#------------------------------------------------------------------------------
#$Date: 2016-02-20 22:30:07 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176789 $
#$URL: svn://www.crystallography.net/cod/cif/2/22/48/2224879.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_2224879
loop_
_publ_author_name
'Gowda, B. Thimme'
'Foro, Sabine'
'Nirmala, P. G.'
'Fuess, Hartmut'
_publ_section_title
;
 N-(3-Methylphenyl)benzenesulfonamide
;
_journal_coeditor_code           BT5172
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o434
_journal_paper_doi               10.1107/S1600536810002291
_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-(3-Methylphenyl)benzenesulfonamide
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   8.7870(10)
_cell_length_b                   8.8840(10)
_cell_length_c                   32.406(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    299(2)
_cell_measurement_theta_max      20.22
_cell_measurement_theta_min      6.45
_cell_volume                     2529.7(5)
_computing_cell_refinement       'CAD-4-PC (Enraf--Nonius, 1996)'
_computing_data_collection       'CAD-4-PC (Enraf--Nonius, 1996)'
_computing_data_reduction        'REDU4 (Stoe & Cie, 1987)'
_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 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Enraf--Nonius CAD-4'
_diffrn_measurement_method       ω/2θ
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54180
_diffrn_reflns_av_R_equivalents  0.0393
_diffrn_reflns_av_sigmaI/netI    0.0189
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       1
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       4
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            3284
_diffrn_reflns_theta_full        66.88
_diffrn_reflns_theta_max         66.88
_diffrn_reflns_theta_min         2.73
_diffrn_standards_decay_%        1.0
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    2.191
_exptl_absorpt_correction_T_max  0.5143
_exptl_absorpt_correction_T_min  0.3531
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North et al.,  1968)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.299
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1040
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.60
_exptl_crystal_size_min          0.35
_refine_diff_density_max         0.177
_refine_diff_density_min         -0.363
_refine_ls_abs_structure_details 'Flack (1983), 507 Friedel pairs'
_refine_ls_abs_structure_Flack   -0.010(17)
_refine_ls_extinction_coef       0.0203(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     316
_refine_ls_number_reflns         3109
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.012
_refine_ls_R_factor_all          0.0343
_refine_ls_R_factor_gt           0.0330
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0669P)²+0.4153P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0945
_refine_ls_wR_factor_ref         0.0957
_reflns_number_gt                3002
_reflns_number_total             3109
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            bt5172.cif
_cod_data_source_block           I
_cod_database_code               2224879
_cod_database_fobs_code          2224879
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -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
S S1 0.24673(6) 0.87533(7) 0.002545(17) 0.05084(19) Uani d . 1 . .
O O1 0.08754(19) 0.8919(2) 0.01175(6) 0.0660(5) Uani d . 1 . .
O O2 0.2926(2) 0.8620(3) -0.03936(5) 0.0675(5) Uani d . 1 . .
N N1 0.3085(2) 0.7245(3) 0.02524(6) 0.0534(5) Uani d . 1 . .
H H1N 0.394(4) 0.710(4) 0.0126(9) 0.064 Uiso d . 1 . .
C C1 0.3398(3) 1.0308(3) 0.02455(8) 0.0548(6) Uani d . 1 . .
C C2 0.4797(4) 1.0708(4) 0.00878(10) 0.0740(8) Uani d . 1 . .
H H2 0.5241 1.0147 -0.0123 0.089 Uiso calc R 1 . .
C C3 0.5529(6) 1.1951(5) 0.02461(13) 0.1007(13) Uani d . 1 . .
H H3 0.6475 1.2232 0.0144 0.121 Uiso calc R 1 . .
C C4 0.4868(7) 1.2767(5) 0.05524(16) 0.1167(17) Uani d . 1 . .
H H4 0.5363 1.3615 0.0653 0.140 Uiso calc R 1 . .
C C5 0.3486(6) 1.2364(5) 0.07158(15) 0.1124(15) Uani d . 1 . .
H H5 0.3054 1.2924 0.0928 0.135 Uiso calc R 1 . .
C C6 0.2731(4) 1.1093(4) 0.05579(10) 0.0816(9) Uani d . 1 . .
