#------------------------------------------------------------------------------
#$Date: 2016-02-20 22:30:07 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176789 $
#$URL: svn://www.crystallography.net/cod/cif/2/22/36/2223654.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_2223654
loop_
_publ_author_name
'Khan, Islam Ullah'
'Haider, Zeeshan'
'Zia-ur-Rehman, Muhammad'
'Arshad, Muhammad Nadeem'
'Shafiq, Muhammad'
_publ_section_title
;
 N-Cyclohexyl-N-ethylbenzenesulfonamide
;
_journal_coeditor_code           BT5111
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2867
_journal_paper_doi               10.1107/S1600536809044006
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          'C14 H21 N O2 S'
_chemical_formula_moiety         'C14 H21 N O2 S'
_chemical_formula_sum            'C14 H21 N O2 S'
_chemical_formula_weight         267.38
_chemical_name_systematic
;
N-Cyclohexyl-N-ethylbenzenesulfonamide
;
_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                 108.587(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   18.1950(10)
_cell_length_b                   12.9799(7)
_cell_length_c                   12.7327(6)
_cell_measurement_reflns_used    3394
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      21.83
_cell_measurement_theta_min      2.30
_cell_volume                     2850.2(3)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'APEX2 (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics
'PLATON (Spek, 2009) and Mercury (Macrae et al.,  2006)'
_computing_publication_material
'SHELXTL (Sheldrick, 2008) and local programs'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker APEXII CCD area-detector'
_diffrn_measurement_method       'φ and ω'
_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  0.0564
_diffrn_reflns_av_sigmaI/netI    0.0709
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            32427
_diffrn_reflns_theta_full        28.34
_diffrn_reflns_theta_max         28.34
_diffrn_reflns_theta_min         1.18
_exptl_absorpt_coefficient_mu    0.222
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.246
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Needles
_exptl_crystal_F_000             1152
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.298
_refine_diff_density_min         -0.237
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.985
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     327
_refine_ls_number_reflns         7061
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.985
_refine_ls_R_factor_all          0.1367
_refine_ls_R_factor_gt           0.0520
_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)+(0.0572P)²+0.5289P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1125
_refine_ls_wR_factor_ref         0.1477
_reflns_number_gt                3979
_reflns_number_total             7061
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            bt5111.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2223654
_cod_database_fobs_code          2223654
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 0.36993(4) 0.68047(5) 0.03599(5) 0.0533(2) Uani d . 1 . .
O O1 0.39686(11) 0.64718(16) -0.05209(14) 0.0755(6) Uani d . 1 . .
O O2 0.37154(11) 0.78735(14) 0.06200(17) 0.0710(6) Uani d . 1 . .
N N1 0.28139(11) 0.64066(15) 0.00768(15) 0.0464(5) Uani d . 1 . .
C C1 0.42614(14) 0.61647(19) 0.1568(2) 0.0473(6) Uani d . 1 . .
C C2 0.46699(15) 0.5285(2) 0.1493(2) 0.0574(7) Uani d . 1 . .
H H2 0.4652 0.5029 0.0803 0.069 Uiso calc R 1 . .
C C3 0.51032(18) 0.4790(2) 0.2447(3) 0.0751(9) Uani d . 1 . .
H H3 0.5381 0.4200 0.2401 0.090 Uiso calc R 1 . .
C C4 0.5126(2) 0.5163(3) 0.3462(3) 0.0848(11) Uani d . 1 . .
H H4 0.5420 0.4826 0.4103 0.102 Uiso calc R 1 . .
C C5 0.47221(19) 0.6025(3) 0.3537(2) 0.0793(10) Uani d . 1 . .
H H5 0.4737 0.6270 0.4230 0.095 Uiso calc R 1 . .
C C6 0.42914(16) 0.6539(2) 0.2599(2) 0.0614(7) Uani d . 1 . .
H H6 0.4022 0.7133 0.2657 0.074 Uiso calc R 1 . .
C C7 0.23333(13) 0.68049(18) 0.07358(17) 0.0409(6) Uani d . 1 . .
H H7 0.2614 0.7389 0.1167 0.049 Uiso calc R 1 . .
C C8 0.15687(14) 0.7218(2) -0.00157(19) 0.0529(7) Uani d . 1 . .
