#------------------------------------------------------------------------------
#$Date: 2016-02-20 22:30:07 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176789 $
#$URL: svn://www.crystallography.net/cod/cif/2/22/11/2221125.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_2221125
loop_
_publ_author_name
'Gowda, B. Thimme'
'Foro, Sabine'
'Nirmala, P. G.'
'Babitha, K. S.'
'Fuess, Hartmut'
_publ_section_title
;
 2,4-Dimethyl-N-phenylbenzenesulfonamide
;
_journal_coeditor_code           KJ2115
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o576
_journal_paper_doi               10.1107/S160053680900573X
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          'C14 H15 N O2 S'
_chemical_formula_moiety         'C14 H15 N O2 S'
_chemical_formula_sum            'C14 H15 N O2 S'
_chemical_formula_weight         261.33
_chemical_name_systematic
;
2,4-Dimethyl-N-phenylbenzenesulfonamide
;
_space_group_IT_number           29
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2ac'
_symmetry_space_group_name_H-M   'P c a 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                   19.113(3)
_cell_length_b                   8.9290(8)
_cell_length_c                   15.7810(10)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    299(2)
_cell_measurement_theta_max      19.03
_cell_measurement_theta_min      4.63
_cell_volume                     2693.2(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  0.0496
_diffrn_reflns_av_sigmaI/netI    0.0461
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       0
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            4916
_diffrn_reflns_theta_full        66.94
_diffrn_reflns_theta_max         66.94
_diffrn_reflns_theta_min         4.63
_diffrn_standards_decay_%        1.0
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    2.085
_exptl_absorpt_correction_T_max  0.5925
_exptl_absorpt_correction_T_min  0.4009
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North et al.,  1968)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.289
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1104
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.43
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.263
_refine_diff_density_min         -0.231
_refine_ls_abs_structure_details 'Flack (1983), no Friedel pairs'
_refine_ls_abs_structure_Flack   0.008(17)
_refine_ls_extinction_coef       0.0032(3)
_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   1.087
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     330
_refine_ls_number_reflns         2505
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      1.114
_refine_ls_R_factor_all          0.0356
_refine_ls_R_factor_gt           0.0341
_refine_ls_shift/su_max          0.012
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0565P)²+0.1061P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0891
_refine_ls_wR_factor_ref         0.0904
_reflns_number_gt                2421
_reflns_number_total             2505
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            kj2115.cif
_cod_data_source_block           I
_cod_database_code               2221125
_cod_database_fobs_code          2221125
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z+1/2'
'-x+1/2, y, z+1/2'
'x+1/2, -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_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S S1 0.25250(4) 0.26684(7) 0.22911(5) 0.05031(19) Uani d . 1 . .
O O1 0.18269(11) 0.3237(2) 0.23659(15) 0.0594(5) Uani d . 1 . .
O O2 0.26004(13) 0.1099(2) 0.21441(18) 0.0702(7) Uani d . 1 . .
N N1 0.29100(14) 0.3475(3) 0.14888(15) 0.0544(5) Uani d . 1 . .
H H1N 0.3002 0.2948 0.1046 0.065 Uiso calc R 1 . .
C C1 0.29873(15) 0.3238(3) 0.32001(19) 0.0520(6) Uani d . 1 . .
C C2 0.36811(17) 0.2791(4) 0.3346(2) 0.0603(7) Uani d . 1 . .
C C3 0.39906(19) 0.3302(5) 0.4076(3) 0.0763(10) Uani d . 1 . .
H H3 0.4448 0.3004 0.4188 0.092 Uiso calc R 1 . .
C C4 0.36652(19) 0.4232(5) 0.4657(2) 0.0767(9) Uani d . 1 . .
C C5 0.2984(2) 0.4650(4) 0.4490(2) 0.0737(9) Uani d . 1 . .
H H5 0.2748 0.5266 0.4869 0.088 Uiso calc R 1 . .
C C6 0.26517(16) 0.4164(3) 0.3769(2) 0.0587(6) Uani d . 1 . .
H H6 0.2194 0.4464 0.3663 0.070 Uiso calc R 1 . .
C C7 0.31002(15) 0.5019(3) 0.14938(15) 0.0472(5) Uani d . 1 . .
C C8 0.37518(17) 0.5411(3) 0.11944(17) 0.0559(6) Uani d . 1 . .
H H8 0.4067 0.4679 0.1022 0.067 Uiso calc R 1 . .
C C9 0.3931(2) 0.6918(4) 0.1154(2) 0.0679(9) Uani d . 1 . .
