#------------------------------------------------------------------------------
#$Date: 2008-11-20 19:58:43 +0000 (Thu, 20 Nov 2008) $
#$Revision: 481 $
#$URL: svn://www.crystallography.net/cod/cif/2/2000769.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_2000769
_journal_name_full 'Acta Crystallographica Section C'
_journal_year  1992
_journal_volume 48
_journal_page_first  1279
_journal_page_last  1283
loop_
_publ_author_name
 'Mizuguchi, J.'
 'Rihs, G.'
_chemical_formula_moiety  'C18 H12 N2 S2,2(C2 H6 O1 S1)'
_chemical_formula_sum  'C22 H24 N2 O2 S4'
_chemical_formula_weight  476.6838
_symmetry_cell_setting  monoclinic
_symmetry_space_group_name_H-M  'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_cell_length_a  12.6740(10)
_cell_length_b  10.3180(10)
_cell_length_c  8.7610(10)
_cell_angle_alpha  90.
_cell_angle_beta  100.320(10)
_cell_angle_gamma  90.
_cell_volume  1127.1(4)
_cell_formula_units_Z  2
_exptl_crystal_density_diffrn  1.404
_exptl_crystal_density_meas  1.398
_exptl_crystal_F_000  500
_exptl_absorpt_coefficient_mu  4.25
_diffrn_radiation_type  Mo
_diffrn_radiation_wavelength  0.70926
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
 S1 .99480(10)
    .2756(2) .2799(2) .0320(10)
 S2 .74380(10)
    .3496(2) .4354(2) .0370(10)
 O1 .7052(3) .3884(5) .2693(4) .0370(10)
 N1 .8680(3) .4404(4) .0948(5) .0230(10)
 C1 .9703(4) .3876(5) .1437(5) .0210(10)
 C2 .8629(3) .5303(5) -.0179(5) .0200(10)
 C3 1.0335(3) .4563(5) .0493(5) .0200(10)
 C4 .7614(3) .5936(5) -.0853(5) .0240(10)
 C5 .6633(4) .5325(6) -.0723(6) .0290(10)
 C6 .5672(4) .5951(7) -.1366(6) .0360(10)
 C7 .5675(4) .7107(7) -.2092(7) .0360(10)
 C8 .6641(4) .7722(6) -.2222(7) .0390(10)
 C9 .7598(4) .7096(6) -.1616(7) .0330(10)
 C10 .6411(6) .4040(10)
       .5378(8) .0700(10)
 C11 .8411(5) .4653(8) .5190(8) .0460(10)
 H1 .818(7) .410(10)
       .130(10)
        ?
 H2 .664(4) .463(5) -.018(5) ?
 H3 .503(8) .560(10)
       -.090(10)
         ?
 H4 .506(6) .766(7) -.247(8) ?
 H5 .664(3) .849(4) -.284(4) ?
 H6 .821(6) .759(8) -.186(9) ?
 H7 .680(6) .372(8) .664(9) ?
 H8 .597(5) .342(7) .515(8) ?
 H9 .630(7) .498(9) .550(10)
         ?
 H10 .814(4) .544(6) .507(6) ?
 H11 .887(4) .483(5) .476(6) ?
 H12 .867(6) .426(8) .636(9) ?