#------------------------------------------------------------------------------
#$Date: 2023-05-06 13:45:55 +0300 (Sat, 06 May 2023) $
#$Revision: 283583 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/02/27/2022722.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2022722
loop_
_publ_author_name
'Su, Kexin'
'Luo, Jiangshui'
'Van Meervelt, Luc'
_publ_section_title
;
 Crystal structure and Hirshfeld surface analysis of
 N-{N-[amino-(di-methyl-amino)-meth-yl]carbamimido-yl}-3-bromo-benzene-sulfonamide.
;
_journal_coeditor_code           PK2683
_journal_issue                   'Pt 4'
_journal_name_full
'Acta crystallographica. Section E, Crystallographic communications'
_journal_page_first              367
_journal_page_last               372
_journal_paper_doi               10.1107/S2056989023002165
_journal_volume                  79
_journal_year                    2023
_chemical_formula_iupac          'C10 H14 Br N5 O2 S'
_chemical_formula_moiety         'C10 H14 Br N5 O2 S'
_chemical_formula_sum            'C10 H14 Br N5 O2 S'
_chemical_formula_weight         348.23
_chemical_name_systematic
N-{N-[Amino(dimethylamino)methyl]carbamimidoyl}-3-bromobenzenesulfonamide
_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
_atom_sites_solution_primary     dual
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_cell_angle_alpha                103.393(5)
_cell_angle_beta                 96.380(4)
_cell_angle_gamma                97.934(4)
_cell_formula_units_Z            4
_cell_length_a                   10.3839(5)
_cell_length_b                   11.3296(6)
_cell_length_c                   12.3477(7)
_cell_measurement_reflns_used    4121
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      25.8880
_cell_measurement_theta_min      2.7980
_cell_volume                     1384.10(13)
_computing_cell_refinement
;
CrysAlisPro 1.171.42.73a (Rigaku OD, 2022)
;
_computing_data_collection
;
CrysAlisPro 1.171.42.73a (Rigaku OD, 2022)
;
_computing_data_reduction
;
CrysAlisPro 1.171.42.73a (Rigaku OD, 2022)
;
_computing_molecular_graphics
;
Olex2 1.3 (Dolomanov et al.,  2009)
;
_computing_publication_material
;
Olex2 1.3 (Dolomanov et al.,  2009)
;
_computing_structure_refinement
;
SHELXL2016/4 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT2014/5 (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      294(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 15.9631
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset/far, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0508
_diffrn_reflns_av_unetI/netI     0.0732
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            16803
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.370
_diffrn_reflns_theta_min         2.501
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    3.127
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.41717
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlisPro; Rigaku OD, 2022)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.671
_exptl_crystal_description       block
_exptl_crystal_F_000             704
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.3
_refine_diff_density_max         1.050
_refine_diff_density_min         -0.883
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     372
_refine_ls_number_reflns         5658
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.018
_refine_ls_R_factor_all          0.1023
_refine_ls_R_factor_gt           0.0531
_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)+(0.0350P)²+1.4413P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0981
_refine_ls_wR_factor_ref         0.1167
_reflns_number_gt                3549
_reflns_number_total             5658
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            pk2683sup1.cif
_cod_data_source_block           I
_cod_depositor_comments          'Adding full bibliography for 2022722.cif.'
_cod_database_code               2022722
_cod_database_fobs_code          2022722
_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.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
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_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C C1 -0.0600(5) 0.7080(4) 0.0460(3) 0.0392(11) Uani d 1 . .
C C2 0.0355(4) 0.6995(4) 0.1296(3) 0.0357(11) Uani d 1 . .
H H2 0.111511 0.758247 0.153617 0.043 Uiso calc 1 . .
C C3 0.0135(4) 0.5996(4) 0.1764(3) 0.0318(10) Uani d 1 . .
C C4 -0.0994(5) 0.5123(4) 0.1403(4) 0.0442(12) Uani d 1 . .
