# Electronic Supplementary Material (ESI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 2023

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

data_CNCAGE(low)
_database_code_depnum_ccdc_archive 'CCDC 2181215'
loop_
_audit_author_name
_audit_author_address
'Hoi Shan Chan'
;The Chinese University of Hong Kong
Hong Kong
;
_audit_update_record             
;
2022-06-22 deposited with the CCDC.	2023-01-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            
'oxanorbornene-fused pyrene hexaazatrinaphthylene nanocage'
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C253 H236 Cl2 N12 O6'
_chemical_formula_weight         3611.42

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 '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                   24.932(2)
_cell_length_b                   27.812(2)
_cell_length_c                   28.879(3)
_cell_angle_alpha                70.817(5)
_cell_angle_beta                 66.129(5)
_cell_angle_gamma                63.469(5)
_cell_volume                     16114(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    701
_cell_measurement_theta_min      2.080
_cell_measurement_theta_max      66.500

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    0.744
_exptl_crystal_F_000             3840
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.400
_exptl_crystal_size_min          0.300
_exptl_absorpt_coefficient_mu    0.488
_shelx_estimated_absorpt_T_min   0.793
_shelx_estimated_absorpt_T_max   0.868
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5052
_exptl_absorpt_correction_T_max  0.7531
_exptl_absorpt_process_details   
; 
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'BRUKER D8VENTURE DIFFRACTOMETER'
_diffrn_measurement_method       'PHI & OMEGA SCAN'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            470260
_diffrn_reflns_av_unetI/netI     0.1676
_diffrn_reflns_av_R_equivalents  0.1979
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_theta_min         2.246
_diffrn_reflns_theta_max         69.613
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             59412
_reflns_number_gt                22777
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'BRUKER D8VENTURE DIFFRACTOMETER'
_computing_cell_refinement       'BRUKER D8VENTURE DIFFRACTOMETER'
_computing_data_reduction        'BRUKER D8VENTURE DIFFRACTOMETER'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         59412
_refine_ls_number_parameters     2511
_refine_ls_number_restraints     10163
_refine_ls_R_factor_all          0.2962
_refine_ls_R_factor_gt           0.1988
_refine_ls_wR_factor_ref         0.5537
_refine_ls_wR_factor_gt          0.4839
_refine_ls_goodness_of_fit_ref   1.482
_refine_ls_restrained_S_all      1.747
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.1961(3) 0.5644(3) 0.7187(3) 0.0732(17) Uani 1 1 d . . . . .
C2 C 0.1566(3) 0.5223(3) 0.6942(3) 0.0747(18) Uani 1 1 d . . . . .
C3 C 0.2532(2) 0.5223(2) 0.6873(2) 0.0683(16) Uani 1 1 d . . . . .
C4 C 0.2280(2) 0.4948(3) 0.6719(3) 0.0741(17) Uani 1 1 d . . . . .
C5 C 0.2657(3) 0.4512(3) 0.6490(2) 0.0719(17) Uani 1 1 d . . . . .
H5 H 0.248763 0.433549 0.638401 0.086 Uiso 1 1 calc R U . . .
C6 C 0.3324(2) 0.4318(3) 0.6407(3) 0.0743(17) Uani 1 1 d . . . . .
C7 C 0.3559(2) 0.4589(3) 0.6572(3) 0.0722(17) Uani 1 1 d . . . . .
C8 C 0.3155(2) 0.5051(2) 0.6804(2) 0.0723(17) Uani 1 1 d . . . . .
H8 H 0.331500 0.523634 0.690979 0.087 Uiso 1 1 calc R U . . .
C9 C 0.4554(2) 0.3958(3) 0.6311(3) 0.0770(18) Uani 1 1 d . . . . .
C10 C 0.4318(2) 0.3678(3) 0.6163(3) 0.0768(18) Uani 1 1 d . . . . .
C11 C 0.4736(2) 0.3173(3) 0.5957(3) 0.0793(19) Uani 1 1 d . . . . .
C12 C 0.5395(2) 0.2973(3) 0.5890(3) 0.0779(18) Uani 1 1 d . . . . .
C13 C 0.5640(2) 0.3268(3) 0.6034(3) 0.081(2) Uani 1 1 d . . . . .
C14 C 0.5226(2) 0.3757(3) 0.6245(3) 0.084(2) Uani 1 1 d . . . . .
C15 C 0.6470(2) 0.3334(3) 0.6140(3) 0.083(2) Uani 1 1 d . . . . .
C16 C 0.7117(2) 0.3118(3) 0.6102(3) 0.101(3) Uani 1 1 d . . . . .
H16 H 0.739666 0.279288 0.596717 0.121 Uiso 1 1 calc R U . . .
C17 C 0.7325(2) 0.3389(3) 0.6264(3) 0.090(2) Uani 1 1 d . . . . .
C18 C 0.6931(3) 0.3854(3) 0.6481(3) 0.091(2) Uani 1 1 d . . . . .
C19 C 0.6288(2) 0.4081(3) 0.6525(3) 0.088(2) Uani 1 1 d . . . . .
H19 H 0.601706 0.440773 0.665845 0.106 Uiso 1 1 calc R U . . .
C20 C 0.6065(3) 0.3802(3) 0.6362(3) 0.085(2) Uani 1 1 d . . . . .
C21 C 0.7336(3) 0.3987(4) 0.6664(3) 0.096(2) Uani 1 1 d . . . . .
C22 C 0.7968(3) 0.3247(3) 0.6343(4) 0.100(3) Uani 1 1 d . . . . .
C23 C 0.5549(3) 0.2271(3) 0.5551(3) 0.0824(19) Uani 1 1 d . . . . .
C24 C 0.4884(2) 0.2456(3) 0.5635(3) 0.0781(19) Uani 1 1 d . . . . .
C25 C 0.4638(3) 0.2154(3) 0.5519(3) 0.0817(19) Uani 1 1 d . . . . .
H25 H 0.419746 0.226622 0.558856 0.098 Uiso 1 1 calc R U . . .
C26 C 0.5034(3) 0.1711(3) 0.5310(3) 0.0790(18) Uani 1 1 d . . . . .
C27 C 0.5700(3) 0.1527(3) 0.5217(3) 0.0767(18) Uani 1 1 d . . . . .
C28 C 0.5949(3) 0.1791(3) 0.5338(3) 0.0798(19) Uani 1 1 d . . . . .
H28 H 0.638964 0.165726 0.528207 0.096 Uiso 1 1 calc R U . . .
C29 C 0.3913(4) -0.0928(4) 0.7811(4) 0.121(3) Uani 1 1 d . . . . .
H29 H 0.416130 -0.094161 0.746190 0.145 Uiso 1 1 calc R U . . .
C30 C 0.5977(3) 0.0983(3) 0.5030(3) 0.0785(18) Uani 1 1 d . . . . .
C31 C 0.1511(2) 0.3784(3) 0.9863(3) 0.0673(16) Uani 1 1 d . . . . .
C32 C 0.1149(2) 0.3345(2) 0.9632(2) 0.0654(16) Uani 1 1 d . . . . .
C33 C 0.2073(2) 0.3273(2) 0.9725(2) 0.0695(16) Uani 1 1 d . . . . .
C34 C 0.1849(2) 0.2978(3) 0.9556(2) 0.0655(16) Uani 1 1 d . . . . .
C35 C 0.2237(2) 0.2526(2) 0.9361(2) 0.0629(15) Uani 1 1 d . . . . .
H35 H 0.208124 0.234155 0.925017 0.075 Uiso 1 1 calc R U . . .
C36 C 0.2892(2) 0.2318(3) 0.9321(2) 0.0640(15) Uani 1 1 d . . . . .
C37 C 0.3103(2) 0.2627(3) 0.9475(2) 0.0665(16) Uani 1 1 d . . . . .
C38 C 0.2700(2) 0.3097(3) 0.9673(2) 0.0690(16) Uani 1 1 d . . . . .
H38 H 0.285250 0.329406 0.977074 0.083 Uiso 1 1 calc R U . . .
C39 C 0.3892(2) 0.1702(2) 0.9080(2) 0.0636(15) Uani 1 1 d . . . . .
C40 C 0.4323(2) 0.1207(2) 0.8870(2) 0.0642(15) Uani 1 1 d . . . . .
C41 C 0.4984(2) 0.1017(3) 0.8804(2) 0.0687(16) Uani 1 1 d . . . . .
C42 C 0.5204(2) 0.1326(3) 0.8965(2) 0.0720(17) Uani 1 1 d . . . . .
C43 C 0.4794(2) 0.1787(3) 0.9177(2) 0.0648(16) Uani 1 1 d . . . . .
C44 C 0.4119(2) 0.1987(3) 0.9235(2) 0.0675(16) Uani 1 1 d . . . . .
C45 C 0.4510(2) 0.0491(2) 0.8539(2) 0.0671(16) Uani 1 1 d . . . . .
C46 C 0.5171(2) 0.0307(3) 0.8456(2) 0.0721(17) Uani 1 1 d . . . . .
C47 C 0.5595(3) -0.0141(2) 0.8208(2) 0.0735(17) Uani 1 1 d . . . . .
H47 H 0.603535 -0.024847 0.814027 0.088 Uiso 1 1 calc R U . . .
C48 C 0.5379(3) -0.0414(3) 0.8069(3) 0.0784(19) Uani 1 1 d . . . . .
C49 C 0.4704(3) -0.0244(3) 0.8171(3) 0.0755(18) Uani 1 1 d . . . . .
C50 C 0.4283(3) 0.0194(3) 0.8384(3) 0.0778(18) Uani 1 1 d . . . . .
H50 H 0.384674 0.030529 0.843050 0.093 Uiso 1 1 calc R U . . .
C51 C 0.5672(3) -0.0856(3) 0.7742(3) 0.0790(19) Uani 1 1 d . . . . .
C52 C 0.4642(3) -0.0602(3) 0.7898(3) 0.088(2) Uani 1 1 d . . . . .
C53 C 0.5829(3) 0.2191(3) 0.9420(3) 0.090(2) Uani 1 1 d . . . . .
H53 H 0.555050 0.251588 0.955458 0.108 Uiso 1 1 calc R U . . .
C54 C 0.5613(3) 0.1881(3) 0.9272(3) 0.0814(19) Uani 1 1 d . . . . .
C55 C 0.6032(3) 0.1418(3) 0.9056(3) 0.084(2) Uani 1 1 d . . . . .
C56 C 0.6693(3) 0.1220(3) 0.8993(3) 0.089(2) Uani 1 1 d . . . . .
H56 H 0.698157 0.090296 0.884819 0.107 Uiso 1 1 calc R U . . .
C57 C 0.6884(3) 0.1511(4) 0.9151(4) 0.109(3) Uani 1 1 d . . . . .
C58 C 0.6470(3) 0.1985(4) 0.9353(3) 0.097(2) Uani 1 1 d . . . . .
C59 C 0.6872(3) 0.2232(4) 0.9423(4) 0.113(3) Uani 1 1 d . . . . .
C60 C 0.7522(3) 0.1508(4) 0.9104(5) 0.128(4) Uani 1 1 d . . . . .
C61 C 0.7588(4) 0.1970(4) 0.8641(6) 0.126(4) Uani 1 1 d . . . . .
C62 C 0.7864(3) 0.1992(4) 0.8078(5) 0.108(3) Uani 1 1 d . . . . .
C63 C 0.7727(3) 0.2502(4) 0.7759(4) 0.100(3) Uani 1 1 d . . . . .
C64 C 0.7297(3) 0.2990(3) 0.7989(4) 0.097(3) Uani 1 1 d . . . . .
C65 C 0.7014(3) 0.2955(4) 0.8523(4) 0.094(2) Uani 1 1 d . . . . .
C66 C 0.6555(4) 0.3407(4) 0.8722(4) 0.108(3) Uani 1 1 d . . . . .
H66 H 0.634627 0.337075 0.908178 0.130 Uiso 1 1 calc R U . . .
C67 C 0.6675(4) 0.3960(4) 0.7875(4) 0.107(3) Uani 1 1 d . . . . .
H67 H 0.655314 0.430016 0.765195 0.129 Uiso 1 1 calc R U . . .
C68 C 0.7149(3) 0.3498(4) 0.7664(4) 0.097(3) Uani 1 1 d . . . . .
C69 C 0.8202(3) 0.1528(4) 0.7855(5) 0.137(4) Uani 1 1 d . . . . .
H69 H 0.828086 0.118056 0.807437 0.165 Uiso 1 1 calc R U . . .
C70 C 0.8328(3) 0.2055(4) 0.7018(4) 0.113(3) Uani 1 1 d . . . . .
H70 H 0.849793 0.208294 0.665491 0.136 Uiso 1 1 calc R U . . .
C71 C 0.7978(3) 0.2536(3) 0.7224(4) 0.096(2) Uani 1 1 d . . . . .
C72 C 0.7454(3) 0.3528(3) 0.7119(4) 0.092(2) Uani 1 1 d . . . . .
C73 C 0.7853(3) 0.3051(4) 0.6929(4) 0.098(2) Uani 1 1 d . . . . .
C74 C 0.1417(2) 0.4107(2) 0.9358(2) 0.0626(15) Uani 1 1 d . . . . .
C75 C 0.1193(2) 0.3844(3) 0.9190(3) 0.0701(17) Uani 1 1 d . . . . .
C76 C 0.1162(2) 0.3957(2) 0.8685(3) 0.0637(15) Uani 1 1 d . . . . .
C77 C 0.1327(2) 0.4419(2) 0.8343(3) 0.0648(16) Uani 1 1 d . . . . .
C78 C 0.1570(2) 0.4685(2) 0.8533(3) 0.0652(16) Uani 1 1 d . . . . .
C79 C 0.1629(2) 0.4538(3) 0.9015(2) 0.0654(15) Uani 1 1 d . . . . .
C80 C 0.1929(3) 0.4770(3) 0.9142(3) 0.0741(17) Uani 1 1 d . . . . .
H80 H 0.199005 0.464466 0.947126 0.089 Uiso 1 1 calc R U . . .
C81 C 0.2071(3) 0.5334(3) 0.8324(3) 0.0783(19) Uani 1 1 d . . . . .
H81 H 0.222704 0.560805 0.808934 0.094 Uiso 1 1 calc R U . . .
C82 C 0.1785(2) 0.5117(3) 0.8156(3) 0.0667(16) Uani 1 1 d . . . . .
C83 C 0.1704(3) 0.5266(3) 0.7674(3) 0.0680(16) Uani 1 1 d . . . . .
C84 C 0.1461(2) 0.5011(2) 0.7513(3) 0.0665(16) Uani 1 1 d . . . . .
C85 C 0.1291(2) 0.4555(3) 0.7840(2) 0.0641(16) Uani 1 1 d . . . . .
C86 C 0.1126(2) 0.4235(3) 0.7677(3) 0.0738(17) Uani 1 1 d . . . . .
H86 H 0.111808 0.432592 0.733240 0.089 Uiso 1 1 calc R U . . .
C87 C 0.5533(3) -0.0541(3) 0.7244(3) 0.0767(19) Uani 1 1 d . . . . .
C88 C 0.4903(3) -0.0375(3) 0.7330(3) 0.0788(19) Uani 1 1 d . . . . .
C89 C 0.4596(3) 0.0019(3) 0.6980(3) 0.0788(19) Uani 1 1 d . . . . .
C90 C 0.3944(3) 0.0249(3) 0.7063(3) 0.093(2) Uani 1 1 d . . . . .
H90 H 0.368541 0.012127 0.738335 0.111 Uiso 1 1 calc R U . . .
C91 C 0.4037(3) 0.0811(3) 0.6244(3) 0.096(2) Uani 1 1 d . . . . .
H91 H 0.384110 0.108272 0.600050 0.115 Uiso 1 1 calc R U . . .
C92 C 0.4691(3) 0.0600(3) 0.6111(3) 0.0779(19) Uani 1 1 d . . . . .
C93 C 0.4983(3) 0.0214(3) 0.6479(3) 0.0771(19) Uani 1 1 d . . . . .
C94 C 0.5655(3) 0.0032(3) 0.6387(3) 0.0754(19) Uani 1 1 d . . . . .
C95 C 0.5930(3) -0.0321(3) 0.6761(3) 0.0712(17) Uani 1 1 d . . . . .
C96 C 0.6563(3) -0.0441(3) 0.6696(3) 0.0780(18) Uani 1 1 d . . . . .
H96 H 0.673950 -0.067230 0.696439 0.094 Uiso 1 1 calc R U . . .
C97 C 0.6666(3) 0.0111(3) 0.5862(3) 0.0807(19) Uani 1 1 d . . . . .
H97 H 0.691712 0.025579 0.554810 0.097 Uiso 1 1 calc R U . . .
C98 C 0.6026(3) 0.0248(3) 0.5918(3) 0.0692(16) Uani 1 1 d . . . . .
C99 C 0.5743(3) 0.0604(3) 0.5540(3) 0.080(2) Uani 1 1 d . . . . .
C100 C 0.5088(3) 0.0789(3) 0.5625(3) 0.0780(19) Uani 1 1 d . . . . .
C102 C 0.4947(3) 0.1252(3) 0.5192(3) 0.0767(18) Uani 1 1 d . . . . .
C103 C 0.7190(3) 0.2413(4) 0.8835(4) 0.107(3) Uani 1 1 d . . . . .
C104 C 0.0992(2) 0.3664(3) 0.8503(3) 0.0747(18) Uani 1 1 d . . . . .
H104 H 0.088290 0.336330 0.873068 0.090 Uiso 1 1 calc R U . . .
N1 N 0.4194(2) 0.4408(2) 0.6510(2) 0.0815(16) Uani 1 1 d . . . . .
N2 N 0.3698(2) 0.3859(2) 0.6211(2) 0.0759(14) Uani 1 1 d . . . . .
N3 N 0.4485(2) 0.2919(2) 0.5827(2) 0.0839(16) Uani 1 1 d . . . . .
N4 N 0.5789(2) 0.2534(2) 0.5682(2) 0.0793(15) Uani 1 1 d . . . . .
N5 N 0.6260(2) 0.3063(2) 0.5982(2) 0.0861(17) Uani 1 1 d . . . . .
N6 N 0.54376(19) 0.4016(2) 0.6407(2) 0.0843(16) Uani 1 1 d . . . . .
N7 N 0.37410(18) 0.2442(2) 0.94265(19) 0.0681(13) Uani 1 1 d . . . . .
N8 N 0.32809(18) 0.1869(2) 0.91224(18) 0.0656(13) Uani 1 1 d . . . . .
N9 N 0.40944(19) 0.0934(2) 0.87480(19) 0.0678(13) Uani 1 1 d . . . . .
N10 N 0.5398(2) 0.0578(2) 0.8600(2) 0.0713(13) Uani 1 1 d . . . . .
N11 N 0.58334(19) 0.1120(2) 0.8904(2) 0.0761(14) Uani 1 1 d . . . . .
N12 N 0.49794(18) 0.2076(2) 0.93276(19) 0.0726(14) Uani 1 1 d . . . . .
O1 O 0.15229(18) 0.57689(18) 0.68997(17) 0.0826(12) Uani 1 1 d . . . . .
O2 O 0.55270(18) 0.10885(18) 0.47711(18) 0.0832(12) Uani 1 1 d . . . . .
O3 O 0.79374(18) 0.3796(2) 0.6270(2) 0.1054(17) Uani 1 1 d . . . . .
O4 O 0.10004(15) 0.35622(17) 1.00672(16) 0.0714(11) Uani 1 1 d . . . . .
O5 O 0.51799(19) -0.11020(18) 0.7970(2) 0.0945(15) Uani 1 1 d . . . . .
O6 O 0.7404(3) 0.1730(3) 0.9510(3) 0.119(2) Uani 1 1 d . . . . .
C1_1 C 0.6616(3) 0.0776(3) 0.4676(3) 0.0878(15) Uani 1 1 d D U . . .
C2_1 C 0.7003(3) 0.1069(3) 0.4403(3) 0.1030(17) Uani 1 1 d D U . . .
H2_1 H 0.686064 0.142904 0.446134 0.124 Uiso 1 1 calc R U . . .
C3_1 C 0.7565(3) 0.0882(3) 0.4061(3) 0.1111(18) Uani 1 1 d D U . . .
H3_1 H 0.779604 0.111716 0.387543 0.133 Uiso 1 1 calc R U . . .
C4_1 C 0.7824(3) 0.0346(3) 0.3969(3) 0.1141(17) Uani 1 1 d D U . . .
C5_1 C 0.7451(3) 0.0037(3) 0.4248(3) 0.1029(17) Uani 1 1 d D U . . .
H5_1 H 0.760245 -0.032947 0.420195 0.124 Uiso 1 1 calc R U . . .
C6_1 C 0.6868(3) 0.0244(3) 0.4589(3) 0.0982(16) Uani 1 1 d D U . . .
H6_1 H 0.662838 0.001540 0.477161 0.118 Uiso 1 1 calc R U . . .
C7_1 C 0.8460(3) 0.0118(4) 0.3585(4) 0.143(2) Uani 1 1 d D U . . .
C8_1 C 0.8882(4) 0.0368(5) 0.3541(5) 0.189(3) Uani 1 1 d D U . . .
H8A_1 H 0.930032 0.019293 0.331183 0.283 Uiso 1 1 calc R U . . .
H8B_1 H 0.891290 0.032056 0.388202 0.283 Uiso 1 1 calc R U . . .
H8C_1 H 0.872006 0.075811 0.339920 0.283 Uiso 1 1 calc R U . . .
C9_1 C 0.8416(5) 0.0308(5) 0.3053(4) 0.190(3) Uani 1 1 d D U . . .
H9A_1 H 0.882837 0.014548 0.281132 0.285 Uiso 1 1 calc R U . . .
H9B_1 H 0.828279 0.070703 0.296735 0.285 Uiso 1 1 calc R U . . .
H9C_1 H 0.810755 0.019655 0.302988 0.285 Uiso 1 1 calc R U . . .
C10_1 C 0.8661(5) -0.0465(4) 0.3591(5) 0.182(4) Uani 1 1 d D U . . .
H10A_1 H 0.896695 -0.055415 0.325804 0.274 Uiso 1 1 calc R U . . .
H10B_1 H 0.829396 -0.055176 0.365253 0.274 Uiso 1 1 calc R U . . .
H10C_1 H 0.885448 -0.068048 0.386512 0.274 Uiso 1 1 calc R U . . .
C1_2 C 0.1095(3) 0.5246(3) 0.6717(3) 0.1006(15) Uani 1 1 d D U . . .
C2_2 C 0.0472(3) 0.5493(3) 0.6945(3) 0.1091(16) Uani 1 1 d D U . . .
H2_2 H 0.035346 0.564263 0.723975 0.131 Uiso 1 1 calc R U . . .
C3_2 C 0.0007(3) 0.5542(3) 0.6785(3) 0.1191(16) Uani 1 1 d D U . . .
H3_2 H -0.041986 0.571139 0.697306 0.143 Uiso 1 1 calc R U . . .
C4_2 C 0.0149(3) 0.5346(4) 0.6349(3) 0.1270(15) Uani 1 1 d D U . . .
C5_2 C 0.0776(3) 0.5060(4) 0.6125(3) 0.1199(16) Uani 1 1 d D U . . .
H5_2 H 0.088877 0.488288 0.585075 0.144 Uiso 1 1 calc R U . . .
C6_2 C 0.1243(3) 0.5024(4) 0.6290(3) 0.1103(16) Uani 1 1 d D U . . .
H6_2 H 0.167204 0.484530 0.611103 0.132 Uiso 1 1 calc R U . . .
C7_2 C -0.0378(4) 0.5358(4) 0.6192(4) 0.1421(19) Uani 1 1 d D U . . .
C8_2 C -0.0767(5) 0.5934(4) 0.6052(4) 0.177(3) Uani 1 1 d D U . . .
H8A_2 H -0.049461 0.613395 0.580865 0.266 Uiso 1 1 calc R U . . .
H8B_2 H -0.100979 0.609803 0.636185 0.266 Uiso 1 1 calc R U . . .
H8C_2 H -0.105669 0.595197 0.589109 0.266 Uiso 1 1 calc R U . . .
C9_2 C -0.0831(4) 0.5156(5) 0.6630(4) 0.176(3) Uani 1 1 d D U . . .
H9A_2 H -0.122562 0.528682 0.655128 0.265 Uiso 1 1 calc R U . . .
H9B_2 H -0.091018 0.529013 0.693451 0.265 Uiso 1 1 calc R U . . .
H9C_2 H -0.066021 0.475552 0.669794 0.265 Uiso 1 1 calc R U . . .
C10_2 C -0.0141(5) 0.5103(5) 0.5748(4) 0.163(3) Uani 1 1 d D U . . .
H10A_2 H 0.014495 0.526776 0.546449 0.244 Uiso 1 1 calc R U . . .
H10B_2 H -0.049481 0.516033 0.564084 0.244 Uiso 1 1 calc R U . . .
H10C_2 H 0.008545 0.471084 0.583753 0.244 Uiso 1 1 calc R U . . .
C1_3 C 0.1967(3) 0.6153(3) 0.7228(3) 0.0967(16) Uani 1 1 d D U . . .
C2_3 C 0.1482(3) 0.6486(3) 0.7548(3) 0.1083(17) Uani 1 1 d D U . . .
H2_3 H 0.111663 0.639277 0.772198 0.130 Uiso 1 1 calc R U . . .
C3_3 C 0.1463(4) 0.6933(3) 0.7646(3) 0.1213(18) Uani 1 1 d D U . . .
