# Electronic Supplementary Material (ESI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 2021

####################################################################### 
# 
# 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_170612C
_database_code_depnum_ccdc_archive 'CCDC 1897628'
loop_
_audit_author_name
_audit_author_address
'En-Cui Yang'
;Tianjin Normal University
China
;
_audit_update_record             
;
2021-07-17 deposited with the CCDC.	2021-07-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C77 H65 Cd4 N11 O25'
_chemical_formula_weight         1994.00

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

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

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

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

_cell_length_a                   11.2201(15)
_cell_length_b                   13.1513(17)
_cell_length_c                   14.668(2)
_cell_angle_alpha                94.253(2)
_cell_angle_beta                 103.553(2)
_cell_angle_gamma                111.125(2)
_cell_volume                     1932.5(4)
_cell_formula_units_Z            1
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    5406
_cell_measurement_theta_min      2.41
_cell_measurement_theta_max      28.30

_exptl_crystal_description       BLOCK
_exptl_crystal_colour            YELLOW
_exptl_crystal_density_meas      NONE
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.713
_exptl_crystal_F_000             996
_exptl_transmission_factor_min   0.773
_exptl_transmission_factor_max   0.810
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.210
_exptl_crystal_size_min          0.180
_exptl_absorpt_coefficient_mu    1.173
_shelx_estimated_absorpt_T_min   0.782
_shelx_estimated_absorpt_T_max   0.817
_exptl_absorpt_correction_type   MULTI-SCAN
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            11336
_diffrn_reflns_av_unetI/netI     0.0320
_diffrn_reflns_av_R_equivalents  0.0151
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.409
_diffrn_reflns_theta_max         26.499
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measured_fraction_theta_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_point_group_measured_fraction_full 0.992
_reflns_number_total             7899
_reflns_number_gt                6780
_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 SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.0456P)²+0.5888P] 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         7899
_refine_ls_number_parameters     563
_refine_ls_number_restraints     65
_refine_ls_R_factor_all          0.0385
_refine_ls_R_factor_gt           0.0317
_refine_ls_wR_factor_ref         0.0844
_refine_ls_wR_factor_gt          0.0808
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_restrained_S_all      1.078
_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 0.65295(2) 0.69361(2) 0.32124(2) 0.02349(7) Uani 1 1 d . U . . .
Cd2 Cd 0.36096(2) 0.83673(2) -0.19128(2) 0.02721(7) Uani 1 1 d . . . . .
O1 O 0.8581(3) 0.7960(2) 0.3207(2) 0.0562(8) Uani 1 1 d . . . . .
O2 O 0.8201(3) 0.6485(2) 0.22112(19) 0.0573(8) Uani 1 1 d . . . . .
O3 O 1.3863(2) 0.9807(2) 0.08734(18) 0.0471(6) Uani 1 1 d . . . . .
O4 O 1.4569(2) 1.0807(2) 0.23140(18) 0.0430(6) Uani 1 1 d . . . . .
O5 O 0.4805(3) 0.7322(2) 0.3886(2) 0.0520(7) Uani 1 1 d . U . . .
O6 O 0.6349(2) 0.86179(19) 0.34818(17) 0.0410(6) Uani 1 1 d . U . . .
O7 O 0.2023(3) 0.6526(2) -0.25999(18) 0.0582(8) Uani 1 1 d . . . . .
O8 O 0.2429(3) 0.7674(2) -0.35746(19) 0.0598(8) Uani 1 1 d . . . . .
O9 O 0.2433(2) 0.8436(2) -0.08299(17) 0.0462(6) Uani 1 1 d . . . . .
H9A H 0.2026 0.7836 -0.0654 0.069 Uiso 1 1 d R U . . .
H9B H 0.2878 0.8920 -0.0330 0.069 Uiso 1 1 d R U . . .
O10 O 0.3068(2) 0.98992(18) -0.21676(17) 0.0381(5) Uani 1 1 d . . . . .
H10A H 0.2238 0.9757 -0.2306 0.057 Uiso 1 1 d R U . . .
H10B H 0.3360 1.0224 -0.2597 0.057 Uiso 1 1 d R U . . .
O11 O 0.0419(4) 0.4872(4) 0.8154(3) 0.0715(12) Uani 0.75 1 d . . P . .
H11A H 0.0116 0.4392 0.8488 0.107 Uiso 0.75 1 d R U P . .
H11B H 0.0237 0.5426 0.8301 0.107 Uiso 0.75 1 d R U P . .
O12 O 0.1248(8) 0.6426(5) 0.9832(5) 0.084(2) Uani 0.543(6) 1 d . . P A 1
O12' O 0.027(2) 0.6690(12) 0.9252(13) 0.084(2) Uani 0.207(6) 1 d . . P A 2
O13 O 0.2249(6) 0.6063(5) 0.1865(5) 0.0706(18) Uani 0.5 1 d . . P . .
H13A H 0.1509 0.6009 0.1959 0.106 Uiso 0.5 1 d R U P . .
H13B H 0.2865 0.6477 0.2354 0.106 Uiso 0.5 1 d R U P . .
N1 N 0.4454(3) 0.7439(2) -0.07043(19) 0.0364(6) Uani 1 1 d . . . . .
N2 N 0.5030(2) 0.5972(2) 0.17043(17) 0.0267(5) Uani 1 1 d . . . . .
N3 N 0.5536(2) 0.50803(19) 0.32708(17) 0.0245(5) Uani 1 1 d . . . . .
N4 N 0.7334(2) 0.6578(2) 0.47842(18) 0.0275(5) Uani 1 1 d . . . . .
N5 N 1.0314(3) 0.8930(3) 0.7020(2) 0.0458(7) Uani 1 1 d . . . . .
C1 C 0.8900(3) 0.7458(3) 0.2617(2) 0.0337(7) Uani 1 1 d . . . . .
C2 C 1.0190(3) 0.8075(3) 0.2401(2) 0.0330(7) Uani 1 1 d . . . . .
C3 C 1.0309(4) 0.7876(3) 0.1497(3) 0.0549(11) Uani 1 1 d . . . . .
H3 H 0.9618 0.7317 0.1039 0.066 Uiso 1 1 calc R U . . .
C4 C 1.1446(4) 0.8499(4) 0.1265(3) 0.0585(12) Uani 1 1 d . . . . .
H4 H 1.1501 0.8369 0.0647 0.070 Uiso 1 1 calc R U . . .
C5 C 1.2499(3) 0.9311(3) 0.1937(2) 0.0332(7) Uani 1 1 d . . . . .
C6 C 1.2409(3) 0.9478(3) 0.2858(2) 0.0347(7) Uani 1 1 d . . . . .
H6 H 1.3127 1.0001 0.3326 0.042 Uiso 1 1 calc R U . . .
C7 C 1.1257(3) 0.8873(3) 0.3085(2) 0.0341(7) Uani 1 1 d . . . . .
H7 H 1.1199 0.9002 0.3702 0.041 Uiso 1 1 calc R U . . .
C8 C 1.3731(3) 1.0018(3) 0.1680(3) 0.0341(7) Uani 1 1 d . . . . .
C9 C 0.5444(3) 0.8312(3) 0.3901(2) 0.0312(7) Uani 1 1 d . . . . .
C10 C 0.5209(3) 0.9191(2) 0.4461(2) 0.0282(6) Uani 1 1 d . . . . .
C11 C 0.4216(3) 0.8892(3) 0.4926(2) 0.0320(7) Uani 1 1 d . . . . .
H11 H 0.3689 0.8148 0.4879 0.038 Uiso 1 1 calc R U . . .
C12 C 0.5991(3) 1.0304(3) 0.4540(2) 0.0316(7) Uani 1 1 d . . . . .
H12 H 0.6657 1.0512 0.4234 0.038 Uiso 1 1 calc R U . . .
C13 C 0.1852(3) 0.6734(3) -0.3424(2) 0.0340(7) Uani 1 1 d . . . . .
C14 C 0.0903(3) 0.5833(2) -0.4246(2) 0.0281(6) Uani 1 1 d . . . . .
C15 C 0.0368(3) 0.6096(3) -0.5097(2) 0.0357(7) Uani 1 1 d . . . . .
H15 H 0.0615 0.6834 -0.5168 0.043 Uiso 1 1 calc R U . . .
C16 C 0.0534(3) 0.4728(3) -0.4154(2) 0.0356(7) Uani 1 1 d . . . . .
H16 H 0.0894 0.4539 -0.3585 0.043 Uiso 1 1 calc R U . . .
C17 C 0.5290(3) 0.8037(3) 0.0159(2) 0.0401(8) Uani 1 1 d . . . . .
H17 H 0.5736 0.8796 0.0205 0.048 Uiso 1 1 calc R U . . .
C18 C 0.5510(3) 0.7584(3) 0.0960(2) 0.0364(8) Uani 1 1 d . . . . .
H18 H 0.6108 0.8026 0.1526 0.044 Uiso 1 1 calc R U . . .
C19 C 0.4830(3) 0.6448(2) 0.0922(2) 0.0277(6) Uani 1 1 d . . . . .
C20 C 0.3952(3) 0.5818(3) 0.0029(2) 0.0317(7) Uani 1 1 d . . . . .
C21 C 0.3826(3) 0.6368(3) -0.0754(2) 0.0359(7) Uani 1 1 d . . . . .
H21 H 0.3267 0.5949 -0.1341 0.043 Uiso 1 1 calc R U . . .
C22 C 0.3255(4) 0.4682(3) -0.0026(3) 0.0421(8) Uani 1 1 d . . . . .
H22 H 0.2663 0.4247 -0.0597 0.051 Uiso 1 1 calc R U . . .
C23 C 0.3459(3) 0.4222(3) 0.0770(2) 0.0403(8) Uani 1 1 d . . . . .
H23 H 0.2996 0.3470 0.0747 0.048 Uiso 1 1 calc R U . . .
C24 C 0.4372(3) 0.4888(2) 0.1629(2) 0.0291(6) Uani 1 1 d . . . . .
C25 C 0.4659(3) 0.4386(2) 0.2492(2) 0.0284(6) Uani 1 1 d . . . . .
C26 C 0.4069(4) 0.3266(3) 0.2495(2) 0.0399(8) Uani 1 1 d . . . . .
H26 H 0.3468 0.2787 0.1946 0.048 Uiso 1 1 calc R U . . .
C27 C 0.4382(4) 0.2871(3) 0.3316(3) 0.0434(9) Uani 1 1 d . . . . .
H27 H 0.3997 0.2118 0.3327 0.052 Uiso 1 1 calc R U . . .
C28 C 0.5263(4) 0.3586(3) 0.4123(2) 0.0375(8) Uani 1 1 d . . . . .
H28 H 0.5469 0.3330 0.4689 0.045 Uiso 1 1 calc R U . . .
C29 C 0.5842(3) 0.4701(2) 0.4076(2) 0.0259(6) Uani 1 1 d . . . . .
C30 C 0.6842(3) 0.5535(2) 0.4914(2) 0.0274(6) Uani 1 1 d . . . . .
C31 C 0.7223(3) 0.5198(3) 0.5793(2) 0.0372(8) Uani 1 1 d . . . . .
H31 H 0.6832 0.4465 0.5864 0.045 Uiso 1 1 calc R U . . .
C32 C 0.8733(3) 0.7065(3) 0.6417(2) 0.0339(7) Uani 1 1 d . . . . .
C33 C 0.9757(4) 0.7906(3) 0.7132(3) 0.0443(9) Uani 1 1 d . . . . .
H33 H 1.0053 0.7719 0.7717 0.053 Uiso 1 1 calc R U . . .
C34 C 0.8277(3) 0.7347(3) 0.5522(2) 0.0297(7) Uani 1 1 d . . . . .
C35 C 0.8857(4) 0.8459(3) 0.5426(2) 0.0410(8) Uani 1 1 d . . . . .
H35 H 0.8568 0.8690 0.4862 0.049 Uiso 1 1 calc R U . . .
C36 C 0.9847(4) 0.9198(3) 0.6165(3) 0.0460(9) Uani 1 1 d . . . . .
H36 H 1.0228 0.9928 0.6082 0.055 Uiso 1 1 calc R U . . .
C37 C 0.8167(4) 0.5961(3) 0.6529(2) 0.0434(8) Uani 1 1 d . . . . .
H37 H 0.8440 0.5752 0.7109 0.052 Uiso 1 1 calc R U . . .
C39 C 0.9617(12) 0.9131(9) -0.0733(7) 0.090(2) Uani 0.5 1 d D U P B -1
H39A H 0.9930 0.8567 -0.0547 0.135 Uiso 0.5 1 d R U P B -1
H39B H 1.0079 0.9508 -0.1161 0.135 Uiso 0.5 1 d R U P B -1
H39C H 0.8679 0.8798 -0.1046 0.135 Uiso 0.5 1 d R U P B -1
C38 C 1.1098(9) 1.0887(8) 0.0166(7) 0.1008(19) Uani 0.5 1 d D U P B -1
H38 H 1.1607 1.0958 -0.0261 0.121 Uiso 0.5 1 calc R U P B -1
C40 C 0.9090(12) 0.9780(11) 0.0709(8) 0.099(2) Uani 0.5 1 d D U P B -1
H40A H 0.9547 0.9779 0.1350 0.149 Uiso 0.5 1 d R U P B -1
H40B H 0.8415 0.9057 0.0435 0.149 Uiso 0.5 1 d R U P B -1
H40C H 0.8685 1.0310 0.0712 0.149 Uiso 0.5 1 d R U P B -1
N6 N 1.0020(9) 1.0022(7) 0.0083(7) 0.0910(16) Uani 0.5 1 d D U P B -1
O14 O 1.1387(9) 1.1612(7) 0.0869(6) 0.124(2) Uani 0.5 1 d D U P B -1


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cd1 O1 2.211(2) . ?
Cd1 O6 2.306(2) . ?
Cd1 N3 2.307(2) . ?
Cd1 N2 2.374(2) . ?
Cd1 N4 2.418(3) . ?
Cd1 O5 2.551(2) . ?
Cd2 O4 2.182(2) 2_775 ?
Cd2 O9 2.307(2) . ?
Cd2 O10 2.336(2) . ?
Cd2 O7 2.395(3) . ?
Cd2 O8 2.411(3) . ?
Cd2 N1 2.428(3) . ?
Cd2 C13 2.758(3) . ?
O1 C1 1.241(4) . ?
O2 C1 1.246(4) . ?
O3 C8 1.250(4) . ?
O4 C8 1.253(4) . ?
O4 Cd2 2.182(2) 2_775 ?
O5 C9 1.235(4) . ?
O6 C9 1.268(4) . ?
O7 C13 1.246(4) . ?
O8 C13 1.236(4) . ?
O9 H9A 0.8498 . ?
O9 H9B 0.8502 . ?
O10 H10A 0.8499 . ?
O10 H10B 0.8500 . ?
O11 H11A 0.8512 . ?
O11 H11B 0.8504 . ?
O13 H13A 0.8518 . ?
O13 H13B 0.8525 . ?
N1 C21 1.316(4) . ?
N1 C17 1.366(4) . ?
N2 C24 1.330(4) . ?
N2 C19 1.360(4) . ?
N3 C25 1.333(4) . ?
N3 C29 1.335(4) . ?
N4 C30 1.328(4) . ?
N4 C34 1.358(4) . ?
N5 C33 1.306(5) . ?
N5 C36 1.365(5) . ?
C1 C2 1.504(4) . ?
C2 C3 1.380(5) . ?
C2 C7 1.384(4) . ?
C3 C4 1.380(5) . ?
C3 H3 0.9300 . ?
C4 C5 1.377(5) . ?
C4 H4 0.9300 . ?
C5 C6 1.385(4) . ?
C5 C8 1.512(4) . ?
C6 C7 1.384(4) . ?
C6 H6 0.9300 . ?
C7 H7 0.9300 . ?
C9 C10 1.504(4) . ?
C10 C12 1.388(4) . ?
