#------------------------------------------------------------------------------
#$Date: 2011-09-17 23:27:16 +0300 (Sat, 17 Sep 2011) $
#$Revision: 26029 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2008108.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_2008108
_journal_name_full 'Acta Crystallographica Section C'
_journal_year  1999
_journal_volume 55
_publ_section_title
;
1,3,4,6-Tetrathiapentalene-5-spiro-2'-indan-2,1',3'-trione
and its 2-thione analogue
;
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_[local]_cod_cif_authors_sg_H-M  'P 21/c'
loop_
_publ_author_name
  'Ueda, Kazumasa'
  'Iwamatsu, Masaki'
  'Sugimoto, Toyonari'
_chemical_formula_moiety  'C12 H4 O2 S5'
_chemical_formula_sum  'C12 H4 O2 S5'
_chemical_formula_weight  340.46
_symmetry_cell_setting  monoclinic
loop_
_symmetry_equiv_pos_as_xyz
  x,y,z
  -x,1/2+y,1/2-z
  -x,-y,-z
  x,1/2-y,1/2+z
_cell_length_a  8.649(2)
_cell_length_b  9.679(2)
_cell_length_c  15.721(2)
_cell_angle_alpha  90
_cell_angle_beta  94.820(10)
_cell_angle_gamma  90
_cell_volume  1311.4(4)
_cell_formula_units_Z  4
_cell_measurement_temperature  293.2
_exptl_crystal_density_diffrn  1.724
_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 0.10196(8) 0.23902(7) 1.01948(5) 0.0387(2) Uani d . . 1.00
  S2 0.28114(9) -0.02247(7) 1.01794(5) 0.0463(2) Uani d . . 1.00
  S3 0.03102(7) 0.17530(7) 1.20584(4) 0.0346(2) Uani d . . 1.00
  S4 0.20830(8) -0.07799(7) 1.20373(5) 0.0388(2) Uani d . . 1.00
  S5 0.07438(8) 0.00490(8) 1.36362(5) 0.0436(2) Uani d . . 1.00
  O1 0.1931(3) 0.0980(2) 0.83420(10)
  0.0483(6) Uani d . . 1.00
  O2 0.4731(3) 0.2466(3) 1.0885(2) 0.0638(8) Uani d . . 1.00
  C1 0.2755(3) 0.1566(3) 0.9824(2) 0.0344(7) Uani d . . 1.00
  C2 0.1112(3) 0.1359(3) 1.1118(2) 0.0345(6) Uani d . . 1.00
  C3 0.1928(3) 0.0182(3) 1.1113(2) 0.0375(7) Uani d . . 1.00
  C4 0.1014(3) 0.0312(3) 1.2628(2) 0.0322(6) Uani d . . 1.00
  C5 0.2779(3) 0.1629(3) 0.8842(2) 0.0327(6) Uani d . . 1.00
  C6 0.4223(3) 0.2388(3) 1.0155(2) 0.0376(7) Uani d . . 1.00
  C7 0.4853(3) 0.3019(3) 0.9407(2) 0.0337(6) Uani d . . 1.00
  C8 0.6124(3) 0.3893(3) 0.9377(2) 0.0476(8) Uani d . . 1.00
  C9 0.6522(4) 0.4310(4) 0.8590(3) 0.0536(9) Uani d . . 1.00
  C10 0.5722(4) 0.3837(4) 0.7840(2) 0.0502(9) Uani d . . 1.00
  C11 0.4485(3) 0.2952(3) 0.7859(2) 0.0409(8) Uani d . . 1.00
  C12 0.4047(3) 0.2564(3) 0.8660(2) 0.0313(6) Uani d . . 1.00