H3_3 H 0.110045 0.713704 0.788254 0.146 Uiso 1 1 calc R U . . .
C4_3 C 0.1983(4) 0.7098(3) 0.7396(4) 0.1340(17) Uani 1 1 d D U . . .
C5_3 C 0.2450(4) 0.6803(3) 0.7029(4) 0.1242(18) Uani 1 1 d D U . . .
H5_3 H 0.278247 0.693080 0.681497 0.149 Uiso 1 1 calc R U . . .
C6_3 C 0.2471(3) 0.6333(3) 0.6947(3) 0.1109(17) Uani 1 1 d D U . . .
H6_3 H 0.282380 0.613298 0.670167 0.133 Uiso 1 1 calc R U . . .
C7_3 C 0.2016(5) 0.7584(4) 0.7483(4) 0.160(2) Uani 1 1 d D U . . .
C8_3 C 0.2510(6) 0.7410(5) 0.7736(5) 0.198(3) Uani 1 1 d D U . . .
H8A_3 H 0.290901 0.716800 0.754052 0.297 Uiso 1 1 calc R U . . .
H8B_3 H 0.237764 0.721640 0.808844 0.297 Uiso 1 1 calc R U . . .
H8C_3 H 0.256586 0.773380 0.774616 0.297 Uiso 1 1 calc R U . . .
C9_3 C 0.1450(5) 0.7911(5) 0.7816(5) 0.201(4) Uani 1 1 d D U . . .
H9A_3 H 0.112788 0.810892 0.763914 0.302 Uiso 1 1 calc R U . . .
H9B_3 H 0.154073 0.817400 0.790248 0.302 Uiso 1 1 calc R U . . .
H9C_3 H 0.129714 0.767449 0.813153 0.302 Uiso 1 1 calc R U . . .
C10_3 C 0.2333(6) 0.7901(4) 0.7027(5) 0.191(3) Uani 1 1 d D U . . .
H10A_3 H 0.237135 0.780446 0.671554 0.287 Uiso 1 1 calc R U . . .
H10B_3 H 0.275374 0.781964 0.703837 0.287 Uiso 1 1 calc R U . . .
H10C_3 H 0.208686 0.829222 0.702417 0.287 Uiso 1 1 calc R U . . .
C1_4 C 0.1448(2) 0.4053(2) 1.0268(2) 0.0751(12) Uani 1 1 d D U . . .
C2_4 C 0.1810(3) 0.3848(3) 1.0581(2) 0.0797(12) Uani 1 1 d D U . . .
H2_4 H 0.213569 0.350040 1.054623 0.096 Uiso 1 1 calc R U . . .
C3_4 C 0.1746(3) 0.4098(2) 1.0939(2) 0.0826(13) Uani 1 1 d D U . . .
H3_4 H 0.201827 0.392225 1.114796 0.099 Uiso 1 1 calc R U . . .
C4_4 C 0.1279(3) 0.4617(3) 1.1005(3) 0.0900(12) Uani 1 1 d D U . . .
C5_4 C 0.0900(3) 0.4837(3) 1.0683(3) 0.0906(14) Uani 1 1 d D U . . .
H5_4 H 0.057213 0.518370 1.071796 0.109 Uiso 1 1 calc R U . . .
C6_4 C 0.0979(3) 0.4573(3) 1.0317(3) 0.0858(13) Uani 1 1 d D U . . .
H6_4 H 0.071777 0.474331 1.009884 0.103 Uiso 1 1 calc R U . . .
C7_4 C 0.1187(3) 0.4912(3) 1.1393(3) 0.1052(14) Uani 1 1 d D U . . .
C8_4 C 0.1638(5) 0.4625(4) 1.1698(4) 0.140(3) Uani 1 1 d D U . . .
H8A_4 H 0.162930 0.425775 1.186052 0.210 Uiso 1 1 calc R U . . .
H8B_4 H 0.151788 0.483099 1.196461 0.210 Uiso 1 1 calc R U . . .
H8C_4 H 0.206344 0.459735 1.146991 0.210 Uiso 1 1 calc R U . . .
C9_4 C 0.0554(4) 0.4985(4) 1.1793(3) 0.146(3) Uani 1 1 d D U . . .
H9A_4 H 0.022267 0.523037 1.163219 0.219 Uiso 1 1 calc R U . . .
H9B_4 H 0.051943 0.514163 1.206592 0.219 Uiso 1 1 calc R U . . .
H9C_4 H 0.050607 0.462898 1.193961 0.219 Uiso 1 1 calc R U . . .
C10_4 C 0.1149(5) 0.5483(3) 1.1174(4) 0.131(2) Uani 1 1 d D U . . .
H10A_4 H 0.088377 0.564960 1.094676 0.197 Uiso 1 1 calc R U . . .
H10B_4 H 0.157192 0.548847 1.097711 0.197 Uiso 1 1 calc R U . . .
H10C_4 H 0.096475 0.568927 1.145365 0.197 Uiso 1 1 calc R U . . .
C1_5 C 0.0651(2) 0.3116(3) 0.9724(3) 0.0887(15) Uani 1 1 d D U . . .
C2_5 C 0.0735(2) 0.2593(3) 0.9777(3) 0.0967(15) Uani 1 1 d D U . . .
H2_5 H 0.114541 0.232688 0.975975 0.116 Uiso 1 1 calc R U . . .
C3_5 C 0.0276(2) 0.2421(3) 0.9852(3) 0.1050(16) Uani 1 1 d D U . . .
H3_5 H 0.037125 0.204196 0.988605 0.126 Uiso 1 1 calc R U . . .
C4_5 C -0.0336(3) 0.2786(3) 0.9882(3) 0.1070(14) Uani 1 1 d D U . . .
C5_5 C -0.0444(3) 0.3318(3) 0.9860(3) 0.1012(15) Uani 1 1 d D U . . .
H5_5 H -0.086320 0.357528 0.991407 0.121 Uiso 1 1 calc R U . . .
C6_5 C 0.0039(2) 0.3498(3) 0.9761(3) 0.0956(15) Uani 1 1 d D U . . .
H6_5 H -0.004617 0.387571 0.971884 0.115 Uiso 1 1 calc R U . . .
C7_5 C -0.0876(3) 0.2619(3) 0.9958(3) 0.1253(18) Uani 1 1 d D U . . .
C8_5 C -0.1235(4) 0.2555(5) 1.0500(4) 0.166(3) Uani 1 1 d D U . . .
H8A_5 H -0.147304 0.291500 1.060100 0.249 Uiso 1 1 calc R U . . .
H8B_5 H -0.094652 0.232800 1.070505 0.249 Uiso 1 1 calc R U . . .
H8C_5 H -0.152684 0.237955 1.055893 0.249 Uiso 1 1 calc R U . . .
C9_5 C -0.0651(4) 0.2092(4) 0.9805(5) 0.164(3) Uani 1 1 d D U . . .
H9A_5 H -0.027687 0.205961 0.950148 0.245 Uiso 1 1 calc R U . . .
H9B_5 H -0.098192 0.206869 0.972186 0.245 Uiso 1 1 calc R U . . .
H9C_5 H -0.054305 0.179505 1.008841 0.245 Uiso 1 1 calc R U . . .
C10_5 C -0.1346(4) 0.3052(4) 0.9715(5) 0.167(3) Uani 1 1 d D U . . .
H10A_5 H -0.116945 0.308352 0.934000 0.251 Uiso 1 1 calc R U . . .
H10B_5 H -0.145818 0.340041 0.980939 0.251 Uiso 1 1 calc R U . . .
H10C_5 H -0.172301 0.296109 0.983356 0.251 Uiso 1 1 calc R U . . .
C1_6 C 0.4065(3) -0.0756(3) 0.8118(3) 0.092(2) Uani 1 1 d D . . . .
C2_6 C 0.3694(3) -0.0731(4) 0.8616(3) 0.117(3) Uani 1 1 d D . . . .
H2_6 H 0.378886 -0.059223 0.882180 0.140 Uiso 1 1 calc R U . . .
C3_6 C 0.3188(4) -0.0900(4) 0.8832(4) 0.129(3) Uani 1 1 d D . . . .
H3_6 H 0.295730 -0.089933 0.918692 0.155 Uiso 1 1 calc R U . . .
C4_6 C 0.3017(4) -0.1071(4) 0.8527(4) 0.137(3) Uani 1 1 d D U . . .
C5_6 C 0.3387(4) -0.1083(4) 0.8017(4) 0.129(3) Uani 1 1 d D . . . .
H5_6 H 0.328186 -0.119960 0.780212 0.155 Uiso 1 1 calc R U . . .
C7_6 C 0.2458(4) -0.1246(4) 0.8740(4) 0.146(3) Uani 1 1 d D U . . .
C8_6 C 0.2057(5) -0.1137(6) 0.9257(4) 0.185(4) Uani 1 1 d D U . . .
H8A_6 H 0.197773 -0.076529 0.927709 0.277 Uiso 1 1 calc R U . . .
H8B_6 H 0.226786 -0.139945 0.951012 0.277 Uiso 1 1 calc R U . . .
H8C_6 H 0.165593 -0.117437 0.933077 0.277 Uiso 1 1 calc R U . . .
C9_6 C 0.2697(5) -0.1848(4) 0.8792(6) 0.193(4) Uani 1 1 d D U . . .
H9A_6 H 0.260410 -0.194017 0.854020 0.289 Uiso 1 1 calc R U . . .
H9B_6 H 0.249218 -0.200626 0.914040 0.289 Uiso 1 1 calc R U . . .
H9C_6 H 0.315342 -0.199628 0.873003 0.289 Uiso 1 1 calc R U . . .
C10_6 C 0.2078(5) -0.1019(5) 0.8401(4) 0.180(4) Uani 1 1 d D U . . .
H10A_6 H 0.200503 -0.131153 0.834604 0.270 Uiso 1 1 calc R U . . .
H10B_6 H 0.229548 -0.084163 0.807066 0.270 Uiso 1 1 calc R U . . .
H10C_6 H 0.167301 -0.074921 0.855642 0.270 Uiso 1 1 calc R U . . .
C1_7 C 0.7206(3) 0.4560(3) 0.6710(4) 0.1266(18) Uani 1 1 d D U . . .
C2_7 C 0.7527(3) 0.4652(3) 0.6938(3) 0.1319(18) Uani 1 1 d D U . . .
H2_7 H 0.784150 0.434317 0.706096 0.158 Uiso 1 1 calc R U . . .
C3_7 C 0.7436(4) 0.5133(3) 0.7003(4) 0.1424(18) Uani 1 1 d D U . . .
H3_7 H 0.769269 0.516612 0.715131 0.171 Uiso 1 1 calc R U . . .
C4_7 C 0.6962(4) 0.5590(3) 0.6850(5) 0.1569(18) Uani 1 1 d D U . . .
C5_7 C 0.6612(4) 0.5527(4) 0.6616(4) 0.1487(19) Uani 1 1 d D U . . .
H5_7 H 0.628032 0.583461 0.651403 0.178 Uiso 1 1 calc R U . . .
C6_7 C 0.6746(4) 0.5021(3) 0.6533(4) 0.1368(18) Uani 1 1 d D U . . .
H6_7 H 0.652295 0.498438 0.635459 0.164 Uiso 1 1 calc R U . . .
C7_7 C 0.6828(5) 0.6164(4) 0.6886(5) 0.182(2) Uani 1 1 d D U . . .
C8_7 C 0.7414(6) 0.6288(5) 0.6686(6) 0.215(4) Uani 1 1 d D U . . .
H8A_7 H 0.755825 0.634503 0.630860 0.322 Uiso 1 1 calc R U . . .
H8B_7 H 0.774125 0.598157 0.681969 0.322 Uiso 1 1 calc R U . . .
H8C_7 H 0.732724 0.661968 0.679687 0.322 Uiso 1 1 calc R U . . .
C9_7 C 0.6706(8) 0.6200(5) 0.7398(5) 0.227(4) Uani 1 1 d D U . . .
H9A_7 H 0.682537 0.649128 0.739694 0.340 Uiso 1 1 calc R U . . .
H9B_7 H 0.695052 0.585125 0.756999 0.340 Uiso 1 1 calc R U . . .
H9C_7 H 0.625595 0.628186 0.758145 0.340 Uiso 1 1 calc R U . . .
C10_7 C 0.6461(7) 0.6640(5) 0.6574(6) 0.224(4) Uani 1 1 d D U . . .
H10A_7 H 0.661463 0.657930 0.621991 0.336 Uiso 1 1 calc R U . . .
H10B_7 H 0.651058 0.697081 0.657369 0.336 Uiso 1 1 calc R U . . .
H10C_7 H 0.601500 0.668575 0.672267 0.336 Uiso 1 1 calc R U . . .
C1_8 C 0.4406(3) 0.1380(3) 0.5013(3) 0.0967(14) Uani 1 1 d D U . . .
C2_8 C 0.4257(3) 0.0976(3) 0.4981(3) 0.1057(14) Uani 1 1 d D U . . .
H2_8 H 0.450197 0.060929 0.509058 0.127 Uiso 1 1 calc R U . . .
C3_8 C 0.3793(3) 0.1057(3) 0.4809(3) 0.1078(14) Uani 1 1 d D U . . .
H3_8 H 0.372797 0.075291 0.478980 0.129 Uiso 1 1 calc R U . . .
C4_8 C 0.3403(3) 0.1593(3) 0.4655(3) 0.1070(13) Uani 1 1 d D U . . .
C5_8 C 0.3548(3) 0.2009(3) 0.4677(3) 0.1020(14) Uani 1 1 d D U . . .
H5_8 H 0.330052 0.237645 0.457253 0.122 Uiso 1 1 calc R U . . .
C6_8 C 0.4041(3) 0.1908(3) 0.4848(3) 0.0990(14) Uani 1 1 d D U . . .
H6_8 H 0.412942 0.220527 0.485049 0.119 Uiso 1 1 calc R U . . .
C7_8 C 0.2883(3) 0.1695(3) 0.4460(4) 0.1197(16) Uani 1 1 d D U . . .
C8_8 C 0.2487(4) 0.1366(4) 0.4792(4) 0.160(3) Uani 1 1 d D U . . .
H8A_8 H 0.204397 0.159175 0.482425 0.240 Uiso 1 1 calc R U . . .
H8B_8 H 0.254573 0.123666 0.513387 0.240 Uiso 1 1 calc R U . . .
H8C_8 H 0.261086 0.105179 0.463817 0.240 Uiso 1 1 calc R U . . .
C9_8 C 0.3154(5) 0.1450(5) 0.3985(4) 0.173(3) Uani 1 1 d D U . . .
H9A_8 H 0.292250 0.169079 0.373879 0.259 Uiso 1 1 calc R U . . .
H9B_8 H 0.311837 0.109147 0.407736 0.259 Uiso 1 1 calc R U . . .
H9C_8 H 0.359862 0.140901 0.382810 0.259 Uiso 1 1 calc R U . . .
C10_8 C 0.2500(5) 0.2272(3) 0.4335(5) 0.151(3) Uani 1 1 d D U . . .
H10A_8 H 0.277568 0.247720 0.411629 0.227 Uiso 1 1 calc R U . . .
H10B_8 H 0.224237 0.241924 0.465399 0.227 Uiso 1 1 calc R U . . .
H10C_8 H 0.222453 0.230587 0.415278 0.227 Uiso 1 1 calc R U . . .
C1_9 C 0.6298(3) -0.1314(3) 0.7722(3) 0.0990(15) Uani 1 1 d D U . . .
C2_9 C 0.6514(3) -0.1687(3) 0.7427(3) 0.1099(15) Uani 1 1 d D U . . .
H2_9 H 0.624001 -0.166777 0.726437 0.132 Uiso 1 1 calc R U . . .
C3_9 C 0.7085(3) -0.2085(3) 0.7343(3) 0.1219(17) Uani 1 1 d D U . . .
H3_9 H 0.719809 -0.233163 0.712783 0.146 Uiso 1 1 calc R U . . .
C4_9 C 0.7509(3) -0.2140(3) 0.7566(4) 0.1276(17) Uani 1 1 d D U . . .
C5_9 C 0.7291(3) -0.1788(3) 0.7908(3) 0.1193(16) Uani 1 1 d D U . . .
H5_9 H 0.755477 -0.182925 0.809247 0.143 Uiso 1 1 calc R U . . .
C6_9 C 0.6696(3) -0.1377(3) 0.7984(3) 0.1087(16) Uani 1 1 d D U . . .
H6_9 H 0.656073 -0.113864 0.821366 0.130 Uiso 1 1 calc R U . . .
C7_9 C 0.8152(4) -0.2567(4) 0.7502(4) 0.156(2) Uani 1 1 d D U . . .
C8_9 C 0.8375(6) -0.2800(5) 0.7044(5) 0.223(4) Uani 1 1 d D U . . .
H8A_9 H 0.882927 -0.300681 0.696426 0.335 Uiso 1 1 calc R U . . .
H8B_9 H 0.828836 -0.250613 0.675271 0.335 Uiso 1 1 calc R U . . .
H8C_9 H 0.815712 -0.304518 0.710712 0.335 Uiso 1 1 calc R U . . .
C9_9 C 0.8249(6) -0.2917(5) 0.7978(4) 0.208(4) Uani 1 1 d D U . . .
H9A_9 H 0.811796 -0.322434 0.804872 0.311 Uiso 1 1 calc R U . . .
H9B_9 H 0.799813 -0.270862 0.825954 0.311 Uiso 1 1 calc R U . . .
H9C_9 H 0.869545 -0.305521 0.795035 0.311 Uiso 1 1 calc R U . . .
C10_9 C 0.8640(5) -0.2320(5) 0.7378(6) 0.218(4) Uani 1 1 d D U . . .
H10A_9 H 0.848828 -0.193562 0.721334 0.326 Uiso 1 1 calc R U . . .
H10B_9 H 0.903620 -0.252071 0.714395 0.326 Uiso 1 1 calc R U . . .
H10C_9 H 0.870914 -0.234323 0.769665 0.326 Uiso 1 1 calc R U . . .
C1_10 C 0.8094(3) 0.0970(4) 0.9058(6) 0.212(3) Uani 1 1 d D U . . .
C2_10 C 0.8702(3) 0.0936(4) 0.8893(5) 0.224(3) Uani 1 1 d D U . . .
H2_10 H 0.875919 0.127467 0.880107 0.268 Uiso 1 1 calc R U . . .
C3_10 C 0.9223(4) 0.0498(4) 0.8841(5) 0.239(3) Uani 1 1 d D U . . .
H3_10 H 0.962387 0.052698 0.872660 0.287 Uiso 1 1 calc R U . . .
C4_10 C 0.9166(4) -0.0014(4) 0.8962(7) 0.244(3) Uani 1 1 d D U . . .
C5_10 C 0.8566(4) -0.0021(4) 0.9171(7) 0.232(3) Uani 1 1 d D U . . .
H5_10 H 0.850720 -0.036134 0.930168 0.279 Uiso 1 1 calc R U . . .
C6_10 C 0.8045(4) 0.0461(4) 0.9194(7) 0.218(3) Uani 1 1 d D U . . .
H6_10 H 0.763903 0.044160 0.930586 0.262 Uiso 1 1 calc R U . . .
C7_10 C 0.9739(5) -0.0535(5) 0.8915(7) 0.265(4) Uani 1 1 d D U . . .
C8_10 C 1.0180(6) -0.0595(6) 0.9167(7) 0.288(5) Uani 1 1 d D U . . .
H8A_10 H 1.058659 -0.087923 0.903919 0.432 Uiso 1 1 calc R U . . .
H8B_10 H 1.000983 -0.069873 0.954009 0.432 Uiso 1 1 calc R U . . .
H8C_10 H 1.023825 -0.024768 0.908842 0.432 Uiso 1 1 calc R U . . .
C9_10 C 1.0157(6) -0.0493(6) 0.8387(6) 0.298(6) Uani 1 1 d D U . . .
H9A_10 H 1.023851 -0.015348 0.828798 0.447 Uiso 1 1 calc R U . . .
H9B_10 H 1.055484 -0.080563 0.836233 0.447 Uiso 1 1 calc R U . . .
H9C_10 H 0.995660 -0.049021 0.815507 0.447 Uiso 1 1 calc R U . . .
C10_10 C 0.9605(6) -0.1034(5) 0.9078(8) 0.285(5) Uani 1 1 d D U . . .
H10A_10 H 0.942373 -0.104664 0.883957 0.428 Uiso 1 1 calc R U . . .
H10B_10 H 0.930408 -0.104085 0.942588 0.428 Uiso 1 1 calc R U . . .
H10C_10 H 0.999525 -0.135176 0.907916 0.428 Uiso 1 1 calc R U . . .
C1_11 C 0.6661(4) 0.2565(4) 0.9809(4) 0.140(2) Uani 1 1 d D U . . .
C2_11 C 0.6120(4) 0.2625(4) 1.0221(4) 0.146(2) Uani 1 1 d D U . . .
H2_11 H 0.586846 0.243284 1.025515 0.175 Uiso 1 1 calc R U . . .
C3_11 C 0.5912(4) 0.2929(4) 1.0580(4) 0.152(2) Uani 1 1 d D U . . .
H3_11 H 0.553165 0.294358 1.085206 0.182 Uiso 1 1 calc R U . . .
C4_11 C 0.6266(4) 0.3228(4) 1.0549(4) 0.1555(18) Uani 1 1 d D U . . .
C5_11 C 0.6828(4) 0.3154(4) 1.0141(4) 0.151(2) Uani 1 1 d D U . . .
H5_11 H 0.709657 0.332534 1.011640 0.181 Uiso 1 1 calc R U . . .
C6_11 C 0.7017(4) 0.2851(4) 0.9774(4) 0.145(2) Uani 1 1 d D U . . .
H6_11 H 0.739265 0.283554 0.949505 0.174 Uiso 1 1 calc R U . . .
C7_11 C 0.6075(4) 0.3579(5) 1.0926(4) 0.172(2) Uani 1 1 d D U . . .
C8_11 C 0.6540(6) 0.3407(6) 1.1184(5) 0.199(3) Uani 1 1 d D U . . .
H8A_11 H 0.661691 0.302580 1.135868 0.298 Uiso 1 1 calc R U . . .
H8B_11 H 0.638378 0.363912 1.143730 0.298 Uiso 1 1 calc R U . . .
H8C_11 H 0.693267 0.343952 1.092989 0.298 Uiso 1 1 calc R U . . .
C9_11 C 0.5437(5) 0.3647(6) 1.1318(5) 0.202(3) Uani 1 1 d D U . . .
H9A_11 H 0.511009 0.389461 1.115357 0.303 Uiso 1 1 calc R U . . .
H9B_11 H 0.539517 0.380065 1.159663 0.303 Uiso 1 1 calc R U . . .
H9C_11 H 0.539113 0.329075 1.145790 0.303 Uiso 1 1 calc R U . . .
C10_11 C 0.6070(6) 0.4134(5) 1.0655(5) 0.201(3) Uani 1 1 d D U . . .
H10A_11 H 0.636353 0.421413 1.073653 0.302 Uiso 1 1 calc R U . . .
H10B_11 H 0.564422 0.440276 1.076707 0.302 Uiso 1 1 calc R U . . .
H10C_11 H 0.619781 0.415354 1.028286 0.302 Uiso 1 1 calc R U . . .
C1_12 C 0.8575(3) 0.2934(4) 0.5978(4) 0.1278(19) Uani 1 1 d D U . . .
C2_12 C 0.9136(3) 0.2720(3) 0.6055(3) 0.1346(19) Uani 1 1 d D U . . .
H2_12 H 0.913693 0.278668 0.635712 0.162 Uiso 1 1 calc R U . . .
C3_12 C 0.9692(3) 0.2430(3) 0.5773(4) 0.1428(19) Uani 1 1 d D U . . .
H3_12 H 1.005715 0.229962 0.587594 0.171 Uiso 1 1 calc R U . . .
C4_12 C 0.9731(3) 0.2317(4) 0.5316(4) 0.1489(19) Uani 1 1 d D U . . .
C5_12 C 0.9162(3) 0.2519(4) 0.5213(4) 0.1431(19) Uani 1 1 d D U . . .
H5_12 H 0.915480 0.244167 0.491916 0.172 Uiso 1 1 calc R U . . .
C6_12 C 0.8613(3) 0.2825(4) 0.5525(4) 0.1348(19) Uani 1 1 d D U . . .
H6_12 H 0.824065 0.297067 0.542826 0.162 Uiso 1 1 calc R U . . .
C7_12 C 1.0337(4) 0.1973(5) 0.4977(4) 0.176(2) Uani 1 1 d D U . . .
C8_12 C 1.0722(5) 0.1540(5) 0.5285(5) 0.218(4) Uani 1 1 d D U . . .
H8A_12 H 1.045865 0.136083 0.557847 0.327 Uiso 1 1 calc R U . . .
H8B_12 H 1.090828 0.169627 0.541170 0.327 Uiso 1 1 calc R U . . .
H8C_12 H 1.105764 0.127095 0.507382 0.327 Uiso 1 1 calc R U . . .
C9_12 C 1.0719(4) 0.2301(5) 0.4642(5) 0.196(4) Uani 1 1 d D U . . .
H9A_12 H 1.115894 0.205998 0.452161 0.294 Uiso 1 1 calc R U . . .
H9B_12 H 1.068949 0.254888 0.483372 0.294 Uiso 1 1 calc R U . . .
H9C_12 H 1.056540 0.251427 0.434557 0.294 Uiso 1 1 calc R U . . .
