##############################################################################
###                                                                        ###
###        Electronic paper (Acta Crystallographica Section E)             ###
###                                                                        ###
##############################################################################
#                                                                            #
# This CIF contains the data in a paper accepted for publication in Acta     #
# Crystallographica Section E. It conforms to the requirements of Notes      #
# for Authors for Section E, and has been peer reviewed under the auspices   #
# of the IUCr Commission on Journals.                                        #
#                                                                            #
# Full details of the Crystallographic Information File format               #
# are given in the paper "The Crystallographic Information File (CIF):       #
# a New Standard Archive File for Crystallography" by S. R. Hall, F. H.      #
# Allen and I. D. Brown [Acta Cryst. (1991), A47, 655-685].                  #
#                                                                            #
# The current version of the core CIF dictionary is obtainable from          #
# ftp://ftp.iucr.org/pub/cif_core.dic. The current version number is 2.4.    #
#                                                                            #
# Software is freely available for graphical display of the structure(s) in  #
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data_global
_audit_creation_method     SHELXL97
_journal_date_recd_electronic     2009-09-09
_journal_date_accepted     2009-10-11
_journal_name_full     'Acta Crystallographica, Section E'
_journal_year     2009
_journal_volume     65
_journal_issue     11
_journal_page_first     o2916
_journal_page_last     o2916
_journal_paper_category     QO
_journal_coeditor_code     GW2070
_publ_contact_author_name     'V. Manivannan'
_publ_contact_author_address
;
Department of Research and Development,
PRIST University,
Vallam,
Thanjavur - 613 403,
Tamil Nadu,
India.
;
_publ_contact_author_email     'manivan_1999@yahoo.com'
_publ_contact_author_fax     ?
_publ_contact_author_phone     '04426187785'
_publ_section_title
;\
N-[(3-Phenylsulfanyl-1-phenylsulfonyl-1H-indol-2-yl)methyl]\
propionamide
;
loop_
    _publ_author_name
    _publ_author_address
    'M. Umadevi'
;
Department of Chemistry
Pallavan College of Engineering
Kanchipuram 631 502
Tamilnadu
India
;
    'V. Dhayalan'
;
Department of Organic Chemistry
University of Madras
Guindy Campus, Chennai 600 025
India
;
    'A. K. Mohanakrishnan'
;
Department of Organic Chemistry
University of Madras
Guindy Campus, Chennai 600 025
India
;
    'G. Chakkaravarthi'
;
Department of Physics
CPCL Polytechnic College
Chennai 600 068
India
;
    'V. Manivannan'
;
Department of Research and Development
PRIST University
Vallam
Thanjavur 613 403
Tamil Nadu
India
;
_publ_section_synopsis     .
data_I
_audit_creation_method     SHELXL-97
_chemical_name_systematic
;
N-[(3-Phenylsulfanyl-1-phenylsulfonyl-1H-indol-2-
yl)methyl]propionamide
;
_chemical_name_common     ?
_chemical_formula_moiety     'C24 H22 N2 O3 S2'
_chemical_formula_sum     'C24 H22 N2 O3 S2'
_chemical_formula_iupac     'C24 H22 N2 O3 S2'
_chemical_formula_weight     450.56
_chemical_melting_point     ?
_symmetry_cell_setting     Monoclinic
_symmetry_space_group_name_H-M     'P 21/c'
_symmetry_space_group_name_Hall     '-P 2ybc'
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'
_cell_length_a     10.9216(3)
_cell_length_b     23.1856(6)
_cell_length_c     9.4298(2)
_cell_angle_alpha     90.00
_cell_angle_beta     110.1470(10)
_cell_angle_gamma     90.00
_cell_volume     2241.74(10)
_cell_formula_units_Z     4
_cell_measurement_reflns_used     9917
_cell_measurement_theta_min     2.46
_cell_measurement_theta_max     27.45
_cell_measurement_temperature     295(2)
_exptl_crystal_description     block
_exptl_crystal_colour     colourless
_exptl_crystal_size_max     0.26
_exptl_crystal_size_mid     0.20
_exptl_crystal_size_min     0.16
_exptl_crystal_density_diffrn     1.335
_exptl_crystal_density_meas     ?