H H6 0.1795 1.0794 0.0665 0.098 Uiso calc R 1 . .
C C7 0.3008(3) 0.7054(3) 0.06911(7) 0.0502(5) Uani d . 1 . .
C C8 0.4334(3) 0.6721(3) 0.09016(8) 0.0563(6) Uani d . 1 . .
H H8 0.5254 0.6688 0.0760 0.068 Uiso calc R 1 . .
C C9 0.4301(4) 0.6434(4) 0.13244(8) 0.0675(7) Uani d . 1 . .
C C10 0.2930(4) 0.6565(4) 0.15269(9) 0.0758(9) Uani d . 1 . .
H H10 0.2891 0.6403 0.1810 0.091 Uiso calc R 1 . .
C C11 0.1614(4) 0.6932(4) 0.13180(10) 0.0793(9) Uani d . 1 . .
H H11 0.0706 0.7034 0.1462 0.095 Uiso calc R 1 . .
C C12 0.1636(3) 0.7147(4) 0.08980(9) 0.0671(7) Uani d . 1 . .
H H12 0.0741 0.7352 0.0755 0.081 Uiso calc R 1 . .
C C13 0.5728(5) 0.6023(6) 0.15481(11) 0.0973(12) Uani d . 1 . .
H H13A 0.5927 0.4968 0.1513 0.117 Uiso calc R 1 . .
H H13B 0.5612 0.6242 0.1836 0.117 Uiso calc R 1 . .
H H13C 0.6564 0.6594 0.1439 0.117 Uiso calc R 1 . .
S S2 0.11402(7) 0.27358(7) 0.246445(17) 0.05112(19) Uani d . 1 . .
O O3 0.1367(2) 0.4283(2) 0.23607(6) 0.0637(5) Uani d . 1 . .
O O4 0.0977(2) 0.2326(2) 0.28860(5) 0.0676(5) Uani d . 1 . .
N N2 -0.0417(2) 0.2159(3) 0.22416(6) 0.0527(5) Uani d . 1 . .
H H2N -0.065(4) 0.136(4) 0.2348(8) 0.063 Uiso d . 1 . .
C C14 0.2668(3) 0.1716(3) 0.22523(7) 0.0532(6) Uani d . 1 . .
C C15 0.2926(3) 0.0270(4) 0.23940(9) 0.0674(7) Uani d . 1 . .
H H15 0.2299 -0.0157 0.2593 0.081 Uiso calc R 1 . .
C C16 0.4143(5) -0.0526(4) 0.22311(12) 0.0902(10) Uani d . 1 . .
H H16 0.4344 -0.1497 0.2323 0.108 Uiso calc R 1 . .
C C17 0.5046(4) 0.0106(5) 0.19371(14) 0.0998(13) Uani d . 1 . .
H H17 0.5863 -0.0438 0.1832 0.120 Uiso calc R 1 . .
C C18 0.4775(5) 0.1509(6) 0.17945(14) 0.1068(14) Uani d . 1 . .
H H18 0.5396 0.1913 0.1590 0.128 Uiso calc R 1 . .
C C19 0.3571(4) 0.2356(4) 0.19508(10) 0.0821(9) Uani d . 1 . .
H H19 0.3381 0.3324 0.1855 0.099 Uiso calc R 1 . .
C C20 -0.0626(3) 0.2246(3) 0.18014(7) 0.0504(5) Uani d . 1 . .
C C21 -0.1049(3) 0.0949(3) 0.15949(8) 0.0539(6) Uani d . 1 . .
H H21 -0.1118 0.0046 0.1739 0.065 Uiso calc R 1 . .
C C22 -0.1374(3) 0.0981(4) 0.11760(8) 0.0609(6) Uani d . 1 . .
C C23 -0.1195(4) 0.2328(4) 0.09707(9) 0.0729(8) Uani d . 1 . .
H H23 -0.1369 0.2369 0.0688 0.087 Uiso calc R 1 . .
C C24 -0.0769(5) 0.3601(4) 0.11743(10) 0.0847(10) Uani d . 1 . .
