#------------------------------------------------------------------------------
#$Date: 2026-04-05 13:58:29 +0200 (Sun, 05 Apr 2026) $
#$Revision: 305341 $
#$URL: svn://saulius.grazulis.lt/cod-secondary/cif/7/25/17/7251705.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_7251705
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 F6 I N18 O18 S2'
_chemical_formula_weight         2599.94
_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   mixed
_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                96.441(2)
_cell_angle_beta                 97.288(3)
_cell_angle_gamma                112.541(2)
_cell_formula_units_Z            2
_cell_length_a                   18.9098(11)
_cell_length_b                   20.9683(11)
_cell_length_c                   23.7373(15)
_cell_measurement_reflns_used    9997
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      46.19
_cell_measurement_theta_min      2.90
_cell_volume                     8488.9(9)
_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      100(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_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  0.0737
_diffrn_reflns_av_unetI/netI     0.0515
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            167212
_diffrn_reflns_point_group_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        44.908
_diffrn_reflns_theta_max         44.908
_diffrn_reflns_theta_min         2.826
_exptl_absorpt_coefficient_mu    1.491
_exptl_absorpt_correction_T_max  0.7495
_exptl_absorpt_correction_T_min  0.6009
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS-2016/2 (Bruker,2016/2)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.017
_exptl_crystal_description       block
_exptl_crystal_F_000             2750
_exptl_crystal_size_max          0.130
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.100
_refine_diff_density_max         1.512
_refine_diff_density_min         -0.458
_refine_diff_density_rms         0.070
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1718
_refine_ls_number_reflns         20405
_refine_ls_number_restraints     147
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.0995
_refine_ls_R_factor_gt           0.0773
_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)+(0.1247P)²+15.3321P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2087
_refine_ls_wR_factor_ref         0.2246
_reflns_Friedel_coverage         0.000
_reflns_number_gt                15374
_reflns_number_total             20405
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5ce01204j2.cif
_cod_data_source_block           240807c_weihuiqi_i_0m
_cod_depositor_comments
'Adding full bibliography for 7251702--7251707.cif.'
_cod_database_code               7251705
_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   0.830
_shelx_estimated_absorpt_t_max   0.865
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
C43 C 0.2633(3) 0.9649(4) 0.0280(3) 0.0632(18) Uani 1 1 d . . . . .
H43 H 0.258843 0.952742 -0.012414 0.076 Uiso 1 1 calc R U . . .
C44 C 0.2995(3) 0.9364(3) 0.0661(3) 0.0601(17) Uani 1 1 d . . . . .
C45 C 0.2763(3) 0.9967(3) 0.1438(3) 0.0566(16) Uani 1 1 d . . . . .
C46 C 0.2402(4) 1.0261(3) 0.1057(3) 0.0577(17) Uani 1 1 d . . . . .
H46 H 0.219460 1.057993 0.120257 0.069 Uiso 1 1 calc R U . . .
C47 C 0.1940(4) 1.0397(4) 0.0092(3) 0.0666(18) Uani 1 1 d . . . . .
H47A H 0.224486 1.055648 -0.020813 0.100 Uiso 1 1 calc R U . . .
H47B H 0.188282 1.079455 0.030877 0.100 Uiso 1 1 calc R U . . .
H47C H 0.142403 1.003757 -0.008816 0.100 Uiso 1 1 calc R U . . .
C48 C 0.3352(3) 0.8901(4) 0.0484(3) 0.0680(19) Uani 1 1 d . . . . .
C49 C 0.3349(3) 0.8538(4) -0.0055(3) 0.071(2) Uani 1 1 d . . . . .
C50 C 0.3844(3) 0.8179(4) 0.0064(3) 0.071(2) Uani 1 1 d . . . . .
C51 C 0.4144(3) 0.8345(4) 0.0652(3) 0.0698(19) Uani 1 1 d . . . . .
C52 C 0.2889(4) 0.8475(4) -0.0620(3) 0.079(2) Uani 1 1 d . . . . .
H52A H 0.309576 0.827545 -0.092398 0.095 Uiso 1 1 calc R U . . .
H52B H 0.294356 0.894800 -0.068705 0.095 Uiso 1 1 calc R U . . .
C53 C 0.2019(4) 0.8006(5) -0.0665(4) 0.100(3) Uani 1 1 d . . . . .
H53A H 0.174068 0.794716 -0.105727 0.150 Uiso 1 1 calc R U . . .
H53B H 0.179814 0.822664 -0.039032 0.150 Uiso 1 1 calc R U . . .
H53C H 0.196378 0.754646 -0.057472 0.150 Uiso 1 1 calc R U . . .
C54 C 0.3997(4) 0.7687(4) -0.0373(3) 0.078(2) Uani 1 1 d . . . . .
H54A H 0.450833 0.767755 -0.023187 0.094 Uiso 1 1 calc R U . . .
H54B H 0.402447 0.786731 -0.074055 0.094 Uiso 1 1 calc R U . . .
C55 C 0.3375(5) 0.6946(4) -0.0482(4) 0.116(3) Uani 1 1 d . . . . .
H55A H 0.348631 0.665476 -0.078089 0.175 Uiso 1 1 calc R U . . .
H55B H 0.286478 0.695312 -0.061174 0.175 Uiso 1 1 calc R U . . .
H55C H 0.336992 0.675204 -0.012541 0.175 Uiso 1 1 calc R U . . .
C56 C 0.4736(4) 0.8183(4) 0.0989(3) 0.075(2) Uani 1 1 d . . . . .
C57 C 0.4746(4) 0.7859(5) 0.1455(4) 0.096(3) Uani 1 1 d D . . . .
C58 C 0.5484(4) 0.7842(4) 0.1592(3) 0.087(2) Uani 1 1 d D . . . .
C59 C 0.5911(4) 0.8175(4) 0.1207(3) 0.079(2) Uani 1 1 d . . . . .
C62 C 0.5762(5) 0.7528(7) 0.2068(5) 0.135(4) Uani 1 1 d D . . . .
H62A H 0.547576 0.753919 0.238793 0.162 Uiso 1 1 calc R U . . .
H62B H 0.632351 0.781113 0.221934 0.162 Uiso 1 1 calc R U . . .
C63 C 0.5630(9) 0.6750(10) 0.1841(7) 0.251(11) Uani 1 1 d D . . . .
H63A H 0.594505 0.674306 0.154498 0.377 Uiso 1 1 calc R U . . .
H63B H 0.507809 0.647535 0.167550 0.377 Uiso 1 1 calc R U . . .
H63C H 0.578503 0.654648 0.216229 0.377 Uiso 1 1 calc R U . . .
C64 C 0.6689(4) 0.8313(4) 0.1092(4) 0.080(2) Uani 1 1 d . . . . .
C65 C 0.7907(4) 0.8257(5) 0.1337(3) 0.085(2) Uani 1 1 d . . . . .
H65A H 0.820207 0.876794 0.136470 0.102 Uiso 1 1 calc R U . . .
H65B H 0.786549 0.802412 0.094088 0.102 Uiso 1 1 calc R U . . .
C66 C 0.8327(4) 0.7984(5) 0.1765(4) 0.101(3) Uani 1 1 d . . . . .
H66A H 0.882864 0.803524 0.166060 0.151 Uiso 1 1 calc R U . . .
H66B H 0.801023 0.748682 0.175958 0.151 Uiso 1 1 calc R U . . .
H66C H 0.841463 0.825022 0.215201 0.151 Uiso 1 1 calc R U . . .
C67 C 0.2804(4) 1.0124(3) 0.2061(3) 0.0568(16) Uani 1 1 d . . . . .
C68 C 0.3103(4) 0.9887(4) 0.2508(3) 0.071(2) Uani 1 1 d D . . . .
C69 C 0.2950(4) 1.0174(4) 0.3019(3) 0.0695(19) Uani 1 1 d D . . . .
C70 C 0.2545(4) 1.0572(3) 0.2869(3) 0.0569(16) Uani 1 1 d . . . . .
C73 C 0.3210(5) 1.0100(5) 0.3633(3) 0.090(3) Uani 1 1 d D . . . .
H73A H 0.277534 1.002160 0.384616 0.108 Uiso 1 1 calc R U . . .
H73B H 0.333986 0.968405 0.362200 0.108 Uiso 1 1 calc R U . . .
C74 C 0.3908(7) 1.0738(6) 0.3948(4) 0.134(4) Uani 1 1 d D . . . .
H74A H 0.432693 1.083877 0.372352 0.200 Uiso 1 1 calc R U . . .
H74B H 0.408752 1.065157 0.432639 0.200 Uiso 1 1 calc R U . . .
H74C H 0.376461 1.114035 0.400009 0.200 Uiso 1 1 calc R U . . .
C75 C 0.2217(4) 1.0953(3) 0.3240(3) 0.0579(17) Uani 1 1 d . . . . .
C76 C 0.2373(4) 1.1661(3) 0.3380(3) 0.0589(17) Uani 1 1 d D . . . .
C77 C 0.1928(4) 1.1730(3) 0.3804(3) 0.0603(17) Uani 1 1 d D . . . .
C78 C 0.1502(4) 1.1047(3) 0.3896(2) 0.0555(16) Uani 1 1 d . . . . .
C79 C 0.2949(4) 1.2248(4) 0.3154(3) 0.0703(19) Uani 1 1 d D . . . .
H79A H 0.299311 1.206556 0.276262 0.084 Uiso 1 1 calc R U . . .
H79B H 0.274413 1.261456 0.311718 0.084 Uiso 1 1 calc R U . . .
C80 C 0.3744(5) 1.2579(6) 0.3523(4) 0.126(4) Uani 1 1 d D . . . .
H80A H 0.408795 1.294908 0.334476 0.189 Uiso 1 1 calc R U . . .
H80B H 0.395506 1.222175 0.355923 0.189 Uiso 1 1 calc R U . . .
H80C H 0.371111 1.278114 0.390610 0.189 Uiso 1 1 calc R U . . .
C81 C 0.1939(4) 1.2404(3) 0.4100(3) 0.074(2) Uani 1 1 d D . . . .
H81A H 0.140152 1.233645 0.413860 0.088 Uiso 1 1 calc R U . . .
H81B H 0.212697 1.276733 0.385766 0.088 Uiso 1 1 calc R U . . .
C82 C 0.2463(5) 1.2662(4) 0.4700(3) 0.099(3) Uani 1 1 d D . . . .
H82A H 0.299295 1.271688 0.466606 0.148 Uiso 1 1 calc R U . . .
H82B H 0.225751 1.231980 0.495079 0.148 Uiso 1 1 calc R U . . .
H82C H 0.247058 1.311481 0.486677 0.148 Uiso 1 1 calc R U . . .
C83 C 0.0987(4) 1.0766(4) 0.4288(2) 0.0561(16) Uani 1 1 d . . . . .
C84 C 0.0420(4) 1.0999(4) 0.5079(3) 0.0654(18) Uani 1 1 d . . . . .
H84A H 0.065852 1.073868 0.530412 0.078 Uiso 1 1 calc R U . . .
H84B H -0.012711 1.068348 0.491014 0.078 Uiso 1 1 calc R U . . .
C85 C 0.0455(5) 1.1635(4) 0.5457(3) 0.081(2) Uani 1 1 d . . . . .
H85A H 0.017164 1.186152 0.523850 0.121 Uiso 1 1 calc R U . . .
H85B H 0.099973 1.196454 0.558910 0.121 Uiso 1 1 calc R U . . .
H85C H 0.021596 1.149684 0.579146 0.121 Uiso 1 1 calc R U . . .
C86 C 0.0439(4) 0.9861(3) 0.6932(2) 0.0553(16) Uani 1 1 d . . . . .
H86 H 0.061421 1.034316 0.690297 0.066 Uiso 1 1 calc R U . . .
C87 C 0.0663(4) 0.9427(3) 0.6596(2) 0.0562(16) Uani 1 1 d . . . . .
C88 C -0.0067(4) 0.8473(3) 0.6986(2) 0.0552(16) Uani 1 1 d . . . . .
C89 C -0.0284(4) 0.8922(3) 0.7342(3) 0.0575(16) Uani 1 1 d . . . . .
H89 H -0.061113 0.874289 0.760997 0.069 Uiso 1 1 calc R U . . .
C90 C -0.0227(4) 1.0080(3) 0.7706(3) 0.0611(17) Uani 1 1 d . . . . .
H90A H 0.023544 1.037286 0.799690 0.092 Uiso 1 1 calc R U . . .
H90B H -0.064438 0.980425 0.789639 0.092 Uiso 1 1 calc R U . . .
H90C H -0.040125 1.037943 0.748708 0.092 Uiso 1 1 calc R U . . .
C91 C 0.1159(4) 0.9654(4) 0.6179(3) 0.0594(17) Uani 1 1 d . . . . .
C92 C 0.1597(4) 1.0308(4) 0.6058(3) 0.0728(19) Uani 1 1 d D . . . .
C93 C 0.1914(4) 1.0187(4) 0.5564(3) 0.075(2) Uani 1 1 d D . . . .
C94 C 0.1675(4) 0.9479(4) 0.5405(3) 0.072(2) Uani 1 1 d . . . . .
C95 C 0.1747(4) 1.1033(4) 0.6379(3) 0.083(2) Uani 1 1 d D . . . .
H95A H 0.198501 1.139094 0.614263 0.100 Uiso 1 1 calc R U . . .
H95B H 0.124684 1.104980 0.644312 0.100 Uiso 1 1 calc R U . . .
C96 C 0.2282(5) 1.1192(5) 0.6949(4) 0.113(3) Uani 1 1 d D . . . .
H96A H 0.273361 1.108876 0.689115 0.170 Uiso 1 1 calc R U . . .
H96B H 0.200283 1.090243 0.721178 0.170 Uiso 1 1 calc R U . . .
H96C H 0.245782 1.168898 0.711470 0.170 Uiso 1 1 calc R U . . .
C97 C 0.2438(4) 1.0734(4) 0.5258(3) 0.089(2) Uani 1 1 d D . . . .
H97A H 0.239117 1.052181 0.485387 0.107 Uiso 1 1 calc R U . . .
H97B H 0.226966 1.112671 0.525331 0.107 Uiso 1 1 calc R U . . .
C98 C 0.3279(5) 1.1011(7) 0.5563(4) 0.139(4) Uani 1 1 d D . . . .
H98A H 0.359734 1.140746 0.539582 0.208 Uiso 1 1 calc R U . . .
H98B H 0.346985 1.063859 0.551590 0.208 Uiso 1 1 calc R U . . .
H98C H 0.331451 1.116748 0.597447 0.208 Uiso 1 1 calc R U . . .
