#------------------------------------------------------------------------------
#$Date: 2016-02-20 22:30:07 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176789 $
#$URL: svn://www.crystallography.net/cod/cif/2/22/54/2225440.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_2225440
loop_
_publ_author_name
'Gowda, B. Thimme'
'Foro, Sabine'
'Suchetan, P. A.'
'Fuess, Hartmut'
_publ_section_title
;
 2-Methyl-N-(4-methylbenzoyl)benzenesulfonamide
;
_journal_coeditor_code           BQ2199
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o747
_journal_paper_doi               10.1107/S1600536810007440
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'C15 H15 N O3 S'
_chemical_formula_moiety         'C15 H15 N O3 S'
_chemical_formula_sum            'C15 H15 N O3 S'
_chemical_formula_weight         289.34
_chemical_name_systematic
;
2-Methyl-N-(4-methylbenzoyl)benzenesulfonamide
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                118.846(8)
_cell_angle_beta                 95.965(6)
_cell_angle_gamma                90.136(6)
_cell_formula_units_Z            4
_cell_length_a                   10.9085(8)
_cell_length_b                   12.1392(9)
_cell_length_c                   12.3140(9)
_cell_measurement_reflns_used    5092
_cell_measurement_temperature    299(2)
_cell_measurement_theta_max      27.92
_cell_measurement_theta_min      2.51
_cell_volume                     1418.0(2)
_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 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type
;
Oxford Diffraction Xcalibur diffractometer
with a Sapphire CCD Detector
;
_diffrn_measurement_method
;
Rotation method data acquisition using omega and phi 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  0.0127
_diffrn_reflns_av_sigmaI/netI    0.0161
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            9669
_diffrn_reflns_theta_full        25.35
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_min         2.51
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    0.234
_exptl_absorpt_correction_T_max  0.9724
_exptl_absorpt_correction_T_min  0.8958
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis RED; Oxford Diffraction, 2009)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.355
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             608
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.44
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.316
_refine_diff_density_min         -0.338
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     371
_refine_ls_number_reflns         5139
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.0469
_refine_ls_R_factor_gt           0.0373
_refine_ls_shift/su_max          0.020
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0505P)²+0.5865P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0981
_refine_ls_wR_factor_ref         0.1047
_reflns_number_gt                4302
_reflns_number_total             5139
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            bq2199.cif
_cod_data_source_block           I
_cod_original_cell_volume        1417.98(18)
_cod_database_code               2225440
_cod_database_fobs_code          2225440
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -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 0.26147(4) 0.15226(4) 0.32500(4) 0.03838(13) Uani d . 1 . .
O O1 0.18593(13) 0.11786(14) 0.39241(14) 0.0545(4) Uani d . 1 . .
O O2 0.29413(13) 0.05502(12) 0.20811(12) 0.0494(4) Uani d . 1 . .
O O3 0.19313(14) 0.40481(14) 0.48858(12) 0.0534(4) Uani d . 1 . .
N N1 0.19457(15) 0.25319(14) 0.28899(14) 0.0391(4) Uani d D 1 . .
H H1N 0.1743(19) 0.2237(19) 0.2135(15) 0.047 Uiso d D 1 . .
C C1 0.39707(17) 0.23373(17) 0.42492(17) 0.0390(4) Uani d . 1 . .
C C2 0.49086(19) 0.2806(2) 0.38683(19) 0.0498(5) Uani d . 1 . .
C C3 0.5950(2) 0.3360(2) 0.4727(2) 0.0669(7) Uani d . 1 . .
H H3 0.6600 0.3679 0.4507 0.080 Uiso calc R 1 . .
C C4 0.6055(2) 0.3455(3) 0.5890(2) 0.0717(7) Uani d . 1 . .
H H4 0.6770 0.3829 0.6439 0.086 Uiso calc R 1 . .
C C5 0.5115(2) 0.3006(2) 0.6245(2) 0.0653(6) Uani d . 1 . .
H H5 0.5187 0.3074 0.7035 0.078 Uiso calc R 1 . .
C C6 0.4062(2) 0.2453(2) 0.54305(18) 0.0487(5) Uani d . 1 . .
H H6 0.3412 0.2157 0.5671 0.058 Uiso calc R 1 . .
C C7 0.16838(17) 0.37305(17) 0.37906(16) 0.0381(4) Uani d . 1 . .
C C8 0.11559(17) 0.45739(16) 0.33317(16) 0.0374(4) Uani d . 1 . .
C C9 0.07548(18) 0.57174(18) 0.42108(19) 0.0453(5) Uani d . 1 . .