H H9 0.4363 0.7200 0.0935 0.081 Uiso calc R 1 . .
C C10 0.3472(2) 0.7996(3) 0.1438(2) 0.0693(9) Uani d . 1 . .
H H10 0.3596 0.9003 0.1414 0.083 Uiso calc R 1 . .
C C11 0.2844(2) 0.7591(3) 0.1749(3) 0.0706(8) Uani d . 1 . .
H H11 0.2539 0.8323 0.1947 0.085 Uiso calc R 1 . .
C C12 0.26465(19) 0.6103(3) 0.1777(2) 0.0633(7) Uani d . 1 . .
H H12 0.2209 0.5836 0.1987 0.076 Uiso calc R 1 . .
C C13 0.4085(2) 0.1767(5) 0.2756(3) 0.0844(12) Uani d . 1 . .
H H13A 0.4131 0.2237 0.2211 0.101 Uiso calc R 1 . .
H H13B 0.3838 0.0837 0.2695 0.101 Uiso calc R 1 . .
H H13C 0.4541 0.1579 0.2987 0.101 Uiso calc R 1 . .
C C14 0.4032(3) 0.4784(9) 0.5438(3) 0.1129(18) Uani d . 1 . .
H H14A 0.4524 0.4585 0.5392 0.135 Uiso calc R 1 . .
H H14B 0.3848 0.4278 0.5927 0.135 Uiso calc R 1 . .
H H14C 0.3959 0.5843 0.5497 0.135 Uiso calc R 1 . .
S S2 0.58393(3) 0.79647(7) 0.45792(4) 0.04598(18) Uani d . 1 . .
O O3 0.61521(12) 0.8591(3) 0.53213(13) 0.0605(5) Uani d . 1 . .
O O4 0.59126(13) 0.6383(2) 0.44450(15) 0.0665(6) Uani d . 1 . .
N N2 0.61782(13) 0.8727(3) 0.37433(15) 0.0509(5) Uani d . 1 . .
H H2N 0.6431 0.8164 0.3424 0.061 Uiso calc R 1 . .
C C15 0.49526(13) 0.8489(3) 0.45929(17) 0.0496(5) Uani d . 1 . .
C C16 0.44843(19) 0.7964(4) 0.3987(2) 0.0673(9) Uani d . 1 . .
C C17 0.3784(2) 0.8473(6) 0.4075(3) 0.0906(14) Uani d . 1 . .
H H17 0.3454 0.8140 0.3684 0.109 Uiso calc R 1 . .
C C18 0.35654(19) 0.9422(6) 0.4700(3) 0.0949(15) Uani d . 1 . .
C C19 0.4042(2) 0.9912(6) 0.5270(3) 0.0854(12) Uani d . 1 . .
H H19 0.3904 1.0567 0.5697 0.102 Uiso calc R 1 . .
C C20 0.47306(17) 0.9454(4) 0.52259(19) 0.0634(8) Uani d . 1 . .
H H20 0.5050 0.9797 0.5626 0.076 Uiso calc R 1 . .
C C21 0.60945(12) 1.0244(3) 0.34916(17) 0.0451(5) Uani d . 1 . .
C C22 0.60950(17) 1.1394(3) 0.4086(2) 0.0569(6) Uani d . 1 . .
H H22 0.6138 1.1185 0.4660 0.068 Uiso calc R 1 . .
C C23 0.6030(2) 1.2854(4) 0.3806(3) 0.0678(9) Uani d . 1 . .
H H23 0.6019 1.3629 0.4199 0.081 Uiso calc R 1 . .
C C24 0.5981(2) 1.3182(4) 0.2961(3) 0.0686(9) Uani d . 1 . .
H H24 0.5945 1.4172 0.2782 0.082 Uiso calc R 1 . .
C C25 0.5986(2) 1.2031(4) 0.2377(3) 0.0692(8) Uani d . 1 . .
H H25 0.5956 1.2244 0.1801 0.083 Uiso calc R 1 . .
C C26 0.60355(16) 1.0569(3) 0.26450(18) 0.0555(7) Uani d . 1 . .
H H26 0.6029 0.9797 0.2250 0.067 Uiso calc R 1 . .
C C27 0.4682(3) 0.6917(6) 0.3282(3) 0.1016(16) Uani d . 1 . .
H H27A 0.4895 0.6034 0.3516 0.122 Uiso calc R 1 . .
H H27B 0.5008 0.7405 0.2910 0.122 Uiso calc R 1 . .
