data_2000701
_journal_name_full  'Acta Cryst.'
_journal_year  1992
_journal_volume  C48
_journal_page_first  1497
_journal_page_last  1499
loop_
_publ_author_name
 'Vojtechovsky, J.'
 'Hasek, J.'
_chemical_formula_moiety  'C29 H22 O1 S1,0.25(C6 H6)'
_chemical_formula_sum  'C30.5 H23.5 O1 S1'
_chemical_formula_weight  439.57
_symmetry_cell_setting  triclinic
_symmetry_space_group_name_H-M  'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_cell_length_a  10.622(3)
_cell_length_b  11.448(2)
_cell_length_c  12.343(3)
_cell_angle_alpha  96.08(2)
_cell_angle_beta  69.42(2)
_cell_angle_gamma  67.69(2)
_cell_volume  1249.3(6)
_cell_formula_units_Z  2
_exptl_crystal_density_diffrn  1.161
_exptl_crystal_density_meas  ?
_exptl_crystal_F_000  461
_exptl_absorpt_coefficient_mu  1.249
_diffrn_radiation_type  Cu
_diffrn_radiation_wavelength  1.54184
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
 C2 .1229(4) .3488(3) -.2390(3) .065(2)
 C3 .2696(4) .3112(3) -.2826(3) .070(2)
 C4 .3610(4) .3658(3) -.3650(3) .065(2)
 C5 .2615(4) .4928(3) -.3797(3) .065(2)
 C6 .1149(4) .5489(3) -.3450(3) .063(2)
 C21 .0468(4) .2876(3) -.1562(3) .071(2)
 C22 .0661(6) .2802(4) -.0509(4) .093(2)
 C23 -.0005(7) .2192(5) .0245(4) .119(3)
 C24 -.0838(7) .1667(6) -.0011(6) .130(3)
 C25 -.1077(5) .1746(4) -.1061(6) .117(3)
 C26 -.0406(4) .2363(4) -.1828(4) .087(2)
 C61 .0319(4) .6756(3) -.3649(3) .064(2)
 C62 .0700(4) .7774(4) -.3500(3) .071(2)
 C63 -.0015(5) .8939(4) -.3739(4) .087(2)
 C64 -.1147(5) .9104(4) -.4111(4) .095(2)
 C65 -.1550(5) .8107(4) -.4244(4) .093(2)
 C66 -.0827(4) .6947(4) -.4011(3) .078(2)
 C411 .4638(4) .2627(3) -.4870(3) .065(2)
 C412 .4683(4) .2898(4) -.5944(3) .082(2)
 C413 .5641(5) .1953(4) -.7032(4) .102(3)
 C414 .6583(5) .0702(4) -.7079(4) .092(2)
 C415 .6548(4) .0416(4) -.6027(4) .084(2)
 C416 .5593(4) .1360(4) -.4934(4) .077(2)
 C421 .4527(4) .4022(3) -.3046(3) .068(2)
 C422 .3781(5) .4809(4) -.1878(4) .093(2)
 C423 .4549(6) .5207(5) -.1334(5) .109(2)
 C424 .6052(5) .4818(4) -.1941(4) .096(3)
 C425 .6805(5) .4023(4) -.3094(4) .088(3)
 C426 .6051(4) .3617(4) -.3648(3) .072(2)
 S1 -.00370(10)
     .47470(10)
        -.27570(10)
         .0740(10)
 O1 -.1251(3) .5698(3) -.1619(2) .098(2)
 C7 .3511(14) .119(2)   .1114(17) 1.67(3)
 C8 .4164(14) .158(2)   .0122(16) .73(4)
 C9 .5396(14) .065(2)   -.0906(17) .78(3)
 C10 .5975(14) -.067(2)   -.0943(16) .50(2)
 C11 .5321(14) -.107(2)   .0049(17) .269(18)
 C12 .4089(14) -.014(2)   .1078(17) .57(4)
 H3 .327(4)   .235(4)   -.255(3)   ?
 H5 .320(4)   .539(3)   -.415(3)   ?
 H22 .124(5)   .318(4)   -.032(4)   ?
 H23 .0150(7) .2133(6) .1061(4) ?
 H24 -.140(5)   .122(5)   .063(4)   ?
 H25 -.1762(5) .1342(4) -.1265(6) ?
 H26 -.050(4)   .241(3)   -.255(3)   ?
 H62 .139(4)   .771(3)   -.321(3)   ?
 H63 .038(5)   .948(4)   -.365(3)   ?
 H64 -.1711(5) 1.0014(4) -.4294(4) ?
 H65 -.2431(5) .8233(4) -.4533(4) ?
 H66 -.109(3)   .626(3)   -.411(3)   ?
 H412 .3954(4) .3866(4) -.5935(3) ?
 H413 .5656(5) .2194(4) -.7857(4) ?
 H414 .7331(5) -.0032(4) -.7934(4) ?
 H415 .719(4)   -.050(4)   -.607(3)   ?
 H416 .559(4)   .117(4)   -.417(3)   ?
 H422 .280(4)   .508(3)   -.144(3)   ?
 H423 .401(5)   .580(5)   -.057(5)   ?
 H424 .6643(5) .5137(4) -.1516(4) ?
 H425 .784(5)   .372(4)   -.356(4)   ?
 H426 .6663(4) .2980(3) -.4557(3) ?