#------------------------------------------------------------------------------
#$Date: 2026-04-05 13:58:29 +0200 (Sun 05 de Apr de 2026) $
#$Revision: 305341 $
#$URL: svn://www.crystallography.net/cod/cif/7/25/17/7251702.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7251702
loop_
_publ_author_name
'Fang, Yicheng'
'Wei, Huiqi'
'Li, Caixia'
'Liu, Gen'
'Wang, Fan'
'Wu, Lamei'
'Huang, Zhengxi'
'Chen, Xi'
'Zhang, Zhan'
_publ_section_title
;
 Guest-induced diverse self-assemblies of an oligopyrrole
;
_journal_issue                   13
_journal_name_full               CrystEngComm
_journal_page_first              2023
_journal_page_last               2028
_journal_paper_doi               10.1039/D5CE01204J
_journal_volume                  28
_journal_year                    2026
_chemical_formula_sum            'C131 H180 Br F6 N18 O18 S2'
_chemical_formula_weight         2552.95
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2019/1
_audit_update_record
;
2024-10-25 deposited with the CCDC.	2026-02-27 downloaded from the CCDC.
;
_cell_angle_alpha                94.007(4)
_cell_angle_beta                 95.264(3)
_cell_angle_gamma                110.225(3)
_cell_formula_units_Z            2
_cell_length_a                   19.2799(14)
_cell_length_b                   21.1893(16)
_cell_length_c                   24.3397(17)
_cell_measurement_reflns_used    9669
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      41.97
_cell_measurement_theta_min      2.38
_cell_volume                     9235.9(12)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX3'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2019/1 (Sheldrick, 2019)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_reflns_av_R_equivalents  0.1031
_diffrn_reflns_av_unetI/netI     0.0748
_diffrn_reflns_Laue_measured_fraction_full 0.979
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            151081
_diffrn_reflns_point_group_measured_fraction_full 0.979
_diffrn_reflns_point_group_measured_fraction_max 0.979
_diffrn_reflns_theta_full        42.486
_diffrn_reflns_theta_max         42.486
_diffrn_reflns_theta_min         1.595
_exptl_absorpt_coefficient_mu    0.636
_exptl_absorpt_correction_T_max  0.7483
_exptl_absorpt_correction_T_min  0.6330
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS-2016/2 (Bruker,2016/2)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    0.918
_exptl_crystal_description       plate
_exptl_crystal_F_000             2714
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.050
_refine_diff_density_max         0.450
_refine_diff_density_min         -0.422
_refine_diff_density_rms         0.078
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1658
_refine_ls_number_reflns         19358
_refine_ls_number_restraints     131
_refine_ls_restrained_S_all      1.084
_refine_ls_R_factor_all          0.1080
_refine_ls_R_factor_gt           0.0791
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1766P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2442
_refine_ls_wR_factor_ref         0.2649
_reflns_Friedel_coverage         0.000
_reflns_number_gt                12500
_reflns_number_total             19358
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5ce01204j2.cif
_cod_data_source_block           240517j_0m
_cod_depositor_comments
'Adding full bibliography for 7251702--7251707.cif.'
_cod_database_code               7251702
_shelx_shelxl_version_number     2019/1
_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. 
;
_shelx_estimated_absorpt_t_min   0.928
_shelx_estimated_absorpt_t_max   0.969
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
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 1.0089(3) 0.7317(3) -0.0110(2) 0.0676(15) Uani 1 1 d . . . . .
H1 H 1.059676 0.735712 -0.009033 0.081 Uiso 1 1 calc R U . . .
C2 C 0.9620(3) 0.6931(2) 0.0246(2) 0.0601(14) Uani 1 1 d . . . . .
C3 C 0.8641(3) 0.7212(3) -0.0146(2) 0.0652(15) Uani 1 1 d . . . . .
C4 C 0.9088(3) 0.7593(2) -0.0505(2) 0.0632(15) Uani 1 1 d . . . . .
H4 H 0.889469 0.782480 -0.076342 0.076 Uiso 1 1 calc R U . . .
C5 C 1.0279(3) 0.8046(3) -0.0858(2) 0.0780(17) Uani 1 1 d . . . . .
H5A H 1.067897 0.842552 -0.063933 0.117 Uiso 1 1 calc R U . . .
H5B H 0.998253 0.822023 -0.111253 0.117 Uiso 1 1 calc R U . . .
H5C H 1.049614 0.776781 -0.107166 0.117 Uiso 1 1 calc R U . . .
C6 C 0.9869(3) 0.6572(3) 0.0648(2) 0.0672(15) Uani 1 1 d . . . . .
C7 C 1.0563(3) 0.6518(3) 0.0834(2) 0.0736(16) Uani 1 1 d . . . . .
C8 C 1.0426(4) 0.6056(3) 0.1246(2) 0.0781(17) Uani 1 1 d . . . . .
C9 C 0.9670(4) 0.5837(3) 0.1294(2) 0.0757(17) Uani 1 1 d . . . . .
C10 C 1.1311(3) 0.6864(3) 0.0652(3) 0.0846(19) Uani 1 1 d . . . . .
H10M H 1.124792 0.686166 0.024327 0.102 Uiso 1 1 calc R U . . .
H10N H 1.163271 0.659968 0.074293 0.102 Uiso 1 1 calc R U . . .
C11 C 1.1706(4) 0.7586(4) 0.0910(3) 0.116(2) Uani 1 1 d . . . . .
H11N H 1.219709 0.776730 0.078104 0.174 Uiso 1 1 calc R U . . .
H11O H 1.176728 0.759724 0.131483 0.174 Uiso 1 1 calc R U . . .
H11P H 1.141096 0.786180 0.080031 0.174 Uiso 1 1 calc R U . . .
C12 C 1.0991(4) 0.5852(3) 0.1578(3) 0.091(2) Uani 1 1 d . . . . .
H12P H 1.075479 0.537827 0.165685 0.110 Uiso 1 1 calc R U . . .
H12Q H 1.139909 0.587000 0.135316 0.110 Uiso 1 1 calc R U . . .
C13 C 1.1312(6) 0.6284(5) 0.2108(4) 0.172(4) Uani 1 1 d . . . . .
H13C H 1.149503 0.675982 0.203834 0.258 Uiso 1 1 calc R U . . .
H13D H 1.172617 0.616691 0.227865 0.258 Uiso 1 1 calc R U . . .
H13E H 1.092851 0.621010 0.235864 0.258 Uiso 1 1 calc R U . . .
C14 C 0.9215(3) 0.5321(3) 0.1601(3) 0.0811(18) Uani 1 1 d . . . . .
H14A H 0.890077 0.542642 0.184224 0.097 Uiso 0 1 calc R U P A 2
C15 C 0.8657(4) 0.5306(3) 0.1922(3) 0.107(2) Uani 1 1 d D U . B 1
C16 C 0.8344(4) 0.4645(4) 0.2085(3) 0.113(2) Uani 1 1 d D U . B 1
C17 C 0.8730(4) 0.4271(3) 0.1836(3) 0.093(2) Uani 1 1 d . . . . .
H17A H 0.842118 0.444215 0.203720 0.111 Uiso 0 1 calc R U P B 2
C18 C 0.8451(6) 0.5928(5) 0.2121(4) 0.157(3) Uani 1 1 d D U . B 1
H18A H 0.860912 0.627961 0.186441 0.188 Uiso 1 1 calc R U . B 1
H18B H 0.790421 0.578791 0.211566 0.188 Uiso 1 1 calc R U . B 1
C19 C 0.8816(9) 0.6210(7) 0.2684(6) 0.257(6) Uani 1 1 d D U . B 1
H19A H 0.935738 0.636113 0.268633 0.385 Uiso 1 1 calc R U . B 1
H19B H 0.865965 0.586120 0.293736 0.385 Uiso 1 1 calc R U . B 1
H19C H 0.867419 0.659435 0.280421 0.385 Uiso 1 1 calc R U . B 1
C20 C 0.7664(6) 0.4401(5) 0.2402(4) 0.168(4) Uani 1 1 d D . . B 1
H20A H 0.760299 0.479670 0.260511 0.201 Uiso 1 1 calc R U . B 1
H20B H 0.774819 0.410581 0.267821 0.201 Uiso 1 1 calc R U . B 1
C21 C 0.6900(8) 0.3984(7) 0.1984(6) 0.247(6) Uani 1 1 d D U . B 1
H21A H 0.679687 0.428448 0.172629 0.370 Uiso 1 1 calc R U . B 1
H21B H 0.648341 0.381757 0.220220 0.370 Uiso 1 1 calc R U . B 1
H21C H 0.696415 0.360007 0.177440 0.370 Uiso 1 1 calc R U . B 1
C22 C 0.8666(4) 0.3559(4) 0.1837(3) 0.092(2) Uani 1 1 d . . . . .
C23 C 0.8090(5) 0.2531(3) 0.2216(3) 0.119(3) Uani 1 1 d . . . . .
H23A H 0.858766 0.250226 0.231273 0.143 Uiso 1 1 calc R U . . .
H23B H 0.785237 0.223831 0.186566 0.143 Uiso 1 1 calc R U . . .
C24 C 0.7606(5) 0.2314(5) 0.2684(4) 0.160(4) Uani 1 1 d . . . . .
H24A H 0.712398 0.236470 0.258847 0.239 Uiso 1 1 calc R U . . .
H24B H 0.785717 0.259975 0.303005 0.239 Uiso 1 1 calc R U . . .
H24C H 0.752646 0.184041 0.273323 0.239 Uiso 1 1 calc R U . . .
C25 C 0.7870(3) 0.7195(3) -0.0149(2) 0.0634(15) Uani 1 1 d . . . . .
C26 C 0.7340(3) 0.6928(3) 0.0192(2) 0.0701(16) Uani 1 1 d . . . . .
C27 C 0.6718(3) 0.7120(3) 0.0029(3) 0.0780(17) Uani 1 1 d . . . . .
C28 C 0.6912(3) 0.7513(3) -0.0402(2) 0.0706(16) Uani 1 1 d . . . . .
C29 C 0.7391(4) 0.6517(3) 0.0677(3) 0.096(2) Uani 1 1 d . . . . .
H29A H 0.789818 0.671605 0.088312 0.116 Uiso 1 1 calc R U . . .
H29B H 0.703434 0.655505 0.093306 0.116 Uiso 1 1 calc R U . . .
C30 C 0.7235(5) 0.5794(4) 0.0506(3) 0.129(3) Uani 1 1 d . . . . .
H30A H 0.676188 0.560583 0.026235 0.194 Uiso 1 1 calc R U . . .
H30B H 0.720261 0.555023 0.083618 0.194 Uiso 1 1 calc R U . . .
H30C H 0.763705 0.574689 0.030770 0.194 Uiso 1 1 calc R U . . .
C31 C 0.5993(4) 0.6938(4) 0.0267(3) 0.093(2) Uani 1 1 d . . . . .
H31A H 0.580124 0.731414 0.024172 0.111 Uiso 1 1 calc R U . . .
H31B H 0.607689 0.687870 0.066427 0.111 Uiso 1 1 calc R U . . .
C32 C 0.5420(5) 0.6301(5) -0.0031(4) 0.167(4) Uani 1 1 d . . . . .
H32A H 0.538723 0.633276 -0.043179 0.250 Uiso 1 1 calc R U . . .
H32B H 0.493478 0.623951 0.009434 0.250 Uiso 1 1 calc R U . . .
H32C H 0.556527 0.591355 0.004940 0.250 Uiso 1 1 calc R U . . .
C33 C 0.6494(3) 0.7879(3) -0.0703(3) 0.0706(16) Uani 1 1 d . . . . .
C34 C 0.6256(3) 0.7853(3) -0.1253(3) 0.0772(17) Uani 1 1 d . . . . .
C35 C 0.5898(3) 0.8321(3) -0.1315(3) 0.0783(17) Uani 1 1 d . . . . .
C36 C 0.5926(3) 0.8630(3) -0.0791(3) 0.0713(16) Uani 1 1 d . . . . .
C37 C 0.6334(4) 0.7375(4) -0.1707(3) 0.106(2) Uani 1 1 d . . . . .
H37A H 0.624953 0.754079 -0.206856 0.127 Uiso 1 1 calc R U . . .
H37B H 0.685180 0.737996 -0.166183 0.127 Uiso 1 1 calc R U . . .
C38 C 0.5810(5) 0.6661(5) -0.1719(4) 0.150(3) Uani 1 1 d . . . . .
H38A H 0.579484 0.640867 -0.207556 0.225 Uiso 1 1 calc R U . . .
H38B H 0.531026 0.666047 -0.167221 0.225 Uiso 1 1 calc R U . . .
H38C H 0.598199 0.644785 -0.141699 0.225 Uiso 1 1 calc R U . . .
C39 C 0.5526(4) 0.8441(4) -0.1860(3) 0.105(2) Uani 1 1 d . . . . .
H39A H 0.559857 0.892737 -0.185399 0.127 Uiso 1 1 calc R U . . .
H39B H 0.576804 0.831926 -0.217182 0.127 Uiso 1 1 calc R U . . .
C40 C 0.4701(5) 0.8029(4) -0.1955(3) 0.138(3) Uani 1 1 d . . . . .
H40A H 0.448063 0.812637 -0.230292 0.208 Uiso 1 1 calc R U . . .
H40B H 0.445991 0.814667 -0.164629 0.208 Uiso 1 1 calc R U . . .
H40C H 0.462773 0.754585 -0.197654 0.208 Uiso 1 1 calc R U . . .
C41 C 0.5613(3) 0.9110(3) -0.0556(4) 0.0741(18) Uani 1 1 d . . . . .
C42 C 0.4819(3) 0.9732(3) -0.0764(3) 0.0759(17) Uani 1 1 d . . . . .
H42A H 0.516161 1.016582 -0.056197 0.091 Uiso 1 1 calc R U . . .
H42B H 0.446809 0.948929 -0.051205 0.091 Uiso 1 1 calc R U . . .
C43 C 0.4403(3) 0.9858(3) -0.1271(3) 0.096(2) Uani 1 1 d . . . . .