H H27C 0.4271 0.6641 0.2970 0.122 Uiso calc R 1 . .
C C28 0.2808(2) 0.9939(10) 0.4738(4) 0.136(2) Uani d U 1 . .
H H28A 0.2542 0.9255 0.5079 0.164 Uiso calc R 1 . .
H H28B 0.2617 0.9966 0.4175 0.164 Uiso calc R 1 . .
H H28C 0.2787 1.0922 0.4983 0.164 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 . . 117.09(14) ?
O2 S1 N1 . . 105.17(14) ?
O1 S1 N1 . . 109.11(13) ?
O2 S1 C1 . . 111.43(15) ?
O1 S1 C1 . . 107.33(13) ?
N1 S1 C1 . . 106.18(12) ?
C7 N1 S1 . . 122.50(18) ?
C7 N1 H1N . . 118.7 ?
S1 N1 H1N . . 118.7 ?
C6 C1 C2 . . 120.2(3) ?
C6 C1 S1 . . 118.1(2) ?
C2 C1 S1 . . 121.7(2) ?
C3 C2 C1 . . 116.8(3) ?
C3 C2 C13 . . 119.8(3) ?
C1 C2 C13 . . 123.4(3) ?
C2 C3 C4 . . 124.1(3) ?
C2 C3 H3 . . 117.9 ?
C4 C3 H3 . . 117.9 ?
C5 C4 C3 . . 117.4(4) ?
C5 C4 C14 . . 120.6(4) ?
C3 C4 C14 . . 122.0(4) ?
C6 C5 C4 . . 120.6(4) ?
C6 C5 H5 . . 119.7 ?
C4 C5 H5 . . 119.7 ?
C5 C6 C1 . . 120.9(3) ?
C5 C6 H6 . . 119.5 ?
C1 C6 H6 . . 119.5 ?
C12 C7 C8 . . 120.2(3) ?
C12 C7 N1 . . 121.4(3) ?
C8 C7 N1 . . 118.3(2) ?
C7 C8 C9 . . 118.9(3) ?
C7 C8 H8 . . 120.5 ?
C9 C8 H8 . . 120.5 ?
C10 C9 C8 . . 120.4(3) ?
C10 C9 H9 . . 119.8 ?
C8 C9 H9 . . 119.8 ?
C11 C10 C9 . . 119.9(3) ?
C11 C10 H10 . . 120.1 ?
C9 C10 H10 . . 120.1 ?
C10 C11 C12 . . 120.9(3) ?
C10 C11 H11 . . 119.6 ?
C12 C11 H11 . . 119.6 ?
C7 C12 C11 . . 119.6(3) ?
C7 C12 H12 . . 120.2 ?
C11 C12 H12 . . 120.2 ?
C2 C13 H13A . . 109.5 ?
C2 C13 H13B . . 109.5 ?
H13A C13 H13B . . 109.5 ?
C2 C13 H13C . . 109.5 ?
H13A C13 H13C . . 109.5 ?
H13B C13 H13C . . 109.5 ?
C4 C14 H14A . . 109.5 ?
C4 C14 H14B . . 109.5 ?
H14A C14 H14B . . 109.5 ?
C4 C14 H14C . . 109.5 ?
H14A C14 H14C . . 109.5 ?
H14B C14 H14C . . 109.5 ?
O3 S2 O4 . . 117.71(14) ?
O3 S2 N2 . . 109.64(12) ?
O4 S2 N2 . . 104.73(13) ?
O3 S2 C15 . . 106.81(14) ?
O4 S2 C15 . . 110.97(14) ?
N2 S2 C15 . . 106.48(12) ?
C21 N2 S2 . . 125.67(18) ?
C21 N2 H2N . . 117.2 ?
S2 N2 H2N . . 117.2 ?
C20 C15 C16 . . 120.5(3) ?
C20 C15 S2 . . 118.0(2) ?
C16 C15 S2 . . 121.5(3) ?
C15 C16 C17 . . 115.6(4) ?
C15 C16 C27 . . 123.8(4) ?
C17 C16 C27 . . 120.6(4) ?
C18 C17 C16 . . 123.8(4) ?
C18 C17 H17 . . 118.1 ?
C16 C17 H17 . . 118.1 ?
C19 C18 C17 . . 118.4(4) ?
C19 C18 C28 . . 121.1(6) ?
C17 C18 C28 . . 120.5(5) ?
C18 C19 C20 . . 120.9(5) ?
