#------------------------------------------------------------------------------
#$Date: 2016-02-20 22:30:07 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176789 $
#$URL: svn://www.crystallography.net/cod/cif/2/22/86/2228648.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_2228648
loop_
_publ_author_name
'Nirmala, P. G.'
'Foro, Sabine'
'Gowda, B. Thimme'
_publ_section_title
;
 2,4-Dimethyl-N-(4-methylphenyl)benzenesulfonamide
;
_journal_coeditor_code           BQ2257
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o6
_journal_paper_doi               10.1107/S1600536810049627
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C15 H17 N O2 S'
_chemical_formula_moiety         'C15 H17 N O2 S'
_chemical_formula_sum            'C15 H17 N O2 S'
_chemical_formula_weight         275.36
_chemical_name_systematic
;
2,4-Dimethyl-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                 97.927(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   10.6230(10)
_cell_length_b                   10.7700(10)
_cell_length_c                   25.513(2)
_cell_measurement_reflns_used    2957
_cell_measurement_temperature    299(2)
_cell_measurement_theta_max      27.86
_cell_measurement_theta_min      2.70
_cell_volume                     2891.0(4)
_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 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type
;
Oxford Diffraction Xcalibur diffractometer
with a Sapphire CCD detector
;
_diffrn_measurement_method
;
Rotation method data acquisition using omega and phi
;
_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  0.0174
_diffrn_reflns_av_sigmaI/netI    0.0233
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            10876
_diffrn_reflns_theta_full        25.35
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_min         3.07
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    0.221
_exptl_absorpt_correction_T_max  0.9571
_exptl_absorpt_correction_T_min  0.9167
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis RED; Oxford Diffraction, 2009)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.265
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1168
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.197
_refine_diff_density_min         -0.227
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     355
_refine_ls_number_reflns         5282
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.0638
_refine_ls_R_factor_gt           0.0412
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0588P)²+0.5667P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1072
_refine_ls_wR_factor_ref         0.1162
_reflns_number_gt                3743
_reflns_number_total             5282
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            bq2257.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2228648
_cod_database_fobs_code          2228648
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
S S1 0.16582(5) 0.91378(5) 0.253220(19) 0.04951(16) Uani d . 1 . .
O O1 0.16198(14) 1.03883(14) 0.23457(6) 0.0619(4) Uani d . 1 . .
O O2 0.09258(13) 0.88329(15) 0.29500(5) 0.0625(4) Uani d . 1 . .
N N1 0.31153(16) 0.87937(18) 0.27751(6) 0.0543(5) Uani d D 1 . .
H H1N 0.311(2) 0.8300(18) 0.3034(7) 0.065 Uiso d D 1 . .
C C1 0.12183(16) 0.81649(19) 0.19825(7) 0.0437(5) Uani d . 1 . .
C C2 0.12013(18) 0.6871(2) 0.20238(8) 0.0520(5) Uani d . 1 . .
C C3 0.0833(2) 0.6212(2) 0.15577(9) 0.0616(6) Uani d . 1 . .
H H3 0.0810 0.5350 0.1576 0.074 Uiso calc R 1 . .
C C4 0.0500(2) 0.6771(2) 0.10694(9) 0.0615(6) Uani d . 1 . .
C C5 0.0507(2) 0.8053(3) 0.10508(8) 0.0639(6) Uani d . 1 . .
H H5 0.0264 0.8452 0.0729 0.077 Uiso calc R 1 . .
C C6 0.08644(19) 0.8752(2) 0.14974(8) 0.0538(5) Uani d . 1 . .
H H6 0.0870 0.9614 0.1476 0.065 Uiso calc R 1 . .
C C7 0.41385(18) 0.8671(2) 0.24720(7) 0.0472(5) Uani d . 1 . .
C C8 0.5031(2) 0.7771(2) 0.26186(9) 0.0666(6) Uani d . 1 . .
H H8 0.4941 0.7249 0.2901 0.080 Uiso calc R 1 . .
C C9 0.6063(2) 0.7634(3) 0.23492(11) 0.0761(7) Uani d . 1 . .
H H9 0.6663 0.7025 0.2458 0.091 Uiso calc R 1 . .
C C10 0.6230(2) 0.8373(2) 0.19238(9) 0.0612(6) Uani d . 1 . .
C C11 0.5324(2) 0.9270(2) 0.17813(9) 0.0611(6) Uani d . 1 . .
H H11 0.5413 0.9788 0.1497 0.073 Uiso calc R 1 . .
C C12 0.4286(2) 0.9428(2) 0.20474(9) 0.0582(6) Uani d . 1 . .
