# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 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_1_sq
_database_code_depnum_ccdc_archive 'CCDC 1881495'
loop_
_audit_author_name
_audit_author_address
'Ni Jianling'
;Jiangsu University of Science and Technology
China
;
_audit_update_record             
;
2021-01-22 deposited with the CCDC.	2021-07-27 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C84 H58 Cd2 N14 O10'
_chemical_formula_weight         1648.24

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'

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

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

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

_cell_length_a                   18.0232(11)
_cell_length_b                   18.0621(9)
_cell_length_c                   24.6633(16)
_cell_angle_alpha                90
_cell_angle_beta                 90.917(4)
_cell_angle_gamma                90
_cell_volume                     8027.8(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    4487
_cell_measurement_theta_min      2.523
_cell_measurement_theta_max      18.557

_exptl_crystal_description       block
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.364
_exptl_crystal_F_000             3344
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    0.596
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            70476
_diffrn_reflns_av_unetI/netI     0.1225
_diffrn_reflns_av_R_equivalents  0.1265
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         2.000
_diffrn_reflns_theta_max         26.000
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measured_fraction_theta_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_point_group_measured_fraction_full 0.989
_reflns_number_total             15562
_reflns_number_gt                7935
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0669P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         15562
_refine_ls_number_parameters     991
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.1374
_refine_ls_R_factor_gt           0.0632
_refine_ls_wR_factor_ref         0.1701
_refine_ls_wR_factor_gt          0.1380
_refine_ls_goodness_of_fit_ref   0.985
_refine_ls_restrained_S_all      0.989
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd 0.87662(3) 0.40125(2) 0.82236(2) 0.03963(15) Uani 1 1 d . . . . .
Cd2 Cd 0.92383(3) -0.09301(2) 0.32321(2) 0.03871(14) Uani 1 1 d . . . . .
N1 N 1.0051(3) 0.3922(3) 0.8301(2) 0.0504(15) Uani 1 1 d . . . . .
N2 N 0.7931(3) -0.1127(3) 0.3207(3) 0.0544(15) Uani 1 1 d . . . . .
N7 N 0.7485(3) 0.4024(3) 0.8175(2) 0.0527(15) Uani 1 1 d . . . . .
N8 N 1.0503(3) -0.0937(3) 0.3222(2) 0.0509(14) Uani 1 1 d . . . . .
N9 N 0.6786(3) -0.1162(3) 0.2932(2) 0.0464(14) Uani 1 1 d . . . . .
N10 N 1.1199(3) 0.3839(3) 0.8045(2) 0.0416(13) Uani 1 1 d . . . . .
N11 N 1.1651(3) -0.1082(3) 0.2933(2) 0.0444(13) Uani 1 1 d . . . . .
O12 O 0.9373(3) -0.1825(2) 0.24270(16) 0.0515(12) Uani 1 1 d . . . . .
N13 N 0.6319(3) 0.3916(3) 0.7916(3) 0.0568(16) Uani 1 1 d . . . . .
C14 C 0.8032(4) 0.1366(3) 1.2024(2) 0.0421(16) Uani 1 1 d . . . . .
C15 C 1.1208(4) 0.4078(4) 0.8582(3) 0.0548(18) Uani 1 1 d . . . . .
H15 H 1.162406 0.418723 0.879494 0.066 Uiso 1 1 calc R U . . .
C16 C 0.8650(4) 0.3608(4) 0.6529(3) 0.0492(17) Uani 1 1 d . . . . .
C17 C 0.9099(4) -0.1403(3) 0.1541(2) 0.0423(16) Uani 1 1 d . . . . .
N18 N 1.4167(3) -0.1338(3) 0.1651(2) 0.0558(15) Uani 1 1 d . . . . .
C19 C 1.0993(4) -0.0857(4) 0.3644(3) 0.065(2) Uani 1 1 d . . . . .
H19 H 1.086105 -0.075095 0.399840 0.078 Uiso 1 1 calc R U . . .
O20 O 0.9097(3) -0.0643(2) 0.23226(17) 0.0595(13) Uani 1 1 d . . . . .
C21 C 1.1823(3) 0.3761(3) 0.7700(2) 0.0395(15) Uani 1 1 d . . . . .
C22 C 0.7020(4) 0.3919(4) 0.7763(3) 0.0561(19) Uani 1 1 d . . . . .
H22 H 0.716756 0.385517 0.740604 0.067 Uiso 1 1 calc R U . . .
C23 C 1.1686(4) -0.0952(4) 0.3479(3) 0.075(3) Uani 1 1 d . . . . .
H23 H 1.211396 -0.093386 0.369520 0.090 Uiso 1 1 calc R U . . .
C24 C 0.9194(4) -0.1279(4) 0.2140(2) 0.0438(16) Uani 1 1 d . . . . .
C25 C 0.9373(4) 0.1391(4) 1.1990(3) 0.0472(17) Uani 1 1 d . . . . .
O26 O 0.8698(3) 0.3173(3) 0.74395(19) 0.0750(16) Uani 1 1 d . . . . .
C27 C 1.0488(4) 0.3759(3) 0.7906(3) 0.0456(16) Uani 1 1 d . . . . .
H27 H 1.032329 0.360424 0.756477 0.055 Uiso 1 1 calc R U . . .
N28 N 0.9214(3) -0.2727(3) 0.4481(2) 0.0513(15) Uani 1 1 d . . . . .
C29 C 0.7982(4) 0.0782(3) 1.2388(2) 0.0430(16) Uani 1 1 d . . . . .
H29 H 0.836139 0.043292 1.240821 0.052 Uiso 1 1 calc R U . . .
N30 N 0.8538(3) 0.2327(3) 0.9520(2) 0.0510(15) Uani 1 1 d . . . . .
C31 C 0.8948(4) 0.6628(4) 0.8898(2) 0.0490(17) Uani 1 1 d . . . . .
H31 H 0.912692 0.655548 0.855059 0.059 Uiso 1 1 calc R U . . .
C32 C 0.8740(4) 0.3714(4) 0.7139(3) 0.0494(17) Uani 1 1 d . . . . .
C33 C 0.7051(5) 0.4069(5) 0.8618(4) 0.081(3) Uani 1 1 d . . . . .
H33 H 0.722194 0.412698 0.897318 0.097 Uiso 1 1 calc R U . . .
N34 N 0.9296(3) -0.1937(3) 0.3808(2) 0.0497(14) Uani 1 1 d . . . . .
C35 C 0.6328(5) 0.4016(5) 0.8462(4) 0.087(3) Uani 1 1 d . . . . .
H35 H 0.591822 0.404246 0.868582 0.105 Uiso 1 1 calc R U . . .
N36 N 0.8671(3) 0.1437(3) 1.1710(2) 0.0566(16) Uani 1 1 d . . . . .
C37 C 0.8478(4) 0.1580(4) 0.3902(3) 0.0565(19) Uani 1 1 d . . . . .
H37 H 0.825402 0.144227 0.357467 0.068 Uiso 1 1 calc R U . . .
O38 O 0.8847(3) 0.4355(3) 0.73073(19) 0.0774(16) Uani 1 1 d . . . . .
C39 C 0.8721(4) 0.4046(4) 0.5621(3) 0.0559(19) Uani 1 1 d . . . . .
H39 H 0.880408 0.443016 0.537852 0.067 Uiso 1 1 calc R U . . .
C40 C 1.3494(4) -0.1326(4) 0.1950(3) 0.0469(17) Uani 1 1 d . . . . .
C41 C 0.8673(4) -0.0911(4) 0.1235(3) 0.059(2) Uani 1 1 d . . . . .
H41 H 0.847163 -0.049616 0.140103 0.071 Uiso 1 1 calc R U . . .
C42 C 0.6138(4) -0.1180(3) 0.2581(3) 0.0429(16) Uani 1 1 d . . . . .
C43 C 0.9403(4) -0.2003(3) 0.1286(2) 0.0492(17) Uani 1 1 d . . . . .
H43 H 0.969864 -0.232890 0.148575 0.059 Uiso 1 1 calc R U . . .
C44 C 0.6785(4) -0.1146(4) 0.3489(3) 0.061(2) Uani 1 1 d . . . . .
H44 H 0.637299 -0.115383 0.371097 0.073 Uiso 1 1 calc R U . . .
C45 C 1.0509(4) 0.4120(4) 0.8729(3) 0.0559(19) Uani 1 1 d . . . . .
H45 H 1.034868 0.426162 0.906999 0.067 Uiso 1 1 calc R U . . .
C46 C 0.7496(4) -0.1143(3) 0.2785(3) 0.0411(16) Uani 1 1 d . . . . .
H46 H 0.765632 -0.114162 0.242878 0.049 Uiso 1 1 calc R U . . .
N47 N 0.8640(3) 0.3027(3) 0.8799(2) 0.0503(14) Uani 1 1 d . . . . .
C48 C 0.8744(4) 0.5260(4) 0.8956(4) 0.065(2) Uani 1 1 d . . . . .
C49 C 1.2258(3) -0.1190(3) 0.2580(3) 0.0451(17) Uani 1 1 d . . . . .
C50 C 1.5494(4) -0.1615(3) 0.1781(3) 0.0495(18) Uani 1 1 d . . . . .
H50 H 1.549351 -0.188539 0.146010 0.059 Uiso 1 1 calc R U . . .
C51 C 0.8984(4) 0.1094(4) 0.4156(3) 0.058(2) Uani 1 1 d . . . . .
C52 C 0.9149(4) -0.2995(4) 0.5033(3) 0.0508(18) Uani 1 1 d . . . . .
O53 O 0.8328(4) 0.3737(3) 0.4509(2) 0.0878(19) Uani 1 1 d . . . . .
C54 C 1.0929(4) -0.1063(4) 0.2805(3) 0.0569(19) Uani 1 1 d . . . . .
H54 H 1.074473 -0.113230 0.245429 0.068 Uiso 1 1 calc R U . . .
C55 C 0.5668(4) 0.3796(4) 0.7580(3) 0.0523(18) Uani 1 1 d . . . . .
C56 C 1.2810(4) -0.1676(4) 0.2728(3) 0.0543(18) Uani 1 1 d . . . . .
H56 H 1.276670 -0.195602 0.304205 0.065 Uiso 1 1 calc R U . . .
C57 C 0.8576(4) 0.2101(4) 1.0081(3) 0.0543(18) Uani 1 1 d . . . . .
C58 C 1.4144(3) -0.1546(4) 0.1100(3) 0.0453(16) Uani 1 1 d . . . . .
C59 C 0.8370(4) 0.2794(4) 0.5788(3) 0.0570(19) Uani 1 1 d . . . . .
H59 H 0.822017 0.233213 0.566050 0.068 Uiso 1 1 calc R U . . .
C60 C 0.8908(4) 0.7322(4) 0.9101(2) 0.0527(18) Uani 1 1 d . . . . .
H60 H 0.903694 0.772039 0.888328 0.063 Uiso 1 1 calc R U . . .
C61 C 0.9145(4) 0.2165(4) 1.0958(3) 0.061(2) Uani 1 1 d . . . . .
H61 H 0.950410 0.236689 1.118869 0.073 Uiso 1 1 calc R U . . .
C62 C 0.8834(4) -0.1650(3) 0.0439(3) 0.056(2) Uani 1 1 d . . . . .
C63 C 0.8796(4) 0.4170(4) 0.6167(3) 0.057(2) Uani 1 1 d . . . . .
H63 H 0.894597 0.463181 0.629318 0.068 Uiso 1 1 calc R U . . .
C64 C 0.9146(5) 0.0352(4) 0.3922(3) 0.067(2) Uani 1 1 d . . . . .
C65 C 0.8695(4) 0.2999(4) 0.9335(3) 0.0507(18) Uani 1 1 d . . . . .
H65 H 0.882671 0.339855 0.955395 0.061 Uiso 1 1 calc R U . . .
O66 O 0.8664(4) 0.4729(3) 0.9266(2) 0.107(2) Uani 1 1 d . U . . .
O67 O 0.8832(3) 0.5208(3) 0.8463(2) 0.0724(16) Uani 1 1 d . . . . .
C68 C 1.4858(4) -0.1260(4) 0.1944(3) 0.0472(17) Uani 1 1 d . . . . .
C69 C 0.8645(4) 0.2479(4) 0.4609(3) 0.0492(17) Uani 1 1 d . . . . .
C70 C 0.8729(4) 0.6034(4) 0.9197(3) 0.0512(18) Uani 1 1 d . . . . .
C71 C 0.8522(4) 0.3352(4) 0.5429(3) 0.0546(19) Uani 1 1 d . . . . .
C72 C 0.8542(4) -0.1030(4) 0.0685(3) 0.063(2) Uani 1 1 d . . . . .
