#------------------------------------------------------------------------------
#$Date: 2016-02-20 22:30:07 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176789 $
#$URL: svn://www.crystallography.net/cod/cif/2/22/48/2224880.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_2224880
loop_
_publ_author_name
'Gowda, B. Thimme'
'Foro, Sabine'
'Nirmala, P. G.'
'Fuess, Hartmut'
_publ_section_title
;
 N-(4-Methylphenyl)benzenesulfonamide
;
_journal_coeditor_code           BT5173
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o435
_journal_paper_doi               10.1107/S1600536810002278
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'C13 H13 N O2 S'
_chemical_formula_moiety         'C13 H13 N O2 S'
_chemical_formula_sum            'C13 H13 N O2 S'
_chemical_formula_weight         247.30
_chemical_name_systematic
;
N-(4-Methylphenyl)benzenesulfonamide
;
_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                 101.335(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   10.8963(7)
_cell_length_b                   9.6981(7)
_cell_length_c                   24.089(2)
_cell_measurement_reflns_used    3814
_cell_measurement_temperature    299(2)
_cell_measurement_theta_max      27.75
_cell_measurement_theta_min      2.59
_cell_volume                     2495.9(3)
_computing_cell_refinement
;
CrysAlis RED (Oxford Diffraction, 2009)
;
_computing_data_collection
;
CrysAlis CCD (Oxford Diffraction, 2009)
;
_computing_data_reduction
;
CrysAlis RED (Oxford Diffraction, 2009)
;
_computing_molecular_graphics    'PLATON (Spek, 2009)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      299(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type
;
Oxford Diffraction Xcalibur diffractometer
with a Sapphire CCD detector
;
_diffrn_measurement_method
;
Rotation method data acquisition using ω and φ scans
;
_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  0.0155
_diffrn_reflns_av_sigmaI/netI    0.0252
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            11057
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         2.72
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.248
_exptl_absorpt_correction_T_max  0.9160
_exptl_absorpt_correction_T_min  0.8902
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis RED; Oxford Diffraction, 2009)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.316
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1040
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.36
_exptl_crystal_size_min          0.36
_refine_diff_density_max         0.252
_refine_diff_density_min         -0.438
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     317
_refine_ls_number_reflns         5102
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.073
_refine_ls_R_factor_all          0.0567
_refine_ls_R_factor_gt           0.0399
_refine_ls_shift/su_max          0.022
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0678P)²+0.1533P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1077
_refine_ls_wR_factor_ref         0.1147
_reflns_number_gt                3835
_reflns_number_total             5102
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            bt5173.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2224880
_cod_database_fobs_code          2224880
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
C C1 0.49646(15) 0.23424(19) 0.34166(7) 0.0352(4) Uani d . 1 . .
C C2 0.54145(19) 0.1458(2) 0.38595(8) 0.0540(5) Uani d . 1 . .
H H2 0.5706 0.0585 0.3792 0.065 Uiso calc R 1 . .
C C3 0.5422(2) 0.1902(3) 0.44079(9) 0.0743(7) Uani d . 1 . .
H H3 0.5714 0.1317 0.4711 0.089 Uiso calc R 1 . .
C C4 0.5009(2) 0.3177(3) 0.45059(10) 0.0729(7) Uani d . 1 . .
H H4 0.5017 0.3455 0.4876 0.087 Uiso calc R 1 . .
C C5 0.4576(2) 0.4073(3) 0.40631(10) 0.0637(6) Uani d . 1 . .
H H5 0.4304 0.4952 0.4135 0.076 Uiso calc R 1 . .
C C6 0.45504(17) 0.3650(2) 0.35136(8) 0.0473(5) Uani d . 1 . .
H H6 0.4257 0.4239 0.3212 0.057 Uiso calc R 1 . .
C C7 0.72265(15) 0.26027(18) 0.26558(7) 0.0345(4) Uani d . 1 . .
C C8 0.78605(17) 0.38435(19) 0.27057(8) 0.0437(4) Uani d . 1 . .
H H8 0.7424 0.4664 0.2618 0.052 Uiso calc R 1 . .
C C9 0.91509(18) 0.3864(2) 0.28866(9) 0.0519(5) Uani d . 1 . .