H H8A 0.1276 0.6663 -0.0470 0.063 Uiso calc R 1 . .
H H8B 0.1666 0.7735 -0.0505 0.063 Uiso calc R 1 . .
C C9 0.10942(16) 0.7692(2) 0.0651(2) 0.0637(8) Uani d . 1 . .
H H9A 0.1357 0.8302 0.1029 0.076 Uiso calc R 1 . .
H H9B 0.0593 0.7902 0.0151 0.076 Uiso calc R 1 . .
C C10 0.09773(17) 0.6946(2) 0.1492(2) 0.0725(9) Uani d . 1 . .
H H10A 0.0714 0.7294 0.1944 0.087 Uiso calc R 1 . .
H H10B 0.0650 0.6383 0.1110 0.087 Uiso calc R 1 . .
C C11 0.17359(17) 0.6522(2) 0.2226(2) 0.0701(8) Uani d . 1 . .
H H11A 0.1637 0.6011 0.2719 0.084 Uiso calc R 1 . .
H H11B 0.2036 0.7074 0.2677 0.084 Uiso calc R 1 . .
C C12 0.22025(15) 0.6035(2) 0.1559(2) 0.0572(7) Uani d . 1 . .
H H12A 0.1928 0.5439 0.1164 0.069 Uiso calc R 1 . .
H H12B 0.2699 0.5805 0.2056 0.069 Uiso calc R 1 . .
C C13 0.26176(16) 0.5405(2) -0.0484(2) 0.0591(7) Uani d . 1 . .
H H13A 0.2257 0.5049 -0.0191 0.071 Uiso calc R 1 . .
H H13B 0.3084 0.4990 -0.0317 0.071 Uiso calc R 1 . .
C C14 0.2265(2) 0.5491(3) -0.1719(2) 0.0908(11) Uani d . 1 . .
H H14A 0.1821 0.5936 -0.1892 0.136 Uiso calc R 1 . .
H H14B 0.2109 0.4821 -0.2028 0.136 Uiso calc R 1 . .
H H14C 0.2640 0.5773 -0.2026 0.136 Uiso calc R 1 . .
S S2 0.14463(4) 0.28954(5) 0.47894(6) 0.0536(2) Uani d . 1 . .
O O3 0.12606(12) 0.31641(16) 0.57629(15) 0.0769(6) Uani d . 1 . .
O O4 0.13794(11) 0.18488(13) 0.44305(17) 0.0707(6) Uani d . 1 . .
N N2 0.23252(11) 0.32654(14) 0.49770(15) 0.0455(5) Uani d . 1 . .
C C15 0.08332(14) 0.36211(19) 0.3684(2) 0.0501(6) Uani d . 1 . .
C C16 0.07673(16) 0.3370(2) 0.2607(2) 0.0635(8) Uani d . 1 . .
H H16 0.1030 0.2803 0.2456 0.076 Uiso calc R 1 . .
C C17 0.03073(18) 0.3967(3) 0.1753(3) 0.0799(9) Uani d . 1 . .
H H17 0.0267 0.3809 0.1024 0.096 Uiso calc R 1 . .
C C18 -0.00889(18) 0.4787(3) 0.1970(3) 0.0850(10) Uani d . 1 . .
H H18 -0.0405 0.5181 0.1391 0.102 Uiso calc R 1 . .
C C19 -0.00210(19) 0.5031(3) 0.3045(3) 0.0829(10) Uani d . 1 . .
H H19 -0.0291 0.5592 0.3192 0.099 Uiso calc R 1 . .
C C20 0.04401(17) 0.4456(2) 0.3902(3) 0.0670(8) Uani d . 1 . .
H H20 0.0488 0.4628 0.4630 0.080 Uiso calc R 1 . .
C C21 0.27320(13) 0.29122(17) 0.42041(17) 0.0398(6) Uani d . 1 . .
H H21 0.2384 0.2427 0.3690 0.048 Uiso calc R 1 . .
C C22 0.29029(15) 0.37719(19) 0.35061(19) 0.0498(6) Uani d . 1 . .
H H22A 0.2425 0.4123 0.3108 0.060 Uiso calc R 1 . .
H H22B 0.3250 0.4269 0.3985 0.060 Uiso calc R 1 . .