H72 H 0.826046 -0.069388 0.048387 0.076 Uiso 1 1 calc R U . . .
C73 C 1.3426(4) -0.1750(4) 0.2411(3) 0.0513(18) Uani 1 1 d . . . . .
H73 H 1.379674 -0.208518 0.250790 0.062 Uiso 1 1 calc R U . . .
C75 C 0.8676(4) 0.7454(4) 0.9631(3) 0.0503(18) Uani 1 1 d . . . . .
C76 C 0.8636(4) 0.1666(4) 1.1160(3) 0.0480(17) Uani 1 1 d . . . . .
C77 C 1.2913(4) -0.0869(4) 0.1781(3) 0.0534(18) Uani 1 1 d . . . . .
H77 H 1.294232 -0.061086 0.145582 0.064 Uiso 1 1 calc R U . . .
C78 C 0.8310(4) 0.2247(4) 0.4123(2) 0.0529(18) Uani 1 1 d . . . . .
H78 H 0.796778 0.255304 0.394801 0.064 Uiso 1 1 calc R U . . .
C79 C 0.9124(4) 0.2366(4) 1.0419(3) 0.062(2) Uani 1 1 d . . . . .
H79 H 0.948350 0.268327 1.028396 0.074 Uiso 1 1 calc R U . . .
C80 C 0.9564(4) -0.3592(4) 0.5189(3) 0.0519(18) Uani 1 1 d . . . . .
H80 H 0.984571 -0.384230 0.493479 0.062 Uiso 1 1 calc R U . . .
C82 C 1.4861(4) -0.0842(3) 0.2418(3) 0.0496(17) Uani 1 1 d . . . . .
H82 H 1.443612 -0.058862 0.252011 0.060 Uiso 1 1 calc R U . . .
C83 C 0.8702(4) -0.2634(4) 0.5395(3) 0.062(2) Uani 1 1 d . . . . .
H83 H 0.840599 -0.223850 0.528468 0.074 Uiso 1 1 calc R U . . .
C84 C 0.9113(4) -0.2022(4) 0.4313(3) 0.0547(19) Uani 1 1 d . . . . .
H84 H 0.893605 -0.164339 0.453177 0.066 Uiso 1 1 calc R U . . .
C85 C 1.1860(4) 0.3173(3) 0.7334(3) 0.0468(17) Uani 1 1 d . . . . .
H85 H 1.147964 0.282508 0.731717 0.056 Uiso 1 1 calc R U . . .
C86 C 1.2382(3) 0.4285(3) 0.7716(2) 0.0408(16) Uani 1 1 d . . . . .
H86 H 1.234998 0.468567 0.795167 0.049 Uiso 1 1 calc R U . . .
C87 C 0.8076(4) 0.1395(4) 1.0812(3) 0.069(2) Uani 1 1 d . . . . .
H87 H 0.772910 0.105864 1.093876 0.083 Uiso 1 1 calc R U . . .
C89 C 0.7458(4) 0.1892(3) 1.1999(3) 0.0486(17) Uani 1 1 d . . . . .
H89 H 0.748330 0.228389 1.175575 0.058 Uiso 1 1 calc R U . . .
C90 C 0.9282(4) -0.2137(3) 0.0743(2) 0.0533(19) Uani 1 1 d . . . . .
H90 H 0.949485 -0.254665 0.057794 0.064 Uiso 1 1 calc R U . . .
C91 C 1.2297(4) -0.0802(3) 0.2097(3) 0.0527(18) Uani 1 1 d . . . . .
H91 H 1.190664 -0.049701 0.198708 0.063 Uiso 1 1 calc R U . . .
C92 C 0.7494(4) -0.1118(4) 0.3644(3) 0.059(2) Uani 1 1 d . . . . .
H92 H 0.766229 -0.109488 0.400196 0.071 Uiso 1 1 calc R U . . .
O93 O 0.8969(3) 0.0244(3) 0.3447(2) 0.0849(18) Uani 1 1 d . . . . .
C95 C 0.8447(4) 0.6843(4) 0.9935(3) 0.069(2) Uani 1 1 d . . . . .
H95 H 0.828007 0.691389 1.028622 0.083 Uiso 1 1 calc R U . . .
C96 C 0.9320(4) 0.1325(4) 0.4650(3) 0.069(2) Uani 1 1 d . . . . .
H96 H 0.966183 0.102048 0.482732 0.083 Uiso 1 1 calc R U . . .
C97 C 0.9142(4) 0.2000(4) 0.4866(3) 0.064(2) Uani 1 1 d . . . . .
H97 H 0.935915 0.214156 0.519423 0.077 Uiso 1 1 calc R U . . .
O98 O 0.9448(4) -0.0136(4) 0.4203(3) 0.130(3) Uani 1 1 d . . . . .
C99 C 0.9449(4) 0.1682(4) 1.2493(3) 0.060(2) Uani 1 1 d . . . . .
H99 H 0.905606 0.194347 1.264143 0.072 Uiso 1 1 calc R U . . .
C101 C 0.8044(4) 0.1631(4) 1.0280(3) 0.062(2) Uani 1 1 d . . . . .
H101 H 0.765918 0.147003 1.005309 0.075 Uiso 1 1 calc R U . . .
C102 C 0.8478(4) 0.3226(4) 0.4817(3) 0.058(2) Uani 1 1 d . . . . .
C103 C 0.8425(4) 0.2341(4) 0.8650(3) 0.062(2) Uani 1 1 d . . . . .
H103 H 0.832805 0.219857 0.829375 0.075 Uiso 1 1 calc R U . . .
C104 C 0.9963(4) 0.1017(4) 1.1767(3) 0.070(2) Uani 1 1 d . . . . .
H104 H 0.992390 0.082696 1.141773 0.084 Uiso 1 1 calc R U . . .
C105 C 0.8439(4) 0.2920(4) 0.6338(3) 0.0552(19) Uani 1 1 d . . . . .
H105 H 0.834400 0.253961 0.658180 0.066 Uiso 1 1 calc R U . . .
C106 C 0.8662(5) -0.1788(4) -0.0152(3) 0.063(2) Uani 1 1 d . . . . .
C107 C 0.8367(5) 0.1885(4) 0.9082(3) 0.073(2) Uani 1 1 d . . . . .
H107 H 0.824051 0.138604 0.908260 0.088 Uiso 1 1 calc R U . . .
C108 C 0.9521(4) -0.2616(4) 0.3641(3) 0.065(2) Uani 1 1 d . . . . .
H108 H 0.967638 -0.272377 0.329228 0.077 Uiso 1 1 calc R U . . .
C110 C 0.8465(5) 0.6135(4) 0.9721(3) 0.068(2) Uani 1 1 d . . . . .
H110 H 0.830377 0.573279 0.992349 0.082 Uiso 1 1 calc R U . . .
C141 C 0.9491(5) -0.3104(4) 0.4041(3) 0.074(2) Uani 1 1 d . . . . .
H141 H 0.962871 -0.360005 0.402765 0.089 Uiso 1 1 calc R U . . .
O1 O 0.8541(4) -0.1261(3) -0.0454(2) 0.0936(19) Uani 1 1 d . U . . .
C2 C 0.5604(4) 0.4073(4) 0.7064(3) 0.068(2) Uani 1 1 d . . . . .
H2 H 0.600133 0.432392 0.691322 0.082 Uiso 1 1 calc R U . . .
C3 C 0.5491(4) -0.0803(3) 0.2735(3) 0.0477(17) Uani 1 1 d . . . . .
H3 H 0.549073 -0.052610 0.305291 0.057 Uiso 1 1 calc R U . . .
C4 C 1.4568(4) -0.1173(4) 0.0725(3) 0.0550(19) Uani 1 1 d . . . . .
H4 H 1.485342 -0.076717 0.083076 0.066 Uiso 1 1 calc R U . . .
C5 C 0.6131(4) -0.1566(3) 0.2097(3) 0.0539(18) Uani 1 1 d . . . . .
H5 H 0.656255 -0.179535 0.198190 0.065 Uiso 1 1 calc R U . . .
C6 C 1.3704(4) -0.2127(4) 0.0924(3) 0.060(2) Uani 1 1 d . . . . .
H6 H 1.339986 -0.236318 0.117045 0.071 Uiso 1 1 calc R U . . .
C7 C 1.0087(4) 0.1599(4) 1.2785(3) 0.060(2) Uani 1 1 d . . . . .
H7 H 1.013175 0.181302 1.312656 0.071 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cd1 O67 2.240(5) . ?
Cd1 N47 2.291(5) . ?
Cd1 N7 2.310(6) . ?
Cd1 N1 2.327(6) . ?
Cd1 O38 2.350(5) . ?
Cd1 O26 2.459(5) . ?
Cd2 O93 2.241(5) . ?
Cd2 N8 2.280(6) . ?
Cd2 N34 2.308(5) . ?
Cd2 O20 2.313(4) . ?
Cd2 N2 2.382(6) . ?
Cd2 O12 2.575(4) . ?
N1 C27 1.297(7) . ?
N1 C45 1.375(8) . ?
N2 C46 1.293(7) . ?
N2 C92 1.345(8) . ?
N7 C22 1.322(8) . ?
N7 C33 1.356(9) . ?
N8 C54 1.312(8) . ?
N8 C19 1.361(8) . ?
N9 C46 1.336(8) . ?
N9 C44 1.374(8) . ?
N9 C42 1.442(8) . ?
N10 C27 1.330(7) . ?
N10 C15 1.392(8) . ?
N10 C21 1.428(7) . ?
N11 C54 1.335(8) . ?
N11 C23 1.368(8) . ?
N11 C49 1.423(8) . ?
O12 C24 1.253(7) . ?
N13 C22 1.325(8) . ?
N13 C35 1.358(9) . ?
N13 C55 1.443(8) . ?
C14 C29 1.389(8) . ?
C14 N36 1.404(8) . ?
C14 C89 1.404(8) . ?
C15 C45 1.319(9) . ?
C15 H15 0.9300 . ?
C16 C105 1.379(8) . ?
C16 C63 1.380(9) . ?
C16 C32 1.524(8) . ?
C17 C43 1.372(8) . ?
C17 C41 1.390(8) . ?
C17 C24 1.501(8) . ?
N18 C58 1.408(8) . ?
N18 C40 1.430(8) . ?
N18 C68 1.436(8) . ?
C19 C23 1.331(9) . ?
C19 H19 0.9300 . ?
O20 C24 1.247(7) . ?
C21 C86 1.384(8) . ?
C21 C85 1.395(8) . ?
C22 H22 0.9300 . ?
C23 H23 0.9300 . ?
C25 C99 1.353(9) . ?
C25 C104 1.380(9) . ?
C25 N36 1.434(8) . ?
O26 C32 1.228(8) . ?
C27 H27 0.9300 . ?
N28 C84 1.351(8) . ?
N28 C141 1.382(8) . ?
N28 C52 1.452(8) . ?
C29 C86 1.367(8) 4_566 ?
C29 H29 0.9300 . ?
N30 C65 1.328(7) . ?
N30 C107 1.374(8) . ?
N30 C57 1.443(8) . ?
C31 C60 1.351(8) . ?
C31 C70 1.365(8) . ?
C31 H31 0.9300 . ?
C32 O38 1.244(8) . ?
C33 C35 1.355(10) . ?
C33 H33 0.9300 . ?
N34 C84 1.303(7) . ?
N34 C108 1.358(8) . ?
C35 H35 0.9300 . ?
N36 C76 1.419(7) . ?
C37 C78 1.357(8) . ?
C37 C51 1.406(10) . ?
C37 H37 0.9300 . ?
C39 C63 1.367(9) . ?
C39 C71 1.386(8) . ?
C39 H39 0.9300 . ?
C40 C73 1.379(9) . ?
C40 C77 1.391(9) . ?
C41 C72 1.390(9) . ?
C41 H41 0.9300 . ?
C42 C5 1.383(8) . ?
C42 C3 1.408(8) . ?
C43 C90 1.376(8) . ?
C43 H43 0.9300 . ?
C44 C92 1.329(9) . ?
C44 H44 0.9300 . ?
C45 H45 0.9300 . ?
C46 H46 0.9300 . ?
N47 C65 1.324(7) . ?
N47 C103 1.348(8) . ?
C48 O67 1.232(9) . ?
C48 O66 1.236(9) . ?
C48 C70 1.520(9) . ?
C49 C56 1.371(9) . ?
C49 C91 1.385(9) . ?
C50 C68 1.379(8) . ?
C50 C5 1.380(8) 1_655 ?
C50 H50 0.9300 . ?
C51 C96 1.414(9) . ?
C51 C64 1.490(9) . ?
C52 C80 1.365(8) . ?
C52 C83 1.375(9) . ?
O53 C102 1.222(8) . ?
C54 H54 0.9300 . ?
C55 C7 1.370(9) 4_565 ?
C55 C2 1.370(10) . ?
C56 C73 1.374(8) . ?
C56 H56 0.9300 . ?
C57 C79 1.369(9) . ?
C57 C101 1.377(9) . ?
C58 C6 1.380(8) . ?
C58 C4 1.386(9) . ?
C59 C71 1.372(9) . ?
C59 C105 1.381(8) . ?
C59 H59 0.9300 . ?
C60 C75 1.399(8) . ?
C60 H60 0.9300 . ?
C61 C79 1.379(9) . ?
C61 C76 1.384(8) . ?
C61 H61 0.9300 . ?
C62 C72 1.381(8) . ?
C62 C90 1.402(8) . ?
C62 C106 1.506(8) . ?
C63 H63 0.9300 . ?
C64 O93 1.227(9) . ?
C64 O98 1.241(9) . ?
C65 H65 0.9300 . ?
C68 C82 1.394(8) . ?
C69 C97 1.390(9) . ?
C69 C78 1.399(8) . ?
C69 C102 1.476(9) . ?
C70 C110 1.397(9) . ?
C71 C102 1.527(9) . ?
C72 H72 0.9300 . ?
C73 H73 0.9300 . ?
C75 C95 1.401(9) . ?
C75 C106 1.471(9) 1_566 ?
C76 C87 1.402(9) . ?
C77 C91 1.372(9) . ?
C77 H77 0.9300 . ?
C78 H78 0.9300 . ?
C79 H79 0.9300 . ?
C80 C4 1.388(8) 4_556 ?
C80 H80 0.9300 . ?
C82 C3 1.368(8) 1_655 ?
C82 H82 0.9300 . ?
C83 C6 1.373(9) 4_556 ?
C83 H83 0.9300 . ?
C84 H84 0.9300 . ?
C85 C89 1.374(8) 4_665 ?
C85 H85 0.9300 . ?
C86 H86 0.9300 . ?
C87 C101 1.380(8) . ?
C87 H87 0.9300 . ?
C89 H89 0.9300 . ?
C90 H90 0.9300 . ?
C91 H91 0.9300 . ?
C92 H92 0.9300 . ?
C95 C110 1.384(9) . ?
C95 H95 0.9300 . ?
C96 C97 1.370(9) . ?
C96 H96 0.9300 . ?
C97 H97 0.9300 . ?
C99 C7 1.356(9) . ?
C99 H99 0.9300 . ?
C101 H101 0.9300 . ?
C103 C107 1.351(9) . ?
C103 H103 0.9300 . ?
C104 C2 1.367(10) 4_666 ?
C104 H104 0.9300 . ?
C105 H105 0.9300 . ?
C106 O1 1.226(7) . ?
C107 H107 0.9300 . ?
C108 C141 1.324(9) . ?
