#------------------------------------------------------------------------------
#$Date: 2020-03-28 01:46:03 +0200 (Sat, 28 Mar 2020) $
#$Revision: 249798 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/13/45/4134577.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_4134577
loop_
_publ_author_name
'Fan, Liangxin'
'Hao, Jiamao'
'Yu, Jingxun'
'Ma, Xiaojun'
'Liu, Jingjing'
'Luan, Xinjun'
_publ_section_title
;
 Hydroxylamines as Bifunctional Single-Nitrogen Sources for the Rapid
 Assembly of Diverse Tricyclic Indole Scaffolds.
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/jacs.0c00403
_journal_year                    2020
_chemical_formula_moiety         'C31 H33 N O4 S'
_chemical_formula_sum            'C31 H33 N O4 S'
_chemical_formula_weight         515.64
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                92.427(3)
_cell_angle_beta                 93.426(3)
_cell_angle_gamma                92.778(4)
_cell_formula_units_Z            2
_cell_length_a                   9.2157(19)
_cell_length_b                   10.454(2)
_cell_length_c                   13.746(3)
_cell_measurement_reflns_used    982
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      20.067
_cell_measurement_theta_min      2.217
_cell_volume                     1319.0(5)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  ω
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0315
_diffrn_reflns_av_unetI/netI     0.0728
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            6603
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        24.998
_diffrn_reflns_theta_max         24.997
_diffrn_reflns_theta_min         1.486
_exptl_absorpt_coefficient_mu    0.161
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.298
_exptl_crystal_description       block
_exptl_crystal_F_000             548
_exptl_crystal_size_max          0.210
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.120
_exptl_transmission_factor_max   0.981
_exptl_transmission_factor_min   0.971
_refine_diff_density_max         0.677
_refine_diff_density_min         -0.692
_refine_diff_density_rms         0.245
_refine_ls_extinction_coef       0.055(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   0.990
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     336
_refine_ls_number_reflns         4589
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.990
_refine_ls_R_factor_all          0.1089
_refine_ls_R_factor_gt           0.0658
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1240P)²+0.4465P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1641
_refine_ls_wR_factor_ref         0.2223
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2961
_reflns_number_total             4589
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ja0c00403_si_007.cif
_cod_data_source_block           xb2408_0m
_cod_database_code               4134577
_shelx_shelxl_version_number     2014/7
_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   0.967
_shelx_estimated_absorpt_t_max   0.981
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.5288(4) 0.9481(3) 0.7100(3) 0.0353(8) Uani 1 1 d . . . . .
C2 C 0.4804(4) 1.0657(3) 0.7613(3) 0.0386(9) Uani 1 1 d . . . . .
C3 C 0.5804(4) 1.1489(4) 0.8137(3) 0.0494(10) Uani 1 1 d . . . . .
H3 H 0.6762 1.1261 0.8244 0.059 Uiso 1 1 calc R U . . .
C4 C 0.5390(6) 1.2649(4) 0.8500(3) 0.0628(13) Uani 1 1 d . . . . .
H4 H 0.6076 1.3204 0.8843 0.075 Uiso 1 1 calc R U . . .
C5 C 0.3990(6) 1.3000(4) 0.8365(4) 0.0653(13) Uani 1 1 d . . . . .
H5 H 0.3717 1.3787 0.8615 0.078 Uiso 1 1 calc R U . . .
C6 C 0.2991(5) 1.2176(4) 0.7856(4) 0.0645(13) Uani 1 1 d . . . . .
H6 H 0.2032 1.2405 0.7764 0.077 Uiso 1 1 calc R U . . .
C7 C 0.3388(4) 1.1011(4) 0.7476(3) 0.0486(10) Uani 1 1 d . . . . .
H7 H 0.2700 1.0464 0.7128 0.058 Uiso 1 1 calc R U . . .
C8 C 0.6052(4) 0.9432(3) 0.6298(3) 0.0371(8) Uani 1 1 d . . . . .
C9 C 0.6155(4) 0.8108(3) 0.5997(3) 0.0376(9) Uani 1 1 d . . . . .
