# Supplementary Information (SI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2025

####################################################################### 
# 
# 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. 
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#######################################################################

data_CP1
_database_code_depnum_ccdc_archive 'CCDC 2405226'
loop_
_audit_author_name
_audit_author_address
'Fei-Long Hu'
;Guangxi University for nationalities
China
;
_audit_update_record             
;
2024-11-25 deposited with the CCDC.	2025-03-20 downloaded from the CCDC.
;
_audit_creation_date             2024-11-23
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2019/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C96 H62 Cd3 Cl6 N6 O12'
_chemical_formula_sum            'C96 H62 Cd3 Cl6 N6 O12'
_chemical_formula_weight         2041.41
_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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   14.4964(11)
_cell_length_b                   16.5414(13)
_cell_length_c                   18.6341(13)
_cell_angle_alpha                87.128(6)
_cell_angle_beta                 77.188(6)
_cell_angle_gamma                85.054(7)
_cell_volume                     4338.6(6)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    3715
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.10
_cell_measurement_theta_min      2.11
_shelx_estimated_absorpt_T_max   0.891
_shelx_estimated_absorpt_T_min   0.859
_exptl_absorpt_coefficient_mu    0.980
_exptl_absorpt_correction_T_max  0.90
_exptl_absorpt_correction_T_min  0.86
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS; Bruker-2018'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.563
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2044
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0111
_diffrn_reflns_av_unetI/netI     0.0605
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            39131
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.000
_diffrn_reflns_theta_min         2.013
_diffrn_ambient_temperature      293.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_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                12141
_reflns_number_total             18674
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.5 (Bourhis et al., 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         1.738
_refine_diff_density_min         -0.801
_refine_diff_density_rms         0.101
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1108
_refine_ls_number_reflns         18674
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0735
_refine_ls_R_factor_gt           0.0468
_refine_ls_restrained_S_all      1.079
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.05P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1065
_refine_ls_wR_factor_ref         0.1098
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C4(H4), C5(H5), C6(H6), C7(H7), C9(H9), C11(H11), C13(H13),
 C16(H16), C18(H18), C19(H19), C20(H20), C21(H21), C22(H22), C23(H23), C24(H24),
  C26(H26), C27(H27), C28(H28), C29(H29), C31(H31), C32(H32), C33(H33),
 C34(H34), C36(H36), C38(H38), C40(H40), C43(H43), C45(H45), C46(H46), C47(H47),
  C48(H48), C49(H49), C50(H50), C51(H51), C53(H53), C54(H54), C56(H56),
 C57(H57), C58(H58), C60(H60), C63(H63), C65(H65), C66(H66), C67(H67), C70(H70),
  C72(H72), C73(H73), C74(H74), C77(H77), C79(H79), C80(H80), C81(H81),
 C84(H84), C86(H86), C87(H87), C88(H88), C91(H91), C93(H93), C95(H95)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_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
C1 C 0.9609(3) 0.2946(2) 0.5642(2) 0.0483(11) Uani 1 1 d . . . . .
H1 H 0.942069 0.314292 0.611517 0.058 Uiso 1 1 calc R U . . .
C2 C 1.0087(3) 0.2135(2) 0.5541(2) 0.0481(11) Uani 1 1 d . . . . .
H2 H 1.018608 0.180719 0.594095 0.058 Uiso 1 1 calc R U . . .
C3 C 1.0392(2) 0.1868(2) 0.4821(2) 0.0460(10) Uani 1 1 d . . . . .
C4 C 1.0199(3) 0.2364(2) 0.4248(2) 0.0463(10) Uani 1 1 d . . . . .
H4 H 1.037796 0.219759 0.376431 0.056 Uiso 1 1 calc R U . . .
C5 C 0.9731(3) 0.3112(2) 0.4416(2) 0.0482(11) Uani 1 1 d . . . . .
H5 H 0.960984 0.344353 0.402448 0.058 Uiso 1 1 calc R U . . .
C6 C 1.0847(3) 0.1022(2) 0.4682(2) 0.0462(10) Uani 1 1 d . . . . .
H6 H 1.098435 0.088111 0.419095 0.055 Uiso 1 1 calc R U . . .
C7 C 1.1068(3) 0.0484(2) 0.5108(2) 0.0476(11) Uani 1 1 d . . . . .
H7 H 1.095089 0.062196 0.559906 0.057 Uiso 1 1 calc R U . . .
C8 C 1.1504(3) -0.0371(2) 0.4943(2) 0.0472(11) Uani 1 1 d . . . . .
C9 C 1.1708(3) -0.0872(2) 0.5507(2) 0.0464(10) Uani 1 1 d . . . . .
H9 H 1.160736 -0.066981 0.597677 0.056 Uiso 1 1 calc R U . . .
C10 C 1.2058(3) -0.1666(2) 0.5393(2) 0.0436(10) Uani 1 1 d . . . . .
C11 C 1.2302(3) -0.1947(2) 0.4664(2) 0.0462(10) Uani 1 1 d . . . . .
H11 H 1.260058 -0.246240 0.456801 0.055 Uiso 1 1 calc R U . . .
C12 C 1.2084(2) -0.1434(2) 0.4086(2) 0.0447(10) Uani 1 1 d . . . . .
C13 C 1.1722(2) -0.0638(2) 0.4215(2) 0.0441(10) Uani 1 1 d . . . . .
H13 H 1.162419 -0.028825 0.382835 0.053 Uiso 1 1 calc R U . . .
C14 C 1.2199(2) -0.2204(2) 0.5980(2) 0.0444(10) Uani 1 1 d . . . . .
C15 C 1.2312(2) -0.2666(2) 0.6469(2) 0.0445(10) Uani 1 1 d . . . . .
C16 C 1.2460(2) -0.2914(2) 0.7743(2) 0.0449(10) Uani 1 1 d . . . . .
H16 H 1.239412 -0.235573 0.780087 0.054 Uiso 1 1 calc R U . . .
C17 C 1.2416(2) -0.3257(2) 0.7070(2) 0.0445(10) Uani 1 1 d . . . . .
C18 C 1.2529(3) -0.4057(2) 0.6951(2) 0.0482(11) Uani 1 1 d . . . . .
H18 H 1.252492 -0.425317 0.649240 0.058 Uiso 1 1 calc R U . . .
C19 C 1.2654(3) -0.4584(2) 0.7532(2) 0.0508(11) Uani 1 1 d . . . . .
H19 H 1.274817 -0.514244 0.747484 0.061 Uiso 1 1 calc R U . . .
C20 C 1.2632(3) -0.4213(2) 0.8264(2) 0.0490(11) Uani 1 1 d . . . . .
H20 H 1.264010 -0.453806 0.868407 0.059 Uiso 1 1 calc R U . . .
C21 C 1.2300(3) -0.1744(2) 0.3316(2) 0.0447(10) Uani 1 1 d . . . . .
H21 H 1.267679 -0.222888 0.322973 0.054 Uiso 1 1 calc R U . . .
C22 C 1.2014(3) -0.1404(2) 0.2781(2) 0.0454(10) Uani 1 1 d . . . . .
H22 H 1.163592 -0.092095 0.287356 0.055 Uiso 1 1 calc R U . . .
C23 C 1.2869(3) -0.2708(2) 0.1085(2) 0.0492(11) Uani 1 1 d . . . . .
H23 H 1.317925 -0.321515 0.096629 0.059 Uiso 1 1 calc R U . . .
C24 C 1.2755(3) -0.2435(2) 0.1827(2) 0.0493(11) Uani 1 1 d . . . . .
H24 H 1.302720 -0.273747 0.217176 0.059 Uiso 1 1 calc R U . . .
C25 C 1.2216(3) -0.1692(2) 0.2010(2) 0.0451(10) Uani 1 1 d . . . . .
C26 C 1.1859(3) -0.1265(2) 0.1518(2) 0.0487(11) Uani 1 1 d . . . . .
H26 H 1.154330 -0.075624 0.162034 0.058 Uiso 1 1 calc R U . . .
C27 C 1.1973(3) -0.1609(2) 0.0819(2) 0.0505(11) Uani 1 1 d . . . . .
H27 H 1.161873 -0.135780 0.049954 0.061 Uiso 1 1 calc R U . . .
C28 C 0.7866(3) 0.6226(2) 0.6241(2) 0.0473(11) Uani 1 1 d . . . . .
H28 H 0.803923 0.587217 0.660045 0.057 Uiso 1 1 calc R U . . .
C29 C 0.7464(3) 0.6963(2) 0.6446(2) 0.0470(11) Uani 1 1 d . . . . .
H29 H 0.734035 0.708981 0.694012 0.056 Uiso 1 1 calc R U . . .
C30 C 0.7223(2) 0.7559(2) 0.5922(2) 0.0424(10) Uani 1 1 d . . . . .
C31 C 0.7431(2) 0.7307(2) 0.5199(2) 0.0460(10) Uani 1 1 d . . . . .
H31 H 0.731623 0.766586 0.482193 0.055 Uiso 1 1 calc R U . . .
C32 C 0.7819(3) 0.6504(2) 0.5037(2) 0.0463(10) Uani 1 1 d . . . . .
H32 H 0.792670 0.634679 0.455112 0.056 Uiso 1 1 calc R U . . .
C33 C 0.6791(2) 0.8392(2) 0.6146(2) 0.0439(10) Uani 1 1 d . . . . .
H33 H 0.669362 0.852324 0.663794 0.053 Uiso 1 1 calc R U . . .
C34 C 0.6560(2) 0.8908(2) 0.5706(2) 0.0426(10) Uani 1 1 d . . . . .
H34 H 0.665511 0.877323 0.521475 0.051 Uiso 1 1 calc R U . . .
C35 C 0.6130(3) 0.9749(2) 0.5922(2) 0.0439(10) Uani 1 1 d . . . . .
C36 C 0.5900(3) 0.9985(2) 0.6671(2) 0.0425(10) Uani 1 1 d . . . . .
H36 H 0.599353 0.961658 0.704721 0.051 Uiso 1 1 calc R U . . .
C37 C 0.5530(3) 1.0785(2) 0.6828(2) 0.0427(10) Uani 1 1 d . . . . .
C38 C 0.5360(3) 1.1315(2) 0.6279(2) 0.0436(10) Uani 1 1 d . . . . .
H38 H 0.509984 1.183786 0.639852 0.052 Uiso 1 1 calc R U . . .
C39 C 0.5571(3) 1.1091(2) 0.5525(2) 0.0425(10) Uani 1 1 d . . . . .
C40 C 0.5931(2) 1.0302(2) 0.5375(2) 0.0420(10) Uani 1 1 d . . . . .
H40 H 0.604508 1.013350 0.489249 0.050 Uiso 1 1 calc R U . . .
C41 C 0.5400(3) 1.1649(2) 0.4966(2) 0.0439(10) Uani 1 1 d . . . . .
C42 C 0.5309(2) 1.2106(2) 0.4472(2) 0.0429(10) Uani 1 1 d . . . . .
C43 C 0.5246(3) 1.2246(2) 0.3163(2) 0.0431(10) Uani 1 1 d . . . . .
H43 H 0.540849 1.169204 0.311686 0.052 Uiso 1 1 calc R U . . .
C44 C 0.5175(3) 1.2588(2) 0.3844(2) 0.0433(10) Uani 1 1 d . . . . .
C45 C 0.4993(3) 1.3442(2) 0.3854(2) 0.0466(10) Uani 1 1 d . . . . .
H45 H 0.492576 1.370357 0.429489 0.056 Uiso 1 1 calc R U . . .
C46 C 0.4916(3) 1.3884(2) 0.3247(2) 0.0463(11) Uani 1 1 d . . . . .
H46 H 0.484184 1.444819 0.325005 0.056 Uiso 1 1 calc R U . . .
C47 C 0.4949(2) 1.3474(2) 0.2619(2) 0.0441(10) Uani 1 1 d . . . . .
H47 H 0.486738 1.377979 0.220153 0.053 Uiso 1 1 calc R U . . .
C48 C 0.5347(3) 1.1042(2) 0.7619(2) 0.0456(10) Uani 1 1 d . . . . .
H48 H 0.504350 1.155701 0.771174 0.055 Uiso 1 1 calc R U . . .
C49 C 0.5549(3) 1.0656(2) 0.8159(2) 0.0442(10) Uani 1 1 d . . . . .
H49 H 0.581194 1.012660 0.808132 0.053 Uiso 1 1 calc R U . . .
C50 C 0.5785(3) 1.0799(2) 1.0094(2) 0.0480(11) Uani 1 1 d . . . . .
H50 H 0.613481 1.052592 1.040625 0.058 Uiso 1 1 calc R U . . .
C51 C 0.5844(3) 1.0520(2) 0.9400(2) 0.0462(10) Uani 1 1 d . . . . .
H51 H 0.618391 1.002889 0.926088 0.055 Uiso 1 1 calc R U . . .
C52 C 0.5412(3) 1.0956(2) 0.8921(2) 0.0469(11) Uani 1 1 d . . . . .
C53 C 0.4885(3) 1.1652(2) 0.9143(2) 0.0471(11) Uani 1 1 d . . . . .
H53 H 0.458470 1.196692 0.882137 0.057 Uiso 1 1 calc R U . . .
C54 C 0.4802(3) 1.1886(2) 0.9870(2) 0.0474(11) Uani 1 1 d . . . . .
H54 H 0.443150 1.236206 1.001547 0.057 Uiso 1 1 calc R U . . .
C55 C 0.6071(3) 0.3916(2) 0.6550(2) 0.0508(12) Uani 1 1 d . . . . .
C56 C 0.5966(3) 0.4010(2) 0.7307(2) 0.0519(12) Uani 1 1 d . . . . .
H56 H 0.646778 0.417089 0.748798 0.062 Uiso 1 1 calc R U . . .
C57 C 0.5116(3) 0.3861(2) 0.7786(3) 0.0530(12) Uani 1 1 d . . . . .
H57 H 0.504775 0.392081 0.828886 0.064 Uiso 1 1 calc R U . . .
C58 C 0.4363(3) 0.3623(2) 0.7514(2) 0.0536(12) Uani 1 1 d . . . . .
H58 H 0.379251 0.352246 0.783511 0.064 Uiso 1 1 calc R U . . .
C59 C 0.4467(3) 0.3537(2) 0.6761(2) 0.0517(12) Uani 1 1 d . . . . .
C60 C 0.5327(3) 0.3688(2) 0.6291(2) 0.0486(11) Uani 1 1 d . . . . .
H60 H 0.539691 0.363272 0.578723 0.058 Uiso 1 1 calc R U . . .
C61 C 0.7036(3) 0.4124(2) 0.6112(3) 0.0472(11) Uani 1 1 d . . . . .
C62 C 0.9807(3) 0.5533(2) 0.3056(2) 0.0497(11) Uani 1 1 d . . . . .
C63 C 0.9078(3) 0.5975(2) 0.2805(2) 0.0500(11) Uani 1 1 d . . . . .
H63 H 0.846246 0.599165 0.308844 0.060 Uiso 1 1 calc R U . . .
C64 C 0.9269(3) 0.6393(2) 0.2128(2) 0.0538(12) Uani 1 1 d . . . . .
C65 C 1.0190(3) 0.6371(2) 0.1710(2) 0.0549(12) Uani 1 1 d . . . . .
H65 H 1.031968 0.665419 0.125932 0.066 Uiso 1 1 calc R U . . .
C66 C 1.0922(3) 0.5924(2) 0.1965(3) 0.0585(13) Uani 1 1 d . . . . .
H66 H 1.153910 0.590527 0.168352 0.070 Uiso 1 1 calc R U . . .
C67 C 1.0723(3) 0.5510(2) 0.2638(2) 0.0528(12) Uani 1 1 d . . . . .
H67 H 1.120908 0.521353 0.281089 0.063 Uiso 1 1 calc R U . . .
C68 C 0.9562(3) 0.5155(2) 0.3813(2) 0.0469(11) Uani 1 1 d . . . . .
C69 C 0.7382(3) 1.0378(2) 0.1795(2) 0.0499(11) Uani 1 1 d . . . . .
C70 C 0.7142(3) 0.9849(2) 0.2398(2) 0.0487(11) Uani 1 1 d . . . . .
H70 H 0.652471 0.987769 0.268003 0.058 Uiso 1 1 calc R U . . .
C71 C 0.7820(3) 0.9278(2) 0.2583(2) 0.0524(12) Uani 1 1 d . . . . .
C72 C 0.8741(3) 0.9246(2) 0.2169(2) 0.0542(12) Uani 1 1 d . . . . .
H72 H 0.919633 0.886670 0.229374 0.065 Uiso 1 1 calc R U . . .
C73 C 0.8989(3) 0.9779(2) 0.1566(2) 0.0533(12) Uani 1 1 d . . . . .
H73 H 0.960931 0.975811 0.129028 0.064 Uiso 1 1 calc R U . . .
C74 C 0.8305(3) 1.0340(2) 0.1381(2) 0.0518(11) Uani 1 1 d . . . . .
H74 H 0.846714 1.069364 0.097650 0.062 Uiso 1 1 calc R U . . .
C75 C 0.6594(3) 1.0989(2) 0.1673(2) 0.0478(11) Uani 1 1 d . . . . .
C76 C 0.2137(3) 1.2042(2) 0.1935(2) 0.0470(10) Uani 1 1 d . . . . .
C77 C 0.1697(3) 1.1348(2) 0.2215(2) 0.0490(11) Uani 1 1 d . . . . .
H77 H 0.205961 1.087047 0.228492 0.059 Uiso 1 1 calc R U . . .
C78 C 0.0708(3) 1.1367(2) 0.2392(2) 0.0487(11) Uani 1 1 d . . . . .
C79 C 0.0174(3) 1.2079(2) 0.2283(2) 0.0502(11) Uani 1 1 d . . . . .
H79 H -0.048470 1.209087 0.239832 0.060 Uiso 1 1 calc R U . . .
C80 C 0.0618(3) 1.2775(2) 0.2003(2) 0.0518(11) Uani 1 1 d . . . . .
H80 H 0.025544 1.325289 0.193551 0.062 Uiso 1 1 calc R U . . .
C81 C 0.1601(3) 1.2758(2) 0.1824(2) 0.0506(11) Uani 1 1 d . . . . .
H81 H 0.189914 1.322132 0.163121 0.061 Uiso 1 1 calc R U . . .
C82 C 0.3206(3) 1.2028(2) 0.1779(2) 0.0457(10) Uani 1 1 d . . . . .
C83 C 1.0461(3) 1.2757(2) -0.0032(2) 0.0527(12) Uani 1 1 d . . . . .
C84 C 1.0999(3) 1.2043(2) 0.0070(2) 0.0543(12) Uani 1 1 d . . . . .
H84 H 1.070235 1.158280 0.027409 0.065 Uiso 1 1 calc R U . . .
C85 C 1.1985(3) 1.2017(2) -0.0134(2) 0.0550(12) Uani 1 1 d . . . . .
C86 C 1.2431(3) 1.2700(2) -0.0439(2) 0.0561(12) Uani 1 1 d . . . . .
H86 H 1.308990 1.268134 -0.057072 0.067 Uiso 1 1 calc R U . . .
C87 C 1.1888(3) 1.3416(2) -0.0548(3) 0.0590(13) Uani 1 1 d . . . . .
H87 H 1.218563 1.387444 -0.075769 0.071 Uiso 1 1 calc R U . . .
C88 C 1.0901(3) 1.3447(2) -0.0343(2) 0.0556(12) Uani 1 1 d . . . . .
H88 H 1.053896 1.392407 -0.041425 0.067 Uiso 1 1 calc R U . . .
C89 C 0.9387(3) 1.2790(2) 0.0177(2) 0.0515(11) Uani 1 1 d . . . . .
C90 C 0.4758(3) 1.4098(2) 0.0323(2) 0.0554(12) Uani 1 1 d . . . . .
C91 C 0.4003(3) 1.4048(2) 0.0920(3) 0.0578(13) Uani 1 1 d . . . . .
H91 H 0.407687 1.372776 0.133116 0.069 Uiso 1 1 calc R U . . .
C92 C 0.3130(3) 1.4473(2) 0.0913(2) 0.0578(13) Uani 1 1 d . . . . .
C93 C 0.3018(3) 1.4935(2) 0.0293(2) 0.0579(13) Uani 1 1 d . . . . .
H93 H 0.243660 1.521616 0.028323 0.069 Uiso 1 1 calc R U . . .
C94 C 0.3766(3) 1.4983(2) -0.0314(3) 0.0587(13) Uani 1 1 d . . . . .
H94 H 0.368481 1.529240 -0.072855 0.070 Uiso 1 1 calc R U . . .
C95 C 0.4637(3) 1.4568(2) -0.0301(3) 0.0569(12) Uani 1 1 d . . . . .
H95 H 0.513954 1.460172 -0.070742 0.068 Uiso 1 1 calc R U . . .
C96 C 0.5710(3) 1.3702(2) 0.0405(2) 0.0508(11) Uani 1 1 d . . . . .
Cd1 Cd 0.86824(2) 0.46681(2) 0.52405(2) 0.04631(9) Uani 1 1 d . . . . .
Cd2 Cd 0.50552(2) 1.20023(2) 0.14995(2) 0.05196(10) Uani 1 1 d . . . . .
Cd3 Cd 0.74216(2) 1.28404(2) 0.05766(2) 0.04926(10) Uani 1 1 d . . . . .
Cl1 Cl 0.82099(7) 0.69679(6) 0.17763(6) 0.0542(3) Uani 1 1 d . . . . .
Cl2 Cl 0.34118(7) 0.31946(5) 0.63940(6) 0.0551(3) Uani 1 1 d . . . . .
Cl3 Cl 0.75787(7) 0.85780(5) 0.34640(6) 0.0540(3) Uani 1 1 d . . . . .
Cl4 Cl 0.01631(6) 1.03505(5) 0.27484(6) 0.0518(3) Uani 1 1 d . . . . .
Cl5 Cl 1.27364(7) 1.10325(6) 0.00643(6) 0.0556(3) Uani 1 1 d . . . . .
Cl6 Cl 0.20853(7) 1.43481(6) 0.17627(6) 0.0562(3) Uani 1 1 d . . . . .
N1 N 0.9437(2) 0.34050(17) 0.50874(19) 0.0459(9) Uani 1 1 d . . . . .
N2 N 1.2600(2) -0.34247(17) 0.82867(18) 0.0458(9) Uani 1 1 d . . . . .
N3 N 1.2553(2) -0.22700(18) 0.05761(19) 0.0491(9) Uani 1 1 d . . . . .
N4 N 0.8038(2) 0.59598(17) 0.55334(18) 0.0466(9) Uani 1 1 d . . . . .
N5 N 0.5086(2) 1.26926(17) 0.25620(18) 0.0440(8) Uani 1 1 d . . . . .
N6 N 0.5180(2) 1.15109(17) 1.03328(18) 0.0454(8) Uani 1 1 d . . . . .
O1 O 1.01471(18) 0.50355(14) 0.41868(15) 0.0479(7) Uani 1 1 d . . . . .
O2 O 0.86816(18) 0.50192(14) 0.40717(15) 0.0492(7) Uani 1 1 d . . . . .
O3 O 0.70635(17) 0.41918(14) 0.54230(16) 0.0484(7) Uani 1 1 d . . . . .
O4 O 0.7656(2) 0.42185(15) 0.64552(16) 0.0506(8) Uani 1 1 d . . . . .
O5 O 0.68309(17) 1.16548(15) 0.12304(15) 0.0496(7) Uani 1 1 d . . . . .
O6 O 0.58113(17) 1.08759(14) 0.19857(15) 0.0463(7) Uani 1 1 d . . . . .
O7 O 0.35803(18) 1.26156(14) 0.15095(15) 0.0484(7) Uani 1 1 d . . . . .
O8 O 0.36723(17) 1.14009(14) 0.19185(15) 0.0459(7) Uani 1 1 d . . . . .
O9 O 0.88888(19) 1.34539(15) 0.00829(16) 0.0545(8) Uani 1 1 d . . . . .
O10 O 0.90730(18) 1.21501(15) 0.03965(16) 0.0530(8) Uani 1 1 d . . . . .
O11 O 0.64369(19) 1.39289(15) 0.00553(16) 0.0549(8) Uani 1 1 d . . . . .
O12 O 0.55686(17) 1.31316(14) 0.08675(15) 0.0481(7) 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
C1 H1 0.9300 . ?
C1 C2 1.456(5) . ?
C1 N1 1.308(5) . ?
C2 H2 0.9300 . ?
C2 C3 1.397(6) . ?
C3 C4 1.376(5) . ?
C3 C6 1.503(5) . ?
C4 H4 0.9300 . ?
C4 C5 1.374(5) . ?
C5 H5 0.9300 . ?
C5 N1 1.331(5) . ?
C6 H6 0.9300 . ?
C6 C7 1.231(5) . ?
C7 H7 0.9300 . ?
C7 C8 1.516(5) . ?
C8 C9 1.374(5) . ?
C8 C13 1.407(6) . ?
C9 H9 0.9300 . ?
C9 C10 1.375(5) . ?
C10 C11 1.417(6) . ?
C10 C14 1.414(5) . ?
C11 H11 0.9300 . ?
C11 C12 1.411(5) . ?
C12 C13 1.387(5) . ?
C12 C21 1.507(6) . ?
C13 H13 0.9300 . ?
C14 C15 1.191(5) . ?
C15 C17 1.473(5) . ?
C16 H16 0.9300 . ?
C16 C17 1.419(6) . ?
C16 N2 1.324(5) . ?
C17 C18 1.344(5) . ?
C18 H18 0.9300 . ?
C18 C19 1.390(5) . ?
C19 H19 0.9300 . ?
C19 C20 1.515(6) . ?
C20 H20 0.9300 . ?
C20 N2 1.303(5) . ?
C21 H21 0.9300 . ?
C21 C22 1.252(6) . ?
C22 H22 0.9300 . ?
C22 C25 1.495(6) . ?
C23 H23 0.9300 . ?
C23 C24 1.447(6) . ?
C23 N3 1.304(5) . ?
C24 H24 0.9300 . ?
C24 C25 1.412(5) . ?
C25 C26 1.300(5) . ?
C26 H26 0.9300 . ?
C26 C27 1.418(6) . ?
C27 H27 0.9300 . ?
C27 N3 1.353(4) . ?
C28 H28 0.9300 . ?
C28 C29 1.341(5) . ?
C28 N4 1.373(5) . ?
C29 H29 0.9300 . ?
C29 C30 1.428(5) . ?
C30 C31 1.392(6) . ?
C30 C33 1.503(5) . ?
C31 H31 0.9300 . ?
C31 C32 1.418(5) . ?
C32 H32 0.9300 . ?
C32 N4 1.328(5) . ?
C33 H33 0.9300 . ?
C33 C34 1.232(5) . ?
C34 H34 0.9300 . ?
C34 C35 1.510(5) . ?
C35 C36 1.428(6) . ?
C35 C40 1.397(5) . ?
C36 H36 0.9300 . ?
C36 C37 1.404(5) . ?
C37 C38 1.364(5) . ?
C37 C48 1.513(6) . ?
C38 H38 0.9300 . ?
C38 C39 1.432(6) . ?
C39 C40 1.381(5) . ?
C39 C41 1.407(5) . ?
C40 H40 0.9300 . ?
C41 C42 1.183(5) . ?
C42 C44 1.423(5) . ?
C43 H43 0.9300 . ?
C43 C44 1.395(6) . ?
C43 N5 1.362(5) . ?
C44 C45 1.416(5) . ?
C45 H45 0.9300 . ?
C45 C46 1.336(5) . ?
C46 H46 0.9300 . ?
C46 C47 1.371(6) . ?
C47 H47 0.9300 . ?
C47 N5 1.297(5) . ?
C48 H48 0.9300 . ?
C48 C49 1.241(5) . ?
C49 H49 0.9300 . ?
C49 C52 1.493(6) . ?
C50 H50 0.9300 . ?
C50 C51 1.377(6) . ?
C50 N6 1.434(4) . ?
C51 H51 0.9300 . ?
C51 C52 1.347(6) . ?
C52 C53 1.355(5) . ?
C53 H53 0.9300 . ?
C53 C54 1.405(6) . ?
C54 H54 0.9300 . ?
C54 N6 1.235(5) . ?
C55 C56 1.399(6) . ?
C55 C60 1.363(6) . ?
C55 C61 1.513(5) . ?
C56 H56 0.9300 . ?
C56 C57 1.385(5) . ?
C57 H57 0.9300 . ?
C57 C58 1.394(7) . ?
C58 H58 0.9300 . ?
C58 C59 1.391(6) . ?
C59 C60 1.389(5) . ?
C59 Cl2 1.944(5) . ?
C60 H60 0.9300 . ?
C61 O3 1.275(5) . ?
C61 O4 1.237(5) . ?
C62 C63 1.385(5) . ?
C62 C67 1.381(5) . ?
C62 C68 1.496(5) . ?
C63 H63 0.9300 . ?
C63 C64 1.392(5) . ?
C64 C65 1.386(5) . ?
C64 Cl1 1.955(4) . ?
C65 H65 0.9300 . ?
C65 C66 1.397(6) . ?
C66 H66 0.9300 . ?
C66 C67 1.385(6) . ?
C67 H67 0.9300 . ?
C68 O1 1.209(5) . ?
C68 O2 1.295(4) . ?
C69 C70 1.389(5) . ?
C69 C74 1.387(5) . ?
C69 C75 1.506(5) . ?
C70 H70 0.9300 . ?
C70 C71 1.391(5) . ?
C71 C72 1.384(5) . ?
C71 Cl3 1.946(4) . ?
C72 H72 0.9300 . ?
C72 C73 1.395(5) . ?
C73 H73 0.9300 . ?
C73 C74 1.388(5) . ?
C74 H74 0.9300 . ?
C75 Cd2 2.741(3) . ?
C75 O5 1.364(4) . ?
C75 O6 1.181(4) . ?
C76 C77 1.384(5) . ?
C76 C81 1.391(5) . ?
C76 C82 1.511(5) . ?
C77 H77 0.9300 . ?
C77 C78 1.396(5) . ?
C78 C79 1.384(5) . ?
C78 Cl4 1.944(4) . ?
C79 H79 0.9300 . ?
C79 C80 1.390(5) . ?
C80 H80 0.9300 . ?
C80 C81 1.388(5) . ?
C81 H81 0.9300 . ?
C82 Cd2 2.612(4) . ?
C82 O7 1.188(4) . ?
C82 O8 1.238(4) . ?
C83 C84 1.388(5) . ?
C83 C88 1.392(5) . ?
C83 C89 1.516(5) . ?
C84 H84 0.9300 . ?
C84 C85 1.392(6) . ?
C85 C86 1.384(6) . ?
C85 Cl5 1.946(4) . ?
C86 H86 0.9300 . ?
C86 C87 1.398(5) . ?
C87 H87 0.9300 . ?
C87 C88 1.393(6) . ?
C88 H88 0.9300 . ?
C89 O9 1.288(4) . ?
C89 O10 1.205(5) . ?
C90 C91 1.381(5) . ?
C90 C95 1.403(6) . ?
C90 C96 1.512(5) . ?
C91 H91 0.9300 . ?
C91 C92 1.396(5) . ?
C92 C93 1.385(6) . ?
C92 Cl6 1.950(4) . ?
C93 H93 0.9300 . ?
C93 C94 1.386(5) . ?
C94 H94 0.9300 . ?
C94 C95 1.387(5) . ?
C94 O11 1.869(5) 2_685 ?
C95 H95 0.9300 . ?
C96 O11 1.189(4) . ?
C96 O12 1.244(4) . ?
Cd1 N1 2.274(3) . ?
Cd1 N4 2.298(3) . ?
Cd1 O1 2.293(3) 2_766 ?
Cd1 O1 2.643(2) . ?
Cd1 O2 2.226(3) . ?
Cd1 O3 2.486(3) . ?
Cd1 O4 2.534(2) . ?
Cd2 N5 2.345(4) . ?
Cd2 N6 2.323(4) 1_554 ?
Cd2 O5 2.532(2) . ?
Cd2 O6 2.327(2) . ?
Cd2 O7 2.283(2) . ?
Cd2 O8 2.278(3) . ?
Cd2 O12 2.250(2) . ?
Cd3 N2 2.365(4) 2_766 ?
Cd3 N3 2.381(4) 2_765 ?
Cd3 O5 2.377(2) . ?
Cd3 O9 2.411(3) . ?
Cd3 O10 2.521(2) . ?
Cd3 O11 2.494(2) . ?
Cd3 O12 2.627(2) . ?

