##############################################################################
###                                                                        ###
###        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     2010-05-15
_journal_date_accepted     2010-05-25
_journal_name_full     'Acta Crystallographica, Section E'
_journal_year     2010
_journal_volume     66
_journal_issue      6
_journal_page_first     o1509
_journal_page_last     o1509
_journal_paper_category     QO
_journal_coeditor_code     IS2550
_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     'manivan1948@yahoo.com'
_publ_contact_author_fax     ?
_publ_contact_author_phone     '04362241324'
_publ_section_title
;\
Diethyl
2-{[3-(2,4,6-trimethylbenzyl)-1-phenylsulfonyl-1H-indol-2-yl]\
methylidene}propanedioate
;
loop_
    _publ_author_name
    _publ_author_address
    'B. Saravanan'
;
Department of Physics
J. J. College of Arts and Science
Pudukkottai 622 422
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
;
Diethyl 2-{[3-(2,4,6-trimethylbenzyl)-1-phenylsulfonyl-
1H-indol-2-yl]methylidene}propanedioate
;
_chemical_name_common     ?
_chemical_formula_moiety     'C32 H33 N O6 S'
_chemical_formula_sum     'C32 H33 N O6 S'
_chemical_formula_iupac     'C32 H33 N O6 S'
_chemical_formula_weight     559.65
_chemical_melting_point     ?
_symmetry_cell_setting     triclinic
_symmetry_space_group_name_H-M     'P -1'
_symmetry_space_group_name_Hall     '-P 1'
loop_
    _symmetry_equiv_pos_as_xyz
    'x, y, z'
    '-x, -y, -z'
_cell_length_a     8.5103(4)
_cell_length_b     8.9540(4)
_cell_length_c     19.6546(10)
_cell_angle_alpha     78.456(3)
_cell_angle_beta     87.236(4)
_cell_angle_gamma     86.736(3)
_cell_volume     1463.99(12)
_cell_formula_units_Z     2
_cell_measurement_reflns_used     7772
_cell_measurement_theta_min     2.4
_cell_measurement_theta_max     24.3
_cell_measurement_temperature     295(2)
_exptl_crystal_description     'block'
_exptl_crystal_colour     'colourless'
_exptl_crystal_size_max     0.22
_exptl_crystal_size_mid     0.18
_exptl_crystal_size_min     0.16
_exptl_crystal_density_diffrn     1.270
_exptl_crystal_density_meas     ?
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000     592
_exptl_absorpt_coefficient_mu     0.155
_exptl_absorpt_correction_type     multi-scan
_exptl_absorpt_process_details     '(SADABS; Sheldrick, 1996)'
_exptl_absorpt_correction_T_min     0.967
_exptl_absorpt_correction_T_max     0.976
_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     26660
_diffrn_reflns_av_R_equivalents     0.0420
_diffrn_reflns_av_sigmaI/netI     0.0396
_diffrn_reflns_theta_min     1.06
_diffrn_reflns_theta_max     28.54
_diffrn_reflns_theta_full     28.54
_diffrn_measured_fraction_theta_max     0.986
_diffrn_measured_fraction_theta_full     0.986
_diffrn_reflns_limit_h_min     -11
_diffrn_reflns_limit_h_max     10
_diffrn_reflns_limit_k_min     -11
_diffrn_reflns_limit_k_max     11
_diffrn_reflns_limit_l_min     -26
_diffrn_reflns_limit_l_max     22
_diffrn_standards_number     0
_diffrn_standards_interval_count     0
_diffrn_standards_interval_time     0
_diffrn_standards_decay_%     ?
