#------------------------------------------------------------------------------
#$Date: 2020-03-28 01:44:53 +0200 (Sat, 28 Mar 2020) $
#$Revision: 249795 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/13/45/4134574.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_4134574
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         'C30 H28 Br N O6 S'
_chemical_formula_sum            'C30 H28 Br N O6 S'
_chemical_formula_weight         610.50
_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                99.633(3)
_cell_angle_beta                 90.185(3)
_cell_angle_gamma                103.543(3)
_cell_formula_units_Z            2
_cell_length_a                   7.1258(11)
_cell_length_b                   11.6075(17)
_cell_length_c                   17.716(3)
_cell_measurement_reflns_used    1557
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      20.669
_cell_measurement_theta_min      2.335
_cell_volume                     1403.1(4)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  ω
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0270
_diffrn_reflns_av_unetI/netI     0.0670
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            7045
_diffrn_reflns_point_group_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         1.167
_exptl_absorpt_coefficient_mu    1.583
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.445
_exptl_crystal_description       block
_exptl_crystal_F_000             628
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.130
_exptl_transmission_factor_max   0.814
_exptl_transmission_factor_min   0.752
_refine_diff_density_max         0.311
_refine_diff_density_min         -0.292
_refine_diff_density_rms         0.072
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     355
_refine_ls_number_reflns         4887
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.023
_refine_ls_R_factor_all          0.0818
_refine_ls_R_factor_gt           0.0467
_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)+(0.0432P)²+1.2000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0993
_refine_ls_wR_factor_ref         0.1249
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3273
_reflns_number_total             4887
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ja0c00403_si_004.cif
_cod_data_source_block           xb1282_0m
_cod_database_code               4134574
_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   0.693
_shelx_estimated_absorpt_t_max   0.821
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
Br1 Br 0.74687(8) -0.06948(5) 0.17035(3) 0.0594(2) Uani 1 1 d . . . . .
C1 C -0.3184(8) -0.2274(5) 0.3553(3) 0.0833(18) Uani 1 1 d . . . . .
H1A H -0.3502 -0.2433 0.3012 0.125 Uiso 1 1 calc R U . . .
H1B H -0.4270 -0.2098 0.3828 0.125 Uiso 1 1 calc R U . . .
H1C H -0.2873 -0.2968 0.3701 0.125 Uiso 1 1 calc R U . . .
C2 C -0.1474(8) -0.1214(5) 0.3734(3) 0.0617(14) Uani 1 1 d . . . . .
C3 C 0.0359(8) -0.1332(5) 0.3554(3) 0.0609(14) Uani 1 1 d . . . . .
H3 H 0.0533 -0.2085 0.3337 0.073 Uiso 1 1 calc R U . . .
C4 C 0.1963(8) -0.0355(4) 0.3689(3) 0.0569(13) Uani 1 1 d . . . . .
H4 H 0.3193 -0.0457 0.3575 0.068 Uiso 1 1 calc R U . . .
C5 C 0.1687(6) 0.0777(4) 0.3997(2) 0.0416(10) Uani 1 1 d . . . . .
C6 C -0.0155(7) 0.0897(4) 0.4196(3) 0.0488(12) Uani 1 1 d . . . . .
H6 H -0.0346 0.1642 0.4418 0.059 Uiso 1 1 calc R U . . .
C7 C -0.1692(8) -0.0094(5) 0.4061(3) 0.0609(14) Uani 1 1 d . . . . .
H7 H -0.2916 -0.0003 0.4196 0.073 Uiso 1 1 calc R U . . .
C8 C 0.4279(6) 0.1667(3) 0.2636(2) 0.0347(9) Uani 1 1 d . . . . .
C9 C 0.5618(6) 0.0960(4) 0.2564(2) 0.0382(10) Uani 1 1 d . . . . .
H9 H 0.6411 0.0926 0.2974 0.046 Uiso 1 1 calc R U . . .
C10 C 0.5689(6) 0.0305(4) 0.1835(2) 0.0382(10) Uani 1 1 d . . . . .
