##############################################################################
###                                                                        ###
###        Electronic paper (Acta Crystallographica Section E)             ###
###                                                                        ###
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#                                                                            #
# 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     2009-10-22
_journal_date_accepted     2009-10-25
_journal_name_full     'Acta Crystallographica, Section E'
_journal_year     2009
_journal_volume     65
_journal_issue     11
_journal_page_first     o2906
_journal_page_last     o2906
_journal_paper_category     QO
_journal_coeditor_code     IS2478
_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
;
(2-Methyl-1-phenylsulfonyl-1H-indol-3-yl)phenylmethyl acetate
;
loop_
    _publ_author_name
    _publ_author_address
    'B. Saravanan'
;
Department of Research and Development
PRIST University
Vallam
Thanjavur 613 403
Tamil Nadu
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
;
(2-Methyl-1-phenylsulfonyl-1H-indol-3-yl)phenylmethyl acetate
;
_chemical_name_common     ?
_chemical_formula_moiety     'C24 H21 N O4 S'
_chemical_formula_sum     'C24 H21 N O4 S'
_chemical_formula_iupac     'C24 H21 N O4 S'
_chemical_formula_weight     419.48
_chemical_melting_point     ?
_symmetry_cell_setting     Monoclinic
_symmetry_space_group_name_H-M     ' P 21/n'
_symmetry_space_group_name_Hall     '-P 2yn'
loop_
    _symmetry_equiv_pos_as_xyz
    'x, y, z'
    '-x+1/2, y+1/2, -z+1/2'
    '-x, -y, -z'
    'x-1/2, -y-1/2, z-1/2'
_cell_length_a     14.3655(6)
_cell_length_b     8.3432(4)
_cell_length_c     18.6261(8)
_cell_angle_alpha     90.00
_cell_angle_beta     108.086(2)
_cell_angle_gamma     90.00
_cell_volume     2122.12(16)
_cell_formula_units_Z     4
_cell_measurement_reflns_used     6715
_cell_measurement_theta_min     2.32
_cell_measurement_theta_max     25.31
_cell_measurement_temperature     295(2)
_exptl_crystal_description     block
_exptl_crystal_colour     colourless
_exptl_crystal_size_max     0.28
_exptl_crystal_size_mid     0.24
_exptl_crystal_size_min     0.18
_exptl_crystal_density_diffrn     1.313
_exptl_crystal_density_meas     ?
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000     880
_exptl_absorpt_coefficient_mu     0.183
_exptl_absorpt_correction_type     'multi-scan'
_exptl_absorpt_process_details     '(SADABS; Sheldrick, 1996)'
_exptl_absorpt_correction_T_min     0.9506
_exptl_absorpt_correction_T_max     0.9678
_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     23327
_diffrn_reflns_av_R_equivalents     0.0430
_diffrn_reflns_av_sigmaI/netI     0.0353
_diffrn_reflns_theta_min     2.15
_diffrn_reflns_theta_max     27.37
_diffrn_reflns_theta_full     25.00
_diffrn_measured_fraction_theta_max     0.977
_diffrn_measured_fraction_theta_full     0.990
_diffrn_reflns_limit_h_min     -18
_diffrn_reflns_limit_h_max     18
_diffrn_reflns_limit_k_min     -9
_diffrn_reflns_limit_k_max     10
_diffrn_reflns_limit_l_min     -23
_diffrn_reflns_limit_l_max     24
_diffrn_standards_number     0
_diffrn_standards_interval_count     ?
_diffrn_standards_interval_time     0
_diffrn_standards_decay_%     ?
_refine_special_details
;
;
_reflns_number_total     4712
_reflns_number_gt     3030
_reflns_threshold_expression     I>2σ(I)
_refine_ls_structure_factor_coef     Fsqd
_refine_ls_matrix_type     full
_refine_ls_R_factor_all     0.0853
_refine_ls_R_factor_gt     0.0474
_refine_ls_wR_factor_gt     0.1181
_refine_ls_wR_factor_ref     0.1456
_refine_ls_goodness_of_fit_ref     1.009
_refine_ls_restrained_S_all     1.010
_refine_ls_number_reflns     4712
_refine_ls_number_parameters     273
_refine_ls_number_restraints     2
_refine_ls_hydrogen_treatment     constr
_refine_ls_weighting_scheme     calc
_refine_ls_weighting_details
         'calc w=1/[σ²(Fo²)+(0.0657P)²+0.8170P] 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     0.261
_refine_diff_density_min     -0.351
_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 0.39968(15) 0.2073(3) 0.58199(12) 0.0515(5) Uani d . 1 . .