H H24 -0.0661 0.4496 0.1028 0.102 Uiso calc R 1 . .
C C25 -0.0492(4) 0.3584(4) 0.15961(9) 0.0705(8) Uani d . 1 . .
H H25 -0.0223 0.4460 0.1735 0.085 Uiso calc R 1 . .
C C26 -0.1914(5) -0.0405(4) 0.09576(11) 0.0861(10) Uani d . 1 . .
H H26A -0.1587 -0.1280 0.1107 0.103 Uiso calc R 1 . .
H H26B -0.1496 -0.0429 0.0684 0.103 Uiso calc R 1 . .
H H26C -0.3005 -0.0394 0.0942 0.103 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 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 '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 O1 . . 118.86(11) ?
O2 S1 N1 . . 105.62(12) ?
O1 S1 N1 . . 108.43(12) ?
O2 S1 C1 . . 108.75(13) ?
O1 S1 C1 . . 106.75(13) ?
N1 S1 C1 . . 108.04(11) ?
C7 N1 S1 . . 122.14(18) ?
C7 N1 H1N . . 119.3(19) ?
S1 N1 H1N . . 102(2) ?
C6 C1 C2 . . 121.8(3) ?
C6 C1 S1 . . 120.3(2) ?
C2 C1 S1 . . 117.9(2) ?
C3 C2 C1 . . 119.0(4) ?
C3 C2 H2 . . 120.5 ?
C1 C2 H2 . . 120.5 ?
C4 C3 C2 . . 120.0(4) ?
C4 C3 H3 . . 120.0 ?
C2 C3 H3 . . 120.0 ?
C3 C4 C5 . . 121.4(4) ?
C3 C4 H4 . . 119.3 ?
C5 C4 H4 . . 119.3 ?
C4 C5 C6 . . 119.1(4) ?
C4 C5 H5 . . 120.4 ?
C6 C5 H5 . . 120.4 ?
C1 C6 C5 . . 118.6(4) ?
C1 C6 H6 . . 120.7 ?
C5 C6 H6 . . 120.7 ?
C12 C7 C8 . . 120.6(2) ?
C12 C7 N1 . . 121.0(2) ?
C8 C7 N1 . . 118.4(2) ?
C7 C8 C9 . . 120.5(3) ?
C7 C8 H8 . . 119.8 ?
C9 C8 H8 . . 119.8 ?
C10 C9 C8 . . 118.1(3) ?
C10 C9 C13 . . 121.6(3) ?
C8 C9 C13 . . 120.3(3) ?
C9 C10 C11 . . 121.3(2) ?
C9 C10 H10 . . 119.4 ?
C11 C10 H10 . . 119.4 ?
C12 C11 C10 . . 120.5(3) ?
C12 C11 H11 . . 119.7 ?
C10 C11 H11 . . 119.7 ?
C11 C12 C7 . . 118.9(3) ?
C11 C12 H12 . . 120.5 ?
C7 C12 H12 . . 120.5 ?
C9 C13 H13A . . 109.5 ?
C9 C13 H13B . . 109.5 ?
H13A C13 H13B . . 109.5 ?
C9 C13 H13C . . 109.5 ?
H13A C13 H13C . . 109.5 ?
H13B C13 H13C . . 109.5 ?
O4 S2 O3 . . 119.12(12) ?
O4 S2 N2 . . 105.12(12) ?
O3 S2 N2 . . 108.38(12) ?
O4 S2 C14 . . 108.70(12) ?
O3 S2 C14 . . 107.27(12) ?
N2 S2 C14 . . 107.80(12) ?
C20 N2 S2 . . 121.91(17) ?
C20 N2 H2N . . 116(2) ?
S2 N2 H2N . . 107(2) ?
C19 C14 C15 . . 121.6(3) ?
C19 C14 S2 . . 120.2(2) ?
C15 C14 S2 . . 118.3(2) ?
C14 C15 C16 . . 118.3(3) ?
C14 C15 H15 . . 120.9 ?
C16 C15 H15 . . 120.9 ?
C17 C16 C15 . . 120.4(4) ?
C17 C16 H16 . . 119.8 ?
C15 C16 H16 . . 119.8 ?
