#------------------------------------------------------------------------------
#$Date: 2008-01-13 22:15:36 +0000 (Sun, 13 Jan 2008) $
#$Revision: 14 $
#$URL: svn://www.crystallography.net/cod/cif/2/2200932.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_2200932
_journal_name_full  'Acta Crystallographica, Section E'
_journal_year  2002
_journal_volume  58
_journal_page_first  o134
_journal_page_last  o136
_publ_section_title
;
1,2-Bis(1-Phenylsulfonyl-3-phenylthioindol-2-yl)ethane
;
loop_
_publ_author_name
  'Sethu Sankar, K.'
  'Suresh Babu, N.'
  'Velmurugan, D.'
  'Shanmuga Sundara Raj, S.'
  'Fun, H.-K.'
_chemical_formula_moiety  'C42 H32 N2 O4 S4'
_chemical_formula_sum  'C42 H32 N2 O4 S4'
_chemical_formula_iupac  'C42 H32 N2 O4 S4'
_chemical_formula_weight  756.94
_symmetry_cell_setting  Monoclinic
_symmetry_space_group_name_H-M  'P 21/n'
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  12.5439(4)
_cell_length_b  8.3686(2)
_cell_length_c  18.9898(6)
_cell_angle_alpha  90.00
_cell_angle_beta  106.8810(10)
_cell_angle_gamma  90.00
_cell_volume  1907.55(10)
_cell_formula_units_Z  2
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  1.318
_diffrn_ambient_temperature  293(2)
loop_
_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
_atom_site_type_symbol
  S1  .29178(6)  .55196(9)  .04830(5)  .0586(3) Uani d . 1 . . S
  S2  -.07563(6)  .76266(10)  -.16165(5)  .0645(3) Uani d . 1 . . S
  N1  .20069(16)  .5642(2)  -.03547(12)  .0420(6) Uani d . 1 . . N
  O1  .38114(17)  .4551(2)  .04055(14)  .0829(8) Uani d . 1 . . O
  O2  .23027(19)  .5045(3)  .09667(12)  .0828(8) Uani d . 1 . . O
  C1  .0170(2)  .5885(3)  .00010(14)  .0429(7) Uani d . 1 . . C
  H1A  -.0497  .6537  -.0155  .051 Uiso calc R 1 . . H
  H1B  .0573  .6197  .0499  .051 Uiso calc R 1 . . H
  C2  .0879(2)  .6209(3)  -.04908(14)  .0392(6) Uani d . 1 . . C
  C3  .0575(2)  .6885(3)  -.11646(15)  .0428(7) Uani d . 1 . . C
  C4  .1481(2)  .6820(3)  -.14851(15)  .0459(7) Uani d . 1 . . C
  C5  .1604(3)  .7321(4)  -.21518(19)  .0723(10) Uani d . 1 . . C
  H5  .1015  .7808  -.2500  .087 Uiso calc R 1 . . H
  C6  .2603(4)  .7089(5)  -.2293(2)  .0881(12) Uani d . 1 . . C
  H6  .2690  .7423  -.2741  .106 Uiso calc R 1 . . H
  C7  .3480(3)  .6370(5)  -.1783(2)  .0834(12) Uani d . 1 . . C
  H7  .4150  .6226  -.1892  .100 Uiso calc R 1 . . H
  C8  .3388(3)  .5856(4)  -.1114(2)  .0663(9) Uani d . 1 . . C
  H8  .3986  .5380  -.0769  .080 Uiso calc R 1 . . H
  C9  .2370(2)  .6075(3)  -.09721(15)  .0440(7) Uani d . 1 . . C
  C10  .3400(2)  .7488(4)  .06822(16)  .0543(8) Uani d . 1 . . C
  C11  .4469(3)  .7877(4)  .0712(2)  .0890(12) Uani d . 1 . . C
  H11  .4952  .7100  .0632  .107 Uiso calc R 1 . . H
  C12  .4831(4)  .9437(5)  .0862(3)  .1051(15) Uani d . 1 . . C
  H12  .5568  .9697  .0907  .126 Uiso calc R 1 . . H
  C13  .4118(4) 1.0582(5)  .0943(2)  .0965(13) Uani d . 1 . . C
  H13  .4366 1.1630  .1036  .116 Uiso calc R 1 . . H
  C14  .3047(4) 1.0221(5)  .0890(3)  .1148(17) Uani d . 1 . . C
  H14  .2558 1.1023  .0935  .138 Uiso calc R 1 . . H
  C15  .2682(3)  .8669(5)  .0770(2)  .0937(13) Uani d . 1 . . C
  H15  .1951  .8415  .0749  .112 Uiso calc R 1 . . H
  C16  -.0470(2)  .9670(3)  -.17332(16)  .0478(7) Uani d . 1 . . C
  C17  -.1249(3) 1.0488(4)  -.22860(17)  .0619(9) Uani d . 1 . . C