C99 C 0.1730(4) 0.9063(4) 0.4901(3) 0.073(2) Uani 1 1 d . . . . .
C100 C 0.1987(6) 0.8538(5) 0.4818(3) 0.102(3) Uani 1 1 d D . . . .
C101 C 0.1849(6) 0.8283(4) 0.4207(3) 0.096(3) Uani 1 1 d D . . . .
C102 C 0.1523(4) 0.8679(4) 0.3942(3) 0.0693(19) Uani 1 1 d . . . . .
C107 C 0.1258(4) 0.8699(4) 0.3349(3) 0.0641(18) Uani 1 1 d . . . . .
C108 C 0.1054(5) 0.8212(4) 0.2361(3) 0.079(2) Uani 1 1 d . . . . .
H10A H 0.109438 0.868301 0.230091 0.094 Uiso 1 1 calc R U . . .
H10B H 0.136952 0.806924 0.211295 0.094 Uiso 1 1 calc R U . . .
C109 C 0.0247(5) 0.7716(4) 0.2202(4) 0.093(2) Uani 1 1 d . . . . .
H10C H 0.006751 0.767207 0.178765 0.140 Uiso 1 1 calc R U . . .
H10D H -0.007306 0.788332 0.241982 0.140 Uiso 1 1 calc R U . . .
H10E H 0.020240 0.725786 0.228911 0.140 Uiso 1 1 calc R U . . .
C110 C -0.0301(4) 0.7739(3) 0.7046(2) 0.0526(15) Uani 1 1 d . . . . .
C111 C -0.0083(4) 0.7232(3) 0.6800(3) 0.0628(17) Uani 1 1 d D . . . .
C112 C -0.0375(4) 0.6651(3) 0.7074(3) 0.0621(17) Uani 1 1 d D . . . .
C113 C -0.0753(4) 0.6816(3) 0.7491(3) 0.0617(17) Uani 1 1 d . . . . .
C114 C 0.0395(4) 0.7285(4) 0.6325(3) 0.074(2) Uani 1 1 d D . . . .
H11A H 0.084978 0.774279 0.641625 0.089 Uiso 1 1 calc R U . . .
H11B H 0.059459 0.691216 0.631659 0.089 Uiso 1 1 calc R U . . .
C115 C -0.0061(5) 0.7219(5) 0.5730(3) 0.094(2) Uani 1 1 d D . . . .
H11C H 0.027660 0.725348 0.544406 0.141 Uiso 1 1 calc R U . . .
H11D H -0.024642 0.759588 0.573040 0.141 Uiso 1 1 calc R U . . .
H11E H -0.050810 0.676378 0.563293 0.141 Uiso 1 1 calc R U . . .
C116 C -0.0316(5) 0.5948(3) 0.6942(3) 0.077(2) Uani 1 1 d D . . . .
H11F H -0.038322 0.571560 0.728407 0.093 Uiso 1 1 calc R U . . .
H11G H 0.020865 0.602595 0.685985 0.093 Uiso 1 1 calc R U . . .
C117 C -0.0931(6) 0.5469(5) 0.6426(5) 0.140(4) Uani 1 1 d D . . . .
H11H H -0.086469 0.569689 0.608654 0.209 Uiso 1 1 calc R U . . .
H11I H -0.145114 0.537764 0.651140 0.209 Uiso 1 1 calc R U . . .
H11J H -0.087176 0.502464 0.634929 0.209 Uiso 1 1 calc R U . . .
C118 C -0.1115(4) 0.6430(3) 0.7931(3) 0.0588(16) Uani 1 1 d . . . . .
C119 C -0.1855(4) 0.6214(3) 0.8048(3) 0.0637(17) Uani 1 1 d D . . . .
C120 C -0.1880(4) 0.5850(3) 0.8521(3) 0.0637(18) Uani 1 1 d D . . . .
C121 C -0.1141(4) 0.5861(3) 0.8677(3) 0.0563(16) Uani 1 1 d . . . . .
C122 C -0.2520(4) 0.6321(4) 0.7713(3) 0.079(2) Uani 1 1 d D . . . .
H12A H -0.235769 0.682740 0.770129 0.095 Uiso 1 1 calc R U . . .
H12B H -0.296515 0.617660 0.791902 0.095 Uiso 1 1 calc R U . . .
C123 C -0.2789(6) 0.5917(6) 0.7102(5) 0.142(4) Uani 1 1 d D . . . .
H12C H -0.321645 0.601475 0.690795 0.213 Uiso 1 1 calc R U . . .
H12D H -0.297032 0.541386 0.710939 0.213 Uiso 1 1 calc R U . . .
H12E H -0.235446 0.606151 0.689272 0.213 Uiso 1 1 calc R U . . .
C124 C -0.2578(4) 0.5513(4) 0.8792(4) 0.082(2) Uani 1 1 d D . . . .
H12F H -0.240072 0.551205 0.920292 0.098 Uiso 1 1 calc R U . . .
H12G H -0.289678 0.579323 0.877794 0.098 Uiso 1 1 calc R U . . .
C125 C -0.3073(6) 0.4773(5) 0.8493(6) 0.154(5) Uani 1 1 d D . . . .
H12H H -0.323508 0.476895 0.808345 0.231 Uiso 1 1 calc R U . . .
H12I H -0.353574 0.458157 0.866897 0.231 Uiso 1 1 calc R U . . .
H12J H -0.277226 0.448455 0.853192 0.231 Uiso 1 1 calc R U . . .
C126 C -0.0798(4) 0.5577(3) 0.9108(3) 0.0535(16) Uani 1 1 d . . . . .
C127 C -0.1000(4) 0.4898(3) 0.9863(3) 0.0527(15) Uani 1 1 d . . . . .
H12K H -0.059014 0.525920 1.016631 0.063 Uiso 1 1 calc R U . . .
H12L H -0.077533 0.459270 0.967594 0.063 Uiso 1 1 calc R U . . .
C128 C -0.1677(4) 0.4474(3) 1.0117(3) 0.0622(17) Uani 1 1 d . . . . .
H12M H -0.208619 0.413087 0.980945 0.093 Uiso 1 1 calc R U . . .
H12N H -0.188190 0.478483 1.031170 0.093 Uiso 1 1 calc R U . . .
H12O H -0.150721 0.422725 1.039644 0.093 Uiso 1 1 calc R U . . .
N7 N 0.2349(3) 1.0094(3) 0.0491(2) 0.0592(14) Uani 1 1 d . . . . .
N8 N 0.3071(3) 0.9538(3) 0.1240(2) 0.0594(14) Uani 1 1 d . . . . .
N9 N 0.3822(3) 0.8768(3) 0.0895(3) 0.0692(15) Uani 1 1 d . . . . .
H9 H 0.390691 0.893037 0.126674 0.083 Uiso 1 1 calc R U . . .
N10 N 0.5440(3) 0.8367(3) 0.0836(3) 0.0693(15) Uani 1 1 d . . . . .
H10 H 0.557717 0.857873 0.054266 0.083 Uiso 1 1 calc R U . . .
N11 N 0.2467(3) 1.0542(3) 0.2289(2) 0.0542(13) Uani 1 1 d . . . . .
H11 H 0.223509 1.075945 0.208923 0.065 Uiso 1 1 calc R U . . .
N12 N 0.1691(3) 1.0595(3) 0.35530(19) 0.0549(13) Uani 1 1 d . . . . .
H12 H 0.149955 1.013795 0.353612 0.066 Uiso 1 1 calc R U . . .
N13 N -0.0033(3) 0.9597(3) 0.7305(2) 0.0550(13) Uani 1 1 d . . . . .
N14 N 0.0385(3) 0.8729(3) 0.66089(19) 0.0547(13) Uani 1 1 d . . . . .
H14 H 0.050311 0.844899 0.637015 0.066 Uiso 1 1 calc R U . . .
N15 N 0.1215(3) 0.9158(3) 0.5786(2) 0.0670(15) Uani 1 1 d . . . . .
H15 H 0.099210 0.870255 0.577585 0.080 Uiso 1 1 calc R U . . .
N16 N 0.1453(3) 0.9143(3) 0.4361(2) 0.0674(15) Uani 1 1 d . . . . .
H16 H 0.125634 0.945199 0.429387 0.081 Uiso 1 1 calc R U . . .
N17 N -0.0713(3) 0.7476(2) 0.7463(2) 0.0576(13) Uani 1 1 d . . . . .
H17 H -0.091986 0.769945 0.768045 0.069 Uiso 1 1 calc R U . . .
N18 N -0.0687(3) 0.6213(2) 0.8311(2) 0.0527(13) Uani 1 1 d . . . . .
H18 H -0.019436 0.628725 0.831912 0.063 Uiso 1 1 calc R U . . .
O5 O 0.6919(2) 0.8591(3) 0.0687(2) 0.0862(15) Uani 1 1 d . . . . .
O6 O 0.7141(2) 0.8120(3) 0.1459(2) 0.0809(14) Uani 1 1 d . . . . .
O7 O 0.0706(3) 1.0138(3) 0.43165(17) 0.0650(12) Uani 1 1 d . . . . .
O8 O 0.0856(3) 1.1251(2) 0.46229(17) 0.0643(12) Uani 1 1 d . . . . .
O9 O 0.0959(3) 0.9100(2) 0.32237(17) 0.0685(12) Uani 1 1 d . . . . .
O10 O 0.1358(3) 0.8239(2) 0.29699(19) 0.0756(13) Uani 1 1 d . . . . .
O11 O -0.0120(2) 0.56377(19) 0.91725(18) 0.0563(10) Uani 1 1 d . . . . .
O12 O -0.1305(2) 0.52301(19) 0.94334(18) 0.0564(11) Uani 1 1 d . . . . .
C60 C 0.4090(8) 0.7777(13) 0.1810(7) 0.089(7) Uani 0.45(3) 1 d D U P A 1
H60A H 0.427842 0.777793 0.221933 0.107 Uiso 0.45(3) 1 calc R U P A 1
H60B H 0.392211 0.816801 0.179249 0.107 Uiso 0.45(3) 1 calc R U P A 1
C61 C 0.3421(12) 0.7086(11) 0.1547(12) 0.088(7) Uani 0.45(3) 1 d D U P A 1
H61A H 0.308680 0.692662 0.183044 0.132 Uiso 0.45(3) 1 calc R U P A 1
H61B H 0.362573 0.673608 0.143274 0.132 Uiso 0.45(3) 1 calc R U P A 1
H61C H 0.311678 0.714633 0.120682 0.132 Uiso 0.45(3) 1 calc R U P A 1
C71 C 0.3371(11) 0.9285(9) 0.2385(13) 0.049(7) Uani 0.42(2) 1 d D . P B 1
H71A H 0.328122 0.899102 0.268939 0.059 Uiso 0.42(2) 1 calc R U P B 1
H71B H 0.309363 0.898452 0.200643 0.059 Uiso 0.42(2) 1 calc R U P B 1
C72 C 0.4236(9) 0.9665(8) 0.2387(7) 0.059(6) Uani 0.42(2) 1 d D . P B 1
H72A H 0.430909 0.994953 0.208182 0.088 Uiso 0.42(2) 1 calc R U P B 1
H72B H 0.446307 0.932038 0.231882 0.088 Uiso 0.42(2) 1 calc R U P B 1
H72C H 0.449407 0.996890 0.276188 0.088 Uiso 0.42(2) 1 calc R U P B 1
C103 C 0.2582(10) 0.8455(9) 0.5301(7) 0.065(6) Uani 0.41(2) 1 d D U P C 1
H10F H 0.303414 0.843149 0.514431 0.078 Uiso 0.41(2) 1 calc R U P C 1
H10G H 0.277189 0.885404 0.562593 0.078 Uiso 0.41(2) 1 calc R U P C 1
C104 C 0.2121(13) 0.7761(11) 0.5501(10) 0.112(9) Uani 0.41(2) 1 d D U P C 1
H10H H 0.213252 0.736670 0.524307 0.169 Uiso 0.41(2) 1 calc R U P C 1
H10I H 0.158036 0.770339 0.549045 0.169 Uiso 0.41(2) 1 calc R U P C 1
H10J H 0.235930 0.777221 0.589539 0.169 Uiso 0.41(2) 1 calc R U P C 1
C105 C 0.2141(10) 0.7761(7) 0.3926(7) 0.115(7) Uani 0.72(2) 1 d D U P D 1
H10K H 0.257745 0.773382 0.418598 0.138 Uiso 0.72(2) 1 calc R U P D 1
H10L H 0.230424 0.787848 0.355682 0.138 Uiso 0.72(2) 1 calc R U P D 1
C106 C 0.1375(11) 0.7061(9) 0.3828(7) 0.155(7) Uani 0.72(2) 1 d D U P D 1
H10M H 0.098509 0.707652 0.352185 0.232 Uiso 0.72(2) 1 calc R U P D 1
H10N H 0.116781 0.701576 0.418593 0.232 Uiso 0.72(2) 1 calc R U P D 1
H10O H 0.149954 0.665734 0.371458 0.232 Uiso 0.72(2) 1 calc R U P D 1
C1A C 0.3021(14) 0.8612(15) 0.5562(13) 0.236(15) Uani 0.59(2) 1 d D U P C 2
H1AA H 0.318022 0.842497 0.589350 0.354 Uiso 0.59(2) 1 calc R U P C 2
H1AB H 0.307199 0.909030 0.569187 0.354 Uiso 0.59(2) 1 calc R U P C 2
H1AC H 0.335414 0.861633 0.527731 0.354 Uiso 0.59(2) 1 calc R U P C 2
C1B C 0.271(2) 0.792(3) 0.379(3) 0.26(4) Uani 0.28(2) 1 d D U P D 2
H1BA H 0.282348 0.758271 0.354025 0.385 Uiso 0.28(2) 1 d R U P D 2
H1BB H 0.307998 0.808041 0.415775 0.385 Uiso 0.28(2) 1 d R U P D 2
H1BC H 0.276748 0.832901 0.360085 0.385 Uiso 0.28(2) 1 d R U P D 2
C60A C 0.4050(7) 0.7383(10) 0.1724(6) 0.076(6) Uani 0.55(3) 1 d D U P A 2
H60C H 0.423039 0.709928 0.196486 0.091 Uiso 0.55(3) 1 calc R U P A 2
H60D H 0.388165 0.768525 0.197653 0.091 Uiso 0.55(3) 1 calc R U P A 2
C61A C 0.3365(8) 0.6900(10) 0.1264(10) 0.089(6) Uani 0.55(3) 1 d D U P A 2
H61D H 0.351491 0.656695 0.103911 0.133 Uiso 0.55(3) 1 calc R U P A 2
H61E H 0.320773 0.717741 0.100903 0.133 Uiso 0.55(3) 1 calc R U P A 2
H61F H 0.292952 0.664309 0.144700 0.133 Uiso 0.55(3) 1 calc R U P A 2
C71A C 0.3686(11) 0.9536(10) 0.2540(10) 0.066(7) Uani 0.58(2) 1 d D . P B 2
H71C H 0.401363 0.966233 0.224269 0.080 Uiso 0.58(2) 1 calc R U P B 2
H71D H 0.402994 0.969287 0.292395 0.080 Uiso 0.58(2) 1 calc R U P B 2
C72A C 0.3222(9) 0.8760(10) 0.2439(6) 0.097(6) Uani 0.58(2) 1 d D . P B 2
H72D H 0.290613 0.860736 0.204981 0.145 Uiso 0.58(2) 1 calc R U P B 2
H72E H 0.287939 0.864441 0.272343 0.145 Uiso 0.58(2) 1 calc R U P B 2
H72F H 0.357582 0.852117 0.247837 0.145 Uiso 0.58(2) 1 calc R U P B 2
C132 C 0.2170(9) 0.8147(8) 0.5288(6) 0.089(5) Uani 0.59(2) 1 d D U P C 2
H13A H 0.182520 0.810566 0.557544 0.107 Uiso 0.59(2) 1 calc R U P C 2
H13B H 0.211173 0.767186 0.511902 0.107 Uiso 0.59(2) 1 calc R U P C 2
C133 C 0.1833(16) 0.7565(11) 0.3910(11) 0.047(9) Uani 0.28(2) 1 d D U P D 2
H13C H 0.143668 0.735004 0.355238 0.057 Uiso 0.28(2) 1 calc R U P D 2
H13D H 0.177437 0.722226 0.417512 0.057 Uiso 0.28(2) 1 calc R U P D 2
C1 C 0.9998(3) 0.7242(3) -0.0106(2) 0.0466(14) Uani 1 1 d . . . . .
