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#$Date: 2008-01-14 00:15:36 +0200 (Mon, 14 Jan 2008) $
#$Revision: 14 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2008109.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_2008109
_journal_name_full  'Acta Crystallographica'
_journal_year  1999
_journal_volume  C55
_publ_section_title
;
1,3,4,6-Tetrathiapentalene-5-spiro-2'-indan-2,1',3'-trione
and its 2-thione analogue
;
loop_
_publ_author_name
  'Ueda, Kazumasa'
  'Iwamatsu, Masaki'
  'Sugimoto, Toyonari'
_chemical_formula_moiety  'C12 H4 O3 S4'
_chemical_formula_sum  'C12 H4 O3 S4'
_chemical_formula_weight  324.40
_symmetry_cell_setting  monoclinic
_symmetry_space_group_name_H-M  'P 21/n'
loop_
_symmetry_equiv_pos_as_xyz
  x,y,z
  1/2-x,1/2+y,1/2-z
  -x,-y,-z
  1/2+x,1/2-y,1/2+z
_cell_length_a  7.946(4)
_cell_length_b  10.200(3)
_cell_length_c  15.638(3)
_cell_angle_alpha  90
_cell_angle_beta  104.30(2)
_cell_angle_gamma  90
_cell_volume  1228.2(7)
_cell_formula_units_Z  4
_cell_measurement_temperature  293.2
_exptl_crystal_density_diffrn  1.754
_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_thermal_displace_type
_atom_site_calc_flag
_atom_site_calc_attached_atom
_atom_site_refinement_flags
_atom_site_occupancy
  S1 0.22390(8) 0.00295(6) 1.03214(5) 0.0380(2) Uani d . . 1.00
  S2 0.40342(8) 0.24134(6) 0.99488(4) 0.0381(2) Uani d . . 1.00
  S3 0.49571(8) -0.03300(7) 1.20885(4) 0.0390(2) Uani d . . 1.00
  S4 0.67440(9) 0.20955(7) 1.17295(5) 0.0446(2) Uani d . . 1.00
  O1 0.1113(3) 0.0924(2) 0.83280(10)
  0.0475(6) Uani d . . 1.00
  O2 0.1061(3) 0.2735(3) 1.11020(10)
  0.0600(7) Uani d . . 1.00
  O3 0.7625(3) 0.0741(3) 1.32130(10)
  0.0590(7) Uani d . . 1.00
  C1 0.1892(3) 0.1671(2) 0.9864(2) 0.0320(6) Uani d . . 1.00
  C2 0.4138(3) 0.0493(3) 1.1105(2) 0.0357(6) Uani d . . 1.00
  C3 0.4934(3) 0.1572(3) 1.0941(2) 0.0350(6) Uani d . . 1.00
  C4 0.6655(3) 0.0810(3) 1.2484(2) 0.0422(7) Uani d . . 1.00
  C5 0.0821(3) 0.1622(2) 0.8888(2) 0.0328(6) Uani d . . 1.00
  C6 0.0801(3) 0.2558(2) 1.0325(2) 0.0346(6) Uani d . . 1.00
  C7 -0.0625(3) 0.3108(2) 0.9629(2) 0.0310(6) Uani d . . 1.00
  C8 -0.1903(4) 0.3983(3) 0.9719(2) 0.0417(7) Uani d . . 1.00
  C9 -0.3167(4) 0.4291(3) 0.8966(2) 0.0491(8) Uani d . . 1.00
  C10 -0.3177(4) 0.3738(3) 0.8151(2) 0.0492(8) Uani d . . 1.00
  C11 -0.1910(4) 0.2861(3) 0.8067(2) 0.0405(7) Uani d . . 1.00
  C12 -0.0627(3) 0.2556(2) 0.8812(2) 0.0316(6) Uani d . . 1.00