H H9 0.9569 0.4705 0.2916 0.062 Uiso calc R 1 . .
C C10 0.98274(17) 0.2673(2) 0.30237(8) 0.0483(5) Uani d . 1 . .
C C11 0.91807(17) 0.1439(2) 0.29706(8) 0.0492(5) Uani d . 1 . .
H H11 0.9621 0.0621 0.3061 0.059 Uiso calc R 1 . .
C C12 0.78924(17) 0.1386(2) 0.27865(8) 0.0445(4) Uani d . 1 . .
H H12 0.7478 0.0543 0.2751 0.053 Uiso calc R 1 . .
C C13 1.1240(2) 0.2704(3) 0.32199(12) 0.0782(8) Uani d . 1 . .
H H13A 1.1543 0.3620 0.3178 0.094 Uiso calc R 1 . .
H H13B 1.1619 0.2076 0.2995 0.094 Uiso calc R 1 . .
H H13C 1.1452 0.2435 0.3611 0.094 Uiso calc R 1 . .
N N1 0.59074(13) 0.26099(17) 0.24393(6) 0.0380(4) Uani d D 1 . .
H H1N 0.5641(19) 0.3419(13) 0.2338(9) 0.061(7) Uiso d D 1 . .
O O1 0.36880(11) 0.21729(15) 0.23898(5) 0.0483(3) Uani d . 1 . .
O O2 0.52235(12) 0.03473(13) 0.27441(6) 0.0484(3) Uani d . 1 . .
S S1 0.48854(4) 0.17773(5) 0.271806(17) 0.03439(13) Uani d . 1 . .
C C14 0.24474(16) 0.1155(2) 0.04914(8) 0.0433(4) Uani d . 1 . .
C C15 0.23588(19) 0.0133(2) 0.08819(10) 0.0539(5) Uani d . 1 . .
H H15 0.2661 0.0292 0.1265 0.065 Uiso calc R 1 . .
C C16 0.1824(2) -0.1121(3) 0.07043(13) 0.0746(7) Uani d . 1 . .
H H16 0.1760 -0.1812 0.0965 0.089 Uiso calc R 1 . .
C C17 0.1387(3) -0.1331(3) 0.01356(16) 0.0934(10) Uani d . 1 . .
H H17 0.1026 -0.2175 0.0013 0.112 Uiso calc R 1 . .
C C18 0.1469(3) -0.0333(4) -0.02519(13) 0.0927(10) Uani d . 1 . .
H H18 0.1169 -0.0504 -0.0634 0.111 Uiso calc R 1 . .
C C19 0.1998(2) 0.0942(3) -0.00817(9) 0.0691(7) Uani d . 1 . .
H H19 0.2050 0.1631 -0.0345 0.083 Uiso calc R 1 . .
C C20 0.12459(15) 0.34730(18) 0.11770(7) 0.0355(4) Uani d . 1 . .
C C21 0.05945(18) 0.2725(2) 0.15145(8) 0.0440(4) Uani d . 1 . .
H H21 0.1015 0.2087 0.1772 0.053 Uiso calc R 1 . .
C C22 -0.06751(19) 0.2922(2) 0.14710(9) 0.0521(5) Uani d . 1 . .
H H22 -0.1096 0.2421 0.1704 0.063 Uiso calc R 1 . .
C C23 -0.13356(18) 0.3848(3) 0.10883(8) 0.0544(6) Uani d . 1 . .
C C24 -0.06742(18) 0.4595(2) 0.07557(8) 0.0558(6) Uani d . 1 . .
H H24 -0.1099 0.5226 0.0497 0.067 Uiso calc R 1 . .
C C25 0.06092(18) 0.4430(2) 0.07982(7) 0.0469(5) Uani d . 1 . .
H H25 0.1037 0.4955 0.0575 0.056 Uiso calc R 1 . .
C C26 -0.2728(2) 0.4058(4) 0.10399(11) 0.0918(10) Uani d . 1 . .
H H26A -0.2892 0.4368 0.1397 0.110 Uiso calc R 1 . .
H H26B -0.3157 0.3203 0.0938 0.110 Uiso calc R 1 . .