_reflns_number_total     7349
_reflns_number_gt     4328
_reflns_threshold_expression     I>2sigma(I)
_refine_ls_structure_factor_coef     Fsqd
_refine_ls_matrix_type     full
_refine_ls_R_factor_all     0.1065
_refine_ls_R_factor_gt     0.0624
_refine_ls_wR_factor_gt     0.1738
_refine_ls_wR_factor_ref     0.2112
_refine_ls_goodness_of_fit_ref     1.026
_refine_ls_restrained_S_all     1.047
_refine_ls_number_reflns     7349
_refine_ls_number_parameters     370
_refine_ls_number_restraints     2
_refine_ls_hydrogen_treatment     mixed
_refine_ls_weighting_scheme     calc
_refine_ls_weighting_details
         'calc w=1/[σ²(Fo²)+(0.1050P)²+0.4069P] 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     0.417
_refine_diff_density_min     -0.309
_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
    S S1 -0.00108(7) 0.35985(9) 0.37321(3) 0.0626(2) Uani d . 1 . .
    O O1 -0.0678(2) 0.4651(3) 0.41334(11) 0.0837(6) Uani d . 1 . .
    O O2 -0.0971(2) 0.2939(3) 0.33112(10) 0.0790(6) Uani d . 1 . .
    O O3 -0.0750(3) 0.2569(3) 0.11855(14) 0.1099(9) Uani d . 1 . .
    O O4 -0.1997(3) 0.6190(3) 0.21742(15) 0.1050(8) Uani d . 1 . .
    O O5 -0.1945(3) 0.4863(3) 0.08992(14) 0.1139(9) Uani d . 1 . .
    O O6 0.0438(3) 0.6904(2) 0.18672(12) 0.0852(6) Uani d . 1 . .
    N N1 0.1367(2) 0.4543(2) 0.31990(10) 0.0526(5) Uani d . 1 . .
    C C1 0.1061(3) 0.2144(3) 0.42788(13) 0.0598(6) Uani d . 1 . .
    C C2 0.1303(4) 0.2243(4) 0.49532(16) 0.0859(9) Uani d . 1 . .
    H H2 0.0909 0.3089 0.5126 0.103 Uiso calc R 1 . .
    C C3 0.2130(5) 0.1083(5) 0.5370(2) 0.1025(12) Uani d . 1 . .
    H H3 0.2274 0.1134 0.5831 0.123 Uiso calc R 1 . .
    C C4 0.2739(5) -0.0135(5) 0.5118(2) 0.1069(13) Uani d . 1 . .
    H H4 0.3293 -0.0919 0.5406 0.128 Uiso calc R 1 . .
    C C5 0.2542(6) -0.0217(4) 0.4438(3) 0.1226(16) Uani d . 1 . .
    H H5 0.2988 -0.1040 0.4261 0.147 Uiso calc R 1 . .
    C C6 0.1677(5) 0.0930(3) 0.40152(18) 0.0889(10) Uani d . 1 . .
    H H6 0.1518 0.0873 0.3556 0.107 Uiso calc R 1 . .
    C C7 0.2050(3) 0.3920(3) 0.26267(12) 0.0489(5) Uani d . 1 . .
    C C8 0.3634(3) 0.4001(2) 0.26078(12) 0.0487(5) Uani d . 1 . .
    C C9 0.4031(3) 0.4704(2) 0.31715(12) 0.0490(5) Uani d . 1 . .
    C C10 0.5466(3) 0.5094(3) 0.33863(15) 0.0623(6) Uani d . 1 . .
    H H10 0.6403 0.4902 0.3148 0.075 Uiso calc R 1 . .
    C C11 0.5468(4) 0.5764(3) 0.39536(16) 0.0722(8) Uani d . 1 . .
    H H11 0.6416 0.6032 0.4102 0.087 Uiso calc R 1 . .
    C C12 0.4072(4) 0.6049(3) 0.43112(16) 0.0721(8) Uani d . 1 . .
    H H12 0.4106 0.6489 0.4700 0.087 Uiso calc R 1 . .
    C C13 0.2652(3) 0.5699(3) 0.41068(14) 0.0653(7) Uani d . 1 . .
    H H13 0.1721 0.5906 0.4346 0.078 Uiso calc R 1 . .
    C C14 0.2644(3) 0.5025(3) 0.35296(12) 0.0503(5) Uani d . 1 . .
    C C15 0.1071(3) 0.3562(3) 0.20960(13) 0.0563(6) Uani d . 1 . .