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000     944
_exptl_absorpt_coefficient_mu     0.266
_exptl_absorpt_correction_type     'multi-scan'
_exptl_absorpt_process_details     '(SADABS; Sheldrick, 1996)'
_exptl_absorpt_correction_T_min     0.9341
_exptl_absorpt_correction_T_max     0.9587
_exptl_special_details
;
;
_diffrn_ambient_temperature     295(2)
_diffrn_radiation_type     MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_source     'fine-focus sealed tube'
_diffrn_radiation_monochromator     graphite
_diffrn_measurement_device_type     'Bruker Kappa APEXII'
_diffrn_measurement_method     'ω and φ'
_diffrn_detector_area_resol_mean     ?
_diffrn_reflns_number     26619
_diffrn_reflns_av_R_equivalents     0.0264
_diffrn_reflns_av_sigmaI/netI     0.0229
_diffrn_reflns_theta_min     1.76
_diffrn_reflns_theta_max     28.30
_diffrn_reflns_theta_full     28.30
_diffrn_measured_fraction_theta_max     0.992
_diffrn_measured_fraction_theta_full     0.992
_diffrn_reflns_limit_h_min     -14
_diffrn_reflns_limit_h_max     14
_diffrn_reflns_limit_k_min     -30
_diffrn_reflns_limit_k_max     30
_diffrn_reflns_limit_l_min     -12
_diffrn_reflns_limit_l_max     12
_diffrn_standards_number     0
_diffrn_standards_interval_count     ?
_diffrn_standards_interval_time     0
_diffrn_standards_decay_%     ?
_refine_special_details
;
;
_reflns_number_total     5543
_reflns_number_gt     3962
_reflns_threshold_expression     I>2σ(I)
_refine_ls_structure_factor_coef     Fsqd
_refine_ls_matrix_type     full
_refine_ls_R_factor_all     0.0653
_refine_ls_R_factor_gt     0.0411
_refine_ls_wR_factor_gt     0.0994
_refine_ls_wR_factor_ref     0.1174
_refine_ls_goodness_of_fit_ref     1.037
_refine_ls_restrained_S_all     1.037
_refine_ls_number_reflns     5543
_refine_ls_number_parameters     281
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment     constr
_refine_ls_weighting_scheme     calc
_refine_ls_weighting_details
         'calc w=1/[σ²(Fo²)+(0.0466P)²+0.7649P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens     geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary     difmap
_refine_ls_shift/su_max     0.000
_refine_ls_shift/su_mean     0.000
_refine_diff_density_max     0.218
_refine_diff_density_min     -0.244
_refine_ls_extinction_method     none
_refine_ls_extinction_coef     ?
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'
_computing_data_collection     'APEX2 (Bruker, 2004)'
_computing_cell_refinement     'SAINT (Bruker, 2004)'
_computing_data_reduction     'SAINT (Bruker, 2004)'
_computing_structure_solution     'SHELXS97 (Sheldrick, 2008)'
_computing_structure_refinement     'SHELXL97 (Sheldrick, 2008)'
_computing_molecular_graphics     'PLATON (Spek, 2009)'
_computing_publication_material     'SHELXL97 (Sheldrick, 2008)'
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
    C C1 0.35657(17) 0.09160(9) 0.2609(2) 0.0566(5) Uani d . 1 . .
    C C2 0.3938(2) 0.03731(10) 0.3194(3) 0.0700(6) Uani d . 1 . .
    H H2 0.3548 0.0203 0.3824 0.084 Uiso calc R 1 . .
    C C3 0.4893(2) 0.00865(12) 0.2834(3) 0.0863(8) Uani d . 1 . .
    H H3 0.5157 -0.0279 0.3226 0.104 Uiso calc R 1 . .
    C C4 0.5455(2) 0.03392(15) 0.1901(4) 0.0951(9) Uani d . 1 . .
    H H4 0.6101 0.0144 0.1660 0.114 Uiso calc R 1 . .
    C C5 0.5080(3) 0.08729(16) 0.1321(4) 0.1013(9) Uani d . 1 . .
    H H5 0.5466 0.1039 0.0683 0.122 Uiso calc R 1 . .
    C C6 0.4135(2) 0.11678(12) 0.1672(3) 0.0823(7) Uani d . 1 . .
    H H6 0.3882 0.1534 0.1280 0.099 Uiso calc R 1 . .
    C C7 0.02638(16) 0.12894(7) 0.03684(18) 0.0424(4) Uani d . 1 . .