C108 H108 0.9300 . ?
C110 H110 0.9300 . ?
C141 H141 0.9300 . ?
C2 H2 0.9300 . ?
C3 H3 0.9300 . ?
C4 H4 0.9300 . ?
C5 H5 0.9300 . ?
C6 H6 0.9300 . ?
C7 H7 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
O67 Cd1 N47 126.21(19) . . ?
O67 Cd1 N7 93.06(19) . . ?
N47 Cd1 N7 85.98(19) . . ?
O67 Cd1 N1 89.86(19) . . ?
N47 Cd1 N1 90.17(18) . . ?
N7 Cd1 N1 176.07(18) . . ?
O67 Cd1 O38 89.78(18) . . ?
N47 Cd1 O38 143.99(18) . . ?
N7 Cd1 O38 91.5(2) . . ?
N1 Cd1 O38 91.2(2) . . ?
O67 Cd1 O26 143.41(19) . . ?
N47 Cd1 O26 90.24(19) . . ?
N7 Cd1 O26 85.85(19) . . ?
N1 Cd1 O26 93.37(19) . . ?
O38 Cd1 O26 53.75(16) . . ?
O93 Cd2 N8 103.2(2) . . ?
O93 Cd2 N34 127.4(2) . . ?
N8 Cd2 N34 88.11(19) . . ?
O93 Cd2 O20 89.75(18) . . ?
N8 Cd2 O20 94.92(18) . . ?
N34 Cd2 O20 140.97(17) . . ?
O93 Cd2 N2 86.0(2) . . ?
N8 Cd2 N2 170.83(18) . . ?
N34 Cd2 N2 86.14(19) . . ?
O20 Cd2 N2 85.12(19) . . ?
O93 Cd2 O12 143.10(17) . . ?
N8 Cd2 O12 83.19(17) . . ?
N34 Cd2 O12 88.64(17) . . ?
O20 Cd2 O12 53.36(13) . . ?
N2 Cd2 O12 89.53(17) . . ?
C27 N1 C45 105.8(6) . . ?
C27 N1 Cd1 124.7(5) . . ?
C45 N1 Cd1 128.9(5) . . ?
C46 N2 C92 106.8(6) . . ?
C46 N2 Cd2 127.6(5) . . ?
C92 N2 Cd2 124.7(5) . . ?
C22 N7 C33 105.2(6) . . ?
C22 N7 Cd1 131.2(5) . . ?
C33 N7 Cd1 123.3(5) . . ?
C54 N8 C19 103.7(6) . . ?
C54 N8 Cd2 127.3(5) . . ?
C19 N8 Cd2 128.8(5) . . ?
C46 N9 C44 106.7(6) . . ?
C46 N9 C42 127.5(6) . . ?
C44 N9 C42 125.8(6) . . ?
C27 N10 C15 106.0(6) . . ?
C27 N10 C21 126.8(6) . . ?
C15 N10 C21 127.0(6) . . ?
C54 N11 C23 105.0(6) . . ?
C54 N11 C49 128.0(6) . . ?
C23 N11 C49 127.0(6) . . ?
C24 O12 Cd2 85.1(4) . . ?
C22 N13 C35 106.6(7) . . ?
C22 N13 C55 127.4(7) . . ?
C35 N13 C55 125.9(7) . . ?
C29 C14 N36 119.2(6) . . ?
C29 C14 C89 119.1(6) . . ?
N36 C14 C89 121.6(6) . . ?
C45 C15 N10 106.4(6) . . ?
C45 C15 H15 126.8 . . ?
N10 C15 H15 126.8 . . ?
C105 C16 C63 119.8(6) . . ?
C105 C16 C32 118.3(6) . . ?
C63 C16 C32 121.9(6) . . ?
C43 C17 C41 118.5(6) . . ?
C43 C17 C24 122.0(6) . . ?
C41 C17 C24 119.5(6) . . ?
C58 N18 C40 119.3(5) . . ?
C58 N18 C68 121.5(5) . . ?
C40 N18 C68 118.3(5) . . ?
C23 C19 N8 110.7(7) . . ?
C23 C19 H19 124.6 . . ?
N8 C19 H19 124.6 . . ?
C24 O20 Cd2 97.4(4) . . ?
C86 C21 C85 119.8(6) . . ?
C86 C21 N10 119.6(5) . . ?
C85 C21 N10 120.5(6) . . ?
N7 C22 N13 112.1(7) . . ?
N7 C22 H22 124.0 . . ?
N13 C22 H22 124.0 . . ?
C19 C23 N11 107.0(7) . . ?
C19 C23 H23 126.5 . . ?
N11 C23 H23 126.5 . . ?
O20 C24 O12 124.0(6) . . ?
O20 C24 C17 118.6(6) . . ?
O12 C24 C17 117.5(6) . . ?
C99 C25 C104 119.2(7) . . ?
C99 C25 N36 119.6(6) . . ?
C104 C25 N36 121.1(7) . . ?
C32 O26 Cd1 88.9(4) . . ?
N1 C27 N10 111.9(6) . . ?
N1 C27 H27 124.0 . . ?
N10 C27 H27 124.0 . . ?
C84 N28 C141 105.8(6) . . ?
C84 N28 C52 126.0(6) . . ?
C141 N28 C52 127.5(6) . . ?
C86 C29 C14 120.6(6) 4_566 . ?
C86 C29 H29 119.7 4_566 . ?
C14 C29 H29 119.7 . . ?
C65 N30 C107 107.9(5) . . ?
C65 N30 C57 125.5(6) . . ?
C107 N30 C57 126.5(6) . . ?
C60 C31 C70 120.8(6) . . ?
C60 C31 H31 119.6 . . ?
C70 C31 H31 119.6 . . ?
O26 C32 O38 123.3(6) . . ?
O26 C32 C16 119.3(6) . . ?
O38 C32 C16 117.4(7) . . ?
C35 C33 N7 109.4(8) . . ?
C35 C33 H33 125.3 . . ?
N7 C33 H33 125.3 . . ?
C84 N34 C108 105.3(6) . . ?
C84 N34 Cd2 132.2(5) . . ?
C108 N34 Cd2 122.4(4) . . ?
C33 C35 N13 106.7(8) . . ?
C33 C35 H35 126.7 . . ?
N13 C35 H35 126.7 . . ?
C14 N36 C76 122.0(5) . . ?
C14 N36 C25 117.1(5) . . ?
C76 N36 C25 120.2(6) . . ?
C78 C37 C51 121.4(6) . . ?
C78 C37 H37 119.3 . . ?
C51 C37 H37 119.3 . . ?
C32 O38 Cd1 93.7(4) . . ?
C63 C39 C71 120.4(7) . . ?
C63 C39 H39 119.8 . . ?
C71 C39 H39 119.8 . . ?
C73 C40 C77 120.0(6) . . ?
C73 C40 N18 120.3(6) . . ?
C77 C40 N18 119.7(6) . . ?
C72 C41 C17 121.0(6) . . ?
C72 C41 H41 119.5 . . ?
C17 C41 H41 119.5 . . ?
C5 C42 C3 118.6(6) . . ?
C5 C42 N9 121.7(6) . . ?
C3 C42 N9 119.7(6) . . ?
C17 C43 C90 121.9(6) . . ?
C17 C43 H43 119.1 . . ?
C90 C43 H43 119.1 . . ?
C92 C44 N9 105.8(7) . . ?
C92 C44 H44 127.1 . . ?
N9 C44 H44 127.1 . . ?
C15 C45 N1 109.8(6) . . ?
C15 C45 H45 125.1 . . ?
N1 C45 H45 125.1 . . ?
N2 C46 N9 110.7(6) . . ?
N2 C46 H46 124.6 . . ?
N9 C46 H46 124.6 . . ?
C65 N47 C103 104.7(5) . . ?
C65 N47 Cd1 129.9(4) . . ?
C103 N47 Cd1 125.2(4) . . ?
O67 C48 O66 124.7(7) . . ?
O67 C48 C70 117.4(7) . . ?
O66 C48 C70 117.9(8) . . ?
C56 C49 C91 120.4(6) . . ?
C56 C49 N11 119.1(7) . . ?
C91 C49 N11 120.4(6) . . ?
C68 C50 C5 119.6(6) . 1_655 ?
C68 C50 H50 120.2 . . ?
C5 C50 H50 120.2 1_655 . ?
C37 C51 C96 117.8(6) . . ?
C37 C51 C64 121.2(7) . . ?
C96 C51 C64 121.0(7) . . ?
C80 C52 C83 121.1(6) . . ?
C80 C52 N28 118.3(7) . . ?
C83 C52 N28 120.5(6) . . ?
N8 C54 N11 113.5(6) . . ?
N8 C54 H54 123.2 . . ?
N11 C54 H54 123.2 . . ?
C7 C55 C2 118.6(7) 4_565 . ?
C7 C55 N13 119.0(7) 4_565 . ?
C2 C55 N13 122.4(7) . . ?
C49 C56 C73 120.0(7) . . ?
C49 C56 H56 120.0 . . ?
C73 C56 H56 120.0 . . ?
C79 C57 C101 119.9(6) . . ?
C79 C57 N30 120.5(6) . . ?
C101 C57 N30 119.6(6) . . ?
C6 C58 C4 118.6(6) . . ?
C6 C58 N18 121.0(6) . . ?
C4 C58 N18 120.4(6) . . ?
C71 C59 C105 119.9(6) . . ?
C71 C59 H59 120.1 . . ?
C105 C59 H59 120.1 . . ?
C31 C60 C75 121.5(6) . . ?
C31 C60 H60 119.2 . . ?
C75 C60 H60 119.2 . . ?
C79 C61 C76 120.7(6) . . ?
C79 C61 H61 119.6 . . ?
C76 C61 H61 119.6 . . ?
C72 C62 C90 119.6(6) . . ?
C72 C62 C106 119.1(6) . . ?
C90 C62 C106 121.3(6) . . ?
C39 C63 C16 120.0(6) . . ?
C39 C63 H63 120.0 . . ?
C16 C63 H63 120.0 . . ?
O93 C64 O98 121.7(7) . . ?
O93 C64 C51 117.7(8) . . ?
O98 C64 C51 120.6(8) . . ?
N47 C65 N30 111.4(6) . . ?
N47 C65 H65 124.3 . . ?
N30 C65 H65 124.3 . . ?
C48 O67 Cd1 109.0(5) . . ?
C50 C68 C82 120.2(6) . . ?
C50 C68 N18 121.7(6) . . ?
C82 C68 N18 117.9(6) . . ?
C97 C69 C78 118.0(6) . . ?
C97 C69 C102 123.0(6) . . ?
C78 C69 C102 119.0(6) . . ?
C31 C70 C110 120.2(6) . . ?
C31 C70 C48 120.3(6) . . ?
C110 C70 C48 119.4(7) . . ?
C59 C71 C39 119.8(6) . . ?
C59 C71 C102 121.4(6) . . ?
C39 C71 C102 118.8(6) . . ?
C62 C72 C41 119.6(6) . . ?
C62 C72 H72 120.2 . . ?
C41 C72 H72 120.2 . . ?
C56 C73 C40 119.9(6) . . ?
C56 C73 H73 120.1 . . ?
C40 C73 H73 120.1 . . ?
C60 C75 C95 117.4(6) . . ?
C60 C75 C106 120.4(6) . 1_566 ?
C95 C75 C106 122.2(6) . 1_566 ?
C61 C76 C87 118.8(6) . . ?
C61 C76 N36 120.9(6) . . ?
C87 C76 N36 120.3(6) . . ?
C91 C77 C40 119.6(7) . . ?
C91 C77 H77 120.2 . . ?
C40 C77 H77 120.2 . . ?
C37 C78 C69 121.0(7) . . ?
C37 C78 H78 119.5 . . ?
C69 C78 H78 119.5 . . ?
C57 C79 C61 120.2(7) . . ?
C57 C79 H79 119.9 . . ?
C61 C79 H79 119.9 . . ?
C52 C80 C4 120.3(7) . 4_556 ?
C52 C80 H80 119.9 . . ?
C4 C80 H80 119.9 4_556 . ?
C3 C82 C68 120.0(6) 1_655 . ?
C3 C82 H82 120.0 1_655 . ?
C68 C82 H82 120.0 . . ?
C6 C83 C52 118.3(7) 4_556 . ?
C6 C83 H83 120.9 4_556 . ?
C52 C83 H83 120.9 . . ?
N34 C84 N28 111.7(6) . . ?
N34 C84 H84 124.2 . . ?
N28 C84 H84 124.2 . . ?
C89 C85 C21 120.0(6) 4_665 . ?
C89 C85 H85 120.0 4_665 . ?
C21 C85 H85 120.0 . . ?
C29 C86 C21 120.3(6) 4_665 . ?
C29 C86 H86 119.8 4_665 . ?
C21 C86 H86 119.8 . . ?
C101 C87 C76 119.6(6) . . ?
C101 C87 H87 120.2 . . ?
C76 C87 H87 120.2 . . ?
C85 C89 C14 120.1(6) 4_566 . ?
C85 C89 H89 120.0 4_566 . ?
C14 C89 H89 120.0 . . ?
C43 C90 C62 119.4(6) . . ?
C43 C90 H90 120.3 . . ?
C62 C90 H90 120.3 . . ?
C77 C91 C49 119.7(6) . . ?
C77 C91 H91 120.1 . . ?
C49 C91 H91 120.1 . . ?
C44 C92 N2 110.0(7) . . ?
C44 C92 H92 125.0 . . ?
N2 C92 H92 125.0 . . ?
C64 O93 Cd2 108.9(5) . . ?
C110 C95 C75 121.0(6) . . ?
C110 C95 H95 119.5 . . ?
C75 C95 H95 119.5 . . ?
C97 C96 C51 119.8(7) . . ?
C97 C96 H96 120.1 . . ?
C51 C96 H96 120.1 . . ?
C96 C97 C69 122.0(7) . . ?
C96 C97 H97 119.0 . . ?
C69 C97 H97 119.0 . . ?
C25 C99 C7 121.0(7) . . ?
C25 C99 H99 119.5 . . ?
C7 C99 H99 119.5 . . ?
C57 C101 C87 120.7(7) . . ?
C57 C101 H101 119.7 . . ?
C87 C101 H101 119.7 . . ?
O53 C102 C69 121.3(6) . . ?
O53 C102 C71 120.6(6) . . ?
C69 C102 C71 118.1(6) . . ?
N47 C103 C107 111.8(6) . . ?
N47 C103 H103 124.1 . . ?
C107 C103 H103 124.1 . . ?
C2 C104 C25 119.7(7) 4_666 . ?
C2 C104 H104 120.1 4_666 . ?
C25 C104 H104 120.1 . . ?
C16 C105 C59 120.2(7) . . ?
C16 C105 H105 119.9 . . ?
C59 C105 H105 119.9 . . ?
O1 C106 C75 120.4(6) . 1_544 ?
O1 C106 C62 119.4(6) . . ?
C75 C106 C62 120.1(6) 1_544 . ?
C103 C107 N30 104.2(6) . . ?
C103 C107 H107 127.9 . . ?
N30 C107 H107 127.9 . . ?
C141 C108 N34 111.1(7) . . ?
C141 C108 H108 124.4 . . ?
N34 C108 H108 124.4 . . ?
C95 C110 C70 118.9(7) . . ?
C95 C110 H110 120.5 . . ?
C70 C110 H110 120.5 . . ?
C108 C141 N28 106.0(7) . . ?
C108 C141 H141 127.0 . . ?
N28 C141 H141 127.0 . . ?
C104 C2 C55 120.7(7) 4_565 . ?
C104 C2 H2 119.6 4_565 . ?
C55 C2 H2 119.6 . . ?
C82 C3 C42 120.3(6) 1_455 . ?
C82 C3 H3 119.8 1_455 . ?
C42 C3 H3 119.8 . . ?