C10_12 C 1.0234(5) 0.1758(6) 0.4633(5) 0.216(4) Uani 1 1 d D U . . .
H10A_12 H 1.012497 0.205006 0.434631 0.323 Uiso 1 1 calc R U . . .
H10B_12 H 0.988847 0.162130 0.482391 0.323 Uiso 1 1 calc R U . . .
H10C_12 H 1.061836 0.145936 0.449766 0.323 Uiso 1 1 calc R U . . .
C1_13 C 0.3654(3) 0.0633(4) 0.6727(4) 0.125(2) Uani 1 1 d D U . . .
C2_13 C 0.2930(3) 0.0888(4) 0.6840(4) 0.147(2) Uani 1 1 d D U . . .
C3_13 C 0.2631(4) 0.0506(5) 0.7257(5) 0.199(4) Uani 1 1 d D U . . .
H3A_13 H 0.282678 0.014483 0.716125 0.299 Uiso 1 1 calc R U . . .
H3B_13 H 0.217952 0.065027 0.730004 0.299 Uiso 1 1 calc R U . . .
H3C_13 H 0.269285 0.047552 0.758143 0.299 Uiso 1 1 calc R U . . .
C4_13 C 0.2757(4) 0.0980(5) 0.6372(4) 0.185(3) Uani 1 1 d D U . . .
H4A_13 H 0.289070 0.126892 0.611186 0.277 Uiso 1 1 calc R U . . .
H4B_13 H 0.229978 0.108996 0.646320 0.277 Uiso 1 1 calc R U . . .
H4C_13 H 0.296658 0.064152 0.623222 0.277 Uiso 1 1 calc R U . . .
C5_13 C 0.2715(5) 0.1438(5) 0.6975(6) 0.199(4) Uani 1 1 d D U . . .
H5A_13 H 0.298019 0.163932 0.671738 0.299 Uiso 1 1 calc R U . . .
H5B_13 H 0.275003 0.138799 0.731507 0.299 Uiso 1 1 calc R U . . .
H5C_13 H 0.227608 0.164552 0.697978 0.299 Uiso 1 1 calc R U . . .
C1_14 C 0.6939(3) -0.0220(3) 0.6236(3) 0.0852(16) Uani 1 1 d D U . . .
C2_14 C 0.7619(3) -0.0329(3) 0.6162(3) 0.0986(15) Uani 1 1 d D U . . .
C3_14 C 0.8010(3) -0.0274(4) 0.5599(3) 0.124(2) Uani 1 1 d D U . . .
H3A_14 H 0.805453 -0.056719 0.545347 0.185 Uiso 1 1 calc R U . . .
H3B_14 H 0.842795 -0.030138 0.557047 0.185 Uiso 1 1 calc R U . . .
H3C_14 H 0.780131 0.008067 0.541070 0.185 Uiso 1 1 calc R U . . .
C4_14 C 0.7934(3) -0.0913(4) 0.6389(4) 0.142(3) Uani 1 1 d D U . . .
H4A_14 H 0.781687 -0.115263 0.629462 0.213 Uiso 1 1 calc R U . . .
H4B_14 H 0.779797 -0.095533 0.676471 0.213 Uiso 1 1 calc R U . . .
H4C_14 H 0.839167 -0.101177 0.625540 0.213 Uiso 1 1 calc R U . . .
C5_14 C 0.7622(4) 0.0099(4) 0.6375(4) 0.150(3) Uani 1 1 d D U . . .
H5A_14 H 0.805637 0.007159 0.628855 0.225 Uiso 1 1 calc R U . . .
H5B_14 H 0.743362 0.004090 0.674953 0.225 Uiso 1 1 calc R U . . .
H5C_14 H 0.737782 0.046340 0.622333 0.225 Uiso 1 1 calc R U . . .
C1_15 C 0.0973(3) 0.3787(3) 0.7999(3) 0.0926(17) Uani 1 1 d D U . . .
C2_15 C 0.0818(3) 0.3431(3) 0.7803(3) 0.1053(16) Uani 1 1 d D U . . .
C3_15 C 0.0557(5) 0.3738(4) 0.7357(4) 0.135(2) Uani 1 1 d D U . . .
H3A_15 H 0.086905 0.386779 0.706900 0.203 Uiso 1 1 calc R U . . .
H3B_15 H 0.017228 0.405015 0.746274 0.203 Uiso 1 1 calc R U . . .
H3C_15 H 0.045870 0.349387 0.725051 0.203 Uiso 1 1 calc R U . . .
C4_15 C 0.0349(4) 0.3198(4) 0.8243(3) 0.133(2) Uani 1 1 d D U . . .
H4A_15 H 0.019004 0.302757 0.810562 0.200 Uiso 1 1 calc R U . . .
H4B_15 H -0.000276 0.349359 0.841423 0.200 Uiso 1 1 calc R U . . .
H4C_15 H 0.055939 0.292418 0.849214 0.200 Uiso 1 1 calc R U . . .
C5_15 C 0.1408(4) 0.2923(4) 0.7671(5) 0.153(3) Uani 1 1 d D U . . .
H5A_15 H 0.157539 0.294564 0.729676 0.230 Uiso 1 1 calc R U . . .
H5B_15 H 0.129836 0.259514 0.783151 0.230 Uiso 1 1 calc R U . . .
H5C_15 H 0.172652 0.290174 0.780072 0.230 Uiso 1 1 calc R U . . .
C1_16 C 0.2141(3) 0.5178(3) 0.8806(4) 0.1029(18) Uani 1 1 d D U . . .
C2_16 C 0.2427(3) 0.5454(3) 0.8967(3) 0.1178(18) Uani 1 1 d D U . . .
C3_16 C 0.2172(6) 0.6071(4) 0.8791(5) 0.162(3) Uani 1 1 d D U . . .
H3A_16 H 0.230475 0.624520 0.894818 0.243 Uiso 1 1 calc R U . . .
H3B_16 H 0.171104 0.620476 0.889726 0.243 Uiso 1 1 calc R U . . .
H3C_16 H 0.233548 0.615855 0.841562 0.243 Uiso 1 1 calc R U . . .
C4_16 C 0.3134(4) 0.5217(5) 0.8737(5) 0.165(3) Uani 1 1 d D U . . .
H4A_16 H 0.323755 0.517065 0.838474 0.247 Uiso 1 1 calc R U . . .
H4B_16 H 0.330276 0.486106 0.894537 0.247 Uiso 1 1 calc R U . . .
H4C_16 H 0.331932 0.546462 0.873099 0.247 Uiso 1 1 calc R U . . .
C5_16 C 0.2223(6) 0.5417(5) 0.9543(4) 0.158(3) Uani 1 1 d D U . . .
H5A_16 H 0.240844 0.561534 0.962041 0.237 Uiso 1 1 calc R U . . .
H5B_16 H 0.236612 0.503276 0.970862 0.237 Uiso 1 1 calc R U . . .
H5C_16 H 0.176326 0.557895 0.967211 0.237 Uiso 1 1 calc R U . . .
C1_17 C 0.6384(5) 0.3926(5) 0.8405(5) 0.150(3) Uani 1 1 d D U . . .
C2_17 C 0.5871(5) 0.4436(5) 0.8611(5) 0.187(3) Uani 1 1 d D U . . .
C3_17 C 0.5740(7) 0.4361(5) 0.9183(4) 0.207(4) Uani 1 1 d D U . . .
H3A_17 H 0.611738 0.431160 0.925073 0.310 Uiso 1 1 calc R U . . .
H3B_17 H 0.562404 0.403812 0.935755 0.310 Uiso 1 1 calc R U . . .
H3C_17 H 0.539258 0.468460 0.931117 0.310 Uiso 1 1 calc R U . . .
C4_17 C 0.5282(6) 0.4511(6) 0.8507(6) 0.221(4) Uani 1 1 d D U . . .
H4A_17 H 0.540214 0.440550 0.817687 0.332 Uiso 1 1 calc R U . . .
H4B_17 H 0.499978 0.489546 0.849467 0.332 Uiso 1 1 calc R U . . .
H4C_17 H 0.506481 0.428175 0.878301 0.332 Uiso 1 1 calc R U . . .
C5_17 C 0.5972(7) 0.4961(5) 0.8339(6) 0.226(4) Uani 1 1 d D U . . .
H5A_17 H 0.596319 0.504090 0.798462 0.339 Uiso 1 1 calc R U . . .
H5B_17 H 0.638223 0.492979 0.833351 0.339 Uiso 1 1 calc R U . . .
H5C_17 H 0.563876 0.525735 0.851870 0.339 Uiso 1 1 calc R U . . .
C1_18 C 0.8435(4) 0.1550(5) 0.7318(6) 0.161(3) Uani 1 1 d D U . . .
C2_18 C 0.8789(4) 0.1029(4) 0.7090(5) 0.181(3) Uani 1 1 d D U . . .
C3_18 C 0.9188(6) 0.0567(5) 0.7412(6) 0.228(4) Uani 1 1 d D U . . .
H3A_18 H 0.919102 0.021722 0.740068 0.342 Uiso 1 1 calc R U . . .
H3B_18 H 0.900894 0.062394 0.776941 0.342 Uiso 1 1 calc R U . . .
H3C_18 H 0.961908 0.056239 0.727320 0.342 Uiso 1 1 calc R U . . .
C4_18 C 0.9165(5) 0.1133(5) 0.6541(5) 0.206(4) Uani 1 1 d D U . . .
H4A_18 H 0.941225 0.078649 0.641498 0.310 Uiso 1 1 calc R U . . .
H4B_18 H 0.944849 0.130488 0.651055 0.310 Uiso 1 1 calc R U . . .
H4C_18 H 0.888066 0.137703 0.633512 0.310 Uiso 1 1 calc R U . . .
C5_18 C 0.8315(5) 0.0833(5) 0.7074(6) 0.209(4) Uani 1 1 d D U . . .
H5A_18 H 0.821971 0.100087 0.674662 0.313 Uiso 1 1 calc R U . . .
H5B_18 H 0.792741 0.093635 0.735961 0.313 Uiso 1 1 calc R U . . .
H5C_18 H 0.849457 0.043413 0.710474 0.313 Uiso 1 1 calc R U . . .
Cl1_19 Cl 0.6352(3) 0.0903(4) 0.3406(2) 0.378(5) Uani 1 1 d D U . . .
Cl2_19 Cl 0.5008(3) 0.1217(4) 0.3577(2) 0.336(4) Uani 1 1 d D U . . .
C1_19 C 0.5703(4) 0.0673(5) 0.3703(5) 0.205(6) Uani 1 1 d D U . . .
H1A_19 H 0.563324 0.056146 0.407944 0.246 Uiso 1 1 calc R U . . .
H1B_19 H 0.579580 0.035335 0.356509 0.246 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C1_3 1.467(9) . ?
C1 O1 1.484(7) . ?
C1 C3 1.543(8) . ?
C1 C83 1.547(9) . ?
C2 O1 1.441(7) . ?
C2 C84 1.510(9) . ?
C2 C1_2 1.526(9) . ?
C2 C4 1.531(8) . ?
C3 C8 1.352(7) . ?
C3 C4 1.435(8) . ?
C4 C5 1.341(8) . ?
C5 C6 1.440(7) . ?
C5 H5 0.9500 . ?
C6 N2 1.342(7) . ?
C6 C7 1.413(8) . ?
C7 N1 1.382(7) . ?
C7 C8 1.408(8) . ?
C8 H8 0.9500 . ?
C9 N1 1.323(7) . ?
C9 C10 1.403(8) . ?
C9 C14 1.460(7) . ?
C10 N2 1.356(7) . ?
C10 C11 1.466(8) . ?
C11 N3 1.339(7) . ?
C11 C12 1.428(7) . ?
C12 N4 1.323(7) . ?
C12 C13 1.449(8) . ?
C13 N5 1.349(7) . ?
C13 C14 1.440(8) . ?
C14 N6 1.333(8) . ?
C15 N5 1.347(8) . ?
C15 C20 1.407(9) . ?
C15 C16 1.419(8) . ?
C16 C17 1.352(9) . ?
C16 H16 0.9500 . ?
C17 C18 1.389(9) . ?
C17 C22 1.567(9) . ?
C18 C19 1.401(8) . ?
C18 C21 1.528(9) . ?
C19 C20 1.401(9) . ?
C19 H19 0.9500 . ?
C20 N6 1.369(7) . ?
C21 O3 1.460(8) . ?
C21 C1_7 1.518(10) . ?
C21 C72 1.522(11) . ?
C22 O3 1.441(8) . ?
C22 C1_12 1.515(10) . ?
C22 C73 1.544(12) . ?
C23 N4 1.337(8) . ?
C23 C28 1.417(9) . ?
C23 C24 1.437(7) . ?
C24 N3 1.355(7) . ?
C24 C25 1.414(8) . ?
C25 C26 1.333(8) . ?
C25 H25 0.9500 . ?
C26 C27 1.435(8) . ?
C26 C102 1.545(9) . ?
C27 C28 1.342(8) . ?
C27 C30 1.536(8) . ?
C28 H28 0.9500 . ?
C29 C1_6 1.365(11) . ?
C29 C5_6 1.401(10) . ?
C29 H29 0.9500 . ?
C30 O2 1.463(7) . ?
C30 C1_1 1.471(8) . ?
C30 C99 1.567(10) . ?
C31 O4 1.485(6) . ?
C31 C74 1.488(8) . ?
C31 C1_4 1.508(8) . ?
C31 C33 1.512(8) . ?
C32 O4 1.417(7) . ?
C32 C1_5 1.529(7) . ?
C32 C34 1.544(7) . ?
C32 C75 1.558(9) . ?
C33 C38 1.371(7) . ?
C33 C34 1.453(8) . ?
C34 C35 1.331(8) . ?
C35 C36 1.435(7) . ?
C35 H35 0.9500 . ?
C36 N8 1.328(7) . ?
C36 C37 1.435(8) . ?
C37 C38 1.377(8) . ?
C37 N7 1.397(6) . ?
C38 H38 0.9500 . ?
C39 N8 1.344(6) . ?
C39 C44 1.408(8) . ?
C39 C40 1.456(8) . ?
C40 N9 1.322(7) . ?
C40 C41 1.439(7) . ?
C41 N10 1.324(7) . ?
C41 C42 1.462(8) . ?
C42 N11 1.365(7) . ?
C42 C43 1.380(8) . ?
C43 N12 1.330(7) . ?
C43 C44 1.473(7) . ?
C44 N7 1.330(7) . ?
C45 N9 1.340(7) . ?
C45 C46 1.429(7) . ?
C45 C50 1.440(8) . ?
C46 N10 1.357(7) . ?
C46 C47 1.408(8) . ?
C47 C48 1.328(9) . ?
C47 H47 0.9500 . ?
C48 C49 1.459(8) . ?
C48 C51 1.531(9) . ?
C49 C50 1.338(8) . ?
C49 C52 1.543(9) . ?
C50 H50 0.9500 . ?
C51 O5 1.485(7) . ?
C51 C1_9 1.502(9) . ?
C51 C87 1.504(9) . ?
C52 O5 1.466(8) . ?
C52 C1_6 1.515(8) . ?
C52 C88 1.528(10) . ?
C53 C58 1.389(9) . ?
C53 C54 1.434(9) . ?
C53 H53 0.9500 . ?
C54 N12 1.379(7) . ?
C54 C55 1.392(9) . ?
C55 N11 1.377(8) . ?
C55 C56 1.437(8) . ?
C56 C57 1.361(10) . ?
C56 H56 0.9500 . ?
C57 C58 1.395(11) . ?
C57 C60 1.538(9) . ?
C58 C59 1.546(9) . ?
C59 C1_11 1.464(12) . ?
C59 O6 1.469(10) . ?
C59 C103 1.573(13) . ?
C60 O6 1.370(13) . ?
C60 C61 1.533(14) . ?
C60 C1_10 1.535(13) . ?
C61 C103 1.315(12) . ?
C61 C62 1.479(14) . ?
C62 C69 1.387(12) . ?
C62 C63 1.393(11) . ?
C63 C71 1.402(12) . ?
C63 C64 1.464(11) . ?
C64 C68 1.398(11) . ?
C64 C65 1.404(11) . ?
C65 C66 1.368(11) . ?
C65 C103 1.454(12) . ?
C66 C1_17 1.414(14) . ?
C66 H66 0.9500 . ?
C67 C1_17 1.395(13) . ?
C67 C68 1.411(11) . ?
C67 H67 0.9500 . ?
C68 C72 1.437(11) . ?
C69 C1_18 1.411(16) . ?
C69 H69 0.9500 . ?
C70 C1_18 1.358(14) . ?
C70 C71 1.401(11) . ?
C70 H70 0.9500 . ?
C71 C73 1.375(11) . ?
C72 C73 1.381(10) . ?
C74 C75 1.379(8) . ?
C74 C79 1.435(8) . ?
C75 C76 1.414(8) . ?
C76 C104 1.376(8) . ?
C76 C77 1.450(8) . ?
C77 C85 1.404(8) . ?
C77 C78 1.467(8) . ?
C78 C79 1.366(8) . ?
C78 C82 1.471(8) . ?
C79 C80 1.384(8) . ?
C80 C1_16 1.382(10) . ?
C80 H80 0.9500 . ?
C81 C1_16 1.372(10) . ?
C81 C82 1.403(8) . ?
C81 H81 0.9500 . ?
C82 C83 1.387(8) . ?
C83 C84 1.383(8) . ?
C84 C85 1.432(8) . ?
C85 C86 1.394(8) . ?
C86 C1_15 1.392(9) . ?
C86 H86 0.9500 . ?
C87 C88 1.362(8) . ?
C87 C95 1.469(9) . ?
C88 C89 1.400(9) . ?
C89 C90 1.402(9) . ?
C89 C93 1.463(9) . ?
C90 C1_13 1.342(11) . ?
C90 H90 0.9500 . ?
C91 C92 1.393(8) . ?
C91 C1_13 1.411(12) . ?
C91 H91 0.9500 . ?
C92 C93 1.412(9) . ?
C92 C100 1.442(9) . ?
C93 C94 1.449(8) . ?
C94 C95 1.379(9) . ?
C94 C98 1.414(9) . ?
C95 C96 1.404(8) . ?
C96 C1_14 1.411(9) . ?
C96 H96 0.9500 . ?
C97 C1_14 1.365(9) . ?
C97 C98 1.415(8) . ?
C97 H97 0.9500 . ?
C98 C99 1.401(9) . ?
C99 C100 1.413(8) . ?
C100 C102 1.495(9) . ?
C102 O2 1.460(7) . ?
C102 C1_8 1.494(9) . ?
C104 C1_15 1.396(9) . ?
C104 H104 0.9500 . ?
C1_1 C2_1 1.371(7) . ?
C1_1 C6_1 1.392(7) . ?
C2_1 C3_1 1.333(7) . ?
C2_1 H2_1 0.9500 . ?
C3_1 C4_1 1.404(8) . ?
C3_1 H3_1 0.9500 . ?
C4_1 C5_1 1.381(8) . ?
C4_1 C7_1 1.512(8) . ?
C5_1 C6_1 1.371(7) . ?
C5_1 H5_1 0.9500 . ?
C6_1 H6_1 0.9500 . ?
C7_1 C8_1 1.446(10) . ?
C7_1 C10_1 1.466(9) . ?
C7_1 C9_1 1.483(10) . ?
C8_1 H8A_1 0.9800 . ?
C8_1 H8B_1 0.9800 . ?
C8_1 H8C_1 0.9800 . ?
C9_1 H9A_1 0.9800 . ?
C9_1 H9B_1 0.9800 . ?
C9_1 H9C_1 0.9800 . ?
C10_1 H10A_1 0.9800 . ?
C10_1 H10B_1 0.9800 . ?
C10_1 H10C_1 0.9800 . ?
C1_2 C2_2 1.353(8) . ?
C1_2 C6_2 1.405(8) . ?
C2_2 C3_2 1.352(8) . ?
C2_2 H2_2 0.9500 . ?
C3_2 C4_2 1.388(8) . ?
C3_2 H3_2 0.9500 . ?
C4_2 C5_2 1.379(8) . ?
C4_2 C7_2 1.539(8) . ?
C5_2 C6_2 1.380(8) . ?
C5_2 H5_2 0.9500 . ?
C6_2 H6_2 0.9500 . ?
C7_2 C10_2 1.452(9) . ?
C7_2 C9_2 1.460(10) . ?
C7_2 C8_2 1.476(10) . ?
C8_2 H8A_2 0.9800 . ?
C8_2 H8B_2 0.9800 . ?
C8_2 H8C_2 0.9800 . ?
C9_2 H9A_2 0.9800 . ?
C9_2 H9B_2 0.9800 . ?
C9_2 H9C_2 0.9800 . ?
C10_2 H10A_2 0.9800 . ?
C10_2 H10B_2 0.9800 . ?
C10_2 H10C_2 0.9800 . ?
C1_3 C2_3 1.354(8) . ?
C1_3 C6_3 1.398(8) . ?
C2_3 C3_3 1.341(8) . ?
C2_3 H2_3 0.9500 . ?
C3_3 C4_3 1.403(8) . ?
C3_3 H3_3 0.9500 . ?
C4_3 C5_3 1.369(9) . ?
C4_3 C7_3 1.494(9) . ?
C5_3 C6_3 1.378(8) . ?
C5_3 H5_3 0.9500 . ?
C6_3 H6_3 0.9500 . ?
C7_3 C9_3 1.440(10) . ?
C7_3 C10_3 1.468(10) . ?
C7_3 C8_3 1.501(11) . ?
C8_3 H8A_3 0.9800 . ?
C8_3 H8B_3 0.9800 . ?
C8_3 H8C_3 0.9800 . ?
C9_3 H9A_3 0.9800 . ?
C9_3 H9B_3 0.9800 . ?
C9_3 H9C_3 0.9800 . ?
C10_3 H10A_3 0.9800 . ?
C10_3 H10B_3 0.9800 . ?
C10_3 H10C_3 0.9800 . ?
C1_4 C2_4 1.348(7) . ?
C1_4 C6_4 1.405(7) . ?
C2_4 C3_4 1.349(7) . ?
C2_4 H2_4 0.9500 . ?
C3_4 C4_4 1.406(8) . ?
C3_4 H3_4 0.9500 . ?
C4_4 C5_4 1.397(8) . ?
C4_4 C7_4 1.488(8) . ?
C5_4 C6_4 1.381(8) . ?
C5_4 H5_4 0.9500 . ?
C6_4 H6_4 0.9500 . ?
C7_4 C10_4 1.478(9) . ?
C7_4 C8_4 1.487(9) . ?
C7_4 C9_4 1.503(9) . ?
C8_4 H8A_4 0.9800 . ?
C8_4 H8B_4 0.9800 . ?
C8_4 H8C_4 0.9800 . ?
C9_4 H9A_4 0.9800 . ?
C9_4 H9B_4 0.9800 . ?
C9_4 H9C_4 0.9800 . ?
C10_4 H10A_4 0.9800 . ?
C10_4 H10B_4 0.9800 . ?
C10_4 H10C_4 0.9800 . ?
C1_5 C2_5 1.338(7) . ?
C1_5 C6_5 1.400(7) . ?
C2_5 C3_5 1.346(7) . ?
C2_5 H2_5 0.9500 . ?
C3_5 C4_5 1.391(8) . ?
C3_5 H3_5 0.9500 . ?
C4_5 C5_5 1.364(8) . ?
C4_5 C7_5 1.526(7) . ?
C5_5 C6_5 1.396(7) . ?
C5_5 H5_5 0.9500 . ?
C6_5 H6_5 0.9500 . ?
C7_5 C8_5 1.451(9) . ?
C7_5 C9_5 1.467(9) . ?
C7_5 C10_5 1.471(9) . ?
C8_5 H8A_5 0.9800 . ?
C8_5 H8B_5 0.9800 . ?
C8_5 H8C_5 0.9800 . ?
C9_5 H9A_5 0.9800 . ?
C9_5 H9B_5 0.9800 . ?
C9_5 H9C_5 0.9800 . ?
C10_5 H10A_5 0.9800 . ?
C10_5 H10B_5 0.9800 . ?
C10_5 H10C_5 0.9800 . ?
C1_6 C2_6 1.364(8) . ?
C2_6 C3_6 1.379(8) . ?
C2_6 H2_6 0.9500 . ?
C3_6 C4_6 1.396(9) . ?
C3_6 H3_6 0.9500 . ?
C4_6 C5_6 1.387(9) . ?
C4_6 C7_6 1.508(8) . ?
C5_6 H5_6 0.9500 . ?
C7_6 C10_6 1.437(10) . ?
C7_6 C8_6 1.463(10) . ?
C7_6 C9_6 1.483(10) . ?
C8_6 H8A_6 0.9800 . ?
C8_6 H8B_6 0.9800 . ?
C8_6 H8C_6 0.9800 . ?
C9_6 H9A_6 0.9800 . ?
C9_6 H9B_6 0.9800 . ?
C9_6 H9C_6 0.9800 . ?
C10_6 H10A_6 0.9800 . ?
C10_6 H10B_6 0.9800 . ?
C10_6 H10C_6 0.9800 . ?
C1_7 C2_7 1.364(8) . ?
C1_7 C6_7 1.397(9) . ?
C2_7 C3_7 1.319(8) . ?
C2_7 H2_7 0.9500 . ?
C3_7 C4_7 1.384(9) . ?
C3_7 H3_7 0.9500 . ?
C4_7 C5_7 1.393(10) . ?
C4_7 C7_7 1.508(9) . ?