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
C2 C1 H1 119.0 . . ?
N1 C1 H1 119.0 . . ?
N1 C1 C2 122.0(4) . . ?
C1 C2 H2 121.2 . . ?
C3 C2 C1 117.7(3) . . ?
C3 C2 H2 121.2 . . ?
C2 C3 C6 120.2(3) . . ?
C4 C3 C2 119.0(3) . . ?
C4 C3 C6 120.5(4) . . ?
C3 C4 H4 121.1 . . ?
C5 C4 C3 117.8(4) . . ?
C5 C4 H4 121.1 . . ?
C4 C5 H5 117.0 . . ?
N1 C5 C4 126.0(4) . . ?
N1 C5 H5 117.0 . . ?
C3 C6 H6 114.5 . . ?
C7 C6 C3 131.1(4) . . ?
C7 C6 H6 114.5 . . ?
C6 C7 H7 115.4 . . ?
C6 C7 C8 129.1(4) . . ?
C8 C7 H7 115.4 . . ?
C9 C8 C7 119.4(4) . . ?
C9 C8 C13 120.4(3) . . ?
C13 C8 C7 120.1(3) . . ?
C8 C9 H9 119.2 . . ?
C10 C9 C8 121.6(4) . . ?
C10 C9 H9 119.2 . . ?
C9 C10 C11 118.9(3) . . ?
C9 C10 C14 122.0(4) . . ?
C14 C10 C11 119.1(3) . . ?
C10 C11 H11 120.4 . . ?
C12 C11 C10 119.2(3) . . ?
C12 C11 H11 120.4 . . ?
C11 C12 C21 119.4(3) . . ?
C13 C12 C11 120.6(4) . . ?
C13 C12 C21 120.0(3) . . ?
C8 C13 H13 120.6 . . ?
C12 C13 C8 118.8(3) . . ?
C12 C13 H13 120.6 . . ?
C15 C14 C10 179.0(5) . . ?
C14 C15 C17 177.5(5) . . ?
C17 C16 H16 121.4 . . ?
N2 C16 H16 121.4 . . ?
N2 C16 C17 117.1(3) . . ?
C16 C17 C15 115.2(3) . . ?
C18 C17 C15 120.6(4) . . ?
C18 C17 C16 124.0(4) . . ?
C17 C18 H18 121.0 . . ?
C17 C18 C19 118.0(4) . . ?
C19 C18 H18 121.0 . . ?
C18 C19 H19 121.3 . . ?
C18 C19 C20 117.4(3) . . ?
C20 C19 H19 121.3 . . ?
C19 C20 H20 120.9 . . ?
N2 C20 C19 118.1(3) . . ?
N2 C20 H20 120.9 . . ?
C12 C21 H21 117.3 . . ?
C22 C21 C12 125.4(3) . . ?
C22 C21 H21 117.3 . . ?
C21 C22 H22 116.6 . . ?
C21 C22 C25 126.9(3) . . ?
C25 C22 H22 116.6 . . ?
C24 C23 H23 118.7 . . ?
N3 C23 H23 118.7 . . ?
N3 C23 C24 122.5(3) . . ?
C23 C24 H24 121.2 . . ?
C25 C24 C23 117.7(4) . . ?
C25 C24 H24 121.2 . . ?
C24 C25 C22 120.3(3) . . ?
C26 C25 C22 119.0(3) . . ?
C26 C25 C24 120.6(4) . . ?
C25 C26 H26 121.5 . . ?
C25 C26 C27 117.0(3) . . ?
C27 C26 H26 121.5 . . ?
C26 C27 H27 117.2 . . ?
N3 C27 C26 125.7(4) . . ?
N3 C27 H27 117.2 . . ?
C29 C28 H28 117.9 . . ?
C29 C28 N4 124.2(4) . . ?
N4 C28 H28 117.9 . . ?
C28 C29 H29 119.2 . . ?
C28 C29 C30 121.6(4) . . ?
C30 C29 H29 119.2 . . ?
C29 C30 C33 121.8(4) . . ?
C31 C30 C29 114.7(3) . . ?
C31 C30 C33 123.4(3) . . ?
C30 C31 H31 120.1 . . ?
C30 C31 C32 119.8(3) . . ?
C32 C31 H31 120.1 . . ?
C31 C32 H32 117.8 . . ?
N4 C32 C31 124.3(4) . . ?
N4 C32 H32 117.8 . . ?
C30 C33 H33 118.6 . . ?
C34 C33 C30 122.8(4) . . ?
C34 C33 H33 118.6 . . ?
C33 C34 H34 118.3 . . ?
C33 C34 C35 123.4(4) . . ?
C35 C34 H34 118.3 . . ?
C36 C35 C34 121.7(3) . . ?
C40 C35 C34 118.9(4) . . ?
C40 C35 C36 119.3(3) . . ?
C35 C36 H36 120.7 . . ?
C37 C36 C35 118.5(3) . . ?
C37 C36 H36 120.7 . . ?
C36 C37 C48 118.0(3) . . ?
C38 C37 C36 120.6(4) . . ?
C38 C37 C48 121.4(3) . . ?
C37 C38 H38 119.0 . . ?
C37 C38 C39 121.9(3) . . ?
C39 C38 H38 119.0 . . ?
C40 C39 C38 117.1(3) . . ?
C40 C39 C41 121.8(4) . . ?
C41 C39 C38 121.0(3) . . ?
C35 C40 H40 118.8 . . ?
C39 C40 C35 122.4(4) . . ?
C39 C40 H40 118.8 . . ?
C42 C41 C39 176.1(4) . . ?
C41 C42 C44 174.3(5) . . ?
C44 C43 H43 118.7 . . ?
N5 C43 H43 118.7 . . ?
N5 C43 C44 122.6(3) . . ?
C43 C44 C42 121.7(3) . . ?
C43 C44 C45 115.1(3) . . ?
C45 C44 C42 123.1(4) . . ?
C44 C45 H45 119.1 . . ?
C46 C45 C44 121.9(4) . . ?
C46 C45 H45 119.1 . . ?
C45 C46 H46 121.3 . . ?
C45 C46 C47 117.4(3) . . ?
C47 C46 H46 121.3 . . ?
C46 C47 H47 117.5 . . ?
N5 C47 C46 125.0(4) . . ?
N5 C47 H47 117.5 . . ?
C37 C48 H48 115.8 . . ?
C49 C48 C37 128.5(3) . . ?
C49 C48 H48 115.8 . . ?
C48 C49 H49 116.7 . . ?
C48 C49 C52 126.6(3) . . ?
C52 C49 H49 116.7 . . ?
C51 C50 H50 120.2 . . ?
C51 C50 N6 119.7(4) . . ?
N6 C50 H50 120.2 . . ?
C50 C51 H51 119.9 . . ?
C52 C51 C50 120.3(3) . . ?
C52 C51 H51 119.9 . . ?
C51 C52 C49 118.3(3) . . ?
C51 C52 C53 119.1(4) . . ?
C53 C52 C49 122.6(4) . . ?
C52 C53 H53 120.8 . . ?
C52 C53 C54 118.5(4) . . ?
C54 C53 H53 120.8 . . ?
C53 C54 H54 117.4 . . ?
N6 C54 C53 125.3(3) . . ?
N6 C54 H54 117.4 . . ?
C56 C55 C61 112.6(4) . . ?
C60 C55 C56 119.4(4) . . ?
C60 C55 C61 128.0(4) . . ?
C55 C56 H56 120.0 . . ?
C55 C56 C57 120.0(5) . . ?
C57 C56 H56 120.0 . . ?
C56 C57 H57 120.0 . . ?
C56 C57 C58 120.0(4) . . ?
C58 C57 H57 120.0 . . ?
C57 C58 H58 120.1 . . ?
C59 C58 C57 119.9(4) . . ?
C59 C58 H58 120.1 . . ?
C58 C59 Cl2 119.2(3) . . ?
C60 C59 C58 119.1(4) . . ?
C60 C59 Cl2 121.7(4) . . ?
C55 C60 H60 119.2 . . ?
C59 C60 C55 121.7(4) . . ?
C59 C60 H60 119.2 . . ?
O3 C61 C55 112.1(4) . . ?
O4 C61 C55 117.8(4) . . ?
O4 C61 O3 130.0(4) . . ?
C63 C62 C68 116.8(3) . . ?
C67 C62 C63 120.3(4) . . ?
C67 C62 C68 122.7(4) . . ?
C62 C63 H63 120.0 . . ?
C64 C63 C62 119.9(3) . . ?
C64 C63 H63 120.0 . . ?
C63 C64 C65 119.8(4) . . ?
C63 C64 Cl1 118.4(3) . . ?
C65 C64 Cl1 121.7(3) . . ?
C64 C65 H65 120.0 . . ?
C66 C65 C64 120.0(4) . . ?
C66 C65 H65 120.0 . . ?
C65 C66 H66 120.2 . . ?
C67 C66 C65 119.6(3) . . ?
C67 C66 H66 120.2 . . ?
C62 C67 H67 119.8 . . ?
C66 C67 C62 120.4(4) . . ?
C66 C67 H67 119.8 . . ?
O1 C68 C62 121.4(3) . . ?
O1 C68 O2 121.4(4) . . ?
O2 C68 C62 117.0(4) . . ?
C70 C69 C75 115.0(3) . . ?
C74 C69 C70 119.7(3) . . ?
C74 C69 C75 125.2(3) . . ?
C69 C70 H70 119.9 . . ?
C71 C70 C69 120.3(3) . . ?
C71 C70 H70 119.9 . . ?
C70 C71 C72 119.7(3) . . ?
C70 C71 Cl3 123.1(3) . . ?
C72 C71 Cl3 116.8(3) . . ?
C71 C72 H72 119.8 . . ?
C73 C72 C71 120.3(3) . . ?
C73 C72 H72 119.8 . . ?
C72 C73 H73 120.2 . . ?
C72 C73 C74 119.6(3) . . ?
C74 C73 H73 120.2 . . ?
C69 C74 H74 119.8 . . ?
C73 C74 C69 120.4(4) . . ?
C73 C74 H74 119.8 . . ?
C69 C75 Cd2 175.1(3) . . ?
O5 C75 C69 118.1(3) . . ?
O5 C75 Cd2 66.63(16) . . ?
O6 C75 C69 118.0(3) . . ?
O6 C75 Cd2 57.31(18) . . ?
O6 C75 O5 123.8(3) . . ?
C77 C76 C81 120.5(4) . . ?
C77 C76 C82 119.5(3) . . ?
C81 C76 C82 119.9(3) . . ?
C76 C77 H77 120.1 . . ?
C76 C77 C78 119.7(3) . . ?
C78 C77 H77 120.1 . . ?
C77 C78 Cl4 116.5(2) . . ?
C79 C78 C77 119.8(4) . . ?
C79 C78 Cl4 123.7(3) . . ?
C78 C79 H79 119.9 . . ?
C80 C79 C78 120.3(4) . . ?
C80 C79 H79 119.9 . . ?
C79 C80 H80 120.0 . . ?
C81 C80 C79 120.1(3) . . ?
C81 C80 H80 120.0 . . ?
C76 C81 H81 120.2 . . ?
C80 C81 C76 119.5(4) . . ?
C80 C81 H81 120.2 . . ?
C76 C82 Cd2 179.6(3) . . ?
O7 C82 C76 119.1(3) . . ?
O7 C82 Cd2 60.87(19) . . ?
O7 C82 O8 121.6(3) . . ?
O8 C82 C76 119.3(3) . . ?
O8 C82 Cd2 60.72(19) . . ?
C84 C83 C88 120.4(4) . . ?
C84 C83 C89 120.3(3) . . ?
C88 C83 C89 119.3(3) . . ?
C83 C84 H84 120.1 . . ?
C85 C84 C83 119.9(4) . . ?
C85 C84 H84 120.1 . . ?
C84 C85 Cl5 119.6(3) . . ?
C86 C85 C84 120.3(3) . . ?
C86 C85 Cl5 120.0(3) . . ?
C85 C86 H86 120.1 . . ?
C85 C86 C87 119.7(4) . . ?
C87 C86 H86 120.1 . . ?
C86 C87 H87 119.9 . . ?
C88 C87 C86 120.2(4) . . ?
C88 C87 H87 119.9 . . ?
C83 C88 H88 120.2 . . ?
C87 C88 C83 119.5(3) . . ?
C87 C88 H88 120.2 . . ?
O9 C89 C83 120.2(3) . . ?
O10 C89 C83 114.3(3) . . ?
O10 C89 O9 125.4(4) . . ?
C91 C90 C96 117.7(4) . . ?
C95 C90 C91 119.4(4) . . ?
C95 C90 C96 122.7(3) . . ?
C90 C91 H91 119.6 . . ?
C92 C91 C90 120.7(4) . . ?
C92 C91 H91 119.6 . . ?
C91 C92 C93 119.4(4) . . ?
C91 C92 Cl6 118.4(3) . . ?
C93 C92 Cl6 122.1(3) . . ?
C92 C93 H93 119.8 . . ?
C94 C93 C92 120.5(4) . . ?
C94 C93 H93 119.8 . . ?
C93 C94 H94 120.0 . . ?
C93 C94 C95 120.0(4) . . ?
C93 C94 O11 79.6(3) . 2_685 ?
C95 C94 H94 120.0 . . ?
C95 C94 O11 119.2(4) . 2_685 ?
O11 C94 H94 72.1 2_685 . ?
C90 C95 C94 120.0(4) . . ?
C90 C95 H95 120.0 . . ?
C94 C95 H95 120.0 . . ?
O11 C96 C90 122.1(3) . . ?
O11 C96 O12 129.8(4) . . ?
O12 C96 C90 108.1(3) . . ?
N1 Cd1 N4 171.45(13) . . ?
N1 Cd1 O1 81.64(9) . . ?
N1 Cd1 O1 86.69(11) . 2_766 ?
N1 Cd1 O3 94.70(10) . . ?
N1 Cd1 O4 91.04(9) . . ?
N4 Cd1 O1 98.95(9) . . ?
N4 Cd1 O3 90.14(10) . . ?
N4 Cd1 O4 86.10(9) . . ?
O1 Cd1 N4 85.32(11) 2_766 . ?
O1 Cd1 O1 73.39(11) 2_766 . ?
O1 Cd1 O3 145.20(9) 2_766 . ?
O1 Cd1 O4 91.29(10) 2_766 . ?
O2 Cd1 N1 99.63(11) . . ?
O2 Cd1 N4 87.31(10) . . ?
O2 Cd1 O1 52.46(9) . . ?
O2 Cd1 O1 123.25(10) . 2_766 ?
O2 Cd1 O3 90.87(10) . . ?
O2 Cd1 O4 144.12(10) . . ?
O3 Cd1 O1 141.27(10) . . ?
O3 Cd1 O4 53.95(10) . . ?
O4 Cd1 O1 163.29(10) . . ?
C82 Cd2 C75 139.78(11) . . ?
N5 Cd2 C75 91.11(12) . . ?
N5 Cd2 C82 94.13(12) . . ?
N5 Cd2 O5 92.34(10) . . ?
N6 Cd2 C75 90.12(12) 1_554 . ?
N6 Cd2 C82 91.67(12) 1_554 . ?
N6 Cd2 N5 169.47(11) 1_554 . ?
N6 Cd2 O5 83.59(10) 1_554 . ?
N6 Cd2 O6 97.32(10) 1_554 . ?
O5 Cd2 C75 29.64(9) . . ?
O5 Cd2 C82 167.86(10) . . ?
O6 Cd2 C75 25.30(9) . . ?
O6 Cd2 C82 115.03(10) . . ?
O6 Cd2 N5 88.18(10) . . ?
O6 Cd2 O5 54.90(8) . . ?
O7 Cd2 C75 166.73(10) . . ?
O7 Cd2 C82 27.03(10) . . ?
O7 Cd2 N5 89.41(10) . . ?
O7 Cd2 N6 91.79(10) . 1_554 ?
O7 Cd2 O5 163.55(9) . . ?
O7 Cd2 O6 141.53(9) . . ?
O8 Cd2 C75 111.55(10) . . ?
O8 Cd2 C82 28.28(10) . . ?
O8 Cd2 N5 98.70(10) . . ?
O8 Cd2 N6 90.56(11) . 1_554 ?
O8 Cd2 O5 140.19(8) . . ?
O8 Cd2 O6 87.18(9) . . ?
O8 Cd2 O7 55.31(8) . . ?
O12 Cd2 C75 108.92(10) . . ?
O12 Cd2 C82 111.20(10) . . ?
O12 Cd2 N5 86.22(10) . . ?
O12 Cd2 N6 83.49(10) . 1_554 ?
O12 Cd2 O5 79.45(8) . . ?
O12 Cd2 O6 133.71(9) . . ?
O12 Cd2 O7 84.35(9) . . ?
O12 Cd2 O8 139.08(9) . . ?
N2 Cd3 N3 179.20(10) 2_766 2_765 ?
N2 Cd3 O5 89.13(10) 2_766 . ?
N2 Cd3 O9 87.89(11) 2_766 . ?
N2 Cd3 O10 96.70(10) 2_766 . ?
N2 Cd3 O11 98.95(10) 2_766 . ?
N2 Cd3 O12 87.39(10) 2_766 . ?
N3 Cd3 O5 91.65(10) 2_765 . ?
N3 Cd3 O9 91.60(11) 2_765 . ?
N3 Cd3 O10 83.47(10) 2_765 . ?
N3 Cd3 O11 80.48(10) 2_765 . ?
N3 Cd3 O12 92.66(10) 2_765 . ?
O5 Cd3 O9 141.19(8) . . ?
O5 Cd3 O10 88.72(8) . . ?
O5 Cd3 O11 124.75(9) . . ?
O5 Cd3 O12 75.32(8) . . ?
O9 Cd3 O10 53.32(8) . . ?
O9 Cd3 O11 93.90(9) . . ?
O9 Cd3 O12 143.06(8) . . ?
O10 Cd3 O12 163.50(8) . . ?
O11 Cd3 O10 142.95(8) . . ?
O11 Cd3 O12 50.90(8) . . ?
C1 N1 C5 117.6(3) . . ?
C1 N1 Cd1 122.2(3) . . ?
C5 N1 Cd1 120.2(2) . . ?
C16 N2 Cd3 116.3(3) . 2_766 ?
C20 N2 C16 124.8(4) . . ?
C20 N2 Cd3 118.4(3) . 2_766 ?
C23 N3 C27 115.1(4) . . ?
C23 N3 Cd3 120.0(3) . 2_765 ?
C27 N3 Cd3 121.8(3) . 2_765 ?
C28 N4 Cd1 121.8(2) . . ?
C32 N4 C28 115.3(3) . . ?
C32 N4 Cd1 123.0(3) . . ?
C43 N5 Cd2 118.2(2) . . ?
C47 N5 C43 117.6(4) . . ?
C47 N5 Cd2 124.2(3) . . ?
C50 N6 Cd2 120.9(3) . 1_556 ?
C54 N6 C50 116.9(4) . . ?
C54 N6 Cd2 121.9(3) . 1_556 ?
C68 O1 Cd1 84.2(2) . . ?
C68 O1 Cd1 157.5(3) . 2_766 ?
Cd1 O1 Cd1 106.61(11) 2_766 . ?
C68 O2 Cd1 101.8(3) . . ?
C61 O3 Cd1 88.6(3) . . ?
C61 O4 Cd1 87.2(2) . . ?
C75 O5 Cd2 83.73(19) . . ?
C75 O5 Cd3 170.8(3) . . ?
Cd3 O5 Cd2 102.24(8) . . ?
C75 O6 Cd2 97.4(2) . . ?
C82 O7 Cd2 92.1(2) . . ?
C82 O8 Cd2 91.0(2) . . ?
C89 O9 Cd3 92.1(2) . . ?
C89 O10 Cd3 89.0(2) . . ?
C94 O11 Cd3 126.8(2) 2_685 . ?
C96 O11 C94 98.1(3) . 2_685 ?
C96 O11 Cd3 93.4(2) . . ?
C96 O12 Cd2 164.0(3) . . ?
C96 O12 Cd3 85.9(2) . . ?
Cd2 O12 Cd3 102.97(8) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C1 C2 C3 C4 -2.4(6) . . . . ?
C1 C2 C3 C6 -176.9(4) . . . . ?
C2 C1 N1 C5 -1.2(6) . . . . ?
C2 C1 N1 Cd1 179.6(3) . . . . ?
C2 C3 C4 C5 1.6(6) . . . . ?
C2 C3 C6 C7 -4.6(7) . . . . ?
C3 C4 C5 N1 -0.6(6) . . . . ?
C3 C6 C7 C8 178.2(4) . . . . ?
C4 C3 C6 C7 -179.1(5) . . . . ?
C4 C5 N1 C1 0.4(6) . . . . ?
C4 C5 N1 Cd1 179.6(3) . . . . ?
C6 C3 C4 C5 176.2(4) . . . . ?
C6 C7 C8 C9 179.0(4) . . . . ?
C6 C7 C8 C13 0.9(7) . . . . ?
C7 C8 C9 C10 176.6(4) . . . . ?
C7 C8 C13 C12 -177.4(3) . . . . ?
C8 C9 C10 C11 6.4(6) . . . . ?
C8 C9 C10 C14 -174.8(4) . . . . ?
C9 C8 C13 C12 4.4(6) . . . . ?
C9 C10 C11 C12 -6.7(6) . . . . ?
C10 C11 C12 C13 6.2(6) . . . . ?
C10 C11 C12 C21 -177.2(3) . . . . ?
C11 C12 C13 C8 -5.0(6) . . . . ?
C11 C12 C21 C22 168.4(4) . . . . ?
C12 C21 C22 C25 179.8(4) . . . . ?
C13 C8 C9 C10 -5.3(6) . . . . ?
C13 C12 C21 C22 -15.0(6) . . . . ?
C14 C10 C11 C12 174.4(4) . . . . ?
C15 C17 C18 C19 178.0(3) . . . . ?
C16 C17 C18 C19 3.1(6) . . . . ?
C17 C16 N2 C20 -5.1(5) . . . . ?
C17 C16 N2 Cd3 -176.5(2) . . . 2_766 ?
C17 C18 C19 C20 1.2(5) . . . . ?
C18 C19 C20 N2 -7.2(5) . . . . ?
C19 C20 N2 C16 9.3(5) . . . . ?
C19 C20 N2 Cd3 -179.4(2) . . . 2_766 ?
C21 C12 C13 C8 178.4(4) . . . . ?
C21 C22 C25 C24 2.3(6) . . . . ?
C21 C22 C25 C26 179.8(4) . . . . ?
C22 C25 C26 C27 -172.6(3) . . . . ?
C23 C24 C25 C22 175.7(4) . . . . ?
C23 C24 C25 C26 -1.7(6) . . . . ?
C24 C23 N3 C27 -10.9(6) . . . . ?
C24 C23 N3 Cd3 -171.4(3) . . . 2_765 ?
C24 C25 C26 C27 4.8(6) . . . . ?
C25 C26 C27 N3 -12.1(6) . . . . ?
C26 C27 N3 C23 14.9(6) . . . . ?
C26 C27 N3 Cd3 175.0(3) . . . 2_765 ?
C28 C29 C30 C31 0.4(6) . . . . ?
C28 C29 C30 C33 -178.7(4) . . . . ?
C29 C28 N4 C32 3.1(6) . . . . ?
C29 C28 N4 Cd1 -177.8(3) . . . . ?
C29 C30 C31 C32 2.3(5) . . . . ?
C29 C30 C33 C34 -178.5(4) . . . . ?
C30 C31 C32 N4 -2.5(6) . . . . ?
C30 C33 C34 C35 -179.7(3) . . . . ?
C31 C30 C33 C34 2.4(6) . . . . ?
C31 C32 N4 C28 -0.2(6) . . . . ?
C31 C32 N4 Cd1 -179.2(3) . . . . ?
C33 C30 C31 C32 -178.6(3) . . . . ?
C33 C34 C35 C36 -4.4(6) . . . . ?
C33 C34 C35 C40 177.2(4) . . . . ?
C34 C35 C36 C37 178.0(3) . . . . ?
C34 C35 C40 C39 -177.5(3) . . . . ?
C35 C36 C37 C38 2.4(6) . . . . ?
C35 C36 C37 C48 -176.2(3) . . . . ?
C36 C35 C40 C39 4.0(6) . . . . ?
C36 C37 C38 C39 -1.6(6) . . . . ?
C36 C37 C48 C49 6.2(6) . . . . ?
C37 C38 C39 C40 1.8(6) . . . . ?
C37 C38 C39 C41 -179.3(4) . . . . ?
C37 C48 C49 C52 175.6(4) . . . . ?
C38 C37 C48 C49 -172.5(4) . . . . ?
C38 C39 C40 C35 -3.1(6) . . . . ?
C40 C35 C36 C37 -3.6(6) . . . . ?
C41 C39 C40 C35 178.1(4) . . . . ?
C42 C44 C45 C46 176.7(4) . . . . ?
C43 C44 C45 C46 -1.3(5) . . . . ?
C44 C43 N5 C47 6.4(5) . . . . ?
C44 C43 N5 Cd2 -172.8(3) . . . . ?
C44 C45 C46 C47 4.7(6) . . . . ?
C45 C46 C47 N5 -2.8(6) . . . . ?
C46 C47 N5 C43 -2.7(5) . . . . ?
C46 C47 N5 Cd2 176.4(3) . . . . ?
C48 C37 C38 C39 177.0(4) . . . . ?
C48 C49 C52 C51 -166.7(4) . . . . ?
C48 C49 C52 C53 12.4(7) . . . . ?
C49 C52 C53 C54 -179.7(4) . . . . ?
C50 C51 C52 C49 176.1(4) . . . . ?
C50 C51 C52 C53 -3.0(6) . . . . ?
C51 C50 N6 C54 -6.4(5) . . . . ?
C51 C50 N6 Cd2 179.9(3) . . . 1_556 ?
C51 C52 C53 C54 -0.7(6) . . . . ?
C52 C53 C54 N6 0.7(6) . . . . ?
C53 C54 N6 C50 2.8(6) . . . . ?
C53 C54 N6 Cd2 176.5(3) . . . 1_556 ?
C55 C56 C57 C58 -0.3(5) . . . . ?
C55 C61 O3 Cd1 173.5(3) . . . . ?
C55 C61 O4 Cd1 -173.5(3) . . . . ?
C56 C55 C60 C59 -0.7(5) . . . . ?
C56 C55 C61 O3 -167.2(3) . . . . ?
C56 C55 C61 O4 11.3(4) . . . . ?
C56 C57 C58 C59 -0.2(5) . . . . ?
C57 C58 C59 C60 0.2(5) . . . . ?
C57 C58 C59 Cl2 179.4(3) . . . . ?
C58 C59 C60 C55 0.2(5) . . . . ?
C60 C55 C56 C57 0.7(5) . . . . ?
C60 C55 C61 O3 10.4(5) . . . . ?
C60 C55 C61 O4 -171.1(3) . . . . ?
C61 C55 C56 C57 178.5(3) . . . . ?
C61 C55 C60 C59 -178.1(3) . . . . ?
C62 C63 C64 C65 -0.5(7) . . . . ?
C62 C63 C64 Cl1 177.3(3) . . . . ?
C62 C68 O1 Cd1 50.9(8) . . . 2_766 ?
C62 C68 O1 Cd1 171.3(3) . . . . ?
C62 C68 O2 Cd1 -170.8(3) . . . . ?
C63 C62 C67 C66 -0.2(7) . . . . ?
C63 C62 C68 O1 -151.5(4) . . . . ?
C63 C62 C68 O2 23.4(6) . . . . ?
C63 C64 C65 C66 0.6(7) . . . . ?
C64 C65 C66 C67 -0.5(7) . . . . ?
C65 C66 C67 C62 0.3(7) . . . . ?
C67 C62 C63 C64 0.3(7) . . . . ?
C67 C62 C68 O1 23.3(6) . . . . ?
C67 C62 C68 O2 -161.8(4) . . . . ?
C68 C62 C63 C64 175.3(4) . . . . ?
C68 C62 C67 C66 -174.8(4) . . . . ?
C69 C70 C71 C72 1.0(7) . . . . ?
C69 C70 C71 Cl3 174.5(4) . . . . ?
C69 C75 O5 Cd2 178.6(4) . . . . ?
C69 C75 O6 Cd2 -178.2(4) . . . . ?
C70 C69 C74 C73 0.0(7) . . . . ?
C70 C69 C75 O5 162.5(4) . . . . ?
C70 C69 C75 O6 -15.2(6) . . . . ?
C70 C71 C72 C73 -0.4(7) . . . . ?
C71 C72 C73 C74 -0.3(7) . . . . ?
C72 C73 C74 C69 0.6(7) . . . . ?
C74 C69 C70 C71 -0.7(7) . . . . ?
C74 C69 C75 O5 -14.2(7) . . . . ?
C74 C69 C75 O6 168.2(5) . . . . ?
C75 C69 C70 C71 -177.6(4) . . . . ?
C75 C69 C74 C73 176.4(4) . . . . ?
C76 C77 C78 C79 0.2(7) . . . . ?
C76 C77 C78 Cl4 177.9(3) . . . . ?
C76 C82 O7 Cd2 -179.5(4) . . . . ?
C76 C82 O8 Cd2 179.5(4) . . . . ?
C77 C76 C81 C80 0.6(7) . . . . ?
C77 C76 C82 O7 176.8(4) . . . . ?
C77 C76 C82 O8 -1.4(6) . . . . ?
C77 C78 C79 C80 -0.4(7) . . . . ?
C78 C79 C80 C81 0.6(7) . . . . ?
C79 C80 C81 C76 -0.7(7) . . . . ?
C81 C76 C77 C78 -0.4(7) . . . . ?
C81 C76 C82 O7 -5.7(6) . . . . ?
C81 C76 C82 O8 176.0(4) . . . . ?
C82 C76 C77 C78 177.1(4) . . . . ?
C82 C76 C81 C80 -176.8(4) . . . . ?
C83 C84 C85 C86 -0.1(7) . . . . ?
C83 C84 C85 Cl5 176.4(4) . . . . ?
C83 C89 O9 Cd3 -179.4(4) . . . . ?
C83 C89 O10 Cd3 179.4(4) . . . . ?
C84 C83 C88 C87 -0.4(7) . . . . ?
C84 C83 C89 O9 179.9(4) . . . . ?
C84 C83 C89 O10 -3.3(7) . . . . ?
C84 C85 C86 C87 -0.5(8) . . . . ?
C85 C86 C87 C88 0.7(8) . . . . ?
C86 C87 C88 C83 -0.2(8) . . . . ?
C88 C83 C84 C85 0.6(7) . . . . ?
C88 C83 C89 O9 -1.5(7) . . . . ?
C88 C83 C89 O10 175.3(4) . . . . ?
C89 C83 C84 C85 179.1(4) . . . . ?
C89 C83 C88 C87 -179.0(4) . . . . ?
C90 C91 C92 C93 1.3(8) . . . . ?
C90 C91 C92 Cl6 178.2(4) . . . . ?
C90 C96 O11 C94 55.1(5) . . . 2_685 ?
C90 C96 O11 Cd3 -177.0(4) . . . . ?
C90 C96 O12 Cd2 52.5(9) . . . . ?
C90 C96 O12 Cd3 177.2(3) . . . . ?
C91 C90 C95 C94 0.5(7) . . . . ?
C91 C90 C96 O11 -153.6(5) . . . . ?
C91 C90 C96 O12 27.4(6) . . . . ?
C91 C92 C93 C94 -0.5(8) . . . . ?
C92 C93 C94 C95 -0.3(8) . . . . ?
C92 C93 C94 O11 -118.1(5) . . . 2_685 ?
C93 C94 C95 C90 0.3(7) . . . . ?
C95 C90 C91 C92 -1.3(8) . . . . ?
C95 C90 C96 O11 20.5(7) . . . . ?
C95 C90 C96 O12 -158.5(4) . . . . ?
C96 C90 C91 C92 173.0(4) . . . . ?
C96 C90 C95 C94 -173.5(4) . . . . ?
Cl1 C64 C65 C66 -177.2(4) . . . . ?
Cl2 C59 C60 C55 -179.0(3) . . . . ?
Cl3 C71 C72 C73 -174.4(4) . . . . ?
Cl4 C78 C79 C80 -177.9(3) . . . . ?
Cl5 C85 C86 C87 -177.0(4) . . . . ?
Cl6 C92 C93 C94 -177.3(4) . . . . ?
N1 C1 C2 C3 2.3(6) . . . . ?
N2 C16 C17 C15 -176.8(3) . . . . ?
N2 C16 C17 C18 -1.7(5) . . . . ?
N3 C23 C24 C25 5.0(6) . . . . ?
N4 C28 C29 C30 -3.3(6) . . . . ?
N5 C43 C44 C42 177.5(3) . . . . ?
N5 C43 C44 C45 -4.4(5) . . . . ?
N6 C50 C51 C52 6.5(6) . . . . ?
O1 C68 O2 Cd1 4.1(4) . . . . ?
O2 C68 O1 Cd1 -123.8(5) . . . 2_766 ?
O2 C68 O1 Cd1 -3.4(3) . . . . ?
O3 C61 O4 Cd1 4.7(4) . . . . ?
O4 C61 O3 Cd1 -4.8(4) . . . . ?
O5 C75 O6 Cd2 4.2(5) . . . . ?
O6 C75 O5 Cd2 -3.9(4) . . . . ?
O7 C82 O8 Cd2 1.3(4) . . . . ?
O8 C82 O7 Cd2 -1.3(4) . . . . ?
O9 C89 O10 Cd3 -3.9(5) . . . . ?
O10 C89 O9 Cd3 4.1(5) . . . . ?
O11 C94 C95 C90 95.1(5) 2_685 . . . ?
O11 C96 O12 Cd2 -126.4(7) . . . . ?
O11 C96 O12 Cd3 -1.7(5) . . . . ?
O12 C96 O11 C94 -126.2(5) . . . 2_685 ?
O12 C96 O11 Cd3 1.8(5) . . . . ?


_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_CP3
_database_code_depnum_ccdc_archive 'CCDC 2405228'
loop_
_audit_author_name
_audit_author_address
'Fei-Long Hu'
;Guangxi University for nationalities
China
;
_audit_update_record             
;
2024-11-25 deposited with the CCDC.	2025-03-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/1
_shelx_SHELXL_version_number     2019/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'2(C114 H104 Cd3 N6 O12), C10 H12 O2 [+ solvent]'
_chemical_formula_sum            'C238 H220 Cd6 N12 O26 [+ solvent]'
_chemical_formula_weight         4338.65

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                   17.803(3)
_cell_length_b                   21.233(5)
_cell_length_c                   30.75(3)
_cell_angle_alpha                82.149(12)
_cell_angle_beta                 87.549(14)
_cell_angle_gamma                88.691(8)
_cell_volume                     11503(13)
_cell_formula_units_Z            2
_cell_measurement_temperature    153(2)
_cell_measurement_reflns_used    4719
_cell_measurement_theta_min      2.01
_cell_measurement_theta_max      27.00

