#------------------------------------------------------------------------------
#$Date: 2016-02-20 22:30:07 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176789 $
#$URL: svn://www.crystallography.net/cod/cif/2/22/28/2222809.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_2222809
loop_
_publ_author_name
'Khan, Islam Ullah'
'Ashfaq, Muhammad'
'Arshad, Muhammad Nadeem'
'Ahmad, Hamad'
'Mustafa, Ghulam'
_publ_section_title
;
 N'-(4-Bromophenylsulfonyl)isonicotinohydrazide
;
_journal_coeditor_code           NC2151
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1991
_journal_paper_doi               10.1107/S1600536809028475
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          'C12 H10 Br N3 O3 S'
_chemical_formula_moiety         'C12 H10 Br N3 O3 S'
_chemical_formula_sum            'C12 H10 Br N3 O3 S'
_chemical_formula_weight         356.20
_chemical_name_systematic
;
N'-(4-Bromophenylsulfonyl)isonicotinohydrazide
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 96.862(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   10.1229(6)
_cell_length_b                   19.0440(12)
_cell_length_c                   15.0640(7)
_cell_measurement_reflns_used    5184
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      22.88
_cell_measurement_theta_min      2.14
_cell_volume                     2883.2(3)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'APEX2 (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics
'ORTEP-3 for Windows (Farrugia, 1997) and PLATON (Spek, 2009)'
_computing_publication_material
;
WinGX (Farrugia, 1999) and PLATON (Spek, 2009)
;
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker Kappa APEXII CCD'
_diffrn_measurement_method       'φ and ω'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0532
_diffrn_reflns_av_sigmaI/netI    0.0669
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            29398
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         2.14
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.006
_exptl_absorpt_correction_T_max  0.641
_exptl_absorpt_correction_T_min  0.349
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2007)'
_exptl_crystal_colour            'white yellow'
_exptl_crystal_density_diffrn    1.641
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1424
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.060
_refine_diff_density_min         -0.881
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     373
_refine_ls_number_reflns         6601
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.011
_refine_ls_R_factor_all          0.1260
_refine_ls_R_factor_gt           0.0529
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0597P)²+2.5287P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1197
_refine_ls_wR_factor_ref         0.1462
_reflns_number_gt                3473
_reflns_number_total             6601
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            nc2151.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2222809
_cod_database_fobs_code          2222809
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Br Br1 0.01531(7) 0.40221(5) 0.59324(5) 0.1083(3) Uani d . 1 . .
Br Br2 1.07622(6) 0.14607(4) 0.37352(6) 0.1046(3) Uani d . 1 . .
S S1 0.46424(10) 0.38694(6) 0.33172(7) 0.0392(3) Uani d . 1 . .
S S2 0.46755(9) 0.10499(5) 0.43498(6) 0.0328(2) Uani d . 1 . .
O O1 0.1616(3) 0.49151(15) 0.28196(19) 0.0467(7) Uani d . 1 . .
O O2 0.4756(3) 0.31692(15) 0.2999(2) 0.0510(8) Uani d . 1 . .
O O3 0.5802(3) 0.42527(17) 0.3664(2) 0.0566(9) Uani d . 1 . .
O O4 0.2996(2) 0.20910(13) 0.59686(17) 0.0376(7) Uani d . 1 . .
O O5 0.3909(3) 0.16199(14) 0.39574(18) 0.0420(7) Uani d . 1 . .
O O6 0.4282(3) 0.03415(14) 0.41370(17) 0.0413(7) Uani d . 1 . .
N N1 -0.2166(3) 0.3447(2) 0.1433(3) 0.0533(10) Uani d . 1 . .
N N2 0.2699(3) 0.41007(18) 0.2107(2) 0.0340(8) Uani d . 1 . .
H H2 0.270(4) 0.383(2) 0.174(3) 0.041 Uiso d . 1 . .
N N3 0.3969(3) 0.43457(18) 0.2456(2) 0.0353(8) Uani d . 1 . .
H H3 0.398(4) 0.474(2) 0.259(3) 0.042 Uiso d . 1 . .
N N4 0.5582(4) 0.42464(18) 0.6902(2) 0.0474(9) Uani d . 1 . .
N N5 0.5095(3) 0.17527(17) 0.5802(2) 0.0327(8) Uani d . 1 . .
