#------------------------------------------------------------------------------
#$Date: 2024-12-16 19:33:52 +0200 (Mon, 16 Dec 2024) $
#$Revision: 296876 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/15/85/7158586.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_7158586
loop_
_publ_author_name
'Tian, Heng-Zhi'
'Wu, Sheng-Feng'
'Zhuang, Guo-Wei'
'Lin, Guo-Qiang'
'Sun, Xing-Wen'
_publ_section_title
;
 Base-controlled dearomative [3+2] cycloadditions between 3-nitro-indoles
 and fumaric acid amide esters
;
_journal_name_full               'Organic & Biomolecular Chemistry'
_journal_paper_doi               10.1039/D2OB00296E
_journal_year                    2022
_chemical_formula_sum            'C28 H27 N3 O8 S'
_chemical_formula_weight         565.58
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_update_record
;
2021-06-07 deposited with the CCDC.	2022-03-21 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 111.897(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   23.1540(14)
_cell_length_b                   10.2807(6)
_cell_length_c                   24.2524(15)
_cell_measurement_reflns_used    9400
_cell_measurement_temperature    197.(2)
_cell_measurement_theta_max      72.4809
_cell_measurement_theta_min      3.3321
_cell_volume                     5356.5(6)
_computing_cell_refinement       'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_data_reduction        'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_molecular_graphics    'shelXle (C.B. Huebschle, rev 924)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      197.(2)
_diffrn_detector_area_resol_mean 7.3910
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'd8 venture'
_diffrn_radiation_type           'cu k\a'
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0272
_diffrn_reflns_av_unetI/netI     0.0202
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            74191
_diffrn_reflns_theta_full        72.47
_diffrn_reflns_theta_max         72.47
_diffrn_reflns_theta_min         2.25
_exptl_absorpt_coefficient_mu    1.562
_exptl_absorpt_correction_T_max  0.81
_exptl_absorpt_correction_T_min  0.74
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction
;
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_density_diffrn    1.403
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2368
_exptl_crystal_size_max          0.190
_exptl_crystal_size_mid          0.170
_exptl_crystal_size_min          0.140
_refine_diff_density_max         0.348
_refine_diff_density_min         -0.423
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     725
_refine_ls_number_reflns         10542
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.0333
_refine_ls_R_factor_gt           0.0326
_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)+(0.0445P)²+2.6342P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0870
_refine_ls_wR_factor_ref         0.0878
_reflns_number_gt                10234
_reflns_number_total             10542
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2ob00296e2.cif
_cod_data_source_block           20190529THZA
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-Scan' was
changed to 'multi-scan' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 

2024-12-16
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C56 H54 N6 O16 S2'
_cod_original_formula_weight         1131.17
_cod_original_formula_units_Z            4
_cod_database_code               7158586
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S S1 0.72924(2) 0.56537(3) 0.27185(2) 0.01760(7) Uani d . . . 1 . .
S S2 0.27292(2) 0.67551(3) 0.23901(2) 0.01600(7) Uani d . . . 1 . .
O O1 0.55938(4) 1.11413(9) 0.07751(4) 0.0279(2) Uani d . . . 1 . .
O O2 0.73741(4) 0.42806(9) 0.28070(4) 0.02371(19) Uani d . . . 1 . .
O O3 0.77362(4) 0.64310(9) 0.25886(4) 0.02373(19) Uani d . . . 1 . .
O O4 0.69723(4) 0.63050(8) 0.10829(4) 0.01831(17) Uani d . . . 1 . .
O O5 0.63282(4) 0.96530(10) 0.12141(5) 0.0346(2) Uani d . . . 1 . .
O O6 0.58337(4) 0.70355(10) 0.01946(4) 0.0262(2) Uani d . . . 1 . .
N N6 0.42394(5) 0.38726(10) 0.30945(5) 0.0221(2) Uani d . . . 1 . .
O O7 0.52313(5) 0.89452(11) 0.19176(5) 0.0371(2) Uani d . . . 1 . .
N N7 0.57474(5) 0.84653(11) 0.20404(5) 0.0224(2) Uani d . . . 1 . .
O O8 0.29606(4) 0.60036(8) 0.40005(4) 0.01778(17) Uani d . . . 1 . .
O O9 0.40364(4) 0.50888(9) 0.49117(4) 0.02475(19) Uani d . . . 1 . .
O O10 0.36198(4) 0.25844(9) 0.38489(4) 0.0294(2) Uani d . . . 1 . .
O O11 0.43669(4) 0.11074(9) 0.42771(4) 0.0279(2) Uani d . . . 1 . .
O O12 0.37931(5) 0.36125(10) 0.26448(4) 0.0333(2) Uani d . . . 1 . .
O O13 0.47526(5) 0.33682(11) 0.32289(5) 0.0398(3) Uani d . . . 1 . .
O O14 0.26602(4) 0.81345(8) 0.23139(4) 0.02219(18) Uani d . . . 1 . .
O O15 0.22661(4) 0.59816(9) 0.24903(4) 0.02175(18) Uani d . . . 1 . .
N N1 0.66305(5) 0.58134(10) 0.21353(4) 0.0182(2) Uani d . . . 1 . .
N N2 0.64398(4) 0.66837(10) 0.11737(4) 0.0165(2) Uani d . . . 1 . .
N N4 0.33745(4) 0.65537(9) 0.29920(4) 0.0170(2) Uani d . . . 1 . .
N N5 0.35034(4) 0.56122(9) 0.39330(4) 0.01572(19) Uani d . . . 1 . .
C C1 0.57678(9) 1.34195(16) 0.07171(9) 0.0545(5) Uani d . . . 1 . .
H H16 0.556176 1.338475 0.028353 0.082 Uiso calc U . R 1 . .
H H15 0.608181 1.411097 0.082707 0.082 Uiso calc U . R 1 . .
H H1 0.545837 1.359926 0.089383 0.082 Uiso calc U . R 1 . .
O O16 0.62055(5) 0.87767(11) 0.24645(5) 0.0389(3) Uani d . . . 1 . .