C5_7 C6_7 1.374(9) . ?
C5_7 H5_7 0.9500 . ?
C6_7 H6_7 0.9500 . ?
C7_7 C9_7 1.412(11) . ?
C7_7 C10_7 1.485(11) . ?
C7_7 C8_7 1.490(10) . ?
C8_7 H8A_7 0.9800 . ?
C8_7 H8B_7 0.9800 . ?
C8_7 H8C_7 0.9800 . ?
C9_7 H9A_7 0.9800 . ?
C9_7 H9B_7 0.9800 . ?
C9_7 H9C_7 0.9800 . ?
C10_7 H10A_7 0.9800 . ?
C10_7 H10B_7 0.9800 . ?
C10_7 H10C_7 0.9800 . ?
C1_8 C2_8 1.368(7) . ?
C1_8 C6_8 1.381(8) . ?
C2_8 C3_8 1.340(8) . ?
C2_8 H2_8 0.9500 . ?
C3_8 C4_8 1.409(8) . ?
C3_8 H3_8 0.9500 . ?
C4_8 C5_8 1.383(7) . ?
C4_8 C7_8 1.495(8) . ?
C5_8 C6_8 1.387(8) . ?
C5_8 H5_8 0.9500 . ?
C6_8 H6_8 0.9500 . ?
C7_8 C10_8 1.466(9) . ?
C7_8 C8_8 1.481(9) . ?
C7_8 C9_8 1.502(10) . ?
C8_8 H8A_8 0.9800 . ?
C8_8 H8B_8 0.9800 . ?
C8_8 H8C_8 0.9800 . ?
C9_8 H9A_8 0.9800 . ?
C9_8 H9B_8 0.9800 . ?
C9_8 H9C_8 0.9800 . ?
C10_8 H10A_8 0.9800 . ?
C10_8 H10B_8 0.9800 . ?
C10_8 H10C_8 0.9800 . ?
C1_9 C2_9 1.343(8) . ?
C1_9 C6_9 1.396(8) . ?
C2_9 C3_9 1.341(8) . ?
C2_9 H2_9 0.9500 . ?
C3_9 C4_9 1.377(9) . ?
C3_9 H3_9 0.9500 . ?
C4_9 C5_9 1.398(9) . ?
C4_9 C7_9 1.490(9) . ?
C5_9 C6_9 1.394(8) . ?
C5_9 H5_9 0.9500 . ?
C6_9 H6_9 0.9500 . ?
C7_9 C9_9 1.441(10) . ?
C7_9 C8_9 1.459(10) . ?
C7_9 C10_9 1.520(10) . ?
C8_9 H8A_9 0.9800 . ?
C8_9 H8B_9 0.9800 . ?
C8_9 H8C_9 0.9800 . ?
C9_9 H9A_9 0.9800 . ?
C9_9 H9B_9 0.9800 . ?
C9_9 H9C_9 0.9800 . ?
C10_9 H10A_9 0.9800 . ?
C10_9 H10B_9 0.9800 . ?
C10_9 H10C_9 0.9800 . ?
C1_10 C2_10 1.360(8) . ?
C1_10 C6_10 1.388(10) . ?
C2_10 C3_10 1.321(9) . ?
C2_10 H2_10 0.9500 . ?
C3_10 C4_10 1.409(10) . ?
C3_10 H3_10 0.9500 . ?
C4_10 C5_10 1.376(10) . ?
C4_10 C7_10 1.509(10) . ?
C5_10 C6_10 1.386(10) . ?
C5_10 H5_10 0.9500 . ?
C6_10 H6_10 0.9500 . ?
C7_10 C10_10 1.458(11) . ?
C7_10 C9_10 1.461(12) . ?
C7_10 C8_10 1.472(12) . ?
C8_10 H8A_10 0.9800 . ?
C8_10 H8B_10 0.9800 . ?
C8_10 H8C_10 0.9800 . ?
C9_10 H9A_10 0.9800 . ?
C9_10 H9B_10 0.9800 . ?
C9_10 H9C_10 0.9800 . ?
C10_10 H10A_10 0.9800 . ?
C10_10 H10B_10 0.9800 . ?
C10_10 H10C_10 0.9800 . ?
C1_11 C2_11 1.376(10) . ?
C1_11 C6_11 1.391(8) . ?
C2_11 C3_11 1.344(9) . ?
C2_11 H2_11 0.9500 . ?
C3_11 C4_11 1.420(9) . ?
C3_11 H3_11 0.9500 . ?
C4_11 C5_11 1.401(9) . ?
C4_11 C7_11 1.493(10) . ?
C5_11 C6_11 1.374(10) . ?
C5_11 H5_11 0.9500 . ?
C6_11 H6_11 0.9500 . ?
C7_11 C8_11 1.448(10) . ?
C7_11 C10_11 1.481(10) . ?
C7_11 C9_11 1.502(10) . ?
C8_11 H8A_11 0.9800 . ?
C8_11 H8B_11 0.9800 . ?
C8_11 H8C_11 0.9800 . ?
C9_11 H9A_11 0.9800 . ?
C9_11 H9B_11 0.9800 . ?
C9_11 H9C_11 0.9800 . ?
C10_11 H10A_11 0.9800 . ?
C10_11 H10B_11 0.9800 . ?
C10_11 H10C_11 0.9800 . ?
C1_12 C2_12 1.334(8) . ?
C1_12 C6_12 1.396(9) . ?
C2_12 C3_12 1.326(8) . ?
C2_12 H2_12 0.9500 . ?
C3_12 C4_12 1.410(9) . ?
C3_12 H3_12 0.9500 . ?
C4_12 C5_12 1.390(9) . ?
C4_12 C7_12 1.513(9) . ?
C5_12 C6_12 1.371(9) . ?
C5_12 H5_12 0.9500 . ?
C6_12 H6_12 0.9500 . ?
C7_12 C8_12 1.455(10) . ?
C7_12 C9_12 1.458(10) . ?
C7_12 C10_12 1.465(11) . ?
C8_12 H8A_12 0.9800 . ?
C8_12 H8B_12 0.9800 . ?
C8_12 H8C_12 0.9800 . ?
C9_12 H9A_12 0.9800 . ?
C9_12 H9B_12 0.9800 . ?
C9_12 H9C_12 0.9800 . ?
C10_12 H10A_12 0.9800 . ?
C10_12 H10B_12 0.9800 . ?
C10_12 H10C_12 0.9800 . ?
C1_13 C2_13 1.549(8) . ?
C2_13 C4_13 1.492(10) . ?
C2_13 C5_13 1.508(10) . ?
C2_13 C3_13 1.508(10) . ?
C3_13 H3A_13 0.9800 . ?
C3_13 H3B_13 0.9800 . ?
C3_13 H3C_13 0.9800 . ?
C4_13 H4A_13 0.9800 . ?
C4_13 H4B_13 0.9800 . ?
C4_13 H4C_13 0.9800 . ?
C5_13 H5A_13 0.9800 . ?
C5_13 H5B_13 0.9800 . ?
C5_13 H5C_13 0.9800 . ?
C1_14 C2_14 1.518(7) . ?
C2_14 C4_14 1.503(9) . ?
C2_14 C5_14 1.513(9) . ?
C2_14 C3_14 1.517(8) . ?
C3_14 H3A_14 0.9800 . ?
C3_14 H3B_14 0.9800 . ?
C3_14 H3C_14 0.9800 . ?
C4_14 H4A_14 0.9800 . ?
C4_14 H4B_14 0.9800 . ?
C4_14 H4C_14 0.9800 . ?
C5_14 H5A_14 0.9800 . ?
C5_14 H5B_14 0.9800 . ?
C5_14 H5C_14 0.9800 . ?
C1_15 C2_15 1.529(8) . ?
C2_15 C3_15 1.507(9) . ?
C2_15 C4_15 1.527(9) . ?
C2_15 C5_15 1.533(9) . ?
C3_15 H3A_15 0.9800 . ?
C3_15 H3B_15 0.9800 . ?
C3_15 H3C_15 0.9800 . ?
C4_15 H4A_15 0.9800 . ?
C4_15 H4B_15 0.9800 . ?
C4_15 H4C_15 0.9800 . ?
C5_15 H5A_15 0.9800 . ?
C5_15 H5B_15 0.9800 . ?
C5_15 H5C_15 0.9800 . ?
C1_16 C2_16 1.518(8) . ?
C2_16 C5_16 1.510(9) . ?
C2_16 C4_16 1.511(9) . ?
C2_16 C3_16 1.522(10) . ?
C3_16 H3A_16 0.9800 . ?
C3_16 H3B_16 0.9800 . ?
C3_16 H3C_16 0.9800 . ?
C4_16 H4A_16 0.9800 . ?
C4_16 H4B_16 0.9800 . ?
C4_16 H4C_16 0.9800 . ?
C5_16 H5A_16 0.9800 . ?
C5_16 H5B_16 0.9800 . ?
C5_16 H5C_16 0.9800 . ?
C1_17 C2_17 1.523(11) . ?
C2_17 C5_17 1.493(11) . ?
C2_17 C3_17 1.507(11) . ?
C2_17 C4_17 1.528(11) . ?
C3_17 H3A_17 0.9800 . ?
C3_17 H3B_17 0.9800 . ?
C3_17 H3C_17 0.9800 . ?
C4_17 H4A_17 0.9800 . ?
C4_17 H4B_17 0.9800 . ?
C4_17 H4C_17 0.9800 . ?
C5_17 H5A_17 0.9800 . ?
C5_17 H5B_17 0.9800 . ?
C5_17 H5C_17 0.9800 . ?
C1_18 C2_18 1.525(10) . ?
C2_18 C4_18 1.489(11) . ?
C2_18 C3_18 1.526(11) . ?
C2_18 C5_18 1.528(10) . ?
C3_18 H3A_18 0.9800 . ?
C3_18 H3B_18 0.9800 . ?
C3_18 H3C_18 0.9800 . ?
C4_18 H4A_18 0.9800 . ?
C4_18 H4B_18 0.9800 . ?
C4_18 H4C_18 0.9800 . ?
C5_18 H5A_18 0.9800 . ?
C5_18 H5B_18 0.9800 . ?
C5_18 H5C_18 0.9800 . ?
Cl1_19 C1_19 1.790(8) . ?
Cl2_19 C1_19 1.796(9) . ?
C1_19 H1A_19 0.9900 . ?
C1_19 H1B_19 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1_3 C1 O1 109.9(5) . . ?
C1_3 C1 C3 123.6(5) . . ?
O1 C1 C3 97.1(5) . . ?
C1_3 C1 C83 120.4(6) . . ?
O1 C1 C83 99.5(4) . . ?
C3 C1 C83 101.5(5) . . ?
O1 C2 C84 101.4(5) . . ?
O1 C2 C1_2 109.5(5) . . ?
C84 C2 C1_2 117.2(5) . . ?
O1 C2 C4 99.9(4) . . ?
C84 C2 C4 102.3(5) . . ?
C1_2 C2 C4 123.3(6) . . ?
C8 C3 C4 122.0(5) . . ?
C8 C3 C1 131.1(6) . . ?
C4 C3 C1 106.1(4) . . ?
C5 C4 C3 121.0(5) . . ?
C5 C4 C2 134.6(6) . . ?
C3 C4 C2 103.9(5) . . ?
C4 C5 C6 118.7(5) . . ?
C4 C5 H5 120.6 . . ?
C6 C5 H5 120.6 . . ?
N2 C6 C7 121.8(5) . . ?
N2 C6 C5 118.9(5) . . ?
C7 C6 C5 119.1(5) . . ?
N1 C7 C8 117.9(5) . . ?
N1 C7 C6 121.0(5) . . ?
C8 C7 C6 121.1(5) . . ?
C3 C8 C7 118.0(5) . . ?
C3 C8 H8 121.0 . . ?
C7 C8 H8 121.0 . . ?
N1 C9 C10 123.0(5) . . ?
N1 C9 C14 116.9(5) . . ?
C10 C9 C14 120.0(5) . . ?
N2 C10 C9 121.4(5) . . ?
N2 C10 C11 117.9(5) . . ?
C9 C10 C11 120.7(5) . . ?
N3 C11 C12 121.9(5) . . ?
N3 C11 C10 118.3(5) . . ?
C12 C11 C10 119.9(5) . . ?
N4 C12 C11 121.3(5) . . ?
N4 C12 C13 119.3(5) . . ?
C11 C12 C13 119.4(6) . . ?
N5 C13 C14 120.8(5) . . ?
N5 C13 C12 118.5(5) . . ?
C14 C13 C12 120.6(5) . . ?
N6 C14 C13 121.4(5) . . ?
N6 C14 C9 119.1(5) . . ?
C13 C14 C9 119.4(5) . . ?
N5 C15 C20 122.4(5) . . ?
N5 C15 C16 118.1(6) . . ?
C20 C15 C16 119.4(6) . . ?
C17 C16 C15 117.9(6) . . ?
C17 C16 H16 121.0 . . ?
C15 C16 H16 121.0 . . ?
C16 C17 C18 123.1(5) . . ?
C16 C17 C22 132.7(6) . . ?
C18 C17 C22 103.5(6) . . ?
C17 C18 C19 120.8(6) . . ?
C17 C18 C21 106.0(5) . . ?
C19 C18 C21 133.1(6) . . ?
C20 C19 C18 116.7(6) . . ?
C20 C19 H19 121.6 . . ?
C18 C19 H19 121.6 . . ?
N6 C20 C19 117.5(6) . . ?
N6 C20 C15 120.5(6) . . ?
C19 C20 C15 122.0(5) . . ?
O3 C21 C1_7 109.1(6) . . ?
O3 C21 C72 100.2(6) . . ?
C1_7 C21 C72 118.0(7) . . ?
O3 C21 C18 99.0(6) . . ?
C1_7 C21 C18 123.4(7) . . ?
C72 C21 C18 103.3(6) . . ?
O3 C22 C1_12 109.5(6) . . ?
O3 C22 C73 102.6(7) . . ?
C1_12 C22 C73 119.1(7) . . ?
O3 C22 C17 98.5(6) . . ?
C1_12 C22 C17 119.3(7) . . ?
C73 C22 C17 104.7(5) . . ?
N4 C23 C28 120.2(5) . . ?
N4 C23 C24 121.3(6) . . ?
C28 C23 C24 118.4(5) . . ?
N3 C24 C25 119.2(5) . . ?
N3 C24 C23 120.5(5) . . ?
C25 C24 C23 120.3(5) . . ?
C26 C25 C24 119.1(5) . . ?
C26 C25 H25 120.4 . . ?
C24 C25 H25 120.4 . . ?
C25 C26 C27 121.1(5) . . ?
C25 C26 C102 134.0(5) . . ?
C27 C26 C102 104.3(5) . . ?
C28 C27 C26 121.5(6) . . ?
C28 C27 C30 133.1(5) . . ?
C26 C27 C30 105.1(5) . . ?
C27 C28 C23 119.5(5) . . ?
C27 C28 H28 120.3 . . ?
C23 C28 H28 120.3 . . ?
C1_6 C29 C5_6 119.4(8) . . ?
C1_6 C29 H29 120.3 . . ?
C5_6 C29 H29 120.3 . . ?
O2 C30 C1_1 108.2(6) . . ?
O2 C30 C27 100.0(5) . . ?
C1_1 C30 C27 123.4(5) . . ?
O2 C30 C99 99.9(5) . . ?
C1_1 C30 C99 120.3(6) . . ?
C27 C30 C99 101.0(5) . . ?
O4 C31 C74 100.4(4) . . ?
O4 C31 C1_4 107.7(4) . . ?
C74 C31 C1_4 121.5(5) . . ?
O4 C31 C33 99.6(4) . . ?
C74 C31 C33 103.8(5) . . ?
C1_4 C31 C33 119.9(5) . . ?
O4 C32 C1_5 108.9(5) . . ?
O4 C32 C34 101.6(4) . . ?
C1_5 C32 C34 122.0(5) . . ?
O4 C32 C75 101.4(5) . . ?
C1_5 C32 C75 118.0(5) . . ?
C34 C32 C75 101.9(4) . . ?
C38 C33 C34 120.2(5) . . ?
C38 C33 C31 134.2(5) . . ?
C34 C33 C31 105.0(5) . . ?
C35 C34 C33 121.7(5) . . ?
C35 C34 C32 135.6(5) . . ?
C33 C34 C32 102.6(5) . . ?
C34 C35 C36 119.5(5) . . ?
C34 C35 H35 120.2 . . ?
C36 C35 H35 120.2 . . ?
N8 C36 C37 122.7(5) . . ?
N8 C36 C35 119.7(5) . . ?
C37 C36 C35 117.5(5) . . ?
C38 C37 N7 118.7(5) . . ?
C38 C37 C36 122.6(5) . . ?
N7 C37 C36 118.7(5) . . ?
C33 C38 C37 118.4(5) . . ?
C33 C38 H38 120.8 . . ?
C37 C38 H38 120.8 . . ?
N8 C39 C44 122.2(5) . . ?
N8 C39 C40 117.7(5) . . ?
C44 C39 C40 120.1(4) . . ?
N9 C40 C41 121.0(5) . . ?
N9 C40 C39 119.0(4) . . ?
C41 C40 C39 120.0(5) . . ?
N10 C41 C40 122.3(5) . . ?
N10 C41 C42 119.4(5) . . ?
C40 C41 C42 118.3(5) . . ?
N11 C42 C43 122.4(5) . . ?
N11 C42 C41 115.8(5) . . ?
C43 C42 C41 121.8(5) . . ?
N12 C43 C42 123.2(4) . . ?
N12 C43 C44 117.0(5) . . ?
C42 C43 C44 119.8(5) . . ?
N7 C44 C39 121.9(4) . . ?
N7 C44 C43 118.2(5) . . ?
C39 C44 C43 119.9(5) . . ?
N9 C45 C46 122.6(5) . . ?
N9 C45 C50 118.7(5) . . ?
C46 C45 C50 118.6(5) . . ?
N10 C46 C47 119.2(5) . . ?
N10 C46 C45 119.9(5) . . ?
C47 C46 C45 120.9(5) . . ?
C48 C47 C46 119.8(5) . . ?
C48 C47 H47 120.1 . . ?
C46 C47 H47 120.1 . . ?
C47 C48 C49 119.8(6) . . ?
C47 C48 C51 135.6(5) . . ?
C49 C48 C51 104.0(5) . . ?
C50 C49 C48 122.7(5) . . ?
C50 C49 C52 131.6(6) . . ?
C48 C49 C52 104.8(5) . . ?
C49 C50 C45 118.0(5) . . ?
C49 C50 H50 121.0 . . ?
C45 C50 H50 121.0 . . ?
O5 C51 C1_9 107.7(5) . . ?
O5 C51 C87 99.3(5) . . ?
C1_9 C51 C87 118.6(6) . . ?
O5 C51 C48 99.7(4) . . ?
C1_9 C51 C48 124.1(6) . . ?
C87 C51 C48 103.1(5) . . ?
O5 C52 C1_6 107.3(5) . . ?
O5 C52 C88 100.6(5) . . ?
C1_6 C52 C88 123.9(6) . . ?
O5 C52 C49 99.3(5) . . ?
C1_6 C52 C49 119.3(6) . . ?
C88 C52 C49 102.3(5) . . ?
C58 C53 C54 115.7(7) . . ?
C58 C53 H53 122.2 . . ?
C54 C53 H53 122.2 . . ?
N12 C54 C55 121.3(5) . . ?
N12 C54 C53 117.3(6) . . ?
C55 C54 C53 121.3(5) . . ?
N11 C55 C54 122.0(5) . . ?
N11 C55 C56 116.9(6) . . ?
C54 C55 C56 121.1(6) . . ?
C57 C56 C55 116.6(7) . . ?
C57 C56 H56 121.7 . . ?
C55 C56 H56 121.7 . . ?
C56 C57 C58 122.6(6) . . ?
C56 C57 C60 135.5(9) . . ?
C58 C57 C60 101.2(8) . . ?
C53 C58 C57 122.7(6) . . ?
C53 C58 C59 129.9(8) . . ?
C57 C58 C59 107.2(6) . . ?
C1_11 C59 O6 109.7(8) . . ?
C1_11 C59 C58 125.3(7) . . ?
O6 C59 C58 99.5(7) . . ?
C1_11 C59 C103 122.9(7) . . ?
O6 C59 C103 97.1(7) . . ?
C58 C59 C103 96.9(7) . . ?
O6 C60 C61 103.4(9) . . ?
O6 C60 C1_10 113.0(9) . . ?
C61 C60 C1_10 114.7(9) . . ?
O6 C60 C57 105.1(8) . . ?
C61 C60 C57 100.2(7) . . ?
C1_10 C60 C57 118.6(9) . . ?
C103 C61 C62 121.1(10) . . ?
C103 C61 C60 103.3(11) . . ?
C62 C61 C60 133.9(10) . . ?
C69 C62 C63 118.8(11) . . ?
C69 C62 C61 123.0(10) . . ?
C63 C62 C61 118.0(9) . . ?
C62 C63 C71 119.3(8) . . ?
C62 C63 C64 119.4(10) . . ?
C71 C63 C64 121.2(9) . . ?
C68 C64 C65 119.5(8) . . ?
C68 C64 C63 118.9(9) . . ?
C65 C64 C63 121.5(9) . . ?
C66 C65 C64 120.2(9) . . ?
C66 C65 C103 123.2(9) . . ?
C64 C65 C103 116.3(8) . . ?
C65 C66 C1_17 121.8(9) . . ?
C65 C66 H66 119.1 . . ?
C1_17 C66 H66 119.1 . . ?
C1_17 C67 C68 121.1(9) . . ?
C1_17 C67 H67 119.4 . . ?
C68 C67 H67 119.4 . . ?
C64 C68 C67 119.4(9) . . ?
C64 C68 C72 118.8(8) . . ?
C67 C68 C72 121.7(9) . . ?
C62 C69 C1_18 122.8(10) . . ?
C62 C69 H69 118.6 . . ?
C1_18 C69 H69 118.6 . . ?
C1_18 C70 C71 122.6(10) . . ?
C1_18 C70 H70 118.7 . . ?
C71 C70 H70 118.7 . . ?
C73 C71 C70 123.8(10) . . ?
C73 C71 C63 116.7(8) . . ?
C70 C71 C63 119.5(9) . . ?
C73 C72 C68 119.1(9) . . ?
C73 C72 C21 107.8(8) . . ?
C68 C72 C21 131.9(7) . . ?
C71 C73 C72 124.8(9) . . ?
C71 C73 C22 131.4(8) . . ?
C72 C73 C22 102.4(8) . . ?
C75 C74 C79 120.3(6) . . ?
C75 C74 C31 107.4(5) . . ?
C79 C74 C31 131.0(5) . . ?
C74 C75 C76 124.7(6) . . ?
C74 C75 C32 103.2(6) . . ?
C76 C75 C32 130.6(5) . . ?
C104 C76 C75 124.9(6) . . ?
C104 C76 C77 119.0(6) . . ?
C75 C76 C77 116.0(5) . . ?
C85 C77 C76 118.2(5) . . ?
C85 C77 C78 124.2(5) . . ?
C76 C77 C78 117.4(6) . . ?
C79 C78 C77 124.3(5) . . ?
C79 C78 C82 120.3(5) . . ?
C77 C78 C82 115.3(6) . . ?
C78 C79 C80 120.2(6) . . ?
C78 C79 C74 116.9(5) . . ?
C80 C79 C74 122.6(6) . . ?
C1_16 C80 C79 122.3(7) . . ?
C1_16 C80 H80 118.9 . . ?
C79 C80 H80 118.9 . . ?
C1_16 C81 C82 124.5(6) . . ?
C1_16 C81 H81 117.8 . . ?
C82 C81 H81 117.8 . . ?
C83 C82 C81 126.1(6) . . ?
C83 C82 C78 118.8(5) . . ?
C81 C82 C78 115.1(6) . . ?
C84 C83 C82 123.9(6) . . ?
C84 C83 C1 105.5(6) . . ?
C82 C83 C1 129.7(5) . . ?
C83 C84 C85 120.8(6) . . ?
C83 C84 C2 106.7(5) . . ?
C85 C84 C2 131.1(6) . . ?
C86 C85 C77 119.8(6) . . ?
C86 C85 C84 123.5(6) . . ?
C77 C85 C84 116.6(5) . . ?
C1_15 C86 C85 122.7(7) . . ?
C1_15 C86 H86 118.7 . . ?
C85 C86 H86 118.7 . . ?
C88 C87 C95 120.6(7) . . ?
C88 C87 C51 108.2(6) . . ?
C95 C87 C51 130.0(5) . . ?
C87 C88 C89 122.8(6) . . ?
C87 C88 C52 104.9(7) . . ?
C89 C88 C52 130.7(6) . . ?
C88 C89 C90 126.0(6) . . ?
C88 C89 C93 117.8(6) . . ?
C90 C89 C93 116.2(7) . . ?
C1_13 C90 C89 125.4(7) . . ?
C1_13 C90 H90 117.3 . . ?
C89 C90 H90 117.3 . . ?
C92 C91 C1_13 122.3(8) . . ?
C92 C91 H91 118.9 . . ?
C1_13 C91 H91 118.9 . . ?
C91 C92 C93 119.1(6) . . ?
C91 C92 C100 122.9(7) . . ?
C93 C92 C100 117.8(5) . . ?
C92 C93 C94 121.6(6) . . ?
C92 C93 C89 119.4(6) . . ?
C94 C93 C89 118.9(7) . . ?