    C C2 0.49717(19) 0.1911(4) 0.58978(19) 0.0807(8) Uani d . 1 . .
    H H2 0.5361 0.2802 0.5897 0.097 Uiso calc R 1 . .
    C C3 0.5362(2) 0.0363(4) 0.5978(2) 0.0976(10) Uani d U 1 . .
    H H3 0.6024 0.0216 0.6039 0.117 Uiso calc R 1 . .
    C C4 0.4786(2) -0.0927(4) 0.59684(17) 0.0836(8) Uani d U 1 . .
    H H4 0.5056 -0.1949 0.6014 0.100 Uiso calc R 1 . .
    C C5 0.3827(2) -0.0755(3) 0.58934(16) 0.0741(7) Uani d . 1 . .
    H H5 0.3439 -0.1652 0.5885 0.089 Uiso calc R 1 . .
    C C6 0.34286(18) 0.0747(3) 0.58297(14) 0.0645(7) Uani d . 1 . .
    H H6 0.2772 0.0875 0.5793 0.077 Uiso calc R 1 . .
    C C7 0.15867(14) 0.3154(3) 0.49542(11) 0.0430(5) Uani d . 1 . .
    C C8 0.11839(14) 0.2508(2) 0.42695(11) 0.0416(5) Uani d . 1 . .
    C C9 0.18128(14) 0.2795(3) 0.38139(11) 0.0448(5) Uani d . 1 . .
    C C10 0.17326(19) 0.2446(3) 0.30680(13) 0.0623(6) Uani d . 1 . .
    H H10 0.1193 0.1894 0.2762 0.075 Uiso calc R 1 . .
    C C11 0.2471(2) 0.2937(4) 0.27933(16) 0.0780(8) Uani d . 1 . .
    H H11 0.2429 0.2711 0.2295 0.094 Uiso calc R 1 . .
    C C12 0.3271(2) 0.3760(4) 0.32454(18) 0.0768(8) Uani d . 1 . .
    H H12 0.3758 0.4084 0.3044 0.092 Uiso calc R 1 . .
    C C13 0.33684(17) 0.4113(3) 0.39800(16) 0.0624(7) Uani d . 1 . .
    H H13 0.3913 0.4662 0.4283 0.075 Uiso calc R 1 . .
    C C14 0.26243(14) 0.3622(2) 0.42576(12) 0.0450(5) Uani d . 1 . .
    C C15 0.11753(18) 0.3291(4) 0.55899(14) 0.0671(7) Uani d . 1 . .
    H H15A 0.0505 0.2942 0.5427 0.101 Uiso calc R 1 . .
    H H15B 0.1207 0.4388 0.5752 0.101 Uiso calc R 1 . .
    H H15C 0.1547 0.2633 0.6002 0.101 Uiso calc R 1 . .
    C C16 0.02422(14) 0.1601(3) 0.40188(11) 0.0441(5) Uani d . 1 . .
    H H16 -0.0023 0.1524 0.4443 0.053 Uiso calc R 1 . .
    C C17 0.03687(14) -0.0071(3) 0.37520(12) 0.0462(5) Uani d . 1 . .
    C C18 0.10644(19) -0.1056(3) 0.42217(16) 0.0698(7) Uani d . 1 . .
    H H18 0.1445 -0.0681 0.4691 0.084 Uiso calc R 1 . .
    C C19 0.1201(2) -0.2590(4) 0.4002(2) 0.0888(10) Uani d . 1 . .
    H H19 0.1675 -0.3240 0.4324 0.107 Uiso calc R 1 . .
    C C20 0.0652(3) -0.3164(4) 0.3322(2) 0.0871(9) Uani d . 1 . .
    H H20 0.0751 -0.4199 0.3175 0.105 Uiso calc R 1 . .
    C C21 -0.0047(2) -0.2208(4) 0.28573(17) 0.0763(8) Uani d . 1 . .
    H H21 -0.0434 -0.2600 0.2393 0.092 Uiso calc R 1 . .
    C C22 -0.01860(17) -0.0670(3) 0.30661(13) 0.0570(6) Uani d . 1 . .
