data_2000763
_journal_name_full  'Acta Cryst.'
_journal_year  1992
_journal_volume  C48
_journal_page_first  1267
_journal_page_last  1269
loop_
_publ_author_name
 'Paulus, E.F.'
 'Porz, Chr.'
_chemical_formula_moiety  'C6 H10 O6 S2,2(C4 H9 N1 O1)'
_chemical_formula_sum  'C14 H28 N2 O8 S2'
_chemical_formula_weight  416.5
_symmetry_cell_setting  monoclinic
_symmetry_space_group_name_H-M  'P 21/c'
_symmetry_space_group_name_Hall  ?
_cell_length_a  11.782(2)
_cell_length_b  9.058(2)
_cell_length_c  9.766(2)
_cell_angle_alpha  90.
_cell_angle_beta  109.300(10)
_cell_angle_gamma  90.
_cell_volume  984.7
_cell_formula_units_Z  2
_exptl_crystal_density_diffrn  1.405
_exptl_crystal_density_meas  1.40
_exptl_crystal_F_000  444
_exptl_absorpt_coefficient_mu  2.788
_diffrn_radiation_type  Cu
_diffrn_radiation_wavelength  1.5418
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
 C(1) .4797(2) .0555(2) .5441(2) .0340(10)
 C(2) .5440(2) .0847(3) .8277(2) .0410(10)
 C(3) .4123(2) .0588(2) .7429(2) .0390(10)
 C(4) .1240(3) .3894(5) .7755(4) .083(2)
 C(5) .0593(2) .2845(3) .6570(3) .0560(10)
 C(6) -.1223(3) .2049(5) .4726(4) .0800(10)
 C(7) -.1243(4) .4351(5) .6118(5) .092(2)
 N(1) -.0563(2) .3063(2) .5893(2) .0630(10)
 O(1) .40840(10)
      -.01880(10)
       .61470(10)
          .0370(10)
 O(2) .6008(2) -.0365(2) .9104(2) .0540(10)
 O(3) .3544(2) .1947(2) .7126(2) .0470(10)
 O(4) .11250(10)
      .1794(2) .6231(2) .0640(10)
 S(1) .60680(10)
      .13850(10)
         .68720(10)
         .0440(10)
 H(O2) .599(2)   -.110(3)   .864(3)   ?
 H(O3) .284(2)   .185(3)   .681(3)   ?
 H(1) .5601(15) -.132(2)   .514(2)   ?
 H(2) .5583(16) .168(2)   .893(2)   ?
 H(3) .3732(15) -.008(2)   .7939(19) ?
 H(41) .100(3)   .405(4)   .834(4)   ?
 H(42) .198(5)   .328(5)   .844(6)   ?
 H(43) .187(4)   .450(5)   .752(5)   ?
 H(61) -.083(3)   .121(4)   .468(5)   ?
 H(62) -.138(3)   .251(4)   .390(5)   ?
 H(63) -.207(3)   .183(4)   .474(4)   ?
 H(71) -.092(3)   .470(4)   .701(4)   ?
 H(72) -.163(4)   .488(5)   .524(5)   ?
 H(73) -.203(4)   .390(4)   .621(5)   ?