H H9 0.0799 0.5910 0.5043 0.054 Uiso calc R 1 . .
C C10 0.0294(2) 0.65630(18) 0.3854(2) 0.0524(5) Uani d . 1 . .
H H10 0.0013 0.7314 0.4448 0.063 Uiso calc R 1 . .
C C11 0.0240(2) 0.63239(19) 0.2635(2) 0.0528(5) Uani d . 1 . .
C C12 0.0645(2) 0.5187(2) 0.1765(2) 0.0560(6) Uani d . 1 . .
H H12 0.0623 0.5010 0.0939 0.067 Uiso calc R 1 . .
C C13 0.1078(2) 0.43154(18) 0.20990(18) 0.0468(5) Uani d . 1 . .
H H13 0.1321 0.3548 0.1494 0.056 Uiso calc R 1 . .
C C14 0.4853(3) 0.2737(3) 0.2615(2) 0.0750(8) Uani d . 1 . .
H H14A 0.4184 0.3208 0.2521 0.090 Uiso calc R 1 . .
H H14B 0.4724 0.1874 0.1971 0.090 Uiso calc R 1 . .
H H14C 0.5616 0.3086 0.2552 0.090 Uiso calc R 1 . .
C C15 -0.0234(3) 0.7268(2) 0.2253(3) 0.0799(8) Uani d . 1 . .
H H15A 0.0410 0.7900 0.2455 0.096 Uiso calc R 1 . .
H H15B -0.0925 0.7657 0.2690 0.096 Uiso calc R 1 . .
H H15C -0.0489 0.6846 0.1369 0.096 Uiso calc R 1 . .
S S2 0.86754(5) -0.02893(4) 0.09718(4) 0.03994(14) Uani d . 1 . .
O O4 0.82660(15) -0.14503(12) -0.01285(12) 0.0534(4) Uani d . 1 . .
O O5 0.99533(14) -0.00545(16) 0.13898(14) 0.0603(4) Uani d . 1 . .
O O6 0.87360(17) 0.24170(13) 0.25506(13) 0.0618(4) Uani d . 1 . .
N N2 0.81576(16) 0.07925(14) 0.06276(14) 0.0394(4) Uani d D 1 . .
H H2N 0.7862(19) 0.0503(19) -0.0110(15) 0.047 Uiso d D 1 . .
C C16 0.78770(19) -0.01250(16) 0.22121(16) 0.0394(4) Uani d . 1 . .
C C17 0.6610(2) -0.04204(19) 0.2040(2) 0.0492(5) Uani d . 1 . .
C C18 0.6095(3) -0.0268(2) 0.3090(3) 0.0672(7) Uani d . 1 . .
H H18 0.5252 -0.0448 0.3021 0.081 Uiso calc R 1 . .
C C19 0.6791(3) 0.0136(2) 0.4219(2) 0.0740(8) Uani d . 1 . .
H H19 0.6416 0.0225 0.4899 0.089 Uiso calc R 1 . .
C C20 0.8024(3) 0.0410(2) 0.4359(2) 0.0670(7) Uani d . 1 . .
H H20 0.8491 0.0672 0.5128 0.080 Uiso calc R 1 . .
C C21 0.8582(2) 0.02962(18) 0.33558(18) 0.0504(5) Uani d . 1 . .
H H21 0.9422 0.0501 0.3448 0.060 Uiso calc R 1 . .
C C22 0.82979(18) 0.20707(17) 0.14844(17) 0.0410(4) Uani d . 1 . .
C C23 0.78477(18) 0.29425(17) 0.10290(17) 0.0398(4) Uani d . 1 . .
C C24 0.7648(2) 0.41595(19) 0.1922(2) 0.0531(5) Uani d . 1 . .
H H24 0.7803 0.4398 0.2766 0.064 Uiso calc R 1 . .
C C25 0.7219(2) 0.5015(2) 0.1563(2) 0.0610(6) Uani d . 1 . .
H H25 0.7076 0.5823 0.2173 0.073 Uiso calc R 1 . .
C C26 0.6995(2) 0.4704(2) 0.0320(2) 0.0567(6) Uani d . 1 . .
C C27 0.7227(2) 0.3500(2) -0.0563(2) 0.0609(6) Uani d . 1 . .
H H27 0.7106 0.3276 -0.1404 0.073 Uiso calc R 1 . .
C C28 0.7637(2) 0.26236(19) -0.02221(19) 0.0513(5) Uani d . 1 . .
H H28 0.7772 0.1814 -0.0834 0.062 Uiso calc R 1 . .