H H12 0.3689 1.0041 0.1941 0.070 Uiso calc R 1 . .
C C13 0.1564(3) 0.6158(2) 0.25302(10) 0.0769(7) Uani d . 1 . .
H H13A 0.1038 0.6417 0.2787 0.092 Uiso calc R 1 . .
H H13B 0.2439 0.6316 0.2663 0.092 Uiso calc R 1 . .
H H13C 0.1446 0.5286 0.2463 0.092 Uiso calc R 1 . .
C C14 0.0177(3) 0.5997(3) 0.05741(10) 0.0884(9) Uani d . 1 . .
H H14A 0.0130 0.5138 0.0669 0.106 Uiso calc R 1 . .
H H14B 0.0824 0.6104 0.0350 0.106 Uiso calc R 1 . .
H H14C -0.0627 0.6258 0.0389 0.106 Uiso calc R 1 . .
C C15 0.7355(3) 0.8194(3) 0.16271(12) 0.0923(9) Uani d . 1 . .
H H15A 0.7062 0.7916 0.1274 0.111 Uiso calc R 1 . .
H H15B 0.7919 0.7585 0.1806 0.111 Uiso calc R 1 . .
H H15C 0.7798 0.8968 0.1613 0.111 Uiso calc R 1 . .
S S2 0.75114(5) 0.19437(7) 0.08416(2) 0.0658(2) Uani d U 1 . .
O O3 0.67144(15) 0.23202(19) 0.12238(6) 0.0836(6) Uani d . 1 . .
O O4 0.75504(17) 0.06565(18) 0.07007(6) 0.0795(5) Uani d U 1 . .
N N2 0.89188(18) 0.2396(2) 0.10928(7) 0.0728(6) Uani d D 1 . .
H H2N 0.892(2) 0.284(2) 0.1371(7) 0.087 Uiso d D 1 . .
C C16 0.70689(18) 0.2795(2) 0.02500(8) 0.0569(6) Uani d . 1 . .
C C17 0.6886(2) 0.4078(3) 0.02402(10) 0.0677(7) Uani d . 1 . .
C C18 0.6524(2) 0.4629(3) -0.02539(12) 0.0800(8) Uani d . 1 . .
H H18 0.6401 0.5484 -0.0268 0.096 Uiso calc R 1 . .
C C19 0.6339(2) 0.3966(3) -0.07224(11) 0.0761(7) Uani d . 1 . .
C C20 0.6518(2) 0.2702(3) -0.06978(9) 0.0737(7) Uani d . 1 . .
H H20 0.6392 0.2236 -0.1007 0.088 Uiso calc R 1 . .
C C21 0.6883(2) 0.2111(3) -0.02178(8) 0.0647(6) Uani d . 1 . .
H H21 0.7003 0.1256 -0.0208 0.078 Uiso calc R 1 . .
C C22 1.00993(19) 0.2099(2) 0.09259(8) 0.0547(5) Uani d . 1 . .
C C23 1.0219(2) 0.1542(3) 0.04490(8) 0.0709(7) Uani d . 1 . .
H H23 0.9497 0.1309 0.0222 0.085 Uiso calc R 1 . .
C C24 1.1411(2) 0.1330(3) 0.03075(9) 0.0716(7) Uani d . 1 . .
H H24 1.1473 0.0951 -0.0016 0.086 Uiso calc R 1 . .
C C25 1.2500(2) 0.1658(2) 0.06267(11) 0.0655(6) Uani d . 1 . .
C C26 1.2360(2) 0.2188(2) 0.11096(11) 0.0740(7) Uani d . 1 . .
H H26 1.3085 0.2403 0.1339 0.089 Uiso calc R 1 . .
C C27 1.1183(2) 0.2407(2) 0.12624(9) 0.0626(6) Uani d . 1 . .
H H27 1.1121 0.2761 0.1590 0.075 Uiso calc R 1 . .
C C28 0.5989(3) 0.4606(4) -0.12494(13) 0.1115(11) Uani d . 1 . .
H H28A 0.6747 0.4790 -0.1400 0.134 Uiso calc R 1 . .
H H28B 0.5545 0.5363 -0.1199 0.134 Uiso calc R 1 . .
H H28C 0.5452 0.4071 -0.1484 0.134 Uiso calc R 1 . .
C C29 0.7054(3) 0.4885(3) 0.07303(12) 0.0962(9) Uani d . 1 . .
H H29A 0.7878 0.4738 0.0927 0.115 Uiso calc R 1 . .