C10 C11 1.394(4) . ?
C11 C12 1.387(4) 2_676 ?
C11 H11 0.9300 . ?
C12 C11 1.387(4) 2_676 ?
C12 H12 0.9300 . ?
C13 C14 1.506(4) . ?
C14 C15 1.379(4) . ?
C14 C16 1.387(4) . ?
C15 C16 1.385(4) 2_564 ?
C15 H15 0.9300 . ?
C16 C15 1.385(4) 2_564 ?
C16 H16 0.9300 . ?
C17 C18 1.367(5) . ?
C17 H17 0.9300 . ?
C18 C19 1.400(4) . ?
C18 H18 0.9300 . ?
C19 C20 1.420(4) . ?
C20 C22 1.401(5) . ?
C20 C21 1.408(4) . ?
C21 H21 0.9300 . ?
C22 C23 1.365(5) . ?
C22 H22 0.9300 . ?
C23 C24 1.410(4) . ?
C23 H23 0.9300 . ?
C24 C25 1.493(4) . ?
C25 C26 1.381(4) . ?
C26 C27 1.367(5) . ?
C26 H26 0.9300 . ?
C27 C28 1.371(5) . ?
C27 H27 0.9300 . ?
C28 C29 1.388(4) . ?
C28 H28 0.9300 . ?
C29 C30 1.496(4) . ?
C30 C31 1.416(4) . ?
C31 C37 1.354(5) . ?
C31 H31 0.9300 . ?
C32 C37 1.399(5) . ?
C32 C33 1.411(5) . ?
C32 C34 1.419(4) . ?
C33 H33 0.9300 . ?
C34 C35 1.404(4) . ?
C35 C36 1.362(5) . ?
C35 H35 0.9300 . ?
C36 H36 0.9300 . ?
C37 H37 0.9300 . ?
C39 N6 1.472(8) . ?
C39 H39A 0.9601 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9601 . ?
C38 O14 1.245(8) . ?
C38 N6 1.301(9) . ?
C38 H38 0.9300 . ?
C40 N6 1.511(9) . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9601 . ?
C40 H40C 0.9601 . ?

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 O6 84.15(9) . . ?
O1 Cd1 N3 130.98(9) . . ?
O6 Cd1 N3 143.27(8) . . ?
O1 Cd1 N2 115.79(10) . . ?
O6 Cd1 N2 107.42(9) . . ?
N3 Cd1 N2 70.20(9) . . ?
O1 Cd1 N4 91.01(10) . . ?
O6 Cd1 N4 104.61(8) . . ?
N3 Cd1 N4 69.53(8) . . ?
N2 Cd1 N4 139.73(9) . . ?
O1 Cd1 O5 133.70(9) . . ?
O6 Cd1 O5 53.11(8) . . ?
N3 Cd1 O5 90.22(8) . . ?
N2 Cd1 O5 95.58(9) . . ?
N4 Cd1 O5 84.57(9) . . ?
O4 Cd2 O9 145.57(9) 2_775 . ?
O4 Cd2 O10 88.51(9) 2_775 . ?
O9 Cd2 O10 76.65(9) . . ?
O4 Cd2 O7 124.78(10) 2_775 . ?
O9 Cd2 O7 89.17(10) . . ?
O10 Cd2 O7 120.90(9) . . ?
O4 Cd2 O8 89.25(10) 2_775 . ?
O9 Cd2 O8 119.42(10) . . ?
O10 Cd2 O8 84.72(9) . . ?
O7 Cd2 O8 53.37(9) . . ?
O4 Cd2 N1 98.90(10) 2_775 . ?
O9 Cd2 N1 77.92(9) . . ?
O10 Cd2 N1 144.46(9) . . ?
O7 Cd2 N1 82.93(9) . . ?
O8 Cd2 N1 129.76(10) . . ?
O4 Cd2 C13 107.70(9) 2_775 . ?
O9 Cd2 C13 105.99(9) . . ?
O10 Cd2 C13 103.96(9) . . ?
O7 Cd2 C13 26.80(9) . . ?
O8 Cd2 C13 26.58(9) . . ?
N1 Cd2 C13 106.64(10) . . ?
C1 O1 Cd1 108.5(2) . . ?
C8 O4 Cd2 112.0(2) . 2_775 ?
C9 O5 Cd1 86.72(19) . . ?
C9 O6 Cd1 97.32(19) . . ?
C13 O7 Cd2 93.1(2) . . ?
C13 O8 Cd2 92.6(2) . . ?
Cd2 O9 H9A 118.1 . . ?
Cd2 O9 H9B 114.4 . . ?
H9A O9 H9B 107.4 . . ?
Cd2 O10 H10A 114.2 . . ?
Cd2 O10 H10B 113.7 . . ?
H10A O10 H10B 107.4 . . ?
H11A O11 H11B 107.5 . . ?
H13A O13 H13B 107.4 . . ?
C21 N1 C17 117.2(3) . . ?
C21 N1 Cd2 119.7(2) . . ?
C17 N1 Cd2 120.0(2) . . ?
C24 N2 C19 118.7(3) . . ?
C24 N2 Cd1 116.8(2) . . ?
C19 N2 Cd1 124.45(19) . . ?
C25 N3 C29 120.1(3) . . ?
C25 N3 Cd1 119.51(19) . . ?
C29 N3 Cd1 120.37(19) . . ?
C30 N4 C34 118.2(3) . . ?
C30 N4 Cd1 116.6(2) . . ?
C34 N4 Cd1 125.2(2) . . ?
C33 N5 C36 117.4(3) . . ?
O1 C1 O2 122.8(3) . . ?
O1 C1 C2 117.2(3) . . ?
O2 C1 C2 120.1(3) . . ?
C3 C2 C7 118.8(3) . . ?
C3 C2 C1 119.9(3) . . ?
C7 C2 C1 121.3(3) . . ?
C2 C3 C4 120.6(3) . . ?
C2 C3 H3 119.7 . . ?
C4 C3 H3 119.7 . . ?
C5 C4 C3 120.8(3) . . ?
C5 C4 H4 119.6 . . ?
C3 C4 H4 119.6 . . ?
C4 C5 C6 118.8(3) . . ?
C4 C5 C8 121.0(3) . . ?
C6 C5 C8 120.2(3) . . ?
C7 C6 C5 120.4(3) . . ?
C7 C6 H6 119.8 . . ?
C5 C6 H6 119.8 . . ?
C2 C7 C6 120.5(3) . . ?
C2 C7 H7 119.7 . . ?
C6 C7 H7 119.7 . . ?
O3 C8 O4 123.8(3) . . ?
O3 C8 C5 120.2(3) . . ?
O4 C8 C5 116.0(3) . . ?
O5 C9 O6 121.4(3) . . ?
O5 C9 C10 120.5(3) . . ?
O6 C9 C10 118.1(3) . . ?
C12 C10 C11 119.1(3) . . ?
C12 C10 C9 120.9(3) . . ?
C11 C10 C9 120.0(3) . . ?
C12 C11 C10 120.4(3) 2_676 . ?
C12 C11 H11 119.8 2_676 . ?
C10 C11 H11 119.8 . . ?
C11 C12 C10 120.4(3) 2_676 . ?
C11 C12 H12 119.8 2_676 . ?
C10 C12 H12 119.8 . . ?
O8 C13 O7 120.9(3) . . ?
O8 C13 C14 119.6(3) . . ?
O7 C13 C14 119.5(3) . . ?
O8 C13 Cd2 60.84(18) . . ?
O7 C13 Cd2 60.11(17) . . ?
C14 C13 Cd2 179.2(2) . . ?
C15 C14 C16 119.0(3) . . ?
C15 C14 C13 120.4(3) . . ?
C16 C14 C13 120.7(3) . . ?
C14 C15 C16 120.7(3) . 2_564 ?
C14 C15 H15 119.7 . . ?
C16 C15 H15 119.7 2_564 . ?
C15 C16 C14 120.4(3) 2_564 . ?
C15 C16 H16 119.8 2_564 . ?
C14 C16 H16 119.8 . . ?
N1 C17 C18 123.8(3) . . ?
N1 C17 H17 118.1 . . ?
C18 C17 H17 118.1 . . ?
C17 C18 C19 119.6(3) . . ?
C17 C18 H18 120.2 . . ?
C19 C18 H18 120.2 . . ?
N2 C19 C18 121.0(3) . . ?
N2 C19 C20 121.8(3) . . ?
C18 C19 C20 117.2(3) . . ?
C22 C20 C21 123.4(3) . . ?
C22 C20 C19 118.3(3) . . ?
C21 C20 C19 118.4(3) . . ?
N1 C21 C20 123.8(3) . . ?
N1 C21 H21 118.1 . . ?
C20 C21 H21 118.1 . . ?
C23 C22 C20 119.0(3) . . ?
C23 C22 H22 120.5 . . ?
C20 C22 H22 120.5 . . ?
C22 C23 C24 119.9(3) . . ?
C22 C23 H23 120.1 . . ?
C24 C23 H23 120.1 . . ?
N2 C24 C23 122.3(3) . . ?
N2 C24 C25 117.2(3) . . ?
C23 C24 C25 120.5(3) . . ?
N3 C25 C26 121.1(3) . . ?
N3 C25 C24 116.3(3) . . ?
C26 C25 C24 122.7(3) . . ?
C27 C26 C25 119.1(3) . . ?
C27 C26 H26 120.4 . . ?
C25 C26 H26 120.4 . . ?
C26 C27 C28 119.9(3) . . ?
C26 C27 H27 120.0 . . ?
C28 C27 H27 120.0 . . ?
C27 C28 C29 118.5(3) . . ?
C27 C28 H28 120.7 . . ?
C29 C28 H28 120.7 . . ?
N3 C29 C28 121.2(3) . . ?
N3 C29 C30 116.6(3) . . ?
C28 C29 C30 122.2(3) . . ?
N4 C30 C31 123.0(3) . . ?
N4 C30 C29 116.9(3) . . ?
C31 C30 C29 120.1(3) . . ?
C37 C31 C30 118.9(3) . . ?
C37 C31 H31 120.5 . . ?
C30 C31 H31 120.5 . . ?
C37 C32 C33 123.7(3) . . ?
C37 C32 C34 118.0(3) . . ?
C33 C32 C34 118.2(3) . . ?
N5 C33 C32 123.9(3) . . ?
N5 C33 H33 118.0 . . ?
C32 C33 H33 118.0 . . ?
N4 C34 C35 121.0(3) . . ?
N4 C34 C32 121.9(3) . . ?
C35 C34 C32 117.1(3) . . ?
C36 C35 C34 119.5(3) . . ?
C36 C35 H35 120.3 . . ?
C34 C35 H35 120.3 . . ?
C35 C36 N5 123.9(3) . . ?
C35 C36 H36 118.1 . . ?
N5 C36 H36 118.1 . . ?
C31 C37 C32 119.9(3) . . ?
C31 C37 H37 120.1 . . ?
C32 C37 H37 120.1 . . ?
N6 C39 H39A 110.6 . . ?
N6 C39 H39B 102.4 . . ?
H39A C39 H39B 109.5 . . ?
N6 C39 H39C 115.2 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
O14 C38 N6 113.9(10) . . ?
O14 C38 H38 123.0 . . ?
N6 C38 H38 123.0 . . ?
N6 C40 H40A 111.4 . . ?
N6 C40 H40B 106.0 . . ?
H40A C40 H40B 109.5 . . ?
N6 C40 H40C 111.0 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C38 N6 C39 116.9(10) . . ?
C38 N6 C40 129.5(9) . . ?
C39 N6 C40 113.6(7) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cd1 O1 C1 O2 -8.1(4) . . . . ?
Cd1 O1 C1 C2 171.8(2) . . . . ?
O1 C1 C2 C3 -146.4(4) . . . . ?
O2 C1 C2 C3 33.6(5) . . . . ?
O1 C1 C2 C7 31.4(5) . . . . ?
O2 C1 C2 C7 -148.6(3) . . . . ?
C7 C2 C3 C4 -3.2(6) . . . . ?
C1 C2 C3 C4 174.6(4) . . . . ?
C2 C3 C4 C5 1.8(7) . . . . ?
C3 C4 C5 C6 1.3(7) . . . . ?
C3 C4 C5 C8 -178.3(4) . . . . ?
C4 C5 C6 C7 -2.9(5) . . . . ?
C8 C5 C6 C7 176.7(3) . . . . ?
C3 C2 C7 C6 1.6(5) . . . . ?
C1 C2 C7 C6 -176.1(3) . . . . ?
C5 C6 C7 C2 1.4(5) . . . . ?
Cd2 O4 C8 O3 -7.4(4) 2_775 . . . ?
Cd2 O4 C8 C5 173.3(2) 2_775 . . . ?
C4 C5 C8 O3 -6.6(5) . . . . ?
C6 C5 C8 O3 173.9(3) . . . . ?
C4 C5 C8 O4 172.8(4) . . . . ?
C6 C5 C8 O4 -6.8(5) . . . . ?
Cd1 O5 C9 O6 11.8(3) . . . . ?
Cd1 O5 C9 C10 -165.3(3) . . . . ?
Cd1 O6 C9 O5 -13.2(4) . . . . ?
Cd1 O6 C9 C10 164.0(2) . . . . ?
O5 C9 C10 C12 175.1(3) . . . . ?
O6 C9 C10 C12 -2.0(4) . . . . ?
O5 C9 C10 C11 -3.4(5) . . . . ?
O6 C9 C10 C11 179.4(3) . . . . ?
C12 C10 C11 C12 0.1(5) . . . 2_676 ?
C9 C10 C11 C12 178.7(3) . . . 2_676 ?
C11 C10 C12 C11 -0.1(5) . . . 2_676 ?
C9 C10 C12 C11 -178.7(3) . . . 2_676 ?
Cd2 O8 C13 O7 2.2(4) . . . . ?
Cd2 O8 C13 C14 -179.2(3) . . . . ?
Cd2 O7 C13 O8 -2.2(4) . . . . ?
Cd2 O7 C13 C14 179.2(2) . . . . ?
O8 C13 C14 C15 -19.5(5) . . . . ?
O7 C13 C14 C15 159.1(3) . . . . ?
O8 C13 C14 C16 161.8(3) . . . . ?
O7 C13 C14 C16 -19.6(5) . . . . ?
C16 C14 C15 C16 0.6(6) . . . 2_564 ?
C13 C14 C15 C16 -178.1(3) . . . 2_564 ?
C15 C14 C16 C15 -0.6(6) . . . 2_564 ?
C13 C14 C16 C15 178.1(3) . . . 2_564 ?
C21 N1 C17 C18 0.4(5) . . . . ?
Cd2 N1 C17 C18 160.6(3) . . . . ?
N1 C17 C18 C19 -1.6(6) . . . . ?
C24 N2 C19 C18 -179.2(3) . . . . ?
Cd1 N2 C19 C18 -0.8(4) . . . . ?
C24 N2 C19 C20 -0.7(4) . . . . ?
Cd1 N2 C19 C20 177.7(2) . . . . ?
C17 C18 C19 N2 179.8(3) . . . . ?
C17 C18 C19 C20 1.2(5) . . . . ?
N2 C19 C20 C22 1.7(5) . . . . ?
C18 C19 C20 C22 -179.7(3) . . . . ?
N2 C19 C20 C21 -178.3(3) . . . . ?
C18 C19 C20 C21 0.3(5) . . . . ?
C17 N1 C21 C20 1.2(5) . . . . ?
Cd2 N1 C21 C20 -159.0(3) . . . . ?
C22 C20 C21 N1 178.4(3) . . . . ?
C19 C20 C21 N1 -1.5(5) . . . . ?
C21 C20 C22 C23 179.1(3) . . . . ?
C19 C20 C22 C23 -1.0(5) . . . . ?
C20 C22 C23 C24 -0.7(6) . . . . ?
C19 N2 C24 C23 -1.1(5) . . . . ?