H H5 0.590(4) 0.176(2) 0.600(3) 0.039 Uiso d . 1 . .
N N6 0.4645(3) 0.11035(17) 0.5443(2) 0.0336(8) Uani d . 1 . .
H H6 0.493(4) 0.077(2) 0.577(3) 0.040 Uiso d . 1 . .
C C1 0.0288(4) 0.4054(2) 0.1991(3) 0.0352(9) Uani d . 1 . .
C C2 0.0182(4) 0.3454(3) 0.1500(4) 0.0685(16) Uani d . 1 . .
H H2A 0.0942 0.3235 0.1342 0.082 Uiso calc R 1 . .
C C3 -0.1055(5) 0.3172(3) 0.1236(4) 0.0732(17) Uani d . 1 . .
H H3A -0.1102 0.2761 0.0900 0.088 Uiso calc R 1 . .
C C4 -0.2061(5) 0.4033(3) 0.1895(4) 0.0774(18) Uani d . 1 . .
H H4 -0.2837 0.4244 0.2038 0.093 Uiso calc R 1 . .
C C5 -0.0851(4) 0.4357(3) 0.2184(4) 0.0668(15) Uani d . 1 . .
H H5A -0.0828 0.4775 0.2505 0.080 Uiso calc R 1 . .
C C6 0.1592(4) 0.4400(2) 0.2344(3) 0.0351(9) Uani d . 1 . .
C C7 0.3474(4) 0.3869(2) 0.4092(2) 0.0368(9) Uani d . 1 . .
C C8 0.2620(4) 0.3310(2) 0.4126(3) 0.0453(11) Uani d . 1 . .
H H8 0.2713 0.2909 0.3786 0.054 Uiso calc R 1 . .
C C9 0.1620(5) 0.3355(3) 0.4677(3) 0.0574(13) Uani d . 1 . .
H H9 0.1031 0.2984 0.4711 0.069 Uiso calc R 1 . .
C C10 0.1508(5) 0.3954(3) 0.5172(3) 0.0559(13) Uani d . 1 . .
C C11 0.2374(5) 0.4504(3) 0.5151(3) 0.0557(13) Uani d . 1 . .
H H11 0.2291 0.4899 0.5504 0.067 Uiso calc R 1 . .
C C12 0.3362(4) 0.4468(2) 0.4607(3) 0.0460(11) Uani d . 1 . .
H H12 0.3953 0.4840 0.4581 0.055 Uiso calc R 1 . .
C C13 0.4719(4) 0.29175(19) 0.6327(2) 0.0301(8) Uani d . 1 . .
C C14 0.5961(4) 0.3167(2) 0.6178(3) 0.0482(11) Uani d . 1 . .
H H14 0.6526 0.2894 0.5877 0.058 Uiso calc R 1 . .
C C15 0.6342(5) 0.3825(2) 0.6483(3) 0.0556(12) Uani d . 1 . .
H H15 0.7183 0.3984 0.6390 0.067 Uiso calc R 1 . .
C C16 0.4389(4) 0.4011(2) 0.7026(3) 0.0424(10) Uani d . 1 . .
H H16 0.3832 0.4305 0.7306 0.051 Uiso calc R 1 . .
C C17 0.3926(4) 0.3353(2) 0.6764(2) 0.0363(9) Uani d . 1 . .
H H17 0.3089 0.3205 0.6881 0.044 Uiso calc R 1 . .
C C18 0.4181(4) 0.22155(19) 0.6023(2) 0.0288(8) Uani d . 1 . .
C C19 0.6340(4) 0.1167(2) 0.4150(2) 0.0346(9) Uani d . 1 . .
C C20 0.6736(4) 0.1792(3) 0.3808(3) 0.0514(11) Uani d . 1 . .
H H20 0.6125 0.2151 0.3669 0.062 Uiso calc R 1 . .
C C21 0.8050(5) 0.1878(3) 0.3674(3) 0.0654(14) Uani d . 1 . .
H H21 0.8330 0.2298 0.3443 0.078 Uiso calc R 1 . .
C C22 0.8945(5) 0.1344(3) 0.3881(3) 0.0606(14) Uani d . 1 . .
C C23 0.8545(5) 0.0717(3) 0.4216(3) 0.0581(13) Uani d . 1 . .