C11 C 0.4566(6) 0.0340(4) 0.1202(2) 0.0388(10) Uani 1 1 d . . . . .
H11 H 0.4720 -0.0096 0.0726 0.047 Uiso 1 1 calc R U . . .
C12 C 0.3204(6) 0.1035(4) 0.1287(2) 0.0383(10) Uani 1 1 d . . . . .
C13 C 0.3069(6) 0.1665(3) 0.2012(2) 0.0341(9) Uani 1 1 d . . . . .
C14 C 0.1836(5) 0.2454(3) 0.2239(2) 0.0342(9) Uani 1 1 d . . . . .
C15 C 0.2245(5) 0.2944(3) 0.2984(2) 0.0342(9) Uani 1 1 d . . . . .
C16 C 0.1493(5) 0.3899(4) 0.3445(2) 0.0350(9) Uani 1 1 d . . . . .
C17 C 0.2708(7) 0.4926(4) 0.3861(3) 0.0482(11) Uani 1 1 d . . . . .
H17 H 0.4036 0.5000 0.3878 0.058 Uiso 1 1 calc R U . . .
C18 C 0.1952(7) 0.5833(4) 0.4246(3) 0.0534(12) Uani 1 1 d . . . . .
H18 H 0.2778 0.6515 0.4524 0.064 Uiso 1 1 calc R U . . .
C19 C 0.0026(8) 0.5748(4) 0.4228(3) 0.0571(13) Uani 1 1 d . . . . .
H19 H -0.0463 0.6373 0.4486 0.069 Uiso 1 1 calc R U . . .
C20 C -0.1223(7) 0.4720(5) 0.3822(3) 0.0569(13) Uani 1 1 d . . . . .
H20 H -0.2551 0.4648 0.3816 0.068 Uiso 1 1 calc R U . . .
C21 C -0.0478(6) 0.3815(4) 0.3431(3) 0.0482(11) Uani 1 1 d . . . . .
H21 H -0.1309 0.3136 0.3153 0.058 Uiso 1 1 calc R U . . .
C22 C 0.1817(6) 0.1162(4) 0.0673(2) 0.0411(10) Uani 1 1 d . . . . .
H22A H 0.0631 0.0542 0.0657 0.049 Uiso 1 1 calc R U . . .
H22B H 0.2386 0.1052 0.0177 0.049 Uiso 1 1 calc R U . . .
C23 C 0.1350(6) 0.2414(4) 0.0833(2) 0.0395(10) Uani 1 1 d . . . . .
C24 C 0.0535(6) 0.2672(4) 0.1636(2) 0.0392(10) Uani 1 1 d . . . . .
H24A H 0.0427 0.3501 0.1744 0.047 Uiso 1 1 calc R U . . .
H24B H -0.0746 0.2155 0.1646 0.047 Uiso 1 1 calc R U . . .
C25 C 0.3205(7) 0.3363(4) 0.0733(3) 0.0468(11) Uani 1 1 d . . . . .
C26 C 0.5364(8) 0.5186(5) 0.1323(4) 0.0818(18) Uani 1 1 d . . . . .
H26A H 0.5244 0.5988 0.1541 0.098 Uiso 1 1 calc R U . . .
H26B H 0.5876 0.5208 0.0818 0.098 Uiso 1 1 calc R U . . .
C27 C 0.6690(10) 0.4793(7) 0.1818(5) 0.148(4) Uani 1 1 d . . . . .
H27A H 0.6030 0.4560 0.2261 0.222 Uiso 1 1 calc R U . . .
H27B H 0.7797 0.5443 0.1979 0.222 Uiso 1 1 calc R U . . .
H27C H 0.7100 0.4120 0.1536 0.222 Uiso 1 1 calc R U . . .
C28 C -0.0235(7) 0.2395(4) 0.0243(3) 0.0472(11) Uani 1 1 d . . . . .
C29 C -0.1365(9) 0.3415(5) -0.0653(3) 0.0790(17) Uani 1 1 d . . . . .