    C C16 -0.0135(3) 0.4425(3) 0.18005(13) 0.0592(6) Uani d . 1 . .
    C C17 -0.0687(4) 0.5916(3) 0.19722(14) 0.0671(7) Uani d . 1 . .
    C C18 0.0018(6) 0.8430(4) 0.1979(2) 0.1203(15) Uani d D 1 . .
    H H19A -0.1097 0.8655 0.1904 0.144 Uiso calc R 1 . .
    H H19B 0.0600 0.9163 0.1644 0.144 Uiso calc R 1 . .
    C C19 0.0364(8) 0.8585(6) 0.2684(3) 0.161(2) Uani d D 1 . .
    H H66A -0.0292 0.7935 0.3014 0.241 Uiso calc R 1 . .
    H H66B 0.0159 0.9626 0.2730 0.241 Uiso calc R 1 . .
    H H66C 0.1451 0.8294 0.2769 0.241 Uiso calc R 1 . .
    C C20 -0.1044(4) 0.4002(4) 0.12446(16) 0.0763(8) Uani d . 1 . .
    C C21 -0.1577(6) 0.2046(7) 0.0635(2) 0.1310(17) Uani d D 1 . .
    H H21A -0.1874 0.0999 0.0792 0.157 Uiso calc R 1 . .
    H H21B -0.2520 0.2685 0.0512 0.157 Uiso calc R 1 . .
    C C22 -0.0463(8) 0.2163(10) 0.0041(3) 0.191(3) Uani d D 1 . .
    H H33A 0.0557 0.1769 0.0198 0.287 Uiso calc R 1 . .
    H H33B -0.0402 0.3214 -0.0185 0.287 Uiso calc R 1 . .
    H H33C -0.0812 0.1584 -0.0280 0.287 Uiso calc R 1 . .
    C C23 0.4831(3) 0.3629(3) 0.20674(15) 0.0629(7) Uani d . 1 . .
    H H23A 0.5870 0.3602 0.2253 0.076 Uiso calc R 1 . .
    H H23B 0.4785 0.4456 0.1665 0.076 Uiso calc R 1 . .
    C C24 0.4654(3) 0.2139(3) 0.18243(12) 0.0514(5) Uani d . 1 . .
    C C25 0.4139(3) 0.2122(3) 0.11623(12) 0.0545(6) Uani d . 1 . .
    C C26 0.4067(3) 0.0728(3) 0.09579(14) 0.0637(7) Uani d . 1 . .
    H H26 0.3716 0.0719 0.0518 0.076 Uiso calc R 1 . .
    C C27 0.4493(3) -0.0634(3) 0.13816(16) 0.0683(7) Uani d . 1 . .
    C C28 0.5004(4) -0.0589(3) 0.20301(16) 0.0722(8) Uani d . 1 . .
    H H28 0.5302 -0.1500 0.2324 0.087 Uiso calc R 1 . .
    C C29 0.5091(3) 0.0768(3) 0.22612(13) 0.0606(6) Uani d . 1 . .
    C C30 0.3701(4) 0.3567(3) 0.06561(15) 0.0847(9) Uani d . 1 . .
    H H30A 0.4612 0.4166 0.0538 0.127 Uiso calc R 1 . .
    H H30B 0.2894 0.4142 0.0865 0.127 Uiso calc R 1 . .
    H H30C 0.3319 0.3315 0.0244 0.127 Uiso calc R 1 . .
    C C31 0.4440(5) -0.2144(4) 0.1150(2) 0.1061(13) Uani d . 1 . .
    H H31A 0.5475 -0.2632 0.1164 0.159 Uiso calc R 1 . .
    H H31B 0.4078 -0.1970 0.0685 0.159 Uiso calc R 1 . .
    H H31C 0.3732 -0.2789 0.1456 0.159 Uiso calc R 1 . .
    C C32 0.5710(5) 0.0727(5) 0.29715(17) 0.0964(11) Uani d . 1 . .
    H H32A 0.5875 -0.0314 0.3207 0.145 Uiso calc R 1 . .
