data_2005128
_journal_name_full  'Acta Crystallographica'
_journal_year      1996
_journal_volume    'C52'
_journal_page_first     1684
_journal_page_last     1686
_publ_section_title
;
TAPSO at Low Temperature
;
_chemical_formula_sum     'C7 H17 N O7 S'
_chemical_formula_weight     259.28
_symmetry_cell_setting     'Triclinic'
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
_symmetry_space_group_name_H-M     'P -1'
_cell_length_a     6.689(6)
_cell_length_b     8.790(9)
_cell_length_c     9.447(8)
_cell_angle_alpha     95.23(9)
_cell_angle_beta     104.88(7)
_cell_angle_gamma     92.21(6)
_cell_volume     533.5(9)
_cell_formula_units_Z     2
_exptl_crystal_density_diffrn     1.614
_cell_measurement_temperature     153(2)
loop_
_atom_site_label
_atom_site_occupancy
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
S1 1  .06814(10)  .74988(8)  .39123(7)  .0153(3)
O1 1  .1552(3)  .8261(2)  .2894(2)  .0241(5)
O2 1  .1714(3)  .7968(2)  .5458(2)  .0263(5)
O3 1  .0546(3)  .5826(2)  .3589(2)  .0226(5)
C1 1 -0.1915(4)  .8043(3)  .3601(3)  .0156(6)
C2 1 -0.3278(4)  .7309(3)  .4452(3)  .0167(6)
O4 1 -0.3483(3)  .5685(2)  .4197(2)  .0210(5)
C3 1 -0.2625(4)  .7832(3)  .6085(3)  .0172(6)
N1 1 -0.4175(4)  .7194(3)  .6806(3)  .0145(6)
C10 1 -0.3658(4)  .7426(3)  .8466(3)  .0143(6)
C11 1 -0.3088(4)  .9110(3)  .8964(3)  .0159(6)
C21 1 -0.5649(4)  .6884(3)  .8842(3)  .0153(6)
C31 1 -0.1837(4)  .6485(3)  .9127(3)  .0165(6)
O12 1 -0.4754(3)  .9932(2)  .8241(2)  .0201(5)
O22 1 -0.5323(3)  .7111(2) 1.0399(2)  .0197(5)
O32 1 -0.2291(3)  .4900(2)  .8673(2)  .0209(5)
H1A 1 -0.1873(4)  .9167(3)  .3835(3)  .019
H1B 1 -0.2598(4)  .7811(3)  .2537(3)  .019
H2 1 -0.4697(4)  .7671(3)  .4072(3)  .020
H4 1 -0.2332(12)  .5329(3)  .454(3)    .031
H3A 1 -0.1239(4)  .7475(3)  .6529(3)  .021
H3B 1 -0.2538(4)  .8964(3)  .6242(3)  .021
H11A 1 -0.2851(4)  .9305(3) 1.0045(3)  .019
H11B 1 -0.1804(4)  .9431(3)  .8705(3)  .019
H21A 1 -0.6816(4)  .7474(3)  .8355(3)  .018
H21B 1 -0.5995(4)  .5787(3)  .8489(3)  .018
H31A 1  -.0603(4)  .6835(3)  .8819(3)  .020
H31B 1 -0.1504(4)  .6656(3) 1.0215(3)  .020
H12 1 -0.465(5)   1.083(4)    .860(4)    .033(10)
H22 1 -0.611(5)    .659(4)   1.062(4)    .024(10)
H32 1 -0.171(6)    .466(4)    .801(4)    .036(11)
H1N 1 -0.535(5)    .762(3)    .649(3)    .012(7)
H2N 1 -0.434(5)    .627(4)    .653(3)    .015(8)