_exptl_crystal_description       block
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.253
_exptl_crystal_F_000             4456
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.180
_exptl_absorpt_coefficient_mu    0.609
_shelx_estimated_absorpt_T_min   0.878
_shelx_estimated_absorpt_T_max   0.898
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.88
_exptl_absorpt_correction_T_max  0.90
_exptl_absorpt_process_details   'SADABS; Bruker-2018'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      153(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            126910
_diffrn_reflns_av_unetI/netI     0.0230
_diffrn_reflns_av_R_equivalents  0.0196
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_theta_min         0.669
_diffrn_reflns_theta_max         27.483
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measured_fraction_theta_full 0.981
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_Laue_measured_fraction_full 0.981
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_point_group_measured_fraction_full 0.981
_reflns_number_total             51941
_reflns_number_gt                44745
_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-2019/1 (Sheldrick, 2019)'
_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)+(0.087P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         51941
_refine_ls_number_parameters     2529
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0508
_refine_ls_R_factor_gt           0.0422
_refine_ls_wR_factor_ref         0.1306
_refine_ls_wR_factor_gt          0.1256
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_restrained_S_all      1.079
_refine_ls_shift/su_max          0.003
_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 -0.00355(13) 0.46833(11) 0.30284(7) 0.0467(5) Uani 1 1 d . . . . .
H1 H -0.014014 0.429261 0.292715 0.056 Uiso 1 1 calc R U . . .
C2 C 0.07450(13) 0.48663(11) 0.30612(8) 0.0495(5) Uani 1 1 d . . . . .
H2 H 0.114514 0.461657 0.295630 0.059 Uiso 1 1 calc R U . . .
C3 C 0.08967(12) 0.54080(10) 0.32469(8) 0.0452(4) Uani 1 1 d . . . . .
C4 C 0.03105(13) 0.58067(11) 0.33489(8) 0.0498(5) Uani 1 1 d . . . . .
H4 H 0.041823 0.620277 0.344144 0.060 Uiso 1 1 calc R U . . .
C5 C -0.04615(14) 0.56335(11) 0.33175(8) 0.0504(5) Uani 1 1 d . . . . .
H5 H -0.086922 0.588649 0.340995 0.060 Uiso 1 1 calc R U . . .
C6 C 0.16813(13) 0.56462(10) 0.32150(8) 0.0474(5) Uani 1 1 d . . . . .
H6 H 0.204974 0.542325 0.305994 0.057 Uiso 1 1 calc R U . . .
C7 C 0.19010(11) 0.61468(11) 0.33877(8) 0.0468(5) Uani 1 1 d . . . . .
H7 H 0.152513 0.641524 0.349765 0.056 Uiso 1 1 calc R U . . .
C8 C 0.26884(13) 0.63098(11) 0.34189(8) 0.0474(5) Uani 1 1 d . . . . .
C9 C 0.32410(13) 0.58909(11) 0.33137(8) 0.0511(5) Uani 1 1 d . . . . .
H9 H 0.312503 0.548790 0.323500 0.061 Uiso 1 1 calc R U . . .
C10 C 0.40000(12) 0.60885(10) 0.33279(7) 0.0449(4) Uani 1 1 d . . . . .
C11 C 0.41363(13) 0.66840(10) 0.34613(8) 0.0473(5) Uani 1 1 d . . . . .
H11 H 0.464108 0.680692 0.348480 0.057 Uiso 1 1 calc R U . . .
C12 C 0.35644(13) 0.70902(10) 0.35578(8) 0.0485(5) Uani 1 1 d . . . . .
C13 C 0.28128(12) 0.68901(10) 0.35358(7) 0.0455(4) Uani 1 1 d . . . . .
H13 H 0.240251 0.715955 0.360210 0.055 Uiso 1 1 calc R U . . .
C14 C 0.37118(12) 0.76854(10) 0.37059(7) 0.0463(5) Uani 1 1 d . . . . .
H14 H 0.420980 0.764466 0.380683 0.056 Uiso 1 1 calc R U . . .
C15 C 0.34995(14) 0.82220(11) 0.37639(8) 0.0532(5) Uani 1 1 d . . . . .
H15 H 0.300307 0.833666 0.367814 0.064 Uiso 1 1 calc R U . . .
C16 C 0.50386(14) 0.93517(12) 0.39673(8) 0.0527(5) Uani 1 1 d . . . . .
H16 H 0.554627 0.944642 0.387966 0.063 Uiso 1 1 calc R U . . .
C17 C 0.46447(13) 0.87989(12) 0.38247(8) 0.0527(5) Uani 1 1 d . . . . .
H17 H 0.489269 0.851313 0.365159 0.063 Uiso 1 1 calc R U . . .
C18 C 0.39276(15) 0.87378(11) 0.39572(9) 0.0571(6) Uani 1 1 d . . . . .
C19 C 0.34912(17) 0.91202(11) 0.42026(10) 0.0613(6) Uani 1 1 d . . . . .
H19 H 0.297146 0.905844 0.427451 0.074 Uiso 1 1 calc R U . . .
C20 C 0.39124(15) 0.96120(10) 0.43326(8) 0.0525(5) Uani 1 1 d . . . . .
H20 H 0.366947 0.989719 0.450809 0.063 Uiso 1 1 calc R U . . .
C21 C 0.46467(12) 0.56428(11) 0.32539(8) 0.0474(5) Uani 1 1 d . . . . .
C22 C 0.51465(12) 0.52385(10) 0.31749(8) 0.0447(4) Uani 1 1 d . . . . .
C23 C 0.65013(12) 0.48182(11) 0.31241(7) 0.0465(5) Uani 1 1 d . . . . .
H23 H 0.665422 0.520952 0.320649 0.056 Uiso 1 1 calc R U . . .
C24 C 0.57121(15) 0.47511(12) 0.30821(8) 0.0510(5) Uani 1 1 d . . . . .
C25 C 0.55369(13) 0.41686(10) 0.29717(7) 0.0473(5) Uani 1 1 d . . . . .
H25 H 0.502240 0.407375 0.294871 0.057 Uiso 1 1 calc R U . . .
C26 C 0.60551(13) 0.37300(11) 0.28953(8) 0.0477(5) Uani 1 1 d . . . . .
H26 H 0.591600 0.332815 0.282417 0.057 Uiso 1 1 calc R U . . .
C27 C 0.68039(12) 0.38793(10) 0.29232(8) 0.0502(5) Uani 1 1 d . . . . .
H27 H 0.718342 0.359194 0.284046 0.060 Uiso 1 1 calc R U . . .
C28 C 0.00237(12) 0.36030(11) 0.41077(8) 0.0490(5) Uani 1 1 d . . . . .
H28 H -0.008279 0.321783 0.399946 0.059 Uiso 1 1 calc R U . . .
C29 C 0.07598(14) 0.38333(11) 0.41055(8) 0.0502(5) Uani 1 1 d . . . . .
H29 H 0.115954 0.358886 0.399470 0.060 Uiso 1 1 calc R U . . .
C30 C 0.09297(12) 0.43845(10) 0.42526(7) 0.0437(4) Uani 1 1 d . . . . .
C31 C 0.03694(13) 0.47853(11) 0.43984(8) 0.0489(5) Uani 1 1 d . . . . .
H31 H 0.047890 0.519121 0.447460 0.059 Uiso 1 1 calc R U . . .
C32 C -0.03727(12) 0.45508(10) 0.44263(8) 0.0459(4) Uani 1 1 d . . . . .
H32 H -0.076508 0.479112 0.454825 0.055 Uiso 1 1 calc R U . . .
C33 C 0.16992(12) 0.45858(9) 0.42825(8) 0.0455(5) Uani 1 1 d . . . . .
H33 H 0.207114 0.429269 0.419871 0.055 Uiso 1 1 calc R U . . .
C34 C 0.19565(13) 0.50745(11) 0.43986(8) 0.0474(5) Uani 1 1 d . . . . .
H34 H 0.161475 0.538005 0.449700 0.057 Uiso 1 1 calc R U . . .
C35 C 0.27871(13) 0.52019(11) 0.43896(8) 0.0509(5) Uani 1 1 d . . . . .
C36 C 0.33463(13) 0.47521(10) 0.43027(8) 0.0479(5) Uani 1 1 d . . . . .
H36 H 0.318678 0.436118 0.422285 0.058 Uiso 1 1 calc R U . . .
C37 C 0.41050(13) 0.48356(11) 0.43247(8) 0.0491(5) Uani 1 1 d . . . . .
C38 C 0.43139(13) 0.54110(10) 0.44652(8) 0.0469(5) Uani 1 1 d . . . . .
H38 H 0.483333 0.548807 0.448789 0.056 Uiso 1 1 calc R U . . .
C39 C 0.37781(13) 0.58833(10) 0.45748(8) 0.0477(5) Uani 1 1 d . . . . .
C40 C 0.30277(14) 0.57625(11) 0.45136(8) 0.0513(5) Uani 1 1 d . . . . .
H40 H 0.266209 0.608211 0.455958 0.062 Uiso 1 1 calc R U . . .
C41 C 0.39964(12) 0.65010(10) 0.46984(7) 0.0449(4) Uani 1 1 d . . . . .
H41 H 0.452160 0.656732 0.470415 0.054 Uiso 1 1 calc R U . . .
C42 C 0.36043(12) 0.69219(10) 0.47907(8) 0.0454(4) Uani 1 1 d . . . . .
H42 H 0.308421 0.686853 0.475181 0.054 Uiso 1 1 calc R U . . .
C43 C 0.47437(14) 0.81745(11) 0.51799(9) 0.0527(5) Uani 1 1 d . . . . .
H43 H 0.525589 0.825203 0.522566 0.063 Uiso 1 1 calc R U . . .
C44 C 0.45365(15) 0.76235(12) 0.50213(9) 0.0553(5) Uani 1 1 d . . . . .
H44 H 0.491194 0.732058 0.495753 0.066 Uiso 1 1 calc R U . . .
C45 C 0.37853(13) 0.75105(10) 0.49546(8) 0.0473(5) Uani 1 1 d . . . . .
C46 C 0.32394(14) 0.79754(10) 0.50448(8) 0.0517(5) Uani 1 1 d . . . . .
H46 H 0.272623 0.791014 0.499366 0.062 Uiso 1 1 calc R U . . .
C47 C 0.34287(14) 0.84966(12) 0.51981(8) 0.0558(6) Uani 1 1 d . . . . .
H47 H 0.305099 0.879838 0.526046 0.067 Uiso 1 1 calc R U . . .
C48 C 0.46070(12) 0.44043(10) 0.42346(7) 0.0441(4) Uani 1 1 d . . . . .
C49 C 0.50815(14) 0.40352(11) 0.41631(8) 0.0504(5) Uani 1 1 d . . . . .
C50 C 0.63964(12) 0.37982(10) 0.41956(8) 0.0461(5) Uani 1 1 d . . . . .
H50 H 0.648008 0.418275 0.431046 0.055 Uiso 1 1 calc R U . . .
C51 C 0.57030(15) 0.36465(12) 0.41167(8) 0.0514(5) Uani 1 1 d . . . . .
C52 C 0.54896(12) 0.30949(10) 0.39636(7) 0.0459(4) Uani 1 1 d . . . . .
H52 H 0.498270 0.299505 0.392137 0.055 Uiso 1 1 calc R U . . .
C53 C 0.60821(14) 0.27167(10) 0.38816(8) 0.0496(5) Uani 1 1 d . . . . .
H53 H 0.599203 0.233079 0.377000 0.060 Uiso 1 1 calc R U . . .
C54 C 0.67902(13) 0.28594(10) 0.39500(8) 0.0487(5) Uani 1 1 d . . . . .
H54 H 0.718477 0.257419 0.388460 0.058 Uiso 1 1 calc R U . . .
C55 C -0.22217(12) 0.56864(10) 0.24338(8) 0.0464(4) Uani 1 1 d . . . . .
C56 C -0.25230(8) 0.61782(6) 0.20743(4) 0.0443(4) Uani 1 1 d G . . . .
C57 C -0.22506(7) 0.62198(6) 0.16411(5) 0.0489(5) Uani 1 1 d G . . . .
H57 H -0.185628 0.594208 0.156362 0.059 Uiso 1 1 calc R U . . .
C58 C -0.25551(8) 0.66677(7) 0.13214(4) 0.0495(5) Uani 1 1 d G . . . .
H58 H -0.236899 0.669613 0.102529 0.059 Uiso 1 1 calc R U . . .
C59 C -0.31321(8) 0.70741(6) 0.14348(4) 0.0513(5) Uani 1 1 d G . . . .
H59 H -0.334023 0.738020 0.121621 0.062 Uiso 1 1 calc R U . . .
C60 C -0.34045(8) 0.70325(6) 0.18679(5) 0.0525(5) Uani 1 1 d G . . . .
C61 C -0.30999(8) 0.65846(7) 0.21877(4) 0.0463(5) Uani 1 1 d G . . . .
H61 H -0.328606 0.655616 0.248379 0.056 Uiso 1 1 calc R U . . .
C62 C -0.39179(13) 0.78049(10) 0.23421(8) 0.0500(5) Uani 1 1 d . . . . .
H62A H -0.340040 0.795517 0.229658 0.075 Uiso 0.5 1 calc R U P . .
H62B H -0.397245 0.754033 0.262844 0.075 Uiso 0.5 1 calc R U P . .
H62C H -0.426541 0.817064 0.233387 0.075 Uiso 0.5 1 calc R U P . .
H62D H -0.435844 0.782226 0.254268 0.075 Uiso 0.5 1 calc R U P . .
H62E H -0.378639 0.823710 0.221082 0.075 Uiso 0.5 1 calc R U P . .
H62F H -0.349343 0.760678 0.250539 0.075 Uiso 0.5 1 calc R U P . .
C63 C -0.40960(13) 0.74173(11) 0.19835(9) 0.0513(5) Uani 1 1 d . . . . .
H63 H -0.417833 0.773483 0.171754 0.062 Uiso 1 1 calc R U . . .
C64 C -0.47304(12) 0.70444(10) 0.20329(9) 0.0505(5) Uani 1 1 d . . . . .
H64A H -0.467983 0.671781 0.183652 0.076 Uiso 0.5 1 calc R U P . .
H64B H -0.517527 0.731167 0.195923 0.076 Uiso 0.5 1 calc R U P . .
H64C H -0.478489 0.683984 0.233784 0.076 Uiso 0.5 1 calc R U P . .
H64D H -0.508016 0.719507 0.225254 0.076 Uiso 0.5 1 calc R U P . .
H64E H -0.458472 0.660121 0.212983 0.076 Uiso 0.5 1 calc R U P . .
H64F H -0.497511 0.707304 0.175122 0.076 Uiso 0.5 1 calc R U P . .
C65 C -0.13623(12) 0.33848(9) 0.31602(7) 0.0433(4) Uani 1 1 d . . . . .
C66 C -0.11557(12) 0.27555(11) 0.31338(8) 0.0473(5) Uani 1 1 d . . . . .
C67 C -0.09725(13) 0.26080(11) 0.27194(8) 0.0512(5) Uani 1 1 d . . . . .
H67 H -0.094317 0.294705 0.248364 0.061 Uiso 1 1 calc R U . . .
C68 C -0.08263(13) 0.19880(12) 0.26234(8) 0.0547(6) Uani 1 1 d . . . . .
H68 H -0.076212 0.190792 0.232744 0.066 Uiso 1 1 calc R U . . .
C69 C -0.07780(14) 0.15033(12) 0.29604(9) 0.0540(5) Uani 1 1 d . . . . .
H69 H -0.062965 0.108788 0.290560 0.065 Uiso 1 1 calc R U . . .
C70 C -0.09577(13) 0.16329(11) 0.34069(8) 0.0516(5) Uani 1 1 d . . . . .
C71 C -0.11008(13) 0.22772(10) 0.34795(9) 0.0521(5) Uani 1 1 d . . . . .
H71 H -0.115865 0.237497 0.377157 0.062 Uiso 1 1 calc R U . . .
C72 C -0.08427(13) 0.05221(11) 0.36185(9) 0.0545(5) Uani 1 1 d . . . . .
H72A H -0.029282 0.050304 0.358754 0.082 Uiso 0.5 1 calc R U P . .
H72B H -0.105807 0.049928 0.333323 0.082 Uiso 0.5 1 calc R U P . .
H72C H -0.101881 0.016373 0.383060 0.082 Uiso 0.5 1 calc R U P . .
H72D H -0.128698 0.027433 0.358004 0.082 Uiso 0.5 1 calc R U P . .
H72E H -0.052173 0.027809 0.383435 0.082 Uiso 0.5 1 calc R U P . .
H72F H -0.056099 0.061364 0.333698 0.082 Uiso 0.5 1 calc R U P . .
C73 C -0.10776(14) 0.11154(12) 0.37731(9) 0.0541(5) Uani 1 1 d . . . . .
H73 H -0.078211 0.118886 0.403035 0.065 Uiso 1 1 calc R U . . .
C74 C -0.19055(14) 0.10818(10) 0.38984(9) 0.0521(5) Uani 1 1 d . . . . .
H74A H -0.208260 0.149181 0.397978 0.078 Uiso 0.5 1 calc R U P . .
H74B H -0.198838 0.074827 0.414833 0.078 Uiso 0.5 1 calc R U P . .
H74C H -0.218340 0.098336 0.364843 0.078 Uiso 0.5 1 calc R U P . .
H74D H -0.208699 0.065715 0.387124 0.078 Uiso 0.5 1 calc R U P . .
H74E H -0.218121 0.140069 0.370270 0.078 Uiso 0.5 1 calc R U P . .
H74F H -0.198619 0.116560 0.420260 0.078 Uiso 0.5 1 calc R U P . .
C75 C -0.16501(11) 0.26959(11) 0.49101(7) 0.0452(4) Uani 1 1 d . . . . .
C76 C -0.16089(10) 0.21656(6) 0.52963(4) 0.0575(6) Uani 1 1 d G . . . .
C77 C -0.14205(10) 0.15750(7) 0.51720(4) 0.0534(5) Uani 1 1 d G . . . .
H77 H -0.133062 0.153387 0.487035 0.064 Uiso 1 1 calc R U . . .
C78 C -0.13635(9) 0.10447(5) 0.54890(5) 0.0530(5) Uani 1 1 d G . . . .
C79 C -0.14950(9) 0.11049(5) 0.59303(4) 0.0520(5) Uani 1 1 d G . . . .
H79 H -0.145609 0.074243 0.614700 0.062 Uiso 1 1 calc R U . . .
C80 C -0.16834(9) 0.16955(7) 0.60547(4) 0.0521(5) Uani 1 1 d G . . . .
H80 H -0.177327 0.173668 0.635633 0.063 Uiso 1 1 calc R U . . .
C81 C -0.17404(10) 0.22259(5) 0.57377(5) 0.0545(6) Uani 1 1 d G . . . .
H81 H -0.186913 0.262953 0.582267 0.065 Uiso 1 1 calc R U . . .
C82 C -0.13375(14) 0.03389(10) 0.49153(9) 0.0536(5) Uani 1 1 d . . . . .
H82A H -0.141308 -0.011077 0.489179 0.080 Uiso 0.5 1 calc R U P . .
H82B H -0.095434 0.051040 0.469523 0.080 Uiso 0.5 1 calc R U P . .
H82C H -0.181152 0.057602 0.486443 0.080 Uiso 0.5 1 calc R U P . .
H82D H -0.137288 0.076120 0.474251 0.080 Uiso 0.5 1 calc R U P . .
H82E H -0.183161 0.014003 0.493907 0.080 Uiso 0.5 1 calc R U P . .
H82F H -0.097444 0.007441 0.476987 0.080 Uiso 0.5 1 calc R U P . .
C83 C -0.10770(13) 0.04031(11) 0.53762(8) 0.0525(5) Uani 1 1 d . . . . .
H83 H -0.051573 0.037954 0.538079 0.063 Uiso 1 1 calc R U . . .
C84 C -0.14104(14) -0.01206(11) 0.56934(9) 0.0546(5) Uani 1 1 d . . . . .
H84A H -0.131108 -0.052795 0.558378 0.082 Uiso 0.5 1 calc R U P . .
H84B H -0.195450 -0.004909 0.572552 0.082 Uiso 0.5 1 calc R U P . .
H84C H -0.118458 -0.012897 0.597926 0.082 Uiso 0.5 1 calc R U P . .
H84D H -0.165569 0.005727 0.594193 0.082 Uiso 0.5 1 calc R U P . .
H84E H -0.101228 -0.042158 0.580018 0.082 Uiso 0.5 1 calc R U P . .
H84F H -0.178219 -0.034170 0.554645 0.082 Uiso 0.5 1 calc R U P . .
C85 C -0.23152(13) 0.50803(11) 0.41311(8) 0.0489(5) Uani 1 1 d . . . . .
C86 C -0.26917(8) 0.56720(5) 0.42434(5) 0.0523(5) Uani 1 1 d G . . . .
C87 C -0.29566(9) 0.56998(5) 0.46723(4) 0.0505(5) Uani 1 1 d G . . . .
H87 H -0.285902 0.535633 0.489594 0.061 Uiso 1 1 calc R U . . .
C88 C -0.33643(8) 0.62302(6) 0.47739(4) 0.0489(5) Uani 1 1 d G . . . .
H88 H -0.354529 0.624922 0.506703 0.059 Uiso 1 1 calc R U . . .
C89 C -0.35071(8) 0.67327(5) 0.44467(5) 0.0535(5) Uani 1 1 d G . . . .
H89 H -0.378568 0.709525 0.451613 0.064 Uiso 1 1 calc R U . . .
C90 C -0.32422(9) 0.67049(6) 0.40178(4) 0.0531(5) Uani 1 1 d G . . . .
C91 C -0.28345(8) 0.61745(7) 0.39162(4) 0.0514(5) Uani 1 1 d G . . . .
H91 H -0.265352 0.615550 0.362305 0.062 Uiso 1 1 calc R U . . .
C92 C -0.37024(13) 0.69519(11) 0.32674(9) 0.0572(6) Uani 1 1 d . . . . .
H92A H -0.335660 0.661854 0.318484 0.086 Uiso 0.5 1 calc R U P . .
H92B H -0.374177 0.729213 0.301932 0.086 Uiso 0.5 1 calc R U P . .
H92C H -0.419971 0.677160 0.334556 0.086 Uiso 0.5 1 calc R U P . .
H92D H -0.417546 0.716964 0.318164 0.086 Uiso 0.5 1 calc R U P . .
H92E H -0.379028 0.649605 0.334716 0.086 Uiso 0.5 1 calc R U P . .
H92F H -0.333234 0.701658 0.302092 0.086 Uiso 0.5 1 calc R U P . .
C93 C -0.34053(16) 0.72220(12) 0.36603(10) 0.0590(6) Uani 1 1 d . . . . .
H93 H -0.294283 0.747360 0.357048 0.071 Uiso 1 1 calc R U . . .
C94 C -0.40216(13) 0.76463(11) 0.38322(9) 0.0539(5) Uani 1 1 d . . . . .
H94A H -0.397943 0.807850 0.367502 0.081 Uiso 0.5 1 calc R U P . .
H94B H -0.396592 0.765505 0.414699 0.081 Uiso 0.5 1 calc R U P . .
H94C H -0.451500 0.747769 0.378500 0.081 Uiso 0.5 1 calc R U P . .
H94D H -0.432747 0.739566 0.406299 0.081 Uiso 0.5 1 calc R U P . .
H94E H -0.434098 0.781911 0.359101 0.081 Uiso 0.5 1 calc R U P . .
H94F H -0.379190 0.799647 0.395301 0.081 Uiso 0.5 1 calc R U P . .
C95 C 0.41677(14) 0.88828(11) 0.63943(9) 0.0539(5) Uani 1 1 d . . . . .
C96 C 0.38753(14) 0.84959(11) 0.68268(9) 0.0531(5) Uani 1 1 d . . . . .
C97 C 0.43448(13) 0.80196(11) 0.70614(8) 0.0494(5) Uani 1 1 d . . . . .
H97 H 0.482158 0.790116 0.694409 0.059 Uiso 1 1 calc R U . . .
C98 C 0.40677(15) 0.77429(11) 0.74657(9) 0.0534(5) Uani 1 1 d . . . . .
H98 H 0.436198 0.741934 0.762596 0.064 Uiso 1 1 calc R U . . .
C99 C 0.33905(14) 0.79096(11) 0.76489(8) 0.0571(6) Uani 1 1 d . . . . .
H99 H 0.321176 0.769694 0.792457 0.069 Uiso 1 1 calc R U . . .
C100 C 0.29639(14) 0.84054(13) 0.74183(10) 0.0649(7) Uani 1 1 d . . . . .
C101 C 0.32301(13) 0.86978(11) 0.69892(8) 0.0515(5) Uani 1 1 d . . . . .
H101 H 0.294687 0.902807 0.682776 0.062 Uiso 1 1 calc R U . . .
C102 C 0.19237(14) 0.92440(13) 0.73221(9) 0.0601(6) Uani 1 1 d . . . . .
H10A H 0.154429 0.944619 0.750041 0.090 Uiso 0.5 1 calc R U P . .
H10B H 0.168967 0.911759 0.706533 0.090 Uiso 0.5 1 calc R U P . .
H10C H 0.232547 0.954506 0.722468 0.090 Uiso 0.5 1 calc R U P . .
H10D H 0.216199 0.929304 0.702654 0.090 Uiso 0.5 1 calc R U P . .
H10E H 0.201662 0.962164 0.746161 0.090 Uiso 0.5 1 calc R U P . .
H10F H 0.138081 0.919417 0.730227 0.090 Uiso 0.5 1 calc R U P . .
C103 C 0.22648(18) 0.86364(13) 0.76059(11) 0.0675(7) Uani 1 1 d . . . . .
H103 H 0.188729 0.829025 0.766379 0.081 Uiso 1 1 calc R U . . .
C104 C 0.25062(15) 0.88572(11) 0.80500(9) 0.0553(5) Uani 1 1 d . . . . .
H10G H 0.206454 0.902300 0.820162 0.083 Uiso 0.5 1 calc R U P . .
H10H H 0.288149 0.919108 0.798537 0.083 Uiso 0.5 1 calc R U P . .
H10I H 0.272214 0.849410 0.823819 0.083 Uiso 0.5 1 calc R U P . .
H10J H 0.304757 0.878245 0.808183 0.083 Uiso 0.5 1 calc R U P . .
H10K H 0.223062 0.861437 0.829808 0.083 Uiso 0.5 1 calc R U P . .
H10L H 0.238998 0.931135 0.804526 0.083 Uiso 0.5 1 calc R U P . .
C105 C 0.36963(14) 1.07453(11) 0.47589(9) 0.0538(5) Uani 1 1 d . . . . .
C106 C 0.29260(17) 1.10117(12) 0.48762(10) 0.0634(7) Uani 1 1 d . . . . .
C107 C 0.28411(16) 1.15982(13) 0.50277(10) 0.0617(6) Uani 1 1 d . . . . .
H107 H 0.328263 1.180589 0.509095 0.074 Uiso 1 1 calc R U . . .
C108 C 0.21448(15) 1.19037(13) 0.50933(10) 0.0591(6) Uani 1 1 d . . . . .
C109 C 0.15298(14) 1.15645(12) 0.49852(10) 0.0597(6) Uani 1 1 d . . . . .
H109 H 0.104237 1.174707 0.501952 0.072 Uiso 1 1 calc R U . . .
C110 C 0.15846(16) 1.09730(13) 0.48295(9) 0.0602(6) Uani 1 1 d . . . . .
H110 H 0.114986 1.076159 0.475997 0.072 Uiso 1 1 calc R U . . .
C111 C 0.23008(12) 1.07086(12) 0.47810(8) 0.0542(5) Uani 1 1 d . . . . .
H111 H 0.235436 1.030668 0.467903 0.065 Uiso 1 1 calc R U . . .
C112 C 0.13688(13) 1.24514(11) 0.55640(9) 0.0543(6) Uani 1 1 d . . . . .
H11A H 0.150363 1.223672 0.585356 0.081 Uiso 0.5 1 calc R U P . .
H11B H 0.101036 1.219261 0.543609 0.081 Uiso 0.5 1 calc R U P . .
H11C H 0.113912 1.286757 0.559498 0.081 Uiso 0.5 1 calc R U P . .
H11D H 0.093178 1.262788 0.540286 0.081 Uiso 0.5 1 calc R U P . .
H11E H 0.142505 1.267199 0.582033 0.081 Uiso 0.5 1 calc R U P . .
H11F H 0.129629 1.199703 0.566144 0.081 Uiso 0.5 1 calc R U P . .
C113 C 0.20728(15) 1.25401(11) 0.52651(9) 0.0579(6) Uani 1 1 d . . . . .
H113 H 0.252183 1.262560 0.543124 0.069 Uiso 1 1 calc R U . . .
C114 C 0.20586(14) 1.29562(12) 0.48208(9) 0.0563(6) Uani 1 1 d . . . . .
H11G H 0.257354 1.301498 0.469846 0.085 Uiso 0.5 1 calc R U P . .
H11H H 0.183040 1.337090 0.485761 0.085 Uiso 0.5 1 calc R U P . .
H11I H 0.176270 1.275026 0.462033 0.085 Uiso 0.5 1 calc R U P . .
H11J H 0.153755 1.307579 0.475248 0.085 Uiso 0.5 1 calc R U P . .
H11K H 0.228070 1.271986 0.459332 0.085 Uiso 0.5 1 calc R U P . .
H11L H 0.234839 1.334050 0.483060 0.085 Uiso 0.5 1 calc R U P . .
C115 C 0.52631(12) 0.36512(10) 0.91442(8) 0.0457(5) Uani 1 1 d . . . . .
H115 H 0.541240 0.327376 0.902746 0.055 Uiso 1 1 calc R U . . .
C116 C 0.45075(11) 0.37705(11) 0.92021(8) 0.0446(4) Uani 1 1 d . . . . .
H116 H 0.415860 0.345434 0.916027 0.054 Uiso 1 1 calc R U . . .
C117 C 0.42414(11) 0.43533(10) 0.93225(8) 0.0434(4) Uani 1 1 d . . . . .
C118 C 0.47913(13) 0.47663(11) 0.94074(8) 0.0475(5) Uani 1 1 d . . . . .
H118 H 0.464834 0.517359 0.948112 0.057 Uiso 1 1 calc R U . . .
C119 C 0.55276(12) 0.45994(10) 0.93871(8) 0.0466(4) Uani 1 1 d . . . . .
H119 H 0.587008 0.488687 0.947881 0.056 Uiso 1 1 calc R U . . .
C120 C 0.34085(13) 0.44834(10) 0.93683(8) 0.0454(4) Uani 1 1 d . . . . .
H120 H 0.307778 0.414873 0.933787 0.054 Uiso 1 1 calc R U . . .
C121 C 0.31300(12) 0.49924(10) 0.94423(7) 0.0450(4) Uani 1 1 d . . . . .
H121 H 0.345409 0.532671 0.948357 0.054 Uiso 1 1 calc R U . . .
C122 C 0.22961(11) 0.51077(10) 0.94701(7) 0.0433(4) Uani 1 1 d . . . . .
C123 C 0.17990(12) 0.46514(10) 0.93743(8) 0.0485(5) Uani 1 1 d . . . . .
H123 H 0.199758 0.425700 0.930383 0.058 Uiso 1 1 calc R U . . .
C124 C 0.10453(12) 0.47490(10) 0.93778(8) 0.0483(5) Uani 1 1 d . . . . .
C125 C 0.07672(12) 0.53277(10) 0.94806(8) 0.0461(4) Uani 1 1 d . . . . .
H125 H 0.024132 0.541141 0.947071 0.055 Uiso 1 1 calc R U . . .
C126 C 0.12249(12) 0.57846(11) 0.95964(7) 0.0450(4) Uani 1 1 d . . . . .
C127 C 0.19974(13) 0.56793(11) 0.95899(7) 0.0475(5) Uani 1 1 d . . . . .
H127 H 0.232182 0.599243 0.966614 0.057 Uiso 1 1 calc R U . . .
C128 C 0.08657(12) 0.64070(10) 0.97028(7) 0.0445(4) Uani 1 1 d . . . . .
H128 H 0.033380 0.645620 0.971469 0.053 Uiso 1 1 calc R U . . .
C129 C 0.12986(11) 0.68851(10) 0.97797(7) 0.0444(4) Uani 1 1 d . . . . .
H129 H 0.183115 0.685520 0.975081 0.053 Uiso 1 1 calc R U . . .
C130 C -0.01692(12) 0.81250(10) 1.00729(8) 0.0468(5) Uani 1 1 d . . . . .
H130 H -0.069697 0.820228 1.007396 0.056 Uiso 1 1 calc R U . . .
C131 C 0.00863(12) 0.75329(9) 0.99317(7) 0.0435(4) Uani 1 1 d . . . . .
H131 H -0.024275 0.722040 0.985919 0.052 Uiso 1 1 calc R U . . .
C132 C 0.09164(12) 0.74642(9) 0.99119(7) 0.0423(4) Uani 1 1 d . . . . .
C133 C 0.13631(12) 0.79266(10) 1.00194(7) 0.0477(5) Uani 1 1 d . . . . .
H133 H 0.189435 0.787400 1.000064 0.057 Uiso 1 1 calc R U . . .
C134 C 0.10291(12) 0.85092(10) 1.01650(7) 0.0471(5) Uani 1 1 d . . . . .
H134 H 0.134751 0.883293 1.023189 0.057 Uiso 1 1 calc R U . . .
C135 C 0.05006(12) 0.42817(10) 0.92832(8) 0.0453(4) Uani 1 1 d . . . . .
C136 C 0.01037(12) 0.39027(10) 0.91849(8) 0.0477(5) Uani 1 1 d . . . . .
C137 C -0.12069(11) 0.37137(10) 0.91606(8) 0.0448(4) Uani 1 1 d . . . . .
H137 H -0.127481 0.410243 0.927917 0.054 Uiso 1 1 calc R U . . .
C138 C -0.04849(12) 0.34763(11) 0.90769(8) 0.0477(5) Uani 1 1 d . . . . .
C139 C -0.03137(13) 0.28687(10) 0.89416(8) 0.0470(5) Uani 1 1 d . . . . .
H139 H 0.018456 0.270586 0.891173 0.056 Uiso 1 1 calc R U . . .
C140 C -0.09332(13) 0.25463(11) 0.88598(8) 0.0478(5) Uani 1 1 d . . . . .
H140 H -0.086959 0.214543 0.875736 0.057 Uiso 1 1 calc R U . . .
C141 C -0.16707(12) 0.27924(10) 0.89233(7) 0.0459(5) Uani 1 1 d . . . . .
H141 H -0.208126 0.254412 0.886303 0.055 Uiso 1 1 calc R U . . .
C142 C 0.53008(12) 0.46105(10) 0.79924(8) 0.0465(5) Uani 1 1 d . . . . .
H142 H 0.542605 0.422339 0.788177 0.056 Uiso 1 1 calc R U . . .
C143 C 0.45808(12) 0.47738(11) 0.80473(8) 0.0480(5) Uani 1 1 d . . . . .
H143 H 0.420881 0.449841 0.797159 0.058 Uiso 1 1 calc R U . . .
C144 C 0.43416(13) 0.53413(10) 0.82140(8) 0.0477(5) Uani 1 1 d . . . . .
C145 C 0.49181(12) 0.57155(10) 0.83188(8) 0.0462(5) Uani 1 1 d . . . . .
H145 H 0.480321 0.609996 0.843523 0.055 Uiso 1 1 calc R U . . .
C146 C 0.56592(12) 0.55304(11) 0.82543(8) 0.0488(5) Uani 1 1 d . . . . .
H146 H 0.603487 0.580272 0.832949 0.059 Uiso 1 1 calc R U . . .
C147 C 0.35507(12) 0.55464(10) 0.82396(8) 0.0461(5) Uani 1 1 d . . . . .
H147 H 0.319766 0.528665 0.812822 0.055 Uiso 1 1 calc R U . . .
C148 C 0.32786(12) 0.60491(10) 0.83997(7) 0.0459(5) Uani 1 1 d . . . . .
H148 H 0.362071 0.632381 0.850558 0.055 Uiso 1 1 calc R U . . .
C149 C 0.24690(12) 0.62115(10) 0.84242(8) 0.0453(4) Uani 1 1 d . . . . .
C150 C 0.19258(13) 0.57800(9) 0.83333(8) 0.0473(5) Uani 1 1 d . . . . .
H150 H 0.205837 0.537453 0.825253 0.057 Uiso 1 1 calc R U . . .
C151 C 0.11462(14) 0.59987(10) 0.83716(8) 0.0485(5) Uani 1 1 d . . . . .
C152 C 0.09599(11) 0.65716(10) 0.85170(7) 0.0426(4) Uani 1 1 d . . . . .
H152 H 0.044960 0.669005 0.856940 0.051 Uiso 1 1 calc R U . . .
C153 C 0.15337(12) 0.69658(10) 0.85837(7) 0.0433(4) Uani 1 1 d . . . . .
C154 C 0.22423(12) 0.67843(10) 0.85460(8) 0.0463(5) Uani 1 1 d . . . . .
H154 H 0.261788 0.706713 0.860682 0.056 Uiso 1 1 calc R U . . .
C155 C 0.12491(13) 0.75817(10) 0.87093(7) 0.0480(5) Uani 1 1 d . . . . .
H155 H 0.071920 0.763583 0.873981 0.058 Uiso 1 1 calc R U . . .
C156 C 0.16610(12) 0.80568(10) 0.87818(8) 0.0453(4) Uani 1 1 d . . . . .
H156 H 0.219377 0.802236 0.875925 0.054 Uiso 1 1 calc R U . . .
C157 C 0.03388(12) 0.94808(11) 0.89304(9) 0.0517(5) Uani 1 1 d . . . . .
H157 H -0.014435 0.964780 0.885321 0.062 Uiso 1 1 calc R U . . .
C158 C 0.06290(13) 0.89179(10) 0.87902(9) 0.0518(5) Uani 1 1 d . . . . .
H158 H 0.032666 0.871653 0.860437 0.062 Uiso 1 1 calc R U . . .
C159 C 0.13059(13) 0.86325(10) 0.88960(8) 0.0500(5) Uani 1 1 d . . . . .
C160 C 0.17631(12) 0.89278(10) 0.91713(8) 0.0484(5) Uani 1 1 d . . . . .
H160 H 0.223658 0.874999 0.925873 0.058 Uiso 1 1 calc R U . . .
C161 C 0.14801(13) 0.95083(11) 0.93130(8) 0.0516(5) Uani 1 1 d . . . . .
H161 H 0.178122 0.970707 0.950085 0.062 Uiso 1 1 calc R U . . .
C162 C 0.06013(12) 0.55656(10) 0.82817(8) 0.0458(4) Uani 1 1 d . . . . .
C163 C 0.01487(12) 0.52109(9) 0.82126(8) 0.0459(5) Uani 1 1 d . . . . .
C164 C -0.11232(13) 0.48602(11) 0.81024(8) 0.0479(5) Uani 1 1 d . . . . .
H164 H -0.131184 0.525262 0.818177 0.057 Uiso 1 1 calc R U . . .
C165 C -0.03186(12) 0.47737(10) 0.80869(7) 0.0440(4) Uani 1 1 d . . . . .
C166 C -0.00523(12) 0.41902(10) 0.79705(7) 0.0446(4) Uani 1 1 d . . . . .
H166 H 0.047255 0.409975 0.795570 0.054 Uiso 1 1 calc R U . . .
C167 C -0.05428(13) 0.37613(10) 0.78804(8) 0.0481(5) Uani 1 1 d . . . . .
H167 H -0.035336 0.336672 0.780515 0.058 Uiso 1 1 calc R U . . .
C168 C -0.13357(12) 0.38700(11) 0.78923(7) 0.0457(4) Uani 1 1 d . . . . .
H168 H -0.166243 0.355776 0.781709 0.055 Uiso 1 1 calc R U . . .
C169 C 0.66393(12) 0.28026(10) 0.98377(8) 0.0469(5) Uani 1 1 d . . . . .
C170 C 0.64887(12) 0.23846(10) 1.02437(8) 0.0491(5) Uani 1 1 d . . . . .
C171 C 0.63619(13) 0.25445(11) 1.06593(8) 0.0498(5) Uani 1 1 d . . . . .
H171 H 0.641854 0.297738 1.069680 0.060 Uiso 1 1 calc R U . . .
C172 C 0.61630(13) 0.21331(12) 1.10187(9) 0.0550(6) Uani 1 1 d . . . . .
H172 H 0.614256 0.226039 1.130344 0.066 Uiso 1 1 calc R U . . .
C173 C 0.59871(14) 0.15099(11) 1.09566(9) 0.0538(5) Uani 1 1 d . . . . .
H173 H 0.581241 0.121856 1.120005 0.065 Uiso 1 1 calc R U . . .
C174 C 0.60692(14) 0.13070(11) 1.05259(9) 0.0542(5) Uani 1 1 d . . . . .
C175 C 0.63307(12) 0.17539(10) 1.02003(8) 0.0477(5) Uani 1 1 d . . . . .
H175 H 0.641416 0.162744 0.991735 0.057 Uiso 1 1 calc R U . . .
C176 C 0.49910(14) 0.05795(12) 1.05571(9) 0.0568(6) Uani 1 1 d . . . . .
H17A H 0.482595 0.019817 1.044367 0.085 Uiso 0.5 1 calc R U P . .
H17B H 0.469178 0.094802 1.043201 0.085 Uiso 0.5 1 calc R U P . .
H17C H 0.492281 0.052175 1.087794 0.085 Uiso 0.5 1 calc R U P . .
H17D H 0.480108 0.091379 1.072541 0.085 Uiso 0.5 1 calc R U P . .
H17E H 0.493525 0.016394 1.073707 0.085 Uiso 0.5 1 calc R U P . .
H17F H 0.470422 0.059021 1.029114 0.085 Uiso 0.5 1 calc R U P . .
C177 C 0.57780(12) 0.06837(10) 1.04356(9) 0.0494(5) Uani 1 1 d . . . . .
H177 H 0.582583 0.068892 1.010998 0.059 Uiso 1 1 calc R U . . .
C178 C 0.62488(13) 0.01068(11) 1.06373(9) 0.0535(5) Uani 1 1 d . . . . .
H17G H 0.678455 0.020503 1.059701 0.080 Uiso 0.5 1 calc R U P . .
H17H H 0.614435 -0.026237 1.049132 0.080 Uiso 0.5 1 calc R U P . .
H17I H 0.611684 0.001106 1.095169 0.080 Uiso 0.5 1 calc R U P . .
H17J H 0.591261 -0.023588 1.076301 0.080 Uiso 0.5 1 calc R U P . .
H17K H 0.655281 0.023152 1.086870 0.080 Uiso 0.5 1 calc R U P . .
H17L H 0.658032 -0.004191 1.040833 0.080 Uiso 0.5 1 calc R U P . .
C179 C 0.67897(12) 0.34095(10) 0.81051(8) 0.0470(5) Uani 1 1 d . . . . .