    H H22 -0.0661 -0.0028 0.2740 0.068 Uiso calc R 1 . .
    C C23 -0.13810(17) 0.2461(4) 0.33675(15) 0.0638(7) Uani d . 1 . .
    C C24 -0.1970(2) 0.3458(4) 0.27301(16) 0.0905(10) Uani d . 1 . .
    H H24A -0.2652 0.3353 0.2684 0.136 Uiso calc R 1 . .
    H H24B -0.1863 0.3107 0.2271 0.136 Uiso calc R 1 . .
    H H24C -0.1777 0.4559 0.2822 0.136 Uiso calc R 1 . .
    N N1 0.24997(11) 0.3880(2) 0.49744(10) 0.0460(4) Uani d . 1 . .
    O O1 0.41254(12) 0.5105(2) 0.55926(11) 0.0776(6) Uani d . 1 . .
    O O2 0.31180(12) 0.4240(2) 0.63643(10) 0.0722(5) Uani d U 1 . .
    O O3 -0.04306(10) 0.25213(18) 0.34207(8) 0.0521(4) Uani d . 1 . .
    O O4 -0.16788(13) 0.1681(4) 0.37807(14) 0.1077(8) Uani d . 1 . .
    S S1 0.34717(4) 0.39792(7) 0.57453(3) 0.0550(2) Uani d U 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 C2 . 1.369(3) ?
    C1 C6 . 1.378(3) ?
    C1 S1 . 1.747(2) ?
    C2 C3 . 1.398(4) ?
    C2 H2 . 0.9300 ?
    C3 C4 . 1.354(5) ?
    C3 H3 . 0.9300 ?
    C4 C5 . 1.349(4) ?
    C4 H4 . 0.9300 ?
    C5 C6 . 1.368(4) ?
    C5 H5 . 0.9300 ?
    C6 H6 . 0.9300 ?
    C7 C8 . 1.339(3) ?
    C7 N1 . 1.434(3) ?
    C7 C15 . 1.483(3) ?
    C8 C9 . 1.438(3) ?
    C8 C16 . 1.493(3) ?
    C9 C14 . 1.386(3) ?
    C9 C10 . 1.389(3) ?
    C10 C11 . 1.375(4) ?
    C10 H10 . 0.9300 ?
    C11 C12 . 1.379(4) ?
    C11 H11 . 0.9300 ?
    C12 C13 . 1.364(4) ?
    C12 H12 . 0.9300 ?
    C13 C14 . 1.386(3) ?
    C13 H13 . 0.9300 ?
    C14 N1 . 1.418(3) ?
    C15 H15A . 0.9600 ?
    C15 H15B . 0.9600 ?
    C15 H15C . 0.9600 ?
    C16 O3 . 1.448(2) ?
    C16 C17 . 1.510(3) ?
    C16 H16 . 0.9800 ?
    C17 C22 . 1.373(3) ?
    C17 C18 . 1.377(3) ?
    C18 C19 . 1.376(4) ?
    C18 H18 . 0.9300 ?
    C19 C20 . 1.354(5) ?
    C19 H19 . 0.9300 ?
    C20 C21 . 1.362(4) ?
    C20 H20 . 0.9300 ?
    C21 C22 . 1.373(4) ?
    C21 H21 . 0.9300 ?
    C22 H22 . 0.9300 ?
    C23 O4 . 1.184(3) ?
    C23 O3 . 1.339(3) ?
    C23 C24 . 1.481(4) ?
    C24 H24A . 0.9600 ?
    C24 H24B . 0.9600 ?
    C24 H24C . 0.9600 ?
    N1 S1 . 1.6653(17) ?
    O1 S1 . 1.4181(18) ?
    O2 S1 . 1.4137(19) ?
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
    C2 C1 C6 . . 120.7(2) ?
    C2 C1 S1 . . 120.0(2) ?
    C6 C1 S1 . . 119.25(18) ?
    C1 C2 C3 . . 117.7(3) ?
    C1 C2 H2 . . 121.1 ?
    C3 C2 H2 . . 121.1 ?
    C4 C3 C2 . . 120.7(3) ?
    C4 C3 H3 . . 119.7 ?
    C2 C3 H3 . . 119.7 ?
    C5 C4 C3 . . 121.1(3) ?
    C5 C4 H4 . . 119.4 ?
    C3 C4 H4 . . 119.4 ?
