data_2000264
_journal_name_full 'Acta Cryst. C'
_journal_year   1991
_journal_volume  47
_journal_page_first  1595
_journal_page_last  1597
loop_
_publ_author_name
 'Habash, J.'
 'Beddoes, R.L.'
 'Smith, A.J.'
_chemical_formula_moiety  'C4 H18 N8 O13 S2 Th1,2(H2 O1)'
_chemical_formula_sum  'C4 H22 N8 O15 S2 Th1'
_chemical_formula_weight  718.42
_symmetry_cell_setting  monoclinic
_symmetry_space_group_name_H-M  'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_cell_length_a  16.170(10)
_cell_length_b  8.150(10)
_cell_length_c  32.010(10)
_cell_angle_alpha  90
_cell_angle_beta  93.52(4)
_cell_angle_gamma  90
_cell_volume  4210(6)
_cell_formula_units_Z  8
_exptl_crystal_density_diffrn  2.267
_exptl_crystal_density_meas  2.255
_exptl_crystal_F_000  2752
_exptl_absorpt_coefficient_mu  10.836
_diffrn_radiation_type  Mo
_diffrn_radiation_wavelength  0.71069
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
 Th1 .234490(10)
   .07784(2) .121332(6)
 S1 .33676(8) -.0298(2) .20504(4)
 S2 .12978(9) .1968(2) .04052(4)
 O1 .3450(2) -.0834(5) .16040(10)
 O2 .2648(2) .0826(5) .20200(10)
 O3 .3197(2) -.1718(5) .23100(10)
 O4 .4129(2) .0535(5) .22000(10)
 O5 .1100(3) .0627(5) .07010(10)
 O6 .2112(2) .2576(5) .05870(10)
 O7 .1350(3) .1376(6) -.00150(10)
 O8 .0694(3) .3296(6) .04220(10)
 O9 .1387(3) -.1107(5) .14910(10)
 O10 .2516(3) -.1581(5) .08120(10)
 O11 .1402(2) .2610(5) .14810(10)
 O12 .3164(2) .3115(5) .13910(10)
 O13 .3671(3) .0856(5) .0825(2)
 O14 .4636(3) .3930(7) .0747(2)
 O15 .4065(3) -.1188(8) .0166(2)
 N1 .1296(4) -.2140(10)
    .2133(2)
 N2 .0208(3) -.2299(8) .1651(2)
 N3 .1764(5) -.3860(8) .0859(2)
 N4 .2828(5) -.3754(8) .0420(2)
 N5 .0149(4) .3647(8) .1285(2)
 N6 .0557(4) .3361(8) .1975(2)
 N7 .3698(4) .5627(7) .1426(2)
 N8 .2879(5) .4723(9) .1932(2)
 C1 .0972(3) -.1823(7) .1760(2)
 C2 .2371(4) -.3053(7) .0700(2)
 C3 .0711(3) .3184(7) .1577(2)
 C4 .3241(4) .4459(7) .1579(2)
 H1 .109(5) -.270(10)
  .228(2)
 H2 .182(4) -.190(10)
  .219(2)
 H3 -.012(4) -.282(9) .180(2)
 H4 .004(4) -.219(9) .139(2)
 H5 .161(5) -.480(10)
  .081(3)
 H6 .144(5) -.340(10)
  .106(2)
 H7 .276(5) -.470(10)
  .042(3)
 H8 .330(4) -.280(10)
  .028(2)
 H9 -.036(4) .414(8) .135(2)
 H10 .022(5) .350(10)
  .108(2)
 H11 .011(4) .391(8) .201(2)
 H12 .096(4) .301(8) .217(2)
 H13 .373(4) .665(9) .149(2)
 H14 .397(4) .530(10)
  .125(2)
 H15 .281(5) .550(10)
  .204(3)
 H16 .254(5) .400(10)
  .202(2)
 H17 .3987 .1743 .0822
 H18 .3830 .0077 .0608
 H19 .4232 .4002 .0492
 H20 .4990 .5037 .0736