H H26C -0.3019 0.4738 0.0755 0.110 Uiso calc R 1 . .
N N2 0.25663(14) 0.32896(17) 0.12379(6) 0.0404(4) Uani d D 1 . .
H H2N 0.2978(16) 0.2947(19) 0.1543(6) 0.047(6) Uiso d D 1 . .
O O3 0.44699(12) 0.24737(16) 0.09618(7) 0.0607(4) Uani d . 1 . .
O O4 0.28964(14) 0.36865(16) 0.02590(6) 0.0614(4) Uani d . 1 . .
S S2 0.31882(4) 0.27343(5) 0.07160(2) 0.04299(15) 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 0.0033 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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C6 C1 C2 . . 121.15(18) ?
C6 C1 S1 . . 119.52(14) ?
C2 C1 S1 . . 119.31(15) ?
C1 C2 C3 . . 118.5(2) ?
C1 C2 H2 . . 120.7 ?
C3 C2 H2 . . 120.7 ?
C4 C3 C2 . . 120.6(2) ?
C4 C3 H3 . . 119.7 ?
C2 C3 H3 . . 119.7 ?
C3 C4 C5 . . 121.0(2) ?
C3 C4 H4 . . 119.5 ?
C5 C4 H4 . . 119.5 ?
C6 C5 C4 . . 119.4(2) ?
C6 C5 H5 . . 120.3 ?
C4 C5 H5 . . 120.3 ?
C1 C6 C5 . . 119.3(2) ?
C1 C6 H6 . . 120.3 ?
C5 C6 H6 . . 120.3 ?
C8 C7 C12 . . 119.38(16) ?
C8 C7 N1 . . 118.52(15) ?
C12 C7 N1 . . 122.01(16) ?
C7 C8 C9 . . 119.90(17) ?
C7 C8 H8 . . 120.0 ?
C9 C8 H8 . . 120.0 ?
C10 C9 C8 . . 121.69(19) ?
C10 C9 H9 . . 119.2 ?
C8 C9 H9 . . 119.2 ?
C9 C10 C11 . . 117.77(17) ?
C9 C10 C13 . . 121.4(2) ?
C11 C10 C13 . . 120.8(2) ?
C10 C11 C12 . . 121.79(18) ?
C10 C11 H11 . . 119.1 ?
C12 C11 H11 . . 119.1 ?
C11 C12 C7 . . 119.47(18) ?
C11 C12 H12 . . 120.3 ?
C7 C12 H12 . . 120.3 ?
C10 C13 H13A . . 109.5 ?
C10 C13 H13B . . 109.5 ?
H13A C13 H13B . . 109.5 ?
C10 C13 H13C . . 109.5 ?
H13A C13 H13C . . 109.5 ?
H13B C13 H13C . . 109.5 ?
C7 N1 S1 . . 124.67(12) ?
C7 N1 H1N . . 111.7(15) ?
S1 N1 H1N . . 110.6(14) ?
O2 S1 O1 . . 118.67(8) ?
O2 S1 N1 . . 107.94(8) ?
O1 S1 N1 . . 105.17(8) ?
O2 S1 C1 . . 107.24(8) ?
O1 S1 C1 . . 108.18(8) ?
N1 S1 C1 . . 109.42(8) ?
C15 C14 C19 . . 120.8(2) ?
C15 C14 S2 . . 120.13(15) ?
C19 C14 S2 . . 119.01(18) ?
C16 C15 C14 . . 120.2(2) ?
C16 C15 H15 . . 119.9 ?
C14 C15 H15 . . 119.9 ?
C17 C16 C15 . . 118.8(3) ?
C17 C16 H16 . . 120.6 ?
C15 C16 H16 . . 120.6 ?
C18 C17 C16 . . 121.4(3) ?
C18 C17 H17 . . 119.3 ?
C16 C17 H17 . . 119.3 ?
C17 C18 C19 . . 120.6(3) ?
C17 C18 H18 . . 119.7 ?
C19 C18 H18 . . 119.7 ?
C14 C19 C18 . . 118.1(3) ?
C14 C19 H19 . . 121.0 ?