C C23 0.32733(15) 0.3341(2) 0.26870(19) 0.0547(7) Uani d . 1 . .
H H23A 0.2902 0.2905 0.2157 0.066 Uiso calc R 1 . .
H H23B 0.3408 0.3904 0.2282 0.066 Uiso calc R 1 . .
C C24 0.39939(15) 0.2723(2) 0.3260(2) 0.0601(7) Uani d . 1 . .
H H24A 0.4185 0.2408 0.2706 0.072 Uiso calc R 1 . .
H H24B 0.4393 0.3181 0.3705 0.072 Uiso calc R 1 . .
C C25 0.38391(16) 0.1893(2) 0.3992(2) 0.0574(7) Uani d . 1 . .
H H25A 0.4324 0.1561 0.4398 0.069 Uiso calc R 1 . .
H H25B 0.3501 0.1375 0.3533 0.069 Uiso calc R 1 . .
C C26 0.34638(14) 0.23229(19) 0.48063(19) 0.0489(6) Uani d . 1 . .
H H26A 0.3338 0.1762 0.5223 0.059 Uiso calc R 1 . .
H H26B 0.3826 0.2777 0.5325 0.059 Uiso calc R 1 . .
C C27 0.26849(18) 0.4076(2) 0.5788(2) 0.0659(8) Uani d . 1 . .
H H27A 0.3243 0.4032 0.5960 0.079 Uiso calc R 1 . .
H H27B 0.2567 0.3936 0.6466 0.079 Uiso calc R 1 . .
C C28 0.2440(2) 0.5137(2) 0.5434(3) 0.0844(10) Uani d . 1 . .
H H28A 0.2526 0.5275 0.4742 0.127 Uiso calc R 1 . .
H H28B 0.2736 0.5613 0.5985 0.127 Uiso calc R 1 . .
H H28C 0.1899 0.5215 0.5346 0.127 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
O2 S1 O1 . . 119.41(12) ?
O2 S1 N1 . . 107.93(11) ?
O1 S1 N1 . . 107.15(11) ?
O2 S1 C1 . . 107.05(12) ?
O1 S1 C1 . . 107.14(12) ?
N1 S1 C1 . . 107.67(11) ?
C13 N1 C7 . . 119.10(19) ?
C13 N1 S1 . . 117.41(17) ?
C7 N1 S1 . . 119.11(15) ?
C2 C1 C6 . . 119.8(2) ?
C2 C1 S1 . . 120.3(2) ?
C6 C1 S1 . . 120.0(2) ?
C3 C2 C1 . . 119.5(3) ?
C3 C2 H2 . . 120.3 ?
C1 C2 H2 . . 120.3 ?
C4 C3 C2 . . 120.3(3) ?
C4 C3 H3 . . 119.8 ?
C2 C3 H3 . . 119.8 ?
C5 C4 C3 . . 120.2(3) ?
C5 C4 H4 . . 119.9 ?
C3 C4 H4 . . 119.9 ?
C4 C5 C6 . . 120.7(3) ?
C4 C5 H5 . . 119.7 ?
C6 C5 H5 . . 119.7 ?
C5 C6 C1 . . 119.5(3) ?
C5 C6 H6 . . 120.2 ?
C1 C6 H6 . . 120.2 ?
N1 C7 C8 . . 110.77(18) ?
N1 C7 C12 . . 114.24(19) ?
C8 C7 C12 . . 110.8(2) ?
N1 C7 H7 . . 106.9 ?
C8 C7 H7 . . 106.9 ?
C12 C7 H7 . . 106.9 ?
C7 C8 C9 . . 111.2(2) ?
C7 C8 H8A . . 109.4 ?
C9 C8 H8A . . 109.4 ?
C7 C8 H8B . . 109.4 ?
C9 C8 H8B . . 109.4 ?
H8A C8 H8B . . 108.0 ?
C10 C9 C8 . . 111.7(2) ?
C10 C9 H9A . . 109.3 ?
C8 C9 H9A . . 109.3 ?
C10 C9 H9B . . 109.3 ?
C8 C9 H9B . . 109.3 ?
H9A C9 H9B . . 107.9 ?
C11 C10 C9 . . 111.5(2) ?