C18 C19 H19 . . 119.6 ?
C20 C19 H19 . . 119.6 ?
C19 C20 C15 . . 120.8(4) ?
C19 C20 H20 . . 119.6 ?
C15 C20 H20 . . 119.6 ?
C26 C21 C22 . . 120.0(3) ?
C26 C21 N2 . . 118.9(2) ?
C22 C21 N2 . . 121.0(3) ?
C23 C22 C21 . . 118.8(3) ?
C23 C22 H22 . . 120.6 ?
C21 C22 H22 . . 120.6 ?
C24 C23 C22 . . 121.3(3) ?
C24 C23 H23 . . 119.3 ?
C22 C23 H23 . . 119.3 ?
C23 C24 C25 . . 119.4(3) ?
C23 C24 H24 . . 120.3 ?
C25 C24 H24 . . 120.3 ?
C26 C25 C24 . . 120.1(4) ?
C26 C25 H25 . . 120.0 ?
C24 C25 H25 . . 120.0 ?
C21 C26 C25 . . 120.4(3) ?
C21 C26 H26 . . 119.8 ?
C25 C26 H26 . . 119.8 ?
C16 C27 H27A . . 109.5 ?
C16 C27 H27B . . 109.5 ?
H27A C27 H27B . . 109.5 ?
C16 C27 H27C . . 109.5 ?
H27A C27 H27C . . 109.5 ?
H27B C27 H27C . . 109.5 ?
C18 C28 H28A . . 109.5 ?
C18 C28 H28B . . 109.5 ?
H28A C28 H28B . . 109.5 ?
C18 C28 H28C . . 109.5 ?
H28A C28 H28C . . 109.5 ?
H28B C28 H28C . . 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 . 1.4278(19) ?
S1 O1 . 1.433(2) ?
S1 N1 . 1.632(2) ?
S1 C1 . 1.760(3) ?
N1 C7 . 1.426(3) ?
N1 H1N . 0.8600 ?
C1 C6 . 1.379(4) ?
C1 C2 . 1.404(4) ?
C2 C3 . 1.373(6) ?
C2 C13 . 1.517(5) ?
C3 C4 . 1.384(6) ?
C3 H3 . 0.9300 ?
C4 C5 . 1.380(6) ?
C4 C14 . 1.502(6) ?
C5 C6 . 1.373(5) ?
C5 H5 . 0.9300 ?
C6 H6 . 0.9300 ?
C7 C12 . 1.374(4) ?
C7 C8 . 1.377(4) ?
C8 C9 . 1.390(4) ?
C8 H8 . 0.9300 ?
C9 C10 . 1.377(6) ?
C9 H9 . 0.9300 ?
C10 C11 . 1.347(6) ?
C10 H10 . 0.9300 ?
C11 C12 . 1.382(4) ?
C11 H11 . 0.9300 ?
C12 H12 . 0.9300 ?
C13 H13A . 0.9600 ?
C13 H13B . 0.9600 ?
C13 H13C . 0.9600 ?
C14 H14A . 0.9600 ?
C14 H14B . 0.9600 ?
C14 H14C . 0.9600 ?
S2 O3 . 1.429(2) ?
S2 O4 . 1.435(2) ?
S2 N2 . 1.619(2) ?
S2 C15 . 1.758(3) ?
N2 C21 . 1.421(3) ?
N2 H2N . 0.8600 ?
C15 C20 . 1.386(4) ?
C15 C16 . 1.391(4) ?
C16 C17 . 1.421(6) ?
C16 C27 . 1.501(6) ?
C17 C18 . 1.366(8) ?
C17 H17 . 0.9300 ?
C18 C19 . 1.354(7) ?
C18 C28 . 1.520(6) ?
C19 C20 . 1.379(5) ?
C19 H19 . 0.9300 ?
C20 H20 . 0.9300 ?
C21 C26 . 1.372(4) ?
C21 C22 . 1.390(4) ?
C22 C23 . 1.382(4) ?
C22 H22 . 0.9300 ?
C23 C24 . 1.367(6) ?
C23 H23 . 0.9300 ?
C24 C25 . 1.381(6) ?
C24 H24 . 0.9300 ?
C25 C26 . 1.375(4) ?
C25 H25 . 0.9300 ?
C26 H26 . 0.9300 ?
C27 H27A . 0.9600 ?
C27 H27B . 0.9600 ?
C27 H27C . 0.9600 ?
C28 H28A . 0.9600 ?
C28 H28B . 0.9600 ?