Cd1 N2 C24 C23 -179.7(2) . . . . ?
C19 N2 C24 C25 177.5(3) . . . . ?
Cd1 N2 C24 C25 -1.0(3) . . . . ?
C22 C23 C24 N2 1.9(5) . . . . ?
C22 C23 C24 C25 -176.7(3) . . . . ?
C29 N3 C25 C26 -1.2(4) . . . . ?
Cd1 N3 C25 C26 178.4(2) . . . . ?
C29 N3 C25 C24 179.5(3) . . . . ?
Cd1 N3 C25 C24 -0.9(3) . . . . ?
N2 C24 C25 N3 1.3(4) . . . . ?
C23 C24 C25 N3 180.0(3) . . . . ?
N2 C24 C25 C26 -178.0(3) . . . . ?
C23 C24 C25 C26 0.6(5) . . . . ?
N3 C25 C26 C27 0.9(5) . . . . ?
C24 C25 C26 C27 -179.8(3) . . . . ?
C25 C26 C27 C28 0.4(6) . . . . ?
C26 C27 C28 C29 -1.4(5) . . . . ?
C25 N3 C29 C28 0.1(4) . . . . ?
Cd1 N3 C29 C28 -179.5(2) . . . . ?
C25 N3 C29 C30 179.7(3) . . . . ?
Cd1 N3 C29 C30 0.1(3) . . . . ?
C27 C28 C29 N3 1.2(5) . . . . ?
C27 C28 C29 C30 -178.3(3) . . . . ?
C34 N4 C30 C31 2.1(4) . . . . ?
Cd1 N4 C30 C31 179.7(2) . . . . ?
C34 N4 C30 C29 -177.8(3) . . . . ?
Cd1 N4 C30 C29 -0.2(3) . . . . ?
N3 C29 C30 N4 0.1(4) . . . . ?
C28 C29 C30 N4 179.7(3) . . . . ?
N3 C29 C30 C31 -179.8(3) . . . . ?
C28 C29 C30 C31 -0.2(4) . . . . ?
N4 C30 C31 C37 -2.4(5) . . . . ?
C29 C30 C31 C37 177.5(3) . . . . ?
C36 N5 C33 C32 1.5(6) . . . . ?
C37 C32 C33 N5 177.9(4) . . . . ?
C34 C32 C33 N5 -0.1(5) . . . . ?
C30 N4 C34 C35 178.7(3) . . . . ?
Cd1 N4 C34 C35 1.3(4) . . . . ?
C30 N4 C34 C32 -0.4(4) . . . . ?
Cd1 N4 C34 C32 -177.7(2) . . . . ?
C37 C32 C34 N4 -0.9(5) . . . . ?
C33 C32 C34 N4 177.2(3) . . . . ?
C37 C32 C34 C35 180.0(3) . . . . ?
C33 C32 C34 C35 -1.9(5) . . . . ?
N4 C34 C35 C36 -176.7(3) . . . . ?
C32 C34 C35 C36 2.4(5) . . . . ?
C34 C35 C36 N5 -1.1(6) . . . . ?
C33 N5 C36 C35 -1.0(6) . . . . ?
C30 C31 C37 C32 1.0(5) . . . . ?
C33 C32 C37 C31 -177.4(3) . . . . ?
C34 C32 C37 C31 0.6(5) . . . . ?
O14 C38 N6 C39 179.98(6) . . . . ?
O14 C38 N6 C40 -0.01(7) . . . . ?

_refine_diff_density_max         0.962
_refine_diff_density_min         -0.677
_refine_diff_density_rms         0.083

####################################################################### 
# 
# 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_170621a
_database_code_depnum_ccdc_archive 'CCDC 1897629'
loop_
_audit_author_name
_audit_author_address
'En-Cui Yang'
;Tianjin Normal University
China
;
_audit_update_record             
;
2021-07-17 deposited with the CCDC.	2021-07-22 downloaded from the CCDC.
;
_audit_creation_date             2017-11-15
_audit_creation_method           
;
Olex2 1.2-beta
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C58 H34 Cd2 N10 O8, C8 H6 O4, H2 O, O'
_chemical_formula_sum            'C66 H44 Cd2 N10 O14'
_chemical_formula_weight         1425.91
_chemical_melting_point          ?
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'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.027(3)
_cell_length_b                   13.525(4)
_cell_length_c                   19.934(6)
_cell_angle_alpha                72.128(6)
_cell_angle_beta                 88.935(6)
_cell_angle_gamma                68.331(6)
_cell_volume                     2851.5(14)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    1694
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      20.88
_cell_measurement_theta_min      2.30
_shelx_estimated_absorpt_T_max   0.865
_shelx_estimated_absorpt_T_min   0.839
_exptl_absorpt_coefficient_mu    0.827
_exptl_absorpt_correction_T_max  0.862
_exptl_absorpt_correction_T_min  0.834
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2012/1 (Bruker,2012) was used for absorption correction. wR2(int) was 0.0651 before and 0.0513 after correction. The Ratio of minimum to maximum transmission is 0.8089. The λ/2 correction factor is 0.0015.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colorless
_exptl_crystal_colour_primary    colorless
_exptl_crystal_density_diffrn    1.661
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1436
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.18
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0654
_diffrn_reflns_av_unetI/netI     0.1813
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            16664
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.500
_diffrn_reflns_theta_min         1.079
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5880
_reflns_number_total             11673
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.762
_refine_diff_density_min         -1.678
_refine_diff_density_rms         0.194
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.937
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     833
_refine_ls_number_reflns         11673
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1719
_refine_ls_R_factor_gt           0.0801
_refine_ls_restrained_S_all      0.937
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1089P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1863
_refine_ls_wR_factor_ref         0.2257
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H) groups, All O(H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(O14) = Uanis(O14')
3. Others
 Sof(O14')=1-FVAR(1)
 Sof(O14)=FVAR(1)
4.a Riding coordinates:
 O9(H9), O11(H11A), O13(H13A,H13B)
4.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C5(H5), C6(H6), C7(H7), C10(H10), C11(H11), C12(H12),
 C15(H15), C16(H16), C19(H19), C20(H20), C21(H21), C22(H22), C23(H23), C26(H26),
  C27(H27), C28(H28), C31(H31), C32(H32), C33(H33), C36(H36), C37(H37),
 C39(H39), C40(H40), C41(H41), C45(H45), C46(H46), C48(H48), C49(H49), C53(H53),
  C54(H54), C56(H56), C57(H57), C61(H61), C62(H62), C64(H64), C65(H65)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 1.16728(6) 0.58158(6) 0.06484(3) 0.0265(2) Uani 1 1 d . . . . .
Cd2 Cd 0.75179(6) 0.18877(6) 0.53626(3) 0.0299(2) Uani 1 1 d . . . . .
O1 O 1.0287(7) 0.5431(7) 0.1356(4) 0.056(2) Uani 1 1 d . . . . .
O2 O 1.2031(7) 0.4308(7) 0.1887(4) 0.061(3) Uani 1 1 d . . . . .
O3 O 0.9307(7) 0.2276(8) 0.4866(4) 0.072(3) Uani 1 1 d . . . . .
O4 O 0.7632(7) 0.2946(7) 0.4202(3) 0.045(2) Uani 1 1 d . . . . .
O5 O 1.0223(6) 0.6387(6) -0.0277(3) 0.0387(18) Uani 1 1 d . . . . .
O6 O 1.1772(7) 0.6825(7) -0.0609(4) 0.059(2) Uani 1 1 d . . . . .
O7 O 0.7052(6) 1.0465(7) -0.3505(4) 0.052(2) Uani 1 1 d . . . . .
O8 O 0.8785(6) 1.0226(6) -0.3951(3) 0.0378(17) Uani 1 1 d . . . . .
O9 O 0.7100(7) 0.2359(8) 0.3158(4) 0.062(2) Uani 1 1 d . . . . .
H9 H 0.7146 0.2574 0.3495 0.093 Uiso 1 1 d R . . . .
O10 O 0.5132(8) 0.3367(7) 0.3068(4) 0.062(2) Uani 1 1 d . . . . .
O11 O 0.6340(8) -0.0944(8) 0.1405(5) 0.067(3) Uani 1 1 d . . . . .
H11A H 0.6335 -0.1485 0.1733 0.101 Uiso 1 1 d R . . . .
O12 O 0.4403(9) 0.0158(9) 0.1025(5) 0.080(3) Uani 1 1 d . . . . .
O13 O 0.4357(9) 0.8204(9) 0.2710(5) 0.089(3) Uani 1 1 d . . . . .
H13A H 0.4850 0.8439 0.2849 0.133 Uiso 1 1 d R . . . .
H13B H 0.3661 0.8586 0.2788 0.133 Uiso 1 1 d R . . . .
O14 O 0.3118(13) 0.2551(14) 0.6930(8) 0.068(4) Uani 0.530(10) 1 d . . P A 1
O14' O 1.0015(16) 0.4635(16) 0.5304(9) 0.068(4) Uani 0.470(10) 1 d . . P A 2
N1 N 1.3584(9) 0.2249(8) -0.0671(5) 0.046(2) Uani 1 1 d . . . . .
N2 N 1.3465(6) 0.4384(6) 0.0489(4) 0.0250(18) Uani 1 1 d . . . . .
N3 N 1.3363(7) 0.5929(7) 0.1111(4) 0.0284(18) Uani 1 1 d . . . . .
N4 N 1.1195(7) 0.7602(7) 0.0909(4) 0.0306(19) Uani 1 1 d . . . . .
N5 N 0.7922(8) 1.0366(8) 0.0323(5) 0.049(3) Uani 1 1 d . . . . .
N6 N 1.0660(9) 0.2399(10) 0.7338(5) 0.064(3) Uani 1 1 d . . . . .
N7 N 0.7595(8) 0.2906(8) 0.6157(4) 0.045(2) Uani 1 1 d . . . . .
N8 N 0.5586(7) 0.3113(7) 0.5413(4) 0.034(2) Uani 1 1 d . . . . .
N9 N 0.6054(7) 0.1495(7) 0.4811(4) 0.033(2) Uani 1 1 d . . . . .
N10 N 0.6909(9) -0.1196(8) 0.4006(5) 0.049(2) Uani 1 1 d . . . . .
C1 C 1.2507(9) 0.3107(9) -0.0624(5) 0.040(3) Uani 1 1 d . . . . .
H1 H 1.1805 0.3217 -0.0876 0.048 Uiso 1 1 calc R . . . .
C2 C 1.2442(9) 0.3770(9) -0.0234(5) 0.039(3) Uani 1 1 d . . . . .
H2 H 1.1697 0.4285 -0.0195 0.046 Uiso 1 1 calc R . . . .
C3 C 1.3496(9) 0.3697(9) 0.0118(5) 0.033(2) Uani 1 1 d . . . . .
C4 C 1.4585(9) 0.2851(9) 0.0068(5) 0.033(2) Uani 1 1 d . . . . .
C5 C 1.4556(10) 0.2156(10) -0.0326(5) 0.045(3) Uani 1 1 d . . . . .
H5 H 1.5278 0.1590 -0.0343 0.054 Uiso 1 1 calc R . . . .
C6 C 1.5668(9) 0.2783(9) 0.0377(5) 0.039(3) Uani 1 1 d . . . . .
H6 H 1.6400 0.2251 0.0337 0.047 Uiso 1 1 calc R . . . .
C7 C 1.5635(8) 0.3491(9) 0.0731(5) 0.038(3) Uani 1 1 d . . . . .
H7 H 1.6340 0.3453 0.0941 0.045 Uiso 1 1 calc R . . . .
C8 C 1.4499(8) 0.4301(8) 0.0779(4) 0.028(2) Uani 1 1 d . . . . .
C9 C 1.4462(8) 0.5090(8) 0.1153(5) 0.030(2) Uani 1 1 d . . . . .
C10 C 1.5454(9) 0.5036(10) 0.1525(5) 0.040(3) Uani 1 1 d . . . . .
H10 H 1.6191 0.4450 0.1567 0.048 Uiso 1 1 calc R . . . .
C11 C 1.5364(10) 0.5830(11) 0.1833(6) 0.052(3) Uani 1 1 d . . . . .
H11 H 1.6037 0.5791 0.2079 0.063 Uiso 1 1 calc R . . . .
C12 C 1.4258(10) 0.6700(10) 0.1775(5) 0.046(3) Uani 1 1 d . . . . .
H12 H 1.4169 0.7255 0.1978 0.055 Uiso 1 1 calc R . . . .
C13 C 1.3270(8) 0.6706(10) 0.1395(5) 0.034(3) Uani 1 1 d . . . . .
C14 C 1.2049(9) 0.7642(9) 0.1282(5) 0.035(2) Uani 1 1 d . . . . .
C15 C 1.1847(11) 0.8525(11) 0.1568(6) 0.054(3) Uani 1 1 d . . . . .
H15 H 1.2448 0.8506 0.1864 0.064 Uiso 1 1 calc R . . . .
C16 C 1.0761(10) 0.9401(10) 0.1403(6) 0.049(3) Uani 1 1 d . . . . .
H16 H 1.0629 0.9990 0.1582 0.059 Uiso 1 1 calc R . . . .
C17 C 0.9876(9) 0.9428(9) 0.0986(5) 0.038(3) Uani 1 1 d . . . . .
C18 C 1.0097(8) 0.8490(8) 0.0749(5) 0.029(2) Uani 1 1 d . . . . .
C19 C 0.9201(9) 0.8512(10) 0.0315(5) 0.043(3) Uani 1 1 d . . . . .
H19 H 0.9308 0.7907 0.0157 0.051 Uiso 1 1 calc R . . . .
C20 C 0.8151(9) 0.9442(10) 0.0123(6) 0.044(3) Uani 1 1 d . . . . .
H20 H 0.7552 0.9442 -0.0166 0.053 Uiso 1 1 calc R . . . .
C21 C 0.8756(11) 1.0319(10) 0.0747(6) 0.047(3) Uani 1 1 d . . . . .
H21 H 0.8598 1.0929 0.0909 0.057 Uiso 1 1 calc R . . . .
C22 C 1.0656(11) 0.1748(11) 0.6935(6) 0.054(3) Uani 1 1 d . . . . .
H22 H 1.1381 0.1177 0.6928 0.065 Uiso 1 1 calc R . . . .
C23 C 0.9692(9) 0.1868(10) 0.6550(5) 0.043(3) Uani 1 1 d . . . . .
H23 H 0.9734 0.1382 0.6297 0.052 Uiso 1 1 calc R . . . .
C24 C 0.8598(10) 0.2765(10) 0.6542(5) 0.038(3) Uani 1 1 d . . . . .
C25 C 0.8577(10) 0.3442(10) 0.6934(5) 0.045(3) Uani 1 1 d . . . . .
C26 C 0.9653(12) 0.3195(12) 0.7331(6) 0.059(4) Uani 1 1 d . . . . .
H26 H 0.9637 0.3639 0.7609 0.070 Uiso 1 1 calc R . . . .
C27 C 0.7510(11) 0.4327(11) 0.6933(6) 0.051(3) Uani 1 1 d . . . . .
H27 H 0.7487 0.4811 0.7183 0.062 Uiso 1 1 calc R . . . .
C28 C 0.6506(11) 0.4463(11) 0.6557(6) 0.057(4) Uani 1 1 d . . . . .
H28 H 0.5779 0.5041 0.6550 0.068 Uiso 1 1 calc R . . . .
C29 C 0.6568(10) 0.3730(10) 0.6180(5) 0.041(3) Uani 1 1 d . . . . .
C30 C 0.5454(10) 0.3795(9) 0.5786(5) 0.040(3) Uani 1 1 d . . . . .
C31 C 0.4294(10) 0.4522(10) 0.5849(6) 0.049(3) Uani 1 1 d . . . . .
H31 H 0.4187 0.5007 0.6111 0.058 Uiso 1 1 calc R . . . .
C32 C 0.3326(11) 0.4494(11) 0.5513(7) 0.060(4) Uani 1 1 d . . . . .