H1 H 1.052830 0.730695 -0.007169 0.056 Uiso 1 1 calc R U . . .
C2 C 0.9536(3) 0.6863(3) 0.0254(2) 0.0401(13) Uani 1 1 d . . . . .
C3 C 0.8484(3) 0.7057(3) -0.0183(3) 0.0483(15) Uani 1 1 d . . . . .
C4 C 0.8956(3) 0.7440(3) -0.0545(2) 0.0469(14) Uani 1 1 d . . . . .
H4 H 0.874855 0.764704 -0.082129 0.056 Uiso 1 1 calc R U . . .
C5 C 0.9819(3) 0.6554(3) 0.0697(2) 0.0421(13) Uani 1 1 d . . . . .
C6 C 1.0534(3) 0.6533(3) 0.0895(2) 0.0466(14) Uani 1 1 d . . . . .
C7 C 1.0413(3) 0.6101(3) 0.1320(2) 0.0497(15) Uani 1 1 d . . . . .
C8 C 0.9634(3) 0.5862(3) 0.1364(2) 0.0479(14) Uani 1 1 d . . . . .
C9 C 1.1300(3) 0.6875(3) 0.0689(3) 0.0526(15) Uani 1 1 d . . . . .
H9A H 1.164281 0.663666 0.080385 0.063 Uiso 1 1 calc R U . . .
H9B H 1.119544 0.680848 0.026266 0.063 Uiso 1 1 calc R U . . .
C10 C 1.1721(4) 0.7651(3) 0.0929(3) 0.0692(18) Uani 1 1 d . . . . .
H10P H 1.139444 0.789479 0.080403 0.104 Uiso 1 1 calc R U . . .
H10Q H 1.221276 0.783962 0.078751 0.104 Uiso 1 1 calc R U . . .
H10R H 1.182990 0.772218 0.135161 0.104 Uiso 1 1 calc R U . . .
C11 C 1.1038(4) 0.5958(3) 0.1692(3) 0.0584(16) Uani 1 1 d . . . . .
H11K H 1.078694 0.551133 0.183153 0.070 Uiso 1 1 calc R U . . .
H11L H 1.140635 0.589888 0.145012 0.070 Uiso 1 1 calc R U . . .
C12 C 1.1485(5) 0.6524(5) 0.2198(3) 0.105(3) Uani 1 1 d . . . . .
H12P H 1.168611 0.697711 0.206836 0.158 Uiso 1 1 calc R U . . .
H12Q H 1.192120 0.643376 0.238624 0.158 Uiso 1 1 calc R U . . .
H12R H 1.114186 0.653361 0.247249 0.158 Uiso 1 1 calc R U . . .
C13 C 0.9179(3) 0.5346(3) 0.1681(2) 0.0524(15) Uani 1 1 d . . . . .
C14 C 0.8637(4) 0.5353(3) 0.2022(3) 0.0643(18) Uani 1 1 d D . . . .
C15 C 0.8346(4) 0.4700(4) 0.2204(3) 0.0627(17) Uani 1 1 d D . . . .
C16 C 0.8718(3) 0.4306(3) 0.1969(3) 0.0559(16) Uani 1 1 d . . . . .
C17 C 0.8424(5) 0.5968(4) 0.2184(3) 0.083(2) Uani 1 1 d D . . . .
H17A H 0.858181 0.629724 0.190991 0.099 Uiso 1 1 calc R U . . .
H17B H 0.785195 0.579612 0.215194 0.099 Uiso 1 1 calc R U . . .
C18 C 0.8815(11) 0.6354(8) 0.2792(6) 0.222(8) Uani 1 1 d D . . . .
H18A H 0.883847 0.683221 0.283171 0.333 Uiso 1 1 calc R U . . .
H18B H 0.934504 0.637238 0.286971 0.333 Uiso 1 1 calc R U . . .
H18C H 0.851630 0.610720 0.306704 0.333 Uiso 1 1 calc R U . . .
C19 C 0.7718(4) 0.4465(4) 0.2567(3) 0.084(2) Uani 1 1 d D . . . .
H19A H 0.769574 0.488080 0.279274 0.101 Uiso 1 1 calc R U . . .
H19B H 0.784907 0.418672 0.284183 0.101 Uiso 1 1 calc R U . . .
C20 C 0.6924(5) 0.4020(5) 0.2184(5) 0.132(4) Uani 1 1 d D . . . .
H20A H 0.685534 0.424238 0.185184 0.199 Uiso 1 1 calc R U . . .
H20B H 0.651143 0.398257 0.240670 0.199 Uiso 1 1 calc R U . . .
H20C H 0.689688 0.355062 0.204953 0.199 Uiso 1 1 calc R U . . .
C21 C 0.8692(4) 0.3609(3) 0.1994(3) 0.0606(17) Uani 1 1 d . . . . .
C22 C 0.8111(5) 0.2556(4) 0.2365(3) 0.085(2) Uani 1 1 d . . . . .
H22A H 0.863322 0.255613 0.247884 0.103 Uiso 1 1 calc R U . . .
H22B H 0.785184 0.222859 0.199475 0.103 Uiso 1 1 calc R U . . .
C23 C 0.7627(5) 0.2342(4) 0.2828(4) 0.102(3) Uani 1 1 d . . . . .
H23A H 0.711264 0.234339 0.270771 0.154 Uiso 1 1 calc R U . . .
H23B H 0.788915 0.267481 0.318970 0.154 Uiso 1 1 calc R U . . .
H23C H 0.756756 0.187044 0.288729 0.154 Uiso 1 1 calc R U . . .
C24 C 0.7713(3) 0.7017(3) -0.0204(3) 0.0572(17) Uani 1 1 d . . . . .
C25 C 0.7157(4) 0.6749(4) 0.0132(3) 0.076(2) Uani 1 1 d D . . . .
C26 C 0.6524(4) 0.6937(4) -0.0043(4) 0.081(2) Uani 1 1 d D . . . .
C27 C 0.6727(4) 0.7318(4) -0.0479(3) 0.079(2) Uani 1 1 d . . . . .
C28 C 0.7201(5) 0.6334(4) 0.0607(4) 0.097(3) Uani 1 1 d D . . . .
H28A H 0.773293 0.654690 0.084186 0.116 Uiso 1 1 calc R U . . .
H28B H 0.683274 0.635759 0.086190 0.116 Uiso 1 1 calc R U . . .
C29 C 0.7013(6) 0.5601(4) 0.0375(6) 0.148(5) Uani 1 1 d D . . . .
H29A H 0.737138 0.557630 0.011817 0.221 Uiso 1 1 calc R U . . .
H29B H 0.647649 0.538225 0.015897 0.221 Uiso 1 1 calc R U . . .
H29C H 0.706359 0.535212 0.069355 0.221 Uiso 1 1 calc R U . . .
C30 C 0.5771(4) 0.6742(4) 0.0179(4) 0.101(3) Uani 1 1 d D . . . .
H30A H 0.586448 0.670432 0.059161 0.122 Uiso 1 1 calc R U . . .
H30B H 0.557531 0.711402 0.014716 0.122 Uiso 1 1 calc R U . . .
C31 C 0.5176(6) 0.6064(5) -0.0152(7) 0.189(7) Uani 1 1 d D . . . .
H31A H 0.489582 0.614938 -0.049226 0.284 Uiso 1 1 calc R U . . .
H31B H 0.480712 0.583636 0.009198 0.284 Uiso 1 1 calc R U . . .
H31C H 0.543231 0.575931 -0.027549 0.284 Uiso 1 1 calc R U . . .
C32 C 0.6292(4) 0.7705(5) -0.0776(4) 0.086(2) Uani 1 1 d . . . . .
C33 C 0.6036(6) 0.7663(7) -0.1350(4) 0.128(4) Uani 1 1 d . . . . .
C34 C 0.5686(5) 0.8126(7) -0.1391(5) 0.124(4) Uani 1 1 d D . . . .
C35 C 0.5782(4) 0.8476(5) -0.0853(4) 0.083(2) Uani 1 1 d . . . . .
C36 C 0.6098(7) 0.7190(7) -0.1852(5) 0.135(4) Uani 1 1 d . . . . .
H36A H 0.600512 0.736081 -0.221445 0.162 Uiso 1 1 calc R U . . .
H36B H 0.662913 0.719655 -0.179996 0.162 Uiso 1 1 calc R U . . .
C37 C 0.5543(6) 0.6496(8) -0.1887(7) 0.187(7) Uani 1 1 d . . . . .
H37A H 0.549686 0.621706 -0.226066 0.281 Uiso 1 1 calc R U . . .
H37B H 0.503634 0.650399 -0.184896 0.281 Uiso 1 1 calc R U . . .
H37C H 0.571112 0.628587 -0.157609 0.281 Uiso 1 1 calc R U . . .
C40 C 0.5561(4) 0.8995(5) -0.0594(5) 0.087(3) Uani 1 1 d . . . . .
C41 C 0.4817(4) 0.9672(4) -0.0781(4) 0.099(3) Uani 1 1 d . . . . .
H41A H 0.522460 1.012088 -0.056461 0.119 Uiso 1 1 calc R U . . .
H41B H 0.446674 0.944938 -0.051746 0.119 Uiso 1 1 calc R U . . .
C42 C 0.4369(5) 0.9800(4) -0.1279(5) 0.120(4) Uani 1 1 d . . . . .
H42A H 0.472004 1.002409 -0.153542 0.181 Uiso 1 1 calc R U . . .
H42B H 0.412335 1.010858 -0.114182 0.181 Uiso 1 1 calc R U . . .
H42C H 0.396543 0.935325 -0.148977 0.181 Uiso 1 1 calc R U . . .
C129 C 1.0181(3) 0.7943(3) -0.0874(2) 0.0512(15) Uani 1 1 d . . . . .
H12S H 1.062833 0.833530 -0.063162 0.077 Uiso 1 1 calc R U . . .
H12T H 0.987357 0.812574 -0.112045 0.077 Uiso 1 1 calc R U . . .
H12U H 1.036590 0.765224 -0.111614 0.077 Uiso 1 1 calc R U . . .
N1 N 0.9688(2) 0.7513(2) -0.05018(18) 0.0420(11) Uani 1 1 d . . . . .
N2 N 0.8781(2) 0.6756(2) 0.01987(19) 0.0429(11) Uani 1 1 d . . . . .
H2 H 0.848311 0.649120 0.041110 0.051 Uiso 1 1 calc R U . . .
N3 N 0.9290(3) 0.6151(2) 0.09922(19) 0.0446(11) Uani 1 1 d . . . . .
H3 H 0.879686 0.608819 0.094788 0.054 Uiso 1 1 calc R U . . .
N4 N 0.9228(3) 0.4713(2) 0.1657(2) 0.0520(12) Uani 1 1 d . . . . .
H4A H 0.953844 0.458363 0.147087 0.062 Uiso 1 1 calc R U . . .
N5 N 0.7422(3) 0.7366(3) -0.0573(2) 0.0586(14) Uani 1 1 d . . . . .
H5 H 0.766374 0.758738 -0.083129 0.070 Uiso 1 1 calc R U . . .
N6 N 0.6177(3) 0.8201(3) -0.0476(3) 0.0723(17) Uani 1 1 d . . . . .
H6 H 0.632172 0.834049 -0.010035 0.087 Uiso 1 1 calc R U . . .
O1 O 0.9072(3) 0.3354(2) 0.17485(19) 0.0637(11) Uani 1 1 d . . . . .
O2 O 0.8176(3) 0.3269(2) 0.2308(2) 0.0762(13) Uani 1 1 d . . . . .
O3 O 0.5676(3) 0.9220(3) -0.0073(3) 0.0864(16) Uani 1 1 d . . . . .
O4 O 0.5164(3) 0.9223(3) -0.0989(2) 0.0946(17) Uani 1 1 d . . . . .
C38 C 0.5416(6) 0.8414(6) -0.1926(5) 0.070(4) Uani 0.670(18) 1 d D U P E 1
H38A H 0.551579 0.891521 -0.181968 0.084 Uiso 0.670(18) 1 calc R U P E 1
H38B H 0.568694 0.835881 -0.224640 0.084 Uiso 0.670(18) 1 calc R U P E 1
C39 C 0.4565(7) 0.7971(7) -0.2087(6) 0.099(5) Uani 0.670(18) 1 d D U P E 1
H39A H 0.434608 0.810019 -0.243114 0.149 Uiso 0.670(18) 1 calc R U P E 1
H39B H 0.430787 0.804515 -0.176780 0.149 Uiso 0.670(18) 1 calc R U P E 1
H39C H 0.448023 0.747592 -0.216933 0.149 Uiso 0.670(18) 1 calc R U P E 1
C38A C 0.5001(14) 0.7851(13) -0.1972(9) 0.091(9) Uani 0.330(18) 1 d D U P E 2
H38C H 0.487719 0.735643 -0.213598 0.110 Uiso 0.330(18) 1 calc R U P E 2
H38D H 0.452016 0.788939 -0.188290 0.110 Uiso 0.330(18) 1 calc R U P E 2
C39A C 0.5339(14) 0.8321(13) -0.2374(10) 0.086(9) Uani 0.330(18) 1 d D U P E 2
H39D H 0.493321 0.825149 -0.270444 0.129 Uiso 0.330(18) 1 calc R U P E 2
H39E H 0.575615 0.821362 -0.251053 0.129 Uiso 0.330(18) 1 calc R U P E 2
H39F H 0.555267 0.880903 -0.217590 0.129 Uiso 0.330(18) 1 calc R U P E 2
C131 C 0.2289(5) 0.9526(5) 0.7962(3) 0.081(2) Uani 1 1 d . . . . .