H H29B 0.6410 0.4686 0.0946 0.115 Uiso calc R 1 . .
H H29C 0.6982 0.5743 0.0629 0.115 Uiso calc R 1 . .
C C30 1.3795(2) 0.1458(3) 0.04557(14) 0.0971(10) Uani d . 1 . .
H H30A 1.3696 0.1275 0.0084 0.117 Uiso calc R 1 . .
H H30B 1.4212 0.0776 0.0650 0.117 Uiso calc R 1 . .
H H30C 1.4297 0.2196 0.0525 0.117 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'
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
O1 S1 O2 . . 117.90(9) ?
O1 S1 N1 . . 108.88(10) ?
O2 S1 N1 . . 104.38(9) ?
O1 S1 C1 . . 107.68(9) ?
O2 S1 C1 . . 110.01(9) ?
N1 S1 C1 . . 107.55(9) ?
C7 N1 S1 . . 124.81(13) ?
C7 N1 H1N . . 116.7(16) ?
S1 N1 H1N . . 109.5(15) ?
C6 C1 C2 . . 120.94(19) ?
C6 C1 S1 . . 116.52(16) ?
C2 C1 S1 . . 122.53(15) ?
C3 C2 C1 . . 116.63(19) ?
C3 C2 C13 . . 118.7(2) ?
C1 C2 C13 . . 124.6(2) ?
C4 C3 C2 . . 123.6(2) ?
C4 C3 H3 . . 118.2 ?
C2 C3 H3 . . 118.2 ?
C5 C4 C3 . . 117.6(2) ?
C5 C4 C14 . . 121.6(2) ?
C3 C4 C14 . . 120.8(2) ?
C6 C5 C4 . . 121.4(2) ?
C6 C5 H5 . . 119.3 ?
C4 C5 H5 . . 119.3 ?
C5 C6 C1 . . 119.8(2) ?
C5 C6 H6 . . 120.1 ?
C1 C6 H6 . . 120.1 ?
C8 C7 C12 . . 118.81(19) ?
C8 C7 N1 . . 117.91(18) ?
C12 C7 N1 . . 123.26(19) ?
C7 C8 C9 . . 120.4(2) ?
C7 C8 H8 . . 119.8 ?
C9 C8 H8 . . 119.8 ?
C10 C9 C8 . . 121.9(2) ?
C10 C9 H9 . . 119.0 ?
C8 C9 H9 . . 119.0 ?
C11 C10 C9 . . 116.9(2) ?
C11 C10 C15 . . 121.9(2) ?
C9 C10 C15 . . 121.1(2) ?
C10 C11 C12 . . 122.2(2) ?
C10 C11 H11 . . 118.9 ?
C12 C11 H11 . . 118.9 ?
C7 C12 C11 . . 119.8(2) ?
C7 C12 H12 . . 120.1 ?
C11 C12 H12 . . 120.1 ?
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 ?
C10 C15 H15A . . 109.5 ?
C10 C15 H15B . . 109.5 ?
H15A C15 H15B . . 109.5 ?
C10 C15 H15C . . 109.5 ?
H15A C15 H15C . . 109.5 ?
H15B C15 H15C . . 109.5 ?
O4 S2 O3 . . 118.92(11) ?
O4 S2 N2 . . 109.47(12) ?
O3 S2 N2 . . 104.20(10) ?
O4 S2 C16 . . 107.45(11) ?
O3 S2 C16 . . 108.68(11) ?
N2 S2 C16 . . 107.65(10) ?
C22 N2 S2 . . 128.39(16) ?
C22 N2 H2N . . 118.2(18) ?
S2 N2 H2N . . 113.3(18) ?
C21 C16 C17 . . 120.3(2) ?
C21 C16 S2 . . 116.5(2) ?
C17 C16 S2 . . 123.18(18) ?
C16 C17 C18 . . 117.1(2) ?
C16 C17 C29 . . 123.6(3) ?
C18 C17 C29 . . 119.2(3) ?
C19 C18 C17 . . 123.3(3) ?
C19 C18 H18 . . 118.4 ?
C17 C18 H18 . . 118.4 ?
C20 C19 C18 . . 118.0(3) ?
C20 C19 C28 . . 120.5(3) ?
C18 C19 C28 . . 121.4(3) ?
C19 C20 C21 . . 121.0(2) ?
C19 C20 H20 . . 119.5 ?
C21 C20 H20 . . 119.5 ?
C20 C21 C16 . . 120.2(3) ?
C20 C21 H21 . . 119.9 ?
C16 C21 H21 . . 119.9 ?