H32 H 0.2557 0.4977 0.5546 0.073 Uiso 1 1 calc R . . . .
C33 C 0.3455(10) 0.3779(11) 0.5131(7) 0.058(4) Uani 1 1 d . . . . .
H33 H 0.2798 0.3761 0.4903 0.070 Uiso 1 1 calc R . . . .
C34 C 0.4645(8) 0.3073(9) 0.5106(5) 0.033(2) Uani 1 1 d . . . . .
C35 C 0.4908(9) 0.2223(9) 0.4737(5) 0.040(3) Uani 1 1 d . . . . .
C36 C 0.3985(10) 0.2137(10) 0.4357(5) 0.045(3) Uani 1 1 d . . . . .
H36 H 0.3202 0.2662 0.4302 0.054 Uiso 1 1 calc R . . . .
C37 C 0.4224(9) 0.1308(10) 0.4077(5) 0.047(3) Uani 1 1 d . . . . .
H37 H 0.3615 0.1257 0.3825 0.057 Uiso 1 1 calc R . . . .
C38 C 0.5445(9) 0.0490(9) 0.4173(5) 0.037(3) Uani 1 1 d . . . . .
C39 C 0.5780(12) -0.0456(11) 0.3912(5) 0.052(3) Uani 1 1 d . . . . .
H39 H 0.5191 -0.0550 0.3672 0.063 Uiso 1 1 calc R . . . .
C40 C 0.7739(11) -0.1038(10) 0.4372(6) 0.046(3) Uani 1 1 d . . . . .
H40 H 0.8521 -0.1570 0.4451 0.055 Uiso 1 1 calc R . . . .
C41 C 0.7533(9) -0.0194(9) 0.4626(5) 0.035(2) Uani 1 1 d . . . . .
H41 H 0.8163 -0.0141 0.4858 0.042 Uiso 1 1 calc R . . . .
C42 C 0.6320(9) 0.0650(9) 0.4540(5) 0.033(2) Uani 1 1 d . . . . .
C43 C 1.0927(10) 0.4679(10) 0.1862(5) 0.038(3) Uani 1 1 d . . . . .
C44 C 1.0360(8) 0.4172(8) 0.2496(4) 0.027(2) Uani 1 1 d . . . . .
C45 C 1.1044(8) 0.3334(9) 0.3079(5) 0.040(3) Uani 1 1 d . . . . .
H45 H 1.1877 0.3047 0.3088 0.048 Uiso 1 1 calc R . . . .
C46 C 1.0511(9) 0.2900(9) 0.3665(5) 0.042(3) Uani 1 1 d . . . . .
H46 H 1.0994 0.2335 0.4062 0.050 Uiso 1 1 calc R . . . .
C47 C 0.9272(8) 0.3300(8) 0.3662(5) 0.028(2) Uani 1 1 d . . . . .
C48 C 0.8610(9) 0.4127(9) 0.3083(5) 0.045(3) Uani 1 1 d . . . . .
H48 H 0.7776 0.4412 0.3069 0.054 Uiso 1 1 calc R . . . .
C49 C 0.9145(9) 0.4569(9) 0.2500(5) 0.043(3) Uani 1 1 d . . . . .
H49 H 0.8661 0.5145 0.2108 0.052 Uiso 1 1 calc R . . . .
C50 C 0.8731(9) 0.2790(9) 0.4292(5) 0.034(2) Uani 1 1 d . . . . .
C51 C 1.0745(8) 0.6859(8) -0.0741(5) 0.030(2) Uani 1 1 d . . . . .
C52 C 1.0073(8) 0.7598(8) -0.1460(5) 0.030(2) Uani 1 1 d . . . . .
C53 C 0.8831(8) 0.8057(9) -0.1554(5) 0.037(3) Uani 1 1 d . . . . .
H53 H 0.8393 0.7860 -0.1183 0.044 Uiso 1 1 calc R . . . .
C54 C 0.8249(8) 0.8805(9) -0.2198(5) 0.040(3) Uani 1 1 d . . . . .
H54 H 0.7412 0.9112 -0.2255 0.048 Uiso 1 1 calc R . . . .
C55 C 0.8853(8) 0.9115(8) -0.2760(4) 0.030(2) Uani 1 1 d . . . . .
C56 C 1.0083(8) 0.8667(9) -0.2675(4) 0.034(3) Uani 1 1 d . . . . .
H56 H 1.0512 0.8866 -0.3052 0.041 Uiso 1 1 calc R . . . .
C57 C 1.0674(8) 0.7933(8) -0.2041(5) 0.033(2) Uani 1 1 d . . . . .
H57 H 1.1511 0.7639 -0.1990 0.040 Uiso 1 1 calc R . . . .
C58 C 0.8175(9) 0.9968(8) -0.3444(5) 0.034(2) Uani 1 1 d . . . . .
C59 C 0.5947(11) 0.2657(10) 0.2933(6) 0.045(3) Uani 1 1 d . . . . .
C60 C 0.5795(9) 0.1975(9) 0.2505(5) 0.040(3) Uani 1 1 d . . . . .
C61 C 0.4665(9) 0.2203(10) 0.2215(5) 0.040(3) Uani 1 1 d . . . . .
H61 H 0.4001 0.2787 0.2276 0.048 Uiso 1 1 calc R . . . .
C62 C 0.4529(9) 0.1557(10) 0.1832(5) 0.046(3) Uani 1 1 d . . . . .
H62 H 0.3771 0.1736 0.1615 0.055 Uiso 1 1 calc R . . . .
C63 C 0.5483(10) 0.0653(10) 0.1762(5) 0.041(3) Uani 1 1 d . . . . .
C64 C 0.6643(9) 0.0424(9) 0.2061(5) 0.039(3) Uani 1 1 d . . . . .
H64 H 0.7303 -0.0172 0.2009 0.047 Uiso 1 1 calc R . . . .
C65 C 0.6793(9) 0.1085(9) 0.2428(5) 0.039(3) Uani 1 1 d . . . . .
H65 H 0.7555 0.0941 0.2624 0.047 Uiso 1 1 calc R . . . .
C66 C 0.5349(12) -0.0064(12) 0.1361(6) 0.054(3) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cd1 O1 2.268(7) . ?
Cd1 O2 2.596(7) . ?
Cd1 O5 2.300(7) . ?
Cd1 O6 2.483(7) . ?
Cd1 N2 2.401(7) . ?
Cd1 N3 2.323(8) . ?
Cd1 N4 2.484(8) . ?
Cd2 O3 2.515(8) . ?
Cd2 O4 2.350(6) . ?
Cd2 O8 2.214(6) 1_546 ?
Cd2 N7 2.418(10) . ?
Cd2 N8 2.325(8) . ?
Cd2 N9 2.390(9) . ?
O1 C43 1.210(12) . ?
O2 C43 1.229(12) . ?
O3 C50 1.208(11) . ?
O4 C50 1.266(11) . ?
O5 C51 1.251(11) . ?
O6 C51 1.248(11) . ?
O7 C58 1.255(11) . ?
O8 Cd2 2.214(6) 1_564 ?
O8 C58 1.275(11) . ?
O9 H9 0.8201 . ?
O9 C59 1.337(13) . ?
O10 C59 1.188(13) . ?
O11 H11A 0.8200 . ?
O11 C66 1.318(14) . ?
O12 C66 1.219(14) . ?
O13 H13A 0.8540 . ?
O13 H13B 0.8465 . ?
O14' O14' 1.30(3) 2_766 ?
N1 C1 1.409(13) . ?
N1 C5 1.314(14) . ?
N2 C3 1.344(13) . ?
N2 C8 1.333(12) . ?
N3 C9 1.371(12) . ?
N3 C13 1.308(13) . ?
N4 C14 1.306(12) . ?
N4 C18 1.377(11) . ?
N5 C20 1.359(14) . ?
N5 C21 1.295(14) . ?
N6 C22 1.364(15) . ?
N6 C26 1.286(15) . ?
N7 C24 1.363(13) . ?
N7 C29 1.336(13) . ?
N8 C30 1.319(13) . ?
N8 C34 1.323(12) . ?
N9 C35 1.345(12) . ?
N9 C42 1.342(13) . ?
N10 C39 1.330(15) . ?
N10 C40 1.361(14) . ?
C1 H1 0.9300 . ?
C1 C2 1.337(15) . ?
C2 H2 0.9300 . ?
C2 C3 1.418(14) . ?
C3 C4 1.412(13) . ?
C4 C5 1.406(15) . ?
C4 C6 1.411(14) . ?
C5 H5 0.9300 . ?
C6 H6 0.9300 . ?
C6 C7 1.342(15) . ?
C7 H7 0.9300 . ?
C7 C8 1.426(13) . ?
C8 C9 1.465(14) . ?
C9 C10 1.384(13) . ?
C10 H10 0.9300 . ?
C10 C11 1.363(16) . ?
C11 H11 0.9300 . ?
C11 C12 1.392(15) . ?
C12 H12 0.9300 . ?
C12 C13 1.418(14) . ?
C13 C14 1.507(14) . ?
C14 C15 1.417(15) . ?
C15 H15 0.9300 . ?
C15 C16 1.361(15) . ?
C16 H16 0.9300 . ?
C16 C17 1.347(15) . ?
C17 C18 1.420(14) . ?
C17 C21 1.402(15) . ?
C18 C19 1.380(14) . ?
C19 H19 0.9300 . ?
C19 C20 1.369(14) . ?
C20 H20 0.9300 . ?
C21 H21 0.9300 . ?
C22 H22 0.9300 . ?
C22 C23 1.334(15) . ?
C23 H23 0.9300 . ?
C23 C24 1.419(14) . ?
C24 C25 1.368(15) . ?
C25 C26 1.403(16) . ?
C25 C27 1.394(15) . ?
C26 H26 0.9300 . ?
C27 H27 0.9300 . ?
C27 C28 1.356(16) . ?
C28 H28 0.9300 . ?
C28 C29 1.398(16) . ?
C29 C30 1.525(15) . ?
C30 C31 1.409(14) . ?
C31 H31 0.9300 . ?
C31 C32 1.372(17) . ?
C32 H32 0.9300 . ?
C32 C33 1.370(17) . ?
C33 H33 0.9300 . ?
C33 C34 1.407(14) . ?
C34 C35 1.484(15) . ?
C35 C36 1.414(15) . ?
C36 H36 0.9300 . ?
C36 C37 1.339(16) . ?
C37 H37 0.9300 . ?
C37 C38 1.448(14) . ?
C38 C39 1.445(16) . ?
C38 C42 1.408(14) . ?
C39 H39 0.9300 . ?
C40 H40 0.9300 . ?
C40 C41 1.328(15) . ?
C41 H41 0.9300 . ?
C41 C42 1.456(14) . ?
C43 C44 1.522(12) . ?
C44 C45 1.361(12) . ?
C44 C49 1.359(13) . ?
C45 H45 0.9300 . ?
C45 C46 1.395(12) . ?
C46 H46 0.9300 . ?
C46 C47 1.384(13) . ?
C47 C48 1.343(13) . ?
C47 C50 1.498(12) . ?
C48 H48 0.9300 . ?
C48 C49 1.397(12) . ?
C49 H49 0.9300 . ?
C51 C52 1.508(12) . ?
C52 C53 1.381(12) . ?
C52 C57 1.400(12) . ?
C53 H53 0.9300 . ?
C53 C54 1.369(12) . ?
C54 H54 0.9300 . ?
C54 C55 1.367(12) . ?
C55 C56 1.367(12) . ?
C55 C58 1.495(12) . ?
C56 H56 0.9300 . ?
C56 C57 1.353(12) . ?
C57 H57 0.9300 . ?
C59 C60 1.492(16) . ?
C60 C61 1.373(14) . ?
C60 C65 1.397(14) . ?
C61 H61 0.9300 . ?
C61 C62 1.376(16) . ?
C62 H62 0.9300 . ?
C62 C63 1.377(15) . ?
C63 C64 1.413(14) . ?
C63 C66 1.483(17) . ?
C64 H64 0.9300 . ?
C64 C65 1.377(15) . ?
C65 H65 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
O1 Cd1 O2 51.6(2) . . ?
O1 Cd1 O5 85.6(2) . . ?
O1 Cd1 O6 138.8(3) . . ?
O1 Cd1 N2 123.2(3) . . ?
O1 Cd1 N3 120.9(3) . . ?
O1 Cd1 N4 90.1(3) . . ?
O5 Cd1 O2 129.5(3) . . ?
O5 Cd1 O6 54.3(2) . . ?
O5 Cd1 N2 109.5(2) . . ?
O5 Cd1 N3 149.7(2) . . ?
O5 Cd1 N4 100.6(3) . . ?
O6 Cd1 O2 164.2(3) . . ?
O6 Cd1 N4 88.8(3) . . ?
N2 Cd1 O2 80.9(2) . . ?
N2 Cd1 O6 83.6(3) . . ?
N2 Cd1 N4 135.7(3) . . ?
N3 Cd1 O2 80.7(3) . . ?
N3 Cd1 O6 96.5(3) . . ?
N3 Cd1 N2 69.8(3) . . ?
N3 Cd1 N4 67.8(3) . . ?
N4 Cd1 O2 104.3(3) . . ?
O4 Cd2 O3 52.5(3) . . ?
O4 Cd2 N7 108.9(3) . . ?
O4 Cd2 N9 84.3(3) . . ?
O8 Cd2 O3 88.1(3) 1_546 . ?
O8 Cd2 O4 130.0(2) 1_546 . ?
O8 Cd2 N7 96.0(3) 1_546 . ?
O8 Cd2 N8 135.9(2) 1_546 . ?
O8 Cd2 N9 105.0(3) 1_546 . ?
N7 Cd2 O3 86.6(3) . . ?
N8 Cd2 O3 130.6(3) . . ?
N8 Cd2 O4 93.7(3) . . ?
N8 Cd2 N7 70.5(3) . . ?
N8 Cd2 N9 69.5(3) . . ?
N9 Cd2 O3 128.8(3) . . ?
N9 Cd2 N7 138.5(3) . . ?
C43 O1 Cd1 101.2(6) . . ?
C43 O2 Cd1 84.8(6) . . ?
C50 O3 Cd2 89.9(7) . . ?
C50 O4 Cd2 96.3(6) . . ?
C51 O5 Cd1 96.0(6) . . ?
C51 O6 Cd1 87.5(6) . . ?
C58 O8 Cd2 102.8(6) . 1_564 ?
C59 O9 H9 110.1 . . ?
C66 O11 H11A 109.3 . . ?
H13A O13 H13B 107.4 . . ?
C5 N1 C1 115.9(10) . . ?
C3 N2 Cd1 124.9(6) . . ?
C8 N2 Cd1 116.3(6) . . ?
C8 N2 C3 118.8(8) . . ?
C9 N3 Cd1 118.5(7) . . ?
C13 N3 Cd1 121.3(6) . . ?
C13 N3 C9 119.8(9) . . ?
C14 N4 Cd1 115.4(7) . . ?
C14 N4 C18 118.4(9) . . ?
C18 N4 Cd1 125.9(7) . . ?
C21 N5 C20 116.0(10) . . ?
C26 N6 C22 116.4(11) . . ?
C24 N7 Cd2 126.1(7) . . ?
C29 N7 Cd2 116.3(8) . . ?
C29 N7 C24 117.5(10) . . ?
C30 N8 Cd2 118.4(7) . . ?
C30 N8 C34 121.4(9) . . ?
C34 N8 Cd2 120.1(7) . . ?
C35 N9 Cd2 116.2(8) . . ?
C42 N9 Cd2 124.2(6) . . ?
C42 N9 C35 119.4(9) . . ?
C39 N10 C40 117.1(11) . . ?
N1 C1 H1 118.3 . . ?
C2 C1 N1 123.4(10) . . ?
C2 C1 H1 118.3 . . ?
C1 C2 H2 119.6 . . ?