F4 F 0.2841(3) 1.0178(3) 0.8118(3) 0.1207(18) Uani 1 1 d . . . . .
F5 F 0.2020(3) 0.9410(3) 0.73926(19) 0.1079(15) Uani 1 1 d . . . . .
F6 F 0.2612(3) 0.9073(2) 0.80396(18) 0.0936(13) Uani 1 1 d . . . . .
O16 O 0.0968(3) 0.8679(2) 0.8145(2) 0.0764(13) Uani 1 1 d . . . . .
O17 O 0.1901(3) 0.9476(3) 0.8955(2) 0.1110(19) Uani 1 1 d . . . . .
O18 O 0.1251(4) 0.9929(3) 0.8230(3) 0.1115(19) Uani 1 1 d . . . . .
H18D H 0.159470 1.023048 0.809540 0.167 Uiso 1 1 calc R U . . .
S2 S 0.15161(12) 0.93729(12) 0.83658(8) 0.0855(6) Uani 1 1 d . . . . .
C130 C 0.9881(4) 0.9301(3) 0.0599(3) 0.0569(16) Uani 1 1 d . . . . .
F1 F 1.0316(2) 0.99435(18) 0.05445(16) 0.0752(10) Uani 1 1 d . . . . .
F2 F 0.9370(2) 0.9332(2) 0.09203(17) 0.0792(11) Uani 1 1 d . . . . .
F3 F 0.9465(2) 0.89481(19) 0.00685(17) 0.0752(10) Uani 1 1 d . . . . .
O13 O 1.0911(2) 0.8818(2) 0.04515(18) 0.0638(11) Uani 1 1 d . . . . .
O14 O 0.9892(3) 0.8195(2) 0.09520(19) 0.0689(12) Uani 1 1 d . . . . .
O15 O 1.0897(3) 0.9314(2) 0.14163(18) 0.0634(11) Uani 1 1 d . . . . .
S1 S 1.04651(9) 0.88593(8) 0.08924(7) 0.0550(4) Uani 1 1 d . . . . .
I1 I 0.16428(3) 1.16213(2) 0.16123(2) 0.06822(19) Uani 1 1 d . . . . .
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'
F F 0.0583 0.0400 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I 0.0030 5.4350 '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
N7 C43 C44 118.8(6) . . ?
N7 C43 H43 120.6 . . ?
C44 C43 H43 120.6 . . ?
N8 C44 C43 121.4(6) . . ?
N8 C44 C48 114.8(7) . . ?
C43 C44 C48 123.7(6) . . ?
N8 C45 C46 120.4(6) . . ?
N8 C45 C67 118.7(6) . . ?
C46 C45 C67 120.9(6) . . ?
N7 C46 C45 119.9(6) . . ?
N7 C46 H46 120.0 . . ?
C45 C46 H46 120.0 . . ?
N7 C47 H47A 109.5 . . ?
N7 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
N7 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
N9 C48 C49 108.2(6) . . ?
N9 C48 C44 118.1(6) . . ?
C49 C48 C44 133.7(7) . . ?
C48 C49 C50 105.6(7) . . ?
C48 C49 C52 128.7(6) . . ?
C50 C49 C52 125.6(7) . . ?
C51 C50 C49 108.4(6) . . ?
C51 C50 C54 125.8(7) . . ?
C49 C50 C54 125.8(7) . . ?
N9 C51 C50 107.1(6) . . ?
N9 C51 C56 121.9(7) . . ?
C50 C51 C56 130.8(6) . . ?
C49 C52 C53 112.2(6) . . ?
C49 C52 H52A 109.2 . . ?
C53 C52 H52A 109.2 . . ?
C49 C52 H52B 109.2 . . ?
C53 C52 H52B 109.2 . . ?
H52A C52 H52B 107.9 . . ?
C52 C53 H53A 109.5 . . ?
C52 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
C52 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C50 C54 C55 112.7(5) . . ?
C50 C54 H54A 109.1 . . ?
C55 C54 H54A 109.1 . . ?
C50 C54 H54B 109.1 . . ?
C55 C54 H54B 109.1 . . ?
H54A C54 H54B 107.8 . . ?
C54 C55 H55A 109.5 . . ?
C54 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
C54 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
N10 C56 C57 107.7(7) . . ?
N10 C56 C51 118.6(7) . . ?
C57 C56 C51 133.7(6) . . ?
C56 C57 C58 108.4(6) . . ?
C56 C57 C60 117.0(11) . . ?
C58 C57 C60 132.1(10) . . ?
C56 C57 C60A 129.9(9) . . ?
C58 C57 C60A 119.7(9) . . ?
C59 C58 C57 106.4(7) . . ?
C59 C58 C62 126.1(7) . . ?
C57 C58 C62 127.5(7) . . ?
C58 C59 N10 107.9(6) . . ?
C58 C59 C64 135.0(8) . . ?
N10 C59 C64 116.9(6) . . ?
C58 C62 C63 110.7(11) . . ?
C58 C62 H62A 109.5 . . ?
C63 C62 H62A 109.5 . . ?
C58 C62 H62B 109.5 . . ?
C63 C62 H62B 109.5 . . ?
H62A C62 H62B 108.1 . . ?
C62 C63 H63A 109.5 . . ?
C62 C63 H63B 109.5 . . ?
H63A C63 H63B 109.5 . . ?
C62 C63 H63C 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
O5 C64 O6 122.0(6) . . ?
O5 C64 C59 122.0(7) . . ?
O6 C64 C59 116.1(6) . . ?
O6 C65 C66 109.3(6) . . ?
O6 C65 H65A 109.8 . . ?
C66 C65 H65A 109.8 . . ?
O6 C65 H65B 109.8 . . ?
C66 C65 H65B 109.8 . . ?
H65A C65 H65B 108.3 . . ?
C65 C66 H66A 109.5 . . ?
C65 C66 H66B 109.5 . . ?
H66A C66 H66B 109.5 . . ?
C65 C66 H66C 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C68 C67 N11 107.4(5) . . ?
C68 C67 C45 131.1(6) . . ?
N11 C67 C45 121.4(6) . . ?
C67 C68 C69 107.8(5) . . ?
C67 C68 C71A 130.8(11) . . ?
C69 C68 C71A 119.7(10) . . ?
C67 C68 C71 120.3(12) . . ?
C69 C68 C71 130.6(12) . . ?
C70 C69 C68 107.3(5) . . ?
C70 C69 C73 125.2(6) . . ?
C68 C69 C73 127.5(6) . . ?
N11 C70 C69 107.6(5) . . ?
N11 C70 C75 123.6(5) . . ?
C69 C70 C75 128.8(5) . . ?
C74 C73 C69 112.1(7) . . ?
C74 C73 H73A 109.2 . . ?
C69 C73 H73A 109.2 . . ?
C74 C73 H73B 109.2 . . ?
C69 C73 H73B 109.2 . . ?
H73A C73 H73B 107.9 . . ?
C73 C74 H74A 109.5 . . ?
C73 C74 H74B 109.5 . . ?
H74A C74 H74B 109.5 . . ?
C73 C74 H74C 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
N12 C75 C76 108.2(5) . . ?
N12 C75 C70 119.3(5) . . ?
C76 C75 C70 132.3(5) . . ?
C75 C76 C77 107.4(5) . . ?
C75 C76 C79 126.1(6) . . ?
C77 C76 C79 126.4(6) . . ?
C78 C77 C76 106.3(5) . . ?
C78 C77 C81 127.7(6) . . ?
C76 C77 C81 126.0(6) . . ?
N12 C78 C77 108.0(5) . . ?
N12 C78 C83 118.0(6) . . ?
C77 C78 C83 133.8(6) . . ?
C80 C79 C76 114.2(6) . . ?
C80 C79 H79A 108.7 . . ?
C76 C79 H79A 108.7 . . ?
C80 C79 H79B 108.7 . . ?
C76 C79 H79B 108.7 . . ?
H79A C79 H79B 107.6 . . ?
C79 C80 H80A 109.5 . . ?
C79 C80 H80B 109.5 . . ?
H80A C80 H80B 109.5 . . ?
C79 C80 H80C 109.5 . . ?
H80A C80 H80C 109.5 . . ?
H80B C80 H80C 109.5 . . ?
C77 C81 C82 112.7(6) . . ?
C77 C81 H81A 109.1 . . ?
C82 C81 H81A 109.1 . . ?
C77 C81 H81B 109.1 . . ?
C82 C81 H81B 109.1 . . ?
H81A C81 H81B 107.8 . . ?
C81 C82 H82A 109.5 . . ?
C81 C82 H82B 109.5 . . ?
H82A C82 H82B 109.5 . . ?
C81 C82 H82C 109.5 . . ?
H82A C82 H82C 109.5 . . ?
H82B C82 H82C 109.5 . . ?
O7 C83 O8 123.4(5) . . ?
O7 C83 C78 122.7(6) . . ?
O8 C83 C78 113.9(6) . . ?
O8 C84 C85 106.5(5) . . ?
O8 C84 H84A 110.4 . . ?
C85 C84 H84A 110.4 . . ?
O8 C84 H84B 110.4 . . ?
C85 C84 H84B 110.4 . . ?
H84A C84 H84B 108.6 . . ?
C84 C85 H85A 109.5 . . ?
C84 C85 H85B 109.5 . . ?
H85A C85 H85B 109.5 . . ?
C84 C85 H85C 109.5 . . ?
H85A C85 H85C 109.5 . . ?
H85B C85 H85C 109.5 . . ?
N13 C86 C87 119.2(5) . . ?
N13 C86 H86 120.4 . . ?
C87 C86 H86 120.4 . . ?
N14 C87 C86 121.1(5) . . ?
N14 C87 C91 115.1(5) . . ?
C86 C87 C91 123.6(6) . . ?
N14 C88 C89 119.5(5) . . ?
N14 C88 C110 119.8(5) . . ?
C89 C88 C110 120.7(5) . . ?
N13 C89 C88 120.0(6) . . ?
N13 C89 H89 120.0 . . ?
C88 C89 H89 120.0 . . ?
N13 C90 H90A 109.5 . . ?
N13 C90 H90B 109.5 . . ?
H90A C90 H90B 109.5 . . ?
N13 C90 H90C 109.5 . . ?
H90A C90 H90C 109.5 . . ?
H90B C90 H90C 109.5 . . ?
N15 C91 C92 108.0(5) . . ?
N15 C91 C87 118.6(6) . . ?
C92 C91 C87 133.4(6) . . ?
C91 C92 C93 106.7(6) . . ?
C91 C92 C95 129.0(6) . . ?
C93 C92 C95 124.3(7) . . ?
C94 C93 C92 108.0(6) . . ?
C94 C93 C97 124.6(6) . . ?
C92 C93 C97 127.4(7) . . ?
C93 C94 N15 107.6(6) . . ?
C93 C94 C99 131.6(6) . . ?
N15 C94 C99 120.1(7) . . ?
C96 C95 C92 110.2(7) . . ?
C96 C95 H95A 109.6 . . ?
C92 C95 H95A 109.6 . . ?
C96 C95 H95B 109.6 . . ?
C92 C95 H95B 109.6 . . ?
H95A C95 H95B 108.1 . . ?
C95 C96 H96A 109.5 . . ?
C95 C96 H96B 109.5 . . ?
H96A C96 H96B 109.5 . . ?
C95 C96 H96C 109.5 . . ?
H96A C96 H96C 109.5 . . ?
H96B C96 H96C 109.5 . . ?
C98 C97 C93 110.4(7) . . ?
C98 C97 H97A 109.6 . . ?
C93 C97 H97A 109.6 . . ?
C98 C97 H97B 109.6 . . ?
C93 C97 H97B 109.6 . . ?
H97A C97 H97B 108.1 . . ?
C97 C98 H98A 109.5 . . ?
C97 C98 H98B 109.5 . . ?
H98A C98 H98B 109.5 . . ?
C97 C98 H98C 109.5 . . ?
H98A C98 H98C 109.5 . . ?
H98B C98 H98C 109.5 . . ?
C100 C99 N16 106.3(6) . . ?
C100 C99 C94 133.7(6) . . ?
N16 C99 C94 119.9(5) . . ?
C99 C100 C101 108.6(6) . . ?
C99 C100 C132 125.1(8) . . ?
C101 C100 C132 124.2(8) . . ?
C99 C100 C103 121.2(10) . . ?
C101 C100 C103 126.9(9) . . ?
C102 C101 C100 106.1(6) . . ?
C102 C101 C105 127.9(9) . . ?
C100 C101 C105 125.3(9) . . ?
C102 C101 C133 124.8(12) . . ?
C100 C101 C133 126.8(11) . . ?
N16 C102 C101 108.1(6) . . ?
N16 C102 C107 117.6(5) . . ?
C101 C102 C107 134.4(6) . . ?
O9 C107 O10 124.7(6) . . ?
O9 C107 C102 121.6(6) . . ?
O10 C107 C102 113.7(5) . . ?
C109 C108 O10 110.4(6) . . ?
C109 C108 H10A 109.6 . . ?
O10 C108 H10A 109.6 . . ?
C109 C108 H10B 109.6 . . ?
O10 C108 H10B 109.6 . . ?
H10A C108 H10B 108.1 . . ?
C108 C109 H10C 109.5 . . ?
C108 C109 H10D 109.5 . . ?
H10C C109 H10D 109.5 . . ?
C108 C109 H10E 109.5 . . ?
H10C C109 H10E 109.5 . . ?
H10D C109 H10E 109.5 . . ?
N17 C110 C111 107.6(5) . . ?
N17 C110 C88 120.9(5) . . ?
C111 C110 C88 130.7(5) . . ?
C110 C111 C112 107.4(5) . . ?
C110 C111 C114 127.0(6) . . ?
C112 C111 C114 125.6(6) . . ?
C113 C112 C111 108.0(5) . . ?
C113 C112 C116 124.3(6) . . ?
C111 C112 C116 127.7(6) . . ?