C180 C 0.66505(12) 0.27417(10) 0.81054(7) 0.0449(4) Uani 1 1 d . . . . .
C181 C 0.65120(13) 0.22870(11) 0.84467(8) 0.0483(5) Uani 1 1 d . . . . .
H181 H 0.651525 0.240797 0.873287 0.058 Uiso 1 1 calc R U . . .
C182 C 0.63648(13) 0.16558(11) 0.84166(8) 0.0495(5) Uani 1 1 d . . . . .
C183 C 0.64525(14) 0.14594(10) 0.79781(9) 0.0553(6) Uani 1 1 d . . . . .
H183 H 0.640181 0.102470 0.794375 0.066 Uiso 1 1 calc R U . . .
C184 C 0.66160(13) 0.19235(11) 0.75969(9) 0.0515(5) Uani 1 1 d . . . . .
H184 H 0.665890 0.180325 0.731029 0.062 Uiso 1 1 calc R U . . .
C185 C 0.67079(12) 0.25488(10) 0.76644(8) 0.0489(5) Uani 1 1 d . . . . .
H185 H 0.681078 0.286130 0.741851 0.059 Uiso 1 1 calc R U . . .
C186 C 0.56751(14) 0.13743(12) 0.91487(9) 0.0604(7) Uani 1 1 d . . . . .
H18A H 0.556167 0.100298 0.936598 0.091 Uiso 0.5 1 calc R U P . .
H18B H 0.520803 0.154901 0.901973 0.091 Uiso 0.5 1 calc R U P . .
H18C H 0.591347 0.169815 0.929234 0.091 Uiso 0.5 1 calc R U P . .
H18D H 0.556044 0.183045 0.908605 0.091 Uiso 0.5 1 calc R U P . .
H18E H 0.591408 0.128441 0.943231 0.091 Uiso 0.5 1 calc R U P . .
H18F H 0.520864 0.113528 0.915970 0.091 Uiso 0.5 1 calc R U P . .
C187 C 0.62027(14) 0.11778(11) 0.87912(8) 0.0536(5) Uani 1 1 d . . . . .
H187 H 0.603481 0.077515 0.869354 0.064 Uiso 1 1 calc R U . . .
C188 C 0.69547(13) 0.10635(10) 0.90462(8) 0.0511(5) Uani 1 1 d . . . . .
H18G H 0.689442 0.123078 0.932758 0.077 Uiso 0.5 1 calc R U P . .
H18H H 0.736675 0.128215 0.886989 0.077 Uiso 0.5 1 calc R U P . .
H18I H 0.707012 0.060668 0.909968 0.077 Uiso 0.5 1 calc R U P . .
H18J H 0.732644 0.084896 0.887052 0.077 Uiso 0.5 1 calc R U P . .
H18K H 0.685412 0.079759 0.932821 0.077 Uiso 0.5 1 calc R U P . .
H18L H 0.715074 0.147306 0.909842 0.077 Uiso 0.5 1 calc R U P . .
C189 C 0.72606(12) 0.57566(10) 0.73390(7) 0.0465(4) Uani 1 1 d . . . . .
C190 C 0.72456(13) 0.62456(10) 0.69743(8) 0.0488(5) Uani 1 1 d . . . . .
C191 C 0.77075(12) 0.67877(10) 0.69384(8) 0.0460(4) Uani 1 1 d . . . . .
H191 H 0.805505 0.681476 0.716076 0.055 Uiso 1 1 calc R U . . .
C192 C 0.76717(13) 0.73086(10) 0.65724(9) 0.0513(5) Uani 1 1 d . . . . .
C193 C 0.71866(13) 0.72522(11) 0.62341(8) 0.0492(5) Uani 1 1 d . . . . .
H193 H 0.715346 0.758355 0.599424 0.059 Uiso 1 1 calc R U . . .
C194 C 0.67668(13) 0.67304(11) 0.62473(8) 0.0513(5) Uani 1 1 d . . . . .
H194 H 0.644288 0.669731 0.601413 0.062 Uiso 1 1 calc R U . . .
C195 C 0.67977(12) 0.62295(10) 0.66012(8) 0.0462(4) Uani 1 1 d . . . . .
H195 H 0.650543 0.586362 0.659020 0.055 Uiso 1 1 calc R U . . .
C196 C 0.80778(13) 0.80942(11) 0.69945(8) 0.0520(5) Uani 1 1 d . . . . .
H19A H 0.754693 0.810122 0.709231 0.078 Uiso 0.5 1 calc R U P . .
H19B H 0.828262 0.852136 0.698000 0.078 Uiso 0.5 1 calc R U P . .
H19C H 0.835901 0.779743 0.720271 0.078 Uiso 0.5 1 calc R U P . .
H19D H 0.857878 0.817879 0.709104 0.078 Uiso 0.5 1 calc R U P . .
H19E H 0.784309 0.775865 0.720335 0.078 Uiso 0.5 1 calc R U P . .
H19F H 0.776669 0.848257 0.698064 0.078 Uiso 0.5 1 calc R U P . .
C197 C 0.81448(14) 0.78894(12) 0.65603(9) 0.0546(5) Uani 1 1 d . . . . .
H197 H 0.802681 0.823353 0.631577 0.066 Uiso 1 1 calc R U . . .
C198 C 0.89035(15) 0.76356(12) 0.65306(9) 0.0588(6) Uani 1 1 d . . . . .
H19G H 0.907509 0.766922 0.622136 0.088 Uiso 0.5 1 calc R U P . .
H19H H 0.891238 0.718810 0.666141 0.088 Uiso 0.5 1 calc R U P . .
H19I H 0.923690 0.787762 0.668890 0.088 Uiso 0.5 1 calc R U P . .
H19J H 0.907449 0.748741 0.682642 0.088 Uiso 0.5 1 calc R U P . .
H19K H 0.923720 0.796853 0.638637 0.088 Uiso 0.5 1 calc R U P . .
H19L H 0.891268 0.727900 0.635888 0.088 Uiso 0.5 1 calc R U P . .
C199 C 0.75124(11) 0.50686(10) 0.90577(8) 0.0453(4) Uani 1 1 d . . . . .
C200 C 0.79159(12) 0.56777(10) 0.91057(8) 0.0479(5) Uani 1 1 d . . . . .
C201 C 0.80167(12) 0.61755(10) 0.87459(8) 0.0472(5) Uani 1 1 d . . . . .
H201 H 0.780321 0.613749 0.847296 0.057 Uiso 1 1 calc R U . . .
C202 C 0.84253(12) 0.67185(9) 0.87893(8) 0.0508(5) Uani 1 1 d . . . . .
C203 C 0.87059(13) 0.67943(10) 0.91783(7) 0.0465(4) Uani 1 1 d . . . . .
H203 H 0.894658 0.717863 0.921160 0.056 Uiso 1 1 calc R U . . .
C204 C 0.86446(12) 0.63166(10) 0.95275(8) 0.0464(5) Uani 1 1 d . . . . .
H204 H 0.885974 0.636825 0.979756 0.056 Uiso 1 1 calc R U . . .
C205 C 0.82659(13) 0.57497(10) 0.94901(8) 0.0473(5) Uani 1 1 d . . . . .
H205 H 0.825092 0.541584 0.972971 0.057 Uiso 1 1 calc R U . . .
C206 C 0.85903(14) 0.69908(11) 0.80065(9) 0.0551(5) Uani 1 1 d . . . . .
H20A H 0.881091 0.731135 0.778042 0.083 Uiso 0.5 1 calc R U P . .
H20B H 0.811201 0.685246 0.790831 0.083 Uiso 0.5 1 calc R U P . .
H20C H 0.893625 0.662494 0.805723 0.083 Uiso 0.5 1 calc R U P . .
H20D H 0.842854 0.654782 0.805022 0.083 Uiso 0.5 1 calc R U P . .
H20E H 0.912744 0.700671 0.792233 0.083 Uiso 0.5 1 calc R U P . .
H20F H 0.830319 0.723423 0.777341 0.083 Uiso 0.5 1 calc R U P . .
C207 C 0.84592(12) 0.72643(11) 0.84137(8) 0.0493(5) Uani 1 1 d . . . . .
H207 H 0.798652 0.752855 0.840660 0.059 Uiso 1 1 calc R U . . .
C208 C 0.91276(15) 0.76509(12) 0.84690(9) 0.0593(6) Uani 1 1 d . . . . .
H20G H 0.900810 0.793028 0.869203 0.089 Uiso 0.5 1 calc R U P . .
H20H H 0.926437 0.790897 0.818899 0.089 Uiso 0.5 1 calc R U P . .
H20I H 0.955013 0.736776 0.856245 0.089 Uiso 0.5 1 calc R U P . .
H20J H 0.954030 0.754106 0.827029 0.089 Uiso 0.5 1 calc R U P . .
H20K H 0.928403 0.756237 0.877333 0.089 Uiso 0.5 1 calc R U P . .
H20L H 0.899827 0.810358 0.839987 0.089 Uiso 0.5 1 calc R U P . .
C209 C 0.04948(12) 1.14139(11) 0.86773(8) 0.0497(5) Uani 1 1 d . . . . .
C210 C 0.05561(13) 1.18148(10) 0.82698(9) 0.0513(5) Uani 1 1 d . . . . .
C211 C 0.00512(12) 1.17700(10) 0.79395(8) 0.0482(5) Uani 1 1 d . . . . .
H211 H -0.036805 1.149875 0.800144 0.058 Uiso 1 1 calc R U . . .
C212 C 0.01447(12) 1.21009(10) 0.75369(8) 0.0486(5) Uani 1 1 d . . . . .
C213 C 0.07573(12) 1.25307(10) 0.74447(8) 0.0476(5) Uani 1 1 d . . . . .
H213 H 0.081703 1.277535 0.716318 0.057 Uiso 1 1 calc R U . . .
C214 C 0.12457(12) 1.25872(10) 0.77557(8) 0.0464(5) Uani 1 1 d . . . . .
H214 H 0.164005 1.288467 0.769743 0.056 Uiso 1 1 calc R U . . .
C215 C 0.11796(12) 1.22095(10) 0.81680(8) 0.0492(5) Uani 1 1 d . . . . .
H215 H 0.155531 1.222128 0.837684 0.059 Uiso 1 1 calc R U . . .
C216 C -0.12060(12) 1.19028(11) 0.73767(8) 0.0503(5) Uani 1 1 d . . . . .
H21A H -0.122050 1.146152 0.752003 0.076 Uiso 0.5 1 calc R U P . .
H21B H -0.156240 1.196239 0.713969 0.076 Uiso 0.5 1 calc R U P . .
H21C H -0.134363 1.218947 0.759244 0.076 Uiso 0.5 1 calc R U P . .
H21D H -0.153052 1.228073 0.731474 0.076 Uiso 0.5 1 calc R U P . .
H21E H -0.118862 1.177986 0.769508 0.076 Uiso 0.5 1 calc R U P . .
H21F H -0.140740 1.155278 0.724233 0.076 Uiso 0.5 1 calc R U P . .
C217 C -0.04537(13) 1.20436(11) 0.71959(8) 0.0507(5) Uani 1 1 d . . . . .
H217 H -0.028469 1.174369 0.698591 0.061 Uiso 1 1 calc R U . . .
C218 C -0.05659(13) 1.27001(11) 0.69670(8) 0.0509(5) Uani 1 1 d . . . . .
H21G H -0.007582 1.288869 0.687947 0.076 Uiso 0.5 1 calc R U P . .
H21H H -0.083847 1.295788 0.716517 0.076 Uiso 0.5 1 calc R U P . .
H21I H -0.085735 1.268646 0.670527 0.076 Uiso 0.5 1 calc R U P . .
H21J H -0.110527 1.280000 0.695380 0.076 Uiso 0.5 1 calc R U P . .
H21K H -0.034262 1.273081 0.666810 0.076 Uiso 0.5 1 calc R U P . .
H21L H -0.032375 1.300223 0.712800 0.076 Uiso 0.5 1 calc R U P . .
C219 C 0.13138(11) 1.03381(10) 1.03244(8) 0.0468(5) Uani 1 1 d . . . . .
C220 C 0.18005(13) 1.04570(11) 1.06776(8) 0.0537(6) Uani 1 1 d . . . . .
C221 C 0.16761(14) 1.01961(11) 1.11216(9) 0.0574(6) Uani 1 1 d . . . . .
H221 H 0.125119 0.993549 1.119872 0.069 Uiso 1 1 calc R U . . .
C222 C 0.21572(13) 1.03063(11) 1.14558(8) 0.0531(5) Uani 1 1 d . . . . .
C223 C 0.27596(13) 1.06846(11) 1.13607(9) 0.0541(5) Uani 1 1 d . . . . .
H223 H 0.308073 1.076049 1.158625 0.065 Uiso 1 1 calc R U . . .
C224 C 0.29059(13) 1.09642(10) 1.09252(8) 0.0502(5) Uani 1 1 d . . . . .
H224 H 0.332691 1.123052 1.085182 0.060 Uiso 1 1 calc R U . . .
C225 C 0.24225(14) 1.08437(11) 1.06031(8) 0.0506(5) Uani 1 1 d . . . . .
H225 H 0.252664 1.104078 1.031113 0.061 Uiso 1 1 calc R U . . .
C226 C 0.11096(14) 0.98859(11) 1.20055(9) 0.0539(5) Uani 1 1 d . . . . .
H22A H 0.100536 0.974536 1.231877 0.081 Uiso 0.5 1 calc R U P . .
H22B H 0.094766 0.956022 1.183416 0.081 Uiso 0.5 1 calc R U P . .
H22C H 0.083499 1.028489 1.191690 0.081 Uiso 0.5 1 calc R U P . .
H22D H 0.085331 0.998162 1.172778 0.081 Uiso 0.5 1 calc R U P . .
H22E H 0.091101 1.016676 1.221240 0.081 Uiso 0.5 1 calc R U P . .
H22F H 0.102368 0.944209 1.212965 0.081 Uiso 0.5 1 calc R U P . .
C227 C 0.19739(14) 0.99932(11) 1.19201(9) 0.0554(6) Uani 1 1 d . . . . .
H227 H 0.226415 0.958521 1.198748 0.066 Uiso 1 1 calc R U . . .
C228 C 0.21888(15) 1.04703(11) 1.22156(9) 0.0608(7) Uani 1 1 d . . . . .
H22G H 0.210353 1.028762 1.252356 0.091 Uiso 0.5 1 calc R U P . .
H22H H 0.188078 1.085795 1.215316 0.091 Uiso 0.5 1 calc R U P . .
H22I H 0.272119 1.057379 1.216116 0.091 Uiso 0.5 1 calc R U P . .
H22J H 0.236680 1.085862 1.203503 0.091 Uiso 0.5 1 calc R U P . .
H22K H 0.258955 1.028829 1.240543 0.091 Uiso 0.5 1 calc R U P . .
H22L H 0.174914 1.057245 1.239743 0.091 Uiso 0.5 1 calc R U P . .
C239 C 0.22674(14) 0.21565(10) -0.04050(9) 0.0511(5) Uani 1 1 d . . . . .
C240 C 0.30223(12) 0.22787(10) -0.02290(8) 0.0479(5) Uani 1 1 d . . . . .
C241 C 0.30378(12) 0.26207(10) 0.01123(8) 0.0497(5) Uani 1 1 d . . . . .
H241 H 0.258912 0.280418 0.022213 0.060 Uiso 1 1 calc R U . . .
C242 C 0.37125(13) 0.26967(10) 0.02958(8) 0.0506(5) Uani 1 1 d . . . . .
C243 C 0.43602(13) 0.24200(10) 0.01602(8) 0.0491(5) Uani 1 1 d . . . . .
H243 H 0.481273 0.247628 0.030211 0.059 Uiso 1 1 calc R U . . .
C244 C 0.43721(13) 0.20462(10) -0.01918(8) 0.0480(5) Uani 1 1 d . . . . .
H244 H 0.483271 0.187986 -0.029963 0.058 Uiso 1 1 calc R U . . .
C245 C 0.37033(13) 0.19316(10) -0.03718(7) 0.0460(4) Uani 1 1 d . . . . .
H245 H 0.367738 0.164125 -0.057970 0.055 Uiso 1 1 calc R U . . .
C246 C 0.42792(14) 0.36329(10) 0.05544(8) 0.0504(5) Uani 1 1 d . . . . .
H24A H 0.405452 0.395305 0.033564 0.076 Uiso 0.5 1 calc R U P . .
H24B H 0.474076 0.345949 0.042777 0.076 Uiso 0.5 1 calc R U P . .
H24C H 0.439885 0.382992 0.081269 0.076 Uiso 0.5 1 calc R U P . .
H24D H 0.474157 0.354193 0.071509 0.076 Uiso 0.5 1 calc R U P . .
H24E H 0.405533 0.403548 0.062296 0.076 Uiso 0.5 1 calc R U P . .
H24F H 0.439723 0.366505 0.023805 0.076 Uiso 0.5 1 calc R U P . .
C247 C 0.37230(13) 0.30965(10) 0.06905(8) 0.0493(5) Uani 1 1 d . . . . .
H247 H 0.321045 0.326945 0.075815 0.059 Uiso 1 1 calc R U . . .
C248 C 0.40309(12) 0.26950(10) 0.10870(7) 0.0450(4) Uani 1 1 d . . . . .
H24G H 0.373289 0.230952 0.115874 0.067 Uiso 0.5 1 calc R U P . .
H24H H 0.400467 0.293713 0.133676 0.067 Uiso 0.5 1 calc R U P . .
H24I H 0.455549 0.257680 0.102354 0.067 Uiso 0.5 1 calc R U P . .
H24J H 0.446248 0.290612 0.118729 0.067 Uiso 0.5 1 calc R U P . .
H24K H 0.419070 0.227851 0.100926 0.067 Uiso 0.5 1 calc R U P . .
H24L H 0.363988 0.263883 0.132249 0.067 Uiso 0.5 1 calc R U P . .
Cd1 Cd -0.18031(2) 0.47359(2) 0.30613(2) 0.05343(5) Uani 1 1 d . . . . .
Cd2 Cd -0.17737(2) 0.37230(2) 0.42546(2) 0.05376(5) Uani 1 1 d . . . . .
Cd3 Cd 0.45632(2) 0.95015(2) 0.55652(2) 0.05156(5) Uani 1 1 d . . . . .
Cd4 Cd 0.70099(2) 0.37545(2) 0.91999(2) 0.06339(6) Uani 1 1 d . . . . .
Cd5 Cd 0.71106(2) 0.47510(2) 0.79898(2) 0.05298(5) Uani 1 1 d . . . . .
Cd6 Cd 0.03823(2) 1.06347(2) 0.94997(2) 0.05101(5) Uani 1 1 d . . . . .
N1 N -0.05787(11) 0.50441(9) 0.31347(7) 0.0490(4) Uani 1 1 d . . . . .
N2 N 0.46429(13) 0.96927(10) 0.42179(7) 0.0547(5) Uani 1 1 d . . . . .
N3 N 0.70094(11) 0.44276(8) 0.30661(6) 0.0451(4) Uani 1 1 d . . . . .
N4 N -0.05459(11) 0.39821(8) 0.42813(6) 0.0458(4) Uani 1 1 d . . . . .
N5 N 0.41804(11) 0.86095(10) 0.52698(7) 0.0523(5) Uani 1 1 d . . . . .
N6 N 0.69695(11) 0.34255(9) 0.41177(7) 0.0510(4) Uani 1 1 d . . . . .
N7 N 0.58360(10) 0.40531(9) 0.92467(7) 0.0459(4) Uani 1 1 d . . . . .
N8 N 0.02529(10) 0.85887(8) 1.02053(7) 0.0458(4) Uani 1 1 d . . . . .
N9 N -0.18288(10) 0.33711(9) 0.90675(6) 0.0458(4) Uani 1 1 d . . . . .
N10 N 0.58915(10) 0.50048(8) 0.80962(6) 0.0425(4) Uani 1 1 d . . . . .
N11 N -0.16333(10) 0.44446(8) 0.80165(6) 0.0448(4) Uani 1 1 d . . . . .
N12 N 0.08225(11) 0.97902(9) 0.91998(7) 0.0505(4) Uani 1 1 d . . . . .
O1 O -0.22512(9) 0.57918(7) 0.28263(5) 0.0465(3) Uani 1 1 d . . . . .
O2 O -0.18574(8) 0.52162(7) 0.23364(5) 0.0468(3) Uani 1 1 d . . . . .
O3 O -0.14678(9) 0.37872(8) 0.28246(5) 0.0489(3) Uani 1 1 d . . . . .
O4 O -0.14423(9) 0.35308(7) 0.35210(5) 0.0472(3) Uani 1 1 d . . . . .
O5 O -0.16268(9) 0.26389(7) 0.45229(6) 0.0496(3) Uani 1 1 d . . . . .
O6 O -0.17535(8) 0.32604(8) 0.50133(6) 0.0502(4) Uani 1 1 d . . . . .
O7 O -0.22555(9) 0.46563(8) 0.44592(6) 0.0516(4) Uani 1 1 d . . . . .
O8 O -0.20836(9) 0.50397(7) 0.37716(6) 0.0481(3) Uani 1 1 d . . . . .
O9 O 0.44737(10) 0.86174(9) 0.61211(6) 0.0569(4) Uani 1 1 d . . . . .
O10 O 0.39996(11) 0.94426(8) 0.62800(6) 0.0579(4) Uani 1 1 d . . . . .
O11 O 0.39883(9) 1.03589(8) 0.50565(6) 0.0531(4) Uani 1 1 d . . . . .
O12 O 0.42776(10) 1.08592(6) 0.44621(5) 0.0498(4) Uani 1 1 d . . . . .
O13 O 0.68783(9) 0.33790(7) 0.99512(6) 0.0484(3) Uani 1 1 d . . . . .
O14 O 0.66728(8) 0.26916(7) 0.94821(5) 0.0461(3) Uani 1 1 d . . . . .
O15 O 0.68035(9) 0.35731(7) 0.84859(5) 0.0463(3) Uani 1 1 d . . . . .
O16 O 0.68453(8) 0.38092(7) 0.77715(5) 0.0462(3) Uani 1 1 d . . . . .
O17 O 0.69462(9) 0.52515(7) 0.72736(5) 0.0469(3) Uani 1 1 d . . . . .
O18 O 0.74836(9) 0.58206(7) 0.76910(5) 0.0474(3) Uani 1 1 d . . . . .
O19 O 0.72636(9) 0.50323(7) 0.86870(6) 0.0475(3) Uani 1 1 d . . . . .
O20 O 0.75039(8) 0.47025(7) 0.93670(5) 0.0445(3) Uani 1 1 d . . . . .
O21 O -0.00848(8) 1.10179(7) 0.88113(5) 0.0470(3) Uani 1 1 d . . . . .
O22 O 0.09312(9) 1.13974(8) 0.89551(6) 0.0498(3) Uani 1 1 d . . . . .
O23 O 0.13493(9) 1.06215(7) 0.99735(6) 0.0511(4) Uani 1 1 d . . . . .
O24 O 0.07760(10) 0.99837(7) 1.04392(6) 0.0506(4) Uani 1 1 d . . . . .
O25 O 0.17726(8) 0.25071(7) -0.03533(6) 0.0465(3) Uani 1 1 d . . . . .
O26 O 0.22395(9) 0.18233(7) -0.07141(6) 0.0495(3) Uani 1 1 d . . . . .
H26A H 0.172090 0.178510 -0.080075 0.074 Uiso 1 1 d 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
C1 N1 1.279(3) . ?
C1 C2 1.463(3) . ?
C1 H1 0.9500 . ?
C2 C3 1.389(3) . ?
C2 H2 0.9500 . ?
C3 C4 1.381(3) . ?
C3 C6 1.491(3) . ?
C4 C5 1.441(3) . ?
C4 H4 0.9500 . ?
C5 N1 1.463(3) . ?
C5 H5 0.9500 . ?
C6 C7 1.325(3) . ?
C6 H6 0.9500 . ?
C7 C8 1.462(3) . ?
C7 H7 0.9500 . ?
C8 C13 1.355(3) . ?
C8 C9 1.369(3) . ?
C9 C10 1.428(3) . ?
C9 H9 0.9500 . ?
C10 C11 1.411(3) . ?
C10 C21 1.503(3) . ?
C11 C12 1.368(3) . ?
C11 H11 0.9500 . ?
C12 C13 1.420(3) . ?
C12 C14 1.434(3) . ?
C13 H13 0.9500 . ?
C14 C15 1.226(3) . ?
C14 H14 0.9500 . ?
C15 C18 1.545(3) . ?
C15 H15 0.9500 . ?
C16 N2 1.303(3) . ?
C16 C17 1.505(3) . ?
C16 H16 0.9500 . ?
C17 C18 1.327(4) . ?
C17 H17 0.9500 . ?
C18 C19 1.386(4) . ?
C19 C20 1.410(3) . ?
C19 H19 0.9500 . ?
C20 N2 1.341(3) . ?
C20 H20 0.9500 . ?
C21 C22 1.261(3) . ?
C22 C24 1.475(3) . ?
C23 N3 1.237(3) . ?
C23 C24 1.428(3) . ?
C23 H23 0.9500 . ?
C24 C25 1.372(3) . ?
C25 C26 1.333(3) . ?
C25 H25 0.9500 . ?
C26 C27 1.386(3) . ?
C26 H26 0.9500 . ?
C27 N3 1.362(3) . ?
C27 H27 0.9500 . ?
C28 C29 1.409(3) . ?
C28 N4 1.412(2) . ?
C28 H28 0.9500 . ?
C29 C30 1.356(3) . ?
C29 H29 0.9500 . ?
C30 C31 1.395(3) . ?
C30 C33 1.455(3) . ?
C31 C32 1.418(3) . ?
C31 H31 0.9500 . ?
C32 N4 1.388(2) . ?
C32 H32 0.9500 . ?
C33 C34 1.245(3) . ?
C33 H33 0.9500 . ?
C34 C35 1.508(3) . ?
C34 H34 0.9500 . ?
C35 C40 1.381(3) . ?
C35 C36 1.406(3) . ?
C36 C37 1.372(3) . ?
C36 H36 0.9500 . ?
C37 C48 1.313(3) . ?
C37 C38 1.413(3) . ?
C38 C39 1.432(3) . ?
C38 H38 0.9500 . ?
C39 C40 1.391(3) . ?
C39 C41 1.479(3) . ?
C40 H40 0.9500 . ?
C41 C42 1.179(3) . ?
C41 H41 0.9500 . ?
C42 C45 1.457(3) . ?
C42 H42 0.9500 . ?
C43 C44 1.390(3) . ?
C43 N5 1.393(3) . ?
C43 H43 0.9500 . ?
C44 C45 1.393(3) . ?
C44 H44 0.9500 . ?
C45 C46 1.416(3) . ?
C46 C47 1.317(3) . ?
C46 H46 0.9500 . ?
C47 N5 1.397(3) . ?
C47 H47 0.9500 . ?
C48 C49 1.173(3) . ?
C49 C51 1.380(4) . ?
C50 N6 1.311(3) . ?
C50 C51 1.324(3) . ?
C50 H50 0.9500 . ?
C51 C52 1.387(3) . ?
C52 C53 1.347(3) . ?
C52 H52 0.9500 . ?
C53 C54 1.335(3) . ?
C53 H53 0.9500 . ?
C54 N6 1.419(3) . ?
C54 H54 0.9500 . ?
C55 O2 1.242(2) . ?
C55 O1 1.256(3) . ?
C55 C56 1.520(3) . ?
C55 Cd1 2.710(3) . ?
C56 C57 1.3900 . ?
C56 C61 1.3900 . ?
C57 C58 1.3900 . ?
C57 H57 0.9500 . ?
C58 C59 1.3900 . ?
C58 H58 0.9500 . ?
C59 C60 1.3900 . ?
C59 H59 0.9500 . ?
C60 C61 1.3900 . ?
C60 C63 1.518(2) . ?
C61 H61 0.9500 . ?
C62 C63 1.511(3) . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C62 H62D 0.9800 . ?
C62 H62E 0.9800 . ?
C62 H62F 0.9800 . ?
C63 C64 1.385(3) . ?
C63 H63 1.0000 . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C64 H64D 0.9800 . ?
C64 H64E 0.9800 . ?
C64 H64F 0.9800 . ?
C65 O4 1.194(3) . ?
C65 O3 1.264(3) . ?
C65 C66 1.390(3) . ?
C66 C71 1.371(3) . ?
C66 C67 1.377(3) . ?
C67 C68 1.404(3) . ?
C67 H67 0.9500 . ?
C68 C69 1.361(3) . ?
C68 H68 0.9500 . ?
C69 C70 1.458(4) . ?
C69 H69 0.9500 . ?
C70 C71 1.432(3) . ?
C70 C73 1.474(3) . ?
C71 H71 0.9500 . ?
C72 C73 1.453(3) . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
C72 H72D 0.9800 . ?
C72 H72E 0.9800 . ?
C72 H72F 0.9800 . ?
C73 C74 1.508(3) . ?
C73 H73 1.0000 . ?
C74 H74A 0.9800 . ?
C74 H74B 0.9800 . ?
C74 H74C 0.9800 . ?
C74 H74D 0.9800 . ?
C74 H74E 0.9800 . ?
C74 H74F 0.9800 . ?
C75 O5 1.212(3) . ?
C75 O6 1.288(3) . ?
C75 C76 1.524(3) . ?
C76 C77 1.3900 . ?
C76 C81 1.3900 . ?
C77 C78 1.3900 . ?
C77 H77 0.9500 . ?
C78 C79 1.3900 . ?
C78 C83 1.523(3) . ?
C79 C80 1.3900 . ?
C79 H79 0.9500 . ?
C80 C81 1.3900 . ?
C80 H80 0.9500 . ?
C81 H81 0.9500 . ?
C82 C83 1.534(4) . ?
C82 H82A 0.9800 . ?
C82 H82B 0.9800 . ?
C82 H82C 0.9800 . ?
C82 H82D 0.9800 . ?
C82 H82E 0.9800 . ?
C82 H82F 0.9800 . ?
C83 C84 1.492(3) . ?
C83 H83 1.0000 . ?
C84 H84A 0.9800 . ?
C84 H84B 0.9800 . ?
C84 H84C 0.9800 . ?
C84 H84D 0.9800 . ?
C84 H84E 0.9800 . ?
C84 H84F 0.9800 . ?
C85 O8 1.177(3) . ?
C85 O7 1.264(3) . ?
C85 C86 1.486(3) . ?
C86 C87 1.3900 . ?
C86 C91 1.3900 . ?
C87 C88 1.3900 . ?
C87 H87 0.9500 . ?
C88 C89 1.3900 . ?
C88 H88 0.9500 . ?
C89 C90 1.3900 . ?
C89 H89 0.9500 . ?
C90 C91 1.3900 . ?
C90 C93 1.477(3) . ?
C91 H91 0.9500 . ?
C92 C93 1.525(4) . ?
C92 H92A 0.9800 . ?
C92 H92B 0.9800 . ?
C92 H92C 0.9800 . ?
C92 H92D 0.9800 . ?
C92 H92E 0.9800 . ?
C92 H92F 0.9800 . ?
C93 C94 1.526(3) . ?
C93 H93 1.0000 . ?
C94 H94A 0.9800 . ?
C94 H94B 0.9800 . ?
C94 H94C 0.9800 . ?
C94 H94D 0.9800 . ?
C94 H94E 0.9800 . ?
C94 H94F 0.9800 . ?
C95 O9 1.182(3) . ?
C95 O10 1.227(3) . ?
C95 C96 1.542(4) . ?
C96 C101 1.319(3) . ?
C96 C97 1.434(4) . ?
C97 C98 1.377(4) . ?
C97 H97 0.9500 . ?
C98 C99 1.369(3) . ?
C98 H98 0.9500 . ?
C99 C100 1.412(3) . ?
C99 H99 0.9500 . ?
C100 C101 1.445(4) . ?
C100 C103 1.453(3) . ?
C101 H101 0.9500 . ?
C102 C103 1.580(3) . ?
C102 H10A 0.9800 . ?
C102 H10B 0.9800 . ?
C102 H10C 0.9800 . ?
C102 H10D 0.9800 . ?
C102 H10E 0.9800 . ?
C102 H10F 0.9800 . ?
C103 C104 1.582(4) . ?
C103 H103 1.0000 . ?
C104 H10G 0.9800 . ?
C104 H10H 0.9800 . ?
C104 H10I 0.9800 . ?
C104 H10J 0.9800 . ?
C104 H10K 0.9800 . ?
C104 H10L 0.9800 . ?
C105 O11 1.264(3) . ?
C105 O12 1.354(3) . ?
C105 C106 1.519(4) . ?
C106 C111 1.360(4) . ?
C106 C107 1.391(3) . ?
C107 C108 1.406(4) . ?
C107 H107 0.9500 . ?
C108 C109 1.400(4) . ?
C108 C113 1.518(3) . ?
C109 C110 1.404(3) . ?
C109 H109 0.9500 . ?
C110 C111 1.392(3) . ?
C110 H110 0.9500 . ?
C111 H111 0.9500 . ?
C112 C113 1.522(3) . ?
C112 H11A 0.9800 . ?
C112 H11B 0.9800 . ?
C112 H11C 0.9800 . ?
C112 H11D 0.9800 . ?
C112 H11E 0.9800 . ?
C112 H11F 0.9800 . ?
C113 C114 1.523(4) . ?
C113 H113 1.0000 . ?
C114 H11G 0.9800 . ?
C114 H11H 0.9800 . ?
C114 H11I 0.9800 . ?
C114 H11J 0.9800 . ?
C114 H11K 0.9800 . ?
C114 H11L 0.9800 . ?
C115 C116 1.372(3) . ?
C115 N7 1.417(3) . ?
C115 H115 0.9500 . ?
C116 C117 1.406(3) . ?
C116 H116 0.9500 . ?
C117 C118 1.385(3) . ?
C117 C120 1.506(3) . ?
C118 C119 1.351(3) . ?
C118 H118 0.9500 . ?
C119 N7 1.386(3) . ?
C119 H119 0.9500 . ?
C120 C121 1.224(3) . ?
C120 H120 0.9500 . ?
C121 C122 1.500(3) . ?
C121 H121 0.9500 . ?
C122 C123 1.396(3) . ?
C122 C127 1.403(3) . ?
C123 C124 1.353(3) . ?
C123 H123 0.9500 . ?
C124 C125 1.386(3) . ?
C124 C135 1.469(3) . ?
C125 C126 1.374(3) . ?
C125 H125 0.9500 . ?
C126 C127 1.388(3) . ?
C126 C128 1.525(3) . ?
C127 H127 0.9500 . ?
C128 C129 1.341(3) . ?
C128 H128 0.9500 . ?
C129 C132 1.488(3) . ?
C129 H129 0.9500 . ?
C130 N8 1.367(3) . ?
C130 C131 1.443(2) . ?
C130 H130 0.9500 . ?
C131 C132 1.481(3) . ?
C131 H131 0.9500 . ?
C132 C133 1.361(3) . ?
C133 C134 1.476(3) . ?
C133 H133 0.9500 . ?
C134 N8 1.391(3) . ?
C134 H134 0.9500 . ?
C135 C136 1.161(3) . ?
C136 C138 1.478(3) . ?
C137 C138 1.396(3) . ?
C137 N9 1.399(3) . ?
C137 H137 0.9500 . ?
C138 C139 1.431(3) . ?
C139 C140 1.361(3) . ?
C139 H139 0.9500 . ?
C140 C141 1.417(3) . ?
C140 H140 0.9500 . ?
C141 N9 1.381(3) . ?
C141 H141 0.9500 . ?
C142 C143 1.330(3) . ?
C142 N10 1.432(3) . ?
C142 H142 0.9500 . ?
C143 C144 1.422(3) . ?
C143 H143 0.9500 . ?
C144 C145 1.387(3) . ?
C144 C147 1.466(3) . ?
C145 C146 1.382(3) . ?
C145 H145 0.9500 . ?
C146 N10 1.328(3) . ?
C146 H146 0.9500 . ?
C147 C148 1.310(3) . ?
C147 H147 0.9500 . ?
C148 C149 1.475(3) . ?
C148 H148 0.9500 . ?
C149 C154 1.368(3) . ?
C149 C150 1.409(3) . ?
C150 C151 1.459(3) . ?
C150 H150 0.9500 . ?
C151 C152 1.381(3) . ?
C151 C162 1.413(3) . ?
C152 C153 1.375(3) . ?
C152 H152 0.9500 . ?
C153 C154 1.315(3) . ?
C153 C155 1.486(3) . ?
C154 H154 0.9500 . ?
C155 C156 1.309(3) . ?
C155 H155 0.9500 . ?
C156 C159 1.442(3) . ?
C156 H156 0.9500 . ?
C157 C158 1.405(3) . ?
C157 N12 1.447(3) . ?
C157 H157 0.9500 . ?
C158 C159 1.368(3) . ?
C158 H158 0.9500 . ?
C159 C160 1.414(4) . ?
C160 C161 1.436(3) . ?
C160 H160 0.9500 . ?
C161 N12 1.340(3) . ?
C161 H161 0.9500 . ?
C162 C163 1.161(3) . ?
C163 C165 1.365(3) . ?
C164 N11 1.339(3) . ?
C164 C165 1.439(3) . ?
C164 H164 0.9500 . ?
C165 C166 1.403(3) . ?
C166 C167 1.340(3) . ?
C166 H166 0.9500 . ?
C167 C168 1.425(3) . ?
C167 H167 0.9500 . ?
C168 N11 1.413(2) . ?
C168 H168 0.9500 . ?
C169 O14 1.149(3) . ?
C169 O13 1.398(3) . ?
C169 C170 1.448(3) . ?
C169 Cd4 2.690(3) . ?
C170 C171 1.375(4) . ?
C170 C175 1.400(3) . ?
C171 C172 1.352(3) . ?
C171 H171 0.9500 . ?
C172 C173 1.407(3) . ?
C172 H172 0.9500 . ?
C173 C174 1.448(4) . ?
C173 H173 0.9500 . ?
C174 C175 1.357(3) . ?
C174 C177 1.497(3) . ?
C175 H175 0.9500 . ?
C176 C177 1.449(3) . ?
C176 H17A 0.9800 . ?
C176 H17B 0.9800 . ?
C176 H17C 0.9800 . ?
C176 H17D 0.9800 . ?
C176 H17E 0.9800 . ?
C176 H17F 0.9800 . ?
C177 C178 1.542(3) . ?
C177 H177 1.0000 . ?
C178 H17G 0.9800 . ?
C178 H17H 0.9800 . ?
C178 H17I 0.9800 . ?
C178 H17J 0.9800 . ?
C178 H17K 0.9800 . ?
C178 H17L 0.9800 . ?
C179 O16 1.241(3) . ?
C179 O15 1.267(3) . ?
C179 C180 1.445(3) . ?
C180 C181 1.344(3) . ?
C180 C185 1.468(3) . ?
C181 C182 1.388(3) . ?
C181 H181 0.9500 . ?
C182 C187 1.451(3) . ?
C182 C183 1.466(4) . ?
C183 C184 1.449(4) . ?
C183 H183 0.9500 . ?
C184 C185 1.386(3) . ?
C184 H184 0.9500 . ?
C185 H185 0.9500 . ?
C186 C187 1.511(3) . ?
C186 H18A 0.9800 . ?
C186 H18B 0.9800 . ?
C186 H18C 0.9800 . ?
C186 H18D 0.9800 . ?
C186 H18E 0.9800 . ?
C186 H18F 0.9800 . ?
C187 C188 1.578(3) . ?
C187 H187 1.0000 . ?
C188 H18G 0.9800 . ?
C188 H18H 0.9800 . ?
C188 H18I 0.9800 . ?
C188 H18J 0.9800 . ?
C188 H18K 0.9800 . ?
C188 H18L 0.9800 . ?
C189 O18 1.195(3) . ?
C189 O17 1.265(2) . ?
C189 C190 1.421(3) . ?
C189 Cd5 2.729(3) . ?
C190 C191 1.419(3) . ?
C190 C195 1.430(3) . ?
C191 C192 1.469(4) . ?
C191 H191 0.9500 . ?
C192 C193 1.399(4) . ?
C192 C197 1.504(3) . ?
C193 C194 1.346(3) . ?
C193 H193 0.9500 . ?
C194 C195 1.416(3) . ?
C194 H194 0.9500 . ?
C195 H195 0.9500 . ?
C196 C197 1.459(4) . ?
C196 H19A 0.9800 . ?
C196 H19B 0.9800 . ?
C196 H19C 0.9800 . ?
C196 H19D 0.9800 . ?
C196 H19E 0.9800 . ?
C196 H19F 0.9800 . ?
C197 C198 1.447(4) . ?
C197 H197 1.0000 . ?
C198 H19G 0.9800 . ?
C198 H19H 0.9800 . ?
C198 H19I 0.9800 . ?
C198 H19J 0.9800 . ?
C198 H19K 0.9800 . ?
C198 H19L 0.9800 . ?
C199 O20 1.143(3) . ?
C199 O19 1.253(3) . ?
C199 C200 1.521(3) . ?
C200 C205 1.388(4) . ?
C200 C201 1.430(3) . ?
C201 C202 1.402(3) . ?
C201 H201 0.9500 . ?
C202 C203 1.347(4) . ?
C202 C207 1.521(3) . ?
C203 C204 1.375(3) . ?
C203 H203 0.9500 . ?
C204 C205 1.413(3) . ?
C204 H204 0.9500 . ?
C205 H205 0.9500 . ?
C206 C207 1.458(4) . ?
C206 H20A 0.9800 . ?
C206 H20B 0.9800 . ?
C206 H20C 0.9800 . ?
C206 H20D 0.9800 . ?
C206 H20E 0.9800 . ?
C206 H20F 0.9800 . ?
C207 C208 1.490(3) . ?
C207 H207 1.0000 . ?
C208 H20G 0.9800 . ?
C208 H20H 0.9800 . ?
C208 H20I 0.9800 . ?
C208 H20J 0.9800 . ?
C208 H20K 0.9800 . ?
C208 H20L 0.9800 . ?
C209 O22 1.176(3) . ?
C209 O21 1.360(3) . ?
C209 C210 1.417(4) . ?
C210 C211 1.399(3) . ?
C210 C215 1.405(3) . ?
C211 C212 1.343(4) . ?
C211 H211 0.9500 . ?
C212 C213 1.432(3) . ?
C212 C217 1.545(3) . ?
C213 C214 1.339(3) . ?
C213 H213 0.9500 . ?
C214 C215 1.406(3) . ?
C214 H214 0.9500 . ?
C215 H215 0.9500 . ?
C216 C217 1.450(3) . ?
C216 H21A 0.9800 . ?
C216 H21B 0.9800 . ?
C216 H21C 0.9800 . ?
C216 H21D 0.9800 . ?
C216 H21E 0.9800 . ?
C216 H21F 0.9800 . ?
C217 C218 1.487(3) . ?
C217 H217 1.0000 . ?
C218 H21G 0.9800 . ?
C218 H21H 0.9800 . ?
C218 H21I 0.9800 . ?
C218 H21J 0.9800 . ?
C218 H21K 0.9800 . ?
C218 H21L 0.9800 . ?
C219 O23 1.162(3) . ?
C219 O24 1.241(3) . ?
C219 C220 1.470(4) . ?
C220 C225 1.386(3) . ?
C220 C221 1.412(4) . ?
C221 C222 1.413(4) . ?
C221 H221 0.9500 . ?
C222 C223 1.352(3) . ?
C222 C227 1.516(4) . ?
C223 C224 1.405(4) . ?
C223 H223 0.9500 . ?
C224 C225 1.393(4) . ?
C224 H224 0.9500 . ?
C225 H225 0.9500 . ?
C226 C227 1.567(3) . ?
C226 H22A 0.9800 . ?
C226 H22B 0.9800 . ?
C226 H22C 0.9800 . ?
C226 H22D 0.9800 . ?
C226 H22E 0.9800 . ?
C226 H22F 0.9800 . ?
C227 C228 1.516(4) . ?
C227 H227 1.0000 . ?
C228 H22G 0.9800 . ?
C228 H22H 0.9800 . ?
C228 H22I 0.9800 . ?
C228 H22J 0.9800 . ?
C228 H22K 0.9800 . ?
C228 H22L 0.9800 . ?
C239 O25 1.160(3) . ?
C239 O26 1.263(3) . ?
C239 C240 1.511(3) . ?
C240 C241 1.357(3) . ?
C240 C245 1.486(3) . ?
C241 C242 1.371(3) . ?
C241 H241 0.9500 . ?
C242 C243 1.358(3) . ?
C242 C247 1.574(4) . ?
C243 C244 1.426(3) . ?
C243 H243 0.9500 . ?
C244 C245 1.375(3) . ?
C244 H244 0.9500 . ?
C245 H245 0.9500 . ?
C246 C247 1.529(3) . ?
C246 H24A 0.9800 . ?
C246 H24B 0.9800 . ?
C246 H24C 0.9800 . ?
C246 H24D 0.9800 . ?
C246 H24E 0.9800 . ?
C246 H24F 0.9800 . ?
C247 C248 1.505(3) . ?
C247 H247 1.0000 . ?
C248 H24G 0.9800 . ?
C248 H24H 0.9800 . ?
C248 H24I 0.9800 . ?
C248 H24J 0.9800 . ?
C248 H24K 0.9800 . ?
C248 H24L 0.9800 . ?
Cd1 N3 2.2264(19) 1_455 ?
Cd1 O3 2.2920(16) . ?
Cd1 N1 2.319(2) . ?
Cd1 O2 2.326(3) . ?
Cd1 O1 2.3896(16) . ?
Cd1 O8 2.390(3) . ?
Cd2 N4 2.2739(19) . ?
Cd2 O7 2.2969(18) . ?
Cd2 O5 2.3493(16) . ?
Cd2 O4 2.394(3) . ?
Cd2 O6 2.406(3) . ?
Cd2 N6 2.408(2) 1_455 ?
Cd3 O12 2.1869(17) 2_676 ?
Cd3 N5 2.336(2) . ?
Cd3 O9 2.364(2) . ?
Cd3 O10 2.366(3) . ?
Cd3 N2 2.424(2) 2_676 ?
Cd3 O11 2.466(2) . ?
Cd4 N7 2.1746(19) . ?
Cd4 N9 2.2458(18) 1_655 ?
Cd4 O15 2.326(3) . ?
Cd4 O13 2.343(3) . ?
Cd4 O20 2.3434(16) . ?
Cd4 O14 2.3851(17) . ?
Cd5 N10 2.2455(19) . ?
Cd5 O16 2.2606(16) . ?
Cd5 N11 2.3164(18) 1_655 ?
Cd5 O19 2.331(3) . ?
Cd5 O17 2.338(3) . ?
Cd5 O18 2.4268(17) . ?
Cd6 N12 2.237(2) . ?
Cd6 N8 2.2489(18) 2_577 ?
Cd6 O23 2.300(2) . ?
Cd6 O21 2.342(3) . ?
Cd6 O22 2.361(2) . ?
Cd6 O24 2.4566(17) 2_577 ?
O26 H26A 0.9800 . ?