C C2 0.60751(7) 1.21443(14) 0.09410(7) 0.0357(3) Uani d . . . 1 . .
H H14 0.638699 1.195086 0.076295 0.043 Uiso calc U . R 1 . .
H H17 0.629011 1.217361 0.137835 0.043 Uiso calc U . R 1 . .
C C3 0.57922(6) 0.99338(12) 0.09443(5) 0.0205(2) Uani d . . . 1 . .
C C4 0.52652(6) 0.89728(12) 0.07508(5) 0.0209(2) Uani d . . . 1 . .
H H12 0.508191 0.895091 0.031113 0.025 Uiso calc U . R 1 . .
H H13 0.493815 0.927374 0.089214 0.025 Uiso calc U . R 1 . .
C C5 0.54615(5) 0.75912(11) 0.09825(5) 0.0170(2) Uani d . . . 1 . .
H H18 0.50825 0.702728 0.083621 0.02 Uiso calc U . R 1 . .
C C6 0.57985(5) 0.73356(11) 0.16569(5) 0.0170(2) Uani d . . . 1 . .
C C7 0.64871(5) 0.70003(11) 0.17706(5) 0.0156(2) Uani d . . . 1 . .
H H19 0.678076 0.773266 0.19524 0.019 Uiso calc U . R 1 . .
C C8 0.71590(5) 0.63278(12) 0.33286(5) 0.0197(2) Uani d . . . 1 . .
C C9 0.68923(6) 0.55676(12) 0.36466(6) 0.0224(3) Uani d . . . 1 . .
H H4 0.680217 0.467599 0.354964 0.027 Uiso calc U . R 1 . .
C C10 0.67598(6) 0.61295(14) 0.41075(6) 0.0266(3) Uani d . . . 1 . .
H H26 0.657841 0.561537 0.432596 0.032 Uiso calc U . R 1 . .
C C11 0.68895(7) 0.74374(14) 0.42533(6) 0.0292(3) Uani d . . . 1 . .
C C12 0.67223(9) 0.80547(18) 0.47392(7) 0.0428(4) Uani d . . . 1 . .
H H3 0.708511 0.803591 0.511318 0.064 Uiso calc U . R 1 . .
H H27 0.637935 0.75704 0.478683 0.064 Uiso calc U . R 1 . .
H H2 0.659412 0.895815 0.463272 0.064 Uiso calc U . R 1 . .
C C13 0.60638(6) 0.52714(12) 0.21308(5) 0.0200(2) Uani d . . . 1 . .
C C14 0.55721(6) 0.61226(12) 0.18664(5) 0.0199(2) Uani d . . . 1 . .
C C15 0.72901(6) 0.74585(12) 0.09835(6) 0.0212(2) Uani d . . . 1 . .
H H11 0.733355 0.811776 0.129399 0.025 Uiso calc U . R 1 . .
H H10 0.704788 0.784511 0.059111 0.025 Uiso calc U . R 1 . .
C C16 0.79197(6) 0.70439(12) 0.10067(6) 0.0204(2) Uani d . . . 1 . .
C C17 0.83297(6) 0.63942(13) 0.15021(6) 0.0247(3) Uani d . . . 1 . .
H H5 0.820823 0.619874 0.182631 0.03 Uiso calc U . R 1 . .
C C18 0.89149(6) 0.60317(14) 0.15236(7) 0.0309(3) Uani d . . . 1 . .
H H6 0.918941 0.557385 0.185934 0.037 Uiso calc U . R 1 . .
C C19 0.91006(7) 0.63331(15) 0.10592(8) 0.0363(3) Uani d . . . 1 . .
H H9 0.95017 0.608354 0.107563 0.044 Uiso calc U . R 1 . .
C C20 0.87004(7) 0.69993(17) 0.05706(8) 0.0394(4) Uani d . . . 1 . .
H H7 0.882965 0.722061 0.025401 0.047 Uiso calc U . R 1 . .
C C21 0.81085(7) 0.73464(14) 0.05417(7) 0.0303(3) Uani d . . . 1 . .
H H8 0.78328 0.779197 0.020243 0.036 Uiso calc U . R 1 . .
C C22 0.59219(5) 0.70734(11) 0.07182(5) 0.0175(2) Uani d . . . 1 . .
C C24 0.49696(6) 0.57900(14) 0.17977(6) 0.0275(3) Uani d . . . 1 . .
H H20 0.463406 0.637299 0.16148 0.033 Uiso calc U . R 1 . .
C C25 0.48677(7) 0.45820(16) 0.20030(7) 0.0344(3) Uani d . . . 1 . .
H H23 0.445875 0.433493 0.196339 0.041 Uiso calc U . R 1 . .
C C26 0.53610(7) 0.37372(15) 0.22652(6) 0.0338(3) Uani d . . . 1 . .
H H22 0.52829 0.291864 0.240547 0.041 Uiso calc U . R 1 . .
C C27 0.59673(6) 0.40525(13) 0.23290(6) 0.0272(3) Uani d . . . 1 . .
H H21 0.630113 0.345948 0.25009 0.033 Uiso calc U . R 1 . .
C C28 0.73014(6) 0.76301(13) 0.34721(6) 0.0251(3) Uani d . . . 1 . .
H H24 0.74857 0.814214 0.32554 0.03 Uiso calc U . R 1 . .
C C29 0.71696(7) 0.81691(13) 0.39374(6) 0.0296(3) Uani d . . . 1 . .
H H25 0.727234 0.905331 0.404237 0.036 Uiso calc U . R 1 . .
C C30 0.33523(9) 0.45553(19) 0.03692(7) 0.0483(4) Uani d . . . 1 . .
H H30 0.336402 0.360376 0.039547 0.072 Uiso calc U . R 1 . .
H H31 0.376262 0.488152 0.040563 0.072 Uiso calc U . R 1 . .
H H28 0.304161 0.48215 -0.001493 0.072 Uiso calc U . R 1 . .
C C31 0.31811(6) 0.51069(15) 0.08631(6) 0.0293(3) Uani d . . . 1 . .