C1 C2 C3 120.7(10) . . ?
C3 C2 H2 119.6 . . ?
N2 C3 C2 122.1(9) . . ?
N2 C3 C4 121.5(9) . . ?
C4 C3 C2 116.4(10) . . ?
C5 C4 C3 118.7(10) . . ?
C5 C4 C6 122.6(9) . . ?
C6 C4 C3 118.6(10) . . ?
N1 C5 C4 124.8(10) . . ?
N1 C5 H5 117.6 . . ?
C4 C5 H5 117.6 . . ?
C4 C6 H6 120.2 . . ?
C7 C6 C4 119.5(10) . . ?
C7 C6 H6 120.2 . . ?
C6 C7 H7 120.6 . . ?
C6 C7 C8 118.8(10) . . ?
C8 C7 H7 120.6 . . ?
N2 C8 C7 122.7(10) . . ?
N2 C8 C9 118.4(8) . . ?
C7 C8 C9 118.9(9) . . ?
N3 C9 C8 116.1(9) . . ?
N3 C9 C10 119.9(10) . . ?
C10 C9 C8 124.0(9) . . ?
C9 C10 H10 119.6 . . ?
C11 C10 C9 120.8(10) . . ?
C11 C10 H10 119.6 . . ?
C10 C11 H11 120.3 . . ?
C10 C11 C12 119.4(11) . . ?
C12 C11 H11 120.3 . . ?
C11 C12 H12 121.3 . . ?
C11 C12 C13 117.3(11) . . ?
C13 C12 H12 121.3 . . ?
N3 C13 C12 122.7(10) . . ?
N3 C13 C14 116.4(9) . . ?
C12 C13 C14 120.8(11) . . ?
N4 C14 C13 117.1(10) . . ?
N4 C14 C15 121.8(10) . . ?
C15 C14 C13 121.1(10) . . ?
C14 C15 H15 120.4 . . ?
C16 C15 C14 119.2(11) . . ?
C16 C15 H15 120.4 . . ?
C15 C16 H16 119.5 . . ?
C17 C16 C15 121.0(11) . . ?
C17 C16 H16 119.5 . . ?
C16 C17 C18 117.8(10) . . ?
C16 C17 C21 125.6(11) . . ?
C21 C17 C18 116.6(10) . . ?
N4 C18 C17 121.7(9) . . ?
N4 C18 C19 119.9(10) . . ?
C19 C18 C17 118.3(10) . . ?
C18 C19 H19 120.7 . . ?
C20 C19 C18 118.7(11) . . ?
C20 C19 H19 120.7 . . ?
N5 C20 C19 124.6(12) . . ?
N5 C20 H20 117.7 . . ?
C19 C20 H20 117.7 . . ?
N5 C21 C17 125.7(11) . . ?
N5 C21 H21 117.1 . . ?
C17 C21 H21 117.1 . . ?
N6 C22 H22 117.5 . . ?
C23 C22 N6 125.0(11) . . ?
C23 C22 H22 117.5 . . ?
C22 C23 H23 121.4 . . ?
C22 C23 C24 117.3(11) . . ?
C24 C23 H23 121.4 . . ?
N7 C24 C23 118.7(10) . . ?
N7 C24 C25 122.2(10) . . ?
C25 C24 C23 119.1(10) . . ?
C24 C25 C26 117.2(11) . . ?
C24 C25 C27 119.9(11) . . ?
C27 C25 C26 122.9(12) . . ?
N6 C26 C25 124.9(12) . . ?
N6 C26 H26 117.5 . . ?
C25 C26 H26 117.5 . . ?
C25 C27 H27 120.9 . . ?
C28 C27 C25 118.2(12) . . ?
C28 C27 H27 120.9 . . ?
C27 C28 H28 120.1 . . ?
C27 C28 C29 119.7(12) . . ?
C29 C28 H28 120.1 . . ?
N7 C29 C28 122.5(11) . . ?
N7 C29 C30 115.4(11) . . ?
C28 C29 C30 122.0(11) . . ?
N8 C30 C29 118.9(9) . . ?
N8 C30 C31 120.0(11) . . ?
C31 C30 C29 121.1(11) . . ?
C30 C31 H31 121.0 . . ?
C32 C31 C30 118.1(12) . . ?
C32 C31 H31 121.0 . . ?
C31 C32 H32 118.9 . . ?
C33 C32 C31 122.3(11) . . ?
C33 C32 H32 118.9 . . ?
C32 C33 H33 122.1 . . ?
C32 C33 C34 115.7(12) . . ?
C34 C33 H33 122.1 . . ?
N8 C34 C33 122.5(11) . . ?
N8 C34 C35 116.3(9) . . ?
C33 C34 C35 121.2(10) . . ?
N9 C35 C34 117.2(10) . . ?
N9 C35 C36 121.1(11) . . ?
C36 C35 C34 121.6(10) . . ?
C35 C36 H36 119.6 . . ?
C37 C36 C35 120.8(11) . . ?
C37 C36 H36 119.6 . . ?
C36 C37 H37 120.5 . . ?
C36 C37 C38 119.0(11) . . ?
C38 C37 H37 120.5 . . ?
C39 C38 C37 123.0(11) . . ?
C42 C38 C37 116.8(11) . . ?
C42 C38 C39 120.2(10) . . ?
N10 C39 C38 121.9(10) . . ?
N10 C39 H39 119.1 . . ?
C38 C39 H39 119.1 . . ?
N10 C40 H40 117.0 . . ?
C41 C40 N10 126.0(11) . . ?
C41 C40 H40 117.0 . . ?
C40 C41 H41 120.1 . . ?
C40 C41 C42 119.8(10) . . ?
C42 C41 H41 120.1 . . ?
N9 C42 C38 122.7(10) . . ?
N9 C42 C41 122.2(9) . . ?
C38 C42 C41 115.0(10) . . ?
O1 C43 O2 122.4(9) . . ?
O1 C43 C44 119.4(9) . . ?
O2 C43 C44 118.2(9) . . ?
C45 C44 C43 121.5(8) . . ?
C49 C44 C43 120.4(9) . . ?
C49 C44 C45 118.1(8) . . ?
C44 C45 H45 119.6 . . ?
C44 C45 C46 120.8(9) . . ?
C46 C45 H45 119.6 . . ?
C45 C46 H46 119.6 . . ?
C47 C46 C45 120.8(8) . . ?
C47 C46 H46 119.6 . . ?
C46 C47 C50 119.3(8) . . ?
C48 C47 C46 117.6(8) . . ?
C48 C47 C50 123.1(9) . . ?
C47 C48 H48 119.2 . . ?
C47 C48 C49 121.5(9) . . ?
C49 C48 H48 119.2 . . ?
C44 C49 C48 121.2(9) . . ?
C44 C49 H49 119.4 . . ?
C48 C49 H49 119.4 . . ?
O3 C50 O4 121.2(9) . . ?
O3 C50 C47 121.5(9) . . ?
O4 C50 C47 117.2(9) . . ?
O5 C51 C52 119.5(8) . . ?
O6 C51 O5 122.1(9) . . ?
O6 C51 C52 118.1(8) . . ?
C53 C52 C51 121.0(8) . . ?
C53 C52 C57 117.1(8) . . ?
C57 C52 C51 121.6(8) . . ?
C52 C53 H53 120.2 . . ?
C54 C53 C52 119.5(8) . . ?
C54 C53 H53 120.2 . . ?
C53 C54 H54 118.8 . . ?
C55 C54 C53 122.4(9) . . ?
C55 C54 H54 118.8 . . ?
C54 C55 C58 120.2(8) . . ?
C56 C55 C54 118.8(8) . . ?
C56 C55 C58 120.9(8) . . ?
C55 C56 H56 120.2 . . ?
C57 C56 C55 119.7(8) . . ?
C57 C56 H56 120.2 . . ?
C52 C57 H57 118.7 . . ?
C56 C57 C52 122.5(9) . . ?
C56 C57 H57 118.7 . . ?
O7 C58 O8 120.9(9) . . ?
O7 C58 C55 121.3(9) . . ?
O8 C58 C55 117.6(9) . . ?
O9 C59 C60 112.3(10) . . ?
O10 C59 O9 124.0(12) . . ?
O10 C59 C60 123.6(12) . . ?
C61 C60 C59 119.4(10) . . ?
C61 C60 C65 120.9(11) . . ?
C65 C60 C59 119.7(10) . . ?
C60 C61 H61 120.5 . . ?
C60 C61 C62 119.0(10) . . ?
C62 C61 H61 120.5 . . ?
C61 C62 H62 119.1 . . ?
C61 C62 C63 121.9(11) . . ?
C63 C62 H62 119.1 . . ?
C62 C63 C64 118.7(11) . . ?
C62 C63 C66 122.6(11) . . ?
C64 C63 C66 118.7(11) . . ?
C63 C64 H64 120.1 . . ?
C65 C64 C63 119.8(10) . . ?
C65 C64 H64 120.1 . . ?
C60 C65 H65 120.2 . . ?
C64 C65 C60 119.7(10) . . ?
C64 C65 H65 120.2 . . ?
O11 C66 C63 113.6(11) . . ?
O12 C66 O11 124.3(14) . . ?
O12 C66 C63 122.1(13) . . ?

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
O9 H9 O4 0.82 1.81 2.609(11) 165.8 .
O11 H11A O14 0.82 2.57 3.281(18) 145.4 2_656
O13 H13A O14 0.85 2.28 2.849(18) 123.7 2_666
O13 H13B O7 0.85 2.17 2.834(12) 135.4 2_675
C1 H1 O1 0.93 2.49 3.292(13) 144.3 2_765
C7 H7 O6 0.93 2.28 3.004(12) 134.1 2_865
C12 H12 O13 0.93 2.28 3.183(15) 163.8 1_655
C19 H19 O5 0.93 2.36 3.254(14) 161.0 .
C23 H23 O8 0.93 2.41 3.210(14) 144.1 1_546
C28 H28 O10 0.93 2.38 3.174(15) 143.7 2_666

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cd1 O1 C43 O2 -1.4(13) . . . . ?
Cd1 O1 C43 C44 178.2(8) . . . . ?
Cd1 O2 C43 O1 1.2(12) . . . . ?
Cd1 O2 C43 C44 -178.4(9) . . . . ?
Cd1 O5 C51 O6 4.6(11) . . . . ?
Cd1 O5 C51 C52 -168.5(8) . . . . ?
Cd1 O6 C51 O5 -4.2(10) . . . . ?
Cd1 O6 C51 C52 168.9(8) . . . . ?
Cd1 N2 C3 C2 1.2(12) . . . . ?
Cd1 N2 C3 C4 -178.0(6) . . . . ?
Cd1 N2 C8 C7 179.8(6) . . . . ?
Cd1 N2 C8 C9 -1.3(10) . . . . ?
Cd1 N3 C9 C8 11.0(10) . . . . ?
Cd1 N3 C9 C10 -169.8(7) . . . . ?
Cd1 N3 C13 C12 170.3(7) . . . . ?
Cd1 N3 C13 C14 -11.2(11) . . . . ?
Cd1 N4 C14 C13 10.6(10) . . . . ?
Cd1 N4 C14 C15 -169.8(8) . . . . ?
Cd1 N4 C18 C17 173.2(6) . . . . ?
Cd1 N4 C18 C19 -10.4(12) . . . . ?
Cd2 O3 C50 O4 3.3(11) . . . . ?
Cd2 O3 C50 C47 -178.7(9) . . . . ?
Cd2 O4 C50 O3 -3.6(12) . . . . ?
Cd2 O4 C50 C47 178.3(8) . . . . ?
Cd2 O8 C58 O7 16.9(12) 1_564 . . . ?
Cd2 O8 C58 C55 -158.8(8) 1_564 . . . ?
Cd2 N7 C24 C23 -7.2(13) . . . . ?
Cd2 N7 C24 C25 174.5(7) . . . . ?
Cd2 N7 C29 C28 -173.2(8) . . . . ?
Cd2 N7 C29 C30 8.7(11) . . . . ?
Cd2 N8 C30 C29 -1.4(12) . . . . ?
Cd2 N8 C30 C31 -177.8(7) . . . . ?
Cd2 N8 C34 C33 178.8(8) . . . . ?
Cd2 N8 C34 C35 -0.4(11) . . . . ?
Cd2 N9 C35 C34 -9.8(10) . . . . ?
Cd2 N9 C35 C36 173.8(7) . . . . ?
Cd2 N9 C42 C38 -175.3(6) . . . . ?
Cd2 N9 C42 C41 6.9(12) . . . . ?
O1 C43 C44 C45 -179.3(11) . . . . ?
O1 C43 C44 C49 -1.0(16) . . . . ?
O2 C43 C44 C45 0.4(16) . . . . ?
O2 C43 C44 C49 178.7(11) . . . . ?
O5 C51 C52 C53 21.0(15) . . . . ?
O5 C51 C52 C57 -165.1(10) . . . . ?
O6 C51 C52 C53 -152.3(11) . . . . ?
O6 C51 C52 C57 21.6(15) . . . . ?
O9 C59 C60 C61 -177.9(9) . . . . ?
O9 C59 C60 C65 4.7(14) . . . . ?
O10 C59 C60 C61 3.5(16) . . . . ?
O10 C59 C60 C65 -173.9(10) . . . . ?
N1 C1 C2 C3 4.8(16) . . . . ?
N2 C3 C4 C5 179.7(9) . . . . ?
N2 C3 C4 C6 -4.1(14) . . . . ?
N2 C8 C9 N3 -6.2(12) . . . . ?
N2 C8 C9 C10 174.5(8) . . . . ?
N3 C9 C10 C11 -2.3(15) . . . . ?
N3 C13 C14 N4 -0.5(13) . . . . ?
N3 C13 C14 C15 179.8(9) . . . . ?
N4 C14 C15 C16 -5.2(17) . . . . ?
N4 C18 C19 C20 -175.3(9) . . . . ?
N6 C22 C23 C24 2.2(19) . . . . ?
N7 C24 C25 C26 177.7(10) . . . . ?
N7 C24 C25 C27 -1.6(16) . . . . ?
N7 C29 C30 N8 -5.1(13) . . . . ?
N7 C29 C30 C31 171.2(9) . . . . ?
N8 C30 C31 C32 -0.1(16) . . . . ?
N8 C34 C35 N9 7.0(13) . . . . ?
N8 C34 C35 C36 -176.7(9) . . . . ?
N9 C35 C36 C37 1.8(15) . . . . ?
N10 C40 C41 C42 1.9(17) . . . . ?
C1 N1 C5 C4 -0.8(15) . . . . ?
C1 C2 C3 N2 177.2(9) . . . . ?
C1 C2 C3 C4 -3.6(14) . . . . ?
C2 C3 C4 C5 0.5(13) . . . . ?
C2 C3 C4 C6 176.6(8) . . . . ?
C3 N2 C8 C7 -1.9(13) . . . . ?
C3 N2 C8 C9 177.1(8) . . . . ?
C3 C4 C5 N1 1.7(15) . . . . ?
C3 C4 C6 C7 2.3(14) . . . . ?
C4 C6 C7 C8 -0.4(14) . . . . ?
C5 N1 C1 C2 -2.5(15) . . . . ?
C5 C4 C6 C7 178.3(9) . . . . ?
C6 C4 C5 N1 -174.2(10) . . . . ?
C6 C7 C8 N2 0.2(14) . . . . ?
C6 C7 C8 C9 -178.8(9) . . . . ?
C7 C8 C9 N3 172.7(8) . . . . ?
C7 C8 C9 C10 -6.5(13) . . . . ?
C8 N2 C3 C2 -177.0(8) . . . . ?
C8 N2 C3 C4 3.9(13) . . . . ?
C8 C9 C10 C11 176.9(9) . . . . ?
C9 N3 C13 C12 -2.6(14) . . . . ?
C9 N3 C13 C14 175.9(8) . . . . ?
C9 C10 C11 C12 0.6(16) . . . . ?