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
N1 C1 C2 120.7(2) . . ?
N1 C1 H1 119.7 . . ?
C2 C1 H1 119.7 . . ?
C3 C2 C1 119.5(2) . . ?
C3 C2 H2 120.3 . . ?
C1 C2 H2 120.3 . . ?
C4 C3 C2 119.4(2) . . ?
C4 C3 C6 119.4(2) . . ?
C2 C3 C6 118.9(2) . . ?
C3 C4 C5 121.3(2) . . ?
C3 C4 H4 119.4 . . ?
C5 C4 H4 119.4 . . ?
C4 C5 N1 115.9(2) . . ?
C4 C5 H5 122.1 . . ?
N1 C5 H5 122.1 . . ?
C7 C6 C3 124.6(2) . . ?
C7 C6 H6 117.7 . . ?
C3 C6 H6 117.7 . . ?
C6 C7 C8 123.8(2) . . ?
C6 C7 H7 118.1 . . ?
C8 C7 H7 118.1 . . ?
C13 C8 C9 124.7(2) . . ?
C13 C8 C7 115.98(19) . . ?
C9 C8 C7 119.2(2) . . ?
C8 C9 C10 116.9(2) . . ?
C8 C9 H9 121.6 . . ?
C10 C9 H9 121.6 . . ?
C11 C10 C9 118.9(2) . . ?
C11 C10 C21 119.9(2) . . ?
C9 C10 C21 120.9(2) . . ?
C12 C11 C10 122.1(2) . . ?
C12 C11 H11 119.0 . . ?
C10 C11 H11 119.0 . . ?
C11 C12 C13 118.3(2) . . ?
C11 C12 C14 121.4(2) . . ?
C13 C12 C14 120.22(18) . . ?
C8 C13 C12 119.15(18) . . ?
C8 C13 H13 120.4 . . ?
C12 C13 H13 120.4 . . ?
C15 C14 C12 149.5(3) . . ?
C15 C14 H14 105.3 . . ?
C12 C14 H14 105.3 . . ?
C14 C15 C18 129.0(3) . . ?
C14 C15 H15 115.5 . . ?
C18 C15 H15 115.5 . . ?
N2 C16 C17 116.1(2) . . ?
N2 C16 H16 121.9 . . ?
C17 C16 H16 121.9 . . ?
C18 C17 C16 115.5(2) . . ?
C18 C17 H17 122.3 . . ?
C16 C17 H17 122.3 . . ?
C17 C18 C19 128.7(2) . . ?
C17 C18 C15 115.3(2) . . ?
C19 C18 C15 115.6(2) . . ?
C18 C19 C20 111.8(3) . . ?
C18 C19 H19 124.1 . . ?
C20 C19 H19 124.1 . . ?
N2 C20 C19 122.5(2) . . ?
N2 C20 H20 118.7 . . ?
C19 C20 H20 118.7 . . ?
C22 C21 C10 174.6(2) . . ?
C21 C22 C24 178.2(2) . . ?
N3 C23 C24 127.8(2) . . ?
N3 C23 H23 116.1 . . ?
C24 C23 H23 116.1 . . ?
C25 C24 C23 112.5(2) . . ?
C25 C24 C22 123.8(2) . . ?
C23 C24 C22 123.6(2) . . ?
C26 C25 C24 123.0(2) . . ?
C26 C25 H25 118.5 . . ?
C24 C25 H25 118.5 . . ?
C25 C26 C27 117.8(2) . . ?
C25 C26 H26 121.1 . . ?
C27 C26 H26 121.1 . . ?
N3 C27 C26 121.7(2) . . ?
N3 C27 H27 119.2 . . ?
C26 C27 H27 119.2 . . ?
C29 C28 N4 115.6(2) . . ?
C29 C28 H28 122.2 . . ?
N4 C28 H28 122.2 . . ?
C30 C29 C28 123.6(2) . . ?
C30 C29 H29 118.2 . . ?
C28 C29 H29 118.2 . . ?
C29 C30 C31 121.5(2) . . ?
C29 C30 C33 122.7(2) . . ?
C31 C30 C33 115.9(2) . . ?
C30 C31 C32 116.1(2) . . ?
C30 C31 H31 122.0 . . ?
C32 C31 H31 122.0 . . ?
N4 C32 C31 122.3(2) . . ?
N4 C32 H32 118.9 . . ?
C31 C32 H32 118.9 . . ?
C34 C33 C30 131.4(2) . . ?
C34 C33 H33 114.3 . . ?
C30 C33 H33 114.3 . . ?
C33 C34 C35 122.8(2) . . ?
C33 C34 H34 118.6 . . ?
C35 C34 H34 118.6 . . ?
C40 C35 C36 116.8(2) . . ?
C40 C35 C34 119.4(2) . . ?
C36 C35 C34 123.5(2) . . ?
C37 C36 C35 124.9(2) . . ?
C37 C36 H36 117.6 . . ?
C35 C36 H36 117.6 . . ?
C48 C37 C36 122.7(2) . . ?
C48 C37 C38 121.8(2) . . ?
C36 C37 C38 115.5(2) . . ?
C37 C38 C39 123.0(2) . . ?
C37 C38 H38 118.5 . . ?
C39 C38 H38 118.5 . . ?
C40 C39 C38 116.2(2) . . ?
C40 C39 C41 120.40(18) . . ?
C38 C39 C41 123.1(2) . . ?
C35 C40 C39 123.4(2) . . ?
C35 C40 H40 118.3 . . ?
C39 C40 H40 118.3 . . ?
C42 C41 C39 128.5(2) . . ?
C42 C41 H41 115.7 . . ?
C39 C41 H41 115.7 . . ?
C41 C42 C45 130.7(2) . . ?
C41 C42 H42 114.7 . . ?
C45 C42 H42 114.7 . . ?
C44 C43 N5 118.2(2) . . ?
C44 C43 H43 120.9 . . ?
N5 C43 H43 120.9 . . ?
C43 C44 C45 120.8(2) . . ?
C43 C44 H44 119.6 . . ?
C45 C44 H44 119.6 . . ?
C44 C45 C46 118.4(2) . . ?
C44 C45 C42 118.1(2) . . ?
C46 C45 C42 123.5(2) . . ?
C47 C46 C45 121.3(2) . . ?
C47 C46 H46 119.3 . . ?
C45 C46 H46 119.3 . . ?
C46 C47 N5 120.6(2) . . ?
C46 C47 H47 119.7 . . ?
N5 C47 H47 119.7 . . ?
C49 C48 C37 176.7(3) . . ?
C48 C49 C51 171.7(3) . . ?
N6 C50 C51 121.0(2) . . ?
N6 C50 H50 119.5 . . ?
C51 C50 H50 119.5 . . ?
C50 C51 C49 124.0(2) . . ?
C50 C51 C52 126.2(2) . . ?
C49 C51 C52 109.8(2) . . ?
C53 C52 C51 112.4(2) . . ?
C53 C52 H52 123.8 . . ?
C51 C52 H52 123.8 . . ?
C54 C53 C52 123.0(2) . . ?
C54 C53 H53 118.5 . . ?
C52 C53 H53 118.5 . . ?
C53 C54 N6 121.81(19) . . ?
C53 C54 H54 119.1 . . ?
N6 C54 H54 119.1 . . ?
O2 C55 O1 118.9(2) . . ?
O2 C55 C56 120.1(2) . . ?
O1 C55 C56 120.30(19) . . ?
O2 C55 Cd1 58.93(13) . . ?
O1 C55 Cd1 61.86(13) . . ?
C56 C55 Cd1 174.23(13) . . ?
C57 C56 C61 120.0 . . ?
C57 C56 C55 122.00(12) . . ?
C61 C56 C55 117.99(12) . . ?
C58 C57 C56 120.0 . . ?
C58 C57 H57 120.0 . . ?
C56 C57 H57 120.0 . . ?
C57 C58 C59 120.0 . . ?
C57 C58 H58 120.0 . . ?
C59 C58 H58 120.0 . . ?
C60 C59 C58 120.0 . . ?
C60 C59 H59 120.0 . . ?
C58 C59 H59 120.0 . . ?
C59 C60 C61 120.0 . . ?
C59 C60 C63 120.10(13) . . ?
C61 C60 C63 119.47(14) . . ?
C60 C61 C56 120.0 . . ?
C60 C61 H61 120.0 . . ?
C56 C61 H61 120.0 . . ?
C63 C62 H62A 109.5 . . ?
C63 C62 H62B 109.5 . . ?
H62A C62 H62B 109.5 . . ?
C63 C62 H62C 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C63 C62 H62D 109.5 . . ?
H62A C62 H62D 141.1 . . ?
H62B C62 H62D 56.3 . . ?
H62C C62 H62D 56.3 . . ?
C63 C62 H62E 109.5 . . ?
H62A C62 H62E 56.3 . . ?
H62B C62 H62E 141.1 . . ?
H62C C62 H62E 56.3 . . ?
H62D C62 H62E 109.5 . . ?
C63 C62 H62F 109.5 . . ?
H62A C62 H62F 56.3 . . ?
H62B C62 H62F 56.3 . . ?
H62C C62 H62F 141.1 . . ?
H62D C62 H62F 109.5 . . ?
H62E C62 H62F 109.5 . . ?
C64 C63 C62 119.2(2) . . ?
C64 C63 C60 110.95(18) . . ?
C62 C63 C60 109.51(19) . . ?
C64 C63 H63 105.3 . . ?
C62 C63 H63 105.3 . . ?
C60 C63 H63 105.3 . . ?
C63 C64 H64A 109.5 . . ?
C63 C64 H64B 109.5 . . ?
H64A C64 H64B 109.5 . . ?
C63 C64 H64C 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C63 C64 H64D 109.5 . . ?
H64A C64 H64D 141.1 . . ?
H64B C64 H64D 56.3 . . ?
H64C C64 H64D 56.3 . . ?
C63 C64 H64E 109.5 . . ?
H64A C64 H64E 56.3 . . ?
H64B C64 H64E 141.1 . . ?
H64C C64 H64E 56.3 . . ?
H64D C64 H64E 109.5 . . ?
C63 C64 H64F 109.5 . . ?
H64A C64 H64F 56.3 . . ?
H64B C64 H64F 56.3 . . ?
H64C C64 H64F 141.1 . . ?
H64D C64 H64F 109.5 . . ?
H64E C64 H64F 109.5 . . ?
O4 C65 O3 120.9(2) . . ?
O4 C65 C66 116.4(2) . . ?
O3 C65 C66 122.7(2) . . ?
C71 C66 C67 117.5(2) . . ?
C71 C66 C65 126.3(2) . . ?
C67 C66 C65 116.2(2) . . ?
C66 C67 C68 124.1(2) . . ?
C66 C67 H67 117.9 . . ?
C68 C67 H67 117.9 . . ?
C69 C68 C67 119.0(3) . . ?
C69 C68 H68 120.5 . . ?
C67 C68 H68 120.5 . . ?
C68 C69 C70 118.9(2) . . ?
C68 C69 H69 120.6 . . ?
C70 C69 H69 120.6 . . ?
C71 C70 C69 118.6(2) . . ?
C71 C70 C73 119.4(2) . . ?
C69 C70 C73 121.6(2) . . ?
C66 C71 C70 121.0(2) . . ?
C66 C71 H71 119.5 . . ?
C70 C71 H71 119.5 . . ?
C73 C72 H72A 109.5 . . ?
C73 C72 H72B 109.5 . . ?
H72A C72 H72B 109.5 . . ?
C73 C72 H72C 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
C73 C72 H72D 109.5 . . ?
H72A C72 H72D 141.1 . . ?
H72B C72 H72D 56.3 . . ?
H72C C72 H72D 56.3 . . ?
C73 C72 H72E 109.5 . . ?
H72A C72 H72E 56.3 . . ?
H72B C72 H72E 141.1 . . ?
H72C C72 H72E 56.3 . . ?
H72D C72 H72E 109.5 . . ?
C73 C72 H72F 109.5 . . ?
H72A C72 H72F 56.3 . . ?
H72B C72 H72F 56.3 . . ?
H72C C72 H72F 141.1 . . ?
H72D C72 H72F 109.5 . . ?
H72E C72 H72F 109.5 . . ?
C72 C73 C70 107.9(2) . . ?
C72 C73 C74 108.4(2) . . ?
C70 C73 C74 108.9(2) . . ?
C72 C73 H73 110.5 . . ?
C70 C73 H73 110.5 . . ?
C74 C73 H73 110.5 . . ?
C73 C74 H74A 109.5 . . ?
C73 C74 H74B 109.5 . . ?
H74A C74 H74B 109.5 . . ?
C73 C74 H74C 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
C73 C74 H74D 109.5 . . ?
H74A C74 H74D 141.1 . . ?
H74B C74 H74D 56.3 . . ?
H74C C74 H74D 56.3 . . ?
C73 C74 H74E 109.5 . . ?
H74A C74 H74E 56.3 . . ?
H74B C74 H74E 141.1 . . ?
H74C C74 H74E 56.3 . . ?
H74D C74 H74E 109.5 . . ?
C73 C74 H74F 109.5 . . ?
H74A C74 H74F 56.3 . . ?
H74B C74 H74F 56.3 . . ?
H74C C74 H74F 141.1 . . ?
H74D C74 H74F 109.5 . . ?
H74E C74 H74F 109.5 . . ?
O5 C75 O6 117.4(2) . . ?
O5 C75 C76 127.11(19) . . ?
O6 C75 C76 115.39(19) . . ?
C77 C76 C81 120.0 . . ?
C77 C76 C75 113.45(13) . . ?
C81 C76 C75 126.55(13) . . ?
C76 C77 C78 120.0 . . ?
C76 C77 H77 120.0 . . ?
C78 C77 H77 120.0 . . ?
C79 C78 C77 120.0 . . ?
C79 C78 C83 117.62(13) . . ?
C77 C78 C83 122.05(14) . . ?
C78 C79 C80 120.0 . . ?
C78 C79 H79 120.0 . . ?
C80 C79 H79 120.0 . . ?
C81 C80 C79 120.0 . . ?
C81 C80 H80 120.0 . . ?
C79 C80 H80 120.0 . . ?
C80 C81 C76 120.0 . . ?
C80 C81 H81 120.0 . . ?
C76 C81 H81 120.0 . . ?
C83 C82 H82A 109.5 . . ?
C83 C82 H82B 109.5 . . ?
H82A C82 H82B 109.5 . . ?
C83 C82 H82C 109.5 . . ?
H82A C82 H82C 109.5 . . ?
H82B C82 H82C 109.5 . . ?
C83 C82 H82D 109.5 . . ?
H82A C82 H82D 141.1 . . ?
H82B C82 H82D 56.3 . . ?
H82C C82 H82D 56.3 . . ?
C83 C82 H82E 109.5 . . ?
H82A C82 H82E 56.3 . . ?
H82B C82 H82E 141.1 . . ?
H82C C82 H82E 56.3 . . ?
H82D C82 H82E 109.5 . . ?
C83 C82 H82F 109.5 . . ?
H82A C82 H82F 56.3 . . ?
H82B C82 H82F 56.3 . . ?
H82C C82 H82F 141.1 . . ?
H82D C82 H82F 109.5 . . ?
H82E C82 H82F 109.5 . . ?
C84 C83 C78 110.10(18) . . ?
C84 C83 C82 108.6(2) . . ?
C78 C83 C82 107.43(19) . . ?
C84 C83 H83 110.2 . . ?
C78 C83 H83 110.2 . . ?
C82 C83 H83 110.2 . . ?
C83 C84 H84A 109.5 . . ?
C83 C84 H84B 109.5 . . ?
H84A C84 H84B 109.5 . . ?
C83 C84 H84C 109.5 . . ?
H84A C84 H84C 109.5 . . ?
H84B C84 H84C 109.5 . . ?
C83 C84 H84D 109.5 . . ?
H84A C84 H84D 141.1 . . ?
H84B C84 H84D 56.3 . . ?
H84C C84 H84D 56.3 . . ?
C83 C84 H84E 109.5 . . ?
H84A C84 H84E 56.3 . . ?
H84B C84 H84E 141.1 . . ?
H84C C84 H84E 56.3 . . ?
H84D C84 H84E 109.5 . . ?
C83 C84 H84F 109.5 . . ?
H84A C84 H84F 56.3 . . ?
H84B C84 H84F 56.3 . . ?
H84C C84 H84F 141.1 . . ?
H84D C84 H84F 109.5 . . ?
H84E C84 H84F 109.5 . . ?
O8 C85 O7 125.6(2) . . ?
O8 C85 C86 121.3(2) . . ?
O7 C85 C86 113.0(2) . . ?
C87 C86 C91 120.0 . . ?
C87 C86 C85 119.47(12) . . ?
C91 C86 C85 120.32(13) . . ?
C88 C87 C86 120.0 . . ?
C88 C87 H87 120.0 . . ?
C86 C87 H87 120.0 . . ?
C87 C88 C89 120.0 . . ?
C87 C88 H88 120.0 . . ?
C89 C88 H88 120.0 . . ?
C90 C89 C88 120.0 . . ?
C90 C89 H89 120.0 . . ?
C88 C89 H89 120.0 . . ?
C91 C90 C89 120.0 . . ?
C91 C90 C93 118.70(15) . . ?
C89 C90 C93 121.27(15) . . ?
C90 C91 C86 120.0 . . ?
C90 C91 H91 120.0 . . ?
C86 C91 H91 120.0 . . ?
C93 C92 H92A 109.5 . . ?
C93 C92 H92B 109.5 . . ?
H92A C92 H92B 109.5 . . ?
C93 C92 H92C 109.5 . . ?
H92A C92 H92C 109.5 . . ?
H92B C92 H92C 109.5 . . ?
C93 C92 H92D 109.5 . . ?
H92A C92 H92D 141.1 . . ?
H92B C92 H92D 56.3 . . ?
H92C C92 H92D 56.3 . . ?
C93 C92 H92E 109.5 . . ?
H92A C92 H92E 56.3 . . ?
H92B C92 H92E 141.1 . . ?
H92C C92 H92E 56.3 . . ?
H92D C92 H92E 109.5 . . ?
C93 C92 H92F 109.5 . . ?
H92A C92 H92F 56.3 . . ?
H92B C92 H92F 56.3 . . ?
H92C C92 H92F 141.1 . . ?
H92D C92 H92F 109.5 . . ?
H92E C92 H92F 109.5 . . ?
C90 C93 C92 110.46(19) . . ?
C90 C93 C94 107.6(2) . . ?
C92 C93 C94 107.9(2) . . ?
C90 C93 H93 110.3 . . ?
C92 C93 H93 110.3 . . ?
C94 C93 H93 110.3 . . ?
C93 C94 H94A 109.5 . . ?
C93 C94 H94B 109.5 . . ?
H94A C94 H94B 109.5 . . ?
C93 C94 H94C 109.5 . . ?
H94A C94 H94C 109.5 . . ?
H94B C94 H94C 109.5 . . ?
C93 C94 H94D 109.5 . . ?
H94A C94 H94D 141.1 . . ?
H94B C94 H94D 56.3 . . ?
H94C C94 H94D 56.3 . . ?
C93 C94 H94E 109.5 . . ?
H94A C94 H94E 56.3 . . ?
H94B C94 H94E 141.1 . . ?
H94C C94 H94E 56.3 . . ?
H94D C94 H94E 109.5 . . ?
C93 C94 H94F 109.5 . . ?
H94A C94 H94F 56.3 . . ?
H94B C94 H94F 56.3 . . ?
H94C C94 H94F 141.1 . . ?
H94D C94 H94F 109.5 . . ?
H94E C94 H94F 109.5 . . ?
O9 C95 O10 115.6(3) . . ?
O9 C95 C96 119.6(2) . . ?
O10 C95 C96 123.7(2) . . ?
C101 C96 C97 123.5(2) . . ?
C101 C96 C95 115.4(2) . . ?
C97 C96 C95 120.4(2) . . ?
C98 C97 C96 116.4(2) . . ?
C98 C97 H97 121.8 . . ?
C96 C97 H97 121.8 . . ?
C99 C98 C97 123.4(2) . . ?
C99 C98 H98 118.3 . . ?
C97 C98 H98 118.3 . . ?
C98 C99 C100 118.4(2) . . ?
C98 C99 H99 120.8 . . ?
C100 C99 H99 120.8 . . ?
C99 C100 C101 119.6(2) . . ?
C99 C100 C103 121.4(2) . . ?
C101 C100 C103 119.0(2) . . ?
C96 C101 C100 118.5(2) . . ?
C96 C101 H101 120.8 . . ?
C100 C101 H101 120.8 . . ?
C103 C102 H10A 109.5 . . ?
C103 C102 H10B 109.5 . . ?
H10A C102 H10B 109.5 . . ?
C103 C102 H10C 109.5 . . ?
H10A C102 H10C 109.5 . . ?
H10B C102 H10C 109.5 . . ?
C103 C102 H10D 109.5 . . ?
H10A C102 H10D 141.1 . . ?
H10B C102 H10D 56.3 . . ?
H10C C102 H10D 56.3 . . ?
C103 C102 H10E 109.5 . . ?
H10A C102 H10E 56.3 . . ?
H10B C102 H10E 141.1 . . ?
H10C C102 H10E 56.3 . . ?
H10D C102 H10E 109.5 . . ?
C103 C102 H10F 109.5 . . ?
H10A C102 H10F 56.3 . . ?
H10B C102 H10F 56.3 . . ?
H10C C102 H10F 141.1 . . ?
H10D C102 H10F 109.5 . . ?
H10E C102 H10F 109.5 . . ?
C100 C103 C102 113.5(3) . . ?
C100 C103 C104 103.6(2) . . ?
C102 C103 C104 106.5(2) . . ?
C100 C103 H103 111.0 . . ?
C102 C103 H103 111.0 . . ?
C104 C103 H103 111.0 . . ?
C103 C104 H10G 109.5 . . ?
C103 C104 H10H 109.5 . . ?
H10G C104 H10H 109.5 . . ?
C103 C104 H10I 109.5 . . ?
H10G C104 H10I 109.5 . . ?
H10H C104 H10I 109.5 . . ?
C103 C104 H10J 109.5 . . ?
H10G C104 H10J 141.1 . . ?
H10H C104 H10J 56.3 . . ?
H10I C104 H10J 56.3 . . ?
C103 C104 H10K 109.5 . . ?
H10G C104 H10K 56.3 . . ?
H10H C104 H10K 141.1 . . ?
H10I C104 H10K 56.3 . . ?
H10J C104 H10K 109.5 . . ?
C103 C104 H10L 109.5 . . ?
H10G C104 H10L 56.3 . . ?
H10H C104 H10L 56.3 . . ?
H10I C104 H10L 141.1 . . ?
H10J C104 H10L 109.5 . . ?
H10K C104 H10L 109.5 . . ?
O11 C105 O12 102.1(2) . . ?
O11 C105 C106 115.6(2) . . ?
O12 C105 C106 140.8(2) . . ?
C111 C106 C107 118.8(3) . . ?
C111 C106 C105 119.2(2) . . ?
C107 C106 C105 121.6(2) . . ?
C106 C107 C108 124.3(3) . . ?
C106 C107 H107 117.9 . . ?
C108 C107 H107 117.9 . . ?
C109 C108 C107 113.5(2) . . ?
C109 C108 C113 123.6(2) . . ?
C107 C108 C113 122.8(2) . . ?
C108 C109 C110 124.5(2) . . ?
C108 C109 H109 117.8 . . ?
C110 C109 H109 117.8 . . ?
C111 C110 C109 117.4(2) . . ?
C111 C110 H110 121.3 . . ?
C109 C110 H110 121.3 . . ?
C106 C111 C110 121.6(2) . . ?
C106 C111 H111 119.2 . . ?
C110 C111 H111 119.2 . . ?
C113 C112 H11A 109.5 . . ?
C113 C112 H11B 109.5 . . ?
H11A C112 H11B 109.5 . . ?
C113 C112 H11C 109.5 . . ?
H11A C112 H11C 109.5 . . ?
H11B C112 H11C 109.5 . . ?
C113 C112 H11D 109.5 . . ?
H11A C112 H11D 141.1 . . ?
H11B C112 H11D 56.3 . . ?
H11C C112 H11D 56.3 . . ?
C113 C112 H11E 109.5 . . ?
H11A C112 H11E 56.3 . . ?
H11B C112 H11E 141.1 . . ?
H11C C112 H11E 56.3 . . ?
H11D C112 H11E 109.5 . . ?
C113 C112 H11F 109.5 . . ?
H11A C112 H11F 56.3 . . ?
H11B C112 H11F 56.3 . . ?
H11C C112 H11F 141.1 . . ?
H11D C112 H11F 109.5 . . ?
H11E C112 H11F 109.5 . . ?
C108 C113 C114 97.2(2) . . ?
C108 C113 C112 101.89(19) . . ?
C114 C113 C112 121.1(2) . . ?
C108 C113 H113 111.6 . . ?
C114 C113 H113 111.6 . . ?
C112 C113 H113 111.6 . . ?
C113 C114 H11G 109.5 . . ?
C113 C114 H11H 109.5 . . ?
H11G C114 H11H 109.5 . . ?
C113 C114 H11I 109.5 . . ?
H11G C114 H11I 109.5 . . ?
H11H C114 H11I 109.5 . . ?
C113 C114 H11J 109.5 . . ?
H11G C114 H11J 141.1 . . ?
H11H C114 H11J 56.3 . . ?
H11I C114 H11J 56.3 . . ?
C113 C114 H11K 109.5 . . ?
H11G C114 H11K 56.3 . . ?
H11H C114 H11K 141.1 . . ?
H11I C114 H11K 56.3 . . ?
H11J C114 H11K 109.5 . . ?
C113 C114 H11L 109.5 . . ?
H11G C114 H11L 56.3 . . ?
H11H C114 H11L 56.3 . . ?
H11I C114 H11L 141.1 . . ?
H11J C114 H11L 109.5 . . ?
H11K C114 H11L 109.5 . . ?
C116 C115 N7 124.42(19) . . ?
C116 C115 H115 117.8 . . ?
N7 C115 H115 117.8 . . ?
C115 C116 C117 121.0(2) . . ?
C115 C116 H116 119.5 . . ?
C117 C116 H116 119.5 . . ?
C118 C117 C116 115.4(2) . . ?
C118 C117 C120 124.4(2) . . ?
C116 C117 C120 120.14(19) . . ?
C119 C118 C117 121.1(2) . . ?
C119 C118 H118 119.5 . . ?
C117 C118 H118 119.5 . . ?
C118 C119 N7 126.9(2) . . ?
C118 C119 H119 116.6 . . ?
N7 C119 H119 116.6 . . ?
C121 C120 C117 124.3(2) . . ?
C121 C120 H120 117.9 . . ?
C117 C120 H120 117.9 . . ?
C120 C121 C122 122.4(2) . . ?
C120 C121 H121 118.8 . . ?
C122 C121 H121 118.8 . . ?
C123 C122 C127 118.41(19) . . ?
C123 C122 C121 120.86(17) . . ?
C127 C122 C121 120.7(2) . . ?
C124 C123 C122 122.5(2) . . ?
C124 C123 H123 118.7 . . ?
C122 C123 H123 118.7 . . ?
C123 C124 C125 117.8(2) . . ?
C123 C124 C135 124.5(2) . . ?
C125 C124 C135 117.69(19) . . ?
C126 C125 C124 122.3(2) . . ?
C126 C125 H125 118.8 . . ?
C124 C125 H125 118.8 . . ?
C125 C126 C127 119.2(2) . . ?
C125 C126 C128 118.44(19) . . ?
C127 C126 C128 122.3(2) . . ?
C126 C127 C122 119.6(2) . . ?
C126 C127 H127 120.2 . . ?
C122 C127 H127 120.2 . . ?
C129 C128 C126 120.2(2) . . ?
C129 C128 H128 119.9 . . ?
C126 C128 H128 119.9 . . ?
C128 C129 C132 117.73(19) . . ?
C128 C129 H129 121.1 . . ?
C132 C129 H129 121.1 . . ?
N8 C130 C131 128.13(18) . . ?
N8 C130 H130 115.9 . . ?
C131 C130 H130 115.9 . . ?
C130 C131 C132 112.81(19) . . ?
C130 C131 H131 123.6 . . ?
C132 C131 H131 123.6 . . ?
C133 C132 C131 121.28(18) . . ?
C133 C132 C129 117.1(2) . . ?
C131 C132 C129 121.65(18) . . ?
C132 C133 C134 120.6(2) . . ?
C132 C133 H133 119.7 . . ?
C134 C133 H133 119.7 . . ?
N8 C134 C133 120.6(2) . . ?
N8 C134 H134 119.7 . . ?
C133 C134 H134 119.7 . . ?
C136 C135 C124 175.3(2) . . ?
C135 C136 C138 172.3(2) . . ?
C138 C137 N9 119.07(19) . . ?
C138 C137 H137 120.5 . . ?
N9 C137 H137 120.5 . . ?
C137 C138 C139 125.33(19) . . ?
C137 C138 C136 111.95(19) . . ?
C139 C138 C136 122.5(2) . . ?
C140 C139 C138 113.6(2) . . ?
C140 C139 H139 123.2 . . ?
C138 C139 H139 123.2 . . ?
C139 C140 C141 121.8(2) . . ?
C139 C140 H140 119.1 . . ?
C141 C140 H140 119.1 . . ?
N9 C141 C140 124.01(17) . . ?
N9 C141 H141 118.0 . . ?
C140 C141 H141 118.0 . . ?
C143 C142 N10 121.5(2) . . ?
C143 C142 H142 119.2 . . ?
N10 C142 H142 119.2 . . ?
C142 C143 C144 123.1(2) . . ?
C142 C143 H143 118.5 . . ?
C144 C143 H143 118.5 . . ?
C145 C144 C143 114.9(2) . . ?
C145 C144 C147 122.0(2) . . ?
C143 C144 C147 122.90(19) . . ?
C146 C145 C144 120.2(2) . . ?
C146 C145 H145 119.9 . . ?
C144 C145 H145 119.9 . . ?
N10 C146 C145 125.6(2) . . ?
N10 C146 H146 117.2 . . ?
C145 C146 H146 117.2 . . ?
C148 C147 C144 127.0(2) . . ?
C148 C147 H147 116.5 . . ?
C144 C147 H147 116.5 . . ?
C147 C148 C149 123.5(2) . . ?
C147 C148 H148 118.2 . . ?
C149 C148 H148 118.2 . . ?
C154 C149 C150 119.6(2) . . ?
C154 C149 C148 119.4(2) . . ?
C150 C149 C148 121.0(2) . . ?
C149 C150 C151 115.40(18) . . ?
C149 C150 H150 122.3 . . ?
C151 C150 H150 122.3 . . ?
C152 C151 C162 122.8(2) . . ?
C152 C151 C150 121.61(19) . . ?
C162 C151 C150 115.42(19) . . ?
C153 C152 C151 118.1(2) . . ?
C153 C152 H152 120.9 . . ?
C151 C152 H152 120.9 . . ?
C154 C153 C152 121.3(2) . . ?
C154 C153 C155 126.5(2) . . ?
C152 C153 C155 112.15(19) . . ?
C153 C154 C149 123.7(2) . . ?
C153 C154 H154 118.1 . . ?
C149 C154 H154 118.1 . . ?
C156 C155 C153 126.0(2) . . ?
C156 C155 H155 117.0 . . ?
C153 C155 H155 117.0 . . ?
C155 C156 C159 120.0(2) . . ?
C155 C156 H156 120.0 . . ?
C159 C156 H156 120.0 . . ?
C158 C157 N12 115.78(18) . . ?
C158 C157 H157 122.1 . . ?
N12 C157 H157 122.1 . . ?
C159 C158 C157 126.1(2) . . ?
C159 C158 H158 116.9 . . ?
C157 C158 H158 116.9 . . ?
C158 C159 C160 117.6(2) . . ?
C158 C159 C156 131.6(2) . . ?
C160 C159 C156 110.8(2) . . ?
C159 C160 C161 117.1(2) . . ?
C159 C160 H160 121.5 . . ?
C161 C160 H160 121.5 . . ?
N12 C161 C160 124.8(2) . . ?
N12 C161 H161 117.6 . . ?
C160 C161 H161 117.6 . . ?
C163 C162 C151 179.1(3) . . ?
C162 C163 C165 172.3(2) . . ?
N11 C164 C165 126.7(2) . . ?
N11 C164 H164 116.6 . . ?
C165 C164 H164 116.6 . . ?
C163 C165 C166 122.29(19) . . ?
C163 C165 C164 121.81(19) . . ?
C166 C165 C164 115.69(19) . . ?
C167 C166 C165 119.6(2) . . ?
C167 C166 H166 120.2 . . ?
C165 C166 H166 120.2 . . ?
C166 C167 C168 122.98(19) . . ?
C166 C167 H167 118.5 . . ?
C168 C167 H167 118.5 . . ?
N11 C168 C167 119.7(2) . . ?
N11 C168 H168 120.2 . . ?
C167 C168 H168 120.2 . . ?
O14 C169 O13 122.3(2) . . ?
O14 C169 C170 129.8(2) . . ?
O13 C169 C170 107.1(2) . . ?
O14 C169 Cd4 62.37(14) . . ?
O13 C169 Cd4 60.52(12) . . ?
C170 C169 Cd4 167.61(17) . . ?
C171 C170 C175 114.9(2) . . ?
C171 C170 C169 128.3(2) . . ?
C175 C170 C169 115.9(2) . . ?
C172 C171 C170 125.0(2) . . ?
C172 C171 H171 117.5 . . ?
C170 C171 H171 117.5 . . ?
C171 C172 C173 117.7(3) . . ?
C171 C172 H172 121.2 . . ?
C173 C172 H172 121.2 . . ?
C172 C173 C174 120.8(2) . . ?
C172 C173 H173 119.6 . . ?
C174 C173 H173 119.6 . . ?
C175 C174 C173 115.3(2) . . ?
C175 C174 C177 122.2(2) . . ?
C173 C174 C177 121.9(2) . . ?
C174 C175 C170 125.9(2) . . ?
C174 C175 H175 117.1 . . ?
C170 C175 H175 117.1 . . ?
C177 C176 H17A 109.5 . . ?
C177 C176 H17B 109.5 . . ?
H17A C176 H17B 109.5 . . ?
C177 C176 H17C 109.5 . . ?
H17A C176 H17C 109.5 . . ?
H17B C176 H17C 109.5 . . ?
C177 C176 H17D 109.5 . . ?
H17A C176 H17D 141.1 . . ?
H17B C176 H17D 56.3 . . ?
H17C C176 H17D 56.3 . . ?
C177 C176 H17E 109.5 . . ?
H17A C176 H17E 56.3 . . ?
H17B C176 H17E 141.1 . . ?
H17C C176 H17E 56.3 . . ?
H17D C176 H17E 109.5 . . ?
C177 C176 H17F 109.5 . . ?
H17A C176 H17F 56.3 . . ?
H17B C176 H17F 56.3 . . ?
H17C C176 H17F 141.1 . . ?
H17D C176 H17F 109.5 . . ?
H17E C176 H17F 109.5 . . ?
C176 C177 C174 114.8(2) . . ?
C176 C177 C178 109.4(2) . . ?
C174 C177 C178 113.3(2) . . ?
C176 C177 H177 106.2 . . ?
C174 C177 H177 106.2 . . ?
C178 C177 H177 106.2 . . ?
C177 C178 H17G 109.5 . . ?
C177 C178 H17H 109.5 . . ?
H17G C178 H17H 109.5 . . ?
C177 C178 H17I 109.5 . . ?
H17G C178 H17I 109.5 . . ?
H17H C178 H17I 109.5 . . ?
C177 C178 H17J 109.5 . . ?
H17G C178 H17J 141.1 . . ?
H17H C178 H17J 56.3 . . ?
H17I C178 H17J 56.3 . . ?
C177 C178 H17K 109.5 . . ?
H17G C178 H17K 56.3 . . ?
H17H C178 H17K 141.1 . . ?
H17I C178 H17K 56.3 . . ?
H17J C178 H17K 109.5 . . ?
C177 C178 H17L 109.5 . . ?
H17G C178 H17L 56.3 . . ?
H17H C178 H17L 56.3 . . ?
H17I C178 H17L 141.1 . . ?
H17J C178 H17L 109.5 . . ?
H17K C178 H17L 109.5 . . ?
O16 C179 O15 121.1(2) . . ?
O16 C179 C180 125.0(2) . . ?
O15 C179 C180 113.8(2) . . ?
C181 C180 C179 129.3(2) . . ?
C181 C180 C185 117.6(2) . . ?
C179 C180 C185 113.0(2) . . ?
C180 C181 C182 125.5(2) . . ?
C180 C181 H181 117.2 . . ?
C182 C181 H181 117.2 . . ?
C181 C182 C187 124.3(2) . . ?
C181 C182 C183 116.5(2) . . ?
C187 C182 C183 119.0(2) . . ?
C184 C183 C182 120.5(2) . . ?
C184 C183 H183 119.8 . . ?
C182 C183 H183 119.8 . . ?
C185 C184 C183 117.7(2) . . ?
C185 C184 H184 121.1 . . ?
C183 C184 H184 121.1 . . ?
C184 C185 C180 121.8(2) . . ?
C184 C185 H185 119.1 . . ?
C180 C185 H185 119.1 . . ?
C187 C186 H18A 109.5 . . ?
C187 C186 H18B 109.5 . . ?
H18A C186 H18B 109.5 . . ?
C187 C186 H18C 109.5 . . ?
H18A C186 H18C 109.5 . . ?
H18B C186 H18C 109.5 . . ?
C187 C186 H18D 109.5 . . ?
H18A C186 H18D 141.1 . . ?
H18B C186 H18D 56.3 . . ?
H18C C186 H18D 56.3 . . ?
C187 C186 H18E 109.5 . . ?
H18A C186 H18E 56.3 . . ?
H18B C186 H18E 141.1 . . ?
H18C C186 H18E 56.3 . . ?
H18D C186 H18E 109.5 . . ?
C187 C186 H18F 109.5 . . ?
H18A C186 H18F 56.3 . . ?
H18B C186 H18F 56.3 . . ?
H18C C186 H18F 141.1 . . ?
H18D C186 H18F 109.5 . . ?
H18E C186 H18F 109.5 . . ?
C182 C187 C186 116.73(19) . . ?
C182 C187 C188 106.3(2) . . ?
C186 C187 C188 100.6(2) . . ?
C182 C187 H187 110.9 . . ?
C186 C187 H187 110.9 . . ?
C188 C187 H187 110.9 . . ?
C187 C188 H18G 109.5 . . ?
C187 C188 H18H 109.5 . . ?
H18G C188 H18H 109.5 . . ?
C187 C188 H18I 109.5 . . ?
H18G C188 H18I 109.5 . . ?
H18H C188 H18I 109.5 . . ?
C187 C188 H18J 109.5 . . ?
H18G C188 H18J 141.1 . . ?
H18H C188 H18J 56.3 . . ?
H18I C188 H18J 56.3 . . ?
C187 C188 H18K 109.5 . . ?
H18G C188 H18K 56.3 . . ?
H18H C188 H18K 141.1 . . ?
H18I C188 H18K 56.3 . . ?
H18J C188 H18K 109.5 . . ?
C187 C188 H18L 109.5 . . ?
H18G C188 H18L 56.3 . . ?
H18H C188 H18L 56.3 . . ?
H18I C188 H18L 141.1 . . ?
H18J C188 H18L 109.5 . . ?
H18K C188 H18L 109.5 . . ?
O18 C189 O17 121.5(2) . . ?
O18 C189 C190 124.5(2) . . ?
O17 C189 C190 113.7(2) . . ?
O18 C189 Cd5 62.74(13) . . ?
O17 C189 Cd5 58.76(12) . . ?
C190 C189 Cd5 171.68(17) . . ?
C191 C190 C189 122.5(2) . . ?
C191 C190 C195 113.4(2) . . ?
C189 C190 C195 124.0(2) . . ?
C190 C191 C192 122.9(2) . . ?
C190 C191 H191 118.6 . . ?
C192 C191 H191 118.6 . . ?
C193 C192 C191 118.4(2) . . ?
C193 C192 C197 120.7(2) . . ?
C191 C192 C197 120.9(2) . . ?
C194 C193 C192 120.2(2) . . ?
C194 C193 H193 119.9 . . ?
C192 C193 H193 119.9 . . ?
C193 C194 C195 121.4(2) . . ?
C193 C194 H194 119.3 . . ?
C195 C194 H194 119.3 . . ?
C194 C195 C190 123.43(19) . . ?
C194 C195 H195 118.3 . . ?
C190 C195 H195 118.3 . . ?
C197 C196 H19A 109.5 . . ?
C197 C196 H19B 109.5 . . ?
H19A C196 H19B 109.5 . . ?
C197 C196 H19C 109.5 . . ?
H19A C196 H19C 109.5 . . ?
H19B C196 H19C 109.5 . . ?
C197 C196 H19D 109.5 . . ?
H19A C196 H19D 141.1 . . ?
H19B C196 H19D 56.3 . . ?
H19C C196 H19D 56.3 . . ?
C197 C196 H19E 109.5 . . ?
H19A C196 H19E 56.3 . . ?
H19B C196 H19E 141.1 . . ?
H19C C196 H19E 56.3 . . ?
H19D C196 H19E 109.5 . . ?
C197 C196 H19F 109.5 . . ?
H19A C196 H19F 56.3 . . ?
H19B C196 H19F 56.3 . . ?
H19C C196 H19F 141.1 . . ?
H19D C196 H19F 109.5 . . ?
H19E C196 H19F 109.5 . . ?
C198 C197 C196 104.5(2) . . ?
C198 C197 C192 102.9(2) . . ?
C196 C197 C192 107.6(2) . . ?
C198 C197 H197 113.6 . . ?
C196 C197 H197 113.6 . . ?
C192 C197 H197 113.6 . . ?
C197 C198 H19G 109.5 . . ?
C197 C198 H19H 109.5 . . ?
H19G C198 H19H 109.5 . . ?
C197 C198 H19I 109.5 . . ?
H19G C198 H19I 109.5 . . ?
H19H C198 H19I 109.5 . . ?
C197 C198 H19J 109.5 . . ?
H19G C198 H19J 141.1 . . ?
H19H C198 H19J 56.3 . . ?
H19I C198 H19J 56.3 . . ?
C197 C198 H19K 109.5 . . ?
H19G C198 H19K 56.3 . . ?
H19H C198 H19K 141.1 . . ?
H19I C198 H19K 56.3 . . ?
H19J C198 H19K 109.5 . . ?
C197 C198 H19L 109.5 . . ?
H19G C198 H19L 56.3 . . ?
H19H C198 H19L 56.3 . . ?
H19I C198 H19L 141.1 . . ?
H19J C198 H19L 109.5 . . ?
H19K C198 H19L 109.5 . . ?
O20 C199 O19 129.7(2) . . ?
O20 C199 C200 114.0(2) . . ?
O19 C199 C200 116.2(2) . . ?
C205 C200 C201 116.7(2) . . ?
C205 C200 C199 121.2(2) . . ?
C201 C200 C199 121.9(2) . . ?
C202 C201 C200 121.1(2) . . ?
C202 C201 H201 119.5 . . ?
C200 C201 H201 119.5 . . ?
C203 C202 C201 120.4(2) . . ?
C203 C202 C207 119.5(2) . . ?
C201 C202 C207 119.5(2) . . ?
C202 C203 C204 120.1(2) . . ?
C202 C203 H203 119.9 . . ?
C204 C203 H203 119.9 . . ?
C203 C204 C205 120.9(2) . . ?
C203 C204 H204 119.5 . . ?
C205 C204 H204 119.5 . . ?
C200 C205 C204 120.4(2) . . ?
C200 C205 H205 119.8 . . ?
C204 C205 H205 119.8 . . ?
C207 C206 H20A 109.5 . . ?
C207 C206 H20B 109.5 . . ?
H20A C206 H20B 109.5 . . ?
C207 C206 H20C 109.5 . . ?
H20A C206 H20C 109.5 . . ?
H20B C206 H20C 109.5 . . ?
C207 C206 H20D 109.5 . . ?
H20A C206 H20D 141.1 . . ?
H20B C206 H20D 56.3 . . ?
H20C C206 H20D 56.3 . . ?
C207 C206 H20E 109.5 . . ?
H20A C206 H20E 56.3 . . ?
H20B C206 H20E 141.1 . . ?
H20C C206 H20E 56.3 . . ?
H20D C206 H20E 109.5 . . ?
C207 C206 H20F 109.5 . . ?
H20A C206 H20F 56.3 . . ?
H20B C206 H20F 56.3 . . ?
H20C C206 H20F 141.1 . . ?
H20D C206 H20F 109.5 . . ?
H20E C206 H20F 109.5 . . ?
C206 C207 C208 107.1(2) . . ?
C206 C207 C202 107.6(2) . . ?
C208 C207 C202 108.0(2) . . ?
C206 C207 H207 111.3 . . ?
C208 C207 H207 111.3 . . ?
C202 C207 H207 111.3 . . ?
C207 C208 H20G 109.5 . . ?
C207 C208 H20H 109.5 . . ?
H20G C208 H20H 109.5 . . ?
C207 C208 H20I 109.5 . . ?
H20G C208 H20I 109.5 . . ?
H20H C208 H20I 109.5 . . ?
C207 C208 H20J 109.5 . . ?
H20G C208 H20J 141.1 . . ?
H20H C208 H20J 56.3 . . ?
H20I C208 H20J 56.3 . . ?
C207 C208 H20K 109.5 . . ?
H20G C208 H20K 56.3 . . ?
H20H C208 H20K 141.1 . . ?
H20I C208 H20K 56.3 . . ?
H20J C208 H20K 109.5 . . ?
C207 C208 H20L 109.5 . . ?
H20G C208 H20L 56.3 . . ?
H20H C208 H20L 56.3 . . ?
H20I C208 H20L 141.1 . . ?
H20J C208 H20L 109.5 . . ?
H20K C208 H20L 109.5 . . ?
O22 C209 O21 110.4(2) . . ?
O22 C209 C210 124.1(3) . . ?
O21 C209 C210 125.44(19) . . ?
C211 C210 C215 118.1(2) . . ?
C211 C210 C209 120.9(2) . . ?
C215 C210 C209 120.5(2) . . ?
C212 C211 C210 121.6(2) . . ?
C212 C211 H211 119.2 . . ?
C210 C211 H211 119.2 . . ?
C211 C212 C213 119.7(2) . . ?
C211 C212 C217 118.4(2) . . ?
C213 C212 C217 121.7(2) . . ?
C214 C213 C212 119.9(2) . . ?
C214 C213 H213 120.0 . . ?
C212 C213 H213 120.0 . . ?
C213 C214 C215 120.5(2) . . ?
C213 C214 H214 119.7 . . ?
C215 C214 H214 119.7 . . ?
C210 C215 C214 119.8(2) . . ?
C210 C215 H215 120.1 . . ?
C214 C215 H215 120.1 . . ?
C217 C216 H21A 109.5 . . ?
C217 C216 H21B 109.5 . . ?
H21A C216 H21B 109.5 . . ?
C217 C216 H21C 109.5 . . ?
H21A C216 H21C 109.5 . . ?
H21B C216 H21C 109.5 . . ?
C217 C216 H21D 109.5 . . ?
H21A C216 H21D 141.1 . . ?
H21B C216 H21D 56.3 . . ?
H21C C216 H21D 56.3 . . ?
C217 C216 H21E 109.5 . . ?
H21A C216 H21E 56.3 . . ?
H21B C216 H21E 141.1 . . ?
H21C C216 H21E 56.3 . . ?
H21D C216 H21E 109.5 . . ?
C217 C216 H21F 109.5 . . ?
H21A C216 H21F 56.3 . . ?
H21B C216 H21F 56.3 . . ?
H21C C216 H21F 141.1 . . ?
H21D C216 H21F 109.5 . . ?
H21E C216 H21F 109.5 . . ?
C216 C217 C218 101.01(18) . . ?
C216 C217 C212 115.4(2) . . ?
C218 C217 C212 105.2(2) . . ?
C216 C217 H217 111.5 . . ?
C218 C217 H217 111.5 . . ?
C212 C217 H217 111.5 . . ?
C217 C218 H21G 109.5 . . ?
C217 C218 H21H 109.5 . . ?
H21G C218 H21H 109.5 . . ?
C217 C218 H21I 109.5 . . ?
H21G C218 H21I 109.5 . . ?
H21H C218 H21I 109.5 . . ?
C217 C218 H21J 109.5 . . ?
H21G C218 H21J 141.1 . . ?
H21H C218 H21J 56.3 . . ?
H21I C218 H21J 56.3 . . ?
C217 C218 H21K 109.5 . . ?
H21G C218 H21K 56.3 . . ?
H21H C218 H21K 141.1 . . ?
H21I C218 H21K 56.3 . . ?
H21J C218 H21K 109.5 . . ?
C217 C218 H21L 109.5 . . ?
H21G C218 H21L 56.3 . . ?
H21H C218 H21L 56.3 . . ?
H21I C218 H21L 141.1 . . ?
H21J C218 H21L 109.5 . . ?
H21K C218 H21L 109.5 . . ?
O23 C219 O24 120.1(2) . . ?
O23 C219 C220 123.3(2) . . ?
O24 C219 C220 115.6(2) . . ?
C225 C220 C221 113.9(3) . . ?
C225 C220 C219 122.6(2) . . ?
C221 C220 C219 123.5(2) . . ?
C220 C221 C222 122.7(2) . . ?
C220 C221 H221 118.6 . . ?
C222 C221 H221 118.6 . . ?
C223 C222 C221 120.4(2) . . ?
C223 C222 C227 121.5(2) . . ?
C221 C222 C227 118.1(2) . . ?
C222 C223 C224 119.4(2) . . ?
C222 C223 H223 120.3 . . ?
C224 C223 H223 120.3 . . ?
C225 C224 C223 118.8(2) . . ?
C225 C224 H224 120.6 . . ?
C223 C224 H224 120.6 . . ?
C220 C225 C224 124.8(2) . . ?
C220 C225 H225 117.6 . . ?
C224 C225 H225 117.6 . . ?
C227 C226 H22A 109.5 . . ?
C227 C226 H22B 109.5 . . ?
H22A C226 H22B 109.5 . . ?
C227 C226 H22C 109.5 . . ?
H22A C226 H22C 109.5 . . ?
H22B C226 H22C 109.5 . . ?
C227 C226 H22D 109.5 . . ?
H22A C226 H22D 141.1 . . ?
H22B C226 H22D 56.3 . . ?
H22C C226 H22D 56.3 . . ?
C227 C226 H22E 109.5 . . ?
H22A C226 H22E 56.3 . . ?
H22B C226 H22E 141.1 . . ?
H22C C226 H22E 56.3 . . ?
H22D C226 H22E 109.5 . . ?
C227 C226 H22F 109.5 . . ?
H22A C226 H22F 56.3 . . ?
H22B C226 H22F 56.3 . . ?
H22C C226 H22F 141.1 . . ?
H22D C226 H22F 109.5 . . ?
H22E C226 H22F 109.5 . . ?
C228 C227 C222 105.4(2) . . ?
C228 C227 C226 106.3(2) . . ?
C222 C227 C226 112.0(2) . . ?
C228 C227 H227 111.0 . . ?
C222 C227 H227 111.0 . . ?
C226 C227 H227 111.0 . . ?
C227 C228 H22G 109.5 . . ?
C227 C228 H22H 109.5 . . ?
H22G C228 H22H 109.5 . . ?
C227 C228 H22I 109.5 . . ?
H22G C228 H22I 109.5 . . ?
H22H C228 H22I 109.5 . . ?
C227 C228 H22J 109.5 . . ?
H22G C228 H22J 141.1 . . ?
H22H C228 H22J 56.3 . . ?
H22I C228 H22J 56.3 . . ?
C227 C228 H22K 109.5 . . ?
H22G C228 H22K 56.3 . . ?
H22H C228 H22K 141.1 . . ?
H22I C228 H22K 56.3 . . ?
H22J C228 H22K 109.5 . . ?
C227 C228 H22L 109.5 . . ?
H22G C228 H22L 56.3 . . ?
H22H C228 H22L 56.3 . . ?
H22I C228 H22L 141.1 . . ?
H22J C228 H22L 109.5 . . ?
H22K C228 H22L 109.5 . . ?
O25 C239 O26 118.4(3) . . ?
O25 C239 C240 118.5(2) . . ?
O26 C239 C240 119.1(2) . . ?
C241 C240 C245 121.0(2) . . ?
C241 C240 C239 118.2(2) . . ?
C245 C240 C239 119.85(19) . . ?
C240 C241 C242 118.8(2) . . ?
C240 C241 H241 120.6 . . ?
C242 C241 H241 120.6 . . ?
C243 C242 C241 122.3(2) . . ?
C243 C242 C247 119.3(2) . . ?
C241 C242 C247 118.3(2) . . ?
C242 C243 C244 121.1(2) . . ?
C242 C243 H243 119.5 . . ?
C244 C243 H243 119.5 . . ?
C245 C244 C243 118.6(2) . . ?
C245 C244 H244 120.7 . . ?
C243 C244 H244 120.7 . . ?
C244 C245 C240 117.52(19) . . ?
C244 C245 H245 121.2 . . ?
C240 C245 H245 121.2 . . ?
C247 C246 H24A 109.5 . . ?
C247 C246 H24B 109.5 . . ?
H24A C246 H24B 109.5 . . ?
C247 C246 H24C 109.5 . . ?
H24A C246 H24C 109.5 . . ?
H24B C246 H24C 109.5 . . ?
C247 C246 H24D 109.5 . . ?
H24A C246 H24D 141.1 . . ?
H24B C246 H24D 56.3 . . ?
H24C C246 H24D 56.3 . . ?
C247 C246 H24E 109.5 . . ?
H24A C246 H24E 56.3 . . ?
H24B C246 H24E 141.1 . . ?
H24C C246 H24E 56.3 . . ?
H24D C246 H24E 109.5 . . ?
C247 C246 H24F 109.5 . . ?
H24A C246 H24F 56.3 . . ?
H24B C246 H24F 56.3 . . ?
H24C C246 H24F 141.1 . . ?
H24D C246 H24F 109.5 . . ?
H24E C246 H24F 109.5 . . ?
C248 C247 C246 106.7(2) . . ?
C248 C247 C242 109.88(18) . . ?
C246 C247 C242 106.62(18) . . ?
C248 C247 H247 111.1 . . ?
C246 C247 H247 111.1 . . ?
C242 C247 H247 111.1 . . ?
C247 C248 H24G 109.5 . . ?
C247 C248 H24H 109.5 . . ?
H24G C248 H24H 109.5 . . ?
C247 C248 H24I 109.5 . . ?
H24G C248 H24I 109.5 . . ?
H24H C248 H24I 109.5 . . ?
C247 C248 H24J 109.5 . . ?
H24G C248 H24J 141.1 . . ?
H24H C248 H24J 56.3 . . ?
H24I C248 H24J 56.3 . . ?
C247 C248 H24K 109.5 . . ?
H24G C248 H24K 56.3 . . ?
H24H C248 H24K 141.1 . . ?
H24I C248 H24K 56.3 . . ?
H24J C248 H24K 109.5 . . ?
C247 C248 H24L 109.5 . . ?
H24G C248 H24L 56.3 . . ?
H24H C248 H24L 56.3 . . ?
H24I C248 H24L 141.1 . . ?
H24J C248 H24L 109.5 . . ?
H24K C248 H24L 109.5 . . ?
N3 Cd1 O3 87.06(6) 1_455 . ?
N3 Cd1 N1 174.10(7) 1_455 . ?
O3 Cd1 N1 94.98(6) . . ?
N3 Cd1 O2 91.56(6) 1_455 . ?
O3 Cd1 O2 90.13(7) . . ?
N1 Cd1 O2 93.97(6) . . ?
N3 Cd1 O1 87.35(6) 1_455 . ?
O3 Cd1 O1 143.75(7) . . ?
N1 Cd1 O1 94.20(6) . . ?
O2 Cd1 O1 54.27(5) . . ?
N3 Cd1 O8 87.31(6) 1_455 . ?
O3 Cd1 O8 133.20(6) . . ?
N1 Cd1 O8 87.26(7) . . ?
O2 Cd1 O8 136.45(7) . . ?
O1 Cd1 O8 82.20(6) . . ?
N3 Cd1 C55 85.34(6) 1_455 . ?
O3 Cd1 C55 116.17(8) . . ?
N1 Cd1 C55 98.67(6) . . ?
O2 Cd1 C55 27.21(6) . . ?
O1 Cd1 C55 27.62(6) . . ?
O8 Cd1 C55 109.59(8) . . ?
N4 Cd2 O7 95.71(6) . . ?
N4 Cd2 O5 96.71(6) . . ?
O7 Cd2 O5 141.23(7) . . ?
N4 Cd2 O4 84.90(6) . . ?
O7 Cd2 O4 126.19(6) . . ?
O5 Cd2 O4 91.45(7) . . ?
N4 Cd2 O6 89.33(6) . . ?
O7 Cd2 O6 90.27(7) . . ?
O5 Cd2 O6 53.40(6) . . ?
O4 Cd2 O6 143.45(6) . . ?
N4 Cd2 N6 171.68(7) . 1_455 ?
O7 Cd2 N6 88.96(7) . 1_455 ?
O5 Cd2 N6 83.78(6) . 1_455 ?
O4 Cd2 N6 86.79(7) . 1_455 ?
O6 Cd2 N6 97.55(7) . 1_455 ?
O12 Cd3 N5 89.09(6) 2_676 . ?
O12 Cd3 O9 80.27(6) 2_676 . ?
N5 Cd3 O9 69.94(9) . . ?
O12 Cd3 O10 114.90(7) 2_676 . ?
N5 Cd3 O10 106.92(8) . . ?
O9 Cd3 O10 51.05(7) . . ?
O12 Cd3 N2 72.75(7) 2_676 2_676 ?
N5 Cd3 N2 161.10(7) . 2_676 ?
O9 Cd3 N2 110.82(9) . 2_676 ?
O10 Cd3 N2 86.02(7) . 2_676 ?
O12 Cd3 O11 127.23(6) 2_676 . ?
N5 Cd3 O11 100.50(7) . . ?
O9 Cd3 O11 151.64(6) . . ?
O10 Cd3 O11 111.45(8) . . ?
N2 Cd3 O11 86.93(7) 2_676 . ?
N7 Cd4 N9 171.37(8) . 1_655 ?
N7 Cd4 O15 87.54(7) . . ?
N9 Cd4 O15 84.36(7) 1_655 . ?
N7 Cd4 O13 86.31(7) . . ?
N9 Cd4 O13 98.89(6) 1_655 . ?
O15 Cd4 O13 146.96(6) . . ?
N7 Cd4 O20 95.94(6) . . ?
N9 Cd4 O20 90.97(6) 1_655 . ?
O15 Cd4 O20 123.05(5) . . ?
O13 Cd4 O20 89.89(7) . . ?
N7 Cd4 O14 90.03(6) . . ?
N9 Cd4 O14 87.18(6) 1_655 . ?
O15 Cd4 O14 91.22(6) . . ?
O13 Cd4 O14 56.38(5) . . ?
O20 Cd4 O14 145.35(7) . . ?
N7 Cd4 C169 85.91(7) . . ?
N9 Cd4 C169 94.95(7) 1_655 . ?
O15 Cd4 C169 115.86(8) . . ?
O13 Cd4 C169 31.29(6) . . ?
O20 Cd4 C169 121.09(8) . . ?
O14 Cd4 C169 25.25(6) . . ?
N10 Cd5 O16 92.96(6) . . ?
N10 Cd5 N11 169.66(7) . 1_655 ?
O16 Cd5 N11 89.27(6) . 1_655 ?
N10 Cd5 O19 85.67(6) . . ?
O16 Cd5 O19 131.22(6) . . ?
N11 Cd5 O19 85.27(6) 1_655 . ?
N10 Cd5 O17 84.35(7) . . ?
O16 Cd5 O17 89.45(7) . . ?
N11 Cd5 O17 105.77(7) 1_655 . ?
O19 Cd5 O17 138.54(7) . . ?
N10 Cd5 O18 95.20(6) . . ?
O16 Cd5 O18 140.80(7) . . ?
N11 Cd5 O18 89.40(6) 1_655 . ?
O19 Cd5 O18 87.66(7) . . ?
O17 Cd5 O18 53.49(5) . . ?
N10 Cd5 C189 90.46(7) . . ?
O16 Cd5 C189 116.00(8) . . ?
N11 Cd5 C189 97.64(7) 1_655 . ?
O19 Cd5 C189 112.77(8) . . ?
O17 Cd5 C189 27.55(6) . . ?
O18 Cd5 C189 25.95(6) . . ?
N12 Cd6 N8 170.27(7) . 2_577 ?
N12 Cd6 O23 94.32(7) . . ?
N8 Cd6 O23 93.15(7) 2_577 . ?
N12 Cd6 O21 87.06(8) . . ?
N8 Cd6 O21 89.97(8) 2_577 . ?
O23 Cd6 O21 147.54(6) . . ?
N12 Cd6 O22 95.36(8) . . ?
N8 Cd6 O22 90.18(8) 2_577 . ?
O23 Cd6 O22 95.01(7) . . ?
O21 Cd6 O22 52.65(6) . . ?
N12 Cd6 O24 81.28(7) . 2_577 ?
N8 Cd6 O24 89.13(7) 2_577 2_577 ?
O23 Cd6 O24 130.47(6) . 2_577 ?
O21 Cd6 O24 81.85(6) . 2_577 ?
O22 Cd6 O24 134.49(6) . 2_577 ?
C1 N1 C5 122.7(2) . . ?
C1 N1 Cd1 118.94(17) . . ?
C5 N1 Cd1 118.32(15) . . ?
C16 N2 C20 125.2(2) . . ?
C16 N2 Cd3 108.95(16) . 2_676 ?
C20 N2 Cd3 125.80(16) . 2_676 ?
C23 N3 C27 116.8(2) . . ?
C23 N3 Cd1 118.50(15) . 1_655 ?
C27 N3 Cd1 123.36(16) . 1_655 ?
C32 N4 C28 120.7(2) . . ?
C32 N4 Cd2 118.97(15) . . ?
C28 N4 Cd2 120.01(15) . . ?
C43 N5 C47 120.7(2) . . ?
C43 N5 Cd3 116.34(15) . . ?
C47 N5 Cd3 122.91(14) . . ?
C50 N6 C54 115.57(19) . . ?
C50 N6 Cd2 120.14(16) . 1_655 ?
C54 N6 Cd2 124.29(15) . 1_655 ?
C119 N7 C115 110.69(18) . . ?
C119 N7 Cd4 129.08(15) . . ?
C115 N7 Cd4 120.18(13) . . ?
C130 N8 C134 116.36(17) . . ?
C130 N8 Cd6 116.44(13) . 2_577 ?
C134 N8 Cd6 127.10(15) . 2_577 ?
C141 N9 C137 115.93(18) . . ?
C141 N9 Cd4 124.85(14) . 1_455 ?
C137 N9 Cd4 119.09(15) . 1_455 ?
C146 N10 C142 114.69(18) . . ?
C146 N10 Cd5 123.20(14) . . ?
C142 N10 Cd5 122.11(14) . . ?
C164 N11 C168 115.34(19) . . ?
C164 N11 Cd5 119.44(14) . 1_455 ?
C168 N11 Cd5 124.70(14) . 1_455 ?
C161 N12 C157 118.6(2) . . ?
C161 N12 Cd6 121.49(17) . . ?
C157 N12 Cd6 119.25(13) . . ?
C55 O1 Cd1 90.52(13) . . ?
C55 O2 Cd1 93.85(14) . . ?
C65 O3 Cd1 107.73(14) . . ?
C65 O4 Cd2 171.05(14) . . ?
C75 O5 Cd2 97.00(14) . . ?
C75 O6 Cd2 92.16(14) . . ?
C85 O7 Cd2 111.35(16) . . ?
C85 O8 Cd1 166.05(16) . . ?
C95 O9 Cd3 97.35(17) . . ?
C95 O10 Cd3 95.88(16) . . ?
C105 O11 Cd3 172.27(16) . . ?
C105 O12 Cd3 133.25(14) . 2_676 ?
C169 O13 Cd4 88.19(13) . . ?
C169 O14 Cd4 92.38(14) . . ?
C179 O15 Cd4 170.01(14) . . ?
C179 O16 Cd5 107.61(15) . . ?
C189 O17 Cd5 93.69(14) . . ?
C189 O18 Cd5 91.30(13) . . ?
C199 O19 Cd5 162.54(15) . . ?
C199 O20 Cd4 108.80(15) . . ?
C209 O21 Cd6 96.01(12) . . ?
C209 O22 Cd6 100.87(18) . . ?
C219 O23 Cd6 121.82(16) . . ?
C219 O24 Cd6 167.18(17) . 2_577 ?
C239 O26 H26A 111.1 . . ?