H29A H -0.1232 0.4245 -0.0713 0.095 Uiso 1 1 calc R U . . .
H29B H -0.2632 0.3131 -0.0461 0.095 Uiso 1 1 calc R U . . .
C30 C -0.1213(10) 0.2675(6) -0.1414(3) 0.095(2) Uani 1 1 d . . . . .
H30A H 0.0099 0.2863 -0.1568 0.142 Uiso 1 1 calc R U . . .
H30B H -0.2041 0.2849 -0.1787 0.142 Uiso 1 1 calc R U . . .
H30C H -0.1599 0.1837 -0.1378 0.142 Uiso 1 1 calc R U . . .
N1 N 0.3790(5) 0.2473(3) 0.32661(17) 0.0363(8) Uani 1 1 d . . . . .
O1 O 0.5380(4) 0.1658(3) 0.42285(17) 0.0538(8) Uani 1 1 d . . . . .
O2 O 0.3159(5) 0.2958(3) 0.46588(16) 0.0537(8) Uani 1 1 d . . . . .
O3 O 0.3479(4) 0.4342(3) 0.12655(19) 0.0598(9) Uani 1 1 d . . . . .
O4 O 0.4268(5) 0.3206(3) 0.0236(2) 0.0801(11) Uani 1 1 d . . . . .
O5 O 0.0125(5) 0.3355(3) -0.0095(2) 0.0662(10) Uani 1 1 d . . . . .
O6 O -0.1704(5) 0.1615(3) 0.0137(2) 0.0707(10) Uani 1 1 d . . . . .
S1 S 0.36262(16) 0.20221(10) 0.41253(6) 0.0431(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'
Br Br -0.2901 2.4595 '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
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C7 C2 C3 118.0(5) . . ?
C7 C2 C1 121.4(5) . . ?
C3 C2 C1 120.6(5) . . ?
C2 C3 C4 121.9(5) . . ?
C2 C3 H3 119.0 . . ?
C4 C3 H3 119.0 . . ?
C5 C4 C3 118.8(5) . . ?
C5 C4 H4 120.6 . . ?
C3 C4 H4 120.6 . . ?
C6 C5 C4 119.5(4) . . ?
C6 C5 S1 120.5(3) . . ?
C4 C5 S1 120.0(4) . . ?
C7 C6 C5 119.7(4) . . ?
C7 C6 H6 120.2 . . ?
C5 C6 H6 120.2 . . ?
C2 C7 C6 122.1(5) . . ?
C2 C7 H7 119.0 . . ?
C6 C7 H7 119.0 . . ?
C9 C8 C13 120.8(4) . . ?
C9 C8 N1 132.6(4) . . ?
C13 C8 N1 106.6(3) . . ?
C8 C9 C10 115.2(4) . . ?
C8 C9 H9 122.4 . . ?
C10 C9 H9 122.4 . . ?
C11 C10 C9 124.6(4) . . ?
C11 C10 Br1 118.1(3) . . ?
C9 C10 Br1 117.3(3) . . ?
C10 C11 C12 119.4(4) . . ?
C10 C11 H11 120.3 . . ?
C12 C11 H11 120.3 . . ?
C13 C12 C11 116.9(4) . . ?
C13 C12 C22 115.9(3) . . ?
C11 C12 C22 127.2(4) . . ?
C12 C13 C8 122.9(4) . . ?
C12 C13 C14 127.5(4) . . ?
C8 C13 C14 109.4(3) . . ?
C15 C14 C13 108.6(3) . . ?
C15 C14 C24 132.9(4) . . ?
C13 C14 C24 118.2(3) . . ?
C14 C15 N1 108.6(3) . . ?
C14 C15 C16 128.2(3) . . ?
N1 C15 C16 122.8(3) . . ?
C21 C16 C17 118.5(4) . . ?
C21 C16 C15 119.4(4) . . ?
C17 C16 C15 122.0(4) . . ?
C18 C17 C16 120.2(4) . . ?
C18 C17 H17 119.9 . . ?
C16 C17 H17 119.9 . . ?
C19 C18 C17 121.1(4) . . ?