C C32 0.28943(7) 0.43358(14) 0.11587(6) 0.0296(3) Uani d . . . 1 . .
H H54 0.279715 0.345627 0.104021 0.035 Uiso calc U . R 1 . .
C C33 0.27474(6) 0.48290(12) 0.16240(6) 0.0235(3) Uani d . . . 1 . .
H H32 0.255452 0.429432 0.18252 0.028 Uiso calc U . R 1 . .
C C34 0.28889(5) 0.61224(12) 0.17891(5) 0.0181(2) Uani d . . . 1 . .
C C35 0.34893(5) 0.53441(11) 0.33402(5) 0.0150(2) Uani d . . . 1 . .
H H53 0.319442 0.462967 0.313485 0.018 Uiso calc U . R 1 . .
C C36 0.25930(6) 0.48556(12) 0.40133(7) 0.0251(3) Uani d . . . 1 . .
H H35 0.280454 0.434771 0.438041 0.03 Uiso calc U . R 1 . .
H H36 0.253711 0.429088 0.366646 0.03 Uiso calc U . R 1 . .
C C37 0.19758(6) 0.53381(12) 0.39949(6) 0.0219(2) Uani d . . . 1 . .
C C38 0.15634(6) 0.59067(14) 0.34811(7) 0.0288(3) Uani d . . . 1 . .
H H37 0.166968 0.597361 0.313975 0.035 Uiso calc U . R 1 . .
C C39 0.09956(7) 0.63790(16) 0.34639(8) 0.0397(4) Uani d . . . 1 . .
H H38 0.071394 0.676641 0.311015 0.048 Uiso calc U . R 1 . .
C C40 0.08380(7) 0.62887(15) 0.39575(9) 0.0430(4) Uani d . . . 1 . .
H H29 0.045102 0.662347 0.394543 0.052 Uiso calc U . R 1 . .
C C41 0.31700(6) 0.69191(12) 0.14983(5) 0.0211(2) Uani d . . . 1 . .
H H34 0.326358 0.780065 0.161473 0.025 Uiso calc U . R 1 . .
C C42 0.33112(6) 0.64032(14) 0.10353(6) 0.0267(3) Uani d . . . 1 . .
H H33 0.349991 0.694194 0.083163 0.032 Uiso calc U . R 1 . .
C C43 0.12447(8) 0.57091(16) 0.44708(8) 0.0399(4) Uani d . . . 1 . .
H H39 0.113494 0.563855 0.481 0.048 Uiso calc U . R 1 . .
C C44 0.18127(7) 0.52310(15) 0.44903(6) 0.0307(3) Uani d . . . 1 . .
H H40 0.209043 0.483021 0.484225 0.037 Uiso calc U . R 1 . .
C C45 0.39912(5) 0.51366(11) 0.43958(5) 0.0172(2) Uani d . . . 1 . .
C C46 0.44802(5) 0.46750(11) 0.41581(5) 0.0173(2) Uani d . . . 1 . .
H H48 0.485477 0.524373 0.433366 0.021 Uiso calc U . R 1 . .
C C47 0.46741(6) 0.32830(12) 0.43665(6) 0.0213(2) Uani d . . . 1 . .
H H41 0.501836 0.302243 0.424118 0.026 Uiso calc U . R 1 . .
H H42 0.483411 0.32615 0.480617 0.026 Uiso calc U . R 1 . .
C C48 0.41548(6) 0.23113(12) 0.41287(5) 0.0202(2) Uani d . . . 1 . .
C C49 0.39057(7) 0.00725(13) 0.40996(7) 0.0302(3) Uani d . . . 1 . .
H H47 0.369974 0.003822 0.366138 0.036 Uiso calc U . R 1 . .
H H46 0.358434 0.021613 0.427135 0.036 Uiso calc U . R 1 . .
C C50 0.42556(8) -0.11726(14) 0.43340(7) 0.0355(3) Uani d . . . 1 . .
H H45 0.455562 -0.132478 0.414334 0.053 Uiso calc U . R 1 . .
H H44 0.396129 -0.189985 0.424609 0.053 Uiso calc U . R 1 . .
H H43 0.447722 -0.110228 0.476481 0.053 Uiso calc U . R 1 . .
C C51 0.41803(5) 0.49824(11) 0.34836(5) 0.0168(2) Uani d . . . 1 . .
C C53 0.44346(6) 0.61946(12) 0.33028(5) 0.0201(2) Uani d . . . 1 . .
C C54 0.50497(6) 0.65064(14) 0.34037(6) 0.0278(3) Uani d . . . 1 . .
H H49 0.537651 0.59128 0.359946 0.033 Uiso calc U . R 1 . .
C C55 0.51743(7) 0.77083(16) 0.32108(7) 0.0340(3) Uani d . . . 1 . .
H H50 0.559075 0.794032 0.327133 0.041 Uiso calc U . R 1 . .
C C56 0.46936(7) 0.85713(14) 0.29304(6) 0.0314(3) Uani d . . . 1 . .
H H51 0.478854 0.938682 0.280029 0.038 Uiso calc U . R 1 . .
C C57 0.40771(6) 0.82798(13) 0.28337(6) 0.0253(3) Uani d . . . 1 . .
H H52 0.375189 0.888332 0.264736 0.03 Uiso calc U . R 1 . .
C C58 0.39566(5) 0.70658(12) 0.30216(5) 0.0189(2) Uani d . . . 1 . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 '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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O3 S1 O2 . . 121.35(6) ?
O3 S1 N1 . . 105.58(5) ?
O2 S1 N1 . . 104.70(5) ?
O3 S1 C8 . . 109.35(6) ?
O2 S1 C8 . . 108.48(6) ?
N1 S1 C8 . . 106.33(5) ?
O15 S2 O14 . . 121.29(5) ?
O15 S2 N4 . . 105.47(5) ?
O14 S2 N4 . . 104.87(5) ?
O15 S2 C34 . . 109.82(6) ?
O14 S2 C34 . . 107.92(5) ?
N4 S2 C34 . . 106.46(5) ?
C3 O1 C2 . . 115.62(10) ?
N2 O4 C15 . . 109.29(8) ?