C58 C4 C80 119.5(6) . 4_655 ?
C58 C4 H4 120.2 . . ?
C80 C4 H4 120.2 4_655 . ?
C50 C5 C42 121.1(6) 1_455 . ?
C50 C5 H5 119.5 1_455 . ?
C42 C5 H5 119.5 . . ?
C83 C6 C58 122.1(7) 4_655 . ?
C83 C6 H6 118.9 4_655 . ?
C58 C6 H6 118.9 . . ?
C99 C7 C55 120.6(7) . 4_666 ?
C99 C7 H7 119.7 . . ?
C55 C7 H7 119.7 4_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
C27 N10 C15 C45 0.5(7) . . . . ?
C21 N10 C15 C45 175.3(6) . . . . ?
C54 N8 C19 C23 -1.5(9) . . . . ?
Cd2 N8 C19 C23 175.1(5) . . . . ?
C27 N10 C21 C86 134.2(6) . . . . ?
C15 N10 C21 C86 -39.7(9) . . . . ?
C27 N10 C21 C85 -43.7(9) . . . . ?
C15 N10 C21 C85 142.4(6) . . . . ?
C33 N7 C22 N13 1.7(8) . . . . ?
Cd1 N7 C22 N13 175.1(4) . . . . ?
C35 N13 C22 N7 -0.7(8) . . . . ?
C55 N13 C22 N7 -178.2(6) . . . . ?
N8 C19 C23 N11 1.3(9) . . . . ?
C54 N11 C23 C19 -0.6(8) . . . . ?
C49 N11 C23 C19 177.7(6) . . . . ?
Cd2 O20 C24 O12 -5.0(7) . . . . ?
Cd2 O20 C24 C17 175.4(5) . . . . ?
Cd2 O12 C24 O20 4.4(6) . . . . ?
Cd2 O12 C24 C17 -176.0(5) . . . . ?
C43 C17 C24 O20 159.9(6) . . . . ?
C41 C17 C24 O20 -22.0(9) . . . . ?
C43 C17 C24 O12 -19.7(9) . . . . ?
C41 C17 C24 O12 158.3(6) . . . . ?
C45 N1 C27 N10 -0.2(7) . . . . ?
Cd1 N1 C27 N10 171.8(4) . . . . ?
C15 N10 C27 N1 -0.2(7) . . . . ?
C21 N10 C27 N1 -175.0(5) . . . . ?
N36 C14 C29 C86 177.2(6) . . . 4_566 ?
C89 C14 C29 C86 0.4(10) . . . 4_566 ?
Cd1 O26 C32 O38 5.6(8) . . . . ?
Cd1 O26 C32 C16 -173.8(6) . . . . ?
C105 C16 C32 O26 7.4(10) . . . . ?
C63 C16 C32 O26 -170.5(7) . . . . ?
C105 C16 C32 O38 -172.0(7) . . . . ?
C63 C16 C32 O38 10.0(10) . . . . ?
C22 N7 C33 C35 -2.1(9) . . . . ?
Cd1 N7 C33 C35 -176.1(5) . . . . ?
N7 C33 C35 N13 1.7(10) . . . . ?
C22 N13 C35 C33 -0.6(9) . . . . ?
C55 N13 C35 C33 176.9(6) . . . . ?
C29 C14 N36 C76 141.3(7) . . . . ?
C89 C14 N36 C76 -42.0(10) . . . . ?
C29 C14 N36 C25 -48.8(9) . . . . ?
C89 C14 N36 C25 127.9(7) . . . . ?
C99 C25 N36 C14 -36.4(9) . . . . ?
C104 C25 N36 C14 139.8(7) . . . . ?
C99 C25 N36 C76 133.7(7) . . . . ?
C104 C25 N36 C76 -50.1(9) . . . . ?
O26 C32 O38 Cd1 -5.9(8) . . . . ?
C16 C32 O38 Cd1 173.6(5) . . . . ?
C58 N18 C40 C73 121.9(7) . . . . ?
C68 N18 C40 C73 -47.7(9) . . . . ?
C58 N18 C40 C77 -59.6(9) . . . . ?
C68 N18 C40 C77 130.8(7) . . . . ?
C43 C17 C41 C72 1.3(11) . . . . ?
C24 C17 C41 C72 -176.8(6) . . . . ?
C46 N9 C42 C5 36.2(9) . . . . ?
C44 N9 C42 C5 -145.3(7) . . . . ?
C46 N9 C42 C3 -144.4(6) . . . . ?
C44 N9 C42 C3 34.2(9) . . . . ?
C41 C17 C43 C90 -1.5(10) . . . . ?
C24 C17 C43 C90 176.5(6) . . . . ?
C46 N9 C44 C92 0.1(7) . . . . ?
C42 N9 C44 C92 -178.8(6) . . . . ?
N10 C15 C45 N1 -0.6(8) . . . . ?
C27 N1 C45 C15 0.5(8) . . . . ?
Cd1 N1 C45 C15 -171.1(4) . . . . ?
C92 N2 C46 N9 -1.5(7) . . . . ?
Cd2 N2 C46 N9 -171.2(4) . . . . ?
C44 N9 C46 N2 0.9(7) . . . . ?
C42 N9 C46 N2 179.7(5) . . . . ?
C54 N11 C49 C56 -134.1(7) . . . . ?
C23 N11 C49 C56 47.9(9) . . . . ?
C54 N11 C49 C91 46.7(9) . . . . ?
C23 N11 C49 C91 -131.2(8) . . . . ?
C78 C37 C51 C96 -0.7(11) . . . . ?
C78 C37 C51 C64 177.8(6) . . . . ?
C84 N28 C52 C80 -151.0(7) . . . . ?
C141 N28 C52 C80 18.7(10) . . . . ?
C84 N28 C52 C83 26.3(10) . . . . ?
C141 N28 C52 C83 -163.9(7) . . . . ?
C19 N8 C54 N11 1.1(8) . . . . ?
Cd2 N8 C54 N11 -175.5(4) . . . . ?
C23 N11 C54 N8 -0.4(8) . . . . ?
C49 N11 C54 N8 -178.7(6) . . . . ?
C22 N13 C55 C7 142.4(7) . . . 4_565 ?
C35 N13 C55 C7 -34.6(10) . . . 4_565 ?
C22 N13 C55 C2 -38.4(10) . . . . ?
C35 N13 C55 C2 144.6(8) . . . . ?
C91 C49 C56 C73 3.7(10) . . . . ?
N11 C49 C56 C73 -175.4(6) . . . . ?
C65 N30 C57 C79 -36.9(10) . . . . ?
C107 N30 C57 C79 140.0(8) . . . . ?
C65 N30 C57 C101 141.3(7) . . . . ?
C107 N30 C57 C101 -41.7(11) . . . . ?
C40 N18 C58 C6 -41.0(10) . . . . ?
C68 N18 C58 C6 128.3(7) . . . . ?
C40 N18 C58 C4 139.4(7) . . . . ?
C68 N18 C58 C4 -51.4(9) . . . . ?
C70 C31 C60 C75 3.2(11) . . . . ?
C71 C39 C63 C16 -2.1(11) . . . . ?
C105 C16 C63 C39 1.0(11) . . . . ?
C32 C16 C63 C39 178.9(6) . . . . ?
C37 C51 C64 O93 16.7(11) . . . . ?
C96 C51 C64 O93 -164.8(7) . . . . ?
C37 C51 C64 O98 -162.9(9) . . . . ?
C96 C51 C64 O98 15.5(12) . . . . ?
C103 N47 C65 N30 1.2(8) . . . . ?
Cd1 N47 C65 N30 176.1(4) . . . . ?
C107 N30 C65 N47 -0.2(8) . . . . ?
C57 N30 C65 N47 177.2(6) . . . . ?
O66 C48 O67 Cd1 2.7(11) . . . . ?
C70 C48 O67 Cd1 -176.8(5) . . . . ?
C5 C50 C68 C82 1.3(10) 1_655 . . . ?
C5 C50 C68 N18 -175.4(6) 1_655 . . . ?
C58 N18 C68 C50 -22.9(10) . . . . ?
C40 N18 C68 C50 146.5(7) . . . . ?
C58 N18 C68 C82 160.4(6) . . . . ?
C40 N18 C68 C82 -30.3(9) . . . . ?
C60 C31 C70 C110 -0.6(11) . . . . ?
C60 C31 C70 C48 177.3(6) . . . . ?
O67 C48 C70 C31 -12.5(11) . . . . ?
O66 C48 C70 C31 167.9(7) . . . . ?
O67 C48 C70 C110 165.4(7) . . . . ?
O66 C48 C70 C110 -14.2(11) . . . . ?
C105 C59 C71 C39 -2.1(11) . . . . ?
C105 C59 C71 C102 177.8(7) . . . . ?
C63 C39 C71 C59 2.7(11) . . . . ?
C63 C39 C71 C102 -177.2(7) . . . . ?
C90 C62 C72 C41 -2.4(11) . . . . ?
C106 C62 C72 C41 177.5(7) . . . . ?
C17 C41 C72 C62 0.7(12) . . . . ?
C49 C56 C73 C40 1.0(10) . . . . ?
C77 C40 C73 C56 -5.3(10) . . . . ?
N18 C40 C73 C56 173.1(6) . . . . ?
C31 C60 C75 C95 -3.5(11) . . . . ?
C31 C60 C75 C106 177.9(7) . . . 1_566 ?
C79 C61 C76 C87 -3.1(11) . . . . ?
C79 C61 C76 N36 177.8(7) . . . . ?
C14 N36 C76 C61 137.9(7) . . . . ?
C25 N36 C76 C61 -31.7(10) . . . . ?
C14 N36 C76 C87 -41.2(10) . . . . ?
C25 N36 C76 C87 149.2(7) . . . . ?
C73 C40 C77 C91 4.8(10) . . . . ?
N18 C40 C77 C91 -173.6(6) . . . . ?
C51 C37 C78 C69 1.1(11) . . . . ?
C97 C69 C78 C37 -1.5(10) . . . . ?
C102 C69 C78 C37 176.5(6) . . . . ?
C101 C57 C79 C61 -0.1(11) . . . . ?
N30 C57 C79 C61 178.1(6) . . . . ?
C76 C61 C79 C57 3.2(12) . . . . ?
C83 C52 C80 C4 -2.9(11) . . . 4_556 ?
N28 C52 C80 C4 174.5(6) . . . 4_556 ?
C50 C68 C82 C3 -2.3(10) . . . 1_655 ?
N18 C68 C82 C3 174.5(6) . . . 1_655 ?
C80 C52 C83 C6 2.3(11) . . . 4_556 ?
N28 C52 C83 C6 -174.9(6) . . . 4_556 ?
C108 N34 C84 N28 0.2(8) . . . . ?
Cd2 N34 C84 N28 177.2(4) . . . . ?
C141 N28 C84 N34 0.8(8) . . . . ?
C52 N28 C84 N34 172.4(6) . . . . ?
C86 C21 C85 C89 1.3(10) . . . 4_665 ?
N10 C21 C85 C89 179.2(6) . . . 4_665 ?
C85 C21 C86 C29 -2.1(10) . . . 4_665 ?
N10 C21 C86 C29 -180.0(6) . . . 4_665 ?
C61 C76 C87 C101 -0.1(11) . . . . ?
N36 C76 C87 C101 179.1(7) . . . . ?
C29 C14 C89 C85 0.4(10) . . . 4_566 ?
N36 C14 C89 C85 -176.3(6) . . . 4_566 ?
C17 C43 C90 C62 -0.2(11) . . . . ?
C72 C62 C90 C43 2.2(11) . . . . ?
C106 C62 C90 C43 -177.7(7) . . . . ?
C40 C77 C91 C49 -0.1(10) . . . . ?
C56 C49 C91 C77 -4.1(10) . . . . ?
N11 C49 C91 C77 175.0(6) . . . . ?
N9 C44 C92 N2 -1.0(8) . . . . ?
C46 N2 C92 C44 1.5(8) . . . . ?
Cd2 N2 C92 C44 171.6(4) . . . . ?
O98 C64 O93 Cd2 2.3(11) . . . . ?
C51 C64 O93 Cd2 -177.4(5) . . . . ?
C60 C75 C95 C110 1.3(11) . . . . ?
C106 C75 C95 C110 180.0(7) 1_566 . . . ?
C37 C51 C96 C97 0.7(11) . . . . ?
C64 C51 C96 C97 -177.7(7) . . . . ?
C51 C96 C97 C69 -1.3(12) . . . . ?
C78 C69 C97 C96 1.6(11) . . . . ?
C102 C69 C97 C96 -176.3(7) . . . . ?
C104 C25 C99 C7 -1.3(11) . . . . ?
N36 C25 C99 C7 175.0(6) . . . . ?
C79 C57 C101 C87 -3.0(11) . . . . ?
N30 C57 C101 C87 178.7(7) . . . . ?
C76 C87 C101 C57 3.1(12) . . . . ?
C97 C69 C102 O53 147.5(8) . . . . ?
C78 C69 C102 O53 -30.4(11) . . . . ?
C97 C69 C102 C71 -30.5(10) . . . . ?
C78 C69 C102 C71 151.6(6) . . . . ?
C59 C71 C102 O53 151.5(8) . . . . ?
C39 C71 C102 O53 -28.6(11) . . . . ?
C59 C71 C102 C69 -30.5(10) . . . . ?
C39 C71 C102 C69 149.4(7) . . . . ?
C65 N47 C103 C107 -1.8(9) . . . . ?
Cd1 N47 C103 C107 -177.0(5) . . . . ?
C99 C25 C104 C2 1.9(11) . . . 4_666 ?
N36 C25 C104 C2 -174.3(7) . . . 4_666 ?
C63 C16 C105 C59 -0.4(11) . . . . ?
C32 C16 C105 C59 -178.4(6) . . . . ?
C71 C59 C105 C16 1.0(11) . . . . ?
C72 C62 C106 O1 28.9(12) . . . . ?
C90 C62 C106 O1 -151.1(8) . . . . ?
C72 C62 C106 C75 -154.0(7) . . . 1_544 ?
C90 C62 C106 C75 25.9(11) . . . 1_544 ?
N47 C103 C107 N30 1.7(9) . . . . ?
C65 N30 C107 C103 -0.9(9) . . . . ?
C57 N30 C107 C103 -178.3(7) . . . . ?
C84 N34 C108 C141 -1.2(9) . . . . ?
Cd2 N34 C108 C141 -178.6(5) . . . . ?
C75 C95 C110 C70 1.1(12) . . . . ?
C31 C70 C110 C95 -1.5(12) . . . . ?
C48 C70 C110 C95 -179.4(7) . . . . ?
N34 C108 C141 N28 1.7(9) . . . . ?
C84 N28 C141 C108 -1.5(9) . . . . ?
C52 N28 C141 C108 -172.9(6) . . . . ?
C7 C55 C2 C104 2.8(11) 4_565 . . 4_565 ?
N13 C55 C2 C104 -176.4(7) . . . 4_565 ?
C5 C42 C3 C82 2.3(10) . . . 1_455 ?
N9 C42 C3 C82 -177.1(6) . . . 1_455 ?
C6 C58 C4 C80 -2.6(10) . . . 4_655 ?
N18 C58 C4 C80 177.0(6) . . . 4_655 ?
C3 C42 C5 C50 -3.3(10) . . . 1_455 ?
N9 C42 C5 C50 176.1(6) . . . 1_455 ?
C4 C58 C6 C83 3.2(11) . . . 4_655 ?
N18 C58 C6 C83 -176.5(7) . . . 4_655 ?
C25 C99 C7 C55 -1.4(11) . . . 4_666 ?