H H4 -0.112981 0.445965 0.172576 0.053 Uiso calc 1 . .
C C5 -0.1915(5) 0.5246(5) 0.0562(4) 0.0530(13) Uani d 1 . .
H H5 -0.267409 0.465854 0.031437 0.064 Uiso calc 1 . .
C C6 -0.1727(5) 0.6219(5) 0.0087(4) 0.0469(13) Uani d 1 . .
H H6 -0.235200 0.629864 -0.048086 0.056 Uiso calc 1 . .
Br Br7 -0.03344(6) 0.84386(6) -0.02036(5) 0.0661(2) Uani d 1 . .
S S8 0.13699(11) 0.58384(11) 0.28223(9) 0.0367(3) Uani d 1 . .
O O9 0.0932(3) 0.4667(3) 0.3068(3) 0.0508(9) Uani d 1 . .
O O10 0.2597(3) 0.5961(3) 0.2382(3) 0.0503(9) Uani d 1 . .
N N11 0.1473(3) 0.6992(3) 0.3852(3) 0.0347(9) Uani d 1 . .
H H11 0.214239 0.756936 0.396878 0.042 Uiso calc 0.15(4) . .
C C12 0.0568(4) 0.7124(4) 0.4561(3) 0.0337(10) Uani d 1 . .
N N13 0.0563(3) 0.8161(3) 0.5341(3) 0.0324(8) Uani d 1 . .
C C14 0.1437(4) 0.9194(4) 0.5488(3) 0.0308(10) Uani d 1 . .
N N15 0.2461(4) 0.9308(4) 0.4932(4) 0.0435(11) Uani d 1 . .
H H15A 0.301(5) 0.992(5) 0.506(4) 0.052 Uiso d 1 . .
H H15B 0.253(5) 0.871(5) 0.438(5) 0.052 Uiso d 0.85(4) . .
N N16 -0.0418(5) 0.6209(4) 0.4518(4) 0.0513(12) Uani d 1 . .
H H16A -0.088(5) 0.634(5) 0.500(4) 0.062 Uiso d 1 . .
H H16B -0.035(5) 0.549(5) 0.422(4) 0.062 Uiso d 1 . .
N N17 0.1270(3) 1.0179(3) 0.6273(3) 0.0364(9) Uani d 1 . .
C C18 0.0186(5) 1.0110(5) 0.6928(4) 0.0543(14) Uani d 1 . .
H H18A -0.035482 0.931202 0.666556 0.081 Uiso calc 1 . .
H H18B -0.033126 1.073065 0.684068 0.081 Uiso calc 1 . .
H H18C 0.053284 1.024212 0.770841 0.081 Uiso calc 1 . .
C C19 0.2135(5) 1.1361(4) 0.6488(4) 0.0494(13) Uani d 1 . .
H H19A 0.303190 1.125183 0.663859 0.074 Uiso calc 1 . .
H H19B 0.192002 1.192125 0.712777 0.074 Uiso calc 1 . .
H H19C 0.202254 1.169086 0.584087 0.074 Uiso calc 1 . .
C C20 0.5361(5) 0.1808(4) 0.0442(4) 0.0398(12) Uani d 1 . .
C C21 0.4466(4) 0.1344(4) 0.1054(3) 0.0359(11) Uani d 1 . .
H H21 0.356697 0.128306 0.084312 0.043 Uiso calc 1 . .
C C22 0.4950(4) 0.0973(4) 0.1993(3) 0.0311(10) Uani d 1 . .
C C23 0.6286(5) 0.1067(4) 0.2308(4) 0.0484(13) Uani d 1 . .
H H23 0.660272 0.083478 0.294840 0.058 Uiso calc 1 . .
C C24 0.7145(5) 0.1507(5) 0.1663(5) 0.0645(16) Uani d 1 . .
H H24 0.804515 0.155822 0.186400 0.077 Uiso calc 1 . .
C C25 0.6690(5) 0.1871(5) 0.0730(5) 0.0527(14) Uani d 1 . .