C18 C17 C16 . . 121.1(4) ?
C18 C17 H17 . . 119.4 ?
C16 C17 H17 . . 119.4 ?
C17 C18 C19 . . 120.5(4) ?
C17 C18 H18 . . 119.7 ?
C19 C18 H18 . . 119.7 ?
C14 C19 C18 . . 118.1(4) ?
C14 C19 H19 . . 121.0 ?
C18 C19 H19 . . 121.0 ?
C25 C20 C21 . . 120.8(2) ?
C25 C20 N2 . . 121.2(3) ?
C21 C20 N2 . . 117.9(2) ?
C20 C21 C22 . . 120.8(2) ?
C20 C21 H21 . . 119.6 ?
C22 C21 H21 . . 119.6 ?
C23 C22 C21 . . 117.8(3) ?
C23 C22 C26 . . 121.5(3) ?
C21 C22 C26 . . 120.7(3) ?
C24 C23 C22 . . 121.2(3) ?
C24 C23 H23 . . 119.4 ?
C22 C23 H23 . . 119.4 ?
C23 C24 C25 . . 121.1(3) ?
C23 C24 H24 . . 119.5 ?
C25 C24 H24 . . 119.5 ?
C20 C25 C24 . . 118.3(3) ?
C20 C25 H25 . . 120.9 ?
C24 C25 H25 . . 120.9 ?
C22 C26 H26A . . 109.5 ?
C22 C26 H26B . . 109.5 ?
H26A C26 H26B . . 109.5 ?
C22 C26 H26C . . 109.5 ?
H26A C26 H26C . . 109.5 ?
H26B C26 H26C . . 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
S1 O2 . 1.4214(18) ?
S1 O1 . 1.4378(18) ?
S1 N1 . 1.622(2) ?
S1 C1 . 1.756(3) ?
N1 C7 . 1.433(3) ?
N1 H1N . 0.87(3) ?
C1 C6 . 1.362(4) ?
C1 C2 . 1.379(4) ?
C2 C3 . 1.377(5) ?
C2 H2 . 0.9300 ?
C3 C4 . 1.359(6) ?
C3 H3 . 0.9300 ?
C4 C5 . 1.373(7) ?
C4 H4 . 0.9300 ?
C5 C6 . 1.406(6) ?
C5 H5 . 0.9300 ?
C6 H6 . 0.9300 ?
C7 C12 . 1.382(4) ?
C7 C8 . 1.382(4) ?
C8 C9 . 1.394(3) ?
C8 H8 . 0.9300 ?
C9 C10 . 1.377(5) ?
C9 C13 . 1.494(5) ?
C10 C11 . 1.379(5) ?
C10 H10 . 0.9300 ?
C11 C12 . 1.375(4) ?
C11 H11 . 0.9300 ?
C12 H12 . 0.9300 ?
C13 H13A . 0.9600 ?
C13 H13B . 0.9600 ?
C13 H13C . 0.9600 ?
S2 O4 . 1.4212(18) ?
S2 O3 . 1.429(2) ?
S2 N2 . 1.630(2) ?
S2 C14 . 1.760(3) ?
N2 C20 . 1.440(3) ?
N2 H2N . 0.82(3) ?
C14 C19 . 1.381(4) ?
C14 C15 . 1.383(4) ?
C15 C16 . 1.386(5) ?
C15 H15 . 0.9300 ?
C16 C17 . 1.361(6) ?
C16 H16 . 0.9300 ?
C17 C18 . 1.350(6) ?
C17 H17 . 0.9300 ?
C18 C19 . 1.393(5) ?
C18 H18 . 0.9300 ?
C19 H19 . 0.9300 ?
C20 C25 . 1.367(4) ?
C20 C21 . 1.383(4) ?
C21 C22 . 1.387(3) ?
C21 H21 . 0.9300 ?
C22 C23 . 1.378(4) ?
C22 C26 . 1.497(4) ?
C23 C24 . 1.362(5) ?
C23 H23 . 0.9300 ?
C24 C25 . 1.388(4) ?
C24 H24 . 0.9300 ?
C25 H25 . 0.9300 ?