N17 C113 C112 107.3(5) . . ?
N17 C113 C118 121.0(5) . . ?
C112 C113 C118 131.5(5) . . ?
C115 C114 C111 113.5(6) . . ?
C115 C114 H11A 108.9 . . ?
C111 C114 H11A 108.9 . . ?
C115 C114 H11B 108.9 . . ?
C111 C114 H11B 108.9 . . ?
H11A C114 H11B 107.7 . . ?
C114 C115 H11C 109.5 . . ?
C114 C115 H11D 109.5 . . ?
H11C C115 H11D 109.5 . . ?
C114 C115 H11E 109.5 . . ?
H11C C115 H11E 109.5 . . ?
H11D C115 H11E 109.5 . . ?
C112 C116 C117 111.6(6) . . ?
C112 C116 H11F 109.3 . . ?
C117 C116 H11F 109.3 . . ?
C112 C116 H11G 109.3 . . ?
C117 C116 H11G 109.3 . . ?
H11F C116 H11G 108.0 . . ?
C116 C117 H11H 109.5 . . ?
C116 C117 H11I 109.5 . . ?
H11H C117 H11I 109.5 . . ?
C116 C117 H11J 109.5 . . ?
H11H C117 H11J 109.5 . . ?
H11I C117 H11J 109.5 . . ?
N18 C118 C119 108.3(5) . . ?
N18 C118 C113 119.7(6) . . ?
C119 C118 C113 132.0(6) . . ?
C118 C119 C120 107.6(5) . . ?
C118 C119 C122 125.3(6) . . ?
C120 C119 C122 127.0(6) . . ?
C121 C120 C119 106.8(5) . . ?
C121 C120 C124 126.9(6) . . ?
C119 C120 C124 126.3(6) . . ?
N18 C121 C120 107.6(5) . . ?
N18 C121 C126 118.3(5) . . ?
C120 C121 C126 134.0(6) . . ?
C119 C122 C123 113.7(6) . . ?
C119 C122 H12A 108.8 . . ?
C123 C122 H12A 108.8 . . ?
C119 C122 H12B 108.8 . . ?
C123 C122 H12B 108.8 . . ?
H12A C122 H12B 107.7 . . ?
C122 C123 H12C 109.5 . . ?
C122 C123 H12D 109.5 . . ?
H12C C123 H12D 109.5 . . ?
C122 C123 H12E 109.5 . . ?
H12C C123 H12E 109.5 . . ?
H12D C123 H12E 109.5 . . ?
C125 C124 C120 112.1(7) . . ?
C125 C124 H12F 109.2 . . ?
C120 C124 H12F 109.2 . . ?
C125 C124 H12G 109.2 . . ?
C120 C124 H12G 109.2 . . ?
H12F C124 H12G 107.9 . . ?
C124 C125 H12H 109.5 . . ?
C124 C125 H12I 109.5 . . ?
H12H C125 H12I 109.5 . . ?
C124 C125 H12J 109.5 . . ?
H12H C125 H12J 109.5 . . ?
H12I C125 H12J 109.5 . . ?
O11 C126 O12 123.1(5) . . ?
O11 C126 C121 124.0(5) . . ?
O12 C126 C121 112.9(5) . . ?
O12 C127 C128 106.4(5) . . ?
O12 C127 H12K 110.5 . . ?
C128 C127 H12K 110.5 . . ?
O12 C127 H12L 110.5 . . ?
C128 C127 H12L 110.5 . . ?
H12K C127 H12L 108.6 . . ?
C127 C128 H12M 109.5 . . ?
C127 C128 H12N 109.5 . . ?
H12M C128 H12N 109.5 . . ?
C127 C128 H12O 109.5 . . ?
H12M C128 H12O 109.5 . . ?
H12N C128 H12O 109.5 . . ?
C43 N7 C46 120.9(6) . . ?
C43 N7 C47 119.9(6) . . ?
C46 N7 C47 119.1(6) . . ?
C45 N8 C44 118.5(6) . . ?
C48 N9 C51 110.7(6) . . ?
C48 N9 H9 124.6 . . ?
C51 N9 H9 124.6 . . ?
C56 N10 C59 109.6(6) . . ?
C56 N10 H10 125.2 . . ?
C59 N10 H10 125.2 . . ?
C70 N11 C67 110.0(5) . . ?
C70 N11 H11 125.0 . . ?
C67 N11 H11 125.0 . . ?
C75 N12 C78 110.2(5) . . ?
C75 N12 H12 124.9 . . ?
C78 N12 H12 124.9 . . ?
C89 N13 C86 120.6(5) . . ?
C89 N13 C90 119.8(5) . . ?
C86 N13 C90 119.4(5) . . ?
C88 N14 C87 119.4(5) . . ?
C88 N14 H14 120.3 . . ?
C87 N14 H14 120.3 . . ?
C91 N15 C94 109.7(6) . . ?
C91 N15 H15 125.1 . . ?
C94 N15 H15 125.1 . . ?
C102 N16 C99 110.9(5) . . ?
C102 N16 H16 124.6 . . ?
C99 N16 H16 124.6 . . ?
C113 N17 C110 109.6(5) . . ?
C113 N17 H17 125.2 . . ?
C110 N17 H17 125.2 . . ?
C118 N18 C121 109.6(5) . . ?
C118 N18 H18 125.2 . . ?
C121 N18 H18 125.2 . . ?
C64 O6 C65 115.5(5) . . ?
C83 O8 C84 115.3(5) . . ?
C107 O10 C108 115.7(5) . . ?
C126 O12 C127 115.5(4) . . ?
C61 C60 C57 106.9(13) . . ?
C61 C60 H60A 110.3 . . ?
C57 C60 H60A 110.3 . . ?
C61 C60 H60B 110.3 . . ?
C57 C60 H60B 110.3 . . ?
H60A C60 H60B 108.6 . . ?
C60 C61 H61A 109.5 . . ?
C60 C61 H61B 109.5 . . ?
H61A C61 H61B 109.5 . . ?
C60 C61 H61C 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C72 C71 C68 103.5(12) . . ?
C72 C71 H71A 111.1 . . ?
C68 C71 H71A 111.1 . . ?
C72 C71 H71B 111.1 . . ?
C68 C71 H71B 111.1 . . ?
H71A C71 H71B 109.0 . . ?
C71 C72 H72A 109.5 . . ?
C71 C72 H72B 109.5 . . ?
H72A C72 H72B 109.5 . . ?
C71 C72 H72C 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
C104 C103 C100 105.4(13) . . ?
C104 C103 H10F 110.7 . . ?
C100 C103 H10F 110.7 . . ?
C104 C103 H10G 110.7 . . ?
C100 C103 H10G 110.7 . . ?
H10F C103 H10G 108.8 . . ?
C103 C104 H10H 109.5 . . ?
C103 C104 H10I 109.5 . . ?
H10H C104 H10I 109.5 . . ?
C103 C104 H10J 109.5 . . ?
H10H C104 H10J 109.5 . . ?
H10I C104 H10J 109.5 . . ?
C101 C105 C106 99.9(11) . . ?
C101 C105 H10K 111.8 . . ?
C106 C105 H10K 111.8 . . ?
C101 C105 H10L 111.8 . . ?
C106 C105 H10L 111.8 . . ?
H10K C105 H10L 109.5 . . ?
C105 C106 H10M 109.5 . . ?
C105 C106 H10N 109.5 . . ?
H10M C106 H10N 109.5 . . ?
C105 C106 H10O 109.5 . . ?
H10M C106 H10O 109.5 . . ?
H10N C106 H10O 109.5 . . ?
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 . . ?
C133 C1B H1BA 109.6 . . ?
C133 C1B H1BB 109.1 . . ?
H1BA C1B H1BB 109.5 . . ?
C133 C1B H1BC 109.7 . . ?
H1BA C1B H1BC 109.5 . . ?
H1BB C1B H1BC 109.5 . . ?
C61A C60A C57 111.8(11) . . ?
C61A C60A H60C 109.3 . . ?
C57 C60A H60C 109.3 . . ?
C61A C60A H60D 109.2 . . ?
C57 C60A H60D 109.2 . . ?
H60C C60A H60D 107.9 . . ?
C60A C61A H61D 109.5 . . ?
C60A C61A H61E 109.5 . . ?
H61D C61A H61E 109.5 . . ?
C60A C61A H61F 109.5 . . ?
H61D C61A H61F 109.5 . . ?
H61E C61A H61F 109.5 . . ?
C72A C71A C68 107.3(14) . . ?
C72A C71A H71C 110.2 . . ?
C68 C71A H71C 110.2 . . ?
C72A C71A H71D 110.2 . . ?
C68 C71A H71D 110.2 . . ?
H71C C71A H71D 108.5 . . ?
C71A C72A H72D 109.5 . . ?
C71A C72A H72E 109.5 . . ?
H72D C72A H72E 109.5 . . ?
C71A C72A H72F 109.5 . . ?
H72D C72A H72F 109.5 . . ?
H72E C72A H72F 109.5 . . ?
C1A C132 C100 103.3(14) . . ?
C1A C132 H13A 111.1 . . ?
C100 C132 H13A 111.1 . . ?
C1A C132 H13B 111.1 . . ?
C100 C132 H13B 111.1 . . ?
H13A C132 H13B 109.1 . . ?
C101 C133 C1B 93(2) . . ?
C101 C133 H13C 113.1 . . ?
C1B C133 H13C 113.1 . . ?
C101 C133 H13D 113.1 . . ?
C1B C133 H13D 113.1 . . ?
H13C C133 H13D 110.5 . . ?
N1 C1 C2 119.3(5) . . ?
N1 C1 H1 120.4 . . ?
C2 C1 H1 120.4 . . ?
N2 C2 C1 120.7(5) . . ?
N2 C2 C5 115.8(4) . . ?
C1 C2 C5 123.5(5) . . ?
N2 C3 C4 119.3(5) . . ?
N2 C3 C24 120.4(5) . . ?
C4 C3 C24 120.2(5) . . ?
N1 C4 C3 120.3(5) . . ?
N1 C4 H4 119.9 . . ?
C3 C4 H4 119.9 . . ?
N3 C5 C6 107.7(4) . . ?
N3 C5 C2 117.5(4) . . ?
C6 C5 C2 134.7(5) . . ?
C5 C6 C7 106.6(5) . . ?
C5 C6 C9 128.1(5) . . ?
C7 C6 C9 125.2(5) . . ?
C8 C7 C6 107.9(5) . . ?
C8 C7 C11 125.8(5) . . ?
C6 C7 C11 126.3(5) . . ?
N3 C8 C7 107.5(5) . . ?
N3 C8 C13 121.2(5) . . ?
C7 C8 C13 131.0(5) . . ?
C10 C9 C6 113.3(5) . . ?
C10 C9 H9A 108.9 . . ?
C6 C9 H9A 108.9 . . ?
C10 C9 H9B 108.9 . . ?
C6 C9 H9B 108.9 . . ?
H9A C9 H9B 107.7 . . ?
C9 C10 H10P 109.5 . . ?
C9 C10 H10Q 109.5 . . ?
H10P C10 H10Q 109.5 . . ?
C9 C10 H10R 109.5 . . ?
H10P C10 H10R 109.5 . . ?
H10Q C10 H10R 109.5 . . ?
C12 C11 C7 113.6(5) . . ?
C12 C11 H11K 108.9 . . ?
C7 C11 H11K 108.9 . . ?
C12 C11 H11L 108.9 . . ?
C7 C11 H11L 108.9 . . ?
H11K C11 H11L 107.7 . . ?
C11 C12 H12P 109.5 . . ?
C11 C12 H12Q 109.5 . . ?
H12P C12 H12Q 109.5 . . ?
C11 C12 H12R 109.5 . . ?
H12P C12 H12R 109.5 . . ?
H12Q C12 H12R 109.5 . . ?
N4 C13 C14 107.9(5) . . ?
N4 C13 C8 120.5(5) . . ?
C14 C13 C8 131.6(5) . . ?
C13 C14 C15 107.7(5) . . ?
C13 C14 C17 125.6(6) . . ?
C15 C14 C17 126.7(6) . . ?
C16 C15 C14 107.1(5) . . ?
C16 C15 C19 126.8(6) . . ?
C14 C15 C19 126.0(6) . . ?
N4 C16 C15 107.7(5) . . ?
N4 C16 C21 117.4(5) . . ?
C15 C16 C21 134.9(5) . . ?
C18 C17 C14 111.8(8) . . ?
C18 C17 H17A 109.3 . . ?
C14 C17 H17A 109.3 . . ?
C18 C17 H17B 109.3 . . ?
C14 C17 H17B 109.3 . . ?
H17A C17 H17B 107.9 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C15 C19 C20 110.6(7) . . ?
C15 C19 H19A 109.5 . . ?
C20 C19 H19A 109.5 . . ?
C15 C19 H19B 109.5 . . ?
C20 C19 H19B 109.5 . . ?
H19A C19 H19B 108.1 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
O1 C21 O2 123.7(6) . . ?
O1 C21 C16 124.7(5) . . ?
O2 C21 C16 111.6(6) . . ?
O2 C22 C23 105.8(6) . . ?
O2 C22 H22A 110.6 . . ?
C23 C22 H22A 110.6 . . ?
O2 C22 H22B 110.6 . . ?
C23 C22 H22B 110.6 . . ?
H22A C22 H22B 108.7 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C25 C24 N5 106.2(5) . . ?
C25 C24 C3 132.8(5) . . ?
N5 C24 C3 120.5(5) . . ?
C24 C25 C26 107.9(5) . . ?
C24 C25 C28 127.0(6) . . ?
C26 C25 C28 125.1(6) . . ?
C27 C26 C25 106.0(5) . . ?
C27 C26 C30 126.3(6) . . ?
C25 C26 C30 127.7(6) . . ?
N5 C27 C26 109.5(5) . . ?
N5 C27 C32 122.7(6) . . ?
C26 C27 C32 127.4(6) . . ?
C29 C28 C25 111.7(8) . . ?
C29 C28 H28A 109.3 . . ?
C25 C28 H28A 109.3 . . ?
C29 C28 H28B 109.3 . . ?
C25 C28 H28B 109.3 . . ?
H28A C28 H28B 107.9 . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C31 C30 C26 111.0(8) . . ?
C31 C30 H30A 109.4 . . ?
C26 C30 H30A 109.4 . . ?
C31 C30 H30B 109.4 . . ?
C26 C30 H30B 109.4 . . ?
H30A C30 H30B 108.0 . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
N6 C32 C33 109.8(7) . . ?
N6 C32 C27 119.9(7) . . ?
C33 C32 C27 130.1(9) . . ?
C32 C33 C34 107.1(9) . . ?