H43A H 0.475826 1.012574 -0.150350 0.144 Uiso 1 1 calc R U . . .
H43B H 0.408404 1.010482 -0.115879 0.144 Uiso 1 1 calc R U . . .
H43C H 0.409434 0.942395 -0.148090 0.144 Uiso 1 1 calc R U . . .
N1 N 0.9798(3) 0.7631(2) -0.04825(18) 0.0668(12) Uani 1 1 d . . . . .
N2 N 0.8907(2) 0.6875(2) 0.02086(18) 0.0664(12) Uani 1 1 d . . . . .
H2 H 0.860896 0.661295 0.041962 0.080 Uiso 1 1 calc R U . . .
N3 N 0.9360(3) 0.6175(2) 0.09387(19) 0.0757(13) Uani 1 1 d . . . . .
H3 H 0.888796 0.613528 0.090593 0.091 Uiso 1 1 calc R U . . .
N4 N 0.9236(3) 0.4677(2) 0.15447(19) 0.0800(14) Uani 1 1 d . . . . .
H4A H 0.953456 0.454825 0.134817 0.096 Uiso 1 1 calc R U . . .
N5 N 0.7598(2) 0.7549(2) -0.05117(18) 0.0684(13) Uani 1 1 d . . . . .
H5 H 0.783393 0.776498 -0.077391 0.082 Uiso 1 1 calc R U . . .
N6 N 0.6294(2) 0.8356(2) -0.0425(2) 0.0734(13) Uani 1 1 d . . . . .
H6 H 0.638709 0.847092 -0.006367 0.088 Uiso 1 1 calc R U . . .
O1 O 0.9019(3) 0.3307(2) 0.15818(19) 0.0923(13) Uani 1 1 d . . . . .
O2 O 0.8154(3) 0.3228(2) 0.2159(2) 0.1146(16) Uani 1 1 d . . . . .
O3 O 0.5661(2) 0.9288(2) -0.0066(2) 0.0784(12) Uani 1 1 d . . . . .
O4 O 0.5240(2) 0.9321(2) -0.09595(17) 0.0827(12) Uani 1 1 d . . . . .
C87 C 0.9361(3) 1.0615(3) -0.6600(2) 0.0651(15) Uani 1 1 d . . . . .
C88 C 0.9549(3) 1.0165(3) -0.6935(3) 0.0723(16) Uani 1 1 d . . . . .
H88 H 0.938111 0.969883 -0.688187 0.087 Uiso 1 1 calc R U . . .
C89 C 1.0005(3) 1.1489(3) -0.7083(2) 0.0664(15) Uani 1 1 d . . . . .
C90 C 1.0208(3) 1.1045(3) -0.7421(2) 0.0660(15) Uani 1 1 d . . . . .
H90 H 1.050812 1.120458 -0.770641 0.079 Uiso 1 1 calc R U . . .
C91 C 1.0161(3) 0.9920(3) -0.7714(2) 0.0759(17) Uani 1 1 d . . . . .
H91A H 1.038235 0.965115 -0.749479 0.114 Uiso 1 1 calc R U . . .
H91B H 1.051743 1.017197 -0.795383 0.114 Uiso 1 1 calc R U . . .
H91C H 0.970680 0.961913 -0.794345 0.114 Uiso 1 1 calc R U . . .
C92 C 0.8921(3) 1.0423(3) -0.6148(3) 0.0698(16) Uani 1 1 d . . . . .
C93 C 0.8486(3) 0.9823(4) -0.5980(3) 0.0817(18) Uani 1 1 d . . . . .
C94 C 0.8229(4) 0.9960(4) -0.5476(3) 0.0869(19) Uani 1 1 d . . . . .
C95 C 0.8515(3) 1.0645(4) -0.5338(3) 0.0781(18) Uani 1 1 d . . . . .
C96 C 0.8286(4) 0.9123(4) -0.6280(3) 0.111(2) Uani 1 1 d . . . . .
H96A H 0.805667 0.878030 -0.603015 0.133 Uiso 1 1 calc R U . . .
H96B H 0.874448 0.905656 -0.637997 0.133 Uiso 1 1 calc R U . . .
C97 C 0.7747(5) 0.9021(4) -0.6802(4) 0.135(3) Uani 1 1 d . . . . .
H97A H 0.796845 0.936711 -0.704490 0.203 Uiso 1 1 calc R U . . .
H97B H 0.728167 0.905895 -0.670124 0.203 Uiso 1 1 calc R U . . .
H97C H 0.764444 0.857126 -0.699632 0.203 Uiso 1 1 calc R U . . .
C98 C 0.7702(4) 0.9449(4) -0.5156(3) 0.107(2) Uani 1 1 d . . . . .
H98A H 0.780790 0.902361 -0.518394 0.128 Uiso 1 1 calc R U . . .
H98B H 0.778862 0.962791 -0.475927 0.128 Uiso 1 1 calc R U . . .
C99 C 0.6900(5) 0.9301(5) -0.5375(4) 0.161(4) Uani 1 1 d . . . . .
H99A H 0.681545 0.913547 -0.577063 0.241 Uiso 1 1 calc R U . . .
H99B H 0.678442 0.971521 -0.532593 0.241 Uiso 1 1 calc R U . . .
H99C H 0.657743 0.895523 -0.517169 0.241 Uiso 1 1 calc R U . . .
C100 C 0.8518(3) 1.1059(4) -0.4845(3) 0.0818(18) Uani 1 1 d . . . . .
C101 C 0.8367(4) 1.1648(4) -0.4749(3) 0.113(3) Uani 1 1 d D . . . .
C102 C 0.8509(5) 1.1858(4) -0.4177(3) 0.121(3) Uani 1 1 d D . . . .
C103 C 0.8747(4) 1.1393(4) -0.3935(3) 0.094(2) Uani 1 1 d . . . . .
C104 C 0.8092(5) 1.2007(5) -0.5204(4) 0.151(3) Uani 1 1 d D U . . .
H10A H 0.827690 1.250132 -0.509390 0.181 Uiso 1 1 calc R U . . .
H10B H 0.827760 1.192306 -0.555726 0.181 Uiso 1 1 calc R U . . .
C105 C 0.7246(8) 1.1726(8) -0.5274(6) 0.270(7) Uani 1 1 d D U . . .
H10C H 0.706451 1.133955 -0.556163 0.405 Uiso 1 1 calc R U . . .
H10D H 0.705581 1.207766 -0.538226 0.405 Uiso 1 1 calc R U . . .
H10E H 0.707271 1.157804 -0.492177 0.405 Uiso 1 1 calc R U . . .
C106 C 0.8386(6) 1.2460(5) -0.3883(4) 0.155(3) Uani 1 1 d D U . . .
H10F H 0.801301 1.258745 -0.411058 0.186 Uiso 1 1 calc R U . . .
H10G H 0.820741 1.235139 -0.351983 0.186 Uiso 1 1 calc R U . . .
C107 C 0.9134(9) 1.3028(7) -0.3803(6) 0.269(7) Uani 1 1 d D U . . .
H10H H 0.933138 1.308913 -0.416023 0.404 Uiso 1 1 calc R U . . .
H10I H 0.947968 1.291537 -0.354088 0.404 Uiso 1 1 calc R U . . .
H10J H 0.907628 1.344680 -0.365598 0.404 Uiso 1 1 calc R U . . .
C108 C 0.8986(5) 1.1324(4) -0.3370(4) 0.107(2) Uani 1 1 d . . . . .
C109 C 0.8988(9) 1.1724(8) -0.2406(5) 0.107(6) Uani 0.532(18) 1 d D U P C 1
H10K H 0.890790 1.125045 -0.233554 0.128 Uiso 0.532(18) 1 calc R U P C 1
H10L H 0.863414 1.188550 -0.222214 0.128 Uiso 0.532(18) 1 calc R U P C 1
C110 C 0.9787(9) 1.2186(11) -0.2246(8) 0.158(8) Uani 0.532(18) 1 d D U P C 1
H11A H 1.011576 1.199965 -0.243081 0.237 Uiso 0.532(18) 1 calc R U P C 1
H11B H 0.991303 1.222430 -0.184319 0.237 Uiso 0.532(18) 1 calc R U P C 1
H11C H 0.985050 1.263478 -0.236159 0.237 Uiso 0.532(18) 1 calc R U P C 1
C111 C 1.0225(3) 1.2199(3) -0.7179(2) 0.0677(15) Uani 1 1 d . . . . .
C112 C 1.0007(3) 1.2715(3) -0.6949(2) 0.0791(17) Uani 1 1 d . . . . .
C113 C 1.0281(3) 1.3271(3) -0.7256(3) 0.0756(17) Uani 1 1 d D . . . .
C114 C 1.0641(3) 1.3082(3) -0.7665(3) 0.0735(16) Uani 1 1 d . . . . .
C115 C 0.9552(4) 1.2683(3) -0.6469(3) 0.093(2) Uani 1 1 d . . . . .
H11D H 0.913979 1.223944 -0.651363 0.111 Uiso 1 1 calc R U . . .
H11E H 0.932914 1.303865 -0.648320 0.111 Uiso 1 1 calc R U . . .
C116 C 1.0004(5) 1.2775(4) -0.5904(3) 0.132(3) Uani 1 1 d . . . . .
H11F H 1.020035 1.240719 -0.587768 0.198 Uiso 1 1 calc R U . . .
H11G H 0.968466 1.276717 -0.561225 0.198 Uiso 1 1 calc R U . . .
H11H H 1.041893 1.320964 -0.585906 0.198 Uiso 1 1 calc R U . . .
C117 C 1.0194(4) 1.3945(3) -0.7168(3) 0.098(2) Uani 1 1 d D . . . .
H11I H 0.973157 1.389018 -0.699893 0.117 Uiso 1 1 calc R U . . .
H11J H 1.014725 1.411966 -0.753094 0.117 Uiso 1 1 calc R U . . .
C118 C 1.0847(6) 1.4449(5) -0.6797(5) 0.191(4) Uani 1 1 d D U . . .
H11K H 1.124880 1.465793 -0.701851 0.286 Uiso 1 1 calc R U . . .
H11L H 1.102445 1.421769 -0.651133 0.286 Uiso 1 1 calc R U . . .
H11M H 1.069243 1.479998 -0.661888 0.286 Uiso 1 1 calc R U . . .
C119 C 1.0999(3) 1.3461(3) -0.8108(2) 0.0715(16) Uani 1 1 d . . . . .
C120 C 1.1720(4) 1.3653(3) -0.8231(2) 0.0748(17) Uani 1 1 d . . . . .
C121 C 1.1758(3) 1.4025(3) -0.8696(2) 0.0713(16) Uani 1 1 d . . . . .
C122 C 1.1061(3) 1.4049(3) -0.8836(2) 0.0726(16) Uani 1 1 d . . . . .
C123 C 1.2350(3) 1.3520(3) -0.7906(3) 0.0840(18) Uani 1 1 d . . . . .
H12A H 1.218948 1.303342 -0.785269 0.101 Uiso 1 1 calc R U . . .
H12B H 1.277882 1.362436 -0.812288 0.101 Uiso 1 1 calc R U . . .
C124 C 1.2592(5) 1.3924(4) -0.7359(4) 0.143(3) Uani 1 1 d . . . . .
H12C H 1.271677 1.440435 -0.740724 0.215 Uiso 1 1 calc R U . . .
H12D H 1.303058 1.385159 -0.718066 0.215 Uiso 1 1 calc R U . . .
H12E H 1.218758 1.378427 -0.712642 0.215 Uiso 1 1 calc R U . . .
C125 C 1.2455(3) 1.4367(3) -0.8951(3) 0.0858(18) Uani 1 1 d . . . . .
H12F H 1.279920 1.411783 -0.888743 0.103 Uiso 1 1 calc R U . . .
H12G H 1.232451 1.434330 -0.935656 0.103 Uiso 1 1 calc R U . . .
C126 C 1.2844(5) 1.5086(4) -0.8725(4) 0.134(3) Uani 1 1 d . . . . .
H12H H 1.328942 1.528027 -0.891010 0.201 Uiso 1 1 calc R U . . .
H12I H 1.299060 1.511439 -0.832541 0.201 Uiso 1 1 calc R U . . .
H12J H 1.251019 1.533955 -0.879154 0.201 Uiso 1 1 calc R U . . .
C127 C 1.0758(4) 1.4376(3) -0.9244(2) 0.0723(16) Uani 1 1 d . . . . .
C128 C 1.1000(3) 1.5116(3) -0.9949(2) 0.0773(17) Uani 1 1 d . . . . .
H12K H 1.079239 1.541812 -0.974857 0.093 Uiso 1 1 calc R U . . .
H12L H 1.061399 1.481983 -1.024468 0.093 Uiso 1 1 calc R U . . .
C129 C 1.1688(4) 1.5522(3) -1.0193(3) 0.094(2) Uani 1 1 d . . . . .
H12M H 1.155406 1.578768 -1.046976 0.142 Uiso 1 1 calc R U . . .
H12N H 1.190252 1.521453 -1.036971 0.142 Uiso 1 1 calc R U . . .
H12O H 1.205361 1.582681 -0.989687 0.142 Uiso 1 1 calc R U . . .
N13 N 0.9978(2) 1.0395(2) -0.73414(18) 0.0662(12) Uani 1 1 d . . . . .
N14 N 0.9602(2) 1.1268(2) -0.66668(17) 0.0629(12) Uani 1 1 d . . . . .
H14 H 0.949824 1.155534 -0.643968 0.076 Uiso 1 1 calc R U . . .
N15 N 0.8920(3) 1.0919(3) -0.5754(2) 0.0754(13) Uani 1 1 d . . . . .
H15 H 0.914794 1.135566 -0.576680 0.090 Uiso 1 1 calc R U . . .
N16 N 0.8750(3) 1.0916(3) -0.4344(2) 0.0870(15) Uani 1 1 d . . . . .
H16 H 0.888304 1.056561 -0.428826 0.104 Uiso 1 1 calc R U . . .