C10 C11 C12 C13 0.2(16) . . . . ?
C11 C12 C13 N3 0.9(15) . . . . ?
C11 C12 C13 C14 -177.6(9) . . . . ?
C12 C13 C14 N4 178.1(9) . . . . ?
C12 C13 C14 C15 -1.6(14) . . . . ?
C13 N3 C9 C8 -176.0(8) . . . . ?
C13 N3 C9 C10 3.3(13) . . . . ?
C13 C14 C15 C16 174.4(10) . . . . ?
C14 N4 C18 C17 -0.7(13) . . . . ?
C14 N4 C18 C19 175.6(9) . . . . ?
C14 C15 C16 C17 1.2(18) . . . . ?
C15 C16 C17 C18 2.7(16) . . . . ?
C15 C16 C17 C21 -175.7(11) . . . . ?
C16 C17 C18 N4 -3.1(14) . . . . ?
C16 C17 C18 C19 -179.4(10) . . . . ?
C16 C17 C21 N5 177.1(11) . . . . ?
C17 C18 C19 C20 1.2(14) . . . . ?
C18 N4 C14 C13 -174.9(8) . . . . ?
C18 N4 C14 C15 4.8(14) . . . . ?
C18 C17 C21 N5 -1.4(16) . . . . ?
C18 C19 C20 N5 0.7(16) . . . . ?
C20 N5 C21 C17 3.1(16) . . . . ?
C21 N5 C20 C19 -2.7(16) . . . . ?
C21 C17 C18 N4 175.5(9) . . . . ?
C21 C17 C18 C19 -0.9(13) . . . . ?
C22 N6 C26 C25 -1(2) . . . . ?
C22 C23 C24 N7 -179.6(10) . . . . ?
C22 C23 C24 C25 -1.3(16) . . . . ?
C23 C24 C25 C26 -0.6(16) . . . . ?
C23 C24 C25 C27 -179.9(10) . . . . ?
C24 N7 C29 C28 2.6(15) . . . . ?
C24 N7 C29 C30 -175.5(8) . . . . ?
C24 C25 C26 N6 1.8(19) . . . . ?
C24 C25 C27 C28 2.3(17) . . . . ?
C25 C27 C28 C29 -0.6(17) . . . . ?
C26 N6 C22 C23 -1(2) . . . . ?
C26 C25 C27 C28 -177.0(11) . . . . ?
C27 C25 C26 N6 -178.9(12) . . . . ?
C27 C28 C29 N7 -1.9(17) . . . . ?
C27 C28 C29 C30 176.1(10) . . . . ?
C28 C29 C30 N8 176.7(10) . . . . ?
C28 C29 C30 C31 -6.9(16) . . . . ?
C29 N7 C24 C23 177.5(9) . . . . ?
C29 N7 C24 C25 -0.8(15) . . . . ?
C29 C30 C31 C32 -176.4(10) . . . . ?
C30 N8 C34 C33 2.7(15) . . . . ?
C30 N8 C34 C35 -176.5(9) . . . . ?
C30 C31 C32 C33 0.8(19) . . . . ?
C31 C32 C33 C34 0.1(19) . . . . ?
C32 C33 C34 N8 -1.8(17) . . . . ?
C32 C33 C34 C35 177.3(10) . . . . ?
C33 C34 C35 N9 -172.2(9) . . . . ?
C33 C34 C35 C36 4.2(15) . . . . ?
C34 N8 C30 C29 174.7(8) . . . . ?
C34 N8 C30 C31 -1.7(15) . . . . ?
C34 C35 C36 C37 -174.4(9) . . . . ?
C35 N9 C42 C38 0.3(13) . . . . ?
C35 N9 C42 C41 -177.5(8) . . . . ?
C35 C36 C37 C38 0.5(15) . . . . ?
C36 C37 C38 C39 177.7(10) . . . . ?
C36 C37 C38 C42 -2.2(14) . . . . ?
C37 C38 C39 N10 179.9(9) . . . . ?
C37 C38 C42 N9 1.9(13) . . . . ?
C37 C38 C42 C41 179.8(8) . . . . ?
C39 N10 C40 C41 -2.2(17) . . . . ?
C39 C38 C42 N9 -178.1(9) . . . . ?
C39 C38 C42 C41 -0.2(13) . . . . ?
C40 N10 C39 C38 1.2(16) . . . . ?
C40 C41 C42 N9 177.3(9) . . . . ?
C40 C41 C42 C38 -0.6(14) . . . . ?
C42 N9 C35 C34 174.2(8) . . . . ?
C42 N9 C35 C36 -2.2(13) . . . . ?
C42 C38 C39 N10 -0.1(15) . . . . ?
C43 C44 C45 C46 178.1(10) . . . . ?
C43 C44 C49 C48 -178.8(11) . . . . ?
C44 C45 C46 C47 0.9(18) . . . . ?
C45 C44 C49 C48 -0.5(17) . . . . ?
C45 C46 C47 C48 -0.9(17) . . . . ?
C45 C46 C47 C50 178.1(10) . . . . ?
C46 C47 C48 C49 0.2(18) . . . . ?
C46 C47 C50 O3 20.7(16) . . . . ?
C46 C47 C50 O4 -161.2(10) . . . . ?
C47 C48 C49 C44 0.5(19) . . . . ?
C48 C47 C50 O3 -160.3(12) . . . . ?
C48 C47 C50 O4 17.8(16) . . . . ?
C49 C44 C45 C46 -0.2(17) . . . . ?
C50 C47 C48 C49 -178.8(11) . . . . ?
C51 C52 C53 C54 174.2(11) . . . . ?
C51 C52 C57 C56 -174.6(10) . . . . ?
C52 C53 C54 C55 0.4(18) . . . . ?
C53 C52 C57 C56 -0.4(16) . . . . ?
C53 C54 C55 C56 -0.4(17) . . . . ?
C53 C54 C55 C58 -177.7(11) . . . . ?
C54 C55 C56 C57 -0.1(16) . . . . ?
C54 C55 C58 O7 4.3(16) . . . . ?
C54 C55 C58 O8 180.0(10) . . . . ?
C55 C56 C57 C52 0.5(17) . . . . ?
C56 C55 C58 O7 -172.9(10) . . . . ?
C56 C55 C58 O8 2.7(15) . . . . ?
C57 C52 C53 C54 0.0(16) . . . . ?
C58 C55 C56 C57 177.2(10) . . . . ?
C59 C60 C61 C62 -178.8(9) . . . . ?
C59 C60 C65 C64 177.0(9) . . . . ?
C60 C61 C62 C63 3.3(15) . . . . ?
C61 C60 C65 C64 -0.4(15) . . . . ?
C61 C62 C63 C64 -3.4(15) . . . . ?
C61 C62 C63 C66 179.0(10) . . . . ?
C62 C63 C64 C65 1.6(15) . . . . ?
C62 C63 C66 O11 -174.4(10) . . . . ?
C62 C63 C66 O12 5.9(17) . . . . ?
C63 C64 C65 C60 0.3(15) . . . . ?
C64 C63 C66 O11 7.9(14) . . . . ?
C64 C63 C66 O12 -171.8(11) . . . . ?
C65 C60 C61 C62 -1.4(15) . . . . ?
C66 C63 C64 C65 179.3(10) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_a181229a
_database_code_depnum_ccdc_archive 'CCDC 1897630'
loop_
_audit_author_name
_audit_author_address
'En-Cui Yang'
;Tianjin Normal University
China
;
_audit_update_record             
;
2021-07-17 deposited with the CCDC.	2021-07-22 downloaded from the CCDC.
;
_audit_creation_date             2021-06-28
_audit_creation_method           
;
Olex2 1.2-beta
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C148 H92 Cd8 N20 O36, 6(C3 H7 N O), 10(H2 O)'
_chemical_formula_sum            'C166 H154 Cd8 N26 O52'
_chemical_formula_weight         4244.34
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   18.7384(8)
_cell_length_b                   20.6651(8)
_cell_length_c                   12.0896(4)
_cell_angle_alpha                90
_cell_angle_beta                 103.421(4)
_cell_angle_gamma                90
_cell_volume                     4553.6(3)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    8869
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.4970
_cell_measurement_theta_min      2.2890
_shelx_estimated_absorpt_T_max   0.825
_shelx_estimated_absorpt_T_min   0.788
_exptl_absorpt_coefficient_mu    1.002
_exptl_absorpt_correction_T_max  0.818
_exptl_absorpt_correction_T_min  0.778
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            brown
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.548
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2132
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0387
_diffrn_reflns_av_unetI/netI     0.0511
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            21581
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.009
_diffrn_reflns_theta_max         25.009
_diffrn_reflns_theta_min         2.266
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2740
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -76.00  47.00   1.00   10.78    --   11.16   0.00 -60.00  123
  2  ω      9.00  47.00   1.00   10.78    --   11.16 -99.00 120.00   38
  3  ω    -13.00  30.00   1.00   10.78    --  -11.24 -99.00-120.00   43
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0266543000
_diffrn_orient_matrix_UB_12      0.0243028000
_diffrn_orient_matrix_UB_13      0.0195908000
_diffrn_orient_matrix_UB_21      -0.0276369000
_diffrn_orient_matrix_UB_22      0.0240726000
_diffrn_orient_matrix_UB_23      -0.0134948000
_diffrn_orient_matrix_UB_31      -0.0063371000
_diffrn_orient_matrix_UB_32      -0.0026789000
_diffrn_orient_matrix_UB_33      0.0554405000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6624
_reflns_number_total             8016
_reflns_odcompleteness_completeness 99.90
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.084
_refine_diff_density_min         -1.138
_refine_diff_density_rms         0.113
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     597
_refine_ls_number_reflns         8016
_refine_ls_number_restraints     58
_refine_ls_R_factor_all          0.0583
_refine_ls_R_factor_gt           0.0455
_refine_ls_restrained_S_all      1.049
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0564P)²+10.1545P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1136
_refine_ls_wR_factor_ref         0.1231
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2. Restrained distances
 N6-C38 = N7_$2-C41_$2
 1.35 with sigma of 0.01
 O11-C41 = O10_$1-C38_$1
 1.22 with sigma of 0.01
 C39-C40
 2.55 with sigma of 0.01
 N7-C43 = N7-C42 = N6_$1-C40_$1 = N6_$1-C39_$1
 1.49 with sigma of 0.01
 C39-C38 \\sim C38-C40
 with sigma of 0.001
3. Uiso/Uaniso restraints and constraints
O10 \\sim N6 \\sim C38 \\sim C39 \\sim C40: within 2A with sigma of 0.001 and
sigma for terminal atoms of 0.002
O11 \\sim N7 \\sim C41 \\sim C42 \\sim C43: within 2A with sigma of 0.005 and
sigma for terminal atoms of 0.01
4. Others
 Fixed Sof: O10(0.75) N6(0.75) C38(0.75) H38(0.75) C39(0.75) H39A(0.75)
 H39B(0.75) H39C(0.75) C40(0.75) H40A(0.75) H40B(0.75) H40C(0.75) O11(0.75)
 N7(0.75) C41(0.75) H41(0.75) C42(0.75) H42A(0.75) H42B(0.75) H42C(0.75)
 C43(0.75) H43A(0.75) H43B(0.75) H43C(0.75) O14(0.75) H14A(0.75) H14B(0.75)
 O13(0.75) H13A(0.75) H13B(0.75)
5.a Riding coordinates:
 O9(H9A,H9B), C42(H42A,H42B,H42C), C43(H43A,H43B,H43C), O12(H12A,H12B),
 O14(H14A,H14B), O13(H13A,H13B)
5.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C7(H7), C8(H8), C11(H11), C12(H12), C13(H13),
 C16(H16), C17(H17), C18(H18), C20(H20), C21(H21), C24(H24), C25(H25), C28(H28),
  C29(H29), C32(H32), C33(H33), C35(H35), C36(H36), C38(H38), C41(H41)
5.c Idealised Me refined as rotating group:
 C39(H39A,H39B,H39C), C40(H40A,H40B,H40C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.28634(2) 0.40773(2) 0.12610(3) 0.02432(12) Uani 1 1 d . . . . .
Cd2 Cd 0.03939(2) 0.42447(2) 0.60448(3) 0.02982(12) Uani 1 1 d . . . . .
O1 O 0.16221(18) 0.40568(17) -0.0271(3) 0.0334(8) Uani 1 1 d . . . . .
O2 O 0.19882(17) 0.48292(17) 0.0994(3) 0.0305(8) Uani 1 1 d . . . . .
O3 O 0.3551(2) 0.4824(2) 0.2405(3) 0.0447(10) Uani 1 1 d . . . . .
O4 O 0.3887(2) 0.3841(2) 0.3023(3) 0.0459(10) Uani 1 1 d . . . . .
O5 O 0.0302(2) 0.51219(16) 0.7011(3) 0.0401(9) Uani 1 1 d . . . . .
O6 O 0.06084(19) 0.55280(16) 0.5484(3) 0.0315(8) Uani 1 1 d . . . . .
O7 O -0.0269(2) 0.81780(18) 0.8854(3) 0.0510(11) Uani 1 1 d . . . . .
O8 O 0.0450(2) 0.86308(17) 0.7890(3) 0.0448(10) Uani 1 1 d . . . . .
O9 O 0.1532(3) 0.41599(19) 0.7415(3) 0.0505(11) Uani 1 1 d . . . . .
H9A H 0.184371 0.440461 0.718639 0.076 Uiso 1 1 d R . . . .
H9B H 0.148801 0.430251 0.807359 0.076 Uiso 1 1 d R . . . .
N1 N 0.4391(3) 0.5676(3) -0.1410(5) 0.0705(18) Uani 1 1 d . . . . .
N2 N 0.3581(2) 0.4031(2) -0.0101(3) 0.0351(10) Uani 1 1 d . . . . .
N3 N 0.3052(2) 0.3021(2) 0.0847(3) 0.0312(10) Uani 1 1 d . . . . .
N4 N 0.2260(2) 0.33843(19) 0.2340(3) 0.0237(8) Uani 1 1 d . . . . .
N5 N 0.1118(2) 0.39931(19) 0.4744(3) 0.0284(9) Uani 1 1 d . . . . .
C1 C 0.3771(3) 0.3454(3) -0.0394(4) 0.0379(13) Uani 1 1 d . . . . .
C2 C 0.3838(3) 0.4570(3) -0.0538(4) 0.0442(15) Uani 1 1 d . . . . .
C3 C 0.3645(3) 0.5190(3) -0.0254(5) 0.0513(16) Uani 1 1 d . . . . .
H3 H 0.332878 0.524653 0.022729 0.062 Uiso 1 1 calc R . . . .
C4 C 0.3929(4) 0.5713(4) -0.0695(6) 0.0611(19) Uani 1 1 d . . . . .
H4 H 0.379696 0.612218 -0.049258 0.073 Uiso 1 1 calc R . . . .
C5 C 0.4572(4) 0.5099(4) -0.1671(6) 0.076(2) Uani 1 1 d . . . . .
H5 H 0.489314 0.506575 -0.215076 0.091 Uiso 1 1 calc R . . . .
C6 C 0.4316(4) 0.4512(4) -0.1280(5) 0.0584(18) Uani 1 1 d . . . . .
C7 C 0.4511(4) 0.3889(4) -0.1587(6) 0.065(2) Uani 1 1 d . . . . .
H7 H 0.481598 0.383793 -0.208804 0.078 Uiso 1 1 calc R . . . .
C8 C 0.4249(3) 0.3371(4) -0.1138(5) 0.0572(18) Uani 1 1 d . . . . .
H8 H 0.438043 0.295638 -0.131666 0.069 Uiso 1 1 calc R . . . .
C9 C 0.3484(3) 0.2884(3) 0.0118(4) 0.0335(12) Uani 1 1 d . . . . .
C10 C 0.2777(3) 0.2545(3) 0.1370(4) 0.0310(11) Uani 1 1 d . . . . .