C32 C33 C36 127.5(9) . . ?
C34 C33 C36 125.3(9) . . ?
C35 C34 C33 107.7(8) . . ?
C35 C34 C38 119.1(9) . . ?
C33 C34 C38 131.2(10) . . ?
C35 C34 C38A 135.0(12) . . ?
C33 C34 C38A 110.2(14) . . ?
C34 C35 N6 106.9(8) . . ?
C34 C35 C40 136.9(8) . . ?
N6 C35 C40 116.2(8) . . ?
C37 C36 C33 109.8(11) . . ?
C37 C36 H36A 109.7 . . ?
C33 C36 H36A 109.7 . . ?
C37 C36 H36B 109.7 . . ?
C33 C36 H36B 109.7 . . ?
H36A C36 H36B 108.2 . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
O3 C40 O4 121.3(9) . . ?
O3 C40 C35 126.3(8) . . ?
O4 C40 C35 112.4(10) . . ?
O4 C41 C42 108.5(8) . . ?
O4 C41 H41A 110.0 . . ?
C42 C41 H41A 110.0 . . ?
O4 C41 H41B 110.0 . . ?
C42 C41 H41B 110.0 . . ?
H41A C41 H41B 108.4 . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
N1 C129 H12S 109.5 . . ?
N1 C129 H12T 109.5 . . ?
H12S C129 H12T 109.5 . . ?
N1 C129 H12U 109.5 . . ?
H12S C129 H12U 109.5 . . ?
H12T C129 H12U 109.5 . . ?
C4 N1 C1 120.9(4) . . ?
C4 N1 C129 119.0(4) . . ?
C1 N1 C129 120.0(4) . . ?
C3 N2 C2 119.4(4) . . ?
C3 N2 H2 120.3 . . ?
C2 N2 H2 120.3 . . ?
C8 N3 C5 110.2(4) . . ?
C8 N3 H3 124.9 . . ?
C5 N3 H3 124.9 . . ?
C13 N4 C16 109.6(5) . . ?
C13 N4 H4A 125.2 . . ?
C16 N4 H4A 125.2 . . ?
C27 N5 C24 110.4(5) . . ?
C27 N5 H5 124.8 . . ?
C24 N5 H5 124.8 . . ?
C32 N6 C35 108.3(7) . . ?
C32 N6 H6 125.8 . . ?
C35 N6 H6 125.8 . . ?
C21 O2 C22 115.8(5) . . ?
C40 O4 C41 118.0(7) . . ?
C39 C38 C34 103.5(8) . . ?
C39 C38 H38A 111.1 . . ?
C34 C38 H38A 111.1 . . ?
C39 C38 H38B 111.1 . . ?
C34 C38 H38B 111.1 . . ?
H38A C38 H38B 109.0 . . ?
C38 C39 H39A 109.5 . . ?
C38 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C38 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C39A C38A C34 104.2(15) . . ?
C39A C38A H38C 110.9 . . ?
C34 C38A H38C 110.9 . . ?
C39A C38A H38D 110.9 . . ?
C34 C38A H38D 110.9 . . ?
H38C C38A H38D 108.9 . . ?
C38A C39A H39D 109.5 . . ?
C38A C39A H39E 109.5 . . ?
H39D C39A H39E 109.5 . . ?
C38A C39A H39F 109.5 . . ?
H39D C39A H39F 109.5 . . ?
H39E C39A H39F 109.5 . . ?
F6 C131 F4 108.9(6) . . ?
F6 C131 F5 105.6(7) . . ?
F4 C131 F5 108.7(6) . . ?
F6 C131 S2 109.7(5) . . ?
F4 C131 S2 112.2(6) . . ?
F5 C131 S2 111.5(5) . . ?
S2 O18 H18D 109.5 . . ?
O16 S2 O17 114.1(3) . . ?
O16 S2 O18 114.9(4) . . ?
O17 S2 O18 115.0(4) . . ?
O16 S2 C131 106.1(4) . . ?
O17 S2 C131 103.7(3) . . ?
O18 S2 C131 100.9(4) . . ?
F1 C130 F2 108.1(5) . . ?
F1 C130 F3 107.8(5) . . ?
F2 C130 F3 106.5(5) . . ?
F1 C130 S1 111.6(4) . . ?
F2 C130 S1 112.4(4) . . ?
F3 C130 S1 110.2(4) . . ?
O15 S1 O14 115.4(3) . . ?
O15 S1 O13 115.5(3) . . ?
O14 S1 O13 114.2(3) . . ?
O15 S1 C130 103.0(3) . . ?
O14 S1 C130 103.2(3) . . ?
O13 S1 C130 103.0(3) . . ?
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
C43 N7 1.326(8) . ?
C43 C44 1.385(9) . ?
C43 H43 0.9500 . ?
C44 N8 1.357(8) . ?
C44 C48 1.436(9) . ?
C45 N8 1.322(8) . ?
C45 C46 1.397(9) . ?
C45 C67 1.464(9) . ?
C46 N7 1.331(8) . ?
C46 H46 0.9500 . ?
C47 N7 1.492(8) . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 N9 1.361(8) . ?
C48 C49 1.411(9) . ?
C49 C50 1.430(10) . ?
C49 C52 1.464(10) . ?
C50 C51 1.389(10) . ?
C50 C54 1.514(9) . ?
C51 N9 1.371(8) . ?
C51 C56 1.460(10) . ?
C52 C53 1.542(9) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 C55 1.514(10) . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C56 N10 1.347(8) . ?
C56 C57 1.364(11) . ?
C57 C58 1.408(11) . ?
C57 C60 1.553(12) . ?
C57 C60A 1.576(14) . ?
C58 C59 1.367(9) . ?
C58 C62 1.506(11) . ?
C59 N10 1.375(9) . ?
C59 C64 1.456(9) . ?
C62 C63 1.572(15) . ?
C62 H62A 0.9900 . ?
C62 H62B 0.9900 . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C64 O5 1.220(8) . ?
C64 O6 1.345(8) . ?
C65 O6 1.438(8) . ?
C65 C66 1.504(10) . ?
C65 H65A 0.9900 . ?
C65 H65B 0.9900 . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C67 C68 1.368(9) . ?
C67 N11 1.369(7) . ?
C68 C69 1.406(9) . ?
C68 C71A 1.542(14) . ?
C68 C71 1.544(13) . ?
C69 C70 1.378(8) . ?
C69 C73 1.523(9) . ?
C70 N11 1.357(7) . ?
C70 C75 1.469(8) . ?
C73 C74 1.505(11) . ?
C73 H73A 0.9900 . ?
C73 H73B 0.9900 . ?
C74 H74A 0.9800 . ?
C74 H74B 0.9800 . ?
C74 H74C 0.9800 . ?
C75 N12 1.359(7) . ?
C75 C76 1.390(9) . ?
C76 C77 1.420(8) . ?
C76 C79 1.503(8) . ?
C77 C78 1.408(9) . ?
C77 C81 1.496(8) . ?
C78 N12 1.359(7) . ?
C78 C83 1.438(8) . ?
C79 C80 1.498(10) . ?
C79 H79A 0.9900 . ?
C79 H79B 0.9900 . ?
C80 H80A 0.9800 . ?
C80 H80B 0.9800 . ?
C80 H80C 0.9800 . ?
C81 C82 1.537(9) . ?
C81 H81A 0.9900 . ?
C81 H81B 0.9900 . ?
C82 H82A 0.9800 . ?
C82 H82B 0.9800 . ?
C82 H82C 0.9800 . ?
C83 O7 1.232(7) . ?
C83 O8 1.338(7) . ?
C84 O8 1.467(7) . ?
C84 C85 1.496(9) . ?
C84 H84A 0.9900 . ?
C84 H84B 0.9900 . ?
C85 H85A 0.9800 . ?
C85 H85B 0.9800 . ?
C85 H85C 0.9800 . ?
C86 N13 1.349(7) . ?
C86 C87 1.363(8) . ?
C86 H86 0.9500 . ?
C87 N14 1.356(7) . ?
C87 C91 1.443(8) . ?
C88 N14 1.332(7) . ?
C88 C89 1.405(8) . ?
C88 C110 1.459(8) . ?
C89 N13 1.325(7) . ?
C89 H89 0.9500 . ?
C90 N13 1.492(7) . ?
C90 H90A 0.9800 . ?
C90 H90B 0.9800 . ?
C90 H90C 0.9800 . ?
C91 N15 1.362(8) . ?
C91 C92 1.389(9) . ?
C92 C93 1.424(9) . ?
C92 C95 1.525(9) . ?
C93 C94 1.366(10) . ?
C93 C97 1.525(9) . ?
C94 N15 1.383(8) . ?
C94 C99 1.440(10) . ?
C95 C96 1.502(10) . ?
C95 H95A 0.9900 . ?
C95 H95B 0.9900 . ?
C96 H96A 0.9800 . ?
C96 H96B 0.9800 . ?
C96 H96C 0.9800 . ?
C97 C98 1.515(10) . ?
C97 H97A 0.9900 . ?
C97 H97B 0.9900 . ?
C98 H98A 0.9800 . ?
C98 H98B 0.9800 . ?
C98 H98C 0.9800 . ?
C99 C100 1.368(9) . ?
C99 N16 1.375(8) . ?
C100 C101 1.442(10) . ?
C100 C132 1.539(14) . ?
C100 C103 1.575(12) . ?
C101 C102 1.370(9) . ?
C101 C105 1.530(11) . ?
C101 C133 1.577(17) . ?
C102 N16 1.367(8) . ?
C102 C107 1.444(9) . ?
C107 O9 1.221(7) . ?
C107 O10 1.328(8) . ?
C108 C109 1.448(11) . ?
C108 O10 1.471(8) . ?
C108 H10A 0.9900 . ?
C108 H10B 0.9900 . ?
C109 H10C 0.9800 . ?
C109 H10D 0.9800 . ?
C109 H10E 0.9800 . ?
C110 N17 1.372(7) . ?
C110 C111 1.378(8) . ?
C111 C112 1.401(8) . ?
C111 C114 1.521(8) . ?
C112 C113 1.380(8) . ?
C112 C116 1.523(8) . ?
C113 N17 1.368(7) . ?
C113 C118 1.470(9) . ?
C114 C115 1.520(9) . ?
C114 H11A 0.9900 . ?
C114 H11B 0.9900 . ?
C115 H11C 0.9800 . ?
C115 H11D 0.9800 . ?
C115 H11E 0.9800 . ?
C116 C117 1.525(10) . ?
C116 H11F 0.9900 . ?
C116 H11G 0.9900 . ?
C117 H11H 0.9800 . ?
C117 H11I 0.9800 . ?
C117 H11J 0.9800 . ?
C118 N18 1.365(7) . ?
C118 C119 1.371(9) . ?
C119 C120 1.421(9) . ?
C119 C122 1.508(8) . ?
C120 C121 1.390(9) . ?
C120 C124 1.504(8) . ?
C121 N18 1.374(7) . ?
C121 C126 1.444(8) . ?
C122 C123 1.512(11) . ?
C122 H12A 0.9900 . ?
C122 H12B 0.9900 . ?
C123 H12C 0.9800 . ?
C123 H12D 0.9800 . ?
C123 H12E 0.9800 . ?
C124 C125 1.503(11) . ?
C124 H12F 0.9900 . ?
C124 H12G 0.9900 . ?
C125 H12H 0.9800 . ?
C125 H12I 0.9800 . ?
C125 H12J 0.9800 . ?
C126 O11 1.226(7) . ?
C126 O12 1.351(7) . ?
C127 O12 1.475(7) . ?
C127 C128 1.496(8) . ?
C127 H12K 0.9900 . ?
C127 H12L 0.9900 . ?
C128 H12M 0.9800 . ?
C128 H12N 0.9800 . ?
C128 H12O 0.9800 . ?
N9 H9 0.8800 . ?
N10 H10 0.8800 . ?
N11 H11 0.8800 . ?
N12 H12 0.8800 . ?
N14 H14 0.8800 . ?
N15 H15 0.8800 . ?
N16 H16 0.8800 . ?
N17 H17 0.8800 . ?
N18 H18 0.8800 . ?
C60 C61 1.510(14) . ?
C60 H60A 0.9900 . ?
C60 H60B 0.9900 . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C71 C72 1.520(15) . ?
C71 H71A 0.9900 . ?
C71 H71B 0.9900 . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
C103 C104 1.546(15) . ?
C103 H10F 0.9900 . ?
C103 H10G 0.9900 . ?
C104 H10H 0.9800 . ?
C104 H10I 0.9800 . ?
C104 H10J 0.9800 . ?
C105 C106 1.587(16) . ?
C105 H10K 0.9900 . ?
C105 H10L 0.9900 . ?
C106 H10M 0.9800 . ?
C106 H10N 0.9800 . ?
C106 H10O 0.9800 . ?
C1A C132 1.53(2) . ?
C1A H1AA 0.9800 . ?
C1A H1AB 0.9800 . ?
C1A H1AC 0.9800 . ?
C1B C133 1.62(2) . ?
C1B H1BA 0.9801 . ?
C1B H1BB 0.9800 . ?
C1B H1BC 0.9799 . ?
C60A C61A 1.510(17) . ?
C60A H60C 0.9900 . ?
C60A H60D 0.9900 . ?
C61A H61D 0.9800 . ?
C61A H61E 0.9800 . ?
C61A H61F 0.9800 . ?
C71A C72A 1.495(19) . ?
C71A H71C 0.9900 . ?
C71A H71D 0.9900 . ?
C72A H72D 0.9800 . ?
C72A H72E 0.9800 . ?
C72A H72F 0.9800 . ?
C132 H13A 0.9900 . ?
C132 H13B 0.9900 . ?
C133 H13C 0.9900 . ?
C133 H13D 0.9900 . ?
C1 N1 1.336(7) . ?
C1 C2 1.390(7) . ?
C1 H1 0.9500 . ?
C2 N2 1.345(6) . ?
C2 C5 1.446(7) . ?
C3 N2 1.344(7) . ?
C3 C4 1.407(7) . ?
C3 C24 1.423(8) . ?
C4 N1 1.321(6) . ?
C4 H4 0.9500 . ?
C5 N3 1.367(6) . ?
C5 C6 1.393(7) . ?
C6 C7 1.412(7) . ?
C6 C9 1.520(8) . ?
C7 C8 1.385(8) . ?
C7 C11 1.528(8) . ?
C8 N3 1.360(7) . ?
C8 C13 1.452(8) . ?
C9 C10 1.513(9) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 H10P 0.9800 . ?
C10 H10Q 0.9800 . ?
C10 H10R 0.9800 . ?
C11 C12 1.490(10) . ?
C11 H11K 0.9900 . ?