_refine_diff_density_max         0.393
_refine_diff_density_min         -0.882
_refine_diff_density_rms         0.089



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

data_1_sq_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 1881493'
loop_
_audit_author_name
_audit_author_address
'Ni Jianling'
;Jiangsu University of Science and Technology
China
;
_audit_update_record             
;
2021-01-22 deposited with the CCDC.	2021-07-27 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C82 H58 Cd2 N14 O10'
_chemical_formula_weight         1624.22

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

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

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

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

_cell_length_a                   18.151(5)
_cell_length_b                   18.053(5)
_cell_length_c                   24.485(7)
_cell_angle_alpha                90
_cell_angle_beta                 90.522(4)
_cell_angle_gamma                90
_cell_volume                     8023(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    7399
_cell_measurement_theta_min      2.654
_cell_measurement_theta_max      20.666

_exptl_crystal_description       block
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.345
_exptl_crystal_F_000             3296
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    0.595
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            77665
_diffrn_reflns_av_unetI/netI     0.0868
_diffrn_reflns_av_R_equivalents  0.1058
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         1.390
_diffrn_reflns_theta_max         24.997
_diffrn_reflns_theta_full        24.997
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             14097
_reflns_number_gt                8221
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0730P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         14097
_refine_ls_number_parameters     973
_refine_ls_number_restraints     637
_refine_ls_R_factor_all          0.1052
_refine_ls_R_factor_gt           0.0525
_refine_ls_wR_factor_ref         0.1480
_refine_ls_wR_factor_gt          0.1272
_refine_ls_goodness_of_fit_ref   0.976
_refine_ls_restrained_S_all      1.041
_refine_ls_shift/su_max          0.012
_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
C1 C 0.3671(3) 0.4727(4) 0.3898(3) 0.0554(17) Uani 1 1 d . U . . .
C2 C 0.3682(3) 0.3979(3) 0.4169(2) 0.0459(15) Uani 1 1 d . U . . .
C3 C 0.3950(3) 0.3367(3) 0.3893(2) 0.0484(15) Uani 1 1 d . U . . .
H3 H 0.411475 0.342256 0.353669 0.058 Uiso 1 1 calc R U . . .
C4 C 0.3978(3) 0.2679(4) 0.4133(2) 0.0508(16) Uani 1 1 d . U . . .
H4 H 0.416443 0.227557 0.394385 0.061 Uiso 1 1 calc R U . . .
C5 C 0.3725(3) 0.2596(4) 0.4659(2) 0.0537(16) Uani 1 1 d . U . . .
C6 C 0.3437(4) 0.3194(4) 0.4938(3) 0.0645(19) Uani 1 1 d . U . . .
H6 H 0.325528 0.312870 0.528836 0.077 Uiso 1 1 calc R U . . .
C7 C 0.3415(3) 0.3886(4) 0.4702(2) 0.0584(17) Uani 1 1 d . U . . .
H7 H 0.322624 0.428712 0.489346 0.070 Uiso 1 1 calc R U . . .
C8 C 0.3885(4) 0.1764(4) 0.5421(2) 0.0546(16) Uani 1 1 d . U . . .
C9 C 0.3550(4) 0.1147(4) 0.5649(2) 0.0659(19) Uani 1 1 d . U . . .
H9 H 0.325062 0.083941 0.543739 0.079 Uiso 1 1 calc R U . . .
C10 C 0.3673(3) 0.0998(4) 0.6204(2) 0.0593(17) Uani 1 1 d . U . . .
H10 H 0.344767 0.058923 0.636261 0.071 Uiso 1 1 calc R U . . .
C11 C 0.4120(3) 0.1445(3) 0.6518(2) 0.0393(13) Uani 1 1 d . U . . .
C12 C 0.4445(3) 0.2070(3) 0.6281(2) 0.0520(16) Uani 1 1 d . U . . .
H12 H 0.473603 0.238512 0.649174 0.062 Uiso 1 1 calc R U . . .
C13 C 0.4334(3) 0.2216(4) 0.5736(2) 0.0586(17) Uani 1 1 d . U . . .
H13 H 0.456225 0.262311 0.557689 0.070 Uiso 1 1 calc R U . . .
C14 C 0.4233(3) 0.1300(4) 0.7118(2) 0.0412(14) Uani 1 1 d . U . . .
C15 C 0.3746(4) 0.6132(5) 0.2006(3) 0.072(2) Uani 1 1 d D U . . .
C16 C 0.3608(3) 0.6288(4) 0.1396(2) 0.0566(17) Uani 1 1 d D U . . .
C17 C 0.3736(4) 0.5789(4) 0.0990(3) 0.069(2) Uani 1 1 d . U . . .
H17 H 0.391566 0.532254 0.108255 0.083 Uiso 1 1 calc R U . . .
C18 C 0.3608(4) 0.5953(4) 0.0439(3) 0.071(2) Uani 1 1 d . U . . .
H18 H 0.370440 0.560618 0.016754 0.085 Uiso 1 1 calc R U . . .
C19 C 0.3334(4) 0.6646(4) 0.0310(3) 0.0600(18) Uani 1 1 d . U . . .
C20 C 0.3176(4) 0.7154(4) 0.0717(3) 0.072(2) Uani 1 1 d . U . . .
H20 H 0.297390 0.761200 0.062879 0.087 Uiso 1 1 calc R U . . .
C21 C 0.3323(3) 0.6971(4) 0.1257(3) 0.0651(19) Uani 1 1 d . U . . .
H21 H 0.322785 0.731510 0.152962 0.078 Uiso 1 1 calc R U . . .
C22 C 0.4144(3) -0.0473(4) 0.8859(3) 0.0526(16) Uani 1 1 d . U . . .
C23 C 0.3916(3) -0.1208(3) 0.9090(2) 0.0433(14) Uani 1 1 d . U . . .
C24 C 0.3359(3) -0.1619(3) 0.8861(2) 0.0484(15) Uani 1 1 d . U . . .
H24 H 0.313505 -0.145424 0.854022 0.058 Uiso 1 1 calc R U . . .
C25 C 0.3122(3) -0.2265(3) 0.9092(2) 0.0506(15) Uani 1 1 d . U . . .
H25 H 0.273583 -0.253021 0.893486 0.061 Uiso 1 1 calc R U . . .
C26 C 0.3463(3) -0.2519(4) 0.9561(2) 0.0554(17) Uani 1 1 d . U . . .
C27 C 0.4029(4) -0.2143(4) 0.9791(3) 0.0642(18) Uani 1 1 d . U . . .
H27 H 0.426830 -0.233114 1.009805 0.077 Uiso 1 1 calc R U . . .
C28 C 0.4254(3) -0.1474(4) 0.9566(3) 0.0640(18) Uani 1 1 d . U . . .
H28 H 0.462980 -0.120342 0.973317 0.077 Uiso 1 1 calc R U . . .
C29 C 0.2523(3) 0.1175(3) 0.7776(2) 0.0442(14) Uani 1 1 d . U . . .
H29 H 0.267602 0.118527 0.741458 0.053 Uiso 1 1 calc R U . . .
C30 C 0.2530(3) 0.1115(4) 0.8646(3) 0.0571(17) Uani 1 1 d . U . . .
H30 H 0.269886 0.108000 0.900445 0.069 Uiso 1 1 calc R U . . .
C31 C 0.1817(3) 0.1162(4) 0.8492(2) 0.0575(17) Uani 1 1 d . U . . .
H31 H 0.140919 0.116358 0.871985 0.069 Uiso 1 1 calc R U . . .
C32 C 0.1157(3) 0.1243(3) 0.7592(2) 0.0442(14) Uani 1 1 d . U . . .
C33 C 0.0529(3) 0.0881(3) 0.7754(2) 0.0490(15) Uani 1 1 d . U . . .
H33 H 0.053493 0.060310 0.807387 0.059 Uiso 1 1 calc R U . . .
C34 C -0.0107(3) 0.0925(3) 0.7445(2) 0.0462(15) Uani 1 1 d . U . . .
H34 H -0.052905 0.067549 0.755453 0.055 Uiso 1 1 calc R U . . .
C35 C -0.0117(3) 0.1347(3) 0.6969(2) 0.0451(15) Uani 1 1 d . U . . .
C36 C 0.0536(3) 0.1685(3) 0.6792(2) 0.0510(16) Uani 1 1 d . U . . .
H36 H 0.053980 0.194575 0.646470 0.061 Uiso 1 1 calc R U . . .
C37 C 0.1166(3) 0.1631(3) 0.7100(2) 0.0480(15) Uani 1 1 d . U . . .
H37 H 0.159909 0.185175 0.698176 0.058 Uiso 1 1 calc R U . . .
C38 C 0.4596(3) 0.2509(4) 0.8640(2) 0.0587(17) Uani 1 1 d . U . . .
H38 H 0.477990 0.260774 0.829461 0.070 Uiso 1 1 calc R U . . .
C39 C 0.4558(4) 0.3007(4) 0.9046(2) 0.0645(18) Uani 1 1 d . U . . .
H39 H 0.470306 0.350070 0.903320 0.077 Uiso 1 1 calc R U . . .
C40 C 0.4147(3) 0.1939(4) 0.9313(2) 0.0534(16) Uani 1 1 d . U . . .
H40 H 0.395885 0.156538 0.953276 0.064 Uiso 1 1 calc R U . . .
C41 C 0.4193(3) 0.2913(3) 1.0029(2) 0.0436(14) Uani 1 1 d . U . . .
C42 C 0.3744(3) 0.2555(4) 1.0400(2) 0.0556(17) Uani 1 1 d . U . . .
H42 H 0.344404 0.216538 1.028733 0.067 Uiso 1 1 calc R U . . .
C43 C 0.3747(3) 0.2785(4) 1.0941(2) 0.0568(17) Uani 1 1 d . U . . .
H43 H 0.345153 0.254110 1.119174 0.068 Uiso 1 1 calc R U . . .
C44 C 0.4186(3) 0.3375(3) 1.1115(2) 0.0452(15) Uani 1 1 d . U . . .
C45 C 0.4606(3) 0.3744(4) 1.0736(2) 0.0567(17) Uani 1 1 d . U . . .
H45 H 0.488883 0.414906 1.084391 0.068 Uiso 1 1 calc R U . . .
C46 C 0.4612(3) 0.3521(4) 1.0203(2) 0.0557(17) Uani 1 1 d . U . . .
H46 H 0.489765 0.377688 0.995167 0.067 Uiso 1 1 calc R U . . .
C47 C 0.5960(3) 0.0982(3) 0.7796(2) 0.0480(15) Uani 1 1 d . U . . .
H47 H 0.579775 0.098594 0.743443 0.058 Uiso 1 1 calc R U . . .
C48 C 0.5974(3) 0.0915(3) 0.8668(2) 0.0527(16) Uani 1 1 d . U . . .
H48 H 0.581607 0.085867 0.902591 0.063 Uiso 1 1 calc R U . . .
C49 C 0.6682(3) 0.1047(3) 0.8518(2) 0.0522(16) Uani 1 1 d . U . . .
H49 H 0.708943 0.110118 0.874677 0.063 Uiso 1 1 calc R U . . .
C50 C 0.7291(3) 0.1201(3) 0.7604(2) 0.0376(13) Uani 1 1 d . U . . .
C51 C 0.7806(3) 0.1722(3) 0.7744(2) 0.0493(15) Uani 1 1 d . U . . .
H51 H 0.773990 0.201641 0.805130 0.059 Uiso 1 1 calc R U . . .
C52 C 0.8422(3) 0.1809(3) 0.7428(2) 0.0525(16) Uani 1 1 d . U . . .
H52 H 0.877024 0.216472 0.752214 0.063 Uiso 1 1 calc R U . . .
C53 C 0.8529(3) 0.1376(3) 0.6973(2) 0.0418(14) Uani 1 1 d . U . . .
C54 C 0.8007(3) 0.0879(3) 0.6826(2) 0.0461(15) Uani 1 1 d . U . . .
