.9 . . ?
C9 C10 H10 118.9 . . ?
N2 C11 C12 124.3(10) . . ?
N2 C11 H11 117.8 . . ?
C12 C11 H11 117.8 . . ?
C11 C12 C8 120.2(10) . . ?
C11 C12 H12 119.9 . . ?
C8 C12 H12 119.9 . . ?
O2 C13 O1 127.6(8) . . ?
O2 C13 C14 115.1(8) . . ?
O1 C13 C14 117.3(8) . . ?
C19 C14 C15 118.0(9) . . ?
C19 C14 C13 123.1(9) . . ?
C15 C14 C13 118.8(8) . . ?
C16 C15 C14 121.0(9) . . ?
C16 C15 H15 119.5 . . ?
C14 C15 H15 119.5 . . ?
C15 C16 C17 120.5(10) . . ?
C15 C16 H16 119.7 . . ?
C17 C16 H16 119.7 . . ?
C18 C17 C16 117.0(9) . . ?
C18 C17 C34 124.2(9) . . ?
C16 C17 C34 118.6(8) . . ?
C19 C18 C17 122.3(9) . . ?
C19 C18 H18 118.9 . . ?
C17 C18 H18 118.9 . . ?
C18 C19 C14 120.7(9) . . ?
C18 C19 H19 119.7 . . ?
C14 C19 H19 119.7 . . ?
O3 C20 O4 120.6(8) . . ?
O3 C20 C21 119.8(9) . . ?
O4 C20 C21 119.6(8) . . ?
O3 C20 Cd1 60.7(5) . 1_565 ?
O4 C20 Cd1 60.3(4) . 1_565 ?
C21 C20 Cd1 173.1(6) . 1_565 ?
C26 C21 C22 119.2(8) . . ?
C26 C21 C20 119.8(8) . . ?
C22 C21 C20 121.0(8) . . ?
C21 C22 C23 120.3(9) . . ?
C21 C22 H22 119.8 . . ?
C23 C22 H22 119.8 . . ?
C24 C23 C22 120.7(9) . . ?
C24 C23 H23 119.6 . . ?
C22 C23 H23 119.6 . . ?
C25 C24 C23 117.7(8) . . ?
C25 C24 C36 120.8(8) . . ?
C23 C24 C36 121.5(9) . . ?
C24 C25 C26 122.6(9) . . ?
C24 C25 H25 118.7 . . ?
C26 C25 H25 118.7 . . ?
C21 C26 C25 119.4(8) . . ?
C21 C26 H26 120.3 . . ?
C25 C26 H26 120.3 . . ?
O5 C27 O6 121.5(9) . . ?
O5 C27 C28 120.7(8) . . ?
O6 C27 C28 117.7(8) . . ?
O5 C27 Cd1 66.0(5) . 1_655 ?
O6 C27 Cd1 55.5(5) . 1_655 ?
C28 C27 Cd1 173.1(7) . 1_655 ?
C29 C28 C33 116.7(8) . . ?
C29 C28 C27 121.4(8) . . ?
C33 C28 C27 121.8(8) . . ?
C28 C29 C30 120.3(9) . . ?
C28 C29 H29 119.8 . . ?
C30 C29 H29 119.8 . . ?
C31 C30 C29 123.1(9) . . ?
C31 C30 H30 118.5 . . ?
C29 C30 H30 118.5 . . ?
C30 C31 C32 117.2(8) . . ?
C30 C31 C38 124.8(8) . . ?
C32 C31 C38 117.9(8) . . ?
C33 C32 C31 118.7(9) . . ?
C33 C32 H32 120.6 . . ?
C31 C32 H32 120.6 . . ?
C32 C33 C28 123.8(9) . . ?
C32 C33 H33 118.1 . . ?
C28 C33 H33 118.1 . . ?
C39 C34 C35 117.7(8) . . ?
C39 C34 C17 121.8(8) . . ?
C35 C34 C17 120.1(8) . . ?
C36 C35 C34 120.9(8) . . ?
C36 C35 H35 119.5 . . ?
C34 C35 H35 119.5 . . ?
C37 C36 C35 118.0(8) . . ?
C37 C36 C24 121.6(8) . . ?
C35 C36 C24 120.4(8) . . ?
C36 C37 C38 122.9(8) . . ?
C36 C37 H37 118.5 . . ?
C38 C37 H37 118.5 . . ?
C39 C38 C37 117.1(8) . . ?
C39 C38 C31 122.0(8) . . ?
C37 C38 C31 120.8(8) . . ?
C34 C39 C38 123.0(8) . . ?
C34 C39 H39 118.5 . . ?
C38 C39 H39 118.5 . . ?
O8 C40 O7 126.5(9) . . ?
O8 C40 C41 118.9(8) . . ?
O7 C40 C41 114.5(9) . . ?
C46 C41 C42 119.4(8) . . ?
C46 C41 C40 120.2(9) . . ?
C42 C41 C40 120.4(8) . . ?
C41 C42 C43 120.2(8) . . ?
C41 C42 H42 119.9 . . ?
C43 C42 H42 119.9 . . ?