C11 H11L 0.9900 . ?
C12 H12P 0.9800 . ?
C12 H12Q 0.9800 . ?
C12 H12R 0.9800 . ?
C13 N4 1.360(7) . ?
C13 C14 1.389(8) . ?
C14 C15 1.407(9) . ?
C14 C17 1.517(9) . ?
C15 C16 1.388(9) . ?
C15 C19 1.517(8) . ?
C16 N4 1.378(7) . ?
C16 C21 1.452(9) . ?
C17 C18 1.514(13) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 C20 1.530(10) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 O1 1.213(7) . ?
C21 O2 1.337(7) . ?
C22 O2 1.475(8) . ?
C22 C23 1.517(9) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 C25 1.385(8) . ?
C24 N5 1.391(7) . ?
C25 C26 1.426(9) . ?
C25 C28 1.511(9) . ?
C26 C27 1.380(9) . ?
C26 C30 1.505(9) . ?
C27 N5 1.328(7) . ?
C27 C32 1.526(10) . ?
C28 C29 1.461(10) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 C31 1.484(11) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 N6 1.297(10) . ?
C32 C33 1.366(11) . ?
C33 C34 1.373(12) . ?
C33 C36 1.510(14) . ?
C34 C35 1.355(12) . ?
C34 C38 1.576(13) . ?
C34 C38A 1.646(19) . ?
C35 N6 1.402(8) . ?
C35 C40 1.414(13) . ?
C36 C37 1.416(15) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C40 O3 1.233(10) . ?
C40 O4 1.367(10) . ?
C41 O4 1.419(10) . ?
C41 C42 1.476(11) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C129 N1 1.486(6) . ?
C129 H12S 0.9800 . ?
C129 H12T 0.9800 . ?
C129 H12U 0.9800 . ?
N2 H2 0.8800 . ?
N3 H3 0.8800 . ?
N4 H4A 0.8800 . ?
N5 H5 0.8800 . ?
N6 H6 0.8800 . ?
C38 C39 1.489(14) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C38A C39A 1.475(19) . ?
C38A H38C 0.9900 . ?
C38A H38D 0.9900 . ?
C39A H39D 0.9800 . ?
C39A H39E 0.9800 . ?
C39A H39F 0.9800 . ?
C131 F6 1.328(8) . ?
C131 F4 1.338(9) . ?
C131 F5 1.343(8) . ?
C131 S2 1.795(8) . ?
O16 S2 1.415(5) . ?
O17 S2 1.445(6) . ?
O18 S2 1.486(5) . ?
O18 H18D 0.8400 . ?
C130 F1 1.313(6) . ?
C130 F2 1.320(7) . ?
C130 F3 1.358(7) . ?
C130 S1 1.816(6) . ?
O13 S1 1.440(4) . ?
O14 S1 1.435(4) . ?
O15 S1 1.415(5) . ?
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
C22 H22B F6 0.99 2.51 3.131(8) 120.3 2_666 yes
C42 H42C F6 0.98 2.47 3.189(9) 129.8 1_554 yes
N4 H4A O11 0.88 2.10 2.955(6) 163.3 2_666 yes
N6 H6 O5 0.88 1.96 2.809(8) 162.3 . yes
C43 H43 O17 0.95 2.37 3.193(9) 145.4 1_554 yes
C65 H65A F2 0.99 2.50 3.183(8) 125.7 . yes
N10 H10 O3 0.88 2.07 2.923(8) 162.3 . yes
N12 H12 O9 0.88 2.02 2.866(7) 161.2 . yes
N16 H16 O7 0.88 2.07 2.936(6) 166.6 . yes
N18 H18 O1 0.88 2.00 2.860(6) 166.6 2_666 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
N7 C43 C44 N8 -0.8(9) . . . . ?
N7 C43 C44 C48 -177.2(5) . . . . ?
N8 C45 C46 N7 1.8(8) . . . . ?
C67 C45 C46 N7 -177.8(5) . . . . ?
N8 C44 C48 N9 -9.6(8) . . . . ?
C43 C44 C48 N9 167.0(6) . . . . ?
N8 C44 C48 C49 172.4(7) . . . . ?
C43 C44 C48 C49 -11.0(11) . . . . ?
N9 C48 C49 C50 0.3(7) . . . . ?
C44 C48 C49 C50 178.4(7) . . . . ?
N9 C48 C49 C52 175.1(7) . . . . ?
C44 C48 C49 C52 -6.8(12) . . . . ?
C48 C49 C50 C51 -1.7(7) . . . . ?
C52 C49 C50 C51 -176.7(6) . . . . ?
C48 C49 C50 C54 176.7(6) . . . . ?
C52 C49 C50 C54 1.7(10) . . . . ?
C49 C50 C51 N9 2.5(7) . . . . ?
C54 C50 C51 N9 -175.9(6) . . . . ?
C49 C50 C51 C56 -172.7(7) . . . . ?
C54 C50 C51 C56 8.8(12) . . . . ?
C48 C49 C52 C53 -70.8(10) . . . . ?
C50 C49 C52 C53 103.0(8) . . . . ?
C51 C50 C54 C55 94.5(9) . . . . ?
C49 C50 C54 C55 -83.7(10) . . . . ?
N9 C51 C56 N10 -120.0(7) . . . . ?
C50 C51 C56 N10 54.6(11) . . . . ?
N9 C51 C56 C57 60.7(12) . . . . ?
C50 C51 C56 C57 -124.6(10) . . . . ?
N10 C56 C57 C58 -0.2(10) . . . . ?
C51 C56 C57 C58 179.1(8) . . . . ?
N10 C56 C57 C60 164.0(10) . . . . ?
C51 C56 C57 C60 -16.7(16) . . . . ?
N10 C56 C57 C60A -163.7(11) . . . . ?
C51 C56 C57 C60A 15.6(18) . . . . ?
C56 C57 C58 C59 1.4(10) . . . . ?
C60 C57 C58 C59 -159.6(14) . . . . ?
C60A C57 C58 C59 166.9(10) . . . . ?
C56 C57 C58 C62 -179.2(10) . . . . ?
C60 C57 C58 C62 20(2) . . . . ?
C60A C57 C58 C62 -13.7(16) . . . . ?
C57 C58 C59 N10 -2.0(9) . . . . ?
C62 C58 C59 N10 178.6(9) . . . . ?
C57 C58 C59 C64 -176.9(9) . . . . ?
C62 C58 C59 C64 3.7(17) . . . . ?
C59 C58 C62 C63 -87.5(12) . . . . ?
C57 C58 C62 C63 93.2(13) . . . . ?
C58 C59 C64 O5 174.9(9) . . . . ?
N10 C59 C64 O5 0.4(12) . . . . ?
C58 C59 C64 O6 -5.4(14) . . . . ?
N10 C59 C64 O6 -179.9(7) . . . . ?
N8 C45 C67 C68 -1.7(10) . . . . ?
C46 C45 C67 C68 177.9(7) . . . . ?
N8 C45 C67 N11 -177.3(5) . . . . ?
C46 C45 C67 N11 2.3(9) . . . . ?
N11 C67 C68 C69 -0.5(8) . . . . ?
C45 C67 C68 C69 -176.6(6) . . . . ?
N11 C67 C68 C71A -165.3(12) . . . . ?
C45 C67 C68 C71A 18.6(16) . . . . ?
N11 C67 C68 C71 167.4(10) . . . . ?
C45 C67 C68 C71 -8.7(14) . . . . ?
C67 C68 C69 C70 1.1(8) . . . . ?
C71A C68 C69 C70 167.8(11) . . . . ?
C71 C68 C69 C70 -165.2(11) . . . . ?
C67 C68 C69 C73 -176.0(7) . . . . ?
C71A C68 C69 C73 -9.2(15) . . . . ?
C71 C68 C69 C73 17.8(16) . . . . ?
C68 C69 C70 N11 -1.2(8) . . . . ?
C73 C69 C70 N11 176.0(7) . . . . ?
C68 C69 C70 C75 176.8(7) . . . . ?
C73 C69 C70 C75 -6.1(12) . . . . ?
C70 C69 C73 C74 -76.1(10) . . . . ?
C68 C69 C73 C74 100.5(10) . . . . ?
N11 C70 C75 N12 119.9(6) . . . . ?
C69 C70 C75 N12 -57.8(10) . . . . ?
N11 C70 C75 C76 -65.3(10) . . . . ?
C69 C70 C75 C76 117.1(8) . . . . ?
N12 C75 C76 C77 0.9(7) . . . . ?
C70 C75 C76 C77 -174.4(6) . . . . ?
N12 C75 C76 C79 177.2(6) . . . . ?
C70 C75 C76 C79 1.9(11) . . . . ?
C75 C76 C77 C78 -1.1(7) . . . . ?
C79 C76 C77 C78 -177.3(6) . . . . ?
C75 C76 C77 C81 177.3(6) . . . . ?
C79 C76 C77 C81 1.0(10) . . . . ?
C76 C77 C78 N12 0.8(7) . . . . ?
C81 C77 C78 N12 -177.4(6) . . . . ?
C76 C77 C78 C83 175.7(6) . . . . ?
C81 C77 C78 C83 -2.5(11) . . . . ?
C75 C76 C79 C80 -92.3(9) . . . . ?
C77 C76 C79 C80 83.3(9) . . . . ?
C78 C77 C81 C82 79.3(9) . . . . ?
C76 C77 C81 C82 -98.7(8) . . . . ?
N12 C78 C83 O7 -1.0(9) . . . . ?
C77 C78 C83 O7 -175.6(6) . . . . ?
N12 C78 C83 O8 177.7(5) . . . . ?
C77 C78 C83 O8 3.2(10) . . . . ?
N13 C86 C87 N14 3.6(9) . . . . ?
N13 C86 C87 C91 179.3(6) . . . . ?
N14 C88 C89 N13 -0.7(9) . . . . ?
C110 C88 C89 N13 176.4(5) . . . . ?
N14 C87 C91 N15 9.5(8) . . . . ?
C86 C87 C91 N15 -166.5(6) . . . . ?
N14 C87 C91 C92 -174.4(7) . . . . ?
C86 C87 C91 C92 9.6(11) . . . . ?
N15 C91 C92 C93 1.0(7) . . . . ?
C87 C91 C92 C93 -175.4(7) . . . . ?
N15 C91 C92 C95 -178.0(6) . . . . ?
C87 C91 C92 C95 5.6(12) . . . . ?
C91 C92 C93 C94 -0.8(8) . . . . ?
C95 C92 C93 C94 178.3(6) . . . . ?
C91 C92 C93 C97 179.9(7) . . . . ?
C95 C92 C93 C97 -1.0(12) . . . . ?
C92 C93 C94 N15 0.3(8) . . . . ?
C97 C93 C94 N15 179.6(6) . . . . ?
C92 C93 C94 C99 170.4(7) . . . . ?
C97 C93 C94 C99 -10.4(13) . . . . ?
C91 C92 C95 C96 71.4(10) . . . . ?
C93 C92 C95 C96 -107.5(8) . . . . ?
C94 C93 C97 C98 -96.3(10) . . . . ?
C92 C93 C97 C98 82.8(10) . . . . ?
C93 C94 C99 C100 130.0(10) . . . . ?
N15 C94 C99 C100 -61.0(13) . . . . ?
C93 C94 C99 N16 -53.5(12) . . . . ?
N15 C94 C99 N16 115.5(7) . . . . ?
N16 C99 C100 C101 -1.0(10) . . . . ?
C94 C99 C100 C101 175.8(9) . . . . ?
N16 C99 C100 C132 -165.0(10) . . . . ?
C94 C99 C100 C132 11.8(17) . . . . ?
N16 C99 C100 C103 159.9(9) . . . . ?
C94 C99 C100 C103 -23.3(16) . . . . ?
C99 C100 C101 C102 1.1(11) . . . . ?
C132 C100 C101 C102 165.4(10) . . . . ?
C103 C100 C101 C102 -158.4(10) . . . . ?
C99 C100 C101 C105 171.9(10) . . . . ?
C103 C100 C101 C105 12.4(17) . . . . ?
C99 C100 C101 C133 -162.3(14) . . . . ?
C132 C100 C101 C133 2(2) . . . . ?
C100 C101 C102 N16 -0.8(10) . . . . ?
C105 C101 C102 N16 -171.2(10) . . . . ?
C133 C101 C102 N16 163.0(13) . . . . ?
C100 C101 C102 C107 179.2(8) . . . . ?
C105 C101 C102 C107 8.8(17) . . . . ?
C133 C101 C102 C107 -17.0(18) . . . . ?
N16 C102 C107 O9 -2.3(10) . . . . ?
C101 C102 C107 O9 177.7(9) . . . . ?
N16 C102 C107 O10 179.0(6) . . . . ?
C101 C102 C107 O10 -1.0(13) . . . . ?
N14 C88 C110 N17 174.6(5) . . . . ?
C89 C88 C110 N17 -2.4(9) . . . . ?
N14 C88 C110 C111 6.0(10) . . . . ?
C89 C88 C110 C111 -171.0(6) . . . . ?
N17 C110 C111 C112 0.4(7) . . . . ?
C88 C110 C111 C112 170.2(6) . . . . ?
N17 C110 C111 C114 -178.9(6) . . . . ?
C88 C110 C111 C114 -9.2(11) . . . . ?
C110 C111 C112 C113 -1.2(8) . . . . ?
C114 C111 C112 C113 178.1(6) . . . . ?
C110 C111 C112 C116 177.5(7) . . . . ?
C114 C111 C112 C116 -3.1(12) . . . . ?
C111 C112 C113 N17 1.6(8) . . . . ?
C116 C112 C113 N17 -177.2(6) . . . . ?
C111 C112 C113 C118 -174.9(7) . . . . ?
C116 C112 C113 C118 6.4(12) . . . . ?
C110 C111 C114 C115 -75.5(9) . . . . ?
C112 C111 C114 C115 105.3(8) . . . . ?
C113 C112 C116 C117 97.7(9) . . . . ?
C111 C112 C116 C117 -80.8(10) . . . . ?
N17 C113 C118 N18 -120.9(6) . . . . ?
C112 C113 C118 N18 55.1(11) . . . . ?
N17 C113 C118 C119 60.5(10) . . . . ?
C112 C113 C118 C119 -123.5(9) . . . . ?
N18 C118 C119 C120 0.2(7) . . . . ?
C113 C118 C119 C120 179.0(7) . . . . ?
N18 C118 C119 C122 -177.4(6) . . . . ?
C113 C118 C119 C122 1.3(12) . . . . ?
C118 C119 C120 C121 0.2(7) . . . . ?
C122 C119 C120 C121 177.7(6) . . . . ?
C118 C119 C120 C124 -179.3(6) . . . . ?