O12 N6 O13 . . 124.03(11) ?
O12 N6 C51 . . 118.53(10) ?
O13 N6 C51 . . 117.14(10) ?
O16 N7 O7 . . 124.48(11) ?
O16 N7 C6 . . 118.53(10) ?
O7 N7 C6 . . 116.83(10) ?
N5 O8 C36 . . 109.19(8) ?
C48 O11 C49 . . 116.38(10) ?
C13 N1 C7 . . 108.65(9) ?
C13 N1 S1 . . 121.57(8) ?
C7 N1 S1 . . 121.58(8) ?
C22 N2 O4 . . 121.56(9) ?
C22 N2 C7 . . 117.60(9) ?
O4 N2 C7 . . 118.81(9) ?
C58 N4 C35 . . 108.58(9) ?
C58 N4 S2 . . 121.39(8) ?
C35 N4 S2 . . 121.26(8) ?
C45 N5 O8 . . 121.35(9) ?
C45 N5 C35 . . 117.16(9) ?
O8 N5 C35 . . 119.03(9) ?
C2 C1 H16 . . 109.5 ?
C2 C1 H15 . . 109.5 ?
H16 C1 H15 . . 109.5 ?
C2 C1 H1 . . 109.5 ?
H16 C1 H1 . . 109.5 ?
H15 C1 H1 . . 109.5 ?
O1 C2 C1 . . 107.97(12) ?
O1 C2 H14 . . 110.1 ?
C1 C2 H14 . . 110.1 ?
O1 C2 H17 . . 110.1 ?
C1 C2 H17 . . 110.1 ?
H14 C2 H17 . . 108.4 ?
O5 C3 O1 . . 123.91(12) ?
O5 C3 C4 . . 124.41(11) ?
O1 C3 C4 . . 111.67(10) ?
C3 C4 C5 . . 113.54(10) ?
C3 C4 H12 . . 108.9 ?
C5 C4 H12 . . 108.9 ?
C3 C4 H13 . . 108.9 ?
C5 C4 H13 . . 108.9 ?
H12 C4 H13 . . 107.7 ?
C22 C5 C4 . . 109.06(10) ?
C22 C5 C6 . . 103.18(9) ?
C4 C5 C6 . . 120.53(10) ?
C22 C5 H18 . . 107.8 ?
C4 C5 H18 . . 107.8 ?
C6 C5 H18 . . 107.8 ?
C14 C6 N7 . . 107.98(9) ?
C14 C6 C5 . . 113.16(10) ?
N7 C6 C5 . . 113.13(9) ?
C14 C6 C7 . . 102.65(9) ?
N7 C6 C7 . . 111.73(9) ?
C5 C6 C7 . . 107.74(9) ?
N2 C7 N1 . . 109.32(9) ?
N2 C7 C6 . . 100.53(9) ?
N1 C7 C6 . . 106.12(9) ?
N2 C7 H19 . . 113.3 ?
N1 C7 H19 . . 113.3 ?
C6 C7 H19 . . 113.3 ?
C28 C8 C9 . . 120.92(12) ?
C28 C8 S1 . . 119.26(10) ?
C9 C8 S1 . . 119.78(10) ?
C10 C9 C8 . . 119.21(12) ?
C10 C9 H4 . . 120.4 ?
C8 C9 H4 . . 120.4 ?
C9 C10 C11 . . 120.88(13) ?
C9 C10 H26 . . 119.6 ?
C11 C10 H26 . . 119.6 ?
C29 C11 C10 . . 118.77(13) ?
C29 C11 C12 . . 120.60(14) ?
C10 C11 C12 . . 120.62(14) ?
C11 C12 H3 . . 109.5 ?
C11 C12 H27 . . 109.5 ?
H3 C12 H27 . . 109.5 ?
C11 C12 H2 . . 109.5 ?
H3 C12 H2 . . 109.5 ?
H27 C12 H2 . . 109.5 ?
C14 C13 C27 . . 121.21(12) ?
C14 C13 N1 . . 110.60(10) ?
C27 C13 N1 . . 128.14(12) ?
C24 C14 C13 . . 121.03(12) ?
C24 C14 C6 . . 128.54(12) ?
C13 C14 C6 . . 110.35(10) ?
O4 C15 C16 . . 107.77(9) ?
O4 C15 H11 . . 110.2 ?
C16 C15 H11 . . 110.2 ?
O4 C15 H10 . . 110.2 ?
C16 C15 H10 . . 110.2 ?
H11 C15 H10 . . 108.5 ?
C21 C16 C17 . . 119.23(12) ?
C21 C16 C15 . . 120.14(12) ?
C17 C16 C15 . . 120.59(11) ?
C18 C17 C16 . . 120.21(12) ?
C18 C17 H5 . . 119.9 ?
C16 C17 H5 . . 119.9 ?
C19 C18 C17 . . 120.36(14) ?
C19 C18 H6 . . 119.8 ?
C17 C18 H6 . . 119.8 ?
C18 C19 C20 . . 119.77(13) ?
C18 C19 H9 . . 120.1 ?
C20 C19 H9 . . 120.1 ?
C19 C20 C21 . . 120.16(14) ?
C19 C20 H7 . . 119.9 ?
C21 C20 H7 . . 119.9 ?
C16 C21 C20 . . 120.25(14) ?
C16 C21 H8 . . 119.9 ?
C20 C21 H8 . . 119.9 ?
O6 C22 N2 . . 126.79(11) ?
O6 C22 C5 . . 125.45(11) ?
N2 C22 C5 . . 107.75(10) ?
C14 C24 C25 . . 118.38(13) ?
C14 C24 H20 . . 120.8 ?
C25 C24 H20 . . 120.8 ?
C26 C25 C24 . . 120.20(13) ?
C26 C25 H23 . . 119.9 ?
C24 C25 H23 . . 119.9 ?
C25 C26 C27 . . 121.96(13) ?
C25 C26 H22 . . 119.0 ?
C27 C26 H22 . . 119.0 ?
C13 C27 C26 . . 117.19(13) ?