C95 C94 C98 119.5(6) . . ?
C95 C94 C93 121.1(6) . . ?
C98 C94 C93 119.3(7) . . ?
C94 C95 C96 120.8(6) . . ?
C94 C95 C87 118.4(5) . . ?
C96 C95 C87 120.6(7) . . ?
C95 C96 C1_14 120.5(7) . . ?
C95 C96 H96 119.7 . . ?
C1_14 C96 H96 119.7 . . ?
C1_14 C97 C98 123.2(6) . . ?
C1_14 C97 H97 118.4 . . ?
C98 C97 H97 118.4 . . ?
C99 C98 C94 119.0(6) . . ?
C99 C98 C97 122.9(6) . . ?
C94 C98 C97 118.0(7) . . ?
C98 C99 C100 122.2(6) . . ?
C98 C99 C30 132.1(5) . . ?
C100 C99 C30 104.1(6) . . ?
C99 C100 C92 119.9(7) . . ?
C99 C100 C102 106.3(5) . . ?
C92 C100 C102 132.6(5) . . ?
O2 C102 C1_8 108.3(6) . . ?
O2 C102 C100 101.7(5) . . ?
C1_8 C102 C100 120.7(5) . . ?
O2 C102 C26 99.3(4) . . ?
C1_8 C102 C26 120.1(6) . . ?
C100 C102 C26 103.2(6) . . ?
C61 C103 C65 123.5(10) . . ?
C61 C103 C59 107.9(10) . . ?
C65 C103 C59 127.7(8) . . ?
C76 C104 C1_15 123.1(6) . . ?
C76 C104 H104 118.5 . . ?
C1_15 C104 H104 118.5 . . ?
C9 N1 C7 116.0(5) . . ?
C6 N2 C10 116.6(5) . . ?
C11 N3 C24 116.9(5) . . ?
C12 N4 C23 117.9(5) . . ?
C15 N5 C13 117.2(5) . . ?
C14 N6 C20 117.6(5) . . ?
C44 N7 C37 117.3(4) . . ?
C36 N8 C39 117.1(5) . . ?
C40 N9 C45 117.0(4) . . ?
C41 N10 C46 117.1(4) . . ?
C42 N11 C55 115.0(5) . . ?
C43 N12 C54 116.1(5) . . ?
C2 O1 C1 99.3(4) . . ?
C102 O2 C30 98.6(5) . . ?
C22 O3 C21 97.3(5) . . ?
C32 O4 C31 97.5(4) . . ?
C52 O5 C51 97.9(4) . . ?
C60 O6 C59 98.5(7) . . ?
C2_1 C1_1 C6_1 114.5(5) . . ?
C2_1 C1_1 C30 125.6(6) . . ?
C6_1 C1_1 C30 119.8(5) . . ?
C3_1 C2_1 C1_1 124.4(6) . . ?
C3_1 C2_1 H2_1 117.8 . . ?
C1_1 C2_1 H2_1 117.8 . . ?
C2_1 C3_1 C4_1 121.6(6) . . ?
C2_1 C3_1 H3_1 119.2 . . ?
C4_1 C3_1 H3_1 119.2 . . ?
C5_1 C4_1 C3_1 115.3(5) . . ?
C5_1 C4_1 C7_1 121.4(6) . . ?
C3_1 C4_1 C7_1 123.2(6) . . ?
C6_1 C5_1 C4_1 121.9(6) . . ?
C6_1 C5_1 H5_1 119.1 . . ?
C4_1 C5_1 H5_1 119.1 . . ?
C5_1 C6_1 C1_1 122.3(6) . . ?
C5_1 C6_1 H6_1 118.9 . . ?
C1_1 C6_1 H6_1 118.9 . . ?
C8_1 C7_1 C10_1 123.1(9) . . ?
C8_1 C7_1 C9_1 99.7(8) . . ?
C10_1 C7_1 C9_1 96.0(9) . . ?
C8_1 C7_1 C4_1 111.0(7) . . ?
C10_1 C7_1 C4_1 113.5(7) . . ?
C9_1 C7_1 C4_1 110.6(8) . . ?
C7_1 C8_1 H8A_1 109.5 . . ?
C7_1 C8_1 H8B_1 109.5 . . ?
H8A_1 C8_1 H8B_1 109.5 . . ?
C7_1 C8_1 H8C_1 109.5 . . ?
H8A_1 C8_1 H8C_1 109.5 . . ?
H8B_1 C8_1 H8C_1 109.5 . . ?
C7_1 C9_1 H9A_1 109.5 . . ?
C7_1 C9_1 H9B_1 109.5 . . ?
H9A_1 C9_1 H9B_1 109.5 . . ?
C7_1 C9_1 H9C_1 109.5 . . ?
H9A_1 C9_1 H9C_1 109.5 . . ?
H9B_1 C9_1 H9C_1 109.5 . . ?
C7_1 C10_1 H10A_1 109.5 . . ?
C7_1 C10_1 H10B_1 109.5 . . ?
H10A_1 C10_1 H10B_1 109.5 . . ?
C7_1 C10_1 H10C_1 109.5 . . ?
H10A_1 C10_1 H10C_1 109.5 . . ?
H10B_1 C10_1 H10C_1 109.5 . . ?
C2_2 C1_2 C6_2 115.2(6) . . ?
C2_2 C1_2 C2 118.9(6) . . ?
C6_2 C1_2 C2 125.9(6) . . ?
C3_2 C2_2 C1_2 124.9(7) . . ?
C3_2 C2_2 H2_2 117.6 . . ?
C1_2 C2_2 H2_2 117.6 . . ?
C2_2 C3_2 C4_2 120.5(6) . . ?
C2_2 C3_2 H3_2 119.8 . . ?
C4_2 C3_2 H3_2 119.8 . . ?
C5_2 C4_2 C3_2 116.4(6) . . ?
C5_2 C4_2 C7_2 122.1(7) . . ?
C3_2 C4_2 C7_2 120.5(6) . . ?
C4_2 C5_2 C6_2 121.8(7) . . ?
C4_2 C5_2 H5_2 119.1 . . ?
C6_2 C5_2 H5_2 119.1 . . ?
C5_2 C6_2 C1_2 121.0(7) . . ?
C5_2 C6_2 H6_2 119.5 . . ?
C1_2 C6_2 H6_2 119.5 . . ?
C10_2 C7_2 C9_2 113.7(9) . . ?
C10_2 C7_2 C8_2 107.0(9) . . ?
C9_2 C7_2 C8_2 102.1(8) . . ?
C10_2 C7_2 C4_2 113.0(7) . . ?
C9_2 C7_2 C4_2 111.9(8) . . ?
C8_2 C7_2 C4_2 108.2(8) . . ?
C7_2 C8_2 H8A_2 109.5 . . ?
C7_2 C8_2 H8B_2 109.5 . . ?
H8A_2 C8_2 H8B_2 109.5 . . ?
C7_2 C8_2 H8C_2 109.5 . . ?
H8A_2 C8_2 H8C_2 109.5 . . ?
H8B_2 C8_2 H8C_2 109.5 . . ?
C7_2 C9_2 H9A_2 109.5 . . ?
C7_2 C9_2 H9B_2 109.5 . . ?
H9A_2 C9_2 H9B_2 109.5 . . ?
C7_2 C9_2 H9C_2 109.5 . . ?
H9A_2 C9_2 H9C_2 109.5 . . ?
H9B_2 C9_2 H9C_2 109.5 . . ?
C7_2 C10_2 H10A_2 109.5 . . ?
C7_2 C10_2 H10B_2 109.5 . . ?
H10A_2 C10_2 H10B_2 109.5 . . ?
C7_2 C10_2 H10C_2 109.5 . . ?
H10A_2 C10_2 H10C_2 109.5 . . ?
H10B_2 C10_2 H10C_2 109.5 . . ?
C2_3 C1_3 C6_3 114.5(6) . . ?
C2_3 C1_3 C1 122.2(6) . . ?
C6_3 C1_3 C1 123.3(6) . . ?
C3_3 C2_3 C1_3 126.7(7) . . ?
C3_3 C2_3 H2_3 116.6 . . ?
C1_3 C2_3 H2_3 116.6 . . ?
C2_3 C3_3 C4_3 119.5(7) . . ?
C2_3 C3_3 H3_3 120.2 . . ?
C4_3 C3_3 H3_3 120.2 . . ?
C5_3 C4_3 C3_3 114.5(7) . . ?
C5_3 C4_3 C7_3 121.4(7) . . ?
C3_3 C4_3 C7_3 123.9(7) . . ?
C4_3 C5_3 C6_3 124.7(7) . . ?
C4_3 C5_3 H5_3 117.7 . . ?
C6_3 C5_3 H5_3 117.7 . . ?
C5_3 C6_3 C1_3 119.4(7) . . ?
C5_3 C6_3 H6_3 120.3 . . ?
C1_3 C6_3 H6_3 120.3 . . ?
C9_3 C7_3 C10_3 114.2(9) . . ?
C9_3 C7_3 C4_3 115.6(8) . . ?
C10_3 C7_3 C4_3 116.1(8) . . ?
C9_3 C7_3 C8_3 104.4(10) . . ?
C10_3 C7_3 C8_3 92.6(9) . . ?
C4_3 C7_3 C8_3 110.7(9) . . ?
C7_3 C8_3 H8A_3 109.5 . . ?
C7_3 C8_3 H8B_3 109.5 . . ?
H8A_3 C8_3 H8B_3 109.5 . . ?
C7_3 C8_3 H8C_3 109.5 . . ?
H8A_3 C8_3 H8C_3 109.5 . . ?
H8B_3 C8_3 H8C_3 109.5 . . ?
C7_3 C9_3 H9A_3 109.5 . . ?
C7_3 C9_3 H9B_3 109.5 . . ?
H9A_3 C9_3 H9B_3 109.5 . . ?
C7_3 C9_3 H9C_3 109.5 . . ?
H9A_3 C9_3 H9C_3 109.5 . . ?
H9B_3 C9_3 H9C_3 109.5 . . ?
C7_3 C10_3 H10A_3 109.5 . . ?
C7_3 C10_3 H10B_3 109.5 . . ?
H10A_3 C10_3 H10B_3 109.5 . . ?
C7_3 C10_3 H10C_3 109.5 . . ?
H10A_3 C10_3 H10C_3 109.5 . . ?
H10B_3 C10_3 H10C_3 109.5 . . ?
C2_4 C1_4 C6_4 116.5(6) . . ?
C2_4 C1_4 C31 126.4(5) . . ?
C6_4 C1_4 C31 117.1(6) . . ?
C1_4 C2_4 C3_4 125.3(6) . . ?
C1_4 C2_4 H2_4 117.3 . . ?
C3_4 C2_4 H2_4 117.3 . . ?
C2_4 C3_4 C4_4 120.2(6) . . ?
C2_4 C3_4 H3_4 119.9 . . ?
C4_4 C3_4 H3_4 119.9 . . ?
C5_4 C4_4 C3_4 115.4(6) . . ?
C5_4 C4_4 C7_4 122.1(6) . . ?
C3_4 C4_4 C7_4 122.5(6) . . ?
C6_4 C5_4 C4_4 123.2(6) . . ?
C6_4 C5_4 H5_4 118.4 . . ?
C4_4 C5_4 H5_4 118.4 . . ?
C5_4 C6_4 C1_4 119.4(6) . . ?
C5_4 C6_4 H6_4 120.3 . . ?
C1_4 C6_4 H6_4 120.3 . . ?
C10_4 C7_4 C8_4 111.3(7) . . ?
C10_4 C7_4 C4_4 112.6(7) . . ?
C8_4 C7_4 C4_4 115.2(6) . . ?
C10_4 C7_4 C9_4 102.1(7) . . ?
C8_4 C7_4 C9_4 104.0(7) . . ?
C4_4 C7_4 C9_4 110.5(7) . . ?
C7_4 C8_4 H8A_4 109.5 . . ?
C7_4 C8_4 H8B_4 109.5 . . ?
H8A_4 C8_4 H8B_4 109.5 . . ?
C7_4 C8_4 H8C_4 109.5 . . ?
H8A_4 C8_4 H8C_4 109.5 . . ?
H8B_4 C8_4 H8C_4 109.5 . . ?
C7_4 C9_4 H9A_4 109.5 . . ?
C7_4 C9_4 H9B_4 109.5 . . ?
H9A_4 C9_4 H9B_4 109.5 . . ?
C7_4 C9_4 H9C_4 109.5 . . ?
H9A_4 C9_4 H9C_4 109.5 . . ?
H9B_4 C9_4 H9C_4 109.5 . . ?
C7_4 C10_4 H10A_4 109.5 . . ?
C7_4 C10_4 H10B_4 109.5 . . ?
H10A_4 C10_4 H10B_4 109.5 . . ?
C7_4 C10_4 H10C_4 109.5 . . ?
H10A_4 C10_4 H10C_4 109.5 . . ?
H10B_4 C10_4 H10C_4 109.5 . . ?
C2_5 C1_5 C6_5 116.6(5) . . ?
C2_5 C1_5 C32 127.2(5) . . ?
C6_5 C1_5 C32 116.2(5) . . ?
C1_5 C2_5 C3_5 124.1(6) . . ?
C1_5 C2_5 H2_5 117.9 . . ?
C3_5 C2_5 H2_5 117.9 . . ?
C2_5 C3_5 C4_5 121.3(6) . . ?
C2_5 C3_5 H3_5 119.4 . . ?
C4_5 C3_5 H3_5 119.4 . . ?
C5_5 C4_5 C3_5 115.9(5) . . ?
C5_5 C4_5 C7_5 120.2(5) . . ?
C3_5 C4_5 C7_5 123.9(6) . . ?
C4_5 C5_5 C6_5 122.4(6) . . ?
C4_5 C5_5 H5_5 118.8 . . ?
C6_5 C5_5 H5_5 118.8 . . ?
C5_5 C6_5 C1_5 119.5(6) . . ?
C5_5 C6_5 H6_5 120.3 . . ?
C1_5 C6_5 H6_5 120.3 . . ?
C8_5 C7_5 C9_5 106.5(8) . . ?
C8_5 C7_5 C10_5 103.0(8) . . ?
C9_5 C7_5 C10_5 112.7(8) . . ?
C8_5 C7_5 C4_5 109.5(7) . . ?
C9_5 C7_5 C4_5 112.2(6) . . ?
C10_5 C7_5 C4_5 112.3(6) . . ?
C7_5 C8_5 H8A_5 109.5 . . ?
C7_5 C8_5 H8B_5 109.5 . . ?
H8A_5 C8_5 H8B_5 109.5 . . ?
C7_5 C8_5 H8C_5 109.5 . . ?
H8A_5 C8_5 H8C_5 109.5 . . ?
H8B_5 C8_5 H8C_5 109.5 . . ?
C7_5 C9_5 H9A_5 109.5 . . ?
C7_5 C9_5 H9B_5 109.5 . . ?
H9A_5 C9_5 H9B_5 109.5 . . ?
C7_5 C9_5 H9C_5 109.5 . . ?
H9A_5 C9_5 H9C_5 109.5 . . ?
H9B_5 C9_5 H9C_5 109.5 . . ?
C7_5 C10_5 H10A_5 109.5 . . ?
C7_5 C10_5 H10B_5 109.5 . . ?
H10A_5 C10_5 H10B_5 109.5 . . ?
C7_5 C10_5 H10C_5 109.5 . . ?
H10A_5 C10_5 H10C_5 109.5 . . ?
H10B_5 C10_5 H10C_5 109.5 . . ?
C29 C1_6 C2_6 119.2(6) . . ?
C29 C1_6 C52 119.3(7) . . ?
C2_6 C1_6 C52 121.5(7) . . ?
C1_6 C2_6 C3_6 122.4(7) . . ?
C1_6 C2_6 H2_6 118.8 . . ?
C3_6 C2_6 H2_6 118.8 . . ?
C2_6 C3_6 C4_6 119.5(7) . . ?
C2_6 C3_6 H3_6 120.2 . . ?
C4_6 C3_6 H3_6 120.2 . . ?
C5_6 C4_6 C3_6 117.5(6) . . ?
C5_6 C4_6 C7_6 120.7(8) . . ?
C3_6 C4_6 C7_6 121.8(8) . . ?
C4_6 C5_6 C29 121.8(8) . . ?
C4_6 C5_6 H5_6 119.1 . . ?
C29 C5_6 H5_6 119.1 . . ?
C10_6 C7_6 C8_6 109.3(9) . . ?
C10_6 C7_6 C9_6 106.8(9) . . ?
C8_6 C7_6 C9_6 104.9(9) . . ?
C10_6 C7_6 C4_6 112.4(8) . . ?
C8_6 C7_6 C4_6 114.8(8) . . ?
C9_6 C7_6 C4_6 108.0(8) . . ?
C7_6 C8_6 H8A_6 109.5 . . ?
C7_6 C8_6 H8B_6 109.5 . . ?
H8A_6 C8_6 H8B_6 109.5 . . ?
C7_6 C8_6 H8C_6 109.5 . . ?
H8A_6 C8_6 H8C_6 109.5 . . ?
H8B_6 C8_6 H8C_6 109.5 . . ?
C7_6 C9_6 H9A_6 109.5 . . ?
C7_6 C9_6 H9B_6 109.5 . . ?
H9A_6 C9_6 H9B_6 109.5 . . ?
C7_6 C9_6 H9C_6 109.5 . . ?
H9A_6 C9_6 H9C_6 109.5 . . ?
H9B_6 C9_6 H9C_6 109.5 . . ?
C7_6 C10_6 H10A_6 109.5 . . ?
C7_6 C10_6 H10B_6 109.5 . . ?
H10A_6 C10_6 H10B_6 109.5 . . ?
C7_6 C10_6 H10C_6 109.5 . . ?
H10A_6 C10_6 H10C_6 109.5 . . ?
H10B_6 C10_6 H10C_6 109.5 . . ?
C2_7 C1_7 C6_7 116.0(7) . . ?
C2_7 C1_7 C21 121.5(7) . . ?
C6_7 C1_7 C21 122.6(7) . . ?
C3_7 C2_7 C1_7 125.5(8) . . ?
C3_7 C2_7 H2_7 117.3 . . ?
C1_7 C2_7 H2_7 117.3 . . ?
C2_7 C3_7 C4_7 119.0(8) . . ?
C2_7 C3_7 H3_7 120.5 . . ?
C4_7 C3_7 H3_7 120.5 . . ?
C3_7 C4_7 C5_7 118.7(7) . . ?
C3_7 C4_7 C7_7 124.0(8) . . ?
C5_7 C4_7 C7_7 117.2(8) . . ?
C6_7 C5_7 C4_7 120.1(8) . . ?
C6_7 C5_7 H5_7 119.9 . . ?
C4_7 C5_7 H5_7 120.0 . . ?
C5_7 C6_7 C1_7 120.6(8) . . ?
C5_7 C6_7 H6_7 119.7 . . ?
C1_7 C6_7 H6_7 119.7 . . ?
C9_7 C7_7 C10_7 117.4(11) . . ?
C9_7 C7_7 C8_7 94.2(10) . . ?
C10_7 C7_7 C8_7 98.0(10) . . ?
C9_7 C7_7 C4_7 110.5(10) . . ?
C10_7 C7_7 C4_7 120.4(10) . . ?
C8_7 C7_7 C4_7 112.0(9) . . ?
C7_7 C8_7 H8A_7 109.5 . . ?
C7_7 C8_7 H8B_7 109.5 . . ?
H8A_7 C8_7 H8B_7 109.5 . . ?
C7_7 C8_7 H8C_7 109.5 . . ?
H8A_7 C8_7 H8C_7 109.5 . . ?
H8B_7 C8_7 H8C_7 109.5 . . ?
C7_7 C9_7 H9A_7 109.5 . . ?
C7_7 C9_7 H9B_7 109.5 . . ?
H9A_7 C9_7 H9B_7 109.5 . . ?
C7_7 C9_7 H9C_7 109.5 . . ?
H9A_7 C9_7 H9C_7 109.5 . . ?
H9B_7 C9_7 H9C_7 109.5 . . ?
C7_7 C10_7 H10A_7 109.5 . . ?
C7_7 C10_7 H10B_7 109.5 . . ?
H10A_7 C10_7 H10B_7 109.5 . . ?
C7_7 C10_7 H10C_7 109.5 . . ?
H10A_7 C10_7 H10C_7 109.5 . . ?
H10B_7 C10_7 H10C_7 109.5 . . ?
C2_8 C1_8 C6_8 115.6(6) . . ?
C2_8 C1_8 C102 121.7(6) . . ?
C6_8 C1_8 C102 122.6(5) . . ?
C3_8 C2_8 C1_8 125.4(7) . . ?
C3_8 C2_8 H2_8 117.3 . . ?
C1_8 C2_8 H2_8 117.3 . . ?
C2_8 C3_8 C4_8 119.8(6) . . ?
C2_8 C3_8 H3_8 120.1 . . ?
C4_8 C3_8 H3_8 120.1 . . ?
C5_8 C4_8 C3_8 116.1(6) . . ?
C5_8 C4_8 C7_8 122.9(6) . . ?
C3_8 C4_8 C7_8 121.0(6) . . ?
C4_8 C5_8 C6_8 122.3(6) . . ?
C4_8 C5_8 H5_8 118.8 . . ?
C6_8 C5_8 H5_8 118.8 . . ?
C1_8 C6_8 C5_8 120.8(6) . . ?
C1_8 C6_8 H6_8 119.6 . . ?
C5_8 C6_8 H6_8 119.6 . . ?
C10_8 C7_8 C8_8 111.7(7) . . ?
C10_8 C7_8 C4_8 114.9(6) . . ?
C8_8 C7_8 C4_8 113.0(7) . . ?
C10_8 C7_8 C9_8 108.0(8) . . ?
C8_8 C7_8 C9_8 98.5(8) . . ?
C4_8 C7_8 C9_8 109.4(7) . . ?
C7_8 C8_8 H8A_8 109.5 . . ?
C7_8 C8_8 H8B_8 109.5 . . ?
H8A_8 C8_8 H8B_8 109.5 . . ?
C7_8 C8_8 H8C_8 109.5 . . ?
H8A_8 C8_8 H8C_8 109.5 . . ?
H8B_8 C8_8 H8C_8 109.5 . . ?
C7_8 C9_8 H9A_8 109.5 . . ?
C7_8 C9_8 H9B_8 109.5 . . ?
H9A_8 C9_8 H9B_8 109.5 . . ?
C7_8 C9_8 H9C_8 109.5 . . ?
H9A_8 C9_8 H9C_8 109.5 . . ?
H9B_8 C9_8 H9C_8 109.5 . . ?
C7_8 C10_8 H10A_8 109.5 . . ?
C7_8 C10_8 H10B_8 109.5 . . ?
H10A_8 C10_8 H10B_8 109.5 . . ?
C7_8 C10_8 H10C_8 109.5 . . ?
H10A_8 C10_8 H10C_8 109.5 . . ?
H10B_8 C10_8 H10C_8 109.5 . . ?
C2_9 C1_9 C6_9 115.7(7) . . ?
C2_9 C1_9 C51 119.9(7) . . ?
C6_9 C1_9 C51 124.3(7) . . ?
C3_9 C2_9 C1_9 125.5(8) . . ?
C3_9 C2_9 H2_9 117.3 . . ?
C1_9 C2_9 H2_9 117.3 . . ?
C2_9 C3_9 C4_9 120.6(8) . . ?
C2_9 C3_9 H3_9 119.7 . . ?
C4_9 C3_9 H3_9 119.7 . . ?
C3_9 C4_9 C5_9 116.3(7) . . ?
C3_9 C4_9 C7_9 125.2(8) . . ?
C5_9 C4_9 C7_9 118.4(8) . . ?
C6_9 C5_9 C4_9 121.3(8) . . ?
C6_9 C5_9 H5_9 119.4 . . ?
C4_9 C5_9 H5_9 119.4 . . ?
C5_9 C6_9 C1_9 120.3(7) . . ?
C5_9 C6_9 H6_9 119.9 . . ?
C1_9 C6_9 H6_9 119.9 . . ?
C9_9 C7_9 C8_9 120.1(10) . . ?
C9_9 C7_9 C4_9 113.6(8) . . ?
C8_9 C7_9 C4_9 111.7(8) . . ?
C9_9 C7_9 C10_9 96.7(9) . . ?
C8_9 C7_9 C10_9 101.3(10) . . ?
C4_9 C7_9 C10_9 111.3(8) . . ?
C7_9 C8_9 H8A_9 109.5 . . ?
C7_9 C8_9 H8B_9 109.5 . . ?
H8A_9 C8_9 H8B_9 109.5 . . ?
C7_9 C8_9 H8C_9 109.5 . . ?
H8A_9 C8_9 H8C_9 109.5 . . ?
H8B_9 C8_9 H8C_9 109.5 . . ?
C7_9 C9_9 H9A_9 109.5 . . ?
C7_9 C9_9 H9B_9 109.5 . . ?
H9A_9 C9_9 H9B_9 109.5 . . ?
C7_9 C9_9 H9C_9 109.5 . . ?
H9A_9 C9_9 H9C_9 109.5 . . ?
H9B_9 C9_9 H9C_9 109.5 . . ?
C7_9 C10_9 H10A_9 109.5 . . ?
C7_9 C10_9 H10B_9 109.5 . . ?
H10A_9 C10_9 H10B_9 109.5 . . ?
C7_9 C10_9 H10C_9 109.5 . . ?
H10A_9 C10_9 H10C_9 109.5 . . ?