C18 C19 H19 . . 121.0 ?
C21 C20 C25 . . 119.24(17) ?
C21 C20 N2 . . 119.78(16) ?
C25 C20 N2 . . 120.94(16) ?
C22 C21 C20 . . 120.32(18) ?
C22 C21 H21 . . 119.8 ?
C20 C21 H21 . . 119.8 ?
C21 C22 C23 . . 121.54(19) ?
C21 C22 H22 . . 119.2 ?
C23 C22 H22 . . 119.2 ?
C22 C23 C24 . . 117.65(18) ?
C22 C23 C26 . . 121.4(2) ?
C24 C23 C26 . . 120.9(2) ?
C23 C24 C25 . . 121.82(19) ?
C23 C24 H24 . . 119.1 ?
C25 C24 H24 . . 119.1 ?
C20 C25 C24 . . 119.41(18) ?
C20 C25 H25 . . 120.3 ?
C24 C25 H25 . . 120.3 ?
C23 C26 H26A . . 109.5 ?
C23 C26 H26B . . 109.5 ?
H26A C26 H26B . . 109.5 ?
C23 C26 H26C . . 109.5 ?
H26A C26 H26C . . 109.5 ?
H26B C26 H26C . . 109.5 ?
C20 N2 S2 . . 121.62(11) ?
C20 N2 H2N . . 119.2(13) ?
S2 N2 H2N . . 107.9(13) ?
O4 S2 O3 . . 119.13(9) ?
O4 S2 N2 . . 108.54(9) ?
O3 S2 N2 . . 105.02(8) ?
O4 S2 C14 . . 107.85(9) ?
O3 S2 C14 . . 108.93(9) ?
N2 S2 C14 . . 106.74(8) ?
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 C6 . 1.381(3) ?
C1 C2 . 1.382(2) ?
C1 S1 . 1.7556(17) ?
C2 C3 . 1.388(3) ?
C2 H2 . 0.9300 ?
C3 C4 . 1.352(4) ?
C3 H3 . 0.9300 ?
C4 C5 . 1.385(3) ?
C4 H4 . 0.9300 ?
C5 C6 . 1.381(3) ?
C5 H5 . 0.9300 ?
C6 H6 . 0.9300 ?
C7 C8 . 1.381(3) ?
C7 C12 . 1.389(2) ?
C7 N1 . 1.429(2) ?
C8 C9 . 1.388(2) ?
C8 H8 . 0.9300 ?
C9 C10 . 1.375(3) ?
C9 H9 . 0.9300 ?
C10 C11 . 1.382(3) ?
C10 C13 . 1.519(3) ?
C11 C12 . 1.388(2) ?
C11 H11 . 0.9300 ?
C12 H12 . 0.9300 ?
C13 H13A . 0.9600 ?
C13 H13B . 0.9600 ?
C13 H13C . 0.9600 ?
N1 S1 . 1.6239(16) ?
N1 H1N . 0.855(9) ?
O1 S1 . 1.4384(12) ?
O2 S1 . 1.4331(13) ?
C14 C15 . 1.383(3) ?
C14 C19 . 1.386(3) ?
C14 S2 . 1.766(2) ?
C15 C16 . 1.380(3) ?
C15 H15 . 0.9300 ?
C16 C17 . 1.375(4) ?
C16 H16 . 0.9300 ?
C17 C18 . 1.360(4) ?
C17 H17 . 0.9300 ?
C18 C19 . 1.391(4) ?
C18 H18 . 0.9300 ?
C19 H19 . 0.9300 ?
C20 C21 . 1.385(3) ?
C20 C25 . 1.388(2) ?
C20 N2 . 1.428(2) ?
C21 C22 . 1.380(3) ?
C21 H21 . 0.9300 ?
C22 C23 . 1.383(3) ?
C22 H22 . 0.9300 ?
C23 C24 . 1.383(3) ?
C23 C26 . 1.512(3) ?
C24 C25 . 1.391(3) ?
C24 H24 . 0.9300 ?
C25 H25 . 0.9300 ?
C26 H26A . 0.9600 ?
C26 H26B . 0.9600 ?
C26 H26C . 0.9600 ?
N2 S2 . 1.6325(15) ?