C13 C27 H21 . . 121.4 ?
C26 C27 H21 . . 121.4 ?
C29 C28 C8 . . 118.90(13) ?
C29 C28 H24 . . 120.5 ?
C8 C28 H24 . . 120.5 ?
C28 C29 C11 . . 121.27(13) ?
C28 C29 H25 . . 119.4 ?
C11 C29 H25 . . 119.4 ?
C31 C30 H30 . . 109.5 ?
C31 C30 H31 . . 109.5 ?
H30 C30 H31 . . 109.5 ?
C31 C30 H28 . . 109.5 ?
H30 C30 H28 . . 109.5 ?
H31 C30 H28 . . 109.5 ?
C32 C31 C42 . . 118.74(12) ?
C32 C31 C30 . . 120.85(14) ?
C42 C31 C30 . . 120.41(14) ?
C33 C32 C31 . . 121.22(13) ?
C33 C32 H54 . . 119.4 ?
C31 C32 H54 . . 119.4 ?
C32 C33 C34 . . 118.65(12) ?
C32 C33 H32 . . 120.7 ?
C34 C33 H32 . . 120.7 ?
C41 C34 C33 . . 121.40(11) ?
C41 C34 S2 . . 119.06(9) ?
C33 C34 S2 . . 119.51(10) ?
N5 C35 N4 . . 109.91(9) ?
N5 C35 C51 . . 100.54(9) ?
N4 C35 C51 . . 106.39(9) ?
N5 C35 H53 . . 113.0 ?
N4 C35 H53 . . 113.0 ?
C51 C35 H53 . . 113.0 ?
O8 C36 C37 . . 106.77(10) ?
O8 C36 H35 . . 110.4 ?
C37 C36 H35 . . 110.4 ?
O8 C36 H36 . . 110.4 ?
C37 C36 H36 . . 110.4 ?
H35 C36 H36 . . 108.6 ?
C38 C37 C44 . . 119.48(12) ?
C38 C37 C36 . . 119.77(12) ?
C44 C37 C36 . . 120.75(12) ?
C37 C38 C39 . . 120.15(14) ?
C37 C38 H37 . . 119.9 ?
C39 C38 H37 . . 119.9 ?
C40 C39 C38 . . 120.33(15) ?
C40 C39 H38 . . 119.8 ?
C38 C39 H38 . . 119.8 ?
C39 C40 C43 . . 119.88(14) ?
C39 C40 H29 . . 120.1 ?
C43 C40 H29 . . 120.1 ?
C42 C41 C34 . . 118.79(12) ?
C42 C41 H34 . . 120.6 ?
C34 C41 H34 . . 120.6 ?
C41 C42 C31 . . 121.18(13) ?
C41 C42 H33 . . 119.4 ?
C31 C42 H33 . . 119.4 ?
C40 C43 C44 . . 120.07(14) ?
C40 C43 H39 . . 120.0 ?
C44 C43 H39 . . 120.0 ?
C43 C44 C37 . . 120.08(14) ?
C43 C44 H40 . . 120.0 ?
C37 C44 H40 . . 120.0 ?
O9 C45 N5 . . 126.36(11) ?
O9 C45 C46 . . 125.77(11) ?
N5 C45 C46 . . 107.87(10) ?
C45 C46 C47 . . 109.54(10) ?
C45 C46 C51 . . 103.38(9) ?
C47 C46 C51 . . 119.98(10) ?
C45 C46 H48 . . 107.8 ?
C47 C46 H48 . . 107.8 ?
C51 C46 H48 . . 107.8 ?
C48 C47 C46 . . 113.65(10) ?
C48 C47 H41 . . 108.8 ?
C46 C47 H41 . . 108.8 ?
C48 C47 H42 . . 108.8 ?
C46 C47 H42 . . 108.8 ?
H41 C47 H42 . . 107.7 ?
O10 C48 O11 . . 124.62(12) ?
O10 C48 C47 . . 124.72(11) ?
O11 C48 C47 . . 110.66(10) ?
O11 C49 C50 . . 106.11(11) ?
O11 C49 H47 . . 110.5 ?
C50 C49 H47 . . 110.5 ?
O11 C49 H46 . . 110.5 ?
C50 C49 H46 . . 110.5 ?
H47 C49 H46 . . 108.7 ?
C49 C50 H45 . . 109.5 ?
C49 C50 H44 . . 109.5 ?
H45 C50 H44 . . 109.5 ?
C49 C50 H43 . . 109.5 ?
H45 C50 H43 . . 109.5 ?
H44 C50 H43 . . 109.5 ?
C53 C51 N6 . . 107.70(9) ?
C53 C51 C35 . . 102.60(9) ?
N6 C51 C35 . . 111.42(9) ?
C53 C51 C46 . . 113.83(10) ?
N6 C51 C46 . . 113.15(9) ?
C35 C51 C46 . . 107.69(9) ?
C58 C53 C54 . . 120.95(12) ?
C58 C53 C51 . . 110.42(10) ?
C54 C53 C51 . . 128.59(12) ?
C55 C54 C53 . . 118.29(13) ?
C55 C54 H49 . . 120.9 ?
C53 C54 H49 . . 120.9 ?
C56 C55 C54 . . 120.30(13) ?
C56 C55 H50 . . 119.8 ?
C54 C55 H50 . . 119.8 ?
C55 C56 C57 . . 122.04(13) ?
C55 C56 H51 . . 119.0 ?
C57 C56 H51 . . 119.0 ?
C56 C57 C58 . . 117.17(13) ?
C56 C57 H52 . . 121.4 ?
C58 C57 H52 . . 121.4 ?
C53 C58 C57 . . 121.24(11) ?
C53 C58 N4 . . 110.63(10) ?
C57 C58 N4 . . 128.06(12) ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
S1 O3 . 1.4266(9) ?
S1 O2 . 1.4298(9) ?
S1 N1 . 1.6611(10) ?
S1 C8 . 1.7625(13) ?
S2 O15 . 1.4267(9) ?
S2 O14 . 1.4313(9) ?
S2 N4 . 1.6671(10) ?