    C C8 -0.08307(16) 0.09744(7) -0.02800(17) 0.0408(4) Uani d . 1 . .
    C C9 -0.08564(16) 0.05099(7) 0.07163(18) 0.0400(4) Uani d . 1 . .
    C C10 -0.17279(18) 0.00610(8) 0.0598(2) 0.0505(4) Uani d . 1 . .
    H H10 -0.2475 0.0026 -0.0252 0.061 Uiso calc R 1 . .
    C C11 -0.1468(2) -0.03292(9) 0.1756(3) 0.0603(5) Uani d . 1 . .
    H H11 -0.2040 -0.0633 0.1690 0.072 Uiso calc R 1 . .
    C C12 -0.0360(2) -0.02736(9) 0.3024(2) 0.0621(5) Uani d . 1 . .
    H H12 -0.0205 -0.0543 0.3798 0.075 Uiso calc R 1 . .
    C C13 0.0514(2) 0.01642(9) 0.3174(2) 0.0562(5) Uani d . 1 . .
    H H13 0.1255 0.0197 0.4033 0.067 Uiso calc R 1 . .
    C C14 0.02547(16) 0.05580(7) 0.19997(18) 0.0421(4) Uani d . 1 . .
    C C15 -0.31688(17) 0.15356(8) -0.1635(2) 0.0486(4) Uani d . 1 . .
    C C16 -0.2896(2) 0.18462(9) -0.0313(2) 0.0581(5) Uani d . 1 . .
    H H16 -0.2073 0.1826 0.0426 0.070 Uiso calc R 1 . .
    C C17 -0.3848(3) 0.21854(11) -0.0095(3) 0.0791(7) Uani d . 1 . .
    H H17 -0.3663 0.2396 0.0794 0.095 Uiso calc R 1 . .
    C C18 -0.5068(3) 0.22168(13) -0.1175(4) 0.0935(9) Uani d . 1 . .
    H H18 -0.5709 0.2444 -0.1013 0.112 Uiso calc R 1 . .
    C C19 -0.5334(2) 0.19155(13) -0.2483(4) 0.0920(8) Uani d . 1 . .
    H H19 -0.6156 0.1942 -0.3222 0.110 Uiso calc R 1 . .
    C C20 -0.4396(2) 0.15706(10) -0.2721(3) 0.0703(6) Uani d . 1 . .
    H H20 -0.4589 0.1361 -0.3613 0.084 Uiso calc R 1 . .
    C C21 0.0691(2) 0.18028(8) -0.0289(2) 0.0523(4) Uani d . 1 . .
    H H21A 0.1634 0.1802 0.0017 0.063 Uiso calc R 1 . .
    H H21B 0.0340 0.1777 -0.1382 0.063 Uiso calc R 1 . .
    C C22 -0.0289(2) 0.27564(8) -0.0787(2) 0.0547(5) Uani d . 1 . .
    C C23 -0.0686(3) 0.32715(9) -0.0106(2) 0.0770(7) Uani d . 1 . .
    H H23A -0.0868 0.3150 0.0786 0.092 Uiso calc R 1 . .
    H H23B 0.0043 0.3538 0.0219 0.092 Uiso calc R 1 . .
    C C24 -0.1833(3) 0.35801(12) -0.1114(3) 0.0908(8) Uani d . 1 . .
    H H24A -0.1677 0.3693 -0.2016 0.136 Uiso calc R 1 . .
    H H24B -0.1990 0.3917 -0.0610 0.136 Uiso calc R 1 . .
    H H24C -0.2581 0.3331 -0.1374 0.136 Uiso calc R 1 . .
    N N1 0.09434(14) 0.10500(6) 0.17978(16) 0.0455(3) Uani d . 1 . .
    N N2 0.02720(17) 0.23387(6) 0.01795(16) 0.0538(4) Uani d . 1 . .
    H H2A 0.0391 0.2389 0.1121 0.065 Uiso calc R 1 . .
    O O1 0.23581(16) 0.10952(8) 0.44854(16) 0.0793(5) Uani d . 1 . .
    O O2 0.24265(16) 0.18788(7) 0.2755(2) 0.0806(5) Uani d . 1 . .
    O O3 -0.04305(18) 0.27293(7) -0.21278(15) 0.0766(5) Uani d . 1 . .
    S S1 0.23448(5) 0.12841(2) 0.30516(6) 0.05906(16) Uani d . 1 . .