H10B_9 C10_9 H10C_9 109.5 . . ?
C2_10 C1_10 C6_10 112.4(8) . . ?
C2_10 C1_10 C60 124.1(8) . . ?
C6_10 C1_10 C60 123.5(6) . . ?
C3_10 C2_10 C1_10 128.9(9) . . ?
C3_10 C2_10 H2_10 115.6 . . ?
C1_10 C2_10 H2_10 115.5 . . ?
C2_10 C3_10 C4_10 118.0(8) . . ?
C2_10 C3_10 H3_10 121.0 . . ?
C4_10 C3_10 H3_10 121.0 . . ?
C5_10 C4_10 C3_10 116.7(8) . . ?
C5_10 C4_10 C7_10 121.7(9) . . ?
C3_10 C4_10 C7_10 121.2(8) . . ?
C4_10 C5_10 C6_10 121.0(9) . . ?
C4_10 C5_10 H5_10 119.5 . . ?
C6_10 C5_10 H5_10 119.5 . . ?
C5_10 C6_10 C1_10 122.5(8) . . ?
C5_10 C6_10 H6_10 118.8 . . ?
C1_10 C6_10 H6_10 118.8 . . ?
C10_10 C7_10 C9_10 111.3(13) . . ?
C10_10 C7_10 C8_10 109.0(12) . . ?
C9_10 C7_10 C8_10 97.1(10) . . ?
C10_10 C7_10 C4_10 114.9(9) . . ?
C9_10 C7_10 C4_10 108.7(11) . . ?
C8_10 C7_10 C4_10 114.5(11) . . ?
C7_10 C8_10 H8A_10 109.5 . . ?
C7_10 C8_10 H8B_10 109.5 . . ?
H8A_10 C8_10 H8B_10 109.5 . . ?
C7_10 C8_10 H8C_10 109.5 . . ?
H8A_10 C8_10 H8C_10 109.5 . . ?
H8B_10 C8_10 H8C_10 109.5 . . ?
C7_10 C9_10 H9A_10 109.5 . . ?
C7_10 C9_10 H9B_10 109.5 . . ?
H9A_10 C9_10 H9B_10 109.5 . . ?
C7_10 C9_10 H9C_10 109.5 . . ?
H9A_10 C9_10 H9C_10 109.5 . . ?
H9B_10 C9_10 H9C_10 109.5 . . ?
C7_10 C10_10 H10A_10 109.5 . . ?
C7_10 C10_10 H10B_10 109.5 . . ?
H10A_10 C10_10 H10B_10 109.5 . . ?
C7_10 C10_10 H10C_10 109.5 . . ?
H10A_10 C10_10 H10C_10 109.5 . . ?
H10B_10 C10_10 H10C_10 109.5 . . ?
C2_11 C1_11 C6_11 115.1(8) . . ?
C2_11 C1_11 C59 125.0(6) . . ?
C6_11 C1_11 C59 119.9(8) . . ?
C3_11 C2_11 C1_11 126.4(7) . . ?
C3_11 C2_11 H2_11 116.8 . . ?
C1_11 C2_11 H2_11 116.8 . . ?
C2_11 C3_11 C4_11 119.5(8) . . ?
C2_11 C3_11 H3_11 120.2 . . ?
C4_11 C3_11 H3_11 120.2 . . ?
C5_11 C4_11 C3_11 114.5(7) . . ?
C5_11 C4_11 C7_11 121.8(7) . . ?
C3_11 C4_11 C7_11 123.7(8) . . ?
C6_11 C5_11 C4_11 124.2(7) . . ?
C6_11 C5_11 H5_11 117.9 . . ?
C4_11 C5_11 H5_11 117.9 . . ?
C5_11 C6_11 C1_11 120.2(8) . . ?
C5_11 C6_11 H6_11 119.9 . . ?
C1_11 C6_11 H6_11 119.9 . . ?
C8_11 C7_11 C10_11 100.8(8) . . ?
C8_11 C7_11 C4_11 112.7(9) . . ?
C10_11 C7_11 C4_11 110.6(10) . . ?
C8_11 C7_11 C9_11 109.6(10) . . ?
C10_11 C7_11 C9_11 106.9(10) . . ?
C4_11 C7_11 C9_11 115.1(8) . . ?
C7_11 C8_11 H8A_11 109.5 . . ?
C7_11 C8_11 H8B_11 109.5 . . ?
H8A_11 C8_11 H8B_11 109.5 . . ?
C7_11 C8_11 H8C_11 109.5 . . ?
H8A_11 C8_11 H8C_11 109.5 . . ?
H8B_11 C8_11 H8C_11 109.5 . . ?
C7_11 C9_11 H9A_11 109.5 . . ?
C7_11 C9_11 H9B_11 109.5 . . ?
H9A_11 C9_11 H9B_11 109.5 . . ?
C7_11 C9_11 H9C_11 109.5 . . ?
H9A_11 C9_11 H9C_11 109.5 . . ?
H9B_11 C9_11 H9C_11 109.5 . . ?
C7_11 C10_11 H10A_11 109.5 . . ?
C7_11 C10_11 H10B_11 109.5 . . ?
H10A_11 C10_11 H10B_11 109.5 . . ?
C7_11 C10_11 H10C_11 109.5 . . ?
H10A_11 C10_11 H10C_11 109.5 . . ?
H10B_11 C10_11 H10C_11 109.5 . . ?
C2_12 C1_12 C6_12 111.8(7) . . ?
C2_12 C1_12 C22 124.2(8) . . ?
C6_12 C1_12 C22 124.0(6) . . ?
C3_12 C2_12 C1_12 129.6(8) . . ?
C3_12 C2_12 H2_12 115.2 . . ?
C1_12 C2_12 H2_12 115.2 . . ?
C2_12 C3_12 C4_12 118.6(7) . . ?
C2_12 C3_12 H3_12 120.7 . . ?
C4_12 C3_12 H3_12 120.7 . . ?
C5_12 C4_12 C3_12 115.2(7) . . ?
C5_12 C4_12 C7_12 121.9(8) . . ?
C3_12 C4_12 C7_12 122.8(7) . . ?
C6_12 C5_12 C4_12 121.7(8) . . ?
C6_12 C5_12 H5_12 119.2 . . ?
C4_12 C5_12 H5_12 119.2 . . ?
C5_12 C6_12 C1_12 123.0(7) . . ?
C5_12 C6_12 H6_12 118.5 . . ?
C1_12 C6_12 H6_12 118.5 . . ?
C8_12 C7_12 C9_12 105.1(9) . . ?
C8_12 C7_12 C10_12 111.8(11) . . ?
C9_12 C7_12 C10_12 105.7(10) . . ?
C8_12 C7_12 C4_12 110.8(9) . . ?
C9_12 C7_12 C4_12 110.2(9) . . ?
C10_12 C7_12 C4_12 112.8(8) . . ?
C7_12 C8_12 H8A_12 109.5 . . ?
C7_12 C8_12 H8B_12 109.5 . . ?
H8A_12 C8_12 H8B_12 109.5 . . ?
C7_12 C8_12 H8C_12 109.5 . . ?
H8A_12 C8_12 H8C_12 109.5 . . ?
H8B_12 C8_12 H8C_12 109.5 . . ?
C7_12 C9_12 H9A_12 109.5 . . ?
C7_12 C9_12 H9B_12 109.5 . . ?
H9A_12 C9_12 H9B_12 109.5 . . ?
C7_12 C9_12 H9C_12 109.5 . . ?
H9A_12 C9_12 H9C_12 109.5 . . ?
H9B_12 C9_12 H9C_12 109.5 . . ?
C7_12 C10_12 H10A_12 109.5 . . ?
C7_12 C10_12 H10B_12 109.5 . . ?
H10A_12 C10_12 H10B_12 109.5 . . ?
C7_12 C10_12 H10C_12 109.5 . . ?
H10A_12 C10_12 H10C_12 109.5 . . ?
H10B_12 C10_12 H10C_12 109.5 . . ?
C90 C1_13 C91 117.5(6) . . ?
C90 C1_13 C2_13 123.8(8) . . ?
C91 C1_13 C2_13 118.7(9) . . ?
C4_13 C2_13 C5_13 107.7(9) . . ?
C4_13 C2_13 C3_13 107.9(8) . . ?
C5_13 C2_13 C3_13 113.8(9) . . ?
C4_13 C2_13 C1_13 110.9(7) . . ?
C5_13 C2_13 C1_13 106.7(7) . . ?
C3_13 C2_13 C1_13 109.9(7) . . ?
C2_13 C3_13 H3A_13 109.5 . . ?
C2_13 C3_13 H3B_13 109.5 . . ?
H3A_13 C3_13 H3B_13 109.5 . . ?
C2_13 C3_13 H3C_13 109.5 . . ?
H3A_13 C3_13 H3C_13 109.5 . . ?
H3B_13 C3_13 H3C_13 109.5 . . ?
C2_13 C4_13 H4A_13 109.5 . . ?
C2_13 C4_13 H4B_13 109.5 . . ?
H4A_13 C4_13 H4B_13 109.5 . . ?
C2_13 C4_13 H4C_13 109.5 . . ?
H4A_13 C4_13 H4C_13 109.5 . . ?
H4B_13 C4_13 H4C_13 109.5 . . ?
C2_13 C5_13 H5A_13 109.5 . . ?
C2_13 C5_13 H5B_13 109.5 . . ?
H5A_13 C5_13 H5B_13 109.5 . . ?
C2_13 C5_13 H5C_13 109.5 . . ?
H5A_13 C5_13 H5C_13 109.5 . . ?
H5B_13 C5_13 H5C_13 109.5 . . ?
C97 C1_14 C96 117.8(5) . . ?
C97 C1_14 C2_14 120.6(6) . . ?
C96 C1_14 C2_14 121.6(7) . . ?
C4_14 C2_14 C5_14 115.8(8) . . ?
C4_14 C2_14 C3_14 104.2(6) . . ?
C5_14 C2_14 C3_14 106.6(7) . . ?
C4_14 C2_14 C1_14 109.9(6) . . ?
C5_14 C2_14 C1_14 107.7(5) . . ?
C3_14 C2_14 C1_14 112.7(6) . . ?
C2_14 C3_14 H3A_14 109.5 . . ?
C2_14 C3_14 H3B_14 109.5 . . ?
H3A_14 C3_14 H3B_14 109.5 . . ?
C2_14 C3_14 H3C_14 109.5 . . ?
H3A_14 C3_14 H3C_14 109.5 . . ?
H3B_14 C3_14 H3C_14 109.5 . . ?
C2_14 C4_14 H4A_14 109.5 . . ?
C2_14 C4_14 H4B_14 109.5 . . ?
H4A_14 C4_14 H4B_14 109.5 . . ?
C2_14 C4_14 H4C_14 109.5 . . ?
H4A_14 C4_14 H4C_14 109.5 . . ?
H4B_14 C4_14 H4C_14 109.5 . . ?
C2_14 C5_14 H5A_14 109.5 . . ?
C2_14 C5_14 H5B_14 109.5 . . ?
H5A_14 C5_14 H5B_14 109.5 . . ?
C2_14 C5_14 H5C_14 109.5 . . ?
H5A_14 C5_14 H5C_14 109.5 . . ?
H5B_14 C5_14 H5C_14 109.5 . . ?
C86 C1_15 C104 117.1(6) . . ?
C86 C1_15 C2_15 121.4(7) . . ?
C104 C1_15 C2_15 121.4(7) . . ?
C3_15 C2_15 C4_15 109.8(7) . . ?
C3_15 C2_15 C1_15 112.7(6) . . ?
C4_15 C2_15 C1_15 109.5(6) . . ?
C3_15 C2_15 C5_15 112.2(7) . . ?
C4_15 C2_15 C5_15 103.5(7) . . ?
C1_15 C2_15 C5_15 108.7(6) . . ?
C2_15 C3_15 H3A_15 109.5 . . ?
C2_15 C3_15 H3B_15 109.5 . . ?
H3A_15 C3_15 H3B_15 109.5 . . ?
C2_15 C3_15 H3C_15 109.5 . . ?
H3A_15 C3_15 H3C_15 109.5 . . ?
H3B_15 C3_15 H3C_15 109.5 . . ?
C2_15 C4_15 H4A_15 109.5 . . ?
C2_15 C4_15 H4B_15 109.5 . . ?
H4A_15 C4_15 H4B_15 109.5 . . ?
C2_15 C4_15 H4C_15 109.5 . . ?
H4A_15 C4_15 H4C_15 109.5 . . ?
H4B_15 C4_15 H4C_15 109.5 . . ?
C2_15 C5_15 H5A_15 109.5 . . ?
C2_15 C5_15 H5B_15 109.5 . . ?
H5A_15 C5_15 H5B_15 109.5 . . ?
C2_15 C5_15 H5C_15 109.5 . . ?
H5A_15 C5_15 H5C_15 109.5 . . ?
H5B_15 C5_15 H5C_15 109.5 . . ?
C81 C1_16 C80 117.5(6) . . ?
C81 C1_16 C2_16 121.2(7) . . ?
C80 C1_16 C2_16 121.3(8) . . ?
C5_16 C2_16 C4_16 112.7(8) . . ?
C5_16 C2_16 C1_16 113.5(7) . . ?
C4_16 C2_16 C1_16 107.9(6) . . ?
C5_16 C2_16 C3_16 100.7(8) . . ?
C4_16 C2_16 C3_16 111.3(8) . . ?
C1_16 C2_16 C3_16 110.8(7) . . ?
C2_16 C3_16 H3A_16 109.5 . . ?
C2_16 C3_16 H3B_16 109.5 . . ?
H3A_16 C3_16 H3B_16 109.5 . . ?
C2_16 C3_16 H3C_16 109.5 . . ?
H3A_16 C3_16 H3C_16 109.5 . . ?
H3B_16 C3_16 H3C_16 109.5 . . ?
C2_16 C4_16 H4A_16 109.5 . . ?
C2_16 C4_16 H4B_16 109.5 . . ?
H4A_16 C4_16 H4B_16 109.5 . . ?
C2_16 C4_16 H4C_16 109.5 . . ?
H4A_16 C4_16 H4C_16 109.5 . . ?
H4B_16 C4_16 H4C_16 109.5 . . ?
C2_16 C5_16 H5A_16 109.5 . . ?
C2_16 C5_16 H5B_16 109.5 . . ?
H5A_16 C5_16 H5B_16 109.5 . . ?
C2_16 C5_16 H5C_16 109.5 . . ?
H5A_16 C5_16 H5C_16 109.5 . . ?
H5B_16 C5_16 H5C_16 109.5 . . ?
C67 C1_17 C66 117.7(9) . . ?
C67 C1_17 C2_17 118.9(11) . . ?
C66 C1_17 C2_17 123.2(11) . . ?
C5_17 C2_17 C3_17 111.0(11) . . ?
C5_17 C2_17 C1_17 115.9(10) . . ?
C3_17 C2_17 C1_17 110.7(10) . . ?
C5_17 C2_17 C4_17 103.3(11) . . ?
C3_17 C2_17 C4_17 109.3(10) . . ?
C1_17 C2_17 C4_17 106.2(9) . . ?
C2_17 C3_17 H3A_17 109.5 . . ?
C2_17 C3_17 H3B_17 109.5 . . ?
H3A_17 C3_17 H3B_17 109.5 . . ?
C2_17 C3_17 H3C_17 109.5 . . ?
H3A_17 C3_17 H3C_17 109.5 . . ?
H3B_17 C3_17 H3C_17 109.5 . . ?
C2_17 C4_17 H4A_17 109.5 . . ?
C2_17 C4_17 H4B_17 109.5 . . ?
H4A_17 C4_17 H4B_17 109.5 . . ?
C2_17 C4_17 H4C_17 109.5 . . ?
H4A_17 C4_17 H4C_17 109.5 . . ?
H4B_17 C4_17 H4C_17 109.5 . . ?
C2_17 C5_17 H5A_17 109.5 . . ?
C2_17 C5_17 H5B_17 109.5 . . ?
H5A_17 C5_17 H5B_17 109.5 . . ?
C2_17 C5_17 H5C_17 109.5 . . ?
H5A_17 C5_17 H5C_17 109.5 . . ?
H5B_17 C5_17 H5C_17 109.5 . . ?
C70 C1_18 C69 116.8(9) . . ?
C70 C1_18 C2_18 122.2(12) . . ?
C69 C1_18 C2_18 121.0(11) . . ?
C4_18 C2_18 C1_18 111.6(9) . . ?
C4_18 C2_18 C3_18 112.0(9) . . ?
C1_18 C2_18 C3_18 112.3(10) . . ?
C4_18 C2_18 C5_18 104.0(10) . . ?
C1_18 C2_18 C5_18 109.3(7) . . ?
C3_18 C2_18 C5_18 107.2(10) . . ?
C2_18 C3_18 H3A_18 109.5 . . ?
C2_18 C3_18 H3B_18 109.5 . . ?
H3A_18 C3_18 H3B_18 109.5 . . ?
C2_18 C3_18 H3C_18 109.5 . . ?
H3A_18 C3_18 H3C_18 109.5 . . ?
H3B_18 C3_18 H3C_18 109.5 . . ?
C2_18 C4_18 H4A_18 109.5 . . ?
C2_18 C4_18 H4B_18 109.5 . . ?
H4A_18 C4_18 H4B_18 109.5 . . ?
C2_18 C4_18 H4C_18 109.5 . . ?
H4A_18 C4_18 H4C_18 109.5 . . ?
H4B_18 C4_18 H4C_18 109.5 . . ?
C2_18 C5_18 H5A_18 109.5 . . ?
C2_18 C5_18 H5B_18 109.5 . . ?
H5A_18 C5_18 H5B_18 109.5 . . ?
C2_18 C5_18 H5C_18 109.5 . . ?
H5A_18 C5_18 H5C_18 109.5 . . ?
H5B_18 C5_18 H5C_18 109.5 . . ?
Cl1_19 C1_19 Cl2_19 109.4(7) . . ?
Cl1_19 C1_19 H1A_19 109.8 . . ?
Cl2_19 C1_19 H1A_19 109.8 . . ?
Cl1_19 C1_19 H1B_19 109.8 . . ?
Cl2_19 C1_19 H1B_19 109.8 . . ?
H1A_19 C1_19 H1B_19 108.2 . . ?

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
C1_3 C1 C3 C8 37.6(11) . . . . ?
O1 C1 C3 C8 157.3(7) . . . . ?
C83 C1 C3 C8 -101.4(7) . . . . ?
C1_3 C1 C3 C4 -152.6(7) . . . . ?
O1 C1 C3 C4 -33.0(6) . . . . ?
C83 C1 C3 C4 68.3(6) . . . . ?
C8 C3 C4 C5 -1.3(10) . . . . ?
C1 C3 C4 C5 -172.2(6) . . . . ?
C8 C3 C4 C2 171.6(6) . . . . ?
C1 C3 C4 C2 0.7(7) . . . . ?
O1 C2 C4 C5 -155.4(8) . . . . ?
C84 C2 C4 C5 100.6(9) . . . . ?
C1_2 C2 C4 C5 -34.0(12) . . . . ?
O1 C2 C4 C3 33.2(6) . . . . ?
C84 C2 C4 C3 -70.8(6) . . . . ?
C1_2 C2 C4 C3 154.6(6) . . . . ?
C3 C4 C5 C6 0.9(10) . . . . ?
C2 C4 C5 C6 -169.3(7) . . . . ?
C4 C5 C6 N2 175.4(6) . . . . ?
C4 C5 C6 C7 0.4(10) . . . . ?
N2 C6 C7 N1 3.7(10) . . . . ?
C5 C6 C7 N1 178.6(6) . . . . ?
N2 C6 C7 C8 -176.3(6) . . . . ?
C5 C6 C7 C8 -1.4(10) . . . . ?
C4 C3 C8 C7 0.3(10) . . . . ?
C1 C3 C8 C7 168.6(6) . . . . ?
N1 C7 C8 C3 -178.9(6) . . . . ?
C6 C7 C8 C3 1.1(10) . . . . ?
N1 C9 C10 N2 0.9(11) . . . . ?
C14 C9 C10 N2 -178.8(6) . . . . ?
N1 C9 C10 C11 -178.4(6) . . . . ?
C14 C9 C10 C11 1.9(10) . . . . ?
N2 C10 C11 N3 0.0(10) . . . . ?
C9 C10 C11 N3 179.3(6) . . . . ?
N2 C10 C11 C12 178.6(6) . . . . ?
C9 C10 C11 C12 -2.0(10) . . . . ?
N3 C11 C12 N4 1.8(11) . . . . ?
C10 C11 C12 N4 -176.8(6) . . . . ?
N3 C11 C12 C13 179.5(7) . . . . ?
C10 C11 C12 C13 0.9(10) . . . . ?
N4 C12 C13 N5 -4.3(10) . . . . ?
C11 C12 C13 N5 177.9(6) . . . . ?
N4 C12 C13 C14 178.1(7) . . . . ?
C11 C12 C13 C14 0.3(11) . . . . ?
N5 C13 C14 N6 -1.5(11) . . . . ?
C12 C13 C14 N6 176.1(7) . . . . ?
N5 C13 C14 C9 -178.0(7) . . . . ?
C12 C13 C14 C9 -0.5(11) . . . . ?
N1 C9 C14 N6 3.0(10) . . . . ?
C10 C9 C14 N6 -177.3(7) . . . . ?
N1 C9 C14 C13 179.6(7) . . . . ?
C10 C9 C14 C13 -0.6(11) . . . . ?
N5 C15 C16 C17 -179.7(7) . . . . ?
C20 C15 C16 C17 -2.7(11) . . . . ?
C15 C16 C17 C18 2.4(12) . . . . ?
C15 C16 C17 C22 171.6(8) . . . . ?
C16 C17 C18 C19 -2.5(12) . . . . ?
C22 C17 C18 C19 -174.4(7) . . . . ?
C16 C17 C18 C21 173.5(8) . . . . ?
C22 C17 C18 C21 1.6(8) . . . . ?
C17 C18 C19 C20 2.8(11) . . . . ?
C21 C18 C19 C20 -172.0(8) . . . . ?
C18 C19 C20 N6 179.4(6) . . . . ?
C18 C19 C20 C15 -3.3(11) . . . . ?
N5 C15 C20 N6 -2.7(11) . . . . ?
C16 C15 C20 N6 -179.5(7) . . . . ?
N5 C15 C20 C19 -179.9(7) . . . . ?
C16 C15 C20 C19 3.3(11) . . . . ?
C17 C18 C21 O3 32.6(8) . . . . ?
C19 C18 C21 O3 -152.0(8) . . . . ?
C17 C18 C21 C1_7 152.7(8) . . . . ?
C19 C18 C21 C1_7 -32.0(13) . . . . ?
C17 C18 C21 C72 -70.1(7) . . . . ?
C19 C18 C21 C72 105.2(9) . . . . ?
C16 C17 C22 O3 153.4(8) . . . . ?
C18 C17 C22 O3 -35.8(8) . . . . ?
C16 C17 C22 C1_12 35.4(14) . . . . ?
C18 C17 C22 C1_12 -153.9(8) . . . . ?
C16 C17 C22 C73 -101.0(10) . . . . ?
C18 C17 C22 C73 69.7(7) . . . . ?
N4 C23 C24 N3 3.2(11) . . . . ?
C28 C23 C24 N3 -178.5(7) . . . . ?
N4 C23 C24 C25 -176.6(7) . . . . ?
C28 C23 C24 C25 1.6(10) . . . . ?
N3 C24 C25 C26 177.2(7) . . . . ?
C23 C24 C25 C26 -2.9(11) . . . . ?
C24 C25 C26 C27 2.0(11) . . . . ?
C24 C25 C26 C102 171.4(7) . . . . ?
C25 C26 C27 C28 0.2(11) . . . . ?
C102 C26 C27 C28 -171.9(7) . . . . ?
C25 C26 C27 C30 174.4(7) . . . . ?
C102 C26 C27 C30 2.2(7) . . . . ?
C26 C27 C28 C23 -1.6(11) . . . . ?
C30 C27 C28 C23 -173.8(7) . . . . ?
N4 C23 C28 C27 178.9(7) . . . . ?
C24 C23 C28 C27 0.6(10) . . . . ?
C28 C27 C30 O2 -155.9(8) . . . . ?
C26 C27 C30 O2 31.0(6) . . . . ?
C28 C27 C30 C1_1 -36.2(12) . . . . ?
C26 C27 C30 C1_1 150.7(7) . . . . ?
C28 C27 C30 C99 101.9(8) . . . . ?
C26 C27 C30 C99 -71.3(6) . . . . ?
O4 C31 C33 C38 -155.1(7) . . . . ?
C74 C31 C33 C38 101.6(8) . . . . ?
C1_4 C31 C33 C38 -38.1(10) . . . . ?
O4 C31 C33 C34 34.3(6) . . . . ?
C74 C31 C33 C34 -69.1(5) . . . . ?
C1_4 C31 C33 C34 151.2(5) . . . . ?
C38 C33 C34 C35 1.9(9) . . . . ?
C31 C33 C34 C35 174.2(6) . . . . ?
C38 C33 C34 C32 -174.4(5) . . . . ?
C31 C33 C34 C32 -2.1(6) . . . . ?
O4 C32 C34 C35 151.8(7) . . . . ?
C1_5 C32 C34 C35 30.6(11) . . . . ?
C75 C32 C34 C35 -103.7(8) . . . . ?
O4 C32 C34 C33 -32.7(5) . . . . ?
C1_5 C32 C34 C33 -154.0(6) . . . . ?