C27 C22 C23 . . 118.9(2) ?
C27 C22 N2 . . 117.2(2) ?
C23 C22 N2 . . 123.90(19) ?
C22 C23 C24 . . 120.1(2) ?
C22 C23 H23 . . 119.9 ?
C24 C23 H23 . . 119.9 ?
C25 C24 C23 . . 122.2(2) ?
C25 C24 H24 . . 118.9 ?
C23 C24 H24 . . 118.9 ?
C24 C25 C26 . . 116.8(2) ?
C24 C25 C30 . . 121.3(2) ?
C26 C25 C30 . . 121.9(2) ?
C27 C26 C25 . . 122.3(2) ?
C27 C26 H26 . . 118.9 ?
C25 C26 H26 . . 118.9 ?
C22 C27 C26 . . 119.6(2) ?
C22 C27 H27 . . 120.2 ?
C26 C27 H27 . . 120.2 ?
C19 C28 H28A . . 109.5 ?
C19 C28 H28B . . 109.5 ?
H28A C28 H28B . . 109.5 ?
C19 C28 H28C . . 109.5 ?
H28A C28 H28C . . 109.5 ?
H28B C28 H28C . . 109.5 ?
C17 C29 H29A . . 109.5 ?
C17 C29 H29B . . 109.5 ?
H29A C29 H29B . . 109.5 ?
C17 C29 H29C . . 109.5 ?
H29A C29 H29C . . 109.5 ?
H29B C29 H29C . . 109.5 ?
C25 C30 H30A . . 109.5 ?
C25 C30 H30B . . 109.5 ?
H30A C30 H30B . . 109.5 ?
C25 C30 H30C . . 109.5 ?
H30A C30 H30C . . 109.5 ?
H30B C30 H30C . . 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 O1 . 1.4271(15) ?
S1 O2 . 1.4415(14) ?
S1 N1 . 1.6287(17) ?
S1 C1 . 1.761(2) ?
N1 C7 . 1.424(2) ?
N1 H1N . 0.849(9) ?
C1 C6 . 1.394(3) ?
C1 C2 . 1.398(3) ?
C2 C3 . 1.394(3) ?
C2 C13 . 1.507(3) ?
C3 C4 . 1.384(3) ?
C3 H3 . 0.9300 ?
C4 C5 . 1.382(3) ?
C4 C14 . 1.513(3) ?
C5 C6 . 1.374(3) ?
C5 H5 . 0.9300 ?
C6 H6 . 0.9300 ?
C7 C8 . 1.372(3) ?
C7 C12 . 1.382(3) ?
C8 C9 . 1.379(3) ?
C8 H8 . 0.9300 ?
C9 C10 . 1.377(3) ?
C9 H9 . 0.9300 ?
C10 C11 . 1.377(3) ?
C10 C15 . 1.513(3) ?
C11 C12 . 1.383(3) ?
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 ?
C15 H15A . 0.9600 ?
C15 H15B . 0.9600 ?
C15 H15C . 0.9600 ?
S2 O4 . 1.434(2) ?
S2 O3 . 1.4352(16) ?
S2 N2 . 1.6184(19) ?
S2 C16 . 1.773(2) ?
N2 C22 . 1.416(3) ?
N2 H2N . 0.852(10) ?
C16 C21 . 1.393(3) ?
C16 C17 . 1.395(3) ?
C17 C18 . 1.398(4) ?
C17 C29 . 1.513(3) ?
C18 C19 . 1.383(4) ?
C18 H18 . 0.9300 ?
C19 C20 . 1.375(4) ?
C19 C28 . 1.511(4) ?
C20 C21 . 1.387(3) ?
C20 H20 . 0.9300 ?
C21 H21 . 0.9300 ?
C22 C27 . 1.378(3) ?
C22 C23 . 1.378(3) ?
C23 C24 . 1.382(3) ?
C23 H23 . 0.9300 ?
C24 C25 . 1.366(3) ?
C24 H24 . 0.9300 ?
C25 C26 . 1.384(4) ?
C25 C30 . 1.514(3) ?
C26 C27 . 1.381(3) ?
C26 H26 . 0.9300 ?
C27 H27 . 0.9300 ?
C28 H28A . 0.9600 ?
C28 H28B . 0.9600 ?
C28 H28C . 0.9600 ?
C29 H29A . 0.9600 ?
C29 H29B . 0.9600 ?
C29 H29C . 0.9600 ?
C30 H30A . 0.9600 ?
C30 H30B . 0.9600 ?