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
N1 C1 C2 C3 5.9(4) . . . . ?
C1 C2 C3 C4 -7.8(4) . . . . ?
C1 C2 C3 C6 -170.5(2) . . . . ?
C2 C3 C4 C5 7.8(4) . . . . ?
C6 C3 C4 C5 170.4(2) . . . . ?
C3 C4 C5 N1 -5.4(3) . . . . ?
C4 C3 C6 C7 19.1(4) . . . . ?
C2 C3 C6 C7 -178.2(2) . . . . ?
C3 C6 C7 C8 169.2(2) . . . . ?
C6 C7 C8 C13 169.4(2) . . . . ?
C6 C7 C8 C9 -8.0(4) . . . . ?
C13 C8 C9 C10 -0.3(4) . . . . ?
C7 C8 C9 C10 176.8(2) . . . . ?
C8 C9 C10 C11 2.1(3) . . . . ?
C8 C9 C10 C21 175.0(2) . . . . ?
C9 C10 C11 C12 -3.1(4) . . . . ?
C21 C10 C11 C12 -176.1(2) . . . . ?
C10 C11 C12 C13 2.1(4) . . . . ?
C10 C11 C12 C14 178.1(2) . . . . ?
C9 C8 C13 C12 -0.6(4) . . . . ?
C7 C8 C13 C12 -177.8(2) . . . . ?
C11 C12 C13 C8 -0.3(4) . . . . ?
C14 C12 C13 C8 -176.3(2) . . . . ?
C11 C12 C14 C15 161.2(4) . . . . ?
C13 C12 C14 C15 -23.0(6) . . . . ?
C12 C14 C15 C18 -179.9(4) . . . . ?
N2 C16 C17 C18 2.6(4) . . . . ?
C16 C17 C18 C19 1.2(4) . . . . ?
C16 C17 C18 C15 172.8(2) . . . . ?
C14 C15 C18 C17 41.5(4) . . . . ?
C14 C15 C18 C19 -145.7(3) . . . . ?
C17 C18 C19 C20 -3.0(4) . . . . ?
C15 C18 C19 C20 -174.7(2) . . . . ?
C18 C19 C20 N2 1.3(4) . . . . ?
N3 C23 C24 C25 1.3(3) . . . . ?
N3 C23 C24 C22 177.6(2) . . . . ?
C23 C24 C25 C26 -2.6(3) . . . . ?
C22 C24 C25 C26 -179.0(2) . . . . ?
C24 C25 C26 C27 -1.0(4) . . . . ?
C25 C26 C27 N3 6.5(3) . . . . ?
N4 C28 C29 C30 -0.8(3) . . . . ?
C28 C29 C30 C31 -3.4(4) . . . . ?
C28 C29 C30 C33 174.5(2) . . . . ?
C29 C30 C31 C32 6.3(3) . . . . ?
C33 C30 C31 C32 -171.7(2) . . . . ?
C30 C31 C32 N4 -5.5(3) . . . . ?
C29 C30 C33 C34 178.2(3) . . . . ?
C31 C30 C33 C34 -3.7(4) . . . . ?
C30 C33 C34 C35 -177.7(2) . . . . ?
C33 C34 C35 C40 178.5(2) . . . . ?
C33 C34 C35 C36 -8.1(4) . . . . ?
C40 C35 C36 C37 -1.2(4) . . . . ?
C34 C35 C36 C37 -174.8(2) . . . . ?
C35 C36 C37 C48 -179.0(2) . . . . ?
C35 C36 C37 C38 2.9(4) . . . . ?
C48 C37 C38 C39 -178.6(2) . . . . ?
C36 C37 C38 C39 -0.5(4) . . . . ?
C37 C38 C39 C40 -3.3(4) . . . . ?
C37 C38 C39 C41 -176.5(2) . . . . ?
C36 C35 C40 C39 -3.1(4) . . . . ?
C34 C35 C40 C39 170.7(2) . . . . ?
C38 C39 C40 C35 5.2(4) . . . . ?
C41 C39 C40 C35 178.6(2) . . . . ?
C40 C39 C41 C42 6.4(4) . . . . ?
C38 C39 C41 C42 179.4(3) . . . . ?
C39 C41 C42 C45 173.3(2) . . . . ?
N5 C43 C44 C45 0.0(4) . . . . ?
C43 C44 C45 C46 1.1(4) . . . . ?
C43 C44 C45 C42 -179.6(2) . . . . ?
C41 C42 C45 C44 -0.1(4) . . . . ?
C41 C42 C45 C46 179.2(3) . . . . ?
C44 C45 C46 C47 -1.6(4) . . . . ?
C42 C45 C46 C47 179.1(2) . . . . ?
C45 C46 C47 N5 1.0(4) . . . . ?
N6 C50 C51 C49 -175.5(2) . . . . ?
N6 C50 C51 C52 2.2(4) . . . . ?
C50 C51 C52 C53 -2.5(4) . . . . ?
C49 C51 C52 C53 175.5(2) . . . . ?
C51 C52 C53 C54 1.2(4) . . . . ?
C52 C53 C54 N6 0.3(4) . . . . ?
O2 C55 C56 C57 -17.2(2) . . . . ?
O1 C55 C56 C57 153.36(15) . . . . ?
O2 C55 C56 C61 161.34(16) . . . . ?
O1 C55 C56 C61 -28.1(2) . . . . ?
C61 C56 C57 C58 0.0 . . . . ?
C55 C56 C57 C58 178.51(14) . . . . ?
C56 C57 C58 C59 0.0 . . . . ?
C57 C58 C59 C60 0.0 . . . . ?
C58 C59 C60 C61 0.0 . . . . ?
C58 C59 C60 C63 -172.44(16) . . . . ?
C59 C60 C61 C56 0.0 . . . . ?
C63 C60 C61 C56 172.48(16) . . . . ?
C57 C56 C61 C60 0.0 . . . . ?
C55 C56 C61 C60 -178.57(14) . . . . ?
C59 C60 C63 C64 100.1(2) . . . . ?
C61 C60 C63 C64 -72.4(2) . . . . ?
C59 C60 C63 C62 -126.24(18) . . . . ?
C61 C60 C63 C62 61.3(2) . . . . ?
O4 C65 C66 C71 6.2(3) . . . . ?
O3 C65 C66 C71 -173.3(2) . . . . ?
O4 C65 C66 C67 -172.1(2) . . . . ?
O3 C65 C66 C67 8.4(3) . . . . ?
C71 C66 C67 C68 8.4(4) . . . . ?
C65 C66 C67 C68 -173.2(2) . . . . ?
C66 C67 C68 C69 -7.6(4) . . . . ?
C67 C68 C69 C70 6.4(4) . . . . ?
C68 C69 C70 C71 -6.5(4) . . . . ?
C68 C69 C70 C73 166.5(2) . . . . ?
C67 C66 C71 C70 -8.2(3) . . . . ?
C65 C66 C71 C70 173.5(2) . . . . ?
C69 C70 C71 C66 7.5(3) . . . . ?
C73 C70 C71 C66 -165.7(2) . . . . ?
C71 C70 C73 C72 -176.1(2) . . . . ?
C69 C70 C73 C72 10.8(3) . . . . ?
C71 C70 C73 C74 66.4(3) . . . . ?
C69 C70 C73 C74 -106.7(2) . . . . ?
O5 C75 C76 C77 9.5(3) . . . . ?
O6 C75 C76 C77 -173.77(14) . . . . ?
O5 C75 C76 C81 -170.35(17) . . . . ?
O6 C75 C76 C81 6.4(3) . . . . ?
C81 C76 C77 C78 0.0 . . . . ?
C75 C76 C77 C78 -179.83(16) . . . . ?
C76 C77 C78 C79 0.0 . . . . ?
C76 C77 C78 C83 -173.21(17) . . . . ?
C77 C78 C79 C80 0.0 . . . . ?
C83 C78 C79 C80 173.51(16) . . . . ?
C78 C79 C80 C81 0.0 . . . . ?
C79 C80 C81 C76 0.0 . . . . ?
C77 C76 C81 C80 0.0 . . . . ?
C75 C76 C81 C80 179.80(18) . . . . ?
C79 C78 C83 C84 34.5(2) . . . . ?
C77 C78 C83 C84 -152.14(17) . . . . ?
C79 C78 C83 C82 152.53(14) . . . . ?
C77 C78 C83 C82 -34.1(2) . . . . ?
O8 C85 C86 C87 -179.95(17) . . . . ?
O7 C85 C86 C87 -2.2(2) . . . . ?
O8 C85 C86 C91 5.4(3) . . . . ?
O7 C85 C86 C91 -176.90(14) . . . . ?
C91 C86 C87 C88 0.0 . . . . ?
C85 C86 C87 C88 -174.68(16) . . . . ?
C86 C87 C88 C89 0.0 . . . . ?
C87 C88 C89 C90 0.0 . . . . ?
C88 C89 C90 C91 0.0 . . . . ?
C88 C89 C90 C93 178.03(18) . . . . ?
C89 C90 C91 C86 0.0 . . . . ?
C93 C90 C91 C86 -178.08(18) . . . . ?
C87 C86 C91 C90 0.0 . . . . ?
C85 C86 C91 C90 174.64(16) . . . . ?
C91 C90 C93 C92 47.4(2) . . . . ?
C89 C90 C93 C92 -130.67(17) . . . . ?
C91 C90 C93 C94 164.98(14) . . . . ?
C89 C90 C93 C94 -13.1(2) . . . . ?
O9 C95 C96 C101 -142.5(3) . . . . ?
O10 C95 C96 C101 25.1(4) . . . . ?
O9 C95 C96 C97 47.0(4) . . . . ?
O10 C95 C96 C97 -145.4(3) . . . . ?
C101 C96 C97 C98 3.9(3) . . . . ?
C95 C96 C97 C98 173.6(2) . . . . ?
C96 C97 C98 C99 -1.3(4) . . . . ?
C97 C98 C99 C100 -2.1(4) . . . . ?
C98 C99 C100 C101 3.3(5) . . . . ?
C98 C99 C100 C103 -175.8(3) . . . . ?
C97 C96 C101 C100 -2.8(4) . . . . ?
C95 C96 C101 C100 -173.0(2) . . . . ?
C99 C100 C101 C96 -0.9(4) . . . . ?
C103 C100 C101 C96 178.2(3) . . . . ?
C99 C100 C103 C102 173.1(3) . . . . ?
C101 C100 C103 C102 -5.9(4) . . . . ?
C99 C100 C103 C104 58.1(4) . . . . ?
C101 C100 C103 C104 -121.0(3) . . . . ?
O11 C105 C106 C111 -91.7(3) . . . . ?
O12 C105 C106 C111 105.1(4) . . . . ?
O11 C105 C106 C107 96.4(3) . . . . ?
O12 C105 C106 C107 -66.8(5) . . . . ?
C111 C106 C107 C108 0.4(5) . . . . ?
C105 C106 C107 C108 172.3(3) . . . . ?
C106 C107 C108 C109 -0.9(4) . . . . ?
C106 C107 C108 C113 179.2(3) . . . . ?
C107 C108 C109 C110 0.6(4) . . . . ?
C113 C108 C109 C110 -179.4(3) . . . . ?
C108 C109 C110 C111 0.1(5) . . . . ?
C107 C106 C111 C110 0.4(4) . . . . ?
C105 C106 C111 C110 -171.8(3) . . . . ?
C109 C110 C111 C106 -0.6(4) . . . . ?
C109 C108 C113 C114 -85.7(3) . . . . ?
C107 C108 C113 C114 94.3(3) . . . . ?
C109 C108 C113 C112 38.3(4) . . . . ?
C107 C108 C113 C112 -141.8(3) . . . . ?
N7 C115 C116 C117 7.8(4) . . . . ?
C115 C116 C117 C118 -4.5(3) . . . . ?
C115 C116 C117 C120 177.8(2) . . . . ?
C116 C117 C118 C119 -2.0(3) . . . . ?
C120 C117 C118 C119 175.6(2) . . . . ?
C117 C118 C119 N7 6.4(4) . . . . ?
C118 C117 C120 C121 7.7(4) . . . . ?
C116 C117 C120 C121 -174.8(2) . . . . ?
C117 C120 C121 C122 177.9(2) . . . . ?
C120 C121 C122 C123 -5.6(4) . . . . ?
C120 C121 C122 C127 174.9(2) . . . . ?
C127 C122 C123 C124 2.4(3) . . . . ?
C121 C122 C123 C124 -177.2(2) . . . . ?
C122 C123 C124 C125 0.1(3) . . . . ?
C122 C123 C124 C135 -179.4(2) . . . . ?
C123 C124 C125 C126 -3.0(3) . . . . ?
C135 C124 C125 C126 176.6(2) . . . . ?
C124 C125 C126 C127 3.3(4) . . . . ?
C124 C125 C126 C128 179.9(2) . . . . ?
C125 C126 C127 C122 -0.6(3) . . . . ?
C128 C126 C127 C122 -177.1(2) . . . . ?
C123 C122 C127 C126 -2.1(3) . . . . ?
C121 C122 C127 C126 177.5(2) . . . . ?
C125 C126 C128 C129 -174.2(2) . . . . ?
C127 C126 C128 C129 2.3(3) . . . . ?
C126 C128 C129 C132 -175.90(19) . . . . ?
N8 C130 C131 C132 -3.6(3) . . . . ?
C130 C131 C132 C133 0.0(3) . . . . ?
C130 C131 C132 C129 179.19(19) . . . . ?
C128 C129 C132 C133 175.4(2) . . . . ?
C128 C129 C132 C131 -3.8(3) . . . . ?
C131 C132 C133 C134 0.8(3) . . . . ?
C129 C132 C133 C134 -178.44(18) . . . . ?
C132 C133 C134 N8 1.6(3) . . . . ?
N9 C137 C138 C139 -6.7(4) . . . . ?
N9 C137 C138 C136 178.79(19) . . . . ?
C137 C138 C139 C140 5.6(4) . . . . ?
C136 C138 C139 C140 179.6(2) . . . . ?
C138 C139 C140 C141 -2.4(3) . . . . ?
C139 C140 C141 N9 0.5(4) . . . . ?
N10 C142 C143 C144 -0.5(4) . . . . ?
C142 C143 C144 C145 -0.3(4) . . . . ?
C142 C143 C144 C147 174.7(2) . . . . ?
C143 C144 C145 C146 0.7(3) . . . . ?
C147 C144 C145 C146 -174.4(2) . . . . ?
C144 C145 C146 N10 -0.3(4) . . . . ?
C145 C144 C147 C148 -7.5(4) . . . . ?
C143 C144 C147 C148 177.8(2) . . . . ?
C144 C147 C148 C149 -178.2(2) . . . . ?
C147 C148 C149 C154 -172.0(2) . . . . ?
C147 C148 C149 C150 9.3(4) . . . . ?
C154 C149 C150 C151 1.1(3) . . . . ?
C148 C149 C150 C151 179.7(2) . . . . ?
C149 C150 C151 C152 -4.3(3) . . . . ?
C149 C150 C151 C162 -179.8(2) . . . . ?
C162 C151 C152 C153 -178.3(2) . . . . ?
C150 C151 C152 C153 6.5(3) . . . . ?
C151 C152 C153 C154 -5.5(3) . . . . ?
C151 C152 C153 C155 176.0(2) . . . . ?
C152 C153 C154 C149 2.5(4) . . . . ?
C155 C153 C154 C149 -179.3(2) . . . . ?
C150 C149 C154 C153 -0.2(4) . . . . ?
C148 C149 C154 C153 -178.9(2) . . . . ?
C154 C153 C155 C156 3.6(4) . . . . ?
C152 C153 C155 C156 -178.0(2) . . . . ?
C153 C155 C156 C159 179.1(2) . . . . ?
N12 C157 C158 C159 2.2(4) . . . . ?
C157 C158 C159 C160 -0.2(4) . . . . ?
C157 C158 C159 C156 178.9(2) . . . . ?
C155 C156 C159 C158 -29.8(4) . . . . ?
C155 C156 C159 C160 149.3(2) . . . . ?
C158 C159 C160 C161 -0.7(3) . . . . ?
C156 C159 C160 C161 -179.9(2) . . . . ?
C159 C160 C161 N12 -0.7(4) . . . . ?
N11 C164 C165 C163 -175.1(2) . . . . ?
N11 C164 C165 C166 -0.2(4) . . . . ?
C163 C165 C166 C167 175.2(2) . . . . ?
C164 C165 C166 C167 0.4(3) . . . . ?
C165 C166 C167 C168 0.7(4) . . . . ?
C166 C167 C168 N11 -2.0(4) . . . . ?
O14 C169 C170 C171 -171.3(2) . . . . ?
O13 C169 C170 C171 19.1(3) . . . . ?
Cd4 C169 C170 C171 21.5(9) . . . . ?
O14 C169 C170 C175 -2.8(4) . . . . ?
O13 C169 C170 C175 -172.38(18) . . . . ?
Cd4 C169 C170 C175 -170.0(6) . . . . ?
C175 C170 C171 C172 5.6(3) . . . . ?
C169 C170 C171 C172 174.2(2) . . . . ?
C170 C171 C172 C173 -7.8(4) . . . . ?
C171 C172 C173 C174 4.3(4) . . . . ?
C172 C173 C174 C175 0.8(4) . . . . ?
C172 C173 C174 C177 -170.5(2) . . . . ?
C173 C174 C175 C170 -3.1(4) . . . . ?
C177 C174 C175 C170 168.1(2) . . . . ?
C171 C170 C175 C174 0.2(3) . . . . ?
C169 C170 C175 C174 -169.9(2) . . . . ?
C175 C174 C177 C176 -116.9(3) . . . . ?
C173 C174 C177 C176 53.7(4) . . . . ?
C175 C174 C177 C178 116.4(3) . . . . ?
C173 C174 C177 C178 -73.0(3) . . . . ?
O16 C179 C180 C181 -173.1(2) . . . . ?
O15 C179 C180 C181 2.5(3) . . . . ?
O16 C179 C180 C185 10.0(3) . . . . ?
O15 C179 C180 C185 -174.50(18) . . . . ?
C179 C180 C181 C182 178.3(2) . . . . ?
C185 C180 C181 C182 -4.9(3) . . . . ?
C180 C181 C182 C187 -178.7(2) . . . . ?
C180 C181 C182 C183 7.2(4) . . . . ?
C181 C182 C183 C184 -5.5(3) . . . . ?
C187 C182 C183 C184 -179.9(2) . . . . ?
C182 C183 C184 C185 1.9(3) . . . . ?
C183 C184 C185 C180 0.6(3) . . . . ?
C181 C180 C185 C184 0.7(3) . . . . ?
C179 C180 C185 C184 178.0(2) . . . . ?
C181 C182 C187 C186 42.8(4) . . . . ?
C183 C182 C187 C186 -143.3(3) . . . . ?
C181 C182 C187 C188 -68.4(3) . . . . ?
C183 C182 C187 C188 105.5(3) . . . . ?
O18 C189 C190 C191 21.4(4) . . . . ?
O17 C189 C190 C191 -165.1(2) . . . . ?
O18 C189 C190 C195 -161.7(2) . . . . ?
O17 C189 C190 C195 11.8(3) . . . . ?
C189 C190 C191 C192 -177.2(2) . . . . ?
C195 C190 C191 C192 5.5(3) . . . . ?
C190 C191 C192 C193 -3.2(3) . . . . ?
C190 C191 C192 C197 176.8(2) . . . . ?
C191 C192 C193 C194 -0.1(3) . . . . ?
C197 C192 C193 C194 179.9(2) . . . . ?
C192 C193 C194 C195 0.5(4) . . . . ?
C193 C194 C195 C190 2.4(4) . . . . ?
C191 C190 C195 C194 -5.2(3) . . . . ?
C189 C190 C195 C194 177.6(2) . . . . ?
C193 C192 C197 C198 -116.2(3) . . . . ?
C191 C192 C197 C198 63.8(3) . . . . ?
C193 C192 C197 C196 133.8(2) . . . . ?
C191 C192 C197 C196 -46.2(3) . . . . ?
O20 C199 C200 C205 2.9(3) . . . . ?
O19 C199 C200 C205 -174.84(19) . . . . ?
O20 C199 C200 C201 176.67(18) . . . . ?
O19 C199 C200 C201 -1.1(3) . . . . ?
C205 C200 C201 C202 -2.4(3) . . . . ?
C199 C200 C201 C202 -176.49(18) . . . . ?
C200 C201 C202 C203 -2.8(3) . . . . ?
C200 C201 C202 C207 -174.35(18) . . . . ?
C201 C202 C203 C204 5.1(3) . . . . ?
C207 C202 C203 C204 176.7(2) . . . . ?
C202 C203 C204 C205 -2.2(3) . . . . ?
C201 C200 C205 C204 5.3(3) . . . . ?
C199 C200 C205 C204 179.38(19) . . . . ?
C203 C204 C205 C200 -3.2(3) . . . . ?
C203 C202 C207 C206 144.4(2) . . . . ?
C201 C202 C207 C206 -44.0(3) . . . . ?
C203 C202 C207 C208 29.1(3) . . . . ?
C201 C202 C207 C208 -159.3(2) . . . . ?
O22 C209 C210 C211 174.4(2) . . . . ?
O21 C209 C210 C211 -8.6(3) . . . . ?
O22 C209 C210 C215 2.5(3) . . . . ?
O21 C209 C210 C215 179.43(19) . . . . ?
C215 C210 C211 C212 -1.2(3) . . . . ?
C209 C210 C211 C212 -173.3(2) . . . . ?
C210 C211 C212 C213 -2.5(3) . . . . ?
C210 C211 C212 C217 -177.8(2) . . . . ?
C211 C212 C213 C214 1.9(3) . . . . ?
C217 C212 C213 C214 177.0(2) . . . . ?
C212 C213 C214 C215 2.5(3) . . . . ?
C211 C210 C215 C214 5.5(3) . . . . ?
C209 C210 C215 C214 177.67(19) . . . . ?
C213 C214 C215 C210 -6.2(3) . . . . ?
C211 C212 C217 C216 28.4(3) . . . . ?
C213 C212 C217 C216 -146.8(2) . . . . ?
C211 C212 C217 C218 138.7(2) . . . . ?
C213 C212 C217 C218 -36.5(3) . . . . ?
O23 C219 C220 C225 -10.9(3) . . . . ?
O24 C219 C220 C225 -179.8(2) . . . . ?
O23 C219 C220 C221 168.5(2) . . . . ?
O24 C219 C220 C221 -0.4(3) . . . . ?
C225 C220 C221 C222 -1.7(3) . . . . ?
C219 C220 C221 C222 178.9(2) . . . . ?
C220 C221 C222 C223 1.3(3) . . . . ?
C220 C221 C222 C227 -179.1(2) . . . . ?
C221 C222 C223 C224 -0.4(4) . . . . ?
C227 C222 C223 C224 -180.0(2) . . . . ?
C222 C223 C224 C225 0.1(3) . . . . ?
C221 C220 C225 C224 1.5(3) . . . . ?
C219 C220 C225 C224 -179.1(2) . . . . ?
C223 C224 C225 C220 -0.7(4) . . . . ?
C223 C222 C227 C228 35.5(3) . . . . ?
C221 C222 C227 C228 -144.1(2) . . . . ?
C223 C222 C227 C226 150.7(2) . . . . ?
C221 C222 C227 C226 -28.9(3) . . . . ?
O25 C239 C240 C241 24.7(3) . . . . ?
O26 C239 C240 C241 -177.9(2) . . . . ?
O25 C239 C240 C245 -166.5(2) . . . . ?
O26 C239 C240 C245 -9.1(3) . . . . ?
C245 C240 C241 C242 6.7(3) . . . . ?
C239 C240 C241 C242 175.4(2) . . . . ?
C240 C241 C242 C243 -2.8(3) . . . . ?
C240 C241 C242 C247 179.8(2) . . . . ?
C241 C242 C243 C244 1.7(4) . . . . ?
C247 C242 C243 C244 179.1(2) . . . . ?
C242 C243 C244 C245 -4.7(3) . . . . ?
C243 C244 C245 C240 8.2(3) . . . . ?
C241 C240 C245 C244 -9.6(3) . . . . ?
C239 C240 C245 C244 -178.1(2) . . . . ?
C243 C242 C247 C248 -56.0(3) . . . . ?
C241 C242 C247 C248 121.5(2) . . . . ?
C243 C242 C247 C246 59.3(3) . . . . ?
C241 C242 C247 C246 -123.2(2) . . . . ?
C2 C1 N1 C5 -3.7(3) . . . . ?
C2 C1 N1 Cd1 178.75(16) . . . . ?
C4 C5 N1 C1 3.4(3) . . . . ?
C4 C5 N1 Cd1 -179.03(16) . . . . ?
C17 C16 N2 C20 -4.3(4) . . . . ?
C17 C16 N2 Cd3 176.25(17) . . . 2_676 ?
C19 C20 N2 C16 2.4(4) . . . . ?
C19 C20 N2 Cd3 -178.27(19) . . . 2_676 ?
C24 C23 N3 C27 3.7(4) . . . . ?
C24 C23 N3 Cd1 170.99(18) . . . 1_655 ?
C26 C27 N3 C23 -7.7(3) . . . . ?
C26 C27 N3 Cd1 -174.30(17) . . . 1_655 ?
C31 C32 N4 C28 1.5(3) . . . . ?
C31 C32 N4 Cd2 -171.57(16) . . . . ?
C29 C28 N4 C32 1.7(3) . . . . ?
C29 C28 N4 Cd2 174.71(16) . . . . ?
C44 C43 N5 C47 -0.6(4) . . . . ?
C44 C43 N5 Cd3 177.33(19) . . . . ?
C46 C47 N5 C43 0.1(4) . . . . ?
C46 C47 N5 Cd3 -177.66(19) . . . . ?
C51 C50 N6 C54 -0.5(3) . . . . ?
C51 C50 N6 Cd2 179.07(17) . . . 1_655 ?
C53 C54 N6 C50 -0.7(3) . . . . ?
C53 C54 N6 Cd2 179.77(18) . . . 1_655 ?
C118 C119 N7 C115 -3.4(3) . . . . ?
C118 C119 N7 Cd4 179.50(18) . . . . ?
C116 C115 N7 C119 -3.7(3) . . . . ?
C116 C115 N7 Cd4 173.73(18) . . . . ?
C131 C130 N8 C134 6.0(3) . . . . ?
C131 C130 N8 Cd6 -170.60(18) . . . 2_577 ?
C133 C134 N8 C130 -4.6(3) . . . . ?
C133 C134 N8 Cd6 171.50(14) . . . 2_577 ?
C140 C141 N9 C137 -1.3(3) . . . . ?
C140 C141 N9 Cd4 -177.15(17) . . . 1_455 ?
C138 C137 N9 C141 4.1(3) . . . . ?
C138 C137 N9 Cd4 -179.78(17) . . . 1_455 ?
C145 C146 N10 C142 -0.5(4) . . . . ?
C145 C146 N10 Cd5 178.76(19) . . . . ?
C143 C142 N10 C146 0.9(3) . . . . ?
C143 C142 N10 Cd5 -178.39(18) . . . . ?
C165 C164 N11 C168 -1.0(4) . . . . ?
C165 C164 N11 Cd5 -173.12(19) . . . 1_455 ?
C167 C168 N11 C164 2.0(3) . . . . ?
C167 C168 N11 Cd5 173.65(16) . . . 1_455 ?
C160 C161 N12 C157 2.8(4) . . . . ?
C160 C161 N12 Cd6 173.14(19) . . . . ?
C158 C157 N12 C161 -3.3(3) . . . . ?
C158 C157 N12 Cd6 -173.92(18) . . . . ?
O2 C55 O1 Cd1 -15.46(19) . . . . ?
C56 C55 O1 Cd1 173.86(15) . . . . ?
O1 C55 O2 Cd1 15.9(2) . . . . ?
C56 C55 O2 Cd1 -173.38(15) . . . . ?
O4 C65 O3 Cd1 0.1(2) . . . . ?
C66 C65 O3 Cd1 179.59(17) . . . . ?
O6 C75 O5 Cd2 1.6(2) . . . . ?
C76 C75 O5 Cd2 178.27(18) . . . . ?
O5 C75 O6 Cd2 -1.5(2) . . . . ?
C76 C75 O6 Cd2 -178.60(15) . . . . ?
O8 C85 O7 Cd2 -7.9(3) . . . . ?
C86 C85 O7 Cd2 174.55(12) . . . . ?
O7 C85 O8 Cd1 57.7(8) . . . . ?
C86 C85 O8 Cd1 -124.9(6) . . . . ?
O10 C95 O9 Cd3 3.8(3) . . . . ?
C96 C95 O9 Cd3 172.4(2) . . . . ?
O9 C95 O10 Cd3 -3.8(3) . . . . ?
C96 C95 O10 Cd3 -171.8(2) . . . . ?
O11 C105 O12 Cd3 1.7(3) . . . 2_676 ?
C106 C105 O12 Cd3 166.3(2) . . . 2_676 ?
O14 C169 O13 Cd4 8.9(2) . . . . ?
C170 C169 O13 Cd4 179.41(15) . . . . ?
O13 C169 O14 Cd4 -8.7(2) . . . . ?
C170 C169 O14 Cd4 -176.9(2) . . . . ?
O15 C179 O16 Cd5 7.1(2) . . . . ?
C180 C179 O16 Cd5 -177.64(17) . . . . ?
O18 C189 O17 Cd5 -2.3(2) . . . . ?
C190 C189 O17 Cd5 -176.03(16) . . . . ?
O17 C189 O18 Cd5 2.2(2) . . . . ?
C190 C189 O18 Cd5 175.2(2) . . . . ?
O20 C199 O19 Cd5 -71.0(5) . . . . ?
C200 C199 O19 Cd5 106.3(4) . . . . ?
O19 C199 O20 Cd4 5.0(3) . . . . ?
C200 C199 O20 Cd4 -172.35(12) . . . . ?
O22 C209 O21 Cd6 -1.68(18) . . . . ?
C210 C209 O21 Cd6 -178.99(17) . . . . ?
O21 C209 O22 Cd6 1.69(18) . . . . ?
C210 C209 O22 Cd6 179.05(17) . . . . ?
O24 C219 O23 Cd6 6.8(3) . . . . ?
C220 C219 O23 Cd6 -161.66(15) . . . . ?
O23 C219 O24 Cd6 -0.7(8) . . . 2_577 ?
C220 C219 O24 Cd6 168.6(6) . . . 2_577 ?