H54 H 0.806646 0.060086 0.650936 0.055 Uiso 1 1 calc R U . . .
C55 C 0.7383(3) 0.0780(3) 0.7141(2) 0.0490(15) Uani 1 1 d . U . . .
H55 H 0.702965 0.043157 0.703978 0.059 Uiso 1 1 calc R U . . .
C56 C 0.3399(4) 0.7677(4) 0.3571(3) 0.0660(19) Uani 1 1 d . U . . .
H56 H 0.332136 0.782402 0.321136 0.079 Uiso 1 1 calc R U . . .
C57 C 0.3345(4) 0.8144(4) 0.4016(3) 0.078(2) Uani 1 1 d . U . . .
H57 H 0.323409 0.864723 0.401818 0.094 Uiso 1 1 calc R U . . .
C58 C 0.3621(3) 0.7010(3) 0.4259(2) 0.0499(16) Uani 1 1 d . U . . .
H58 H 0.372912 0.660156 0.447676 0.060 Uiso 1 1 calc R U . . .
C59 C 0.3520(3) 0.7919(4) 0.5018(2) 0.0507(16) Uani 1 1 d . U . . .
C60 C 0.2995(4) 0.8393(4) 0.5217(3) 0.0672(19) Uani 1 1 d . U . . .
H60 H 0.261439 0.855548 0.498998 0.081 Uiso 1 1 calc R U . . .
C61 C 0.3032(3) 0.8632(4) 0.5761(2) 0.0645(18) Uani 1 1 d . U . . .
H61 H 0.269240 0.897211 0.589248 0.077 Uiso 1 1 calc R U . . .
C62 C 0.3586(3) 0.8352(3) 0.6104(2) 0.0475(15) Uani 1 1 d . U . . .
C63 C 0.4096(3) 0.7845(4) 0.5901(2) 0.0555(16) Uani 1 1 d . U . . .
H63 H 0.445406 0.764321 0.613067 0.067 Uiso 1 1 calc R U . . .
C64 C 0.4066(3) 0.7644(4) 0.5359(2) 0.0571(17) Uani 1 1 d . U . . .
H64 H 0.441699 0.732022 0.522037 0.068 Uiso 1 1 calc R U . . .
C65 C 0.5424(3) 0.5861(3) 0.3678(2) 0.0528(16) Uani 1 1 d . U . . .
H65 H 0.525476 0.571916 0.401951 0.063 Uiso 1 1 calc R U . . .
C66 C 0.6129(3) 0.5910(3) 0.3545(2) 0.0513(16) Uani 1 1 d . U . . .
H66 H 0.653374 0.581226 0.376897 0.062 Uiso 1 1 calc R U . . .
C67 C 0.5428(3) 0.6207(3) 0.2846(2) 0.0454(15) Uani 1 1 d . U . . .
H67 H 0.527521 0.635121 0.249846 0.054 Uiso 1 1 calc R U . . .
C68 C 0.6777(3) 0.6223(3) 0.2652(2) 0.0381(13) Uani 1 1 d . U . . .
C69 C 0.6813(3) 0.6818(3) 0.2302(2) 0.0472(15) Uani 1 1 d . U . . .
H69 H 0.644148 0.717243 0.229432 0.057 Uiso 1 1 calc R U . . .
C70 C 0.7415(3) 0.6877(3) 0.1962(2) 0.0484(15) Uani 1 1 d . U . . .
H70 H 0.744974 0.727479 0.172226 0.058 Uiso 1 1 calc R U . . .
C71 C 0.7971(3) 0.6342(3) 0.1976(2) 0.0408(14) Uani 1 1 d . U . . .
C72 C 0.7923(3) 0.5758(3) 0.2338(2) 0.0426(14) Uani 1 1 d . U . . .
H72 H 0.829631 0.540553 0.235362 0.051 Uiso 1 1 calc R U . . .
C73 C 0.7327(3) 0.5693(3) 0.2674(2) 0.0399(14) Uani 1 1 d . U . . .
H73 H 0.729305 0.529697 0.291535 0.048 Uiso 1 1 calc R U . . .
C74 C 0.1983(3) 0.6086(3) 0.2691(2) 0.0458(15) Uani 1 1 d . U . . .
H74 H 0.213691 0.618021 0.233622 0.055 Uiso 1 1 calc R U . . .
C75 C 0.1275(4) 0.5904(4) 0.3390(3) 0.0662(19) Uani 1 1 d . U . . .
H75 H 0.086768 0.584247 0.361342 0.079 Uiso 1 1 calc R U . . .
C76 C 0.1992(3) 0.5852(4) 0.3540(3) 0.0610(18) Uani 1 1 d . U . . .
H76 H 0.216000 0.575613 0.389337 0.073 Uiso 1 1 calc R U . . .
C77 C 0.0621(3) 0.6186(3) 0.2519(2) 0.0437(14) Uani 1 1 d . U . . .
C78 C 0.0041(3) 0.6551(4) 0.2752(2) 0.0548(16) Uani 1 1 d . U . . .
H78 H 0.008346 0.673749 0.310509 0.066 Uiso 1 1 calc R U . . .
C79 C -0.0612(3) 0.6643(4) 0.2457(2) 0.0553(17) Uani 1 1 d . U . . .
H79 H -0.100470 0.689643 0.261175 0.066 Uiso 1 1 calc R U . . .
C80 C -0.0680(3) 0.6358(3) 0.1935(2) 0.0420(14) Uani 1 1 d . U . . .
C81 C -0.0089(3) 0.5996(4) 0.1701(2) 0.0588(17) Uani 1 1 d . U . . .
H81 H -0.013002 0.581466 0.134622 0.071 Uiso 1 1 calc R U . . .
C82 C 0.0566(3) 0.5900(4) 0.1992(2) 0.0566(17) Uani 1 1 d . U . . .
H82 H 0.096081 0.565043 0.183666 0.068 Uiso 1 1 calc R U . . .
Cd1 Cd 0.42571(2) 0.08554(2) 0.82056(2) 0.03584(13) Uani 1 1 d . . . . .
Cd2 Cd 0.37108(2) 0.59646(2) 0.31524(2) 0.03709(13) Uani 1 1 d . . . . .
N1 N 0.2430(2) 0.5960(3) 0.31030(19) 0.0486(12) Uani 1 1 d . U . . .
N2 N 0.1269(2) 0.6064(3) 0.28453(19) 0.0442(12) Uani 1 1 d . U . . .
N3 N -0.1378(2) 0.6410(3) 0.16553(18) 0.0470(12) Uani 1 1 d . U . . .
N4 N 0.3579(2) 0.6982(3) 0.37237(18) 0.0467(12) Uani 1 1 d . U . . .
N5 N 0.3493(3) 0.7689(3) 0.44573(18) 0.0492(12) Uani 1 1 d . U . . .
N6 N 0.4979(2) 0.6045(3) 0.32459(18) 0.0454(12) Uani 1 1 d . U . . .
N7 N 0.6140(2) 0.6138(3) 0.30022(17) 0.0398(11) Uani 1 1 d . U . . .
N8 N 0.2968(2) 0.1126(3) 0.81975(19) 0.0485(13) Uani 1 1 d . U . . .
N9 N 0.1813(2) 0.1209(3) 0.79328(18) 0.0440(12) Uani 1 1 d . U . . .
N10 N 0.5531(2) 0.0877(3) 0.82158(18) 0.0449(12) Uani 1 1 d . U . . .
N11 N 0.6669(2) 0.1083(3) 0.79535(17) 0.0417(12) Uani 1 1 d . U . . .
N12 N 0.4333(2) 0.1844(3) 0.88003(17) 0.0457(12) Uani 1 1 d . U . . .
N13 N 0.4260(2) 0.2638(3) 0.94839(18) 0.0451(12) Uani 1 1 d . U . . .
N14 N 0.9204(2) 0.1429(3) 0.66765(18) 0.0520(13) Uani 1 1 d . U . . .
O1 O 0.3558(3) 0.5293(3) 0.41881(19) 0.0832(15) Uani 1 1 d . U . . .
O2 O 0.3780(2) 0.4756(2) 0.33929(17) 0.0635(12) Uani 1 1 d . U . . .
O3 O 0.3738(3) 0.1878(3) 0.48686(16) 0.0745(13) Uani 1 1 d . U . . .
O4 O 0.4428(2) 0.1805(2) 0.74252(15) 0.0513(10) Uani 1 1 d . U . . .
O5 O 0.4104(2) 0.0646(2) 0.72799(15) 0.0563(11) Uani 1 1 d . U . . .
O6 O 0.3892(2) -0.0290(2) 0.84132(18) 0.0717(13) Uani 1 1 d . U . . .
O7 O 0.4564(3) -0.0067(3) 0.9114(2) 0.114(2) Uani 1 1 d . U . . .
O8 O 0.3209(3) -0.3194(3) 0.97658(17) 0.0824(15) Uani 1 1 d . U . . .
O9 O 0.3624(3) 0.6622(4) 0.2333(2) 0.1023(18) Uani 1 1 d . U . . .
O10 O 0.4078(5) 0.5560(4) 0.2096(3) 0.171(3) Uani 1 1 d . U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 O2 1.256(7) . ?
C1 O1 1.262(7) . ?
C1 C2 1.505(8) . ?
C2 C3 1.386(8) . ?
C2 C7 1.406(7) . ?
C3 C4 1.374(8) . ?
C3 H3 0.9300 . ?
C4 C5 1.379(7) . ?
C4 H4 0.9300 . ?
C5 C6 1.383(8) . ?
C5 O3 1.394(7) . ?
C6 C7 1.375(8) . ?
C6 H6 0.9300 . ?
C7 H7 0.9300 . ?
C8 C13 1.383(8) . ?
C8 C9 1.389(8) . ?
C8 O3 1.392(6) . ?
C9 C10 1.402(8) . ?
C9 H9 0.9300 . ?
C10 C11 1.376(7) . ?
C10 H10 0.9300 . ?
C11 C12 1.402(7) . ?
C11 C14 1.504(7) . ?
C12 C13 1.373(7) . ?
C12 H12 0.9300 . ?
C13 H13 0.9300 . ?
C14 O4 1.231(6) . ?
C14 O5 1.268(7) . ?
C15 O9 1.214(9) . ?
C15 O10 1.215(9) . ?
C15 C16 1.537(8) . ?
C16 C17 1.363(9) . ?
C16 C21 1.379(8) . ?
C17 C18 1.399(9) . ?
C17 H17 0.9300 . ?
C18 C19 1.382(9) . ?
C18 H18 0.9300 . ?
C19 O8 1.380(7) 1_564 ?
C19 C20 1.386(9) . ?
C20 C21 1.385(8) . ?
C20 H20 0.9300 . ?
C21 H21 0.9300 . ?
C22 O6 1.225(6) . ?
C22 O7 1.225(7) . ?
C22 C23 1.501(8) . ?
C23 C24 1.370(7) . ?
C23 C28 1.399(7) . ?
C24 C25 1.367(8) . ?
C24 H24 0.9300 . ?
C25 C26 1.377(8) . ?
C25 H25 0.9300 . ?
C26 C27 1.350(8) . ?
C26 O8 1.399(7) . ?
C27 C28 1.389(9) . ?
C27 H27 0.9300 . ?
C28 H28 0.9300 . ?
C29 N8 1.308(6) . ?
C29 N9 1.349(6) . ?
C29 H29 0.9300 . ?
C30 C31 1.348(8) . ?
C30 N8 1.360(7) . ?
C30 H30 0.9300 . ?
C31 N9 1.373(7) . ?
C31 H31 0.9300 . ?
C32 C33 1.375(7) . ?
C32 C37 1.393(7) . ?
C32 N9 1.449(6) . ?
C33 C34 1.378(7) . ?
C33 H33 0.9300 . ?
C34 C35 1.393(7) . ?
C34 H34 0.9300 . ?
C35 C36 1.404(7) . ?
C35 N14 1.427(6) 1_455 ?
C36 C37 1.368(7) . ?
C36 H36 0.9300 . ?
C37 H37 0.9300 . ?
C38 C39 1.342(8) . ?
C38 N12 1.350(7) . ?
C38 H38 0.9300 . ?
C39 N13 1.377(7) . ?
C39 H39 0.9300 . ?
C40 N12 1.314(6) . ?
C40 N13 1.345(7) . ?
C40 H40 0.9300 . ?
C41 C42 1.385(7) . ?
C41 C46 1.399(8) . ?
C41 N13 1.431(6) . ?
C42 C43 1.389(7) . ?
C42 H42 0.9300 . ?
C43 C44 1.395(8) . ?
C43 H43 0.9300 . ?
C44 C45 1.379(8) . ?
C44 N14 1.419(6) 4_566 ?
C45 C46 1.366(7) . ?
C45 H45 0.9300 . ?
C46 H46 0.9300 . ?
C47 N10 1.309(6) . ?
C47 N11 1.353(6) . ?
C47 H47 0.9300 . ?
C48 C49 1.360(8) . ?
C48 N10 1.364(7) . ?
C48 H48 0.9300 . ?
C49 N11 1.383(7) . ?
C49 H49 0.9300 . ?
C50 C51 1.368(7) . ?
C50 C55 1.376(7) . ?
C50 N11 1.438(6) . ?
C51 C52 1.374(7) . ?
C51 H51 0.9300 . ?
C52 C53 1.375(8) . ?
C52 H52 0.9300 . ?
C53 C54 1.351(7) . ?
C53 N14 1.434(6) . ?
C54 C55 1.388(7) . ?
C54 H54 0.9300 . ?
C55 H55 0.9300 . ?
C56 N4 1.349(7) . ?
C56 C57 1.382(8) . ?
C56 H56 0.9300 . ?
C57 N5 1.382(8) . ?
C57 H57 0.9300 . ?
C58 N4 1.312(6) . ?
C58 N5 1.340(7) . ?
C58 H58 0.9300 . ?
C59 C60 1.372(8) . ?
C59 C64 1.383(8) . ?
C59 N5 1.434(7) . ?
C60 C61 1.402(8) . ?
C60 H60 0.9300 . ?
C61 C62 1.399(8) . ?
C61 H61 0.9300 . ?
C62 C63 1.397(7) . ?
C62 N3 1.417(6) 4_676 ?
C63 C64 1.377(7) . ?
C63 H63 0.9300 . ?
C64 H64 0.9300 . ?
C65 C66 1.327(7) . ?
C65 N6 1.365(7) . ?
C65 H65 0.9300 . ?
C66 N7 1.391(7) . ?
C66 H66 0.9300 . ?
C67 N6 1.314(6) . ?
C67 N7 1.350(6) . ?
C67 H67 0.9300 . ?
C68 C69 1.376(7) . ?
C68 C73 1.384(7) . ?
C68 N7 1.453(6) . ?
C69 C70 1.384(7) . ?
C69 H69 0.9300 . ?
C70 C71 1.397(7) . ?
C70 H70 0.9300 . ?
C71 C72 1.381(7) . ?
C71 N3 1.429(6) 1_655 ?