C19 C18 H18 119.5 . . ?
C17 C18 H18 119.5 . . ?
C18 C19 C20 119.8(4) . . ?
C18 C19 H19 120.1 . . ?
C20 C19 H19 120.1 . . ?
C21 C20 C19 119.5(4) . . ?
C21 C20 H20 120.3 . . ?
C19 C20 H20 120.3 . . ?
C20 C21 C16 121.0(4) . . ?
C20 C21 H21 119.5 . . ?
C16 C21 H21 119.5 . . ?
C12 C22 C23 111.0(3) . . ?
C12 C22 H22A 109.4 . . ?
C23 C22 H22A 109.4 . . ?
C12 C22 H22B 109.4 . . ?
C23 C22 H22B 109.4 . . ?
H22A C22 H22B 108.0 . . ?
C28 C23 C25 110.8(4) . . ?
C28 C23 C22 106.8(3) . . ?
C25 C23 C22 108.0(3) . . ?
C28 C23 C24 107.2(3) . . ?
C25 C23 C24 112.0(3) . . ?
C22 C23 C24 111.9(3) . . ?
C14 C24 C23 110.4(3) . . ?
C14 C24 H24A 109.6 . . ?
C23 C24 H24A 109.6 . . ?
C14 C24 H24B 109.6 . . ?
C23 C24 H24B 109.6 . . ?
H24A C24 H24B 108.1 . . ?
O4 C25 O3 124.6(5) . . ?
O4 C25 C23 122.5(4) . . ?
O3 C25 C23 112.9(4) . . ?
O3 C26 C27 108.8(5) . . ?
O3 C26 H26A 109.9 . . ?
C27 C26 H26A 109.9 . . ?
O3 C26 H26B 109.9 . . ?
C27 C26 H26B 109.9 . . ?
H26A C26 H26B 108.3 . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
O6 C28 O5 124.2(4) . . ?
O6 C28 C23 122.5(4) . . ?
O5 C28 C23 113.1(4) . . ?
O5 C29 C30 111.8(5) . . ?
O5 C29 H29A 109.3 . . ?
C30 C29 H29A 109.3 . . ?
O5 C29 H29B 109.3 . . ?
C30 C29 H29B 109.3 . . ?
H29A C29 H29B 107.9 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C8 N1 C15 106.7(3) . . ?
C8 N1 S1 117.0(3) . . ?
C15 N1 S1 119.6(3) . . ?
C25 O3 C26 117.5(4) . . ?
C28 O5 C29 116.2(4) . . ?
O2 S1 O1 120.29(19) . . ?
O2 S1 N1 107.18(17) . . ?
O1 S1 N1 104.71(18) . . ?
O2 S1 C5 109.3(2) . . ?
O1 S1 C5 109.8(2) . . ?
N1 S1 C5 104.21(18) . . ?
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
Br1 C10 1.900(4) . ?
C1 C2 1.505(7) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C2 C7 1.376(7) . ?
C2 C3 1.377(7) . ?
C3 C4 1.397(7) . ?
C3 H3 0.9300 . ?
C4 C5 1.394(6) . ?
C4 H4 0.9300 . ?
C5 C6 1.392(6) . ?
C5 S1 1.733(5) . ?
C6 C7 1.377(7) . ?
C6 H6 0.9300 . ?
C7 H7 0.9300 . ?
C8 C9 1.391(5) . ?
C8 C13 1.399(5) . ?
C8 N1 1.431(5) . ?
C9 C10 1.392(5) . ?
C9 H9 0.9300 . ?
C10 C11 1.387(5) . ?
C11 C12 1.393(5) . ?
C11 H11 0.9300 . ?
C12 C13 1.384(5) . ?
C12 C22 1.516(5) . ?
C13 C14 1.424(5) . ?
C14 C15 1.348(5) . ?
C14 C24 1.503(5) . ?
C15 N1 1.460(5) . ?
C15 C16 1.470(5) . ?
C16 C21 1.385(5) . ?
C16 C17 1.390(6) . ?