    C4 C5 C6 . . 119.5(3) ?
    C4 C5 H5 . . 120.2 ?
    C6 C5 H5 . . 120.2 ?
    C5 C6 C1 . . 120.2(2) ?
    C5 C6 H6 . . 119.9 ?
    C1 C6 H6 . . 119.9 ?
    C8 C7 N1 . . 108.42(17) ?
    C8 C7 C15 . . 129.05(19) ?
    N1 C7 C15 . . 122.29(18) ?
    C7 C8 C9 . . 109.27(18) ?
    C7 C8 C16 . . 125.70(18) ?
    C9 C8 C16 . . 125.02(18) ?
    C14 C9 C10 . . 119.6(2) ?
    C14 C9 C8 . . 107.29(18) ?
    C10 C9 C8 . . 133.1(2) ?
    C11 C10 C9 . . 118.4(3) ?
    C11 C10 H10 . . 120.8 ?
    C9 C10 H10 . . 120.8 ?
    C10 C11 C12 . . 121.0(3) ?
    C10 C11 H11 . . 119.5 ?
    C12 C11 H11 . . 119.5 ?
    C13 C12 C11 . . 121.8(2) ?
    C13 C12 H12 . . 119.1 ?
    C11 C12 H12 . . 119.1 ?
    C12 C13 C14 . . 117.4(2) ?
    C12 C13 H13 . . 121.3 ?
    C14 C13 H13 . . 121.3 ?
    C9 C14 C13 . . 121.9(2) ?
    C9 C14 N1 . . 107.96(17) ?
    C13 C14 N1 . . 130.1(2) ?
    C7 C15 H15A . . 109.5 ?
    C7 C15 H15B . . 109.5 ?
    H15A C15 H15B . . 109.5 ?
    C7 C15 H15C . . 109.5 ?
    H15A C15 H15C . . 109.5 ?
    H15B C15 H15C . . 109.5 ?
    O3 C16 C8 . . 107.17(17) ?
    O3 C16 C17 . . 110.88(16) ?
    C8 C16 C17 . . 112.41(17) ?
    O3 C16 H16 . . 108.8 ?
    C8 C16 H16 . . 108.8 ?
    C17 C16 H16 . . 108.8 ?
    C22 C17 C18 . . 118.1(2) ?
    C22 C17 C16 . . 123.24(19) ?
    C18 C17 C16 . . 118.7(2) ?
    C19 C18 C17 . . 120.5(3) ?
    C19 C18 H18 . . 119.7 ?
    C17 C18 H18 . . 119.7 ?
    C20 C19 C18 . . 120.8(3) ?
    C20 C19 H19 . . 119.6 ?
    C18 C19 H19 . . 119.6 ?
    C19 C20 C21 . . 119.2(3) ?
    C19 C20 H20 . . 120.4 ?
    C21 C20 H20 . . 120.4 ?
    C20 C21 C22 . . 120.7(3) ?
    C20 C21 H21 . . 119.6 ?
    C22 C21 H21 . . 119.6 ?
    C21 C22 C17 . . 120.7(2) ?
    C21 C22 H22 . . 119.6 ?
    C17 C22 H22 . . 119.6 ?
    O4 C23 O3 . . 122.6(2) ?
    O4 C23 C24 . . 126.7(3) ?
    O3 C23 C24 . . 110.7(3) ?
    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 ?
    C14 N1 C7 . . 107.05(16) ?
    C14 N1 S1 . . 120.16(13) ?
    C7 N1 S1 . . 123.97(14) ?
    C23 O3 C16 . . 117.29(19) ?
    O2 S1 O1 . . 119.30(12) ?
    O2 S1 N1 . . 107.07(10) ?
    O1 S1 N1 . . 106.87(10) ?
    O2 S1 C1 . . 109.33(11) ?
    O1 S1 C1 . . 108.81(11) ?
    N1 S1 C1 . . 104.41(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
    C6 C1 C2 C3 . . . . 0.7(4) ?
    S1 C1 C2 C3 . . . . 178.1(2) ?
    C1 C2 C3 C4 . . . . 0.8(5) ?
    C2 C3 C4 C5 . . . . -1.1(5) ?
    C3 C4 C5 C6 . . . . -0.3(5) ?
    C4 C5 C6 C1 . . . . 1.9(4) ?
    C2 C1 C6 C5 . . . . -2.1(4) ?