C11 C 0.2910(3) 0.1900(3) 0.1168(4) 0.0376(13) Uani 1 1 d . . . . .
H11 H 0.271164 0.157115 0.152942 0.045 Uiso 1 1 calc R . . . .
C12 C 0.3345(3) 0.1756(3) 0.0412(5) 0.0490(16) Uani 1 1 d . . . . .
H12 H 0.344571 0.132760 0.027074 0.059 Uiso 1 1 calc R . . . .
C13 C 0.3627(3) 0.2243(3) -0.0124(5) 0.0434(15) Uani 1 1 d . . . . .
H13 H 0.390901 0.214870 -0.064203 0.052 Uiso 1 1 calc R . . . .
C14 C 0.2327(2) 0.2754(2) 0.2178(4) 0.0274(11) Uani 1 1 d . . . . .
C15 C 0.1884(2) 0.3584(2) 0.3125(4) 0.0249(10) Uani 1 1 d . . . . .
C16 C 0.1808(3) 0.4245(2) 0.3346(4) 0.0282(11) Uani 1 1 d . . . . .
H16 H 0.201079 0.455637 0.295506 0.034 Uiso 1 1 calc R . . . .
C17 C 0.1434(3) 0.4424(2) 0.4140(4) 0.0320(12) Uani 1 1 d . . . . .
H17 H 0.139148 0.486331 0.427844 0.038 Uiso 1 1 calc R . . . .
C18 C 0.1188(3) 0.3373(2) 0.4542(4) 0.0295(11) Uani 1 1 d . . . . .
H18 H 0.098084 0.307607 0.495340 0.035 Uiso 1 1 calc R . . . .
C19 C 0.1558(2) 0.3136(2) 0.3738(4) 0.0268(11) Uani 1 1 d . . . . .
C20 C 0.1622(3) 0.2471(2) 0.3534(4) 0.0331(12) Uani 1 1 d . . . . .
H20 H 0.140762 0.216540 0.392079 0.040 Uiso 1 1 calc R . . . .
C21 C 0.2007(3) 0.2282(3) 0.2757(4) 0.0343(12) Uani 1 1 d . . . . .
H21 H 0.205828 0.184488 0.260995 0.041 Uiso 1 1 calc R . . . .
C22 C 0.1486(2) 0.4541(2) 0.0276(4) 0.0263(11) Uani 1 1 d . . . . .
C23 C 0.0718(2) 0.4780(2) 0.0121(4) 0.0253(10) Uani 1 1 d . . . . .
C24 C 0.0154(3) 0.4492(2) -0.0659(4) 0.0266(10) Uani 1 1 d . . . . .
H24 H 0.025366 0.415092 -0.110206 0.032 Uiso 1 1 calc R . . . .
C25 C 0.0561(2) 0.5291(2) 0.0786(4) 0.0256(10) Uani 1 1 d . . . . .
H25 H 0.093913 0.548665 0.131668 0.031 Uiso 1 1 calc R . . . .
C26 C 0.3935(3) 0.4448(3) 0.3115(4) 0.0331(12) Uani 1 1 d . . . . .
C27 C 0.4488(2) 0.4737(3) 0.4097(4) 0.0307(12) Uani 1 1 d . . . . .
C28 C 0.4604(3) 0.5392(3) 0.4156(4) 0.0366(13) Uani 1 1 d . . . . .
H28 H 0.433881 0.565837 0.358697 0.044 Uiso 1 1 calc R . . . .
C29 C 0.5112(3) 0.5659(3) 0.5057(4) 0.0370(13) Uani 1 1 d . . . . .
H29 H 0.518487 0.610438 0.509464 0.044 Uiso 1 1 calc R . . . .
C30 C 0.0463(3) 0.5590(2) 0.6454(4) 0.0306(11) Uani 1 1 d . . . . .
C31 C 0.0465(3) 0.6245(2) 0.6969(4) 0.0277(11) Uani 1 1 d . . . . .
C32 C 0.0689(3) 0.6793(2) 0.6445(4) 0.0336(12) Uani 1 1 d . . . . .
H32 H 0.088302 0.674560 0.580812 0.040 Uiso 1 1 calc R . . . .
C33 C 0.0621(3) 0.7399(2) 0.6880(4) 0.0319(12) Uani 1 1 d . . . . .
H33 H 0.077533 0.775977 0.653912 0.038 Uiso 1 1 calc R . . . .
C34 C 0.0323(3) 0.7480(2) 0.7822(4) 0.0276(11) Uani 1 1 d . . . . .
C35 C 0.0121(3) 0.6936(2) 0.8357(4) 0.0282(11) Uani 1 1 d . . . . .
H35 H -0.006785 0.698570 0.899907 0.034 Uiso 1 1 calc R . . . .
C36 C 0.0199(3) 0.6324(2) 0.7943(4) 0.0267(11) Uani 1 1 d . . . . .
H36 H 0.007361 0.596341 0.831616 0.032 Uiso 1 1 calc R . . . .
C37 C 0.0172(3) 0.8145(2) 0.8209(4) 0.0319(12) Uani 1 1 d . . . . .
O10 O 0.2602(4) 0.0218(5) 0.1799(7) 0.102(2) Uani 0.75 1 d D U P . .
N6 N 0.2820(5) -0.0798(5) 0.1334(8) 0.109(2) Uani 0.75 1 d D U P . .
C38 C 0.2491(6) -0.0359(5) 0.1842(10) 0.107(2) Uani 0.75 1 d D U P . .
H38 H 0.215760 -0.050071 0.225183 0.129 Uiso 0.75 1 calc R . P . .
C39 C 0.2803(7) -0.1489(4) 0.1696(10) 0.115(2) Uani 0.75 1 d D U P . .
H39A H 0.252122 -0.152399 0.226267 0.172 Uiso 0.75 1 calc GR . P . .
H39B H 0.329456 -0.163635 0.200684 0.172 Uiso 0.75 1 calc GR . P . .
H39C H 0.258226 -0.175020 0.105033 0.172 Uiso 0.75 1 calc GR . P . .
C40 C 0.3284(6) -0.0606(6) 0.0574(9) 0.111(2) Uani 0.75 1 d D U P . .
H40A H 0.348786 -0.018584 0.079000 0.166 Uiso 0.75 1 calc GR . P . .
H40B H 0.299543 -0.059141 -0.019320 0.166 Uiso 0.75 1 calc GR . P . .
H40C H 0.367364 -0.091419 0.062661 0.166 Uiso 0.75 1 calc GR . P . .
O11 O 0.3223(5) 0.7055(5) 0.0227(9) 0.119(3) Uani 0.75 1 d D U P . .
N7 N 0.2509(5) 0.6530(5) 0.1234(8) 0.098(2) Uani 0.75 1 d D U P . .
C41 C 0.3127(7) 0.6824(6) 0.1123(11) 0.105(3) Uani 0.75 1 d D U P . .
H41 H 0.350963 0.685676 0.176672 0.126 Uiso 0.75 1 calc R . P . .
C42 C 0.1930(6) 0.6454(6) 0.0164(9) 0.091(3) Uani 0.75 1 d D U P . .
H42A H 0.195481 0.602627 -0.013390 0.136 Uiso 0.75 1 d R . P . .
H42B H 0.200591 0.676687 -0.038480 0.136 Uiso 0.75 1 d R . P . .
H42C H 0.145621 0.652047 0.032140 0.136 Uiso 0.75 1 d R . P . .
C43 C 0.2462(8) 0.6289(6) 0.2370(9) 0.104(3) Uani 0.75 1 d D U P . .
H43A H 0.283693 0.648870 0.294490 0.156 Uiso 0.75 1 d R . P . .
H43B H 0.252733 0.582790 0.240010 0.156 Uiso 0.75 1 d R . P . .
H43C H 0.198863 0.639380 0.250000 0.156 Uiso 0.75 1 d R . P . .
O12 O 0.4955(3) 0.6778(3) -0.2386(5) 0.0883(18) Uani 1 1 d . . . . .
H12A H 0.530603 0.660316 -0.261426 0.132 Uiso 1 1 d R . . . .
H12B H 0.474283 0.649106 -0.207066 0.132 Uiso 1 1 d R . . . .
O14 O 0.4637(3) 0.6985(3) 0.3280(5) 0.0645(17) Uani 0.75 1 d . . P . .
H14A H 0.479225 0.734721 0.308635 0.097 Uiso 0.75 1 d R . P . .
H14B H 0.457745 0.696651 0.395875 0.097 Uiso 0.75 1 d R . P . .
O13 O 0.4332(6) 0.7827(5) 0.0381(7) 0.128(4) Uani 0.75 1 d . . P . .
H13A H 0.397095 0.755500 0.032505 0.191 Uiso 0.75 1 d R . P . .
H13B H 0.448165 0.796040 0.104915 0.191 Uiso 0.75 1 d R . 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 2.616(3) . ?
Cd1 O2 2.228(3) . ?
Cd1 O3 2.264(4) . ?
Cd1 O4 2.562(4) . ?
Cd1 N2 2.357(4) . ?
Cd1 N3 2.286(4) . ?
Cd1 N4 2.390(4) . ?
Cd2 O5 2.184(3) . ?
Cd2 O6 2.356(3) 3_566 ?
Cd2 O7 2.223(4) 2_546 ?
Cd2 O8 2.591(4) 2_546 ?
Cd2 O9 2.384(4) . ?
Cd2 N5 2.361(4) . ?
Cd2 C37 2.747(5) 2_546 ?
O1 C22 1.258(6) . ?
O2 C22 1.271(6) . ?
O3 C26 1.253(6) . ?
O4 C26 1.261(7) . ?
O5 C30 1.255(6) . ?
O6 C30 1.270(6) . ?
O7 C37 1.263(6) . ?
O8 C37 1.233(6) . ?
O9 H9A 0.8651 . ?
O9 H9B 0.8708 . ?
N1 C4 1.360(8) . ?
N1 C5 1.299(9) . ?
N2 C1 1.318(7) . ?
N2 C2 1.368(7) . ?
N3 C9 1.357(6) . ?
N3 C10 1.336(7) . ?
N4 C14 1.327(6) . ?
N4 C15 1.371(6) . ?
N5 C17 1.371(6) . ?
N5 C18 1.316(6) . ?
C1 C8 1.419(7) . ?
C1 C9 1.488(8) . ?
C2 C3 1.395(9) . ?
C2 C6 1.412(7) . ?
C3 H3 0.9300 . ?
C3 C4 1.365(9) . ?
C4 H4 0.9300 . ?
C5 H5 0.9300 . ?
C5 C6 1.423(10) . ?
C6 C7 1.413(10) . ?
C7 H7 0.9300 . ?
C7 C8 1.344(10) . ?
C8 H8 0.9300 . ?
C9 C13 1.395(8) . ?
C10 C11 1.388(7) . ?
C10 C14 1.495(6) . ?
C11 H11 0.9300 . ?
C11 C12 1.392(7) . ?
C12 H12 0.9300 . ?
C12 C13 1.366(9) . ?
C13 H13 0.9300 . ?
C14 C21 1.413(7) . ?
C15 C16 1.404(7) . ?
C15 C19 1.412(7) . ?
C16 H16 0.9300 . ?
C16 C17 1.365(7) . ?
C17 H17 0.9300 . ?
C18 H18 0.9300 . ?
C18 C19 1.407(6) . ?
C19 C20 1.406(7) . ?
C20 H20 0.9300 . ?
C20 C21 1.368(7) . ?
C21 H21 0.9300 . ?
C22 C23 1.491(6) . ?
C23 C24 1.377(7) . ?
C23 C25 1.399(7) . ?
C24 H24 0.9300 . ?
C24 C25 1.389(6) 3_565 ?
C25 H25 0.9300 . ?
C26 C27 1.506(6) . ?
C27 C28 1.368(8) . ?
C27 C29 1.387(7) 3_666 ?
C28 H28 0.9300 . ?
C28 C29 1.385(7) . ?
C29 H29 0.9300 . ?
C30 C31 1.490(7) . ?
C31 C32 1.408(7) . ?
C31 C36 1.390(6) . ?
C32 H32 0.9300 . ?
C32 C33 1.376(7) . ?
C33 H33 0.9300 . ?
C33 C34 1.389(6) . ?
C34 C35 1.392(7) . ?
C34 C37 1.501(7) . ?
C35 H35 0.9300 . ?
C35 C36 1.381(6) . ?
C36 H36 0.9300 . ?
O10 C38 1.215(8) . ?
N6 C38 1.325(8) . ?
N6 C39 1.496(8) . ?
N6 C40 1.458(8) . ?
C38 H38 0.9300 . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
O11 C41 1.235(8) . ?
N7 C41 1.342(9) . ?
N7 C42 1.491(8) . ?
N7 C43 1.483(8) . ?
C41 H41 0.9300 . ?
C42 H42A 0.9599 . ?
C42 H42B 0.9600 . ?
C42 H42C 0.9599 . ?
C43 H43A 0.9600 . ?
C43 H43B 0.9600 . ?
C43 H43C 0.9600 . ?
O12 H12A 0.8501 . ?
O12 H12B 0.8523 . ?
O14 H14A 0.8554 . ?
O14 H14B 0.8546 . ?
O13 H13A 0.8703 . ?
O13 H13B 0.8382 . ?

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 O1 53.48(11) . . ?
O2 Cd1 O3 84.75(13) . . ?
O2 Cd1 O4 129.62(13) . . ?
O2 Cd1 N2 116.55(14) . . ?
O2 Cd1 N3 141.32(13) . . ?
O2 Cd1 N4 94.12(12) . . ?
O3 Cd1 O1 136.88(13) . . ?
O3 Cd1 O4 53.95(13) . . ?
O3 Cd1 N2 96.82(15) . . ?
O3 Cd1 N3 133.61(14) . . ?
O3 Cd1 N4 110.41(13) . . ?
O4 Cd1 O1 163.17(12) . . ?
N2 Cd1 O1 93.58(12) . . ?
N2 Cd1 O4 97.73(13) . . ?
N2 Cd1 N4 140.85(15) . . ?
N3 Cd1 O1 89.24(12) . . ?
N3 Cd1 O4 82.89(14) . . ?
N3 Cd1 N2 70.48(16) . . ?
N3 Cd1 N4 70.38(14) . . ?
N4 Cd1 O1 85.49(11) . . ?
N4 Cd1 O4 77.86(12) . . ?
O5 Cd2 O6 96.11(13) . 3_566 ?
O5 Cd2 O7 140.44(13) . 2_546 ?
O5 Cd2 O8 90.44(12) . 2_546 ?
O5 Cd2 O9 81.86(14) . . ?
O5 Cd2 N5 131.88(14) . . ?
O5 Cd2 C37 115.24(14) . 2_546 ?
O6 Cd2 O8 91.14(12) 3_566 2_546 ?
O6 Cd2 O9 168.91(13) 3_566 . ?
O6 Cd2 N5 89.90(12) 3_566 . ?
O6 Cd2 C37 97.13(13) 3_566 2_546 ?
O7 Cd2 O6 99.54(14) 2_546 3_566 ?
O7 Cd2 O8 53.33(13) 2_546 2_546 ?
O7 Cd2 O9 88.72(15) 2_546 . ?
O7 Cd2 N5 84.41(13) 2_546 . ?
O7 Cd2 C37 26.88(14) 2_546 2_546 ?
O8 Cd2 C37 26.50(13) 2_546 2_546 ?
O9 Cd2 O8 99.76(14) . 2_546 ?
O9 Cd2 C37 93.58(15) . 2_546 ?
N5 Cd2 O8 137.27(12) . 2_546 ?
N5 Cd2 O9 83.50(14) . . ?
N5 Cd2 C37 111.22(15) . 2_546 ?
C22 O1 Cd1 82.6(3) . . ?
C22 O2 Cd1 100.2(3) . . ?
C26 O3 Cd1 98.7(3) . . ?
C26 O4 Cd1 84.7(3) . . ?
C30 O5 Cd2 107.1(3) . . ?