  H8 0.671(4) 0.426(4) 0.994(2) 0.047(9) Uiso calc . . 1.00
  H9 0.743(6) 0.489(5) 0.856(3) 0.070(10)
  Uiso calc . . 1.00
  H10 0.608(5) 0.413(4) 0.731(3) 0.070(10)
  Uiso calc . . 1.00
  H11 0.397(4) 0.259(4) 0.734(3) 0.054(10) 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 0.0387(4) 0.0346(4) 0.0438(4) 0.0093(3) 0.0103(3) 0.0074(3)
  S2 0.0580(5) 0.0305(4) 0.0539(5) 0.0110(3) 0.0258(4) 0.0053(3)
  S3 0.0328(3) 0.0315(4) 0.0402(4) 0.0044(2) 0.0077(3) -0.0009(3)
  S4 0.0385(4) 0.0301(4) 0.0493(4) 0.0059(3) 0.0118(3) 0.0088(3)
  S5 0.0449(4) 0.0478(4) 0.0380(4) -0.0047(3) 0.0029(3) 0.0016(3)
  O1 0.0450(10)
  0.0510(10)
  0.0480(10)
  -0.0151(10) -0.0027(9) -0.0072(10)
  O2 0.0600(10)
  0.096(2) 0.0350(10)
  -0.0080(10)
  -0.0030(10)
  -0.0010(10)
  C1 0.0350(10)
  0.0300(10)
  0.0390(10)
  0.0050(10)
  0.0090(10)
  0.0020(10)
  C2 0.0340(10)
  0.0290(10)
  0.0420(10)
  0.0030(10)
  0.0080(10)
  0.0030(10)
  C3 0.0390(10)
  0.0290(10)
  0.046(2) 0.0030(10)
  0.0130(10)
  0.0060(10)
  C4 0.0250(10)
  0.0290(10)
  0.0430(10)
  -0.0044(9) 0.0020(10)
  -0.0010(10)
  C5 0.0320(10)
  0.0320(10)
  0.0350(10)
  0.0020(10)
  0.0028(10) -0.0010(10)
  C6 0.0360(10)
  0.0410(10)
  0.036(2) 0.0040(10)
  0.0000(10)
  -0.0030(10)
  C7 0.0280(10)
  0.0310(10)
  0.0410(10)
  0.0040(10)
  -0.0010(10)
  -0.0020(10)
  C8 0.0330(10)
  0.043(2) 0.067(2) -0.0030(10)
  0.0000(10)
  -0.0050(10)
  C9 0.0350(10)
  0.045(2) 0.082(3) -0.0060(10)
  0.013(2) 0.006(2)
  C10 0.0390(10)
  0.055(2) 0.059(2) 0.0060(10)
  0.0170(10)
  0.021(2)
  C11 0.0340(10)
  0.049(2) 0.041(2) 0.0080(10)
  0.0060(10)
  0.0090(10)
  C12 0.0260(10)
  0.0310(10)
  0.0360(10)
  0.0044(9) 0.0022(10) 0.0035(10)
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 . . 1.837(3) yes
  S1 C2 . . 1.758(3) yes
  S2 C1 . . 1.820(3) yes
  S2 C3 . . 1.755(3) yes
  S3 C2 . . 1.727(3) yes
  S3 C4 . . 1.740(3) yes
  S4 C3 . . 1.721(3) yes
  S4 C4 . . 1.726(3) yes
  S5 C4 . . 1.641(3) yes
  O1 C5 . . 1.206(3) yes
  O2 C6 . . 1.197(4) yes
  C1 C5 . . 1.548(4) yes
  C1 C6 . . 1.550(4) yes
  C2 C3 . . 1.340(4) yes
  C5 C12 . . 1.469(4) yes
  C6 C7 . . 1.470(4) yes
  C7 C8 . . 1.391(4) yes
  C7 C12 . . 1.385(4) yes
  C8 C9 . . 1.373(5) yes
  C8 H8 . . 1.04(3) no
  C9 C10 . . 1.394(5) yes
  C9 H9 . . 0.97(5) no
  C10 C11 . . 1.373(4) yes
  C10 H10 . . 0.95(4) no
  C11 C12 . . 1.396(4) yes
  C11 H11 . . 0.96(4) no
_cod_database_code 2008108