N17 N 1.0610(2) 1.2435(2) -0.76137(18) 0.0659(12) Uani 1 1 d . . . . .
H17 H 1.080673 1.220606 -0.782614 0.079 Uiso 1 1 calc R U . . .
N18 N 1.0598(3) 1.3694(2) -0.84777(19) 0.0711(13) Uani 1 1 d . . . . .
H18 H 1.012031 1.362921 -0.848632 0.085 Uiso 1 1 calc R U . . .
O9 O 0.9203(3) 1.0879(2) -0.32445(17) 0.1072(15) Uani 1 1 d . . . . .
O10 O 0.8960(4) 1.1811(3) -0.3002(2) 0.134(2) Uani 1 1 d D . . . .
O11 O 1.0111(3) 1.43557(18) -0.92883(16) 0.0803(11) Uani 1 1 d . . . . .
O12 O 1.1248(2) 1.47128(18) -0.95690(16) 0.0784(11) Uani 1 1 d . . . . .
C44 C 0.7440(3) 1.0289(3) -0.0252(2) 0.0703(16) Uani 1 1 d . . . . .
H44 H 0.745185 1.039216 0.013585 0.084 Uiso 1 1 calc R U . . .
C45 C 0.7085(3) 1.0569(3) -0.0630(3) 0.0658(15) Uani 1 1 d . . . . .
C46 C 0.7400(3) 1.0012(3) -0.1364(2) 0.0647(15) Uani 1 1 d . . . . .
C47 C 0.7760(3) 0.9727(3) -0.0980(3) 0.0709(16) Uani 1 1 d . . . . .
H47 H 0.800019 0.943118 -0.110658 0.085 Uiso 1 1 calc R U . . .
C48 C 0.8167(3) 0.9568(3) -0.0049(2) 0.0759(17) Uani 1 1 d . . . . .
H48A H 0.866100 0.990041 0.008740 0.114 Uiso 1 1 calc R U . . .
H48B H 0.822064 0.916841 -0.024228 0.114 Uiso 1 1 calc R U . . .
H48C H 0.788382 0.943401 0.026425 0.114 Uiso 1 1 calc R U . . .
C49 C 0.6710(3) 1.1036(3) -0.0470(3) 0.0654(15) Uani 1 1 d . . . . .
C50 C 0.6656(3) 1.1374(3) 0.0022(3) 0.0678(16) Uani 1 1 d . . . . .
C51 C 0.6158(3) 1.1712(3) -0.0107(3) 0.0705(16) Uani 1 1 d . . . . .
C52 C 0.5905(3) 1.1570(3) -0.0665(3) 0.0656(15) Uani 1 1 d . . . . .
C53 C 0.7081(3) 1.1415(3) 0.0575(2) 0.0769(17) Uani 1 1 d . . . . .
H53A H 0.705432 1.095520 0.065274 0.092 Uiso 1 1 calc R U . . .
H53B H 0.684930 1.159337 0.086586 0.092 Uiso 1 1 calc R U . . .
C54 C 0.7894(4) 1.1868(4) 0.0603(3) 0.115(2) Uani 1 1 d . . . . .
H54A H 0.811239 1.172028 0.029314 0.173 Uiso 1 1 calc R U . . .
H54B H 0.816642 1.184006 0.095460 0.173 Uiso 1 1 calc R U . . .
H54C H 0.792590 1.233712 0.057758 0.173 Uiso 1 1 calc R U . . .
C55 C 0.5948(3) 1.2176(3) 0.0291(3) 0.0842(18) Uani 1 1 d . . . . .
H55A H 0.591599 1.199906 0.065746 0.101 Uiso 1 1 calc R U . . .
H55B H 0.545176 1.218102 0.015235 0.101 Uiso 1 1 calc R U . . .
C56 C 0.6518(5) 1.2900(4) 0.0358(5) 0.172(4) Uani 1 1 d . . . . .
H56A H 0.650582 1.309636 0.000652 0.258 Uiso 1 1 calc R U . . .
H56B H 0.701785 1.289119 0.046302 0.258 Uiso 1 1 calc R U . . .
H56C H 0.639514 1.317364 0.064818 0.258 Uiso 1 1 calc R U . . .
C57 C 0.5320(3) 1.1722(3) -0.0994(3) 0.0739(16) Uani 1 1 d . . . . .
C58 C 0.5322(3) 1.2017(3) -0.1483(3) 0.0822(18) Uani 1 1 d D . . . .
C59 C 0.4599(4) 1.2021(3) -0.1621(3) 0.0847(18) Uani 1 1 d D . . . .
C60 C 0.4169(3) 1.1707(3) -0.1220(3) 0.0747(16) Uani 1 1 d . . . . .
C61 C 0.6011(4) 1.2336(4) -0.1767(3) 0.104(2) Uani 1 1 d D . . . .
H61A H 0.585446 1.235543 -0.216280 0.125 Uiso 1 1 calc R U . . .
H61B H 0.631802 1.204583 -0.175237 0.125 Uiso 1 1 calc R U . . .
C62 C 0.6481(5) 1.3045(5) -0.1501(4) 0.183(4) Uani 1 1 d D . . . .
H62A H 0.686853 1.325645 -0.173382 0.274 Uiso 1 1 calc R U . . .
H62B H 0.671416 1.301973 -0.113257 0.274 Uiso 1 1 calc R U . . .
H62C H 0.616307 1.331684 -0.146641 0.274 Uiso 1 1 calc R U . . .
C63 C 0.4399(8) 1.2356(7) -0.2108(4) 0.097(6) Uani 0.703(16) 1 d D U P D 1
H63A H 0.482500 1.275503 -0.217436 0.116 Uiso 0.703(16) 1 calc R U P D 1
H63B H 0.396700 1.249478 -0.205316 0.116 Uiso 0.703(16) 1 calc R U P D 1
C64 C 0.4201(8) 1.1774(7) -0.2589(5) 0.161(6) Uani 0.703(16) 1 d D U P D 1
H64A H 0.438907 1.196232 -0.292507 0.241 Uiso 0.703(16) 1 calc R U P D 1
H64B H 0.365884 1.154863 -0.265953 0.241 Uiso 0.703(16) 1 calc R U P D 1
H64C H 0.443038 1.144630 -0.248434 0.241 Uiso 0.703(16) 1 calc R U P D 1
C65 C 0.3408(3) 1.1567(3) -0.1111(3) 0.0778(17) Uani 1 1 d . . . . .
C66 C 0.2208(3) 1.1608(4) -0.1374(3) 0.097(2) Uani 1 1 d . . . . .
H66A H 0.220777 1.184358 -0.100835 0.116 Uiso 1 1 calc R U . . .
H66B H 0.193562 1.111726 -0.137300 0.116 Uiso 1 1 calc R U . . .
C67 C 0.1863(4) 1.1885(4) -0.1835(3) 0.134(3) Uani 1 1 d . . . . .
H67A H 0.187515 1.164929 -0.219258 0.201 Uiso 1 1 calc R U . . .
H67B H 0.214334 1.236998 -0.182975 0.201 Uiso 1 1 calc R U . . .
H67C H 0.134496 1.181708 -0.178161 0.201 Uiso 1 1 calc R U . . .
C68 C 0.7400(3) 0.9901(3) -0.1955(2) 0.0682(15) Uani 1 1 d . . . . .
C69 C 0.7148(3) 1.0197(3) -0.2386(3) 0.0875(19) Uani 1 1 d . . . . .
C70 C 0.7337(4) 0.9945(3) -0.2880(3) 0.089(2) Uani 1 1 d . . . . .
C71 C 0.7687(3) 0.9500(3) -0.2748(3) 0.0756(17) Uani 1 1 d . . . . .
C72 C 0.6808(4) 1.0754(4) -0.2343(3) 0.117(3) Uani 1 1 d . . . . .
H72A H 0.705411 1.107516 -0.200850 0.140 Uiso 1 1 calc R U . . .
H72B H 0.689332 1.100801 -0.267199 0.140 Uiso 1 1 calc R U . . .
C73 C 0.6027(6) 1.0465(5) -0.2311(4) 0.161(4) Uani 1 1 d . . . . .
H73A H 0.578240 1.015606 -0.264755 0.242 Uiso 1 1 calc R U . . .
H73B H 0.581912 1.082532 -0.227923 0.242 Uiso 1 1 calc R U . . .
H73C H 0.594358 1.021361 -0.198569 0.242 Uiso 1 1 calc R U . . .
C74 C 0.7133(5) 1.0088(5) -0.3472(3) 0.119(3) Uani 1 1 d . . . . .
H74A H 0.700440 1.050194 -0.345379 0.142 Uiso 1 1 calc R U . . .
H74B H 0.757205 1.017306 -0.367698 0.142 Uiso 1 1 calc R U . . .
C75 C 0.6508(6) 0.9528(6) -0.3775(4) 0.172(4) Uani 1 1 d . . . . .
H75A H 0.613359 0.969964 -0.393682 0.258 Uiso 1 1 calc R U . . .
H75B H 0.628583 0.919818 -0.351905 0.258 Uiso 1 1 calc R U . . .
H75C H 0.668529 0.930833 -0.407090 0.258 Uiso 1 1 calc R U . . .
C76 C 0.7981(3) 0.9115(3) -0.3124(2) 0.0701(16) Uani 1 1 d . . . . .
C77 C 0.7816(3) 0.8418(3) -0.3245(2) 0.0753(17) Uani 1 1 d . . . . .
C78 C 0.8220(3) 0.8337(3) -0.3683(3) 0.0736(16) Uani 1 1 d . . . . .
C79 C 0.8622(3) 0.8980(3) -0.3811(2) 0.0695(16) Uani 1 1 d . . . . .
C80 C 0.7278(4) 0.7883(3) -0.2979(3) 0.0889(19) Uani 1 1 d . . . . .
H80A H 0.740803 0.747000 -0.300934 0.107 Uiso 1 1 calc R U . . .
H80B H 0.731681 0.803499 -0.257973 0.107 Uiso 1 1 calc R U . . .
C81 C 0.6504(5) 0.7718(5) -0.3235(3) 0.155(3) Uani 1 1 d . . . . .
H81A H 0.642059 0.743429 -0.358767 0.232 Uiso 1 1 calc R U . . .
H81B H 0.641766 0.813704 -0.330258 0.232 Uiso 1 1 calc R U . . .
H81C H 0.616010 0.747374 -0.298459 0.232 Uiso 1 1 calc R U . . .
C82 C 0.8195(4) 0.7695(4) -0.3977(3) 0.106(2) Uani 1 1 d . . . . .
H82A H 0.807485 0.733976 -0.372168 0.127 Uiso 1 1 calc R U . . .
H82B H 0.869358 0.775249 -0.408690 0.127 Uiso 1 1 calc R U . . .
C83 C 0.7612(6) 0.7461(4) -0.4502(4) 0.149(3) Uani 1 1 d . . . . .
H83A H 0.771217 0.782050 -0.474859 0.224 Uiso 1 1 calc R U . . .
H83B H 0.711131 0.736083 -0.439307 0.224 Uiso 1 1 calc R U . . .
H83C H 0.764319 0.705281 -0.469746 0.224 Uiso 1 1 calc R U . . .
C84 C 0.9097(3) 0.9256(4) -0.4242(3) 0.0749(18) Uani 1 1 d . . . . .
C85 C 0.9531(4) 0.8971(4) -0.5071(3) 0.089(2) Uani 1 1 d . . . . .
H85A H 1.005861 0.926338 -0.496499 0.107 Uiso 1 1 calc R U . . .
H85B H 0.927420 0.923169 -0.527623 0.107 Uiso 1 1 calc R U . . .
C86 C 0.9483(4) 0.8350(4) -0.5431(3) 0.107(2) Uani 1 1 d . . . . .
H86A H 0.978040 0.848188 -0.573757 0.161 Uiso 1 1 calc R U . . .
H86B H 0.896195 0.809863 -0.558142 0.161 Uiso 1 1 calc R U . . .
H86C H 0.967390 0.806270 -0.521009 0.161 Uiso 1 1 calc R U . . .
N7 N 0.7764(2) 0.9871(2) -0.0441(2) 0.0643(12) Uani 1 1 d . . . . .
N8 N 0.7057(2) 1.0417(2) -0.1179(2) 0.0696(13) Uani 1 1 d . . . . .
H8 H 0.681245 1.058531 -0.141516 0.084 Uiso 1 1 calc R U . . .
N9 N 0.6255(2) 1.1162(2) -0.08843(19) 0.0694(13) Uani 1 1 d . . . . .
H9 H 0.619643 1.100492 -0.123647 0.083 Uiso 1 1 calc R U . . .
N10 N 0.4614(3) 1.1535(2) -0.0846(2) 0.0752(14) Uani 1 1 d . . . . .
H10 H 0.447261 1.133314 -0.055013 0.090 Uiso 1 1 calc R U . . .
N11 N 0.7714(2) 0.9474(2) -0.21859(19) 0.0693(13) Uani 1 1 d . . . . .
H11 H 0.790534 0.921898 -0.200013 0.083 Uiso 1 1 calc R U . . .
N12 N 0.8470(3) 0.9441(2) -0.3466(2) 0.0730(13) Uani 1 1 d . . . . .
H12 H 0.866198 0.988320 -0.346662 0.088 Uiso 1 1 calc R U . . .
O5 O 0.3162(2) 1.1300(2) -0.07049(19) 0.0919(13) Uani 1 1 d . . . . .
O6 O 0.2985(2) 1.1741(2) -0.15040(18) 0.0935(13) Uani 1 1 d . . . . .
O7 O 0.9354(2) 0.9843(2) -0.43043(16) 0.0852(12) Uani 1 1 d . . . . .
O8 O 0.9181(2) 0.8763(2) -0.45809(17) 0.0817(11) Uani 1 1 d . . . . .
C130 C 0.7672(4) 1.0459(4) -0.7981(3) 0.092(2) Uani 1 1 d . . . . .
F1 F 0.7909(2) 1.0595(2) -0.74366(18) 0.1292(14) Uani 1 1 d . . . . .