C75 C32 C34 C33 71.7(6) . . . . ?
C33 C34 C35 C36 0.6(9) . . . . ?
C32 C34 C35 C36 175.4(6) . . . . ?
C34 C35 C36 N8 -179.4(6) . . . . ?
C34 C35 C36 C37 -2.6(8) . . . . ?
N8 C36 C37 C38 178.9(6) . . . . ?
C35 C36 C37 C38 2.2(9) . . . . ?
N8 C36 C37 N7 -1.6(9) . . . . ?
C35 C36 C37 N7 -178.3(5) . . . . ?
C34 C33 C38 C37 -2.2(9) . . . . ?
C31 C33 C38 C37 -171.8(7) . . . . ?
N7 C37 C38 C33 -179.3(5) . . . . ?
C36 C37 C38 C33 0.2(9) . . . . ?
N8 C39 C40 N9 -2.5(8) . . . . ?
C44 C39 C40 N9 177.1(5) . . . . ?
N8 C39 C40 C41 178.5(5) . . . . ?
C44 C39 C40 C41 -1.9(9) . . . . ?
N9 C40 C41 N10 3.1(9) . . . . ?
C39 C40 C41 N10 -177.9(6) . . . . ?
N9 C40 C41 C42 -177.7(6) . . . . ?
C39 C40 C41 C42 1.3(9) . . . . ?
N10 C41 C42 N11 -2.1(9) . . . . ?
C40 C41 C42 N11 178.6(5) . . . . ?
N10 C41 C42 C43 179.7(6) . . . . ?
C40 C41 C42 C43 0.4(9) . . . . ?
N11 C42 C43 N12 1.8(10) . . . . ?
C41 C42 C43 N12 179.9(6) . . . . ?
N11 C42 C43 C44 -179.6(6) . . . . ?
C41 C42 C43 C44 -1.6(9) . . . . ?
N8 C39 C44 N7 -0.8(9) . . . . ?
C40 C39 C44 N7 179.7(6) . . . . ?
N8 C39 C44 C43 -179.7(5) . . . . ?
C40 C39 C44 C43 0.8(9) . . . . ?
N12 C43 C44 N7 0.7(8) . . . . ?
C42 C43 C44 N7 -178.0(6) . . . . ?
N12 C43 C44 C39 179.6(5) . . . . ?
C42 C43 C44 C39 0.9(9) . . . . ?
N9 C45 C46 N10 1.5(9) . . . . ?
C50 C45 C46 N10 -179.8(6) . . . . ?
N9 C45 C46 C47 -176.3(6) . . . . ?
C50 C45 C46 C47 2.5(9) . . . . ?
N10 C46 C47 C48 179.3(6) . . . . ?
C45 C46 C47 C48 -3.0(10) . . . . ?
C46 C47 C48 C49 0.5(10) . . . . ?
C46 C47 C48 C51 170.2(7) . . . . ?
C47 C48 C49 C50 2.6(10) . . . . ?
C51 C48 C49 C50 -170.0(7) . . . . ?
C47 C48 C49 C52 172.9(6) . . . . ?
C51 C48 C49 C52 0.3(7) . . . . ?
C48 C49 C50 C45 -3.0(10) . . . . ?
C52 C49 C50 C45 -170.5(6) . . . . ?
N9 C45 C50 C49 179.3(6) . . . . ?
C46 C45 C50 C49 0.5(9) . . . . ?
C47 C48 C51 O5 155.5(8) . . . . ?
C49 C48 C51 O5 -33.7(6) . . . . ?
C47 C48 C51 C1_9 36.2(12) . . . . ?
C49 C48 C51 C1_9 -153.0(6) . . . . ?
C47 C48 C51 C87 -102.5(9) . . . . ?
C49 C48 C51 C87 68.4(5) . . . . ?
C50 C49 C52 O5 -157.3(7) . . . . ?
C48 C49 C52 O5 33.6(6) . . . . ?
C50 C49 C52 C1_6 -41.4(11) . . . . ?
C48 C49 C52 C1_6 149.5(6) . . . . ?
C50 C49 C52 C88 99.6(8) . . . . ?
C48 C49 C52 C88 -69.5(6) . . . . ?
C58 C53 C54 N12 -179.4(6) . . . . ?
C58 C53 C54 C55 -2.6(10) . . . . ?
N12 C54 C55 N11 -2.4(11) . . . . ?
C53 C54 C55 N11 -179.0(6) . . . . ?
N12 C54 C55 C56 179.2(6) . . . . ?
C53 C54 C55 C56 2.6(11) . . . . ?
N11 C55 C56 C57 -179.0(7) . . . . ?
C54 C55 C56 C57 -0.5(11) . . . . ?
C55 C56 C57 C58 -1.6(12) . . . . ?
C55 C56 C57 C60 -170.8(9) . . . . ?
C54 C53 C58 C57 0.7(11) . . . . ?
C54 C53 C58 C59 173.9(8) . . . . ?
C56 C57 C58 C53 1.5(13) . . . . ?
C60 C57 C58 C53 173.8(8) . . . . ?
C56 C57 C58 C59 -173.1(8) . . . . ?
C60 C57 C58 C59 -0.8(9) . . . . ?
C53 C58 C59 C1_11 34.4(14) . . . . ?
C57 C58 C59 C1_11 -151.5(9) . . . . ?
C53 C58 C59 O6 156.9(8) . . . . ?
C57 C58 C59 O6 -29.0(9) . . . . ?
C53 C58 C59 C103 -104.7(10) . . . . ?
C57 C58 C59 C103 69.4(8) . . . . ?
C56 C57 C60 O6 -155.7(10) . . . . ?
C58 C57 C60 O6 33.5(9) . . . . ?
C56 C57 C60 C61 97.3(12) . . . . ?
C58 C57 C60 C61 -73.5(10) . . . . ?
C56 C57 C60 C1_10 -28.3(18) . . . . ?
C58 C57 C60 C1_10 160.9(11) . . . . ?
O6 C60 C61 C103 -33.5(7) . . . . ?
C1_10 C60 C61 C103 -156.9(9) . . . . ?
C57 C60 C61 C103 74.8(9) . . . . ?
O6 C60 C61 C62 161.8(7) . . . . ?
C1_10 C60 C61 C62 38.4(13) . . . . ?
C57 C60 C61 C62 -89.8(10) . . . . ?
C103 C61 C62 C69 -169.3(6) . . . . ?
C60 C61 C62 C69 -6.8(11) . . . . ?
C103 C61 C62 C63 4.6(10) . . . . ?
C60 C61 C62 C63 167.1(7) . . . . ?
C69 C62 C63 C71 -5.2(9) . . . . ?
C61 C62 C63 C71 -179.3(6) . . . . ?
C69 C62 C63 C64 171.3(6) . . . . ?
C61 C62 C63 C64 -2.8(9) . . . . ?
C62 C63 C64 C68 -178.2(6) . . . . ?
C71 C63 C64 C68 -1.8(9) . . . . ?
C62 C63 C64 C65 -0.5(9) . . . . ?
C71 C63 C64 C65 175.9(6) . . . . ?
C68 C64 C65 C66 5.8(9) . . . . ?
C63 C64 C65 C66 -171.9(6) . . . . ?
C68 C64 C65 C103 179.9(5) . . . . ?
C63 C64 C65 C103 2.3(8) . . . . ?
C64 C65 C66 C1_17 -4.6(11) . . . . ?
C103 C65 C66 C1_17 -178.3(7) . . . . ?
C65 C64 C68 C67 -5.8(9) . . . . ?
C63 C64 C68 C67 172.0(6) . . . . ?
C65 C64 C68 C72 178.6(5) . . . . ?
C63 C64 C68 C72 -3.6(8) . . . . ?
C1_17 C67 C68 C64 4.6(10) . . . . ?
C1_17 C67 C68 C72 -179.9(7) . . . . ?
C63 C62 C69 C1_18 2.4(11) . . . . ?
C61 C62 C69 C1_18 176.2(7) . . . . ?
C1_18 C70 C71 C73 -178.8(7) . . . . ?
C1_18 C70 C71 C63 0.5(10) . . . . ?
C62 C63 C71 C73 -176.8(6) . . . . ?
C64 C63 C71 C73 6.7(9) . . . . ?
C62 C63 C71 C70 3.9(9) . . . . ?
C64 C63 C71 C70 -172.6(5) . . . . ?
C64 C68 C72 C73 3.9(9) . . . . ?
C67 C68 C72 C73 -171.6(6) . . . . ?
C64 C68 C72 C21 169.8(6) . . . . ?
C67 C68 C72 C21 -5.7(10) . . . . ?
O3 C21 C72 C73 -31.8(6) . . . . ?
C1_7 C21 C72 C73 -150.0(5) . . . . ?
C18 C21 C72 C73 70.1(6) . . . . ?
O3 C21 C72 C68 161.1(6) . . . . ?
C1_7 C21 C72 C68 43.0(9) . . . . ?
C18 C21 C72 C68 -97.0(8) . . . . ?
C70 C71 C73 C72 172.6(6) . . . . ?
C63 C71 C73 C72 -6.7(9) . . . . ?
C70 C71 C73 C22 8.6(10) . . . . ?
C63 C71 C73 C22 -170.7(6) . . . . ?
C68 C72 C73 C71 1.4(9) . . . . ?
C21 C72 C73 C71 -167.6(6) . . . . ?
C68 C72 C73 C22 169.2(5) . . . . ?
C21 C72 C73 C22 0.2(6) . . . . ?
O3 C22 C73 C71 -161.1(6) . . . . ?
C1_12 C22 C73 C71 -40.1(9) . . . . ?
C17 C22 C73 C71 96.4(7) . . . . ?
O3 C22 C73 C72 32.2(5) . . . . ?
C1_12 C22 C73 C72 153.2(6) . . . . ?
C17 C22 C73 C72 -70.2(6) . . . . ?
O4 C31 C74 C75 -31.8(5) . . . . ?
C1_4 C31 C74 C75 -150.3(5) . . . . ?
C33 C31 C74 C75 70.9(5) . . . . ?
O4 C31 C74 C79 161.7(5) . . . . ?
C1_4 C31 C74 C79 43.2(8) . . . . ?
C33 C31 C74 C79 -95.6(7) . . . . ?
C79 C74 C75 C76 1.4(8) . . . . ?
C31 C74 C75 C76 -166.8(5) . . . . ?
C79 C74 C75 C32 168.9(5) . . . . ?
C31 C74 C75 C32 0.7(5) . . . . ?
O4 C32 C75 C74 32.4(5) . . . . ?
C1_5 C32 C75 C74 151.2(5) . . . . ?
C34 C32 C75 C74 -72.2(5) . . . . ?
O4 C32 C75 C76 -161.2(5) . . . . ?
C1_5 C32 C75 C76 -42.4(8) . . . . ?
C34 C32 C75 C76 94.2(6) . . . . ?
C74 C75 C76 C104 173.8(5) . . . . ?
C32 C75 C76 C104 9.9(9) . . . . ?
C74 C75 C76 C77 -6.0(8) . . . . ?
C32 C75 C76 C77 -169.9(5) . . . . ?
C104 C76 C77 C85 1.5(7) . . . . ?
C75 C76 C77 C85 -178.7(5) . . . . ?
C104 C76 C77 C78 -173.5(5) . . . . ?
C75 C76 C77 C78 6.3(7) . . . . ?
C85 C77 C78 C79 -177.2(5) . . . . ?
C76 C77 C78 C79 -2.5(8) . . . . ?
C85 C77 C78 C82 -0.1(8) . . . . ?
C76 C77 C78 C82 174.5(5) . . . . ?
C77 C78 C79 C80 172.7(5) . . . . ?
C82 C78 C79 C80 -4.2(8) . . . . ?
C77 C78 C79 C74 -2.1(8) . . . . ?
C82 C78 C79 C74 -179.0(5) . . . . ?
C75 C74 C79 C78 2.8(8) . . . . ?
C31 C74 C79 C78 167.8(5) . . . . ?
C75 C74 C79 C80 -171.9(5) . . . . ?
C31 C74 C79 C80 -6.9(9) . . . . ?
C78 C79 C80 C1_16 4.2(10) . . . . ?
C74 C79 C80 C1_16 178.8(6) . . . . ?
C1_16 C81 C82 C83 179.7(7) . . . . ?
C1_16 C81 C82 C78 -1.6(9) . . . . ?
C79 C78 C82 C83 -178.4(5) . . . . ?
C77 C78 C82 C83 4.4(7) . . . . ?
C79 C78 C82 C81 2.9(8) . . . . ?
C77 C78 C82 C81 -174.3(5) . . . . ?
C81 C82 C83 C84 175.0(6) . . . . ?
C78 C82 C83 C84 -3.6(8) . . . . ?
C81 C82 C83 C1 7.8(10) . . . . ?
C78 C82 C83 C1 -170.8(5) . . . . ?
C1_3 C1 C83 C84 149.9(6) . . . . ?
O1 C1 C83 C84 29.9(5) . . . . ?
C3 C1 C83 C84 -69.4(5) . . . . ?
C1_3 C1 C83 C82 -41.1(9) . . . . ?
O1 C1 C83 C82 -161.1(6) . . . . ?
C3 C1 C83 C82 99.6(7) . . . . ?
C82 C83 C84 C85 -1.8(9) . . . . ?
C1 C83 C84 C85 168.0(5) . . . . ?
C82 C83 C84 C2 -169.6(5) . . . . ?
C1 C83 C84 C2 0.2(6) . . . . ?
O1 C2 C84 C83 -31.5(5) . . . . ?
C1_2 C2 C84 C83 -150.6(6) . . . . ?
C4 C2 C84 C83 71.4(6) . . . . ?
O1 C2 C84 C85 162.5(5) . . . . ?
C1_2 C2 C84 C85 43.3(9) . . . . ?
C4 C2 C84 C85 -94.6(7) . . . . ?
C76 C77 C85 C86 -2.6(7) . . . . ?
C78 C77 C85 C86 172.0(5) . . . . ?
C76 C77 C85 C84 -179.6(5) . . . . ?
C78 C77 C85 C84 -4.9(8) . . . . ?
C83 C84 C85 C86 -170.9(5) . . . . ?
C2 C84 C85 C86 -6.5(9) . . . . ?
C83 C84 C85 C77 5.9(7) . . . . ?
C2 C84 C85 C77 170.3(5) . . . . ?
C77 C85 C86 C1_15 2.1(8) . . . . ?
C84 C85 C86 C1_15 178.8(5) . . . . ?
O5 C51 C87 C88 32.1(6) . . . . ?
C1_9 C51 C87 C88 148.2(6) . . . . ?
C48 C51 C87 C88 -70.3(6) . . . . ?
O5 C51 C87 C95 -160.9(6) . . . . ?
C1_9 C51 C87 C95 -44.7(9) . . . . ?
C48 C51 C87 C95 96.8(7) . . . . ?
C95 C87 C88 C89 -2.1(9) . . . . ?
C51 C87 C88 C89 166.5(6) . . . . ?
C95 C87 C88 C52 -169.3(5) . . . . ?
C51 C87 C88 C52 -0.8(6) . . . . ?
O5 C52 C88 C87 -31.3(6) . . . . ?
C1_6 C52 C88 C87 -150.7(6) . . . . ?
C49 C52 C88 C87 70.7(6) . . . . ?
O5 C52 C88 C89 162.8(6) . . . . ?
C1_6 C52 C88 C89 43.4(10) . . . . ?
C49 C52 C88 C89 -95.1(7) . . . . ?
C87 C88 C89 C90 -173.2(6) . . . . ?
C52 C88 C89 C90 -9.6(11) . . . . ?
C87 C88 C89 C93 6.7(9) . . . . ?
C52 C88 C89 C93 170.4(6) . . . . ?
C88 C89 C90 C1_13 178.8(7) . . . . ?
C93 C89 C90 C1_13 -1.2(11) . . . . ?
C1_13 C91 C92 C93 -2.8(10) . . . . ?
C1_13 C91 C92 C100 -178.0(7) . . . . ?
C91 C92 C93 C94 -172.2(6) . . . . ?
C100 C92 C93 C94 3.2(9) . . . . ?
C91 C92 C93 C89 3.7(9) . . . . ?
C100 C92 C93 C89 179.1(5) . . . . ?
C88 C89 C93 C92 178.3(6) . . . . ?
C90 C89 C93 C92 -1.8(9) . . . . ?
C88 C89 C93 C94 -5.8(8) . . . . ?
C90 C89 C93 C94 174.1(6) . . . . ?
C92 C93 C94 C95 176.2(6) . . . . ?
C89 C93 C94 C95 0.4(8) . . . . ?
C92 C93 C94 C98 0.2(9) . . . . ?
C89 C93 C94 C98 -175.7(5) . . . . ?
C98 C94 C95 C96 4.2(9) . . . . ?
C93 C94 C95 C96 -171.8(5) . . . . ?
C98 C94 C95 C87 -179.7(5) . . . . ?
C93 C94 C95 C87 4.3(8) . . . . ?
C88 C87 C95 C94 -3.6(8) . . . . ?
C51 C87 C95 C94 -169.3(6) . . . . ?
C88 C87 C95 C96 172.5(6) . . . . ?
C51 C87 C95 C96 6.8(9) . . . . ?
C94 C95 C96 C1_14 -2.8(9) . . . . ?
C87 C95 C96 C1_14 -178.8(5) . . . . ?
C95 C94 C98 C99 179.5(6) . . . . ?
C93 C94 C98 C99 -4.4(8) . . . . ?
C95 C94 C98 C97 -2.9(8) . . . . ?
C93 C94 C98 C97 173.1(5) . . . . ?
C1_14 C97 C98 C99 177.7(6) . . . . ?
C1_14 C97 C98 C94 0.3(9) . . . . ?
C94 C98 C99 C100 5.3(9) . . . . ?
C97 C98 C99 C100 -172.1(6) . . . . ?
C94 C98 C99 C30 168.4(6) . . . . ?
C97 C98 C99 C30 -9.1(10) . . . . ?
O2 C30 C99 C98 163.5(6) . . . . ?
C1_1 C30 C99 C98 45.5(10) . . . . ?
C27 C30 C99 C98 -94.2(7) . . . . ?
O2 C30 C99 C100 -31.3(6) . . . . ?
C1_1 C30 C99 C100 -149.2(6) . . . . ?
C27 C30 C99 C100 71.1(6) . . . . ?
C98 C99 C100 C92 -1.8(9) . . . . ?
C30 C99 C100 C92 -168.9(5) . . . . ?
C98 C99 C100 C102 166.9(6) . . . . ?
C30 C99 C100 C102 -0.2(6) . . . . ?
C91 C92 C100 C99 172.7(6) . . . . ?
C93 C92 C100 C99 -2.5(9) . . . . ?
C91 C92 C100 C102 7.5(11) . . . . ?
C93 C92 C100 C102 -167.7(6) . . . . ?
C99 C100 C102 O2 31.9(6) . . . . ?
C92 C100 C102 O2 -161.4(6) . . . . ?
C99 C100 C102 C1_8 151.6(6) . . . . ?
C92 C100 C102 C1_8 -41.7(10) . . . . ?
C99 C100 C102 C26 -70.7(6) . . . . ?
C92 C100 C102 C26 95.9(7) . . . . ?
C25 C26 C102 O2 154.6(8) . . . . ?
C27 C26 C102 O2 -34.7(7) . . . . ?
C25 C26 C102 C1_8 37.1(12) . . . . ?
C27 C26 C102 C1_8 -152.3(6) . . . . ?
C25 C26 C102 C100 -100.9(9) . . . . ?
C27 C26 C102 C100 69.8(6) . . . . ?
C62 C61 C103 C65 -2.9(10) . . . . ?
C60 C61 C103 C65 -170.1(6) . . . . ?
C62 C61 C103 C59 167.2(6) . . . . ?
C60 C61 C103 C59 0.1(8) . . . . ?
C66 C65 C103 C61 173.4(7) . . . . ?
C64 C65 C103 C61 -0.5(9) . . . . ?
C66 C65 C103 C59 5.3(11) . . . . ?
C64 C65 C103 C59 -168.6(6) . . . . ?
C1_11 C59 C103 C61 149.2(7) . . . . ?
O6 C59 C103 C61 30.2(7) . . . . ?
C58 C59 C103 C61 -70.3(7) . . . . ?
C1_11 C59 C103 C65 -41.2(10) . . . . ?
O6 C59 C103 C65 -160.2(7) . . . . ?
C58 C59 C103 C65 99.3(8) . . . . ?
C75 C76 C104 C1_15 -179.4(6) . . . . ?
C77 C76 C104 C1_15 0.4(8) . . . . ?
C10 C9 N1 C7 0.6(10) . . . . ?
C14 C9 N1 C7 -179.6(6) . . . . ?
C8 C7 N1 C9 177.1(6) . . . . ?
C6 C7 N1 C9 -2.8(9) . . . . ?
C7 C6 N2 C10 -2.0(9) . . . . ?
C5 C6 N2 C10 -176.9(6) . . . . ?
C9 C10 N2 C6 -0.2(10) . . . . ?
C11 C10 N2 C6 179.1(6) . . . . ?
C12 C11 N3 C24 1.0(10) . . . . ?
C10 C11 N3 C24 179.7(6) . . . . ?
C25 C24 N3 C11 176.5(6) . . . . ?
C23 C24 N3 C11 -3.4(10) . . . . ?
C11 C12 N4 C23 -2.1(10) . . . . ?
C13 C12 N4 C23 -179.8(6) . . . . ?
C28 C23 N4 C12 -178.6(6) . . . . ?
C24 C23 N4 C12 -0.3(10) . . . . ?
C20 C15 N5 C13 1.6(11) . . . . ?
C16 C15 N5 C13 178.4(7) . . . . ?
C14 C13 N5 C15 0.4(10) . . . . ?
C12 C13 N5 C15 -177.2(6) . . . . ?
C13 C14 N6 C20 0.4(10) . . . . ?
C9 C14 N6 C20 177.0(6) . . . . ?
C19 C20 N6 C14 178.9(7) . . . . ?
C15 C20 N6 C14 1.6(10) . . . . ?
C39 C44 N7 C37 0.7(9) . . . . ?
C43 C44 N7 C37 179.6(5) . . . . ?
C38 C37 N7 C44 179.9(6) . . . . ?
C36 C37 N7 C44 0.4(8) . . . . ?
C37 C36 N8 C39 1.5(8) . . . . ?
C35 C36 N8 C39 178.1(5) . . . . ?
C44 C39 N8 C36 -0.3(8) . . . . ?
C40 C39 N8 C36 179.2(5) . . . . ?
C41 C40 N9 C45 -3.2(9) . . . . ?
C39 C40 N9 C45 177.8(5) . . . . ?
C46 C45 N9 C40 1.0(9) . . . . ?
C50 C45 N9 C40 -177.7(6) . . . . ?
C40 C41 N10 C46 -0.5(9) . . . . ?
C42 C41 N10 C46 -179.7(5) . . . . ?
C47 C46 N10 C41 176.1(6) . . . . ?
C45 C46 N10 C41 -1.7(9) . . . . ?
C43 C42 N11 C55 -2.0(9) . . . . ?
C41 C42 N11 C55 179.8(6) . . . . ?
C54 C55 N11 C42 2.3(10) . . . . ?
C56 C55 N11 C42 -179.2(6) . . . . ?
C42 C43 N12 C54 -1.6(9) . . . . ?
C44 C43 N12 C54 179.8(5) . . . . ?
C55 C54 N12 C43 1.9(9) . . . . ?
C53 C54 N12 C43 178.6(6) . . . . ?
C84 C2 O1 C1 49.7(5) . . . . ?
C1_2 C2 O1 C1 174.2(5) . . . . ?
C4 C2 O1 C1 -55.0(5) . . . . ?
C1_3 C1 O1 C2 -176.2(5) . . . . ?
C3 C1 O1 C2 54.1(5) . . . . ?
C83 C1 O1 C2 -48.8(5) . . . . ?
C1_8 C102 O2 C30 -179.6(5) . . . . ?
C100 C102 O2 C30 -51.4(5) . . . . ?
C26 C102 O2 C30 54.2(6) . . . . ?
C1_1 C30 O2 C102 176.7(5) . . . . ?
C27 C30 O2 C102 -53.0(5) . . . . ?
C99 C30 O2 C102 50.2(5) . . . . ?
C1_12 C22 O3 C21 -178.8(7) . . . . ?
C73 C22 O3 C21 -51.5(6) . . . . ?
C17 C22 O3 C21 55.8(7) . . . . ?
C1_7 C21 O3 C22 174.7(7) . . . . ?
C72 C21 O3 C22 50.2(6) . . . . ?
C18 C21 O3 C22 -55.1(7) . . . . ?
C1_5 C32 O4 C31 -176.0(5) . . . . ?
C34 C32 O4 C31 54.0(5) . . . . ?
C75 C32 O4 C31 -50.8(4) . . . . ?
C74 C31 O4 C32 51.3(5) . . . . ?
C1_4 C31 O4 C32 179.4(5) . . . . ?
C33 C31 O4 C32 -54.8(5) . . . . ?
C1_6 C52 O5 C51 -179.1(6) . . . . ?
C88 C52 O5 C51 50.1(6) . . . . ?
C49 C52 O5 C51 -54.4(6) . . . . ?
C1_9 C51 O5 C52 -174.2(6) . . . . ?
C87 C51 O5 C52 -50.0(6) . . . . ?
C48 C51 O5 C52 55.1(6) . . . . ?
C61 C60 O6 C59 52.6(6) . . . . ?