C28 H28C . 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 O3 2_664 0.86 2.41 3.164(3) 146.5
N2 H2N O1 4_565 0.86 2.22 3.056(3) 164.1
C11 H11 O2 1_565 0.93 2.50 3.227(4) 135.1
C23 H23 O4 1_565 0.93 2.50 3.316(4) 146.9
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 . . . . -164.3(2) ?
O1 S1 N1 C7 . . . . 69.3(3) ?
C1 S1 N1 C7 . . . . -46.1(3) ?
O2 S1 C1 C6 . . . . -133.9(2) ?
O1 S1 C1 C6 . . . . -4.5(3) ?
N1 S1 C1 C6 . . . . 112.1(2) ?
O2 S1 C1 C2 . . . . 47.0(3) ?
O1 S1 C1 C2 . . . . 176.5(2) ?
N1 S1 C1 C2 . . . . -67.0(3) ?
C6 C1 C2 C3 . . . . 1.0(4) ?
S1 C1 C2 C3 . . . . -180.0(3) ?
C6 C1 C2 C13 . . . . 179.5(3) ?
S1 C1 C2 C13 . . . . -1.4(4) ?
C1 C2 C3 C4 . . . . -1.0(5) ?
C13 C2 C3 C4 . . . . -179.6(4) ?
C2 C3 C4 C5 . . . . 0.8(6) ?
C2 C3 C4 C14 . . . . -178.8(4) ?
C3 C4 C5 C6 . . . . -0.6(5) ?
C14 C4 C5 C6 . . . . 179.0(4) ?
C4 C5 C6 C1 . . . . 0.6(5) ?
C2 C1 C6 C5 . . . . -0.8(5) ?
S1 C1 C6 C5 . . . . -179.9(3) ?
S1 N1 C7 C12 . . . . -45.2(4) ?
S1 N1 C7 C8 . . . . 135.7(2) ?
C12 C7 C8 C9 . . . . -2.4(5) ?
N1 C7 C8 C9 . . . . 176.7(3) ?
C7 C8 C9 C10 . . . . 2.2(5) ?
C8 C9 C10 C11 . . . . -0.5(6) ?
C9 C10 C11 C12 . . . . -1.0(6) ?
C8 C7 C12 C11 . . . . 1.0(5) ?
N1 C7 C12 C11 . . . . -178.1(3) ?
C10 C11 C12 C7 . . . . 0.8(6) ?
O3 S2 N2 C21 . . . . -67.5(3) ?
O4 S2 N2 C21 . . . . 165.3(2) ?
C15 S2 N2 C21 . . . . 47.7(3) ?
O3 S2 C15 C20 . . . . 5.2(3) ?
O4 S2 C15 C20 . . . . 134.7(2) ?
N2 S2 C15 C20 . . . . -111.9(2) ?
O3 S2 C15 C16 . . . . -175.1(2) ?
O4 S2 C15 C16 . . . . -45.6(3) ?
N2 S2 C15 C16 . . . . 67.8(3) ?
C20 C15 C16 C17 . . . . -0.5(4) ?
S2 C15 C16 C17 . . . . 179.8(2) ?
C20 C15 C16 C27 . . . . -180.0(3) ?
S2 C15 C16 C27 . . . . 0.4(5) ?
C15 C16 C17 C18 . . . . 0.4(6) ?
C27 C16 C17 C18 . . . . 179.9(4) ?
C16 C17 C18 C19 . . . . 0.1(6) ?
C16 C17 C18 C28 . . . . 178.7(4) ?
C17 C18 C19 C20 . . . . -0.6(6) ?
C28 C18 C19 C20 . . . . -179.2(4) ?
C18 C19 C20 C15 . . . . 0.5(6) ?
C16 C15 C20 C19 . . . . 0.1(5) ?
S2 C15 C20 C19 . . . . 179.8(3) ?
S2 N2 C21 C26 . . . . -142.9(2) ?
S2 N2 C21 C22 . . . . 39.2(4) ?
C26 C21 C22 C23 . . . . 0.5(4) ?
N2 C21 C22 C23 . . . . 178.4(3) ?
C21 C22 C23 C24 . . . . -1.5(6) ?
C22 C23 C24 C25 . . . . 1.0(6) ?
C23 C24 C25 C26 . . . . 0.4(6) ?
C22 C21 C26 C25 . . . . 0.9(4) ?
N2 C21 C26 C25 . . . . -177.0(3) ?
C24 C25 C26 C21 . . . . -1.3(5) ?