H H25 0.727602 0.215887 0.029400 0.063 Uiso calc 1 . .
Br Br26 0.47490(7) 0.23897(6) -0.08045(5) 0.0725(2) Uani d 1 . .
S S27 0.38479(12) 0.04014(10) 0.28332(9) 0.0356(3) Uani d 1 . .
O O28 0.4452(3) -0.0477(3) 0.3299(3) 0.0496(9) Uani d 1 . .
O O29 0.2591(3) -0.0032(3) 0.2118(3) 0.0467(8) Uani d 1 . .
N N30 0.3838(3) 0.1539(3) 0.3879(3) 0.0343(9) Uani d 1 . .
H H30 0.428755 0.156416 0.451519 0.041 Uiso calc 0.15(4) . .
C C31 0.3160(4) 0.2461(4) 0.3813(3) 0.0319(10) Uani d 1 . .
N N32 0.3220(3) 0.3472(3) 0.4660(3) 0.0330(8) Uani d 1 . .
C C33 0.4065(4) 0.3742(4) 0.5619(3) 0.0307(10) Uani d 1 . .
N N34 0.4890(4) 0.3022(4) 0.5916(3) 0.0414(10) Uani d 1 . .
H H34A 0.550(5) 0.327(4) 0.648(4) 0.050 Uiso d 1 . .
H H34B 0.486(5) 0.234(5) 0.543(5) 0.050 Uiso d 0.85(4) . .
N N35 0.2361(4) 0.2468(4) 0.2884(3) 0.0434(11) Uani d 1 . .
H H35A 0.213(5) 0.182(4) 0.239(4) 0.052 Uiso d 1 . .
H H35B 0.196(5) 0.301(4) 0.295(4) 0.052 Uiso d 1 . .
N N36 0.4036(4) 0.4825(3) 0.6346(3) 0.0418(10) Uani d 1 . .
C C37 0.3317(5) 0.5744(4) 0.6032(4) 0.0510(13) Uani d 1 . .
H H37A 0.290176 0.544562 0.526308 0.076 Uiso calc 1 . .
H H37B 0.391734 0.649473 0.611375 0.076 Uiso calc 1 . .
H H37C 0.266048 0.589615 0.651189 0.076 Uiso calc 1 . .
C C38 0.4763(5) 0.5172(5) 0.7476(4) 0.0593(15) Uani d 1 . .
H H38A 0.473851 0.445938 0.777398 0.089 Uiso calc 1 . .
H H38B 0.437222 0.578041 0.794622 0.089 Uiso calc 1 . .
H H38C 0.565894 0.550465 0.745539 0.089 Uiso calc 1 . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'
Br Br -0.2901 2.4595 '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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C2 C1 Br7 . . 118.5(4) ?
C6 C1 C2 . . 122.4(4) ?
C6 C1 Br7 . . 119.1(3) ?
C1 C2 H2 . . 121.4 ?
C1 C2 C3 . . 117.2(4) ?
C3 C2 H2 . . 121.4 ?
C2 C3 S8 . . 118.3(3) ?
C4 C3 C2 . . 121.2(4) ?
C4 C3 S8 . . 120.4(3) ?
C3 C4 H4 . . 120.3 ?
C5 C4 C3 . . 119.3(5) ?
C5 C4 H4 . . 120.3 ?
C4 C5 H5 . . 119.6 ?
C6 C5 C4 . . 120.8(5) ?
C6 C5 H5 . . 119.6 ?
C1 C6 H6 . . 120.5 ?
C5 C6 C1 . . 119.0(4) ?
C5 C6 H6 . . 120.5 ?
O9 S8 C3 . . 105.9(2) ?
O9 S8 N11 . . 114.05(19) ?
O10 S8 C3 . . 106.56(19) ?
O10 S8 O9 . . 116.50(19) ?
O10 S8 N11 . . 106.7(2) ?
N11 S8 C3 . . 106.42(19) ?
S8 N11 H11 . . 118.1 ?