    H H32B 0.4960 0.1244 0.3236 0.145 Uiso calc R 1 . .
    H H32C 0.6690 0.1227 0.2924 0.145 Uiso calc R 1 . .
    H H15 0.143(4) 0.268(4) 0.1932(16) 0.085(9) Uiso 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
    S1 O2 . 1.420(2) ?
    S1 O1 . 1.424(2) ?
    S1 N1 . 1.682(2) ?
    S1 C1 . 1.755(3) ?
    O3 C20 . 1.320(4) ?
    O3 C21 . 1.483(4) ?
    O4 C17 . 1.194(4) ?
    O5 C20 . 1.190(4) ?
    O6 C17 . 1.321(4) ?
    O6 C18 . 1.449(4) ?
    N1 C14 . 1.422(3) ?
    N1 C7 . 1.438(3) ?
    C1 C6 . 1.363(4) ?
    C1 C2 . 1.372(4) ?
    C2 C3 . 1.370(5) ?
    C2 H2 . 0.9300 ?
    C3 C4 . 1.354(6) ?
    C3 H3 . 0.9300 ?
    C4 C5 . 1.371(6) ?
    C4 H4 . 0.9300 ?
    C5 C6 . 1.386(5) ?
    C5 H5 . 0.9300 ?
    C6 H6 . 0.9300 ?
    C7 C8 . 1.353(3) ?
    C7 C15 . 1.460(3) ?
    C8 C9 . 1.441(3) ?
    C8 C23 . 1.508(3) ?
    C9 C14 . 1.391(3) ?
    C9 C10 . 1.396(3) ?
    C10 C11 . 1.368(4) ?
    C10 H10 . 0.9300 ?
    C11 C12 . 1.389(4) ?
    C11 H11 . 0.9300 ?
    C12 C13 . 1.364(4) ?
    C12 H12 . 0.9300 ?
    C13 C14 . 1.388(3) ?
    C13 H13 . 0.9300 ?
    C15 C16 . 1.332(4) ?
    C15 H15 . 0.94(3) ?
    C16 C17 . 1.487(4) ?
    C16 C20 . 1.488(4) ?
    C18 C19 . 1.465(5) ?
    C18 H19A . 0.9700 ?
    C18 H19B . 0.9700 ?
    C19 H66A . 0.9600 ?
    C19 H66B . 0.9600 ?
    C19 H66C . 0.9600 ?
    C21 C22 . 1.458(5) ?
    C21 H21A . 0.9700 ?
    C21 H21B . 0.9700 ?
    C22 H33A . 0.9600 ?
    C22 H33B . 0.9600 ?
    C22 H33C . 0.9600 ?
    C23 C24 . 1.522(3) ?
    C23 H23A . 0.9700 ?
    C23 H23B . 0.9700 ?
    C24 C29 . 1.392(3) ?
    C24 C25 . 1.396(3) ?
    C25 C26 . 1.391(3) ?
    C25 C30 . 1.506(4) ?
    C26 C27 . 1.373(4) ?
    C26 H26 . 0.9300 ?
    C27 C28 . 1.375(4) ?
    C27 C31 . 1.514(4) ?
    C28 C29 . 1.387(4) ?
    C28 H28 . 0.9300 ?
    C29 C32 . 1.509(4) ?
    C30 H30A . 0.9600 ?
    C30 H30B . 0.9600 ?
    C30 H30C . 0.9600 ?
    C31 H31A . 0.9600 ?
    C31 H31B . 0.9600 ?
    C31 H31C . 0.9600 ?
    C32 H32A . 0.9600 ?
    C32 H32B . 0.9600 ?
    C32 H32C . 0.9600 ?
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 . . 120.54(13) ?
    O2 S1 N1 . . 106.83(11) ?
    O1 S1 N1 . . 105.76(13) ?
    O2 S1 C1 . . 109.32(13) ?
    O1 S1 C1 . . 108.79(13) ?
    N1 S1 C1 . . 104.36(11) ?
    C20 O3 C21 . . 116.6(3) ?
    C17 O6 C18 . . 117.1(3) ?