H H23 0.9158 0.0357 0.4350 0.070 Uiso calc R 1 . .
C C24 0.7237(4) 0.0623(2) 0.4352(3) 0.0477(11) Uani d . 1 . .
H H24 0.6957 0.0201 0.4576 0.057 Uiso calc R 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'
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'
Br Br -0.2901 2.4595 '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
O2 S1 O3 . . 120.34(19) ?
O2 S1 N3 . . 106.87(17) ?
O3 S1 N3 . . 104.46(18) ?
O2 S1 C7 . . 108.10(19) ?
O3 S1 C7 . . 110.28(19) ?
N3 S1 C7 . . 105.78(17) ?
O5 S2 O6 . . 120.20(17) ?
O5 S2 N6 . . 107.03(17) ?
O6 S2 N6 . . 104.08(17) ?
O5 S2 C19 . . 108.57(18) ?
O6 S2 C19 . . 109.09(18) ?
N6 S2 C19 . . 107.09(17) ?
C3 N1 C4 . . 116.3(4) ?
C6 N2 N3 . . 120.9(3) ?
C6 N2 H2 . . 124(3) ?
N3 N2 H2 . . 115(3) ?
N2 N3 S1 . . 112.5(3) ?
N2 N3 H3 . . 114(3) ?
S1 N3 H3 . . 109(3) ?
C15 N4 C16 . . 117.0(4) ?
C18 N5 N6 . . 118.1(3) ?
C18 N5 H5 . . 125(3) ?
N6 N5 H5 . . 114(3) ?
N5 N6 S2 . . 113.2(2) ?
N5 N6 H6 . . 111(3) ?
S2 N6 H6 . . 120(3) ?
C5 C1 C2 . . 117.5(4) ?
C5 C1 C6 . . 118.0(4) ?
C2 C1 C6 . . 124.5(4) ?
C1 C2 C3 . . 119.7(4) ?
C1 C2 H2A . . 120.2 ?
C3 C2 H2A . . 120.2 ?
N1 C3 C2 . . 123.8(5) ?
N1 C3 H3A . . 118.1 ?
C2 C3 H3A . . 118.1 ?
N1 C4 C5 . . 123.6(4) ?
N1 C4 H4 . . 118.2 ?
C5 C4 H4 . . 118.2 ?
C1 C5 C4 . . 119.0(5) ?
C1 C5 H5A . . 120.5 ?
C4 C5 H5A . . 120.5 ?
O1 C6 N2 . . 122.8(4) ?
O1 C6 C1 . . 121.0(3) ?
N2 C6 C1 . . 116.2(3) ?
C8 C7 C12 . . 121.3(4) ?
C8 C7 S1 . . 120.1(3) ?
C12 C7 S1 . . 118.4(3) ?
C7 C8 C9 . . 118.8(4) ?
C7 C8 H8 . . 120.6 ?
C9 C8 H8 . . 120.6 ?
C10 C9 C8 . . 119.3(4) ?
C10 C9 H9 . . 120.3 ?
C8 C9 H9 . . 120.3 ?
C11 C10 C9 . . 121.9(4) ?
C11 C10 Br1 . . 118.2(4) ?
C9 C10 Br1 . . 119.9(4) ?
C12 C11 C10 . . 119.4(4) ?
C12 C11 H11 . . 120.3 ?
C10 C11 H11 . . 120.3 ?
C11 C12 C7 . . 119.3(4) ?
C11 C12 H12 . . 120.4 ?
C7 C12 H12 . . 120.4 ?
C17 C13 C14 . . 117.6(4) ?
C17 C13 C18 . . 118.3(3) ?
C14 C13 C18 . . 124.1(3) ?
C15 C14 C13 . . 118.7(4) ?
C15 C14 H14 . . 120.6 ?
C13 C14 H14 . . 120.6 ?
N4 C15 C14 . . 123.9(4) ?
N4 C15 H15 . . 118.1 ?
C14 C15 H15 . . 118.1 ?
N4 C16 C17 . . 123.5(4) ?
N4 C16 H16 . . 118.2 ?
C17 C16 H16 . . 118.2 ?
C13 C17 C16 . . 119.2(4) ?
C13 C17 H17 . . 120.4 ?
C16 C17 H17 . . 120.4 ?
O4 C18 N5 . . 123.8(3) ?