C10 C 0.5473(4) 0.7353(3) 0.6662(3) 0.0385(9) Uani 1 1 d . . . . .
C11 C 0.5553(4) 0.6019(3) 0.6631(3) 0.0439(9) Uani 1 1 d . . . . .
H11 H 0.5114 0.5523 0.7088 0.053 Uiso 1 1 calc R U . . .
C12 C 0.6305(4) 0.5467(4) 0.5901(3) 0.0452(10) Uani 1 1 d . . . . .
C13 C 0.6864(5) 0.6209(4) 0.5174(3) 0.0508(11) Uani 1 1 d . . . . .
H13 H 0.7286 0.5805 0.4653 0.061 Uiso 1 1 calc R U . . .
C14 C 0.6806(4) 0.7516(4) 0.5210(3) 0.0465(10) Uani 1 1 d . . . . .
H14 H 0.7187 0.7999 0.4724 0.056 Uiso 1 1 calc R U . . .
C15 C 0.6659(5) 0.4077(4) 0.5922(3) 0.0615(12) Uani 1 1 d . . . . .
H15A H 0.6206 0.3676 0.6459 0.074 Uiso 1 1 calc R U . . .
H15B H 0.6297 0.3627 0.5318 0.074 Uiso 1 1 calc R U . . .
C16 C 0.8828(5) 0.4287(4) 0.6957(4) 0.0569(11) Uani 1 1 d . . . . .
C17 C 1.0430(5) 0.4644(5) 0.6960(4) 0.0734(14) Uani 1 1 d . . . . .
H17A H 1.0899 0.4010 0.6569 0.088 Uiso 1 1 calc R U . . .
H17B H 1.0858 0.4643 0.7622 0.088 Uiso 1 1 calc R U . . .
C18 C 1.0696(5) 0.5974(4) 0.6551(3) 0.0622(12) Uani 1 1 d . . . . .
H18A H 1.1737 0.6159 0.6543 0.075 Uiso 1 1 calc R U . . .
H18B H 1.0292 0.5958 0.5883 0.075 Uiso 1 1 calc R U . . .
C19 C 1.0038(5) 0.7036(4) 0.7127(3) 0.0567(11) Uani 1 1 d . . . . .
H19A H 1.0518 0.7114 0.7776 0.068 Uiso 1 1 calc R U . . .
H19B H 0.9018 0.6808 0.7195 0.068 Uiso 1 1 calc R U . . .
C20 C 1.0165(5) 0.8322(4) 0.6662(3) 0.0549(11) Uani 1 1 d . . . . .
H20A H 0.9728 0.8234 0.6001 0.066 Uiso 1 1 calc R U . . .
H20B H 1.1186 0.8572 0.6624 0.066 Uiso 1 1 calc R U . . .
C21 C 0.9429(5) 0.9382(4) 0.7220(3) 0.0546(11) Uani 1 1 d . . . . .
H21A H 0.9978 0.9571 0.7838 0.066 Uiso 1 1 calc R U . . .
H21B H 0.8462 0.9063 0.7363 0.066 Uiso 1 1 calc R U . . .
C22 C 0.9295(5) 1.0639(4) 0.6680(4) 0.0610(12) Uani 1 1 d . . . . .
H22A H 0.8914 1.1269 0.7123 0.073 Uiso 1 1 calc R U . . .
H22B H 1.0267 1.0949 0.6543 0.073 Uiso 1 1 calc R U . . .
C23 C 0.8356(4) 1.0592(4) 0.5732(3) 0.0510(10) Uani 1 1 d . . . . .
H23A H 0.8593 0.9841 0.5346 0.061 Uiso 1 1 calc R U . . .
H23B H 0.8629 1.1338 0.5375 0.061 Uiso 1 1 calc R U . . .
C24 C 0.6708(4) 1.0553(4) 0.5804(3) 0.0471(10) Uani 1 1 d . . . . .
H24A H 0.6460 1.1331 0.6152 0.057 Uiso 1 1 calc R U . . .