C17 C18 1.375(6) . ?
C17 H17 0.9300 . ?
C18 C19 1.352(6) . ?
C18 H18 0.9300 . ?
C19 C20 1.395(6) . ?
C19 H19 0.9300 . ?
C20 C21 1.373(6) . ?
C20 H20 0.9300 . ?
C21 H21 0.9300 . ?
C22 C23 1.547(5) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C23 C28 1.530(6) . ?
C23 C25 1.542(6) . ?
C23 C24 1.548(6) . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C25 O4 1.181(5) . ?
C25 O3 1.326(5) . ?
C26 O3 1.457(6) . ?
C26 C27 1.484(8) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C28 O6 1.203(5) . ?
C28 O5 1.325(5) . ?
C29 O5 1.471(5) . ?
C29 C30 1.491(7) . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
N1 S1 1.686(3) . ?
O1 S1 1.431(3) . ?
O2 S1 1.419(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
C29 H29B O4 0.97 2.55 3.469(7) 158.9 1_455
C9 H9 O1 0.93 2.42 2.941(5) 115.1 .
C29 H29B O4 0.97 2.55 3.469(7) 158.9 1_455
C9 H9 O1 0.93 2.42 2.941(5) 115.1 .
C29 H29B O4 0.97 2.55 3.469(7) 158.9 1_455
C9 H9 O1 0.93 2.42 2.941(5) 115.1 .
C29 H29B O4 0.97 2.55 3.469(7) 158.9 1_455
C9 H9 O1 0.93 2.42 2.941(5) 115.1 .
C9 H9 O1 0.93 2.42 2.941(5) 115.1 .
C29 H29B O4 0.97 2.55 3.469(7) 158.9 1_455
C9 H9 O1 0.93 2.42 2.941(5) 115.1 .
C29 H29B O4 0.97 2.55 3.469(7) 158.9 1_455
C9 H9 O1 0.93 2.42 2.941(5) 115.1 .
C29 H29B O4 0.97 2.55 3.469(7) 158.9 1_455
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
C7 C2 C3 C4 -0.6(7) . . . . ?
C1 C2 C3 C4 177.5(5) . . . . ?
C2 C3 C4 C5 -1.5(7) . . . . ?
C3 C4 C5 C6 2.9(6) . . . . ?
C3 C4 C5 S1 -176.7(3) . . . . ?
C4 C5 C6 C7 -2.3(6) . . . . ?
S1 C5 C6 C7 177.4(3) . . . . ?
C3 C2 C7 C6 1.4(7) . . . . ?
C1 C2 C7 C6 -176.7(4) . . . . ?
C5 C6 C7 C2 0.1(7) . . . . ?
C13 C8 C9 C10 2.0(6) . . . . ?
N1 C8 C9 C10 -178.6(4) . . . . ?
C8 C9 C10 C11 1.2(6) . . . . ?
C8 C9 C10 Br1 -179.2(3) . . . . ?
C9 C10 C11 C12 -2.5(6) . . . . ?
Br1 C10 C11 C12 178.0(3) . . . . ?
C10 C11 C12 C13 0.4(6) . . . . ?
C10 C11 C12 C22 -178.3(4) . . . . ?
C11 C12 C13 C8 2.8(6) . . . . ?
C22 C12 C13 C8 -178.3(4) . . . . ?
C11 C12 C13 C14 178.3(4) . . . . ?
C22 C12 C13 C14 -2.8(6) . . . . ?
C9 C8 C13 C12 -4.2(6) . . . . ?
N1 C8 C13 C12 176.3(4) . . . . ?
C9 C8 C13 C14 179.6(4) . . . . ?
N1 C8 C13 C14 0.1(4) . . . . ?
C12 C13 C14 C15 -176.0(4) . . . . ?
C8 C13 C14 C15 0.0(5) . . . . ?
C12 C13 C14 C24 -1.3(6) . . . . ?
C8 C13 C14 C24 174.6(3) . . . . ?
C13 C14 C15 N1 -0.1(4) . . . . ?