F2 F 0.7320(2) 1.0890(2) -0.80879(16) 0.1172(12) Uani 1 1 d . . . . .
F3 F 0.7167(2) 0.9850(2) -0.8056(2) 0.1351(16) Uani 1 1 d . . . . .
O13 O 0.8697(3) 1.0066(2) -0.8199(2) 0.1181(16) Uani 1 1 d . . . . .
O14 O 0.8089(3) 1.0445(3) -0.89351(18) 0.1162(15) Uani 1 1 d . . . . .
O15 O 0.8916(3) 1.1260(3) -0.8202(2) 0.1132(15) Uani 1 1 d . . . . .
S1 S 0.84330(10) 1.05772(10) -0.83782(8) 0.0886(5) Uani 1 1 d . . . . .
C131 C 0.9853(5) 0.9270(4) -0.9355(4) 0.095(2) Uani 1 1 d . . . . .
F4 F 0.9326(2) 0.9259(2) -0.90384(19) 0.1289(14) Uani 1 1 d . . . . .
F5 F 1.0223(3) 0.9918(2) -0.93973(18) 0.1300(15) Uani 1 1 d . . . . .
F6 F 0.9491(2) 0.8991(2) -0.9856(2) 0.1245(14) Uani 1 1 d . . . . .
O16 O 1.0849(2) 0.9263(2) -0.85938(18) 0.0953(13) Uani 1 1 d . . . . .
O17 O 0.9940(3) 0.8193(2) -0.90405(19) 0.1071(14) Uani 1 1 d . . . . .
O18 O 1.0911(2) 0.8860(2) -0.95453(18) 0.0949(13) Uani 1 1 d . . . . .
S2 S 1.04613(10) 0.88538(9) -0.91027(8) 0.0827(5) Uani 1 1 d . . . . .
Br1 Br 0.85041(3) 0.84394(3) -0.15567(2) 0.0728(3) Uani 1 1 d . . . . .
C63A C 0.4236(17) 1.2141(13) -0.2181(8) 0.065(10) Uani 0.297(16) 1 d D U P D 2
H63C H 0.453646 1.213362 -0.248816 0.079 Uiso 0.297(16) 1 calc R U P D 2
H63D H 0.371892 1.182047 -0.228477 0.079 Uiso 0.297(16) 1 calc R U P D 2
C64A C 0.4272(17) 1.2864(12) -0.1982(12) 0.143(13) Uani 0.297(16) 1 d D U P D 2
H64D H 0.454752 1.318291 -0.222721 0.215 Uiso 0.297(16) 1 calc R U P D 2
H64E H 0.452558 1.299588 -0.160174 0.215 Uiso 0.297(16) 1 calc R U P D 2
H64F H 0.376543 1.287154 -0.199172 0.215 Uiso 0.297(16) 1 calc R U P D 2
C132 C 0.9362(12) 1.1778(9) -0.2447(5) 0.087(6) Uani 0.468(18) 1 d D U P C 2
H13A H 0.915075 1.132955 -0.231030 0.104 Uiso 0.468(18) 1 calc R U P C 2
H13B H 0.990367 1.189326 -0.245879 0.104 Uiso 0.468(18) 1 calc R U P C 2
C1A C 0.9196(15) 1.2307(11) -0.2119(8) 0.173(10) Uani 0.468(18) 1 d D U P C 2
H1AA H 0.881164 1.242485 -0.233401 0.260 Uiso 0.468(18) 1 calc R U P C 2
H1AB H 0.964902 1.270895 -0.203072 0.260 Uiso 0.468(18) 1 calc R U P C 2
H1AC H 0.901669 1.213910 -0.177426 0.260 Uiso 0.468(18) 1 calc R U P C 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0137 0.0067 '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'
Br Br -0.9338 1.0006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0583 0.0400 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0241 0.0134 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0389 0.0241 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.2925 0.4295 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 C1 C2 118.2(5) . . ?
N1 C1 H1 120.9 . . ?
C2 C1 H1 120.9 . . ?
N2 C2 C1 120.1(4) . . ?
N2 C2 C6 117.2(5) . . ?
C1 C2 C6 122.7(5) . . ?
N2 C3 C4 120.6(5) . . ?
N2 C3 C25 119.9(5) . . ?
C4 C3 C25 119.4(4) . . ?
N1 C4 C3 119.0(4) . . ?
N1 C4 H4 120.5 . . ?
C3 C4 H4 120.5 . . ?
N1 C5 H5A 109.5 . . ?
N1 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
N1 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
N3 C6 C7 107.1(4) . . ?
N3 C6 C2 117.8(5) . . ?
C7 C6 C2 135.2(5) . . ?
C6 C7 C8 106.7(5) . . ?
C6 C7 C10 128.7(5) . . ?
C8 C7 C10 124.6(5) . . ?
C9 C8 C7 107.7(5) . . ?
C9 C8 C12 125.6(5) . . ?
C7 C8 C12 126.7(6) . . ?
N3 C9 C8 106.9(5) . . ?
N3 C9 C14 121.6(6) . . ?
C8 C9 C14 131.3(5) . . ?
C7 C10 C11 114.8(6) . . ?
C7 C10 H10M 108.6 . . ?
C11 C10 H10M 108.6 . . ?
C7 C10 H10N 108.6 . . ?
C11 C10 H10N 108.6 . . ?
H10M C10 H10N 107.5 . . ?
C10 C11 H11N 109.5 . . ?
C10 C11 H11O 109.5 . . ?
H11N C11 H11O 109.5 . . ?
C10 C11 H11P 109.5 . . ?
H11N C11 H11P 109.5 . . ?
H11O C11 H11P 109.5 . . ?
C13 C12 C8 113.6(6) . . ?
C13 C12 H12P 108.9 . . ?
C8 C12 H12P 108.9 . . ?
C13 C12 H12Q 108.9 . . ?
C8 C12 H12Q 108.9 . . ?
H12P C12 H12Q 107.7 . . ?
C12 C13 H13C 109.5 . . ?
C12 C13 H13D 109.5 . . ?
H13C C13 H13D 109.5 . . ?
C12 C13 H13E 109.5 . . ?
H13C C13 H13E 109.5 . . ?
H13D C13 H13E 109.5 . . ?
N4 C14 C15 107.1(5) . . ?
N4 C14 C9 120.2(5) . . ?
C15 C14 C9 132.2(6) . . ?
N4 C14 H14A 119.9 . . ?
C9 C14 H14A 119.9 . . ?
C14 C15 C16 108.9(6) . . ?
C14 C15 C18 125.7(7) . . ?
C16 C15 C18 125.2(7) . . ?
C17 C16 C15 105.1(6) . . ?
C17 C16 C20 129.2(7) . . ?
C15 C16 C20 125.2(7) . . ?
N4 C17 C16 109.0(5) . . ?
N4 C17 C22 118.7(6) . . ?
C16 C17 C22 132.2(6) . . ?
N4 C17 H17A 120.7 . . ?
C22 C17 H17A 120.7 . . ?
C19 C18 C15 110.5(9) . . ?
C19 C18 H18A 109.5 . . ?
C15 C18 H18A 109.5 . . ?
C19 C18 H18B 109.5 . . ?
C15 C18 H18B 109.5 . . ?
H18A C18 H18B 108.1 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C16 C20 C21 111.8(8) . . ?
C16 C20 H20A 109.3 . . ?
C21 C20 H20A 109.3 . . ?
C16 C20 H20B 109.3 . . ?
C21 C20 H20B 109.3 . . ?
H20A C20 H20B 107.9 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
O1 C22 O2 124.3(6) . . ?
O1 C22 C17 124.2(6) . . ?
O2 C22 C17 111.5(7) . . ?
O2 C23 C24 105.6(6) . . ?
O2 C23 H23A 110.6 . . ?
C24 C23 H23A 110.6 . . ?
O2 C23 H23B 110.6 . . ?
C24 C23 H23B 110.6 . . ?
H23A C23 H23B 108.7 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C26 C25 N5 107.9(4) . . ?
C26 C25 C3 131.9(5) . . ?
N5 C25 C3 119.9(4) . . ?
C25 C26 C27 107.6(4) . . ?
C25 C26 C29 127.7(5) . . ?
C27 C26 C29 124.7(5) . . ?
C28 C27 C26 106.2(5) . . ?
C28 C27 C31 125.8(5) . . ?
C26 C27 C31 127.9(5) . . ?
N5 C28 C27 108.9(5) . . ?
N5 C28 C33 121.9(5) . . ?
C27 C28 C33 129.2(5) . . ?
C30 C29 C26 113.9(6) . . ?
C30 C29 H29A 108.8 . . ?
C26 C29 H29A 108.8 . . ?
C30 C29 H29B 108.8 . . ?
C26 C29 H29B 108.8 . . ?
H29A C29 H29B 107.7 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C27 C31 C32 112.0(6) . . ?
C27 C31 H31A 109.2 . . ?
C32 C31 H31A 109.2 . . ?
C27 C31 H31B 109.2 . . ?
C32 C31 H31B 109.2 . . ?
H31A C31 H31B 107.9 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
N6 C33 C34 107.3(5) . . ?
N6 C33 C28 120.5(6) . . ?
C34 C33 C28 132.2(6) . . ?
C33 C34 C35 108.6(6) . . ?
C33 C34 C37 125.1(6) . . ?
C35 C34 C37 126.2(7) . . ?
C36 C35 C34 106.8(6) . . ?
C36 C35 C39 127.3(6) . . ?
C34 C35 C39 125.8(7) . . ?
N6 C36 C35 107.6(5) . . ?
N6 C36 C41 117.0(6) . . ?
C35 C36 C41 135.2(6) . . ?
C38 C37 C34 114.0(6) . . ?
C38 C37 H37A 108.7 . . ?
C34 C37 H37A 108.7 . . ?
C38 C37 H37B 108.7 . . ?
C34 C37 H37B 108.7 . . ?
H37A C37 H37B 107.6 . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C40 C39 C35 111.8(6) . . ?
C40 C39 H39A 109.3 . . ?
C35 C39 H39A 109.3 . . ?
C40 C39 H39B 109.3 . . ?
C35 C39 H39B 109.3 . . ?
H39A C39 H39B 107.9 . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
O3 C41 O4 123.8(6) . . ?
O3 C41 C36 125.2(6) . . ?
O4 C41 C36 111.0(7) . . ?
O4 C42 C43 106.5(5) . . ?
O4 C42 H42A 110.4 . . ?
C43 C42 H42A 110.4 . . ?
O4 C42 H42B 110.4 . . ?
C43 C42 H42B 110.4 . . ?
H42A C42 H42B 108.6 . . ?
C42 C43 H43A 109.5 . . ?
C42 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C42 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C4 N1 C1 121.4(4) . . ?
C4 N1 C5 119.2(4) . . ?
C1 N1 C5 119.4(4) . . ?
C2 N2 C3 120.4(4) . . ?
C2 N2 H2 119.8 . . ?
C3 N2 H2 119.8 . . ?
C6 N3 C9 111.6(5) . . ?
C6 N3 H3 124.2 . . ?
C9 N3 H3 124.2 . . ?
C17 N4 C14 109.8(5) . . ?
C17 N4 H4A 125.1 . . ?
C14 N4 H4A 125.1 . . ?
C28 N5 C25 109.4(4) . . ?
C28 N5 H5 125.3 . . ?
C25 N5 H5 125.3 . . ?
C33 N6 C36 109.7(5) . . ?
C33 N6 H6 125.1 . . ?
C36 N6 H6 125.1 . . ?
C22 O2 C23 115.3(5) . . ?
C41 O4 C42 115.5(5) . . ?
N14 C87 C88 120.6(5) . . ?
N14 C87 C92 115.8(6) . . ?
C88 C87 C92 123.5(6) . . ?
N13 C88 C87 119.3(5) . . ?
N13 C88 H88 120.4 . . ?
C87 C88 H88 120.4 . . ?
N14 C89 C90 120.3(5) . . ?
N14 C89 C111 119.7(5) . . ?
C90 C89 C111 120.0(5) . . ?
N13 C90 C89 119.2(5) . . ?
N13 C90 H90 120.4 . . ?
C89 C90 H90 120.4 . . ?
N13 C91 H91A 109.5 . . ?
N13 C91 H91B 109.5 . . ?
H91A C91 H91B 109.5 . . ?
N13 C91 H91C 109.5 . . ?
H91A C91 H91C 109.5 . . ?
H91B C91 H91C 109.5 . . ?
N15 C92 C93 105.7(5) . . ?
N15 C92 C87 118.9(6) . . ?
C93 C92 C87 135.3(7) . . ?
C92 C93 C94 108.9(6) . . ?
C92 C93 C96 127.0(7) . . ?
C94 C93 C96 124.2(6) . . ?
C95 C94 C93 107.4(6) . . ?
C95 C94 C98 125.7(7) . . ?
C93 C94 C98 126.8(7) . . ?
C94 C95 N15 106.9(6) . . ?
C94 C95 C100 131.8(6) . . ?
N15 C95 C100 120.9(7) . . ?
C93 C96 C97 111.2(6) . . ?
C93 C96 H96A 109.4 . . ?
C97 C96 H96A 109.4 . . ?
C93 C96 H96B 109.4 . . ?
C97 C96 H96B 109.4 . . ?
H96A C96 H96B 108.0 . . ?
C96 C97 H97A 109.5 . . ?
C96 C97 H97B 109.5 . . ?
H97A C97 H97B 109.5 . . ?
C96 C97 H97C 109.5 . . ?
H97A C97 H97C 109.5 . . ?
H97B C97 H97C 109.5 . . ?
C99 C98 C94 111.6(6) . . ?
C99 C98 H98A 109.3 . . ?
C94 C98 H98A 109.3 . . ?
C99 C98 H98B 109.3 . . ?
C94 C98 H98B 109.3 . . ?
H98A C98 H98B 108.0 . . ?
C98 C99 H99A 109.5 . . ?
C98 C99 H99B 109.5 . . ?
H99A C99 H99B 109.5 . . ?
C98 C99 H99C 109.5 . . ?