    S S2 -0.20032(5) 0.10989(2) -0.20547(5) 0.05258(14) Uani d . 1 . .
_geom_special_details
;
;
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
    C1 C6 . 1.374(3) ?
    C1 C2 . 1.378(3) ?
    C1 S1 . 1.750(2) ?
    C2 C3 . 1.374(3) ?
    C2 H2 . 0.9300 ?
    C3 C4 . 1.366(4) ?
    C3 H3 . 0.9300 ?
    C4 C5 . 1.358(4) ?
    C4 H4 . 0.9300 ?
    C5 C6 . 1.370(4) ?
    C5 H5 . 0.9300 ?
    C6 H6 . 0.9300 ?
    C7 C8 . 1.354(2) ?
    C7 N1 . 1.410(2) ?
    C7 C21 . 1.489(3) ?
    C8 C9 . 1.436(2) ?
    C8 S2 . 1.7457(16) ?
    C9 C10 . 1.389(2) ?
    C9 C14 . 1.392(2) ?
    C10 C11 . 1.370(3) ?
    C10 H10 . 0.9300 ?
    C11 C12 . 1.383(3) ?
    C11 H11 . 0.9300 ?
    C12 C13 . 1.367(3) ?
    C12 H12 . 0.9300 ?
    C13 C14 . 1.388(2) ?
    C13 H13 . 0.9300 ?
    C14 N1 . 1.415(2) ?
    C15 C16 . 1.380(3) ?
    C15 C20 . 1.381(3) ?
    C15 S2 . 1.7748(19) ?
    C16 C17 . 1.374(3) ?
    C16 H16 . 0.9300 ?
    C17 C18 . 1.372(4) ?
    C17 H17 . 0.9300 ?
    C18 C19 . 1.358(4) ?
    C18 H18 . 0.9300 ?
    C19 C20 . 1.378(4) ?
    C19 H19 . 0.9300 ?
    C20 H20 . 0.9300 ?
    C21 N2 . 1.445(2) ?
    C21 H21A . 0.9700 ?
    C21 H21B . 0.9700 ?
    C22 O3 . 1.222(2) ?
    C22 N2 . 1.326(2) ?
    C22 C23 . 1.489(3) ?
    C23 C24 . 1.472(3) ?
    C23 H23A . 0.9700 ?
    C23 H23B . 0.9700 ?
    C24 H24A . 0.9600 ?
    C24 H24B . 0.9600 ?
    C24 H24C . 0.9600 ?
    N1 S1 . 1.6699(14) ?
    N2 H2A . 0.8600 ?
    O1 S1 . 1.4165(17) ?
    O2 S1 . 1.4159(17) ?
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
    C6 C1 C2 . . 120.6(2) ?
    C6 C1 S1 . . 119.78(18) ?
    C2 C1 S1 . . 119.61(18) ?
    C3 C2 C1 . . 119.2(2) ?
    C3 C2 H2 . . 120.4 ?
    C1 C2 H2 . . 120.4 ?
    C4 C3 C2 . . 120.0(3) ?
    C4 C3 H3 . . 120.0 ?
    C2 C3 H3 . . 120.0 ?
    C5 C4 C3 . . 120.6(3) ?
    C5 C4 H4 . . 119.7 ?
    C3 C4 H4 . . 119.7 ?
    C4 C5 C6 . . 120.4(3) ?
    C4 C5 H5 . . 119.8 ?
    C6 C5 H5 . . 119.8 ?
    C5 C6 C1 . . 119.2(3) ?
    C5 C6 H6 . . 120.4 ?
    C1 C6 H6 . . 120.4 ?
    C8 C7 N1 . . 108.15(15) ?
    C8 C7 C21 . . 126.70(16) ?
    N1 C7 C21 . . 125.15(15) ?
    C7 C8 C9 . . 108.81(14) ?
    C7 C8 S2 . . 125.86(14) ?
    C9 C8 S2 . . 125.31(13) ?
    C10 C9 C14 . . 119.86(16) ?
    C10 C9 C8 . . 132.61(16) ?
    C14 C9 C8 . . 107.52(15) ?
    C11 C10 C9 . . 118.87(18) ?
    C11 C10 H10 . . 120.6 ?
    C9 C10 H10 . . 120.6 ?
    C10 C11 C12 . . 120.43(19) ?
