data_2000768
_journal_name_full  'Acta Cryst.'
_journal_year  1992
_journal_volume  C48
_journal_page_first  1279
_journal_page_last  1283
loop_
_publ_author_name
 'Mizuguchi, J.'
 'Rihs, G.'
_chemical_formula_moiety  'C18 H12 N2 S2,2(C5 H9 N1 O1)'
_chemical_formula_sum  'C28 H30 N4 O2 S2'
_chemical_formula_weight  518.6907
_symmetry_cell_setting  triclinic
_symmetry_space_group_name_H-M  'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_cell_length_a  7.5270(10)
_cell_length_b  9.1570(10)
_cell_length_c  9.9880(10)
_cell_angle_alpha  96.390(10)
_cell_angle_beta  110.400(10)
_cell_angle_gamma  93.240(10)
_cell_volume  637.9(3)
_cell_formula_units_Z  1
_exptl_crystal_density_diffrn  1.350
_exptl_crystal_density_meas  1.345
_exptl_crystal_F_000  274
_exptl_absorpt_coefficient_mu  2.32
_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 .3073(3) .2148(2) .2941(2) .0360(10)
 O1 .2962(8) .4922(6) .0225(5) .0410(10)
 N1 .1159(9) .2191(6) .0146(5) .0250(10)
 N2 .4078(9) .7338(7) .0688(6) .0310(10)
 C1 .1540(10)
      .1406(7) .1322(7) .0250(10)
 C2 .0500(10)
      .0000(7) .0765(6) .0220(10)
 C3 -.0070(10)
    .1346(7) -.1098(6) .0220(10)
 C4 -.0620(10)
    .1982(7) -.2457(6) .0270(10)
 C5 -.0590(10)
    .3496(8) -.2461(7) .0320(10)
 C6 -.1140(10)
    .4078(8) -.3758(8) .0380(10)
 C7 -.17310(10)
     .3111(9) -.5057(8) .0420(10)
 C8 -.1800(10)
    .1615(9) -.5060(7) .0420(10)
 C9 -.1250(10)
    .1016(8) -.3780(7) .0330(10)
 C10 .3960(10)
    .6010(8) .1027(7) .0300(10)
 C11 .5340(10)
    .6010(9) .2578(8) .0370(10)
 C12 .5850(10)
    .7634(9) .3156(8) .0420(10)
 C13 .5470(10)
    .8418(9) .1812(8) .0380(10)
 C14 .3230(10)
    .7664(9) -.0779(7) .0390(10)
 H1 .170(10)
     .300(10)
      .000(9) ?
 H2 -.01(2) .42(2) -.14(2) ?
 H3 -.11(2) .530(10)
       -.380(10)
         ?
 H4 -.22(2) .36(2) -.61(2) ?
 H5 -.23(2) .09(2) -.61(2) ?
 H6 -.13(2) -.02(2) -.380(10)
          ?
 H7 .66(2) .540(10)
      .260(10)
       ?
 H8 .47(2) .540(10)
      .320(10)
       ?
 H9 .74(2) .780(10)
      .380(10)
       ?
 H10 .50(2) .800(10)
       .380(10)
        ?
 H11 .49(2) .95(2) .19(2) ?
 H12 .68(2) .860(10)
       .160(10)
        ?
 H13 .21(2) .69(2) -.140(10)
         ?
 H14 .42(2) .750(10)
       -.110(10)
         ?
 H15 .29(2) .89(2) -.080(10)
         ?