C1_10 C60 O6 C59 177.2(6) . . . . ?
C57 C60 O6 C59 -52.1(7) . . . . ?
C1_11 C59 O6 C60 -178.2(6) . . . . ?
C58 C59 O6 C60 48.8(7) . . . . ?
C103 C59 O6 C60 -49.5(6) . . . . ?
O2 C30 C1_1 C2_1 104.2(7) . . . . ?
C27 C30 C1_1 C2_1 -11.6(11) . . . . ?
C99 C30 C1_1 C2_1 -142.2(7) . . . . ?
O2 C30 C1_1 C6_1 -74.4(8) . . . . ?
C27 C30 C1_1 C6_1 169.8(7) . . . . ?
C99 C30 C1_1 C6_1 39.2(10) . . . . ?
C6_1 C1_1 C2_1 C3_1 3.0(9) . . . . ?
C30 C1_1 C2_1 C3_1 -175.7(7) . . . . ?
C1_1 C2_1 C3_1 C4_1 -3.0(9) . . . . ?
C2_1 C3_1 C4_1 C5_1 1.3(11) . . . . ?
C2_1 C3_1 C4_1 C7_1 -179.9(8) . . . . ?
C3_1 C4_1 C5_1 C6_1 0.2(13) . . . . ?
C7_1 C4_1 C5_1 C6_1 -178.6(9) . . . . ?
C4_1 C5_1 C6_1 C1_1 -0.1(14) . . . . ?
C2_1 C1_1 C6_1 C5_1 -1.4(11) . . . . ?
C30 C1_1 C6_1 C5_1 177.3(8) . . . . ?
C5_1 C4_1 C7_1 C8_1 -150.7(10) . . . . ?
C3_1 C4_1 C7_1 C8_1 30.6(14) . . . . ?
C5_1 C4_1 C7_1 C10_1 -7.0(14) . . . . ?
C3_1 C4_1 C7_1 C10_1 174.2(10) . . . . ?
C5_1 C4_1 C7_1 C9_1 99.6(11) . . . . ?
C3_1 C4_1 C7_1 C9_1 -79.1(12) . . . . ?
O1 C2 C1_2 C2_2 -63.9(8) . . . . ?
C84 C2 C1_2 C2_2 50.7(9) . . . . ?
C4 C2 C1_2 C2_2 179.3(6) . . . . ?
O1 C2 C1_2 C6_2 117.3(8) . . . . ?
C84 C2 C1_2 C6_2 -128.1(8) . . . . ?
C4 C2 C1_2 C6_2 0.5(12) . . . . ?
C6_2 C1_2 C2_2 C3_2 -1.1(9) . . . . ?
C2 C1_2 C2_2 C3_2 180.0(7) . . . . ?
C1_2 C2_2 C3_2 C4_2 -1.9(9) . . . . ?
C2_2 C3_2 C4_2 C5_2 5.9(12) . . . . ?
C2_2 C3_2 C4_2 C7_2 174.8(7) . . . . ?
C3_2 C4_2 C5_2 C6_2 -7.2(15) . . . . ?
C7_2 C4_2 C5_2 C6_2 -175.9(9) . . . . ?
C4_2 C5_2 C6_2 C1_2 4.5(15) . . . . ?
C2_2 C1_2 C6_2 C5_2 -0.2(12) . . . . ?
C2 C1_2 C6_2 C5_2 178.7(8) . . . . ?
C5_2 C4_2 C7_2 C10_2 -7.8(14) . . . . ?
C3_2 C4_2 C7_2 C10_2 -176.0(10) . . . . ?
C5_2 C4_2 C7_2 C9_2 122.1(11) . . . . ?
C3_2 C4_2 C7_2 C9_2 -46.1(13) . . . . ?
C5_2 C4_2 C7_2 C8_2 -126.2(11) . . . . ?
C3_2 C4_2 C7_2 C8_2 65.6(12) . . . . ?
O1 C1 C1_3 C2_3 73.6(8) . . . . ?
C3 C1 C1_3 C2_3 -172.9(6) . . . . ?
C83 C1 C1_3 C2_3 -41.1(10) . . . . ?
O1 C1 C1_3 C6_3 -106.9(8) . . . . ?
C3 C1 C1_3 C6_3 6.6(12) . . . . ?
C83 C1 C1_3 C6_3 138.4(7) . . . . ?
C6_3 C1_3 C2_3 C3_3 -5.5(9) . . . . ?
C1 C1_3 C2_3 C3_3 174.0(7) . . . . ?
C1_3 C2_3 C3_3 C4_3 1.0(9) . . . . ?
C2_3 C3_3 C4_3 C5_3 6.1(12) . . . . ?
C2_3 C3_3 C4_3 C7_3 -179.0(8) . . . . ?
C3_3 C4_3 C5_3 C6_3 -8.9(16) . . . . ?
C7_3 C4_3 C5_3 C6_3 176.0(10) . . . . ?
C4_3 C5_3 C6_3 C1_3 4.6(15) . . . . ?
C2_3 C1_3 C6_3 C5_3 2.7(12) . . . . ?
C1 C1_3 C6_3 C5_3 -176.8(8) . . . . ?
C5_3 C4_3 C7_3 C9_3 169.7(11) . . . . ?
C3_3 C4_3 C7_3 C9_3 -4.8(16) . . . . ?
C5_3 C4_3 C7_3 C10_3 32.0(15) . . . . ?
C3_3 C4_3 C7_3 C10_3 -142.6(11) . . . . ?
C5_3 C4_3 C7_3 C8_3 -71.8(13) . . . . ?
C3_3 C4_3 C7_3 C8_3 113.6(11) . . . . ?
O4 C31 C1_4 C2_4 104.0(6) . . . . ?
C74 C31 C1_4 C2_4 -141.2(5) . . . . ?
C33 C31 C1_4 C2_4 -8.7(8) . . . . ?
O4 C31 C1_4 C6_4 -78.1(7) . . . . ?
C74 C31 C1_4 C6_4 36.7(7) . . . . ?
C33 C31 C1_4 C6_4 169.2(5) . . . . ?
C6_4 C1_4 C2_4 C3_4 1.6(7) . . . . ?
C31 C1_4 C2_4 C3_4 179.6(5) . . . . ?
C1_4 C2_4 C3_4 C4_4 -1.0(7) . . . . ?
C2_4 C3_4 C4_4 C5_4 0.7(9) . . . . ?
C2_4 C3_4 C4_4 C7_4 -180.0(6) . . . . ?
C3_4 C4_4 C5_4 C6_4 -1.2(11) . . . . ?
C7_4 C4_4 C5_4 C6_4 179.4(7) . . . . ?
C4_4 C5_4 C6_4 C1_4 1.9(11) . . . . ?
C2_4 C1_4 C6_4 C5_4 -2.0(9) . . . . ?
C31 C1_4 C6_4 C5_4 179.8(6) . . . . ?
C5_4 C4_4 C7_4 C10_4 -49.9(10) . . . . ?
C3_4 C4_4 C7_4 C10_4 130.8(8) . . . . ?
C5_4 C4_4 C7_4 C8_4 -179.0(8) . . . . ?
C3_4 C4_4 C7_4 C8_4 1.7(11) . . . . ?
C5_4 C4_4 C7_4 C9_4 63.6(10) . . . . ?
C3_4 C4_4 C7_4 C9_4 -115.7(8) . . . . ?
O4 C32 C1_5 C2_5 -114.2(7) . . . . ?
C34 C32 C1_5 C2_5 3.6(10) . . . . ?
C75 C32 C1_5 C2_5 131.1(7) . . . . ?
O4 C32 C1_5 C6_5 65.4(8) . . . . ?
C34 C32 C1_5 C6_5 -176.9(6) . . . . ?
C75 C32 C1_5 C6_5 -49.4(8) . . . . ?
C6_5 C1_5 C2_5 C3_5 1.2(9) . . . . ?
C32 C1_5 C2_5 C3_5 -179.3(7) . . . . ?
C1_5 C2_5 C3_5 C4_5 0.0(8) . . . . ?
C2_5 C3_5 C4_5 C5_5 -3.7(11) . . . . ?
C2_5 C3_5 C4_5 C7_5 179.0(7) . . . . ?
C3_5 C4_5 C5_5 C6_5 6.4(13) . . . . ?
C7_5 C4_5 C5_5 C6_5 -176.2(8) . . . . ?
C4_5 C5_5 C6_5 C1_5 -5.4(13) . . . . ?
C2_5 C1_5 C6_5 C5_5 1.4(11) . . . . ?
C32 C1_5 C6_5 C5_5 -178.1(7) . . . . ?
C5_5 C4_5 C7_5 C8_5 -80.8(10) . . . . ?
C3_5 C4_5 C7_5 C8_5 96.5(10) . . . . ?
C5_5 C4_5 C7_5 C9_5 161.1(9) . . . . ?
C3_5 C4_5 C7_5 C9_5 -21.6(12) . . . . ?
C5_5 C4_5 C7_5 C10_5 33.0(12) . . . . ?
C3_5 C4_5 C7_5 C10_5 -149.7(9) . . . . ?
C5_6 C29 C1_6 C2_6 -1.1(13) . . . . ?
C5_6 C29 C1_6 C52 178.6(8) . . . . ?
O5 C52 C1_6 C29 -87.5(9) . . . . ?
C88 C52 C1_6 C29 28.7(11) . . . . ?
C49 C52 C1_6 C29 160.9(8) . . . . ?
O5 C52 C1_6 C2_6 92.1(9) . . . . ?
C88 C52 C1_6 C2_6 -151.6(8) . . . . ?
C49 C52 C1_6 C2_6 -19.4(11) . . . . ?
C29 C1_6 C2_6 C3_6 3.5(14) . . . . ?
C52 C1_6 C2_6 C3_6 -176.2(8) . . . . ?
C1_6 C2_6 C3_6 C4_6 -4.2(15) . . . . ?
C2_6 C3_6 C4_6 C5_6 2.5(15) . . . . ?
C2_6 C3_6 C4_6 C7_6 -178.5(9) . . . . ?
C3_6 C4_6 C5_6 C29 -0.3(16) . . . . ?
C7_6 C4_6 C5_6 C29 -179.3(9) . . . . ?
C1_6 C29 C5_6 C4_6 -0.4(15) . . . . ?
C5_6 C4_6 C7_6 C10_6 -45.6(14) . . . . ?
C3_6 C4_6 C7_6 C10_6 135.4(11) . . . . ?
C5_6 C4_6 C7_6 C8_6 -171.4(11) . . . . ?
C3_6 C4_6 C7_6 C8_6 9.6(15) . . . . ?
C5_6 C4_6 C7_6 C9_6 72.0(13) . . . . ?
C3_6 C4_6 C7_6 C9_6 -107.0(12) . . . . ?
O3 C21 C1_7 C2_7 -73.5(10) . . . . ?
C72 C21 C1_7 C2_7 39.8(9) . . . . ?
C18 C21 C1_7 C2_7 171.2(7) . . . . ?
O3 C21 C1_7 C6_7 108.1(9) . . . . ?
C72 C21 C1_7 C6_7 -138.6(8) . . . . ?
C18 C21 C1_7 C6_7 -7.2(13) . . . . ?
C6_7 C1_7 C2_7 C3_7 -0.1(10) . . . . ?
C21 C1_7 C2_7 C3_7 -178.6(7) . . . . ?
C1_7 C2_7 C3_7 C4_7 3.0(9) . . . . ?
C2_7 C3_7 C4_7 C5_7 -2.4(13) . . . . ?
C2_7 C3_7 C4_7 C7_7 -177.6(9) . . . . ?
C3_7 C4_7 C5_7 C6_7 -1.0(16) . . . . ?
C7_7 C4_7 C5_7 C6_7 174.6(10) . . . . ?
C4_7 C5_7 C6_7 C1_7 3.9(15) . . . . ?
C2_7 C1_7 C6_7 C5_7 -3.4(13) . . . . ?
C21 C1_7 C6_7 C5_7 175.2(8) . . . . ?
C3_7 C4_7 C7_7 C9_7 -57.3(15) . . . . ?
C5_7 C4_7 C7_7 C9_7 127.4(12) . . . . ?
C3_7 C4_7 C7_7 C10_7 160.7(12) . . . . ?
C5_7 C4_7 C7_7 C10_7 -14.6(16) . . . . ?
C3_7 C4_7 C7_7 C8_7 46.4(16) . . . . ?
C5_7 C4_7 C7_7 C8_7 -128.9(12) . . . . ?
O2 C102 C1_8 C2_8 77.3(8) . . . . ?
C100 C102 C1_8 C2_8 -39.2(9) . . . . ?
C26 C102 C1_8 C2_8 -169.8(6) . . . . ?
O2 C102 C1_8 C6_8 -99.8(8) . . . . ?
C100 C102 C1_8 C6_8 143.8(7) . . . . ?
C26 C102 C1_8 C6_8 13.1(11) . . . . ?
C6_8 C1_8 C2_8 C3_8 -0.4(9) . . . . ?
C102 C1_8 C2_8 C3_8 -177.7(6) . . . . ?
C1_8 C2_8 C3_8 C4_8 -1.8(8) . . . . ?
C2_8 C3_8 C4_8 C5_8 2.3(11) . . . . ?
C2_8 C3_8 C4_8 C7_8 179.9(6) . . . . ?
C3_8 C4_8 C5_8 C6_8 -0.9(12) . . . . ?
C7_8 C4_8 C5_8 C6_8 -178.5(8) . . . . ?
C2_8 C1_8 C6_8 C5_8 1.9(11) . . . . ?
C102 C1_8 C6_8 C5_8 179.1(7) . . . . ?
C4_8 C5_8 C6_8 C1_8 -1.2(13) . . . . ?
C5_8 C4_8 C7_8 C10_8 -5.0(13) . . . . ?
C3_8 C4_8 C7_8 C10_8 177.5(9) . . . . ?
C5_8 C4_8 C7_8 C8_8 -134.7(9) . . . . ?
C3_8 C4_8 C7_8 C8_8 47.8(11) . . . . ?
C5_8 C4_8 C7_8 C9_8 116.6(10) . . . . ?
C3_8 C4_8 C7_8 C9_8 -60.9(11) . . . . ?
O5 C51 C1_9 C2_9 63.8(8) . . . . ?
C87 C51 C1_9 C2_9 -47.8(8) . . . . ?
C48 C51 C1_9 C2_9 179.3(6) . . . . ?
O5 C51 C1_9 C6_9 -118.2(7) . . . . ?
C87 C51 C1_9 C6_9 130.2(7) . . . . ?
C48 C51 C1_9 C6_9 -2.7(10) . . . . ?
C6_9 C1_9 C2_9 C3_9 -4.2(8) . . . . ?
C51 C1_9 C2_9 C3_9 174.0(6) . . . . ?
C1_9 C2_9 C3_9 C4_9 0.0(9) . . . . ?
C2_9 C3_9 C4_9 C5_9 4.6(11) . . . . ?
C2_9 C3_9 C4_9 C7_9 179.7(7) . . . . ?
C3_9 C4_9 C5_9 C6_9 -5.0(13) . . . . ?
C7_9 C4_9 C5_9 C6_9 179.5(8) . . . . ?
C4_9 C5_9 C6_9 C1_9 1.0(13) . . . . ?
C2_9 C1_9 C6_9 C5_9 3.5(10) . . . . ?
C51 C1_9 C6_9 C5_9 -174.5(7) . . . . ?
C3_9 C4_9 C7_9 C9_9 -119.5(12) . . . . ?
C5_9 C4_9 C7_9 C9_9 55.5(13) . . . . ?
C3_9 C4_9 C7_9 C8_9 20.3(14) . . . . ?
C5_9 C4_9 C7_9 C8_9 -164.7(10) . . . . ?
C3_9 C4_9 C7_9 C10_9 132.7(11) . . . . ?
C5_9 C4_9 C7_9 C10_9 -52.3(13) . . . . ?
O6 C60 C1_10 C2_10 -73.0(14) . . . . ?
C61 C60 C1_10 C2_10 45.2(17) . . . . ?
C57 C60 C1_10 C2_10 163.4(11) . . . . ?
O6 C60 C1_10 C6_10 105.5(15) . . . . ?
C61 C60 C1_10 C6_10 -136.4(14) . . . . ?
C57 C60 C1_10 C6_10 -18(2) . . . . ?
C6_10 C1_10 C2_10 C3_10 1.1(14) . . . . ?
C60 C1_10 C2_10 C3_10 179.7(13) . . . . ?
C1_10 C2_10 C3_10 C4_10 1.2(12) . . . . ?
C2_10 C3_10 C4_10 C5_10 -6(2) . . . . ?
C2_10 C3_10 C4_10 C7_10 -179.7(12) . . . . ?
C3_10 C4_10 C5_10 C6_10 9(3) . . . . ?
C7_10 C4_10 C5_10 C6_10 -177.6(16) . . . . ?
C4_10 C5_10 C6_10 C1_10 -7(3) . . . . ?
C2_10 C1_10 C6_10 C5_10 2(2) . . . . ?
C60 C1_10 C6_10 C5_10 -177.0(16) . . . . ?
C5_10 C4_10 C7_10 C10_10 4(2) . . . . ?
C3_10 C4_10 C7_10 C10_10 177.0(17) . . . . ?
C5_10 C4_10 C7_10 C9_10 129.0(18) . . . . ?
C3_10 C4_10 C7_10 C9_10 -58(2) . . . . ?
C5_10 C4_10 C7_10 C8_10 -123.7(17) . . . . ?
C3_10 C4_10 C7_10 C8_10 50(2) . . . . ?
O6 C59 C1_11 C2_11 -105.8(8) . . . . ?
C58 C59 C1_11 C2_11 12.2(14) . . . . ?
C103 C59 C1_11 C2_11 141.5(8) . . . . ?
O6 C59 C1_11 C6_11 74.3(11) . . . . ?
C58 C59 C1_11 C6_11 -167.7(8) . . . . ?
C103 C59 C1_11 C6_11 -38.4(12) . . . . ?
C6_11 C1_11 C2_11 C3_11 0.3(10) . . . . ?
C59 C1_11 C2_11 C3_11 -179.6(9) . . . . ?
C1_11 C2_11 C3_11 C4_11 0.3(9) . . . . ?
C2_11 C3_11 C4_11 C5_11 -2.3(13) . . . . ?
C2_11 C3_11 C4_11 C7_11 179.7(8) . . . . ?
C3_11 C4_11 C5_11 C6_11 4.2(17) . . . . ?
C7_11 C4_11 C5_11 C6_11 -177.8(11) . . . . ?
C4_11 C5_11 C6_11 C1_11 -3.9(18) . . . . ?
C2_11 C1_11 C6_11 C5_11 1.4(14) . . . . ?
C59 C1_11 C6_11 C5_11 -178.7(10) . . . . ?
C5_11 C4_11 C7_11 C8_11 -57.4(15) . . . . ?
C3_11 C4_11 C7_11 C8_11 120.5(11) . . . . ?
C5_11 C4_11 C7_11 C10_11 54.6(14) . . . . ?
C3_11 C4_11 C7_11 C10_11 -127.6(11) . . . . ?
C5_11 C4_11 C7_11 C9_11 175.8(11) . . . . ?
C3_11 C4_11 C7_11 C9_11 -6.3(16) . . . . ?
O3 C22 C1_12 C2_12 78.5(10) . . . . ?
C73 C22 C1_12 C2_12 -39.0(10) . . . . ?
C17 C22 C1_12 C2_12 -169.3(7) . . . . ?
O3 C22 C1_12 C6_12 -102.7(10) . . . . ?
C73 C22 C1_12 C6_12 139.9(9) . . . . ?
C17 C22 C1_12 C6_12 9.6(13) . . . . ?
C6_12 C1_12 C2_12 C3_12 -0.7(10) . . . . ?
C22 C1_12 C2_12 C3_12 178.2(8) . . . . ?
C1_12 C2_12 C3_12 C4_12 0.5(10) . . . . ?
C2_12 C3_12 C4_12 C5_12 -1.5(13) . . . . ?
C2_12 C3_12 C4_12 C7_12 -177.7(8) . . . . ?
C3_12 C4_12 C5_12 C6_12 2.9(15) . . . . ?
C7_12 C4_12 C5_12 C6_12 179.2(10) . . . . ?
C4_12 C5_12 C6_12 C1_12 -3.4(16) . . . . ?
C2_12 C1_12 C6_12 C5_12 2.2(13) . . . . ?
C22 C1_12 C6_12 C5_12 -176.8(9) . . . . ?
C5_12 C4_12 C7_12 C8_12 -141.8(12) . . . . ?
C3_12 C4_12 C7_12 C8_12 34.3(15) . . . . ?
C5_12 C4_12 C7_12 C9_12 102.4(12) . . . . ?
C3_12 C4_12 C7_12 C9_12 -81.6(13) . . . . ?
C5_12 C4_12 C7_12 C10_12 -15.5(16) . . . . ?
C3_12 C4_12 C7_12 C10_12 160.5(11) . . . . ?
C89 C90 C1_13 C91 2.1(12) . . . . ?
C89 C90 C1_13 C2_13 -178.3(7) . . . . ?
C92 C91 C1_13 C90 0.0(12) . . . . ?
C92 C91 C1_13 C2_13 -179.6(7) . . . . ?
C90 C1_13 C2_13 C4_13 -141.6(10) . . . . ?
C91 C1_13 C2_13 C4_13 38.0(11) . . . . ?
C90 C1_13 C2_13 C5_13 101.4(11) . . . . ?
C91 C1_13 C2_13 C5_13 -79.0(11) . . . . ?
C90 C1_13 C2_13 C3_13 -22.4(13) . . . . ?
C91 C1_13 C2_13 C3_13 157.1(9) . . . . ?
C98 C97 C1_14 C96 1.1(9) . . . . ?
C98 C97 C1_14 C2_14 -176.9(6) . . . . ?
C95 C96 C1_14 C97 0.1(9) . . . . ?
C95 C96 C1_14 C2_14 178.1(6) . . . . ?
C97 C1_14 C2_14 C4_14 -142.3(8) . . . . ?
C96 C1_14 C2_14 C4_14 39.7(9) . . . . ?
C97 C1_14 C2_14 C5_14 90.7(8) . . . . ?
C96 C1_14 C2_14 C5_14 -87.2(8) . . . . ?
C97 C1_14 C2_14 C3_14 -26.6(9) . . . . ?
C96 C1_14 C2_14 C3_14 155.5(7) . . . . ?
C85 C86 C1_15 C104 -0.2(9) . . . . ?
C85 C86 C1_15 C2_15 -177.8(6) . . . . ?
C76 C104 C1_15 C86 -1.0(9) . . . . ?
C76 C104 C1_15 C2_15 176.5(5) . . . . ?
C86 C1_15 C2_15 C3_15 -26.8(9) . . . . ?
C104 C1_15 C2_15 C3_15 155.8(7) . . . . ?
C86 C1_15 C2_15 C4_15 -149.3(7) . . . . ?
C104 C1_15 C2_15 C4_15 33.3(9) . . . . ?
C86 C1_15 C2_15 C5_15 98.3(9) . . . . ?
C104 C1_15 C2_15 C5_15 -79.1(9) . . . . ?
C82 C81 C1_16 C80 1.6(11) . . . . ?
C82 C81 C1_16 C2_16 -176.9(6) . . . . ?
C79 C80 C1_16 C81 -2.8(10) . . . . ?
C79 C80 C1_16 C2_16 175.6(6) . . . . ?
C81 C1_16 C2_16 C5_16 155.2(8) . . . . ?
C80 C1_16 C2_16 C5_16 -23.2(11) . . . . ?
C81 C1_16 C2_16 C4_16 -79.2(10) . . . . ?
C80 C1_16 C2_16 C4_16 102.3(9) . . . . ?
C81 C1_16 C2_16 C3_16 42.8(10) . . . . ?
C80 C1_16 C2_16 C3_16 -135.7(8) . . . . ?
C68 C67 C1_17 C66 -3.3(12) . . . . ?
C68 C67 C1_17 C2_17 -179.5(8) . . . . ?
C65 C66 C1_17 C67 3.3(13) . . . . ?
C65 C66 C1_17 C2_17 179.3(9) . . . . ?
C67 C1_17 C2_17 C5_17 -37.3(15) . . . . ?
C66 C1_17 C2_17 C5_17 146.8(11) . . . . ?
C67 C1_17 C2_17 C3_17 -164.7(10) . . . . ?
C66 C1_17 C2_17 C3_17 19.3(15) . . . . ?
C67 C1_17 C2_17 C4_17 76.7(12) . . . . ?
C66 C1_17 C2_17 C4_17 -99.2(12) . . . . ?
C71 C70 C1_18 C69 -3.3(12) . . . . ?
C71 C70 C1_18 C2_18 176.9(7) . . . . ?
C62 C69 C1_18 C70 1.9(12) . . . . ?
C62 C69 C1_18 C2_18 -178.3(7) . . . . ?
C70 C1_18 C2_18 C4_18 18.5(13) . . . . ?
C69 C1_18 C2_18 C4_18 -161.3(9) . . . . ?
C70 C1_18 C2_18 C3_18 145.2(10) . . . . ?
C69 C1_18 C2_18 C3_18 -34.6(12) . . . . ?
C70 C1_18 C2_18 C5_18 -96.0(11) . . . . ?
C69 C1_18 C2_18 C5_18 84.2(12) . . . . ?

_refine_diff_density_max         0.849
_refine_diff_density_min         -0.458
_refine_diff_density_rms         0.103