C30 H30C . 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_655 0.849(9) 2.153(11) 2.991(2) 169(2)
N2 H2N O2 2_645 0.852(10) 2.026(10) 2.877(2) 175(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
O1 S1 N1 C7 . . . . -68.1(2) ?
O2 S1 N1 C7 . . . . 165.14(18) ?
C1 S1 N1 C7 . . . . 48.3(2) ?
O1 S1 C1 C6 . . . . -3.23(17) ?
O2 S1 C1 C6 . . . . 126.48(15) ?
N1 S1 C1 C6 . . . . -120.42(15) ?
O1 S1 C1 C2 . . . . 177.66(15) ?
O2 S1 C1 C2 . . . . -52.64(18) ?
N1 S1 C1 C2 . . . . 60.47(18) ?
C6 C1 C2 C3 . . . . 0.9(3) ?
S1 C1 C2 C3 . . . . 179.96(14) ?
C6 C1 C2 C13 . . . . -179.9(2) ?
S1 C1 C2 C13 . . . . -0.8(3) ?
C1 C2 C3 C4 . . . . 0.3(3) ?
C13 C2 C3 C4 . . . . -179.0(2) ?
C2 C3 C4 C5 . . . . -1.7(3) ?
C2 C3 C4 C14 . . . . 176.7(2) ?
C3 C4 C5 C6 . . . . 1.8(3) ?
C14 C4 C5 C6 . . . . -176.6(2) ?
C4 C5 C6 C1 . . . . -0.6(3) ?
C2 C1 C6 C5 . . . . -0.8(3) ?
S1 C1 C6 C5 . . . . -179.88(16) ?
S1 N1 C7 C8 . . . . -143.38(19) ?
S1 N1 C7 C12 . . . . 38.0(3) ?
C12 C7 C8 C9 . . . . 0.6(3) ?
N1 C7 C8 C9 . . . . -178.1(2) ?
C7 C8 C9 C10 . . . . -0.9(4) ?
C8 C9 C10 C11 . . . . 0.7(4) ?
C8 C9 C10 C15 . . . . -178.9(3) ?
C9 C10 C11 C12 . . . . -0.4(4) ?
C15 C10 C11 C12 . . . . 179.2(2) ?
C8 C7 C12 C11 . . . . -0.3(3) ?
N1 C7 C12 C11 . . . . 178.3(2) ?
C10 C11 C12 C7 . . . . 0.2(3) ?
O4 S2 N2 C22 . . . . 40.9(2) ?
O3 S2 N2 C22 . . . . 169.1(2) ?
C16 S2 N2 C22 . . . . -75.6(2) ?
O4 S2 C16 C21 . . . . -1.54(19) ?
O3 S2 C16 C21 . . . . -131.43(17) ?
N2 S2 C16 C21 . . . . 116.28(17) ?
O4 S2 C16 C17 . . . . 177.29(17) ?
O3 S2 C16 C17 . . . . 47.4(2) ?
N2 S2 C16 C17 . . . . -64.9(2) ?
C21 C16 C17 C18 . . . . -0.5(3) ?
S2 C16 C17 C18 . . . . -179.28(16) ?
C21 C16 C17 C29 . . . . 179.3(2) ?
S2 C16 C17 C29 . . . . 0.5(3) ?
C16 C17 C18 C19 . . . . 0.3(4) ?
C29 C17 C18 C19 . . . . -179.5(2) ?
C17 C18 C19 C20 . . . . 0.2(4) ?
C17 C18 C19 C28 . . . . -178.0(2) ?
C18 C19 C20 C21 . . . . -0.5(4) ?
C28 C19 C20 C21 . . . . 177.7(2) ?
C19 C20 C21 C16 . . . . 0.3(3) ?
C17 C16 C21 C20 . . . . 0.2(3) ?
S2 C16 C21 C20 . . . . 179.10(17) ?
S2 N2 C22 C27 . . . . -168.06(19) ?
S2 N2 C22 C23 . . . . 12.9(4) ?
C27 C22 C23 C24 . . . . -1.7(4) ?
N2 C22 C23 C24 . . . . 177.3(2) ?
C22 C23 C24 C25 . . . . -0.1(4) ?
C23 C24 C25 C26 . . . . 1.7(4) ?
C23 C24 C25 C30 . . . . -177.8(3) ?
C24 C25 C26 C27 . . . . -1.5(4) ?
C30 C25 C26 C27 . . . . 178.0(2) ?
C23 C22 C27 C26 . . . . 1.9(4) ?
N2 C22 C27 C26 . . . . -177.2(2) ?
C25 C26 C27 C22 . . . . -0.3(4) ?
