#------------------------------------------------------------------------------
#$Date: 2008-01-26 15:05:32 +0200 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2200267.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_2200267
_journal_name_full  'Acta Crystallographica, Section E'
_journal_year  2001
_journal_volume  57
_journal_page_first  o434
_journal_page_last  o435
_publ_section_title
;
1,5-[5,5'-(3-Oxa-1,5-pentylenedithio)bis(2,3-dihydro-2-oxo-1,3,4-
thiadiazol-3-yl)]-3-oxapentane
;
loop_
_publ_author_name
  'Cho, Nam Sook'
  'Hong, Soon Il'
  'Kim, Jin-Gyu'
  'Suh, Il-Hwan'
_chemical_formula_moiety  'C12 H16 N4 O4 S4'
_chemical_formula_sum  'C12 H16 N4 O4 S4'
_chemical_formula_iupac  'C12 H16 N4 O4 S4'
_chemical_formula_weight  408.53
_symmetry_cell_setting  monoclinic
_symmetry_space_group_name_H-M  'C 2/c'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x, y, -z+1/2'
  'x+1/2, y+1/2, z'
  '-x+1/2, y+1/2, -z+1/2'
  '-x, -y, -z'
  'x, -y, z-1/2'
  '-x+1/2, -y+1/2, -z'
  'x+1/2, -y+1/2, z-1/2'
_cell_length_a  8.7369(8)
_cell_length_b  15.741(3)
_cell_length_c  13.3967(12)
_cell_angle_alpha  90.00
_cell_angle_beta  103.833(8)
_cell_angle_gamma  90.00
_cell_volume  1788.9(4)
_cell_formula_units_Z  4
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  1.517
_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  .02169(9)  .17999(5)  .40152(5)  .0665(3) Uani d . 1 . . S
  S2  -.10009(10)  .34446(5)  .46857(6)  .0777(3) Uani d . 1 . . S
  N1  .1523(2)  .15102(12)  .58796(13)  .0493(5) Uani d . 1 . . N
  N2  .0813(2)  .22914(11)  .58945(14)  .0509(5) Uani d . 1 . . N
  O1  .0000  .10389(13)  .7500  .0572(6) Uani d S 1 . . O
  O2  .1839(2)  .04098(12)  .48204(14)  .0735(5) Uani d . 1 . . O
  O3  .0000  .44894(14)  .7500  .0717(7) Uani d S 1 . . O
  C1  .1209(3)  .05431(15)  .72579(19)  .0631(7) Uani d . 1 . . C
  H1A  .0758  .0123  .6741  .076 Uiso calc R 1 . . H
  H1B  .1791  .0248  .7866  .076 Uiso calc R 1 . . H
  C2  .2287(3)  .11229(16)  .68591(18)  .0585(7) Uani d . 1 . . C
  H2A  .2657  .1567  .7360  .070 Uiso calc R 1 . . H
  H2B  .3198  .0803  .6777  .070 Uiso calc R 1 . . H
  C3  .1338(3)  .11066(16)  .49686(18)  .0529(6) Uani d . 1 . . C
  C4  .0094(3)  .25109(15)  .49841(18)  .0514(6) Uani d . 1 . . C
  C5'  -.0748(6)  .3878(3)  .6839(4)  .0534(17) Uani d P  .491(6) . 1 C
  H5'A  -.0539  .3294  .7062  .064 Uiso calc PR  .491(6) . 1 H
  H5'B  -.1847  .3983  .6511  .064 Uiso calc PR  .491(6) . 1 H
  C5  -.1169(7)  .3735(3)  .5857(4)  .0545(17) Uani d P  .509(6) . 2 C
  H5A  -.2103  .4068  .5854  .065 Uiso calc PR  .509(6) . 2 H
  H5B  -.1059  .3269  .6343  .065 Uiso calc PR  .509(6) . 2 H
  C6  .0284(11)  .4232(6)  .6411(6)  .0555(18) Uani d P  .491(6) . 1 C
  H6A  -.0094  .4613  .5836  .067 Uiso calc PR  .491(6) . 1 H
  H6B  .1231  .3916  .6394  .067 Uiso calc PR  .491(6) . 1 H
  C6'  -.0104(13)  .4112(6)  .5932(7)  .063(2) Uani d P  .509(6) . 2 C
  H6'A  .0858  .3907  .6391  .076 Uiso calc PR  .509(6) . 2 H
  H6'B  -.0211  .4725  .5891  .076 Uiso calc PR  .509(6) . 2 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  .0779(5)  .0815(5)  .0381(4)  -.0132(4)  .0099(3)  -.0048(3)
  S2  .0926(6)  .0697(5)  .0616(5)  .0137(4)  .0002(4)  .0224(4)
  N1  .0549(12)  .0526(11)  .0406(10)  .0094(9)  .0120(9)  -.0051(8)
  N2  .0632(12)  .0485(11)  .0411(11)  .0082(10)  .0126(9)  .0008(9)
  O1  .0811(17)  .0388(12)  .0541(14)  .000  .0206(12)  .000
  O2  .0798(13)  .0742(12)  .0709(12)  .0070(10)  .0270(10)  -.0252(10)
  O3  .0890(19)  .0428(13)  .0758(18)  .000  .0051(14)  .000
  C1  .0887(19)  .0455(13)  .0500(14)  .0132(13)  .0064(13)  .0015(11)
  C2  .0636(16)  .0573(15)  .0491(14)  .0180(12)  .0028(12)  -.0026(11)
  C3  .0502(14)  .0637(16)  .0482(13)  -.0054(12)  .0188(11)  -.0098(12)
  C4  .0529(13)  .0573(14)  .0430(13)  -.0060(11)  .0094(10)  .0054(11)
  C5'  .058(3)  .049(3)  .056(4)  -.002(2)  .020(2)  .001(2)
  C5  .052(3)  .043(3)  .065(4)  .005(2)  .008(3)  .004(2)
  C6  .065(5)  .041(3)  .063(5)  .000(3)  .019(4)  .001(4)
  C6'  .087(7)  .036(4)  .070(6)  .004(4)  .025(5)  .009(4)
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 C4 . 1.737(2) y
  S1 C3 . 1.784(3) y
  S2 C5 . 1.674(5) y
  S2 C4 . 1.747(3) y
  S2 C6' . 1.970(9) y
  N1 C3 . 1.351(3) ?
  N1 N2 . 1.380(2) ?
  N1 C2 . 1.456(3) ?
  N2 C4 . 1.279(3) y
  O1 C1 2_556 1.412(3) ?
  O1 C1 . 1.412(3) ?
  O2 C3 . 1.215(3) y
  O3 C5' . 1.365(5) ?
  O3 C5' 2_556 1.365(5) ?
  O3 C6 . 1.590(8) ?
  O3 C6 2_556 1.590(8) ?
  C1 C2 . 1.499(3) ?
  C5' C6 . 1.304(11) ?
  C5' C5' 2_556 1.934(11) ?
  C5 C6' . 1.088(11) ?