C C29 0.5796(2) -0.0874(3) 0.0826(2) 0.0685(7) Uani d . 1 . .
H H29A 0.5912 -0.0308 0.0502 0.082 Uiso calc R 1 . .
H H29B 0.4949 -0.0901 0.0962 0.082 Uiso calc R 1 . .
H H29C 0.6008 -0.1702 0.0238 0.082 Uiso calc R 1 . .
C C30 0.6541(3) 0.5661(3) -0.0056(3) 0.0815(8) Uani d . 1 . .
H H30A 0.5804 0.5998 0.0317 0.098 Uiso calc R 1 . .
H H30B 0.6365 0.5262 -0.0949 0.098 Uiso calc R 1 . .
H H30C 0.7166 0.6331 0.0225 0.098 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 . . 118.37(9) ?
O1 S1 N1 . . 110.91(9) ?
O2 S1 N1 . . 103.89(8) ?
O1 S1 C1 . . 108.05(9) ?
O2 S1 C1 . . 109.46(9) ?
N1 S1 C1 . . 105.41(8) ?
C7 N1 S1 . . 122.55(13) ?
C7 N1 H1N . . 124.3(15) ?
S1 N1 H1N . . 113.0(15) ?
C6 C1 C2 . . 121.80(18) ?
C6 C1 S1 . . 115.72(15) ?
C2 C1 S1 . . 122.45(15) ?
C3 C2 C1 . . 116.1(2) ?
C3 C2 C14 . . 119.5(2) ?
C1 C2 C14 . . 124.38(19) ?
C4 C3 C2 . . 122.3(2) ?
C4 C3 H3 . . 118.9 ?
C2 C3 H3 . . 118.9 ?
C5 C4 C3 . . 120.4(2) ?
C5 C4 H4 . . 119.8 ?
C3 C4 H4 . . 119.8 ?
C4 C5 C6 . . 119.6(2) ?
C4 C5 H5 . . 120.2 ?
C6 C5 H5 . . 120.2 ?
C5 C6 C1 . . 119.8(2) ?
C5 C6 H6 . . 120.1 ?
C1 C6 H6 . . 120.1 ?
O3 C7 N1 . . 119.72(17) ?
O3 C7 C8 . . 123.46(16) ?
N1 C7 C8 . . 116.76(15) ?
C13 C8 C9 . . 118.46(18) ?
C13 C8 C7 . . 124.17(16) ?
C9 C8 C7 . . 117.33(17) ?
C10 C9 C8 . . 120.27(19) ?
C10 C9 H9 . . 119.9 ?
C8 C9 H9 . . 119.9 ?
C9 C10 C11 . . 121.55(18) ?
C9 C10 H10 . . 119.2 ?
C11 C10 H10 . . 119.2 ?
C10 C11 C12 . . 117.92(19) ?
C10 C11 C15 . . 121.4(2) ?
C12 C11 C15 . . 120.6(2) ?
C13 C12 C11 . . 121.3(2) ?
C13 C12 H12 . . 119.3 ?
C11 C12 H12 . . 119.3 ?
C12 C13 C8 . . 120.41(18) ?
C12 C13 H13 . . 119.8 ?
C8 C13 H13 . . 119.8 ?
C2 C14 H14A . . 109.5 ?
C2 C14 H14B . . 109.5 ?
H14A C14 H14B . . 109.5 ?
C2 C14 H14C . . 109.5 ?
H14A C14 H14C . . 109.5 ?
H14B C14 H14C . . 109.5 ?
C11 C15 H15A . . 109.5 ?
C11 C15 H15B . . 109.5 ?
H15A C15 H15B . . 109.5 ?
C11 C15 H15C . . 109.5 ?
H15A C15 H15C . . 109.5 ?
H15B C15 H15C . . 109.5 ?
O5 S2 O4 . . 118.33(9) ?
O5 S2 N2 . . 110.40(9) ?
O4 S2 N2 . . 103.58(8) ?
O5 S2 C16 . . 108.84(9) ?
O4 S2 C16 . . 109.58(9) ?
N2 S2 C16 . . 105.28(8) ?
C22 N2 S2 . . 122.31(13) ?
C22 N2 H2N . . 124.1(15) ?
S2 N2 H2N . . 113.5(15) ?
C21 C16 C17 . . 122.16(19) ?
C21 C16 S2 . . 116.18(16) ?
C17 C16 S2 . . 121.65(15) ?
C18 C17 C16 . . 116.0(2) ?
C18 C17 C29 . . 119.4(2) ?
C16 C17 C29 . . 124.64(19) ?
C19 C18 C17 . . 122.0(3) ?