    C14 N1 C7 . . 106.24(18) ?
    C14 N1 S1 . . 115.80(16) ?
    C7 N1 S1 . . 120.08(16) ?
    C6 C1 C2 . . 120.7(3) ?
    C6 C1 S1 . . 118.6(2) ?
    C2 C1 S1 . . 120.7(2) ?
    C3 C2 C1 . . 119.4(3) ?
    C3 C2 H2 . . 120.3 ?
    C1 C2 H2 . . 120.3 ?
    C4 C3 C2 . . 120.6(4) ?
    C4 C3 H3 . . 119.7 ?
    C2 C3 H3 . . 119.7 ?
    C3 C4 C5 . . 120.2(4) ?
    C3 C4 H4 . . 119.9 ?
    C5 C4 H4 . . 119.9 ?
    C4 C5 C6 . . 119.7(4) ?
    C4 C5 H5 . . 120.1 ?
    C6 C5 H5 . . 120.1 ?
    C1 C6 C5 . . 119.3(3) ?
    C1 C6 H6 . . 120.4 ?
    C5 C6 H6 . . 120.4 ?
    C8 C7 N1 . . 109.75(19) ?
    C8 C7 C15 . . 128.0(2) ?
    N1 C7 C15 . . 121.3(2) ?
    C7 C8 C9 . . 107.7(2) ?
    C7 C8 C23 . . 128.9(2) ?
    C9 C8 C23 . . 123.0(2) ?
    C14 C9 C10 . . 119.5(2) ?
    C14 C9 C8 . . 108.2(2) ?
    C10 C9 C8 . . 132.3(2) ?
    C11 C10 C9 . . 118.7(3) ?
    C11 C10 H10 . . 120.6 ?
    C9 C10 H10 . . 120.6 ?
    C10 C11 C12 . . 120.8(3) ?
    C10 C11 H11 . . 119.6 ?
    C12 C11 H11 . . 119.6 ?
    C13 C12 C11 . . 121.7(3) ?
    C13 C12 H12 . . 119.1 ?
    C11 C12 H12 . . 119.1 ?
    C12 C13 C14 . . 117.7(3) ?
    C12 C13 H13 . . 121.1 ?
    C14 C13 H13 . . 121.1 ?
    C13 C14 C9 . . 121.5(2) ?
    C13 C14 N1 . . 130.4(2) ?
    C9 C14 N1 . . 108.11(19) ?
    C16 C15 C7 . . 126.1(2) ?
    C16 C15 H15 . . 120.2(19) ?
    C7 C15 H15 . . 113.4(19) ?
    C15 C16 C17 . . 124.2(2) ?
    C15 C16 C20 . . 122.8(3) ?
    C17 C16 C20 . . 113.0(2) ?
    O4 C17 O6 . . 124.2(3) ?
    O4 C17 C16 . . 123.9(3) ?
    O6 C17 C16 . . 112.0(2) ?
    O6 C18 C19 . . 111.3(4) ?
    O6 C18 H19A . . 109.4 ?
    C19 C18 H19A . . 109.4 ?
    O6 C18 H19B . . 109.4 ?
    C19 C18 H19B . . 109.4 ?
    H19A C18 H19B . . 108.0 ?
    C18 C19 H66A . . 109.5 ?
    C18 C19 H66B . . 109.5 ?
    H66A C19 H66B . . 109.5 ?
    C18 C19 H66C . . 109.5 ?
    H66A C19 H66C . . 109.5 ?
    H66B C19 H66C . . 109.5 ?
    O5 C20 O3 . . 124.2(3) ?
    O5 C20 C16 . . 123.4(3) ?
    O3 C20 C16 . . 112.5(3) ?
    C22 C21 O3 . . 105.9(4) ?
    C22 C21 H21A . . 110.5 ?
    O3 C21 H21A . . 110.5 ?
    C22 C21 H21B . . 110.5 ?
    O3 C21 H21B . . 110.5 ?
    H21A C21 H21B . . 108.7 ?
    C21 C22 H33A . . 109.5 ?