C30 O6 Cd2 113.7(3) . 3_566 ?
C37 O7 Cd2 100.4(3) . 2_556 ?
C37 O8 Cd2 83.8(3) . 2_556 ?
Cd2 O9 H9A 107.3 . . ?
Cd2 O9 H9B 110.6 . . ?
H9A O9 H9B 108.0 . . ?
C5 N1 C4 116.6(6) . . ?
C1 N2 Cd1 117.3(4) . . ?
C1 N2 C2 119.5(4) . . ?
C2 N2 Cd1 123.1(4) . . ?
C9 N3 Cd1 119.2(4) . . ?
C10 N3 Cd1 120.2(3) . . ?
C10 N3 C9 120.5(5) . . ?
C14 N4 Cd1 115.8(3) . . ?
C14 N4 C15 118.6(4) . . ?
C15 N4 Cd1 125.6(3) . . ?
C17 N5 Cd2 126.7(3) . . ?
C18 N5 Cd2 115.8(3) . . ?
C18 N5 C17 117.4(4) . . ?
N2 C1 C8 122.0(6) . . ?
N2 C1 C9 117.3(4) . . ?
C8 C1 C9 120.7(5) . . ?
N2 C2 C3 121.2(5) . . ?
N2 C2 C6 120.6(6) . . ?
C3 C2 C6 118.2(6) . . ?
C2 C3 H3 120.5 . . ?
C4 C3 C2 119.0(5) . . ?
C4 C3 H3 120.5 . . ?
N1 C4 C3 124.5(7) . . ?
N1 C4 H4 117.8 . . ?
C3 C4 H4 117.8 . . ?
N1 C5 H5 117.5 . . ?
N1 C5 C6 125.0(6) . . ?
C6 C5 H5 117.5 . . ?
C2 C6 C5 116.8(7) . . ?
C2 C6 C7 119.0(6) . . ?
C7 C6 C5 124.1(6) . . ?
C6 C7 H7 120.7 . . ?
C8 C7 C6 118.7(5) . . ?
C8 C7 H7 120.7 . . ?
C1 C8 H8 119.9 . . ?
C7 C8 C1 120.2(6) . . ?
C7 C8 H8 119.9 . . ?
N3 C9 C1 115.6(5) . . ?
N3 C9 C13 120.4(5) . . ?
C13 C9 C1 124.0(5) . . ?
N3 C10 C11 121.3(5) . . ?
N3 C10 C14 115.7(4) . . ?
C11 C10 C14 123.0(5) . . ?
C10 C11 H11 120.8 . . ?
C10 C11 C12 118.4(6) . . ?
C12 C11 H11 120.8 . . ?
C11 C12 H12 119.9 . . ?
C13 C12 C11 120.3(5) . . ?
C13 C12 H12 119.9 . . ?
C9 C13 H13 120.5 . . ?
C12 C13 C9 119.0(5) . . ?
C12 C13 H13 120.5 . . ?
N4 C14 C10 117.9(4) . . ?
N4 C14 C21 122.6(4) . . ?
C21 C14 C10 119.5(4) . . ?
N4 C15 C16 121.0(4) . . ?
N4 C15 C19 121.4(4) . . ?
C16 C15 C19 117.6(4) . . ?
C15 C16 H16 120.4 . . ?
C17 C16 C15 119.3(4) . . ?
C17 C16 H16 120.4 . . ?
N5 C17 H17 118.2 . . ?
C16 C17 N5 123.7(5) . . ?
C16 C17 H17 118.2 . . ?
N5 C18 H18 118.2 . . ?
N5 C18 C19 123.7(4) . . ?
C19 C18 H18 118.2 . . ?
C18 C19 C15 118.4(4) . . ?
C20 C19 C15 119.0(4) . . ?
C20 C19 C18 122.6(4) . . ?
C19 C20 H20 120.7 . . ?
C21 C20 C19 118.6(5) . . ?
C21 C20 H20 120.7 . . ?
C14 C21 H21 120.1 . . ?
C20 C21 C14 119.7(5) . . ?
C20 C21 H21 120.1 . . ?
O1 C22 O2 121.5(4) . . ?
O1 C22 C23 120.3(4) . . ?
O2 C22 C23 118.1(4) . . ?
C24 C23 C22 120.5(4) . . ?
C24 C23 C25 119.3(4) . . ?
C25 C23 C22 120.1(4) . . ?
C23 C24 H24 119.9 . . ?
C23 C24 C25 120.3(4) . 3_565 ?
C25 C24 H24 119.9 3_565 . ?
C23 C25 H25 119.8 . . ?
C24 C25 C23 120.4(4) 3_565 . ?
C24 C25 H25 119.8 3_565 . ?
O3 C26 O4 122.6(4) . . ?
O3 C26 C27 118.4(5) . . ?
O4 C26 C27 119.0(5) . . ?
C28 C27 C26 120.3(5) . . ?
C28 C27 C29 119.6(5) . 3_666 ?
C29 C27 C26 120.2(5) 3_666 . ?
C27 C28 H28 119.8 . . ?
C27 C28 C29 120.5(5) . . ?
C29 C28 H28 119.8 . . ?
C27 C29 H29 120.0 3_666 . ?
C28 C29 C27 120.0(5) . 3_666 ?
C28 C29 H29 120.0 . . ?
O5 C30 O6 123.2(4) . . ?
O5 C30 C31 117.0(4) . . ?
O6 C30 C31 119.8(4) . . ?
C32 C31 C30 121.0(4) . . ?
C36 C31 C30 119.6(4) . . ?
C36 C31 C32 119.3(4) . . ?
C31 C32 H32 120.1 . . ?
C33 C32 C31 119.7(4) . . ?
C33 C32 H32 120.1 . . ?
C32 C33 H33 119.6 . . ?
C32 C33 C34 120.9(5) . . ?
C34 C33 H33 119.6 . . ?
C33 C34 C35 119.3(4) . . ?
C33 C34 C37 120.4(4) . . ?
C35 C34 C37 120.2(4) . . ?
C34 C35 H35 119.8 . . ?
C36 C35 C34 120.4(4) . . ?
C36 C35 H35 119.8 . . ?
C31 C36 H36 119.9 . . ?
C35 C36 C31 120.3(4) . . ?
C35 C36 H36 119.9 . . ?
O7 C37 Cd2 52.7(3) . 2_556 ?
O7 C37 C34 116.1(5) . . ?
O8 C37 Cd2 69.7(3) . 2_556 ?
O8 C37 O7 122.2(5) . . ?
O8 C37 C34 121.7(5) . . ?
C34 C37 Cd2 167.3(4) . 2_556 ?
C38 N6 C39 118.3(6) . . ?
C38 N6 C40 121.0(6) . . ?
C40 N6 C39 120.0(7) . . ?
O10 C38 N6 123.4(8) . . ?
O10 C38 H38 118.3 . . ?
N6 C38 H38 118.3 . . ?
N6 C39 H39A 109.5 . . ?
N6 C39 H39B 109.5 . . ?
N6 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
N6 C40 H40A 109.5 . . ?
N6 C40 H40B 109.5 . . ?
N6 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C41 N7 C42 115.6(10) . . ?
C41 N7 C43 118.9(10) . . ?
C43 N7 C42 125.5(10) . . ?
O11 C41 N7 124.6(13) . . ?
O11 C41 H41 117.7 . . ?
N7 C41 H41 117.7 . . ?
N7 C42 H42A 109.4 . . ?
N7 C42 H42B 109.5 . . ?
N7 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
N7 C43 H43A 109.6 . . ?
N7 C43 H43B 109.5 . . ?
N7 C43 H43C 109.4 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
H12A O12 H12B 109.0 . . ?
H14A O14 H14B 115.4 . . ?
H13A O13 H13B 111.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cd1 O1 C22 O2 14.1(4) . . . . ?
Cd1 O1 C22 C23 -163.9(4) . . . . ?
Cd1 O2 C22 O1 -16.8(5) . . . . ?
Cd1 O2 C22 C23 161.3(3) . . . . ?
Cd1 O3 C26 O4 2.9(5) . . . . ?
Cd1 O3 C26 C27 -178.8(3) . . . . ?
Cd1 O4 C26 O3 -2.6(5) . . . . ?
Cd1 O4 C26 C27 179.1(4) . . . . ?
Cd1 N2 C1 C8 -175.0(4) . . . . ?
Cd1 N2 C1 C9 3.1(6) . . . . ?
Cd1 N2 C2 C3 -4.5(7) . . . . ?
Cd1 N2 C2 C6 174.7(4) . . . . ?
Cd1 N3 C9 C1 -2.8(5) . . . . ?
Cd1 N3 C9 C13 178.1(4) . . . . ?
Cd1 N3 C10 C11 -177.3(3) . . . . ?
Cd1 N3 C10 C14 2.5(5) . . . . ?
Cd1 N4 C14 C10 1.2(5) . . . . ?
Cd1 N4 C14 C21 179.6(3) . . . . ?
Cd1 N4 C15 C16 1.5(6) . . . . ?
Cd1 N4 C15 C19 -178.7(3) . . . . ?
Cd2 O5 C30 O6 3.4(6) . . . . ?
Cd2 O5 C30 C31 -177.9(4) . . . . ?
Cd2 O6 C30 O5 98.0(5) 3_566 . . . ?
Cd2 O6 C30 C31 -80.6(5) 3_566 . . . ?
Cd2 O7 C37 O8 5.3(6) 2_556 . . . ?
Cd2 O7 C37 C34 -172.9(3) 2_556 . . . ?
Cd2 O8 C37 O7 -4.5(5) 2_556 . . . ?
Cd2 O8 C37 C34 173.6(4) 2_556 . . . ?
Cd2 N5 C17 C16 -175.6(4) . . . . ?
Cd2 N5 C18 C19 175.7(4) . . . . ?
O1 C22 C23 C24 -2.9(7) . . . . ?
O1 C22 C23 C25 175.7(4) . . . . ?
O2 C22 C23 C24 179.0(4) . . . . ?
O2 C22 C23 C25 -2.5(6) . . . . ?
O3 C26 C27 C28 -4.9(7) . . . . ?
O3 C26 C27 C29 175.5(4) . . . 3_666 ?
O4 C26 C27 C28 173.4(4) . . . . ?
O4 C26 C27 C29 -6.1(7) . . . 3_666 ?
O5 C30 C31 C32 175.5(5) . . . . ?
O5 C30 C31 C36 -8.5(7) . . . . ?
O6 C30 C31 C32 -5.8(8) . . . . ?
O6 C30 C31 C36 170.3(5) . . . . ?
N1 C5 C6 C2 -1.1(12) . . . . ?
N1 C5 C6 C7 179.1(8) . . . . ?
N2 C1 C8 C7 -1.3(9) . . . . ?
N2 C1 C9 N3 -0.3(6) . . . . ?
N2 C1 C9 C13 178.8(5) . . . . ?
N2 C2 C3 C4 178.7(6) . . . . ?
N2 C2 C6 C5 -178.4(6) . . . . ?
N2 C2 C6 C7 1.4(9) . . . . ?
N3 C9 C13 C12 -2.1(7) . . . . ?
N3 C10 C11 C12 0.7(7) . . . . ?
N3 C10 C14 N4 -2.4(6) . . . . ?
N3 C10 C14 C21 179.2(4) . . . . ?
N4 C14 C21 C20 -1.3(7) . . . . ?
N4 C15 C16 C17 -179.5(4) . . . . ?
N4 C15 C19 C18 179.2(4) . . . . ?
N4 C15 C19 C20 0.0(7) . . . . ?
N5 C18 C19 C15 1.1(7) . . . . ?
N5 C18 C19 C20 -179.8(5) . . . . ?
C1 N2 C2 C3 179.6(5) . . . . ?
C1 N2 C2 C6 -1.2(8) . . . . ?
C1 C9 C13 C12 178.8(5) . . . . ?
C2 N2 C1 C8 1.1(8) . . . . ?
C2 N2 C1 C9 179.2(4) . . . . ?
C2 C3 C4 N1 0.4(11) . . . . ?
C2 C6 C7 C8 -1.5(10) . . . . ?
C3 C2 C6 C5 0.8(9) . . . . ?
C3 C2 C6 C7 -179.4(6) . . . . ?
C4 N1 C5 C6 0.9(13) . . . . ?
C5 N1 C4 C3 -0.6(11) . . . . ?
C5 C6 C7 C8 178.3(7) . . . . ?
C6 C2 C3 C4 -0.6(9) . . . . ?
C6 C7 C8 C1 1.4(10) . . . . ?
C8 C1 C9 N3 177.9(5) . . . . ?
C8 C1 C9 C13 -3.0(8) . . . . ?
C9 N3 C10 C11 -1.4(7) . . . . ?
C9 N3 C10 C14 178.3(4) . . . . ?
C9 C1 C8 C7 -179.3(6) . . . . ?
C10 N3 C9 C1 -178.7(4) . . . . ?
C10 N3 C9 C13 2.2(7) . . . . ?
C10 C11 C12 C13 -0.7(8) . . . . ?
C10 C14 C21 C20 177.1(4) . . . . ?
C11 C10 C14 N4 177.4(4) . . . . ?
C11 C10 C14 C21 -1.1(7) . . . . ?
C11 C12 C13 C9 1.4(8) . . . . ?
C14 N4 C15 C16 178.8(4) . . . . ?
C14 N4 C15 C19 -1.4(6) . . . . ?
C14 C10 C11 C12 -179.0(4) . . . . ?
C15 N4 C14 C10 -176.4(4) . . . . ?
C15 N4 C14 C21 2.0(6) . . . . ?
C15 C16 C17 N5 -0.3(8) . . . . ?
C15 C19 C20 C21 0.7(7) . . . . ?
C16 C15 C19 C18 -1.0(6) . . . . ?
C16 C15 C19 C20 179.9(4) . . . . ?
C17 N5 C18 C19 -0.8(7) . . . . ?
C18 N5 C17 C16 0.4(8) . . . . ?
C18 C19 C20 C21 -178.4(5) . . . . ?
C19 C15 C16 C17 0.7(7) . . . . ?
C19 C20 C21 C14 -0.1(7) . . . . ?
C22 C23 C24 C25 178.9(4) . . . 3_565 ?
C22 C23 C25 C24 -178.9(4) . . . 3_565 ?
C24 C23 C25 C24 -0.3(7) . . . 3_565 ?
C25 C23 C24 C25 0.3(7) . . . 3_565 ?
C26 C27 C28 C29 180.0(4) . . . . ?
C27 C28 C29 C27 0.4(8) . . . 3_666 ?
C29 C27 C28 C29 -0.4(8) 3_666 . . . ?
C30 C31 C32 C33 173.9(5) . . . . ?
C30 C31 C36 C35 -172.8(5) . . . . ?
C31 C32 C33 C34 -0.9(8) . . . . ?
C32 C31 C36 C35 3.3(8) . . . . ?
C32 C33 C34 C35 2.7(8) . . . . ?
C32 C33 C34 C37 -173.1(5) . . . . ?
C33 C34 C35 C36 -1.5(8) . . . . ?
C33 C34 C37 Cd2 134.8(13) . . . 2_556 ?
C33 C34 C37 O7 161.5(5) . . . . ?
C33 C34 C37 O8 -16.7(7) . . . . ?
C34 C35 C36 C31 -1.5(8) . . . . ?
C35 C34 C37 Cd2 -40.9(16) . . . 2_556 ?
C35 C34 C37 O7 -14.2(7) . . . . ?
C35 C34 C37 O8 167.6(5) . . . . ?
C36 C31 C32 C33 -2.1(8) . . . . ?
C37 C34 C35 C36 174.3(4) . . . . ?
C39 N6 C38 O10 163.5(12) . . . . ?
C40 N6 C38 O10 -7(2) . . . . ?
C42 N7 C41 O11 4(2) . . . . ?
C43 N7 C41 O11 -178.5(12) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.174
_oxdiff_exptl_absorpt_empirical_full_min 0.886