H24B H 0.6256 1.0562 0.5149 0.057 Uiso 1 1 calc R U . . .
C25 C 0.6211(4) 0.7711(4) 0.9073(3) 0.0441(9) Uani 1 1 d . . . . .
C26 C 0.6967(5) 0.6599(4) 0.9026(3) 0.0530(11) Uani 1 1 d . . . . .
H26 H 0.6544 0.5862 0.8702 0.064 Uiso 1 1 calc R U . . .
C27 C 0.8350(5) 0.6593(5) 0.9465(3) 0.0638(13) Uani 1 1 d . . . . .
H27 H 0.8859 0.5847 0.9431 0.077 Uiso 1 1 calc R U . . .
C28 C 0.8994(5) 0.7674(5) 0.9954(3) 0.0589(12) Uani 1 1 d . . . . .
C29 C 0.8192(5) 0.8762(4) 1.0009(3) 0.0609(12) Uani 1 1 d . . . . .
H29 H 0.8599 0.9491 1.0352 0.073 Uiso 1 1 calc R U . . .
C30 C 0.6820(5) 0.8795(4) 0.9571(3) 0.0520(11) Uani 1 1 d . . . . .
H30 H 0.6307 0.9538 0.9611 0.062 Uiso 1 1 calc R U . . .
C31 C 1.0514(6) 0.7657(6) 1.0413(4) 0.0922(18) Uani 1 1 d . . . . .
H31A H 1.0743 0.8441 1.0791 0.138 Uiso 1 1 calc R U . . .
H31B H 1.1188 0.7574 0.9911 0.138 Uiso 1 1 calc R U . . .
H31C H 1.0581 0.6945 1.0829 0.138 Uiso 1 1 calc R U . . .
N1 N 0.4832(3) 0.8198(3) 0.7340(2) 0.0393(7) Uani 1 1 d . . . . .
O1 O 0.3824(3) 0.6493(3) 0.8344(2) 0.0563(8) Uani 1 1 d . . . . .
O2 O 0.3711(3) 0.8769(3) 0.8887(2) 0.0540(8) Uani 1 1 d . . . . .
O3 O 0.8135(4) 0.4277(3) 0.7664(2) 0.0710(9) Uani 1 1 d . . . . .
O4 O 0.8239(4) 0.4021(3) 0.6043(2) 0.0636(9) Uani 1 1 d . . . . .
S1 S 0.44810(10) 0.77608(9) 0.84654(7) 0.0434(3) 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 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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
C8 C1 N1 109.5(3) . . ?
C8 C1 C2 126.7(3) . . ?
N1 C1 C2 123.4(3) . . ?
C7 C2 C3 118.7(4) . . ?
C7 C2 C1 120.4(3) . . ?
C3 C2 C1 120.5(3) . . ?
C4 C3 C2 120.3(4) . . ?
C4 C3 H3 119.8 . . ?
C2 C3 H3 119.8 . . ?
C5 C4 C3 121.0(4) . . ?
C5 C4 H4 119.5 . . ?
C3 C4 H4 119.5 . . ?
C6 C5 C4 119.0(4) . . ?
C6 C5 H5 120.5 . . ?
C4 C5 H5 120.5 . . ?
C5 C6 C7 120.9(4) . . ?
C5 C6 H6 119.5 . . ?
C7 C6 H6 119.5 . . ?
C2 C7 C6 120.1(4) . . ?
C2 C7 H7 120.0 . . ?
C6 C7 H7 120.0 . . ?
C1 C8 C9 108.1(3) . . ?
C1 C8 C24 126.4(3) . . ?
C9 C8 C24 125.5(3) . . ?
C10 C9 C14 119.4(3) . . ?
C10 C9 C8 108.6(3) . . ?
C14 C9 C8 132.0(3) . . ?
C9 C10 C11 121.7(3) . . ?
C9 C10 N1 107.4(3) . . ?
C11 C10 N1 130.8(3) . . ?
C12 C11 C10 117.7(4) . . ?
C12 C11 H11 121.2 . . ?