C24 C14 C15 N1 -173.6(4) . . . . ?
C13 C14 C15 C16 173.1(4) . . . . ?
C24 C14 C15 C16 -0.5(7) . . . . ?
C14 C15 C16 C21 48.9(6) . . . . ?
N1 C15 C16 C21 -138.9(4) . . . . ?
C14 C15 C16 C17 -127.1(5) . . . . ?
N1 C15 C16 C17 45.2(6) . . . . ?
C21 C16 C17 C18 -0.1(7) . . . . ?
C15 C16 C17 C18 175.9(4) . . . . ?
C16 C17 C18 C19 -0.2(7) . . . . ?
C17 C18 C19 C20 0.9(8) . . . . ?
C18 C19 C20 C21 -1.4(7) . . . . ?
C19 C20 C21 C16 1.1(7) . . . . ?
C17 C16 C21 C20 -0.4(7) . . . . ?
C15 C16 C21 C20 -176.5(4) . . . . ?
C13 C12 C22 C23 31.1(5) . . . . ?
C11 C12 C22 C23 -150.1(4) . . . . ?
C12 C22 C23 C28 -173.2(3) . . . . ?
C12 C22 C23 C25 67.6(4) . . . . ?
C12 C22 C23 C24 -56.1(4) . . . . ?
C15 C14 C24 C23 149.9(4) . . . . ?
C13 C14 C24 C23 -23.2(5) . . . . ?
C28 C23 C24 C14 168.3(3) . . . . ?
C25 C23 C24 C14 -69.9(4) . . . . ?
C22 C23 C24 C14 51.4(4) . . . . ?
C28 C23 C25 O4 -76.5(5) . . . . ?
C22 C23 C25 O4 40.2(6) . . . . ?
C24 C23 C25 O4 163.8(4) . . . . ?
C28 C23 C25 O3 104.7(4) . . . . ?
C22 C23 C25 O3 -138.6(4) . . . . ?
C24 C23 C25 O3 -15.0(5) . . . . ?
C25 C23 C28 O6 168.9(4) . . . . ?
C22 C23 C28 O6 51.6(6) . . . . ?
C24 C23 C28 O6 -68.6(5) . . . . ?
C25 C23 C28 O5 -15.3(5) . . . . ?
C22 C23 C28 O5 -132.7(4) . . . . ?
C24 C23 C28 O5 107.1(4) . . . . ?
C9 C8 N1 C15 -179.5(4) . . . . ?
C13 C8 N1 C15 -0.1(4) . . . . ?
C9 C8 N1 S1 -42.4(6) . . . . ?
C13 C8 N1 S1 137.0(3) . . . . ?
C14 C15 N1 C8 0.1(4) . . . . ?
C16 C15 N1 C8 -173.5(4) . . . . ?
C14 C15 N1 S1 -135.7(3) . . . . ?
C16 C15 N1 S1 50.8(5) . . . . ?
O4 C25 O3 C26 -11.1(7) . . . . ?
C23 C25 O3 C26 167.7(4) . . . . ?
C27 C26 O3 C25 -85.5(7) . . . . ?
O6 C28 O5 C29 -2.6(7) . . . . ?
C23 C28 O5 C29 -178.3(4) . . . . ?
C30 C29 O5 C28 -81.0(6) . . . . ?
C8 N1 S1 O2 179.2(3) . . . . ?
C15 N1 S1 O2 -49.4(3) . . . . ?
C8 N1 S1 O1 50.4(3) . . . . ?
C15 N1 S1 O1 -178.2(3) . . . . ?
C8 N1 S1 C5 -65.0(3) . . . . ?
C15 N1 S1 C5 66.4(3) . . . . ?
C6 C5 S1 O2 19.3(4) . . . . ?
C4 C5 S1 O2 -161.0(3) . . . . ?
C6 C5 S1 O1 153.3(3) . . . . ?
C4 C5 S1 O1 -27.0(4) . . . . ?
C6 C5 S1 N1 -95.0(4) . . . . ?
C4 C5 S1 N1 84.7(4) . . . . ?