H99A C99 H99C 109.5 . . ?
H99B C99 H99C 109.5 . . ?
N16 C100 C101 106.2(6) . . ?
N16 C100 C95 119.9(6) . . ?
C101 C100 C95 133.7(6) . . ?
C100 C101 C102 109.0(6) . . ?
C100 C101 C104 124.7(8) . . ?
C102 C101 C104 126.3(7) . . ?
C103 C102 C101 106.1(6) . . ?
C103 C102 C106 126.9(8) . . ?
C101 C102 C106 127.0(7) . . ?
C102 C103 N16 108.3(6) . . ?
C102 C103 C108 133.7(8) . . ?
N16 C103 C108 118.1(7) . . ?
C105 C104 C101 107.6(9) . . ?
C105 C104 H10A 110.2 . . ?
C101 C104 H10A 110.2 . . ?
C105 C104 H10B 110.2 . . ?
C101 C104 H10B 110.2 . . ?
H10A C104 H10B 108.5 . . ?
C104 C105 H10C 109.5 . . ?
C104 C105 H10D 109.5 . . ?
H10C C105 H10D 109.5 . . ?
C104 C105 H10E 109.5 . . ?
H10C C105 H10E 109.5 . . ?
H10D C105 H10E 109.5 . . ?
C107 C106 C102 105.8(10) . . ?
C107 C106 H10F 110.6 . . ?
C102 C106 H10F 110.6 . . ?
C107 C106 H10G 110.6 . . ?
C102 C106 H10G 110.6 . . ?
H10F C106 H10G 108.7 . . ?
C106 C107 H10H 109.5 . . ?
C106 C107 H10I 109.5 . . ?
H10H C107 H10I 109.5 . . ?
C106 C107 H10J 109.5 . . ?
H10H C107 H10J 109.5 . . ?
H10I C107 H10J 109.5 . . ?
O9 C108 O10 123.4(7) . . ?
O9 C108 C103 123.2(8) . . ?
O10 C108 C103 113.5(7) . . ?
O10 C109 C110 96.3(11) . . ?
O10 C109 H10K 112.5 . . ?
C110 C109 H10K 112.5 . . ?
O10 C109 H10L 112.5 . . ?
C110 C109 H10L 112.5 . . ?
H10K C109 H10L 110.0 . . ?
C109 C110 H11A 109.5 . . ?
C109 C110 H11B 109.5 . . ?
H11A C110 H11B 109.5 . . ?
C109 C110 H11C 109.5 . . ?
H11A C110 H11C 109.5 . . ?
H11B C110 H11C 109.5 . . ?
N17 C111 C112 107.6(4) . . ?
N17 C111 C89 121.1(5) . . ?
C112 C111 C89 130.4(5) . . ?
C111 C112 C113 106.9(5) . . ?
C111 C112 C115 126.8(5) . . ?
C113 C112 C115 126.3(6) . . ?
C114 C113 C112 107.5(5) . . ?
C114 C113 C117 125.4(5) . . ?
C112 C113 C117 127.1(6) . . ?
N17 C114 C113 108.7(5) . . ?
N17 C114 C119 121.7(5) . . ?
C113 C114 C119 129.6(5) . . ?
C112 C115 C116 113.5(6) . . ?
C112 C115 H11D 108.9 . . ?
C116 C115 H11D 108.9 . . ?
C112 C115 H11E 108.9 . . ?
C116 C115 H11E 108.9 . . ?
H11D C115 H11E 107.7 . . ?
C115 C116 H11F 109.5 . . ?
C115 C116 H11G 109.5 . . ?
H11F C116 H11G 109.5 . . ?
C115 C116 H11H 109.5 . . ?
H11F C116 H11H 109.5 . . ?
H11G C116 H11H 109.5 . . ?
C113 C117 C118 111.6(6) . . ?
C113 C117 H11I 109.3 . . ?
C118 C117 H11I 109.3 . . ?
C113 C117 H11J 109.3 . . ?
C118 C117 H11J 109.3 . . ?
H11I C117 H11J 108.0 . . ?
C117 C118 H11K 109.5 . . ?
C117 C118 H11L 109.5 . . ?
H11K C118 H11L 109.5 . . ?
C117 C118 H11M 109.5 . . ?
H11K C118 H11M 109.5 . . ?
H11L C118 H11M 109.5 . . ?
N18 C119 C120 108.8(5) . . ?
N18 C119 C114 120.0(5) . . ?
C120 C119 C114 131.2(5) . . ?
C119 C120 C121 106.9(5) . . ?
C119 C120 C123 125.6(5) . . ?
C121 C120 C123 127.4(6) . . ?
C122 C121 C120 107.3(5) . . ?
C122 C121 C125 127.6(5) . . ?
C120 C121 C125 125.0(5) . . ?
C121 C122 N18 108.2(5) . . ?
C121 C122 C127 133.7(6) . . ?
N18 C122 C127 118.0(5) . . ?
C124 C123 C120 112.7(6) . . ?
C124 C123 H12A 109.1 . . ?
C120 C123 H12A 109.1 . . ?
C124 C123 H12B 109.1 . . ?
C120 C123 H12B 109.1 . . ?
H12A C123 H12B 107.8 . . ?
C123 C124 H12C 109.5 . . ?
C123 C124 H12D 109.5 . . ?
H12C C124 H12D 109.5 . . ?
C123 C124 H12E 109.5 . . ?
H12C C124 H12E 109.5 . . ?
H12D C124 H12E 109.5 . . ?
C126 C125 C121 113.5(6) . . ?
C126 C125 H12F 108.9 . . ?
C121 C125 H12F 108.9 . . ?
C126 C125 H12G 108.9 . . ?
C121 C125 H12G 108.9 . . ?
H12F C125 H12G 107.7 . . ?
C125 C126 H12H 109.5 . . ?
C125 C126 H12I 109.5 . . ?
H12H C126 H12I 109.5 . . ?
C125 C126 H12J 109.5 . . ?
H12H C126 H12J 109.5 . . ?
H12I C126 H12J 109.5 . . ?
O11 C127 O12 122.6(5) . . ?
O11 C127 C122 123.6(5) . . ?
O12 C127 C122 113.9(6) . . ?
O12 C128 C129 105.2(5) . . ?
O12 C128 H12K 110.7 . . ?
C129 C128 H12K 110.7 . . ?
O12 C128 H12L 110.7 . . ?
C129 C128 H12L 110.7 . . ?
H12K C128 H12L 108.8 . . ?
C128 C129 H12M 109.5 . . ?
C128 C129 H12N 109.5 . . ?
H12M C129 H12N 109.5 . . ?
C128 C129 H12O 109.5 . . ?
H12M C129 H12O 109.5 . . ?
H12N C129 H12O 109.5 . . ?
C90 N13 C88 120.6(5) . . ?
C90 N13 C91 119.4(5) . . ?
C88 N13 C91 120.0(5) . . ?
C87 N14 C89 119.8(5) . . ?
C87 N14 H14 120.1 . . ?
C89 N14 H14 120.1 . . ?
C92 N15 C95 111.1(5) . . ?
C92 N15 H15 124.5 . . ?
C95 N15 H15 124.5 . . ?
C100 N16 C103 110.4(5) . . ?
C100 N16 H16 124.8 . . ?
C103 N16 H16 124.8 . . ?
C114 N17 C111 109.3(4) . . ?
C114 N17 H17 125.4 . . ?
C111 N17 H17 125.4 . . ?
C119 N18 C122 108.8(4) . . ?
C119 N18 H18 125.6 . . ?
C122 N18 H18 125.6 . . ?
C108 O10 C109 120.2(9) . . ?
C108 O10 C132 109.3(7) . . ?
C127 O12 C128 116.5(4) . . ?
N7 C44 C45 118.7(5) . . ?
N7 C44 H44 120.7 . . ?
C45 C44 H44 120.7 . . ?
N8 C45 C44 121.0(5) . . ?
N8 C45 C49 115.4(5) . . ?
C44 C45 C49 123.6(6) . . ?
N8 C46 C47 119.1(5) . . ?
N8 C46 C68 117.9(5) . . ?
C47 C46 C68 122.9(5) . . ?
N7 C47 C46 119.9(5) . . ?
N7 C47 H47 120.1 . . ?
C46 C47 H47 120.1 . . ?
N7 C48 H48A 109.5 . . ?
N7 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
N7 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
N9 C49 C50 108.0(5) . . ?
N9 C49 C45 116.5(6) . . ?
C50 C49 C45 135.4(5) . . ?
C49 C50 C51 106.6(5) . . ?
C49 C50 C53 126.9(5) . . ?
C51 C50 C53 126.3(6) . . ?
C52 C51 C50 108.9(6) . . ?
C52 C51 C55 124.7(5) . . ?
C50 C51 C55 126.3(6) . . ?
C51 C52 N9 106.9(5) . . ?
C51 C52 C57 130.9(5) . . ?
N9 C52 C57 121.9(6) . . ?
C50 C53 C54 112.0(5) . . ?
C50 C53 H53A 109.2 . . ?
C54 C53 H53A 109.2 . . ?
C50 C53 H53B 109.2 . . ?
C54 C53 H53B 109.2 . . ?
H53A C53 H53B 107.9 . . ?
C53 C54 H54A 109.5 . . ?
C53 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C53 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C51 C55 C56 111.7(5) . . ?
C51 C55 H55A 109.3 . . ?
C56 C55 H55A 109.3 . . ?
C51 C55 H55B 109.3 . . ?
C56 C55 H55B 109.3 . . ?
H55A C55 H55B 107.9 . . ?
C55 C56 H56A 109.5 . . ?
C55 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
C55 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
N10 C57 C58 108.0(5) . . ?
N10 C57 C52 120.7(5) . . ?
C58 C57 C52 131.3(6) . . ?
C57 C58 C59 106.9(5) . . ?
C57 C58 C61 124.7(6) . . ?
C59 C58 C61 128.2(6) . . ?
C60 C59 C58 107.4(5) . . ?
C60 C59 C63 130.1(8) . . ?
C58 C59 C63 122.4(8) . . ?
C60 C59 C63A 121.5(13) . . ?
C58 C59 C63A 128.9(13) . . ?
N10 C60 C59 107.7(5) . . ?
N10 C60 C65 116.8(5) . . ?
C59 C60 C65 135.3(6) . . ?
C58 C61 C62 112.6(6) . . ?
C58 C61 H61A 109.1 . . ?
C62 C61 H61A 109.1 . . ?
C58 C61 H61B 109.1 . . ?
C62 C61 H61B 109.1 . . ?
H61A C61 H61B 107.8 . . ?
C61 C62 H62A 109.5 . . ?
C61 C62 H62B 109.5 . . ?
H62A C62 H62B 109.5 . . ?
C61 C62 H62C 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C59 C63 C64 101.3(9) . . ?
C59 C63 H63A 111.5 . . ?
C64 C63 H63A 111.5 . . ?
C59 C63 H63B 111.5 . . ?
C64 C63 H63B 111.5 . . ?
H63A C63 H63B 109.3 . . ?
C63 C64 H64A 109.5 . . ?
C63 C64 H64B 109.5 . . ?
H64A C64 H64B 109.5 . . ?
C63 C64 H64C 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
O5 C65 O6 122.8(6) . . ?
O5 C65 C60 123.0(5) . . ?
O6 C65 C60 114.1(6) . . ?
O6 C66 C67 104.1(5) . . ?
O6 C66 H66A 110.9 . . ?
C67 C66 H66A 110.9 . . ?
O6 C66 H66B 110.9 . . ?
C67 C66 H66B 110.9 . . ?
H66A C66 H66B 109.0 . . ?
C66 C67 H67A 109.5 . . ?
C66 C67 H67B 109.5 . . ?
H67A C67 H67B 109.5 . . ?
C66 C67 H67C 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
N11 C68 C69 107.1(5) . . ?
N11 C68 C46 122.2(5) . . ?
C69 C68 C46 130.6(5) . . ?
C68 C69 C70 107.1(5) . . ?
C68 C69 C72 127.8(6) . . ?
C70 C69 C72 124.8(5) . . ?
C71 C70 C69 108.1(5) . . ?
C71 C70 C74 125.1(7) . . ?
C69 C70 C74 126.6(6) . . ?
N11 C71 C70 107.4(5) . . ?
N11 C71 C76 124.9(5) . . ?
C70 C71 C76 127.7(6) . . ?
C73 C72 C69 110.4(8) . . ?
C73 C72 H72A 109.6 . . ?
C69 C72 H72A 109.6 . . ?
C73 C72 H72B 109.6 . . ?
C69 C72 H72B 109.6 . . ?
H72A C72 H72B 108.1 . . ?
C72 C73 H73A 109.5 . . ?
C72 C73 H73B 109.5 . . ?
H73A C73 H73B 109.5 . . ?
C72 C73 H73C 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
C75 C74 C70 112.2(7) . . ?
C75 C74 H74A 109.2 . . ?
C70 C74 H74A 109.2 . . ?
C75 C74 H74B 109.2 . . ?
C70 C74 H74B 109.2 . . ?
H74A C74 H74B 107.9 . . ?
C74 C75 H75A 109.5 . . ?
C74 C75 H75B 109.5 . . ?
H75A C75 H75B 109.5 . . ?
C74 C75 H75C 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
N12 C76 C77 108.0(5) . . ?
N12 C76 C71 119.8(6) . . ?
C77 C76 C71 132.0(6) . . ?
C76 C77 C78 106.9(5) . . ?
C76 C77 C80 125.1(6) . . ?
C78 C77 C80 127.9(6) . . ?
C79 C78 C77 107.1(5) . . ?
C79 C78 C82 125.6(6) . . ?
C77 C78 C82 127.3(6) . . ?
N12 C79 C78 108.2(5) . . ?
N12 C79 C84 116.1(6) . . ?
C78 C79 C84 135.5(6) . . ?
C81 C80 C77 112.2(6) . . ?
C81 C80 H80A 109.2 . . ?
C77 C80 H80A 109.2 . . ?
C81 C80 H80B 109.2 . . ?
C77 C80 H80B 109.2 . . ?