C12 N11 S8 . . 123.7(3) ?
C12 N11 H11 . . 118.1 ?
N13 C12 N11 . . 123.7(4) ?
N13 C12 N16 . . 114.6(4) ?
N16 C12 N11 . . 121.7(4) ?
C12 N13 C14 . . 123.6(4) ?
N13 C14 N17 . . 116.7(4) ?
N15 C14 N13 . . 125.2(4) ?
N15 C14 N17 . . 118.1(4) ?
C14 N15 H15A . . 124(4) ?
C14 N15 H15B . . 119(4) ?
H15A N15 H15B . . 117(5) ?
C12 N16 H16A . . 116(4) ?
C12 N16 H16B . . 119(4) ?
H16A N16 H16B . . 120(5) ?
C14 N17 C18 . . 120.9(4) ?
C14 N17 C19 . . 121.8(4) ?
C19 N17 C18 . . 117.3(4) ?
N17 C18 H18A . . 109.5 ?
N17 C18 H18B . . 109.5 ?
N17 C18 H18C . . 109.5 ?
H18A C18 H18B . . 109.5 ?
H18A C18 H18C . . 109.5 ?
H18B C18 H18C . . 109.5 ?
N17 C19 H19A . . 109.5 ?
N17 C19 H19B . . 109.5 ?
N17 C19 H19C . . 109.5 ?
H19A C19 H19B . . 109.5 ?
H19A C19 H19C . . 109.5 ?
H19B C19 H19C . . 109.5 ?
C21 C20 Br26 . . 119.5(4) ?
C25 C20 C21 . . 121.3(4) ?
C25 C20 Br26 . . 119.1(4) ?
C20 C21 H21 . . 120.9 ?
C20 C21 C22 . . 118.1(4) ?
C22 C21 H21 . . 120.9 ?
C21 C22 S27 . . 120.2(3) ?
C23 C22 C21 . . 120.9(4) ?
C23 C22 S27 . . 118.9(3) ?
C22 C23 H23 . . 120.3 ?
C24 C23 C22 . . 119.3(5) ?
C24 C23 H23 . . 120.3 ?
C23 C24 H24 . . 119.6 ?
C25 C24 C23 . . 120.8(5) ?
C25 C24 H24 . . 119.6 ?
C20 C25 H25 . . 120.3 ?
C24 C25 C20 . . 119.5(5) ?
C24 C25 H25 . . 120.3 ?
O28 S27 C22 . . 106.94(19) ?
O28 S27 O29 . . 117.7(2) ?
O28 S27 N30 . . 105.69(19) ?
O29 S27 C22 . . 106.34(19) ?
O29 S27 N30 . . 113.73(18) ?
N30 S27 C22 . . 105.63(19) ?
S27 N30 H30 . . 118.3 ?
C31 N30 S27 . . 123.3(3) ?
C31 N30 H30 . . 118.3 ?
N32 C31 N30 . . 124.1(4) ?
N35 C31 N30 . . 123.0(4) ?
N35 C31 N32 . . 112.9(4) ?
C33 N32 C31 . . 123.7(4) ?
N32 C33 N36 . . 115.6(4) ?
N34 C33 N32 . . 125.8(4) ?
N34 C33 N36 . . 118.6(4) ?
C33 N34 H34A . . 123(3) ?
C33 N34 H34B . . 115(4) ?
H34A N34 H34B . . 121(5) ?
C31 N35 H35A . . 119(3) ?
C31 N35 H35B . . 115(4) ?
H35A N35 H35B . . 123(5) ?
C33 N36 C37 . . 122.3(4) ?
C33 N36 C38 . . 122.0(4) ?
C38 N36 C37 . . 115.7(4) ?
N36 C37 H37A . . 109.5 ?
N36 C37 H37B . . 109.5 ?
N36 C37 H37C . . 109.5 ?
H37A C37 H37B . . 109.5 ?
H37A C37 H37C . . 109.5 ?