C122 C119 C120 C124 -1.7(11) . . . . ?
C119 C120 C121 N18 -0.5(7) . . . . ?
C124 C120 C121 N18 179.0(6) . . . . ?
C119 C120 C121 C126 -178.5(7) . . . . ?
C124 C120 C121 C126 0.9(12) . . . . ?
C118 C119 C122 C123 66.5(10) . . . . ?
C120 C119 C122 C123 -110.7(9) . . . . ?
C121 C120 C124 C125 -92.2(10) . . . . ?
C119 C120 C124 C125 87.1(9) . . . . ?
N18 C121 C126 O11 1.0(9) . . . . ?
C120 C121 C126 O11 178.8(7) . . . . ?
N18 C121 C126 O12 -178.6(5) . . . . ?
C120 C121 C126 O12 -0.8(10) . . . . ?
C44 C43 N7 C46 -0.7(8) . . . . ?
C44 C43 N7 C47 -178.6(5) . . . . ?
C45 C46 N7 C43 0.2(8) . . . . ?
C45 C46 N7 C47 178.1(5) . . . . ?
C46 C45 N8 C44 -3.2(8) . . . . ?
C67 C45 N8 C44 176.5(5) . . . . ?
C43 C44 N8 C45 2.8(8) . . . . ?
C48 C44 N8 C45 179.5(5) . . . . ?
C49 C48 N9 C51 1.3(7) . . . . ?
C44 C48 N9 C51 -177.1(5) . . . . ?
C50 C51 N9 C48 -2.4(7) . . . . ?
C56 C51 N9 C48 173.3(6) . . . . ?
C57 C56 N10 C59 -1.1(9) . . . . ?
C51 C56 N10 C59 179.5(7) . . . . ?
C58 C59 N10 C56 2.0(9) . . . . ?
C64 C59 N10 C56 177.9(7) . . . . ?
C69 C70 N11 C67 0.8(7) . . . . ?
C75 C70 N11 C67 -177.2(6) . . . . ?
C68 C67 N11 C70 -0.2(7) . . . . ?
C45 C67 N11 C70 176.3(5) . . . . ?
C76 C75 N12 C78 -0.4(7) . . . . ?
C70 C75 N12 C78 175.6(5) . . . . ?
C77 C78 N12 C75 -0.3(7) . . . . ?
C83 C78 N12 C75 -176.1(5) . . . . ?
C88 C89 N13 C86 -0.8(9) . . . . ?
C88 C89 N13 C90 -176.6(5) . . . . ?
C87 C86 N13 C89 -0.6(9) . . . . ?
C87 C86 N13 C90 175.2(5) . . . . ?
C89 C88 N14 C87 3.5(8) . . . . ?
C110 C88 N14 C87 -173.6(5) . . . . ?
C86 C87 N14 C88 -5.0(8) . . . . ?
C91 C87 N14 C88 178.9(5) . . . . ?
C92 C91 N15 C94 -0.8(7) . . . . ?
C87 C91 N15 C94 176.2(5) . . . . ?
C93 C94 N15 C91 0.3(8) . . . . ?
C99 C94 N15 C91 -171.1(6) . . . . ?
C101 C102 N16 C99 0.2(9) . . . . ?
C107 C102 N16 C99 -179.8(6) . . . . ?
C100 C99 N16 C102 0.5(9) . . . . ?
C94 C99 N16 C102 -176.9(7) . . . . ?
C112 C113 N17 C110 -1.3(7) . . . . ?
C118 C113 N17 C110 175.6(6) . . . . ?
C111 C110 N17 C113 0.6(7) . . . . ?
C88 C110 N17 C113 -170.4(6) . . . . ?
C119 C118 N18 C121 -0.5(7) . . . . ?
C113 C118 N18 C121 -179.4(5) . . . . ?
C120 C121 N18 C118 0.6(7) . . . . ?
C126 C121 N18 C118 179.0(5) . . . . ?
O5 C64 O6 C65 -0.6(11) . . . . ?
C59 C64 O6 C65 179.7(7) . . . . ?
C66 C65 O6 C64 -177.3(7) . . . . ?
O7 C83 O8 C84 6.6(8) . . . . ?
C78 C83 O8 C84 -172.2(5) . . . . ?
C85 C84 O8 C83 170.7(5) . . . . ?
O9 C107 O10 C108 -2.1(10) . . . . ?
C102 C107 O10 C108 176.5(6) . . . . ?
C109 C108 O10 C107 -88.8(7) . . . . ?
O11 C126 O12 C127 -2.5(8) . . . . ?
C121 C126 O12 C127 177.2(5) . . . . ?
C128 C127 O12 C126 -173.0(5) . . . . ?
C56 C57 C60 C61 90(2) . . . . ?
C58 C57 C60 C61 -110.6(17) . . . . ?
C67 C68 C71 C72 93.7(16) . . . . ?
C69 C68 C71 C72 -101.5(17) . . . . ?
C99 C100 C103 C104 112.7(14) . . . . ?
C101 C100 C103 C104 -90.1(16) . . . . ?
C102 C101 C105 C106 -91.8(14) . . . . ?
C100 C101 C105 C106 99.5(13) . . . . ?
C56 C57 C60A C61A 39.1(19) . . . . ?
C58 C57 C60A C61A -122.9(14) . . . . ?
C67 C68 C71A C72A -96.2(18) . . . . ?
C69 C68 C71A C72A 100.5(14) . . . . ?
C99 C100 C132 C1A -86.6(18) . . . . ?
C101 C100 C132 C1A 111.7(17) . . . . ?
C102 C101 C133 C1B 100(3) . . . . ?
C100 C101 C133 C1B -100(3) . . . . ?
N1 C1 C2 N2 1.4(8) . . . . ?
N1 C1 C2 C5 -179.5(5) . . . . ?
N2 C3 C4 N1 -1.2(9) . . . . ?
C24 C3 C4 N1 175.9(6) . . . . ?
N2 C2 C5 N3 3.9(7) . . . . ?
C1 C2 C5 N3 -175.2(5) . . . . ?
N2 C2 C5 C6 179.8(6) . . . . ?
C1 C2 C5 C6 0.7(10) . . . . ?
N3 C5 C6 C7 0.1(6) . . . . ?
C2 C5 C6 C7 -176.1(6) . . . . ?
N3 C5 C6 C9 177.8(5) . . . . ?
C2 C5 C6 C9 1.5(10) . . . . ?
C5 C6 C7 C8 1.0(6) . . . . ?
C9 C6 C7 C8 -176.8(5) . . . . ?
C5 C6 C7 C11 -175.6(5) . . . . ?
C9 C6 C7 C11 6.7(9) . . . . ?
C6 C7 C8 N3 -1.7(6) . . . . ?
C11 C7 C8 N3 174.9(5) . . . . ?
C6 C7 C8 C13 172.1(6) . . . . ?
C11 C7 C8 C13 -11.3(10) . . . . ?
C5 C6 C9 C10 78.7(8) . . . . ?
C7 C6 C9 C10 -104.0(7) . . . . ?
C8 C7 C11 C12 -94.9(8) . . . . ?
C6 C7 C11 C12 81.0(8) . . . . ?
N3 C8 C13 N4 126.1(6) . . . . ?
C7 C8 C13 N4 -47.0(10) . . . . ?
N3 C8 C13 C14 -51.5(10) . . . . ?
C7 C8 C13 C14 135.4(7) . . . . ?
N4 C13 C14 C15 -0.6(7) . . . . ?
C8 C13 C14 C15 177.2(6) . . . . ?
N4 C13 C14 C17 177.4(6) . . . . ?
C8 C13 C14 C17 -4.7(12) . . . . ?
C13 C14 C15 C16 0.1(8) . . . . ?
C17 C14 C15 C16 -178.0(7) . . . . ?
C13 C14 C15 C19 -177.7(7) . . . . ?
C17 C14 C15 C19 4.3(12) . . . . ?
C14 C15 C16 N4 0.5(7) . . . . ?
C19 C15 C16 N4 178.3(6) . . . . ?
C14 C15 C16 C21 179.1(7) . . . . ?
C19 C15 C16 C21 -3.2(13) . . . . ?
C13 C14 C17 C18 -101.5(10) . . . . ?
C15 C14 C17 C18 76.2(11) . . . . ?
C16 C15 C19 C20 -80.0(9) . . . . ?
C14 C15 C19 C20 97.3(9) . . . . ?
N4 C16 C21 O1 -1.9(10) . . . . ?
C15 C16 C21 O1 179.6(7) . . . . ?
N4 C16 C21 O2 180.0(5) . . . . ?
C15 C16 C21 O2 1.5(11) . . . . ?
N2 C3 C24 C25 4.8(12) . . . . ?
C4 C3 C24 C25 -172.3(7) . . . . ?
N2 C3 C24 N5 175.8(6) . . . . ?
C4 C3 C24 N5 -1.2(10) . . . . ?
N5 C24 C25 C26 0.4(8) . . . . ?
C3 C24 C25 C26 172.4(7) . . . . ?
N5 C24 C25 C28 -179.0(8) . . . . ?
C3 C24 C25 C28 -7.0(14) . . . . ?
C24 C25 C26 C27 -0.3(9) . . . . ?
C28 C25 C26 C27 179.2(8) . . . . ?
C24 C25 C26 C30 177.4(8) . . . . ?
C28 C25 C26 C30 -3.2(14) . . . . ?
C25 C26 C27 N5 0.0(10) . . . . ?
C30 C26 C27 N5 -177.6(8) . . . . ?
C25 C26 C27 C32 -173.5(8) . . . . ?
C30 C26 C27 C32 8.8(15) . . . . ?
C24 C25 C28 C29 -79.3(11) . . . . ?
C26 C25 C28 C29 101.4(9) . . . . ?
C27 C26 C30 C31 88.8(11) . . . . ?
C25 C26 C30 C31 -88.4(12) . . . . ?
N5 C27 C32 N6 -113.3(8) . . . . ?
C26 C27 C32 N6 59.4(12) . . . . ?
N5 C27 C32 C33 60.3(14) . . . . ?
C26 C27 C32 C33 -127.0(11) . . . . ?
N6 C32 C33 C34 -5.2(12) . . . . ?
C27 C32 C33 C34 -179.3(9) . . . . ?
N6 C32 C33 C36 176.3(11) . . . . ?
C27 C32 C33 C36 2.1(18) . . . . ?
C32 C33 C34 C35 4.3(13) . . . . ?
C36 C33 C34 C35 -177.1(11) . . . . ?
C32 C33 C34 C38 167.6(10) . . . . ?
C36 C33 C34 C38 -14(2) . . . . ?
C32 C33 C34 C38A -151.1(11) . . . . ?
C36 C33 C34 C38A 27.5(17) . . . . ?
C33 C34 C35 N6 -1.9(11) . . . . ?
C38 C34 C35 N6 -167.6(7) . . . . ?
C38A C34 C35 N6 144.4(14) . . . . ?
C33 C34 C35 C40 -178.4(9) . . . . ?
C38 C34 C35 C40 15.9(16) . . . . ?
C38A C34 C35 C40 -32(2) . . . . ?
C32 C33 C36 C37 75.4(15) . . . . ?
C34 C33 C36 C37 -102.9(14) . . . . ?
C34 C35 C40 O3 175.4(10) . . . . ?
N6 C35 C40 O3 -0.8(11) . . . . ?
C34 C35 C40 O4 -2.3(14) . . . . ?
N6 C35 C40 O4 -178.6(5) . . . . ?
C3 C4 N1 C1 -1.7(8) . . . . ?
C3 C4 N1 C129 -177.7(5) . . . . ?
C2 C1 N1 C4 1.6(8) . . . . ?
C2 C1 N1 C129 177.5(5) . . . . ?
C4 C3 N2 C2 4.2(8) . . . . ?
C24 C3 N2 C2 -172.9(5) . . . . ?
C1 C2 N2 C3 -4.3(8) . . . . ?
C5 C2 N2 C3 176.5(5) . . . . ?
C7 C8 N3 C5 1.7(6) . . . . ?
C13 C8 N3 C5 -172.8(5) . . . . ?
C6 C5 N3 C8 -1.1(6) . . . . ?
C2 C5 N3 C8 175.8(5) . . . . ?
C14 C13 N4 C16 1.0(7) . . . . ?
C8 C13 N4 C16 -177.1(5) . . . . ?
C15 C16 N4 C13 -1.0(7) . . . . ?
C21 C16 N4 C13 -179.8(5) . . . . ?
C26 C27 N5 C24 0.2(9) . . . . ?
C32 C27 N5 C24 174.1(8) . . . . ?
C25 C24 N5 C27 -0.4(8) . . . . ?
C3 C24 N5 C27 -173.6(6) . . . . ?
C33 C32 N6 C35 4.0(9) . . . . ?
C27 C32 N6 C35 178.8(6) . . . . ?
C34 C35 N6 C32 -1.3(9) . . . . ?
C40 C35 N6 C32 176.1(6) . . . . ?
O1 C21 O2 C22 2.5(10) . . . . ?
C16 C21 O2 C22 -179.4(6) . . . . ?
C23 C22 O2 C21 168.8(6) . . . . ?
O3 C40 O4 C41 -6.4(10) . . . . ?
C35 C40 O4 C41 171.5(6) . . . . ?
C42 C41 O4 C40 -175.3(6) . . . . ?
C35 C34 C38 C39 -99.5(11) . . . . ?
C33 C34 C38 C39 98.8(15) . . . . ?
C35 C34 C38A C39A 108(2) . . . . ?
C33 C34 C38A C39A -106.1(19) . . . . ?
F6 C131 S2 O16 -60.7(6) . . . . ?
F4 C131 S2 O16 178.1(5) . . . . ?
F5 C131 S2 O16 55.8(6) . . . . ?
F6 C131 S2 O17 59.8(7) . . . . ?
F4 C131 S2 O17 -61.4(6) . . . . ?
F5 C131 S2 O17 176.3(6) . . . . ?
F6 C131 S2 O18 179.1(6) . . . . ?
F4 C131 S2 O18 57.9(6) . . . . ?
F5 C131 S2 O18 -64.3(7) . . . . ?
F1 C130 S1 O15 56.1(5) . . . . ?
F2 C130 S1 O15 -65.5(5) . . . . ?
F3 C130 S1 O15 175.9(4) . . . . ?
F1 C130 S1 O14 176.5(4) . . . . ?
F2 C130 S1 O14 54.9(5) . . . . ?
F3 C130 S1 O14 -63.7(4) . . . . ?
F1 C130 S1 O13 -64.3(5) . . . . ?
F2 C130 S1 O13 174.0(4) . . . . ?
F3 C130 S1 O13 55.4(4) . . . . ?