H80A C80 H80B 107.9 . . ?
C80 C81 H81A 109.5 . . ?
C80 C81 H81B 109.5 . . ?
H81A C81 H81B 109.5 . . ?
C80 C81 H81C 109.5 . . ?
H81A C81 H81C 109.5 . . ?
H81B C81 H81C 109.5 . . ?
C78 C82 C83 112.7(6) . . ?
C78 C82 H82A 109.1 . . ?
C83 C82 H82A 109.1 . . ?
C78 C82 H82B 109.1 . . ?
C83 C82 H82B 109.1 . . ?
H82A C82 H82B 107.8 . . ?
C82 C83 H83A 109.5 . . ?
C82 C83 H83B 109.5 . . ?
H83A C83 H83B 109.5 . . ?
C82 C83 H83C 109.5 . . ?
H83A C83 H83C 109.5 . . ?
H83B C83 H83C 109.5 . . ?
O7 C84 O8 123.1(5) . . ?
O7 C84 C79 124.8(6) . . ?
O8 C84 C79 112.0(6) . . ?
O8 C85 C86 108.4(5) . . ?
O8 C85 H85A 110.0 . . ?
C86 C85 H85A 110.0 . . ?
O8 C85 H85B 110.0 . . ?
C86 C85 H85B 110.0 . . ?
H85A C85 H85B 108.4 . . ?
C85 C86 H86A 109.5 . . ?
C85 C86 H86B 109.5 . . ?
H86A C86 H86B 109.5 . . ?
C85 C86 H86C 109.5 . . ?
H86A C86 H86C 109.5 . . ?
H86B C86 H86C 109.5 . . ?
C47 N7 C44 121.5(5) . . ?
C47 N7 C48 117.9(5) . . ?
C44 N7 C48 120.6(5) . . ?
C46 N8 C45 119.8(5) . . ?
C46 N8 H8 120.1 . . ?
C45 N8 H8 120.1 . . ?
C52 N9 C49 109.7(5) . . ?
C52 N9 H9 125.2 . . ?
C49 N9 H9 125.2 . . ?
C60 N10 C57 110.0(5) . . ?
C60 N10 H10 125.0 . . ?
C57 N10 H10 125.0 . . ?
C68 N11 C71 110.3(4) . . ?
C68 N11 H11 124.9 . . ?
C71 N11 H11 124.9 . . ?
C76 N12 C79 109.8(5) . . ?
C76 N12 H12 125.1 . . ?
C79 N12 H12 125.1 . . ?
C65 O6 C66 113.1(5) . . ?
C84 O8 C85 116.2(5) . . ?
F3 C130 F2 107.1(6) . . ?
F3 C130 F1 106.9(6) . . ?
F2 C130 F1 104.7(6) . . ?
F3 C130 S1 114.8(6) . . ?
F2 C130 S1 111.5(5) . . ?
F1 C130 S1 111.2(5) . . ?
O14 S1 O13 114.2(3) . . ?
O14 S1 O15 116.2(3) . . ?
O13 S1 O15 115.5(3) . . ?
O14 S1 C130 103.6(3) . . ?
O13 S1 C130 100.5(3) . . ?
O15 S1 C130 103.9(4) . . ?
F4 C131 F5 105.9(6) . . ?
F4 C131 F6 105.3(7) . . ?
F5 C131 F6 107.1(6) . . ?
F4 C131 S2 114.4(5) . . ?
F5 C131 S2 111.6(6) . . ?
F6 C131 S2 112.1(5) . . ?
O17 S2 O16 115.7(3) . . ?
O17 S2 O18 114.0(3) . . ?
O16 S2 O18 115.6(3) . . ?
O17 S2 C131 101.6(3) . . ?
O16 S2 C131 103.7(3) . . ?
O18 S2 C131 103.6(3) . . ?
C64A C63A C59 95.3(15) . . ?
C64A C63A H63C 112.7 . . ?
C59 C63A H63C 112.7 . . ?
C64A C63A H63D 112.7 . . ?
C59 C63A H63D 112.7 . . ?
H63C C63A H63D 110.2 . . ?
C63A C64A H64D 109.5 . . ?
C63A C64A H64E 109.5 . . ?
H64D C64A H64E 109.5 . . ?
C63A C64A H64F 109.5 . . ?
H64D C64A H64F 109.5 . . ?
H64E C64A H64F 109.5 . . ?
C1A C132 O10 98.3(12) . . ?
C1A C132 H13A 112.1 . . ?
O10 C132 H13A 112.1 . . ?
C1A C132 H13B 112.1 . . ?
O10 C132 H13B 112.1 . . ?
H13A C132 H13B 109.7 . . ?
C132 C1A H1AA 109.5 . . ?
C132 C1A H1AB 109.5 . . ?
H1AA C1A H1AB 109.5 . . ?
C132 C1A H1AC 109.5 . . ?
H1AA C1A H1AC 109.5 . . ?
H1AB C1A H1AC 109.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 N1 1.352(6) . ?
C1 C2 1.403(7) . ?
C1 H1 0.9500 . ?
C2 N2 1.334(6) . ?
C2 C6 1.427(7) . ?
C3 N2 1.334(6) . ?
C3 C4 1.383(7) . ?
C3 C25 1.475(7) . ?
C4 N1 1.338(6) . ?
C4 H4 0.9500 . ?
C5 N1 1.474(6) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 N3 1.346(6) . ?
C6 C7 1.418(7) . ?
C7 C8 1.426(7) . ?
C7 C10 1.499(8) . ?
C8 C9 1.387(8) . ?
C8 C12 1.498(8) . ?
C9 N3 1.381(6) . ?
C9 C14 1.447(8) . ?
C10 C11 1.512(8) . ?
C10 H10M 0.9900 . ?
C10 H10N 0.9900 . ?
C11 H11N 0.9800 . ?
C11 H11O 0.9800 . ?
C11 H11P 0.9800 . ?
C12 C13 1.476(10) . ?
C12 H12P 0.9900 . ?
C12 H12Q 0.9900 . ?
C13 H13C 0.9800 . ?
C13 H13D 0.9800 . ?
C13 H13E 0.9800 . ?
C14 N4 1.377(7) . ?
C14 C15 1.380(8) . ?
C14 H14A 0.9500 . ?
C15 C16 1.421(9) . ?
C15 C18 1.561(10) . ?
C16 C17 1.405(9) . ?
C16 C20 1.534(9) . ?
C17 N4 1.352(7) . ?
C17 C22 1.469(9) . ?
C17 H17A 0.9500 . ?
C18 C19 1.464(12) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 C21 1.638(12) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 O1 1.191(7) . ?
C22 O2 1.350(7) . ?
C23 O2 1.457(8) . ?
C23 C24 1.534(10) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C26 1.368(7) . ?
C25 N5 1.378(6) . ?
C26 C27 1.426(7) . ?
C26 C29 1.530(7) . ?
C27 C28 1.384(7) . ?
C27 C31 1.499(8) . ?
C28 N5 1.350(6) . ?
C28 C33 1.479(8) . ?
C29 C30 1.475(9) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 C32 1.501(10) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 N6 1.360(7) . ?
C33 C34 1.368(8) . ?
C34 C35 1.398(8) . ?
C34 C37 1.499(9) . ?
C35 C36 1.379(8) . ?
C35 C39 1.530(9) . ?
C36 N6 1.370(6) . ?
C36 C41 1.460(9) . ?
C37 C38 1.498(10) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 C40 1.514(9) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 O3 1.210(7) . ?
C41 O4 1.355(7) . ?
C42 O4 1.464(6) . ?
C42 C43 1.498(8) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
N2 H2 0.8800 . ?
N3 H3 0.8800 . ?
N4 H4A 0.8800 . ?
N5 H5 0.8800 . ?
N6 H6 0.8800 . ?
C87 N14 1.326(6) . ?
C87 C88 1.374(7) . ?
C87 C92 1.445(8) . ?
C88 N13 1.357(6) . ?
C88 H88 0.9500 . ?
C89 N14 1.345(6) . ?
C89 C90 1.386(7) . ?
C89 C111 1.457(7) . ?
C90 N13 1.328(6) . ?
C90 H90 0.9500 . ?
C91 N13 1.462(6) . ?
C91 H91A 0.9800 . ?
C91 H91B 0.9800 . ?
C91 H91C 0.9800 . ?
C92 N15 1.373(7) . ?
C92 C93 1.374(8) . ?
C93 C94 1.412(8) . ?
C93 C96 1.512(9) . ?
C94 C95 1.366(9) . ?
C94 C98 1.522(9) . ?
C95 N15 1.374(7) . ?
C95 C100 1.433(9) . ?
C96 C97 1.518(9) . ?
C96 H96A 0.9900 . ?
C96 H96B 0.9900 . ?
C97 H97A 0.9800 . ?
C97 H97B 0.9800 . ?
C97 H97C 0.9800 . ?
C98 C99 1.504(10) . ?
C98 H98A 0.9900 . ?
C98 H98B 0.9900 . ?
C99 H99A 0.9800 . ?
C99 H99B 0.9800 . ?
C99 H99C 0.9800 . ?
C100 N16 1.351(7) . ?
C100 C101 1.386(9) . ?
C101 C102 1.403(9) . ?
C101 C104 1.542(9) . ?
C102 C103 1.369(9) . ?
C102 C106 1.520(10) . ?
C103 N16 1.370(8) . ?
C103 C108 1.444(10) . ?
C104 C105 1.518(12) . ?
C104 H10A 0.9900 . ?
C104 H10B 0.9900 . ?
C105 H10C 0.9800 . ?
C105 H10D 0.9800 . ?
C105 H10E 0.9800 . ?
C106 C107 1.511(13) . ?
C106 H10F 0.9900 . ?
C106 H10G 0.9900 . ?
C107 H10H 0.9800 . ?
C107 H10I 0.9800 . ?
C107 H10J 0.9800 . ?
C108 O9 1.201(8) . ?
C108 O10 1.336(8) . ?
C109 O10 1.473(12) . ?
C109 C110 1.509(13) . ?
C109 H10K 0.9900 . ?
C109 H10L 0.9900 . ?
C110 H11A 0.9800 . ?
C110 H11B 0.9800 . ?
C110 H11C 0.9800 . ?
C111 N17 1.372(6) . ?
C111 C112 1.401(7) . ?
C112 C113 1.411(7) . ?
C112 C115 1.515(8) . ?
C113 C114 1.376(7) . ?
C113 C117 1.498(7) . ?
C114 N17 1.366(6) . ?
C114 C119 1.470(8) . ?
C115 C116 1.521(9) . ?
C115 H11D 0.9900 . ?
C115 H11E 0.9900 . ?
C116 H11F 0.9800 . ?
C116 H11G 0.9800 . ?
C116 H11H 0.9800 . ?
C117 C118 1.506(10) . ?
C117 H11I 0.9900 . ?
C117 H11J 0.9900 . ?
C118 H11K 0.9800 . ?
C118 H11L 0.9800 . ?
C118 H11M 0.9800 . ?
C119 N18 1.361(6) . ?
C119 C120 1.375(7) . ?
C120 C121 1.417(7) . ?
C120 C123 1.508(8) . ?
C121 C122 1.374(7) . ?
C121 C125 1.503(8) . ?
C122 N18 1.376(6) . ?
C122 C127 1.442(8) . ?
C123 C124 1.474(9) . ?
C123 H12A 0.9900 . ?
C123 H12B 0.9900 . ?
C124 H12C 0.9800 . ?
C124 H12D 0.9800 . ?
C124 H12E 0.9800 . ?
C125 C126 1.484(9) . ?
C125 H12F 0.9900 . ?
C125 H12G 0.9900 . ?
C126 H12H 0.9800 . ?
C126 H12I 0.9800 . ?
C126 H12J 0.9800 . ?
C127 O11 1.228(6) . ?
C127 O12 1.334(6) . ?
C128 O12 1.458(6) . ?
C128 C129 1.508(8) . ?
C128 H12K 0.9900 . ?
C128 H12L 0.9900 . ?
C129 H12M 0.9800 . ?
C129 H12N 0.9800 . ?
C129 H12O 0.9800 . ?
N14 H14 0.8800 . ?
N15 H15 0.8800 . ?
N16 H16 0.8800 . ?
N17 H17 0.8800 . ?
N18 H18 0.8800 . ?
O10 C132 1.513(13) . ?
C44 N7 1.327(6) . ?
C44 C45 1.382(7) . ?
C44 H44 0.9500 . ?
C45 N8 1.345(7) . ?
C45 C49 1.466(8) . ?
C46 N8 1.331(6) . ?
C46 C47 1.404(7) . ?
C46 C68 1.439(7) . ?
C47 N7 1.325(6) . ?
C47 H47 0.9500 . ?
C48 N7 1.492(6) . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 N9 1.376(6) . ?
C49 C50 1.383(7) . ?
C50 C51 1.409(7) . ?
C50 C53 1.491(8) . ?
C51 C52 1.376(8) . ?
C51 C55 1.509(8) . ?
C52 N9 1.376(6) . ?
C52 C57 1.462(8) . ?
C53 C54 1.520(8) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 C56 1.534(9) . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C57 N10 1.370(7) . ?
C57 C58 1.382(8) . ?
C58 C59 1.408(8) . ?
C58 C61 1.520(8) . ?
C59 C60 1.393(7) . ?
C59 C63 1.510(9) . ?
C59 C63A 1.552(16) . ?
C60 N10 1.348(6) . ?
C60 C65 1.447(8) . ?
C61 C62 1.522(10) . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C63 C64 1.558(14) . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C65 O5 1.225(7) . ?
C65 O6 1.352(7) . ?
C66 O6 1.494(7) . ?
C66 C67 1.507(9) . ?
C66 H66A 0.9900 . ?
C66 H66B 0.9900 . ?
C67 H67A 0.9800 . ?
C67 H67B 0.9800 . ?
C67 H67C 0.9800 . ?
C68 N11 1.368(6) . ?
C68 C69 1.394(7) . ?
C69 C70 1.410(8) . ?
C69 C72 1.537(9) . ?