    C21 C22 H33B . . 109.5 ?
    H33A C22 H33B . . 109.5 ?
    C21 C22 H33C . . 109.5 ?
    H33A C22 H33C . . 109.5 ?
    H33B C22 H33C . . 109.5 ?
    C8 C23 C24 . . 116.5(2) ?
    C8 C23 H23A . . 108.2 ?
    C24 C23 H23A . . 108.2 ?
    C8 C23 H23B . . 108.2 ?
    C24 C23 H23B . . 108.2 ?
    H23A C23 H23B . . 107.3 ?
    C29 C24 C25 . . 119.5(2) ?
    C29 C24 C23 . . 119.0(2) ?
    C25 C24 C23 . . 121.5(2) ?
    C26 C25 C24 . . 118.9(2) ?
    C26 C25 C30 . . 119.0(2) ?
    C24 C25 C30 . . 122.1(2) ?
    C27 C26 C25 . . 122.4(3) ?
    C27 C26 H26 . . 118.8 ?
    C25 C26 H26 . . 118.8 ?
    C26 C27 C28 . . 117.6(2) ?
    C26 C27 C31 . . 122.1(3) ?
    C28 C27 C31 . . 120.2(3) ?
    C27 C28 C29 . . 122.3(2) ?
    C27 C28 H28 . . 118.9 ?
    C29 C28 H28 . . 118.9 ?
    C28 C29 C24 . . 119.3(2) ?
    C28 C29 C32 . . 119.1(3) ?
    C24 C29 C32 . . 121.6(3) ?
    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 ?
    C27 C31 H31A . . 109.5 ?
    C27 C31 H31B . . 109.5 ?
    H31A C31 H31B . . 109.5 ?
    C27 C31 H31C . . 109.5 ?
    H31A C31 H31C . . 109.5 ?
    H31B C31 H31C . . 109.5 ?
    C29 C32 H32A . . 109.5 ?
    C29 C32 H32B . . 109.5 ?
    H32A C32 H32B . . 109.5 ?
    C29 C32 H32C . . 109.5 ?
    H32A C32 H32C . . 109.5 ?
    H32B C32 H32C . . 109.5 ?
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 C14 . . . . -167.56(16) ?
    O1 S1 N1 C14 . . . . 62.87(18) ?
    C1 S1 N1 C14 . . . . -51.82(18) ?
    O2 S1 N1 C7 . . . . -37.8(2) ?
    O1 S1 N1 C7 . . . . -167.42(17) ?
    C1 S1 N1 C7 . . . . 77.89(19) ?
    O2 S1 C1 C6 . . . . 40.3(3) ?
    O1 S1 C1 C6 . . . . 173.8(2) ?
    N1 S1 C1 C6 . . . . -73.7(3) ?
    O2 S1 C1 C2 . . . . -141.1(2) ?
    O1 S1 C1 C2 . . . . -7.6(3) ?
    N1 S1 C1 C2 . . . . 104.9(3) ?
    C6 C1 C2 C3 . . . . -2.1(5) ?
    S1 C1 C2 C3 . . . . 179.4(3) ?
    C1 C2 C3 C4 . . . . 1.6(6) ?
    C2 C3 C4 C5 . . . . 0.4(7) ?
    C3 C4 C5 C6 . . . . -1.9(7) ?
    C2 C1 C6 C5 . . . . 0.6(5) ?
    S1 C1 C6 C5 . . . . 179.2(3) ?
    C4 C5 C6 C1 . . . . 1.4(7) ?
    C14 N1 C7 C8 . . . . 0.4(3) ?
    S1 N1 C7 C8 . . . . -133.46(18) ?
    C14 N1 C7 C15 . . . . -168.9(2) ?
    S1 N1 C7 C15 . . . . 57.3(3) ?
    N1 C7 C8 C9 . . . . -0.6(3) ?
    C15 C7 C8 C9 . . . . 167.8(2) ?
    N1 C7 C8 C23 . . . . -173.7(2) ?
    C15 C7 C8 C23 . . . . -5.4(4) ?