C11 C10 H10A . . 109.3 ?
C9 C10 H10A . . 109.3 ?
C11 C10 H10B . . 109.3 ?
C9 C10 H10B . . 109.3 ?
H10A C10 H10B . . 108.0 ?
C10 C11 C12 . . 111.8(2) ?
C10 C11 H11A . . 109.3 ?
C12 C11 H11A . . 109.3 ?
C10 C11 H11B . . 109.3 ?
C12 C11 H11B . . 109.3 ?
H11A C11 H11B . . 107.9 ?
C11 C12 C7 . . 110.5(2) ?
C11 C12 H12A . . 109.5 ?
C7 C12 H12A . . 109.5 ?
C11 C12 H12B . . 109.5 ?
C7 C12 H12B . . 109.5 ?
H12A C12 H12B . . 108.1 ?
N1 C13 C14 . . 113.5(2) ?
N1 C13 H13A . . 108.9 ?
C14 C13 H13A . . 108.9 ?
N1 C13 H13B . . 108.9 ?
C14 C13 H13B . . 108.9 ?
H13A C13 H13B . . 107.7 ?
C13 C14 H14A . . 109.5 ?
C13 C14 H14B . . 109.5 ?
H14A C14 H14B . . 109.5 ?
C13 C14 H14C . . 109.5 ?
H14A C14 H14C . . 109.5 ?
H14B C14 H14C . . 109.5 ?
O4 S2 O3 . . 119.41(12) ?
O4 S2 N2 . . 108.09(11) ?
O3 S2 N2 . . 107.24(11) ?
O4 S2 C15 . . 106.58(12) ?
O3 S2 C15 . . 107.33(12) ?
N2 S2 C15 . . 107.70(11) ?
C27 N2 C21 . . 118.87(19) ?
C27 N2 S2 . . 120.95(16) ?
C21 N2 S2 . . 119.45(15) ?
C20 C15 C16 . . 120.2(3) ?
C20 C15 S2 . . 119.8(2) ?
C16 C15 S2 . . 120.0(2) ?
C15 C16 C17 . . 119.4(3) ?
C15 C16 H16 . . 120.3 ?
C17 C16 H16 . . 120.3 ?
C18 C17 C16 . . 120.4(3) ?
C18 C17 H17 . . 119.8 ?
C16 C17 H17 . . 119.8 ?
C17 C18 C19 . . 119.9(3) ?
C17 C18 H18 . . 120.1 ?
C19 C18 H18 . . 120.1 ?
C20 C19 C18 . . 120.5(3) ?
C20 C19 H19 . . 119.7 ?
C18 C19 H19 . . 119.7 ?
C19 C20 C15 . . 119.7(3) ?
C19 C20 H20 . . 120.2 ?
C15 C20 H20 . . 120.2 ?
N2 C21 C26 . . 111.41(18) ?
N2 C21 C22 . . 113.61(19) ?
C26 C21 C22 . . 110.87(19) ?
N2 C21 H21 . . 106.8 ?
C26 C21 H21 . . 106.8 ?
C22 C21 H21 . . 106.8 ?
C23 C22 C21 . . 110.5(2) ?
C23 C22 H22A . . 109.6 ?
C21 C22 H22A . . 109.6 ?
C23 C22 H22B . . 109.6 ?
C21 C22 H22B . . 109.6 ?
H22A C22 H22B . . 108.1 ?
C24 C23 C22 . . 111.8(2) ?
C24 C23 H23A . . 109.3 ?
C22 C23 H23A . . 109.3 ?
C24 C23 H23B . . 109.3 ?
C22 C23 H23B . . 109.3 ?
H23A C23 H23B . . 107.9 ?
C25 C24 C23 . . 111.9(2) ?
C25 C24 H24A . . 109.2 ?
C23 C24 H24A . . 109.2 ?
C25 C24 H24B . . 109.2 ?
C23 C24 H24B . . 109.2 ?
H24A C24 H24B . . 107.9 ?
C24 C25 C26 . . 111.9(2) ?
C24 C25 H25A . . 109.2 ?
C26 C25 H25A . . 109.2 ?
C24 C25 H25B . . 109.2 ?
C26 C25 H25B . . 109.2 ?
H25A C25 H25B . . 107.9 ?