C70 C71 1.375(8) . ?
C70 C74 1.537(9) . ?
C71 N11 1.369(7) . ?
C71 C76 1.461(8) . ?
C72 C73 1.428(11) . ?
C72 H72A 0.9900 . ?
C72 H72B 0.9900 . ?
C73 H73A 0.9800 . ?
C73 H73B 0.9800 . ?
C73 H73C 0.9800 . ?
C74 C75 1.460(12) . ?
C74 H74A 0.9900 . ?
C74 H74B 0.9900 . ?
C75 H75A 0.9800 . ?
C75 H75B 0.9800 . ?
C75 H75C 0.9800 . ?
C76 N12 1.356(7) . ?
C76 C77 1.402(8) . ?
C77 C78 1.412(8) . ?
C77 C80 1.481(8) . ?
C78 C79 1.388(8) . ?
C78 C82 1.475(9) . ?
C79 N12 1.368(7) . ?
C79 C84 1.474(8) . ?
C80 C81 1.475(9) . ?
C80 H80A 0.9900 . ?
C80 H80B 0.9900 . ?
C81 H81A 0.9800 . ?
C81 H81B 0.9800 . ?
C81 H81C 0.9800 . ?
C82 C83 1.551(10) . ?
C82 H82A 0.9900 . ?
C82 H82B 0.9900 . ?
C83 H83A 0.9800 . ?
C83 H83B 0.9800 . ?
C83 H83C 0.9800 . ?
C84 O7 1.196(7) . ?
C84 O8 1.349(7) . ?
C85 O8 1.446(6) . ?
C85 C86 1.500(9) . ?
C85 H85A 0.9900 . ?
C85 H85B 0.9900 . ?
C86 H86A 0.9800 . ?
C86 H86B 0.9800 . ?
C86 H86C 0.9800 . ?
N8 H8 0.8800 . ?
N9 H9 0.8800 . ?
N10 H10 0.8800 . ?
N11 H11 0.8800 . ?
N12 H12 0.8800 . ?
C130 F3 1.308(7) . ?
C130 F2 1.339(7) . ?
C130 F1 1.339(7) . ?
C130 S1 1.786(7) . ?
O13 S1 1.425(5) . ?
O14 S1 1.417(4) . ?
O15 S1 1.432(5) . ?
C131 F4 1.325(8) . ?
C131 F5 1.328(7) . ?
C131 F6 1.335(8) . ?
C131 S2 1.786(7) . ?
O16 S2 1.441(4) . ?
O17 S2 1.441(4) . ?
O18 S2 1.442(4) . ?
C63A C64A 1.55(2) . ?
C63A H63C 0.9900 . ?
C63A H63D 0.9900 . ?
C64A H64D 0.9800 . ?
C64A H64E 0.9800 . ?
C64A H64F 0.9800 . ?
C132 C1A 1.473(17) . ?
C132 H13A 0.9900 . ?
C132 H13B 0.9900 . ?
C1A H1AA 0.9800 . ?
C1A H1AB 0.9800 . ?
C1A H1AC 0.9800 . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
N4 H4A O11 0.88 2.08 2.940(6) 164.2 1_546 yes
N6 H6 O5 0.88 1.94 2.802(7) 165.0 2_675 yes
N16 H16 O7 0.88 2.03 2.894(6) 166.0 . yes
N18 H18 O1 0.88 2.02 2.885(7) 167.6 1_564 yes
N10 H10 O3 0.88 2.04 2.893(6) 163.0 2_675 yes
N12 H12 O9 0.88 2.01 2.868(7) 163.8 . yes
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 C1 C2 N2 0.6(8) . . . . ?
N1 C1 C2 C6 179.2(5) . . . . ?
N2 C3 C4 N1 -1.5(8) . . . . ?
C25 C3 C4 N1 177.0(5) . . . . ?
N2 C2 C6 N3 3.7(8) . . . . ?
C1 C2 C6 N3 -174.9(5) . . . . ?
N2 C2 C6 C7 -176.9(6) . . . . ?
C1 C2 C6 C7 4.5(10) . . . . ?
N3 C6 C7 C8 0.8(6) . . . . ?
C2 C6 C7 C8 -178.7(6) . . . . ?
N3 C6 C7 C10 -179.0(6) . . . . ?
C2 C6 C7 C10 1.5(11) . . . . ?
C6 C7 C8 C9 0.9(7) . . . . ?
C10 C7 C8 C9 -179.2(6) . . . . ?
C6 C7 C8 C12 -177.8(6) . . . . ?
C10 C7 C8 C12 2.1(10) . . . . ?
C7 C8 C9 N3 -2.2(7) . . . . ?
C12 C8 C9 N3 176.5(6) . . . . ?
C7 C8 C9 C14 172.7(6) . . . . ?
C12 C8 C9 C14 -8.6(11) . . . . ?
C6 C7 C10 C11 79.9(8) . . . . ?
C8 C7 C10 C11 -99.9(7) . . . . ?
C9 C8 C12 C13 -87.6(9) . . . . ?
C7 C8 C12 C13 90.8(9) . . . . ?
N3 C9 C14 N4 122.6(6) . . . . ?
C8 C9 C14 N4 -51.7(10) . . . . ?
N3 C9 C14 C15 -48.8(11) . . . . ?
C8 C9 C14 C15 137.0(8) . . . . ?
N4 C14 C15 C16 2.2(8) . . . . ?
C9 C14 C15 C16 174.3(7) . . . . ?
N4 C14 C15 C18 176.9(7) . . . . ?
C9 C14 C15 C18 -10.9(13) . . . . ?
C14 C15 C16 C17 -1.3(9) . . . . ?
C18 C15 C16 C17 -176.1(8) . . . . ?
C14 C15 C16 C20 -174.3(8) . . . . ?
C18 C15 C16 C20 10.9(13) . . . . ?
C15 C16 C17 N4 -0.1(8) . . . . ?
C20 C16 C17 N4 172.5(8) . . . . ?
C15 C16 C17 C22 -179.1(7) . . . . ?
C20 C16 C17 C22 -6.5(15) . . . . ?
C14 C15 C18 C19 -96.2(11) . . . . ?
C16 C15 C18 C19 77.7(12) . . . . ?
C17 C16 C20 C21 -73.1(12) . . . . ?
C15 C16 C20 C21 98.2(11) . . . . ?
N4 C17 C22 O1 -2.3(11) . . . . ?
C16 C17 C22 O1 176.7(8) . . . . ?
N4 C17 C22 O2 178.2(6) . . . . ?
C16 C17 C22 O2 -2.9(11) . . . . ?
N2 C3 C25 C26 6.5(10) . . . . ?
C4 C3 C25 C26 -172.1(6) . . . . ?
N2 C3 C25 N5 179.4(5) . . . . ?
C4 C3 C25 N5 0.9(8) . . . . ?
N5 C25 C26 C27 0.5(7) . . . . ?
C3 C25 C26 C27 174.1(6) . . . . ?
N5 C25 C26 C29 -177.5(6) . . . . ?
C3 C25 C26 C29 -3.9(11) . . . . ?
C25 C26 C27 C28 -1.3(7) . . . . ?
C29 C26 C27 C28 176.8(6) . . . . ?
C25 C26 C27 C31 178.5(6) . . . . ?
C29 C26 C27 C31 -3.4(11) . . . . ?
C26 C27 C28 N5 1.6(7) . . . . ?
C31 C27 C28 N5 -178.2(6) . . . . ?
C26 C27 C28 C33 -175.8(6) . . . . ?
C31 C27 C28 C33 4.3(11) . . . . ?
C25 C26 C29 C30 -81.7(8) . . . . ?
C27 C26 C29 C30 100.6(7) . . . . ?
C28 C27 C31 C32 88.8(8) . . . . ?
C26 C27 C31 C32 -91.0(9) . . . . ?
N5 C28 C33 N6 -118.9(6) . . . . ?
C27 C28 C33 N6 58.3(9) . . . . ?
N5 C28 C33 C34 59.2(9) . . . . ?
C27 C28 C33 C34 -123.6(8) . . . . ?
N6 C33 C34 C35 -0.4(6) . . . . ?
C28 C33 C34 C35 -178.7(6) . . . . ?
N6 C33 C34 C37 -177.5(6) . . . . ?
C28 C33 C34 C37 4.2(10) . . . . ?
C33 C34 C35 C36 0.2(7) . . . . ?
C37 C34 C35 C36 177.2(6) . . . . ?
C33 C34 C35 C39 -178.0(6) . . . . ?
C37 C34 C35 C39 -1.0(10) . . . . ?
C34 C35 C36 N6 0.1(6) . . . . ?
C39 C35 C36 N6 178.3(6) . . . . ?
C34 C35 C36 C41 -173.7(6) . . . . ?
C39 C35 C36 C41 4.4(11) . . . . ?
C33 C34 C37 C38 74.0(9) . . . . ?
C35 C34 C37 C38 -102.6(8) . . . . ?
C36 C35 C39 C40 -83.7(9) . . . . ?
C34 C35 C39 C40 94.1(8) . . . . ?
N6 C36 C41 O3 0.7(8) . . . . ?
C35 C36 C41 O3 174.2(6) . . . . ?
N6 C36 C41 O4 -177.5(4) . . . . ?
C35 C36 C41 O4 -4.0(9) . . . . ?
C3 C4 N1 C1 -1.3(8) . . . . ?
C3 C4 N1 C5 -179.0(5) . . . . ?
C2 C1 N1 C4 1.8(8) . . . . ?
C2 C1 N1 C5 179.4(5) . . . . ?
C1 C2 N2 C3 -3.5(8) . . . . ?
C6 C2 N2 C3 177.9(5) . . . . ?
C4 C3 N2 C2 3.9(8) . . . . ?
C25 C3 N2 C2 -174.6(5) . . . . ?
C7 C6 N3 C9 -2.3(6) . . . . ?
C2 C6 N3 C9 177.3(5) . . . . ?
C8 C9 N3 C6 2.9(7) . . . . ?
C14 C9 N3 C6 -172.6(6) . . . . ?
C16 C17 N4 C14 1.4(8) . . . . ?
C22 C17 N4 C14 -179.4(6) . . . . ?
C15 C14 N4 C17 -2.2(7) . . . . ?
C9 C14 N4 C17 -175.5(6) . . . . ?
C27 C28 N5 C25 -1.3(7) . . . . ?
C33 C28 N5 C25 176.3(5) . . . . ?
C26 C25 N5 C28 0.5(6) . . . . ?
C3 C25 N5 C28 -174.0(5) . . . . ?
C34 C33 N6 C36 0.5(6) . . . . ?
C28 C33 N6 C36 179.0(5) . . . . ?
C35 C36 N6 C33 -0.4(6) . . . . ?
C41 C36 N6 C33 174.8(5) . . . . ?
O1 C22 O2 C23 4.6(10) . . . . ?
C17 C22 O2 C23 -175.8(6) . . . . ?
C24 C23 O2 C22 168.7(7) . . . . ?
O3 C41 O4 C42 -6.1(8) . . . . ?
C36 C41 O4 C42 172.1(4) . . . . ?
C43 C42 O4 C41 -175.3(5) . . . . ?
N14 C87 C88 N13 -0.9(8) . . . . ?
C92 C87 C88 N13 -178.5(5) . . . . ?
N14 C89 C90 N13 2.3(7) . . . . ?
C111 C89 C90 N13 -177.4(5) . . . . ?
N14 C87 C92 N15 -14.2(7) . . . . ?
C88 C87 C92 N15 163.6(5) . . . . ?
N14 C87 C92 C93 169.0(6) . . . . ?
C88 C87 C92 C93 -13.3(10) . . . . ?
N15 C92 C93 C94 -0.7(6) . . . . ?
C87 C92 C93 C94 176.4(6) . . . . ?
N15 C92 C93 C96 177.8(6) . . . . ?
C87 C92 C93 C96 -5.1(11) . . . . ?
C92 C93 C94 C95 -0.5(7) . . . . ?
C96 C93 C94 C95 -179.0(6) . . . . ?
C92 C93 C94 C98 176.9(6) . . . . ?
C96 C93 C94 C98 -1.7(10) . . . . ?
C93 C94 C95 N15 1.6(7) . . . . ?
C98 C94 C95 N15 -175.9(6) . . . . ?
C93 C94 C95 C100 -171.1(6) . . . . ?
C98 C94 C95 C100 11.5(11) . . . . ?
C92 C93 C96 C97 -70.7(8) . . . . ?
C94 C93 C96 C97 107.5(7) . . . . ?
C95 C94 C98 C99 92.7(9) . . . . ?
C93 C94 C98 C99 -84.2(9) . . . . ?
C94 C95 C100 N16 50.7(9) . . . . ?
N15 C95 C100 N16 -121.1(6) . . . . ?
C94 C95 C100 C101 -134.1(8) . . . . ?
N15 C95 C100 C101 54.1(10) . . . . ?
N16 C100 C101 C102 -0.3(8) . . . . ?
C95 C100 C101 C102 -176.0(7) . . . . ?
N16 C100 C101 C104 179.5(7) . . . . ?
C95 C100 C101 C104 3.8(13) . . . . ?
C100 C101 C102 C103 0.2(9) . . . . ?
C104 C101 C102 C103 -179.5(8) . . . . ?
C100 C101 C102 C106 -177.0(8) . . . . ?
C104 C101 C102 C106 3.3(15) . . . . ?
C101 C102 C103 N16 -0.1(9) . . . . ?
C106 C102 C103 N16 177.1(8) . . . . ?
C101 C102 C103 C108 179.1(8) . . . . ?
C106 C102 C103 C108 -3.7(15) . . . . ?
C100 C101 C104 C105 90.9(11) . . . . ?
C102 C101 C104 C105 -89.4(12) . . . . ?
C103 C102 C106 C107 86.2(12) . . . . ?
C101 C102 C106 C107 -97.2(12) . . . . ?
C102 C103 C108 O9 -177.3(8) . . . . ?
N16 C103 C108 O9 1.9(11) . . . . ?
C102 C103 C108 O10 1.2(13) . . . . ?