S2 C34 . 1.7568(12) ?
O1 C3 . 1.3341(15) ?
O1 C2 . 1.4604(16) ?
O4 N2 . 1.3867(12) ?
O4 C15 . 1.4622(14) ?
O5 C3 . 1.2025(16) ?
O6 C22 . 1.2093(15) ?
N6 O12 . 1.2199(15) ?
N6 O13 . 1.2242(14) ?
N6 C51 . 1.5190(15) ?
O7 N7 . 1.2225(14) ?
N7 O16 . 1.2131(15) ?
N7 C6 . 1.5198(15) ?
O8 N5 . 1.3864(12) ?
O8 C36 . 1.4621(14) ?
O9 C45 . 1.2171(15) ?
O10 C48 . 1.2028(15) ?
O11 C48 . 1.3307(15) ?
O11 C49 . 1.4543(16) ?
N1 C13 . 1.4219(15) ?
N1 C7 . 1.4706(14) ?
N2 C22 . 1.3530(15) ?
N2 C7 . 1.4476(14) ?
N4 C58 . 1.4237(15) ?
N4 C35 . 1.4707(14) ?
N5 C45 . 1.3522(15) ?
N5 C35 . 1.4524(14) ?
C1 C2 . 1.494(2) ?
C1 H16 . 0.98 ?
C1 H15 . 0.98 ?
C1 H1 . 0.98 ?
C2 H14 . 0.99 ?
C2 H17 . 0.99 ?
C3 C4 . 1.5027(17) ?
C4 C5 . 1.5328(16) ?
C4 H12 . 0.99 ?
C4 H13 . 0.99 ?
C5 C22 . 1.5298(16) ?
C5 C6 . 1.5495(15) ?
C5 H18 . 1.0 ?
C6 C14 . 1.5121(16) ?
C6 C7 . 1.5521(15) ?
C7 H19 . 1.0 ?
C8 C28 . 1.3917(18) ?
C8 C9 . 1.3935(18) ?
C9 C10 . 1.3903(19) ?
C9 H4 . 0.95 ?
C10 C11 . 1.394(2) ?
C10 H26 . 0.95 ?
C11 C29 . 1.394(2) ?
C11 C12 . 1.510(2) ?
C12 H3 . 0.98 ?
C12 H27 . 0.98 ?
C12 H2 . 0.98 ?
C13 C14 . 1.3887(17) ?
C13 C27 . 1.3897(18) ?
C14 C24 . 1.3847(17) ?
C15 C16 . 1.4994(17) ?
C15 H11 . 0.99 ?
C15 H10 . 0.99 ?
C16 C21 . 1.3883(19) ?
C16 C17 . 1.3930(18) ?
C17 C18 . 1.3873(19) ?
C17 H5 . 0.95 ?
C18 C19 . 1.382(2) ?
C18 H6 . 0.95 ?
C19 C20 . 1.383(2) ?
C19 H9 . 0.95 ?
C20 C21 . 1.392(2) ?
C20 H7 . 0.95 ?
C21 H8 . 0.95 ?
C24 C25 . 1.391(2) ?
C24 H20 . 0.95 ?
C25 C26 . 1.386(2) ?
C25 H23 . 0.95 ?
C26 C27 . 1.392(2) ?
C26 H22 . 0.95 ?
C27 H21 . 0.95 ?
C28 C29 . 1.390(2) ?
C28 H24 . 0.95 ?
C29 H25 . 0.95 ?
C30 C31 . 1.5059(19) ?
C30 H30 . 0.98 ?
C30 H31 . 0.98 ?
C30 H28 . 0.98 ?
C31 C32 . 1.392(2) ?
C31 C42 . 1.396(2) ?
C32 C33 . 1.3900(19) ?
C32 H54 . 0.95 ?
C33 C34 . 1.3920(17) ?
C33 H32 . 0.95 ?
C34 C41 . 1.3908(18) ?
C35 C51 . 1.5504(15) ?
C35 H53 . 1.0 ?
C36 C37 . 1.4975(17) ?
C36 H35 . 0.99 ?
C36 H36 . 0.99 ?
C37 C38 . 1.385(2) ?
C37 C44 . 1.3916(19) ?
C38 C39 . 1.388(2) ?
C38 H37 . 0.95 ?
C39 C40 . 1.379(3) ?
C39 H38 . 0.95 ?
C40 C43 . 1.385(3) ?
C40 H29 . 0.95 ?
C41 C42 . 1.3867(18) ?
C41 H34 . 0.95 ?
C42 H33 . 0.95 ?
C43 C44 . 1.388(2) ?
C43 H39 . 0.95 ?
C44 H40 . 0.95 ?
C45 C46 . 1.5251(16) ?
C46 C47 . 1.5283(16) ?
C46 C51 . 1.5526(16) ?
C46 H48 . 1.0 ?
C47 C48 . 1.5030(17) ?
C47 H41 . 0.99 ?
C47 H42 . 0.99 ?
C49 C50 . 1.508(2) ?
C49 H47 . 0.99 ?
C49 H46 . 0.99 ?
C50 H45 . 0.98 ?
C50 H44 . 0.98 ?
C50 H43 . 0.98 ?
C51 C53 . 1.5115(16) ?
C53 C58 . 1.3889(18) ?
C53 C54 . 1.3896(17) ?
C54 C55 . 1.389(2) ?
C54 H49 . 0.95 ?
C55 C56 . 1.387(2) ?
C55 H50 . 0.95 ?
C56 C57 . 1.3902(19) ?
C56 H51 . 0.95 ?
C57 C58 . 1.3921(17) ?
C57 H52 . 0.95 ?
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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
O3 S1 N1 C13 . . . . -173.81(9) ?
O2 S1 N1 C13 . . . . 57.03(11) ?
C8 S1 N1 C13 . . . . -57.70(11) ?
O3 S1 N1 C7 . . . . -28.88(10) ?
O2 S1 N1 C7 . . . . -158.04(9) ?
C8 S1 N1 C7 . . . . 87.23(10) ?
C15 O4 N2 C22 . . . . 75.58(12) ?