C21 C26 C25 . . 110.73(19) ?
C21 C26 H26A . . 109.5 ?
C25 C26 H26A . . 109.5 ?
C21 C26 H26B . . 109.5 ?
C25 C26 H26B . . 109.5 ?
H26A C26 H26B . . 108.1 ?
N2 C27 C28 . . 115.4(2) ?
N2 C27 H27A . . 108.4 ?
C28 C27 H27A . . 108.4 ?
N2 C27 H27B . . 108.4 ?
C28 C27 H27B . . 108.4 ?
H27A C27 H27B . . 107.5 ?
C27 C28 H28A . . 109.5 ?
C27 C28 H28B . . 109.5 ?
H28A C28 H28B . . 109.5 ?
C27 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 . 1.4244(19) ?
S1 O1 . 1.4266(18) ?
S1 N1 . 1.619(2) ?
S1 C1 . 1.761(3) ?
N1 C13 . 1.472(3) ?
N1 C7 . 1.485(3) ?
C1 C2 . 1.382(3) ?
C1 C6 . 1.384(3) ?
C2 C3 . 1.378(4) ?
C2 H2 . 0.9300 ?
C3 C4 . 1.368(4) ?
C3 H3 . 0.9300 ?
C4 C5 . 1.359(5) ?
C4 H4 . 0.9300 ?
C5 C6 . 1.374(4) ?
C5 H5 . 0.9300 ?
C6 H6 . 0.9300 ?
C7 C8 . 1.513(3) ?
C7 C12 . 1.520(3) ?
C7 H7 . 0.9800 ?
C8 C9 . 1.520(3) ?
C8 H8A . 0.9700 ?
C8 H8B . 0.9700 ?
C9 C10 . 1.508(4) ?
C9 H9A . 0.9700 ?
C9 H9B . 0.9700 ?
C10 C11 . 1.503(4) ?
C10 H10A . 0.9700 ?
C10 H10B . 0.9700 ?
C11 C12 . 1.517(3) ?
C11 H11A . 0.9700 ?
C11 H11B . 0.9700 ?
C12 H12A . 0.9700 ?
C12 H12B . 0.9700 ?
C13 C14 . 1.501(4) ?
C13 H13A . 0.9700 ?
C13 H13B . 0.9700 ?
C14 H14A . 0.9600 ?
C14 H14B . 0.9600 ?
C14 H14C . 0.9600 ?
S2 O4 . 1.4261(18) ?
S2 O3 . 1.4280(17) ?
S2 N2 . 1.613(2) ?
S2 C15 . 1.764(3) ?
N2 C27 . 1.473(3) ?
N2 C21 . 1.480(3) ?
C15 C20 . 1.375(4) ?
C15 C16 . 1.377(3) ?
C16 C17 . 1.379(4) ?
C16 H16 . 0.9300 ?
C17 C18 . 1.363(5) ?
C17 H17 . 0.9300 ?
C18 C19 . 1.371(5) ?
C18 H18 . 0.9300 ?
C19 C20 . 1.367(4) ?
C19 H19 . 0.9300 ?
C20 H20 . 0.9300 ?
C21 C26 . 1.515(3) ?
C21 C22 . 1.519(3) ?
C21 H21 . 0.9800 ?
C22 C23 . 1.517(3) ?
C22 H22A . 0.9700 ?
C22 H22B . 0.9700 ?
C23 C24 . 1.512(4) ?
C23 H23A . 0.9700 ?
C23 H23B . 0.9700 ?
C24 C25 . 1.508(3) ?
C24 H24A . 0.9700 ?
C24 H24B . 0.9700 ?
C25 C26 . 1.519(3) ?
C25 H25A . 0.9700 ?
C25 H25B . 0.9700 ?
C26 H26A . 0.9700 ?
C26 H26B . 0.9700 ?
C27 C28 . 1.474(4) ?
C27 H27A . 0.9700 ?
C27 H27B . 0.9700 ?
C28 H28A . 0.9600 ?
C28 H28B . 0.9600 ?
C28 H28C . 0.9600 ?
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 C13 . . . . 164.91(17) ?
O1 S1 N1 C13 . . . . 35.1(2) ?
C1 S1 N1 C13 . . . . -79.84(19) ?