C10 C11 H11 121.2 . . ?
C11 C12 C13 120.7(4) . . ?
C11 C12 C15 120.5(4) . . ?
C13 C12 C15 118.6(4) . . ?
C14 C13 C12 121.6(4) . . ?
C14 C13 H13 119.2 . . ?
C12 C13 H13 119.2 . . ?
C13 C14 C9 118.4(4) . . ?
C13 C14 H14 120.8 . . ?
C9 C14 H14 120.8 . . ?
O4 C15 C12 107.8(3) . . ?
O4 C15 H15A 110.1 . . ?
C12 C15 H15A 110.1 . . ?
O4 C15 H15B 110.1 . . ?
C12 C15 H15B 110.1 . . ?
H15A C15 H15B 108.5 . . ?
O3 C16 O4 123.3(5) . . ?
O3 C16 C17 125.0(5) . . ?
O4 C16 C17 111.7(4) . . ?
C16 C17 C18 111.1(3) . . ?
C16 C17 H17A 109.4 . . ?
C18 C17 H17A 109.4 . . ?
C16 C17 H17B 109.4 . . ?
C18 C17 H17B 109.4 . . ?
H17A C17 H17B 108.0 . . ?
C19 C18 C17 113.6(4) . . ?
C19 C18 H18A 108.9 . . ?
C17 C18 H18A 108.9 . . ?
C19 C18 H18B 108.9 . . ?
C17 C18 H18B 108.9 . . ?
H18A C18 H18B 107.7 . . ?
C18 C19 C20 113.3(4) . . ?
C18 C19 H19A 108.9 . . ?
C20 C19 H19A 108.9 . . ?
C18 C19 H19B 108.9 . . ?
C20 C19 H19B 108.9 . . ?
H19A C19 H19B 107.7 . . ?
C19 C20 C21 113.2(4) . . ?
C19 C20 H20A 108.9 . . ?
C21 C20 H20A 108.9 . . ?
C19 C20 H20B 108.9 . . ?
C21 C20 H20B 108.9 . . ?
H20A C20 H20B 107.8 . . ?
C20 C21 C22 114.7(4) . . ?
C20 C21 H21A 108.6 . . ?
C22 C21 H21A 108.6 . . ?
C20 C21 H21B 108.6 . . ?
C22 C21 H21B 108.6 . . ?
H21A C21 H21B 107.6 . . ?
C23 C22 C21 117.7(4) . . ?
C23 C22 H22A 107.9 . . ?
C21 C22 H22A 107.9 . . ?
C23 C22 H22B 107.9 . . ?
C21 C22 H22B 107.9 . . ?
H22A C22 H22B 107.2 . . ?
C22 C23 C24 117.4(4) . . ?
C22 C23 H23A 107.9 . . ?
C24 C23 H23A 107.9 . . ?
C22 C23 H23B 107.9 . . ?
C24 C23 H23B 107.9 . . ?
H23A C23 H23B 107.2 . . ?
C8 C24 C23 116.4(3) . . ?
C8 C24 H24A 108.2 . . ?
C23 C24 H24A 108.2 . . ?
C8 C24 H24B 108.2 . . ?
C23 C24 H24B 108.2 . . ?
H24A C24 H24B 107.3 . . ?
C30 C25 C26 120.5(4) . . ?
C30 C25 S1 119.4(3) . . ?
C26 C25 S1 120.1(3) . . ?
C27 C26 C25 119.4(4) . . ?
C27 C26 H26 120.3 . . ?
C25 C26 H26 120.3 . . ?
C28 C27 C26 121.2(4) . . ?
C28 C27 H27 119.4 . . ?
C26 C27 H27 119.4 . . ?
C27 C28 C29 117.9(4) . . ?
C27 C28 C31 120.4(5) . . ?
C29 C28 C31 121.6(5) . . ?
C30 C29 C28 122.0(4) . . ?
C30 C29 H29 119.0 . . ?
C28 C29 H29 119.0 . . ?
C29 C30 C25 119.0(4) . . ?