O4 C18 C13 . . 121.0(3) ?
N5 C18 C13 . . 115.2(3) ?
C20 C19 C24 . . 121.0(4) ?
C20 C19 S2 . . 120.1(3) ?
C24 C19 S2 . . 118.9(3) ?
C19 C20 C21 . . 119.2(5) ?
C19 C20 H20 . . 120.4 ?
C21 C20 H20 . . 120.4 ?
C22 C21 C20 . . 120.1(5) ?
C22 C21 H21 . . 120.0 ?
C20 C21 H21 . . 120.0 ?
C21 C22 C23 . . 120.7(4) ?
C21 C22 Br2 . . 120.8(4) ?
C23 C22 Br2 . . 118.5(4) ?
C24 C23 C22 . . 119.8(5) ?
C24 C23 H23 . . 120.1 ?
C22 C23 H23 . . 120.1 ?
C23 C24 C19 . . 119.2(4) ?
C23 C24 H24 . . 120.4 ?
C19 C24 H24 . . 120.4 ?
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
Br1 C10 . 1.893(5) ?
Br2 C22 . 1.891(4) ?
S1 O2 . 1.426(3) ?
S1 O3 . 1.427(3) ?
S1 N3 . 1.661(4) ?
S1 C7 . 1.758(4) ?
S2 O5 . 1.421(3) ?
S2 O6 . 1.432(3) ?
S2 N6 . 1.654(3) ?
S2 C19 . 1.760(4) ?
O1 C6 . 1.213(5) ?
O4 C18 . 1.216(4) ?
N1 C3 . 1.306(6) ?
N1 C4 . 1.313(6) ?
N2 C6 . 1.343(5) ?
N2 N3 . 1.409(4) ?
N2 H2 . 0.75(4) ?
N3 H3 . 0.77(4) ?
N4 C15 . 1.322(6) ?
N4 C16 . 1.323(5) ?
N5 C18 . 1.348(5) ?
N5 N6 . 1.403(4) ?
N5 H5 . 0.83(4) ?
N6 H6 . 0.83(4) ?
C1 C5 . 1.351(6) ?
C1 C2 . 1.359(6) ?
C1 C6 . 1.513(5) ?
C2 C3 . 1.377(6) ?
C2 H2A . 0.9300 ?
C3 H3A . 0.9300 ?
C4 C5 . 1.393(7) ?
C4 H4 . 0.9300 ?
C5 H5A . 0.9300 ?
C7 C8 . 1.376(6) ?
C7 C12 . 1.392(6) ?
C8 C9 . 1.386(6) ?
C8 H8 . 0.9300 ?
C9 C10 . 1.375(7) ?
C9 H9 . 0.9300 ?
C10 C11 . 1.370(7) ?
C11 C12 . 1.369(6) ?
C11 H11 . 0.9300 ?
C12 H12 . 0.9300 ?
C13 C17 . 1.375(5) ?
C13 C14 . 1.387(5) ?
C13 C18 . 1.495(5) ?
C14 C15 . 1.375(6) ?
C14 H14 . 0.9300 ?
C15 H15 . 0.9300 ?
C16 C17 . 1.379(5) ?
C16 H16 . 0.9300 ?
C17 H17 . 0.9300 ?
C19 C20 . 1.375(6) ?
C19 C24 . 1.386(6) ?
C20 C21 . 1.379(6) ?
C20 H20 . 0.9300 ?
C21 C22 . 1.372(7) ?
C21 H21 . 0.9300 ?
C22 C23 . 1.376(7) ?
C23 C24 . 1.376(6) ?
C23 H23 . 0.9300 ?
C24 H24 . 0.9300 ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_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
N2 H2 O4 4_565 0.76(4) 2.15(4) 2.882(4) 165.09 yes
N3 H3 N4 3_666 0.78(4) 2.10(4) 2.868(5) 168.21 yes
N6 H6 O6 3_656 0.83(4) 2.26(4) 2.998(4) 147.35 yes
N5 H5 N1 4_666 0.83(4) 2.03(4) 2.847(4) 168.32 yes
N3 H3 O1 . 0.78(4) 2.49(4) 2.732(4) 100(3) 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
C6 N2 N3 S1 . . . . 97.7(4) ?
O2 S1 N3 N2 . . . . 60.2(3) ?