H37B C37 H37C . . 109.5 ?
N36 C38 H38A . . 109.5 ?
N36 C38 H38B . . 109.5 ?
N36 C38 H38C . . 109.5 ?
H38A C38 H38B . . 109.5 ?
H38A C38 H38C . . 109.5 ?
H38B C38 H38C . . 109.5 ?
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
C1 C2 . 1.381(6) ?
C1 C6 . 1.374(6) ?
C1 Br7 . 1.906(5) ?
C2 H2 . 0.9300 ?
C2 C3 . 1.389(6) ?
C3 C4 . 1.382(6) ?
C3 S8 . 1.784(4) ?
C4 H4 . 0.9300 ?
C4 C5 . 1.377(6) ?
C5 H5 . 0.9300 ?
C5 C6 . 1.366(7) ?
C6 H6 . 0.9300 ?
S8 O9 . 1.453(3) ?
S8 O10 . 1.441(3) ?
S8 N11 . 1.581(4) ?
N11 H11 . 0.8600 ?
N11 C12 . 1.354(5) ?
C12 N13 . 1.336(5) ?
C12 N16 . 1.340(6) ?
N13 C14 . 1.341(5) ?
C14 N15 . 1.336(5) ?
C14 N17 . 1.343(5) ?
N15 H15A . 0.80(5) ?
N15 H15B . 0.86(6) ?
N16 H16A . 0.80(5) ?
N16 H16B . 0.83(5) ?
N17 C18 . 1.461(5) ?
N17 C19 . 1.457(6) ?
C18 H18A . 0.9600 ?
C18 H18B . 0.9600 ?
C18 H18C . 0.9600 ?
C19 H19A . 0.9600 ?
C19 H19B . 0.9600 ?
C19 H19C . 0.9600 ?
C20 C21 . 1.385(6) ?
C20 C25 . 1.374(7) ?
C20 Br26 . 1.890(4) ?
C21 H21 . 0.9300 ?
C21 C22 . 1.388(6) ?
C22 C23 . 1.381(6) ?
C22 S27 . 1.782(4) ?
C23 H23 . 0.9300 ?
C23 C24 . 1.378(7) ?
C24 H24 . 0.9300 ?
C24 C25 . 1.369(7) ?
C25 H25 . 0.9300 ?
S27 O28 . 1.439(3) ?
S27 O29 . 1.446(3) ?
S27 N30 . 1.602(3) ?
N30 H30 . 0.8600 ?
N30 C31 . 1.350(5) ?
C31 N32 . 1.349(5) ?
C31 N35 . 1.342(6) ?
N32 C33 . 1.340(5) ?
C33 N34 . 1.339(5) ?
C33 N36 . 1.349(5) ?
N34 H34A . 0.85(5) ?
N34 H34B . 0.85(6) ?
N35 H35A . 0.83(5) ?
N35 H35B . 0.78(5) ?
N36 C37 . 1.459(6) ?
N36 C38 . 1.449(6) ?
C37 H37A . 0.9600 ?
C37 H37B . 0.9600 ?
C37 H37C . 0.9600 ?
C38 H38A . 0.9600 ?
C38 H38B . 0.9600 ?
C38 H38C . 0.9600 ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_D
_geom_hbond_site_symmetry_H
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
N15 H15B N11 1_555 1_555 1_555 0.86(6) 2.02(6) 2.655(6) 130(5) yes
N16 H16B O9 1_555 1_555 1_555 0.83(6) 2.19(5) 2.830(6) 134(5) yes
N34 H34B N30 1_555 1_555 1_555 0.86(6) 2.02(6) 2.696(5) 135(5) yes
N35 H35A O29 1_555 1_555 1_555 0.83(5) 2.18(5) 2.823(6) 136(4) yes
N35 H35B O9 1_555 1_555 1_555 0.78(5) 2.27(5) 3.049(6) 175(5) yes
N16 H16A N32 1_555 1_555 2_566 0.81(5) 2.54(5) 3.225(6) 144(4) yes
N34 H34A O10 1_555 1_555 2_666 0.85(5) 2.23(5) 3.063(5) 165(4) 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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
C1 C2 C3 C4 . . . . 0.1(6) ?