_refine_diff_density_max         0.829
_refine_diff_density_min         -0.776
_refine_diff_density_rms         0.056







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

data_CP2
_database_code_depnum_ccdc_archive 'CCDC 2405227'
loop_
_audit_author_name
_audit_author_address
'Fei-Long Hu'
;Guangxi University for nationalities
China
;
_audit_update_record             
;
2024-11-25 deposited with the CCDC.	2025-03-20 downloaded from the CCDC.
;
_audit_creation_method           SHELXL-2019/1
_shelx_SHELXL_version_number     2019/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C96 H62 Cd3 N12 O24'
_chemical_formula_sum            'C96 H62 Cd3 N12 O24'
_chemical_formula_weight         2104.77

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                   14.4569(8)
_cell_length_b                   16.5945(9)
_cell_length_c                   18.5996(10)
_cell_angle_alpha                88.336(2)
_cell_angle_beta                 78.624(2)
_cell_angle_gamma                85.858(2)
_cell_volume                     4362.5(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    3915
_cell_measurement_theta_min      2.01
_cell_measurement_theta_max      25.17

_exptl_crystal_description       block
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.602
_exptl_crystal_F_000             2116
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.180
_exptl_absorpt_coefficient_mu    0.811
_shelx_estimated_absorpt_T_min   0.842
_shelx_estimated_absorpt_T_max   0.868
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.81
_exptl_absorpt_correction_T_max  0.84
_exptl_absorpt_process_details   'SADABS; Bruker-2018'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            82668
_diffrn_reflns_av_unetI/netI     0.0847
_diffrn_reflns_av_R_equivalents  0.0170
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         1.649
_diffrn_reflns_theta_max         27.537
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             20011
_reflns_number_gt                11645
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2019/1 (Sheldrick, 2019)'
_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)+(0.04P)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         20011
_refine_ls_number_parameters     1216
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0812
_refine_ls_R_factor_gt           0.0536
_refine_ls_wR_factor_ref         0.1136
_refine_ls_wR_factor_gt          0.1100
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_restrained_S_all      1.028
_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
C1 C 0.0657(3) 1.0733(2) 1.0137(2) 0.0556(11) Uani 1 1 d . . . . .
H1 H 0.091359 1.040829 1.048844 0.067 Uiso 1 1 calc R U . . .
C2 C 0.0806(3) 1.0485(2) 0.9417(2) 0.0548(11) Uani 1 1 d . . . . .
H2 H 0.116944 0.999602 0.927317 0.066 Uiso 1 1 calc R U . . .
C3 C 0.0418(3) 1.0958(2) 0.8904(2) 0.0521(10) Uani 1 1 d . . . . .
C4 C -0.0104(3) 1.1673(2) 0.9115(2) 0.0553(11) Uani 1 1 d . . . . .
H4 H -0.036400 1.199615 0.876444 0.066 Uiso 1 1 calc R U . . .
C5 C -0.0251(3) 1.1923(2) 0.9847(2) 0.0539(10) Uani 1 1 d . . . . .
H5 H -0.061380 1.241245 0.999231 0.065 Uiso 1 1 calc R U . . .
C6 C 0.0566(3) 1.0658(2) 0.8145(2) 0.0543(10) Uani 1 1 d . . . . .
H6 H 0.088944 1.013970 0.806556 0.065 Uiso 1 1 calc R U . . .
C7 C 0.0322(3) 1.0995(2) 0.7593(2) 0.0504(10) Uani 1 1 d . . . . .
H7 H -0.004552 1.149323 0.767623 0.060 Uiso 1 1 calc R U . . .
C8 C 0.0537(3) 1.0711(2) 0.6825(2) 0.0500(10) Uani 1 1 d . . . . .
C9 C 0.0348(3) 1.1244(2) 0.6276(2) 0.0486(10) Uani 1 1 d . . . . .
H9 H 0.006656 1.176783 0.640618 0.058 Uiso 1 1 calc R U . . .
C10 C 0.0556(3) 1.1038(2) 0.5550(2) 0.0472(9) Uani 1 1 d . . . . .
C11 C 0.0964(3) 1.0260(2) 0.5366(2) 0.0474(9) Uani 1 1 d . . . . .
H11 H 0.111368 1.010513 0.486637 0.057 Uiso 1 1 calc R U . . .
C12 C 0.1157(3) 0.9702(2) 0.5919(2) 0.0469(9) Uani 1 1 d . . . . .
C13 C 0.0928(3) 0.9944(2) 0.6637(2) 0.0493(10) Uani 1 1 d . . . . .
H13 H 0.104230 0.957362 0.701371 0.059 Uiso 1 1 calc R U . . .
C14 C 0.1607(3) 0.8894(2) 0.5710(2) 0.0495(10) Uani 1 1 d . . . . .
H14 H 0.171336 0.877271 0.520329 0.059 Uiso 1 1 calc R U . . .
C15 C 0.1867(3) 0.8346(2) 0.6123(2) 0.0524(10) Uani 1 1 d . . . . .
H15 H 0.179365 0.846385 0.662832 0.063 Uiso 1 1 calc R U . . .
C16 C 0.2803(3) 0.6182(2) 0.6201(2) 0.0538(10) Uani 1 1 d . . . . .
H16 H 0.290819 0.579457 0.656766 0.065 Uiso 1 1 calc R U . . .
C17 C 0.2408(3) 0.6954(2) 0.6415(2) 0.0533(10) Uani 1 1 d . . . . .
H17 H 0.223085 0.707658 0.692187 0.064 Uiso 1 1 calc R U . . .
C18 C 0.2272(3) 0.7546(2) 0.5889(2) 0.0502(10) Uani 1 1 d . . . . .
C19 C 0.2517(3) 0.7323(2) 0.5158(2) 0.0528(10) Uani 1 1 d . . . . .
H19 H 0.242513 0.769662 0.477756 0.063 Uiso 1 1 calc R U . . .
C20 C 0.2906(3) 0.6525(2) 0.4990(2) 0.0542(10) Uani 1 1 d . . . . .
H20 H 0.308186 0.637719 0.448944 0.065 Uiso 1 1 calc R U . . .
C21 C 0.0388(3) 1.1593(2) 0.4978(2) 0.0502(10) Uani 1 1 d . . . . .
C22 C 0.0307(3) 1.2041(2) 0.4475(2) 0.0489(10) Uani 1 1 d . . . . .
C23 C 0.0378(3) 1.2192(2) 0.3160(2) 0.0516(10) Uani 1 1 d . . . . .
H23 H 0.060588 1.164100 0.310818 0.062 Uiso 1 1 calc R U . . .
C24 C 0.0186(3) 1.2524(2) 0.3857(2) 0.0492(10) Uani 1 1 d . . . . .
C25 C -0.0130(3) 1.3323(2) 0.3912(2) 0.0556(11) Uani 1 1 d . . . . .
H25 H -0.026968 1.357213 0.437803 0.067 Uiso 1 1 calc R U . . .
C26 C -0.0247(3) 1.3764(2) 0.3295(2) 0.0563(11) Uani 1 1 d . . . . .
H26 H -0.045826 1.431965 0.332950 0.068 Uiso 1 1 calc R U . . .
C27 C -0.0053(3) 1.3390(2) 0.2627(2) 0.0509(10) Uani 1 1 d . . . . .
H27 H -0.013929 1.369187 0.220008 0.061 Uiso 1 1 calc R U . . .
C28 C 0.4543(3) 0.2939(2) 0.5609(2) 0.0532(10) Uani 1 1 d . . . . .
H28 H 0.432101 0.313917 0.608945 0.064 Uiso 1 1 calc R U . . .
C29 C 0.5014(3) 0.2173(2) 0.5523(2) 0.0540(10) Uani 1 1 d . . . . .
H29 H 0.511797 0.185663 0.593690 0.065 Uiso 1 1 calc R U . . .
C30 C 0.5326(3) 0.1885(2) 0.4817(2) 0.0517(10) Uani 1 1 d . . . . .
C31 C 0.5189(3) 0.2358(2) 0.4237(2) 0.0535(10) Uani 1 1 d . . . . .
H31 H 0.541632 0.218420 0.374784 0.064 Uiso 1 1 calc R U . . .
C32 C 0.4713(3) 0.3094(2) 0.4379(3) 0.0559(11) Uani 1 1 d . . . . .
H32 H 0.460084 0.341522 0.396955 0.067 Uiso 1 1 calc R U . . .
C33 C 0.5810(3) 0.1079(2) 0.4688(2) 0.0535(10) Uani 1 1 d . . . . .
H33 H 0.602301 0.095961 0.418390 0.064 Uiso 1 1 calc R U . . .
C34 C 0.5997(3) 0.0518(2) 0.5113(2) 0.0528(10) Uani 1 1 d . . . . .
H34 H 0.580770 0.062776 0.562164 0.063 Uiso 1 1 calc R U . . .
C35 C 0.6473(3) -0.0295(2) 0.4932(2) 0.0517(10) Uani 1 1 d . . . . .
C36 C 0.6676(3) -0.0804(2) 0.5491(2) 0.0506(10) Uani 1 1 d . . . . .
H36 H 0.654040 -0.061629 0.598065 0.061 Uiso 1 1 calc R U . . .
C37 C 0.7075(3) -0.1589(2) 0.5350(2) 0.0513(10) Uani 1 1 d . . . . .
C38 C 0.7300(3) -0.1861(2) 0.4637(2) 0.0477(9) Uani 1 1 d . . . . .
H38 H 0.759276 -0.238833 0.454057 0.057 Uiso 1 1 calc R U . . .
C39 C 0.7101(3) -0.1369(2) 0.4056(2) 0.0506(10) Uani 1 1 d . . . . .
C40 C 0.6691(3) -0.0577(2) 0.4219(2) 0.0496(10) Uani 1 1 d . . . . .
H40 H 0.656196 -0.023048 0.383040 0.060 Uiso 1 1 calc R U . . .
C41 C 0.7298(3) -0.1705(2) 0.3315(2) 0.0501(10) Uani 1 1 d . . . . .
H41 H 0.764196 -0.221682 0.325431 0.060 Uiso 1 1 calc R U . . .
C42 C 0.7057(3) -0.1383(3) 0.2750(2) 0.0551(10) Uani 1 1 d . . . . .
H42 H 0.670467 -0.087682 0.282716 0.066 Uiso 1 1 calc R U . . .
C43 C 0.7251(3) -0.1419(3) 0.0707(2) 0.0597(11) Uani 1 1 d . . . . .
H43 H 0.715471 -0.105583 0.031960 0.072 Uiso 1 1 calc R U . . .
C44 C 0.7097(3) -0.1140(3) 0.1418(2) 0.0576(11) Uani 1 1 d . . . . .
H44 H 0.689651 -0.058956 0.151841 0.069 Uiso 1 1 calc R U . . .
C45 C 0.7239(3) -0.1672(3) 0.1985(2) 0.0556(11) Uani 1 1 d . . . . .
C46 C 0.7537(3) -0.2473(3) 0.1835(3) 0.0609(11) Uani 1 1 d . . . . .
H46 H 0.764103 -0.283525 0.222056 0.073 Uiso 1 1 calc R U . . .
C47 C 0.7686(3) -0.2749(3) 0.1112(2) 0.0595(11) Uani 1 1 d . . . . .
H47 H 0.788440 -0.329849 0.100890 0.071 Uiso 1 1 calc R U . . .
C48 C 0.7228(3) -0.2120(2) 0.5952(2) 0.0504(10) Uani 1 1 d . . . . .
C49 C 0.7339(3) -0.2576(2) 0.6415(2) 0.0488(10) Uani 1 1 d . . . . .
C50 C 0.7490(3) -0.2812(2) 0.7682(2) 0.0499(10) Uani 1 1 d . . . . .
H50 H 0.750105 -0.224529 0.773602 0.060 Uiso 1 1 calc R U . . .
C51 C 0.7417(3) -0.3118(2) 0.7014(2) 0.0521(10) Uani 1 1 d . . . . .
C52 C 0.7395(3) -0.3948(2) 0.6932(2) 0.0563(11) Uani 1 1 d . . . . .
H52 H 0.734190 -0.415895 0.647392 0.068 Uiso 1 1 calc R U . . .
C53 C 0.7452(3) -0.4468(3) 0.7526(2) 0.0569(11) Uani 1 1 d . . . . .
H53 H 0.743780 -0.503458 0.747553 0.068 Uiso 1 1 calc R U . . .
C54 C 0.7529(3) -0.4149(3) 0.8195(2) 0.0594(11) Uani 1 1 d . . . . .
H54 H 0.756988 -0.450163 0.860066 0.071 Uiso 1 1 calc R U . . .
C55 C -0.2977(3) 1.2043(2) 0.1911(2) 0.0538(10) Uani 1 1 d . . . . .
C56 C -0.3427(3) 1.2762(3) 0.1733(2) 0.0583(11) Uani 1 1 d . . . . .
H56 H -0.306484 1.319984 0.153273 0.070 Uiso 1 1 calc R U . . .
C57 C -0.4407(3) 1.2847(3) 0.1845(2) 0.0611(11) Uani 1 1 d . . . . .
H57 H -0.471416 1.334190 0.171949 0.073 Uiso 1 1 calc R U . . .
C58 C -0.4942(3) 1.2209(2) 0.2141(2) 0.0571(11) Uani 1 1 d . . . . .
H58 H -0.561296 1.226920 0.222217 0.068 Uiso 1 1 calc R U . . .
C59 C -0.4493(3) 1.1489(3) 0.2317(2) 0.0573(11) Uani 1 1 d . . . . .
C60 C -0.3506(3) 1.1398(2) 0.2209(2) 0.0513(10) Uani 1 1 d . . . . .
H60 H -0.319950 1.090424 0.233563 0.062 Uiso 1 1 calc R U . . .
C61 C -0.1936(3) 1.1987(3) 0.1793(2) 0.0539(10) Uani 1 1 d . . . . .
C62 C 0.1631(3) 1.0920(2) 0.1638(2) 0.0525(10) Uani 1 1 d . . . . .
C63 C 0.2385(3) 1.0328(2) 0.1768(2) 0.0543(11) Uani 1 1 d . . . . .
C64 C 0.3286(3) 1.0333(2) 0.1318(2) 0.0541(10) Uani 1 1 d . . . . .
H64 H 0.342936 1.073630 0.094777 0.065 Uiso 1 1 calc R U . . .
C65 C 0.3972(3) 0.9722(2) 0.1434(2) 0.0578(11) Uani 1 1 d . . . . .
H65 H 0.455079 0.966572 0.108841 0.069 Uiso 1 1 calc R U . . .
C66 C 0.3830(3) 0.9209(3) 0.2026(2) 0.0610(12) Uani 1 1 d . . . . .
H66 H 0.432689 0.883872 0.211912 0.073 Uiso 1 1 calc R U . . .
C67 C 0.2938(3) 0.9236(3) 0.2496(3) 0.0595(11) Uani 1 1 d . . . . .
C68 C 0.2211(3) 0.9791(2) 0.2357(2) 0.0564(11) Uani 1 1 d . . . . .
H68 H 0.160240 0.979904 0.266559 0.068 Uiso 1 1 calc R U . . .
C69 C 0.4492(3) 0.5180(2) 0.3794(2) 0.0551(10) Uani 1 1 d . . . . .
C70 C 0.4880(3) 0.5556(3) 0.3093(2) 0.0581(11) Uani 1 1 d . . . . .
C71 C 0.4335(3) 0.6121(2) 0.2767(2) 0.0601(11) Uani 1 1 d . . . . .
H71 H 0.373268 0.632086 0.302666 0.072 Uiso 1 1 calc R U . . .
C72 C 0.4676(3) 0.6397(3) 0.2051(3) 0.0642(12) Uani 1 1 d . . . . .
H72 H 0.430995 0.678626 0.182260 0.077 Uiso 1 1 calc R U . . .
C73 C 0.5561(3) 0.6093(3) 0.1677(3) 0.0643(12) Uani 1 1 d . . . . .
H73 H 0.579540 0.627511 0.119037 0.077 Uiso 1 1 calc R U . . .
C74 C 0.6095(3) 0.5532(3) 0.2006(3) 0.0637(12) Uani 1 1 d . . . . .
C75 C 0.5755(3) 0.5267(2) 0.2718(2) 0.0566(11) Uani 1 1 d . . . . .
H75 H 0.612728 0.488447 0.294830 0.068 Uiso 1 1 calc R U . . .
C76 C 0.1980(3) 0.4169(3) 0.5690(3) 0.0641(13) Uani 1 1 d . . . . .
C77 C 0.1120(4) 0.3730(3) 0.6070(3) 0.0704(13) Uani 1 1 d . . . . .
C78 C 0.0371(3) 0.3709(3) 0.5715(3) 0.0665(13) Uani 1 1 d . . . . .
H78 H 0.041447 0.393310 0.523473 0.080 Uiso 1 1 calc R U . . .
C79 C -0.0448(3) 0.3361(3) 0.6060(3) 0.0643(12) Uani 1 1 d . . . . .
C80 C -0.0517(4) 0.3016(3) 0.6755(3) 0.0699(13) Uani 1 1 d . . . . .
H80 H -0.108174 0.278217 0.698961 0.084 Uiso 1 1 calc R U . . .
C81 C 0.0255(3) 0.3017(3) 0.7108(3) 0.0686(13) Uani 1 1 d . . . . .
H81 H 0.022637 0.277166 0.757900 0.082 Uiso 1 1 calc R U . . .
C82 C 0.1067(3) 0.3383(3) 0.6756(3) 0.0724(14) Uani 1 1 d . . . . .
H82 H 0.158949 0.339228 0.699454 0.087 Uiso 1 1 calc R U . . .
C83 C 0.9414(3) -0.3853(3) 0.9478(3) 0.0593(11) Uani 1 1 d . . . . .
C84 C 1.0274(3) -0.3955(3) 0.9810(3) 0.0628(12) Uani 1 1 d . . . . .
C85 C 1.0145(4) -0.4006(3) 1.0567(3) 0.0684(13) Uani 1 1 d . . . . .
H85 H 0.952547 -0.394563 1.085740 0.082 Uiso 1 1 calc R U . . .
C86 C 1.0931(4) -0.4146(3) 1.0906(3) 0.0679(13) Uani 1 1 d . . . . .
C87 C 1.1831(4) -0.4255(3) 1.0483(3) 0.0654(12) Uani 1 1 d . . . . .
H87 H 1.235947 -0.436007 1.071254 0.078 Uiso 1 1 calc R U . . .
C88 C 1.1963(4) -0.4211(2) 0.9722(3) 0.0646(12) Uani 1 1 d . . . . .
H88 H 1.258127 -0.427810 0.943121 0.078 Uiso 1 1 calc R U . . .
C89 C 1.1184(3) -0.4069(3) 0.9391(3) 0.0651(12) Uani 1 1 d . . . . .
H89 H 1.127328 -0.404820 0.887089 0.078 Uiso 1 1 calc R U . . .
C90 C 0.5741(3) -0.2556(3) 0.9839(3) 0.0603(11) Uani 1 1 d . . . . .
C91 C 0.4776(3) -0.2416(3) 1.0149(3) 0.0628(12) Uani 1 1 d . . . . .
C92 C 0.4343(3) -0.1673(3) 1.0006(3) 0.0644(12) Uani 1 1 d . . . . .
H92 H 0.469882 -0.128074 0.971321 0.077 Uiso 1 1 calc R U . . .
C93 C 0.3393(3) -0.1501(3) 1.0288(3) 0.0647(12) Uani 1 1 d . . . . .
C94 C 0.2866(3) -0.2082(3) 1.0705(3) 0.0622(12) Uani 1 1 d . . . . .
H94 H 0.221213 -0.196562 1.089723 0.075 Uiso 1 1 calc R U . . .
C95 C 0.3296(3) -0.2828(3) 1.0839(3) 0.0692(13) Uani 1 1 d . . . . .
H95 H 0.293578 -0.322400 1.112283 0.083 Uiso 1 1 calc R U . . .
C96 C 0.4252(3) -0.3000(3) 1.0560(3) 0.0664(12) Uani 1 1 d . . . . .
H96 H 0.454562 -0.351413 1.064975 0.080 Uiso 1 1 calc R U . . .
Cd1 Cd 0.00026(2) 1.19274(2) 0.15097(2) 0.05102(9) Uani 1 1 d . . . . .
Cd2 Cd 0.36578(2) 0.46786(2) 0.51756(2) 0.05427(10) Uani 1 1 d . . . . .
Cd3 Cd 0.75958(2) -0.27289(2) 0.93924(2) 0.05586(10) Uani 1 1 d . . . . .
N1 N 0.0135(2) 1.1454(2) 1.03521(19) 0.0550(9) Uani 1 1 d . . . . .
N2 N 0.3037(2) 0.59737(19) 0.5500(2) 0.0543(9) Uani 1 1 d . . . . .
N3 N 0.0255(2) 1.26133(19) 0.25649(18) 0.0536(9) Uani 1 1 d . . . . .
N4 N 0.4395(2) 0.3397(2) 0.5036(2) 0.0538(9) Uani 1 1 d . . . . .
N5 N 0.7544(2) -0.2220(2) 0.05509(19) 0.0566(9) Uani 1 1 d . . . . .
N6 N 0.7546(2) -0.3327(2) 0.82720(19) 0.0546(9) Uani 1 1 d . . . . .
N7 N -0.5054(3) 1.0889(2) 0.2620(2) 0.0562(9) Uani 1 1 d . . . . .
N8 N 0.2751(3) 0.8734(2) 0.3182(2) 0.0591(9) Uani 1 1 d . . . . .
N9 N 0.7020(3) 0.5147(2) 0.1699(2) 0.0636(10) Uani 1 1 d . . . . .
N10 N -0.1233(3) 0.3353(2) 0.5737(2) 0.0641(10) Uani 1 1 d . . . . .
N11 N 0.2933(3) -0.0694(2) 1.0140(2) 0.0689(11) Uani 1 1 d . . . . .
N12 N 1.0786(3) -0.4201(2) 1.1676(2) 0.0687(11) Uani 1 1 d . . . . .
O1 O -0.14968(19) 1.25813(16) 0.15334(15) 0.0549(7) Uani 1 1 d . . . . .
O2 O -0.15121(19) 1.13288(16) 0.19387(15) 0.0514(7) Uani 1 1 d . . . . .
O3 O -0.4658(2) 1.02807(17) 0.28302(16) 0.0581(7) Uani 1 1 d . . . . .
O4 O -0.5903(2) 1.09646(16) 0.26899(16) 0.0578(7) Uani 1 1 d . . . . .
O5 O 0.18263(19) 1.15201(16) 0.12315(15) 0.0536(7) Uani 1 1 d . . . . .
O6 O 0.07977(19) 1.08285(15) 0.19592(15) 0.0536(7) Uani 1 1 d . . . . .
O7 O 0.2008(2) 0.88307(17) 0.36219(17) 0.0632(8) Uani 1 1 d . . . . .
O8 O 0.3396(2) 0.82499(17) 0.32741(17) 0.0634(8) Uani 1 1 d . . . . .
O9 O 0.3615(2) 0.51561(16) 0.39635(16) 0.0594(7) Uani 1 1 d . . . . .
O10 O 0.5001(2) 0.50948(16) 0.42624(16) 0.0606(8) Uani 1 1 d . . . . .
O11 O 0.7380(2) 0.55911(17) 0.11989(18) 0.0655(8) Uani 1 1 d . . . . .
O12 O 0.7382(2) 0.44997(18) 0.18979(17) 0.0670(8) Uani 1 1 d . . . . .
O13 O 0.2480(2) 0.44355(18) 0.60742(18) 0.0697(9) Uani 1 1 d . . . . .
O14 O 0.2055(2) 0.41925(17) 0.5039(2) 0.0646(8) Uani 1 1 d . . . . .
O15 O -0.1898(2) 0.29376(18) 0.58468(17) 0.0677(8) Uani 1 1 d . . . . .
O16 O -0.1225(2) 0.38620(18) 0.52024(18) 0.0676(8) Uani 1 1 d . . . . .
O17 O 0.9423(2) -0.41792(18) 0.88837(19) 0.0721(9) Uani 1 1 d . . . . .
O18 O 0.8835(2) -0.34494(18) 0.99184(18) 0.0736(9) Uani 1 1 d . . . . .
O19 O 1.1387(2) -0.41531(17) 1.20610(18) 0.0679(8) Uani 1 1 d . . . . .
O20 O 0.9982(2) -0.43228(18) 1.19987(18) 0.0686(8) Uani 1 1 d . . . . .
O21 O 0.61621(19) -0.20389(16) 0.94536(15) 0.0564(7) Uani 1 1 d . . . . .
O22 O 0.6096(2) -0.31791(17) 1.00967(17) 0.0628(8) Uani 1 1 d . . . . .
O23 O 0.3365(2) -0.01705(18) 0.97651(18) 0.0668(8) Uani 1 1 d . . . . .
O24 O 0.2075(2) -0.06799(17) 1.04072(18) 0.0662(8) 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
C1 C2 1.384(6) . ?
C1 N1 1.392(5) . ?
C1 H1 0.9500 . ?
C2 C3 1.395(6) . ?
C2 H2 0.9500 . ?
C3 C4 1.382(6) . ?
C3 C6 1.480(6) . ?
C4 C5 1.406(6) . ?
C4 H4 0.9500 . ?
C5 N1 1.379(5) . ?
C5 H5 0.9500 . ?
C6 C7 1.254(5) . ?
C6 H6 0.9500 . ?
C7 C8 1.483(6) . ?
C7 H7 0.9500 . ?
C8 C13 1.380(5) . ?
C8 C9 1.387(5) . ?
C9 C10 1.372(5) . ?
C9 H9 0.9500 . ?
C10 C11 1.403(5) . ?
C10 C21 1.432(6) . ?
C11 C12 1.418(5) . ?
C11 H11 0.9500 . ?
C12 C13 1.376(5) . ?
C12 C14 1.476(5) . ?
C13 H13 0.9500 . ?
C14 C15 1.257(5) . ?
C14 H14 0.9500 . ?
C15 C18 1.454(6) . ?
C15 H15 0.9500 . ?
C16 N2 1.330(5) . ?
C16 C17 1.401(5) . ?
C16 H16 0.9500 . ?
C17 C18 1.398(6) . ?
C17 H17 0.9500 . ?
C18 C19 1.390(6) . ?
C19 C20 1.419(5) . ?
C19 H19 0.9500 . ?
C20 N2 1.329(5) . ?
C20 H20 0.9500 . ?
C21 C22 1.197(5) . ?
C22 C24 1.413(5) . ?
C23 N3 1.327(5) . ?
C23 C24 1.392(5) . ?
C23 H23 0.9500 . ?
C24 C25 1.371(5) . ?
C25 C26 1.376(6) . ?
C25 H25 0.9500 . ?
C26 C27 1.374(5) . ?
C26 H26 0.9500 . ?
C27 N3 1.334(5) . ?
C27 H27 0.9500 . ?
C28 N4 1.333(5) . ?
C28 C29 1.396(6) . ?
C28 H28 0.9500 . ?
C29 C30 1.388(6) . ?
C29 H29 0.9500 . ?
C30 C31 1.355(6) . ?
C30 C33 1.466(6) . ?
C31 C32 1.363(5) . ?
C31 H31 0.9500 . ?
C32 N4 1.319(5) . ?
C32 H32 0.9500 . ?
C33 C34 1.253(5) . ?
C33 H33 0.9500 . ?
C34 C35 1.487(6) . ?
C34 H34 0.9500 . ?
C35 C36 1.383(6) . ?
C35 C40 1.389(5) . ?
C36 C37 1.397(5) . ?
C36 H36 0.9500 . ?
C37 C38 1.383(5) . ?
C37 C48 1.446(6) . ?
C38 C39 1.398(5) . ?
C38 H38 0.9500 . ?
C39 C40 1.417(5) . ?
C39 C41 1.470(6) . ?
C40 H40 0.9500 . ?
C41 C42 1.264(5) . ?
C41 H41 0.9500 . ?
C42 C45 1.482(6) . ?
C42 H42 0.9500 . ?
C43 C44 1.386(6) . ?
C43 N5 1.387(5) . ?
C43 H43 0.9500 . ?
C44 C45 1.393(6) . ?
C44 H44 0.9500 . ?
C45 C46 1.386(6) . ?
C46 C47 1.404(6) . ?
C46 H46 0.9500 . ?
C47 N5 1.380(5) . ?
C47 H47 0.9500 . ?
C48 C49 1.158(5) . ?
C49 C51 1.427(6) . ?
C50 C51 1.381(6) . ?
C50 N6 1.383(5) . ?
C50 H50 0.9500 . ?
C51 C52 1.394(5) . ?
C52 C53 1.393(6) . ?
C52 H52 0.9500 . ?
C53 C54 1.392(6) . ?
C53 H53 0.9500 . ?
C54 N6 1.379(5) . ?
C54 H54 0.9500 . ?
C55 C56 1.381(5) . ?
C55 C60 1.397(6) . ?
C55 C61 1.473(6) . ?
C56 C57 1.389(6) . ?
C56 H56 0.9500 . ?
C57 C58 1.392(6) . ?
C57 H57 0.9500 . ?
C58 C59 1.381(6) . ?
C58 H58 0.9500 . ?
C59 N7 1.368(5) . ?
C59 C60 1.398(6) . ?
C60 H60 0.9500 . ?
C61 O1 1.246(5) . ?
C61 O2 1.262(5) . ?
C61 Cd1 2.743(4) . ?
C62 O5 1.248(5) . ?
C62 O6 1.252(5) . ?
C62 C63 1.464(6) . ?
C63 C68 1.387(6) . ?
C63 C64 1.403(6) . ?
C64 C65 1.408(6) . ?
C64 H64 0.9500 . ?
C65 C66 1.365(6) . ?
C65 H65 0.9500 . ?
C66 C67 1.407(6) . ?
C66 H66 0.9500 . ?
C67 C68 1.405(6) . ?
C67 N8 1.493(6) . ?
C68 H68 0.9500 . ?
C69 O10 1.244(5) . ?
C69 O9 1.248(5) . ?
C69 C70 1.457(6) . ?
C69 Cd2 2.747(4) . ?
C70 C75 1.378(6) . ?
C70 C71 1.385(6) . ?
C71 C72 1.401(6) . ?
C71 H71 0.9500 . ?
C72 C73 1.397(6) . ?
C72 H72 0.9500 . ?
C73 C74 1.373(6) . ?
C73 H73 0.9500 . ?
C74 C75 1.390(6) . ?
C74 N9 1.455(6) . ?
C75 H75 0.9500 . ?
C76 O14 1.194(6) . ?
C76 O13 1.223(6) . ?
C76 C77 1.526(6) . ?
C76 Cd2 2.617(4) . ?
C77 C82 1.375(7) . ?
C77 C78 1.379(6) . ?
C78 C79 1.387(6) . ?
C78 H78 0.9500 . ?
C79 C80 1.387(6) . ?
C79 N10 1.387(6) . ?
C80 C81 1.402(6) . ?
C80 H80 0.9500 . ?
C81 C82 1.397(6) . ?
C81 H81 0.9500 . ?
C82 H82 0.9500 . ?
C83 O18 1.226(5) . ?
C83 O17 1.242(5) . ?
C83 C84 1.490(6) . ?
C84 C85 1.384(6) . ?
C84 C89 1.394(6) . ?
C85 C86 1.408(6) . ?
C85 H85 0.9500 . ?
C86 C87 1.384(6) . ?
C86 N12 1.407(6) . ?
C87 C88 1.390(6) . ?
C87 H87 0.9500 . ?
C88 C89 1.390(6) . ?
C88 H88 0.9500 . ?
C89 H89 0.9500 . ?
C90 O21 1.220(5) . ?
C90 O22 1.246(5) . ?
C90 C91 1.406(6) . ?
C90 Cd3 2.643(5) . ?
C91 C92 1.386(6) . ?
C91 C96 1.391(6) . ?
C92 C93 1.381(6) . ?
C92 H92 0.9500 . ?
C93 C94 1.394(6) . ?
C93 N11 1.494(6) . ?
C94 C95 1.383(6) . ?
C94 H94 0.9500 . ?
C95 C96 1.389(6) . ?
C95 H95 0.9500 . ?
C96 H96 0.9500 . ?
Cd1 N1 2.281(3) 1_554 ?
Cd1 O6 2.309(3) . ?
Cd1 O1 2.346(3) . ?
Cd1 N3 2.398(3) . ?
Cd1 O2 2.449(3) . ?
Cd1 O5 2.627(3) . ?
Cd2 O13 2.189(3) . ?
Cd2 N4 2.307(3) . ?
Cd2 N2 2.318(3) . ?
Cd2 O9 2.379(3) . ?
Cd2 O10 2.434(3) 2_666 ?
Cd2 O10 2.440(3) . ?
Cd2 O14 2.569(3) . ?
Cd3 O21 2.278(3) . ?
Cd3 N5 2.323(4) 1_556 ?
Cd3 N6 2.350(3) . ?
Cd3 O5 2.407(3) 2_666 ?
Cd3 O18 2.431(3) . ?
Cd3 O22 2.456(3) . ?
N7 O4 1.205(4) . ?
N7 O3 1.217(4) . ?
N8 O7 1.219(4) . ?
N8 O8 1.221(4) . ?
N9 O11 1.227(4) . ?
N9 O12 1.240(4) . ?
N10 O15 1.205(4) . ?
N10 O16 1.284(5) . ?
N11 O23 1.227(5) . ?
N11 O24 1.241(5) . ?
N12 O20 1.226(5) . ?
N12 O19 1.238(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
C2 C1 N1 120.7(4) . . ?
C2 C1 H1 119.6 . . ?
N1 C1 H1 119.6 . . ?
C1 C2 C3 119.6(4) . . ?
C1 C2 H2 120.2 . . ?
C3 C2 H2 120.2 . . ?
C4 C3 C2 119.9(4) . . ?
C4 C3 C6 122.2(4) . . ?
C2 C3 C6 117.9(4) . . ?
C3 C4 C5 120.3(4) . . ?
C3 C4 H4 119.8 . . ?
C5 C4 H4 119.8 . . ?
N1 C5 C4 119.6(4) . . ?
N1 C5 H5 120.2 . . ?
C4 C5 H5 120.2 . . ?
C7 C6 C3 128.8(4) . . ?
C7 C6 H6 115.6 . . ?
C3 C6 H6 115.6 . . ?
C6 C7 C8 128.0(4) . . ?
C6 C7 H7 116.0 . . ?
C8 C7 H7 116.0 . . ?
C13 C8 C9 119.0(4) . . ?
C13 C8 C7 122.6(4) . . ?
C9 C8 C7 118.4(4) . . ?
C10 C9 C8 122.0(4) . . ?
C10 C9 H9 119.0 . . ?
C8 C9 H9 119.0 . . ?
C9 C10 C11 118.3(4) . . ?
C9 C10 C21 122.3(4) . . ?
C11 C10 C21 119.4(4) . . ?
C10 C11 C12 120.7(4) . . ?
C10 C11 H11 119.7 . . ?
C12 C11 H11 119.7 . . ?
C13 C12 C11 118.2(4) . . ?
C13 C12 C14 122.1(4) . . ?
C11 C12 C14 119.6(4) . . ?
C12 C13 C8 121.8(4) . . ?
C12 C13 H13 119.1 . . ?
C8 C13 H13 119.1 . . ?
C15 C14 C12 127.8(4) . . ?
C15 C14 H14 116.1 . . ?
C12 C14 H14 116.1 . . ?
C14 C15 C18 125.3(4) . . ?
C14 C15 H15 117.3 . . ?
C18 C15 H15 117.3 . . ?
N2 C16 C17 122.1(4) . . ?
N2 C16 H16 119.0 . . ?
C17 C16 H16 119.0 . . ?
C18 C17 C16 120.4(4) . . ?
C18 C17 H17 119.8 . . ?
C16 C17 H17 119.8 . . ?
C19 C18 C17 117.1(4) . . ?
C19 C18 C15 123.4(4) . . ?
C17 C18 C15 119.5(4) . . ?
C18 C19 C20 118.7(4) . . ?
C18 C19 H19 120.6 . . ?
C20 C19 H19 120.6 . . ?
N2 C20 C19 123.1(4) . . ?
N2 C20 H20 118.4 . . ?
C19 C20 H20 118.4 . . ?
C22 C21 C10 175.5(5) . . ?
C21 C22 C24 175.8(4) . . ?
N3 C23 C24 122.7(4) . . ?
N3 C23 H23 118.7 . . ?
C24 C23 H23 118.7 . . ?
C25 C24 C23 117.3(4) . . ?
C25 C24 C22 122.4(4) . . ?
C23 C24 C22 120.3(4) . . ?
C24 C25 C26 120.2(4) . . ?
C24 C25 H25 119.9 . . ?
C26 C25 H25 119.9 . . ?
C27 C26 C25 119.1(4) . . ?
C27 C26 H26 120.4 . . ?
C25 C26 H26 120.4 . . ?
N3 C27 C26 121.4(4) . . ?
N3 C27 H27 119.3 . . ?
C26 C27 H27 119.3 . . ?
N4 C28 C29 122.0(4) . . ?
N4 C28 H28 119.0 . . ?
C29 C28 H28 119.0 . . ?
C30 C29 C28 118.4(4) . . ?
C30 C29 H29 120.8 . . ?
C28 C29 H29 120.8 . . ?
C31 C30 C29 119.4(4) . . ?
C31 C30 C33 119.4(4) . . ?
C29 C30 C33 121.2(4) . . ?
C30 C31 C32 117.7(4) . . ?
C30 C31 H31 121.1 . . ?
C32 C31 H31 121.1 . . ?
N4 C32 C31 125.5(4) . . ?
N4 C32 H32 117.2 . . ?
C31 C32 H32 117.2 . . ?
C34 C33 C30 132.6(4) . . ?
C34 C33 H33 113.7 . . ?
C30 C33 H33 113.7 . . ?
C33 C34 C35 129.0(4) . . ?
C33 C34 H34 115.5 . . ?
C35 C34 H34 115.5 . . ?
C36 C35 C40 118.4(4) . . ?
C36 C35 C34 119.5(4) . . ?
C40 C35 C34 122.1(4) . . ?
C35 C36 C37 121.4(4) . . ?
C35 C36 H36 119.3 . . ?
C37 C36 H36 119.3 . . ?
C38 C37 C36 119.8(4) . . ?
C38 C37 C48 120.4(4) . . ?
C36 C37 C48 119.8(4) . . ?
C37 C38 C39 120.7(4) . . ?
C37 C38 H38 119.6 . . ?
C39 C38 H38 119.6 . . ?
C38 C39 C40 117.9(4) . . ?
C38 C39 C41 118.5(4) . . ?
C40 C39 C41 123.5(4) . . ?
C35 C40 C39 121.7(4) . . ?
C35 C40 H40 119.1 . . ?
C39 C40 H40 119.1 . . ?
C42 C41 C39 126.6(4) . . ?
C42 C41 H41 116.7 . . ?
C39 C41 H41 116.7 . . ?
C41 C42 C45 130.0(4) . . ?
C41 C42 H42 115.0 . . ?
C45 C42 H42 115.0 . . ?
C44 C43 N5 121.0(4) . . ?
C44 C43 H43 119.5 . . ?
N5 C43 H43 119.5 . . ?
C43 C44 C45 119.5(4) . . ?
C43 C44 H44 120.3 . . ?
C45 C44 H44 120.3 . . ?
C46 C45 C44 120.0(4) . . ?
C46 C45 C42 120.2(4) . . ?
C44 C45 C42 119.8(4) . . ?
C45 C46 C47 119.9(4) . . ?
C45 C46 H46 120.0 . . ?
C47 C46 H46 120.0 . . ?
N5 C47 C46 120.0(4) . . ?
N5 C47 H47 120.0 . . ?
C46 C47 H47 120.0 . . ?
C49 C48 C37 176.6(4) . . ?
C48 C49 C51 176.2(5) . . ?
C51 C50 N6 120.2(4) . . ?
C51 C50 H50 119.9 . . ?
N6 C50 H50 119.9 . . ?
C50 C51 C52 120.1(4) . . ?
C50 C51 C49 119.5(4) . . ?
C52 C51 C49 120.4(4) . . ?
C53 C52 C51 119.7(4) . . ?
C53 C52 H52 120.2 . . ?
C51 C52 H52 120.2 . . ?
C54 C53 C52 119.4(4) . . ?
C54 C53 H53 120.3 . . ?
C52 C53 H53 120.3 . . ?
N6 C54 C53 120.5(4) . . ?
N6 C54 H54 119.7 . . ?
C53 C54 H54 119.7 . . ?
C56 C55 C60 120.1(4) . . ?
C56 C55 C61 118.1(4) . . ?
C60 C55 C61 121.7(4) . . ?
C55 C56 C57 120.2(4) . . ?
C55 C56 H56 119.9 . . ?
C57 C56 H56 119.9 . . ?
C56 C57 C58 120.2(4) . . ?
C56 C57 H57 119.9 . . ?
C58 C57 H57 119.9 . . ?
C59 C58 C57 119.7(4) . . ?
C59 C58 H58 120.1 . . ?
C57 C58 H58 120.1 . . ?
N7 C59 C58 117.2(4) . . ?
N7 C59 C60 122.3(4) . . ?
C58 C59 C60 120.5(4) . . ?
C55 C60 C59 119.3(4) . . ?
C55 C60 H60 120.4 . . ?
C59 C60 H60 120.4 . . ?
O1 C61 O2 121.7(4) . . ?
O1 C61 C55 119.3(4) . . ?
O2 C61 C55 119.0(4) . . ?
O1 C61 Cd1 58.5(2) . . ?
O2 C61 Cd1 63.2(2) . . ?
C55 C61 Cd1 177.1(3) . . ?
O5 C62 O6 120.8(4) . . ?
O5 C62 C63 120.1(4) . . ?
O6 C62 C63 119.1(4) . . ?
C68 C63 C64 120.6(4) . . ?
C68 C63 C62 119.5(4) . . ?
C64 C63 C62 119.9(4) . . ?
C63 C64 C65 117.9(4) . . ?
C63 C64 H64 121.0 . . ?
C65 C64 H64 121.0 . . ?
C66 C65 C64 122.1(4) . . ?
C66 C65 H65 119.0 . . ?
C64 C65 H65 119.0 . . ?
C65 C66 C67 119.0(4) . . ?
C65 C66 H66 120.5 . . ?
C67 C66 H66 120.5 . . ?
C68 C67 C66 120.0(4) . . ?
C68 C67 N8 117.8(4) . . ?
C66 C67 N8 122.0(4) . . ?
C63 C68 C67 119.8(4) . . ?
C63 C68 H68 120.1 . . ?
C67 C68 H68 120.1 . . ?
O10 C69 O9 121.7(4) . . ?
O10 C69 C70 118.2(4) . . ?
O9 C69 C70 117.4(4) . . ?
O10 C69 Cd2 62.7(2) . . ?
O9 C69 Cd2 59.9(2) . . ?
C70 C69 Cd2 172.1(3) . . ?
C75 C70 C71 120.4(4) . . ?
C75 C70 C69 118.5(4) . . ?
C71 C70 C69 120.6(4) . . ?
C70 C71 C72 119.6(4) . . ?
C70 C71 H71 120.2 . . ?
C72 C71 H71 120.2 . . ?
C73 C72 C71 119.3(4) . . ?
C73 C72 H72 120.3 . . ?
C71 C72 H72 120.3 . . ?
C74 C73 C72 120.5(4) . . ?
C74 C73 H73 119.7 . . ?
C72 C73 H73 119.7 . . ?
C73 C74 C75 119.8(4) . . ?
C73 C74 N9 128.0(4) . . ?
C75 C74 N9 112.2(4) . . ?
C70 C75 C74 120.4(4) . . ?
C70 C75 H75 119.8 . . ?
C74 C75 H75 119.8 . . ?
O14 C76 O13 129.8(4) . . ?
O14 C76 C77 112.2(4) . . ?
O13 C76 C77 118.0(5) . . ?
O14 C76 Cd2 74.5(3) . . ?
O13 C76 Cd2 56.3(2) . . ?
C77 C76 Cd2 167.6(4) . . ?
C82 C77 C78 119.9(5) . . ?
C82 C77 C76 121.9(5) . . ?
C78 C77 C76 118.1(5) . . ?
C77 C78 C79 120.0(5) . . ?
C77 C78 H78 120.0 . . ?
C79 C78 H78 120.0 . . ?
C80 C79 C78 120.8(5) . . ?
C80 C79 N10 117.1(4) . . ?
C78 C79 N10 122.0(5) . . ?
C79 C80 C81 119.2(5) . . ?
C79 C80 H80 120.4 . . ?
C81 C80 H80 120.4 . . ?
C82 C81 C80 119.0(5) . . ?
C82 C81 H81 120.5 . . ?
C80 C81 H81 120.5 . . ?
C77 C82 C81 121.0(5) . . ?
C77 C82 H82 119.5 . . ?
C81 C82 H82 119.5 . . ?
O18 C83 O17 136.0(5) . . ?
O18 C83 C84 104.9(4) . . ?
O17 C83 C84 119.0(4) . . ?
C85 C84 C89 119.3(5) . . ?
C85 C84 C83 117.8(4) . . ?
C89 C84 C83 122.7(4) . . ?
C84 C85 C86 120.0(5) . . ?
C84 C85 H85 120.0 . . ?
C86 C85 H85 120.0 . . ?
C87 C86 N12 120.8(4) . . ?
C87 C86 C85 120.0(5) . . ?
N12 C86 C85 119.2(5) . . ?
C86 C87 C88 120.2(5) . . ?
C86 C87 H87 119.9 . . ?
C88 C87 H87 119.9 . . ?
C89 C88 C87 119.5(5) . . ?
C89 C88 H88 120.3 . . ?
C87 C88 H88 120.3 . . ?
C88 C89 C84 121.0(5) . . ?
C88 C89 H89 119.5 . . ?
C84 C89 H89 119.5 . . ?
O21 C90 O22 126.9(4) . . ?
O21 C90 C91 120.2(4) . . ?
O22 C90 C91 112.0(4) . . ?
O21 C90 Cd3 59.4(2) . . ?
O22 C90 Cd3 67.6(2) . . ?
C91 C90 Cd3 173.2(4) . . ?
C92 C91 C96 120.1(5) . . ?
C92 C91 C90 117.3(4) . . ?
C96 C91 C90 122.5(4) . . ?
C93 C92 C91 120.2(4) . . ?
C93 C92 H92 119.9 . . ?
C91 C92 H92 119.9 . . ?
C92 C93 C94 119.9(4) . . ?
C92 C93 N11 119.9(4) . . ?
C94 C93 N11 120.2(4) . . ?
C95 C94 C93 119.9(4) . . ?
C95 C94 H94 120.1 . . ?
C93 C94 H94 120.1 . . ?
C94 C95 C96 120.3(4) . . ?
C94 C95 H95 119.9 . . ?
C96 C95 H95 119.9 . . ?
C95 C96 C91 119.6(4) . . ?
C95 C96 H96 120.2 . . ?
C91 C96 H96 120.2 . . ?
N1 Cd1 O6 96.55(11) 1_554 . ?
N1 Cd1 O1 93.97(11) 1_554 . ?
O6 Cd1 O1 143.97(9) . . ?
N1 Cd1 N3 163.72(12) 1_554 . ?
O6 Cd1 N3 85.24(10) . . ?
O1 Cd1 N3 93.98(11) . . ?
N1 Cd1 O2 92.49(10) 1_554 . ?
O6 Cd1 O2 90.80(10) . . ?
O1 Cd1 O2 54.31(9) . . ?
N3 Cd1 O2 103.68(10) . . ?
N1 Cd1 O5 81.31(11) 1_554 . ?
O6 Cd1 O5 51.76(8) . . ?
O1 Cd1 O5 164.27(9) . . ?
N3 Cd1 O5 87.24(10) . . ?
O2 Cd1 O5 140.44(9) . . ?
N1 Cd1 C61 93.62(12) 1_554 . ?
O6 Cd1 C61 117.77(12) . . ?
O1 Cd1 C61 26.92(11) . . ?
N3 Cd1 C61 99.87(12) . . ?
O2 Cd1 C61 27.40(11) . . ?
O5 Cd1 C61 167.16(11) . . ?
O13 Cd2 N4 99.36(12) . . ?
O13 Cd2 N2 78.28(12) . . ?
N4 Cd2 N2 169.74(12) . . ?
O13 Cd2 O9 128.99(12) . . ?
N4 Cd2 O9 105.14(12) . . ?
N2 Cd2 O9 83.74(11) . . ?
O13 Cd2 O10 106.53(12) . 2_666 ?
N4 Cd2 O10 82.00(10) . 2_666 ?
N2 Cd2 O10 89.07(10) . 2_666 ?
O9 Cd2 O10 120.57(10) . 2_666 ?
O13 Cd2 O10 172.81(10) . . ?
N4 Cd2 O10 85.53(11) . . ?
N2 Cd2 O10 95.98(11) . . ?
O9 Cd2 O10 53.68(10) . . ?
O10 Cd2 O10 68.76(12) 2_666 . ?
O13 Cd2 O14 54.08(12) . . ?
N4 Cd2 O14 92.98(10) . . ?
N2 Cd2 O14 93.60(11) . . ?
O9 Cd2 O14 80.33(11) . . ?
O10 Cd2 O14 159.10(11) 2_666 . ?
O10 Cd2 O14 131.34(11) . . ?
O13 Cd2 C76 27.70(14) . . ?
N4 Cd2 C76 94.31(13) . . ?
N2 Cd2 C76 88.08(13) . . ?
O9 Cd2 C76 105.56(15) . . ?
O10 Cd2 C76 133.14(15) 2_666 . ?
O10 Cd2 C76 157.93(15) . . ?
O14 Cd2 C76 26.60(13) . . ?
O13 Cd2 C69 155.91(14) . . ?
N4 Cd2 C69 93.51(12) . . ?
N2 Cd2 C69 92.35(12) . . ?
O9 Cd2 C69 26.97(11) . . ?
O10 Cd2 C69 95.33(13) 2_666 . ?
O10 Cd2 C69 26.94(11) . . ?
O14 Cd2 C69 105.26(13) . . ?
C76 Cd2 C69 131.52(17) . . ?
O21 Cd3 N5 85.38(12) . 1_556 ?
O21 Cd3 N6 93.26(11) . . ?
N5 Cd3 N6 174.72(11) 1_556 . ?
O21 Cd3 O5 83.06(10) . 2_666 ?
N5 Cd3 O5 93.69(10) 1_556 2_666 ?
N6 Cd3 O5 91.21(10) . 2_666 ?
O21 Cd3 O18 153.90(11) . . ?
N5 Cd3 O18 71.65(12) 1_556 . ?
N6 Cd3 O18 108.46(12) . . ?
O5 Cd3 O18 110.01(10) 2_666 . ?
O21 Cd3 O22 55.41(10) . . ?
N5 Cd3 O22 77.13(11) 1_556 . ?
N6 Cd3 O22 97.89(11) . . ?
O5 Cd3 O22 137.76(10) 2_666 . ?
O18 Cd3 O22 105.94(10) . . ?
O21 Cd3 C90 27.45(11) . . ?
N5 Cd3 C90 81.04(13) 1_556 . ?
N6 Cd3 C90 95.41(13) . . ?
O5 Cd3 C90 110.34(12) 2_666 . ?
O18 Cd3 C90 132.10(13) . . ?
O22 Cd3 C90 27.98(11) . . ?
C5 N1 C1 119.9(4) . . ?
C5 N1 Cd1 118.9(3) . 1_556 ?
C1 N1 Cd1 121.0(3) . 1_556 ?
C20 N2 C16 118.5(4) . . ?
C20 N2 Cd2 120.8(3) . . ?
C16 N2 Cd2 120.7(3) . . ?
C23 N3 C27 119.4(4) . . ?
C23 N3 Cd1 119.8(3) . . ?
C27 N3 Cd1 116.8(3) . . ?
C32 N4 C28 117.0(4) . . ?
C32 N4 Cd2 121.0(3) . . ?
C28 N4 Cd2 122.0(3) . . ?
C47 N5 C43 119.6(4) . . ?
C47 N5 Cd3 119.0(3) . 1_554 ?
C43 N5 Cd3 120.8(3) . 1_554 ?
C54 N6 C50 120.0(3) . . ?
C54 N6 Cd3 123.0(3) . . ?
C50 N6 Cd3 117.0(3) . . ?
O4 N7 O3 121.5(3) . . ?
O4 N7 C59 121.6(4) . . ?
O3 N7 C59 116.8(4) . . ?
O7 N8 O8 123.5(4) . . ?
O7 N8 C67 120.9(4) . . ?
O8 N8 C67 115.6(4) . . ?
O11 N9 O12 126.1(4) . . ?
O11 N9 C74 106.4(4) . . ?
O12 N9 C74 127.5(4) . . ?
O15 N10 O16 114.5(4) . . ?
O15 N10 C79 131.9(4) . . ?
O16 N10 C79 113.5(4) . . ?
O23 N11 O24 127.8(4) . . ?
O23 N11 C93 122.4(4) . . ?
O24 N11 C93 109.6(4) . . ?
O20 N12 O19 116.6(4) . . ?
O20 N12 C86 116.5(4) . . ?
O19 N12 C86 126.9(4) . . ?
C61 O1 Cd1 94.6(3) . . ?
C61 O2 Cd1 89.4(2) . . ?
C62 O5 Cd3 168.9(3) . 2_666 ?
C62 O5 Cd1 86.2(2) . . ?
Cd3 O5 Cd1 99.95(10) 2_666 . ?
C62 O6 Cd1 101.2(3) . . ?
C69 O9 Cd2 93.2(3) . . ?
C69 O10 Cd2 156.3(3) . 2_666 ?
C69 O10 Cd2 90.4(3) . . ?
Cd2 O10 Cd2 111.24(12) 2_666 . ?
C76 O13 Cd2 96.0(3) . . ?
C76 O14 Cd2 78.9(3) . . ?
C83 O18 Cd3 114.2(3) . . ?
C90 O21 Cd3 93.1(3) . . ?
C90 O22 Cd3 84.4(2) . . ?