O3 S1 N3 N2 . . . . -171.2(3) ?
C7 S1 N3 N2 . . . . -54.8(3) ?
C18 N5 N6 S2 . . . . 103.9(3) ?
O5 S2 N6 N5 . . . . -55.9(3) ?
O6 S2 N6 N5 . . . . 175.8(2) ?
C19 S2 N6 N5 . . . . 60.3(3) ?
C5 C1 C2 C3 . . . . -1.4(8) ?
C6 C1 C2 C3 . . . . 177.8(5) ?
C4 N1 C3 C2 . . . . 1.2(9) ?
C1 C2 C3 N1 . . . . -0.1(10) ?
C3 N1 C4 C5 . . . . -0.8(9) ?
C2 C1 C5 C4 . . . . 1.7(8) ?
C6 C1 C5 C4 . . . . -177.5(5) ?
N1 C4 C5 C1 . . . . -0.7(9) ?
N3 N2 C6 O1 . . . . 4.6(6) ?
N3 N2 C6 C1 . . . . -174.9(3) ?
C5 C1 C6 O1 . . . . 3.2(6) ?
C2 C1 C6 O1 . . . . -176.0(5) ?
C5 C1 C6 N2 . . . . -177.3(4) ?
C2 C1 C6 N2 . . . . 3.5(6) ?
O2 S1 C7 C8 . . . . -16.3(4) ?
O3 S1 C7 C8 . . . . -149.7(3) ?
N3 S1 C7 C8 . . . . 97.9(3) ?
O2 S1 C7 C12 . . . . 169.1(3) ?
O3 S1 C7 C12 . . . . 35.7(4) ?
N3 S1 C7 C12 . . . . -76.7(3) ?
C12 C7 C8 C9 . . . . 1.1(6) ?
S1 C7 C8 C9 . . . . -173.4(3) ?
C7 C8 C9 C10 . . . . -0.1(7) ?
C8 C9 C10 C11 . . . . -1.2(7) ?
C8 C9 C10 Br1 . . . . -179.7(3) ?
C9 C10 C11 C12 . . . . 1.6(7) ?
Br1 C10 C11 C12 . . . . -180.0(3) ?
C10 C11 C12 C7 . . . . -0.6(6) ?
C8 C7 C12 C11 . . . . -0.7(6) ?
S1 C7 C12 C11 . . . . 173.8(3) ?
C17 C13 C14 C15 . . . . 1.0(6) ?
C18 C13 C14 C15 . . . . 179.4(4) ?
C16 N4 C15 C14 . . . . -0.1(7) ?
C13 C14 C15 N4 . . . . -1.2(7) ?
C15 N4 C16 C17 . . . . 1.7(6) ?
C14 C13 C17 C16 . . . . 0.4(6) ?
C18 C13 C17 C16 . . . . -178.1(3) ?
N4 C16 C17 C13 . . . . -1.8(6) ?
N6 N5 C18 O4 . . . . 3.7(5) ?
N6 N5 C18 C13 . . . . -175.0(3) ?
C17 C13 C18 O4 . . . . 16.8(5) ?
C14 C13 C18 O4 . . . . -161.5(4) ?
C17 C13 C18 N5 . . . . -164.5(3) ?
C14 C13 C18 N5 . . . . 17.2(5) ?
O5 S2 C19 C20 . . . . 10.3(4) ?
O6 S2 C19 C20 . . . . 143.0(3) ?
N6 S2 C19 C20 . . . . -105.0(4) ?
O5 S2 C19 C24 . . . . -170.3(3) ?
O6 S2 C19 C24 . . . . -37.6(4) ?
N6 S2 C19 C24 . . . . 74.4(4) ?
C24 C19 C20 C21 . . . . -0.7(7) ?
S2 C19 C20 C21 . . . . 178.7(4) ?
C19 C20 C21 C22 . . . . 0.0(7) ?
C20 C21 C22 C23 . . . . 0.6(8) ?
C20 C21 C22 Br2 . . . . -178.2(4) ?
C21 C22 C23 C24 . . . . -0.5(8) ?
Br2 C22 C23 C24 . . . . 178.3(4) ?
C22 C23 C24 C19 . . . . -0.2(7) ?
C20 C19 C24 C23 . . . . 0.8(6) ?
S2 C19 C24 C23 . . . . -178.6(3) ?