C15 O4 N2 C7 . . . . -87.80(11) ?
O15 S2 N4 C58 . . . . 172.73(9) ?
O14 S2 N4 C58 . . . . -58.15(10) ?
C34 S2 N4 C58 . . . . 56.08(10) ?
O15 S2 N4 C35 . . . . 28.93(10) ?
O14 S2 N4 C35 . . . . 158.05(9) ?
C34 S2 N4 C35 . . . . -87.72(10) ?
C36 O8 N5 C45 . . . . -77.98(13) ?
C36 O8 N5 C35 . . . . 83.73(12) ?
C3 O1 C2 C1 . . . . -179.89(14) ?
C2 O1 C3 O5 . . . . -0.26(19) ?
C2 O1 C3 C4 . . . . -179.68(12) ?
O5 C3 C4 C5 . . . . 5.71(18) ?
O1 C3 C4 C5 . . . . -174.88(10) ?
C3 C4 C5 C22 . . . . -63.81(13) ?
C3 C4 C5 C6 . . . . 55.12(15) ?
O16 N7 C6 C14 . . . . 96.07(13) ?
O7 N7 C6 C14 . . . . -79.52(13) ?
O16 N7 C6 C5 . . . . -137.89(12) ?
O7 N7 C6 C5 . . . . 46.53(14) ?
O16 N7 C6 C7 . . . . -16.10(15) ?
O7 N7 C6 C7 . . . . 168.32(10) ?
C22 C5 C6 C14 . . . . -99.46(11) ?
C4 C5 C6 C14 . . . . 138.70(11) ?
C22 C5 C6 N7 . . . . 137.31(10) ?
C4 C5 C6 N7 . . . . 15.47(15) ?
C22 C5 C6 C7 . . . . 13.31(12) ?
C4 C5 C6 C7 . . . . -108.53(11) ?
C22 N2 C7 N1 . . . . 128.10(10) ?
O4 N2 C7 N1 . . . . -67.86(12) ?
C22 N2 C7 C6 . . . . 16.73(13) ?
O4 N2 C7 C6 . . . . -179.23(9) ?
C13 N1 C7 N2 . . . . -94.69(11) ?
S1 N1 C7 N2 . . . . 116.42(9) ?
C13 N1 C7 C6 . . . . 12.94(12) ?
S1 N1 C7 C6 . . . . -135.95(9) ?
C14 C6 C7 N2 . . . . 102.29(10) ?
N7 C6 C7 N2 . . . . -142.24(9) ?
C5 C6 C7 N2 . . . . -17.39(11) ?
C14 C6 C7 N1 . . . . -11.54(11) ?
N7 C6 C7 N1 . . . . 103.93(10) ?
C5 C6 C7 N1 . . . . -131.21(9) ?
O3 S1 C8 C28 . . . . 20.95(11) ?
O2 S1 C8 C28 . . . . 155.28(10) ?
N1 S1 C8 C28 . . . . -92.59(10) ?
O3 S1 C8 C9 . . . . -161.38(9) ?
O2 S1 C8 C9 . . . . -27.06(11) ?
N1 S1 C8 C9 . . . . 85.08(10) ?
C28 C8 C9 C10 . . . . 0.93(18) ?
S1 C8 C9 C10 . . . . -176.69(9) ?
C8 C9 C10 C11 . . . . 0.07(19) ?
C9 C10 C11 C29 . . . . -1.54(19) ?
C9 C10 C11 C12 . . . . 177.69(13) ?
C7 N1 C13 C14 . . . . -9.19(13) ?
S1 N1 C13 C14 . . . . 139.71(9) ?
C7 N1 C13 C27 . . . . 168.18(12) ?
S1 N1 C13 C27 . . . . -42.92(17) ?
C27 C13 C14 C24 . . . . 0.75(19) ?
N1 C13 C14 C24 . . . . 178.33(11) ?
C27 C13 C14 C6 . . . . -176.28(11) ?
N1 C13 C14 C6 . . . . 1.30(14) ?
N7 C6 C14 C24 . . . . 71.60(16) ?
C5 C6 C14 C24 . . . . -54.43(17) ?
C7 C6 C14 C24 . . . . -170.26(13) ?
N7 C6 C14 C13 . . . . -111.65(11) ?
C5 C6 C14 C13 . . . . 122.32(11) ?
C7 C6 C14 C13 . . . . 6.49(13) ?
N2 O4 C15 C16 . . . . 169.07(9) ?
O4 C15 C16 C21 . . . . 126.73(12) ?
O4 C15 C16 C17 . . . . -55.58(15) ?
C21 C16 C17 C18 . . . . -1.3(2) ?
C15 C16 C17 C18 . . . . -179.02(12) ?
C16 C17 C18 C19 . . . . 1.2(2) ?
C17 C18 C19 C20 . . . . 0.0(2) ?
C18 C19 C20 C21 . . . . -1.1(3) ?
C17 C16 C21 C20 . . . . 0.2(2) ?
C15 C16 C21 C20 . . . . 177.93(13) ?
C19 C20 C21 C16 . . . . 1.0(2) ?
O4 N2 C22 O6 . . . . 7.01(19) ?
C7 N2 C22 O6 . . . . 170.58(12) ?
O4 N2 C22 C5 . . . . -172.44(9) ?
C7 N2 C22 C5 . . . . -8.86(14) ?
C4 C5 C22 O6 . . . . -53.73(16) ?
C6 C5 C22 O6 . . . . 177.00(12) ?
C4 C5 C22 N2 . . . . 125.72(10) ?
C6 C5 C22 N2 . . . . -3.54(12) ?
C13 C14 C24 C25 . . . . 0.3(2) ?
C6 C14 C24 C25 . . . . 176.77(13) ?
C14 C24 C25 C26 . . . . -0.5(2) ?
C24 C25 C26 C27 . . . . -0.5(2) ?
C14 C13 C27 C26 . . . . -1.62(19) ?
N1 C13 C27 C26 . . . . -178.74(12) ?
C25 C26 C27 C13 . . . . 1.5(2) ?
C9 C8 C28 C29 . . . . -0.42(18) ?