C19 C18 H18 . . 119.0 ?
C17 C18 H18 . . 119.0 ?
C20 C19 C18 . . 120.8(2) ?
C20 C19 H19 . . 119.6 ?
C18 C19 H19 . . 119.6 ?
C19 C20 C21 . . 119.8(2) ?
C19 C20 H20 . . 120.1 ?
C21 C20 H20 . . 120.1 ?
C20 C21 C16 . . 119.3(2) ?
C20 C21 H21 . . 120.4 ?
C16 C21 H21 . . 120.4 ?
O6 C22 N2 . . 119.92(17) ?
O6 C22 C23 . . 123.46(17) ?
N2 C22 C23 . . 116.58(16) ?
C24 C23 C28 . . 118.56(19) ?
C24 C23 C22 . . 117.17(17) ?
C28 C23 C22 . . 124.26(17) ?
C25 C24 C23 . . 120.2(2) ?
C25 C24 H24 . . 119.9 ?
C23 C24 H24 . . 119.9 ?
C24 C25 C26 . . 121.7(2) ?
C24 C25 H25 . . 119.1 ?
C26 C25 H25 . . 119.1 ?
C27 C26 C25 . . 117.7(2) ?
C27 C26 C30 . . 121.3(2) ?
C25 C26 C30 . . 121.0(2) ?
C28 C27 C26 . . 121.4(2) ?
C28 C27 H27 . . 119.3 ?
C26 C27 H27 . . 119.3 ?
C27 C28 C23 . . 120.39(19) ?
C27 C28 H28 . . 119.8 ?
C23 C28 H28 . . 119.8 ?
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 ?
C26 C30 H30A . . 109.5 ?
C26 C30 H30B . . 109.5 ?
H30A C30 H30B . . 109.5 ?
C26 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 . 1.4204(15) ?
S1 O2 . 1.4357(14) ?
S1 N1 . 1.6407(16) ?
S1 C1 . 1.7665(18) ?
O3 C7 . 1.209(2) ?
N1 C7 . 1.393(2) ?
N1 H1N . 0.823(15) ?
C1 C6 . 1.385(3) ?
C1 C2 . 1.394(3) ?
C2 C3 . 1.386(3) ?
C2 C14 . 1.500(3) ?
C3 C4 . 1.372(4) ?
C3 H3 . 0.9300 ?
C4 C5 . 1.364(4) ?
C4 H4 . 0.9300 ?
C5 C6 . 1.372(3) ?
C5 H5 . 0.9300 ?
C6 H6 . 0.9300 ?
C7 C8 . 1.481(3) ?
C8 C13 . 1.387(3) ?
C8 C9 . 1.393(2) ?
C9 C10 . 1.375(3) ?
C9 H9 . 0.9300 ?
C10 C11 . 1.379(3) ?
C10 H10 . 0.9300 ?
C11 C12 . 1.386(3) ?
C11 C15 . 1.508(3) ?
C12 C13 . 1.376(3) ?
C12 H12 . 0.9300 ?
C13 H13 . 0.9300 ?
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 O5 . 1.4131(16) ?
S2 O4 . 1.4318(14) ?
S2 N2 . 1.6474(16) ?
S2 C16 . 1.7648(18) ?
O6 C22 . 1.210(2) ?
N2 C22 . 1.389(2) ?
N2 H2N . 0.826(15) ?
C16 C21 . 1.384(3) ?
C16 C17 . 1.395(3) ?
C17 C18 . 1.395(3) ?
C17 C29 . 1.501(3) ?
C18 C19 . 1.368(4) ?
C18 H18 . 0.9300 ?
C19 C20 . 1.358(4) ?
C19 H19 . 0.9300 ?
C20 C21 . 1.381(3) ?
C20 H20 . 0.9300 ?
C21 H21 . 0.9300 ?
C22 C23 . 1.481(3) ?
C23 C24 . 1.387(3) ?
C23 C28 . 1.388(3) ?
C24 C25 . 1.376(3) ?
C24 H24 . 0.9300 ?
C25 C26 . 1.382(3) ?
C25 H25 . 0.9300 ?
C26 C27 . 1.381(3) ?
C26 C30 . 1.511(3) ?
C27 C28 . 1.379(3) ?
C27 H27 . 0.9300 ?
C28 H28 . 0.9300 ?
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 O4 2_655 0.823(15) 2.175(16) 2.978(2) 165(2)
N2 H2N O2 2_655 0.826(15) 2.203(16) 3.022(2) 171(2)
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 . . . . 63.65(17) ?
O2 S1 N1 C7 . . . . -168.15(15) ?