C72 C73 1.369(7) . ?
C72 H72 0.9300 . ?
C73 H73 0.9300 . ?
C74 N1 1.309(6) . ?
C74 N2 1.355(6) . ?
C74 H74 0.9300 . ?
C75 C76 1.352(8) . ?
C75 N2 1.365(7) . ?
C75 H75 0.9300 . ?
C76 N1 1.353(7) . ?
C76 H76 0.9300 . ?
C77 C78 1.370(7) . ?
C77 C82 1.394(8) . ?
C77 N2 1.433(7) . ?
C78 C79 1.393(7) . ?
C78 H78 0.9300 . ?
C79 C80 1.383(7) . ?
C79 H79 0.9300 . ?
C80 C81 1.385(8) . ?
C80 N3 1.438(6) . ?
C81 C82 1.391(8) . ?
C81 H81 0.9300 . ?
C82 H82 0.9300 . ?
Cd1 O6 2.231(4) . ?
Cd1 N12 2.307(5) . ?
Cd1 O5 2.312(4) . ?
Cd1 N10 2.313(4) . ?
Cd1 N8 2.390(5) . ?
Cd1 O4 2.588(4) . ?
Cd2 O2 2.263(4) . ?
Cd2 N6 2.315(4) . ?
Cd2 N4 2.322(5) . ?
Cd2 N1 2.328(4) . ?
Cd2 O9 2.335(5) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 C1 O1 123.2(6) . . ?
O2 C1 C2 118.1(6) . . ?
O1 C1 C2 118.7(6) . . ?
C3 C2 C7 118.9(5) . . ?
C3 C2 C1 120.2(5) . . ?
C7 C2 C1 120.9(6) . . ?
C4 C3 C2 121.5(5) . . ?
C4 C3 H3 119.3 . . ?
C2 C3 H3 119.3 . . ?
C3 C4 C5 119.2(6) . . ?
C3 C4 H4 120.4 . . ?
C5 C4 H4 120.4 . . ?
C4 C5 C6 120.3(6) . . ?
C4 C5 O3 116.1(6) . . ?
C6 C5 O3 123.4(5) . . ?
C7 C6 C5 120.8(6) . . ?
C7 C6 H6 119.6 . . ?
C5 C6 H6 119.6 . . ?
C6 C7 C2 119.3(6) . . ?
C6 C7 H7 120.4 . . ?
C2 C7 H7 120.4 . . ?
C13 C8 C9 120.6(5) . . ?
C13 C8 O3 124.1(6) . . ?
C9 C8 O3 115.3(6) . . ?
C8 C9 C10 118.4(6) . . ?
C8 C9 H9 120.8 . . ?
C10 C9 H9 120.8 . . ?
C11 C10 C9 121.2(6) . . ?
C11 C10 H10 119.4 . . ?
C9 C10 H10 119.4 . . ?
C10 C11 C12 119.2(5) . . ?
C10 C11 C14 121.3(5) . . ?
C12 C11 C14 119.4(5) . . ?
C13 C12 C11 120.0(6) . . ?
C13 C12 H12 120.0 . . ?
C11 C12 H12 120.0 . . ?
C12 C13 C8 120.5(6) . . ?
C12 C13 H13 119.7 . . ?
C8 C13 H13 119.7 . . ?
O4 C14 O5 123.5(5) . . ?
O4 C14 C11 120.2(5) . . ?
O5 C14 C11 116.3(5) . . ?
O9 C15 O10 126.3(8) . . ?
O9 C15 C16 118.6(7) . . ?
O10 C15 C16 114.1(8) . . ?
C17 C16 C21 118.4(6) . . ?
C17 C16 C15 124.1(7) . . ?
C21 C16 C15 117.5(7) . . ?
C16 C17 C18 122.4(7) . . ?
C16 C17 H17 118.8 . . ?
C18 C17 H17 118.8 . . ?
C19 C18 C17 117.9(7) . . ?
C19 C18 H18 121.0 . . ?
C17 C18 H18 121.0 . . ?
O8 C19 C18 117.7(6) 1_564 . ?
O8 C19 C20 121.5(6) 1_564 . ?
C18 C19 C20 120.7(6) . . ?
C19 C20 C21 119.3(7) . . ?
C19 C20 H20 120.4 . . ?
C21 C20 H20 120.4 . . ?
C16 C21 C20 121.2(7) . . ?
C16 C21 H21 119.4 . . ?
C20 C21 H21 119.4 . . ?
O6 C22 O7 121.2(7) . . ?
O6 C22 C23 118.2(6) . . ?
O7 C22 C23 120.6(6) . . ?
C24 C23 C28 118.1(6) . . ?
C24 C23 C22 122.0(5) . . ?
C28 C23 C22 119.8(6) . . ?
C25 C24 C23 121.8(5) . . ?
C25 C24 H24 119.1 . . ?
C23 C24 H24 119.1 . . ?
C24 C25 C26 119.2(6) . . ?
C24 C25 H25 120.4 . . ?
C26 C25 H25 120.4 . . ?
C27 C26 C25 120.9(6) . . ?
C27 C26 O8 122.8(6) . . ?
C25 C26 O8 116.2(6) . . ?
C26 C27 C28 119.9(6) . . ?
C26 C27 H27 120.1 . . ?
C28 C27 H27 120.1 . . ?
C27 C28 C23 120.0(6) . . ?
C27 C28 H28 120.0 . . ?
C23 C28 H28 120.0 . . ?
N8 C29 N9 111.3(5) . . ?
N8 C29 H29 124.4 . . ?
N9 C29 H29 124.4 . . ?
C31 C30 N8 109.9(6) . . ?
C31 C30 H30 125.0 . . ?
N8 C30 H30 125.0 . . ?
C30 C31 N9 106.1(5) . . ?
C30 C31 H31 126.9 . . ?
N9 C31 H31 126.9 . . ?
C33 C32 C37 120.3(5) . . ?
C33 C32 N9 119.5(5) . . ?
C37 C32 N9 120.2(5) . . ?
C32 C33 C34 120.5(5) . . ?
C32 C33 H33 119.8 . . ?
C34 C33 H33 119.8 . . ?
C33 C34 C35 119.7(5) . . ?
C33 C34 H34 120.1 . . ?
C35 C34 H34 120.1 . . ?
C34 C35 C36 119.4(5) . . ?
C34 C35 N14 118.7(5) . 1_455 ?
C36 C35 N14 121.9(5) . 1_455 ?
C37 C36 C35 120.2(5) . . ?
C37 C36 H36 119.9 . . ?
C35 C36 H36 119.9 . . ?
C36 C37 C32 119.7(5) . . ?
C36 C37 H37 120.1 . . ?
C32 C37 H37 120.1 . . ?
C39 C38 N12 111.1(6) . . ?
C39 C38 H38 124.4 . . ?
N12 C38 H38 124.4 . . ?
C38 C39 N13 106.0(6) . . ?
C38 C39 H39 127.0 . . ?
N13 C39 H39 127.0 . . ?
N12 C40 N13 112.3(6) . . ?
N12 C40 H40 123.9 . . ?
N13 C40 H40 123.9 . . ?
C42 C41 C46 119.3(5) . . ?
C42 C41 N13 120.3(5) . . ?
C46 C41 N13 120.3(5) . . ?
C41 C42 C43 119.2(6) . . ?
C41 C42 H42 120.4 . . ?
C43 C42 H42 120.4 . . ?
C42 C43 C44 121.2(6) . . ?
C42 C43 H43 119.4 . . ?
C44 C43 H43 119.4 . . ?
C45 C44 C43 118.7(5) . . ?
C45 C44 N14 121.6(5) . 4_566 ?
C43 C44 N14 119.7(5) . 4_566 ?
C46 C45 C44 120.7(6) . . ?
C46 C45 H45 119.6 . . ?
C44 C45 H45 119.6 . . ?
C45 C46 C41 120.8(6) . . ?
C45 C46 H46 119.6 . . ?
C41 C46 H46 119.6 . . ?
N10 C47 N11 111.5(5) . . ?
N10 C47 H47 124.3 . . ?
N11 C47 H47 124.3 . . ?
C49 C48 N10 109.8(5) . . ?
C49 C48 H48 125.1 . . ?
N10 C48 H48 125.1 . . ?
C48 C49 N11 105.8(5) . . ?
C48 C49 H49 127.1 . . ?
N11 C49 H49 127.1 . . ?
C51 C50 C55 119.9(5) . . ?
C51 C50 N11 119.4(5) . . ?
C55 C50 N11 120.7(5) . . ?
C50 C51 C52 119.6(6) . . ?
C50 C51 H51 120.2 . . ?
C52 C51 H51 120.2 . . ?
C51 C52 C53 120.9(6) . . ?
C51 C52 H52 119.6 . . ?
C53 C52 H52 119.6 . . ?
C54 C53 C52 119.3(5) . . ?
C54 C53 N14 120.6(5) . . ?
C52 C53 N14 120.0(5) . . ?
C53 C54 C55 120.7(5) . . ?
C53 C54 H54 119.7 . . ?
C55 C54 H54 119.7 . . ?
C50 C55 C54 119.5(5) . . ?
C50 C55 H55 120.2 . . ?
C54 C55 H55 120.2 . . ?
N4 C56 C57 111.6(6) . . ?
N4 C56 H56 124.2 . . ?
C57 C56 H56 124.2 . . ?
C56 C57 N5 103.8(6) . . ?
C56 C57 H57 128.1 . . ?
N5 C57 H57 128.1 . . ?
N4 C58 N5 112.9(5) . . ?
N4 C58 H58 123.6 . . ?
N5 C58 H58 123.6 . . ?
C60 C59 C64 120.4(6) . . ?
C60 C59 N5 120.2(5) . . ?
C64 C59 N5 119.4(5) . . ?
C59 C60 C61 120.1(6) . . ?
C59 C60 H60 119.9 . . ?
C61 C60 H60 119.9 . . ?
C62 C61 C60 119.2(6) . . ?
C62 C61 H61 120.4 . . ?
C60 C61 H61 120.4 . . ?
C63 C62 C61 119.8(5) . . ?
C63 C62 N3 121.0(5) . 4_676 ?
C61 C62 N3 119.2(5) . 4_676 ?
C64 C63 C62 119.8(6) . . ?
C64 C63 H63 120.1 . . ?
C62 C63 H63 120.1 . . ?
C63 C64 C59 120.6(6) . . ?
C63 C64 H64 119.7 . . ?
C59 C64 H64 119.7 . . ?
C66 C65 N6 111.1(5) . . ?
C66 C65 H65 124.5 . . ?
N6 C65 H65 124.5 . . ?
C65 C66 N7 106.1(5) . . ?
C65 C66 H66 127.0 . . ?
N7 C66 H66 127.0 . . ?
N6 C67 N7 111.6(5) . . ?
N6 C67 H67 124.2 . . ?
N7 C67 H67 124.2 . . ?
C69 C68 C73 121.7(5) . . ?
C69 C68 N7 119.5(5) . . ?
C73 C68 N7 118.8(5) . . ?
C68 C69 C70 118.5(5) . . ?
C68 C69 H69 120.7 . . ?
C70 C69 H69 120.7 . . ?
C69 C70 C71 120.4(5) . . ?
C69 C70 H70 119.8 . . ?
C71 C70 H70 119.8 . . ?
C72 C71 C70 119.6(5) . . ?
C72 C71 N3 118.4(5) . 1_655 ?
C70 C71 N3 121.8(5) . 1_655 ?
C73 C72 C71 120.4(5) . . ?
C73 C72 H72 119.8 . . ?
C71 C72 H72 119.8 . . ?
C72 C73 C68 119.4(5) . . ?
C72 C73 H73 120.3 . . ?
C68 C73 H73 120.3 . . ?
N1 C74 N2 111.5(5) . . ?
N1 C74 H74 124.2 . . ?
N2 C74 H74 124.2 . . ?
C76 C75 N2 106.3(6) . . ?
C76 C75 H75 126.9 . . ?
N2 C75 H75 126.9 . . ?
C75 C76 N1 110.2(6) . . ?
C75 C76 H76 124.9 . . ?
N1 C76 H76 124.9 . . ?
C78 C77 C82 121.0(5) . . ?
C78 C77 N2 118.2(5) . . ?
C82 C77 N2 120.7(5) . . ?
C77 C78 C79 119.7(6) . . ?
C77 C78 H78 120.2 . . ?
C79 C78 H78 120.2 . . ?
C80 C79 C78 120.2(6) . . ?
C80 C79 H79 119.9 . . ?
C78 C79 H79 119.9 . . ?
C79 C80 C81 119.7(5) . . ?
C79 C80 N3 119.0(5) . . ?
C81 C80 N3 121.2(5) . . ?
C80 C81 C82 120.6(6) . . ?
C80 C81 H81 119.7 . . ?
C82 C81 H81 119.7 . . ?
C81 C82 C77 118.8(6) . . ?
C81 C82 H82 120.6 . . ?
C77 C82 H82 120.6 . . ?
O6 Cd1 N12 126.13(17) . . ?
O6 Cd1 O5 92.22(16) . . ?
N12 Cd1 O5 138.68(16) . . ?
O6 Cd1 N10 108.18(16) . . ?
N12 Cd1 N10 85.76(16) . . ?
O5 Cd1 N10 97.15(15) . . ?
O6 Cd1 N8 84.17(17) . . ?
N12 Cd1 N8 84.28(16) . . ?
O5 Cd1 N8 85.20(15) . . ?
N10 Cd1 N8 167.26(16) . . ?
O6 Cd1 O4 145.08(14) . . ?
N12 Cd1 O4 86.93(15) . . ?
O5 Cd1 O4 53.02(13) . . ?
N10 Cd1 O4 82.53(14) . . ?
N8 Cd1 O4 89.01(14) . . ?
O2 Cd2 N6 88.95(16) . . ?
O2 Cd2 N4 127.69(16) . . ?
N6 Cd2 N4 89.93(16) . . ?
O2 Cd2 N1 93.63(16) . . ?
N6 Cd2 N1 175.67(17) . . ?
N4 Cd2 N1 85.74(16) . . ?
O2 Cd2 O9 135.8(2) . . ?
N6 Cd2 O9 96.46(17) . . ?
N4 Cd2 O9 96.3(2) . . ?
N1 Cd2 O9 84.12(18) . . ?
C74 N1 C76 105.8(5) . . ?
C74 N1 Cd2 130.6(4) . . ?
C76 N1 Cd2 123.5(4) . . ?
C74 N2 C75 106.2(5) . . ?
C74 N2 C77 128.5(5) . . ?
C75 N2 C77 125.2(5) . . ?
C62 N3 C71 121.3(4) 4_575 1_455 ?
C62 N3 C80 120.3(4) 4_575 . ?
C71 N3 C80 117.5(4) 1_455 . ?
C58 N4 C56 104.6(5) . . ?
C58 N4 Cd2 128.8(4) . . ?
C56 N4 Cd2 126.5(4) . . ?
C58 N5 C57 107.1(5) . . ?
C58 N5 C59 127.5(5) . . ?
C57 N5 C59 125.4(5) . . ?
C67 N6 C65 105.3(5) . . ?
C67 N6 Cd2 124.3(4) . . ?
C65 N6 Cd2 129.9(4) . . ?
C67 N7 C66 106.0(5) . . ?
C67 N7 C68 126.0(5) . . ?
C66 N7 C68 127.8(4) . . ?
C29 N8 C30 106.1(5) . . ?
C29 N8 Cd1 128.2(4) . . ?
C30 N8 Cd1 124.7(4) . . ?
C29 N9 C31 106.6(5) . . ?