N2 H2N . 0.850(9) ?
O3 S2 . 1.4282(13) ?
O4 S2 . 1.4240(14) ?
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
N1 H1N O2 2_655 0.855(9) 2.086(11) 2.924(2) 166(2)
N2 H2N O1 . 0.850(9) 2.169(10) 3.0056(19) 168.2(18)
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 C1 C2 C3 . . . . 1.1(3) ?
S1 C1 C2 C3 . . . . -177.38(17) ?
C1 C2 C3 C4 . . . . -0.6(4) ?
C2 C3 C4 C5 . . . . -0.4(4) ?
C3 C4 C5 C6 . . . . 0.9(4) ?
C2 C1 C6 C5 . . . . -0.6(3) ?
S1 C1 C6 C5 . . . . 177.87(14) ?
C4 C5 C6 C1 . . . . -0.4(3) ?
C12 C7 C8 C9 . . . . -0.2(3) ?
N1 C7 C8 C9 . . . . -176.66(16) ?
C7 C8 C9 C10 . . . . -0.5(3) ?
C8 C9 C10 C11 . . . . 0.6(3) ?
C8 C9 C10 C13 . . . . 179.84(19) ?
C9 C10 C11 C12 . . . . -0.1(3) ?
C13 C10 C11 C12 . . . . -179.32(19) ?
C10 C11 C12 C7 . . . . -0.5(3) ?
C8 C7 C12 C11 . . . . 0.7(3) ?
N1 C7 C12 C11 . . . . 177.04(16) ?
C8 C7 N1 S1 . . . . -133.52(16) ?
C12 C7 N1 S1 . . . . 50.1(2) ?
C7 N1 S1 O2 . . . . -56.90(16) ?
C7 N1 S1 O1 . . . . 175.49(14) ?
C7 N1 S1 C1 . . . . 59.49(17) ?
C6 C1 S1 O2 . . . . -172.89(14) ?
C2 C1 S1 O2 . . . . 5.65(17) ?
C6 C1 S1 O1 . . . . -43.79(16) ?
C2 C1 S1 O1 . . . . 134.75(15) ?
C6 C1 S1 N1 . . . . 70.28(16) ?
C2 C1 S1 N1 . . . . -111.19(16) ?
C19 C14 C15 C16 . . . . 0.3(3) ?
S2 C14 C15 C16 . . . . -177.47(16) ?
C14 C15 C16 C17 . . . . 0.1(3) ?
C15 C16 C17 C18 . . . . -0.1(4) ?
C16 C17 C18 C19 . . . . -0.3(5) ?
C15 C14 C19 C18 . . . . -0.6(3) ?
S2 C14 C19 C18 . . . . 177.13(18) ?
C17 C18 C19 C14 . . . . 0.6(4) ?
C25 C20 C21 C22 . . . . 0.5(3) ?
N2 C20 C21 C22 . . . . 178.13(16) ?
C20 C21 C22 C23 . . . . 0.9(3) ?
C21 C22 C23 C24 . . . . -1.3(3) ?
C21 C22 C23 C26 . . . . 179.8(2) ?
C22 C23 C24 C25 . . . . 0.3(3) ?
C26 C23 C24 C25 . . . . 179.2(2) ?
C21 C20 C25 C24 . . . . -1.5(3) ?
N2 C20 C25 C24 . . . . -179.07(17) ?
C23 C24 C25 C20 . . . . 1.1(3) ?
C21 C20 N2 S2 . . . . 118.91(17) ?
C25 C20 N2 S2 . . . . -63.5(2) ?
C20 N2 S2 O4 . . . . 60.77(16) ?
C20 N2 S2 O3 . . . . -170.79(14) ?
C20 N2 S2 C14 . . . . -55.23(16) ?
C15 C14 S2 O4 . . . . -166.93(15) ?
C19 C14 S2 O4 . . . . 15.29(19) ?
C15 C14 S2 O3 . . . . 62.44(18) ?
C19 C14 S2 O3 . . . . -115.33(17) ?
C15 C14 S2 N2 . . . . -50.46(17) ?
C19 C14 S2 N2 . . . . 131.76(17) ?