  H8 -0.184(4) 0.436(4) 1.021(2) 0.048(9) Uiso calc . . 1.00
  H9 -0.401(5) 0.476(4) 0.900(3) 0.070(10)
  Uiso calc . . 1.00
  H10 -0.400(5) 0.395(4) 0.766(2) 0.057(9) Uiso calc . . 1.00
  H11 -0.185(4) 0.252(3) 0.753(2) 0.036(8) Uiso calc . . 1.00
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 0.0315(3) 0.0289(4) 0.0475(4) -0.0055(2) -0.0018(3) 0.0066(2)
  S2 0.0355(4) 0.0335(4) 0.0449(4) -0.0064(2) 0.0092(3) 0.0054(2)
  S3 0.0354(4) 0.0367(4) 0.0413(4) 0.0036(2) 0.0023(3) 0.0046(3)
  S4 0.0344(4) 0.0455(4) 0.0501(4) -0.0101(3) 0.0031(3) -0.0080(3)
  O1 0.0520(10)
  0.0500(10)
  0.0410(10)
  0.0048(9) 0.0140(9) -0.0082(9)
  O2 0.0630(10)
  0.081(2) 0.0330(10)
  0.0190(10)
  0.0065(10) -0.0052(10)
  O3 0.0470(10)
  0.077(2) 0.0430(10)
  0.0050(10)
  -0.0084(10) -0.0060(10)
  C1 0.0310(10)
  0.0280(10)
  0.0370(10)
  -0.0003(9) 0.0069(10) 0.0033(9)
  C2 0.0300(10)
  0.0320(10)
  0.0420(10)
  0.0003(10) 0.0020(10)
  0.0000(10)
  C3 0.0310(10)
  0.0330(10)
  0.0400(10)
  -0.0011(9) 0.0070(10)
  -0.0026(10)
  C4 0.0330(10)
  0.049(2) 0.0410(10)
  0.0050(10)
  0.0030(10)
  -0.0090(10)
  C5 0.0340(10)
  0.0330(10)
  0.0320(10)
  -0.0048(10) 0.0085(9) 0.0014(10)
  C6 0.0350(10)
  0.0330(10)
  0.0350(10)
  0.0014(10) 0.0080(10)
  0.0004(10)
  C7 0.0300(10)
  0.0260(10)
  0.0370(10)
  -0.0038(9) 0.0073(10) 0.0010(9)
  C8 0.0380(10)
  0.0320(10)
  0.056(2) -0.0010(10)
  0.0130(10)
  -0.0060(10)
  C9 0.0310(10)
  0.0340(10)
  0.080(2) 0.0050(10)
  0.0090(10)
  0.0040(10)
  C10 0.0330(10)
  0.051(2) 0.056(2) -0.0030(10)
  -0.0040(10)
  0.0130(10)
  C11 0.0350(10)
  0.047(2) 0.0350(10)
  -0.0050(10)
  0.0020(10)
  0.0070(10)
  C12 0.0300(10)
  0.0290(10)
  0.0350(10)
  -0.0052(9) 0.0056(9) 0.0032(9)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
  S1 C1 . . 1.815(2) yes
  S1 C2 . . 1.757(3) yes
  S2 C1 . . 1.838(3) yes
  S2 C3 . . 1.763(3) yes
  S3 C2 . . 1.731(3) yes
  S3 C4 . . 1.773(3) yes
  S4 C3 . . 1.732(3) yes
  S4 C4 . . 1.777(3) yes
  O1 C5 . . 1.195(3) yes
  O2 C6 . . 1.196(3) yes
  O3 C4 . . 1.211(3) yes
  C1 C5 . . 1.553(3) yes
  C1 C6 . . 1.548(4) yes
  C2 C3 . . 1.326(4) yes
  C5 C12 . . 1.475(4) yes
  C6 C7 . . 1.474(3) yes
  C7 C8 . . 1.385(4) yes
  C7 C12 . . 1.396(4) yes
  C8 C9 . . 1.382(4) yes
  C8 H8 . . 0.85(3) no
  C9 C10 . . 1.393(5) yes
  C9 H9 . . 0.83(4) no
  C10 C11 . . 1.377(4) yes
  C10 H9 . . 1.93(4) no
  C10 H10 . . 0.91(4) no
  C11 C12 . . 1.381(4) yes
  C11 H11 . . 0.92(3) no