    C7 C8 C9 C14 . . . . 0.5(3) ?
    C23 C8 C9 C14 . . . . 174.2(2) ?
    C7 C8 C9 C10 . . . . -178.5(2) ?
    C23 C8 C9 C10 . . . . -4.9(4) ?
    C14 C9 C10 C11 . . . . 1.0(4) ?
    C8 C9 C10 C11 . . . . -180.0(2) ?
    C9 C10 C11 C12 . . . . 0.2(4) ?
    C10 C11 C12 C13 . . . . -1.1(5) ?
    C11 C12 C13 C14 . . . . 0.8(4) ?
    C12 C13 C14 C9 . . . . 0.4(4) ?
    C12 C13 C14 N1 . . . . -179.9(2) ?
    C10 C9 C14 C13 . . . . -1.3(4) ?
    C8 C9 C14 C13 . . . . 179.5(2) ?
    C10 C9 C14 N1 . . . . 178.9(2) ?
    C8 C9 C14 N1 . . . . -0.3(3) ?
    C7 N1 C14 C13 . . . . -179.8(3) ?
    S1 N1 C14 C13 . . . . -43.7(3) ?
    C7 N1 C14 C9 . . . . 0.0(2) ?
    S1 N1 C14 C9 . . . . 136.08(18) ?
    C8 C7 C15 C16 . . . . -124.3(3) ?
    N1 C7 C15 C16 . . . . 42.8(4) ?
    C7 C15 C16 C17 . . . . -0.3(4) ?
    C7 C15 C16 C20 . . . . 177.9(2) ?
    C18 O6 C17 O4 . . . . -2.7(5) ?
    C18 O6 C17 C16 . . . . 176.6(3) ?
    C15 C16 C17 O4 . . . . -122.4(3) ?
    C20 C16 C17 O4 . . . . 59.2(4) ?
    C15 C16 C17 O6 . . . . 58.3(4) ?
    C20 C16 C17 O6 . . . . -120.1(3) ?
    C17 O6 C18 C19 . . . . 94.3(5) ?
    C21 O3 C20 O5 . . . . 1.9(6) ?
    C21 O3 C20 C16 . . . . -178.8(3) ?
    C15 C16 C20 O5 . . . . -167.4(3) ?
    C17 C16 C20 O5 . . . . 11.1(4) ?
    C15 C16 C20 O3 . . . . 13.4(4) ?
    C17 C16 C20 O3 . . . . -168.2(3) ?
    C20 O3 C21 C22 . . . . 97.3(6) ?
    C7 C8 C23 C24 . . . . -46.2(4) ?
    C9 C8 C23 C24 . . . . 141.6(2) ?
    C8 C23 C24 C29 . . . . -74.8(3) ?
    C8 C23 C24 C25 . . . . 108.4(3) ?
    C29 C24 C25 C26 . . . . 0.4(4) ?
    C23 C24 C25 C26 . . . . 177.2(2) ?
    C29 C24 C25 C30 . . . . -177.9(2) ?
    C23 C24 C25 C30 . . . . -1.1(4) ?
    C24 C25 C26 C27 . . . . -0.5(4) ?
    C30 C25 C26 C27 . . . . 177.9(3) ?
    C25 C26 C27 C28 . . . . 0.1(4) ?
    C25 C26 C27 C31 . . . . -178.8(3) ?
    C26 C27 C28 C29 . . . . 0.3(4) ?
    C31 C27 C28 C29 . . . . 179.3(3) ?
    C27 C28 C29 C24 . . . . -0.3(4) ?
    C27 C28 C29 C32 . . . . -178.2(3) ?
    C25 C24 C29 C28 . . . . 0.0(4) ?
    C23 C24 C29 C28 . . . . -176.9(2) ?
    C25 C24 C29 C32 . . . . 177.8(3) ?
    C23 C24 C29 C32 . . . . 0.9(4) ?
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
    C10 H10 O4 1_655 0.93 2.43 3.179(4) 138 y
    C13 H13 O1 . 0.93 2.48 3.030(4) 118 n