C44 C43 C42 120.4(9) . . ?
C44 C43 H43 119.8 . . ?
C42 C43 H43 119.8 . . ?
C43 C44 C45 117.2(9) . . ?
C43 C44 C61 121.6(9) . . ?
C45 C44 C61 121.2(8) . . ?
C46 C45 C44 122.5(9) . . ?
C46 C45 H45 118.7 . . ?
C44 C45 H45 118.7 . . ?
C41 C46 C45 119.6(9) . . ?
C41 C46 H46 120.2 . . ?
C45 C46 H46 120.2 . . ?
O9 C47 O10 123.0(10) . . ?
O9 C47 C48 119.1(10) . . ?
O10 C47 C48 117.9(11) . . ?
O9 C47 Cd3 55.3(5) . 1_455 ?
O10 C47 Cd3 67.6(6) . 1_455 ?
C48 C47 Cd3 174.4(9) . 1_455 ?
C53 C48 C49 118.3(10) . . ?
C53 C48 C47 120.7(10) . . ?
C49 C48 C47 121.0(10) . . ?
C50 C49 C48 121.5(10) . . ?
C50 C49 H49 119.3 . . ?
C48 C49 H49 119.3 . . ?
C49 C50 C51 119.7(9) . . ?
C49 C50 H50 120.1 . . ?
C51 C50 H50 120.1 . . ?
C52 C51 C50 118.4(9) . . ?
C52 C51 C63 121.3(9) . . ?
C50 C51 C63 120.3(8) . . ?
C51 C52 C53 119.4(10) . . ?
C51 C52 H52 120.3 . . ?
C53 C52 H52 120.3 . . ?
C48 C53 C52 122.6(10) . . ?
C48 C53 H53 118.7 . . ?
C52 C53 H53 118.7 . . ?
O12 C54 O11 120.8(8) . . ?
O12 C54 C55 119.4(9) . . ?
O11 C54 C55 119.8(9) . . ?
O12 C54 Cd3 62.9(5) . 1_545 ?
O11 C54 Cd3 58.3(4) . 1_545 ?
C55 C54 Cd3 174.2(6) . 1_545 ?
C56 C55 C60 118.5(9) . . ?
C56 C55 C54 120.8(9) . . ?
C60 C55 C54 120.7(9) . . ?
C55 C56 C57 120.3(9) . . ?
C55 C56 H56 119.8 . . ?
C57 C56 H56 119.8 . . ?
C58 C57 C56 121.6(9) . . ?
C58 C57 H57 119.2 . . ?
C56 C57 H57 119.2 . . ?
C57 C58 C59 117.6(9) . . ?
C57 C58 C65 122.8(9) . . ?
C59 C58 C65 119.6(8) . . ?
C60 C59 C58 119.2(9) . . ?
C60 C59 H59 120.4 . . ?
C58 C59 H59 120.4 . . ?
C59 C60 C55 122.7(10) . . ?
C59 C60 H60 118.6 . . ?
C55 C60 H60 118.6 . . ?
C66 C61 C62 118.8(9) . . ?
C66 C61 C44 124.9(8) . . ?
C62 C61 C44 116.2(8) . . ?
C63 C62 C61 120.5(9) . . ?
C63 C62 H62 119.8 . . ?
C61 C62 H62 119.8 . . ?
C62 C63 C64 118.2(9) . . ?
C62 C63 C51 120.1(8) . . ?
C64 C63 C51 121.7(9) . . ?
C65 C64 C63 121.1(9) . . ?
C65 C64 H64 119.4 . . ?
C63 C64 H64 119.4 . . ?
C66 C65 C64 117.9(8) . . ?
C66 C65 C58 121.6(8) . . ?
C64 C65 C58 120.5(8) . . ?
C61 C66 C65 123.6(9) . . ?
C61 C66 H66 118.2 . . ?
C65 C66 H66 118.2 . . ?
N3 C67 H67A 109.5 . . ?
N3 C67 H67B 109.5 . . ?
H67A C67 H67B 109.5 . . ?
N3 C67 H67C 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
N3 C68 H68A 109.5 . . ?
N3 C68 H68B 109.5 . . ?
H68A C68 H68B 109.5 . . ?
N3 C68 H68C 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
O13 C69 N3 124.2(11) . . ?
O13 C69 H69 117.9 . . ?
N3 C69 H69 117.9 . . ?
C72 N4 C70 120(3) . . ?
C72 N4 C71 129(3) . . ?
C70 N4 C71 108(3) . . ?
N4 C70 H70A 109.5 . . ?
N4 C70 H70B 109.5 . . ?
H70A C70 H70B 109.5 . . ?
N4 C70 H70C 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
N4 C71 H71A 109.5 . . ?
N4 C71 H71B 109.5 . . ?
H71A C71 H71B 109.5 . . ?
N4 C71 H71C 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
O15 C72 N4 132(4) . . ?
O15 C72 H72 113.8 . . ?
N4 C72 H72 113.8 . . ?

_refine_diff_density_max         1.435
_refine_diff_density_min         -1.305
_refine_diff_density_rms         0.159