C29 N9 C32 128.3(5) . . ?
C31 N9 C32 125.0(5) . . ?
C47 N10 C48 106.3(5) . . ?
C47 N10 Cd1 126.5(4) . . ?
C48 N10 Cd1 126.2(4) . . ?
C47 N11 C49 106.6(5) . . ?
C47 N11 C50 126.8(5) . . ?
C49 N11 C50 126.6(4) . . ?
C40 N12 C38 104.8(5) . . ?
C40 N12 Cd1 133.6(4) . . ?
C38 N12 Cd1 121.6(4) . . ?
C40 N13 C39 105.7(5) . . ?
C40 N13 C41 127.0(5) . . ?
C39 N13 C41 126.7(5) . . ?
C44 N14 C35 121.5(4) 4_665 1_655 ?
C44 N14 C53 119.7(4) 4_665 . ?
C35 N14 C53 118.5(4) 1_655 . ?
C1 O2 Cd2 106.8(4) . . ?
C8 O3 C5 119.8(5) . . ?
C14 O4 Cd1 85.7(3) . . ?
C14 O5 Cd1 97.7(3) . . ?
C22 O6 Cd1 110.1(4) . . ?
C19 O8 C26 118.5(5) 1_546 . ?
C15 O9 Cd2 100.7(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
O2 C1 C2 C3 12.9(8) . . . . ?
O1 C1 C2 C3 -166.8(6) . . . . ?
O2 C1 C2 C7 -166.5(6) . . . . ?
O1 C1 C2 C7 13.7(9) . . . . ?
C7 C2 C3 C4 -1.7(9) . . . . ?
C1 C2 C3 C4 178.9(5) . . . . ?
C2 C3 C4 C5 0.7(9) . . . . ?
C3 C4 C5 C6 1.0(9) . . . . ?
C3 C4 C5 O3 177.2(5) . . . . ?
C4 C5 C6 C7 -1.8(10) . . . . ?
O3 C5 C6 C7 -177.7(6) . . . . ?
C5 C6 C7 C2 0.8(10) . . . . ?
C3 C2 C7 C6 0.9(9) . . . . ?
C1 C2 C7 C6 -179.7(6) . . . . ?
C13 C8 C9 C10 0.5(10) . . . . ?
O3 C8 C9 C10 -180.0(6) . . . . ?
C8 C9 C10 C11 -0.7(10) . . . . ?
C9 C10 C11 C12 1.4(9) . . . . ?
C9 C10 C11 C14 178.0(6) . . . . ?
C10 C11 C12 C13 -2.0(9) . . . . ?
C14 C11 C12 C13 -178.7(5) . . . . ?
C11 C12 C13 C8 1.9(9) . . . . ?
C9 C8 C13 C12 -1.2(10) . . . . ?
O3 C8 C13 C12 179.4(6) . . . . ?
C10 C11 C14 O4 -157.0(6) . . . . ?
C12 C11 C14 O4 19.7(8) . . . . ?
C10 C11 C14 O5 21.7(8) . . . . ?
C12 C11 C14 O5 -161.6(5) . . . . ?
O9 C15 C16 C17 178.8(7) . . . . ?
O10 C15 C16 C17 9.8(10) . . . . ?
O9 C15 C16 C21 -2.6(10) . . . . ?
O10 C15 C16 C21 -171.6(7) . . . . ?
C21 C16 C17 C18 1.8(10) . . . . ?
C15 C16 C17 C18 -179.6(6) . . . . ?
C16 C17 C18 C19 -0.7(10) . . . . ?
C17 C18 C19 O8 179.9(6) . . . 1_564 ?
C17 C18 C19 C20 -1.4(10) . . . . ?
O8 C19 C20 C21 -178.9(6) 1_564 . . . ?
C18 C19 C20 C21 2.5(11) . . . . ?
C17 C16 C21 C20 -0.7(10) . . . . ?
C15 C16 C21 C20 -179.4(6) . . . . ?
C19 C20 C21 C16 -1.4(10) . . . . ?
O6 C22 C23 C24 -10.1(9) . . . . ?
O7 C22 C23 C24 169.0(6) . . . . ?
O6 C22 C23 C28 172.8(6) . . . . ?
O7 C22 C23 C28 -8.0(9) . . . . ?
C28 C23 C24 C25 1.3(9) . . . . ?
C22 C23 C24 C25 -175.9(5) . . . . ?
C23 C24 C25 C26 -1.4(9) . . . . ?
C24 C25 C26 C27 -0.7(9) . . . . ?
C24 C25 C26 O8 -178.0(5) . . . . ?
C25 C26 C27 C28 2.8(10) . . . . ?
O8 C26 C27 C28 180.0(6) . . . . ?
C26 C27 C28 C23 -2.9(10) . . . . ?
C24 C23 C28 C27 0.8(9) . . . . ?
C22 C23 C28 C27 178.0(6) . . . . ?
N8 C30 C31 N9 -0.4(7) . . . . ?
C37 C32 C33 C34 -3.2(9) . . . . ?
N9 C32 C33 C34 177.9(5) . . . . ?
C32 C33 C34 C35 -0.6(9) . . . . ?
C33 C34 C35 C36 3.8(9) . . . . ?
C33 C34 C35 N14 -175.6(5) . . . 1_455 ?
C34 C35 C36 C37 -3.3(9) . . . . ?
N14 C35 C36 C37 176.0(6) 1_455 . . . ?
C35 C36 C37 C32 -0.4(9) . . . . ?
C33 C32 C37 C36 3.7(9) . . . . ?
N9 C32 C37 C36 -177.4(5) . . . . ?
N12 C38 C39 N13 0.4(7) . . . . ?
C46 C41 C42 C43 -3.1(9) . . . . ?
N13 C41 C42 C43 173.2(5) . . . . ?
C41 C42 C43 C44 0.9(9) . . . . ?
C42 C43 C44 C45 1.8(9) . . . . ?
C42 C43 C44 N14 -176.9(6) . . . 4_566 ?
C43 C44 C45 C46 -2.2(9) . . . . ?
N14 C44 C45 C46 176.5(6) 4_566 . . . ?
C44 C45 C46 C41 -0.1(10) . . . . ?
C42 C41 C46 C45 2.8(9) . . . . ?
N13 C41 C46 C45 -173.6(5) . . . . ?
N10 C48 C49 N11 -0.6(7) . . . . ?
C55 C50 C51 C52 -1.7(9) . . . . ?
N11 C50 C51 C52 176.4(5) . . . . ?
C50 C51 C52 C53 -0.3(9) . . . . ?
C51 C52 C53 C54 2.6(9) . . . . ?
C51 C52 C53 N14 -174.5(5) . . . . ?
C52 C53 C54 C55 -2.9(8) . . . . ?
N14 C53 C54 C55 174.1(5) . . . . ?
C51 C50 C55 C54 1.3(8) . . . . ?
N11 C50 C55 C54 -176.7(5) . . . . ?
C53 C54 C55 C50 1.0(9) . . . . ?
N4 C56 C57 N5 -0.8(8) . . . . ?
C64 C59 C60 C61 3.4(10) . . . . ?
N5 C59 C60 C61 -178.5(6) . . . . ?
C59 C60 C61 C62 -3.3(10) . . . . ?
C60 C61 C62 C63 0.4(10) . . . . ?
C60 C61 C62 N3 -179.7(6) . . . 4_676 ?
C61 C62 C63 C64 2.4(9) . . . . ?
N3 C62 C63 C64 -177.5(6) 4_676 . . . ?
C62 C63 C64 C59 -2.4(10) . . . . ?
C60 C59 C64 C63 -0.5(10) . . . . ?
N5 C59 C64 C63 -178.7(6) . . . . ?
N6 C65 C66 N7 0.1(7) . . . . ?
C73 C68 C69 C70 0.7(8) . . . . ?
N7 C68 C69 C70 -178.3(5) . . . . ?
C68 C69 C70 C71 0.0(8) . . . . ?
C69 C70 C71 C72 -0.9(8) . . . . ?
C69 C70 C71 N3 -176.1(5) . . . 1_655 ?
C70 C71 C72 C73 1.2(8) . . . . ?
N3 C71 C72 C73 176.6(5) 1_655 . . . ?
C71 C72 C73 C68 -0.6(8) . . . . ?
C69 C68 C73 C72 -0.4(8) . . . . ?
N7 C68 C73 C72 178.6(5) . . . . ?
N2 C75 C76 N1 -1.2(8) . . . . ?
C82 C77 C78 C79 -0.3(9) . . . . ?
N2 C77 C78 C79 -176.4(5) . . . . ?
C77 C78 C79 C80 0.9(9) . . . . ?
C78 C79 C80 C81 -1.5(9) . . . . ?
C78 C79 C80 N3 175.3(5) . . . . ?
C79 C80 C81 C82 1.6(9) . . . . ?
N3 C80 C81 C82 -175.1(5) . . . . ?
C80 C81 C82 C77 -1.0(9) . . . . ?
C78 C77 C82 C81 0.4(9) . . . . ?
N2 C77 C82 C81 176.3(5) . . . . ?
N2 C74 N1 C76 -0.1(7) . . . . ?
N2 C74 N1 Cd2 -176.9(4) . . . . ?
C75 C76 N1 C74 0.8(7) . . . . ?
C75 C76 N1 Cd2 178.0(4) . . . . ?
N1 C74 N2 C75 -0.7(7) . . . . ?
N1 C74 N2 C77 178.7(5) . . . . ?
C76 C75 N2 C74 1.2(7) . . . . ?
C76 C75 N2 C77 -178.3(5) . . . . ?
C78 C77 N2 C74 -142.6(6) . . . . ?
C82 C77 N2 C74 41.3(9) . . . . ?
C78 C77 N2 C75 36.7(8) . . . . ?
C82 C77 N2 C75 -139.4(6) . . . . ?
C79 C80 N3 C62 134.1(6) . . . 4_575 ?
C81 C80 N3 C62 -49.1(8) . . . 4_575 ?
C79 C80 N3 C71 -35.1(8) . . . 1_455 ?
C81 C80 N3 C71 141.6(6) . . . 1_455 ?
N5 C58 N4 C56 -1.3(7) . . . . ?
N5 C58 N4 Cd2 -178.0(3) . . . . ?
C57 C56 N4 C58 1.3(8) . . . . ?
C57 C56 N4 Cd2 178.1(4) . . . . ?
N4 C58 N5 C57 0.8(7) . . . . ?
N4 C58 N5 C59 -177.7(5) . . . . ?
C56 C57 N5 C58 0.0(7) . . . . ?
C56 C57 N5 C59 178.5(5) . . . . ?
C60 C59 N5 C58 -138.8(7) . . . . ?
C64 C59 N5 C58 39.3(9) . . . . ?
C60 C59 N5 C57 43.0(9) . . . . ?
C64 C59 N5 C57 -138.9(7) . . . . ?
N7 C67 N6 C65 -0.2(7) . . . . ?
N7 C67 N6 Cd2 -173.5(3) . . . . ?
C66 C65 N6 C67 0.1(7) . . . . ?
C66 C65 N6 Cd2 172.8(4) . . . . ?
N6 C67 N7 C66 0.3(7) . . . . ?
N6 C67 N7 C68 175.3(5) . . . . ?
C65 C66 N7 C67 -0.2(6) . . . . ?
C65 C66 N7 C68 -175.1(5) . . . . ?
C69 C68 N7 C67 46.3(8) . . . . ?
C73 C68 N7 C67 -132.7(6) . . . . ?
C69 C68 N7 C66 -139.8(6) . . . . ?
C73 C68 N7 C66 41.2(8) . . . . ?
N9 C29 N8 C30 1.0(7) . . . . ?
N9 C29 N8 Cd1 169.4(4) . . . . ?
C31 C30 N8 C29 -0.3(7) . . . . ?
C31 C30 N8 Cd1 -169.2(4) . . . . ?
N8 C29 N9 C31 -1.3(7) . . . . ?
N8 C29 N9 C32 -177.9(5) . . . . ?
C30 C31 N9 C29 1.0(7) . . . . ?
C30 C31 N9 C32 177.8(5) . . . . ?
C33 C32 N9 C29 143.7(6) . . . . ?
C37 C32 N9 C29 -35.2(9) . . . . ?
C33 C32 N9 C31 -32.3(9) . . . . ?
C37 C32 N9 C31 148.7(6) . . . . ?
N11 C47 N10 C48 0.4(7) . . . . ?
N11 C47 N10 Cd1 169.9(3) . . . . ?
C49 C48 N10 C47 0.2(7) . . . . ?
C49 C48 N10 Cd1 -169.4(4) . . . . ?
N10 C47 N11 C49 -0.7(7) . . . . ?
N10 C47 N11 C50 179.0(5) . . . . ?
C48 C49 N11 C47 0.8(7) . . . . ?
C48 C49 N11 C50 -178.9(5) . . . . ?
C51 C50 N11 C47 137.7(6) . . . . ?
C55 C50 N11 C47 -44.2(8) . . . . ?
C51 C50 N11 C49 -42.6(8) . . . . ?
C55 C50 N11 C49 135.4(6) . . . . ?
N13 C40 N12 C38 1.7(7) . . . . ?
N13 C40 N12 Cd1 -176.5(3) . . . . ?
C39 C38 N12 C40 -1.2(7) . . . . ?
C39 C38 N12 Cd1 177.2(4) . . . . ?
N12 C40 N13 C39 -1.5(7) . . . . ?
N12 C40 N13 C41 -172.9(5) . . . . ?
C38 C39 N13 C40 0.6(7) . . . . ?
C38 C39 N13 C41 172.1(5) . . . . ?
C42 C41 N13 C40 -24.4(9) . . . . ?
C46 C41 N13 C40 151.9(6) . . . . ?
C42 C41 N13 C39 165.9(6) . . . . ?
C46 C41 N13 C39 -17.7(9) . . . . ?
C54 C53 N14 C44 61.6(8) . . . 4_665 ?
C52 C53 N14 C44 -121.4(6) . . . 4_665 ?
C54 C53 N14 C35 -124.0(6) . . . 1_655 ?
C52 C53 N14 C35 53.0(8) . . . 1_655 ?
O1 C1 O2 Cd2 -0.7(7) . . . . ?
C2 C1 O2 Cd2 179.6(4) . . . . ?
C13 C8 O3 C5 -31.1(9) . . . . ?
C9 C8 O3 C5 149.4(6) . . . . ?
C4 C5 O3 C8 145.6(6) . . . . ?
C6 C5 O3 C8 -38.4(9) . . . . ?
O5 C14 O4 Cd1 -4.0(5) . . . . ?
C11 C14 O4 Cd1 174.6(5) . . . . ?
O4 C14 O5 Cd1 4.5(6) . . . . ?
C11 C14 O5 Cd1 -174.2(4) . . . . ?
O7 C22 O6 Cd1 -3.5(8) . . . . ?
C23 C22 O6 Cd1 175.7(4) . . . . ?
C27 C26 O8 C19 24.5(9) . . . 1_546 ?
C25 C26 O8 C19 -158.2(6) . . . 1_546 ?
O10 C15 O9 Cd2 -23.3(11) . . . . ?
C16 C15 O9 Cd2 169.2(5) . . . . ?

_refine_diff_density_max         0.755
_refine_diff_density_min         -0.530
_refine_diff_density_rms         0.083