C29 C30 H30 120.5 . . ?
C25 C30 H30 120.5 . . ?
C28 C31 H31A 109.5 . . ?
C28 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C28 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C10 N1 C1 106.2(3) . . ?
C10 N1 S1 121.8(2) . . ?
C1 N1 S1 124.4(2) . . ?
C16 O4 C15 115.6(3) . . ?
O2 S1 O1 120.29(18) . . ?
O2 S1 N1 106.16(16) . . ?
O1 S1 N1 105.64(17) . . ?
O2 S1 C25 109.68(18) . . ?
O1 S1 C25 109.59(18) . . ?
N1 S1 C25 104.16(17) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C8 1.345(5) . ?
C1 N1 1.444(4) . ?
C1 C2 1.491(5) . ?
C2 C7 1.377(5) . ?
C2 C3 1.384(5) . ?
C3 C4 1.371(6) . ?
C3 H3 0.9300 . ?
C4 C5 1.363(7) . ?
C4 H4 0.9300 . ?
C5 C6 1.368(7) . ?
C5 H5 0.9300 . ?
C6 C7 1.379(6) . ?
C6 H6 0.9300 . ?
C7 H7 0.9300 . ?
C8 C9 1.436(5) . ?
C8 C24 1.499(5) . ?
C9 C10 1.390(5) . ?
C9 C14 1.404(5) . ?
C10 C11 1.399(5) . ?
C10 N1 1.430(4) . ?
C11 C12 1.375(5) . ?
C11 H11 0.9300 . ?
C12 C13 1.399(6) . ?
C12 C15 1.505(5) . ?
C13 C14 1.369(5) . ?
C13 H13 0.9300 . ?
C14 H14 0.9300 . ?
C15 O4 1.460(5) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C16 O3 1.195(5) . ?
C16 O4 1.351(5) . ?
C16 C17 1.504(7) . ?
C17 C18 1.536(6) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C18 C19 1.508(6) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C19 C20 1.516(6) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C20 C21 1.529(6) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C21 C22 1.543(6) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C22 C23 1.518(6) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C23 C24 1.526(5) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C25 C30 1.376(5) . ?
C25 C26 1.385(5) . ?
C25 S1 1.759(4) . ?
C26 C27 1.377(6) . ?
C26 H26 0.9300 . ?
C27 C28 1.380(6) . ?
C27 H27 0.9300 . ?
C28 C29 1.388(6) . ?
C28 C31 1.502(6) . ?
C29 C30 1.370(6) . ?
C29 H29 0.9300 . ?
C30 H30 0.9300 . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
N1 S1 1.677(3) . ?
O1 S1 1.429(3) . ?
O2 S1 1.422(3) . ?
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
C30 H30 O2 0.93 2.66 3.317(5) 127.9 2_677
C11 H11 O1 0.93 2.37 2.960(5) 120.7 .
C11 H11 O1 0.93 2.37 2.960(5) 120.7 .
C11 H11 O1 0.93 2.37 2.960(5) 120.7 .
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
C8 C1 C2 C7 101.1(5) . . . . ?
N1 C1 C2 C7 -70.8(5) . . . . ?
C8 C1 C2 C3 -71.0(5) . . . . ?
N1 C1 C2 C3 117.0(4) . . . . ?
C7 C2 C3 C4 -0.8(6) . . . . ?
C1 C2 C3 C4 171.4(4) . . . . ?
C2 C3 C4 C5 0.9(7) . . . . ?
C3 C4 C5 C6 -0.2(7) . . . . ?
C4 C5 C6 C7 -0.5(7) . . . . ?
C3 C2 C7 C6 0.2(6) . . . . ?
C1 C2 C7 C6 -172.1(4) . . . . ?
C5 C6 C7 C2 0.5(7) . . . . ?
N1 C1 C8 C9 -1.4(4) . . . . ?
C2 C1 C8 C9 -174.3(3) . . . . ?
N1 C1 C8 C24 179.4(3) . . . . ?
C2 C1 C8 C24 6.6(6) . . . . ?