C26 H26A . 0.9600 ?
C26 H26B . 0.9600 ?
C26 H26C . 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_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
N1 H1N O1 3_565 0.87(3) 2.08(3) 2.919(3) 162(3)
N2 H2N O3 4_545 0.82(3) 2.17(3) 2.981(3) 178(3)
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
O2 S1 N1 C7 . . . . 172.1(2) ?
O1 S1 N1 C7 . . . . -59.5(2) ?
C1 S1 N1 C7 . . . . 55.8(2) ?
O2 S1 C1 C6 . . . . 150.7(2) ?
O1 S1 C1 C6 . . . . 21.3(3) ?
N1 S1 C1 C6 . . . . -95.2(3) ?
O2 S1 C1 C2 . . . . -28.4(3) ?
O1 S1 C1 C2 . . . . -157.8(2) ?
N1 S1 C1 C2 . . . . 85.8(2) ?
C6 C1 C2 C3 . . . . -1.1(5) ?
S1 C1 C2 C3 . . . . 178.0(3) ?
C1 C2 C3 C4 . . . . -0.3(5) ?
C2 C3 C4 C5 . . . . 1.3(7) ?
C3 C4 C5 C6 . . . . -1.0(7) ?
C2 C1 C6 C5 . . . . 1.4(5) ?
S1 C1 C6 C5 . . . . -177.7(3) ?
C4 C5 C6 C1 . . . . -0.3(6) ?
S1 N1 C7 C12 . . . . 57.0(3) ?
S1 N1 C7 C8 . . . . -125.3(2) ?
C12 C7 C8 C9 . . . . 1.7(4) ?
N1 C7 C8 C9 . . . . -176.1(3) ?
C7 C8 C9 C10 . . . . -3.1(5) ?
C7 C8 C9 C13 . . . . 177.9(3) ?
C8 C9 C10 C11 . . . . 1.6(5) ?
C13 C9 C10 C11 . . . . -179.4(4) ?
C9 C10 C11 C12 . . . . 1.3(6) ?
C10 C11 C12 C7 . . . . -2.8(5) ?
C8 C7 C12 C11 . . . . 1.2(5) ?
N1 C7 C12 C11 . . . . 178.9(3) ?
O4 S2 N2 C20 . . . . -174.2(2) ?
O3 S2 N2 C20 . . . . 57.4(2) ?
C14 S2 N2 C20 . . . . -58.4(3) ?
O4 S2 C14 C19 . . . . -146.4(3) ?
O3 S2 C14 C19 . . . . -16.4(3) ?
N2 S2 C14 C19 . . . . 100.1(3) ?
O4 S2 C14 C15 . . . . 33.9(2) ?
O3 S2 C14 C15 . . . . 163.9(2) ?
N2 S2 C14 C15 . . . . -79.6(2) ?
C19 C14 C15 C16 . . . . 1.2(4) ?
S2 C14 C15 C16 . . . . -179.1(3) ?
C14 C15 C16 C17 . . . . -0.5(5) ?
C15 C16 C17 C18 . . . . -0.6(7) ?
C16 C17 C18 C19 . . . . 1.0(8) ?
C15 C14 C19 C18 . . . . -0.8(5) ?
S2 C14 C19 C18 . . . . 179.5(3) ?
C17 C18 C19 C14 . . . . -0.3(7) ?
S2 N2 C20 C25 . . . . -56.3(3) ?
S2 N2 C20 C21 . . . . 127.3(2) ?
C25 C20 C21 C22 . . . . -1.1(4) ?
N2 C20 C21 C22 . . . . 175.4(2) ?
C20 C21 C22 C23 . . . . 2.8(4) ?
C20 C21 C22 C26 . . . . -176.7(3) ?
C21 C22 C23 C24 . . . . -2.4(5) ?
C26 C22 C23 C24 . . . . 177.1(3) ?
C22 C23 C24 C25 . . . . 0.3(6) ?
C21 C20 C25 C24 . . . . -1.0(5) ?
N2 C20 C25 C24 . . . . -177.4(3) ?
C23 C24 C25 C20 . . . . 1.4(5) ?