S1 C8 C28 C29 . . . . 177.22(10) ?
C8 C28 C29 C11 . . . . -1.1(2) ?
C10 C11 C29 C28 . . . . 2.1(2) ?
C12 C11 C29 C28 . . . . -177.16(13) ?
C42 C31 C32 C33 . . . . -1.1(2) ?
C30 C31 C32 C33 . . . . 178.53(13) ?
C31 C32 C33 C34 . . . . 0.5(2) ?
C32 C33 C34 C41 . . . . 0.14(18) ?
C32 C33 C34 S2 . . . . -178.11(10) ?
O15 S2 C34 C41 . . . . 160.16(9) ?
O14 S2 C34 C41 . . . . 26.00(11) ?
N4 S2 C34 C41 . . . . -86.13(10) ?
O15 S2 C34 C33 . . . . -21.54(11) ?
O14 S2 C34 C33 . . . . -155.71(10) ?
N4 S2 C34 C33 . . . . 92.16(10) ?
C45 N5 C35 N4 . . . . -130.48(10) ?
O8 N5 C35 N4 . . . . 67.05(12) ?
C45 N5 C35 C51 . . . . -18.60(12) ?
O8 N5 C35 C51 . . . . 178.92(9) ?
C58 N4 C35 N5 . . . . 96.44(10) ?
S2 N4 C35 N5 . . . . -115.70(9) ?
C58 N4 C35 C51 . . . . -11.58(12) ?
S2 N4 C35 C51 . . . . 136.28(8) ?
N5 O8 C36 C37 . . . . -171.74(10) ?
O8 C36 C37 C38 . . . . 69.46(15) ?
O8 C36 C37 C44 . . . . -110.05(13) ?
C44 C37 C38 C39 . . . . 0.8(2) ?
C36 C37 C38 C39 . . . . -178.76(13) ?
C37 C38 C39 C40 . . . . 0.1(2) ?
C38 C39 C40 C43 . . . . -0.8(2) ?
C33 C34 C41 C42 . . . . -0.10(18) ?
S2 C34 C41 C42 . . . . 178.16(9) ?
C34 C41 C42 C31 . . . . -0.55(19) ?
C32 C31 C42 C41 . . . . 1.1(2) ?
C30 C31 C42 C41 . . . . -178.48(13) ?
C39 C40 C43 C44 . . . . 0.6(2) ?
C40 C43 C44 C37 . . . . 0.3(2) ?
C38 C37 C44 C43 . . . . -1.0(2) ?
C36 C37 C44 C43 . . . . 178.55(13) ?
O8 N5 C45 O9 . . . . -6.03(18) ?
C35 N5 C45 O9 . . . . -168.08(11) ?
O8 N5 C45 C46 . . . . 174.33(9) ?
C35 N5 C45 C46 . . . . 12.29(13) ?
O9 C45 C46 C47 . . . . 51.58(15) ?
N5 C45 C46 C47 . . . . -128.78(10) ?
O9 C45 C46 C51 . . . . -179.41(11) ?
N5 C45 C46 C51 . . . . 0.23(12) ?
C45 C46 C47 C48 . . . . 63.68(13) ?
C51 C46 C47 C48 . . . . -55.55(15) ?
C49 O11 C48 O10 . . . . -2.12(19) ?
C49 O11 C48 C47 . . . . 177.06(11) ?
C46 C47 C48 O10 . . . . -7.00(18) ?
C46 C47 C48 O11 . . . . 173.82(10) ?
C48 O11 C49 C50 . . . . -178.20(12) ?
O12 N6 C51 C53 . . . . -94.65(13) ?
O13 N6 C51 C53 . . . . 79.34(13) ?
O12 N6 C51 C35 . . . . 17.14(15) ?
O13 N6 C51 C35 . . . . -168.87(11) ?
O12 N6 C51 C46 . . . . 138.65(11) ?
O13 N6 C51 C46 . . . . -47.35(15) ?
N5 C35 C51 C53 . . . . -103.47(9) ?
N4 C35 C51 C53 . . . . 11.10(11) ?
N5 C35 C51 N6 . . . . 141.55(9) ?
N4 C35 C51 N6 . . . . -103.88(10) ?
N5 C35 C51 C46 . . . . 16.92(11) ?
N4 C35 C51 C46 . . . . 131.48(9) ?
C45 C46 C51 C53 . . . . 101.93(11) ?
C47 C46 C51 C53 . . . . -135.78(11) ?
C45 C46 C51 N6 . . . . -134.68(10) ?
C47 C46 C51 N6 . . . . -12.40(15) ?
C45 C46 C51 C35 . . . . -11.10(12) ?
C47 C46 C51 C35 . . . . 111.19(11) ?
N6 C51 C53 C58 . . . . 110.53(11) ?
C35 C51 C53 C58 . . . . -7.12(12) ?
C46 C51 C53 C58 . . . . -123.17(11) ?
N6 C51 C53 C54 . . . . -71.94(16) ?
C35 C51 C53 C54 . . . . 170.40(12) ?
C46 C51 C53 C54 . . . . 54.36(17) ?
C58 C53 C54 C55 . . . . -0.6(2) ?
C51 C53 C54 C55 . . . . -177.90(12) ?
C53 C54 C55 C56 . . . . 0.6(2) ?
C54 C55 C56 C57 . . . . 0.3(2) ?
C55 C56 C57 C58 . . . . -1.1(2) ?
C54 C53 C58 C57 . . . . -0.25(19) ?
C51 C53 C58 C57 . . . . 177.49(11) ?
C54 C53 C58 N4 . . . . -177.50(11) ?
C51 C53 C58 N4 . . . . 0.25(14) ?
C56 C57 C58 C53 . . . . 1.09(18) ?
C56 C57 C58 N4 . . . . 177.81(12) ?
C35 N4 C58 C53 . . . . 7.33(13) ?
S2 N4 C58 C53 . . . . -140.48(9) ?
C35 N4 C58 C57 . . . . -169.68(12) ?
S2 N4 C58 C57 . . . . 42.51(16) ?