  H17  -.1873  .9956  -.2577  .074 Uiso calc R 1 . . H
  C18  -.1101(3) 1.2062(5)  -.2403(2)  .0765(11) Uani d . 1 . . C
  H18  -.1632 1.2598  -.2772  .092 Uiso calc R 1 . . H
  C19  -.0196(4) 1.2866(4)  -.1994(2)  .0762(11) Uani d . 1 . . C
  H19  -.0106 1.3942  -.2086  .091 Uiso calc R 1 . . H
  C20  .0590(3) 1.2085(4)  -.14413(19)  .0681(10) Uani d . 1 . . C
  H20  .1216 1.2629  -.1160  .082 Uiso calc R 1 . . H
  C21  .0443(3) 1.0487(4)  -.13063(17)  .0572(8) Uani d . 1 . . C
  H21  .0963  .9963  -.0926  .069 Uiso calc R 1 . . H
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
  S1  .0399(4)  .0639(5)  .0651(6)  -.0055(4)  .0044(4)  .0225(4)
  S2  .0329(4)  .0706(6)  .0842(7)  -.0022(4)  .0078(4)  .0246(4)
  N1  .0277(12)  .0516(13)  .0493(15)  .0022(10)  .0153(10)  .0093(10)
  O1  .0448(13)  .0562(14)  .132(2)  .0123(10)  .0006(13)  .0232(12)
  O2  .0637(15)  .117(2)  .0599(15)  -.0268(14)  .0062(12)  .0407(13)
  C1  .0381(15)  .0519(16)  .0469(18)  -.0035(12)  .0255(13)  .0030(13)
  C2  .0326(14)  .0421(15)  .0467(18)  -.0016(11)  .0174(12)  .0013(13)
  C3  .0326(15)  .0505(16)  .0478(18)  -.0013(12)  .0156(13)  .0117(13)
  C4  .0431(17)  .0559(18)  .0464(19)  -.0040(13)  .0253(14)  .0024(13)
  C5  .073(3)  .097(3)  .057(2)  -.0094(19)  .0347(19)  .0129(18)
  C6  .098(3)  .117(3)  .076(3)  -.016(3)  .067(3)  .002(2)
  C7  .077(3)  .095(3)  .109(3)  -.010(2)  .077(3)  -.010(2)
  C8  .0464(19)  .068(2)  .099(3)  .0030(15)  .0431(18)  -.0021(18)
  C9  .0375(16)  .0462(16)  .058(2)  -.0027(12)  .0285(14)  -.0015(13)
  C10  .0414(17)  .0652(19)  .053(2)  -.0086(15)  .0090(14)  .0026(15)
  C11  .053(2)  .061(2)  .158(4)  -.0032(17)  .038(2)  .006(2)
  C12  .075(3)  .074(3)  .174(5)  -.023(2)  .048(3)  -.009(3)
  C13  .104(4)  .078(3)  .113(4)  -.019(3)  .040(3)  -.027(2)
  C14  .089(3)  .101(3)  .155(4)  -.008(3)  .038(3)  -.071(3)
  C15  .065(3)  .113(3)  .111(3)  -.023(2)  .040(2)  -.059(3)
  C16  .0392(16)  .0611(19)  .0481(19)  .0054(14)  .0207(14)  .0070(14)
  C17  .0508(19)  .079(2)  .058(2)  .0080(16)  .0191(16)  .0210(17)
  C18  .083(3)  .076(3)  .079(3)  .018(2)  .038(2)  .024(2)
  C19  .109(3)  .056(2)  .089(3)  .015(2)  .069(3)  .009(2)
  C20  .075(3)  .068(2)  .074(3)  -.0080(19)  .041(2)  -.0204(18)
  C21  .056(2)  .068(2)  .052(2)  .0036(16)  .0233(16)  -.0004(15)
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 . 1.417(2) ?
  S1 O1 . 1.425(2) ?
  S1 N1 . 1.671(2) ?
  S1 C10 . 1.758(3) ?
  S2 C3 . 1.754(3) y
  S2 C16 . 1.774(3) y
  N1 C9 . 1.423(3) y
  N1 C2 . 1.442(3) y
  C1 C2 . 1.490(3) ?
  C1 C1 3_565 1.542(5) ?
  C1 H1A .  .9700 ?
  C1 H1B .  .9700 ?
  C2 C3 . 1.349(3) ?
  C3 C4 . 1.438(4) ?
  C4 C5 . 1.384(4) ?
  C4 C9 . 1.397(4) ?
  C5 C6 . 1.371(5) ?
  C5 H5 .  .9300 ?
  C6 C7 . 1.375(5) ?
  C6 H6 .  .9300 ?
  C7 C8 . 1.378(5) ?
  C7 H7 .  .9300 ?
  C8 C9 . 1.391(4) ?
  C8 H8 .  .9300 ?
  C10 C11 . 1.365(4) ?
  C10 C15 . 1.380(5) ?
  C11 C12 . 1.384(5) ?
  C11 H11 .  .9300 ?
  C12 C13 . 1.349(5) ?
  C12 H12 .  .9300 ?
  C13 C14 . 1.352(5) ?
  C13 H13 .  .9300 ?
  C14 C15 . 1.374(5) ?
  C14 H14 .  .9300 ?
  C15 H15 .  .9300 ?
  C16 C21 . 1.378(4) ?
  C16 C17 . 1.389(4) ?
  C17 C18 . 1.357(4) ?
  C17 H17 .  .9300 ?
  C18 C19 . 1.353(5) ?
  C18 H18 .  .9300 ?
  C19 C20 . 1.379(5) ?
  C19 H19 .  .9300 ?
  C20 C21 . 1.384(4) ?
  C20 H20 .  .9300 ?
  C21 H21 .  .9300 ?