C1 C2 C3 S8 . . . . 178.5(3) ?
C2 C1 C6 C5 . . . . 0.3(7) ?
C2 C3 C4 C5 . . . . 0.2(6) ?
C2 C3 S8 O9 . . . . -174.6(3) ?
C2 C3 S8 O10 . . . . -49.9(4) ?
C2 C3 S8 N11 . . . . 63.6(4) ?
C3 C4 C5 C6 . . . . -0.3(7) ?
C3 S8 N11 C12 . . . . 74.5(4) ?
C4 C3 S8 O9 . . . . 3.7(4) ?
C4 C3 S8 O10 . . . . 128.4(3) ?
C4 C3 S8 N11 . . . . -118.0(3) ?
C4 C5 C6 C1 . . . . 0.0(7) ?
C6 C1 C2 C3 . . . . -0.4(6) ?
Br7 C1 C2 C3 . . . . 180.0(3) ?
Br7 C1 C6 C5 . . . . 179.9(4) ?
S8 C3 C4 C5 . . . . -178.1(4) ?
S8 N11 C12 N13 . . . . -171.1(3) ?
S8 N11 C12 N16 . . . . 7.9(6) ?
O9 S8 N11 C12 . . . . -41.9(4) ?
O10 S8 N11 C12 . . . . -172.0(3) ?
N11 C12 N13 C14 . . . . 1.6(6) ?
C12 N13 C14 N15 . . . . -4.1(7) ?
C12 N13 C14 N17 . . . . 177.1(4) ?
N13 C14 N17 C18 . . . . 0.1(6) ?
N13 C14 N17 C19 . . . . -178.3(4) ?
N15 C14 N17 C18 . . . . -178.7(4) ?
N15 C14 N17 C19 . . . . 2.8(6) ?
N16 C12 N13 C14 . . . . -177.5(4) ?
C20 C21 C22 C23 . . . . 0.1(6) ?
C20 C21 C22 S27 . . . . 178.6(3) ?
C21 C20 C25 C24 . . . . -2.2(8) ?
C21 C22 C23 C24 . . . . -1.6(7) ?
C21 C22 S27 O28 . . . . 149.4(3) ?
C21 C22 S27 O29 . . . . 22.8(4) ?
C21 C22 S27 N30 . . . . -98.3(4) ?
C22 C23 C24 C25 . . . . 1.1(8) ?
C22 S27 N30 C31 . . . . 78.0(4) ?
C23 C22 S27 O28 . . . . -32.1(4) ?
C23 C22 S27 O29 . . . . -158.7(4) ?
C23 C22 S27 N30 . . . . 80.1(4) ?
C23 C24 C25 C20 . . . . 0.7(8) ?
C25 C20 C21 C22 . . . . 1.8(7) ?
Br26 C20 C21 C22 . . . . -177.3(3) ?
Br26 C20 C25 C24 . . . . 176.9(4) ?
S27 C22 C23 C24 . . . . 180.0(4) ?
S27 N30 C31 N32 . . . . -174.7(3) ?
S27 N30 C31 N35 . . . . 4.6(6) ?
O28 S27 N30 C31 . . . . -168.8(3) ?
O29 S27 N30 C31 . . . . -38.2(4) ?
N30 C31 N32 C33 . . . . 7.6(7) ?
C31 N32 C33 N34 . . . . -5.4(7) ?
C31 N32 C33 N36 . . . . 176.4(4) ?
N32 C33 N36 C37 . . . . -10.9(6) ?
N32 C33 N36 C38 . . . . 171.7(4) ?
N34 C33 N36 C37 . . . . 170.8(4) ?
N34 C33 N36 C38 . . . . -6.6(6) ?
N35 C31 N32 C33 . . . . -171.8(4) ?