    S1 C1 C6 C5 . . . . -179.5(2) ?
    N1 C7 C8 C9 . . . . -0.4(2) ?
    C15 C7 C8 C9 . . . . 174.1(2) ?
    N1 C7 C8 C16 . . . . 178.36(18) ?
    C15 C7 C8 C16 . . . . -7.1(4) ?
    C7 C8 C9 C14 . . . . 0.9(2) ?
    C16 C8 C9 C14 . . . . -177.81(19) ?
    C7 C8 C9 C10 . . . . -177.2(2) ?
    C16 C8 C9 C10 . . . . 4.0(4) ?
    C14 C9 C10 C11 . . . . 0.1(4) ?
    C8 C9 C10 C11 . . . . 178.1(2) ?
    C9 C10 C11 C12 . . . . -0.2(4) ?
    C10 C11 C12 C13 . . . . 0.4(5) ?
    C11 C12 C13 C14 . . . . -0.5(4) ?
    C10 C9 C14 C13 . . . . -0.3(3) ?
    C8 C9 C14 C13 . . . . -178.72(19) ?
    C10 C9 C14 N1 . . . . 177.35(19) ?
    C8 C9 C14 N1 . . . . -1.1(2) ?
    C12 C13 C14 C9 . . . . 0.4(3) ?
    C12 C13 C14 N1 . . . . -176.6(2) ?
    C7 C8 C16 O3 . . . . 115.6(2) ?
    C9 C8 C16 O3 . . . . -65.9(2) ?
    C7 C8 C16 C17 . . . . -122.4(2) ?
    C9 C8 C16 C17 . . . . 56.2(3) ?
    O3 C16 C17 C22 . . . . -7.9(3) ?
    C8 C16 C17 C22 . . . . -127.9(2) ?
    O3 C16 C17 C18 . . . . 173.0(2) ?
    C8 C16 C17 C18 . . . . 53.1(3) ?
    C22 C17 C18 C19 . . . . 0.6(4) ?
    C16 C17 C18 C19 . . . . 179.7(2) ?
    C17 C18 C19 C20 . . . . -0.3(5) ?
    C18 C19 C20 C21 . . . . -0.5(5) ?
    C19 C20 C21 C22 . . . . 1.1(5) ?
    C20 C21 C22 C17 . . . . -0.8(4) ?
    C18 C17 C22 C21 . . . . -0.1(3) ?
    C16 C17 C22 C21 . . . . -179.1(2) ?
    C9 C14 N1 C7 . . . . 0.9(2) ?
    C13 C14 N1 C7 . . . . 178.2(2) ?
    C9 C14 N1 S1 . . . . 149.55(15) ?
    C13 C14 N1 S1 . . . . -33.1(3) ?
    C8 C7 N1 C14 . . . . -0.3(2) ?
    C15 C7 N1 C14 . . . . -175.3(2) ?
    C8 C7 N1 S1 . . . . -147.47(16) ?
    C15 C7 N1 S1 . . . . 37.6(3) ?
    O4 C23 O3 C16 . . . . -0.8(4) ?
    C24 C23 O3 C16 . . . . -179.9(2) ?
    C8 C16 O3 C23 . . . . -146.89(19) ?
    C17 C16 O3 C23 . . . . 90.1(2) ?
    C14 N1 S1 O2 . . . . -179.98(16) ?
    C7 N1 S1 O2 . . . . -36.81(19) ?
    C14 N1 S1 O1 . . . . 51.11(18) ?
    C7 N1 S1 O1 . . . . -165.73(17) ?
    C14 N1 S1 C1 . . . . -64.10(17) ?
    C7 N1 S1 C1 . . . . 79.06(18) ?
    C2 C1 S1 O2 . . . . -117.5(2) ?
    C6 C1 S1 O2 . . . . 59.9(2) ?
    C2 C1 S1 O1 . . . . 14.3(3) ?
    C6 C1 S1 O1 . . . . -168.25(19) ?
    C2 C1 S1 N1 . . . . 128.2(2) ?
    C6 C1 S1 N1 . . . . -54.4(2) ?
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
    C13 H13 O1 . 0.93 2.39 2.977(4) 121 Y
    C24 H24B O2 4_565 0.96 2.58 3.429(4) 147 Y
    C15 H15A Cg1 3_556 0.96 2.97 3.590(3) 124 Y