O2 S1 N1 C7 . . . . -38.8(2) ?
O1 S1 N1 C7 . . . . -168.55(16) ?
C1 S1 N1 C7 . . . . 76.49(19) ?
O2 S1 C1 C2 . . . . -148.1(2) ?
O1 S1 C1 C2 . . . . -18.9(2) ?
N1 S1 C1 C2 . . . . 96.0(2) ?
O2 S1 C1 C6 . . . . 32.3(2) ?
O1 S1 C1 C6 . . . . 161.5(2) ?
N1 S1 C1 C6 . . . . -83.5(2) ?
C6 C1 C2 C3 . . . . 0.0(4) ?
S1 C1 C2 C3 . . . . -179.6(2) ?
C1 C2 C3 C4 . . . . 0.4(4) ?
C2 C3 C4 C5 . . . . 0.0(5) ?
C3 C4 C5 C6 . . . . -0.6(5) ?
C4 C5 C6 C1 . . . . 0.9(4) ?
C2 C1 C6 C5 . . . . -0.6(4) ?
S1 C1 C6 C5 . . . . 179.0(2) ?
C13 N1 C7 C8 . . . . -76.0(3) ?
S1 N1 C7 C8 . . . . 128.08(19) ?
C13 N1 C7 C12 . . . . 49.9(3) ?
S1 N1 C7 C12 . . . . -106.0(2) ?
N1 C7 C8 C9 . . . . -176.3(2) ?
C12 C7 C8 C9 . . . . 55.9(3) ?
C7 C8 C9 C10 . . . . -54.6(3) ?
C8 C9 C10 C11 . . . . 53.9(3) ?
C9 C10 C11 C12 . . . . -54.9(3) ?
C10 C11 C12 C7 . . . . 56.1(3) ?
N1 C7 C12 C11 . . . . 177.6(2) ?
C8 C7 C12 C11 . . . . -56.5(3) ?
C7 N1 C13 C14 . . . . 107.4(3) ?
S1 N1 C13 C14 . . . . -96.2(3) ?
O4 S2 N2 C27 . . . . -151.80(18) ?
O3 S2 N2 C27 . . . . -21.8(2) ?
C15 S2 N2 C27 . . . . 93.4(2) ?
O4 S2 N2 C21 . . . . 38.1(2) ?
O3 S2 N2 C21 . . . . 168.11(17) ?
C15 S2 N2 C21 . . . . -76.65(19) ?
O4 S2 C15 C20 . . . . 144.5(2) ?
O3 S2 C15 C20 . . . . 15.5(2) ?
N2 S2 C15 C20 . . . . -99.7(2) ?
O4 S2 C15 C16 . . . . -37.5(2) ?
O3 S2 C15 C16 . . . . -166.5(2) ?
N2 S2 C15 C16 . . . . 78.3(2) ?
C20 C15 C16 C17 . . . . 0.4(4) ?
S2 C15 C16 C17 . . . . -177.7(2) ?
C15 C16 C17 C18 . . . . -1.1(4) ?
C16 C17 C18 C19 . . . . 1.0(5) ?
C17 C18 C19 C20 . . . . -0.2(5) ?
C18 C19 C20 C15 . . . . -0.6(5) ?
C16 C15 C20 C19 . . . . 0.5(4) ?
S2 C15 C20 C19 . . . . 178.5(2) ?
C27 N2 C21 C26 . . . . 68.9(3) ?
S2 N2 C21 C26 . . . . -120.80(19) ?
C27 N2 C21 C22 . . . . -57.1(3) ?
S2 N2 C21 C22 . . . . 113.1(2) ?
N2 C21 C22 C23 . . . . -176.43(19) ?
C26 C21 C22 C23 . . . . 57.2(3) ?
C21 C22 C23 C24 . . . . -55.4(3) ?
C22 C23 C24 C25 . . . . 53.6(3) ?
C23 C24 C25 C26 . . . . -53.3(3) ?
N2 C21 C26 C25 . . . . 175.45(19) ?
C22 C21 C26 C25 . . . . -57.0(3) ?
C24 C25 C26 C21 . . . . 55.0(3) ?
C21 N2 C27 C28 . . . . 93.3(3) ?
S2 N2 C27 C28 . . . . -76.8(3) ?