C1 S1 N1 C7 . . . . -53.06(17) ?
O1 S1 C1 C6 . . . . 1.77(18) ?
O2 S1 C1 C6 . . . . -128.41(15) ?
N1 S1 C1 C6 . . . . 120.41(15) ?
O1 S1 C1 C2 . . . . -179.98(16) ?
O2 S1 C1 C2 . . . . 49.84(19) ?
N1 S1 C1 C2 . . . . -61.34(18) ?
C6 C1 C2 C3 . . . . 1.8(3) ?
S1 C1 C2 C3 . . . . -176.38(17) ?
C6 C1 C2 C14 . . . . -178.5(2) ?
S1 C1 C2 C14 . . . . 3.4(3) ?
C1 C2 C3 C4 . . . . -0.5(4) ?
C14 C2 C3 C4 . . . . 179.7(3) ?
C2 C3 C4 C5 . . . . -0.5(4) ?
C3 C4 C5 C6 . . . . 0.2(4) ?
C4 C5 C6 C1 . . . . 1.1(4) ?
C2 C1 C6 C5 . . . . -2.1(3) ?
S1 C1 C6 C5 . . . . 176.18(18) ?
S1 N1 C7 O3 . . . . -1.4(3) ?
S1 N1 C7 C8 . . . . 175.96(13) ?
O3 C7 C8 C13 . . . . 167.5(2) ?
N1 C7 C8 C13 . . . . -9.7(3) ?
O3 C7 C8 C9 . . . . -10.1(3) ?
N1 C7 C8 C9 . . . . 172.63(17) ?
C13 C8 C9 C10 . . . . 0.0(3) ?
C7 C8 C9 C10 . . . . 177.76(17) ?
C8 C9 C10 C11 . . . . -1.5(3) ?
C9 C10 C11 C12 . . . . 1.2(3) ?
C9 C10 C11 C15 . . . . -178.4(2) ?
C10 C11 C12 C13 . . . . 0.6(4) ?
C15 C11 C12 C13 . . . . -179.9(2) ?
C11 C12 C13 C8 . . . . -2.0(3) ?
C9 C8 C13 C12 . . . . 1.7(3) ?
C7 C8 C13 C12 . . . . -175.89(19) ?
O5 S2 N2 C22 . . . . -56.08(17) ?
O4 S2 N2 C22 . . . . 176.27(15) ?
C16 S2 N2 C22 . . . . 61.22(17) ?
O5 S2 C16 C21 . . . . 5.46(17) ?
O4 S2 C16 C21 . . . . 136.28(15) ?
N2 S2 C16 C21 . . . . -112.89(15) ?
O5 S2 C16 C17 . . . . -173.72(15) ?
O4 S2 C16 C17 . . . . -42.90(17) ?
N2 S2 C16 C17 . . . . 67.92(17) ?
C21 C16 C17 C18 . . . . -0.1(3) ?
S2 C16 C17 C18 . . . . 178.99(15) ?
C21 C16 C17 C29 . . . . 179.6(2) ?
S2 C16 C17 C29 . . . . -1.2(3) ?
C16 C17 C18 C19 . . . . -0.5(3) ?
C29 C17 C18 C19 . . . . 179.7(2) ?
C17 C18 C19 C20 . . . . 0.1(4) ?
C18 C19 C20 C21 . . . . 0.9(4) ?
C19 C20 C21 C16 . . . . -1.5(3) ?
C17 C16 C21 C20 . . . . 1.2(3) ?
S2 C16 C21 C20 . . . . -178.02(16) ?
S2 N2 C22 O6 . . . . -5.3(3) ?
S2 N2 C22 C23 . . . . 176.83(13) ?
O6 C22 C23 C24 . . . . -15.9(3) ?
N2 C22 C23 C24 . . . . 161.89(18) ?
O6 C22 C23 C28 . . . . 163.0(2) ?
N2 C22 C23 C28 . . . . -19.2(3) ?
C28 C23 C24 C25 . . . . 1.6(3) ?
C22 C23 C24 C25 . . . . -179.42(19) ?
C23 C24 C25 C26 . . . . -1.1(4) ?
C24 C25 C26 C27 . . . . -0.6(4) ?
C24 C25 C26 C30 . . . . -179.1(2) ?
C25 C26 C27 C28 . . . . 1.8(4) ?
C30 C26 C27 C28 . . . . -179.7(2) ?
C26 C27 C28 C23 . . . . -1.2(4) ?
C24 C23 C28 C27 . . . . -0.5(3) ?
C22 C23 C28 C27 . . . . -179.4(2) ?