    C10 C11 H11 . . 119.8 ?
    C12 C11 H11 . . 119.8 ?
    C13 C12 C11 . . 122.05(18) ?
    C13 C12 H12 . . 119.0 ?
    C11 C12 H12 . . 119.0 ?
    C12 C13 C14 . . 117.57(18) ?
    C12 C13 H13 . . 121.2 ?
    C14 C13 H13 . . 121.2 ?
    C13 C14 C9 . . 121.21(17) ?
    C13 C14 N1 . . 131.79(16) ?
    C9 C14 N1 . . 107.00(14) ?
    C16 C15 C20 . . 119.43(19) ?
    C16 C15 S2 . . 123.45(14) ?
    C20 C15 S2 . . 117.10(16) ?
    C17 C16 C15 . . 119.7(2) ?
    C17 C16 H16 . . 120.2 ?
    C15 C16 H16 . . 120.2 ?
    C18 C17 C16 . . 120.7(2) ?
    C18 C17 H17 . . 119.7 ?
    C16 C17 H17 . . 119.7 ?
    C19 C18 C17 . . 119.8(2) ?
    C19 C18 H18 . . 120.1 ?
    C17 C18 H18 . . 120.1 ?
    C18 C19 C20 . . 120.5(2) ?
    C18 C19 H19 . . 119.7 ?
    C20 C19 H19 . . 119.7 ?
    C19 C20 C15 . . 120.0(2) ?
    C19 C20 H20 . . 120.0 ?
    C15 C20 H20 . . 120.0 ?
    N2 C21 C7 . . 112.51(15) ?
    N2 C21 H21A . . 109.1 ?
    C7 C21 H21A . . 109.1 ?
    N2 C21 H21B . . 109.1 ?
    C7 C21 H21B . . 109.1 ?
    H21A C21 H21B . . 107.8 ?
    O3 C22 N2 . . 122.52(18) ?
    O3 C22 C23 . . 122.38(18) ?
    N2 C22 C23 . . 115.06(16) ?
    C24 C23 C22 . . 114.89(19) ?
    C24 C23 H23A . . 108.5 ?
    C22 C23 H23A . . 108.5 ?
    C24 C23 H23B . . 108.5 ?
    C22 C23 H23B . . 108.5 ?
    H23A C23 H23B . . 107.5 ?
    C23 C24 H24A . . 109.5 ?
    C23 C24 H24B . . 109.5 ?
    H24A C24 H24B . . 109.5 ?
    C23 C24 H24C . . 109.5 ?
    H24A C24 H24C . . 109.5 ?
    H24B C24 H24C . . 109.5 ?
    C7 N1 C14 . . 108.48(13) ?
    C7 N1 S1 . . 126.97(12) ?
    C14 N1 S1 . . 124.54(12) ?
    C22 N2 C21 . . 122.54(15) ?
    C22 N2 H2A . . 118.7 ?
    C21 N2 H2A . . 118.7 ?
    O2 S1 O1 . . 120.59(11) ?
    O2 S1 N1 . . 106.35(9) ?
    O1 S1 N1 . . 106.31(9) ?
    O2 S1 C1 . . 108.84(11) ?
    O1 S1 C1 . . 108.57(10) ?
    N1 S1 C1 . . 105.10(8) ?
    C8 S2 C15 . . 103.06(8) ?
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
    C6 C1 C2 C3 . . . . 0.3(3) ?
    S1 C1 C2 C3 . . . . 179.69(18) ?
    C1 C2 C3 C4 . . . . -0.4(4) ?
    C2 C3 C4 C5 . . . . 0.0(4) ?
    C3 C4 C5 C6 . . . . 0.4(5) ?
    C4 C5 C6 C1 . . . . -0.4(5) ?
    C2 C1 C6 C5 . . . . 0.0(4) ?
    S1 C1 C6 C5 . . . . -179.3(2) ?
    N1 C7 C8 C9 . . . . -1.67(18) ?
    C21 C7 C8 C9 . . . . 178.66(16) ?
    N1 C7 C8 S2 . . . . 179.76(12) ?
    C21 C7 C8 S2 . . . . 0.1(3) ?
    C7 C8 C9 C10 . . . . -178.64(17) ?
    S2 C8 C9 C10 . . . . -0.1(3) ?
    C7 C8 C9 C14 . . . . 0.63(18) ?