N16 C103 C108 O10 -179.7(6) . . . . ?
N14 C89 C111 N17 -177.3(5) . . . . ?
C90 C89 C111 N17 2.3(8) . . . . ?
N14 C89 C111 C112 -9.5(9) . . . . ?
C90 C89 C111 C112 170.1(6) . . . . ?
N17 C111 C112 C113 -0.7(6) . . . . ?
C89 C111 C112 C113 -169.8(6) . . . . ?
N17 C111 C112 C115 178.4(6) . . . . ?
C89 C111 C112 C115 9.4(10) . . . . ?
C111 C112 C113 C114 1.2(7) . . . . ?
C115 C112 C113 C114 -178.0(6) . . . . ?
C111 C112 C113 C117 -179.8(6) . . . . ?
C115 C112 C113 C117 1.1(11) . . . . ?
C112 C113 C114 N17 -1.2(7) . . . . ?
C117 C113 C114 N17 179.7(6) . . . . ?
C112 C113 C114 C119 177.4(6) . . . . ?
C117 C113 C114 C119 -1.7(10) . . . . ?
C111 C112 C115 C116 79.0(8) . . . . ?
C113 C112 C115 C116 -102.0(7) . . . . ?
C114 C113 C117 C118 -87.7(9) . . . . ?
C112 C113 C117 C118 93.4(9) . . . . ?
N17 C114 C119 N18 120.7(6) . . . . ?
C113 C114 C119 N18 -57.8(9) . . . . ?
N17 C114 C119 C120 -60.6(9) . . . . ?
C113 C114 C119 C120 120.9(8) . . . . ?
N18 C119 C120 C121 0.4(7) . . . . ?
C114 C119 C120 C121 -178.4(6) . . . . ?
N18 C119 C120 C123 177.4(5) . . . . ?
C114 C119 C120 C123 -1.5(11) . . . . ?
C119 C120 C121 C122 0.4(7) . . . . ?
C123 C120 C121 C122 -176.5(6) . . . . ?
C119 C120 C121 C125 176.3(6) . . . . ?
C123 C120 C121 C125 -0.6(10) . . . . ?
C120 C121 C122 N18 -1.0(7) . . . . ?
C125 C121 C122 N18 -176.8(6) . . . . ?
C120 C121 C122 C127 176.1(6) . . . . ?
C125 C121 C122 C127 0.3(11) . . . . ?
C119 C120 C123 C124 -70.4(8) . . . . ?
C121 C120 C123 C124 106.0(8) . . . . ?
C122 C121 C125 C126 82.4(8) . . . . ?
C120 C121 C125 C126 -92.7(7) . . . . ?
C121 C122 C127 O11 -176.8(6) . . . . ?
N18 C122 C127 O11 0.0(9) . . . . ?
C121 C122 C127 O12 2.5(10) . . . . ?
N18 C122 C127 O12 179.4(5) . . . . ?
C89 C90 N13 C88 0.0(7) . . . . ?
C89 C90 N13 C91 177.1(5) . . . . ?
C87 C88 N13 C90 -0.7(7) . . . . ?
C87 C88 N13 C91 -177.8(5) . . . . ?
C88 C87 N14 C89 3.2(7) . . . . ?
C92 C87 N14 C89 -179.0(4) . . . . ?
C90 C89 N14 C87 -3.9(7) . . . . ?
C111 C89 N14 C87 175.7(5) . . . . ?
C93 C92 N15 C95 1.7(6) . . . . ?
C87 C92 N15 C95 -176.0(4) . . . . ?
C94 C95 N15 C92 -2.1(6) . . . . ?
C100 C95 N15 C92 171.6(5) . . . . ?
C101 C100 N16 C103 0.2(7) . . . . ?
C95 C100 N16 C103 176.7(6) . . . . ?
C102 C103 N16 C100 -0.1(8) . . . . ?
C108 C103 N16 C100 -179.4(6) . . . . ?
C113 C114 N17 C111 0.8(6) . . . . ?
C119 C114 N17 C111 -178.0(5) . . . . ?
C112 C111 N17 C114 0.0(6) . . . . ?
C89 C111 N17 C114 170.3(5) . . . . ?
C120 C119 N18 C122 -1.0(6) . . . . ?
C114 C119 N18 C122 178.0(5) . . . . ?
C121 C122 N18 C119 1.2(6) . . . . ?
C127 C122 N18 C119 -176.4(5) . . . . ?
O9 C108 O10 C109 -17.9(13) . . . . ?
C103 C108 O10 C109 163.6(9) . . . . ?
O9 C108 O10 C132 9.8(13) . . . . ?
C103 C108 O10 C132 -168.6(11) . . . . ?
C110 C109 O10 C108 104.1(15) . . . . ?
O11 C127 O12 C128 5.9(8) . . . . ?
C122 C127 O12 C128 -173.5(5) . . . . ?
C129 C128 O12 C127 171.2(5) . . . . ?
N7 C44 C45 N8 0.9(8) . . . . ?
N7 C44 C45 C49 -179.9(5) . . . . ?
N8 C46 C47 N7 -1.0(8) . . . . ?
C68 C46 C47 N7 177.3(5) . . . . ?
N8 C45 C49 N9 12.2(7) . . . . ?
C44 C45 C49 N9 -167.0(5) . . . . ?
N8 C45 C49 C50 -172.6(6) . . . . ?
C44 C45 C49 C50 8.2(9) . . . . ?
N9 C49 C50 C51 -0.4(6) . . . . ?
C45 C49 C50 C51 -175.9(6) . . . . ?
N9 C49 C50 C53 -176.4(5) . . . . ?
C45 C49 C50 C53 8.1(10) . . . . ?
C49 C50 C51 C52 1.2(6) . . . . ?
C53 C50 C51 C52 177.2(5) . . . . ?
C49 C50 C51 C55 -176.9(5) . . . . ?
C53 C50 C51 C55 -0.9(9) . . . . ?
C50 C51 C52 N9 -1.5(6) . . . . ?
C55 C51 C52 N9 176.7(5) . . . . ?
C50 C51 C52 C57 171.6(5) . . . . ?
C55 C51 C52 C57 -10.3(9) . . . . ?
C49 C50 C53 C54 72.2(8) . . . . ?
C51 C50 C53 C54 -103.1(6) . . . . ?
C52 C51 C55 C56 -93.9(8) . . . . ?
C50 C51 C55 C56 83.9(8) . . . . ?
C51 C52 C57 N10 -53.7(9) . . . . ?
N9 C52 C57 N10 118.5(6) . . . . ?
C51 C52 C57 C58 129.9(7) . . . . ?
N9 C52 C57 C58 -57.9(9) . . . . ?
N10 C57 C58 C59 1.6(7) . . . . ?
C52 C57 C58 C59 178.4(6) . . . . ?
N10 C57 C58 C61 175.8(6) . . . . ?
C52 C57 C58 C61 -7.5(11) . . . . ?
C57 C58 C59 C60 -2.0(7) . . . . ?
C61 C58 C59 C60 -175.8(6) . . . . ?
C57 C58 C59 C63 174.9(8) . . . . ?
C61 C58 C59 C63 1.1(12) . . . . ?
C57 C58 C59 C63A -165.0(13) . . . . ?
C61 C58 C59 C63A 21.1(16) . . . . ?
C58 C59 C60 N10 1.6(7) . . . . ?
C63 C59 C60 N10 -175.0(9) . . . . ?
C63A C59 C60 N10 166.2(12) . . . . ?
C58 C59 C60 C65 177.8(7) . . . . ?
C63 C59 C60 C65 1.2(14) . . . . ?
C63A C59 C60 C65 -17.6(15) . . . . ?
C57 C58 C61 C62 -79.5(9) . . . . ?
C59 C58 C61 C62 93.3(9) . . . . ?
C60 C59 C63 C64 -97.0(11) . . . . ?
C58 C59 C63 C64 86.8(12) . . . . ?
N10 C60 C65 O5 -0.7(9) . . . . ?
C59 C60 C65 O5 -176.7(7) . . . . ?
N10 C60 C65 O6 -179.1(5) . . . . ?
C59 C60 C65 O6 4.9(11) . . . . ?
N8 C46 C68 N11 -177.5(5) . . . . ?
C47 C46 C68 N11 4.1(8) . . . . ?
N8 C46 C68 C69 6.3(9) . . . . ?
C47 C46 C68 C69 -172.1(6) . . . . ?
N11 C68 C69 C70 -1.3(7) . . . . ?
C46 C68 C69 C70 175.3(6) . . . . ?
N11 C68 C69 C72 -174.9(7) . . . . ?
C46 C68 C69 C72 1.7(11) . . . . ?
C68 C69 C70 C71 0.7(7) . . . . ?
C72 C69 C70 C71 174.6(7) . . . . ?
C68 C69 C70 C74 175.9(7) . . . . ?
C72 C69 C70 C74 -10.2(12) . . . . ?
C69 C70 C71 N11 0.1(7) . . . . ?
C74 C70 C71 N11 -175.1(7) . . . . ?
C69 C70 C71 C76 180.0(6) . . . . ?
C74 C70 C71 C76 4.7(11) . . . . ?
C68 C69 C72 C73 -85.1(9) . . . . ?
C70 C69 C72 C73 102.4(8) . . . . ?
C71 C70 C74 C75 72.8(9) . . . . ?
C69 C70 C74 C75 -101.6(9) . . . . ?
N11 C71 C76 N12 -126.1(6) . . . . ?
C70 C71 C76 N12 54.0(9) . . . . ?
N11 C71 C76 C77 59.3(9) . . . . ?
C70 C71 C76 C77 -120.5(7) . . . . ?
N12 C76 C77 C78 -0.9(6) . . . . ?
C71 C76 C77 C78 174.2(6) . . . . ?
N12 C76 C77 C80 -177.3(5) . . . . ?
C71 C76 C77 C80 -2.2(10) . . . . ?
C76 C77 C78 C79 0.7(6) . . . . ?
C80 C77 C78 C79 176.9(5) . . . . ?
C76 C77 C78 C82 -176.1(6) . . . . ?
C80 C77 C78 C82 0.2(10) . . . . ?
C77 C78 C79 N12 -0.2(6) . . . . ?
C82 C78 C79 N12 176.6(6) . . . . ?
C77 C78 C79 C84 -174.0(6) . . . . ?
C82 C78 C79 C84 2.8(10) . . . . ?
C76 C77 C80 C81 82.4(8) . . . . ?
C78 C77 C80 C81 -93.2(8) . . . . ?
C79 C78 C82 C83 -84.2(8) . . . . ?
C77 C78 C82 C83 92.0(8) . . . . ?
N12 C79 C84 O7 0.5(8) . . . . ?
C78 C79 C84 O7 173.9(6) . . . . ?
N12 C79 C84 O8 -176.4(4) . . . . ?
C78 C79 C84 O8 -3.0(9) . . . . ?
C46 C47 N7 C44 -0.7(8) . . . . ?
C46 C47 N7 C48 -178.7(5) . . . . ?
C45 C44 N7 C47 0.8(8) . . . . ?
C45 C44 N7 C48 178.7(5) . . . . ?
C47 C46 N8 C45 2.7(7) . . . . ?
C68 C46 N8 C45 -175.7(5) . . . . ?
C44 C45 N8 C46 -2.7(8) . . . . ?
C49 C45 N8 C46 178.1(4) . . . . ?
C51 C52 N9 C49 1.3(6) . . . . ?
C57 C52 N9 C49 -172.6(5) . . . . ?
C50 C49 N9 C52 -0.5(6) . . . . ?
C45 C49 N9 C52 175.9(4) . . . . ?
C59 C60 N10 C57 -0.6(7) . . . . ?
C65 C60 N10 C57 -177.6(5) . . . . ?
C58 C57 N10 C60 -0.6(7) . . . . ?
C52 C57 N10 C60 -177.8(5) . . . . ?
C69 C68 N11 C71 1.5(6) . . . . ?
C46 C68 N11 C71 -175.5(5) . . . . ?
C70 C71 N11 C68 -1.0(7) . . . . ?
C76 C71 N11 C68 179.1(5) . . . . ?
C77 C76 N12 C79 0.8(6) . . . . ?
C71 C76 N12 C79 -175.0(5) . . . . ?
C78 C79 N12 C76 -0.4(6) . . . . ?
C84 C79 N12 C76 174.8(5) . . . . ?
O5 C65 O6 C66 3.1(8) . . . . ?
C60 C65 O6 C66 -178.5(5) . . . . ?
C67 C66 O6 C65 175.7(5) . . . . ?
O7 C84 O8 C85 -7.0(8) . . . . ?
C79 C84 O8 C85 170.0(4) . . . . ?
C86 C85 O8 C84 -172.5(5) . . . . ?
F3 C130 S1 O14 61.1(6) . . . . ?
F2 C130 S1 O14 -60.9(6) . . . . ?
F1 C130 S1 O14 -177.4(5) . . . . ?
F3 C130 S1 O13 -57.2(6) . . . . ?
F2 C130 S1 O13 -179.2(5) . . . . ?
F1 C130 S1 O13 64.4(6) . . . . ?
F3 C130 S1 O15 -177.0(5) . . . . ?
F2 C130 S1 O15 60.9(6) . . . . ?
F1 C130 S1 O15 -55.5(6) . . . . ?
F4 C131 S2 O17 54.4(7) . . . . ?
F5 C131 S2 O17 174.7(5) . . . . ?
F6 C131 S2 O17 -65.3(6) . . . . ?
F4 C131 S2 O16 -65.9(7) . . . . ?
F5 C131 S2 O16 54.3(6) . . . . ?
F6 C131 S2 O16 174.4(5) . . . . ?
F4 C131 S2 O18 173.0(6) . . . . ?
F5 C131 S2 O18 -66.8(6) . . . . ?
F6 C131 S2 O18 53.3(6) . . . . ?
C60 C59 C63A C64A 93.1(19) . . . . ?
C58 C59 C63A C64A -106.0(17) . . . . ?
C108 O10 C132 C1A -175.2(15) . . . . ?