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
N1 C1 C2 C3 -0.8(6) . . . . ?
C1 C2 C3 C4 0.6(6) . . . . ?
C1 C2 C3 C6 -178.0(4) . . . . ?
C2 C3 C4 C5 -0.4(6) . . . . ?
C6 C3 C4 C5 178.1(4) . . . . ?
C3 C4 C5 N1 0.5(6) . . . . ?
C4 C3 C6 C7 5.0(7) . . . . ?
C2 C3 C6 C7 -176.4(4) . . . . ?
C3 C6 C7 C8 175.2(4) . . . . ?
C6 C7 C8 C13 10.7(7) . . . . ?
C6 C7 C8 C9 -168.4(4) . . . . ?
C13 C8 C9 C10 -1.3(6) . . . . ?
C7 C8 C9 C10 177.8(3) . . . . ?
C8 C9 C10 C11 0.5(6) . . . . ?
C8 C9 C10 C21 -178.1(4) . . . . ?
C9 C10 C11 C12 0.0(5) . . . . ?
C21 C10 C11 C12 178.7(3) . . . . ?
C10 C11 C12 C13 0.3(5) . . . . ?
C10 C11 C12 C14 -178.6(3) . . . . ?
C11 C12 C13 C8 -1.1(6) . . . . ?
C14 C12 C13 C8 177.7(3) . . . . ?
C9 C8 C13 C12 1.7(6) . . . . ?
C7 C8 C13 C12 -177.4(4) . . . . ?
C13 C12 C14 C15 -2.6(6) . . . . ?
C11 C12 C14 C15 176.2(4) . . . . ?
C12 C14 C15 C18 177.2(3) . . . . ?
N2 C16 C17 C18 -2.0(6) . . . . ?
C16 C17 C18 C19 2.0(6) . . . . ?
C16 C17 C18 C15 -179.5(4) . . . . ?
C14 C15 C18 C19 7.4(6) . . . . ?
C14 C15 C18 C17 -170.9(4) . . . . ?
C17 C18 C19 C20 -1.5(6) . . . . ?
C15 C18 C19 C20 -179.9(4) . . . . ?
C18 C19 C20 N2 1.0(6) . . . . ?
N3 C23 C24 C25 -0.9(6) . . . . ?
N3 C23 C24 C22 178.5(4) . . . . ?
C23 C24 C25 C26 0.0(6) . . . . ?
C22 C24 C25 C26 -179.3(4) . . . . ?
C24 C25 C26 C27 0.8(6) . . . . ?
C25 C26 C27 N3 -0.7(6) . . . . ?
N4 C28 C29 C30 -0.6(6) . . . . ?
C28 C29 C30 C31 1.7(6) . . . . ?
C28 C29 C30 C33 -178.8(3) . . . . ?
C29 C30 C31 C32 -2.4(6) . . . . ?
C33 C30 C31 C32 178.2(3) . . . . ?
C30 C31 C32 N4 2.0(6) . . . . ?
C31 C30 C33 C34 -177.1(4) . . . . ?
C29 C30 C33 C34 3.4(7) . . . . ?
C30 C33 C34 C35 178.2(4) . . . . ?
C33 C34 C35 C36 175.0(4) . . . . ?
C33 C34 C35 C40 -7.5(7) . . . . ?
C40 C35 C36 C37 -1.1(6) . . . . ?
C34 C35 C36 C37 176.5(3) . . . . ?
C35 C36 C37 C38 1.9(6) . . . . ?
C35 C36 C37 C48 -176.5(4) . . . . ?
C36 C37 C38 C39 -2.3(6) . . . . ?
C48 C37 C38 C39 176.1(4) . . . . ?
C37 C38 C39 C40 1.9(6) . . . . ?
C37 C38 C39 C41 -176.1(4) . . . . ?
C36 C35 C40 C39 0.8(6) . . . . ?
C34 C35 C40 C39 -176.7(3) . . . . ?
C38 C39 C40 C35 -1.2(6) . . . . ?
C41 C39 C40 C35 176.8(4) . . . . ?
C38 C39 C41 C42 170.7(4) . . . . ?
C40 C39 C41 C42 -7.2(7) . . . . ?
C39 C41 C42 C45 178.9(4) . . . . ?
N5 C43 C44 C45 0.0(6) . . . . ?
C43 C44 C45 C46 0.4(6) . . . . ?
C43 C44 C45 C42 -178.8(4) . . . . ?
C41 C42 C45 C46 15.6(7) . . . . ?
C41 C42 C45 C44 -165.2(4) . . . . ?
C44 C45 C46 C47 -0.7(6) . . . . ?
C42 C45 C46 C47 178.5(4) . . . . ?
C45 C46 C47 N5 0.6(6) . . . . ?
N6 C50 C51 C52 0.3(6) . . . . ?
N6 C50 C51 C49 178.7(4) . . . . ?
C50 C51 C52 C53 -0.3(6) . . . . ?
C49 C51 C52 C53 -178.6(4) . . . . ?
C51 C52 C53 C54 0.0(6) . . . . ?
C52 C53 C54 N6 0.2(7) . . . . ?
C60 C55 C56 C57 -0.3(6) . . . . ?
C61 C55 C56 C57 -179.0(4) . . . . ?
C55 C56 C57 C58 0.3(7) . . . . ?
C56 C57 C58 C59 -0.6(7) . . . . ?
C57 C58 C59 N7 178.7(4) . . . . ?
C57 C58 C59 C60 0.8(7) . . . . ?
C56 C55 C60 C59 0.5(6) . . . . ?
C61 C55 C60 C59 179.2(4) . . . . ?
N7 C59 C60 C55 -178.5(4) . . . . ?
C58 C59 C60 C55 -0.8(6) . . . . ?
C56 C55 C61 O1 -0.5(6) . . . . ?
C60 C55 C61 O1 -179.2(4) . . . . ?
C56 C55 C61 O2 -178.6(4) . . . . ?
C60 C55 C61 O2 2.7(6) . . . . ?
O5 C62 C63 C68 162.9(4) . . . . ?
O6 C62 C63 C68 -14.5(6) . . . . ?
O5 C62 C63 C64 -14.2(6) . . . . ?
O6 C62 C63 C64 168.4(3) . . . . ?
C68 C63 C64 C65 6.9(6) . . . . ?
C62 C63 C64 C65 -176.0(4) . . . . ?
C63 C64 C65 C66 -9.7(6) . . . . ?
C64 C65 C66 C67 6.6(7) . . . . ?
C65 C66 C67 C68 -0.7(6) . . . . ?
C65 C66 C67 N8 -175.7(4) . . . . ?
C64 C63 C68 C67 -1.3(6) . . . . ?
C62 C63 C68 C67 -178.5(4) . . . . ?
C66 C67 C68 C63 -1.9(6) . . . . ?
N8 C67 C68 C63 173.3(4) . . . . ?
O10 C69 C70 C75 50.4(5) . . . . ?
O9 C69 C70 C75 -147.9(4) . . . . ?
O10 C69 C70 C71 -137.6(4) . . . . ?
O9 C69 C70 C71 24.1(6) . . . . ?
C75 C70 C71 C72 0.2(6) . . . . ?
C69 C70 C71 C72 -171.7(4) . . . . ?
C70 C71 C72 C73 0.3(6) . . . . ?
C71 C72 C73 C74 -0.3(7) . . . . ?
C72 C73 C74 C75 -0.3(7) . . . . ?
C72 C73 C74 N9 179.4(4) . . . . ?
C71 C70 C75 C74 -0.7(6) . . . . ?
C69 C70 C75 C74 171.3(4) . . . . ?
C73 C74 C75 C70 0.8(7) . . . . ?
N9 C74 C75 C70 -178.9(4) . . . . ?
O14 C76 C77 C82 156.7(5) . . . . ?
O13 C76 C77 C82 -23.1(7) . . . . ?
Cd2 C76 C77 C82 36.1(19) . . . . ?
O14 C76 C77 C78 -25.2(6) . . . . ?
O13 C76 C77 C78 154.9(5) . . . . ?
Cd2 C76 C77 C78 -145.9(15) . . . . ?
C82 C77 C78 C79 2.1(7) . . . . ?
C76 C77 C78 C79 -176.0(4) . . . . ?
C77 C78 C79 C80 -1.4(7) . . . . ?
C77 C78 C79 N10 177.5(4) . . . . ?
C78 C79 C80 C81 -0.5(7) . . . . ?
N10 C79 C80 C81 -179.3(4) . . . . ?
C79 C80 C81 C82 1.6(7) . . . . ?
C78 C77 C82 C81 -1.0(7) . . . . ?
C76 C77 C82 C81 177.0(4) . . . . ?
C80 C81 C82 C77 -0.9(7) . . . . ?
O18 C83 C84 C85 33.0(5) . . . . ?
O17 C83 C84 C85 -145.2(4) . . . . ?
O18 C83 C84 C89 -152.6(4) . . . . ?
O17 C83 C84 C89 29.3(6) . . . . ?
C89 C84 C85 C86 1.9(7) . . . . ?
C83 C84 C85 C86 176.5(4) . . . . ?
C84 C85 C86 C87 -1.7(7) . . . . ?
C84 C85 C86 N12 -179.6(4) . . . . ?
N12 C86 C87 C88 179.1(4) . . . . ?
C85 C86 C87 C88 1.2(7) . . . . ?
C86 C87 C88 C89 -0.9(6) . . . . ?
C87 C88 C89 C84 1.1(6) . . . . ?
C85 C84 C89 C88 -1.6(6) . . . . ?
C83 C84 C89 C88 -176.0(4) . . . . ?
O21 C90 C91 C92 -0.9(7) . . . . ?
O22 C90 C91 C92 169.0(4) . . . . ?
O21 C90 C91 C96 176.5(4) . . . . ?
O22 C90 C91 C96 -13.6(7) . . . . ?
C96 C91 C92 C93 1.8(7) . . . . ?
C90 C91 C92 C93 179.3(5) . . . . ?
C91 C92 C93 C94 -1.3(7) . . . . ?
C91 C92 C93 N11 179.1(4) . . . . ?
C92 C93 C94 C95 0.3(7) . . . . ?
N11 C93 C94 C95 179.9(4) . . . . ?
C93 C94 C95 C96 0.1(7) . . . . ?
C94 C95 C96 C91 0.4(8) . . . . ?
C92 C91 C96 C95 -1.4(7) . . . . ?
C90 C91 C96 C95 -178.7(5) . . . . ?
C4 C5 N1 C1 -0.8(5) . . . . ?
C4 C5 N1 Cd1 174.5(3) . . . 1_556 ?
C2 C1 N1 C5 0.9(6) . . . . ?
C2 C1 N1 Cd1 -174.2(3) . . . 1_556 ?
C19 C20 N2 C16 -0.9(6) . . . . ?
C19 C20 N2 Cd2 179.1(3) . . . . ?
C17 C16 N2 C20 1.4(6) . . . . ?
C17 C16 N2 Cd2 -178.6(3) . . . . ?
C24 C23 N3 C27 0.9(6) . . . . ?
C24 C23 N3 Cd1 -155.9(3) . . . . ?
C26 C27 N3 C23 -0.1(6) . . . . ?
C26 C27 N3 Cd1 157.4(3) . . . . ?
C31 C32 N4 C28 -0.9(6) . . . . ?
C31 C32 N4 Cd2 177.3(3) . . . . ?
C29 C28 N4 C32 0.2(6) . . . . ?
C29 C28 N4 Cd2 -178.1(3) . . . . ?
C46 C47 N5 C43 -0.2(6) . . . . ?
C46 C47 N5 Cd3 -171.7(3) . . . 1_554 ?
C44 C43 N5 C47 -0.1(6) . . . . ?
C44 C43 N5 Cd3 171.2(3) . . . 1_554 ?
C53 C54 N6 C50 -0.2(6) . . . . ?
C53 C54 N6 Cd3 176.8(3) . . . . ?
C51 C50 N6 C54 -0.1(6) . . . . ?
C51 C50 N6 Cd3 -177.2(3) . . . . ?
C58 C59 N7 O4 4.6(6) . . . . ?
C60 C59 N7 O4 -177.6(4) . . . . ?
C58 C59 N7 O3 -174.1(4) . . . . ?
C60 C59 N7 O3 3.8(6) . . . . ?
C68 C67 N8 O7 -3.4(6) . . . . ?
C66 C67 N8 O7 171.8(4) . . . . ?
C68 C67 N8 O8 178.8(4) . . . . ?
C66 C67 N8 O8 -6.1(6) . . . . ?
C73 C74 N9 O11 22.0(6) . . . . ?
C75 C74 N9 O11 -158.4(4) . . . . ?
C73 C74 N9 O12 -158.0(5) . . . . ?
C75 C74 N9 O12 21.6(6) . . . . ?
C80 C79 N10 O15 -21.5(8) . . . . ?
C78 C79 N10 O15 159.6(5) . . . . ?
C80 C79 N10 O16 161.9(4) . . . . ?
C78 C79 N10 O16 -17.0(6) . . . . ?
C92 C93 N11 O23 0.9(7) . . . . ?
C94 C93 N11 O23 -178.6(4) . . . . ?
C92 C93 N11 O24 176.4(4) . . . . ?
C94 C93 N11 O24 -3.1(6) . . . . ?
C87 C86 N12 O20 -160.3(4) . . . . ?
C85 C86 N12 O20 17.6(6) . . . . ?
C87 C86 N12 O19 18.3(7) . . . . ?
C85 C86 N12 O19 -163.8(4) . . . . ?
O2 C61 O1 Cd1 0.1(4) . . . . ?
C55 C61 O1 Cd1 -177.9(3) . . . . ?
O1 C61 O2 Cd1 -0.1(4) . . . . ?
C55 C61 O2 Cd1 178.0(3) . . . . ?
O6 C62 O5 Cd3 121.4(14) . . . 2_666 ?
C63 C62 O5 Cd3 -56.0(16) . . . 2_666 ?
O6 C62 O5 Cd1 -2.7(3) . . . . ?
C63 C62 O5 Cd1 179.9(3) . . . . ?
O5 C62 O6 Cd1 3.1(4) . . . . ?
C63 C62 O6 Cd1 -179.4(3) . . . . ?
O10 C69 O9 Cd2 -10.6(4) . . . . ?
C70 C69 O9 Cd2 -171.6(3) . . . . ?
O9 C69 O10 Cd2 -146.1(5) . . . 2_666 ?
C70 C69 O10 Cd2 14.8(9) . . . 2_666 ?
Cd2 C69 O10 Cd2 -156.4(7) . . . 2_666 ?
O9 C69 O10 Cd2 10.3(4) . . . . ?
C70 C69 O10 Cd2 171.1(3) . . . . ?
O14 C76 O13 Cd2 -12.6(6) . . . . ?
C77 C76 O13 Cd2 167.2(4) . . . . ?
O13 C76 O14 Cd2 10.8(5) . . . . ?
C77 C76 O14 Cd2 -169.0(4) . . . . ?
O17 C83 O18 Cd3 -24.7(7) . . . . ?
C84 C83 O18 Cd3 157.6(3) . . . . ?
O22 C90 O21 Cd3 3.8(5) . . . . ?
C91 C90 O21 Cd3 172.1(4) . . . . ?
O21 C90 O22 Cd3 -3.6(5) . . . . ?
C91 C90 O22 Cd3 -172.7(4) . . . . ?

_refine_diff_density_max         1.523
_refine_diff_density_min         -0.533
_refine_diff_density_rms         0.100