C1 C8 C9 C10 -2.0(4) . . . . ?
C24 C8 C9 C10 177.1(3) . . . . ?
C1 C8 C9 C14 179.0(4) . . . . ?
C24 C8 C9 C14 -1.8(6) . . . . ?
C14 C9 C10 C11 7.2(5) . . . . ?
C8 C9 C10 C11 -171.9(3) . . . . ?
C14 C9 C10 N1 -176.2(3) . . . . ?
C8 C9 C10 N1 4.7(4) . . . . ?
C9 C10 C11 C12 -1.5(5) . . . . ?
N1 C10 C11 C12 -177.3(3) . . . . ?
C10 C11 C12 C13 -5.1(6) . . . . ?
C10 C11 C12 C15 169.4(3) . . . . ?
C11 C12 C13 C14 6.2(6) . . . . ?
C15 C12 C13 C14 -168.4(4) . . . . ?
C12 C13 C14 C9 -0.5(6) . . . . ?
C10 C9 C14 C13 -6.0(5) . . . . ?
C8 C9 C14 C13 172.8(4) . . . . ?
C11 C12 C15 O4 -114.7(4) . . . . ?
C13 C12 C15 O4 59.8(5) . . . . ?
O3 C16 C17 C18 -106.1(5) . . . . ?
O4 C16 C17 C18 71.5(5) . . . . ?
C16 C17 C18 C19 60.5(6) . . . . ?
C17 C18 C19 C20 -173.9(4) . . . . ?
C18 C19 C20 C21 177.1(4) . . . . ?
C19 C20 C21 C22 -169.7(4) . . . . ?
C20 C21 C22 C23 63.8(5) . . . . ?
C21 C22 C23 C24 76.9(5) . . . . ?
C1 C8 C24 C23 120.2(4) . . . . ?
C9 C8 C24 C23 -58.8(5) . . . . ?
C22 C23 C24 C8 -60.3(5) . . . . ?
C30 C25 C26 C27 -1.5(6) . . . . ?
S1 C25 C26 C27 176.8(3) . . . . ?
C25 C26 C27 C28 0.3(7) . . . . ?
C26 C27 C28 C29 1.3(7) . . . . ?
C26 C27 C28 C31 -178.9(5) . . . . ?
C27 C28 C29 C30 -1.9(7) . . . . ?
C31 C28 C29 C30 178.3(4) . . . . ?
C28 C29 C30 C25 0.8(7) . . . . ?
C26 C25 C30 C29 1.0(6) . . . . ?
S1 C25 C30 C29 -177.4(3) . . . . ?
C9 C10 N1 C1 -5.4(4) . . . . ?
C11 C10 N1 C1 170.7(4) . . . . ?
C9 C10 N1 S1 -156.1(3) . . . . ?
C11 C10 N1 S1 20.1(5) . . . . ?
C8 C1 N1 C10 4.3(4) . . . . ?
C2 C1 N1 C10 177.4(3) . . . . ?
C8 C1 N1 S1 153.9(3) . . . . ?
C2 C1 N1 S1 -32.9(4) . . . . ?
O3 C16 O4 C15 16.9(6) . . . . ?
C17 C16 O4 C15 -160.7(3) . . . . ?
C12 C15 O4 C16 77.6(4) . . . . ?
C10 N1 S1 O2 -173.7(3) . . . . ?
C1 N1 S1 O2 41.1(3) . . . . ?
C10 N1 S1 O1 -45.0(3) . . . . ?
C1 N1 S1 O1 169.8(3) . . . . ?
C10 N1 S1 C25 70.5(3) . . . . ?
C1 N1 S1 C25 -74.7(3) . . . . ?
C30 C25 S1 O2 -22.8(4) . . . . ?
C26 C25 S1 O2 158.8(3) . . . . ?
C30 C25 S1 O1 -156.9(3) . . . . ?
C26 C25 S1 O1 24.7(4) . . . . ?
C30 C25 S1 N1 90.4(3) . . . . ?
C26 C25 S1 N1 -87.9(3) . . . . ?