    S2 C8 C9 C14 . . . . 179.21(12) ?
    C14 C9 C10 C11 . . . . -0.3(2) ?
    C8 C9 C10 C11 . . . . 178.90(17) ?
    C9 C10 C11 C12 . . . . 0.4(3) ?
    C10 C11 C12 C13 . . . . -0.2(3) ?
    C11 C12 C13 C14 . . . . -0.1(3) ?
    C12 C13 C14 C9 . . . . 0.2(3) ?
    C12 C13 C14 N1 . . . . -179.87(18) ?
    C10 C9 C14 C13 . . . . 0.0(2) ?
    C8 C9 C14 C13 . . . . -179.39(15) ?
    C10 C9 C14 N1 . . . . -179.96(14) ?
    C8 C9 C14 N1 . . . . 0.66(17) ?
    C20 C15 C16 C17 . . . . 0.0(3) ?
    S2 C15 C16 C17 . . . . 178.35(17) ?
    C15 C16 C17 C18 . . . . 0.2(4) ?
    C16 C17 C18 C19 . . . . -0.8(4) ?
    C17 C18 C19 C20 . . . . 1.1(5) ?
    C18 C19 C20 C15 . . . . -0.9(4) ?
    C16 C15 C20 C19 . . . . 0.3(3) ?
    S2 C15 C20 C19 . . . . -178.15(19) ?
    C8 C7 C21 N2 . . . . 93.9(2) ?
    N1 C7 C21 N2 . . . . -85.7(2) ?
    O3 C22 C23 C24 . . . . 32.6(4) ?
    N2 C22 C23 C24 . . . . -149.7(2) ?
    C8 C7 N1 C14 . . . . 2.10(18) ?
    C21 C7 N1 C14 . . . . -178.23(15) ?
    C8 C7 N1 S1 . . . . -179.39(12) ?
    C21 C7 N1 S1 . . . . 0.3(2) ?
    C13 C14 N1 C7 . . . . 178.38(18) ?
    C9 C14 N1 C7 . . . . -1.68(17) ?
    C13 C14 N1 S1 . . . . -0.2(3) ?
    C9 C14 N1 S1 . . . . 179.76(12) ?
    O3 C22 N2 C21 . . . . -3.8(3) ?
    C23 C22 N2 C21 . . . . 178.51(19) ?
    C7 C21 N2 C22 . . . . -132.61(19) ?
    C7 N1 S1 O2 . . . . 25.25(18) ?
    C14 N1 S1 O2 . . . . -156.46(14) ?
    C7 N1 S1 O1 . . . . 154.92(15) ?
    C14 N1 S1 O1 . . . . -26.79(16) ?
    C7 N1 S1 C1 . . . . -90.08(16) ?
    C14 N1 S1 C1 . . . . 88.21(15) ?
    C6 C1 S1 O2 . . . . -19.4(2) ?
    C2 C1 S1 O2 . . . . 161.21(16) ?
    C6 C1 S1 O1 . . . . -152.42(18) ?
    C2 C1 S1 O1 . . . . 28.22(19) ?
    C6 C1 S1 N1 . . . . 94.15(19) ?
    C2 C1 S1 N1 . . . . -85.20(17) ?
    C7 C8 S2 C15 . . . . -93.53(16) ?
    C9 C8 S2 C15 . . . . 88.13(15) ?
    C16 C15 S2 C8 . . . . 20.21(18) ?
    C20 C15 S2 C8 . . . . -161.43(16) ?
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
    _geom_hbond_publ_flag
    N2 H2A O2 . 0.86 2.52 2.939(2) 111 Y
    C6 H6 O2 . 0.93 2.57 2.925(3) 103 Y
    C13 H13 O1 . 0.93 2.37 2.921(3) 118 Y
    C21 H21A O2 . 0.97 2.43 2.849(3) 106 Y
    C21 H21B O3 . 0.97 2.38 2.767(2) 103 Y
    C18 H18 O2 4_465 0.93 2.52 3.317(3) 144 Y
    N2 H2A O3 4_566 0.86 2.15 2.899(2) 145 Y
    C16 H16 O3 4_566 0.93 2.60 3.416(3) 147 Y
    C10 H10 Cg2 1_655 0.93 2.81 3.658(2) 152 Y
    C5 H5 Cg4 3 0.93 2.91 3.788(4) 158 Y
