#------------------------------------------------------------------------------
#$Date: 2011-01-02 20:00:31 +0000 (Sun, 02 Jan 2011) $
#$Revision: 5310 $
#$URL: svn://www.crystallography.net/cod/cif/2/2011529.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_2011529
loop_
_publ_author_name
'Kansikas, Jarno'
'Sipil\"a, Kaija'
_publ_section_title
;
 (1S,2R,2'S)- and
 (1S,2S,2'S)-1-phenyl-2-phenylthio-2-(tetrahydropyran-2'-ylthio)ethanol
 diastereoisomers at 193 K
;
_journal_name_full               'Acta Crystallographica, Section C'
_journal_page_first              1383
_journal_page_last               1385
_journal_volume                  56
_journal_year                    2000
_chemical_formula_sum            'C19 H22 O2 S2'
_chemical_formula_weight         346.49
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P n a 21'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.699(3)
_cell_length_b                   18.507(4)
_cell_length_c                   5.6150(11)
_cell_measurement_temperature    193(2)
_cell_volume                     1735.3(6)
_diffrn_ambient_temperature      193(2)
_exptl_crystal_density_diffrn    1.326
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               2011529
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z+1/2'
'x+1/2, -y+1/2, z'
'-x+1/2, y+1/2, z+1/2'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_type_symbol
S1 .23623(4) .70736(3) .17049(13) .03011(16) Uani d . 1 . . S
S2 .38132(4) .64424(3) .39707(13) .02748(16) Uani d . 1 . . S
O1 .37724(12) .79253(10) .0716(4) .0320(5) Uani d . 1 . . O
H1B .4084(19) .7668(18) .035(8) .046(10) Uiso d . 1 . . H
O2 .46600(11) .71428(8) .7459(3) .0290(4) Uani d . 1 . . O
C1 .31414(13) .72258(11) .3906(5) .0245(5) Uani d . 1 . . C
H1C .2892 .7292 .5511 .029 Uiso calc R 1 . . H
C2 .35963(15) .79237(12) .3199(5) .0252(5) Uani d . 1 . . C
H2A .4112 .7940 .4101 .030 Uiso calc R 1 . . H
C3 .16364(14) .65281(11) .3183(5) .0242(5) Uani d . 1 . . C
C4 .17452(15) .61730(13) .5342(5) .0285(5) Uani d . 1 . . C
H4B .2235 .6219 .6189 .034 Uiso calc R 1 . . H
C5 .11303(15) .57505(14) .6243(5) .0346(6) Uani d . 1 . . C
H5A .1204 .5505 .7713 .041 Uiso calc R 1 . . H
C6 .04094(16) .56805(14) .5035(6) .0378(6) Uani d . 1 . . C
H6A -.0009 .5393 .5677 .045 Uiso calc R 1 . . H
C7 .03066(16) .60348(13) .2885(6) .0339(6) Uani d . 1 . . C
H7B -.0183 .5986 .2038 .041 Uiso calc R 1 . . H
C8 .09133(15) .64597(12) .1964(5) .0300(6) Uani d . 1 . . C
H8B .0837 .6706 .0496 .036 Uiso calc R 1 . . H
C9 .31300(14) .86086(11) .3734(5) .0240(5) Uani d . 1 . . C
C10 .26004(14) .89072(13) .2068(5) .0286(5) Uani d . 1 . . C
H10C .2510 .8670 .0592 .034 Uiso calc R 1 . . H
C11 .22089(16) .95500(14) .2578(6) .0338(6) Uani d . 1 . . C
H11C .1847 .9749 .1451 .041 Uiso calc R 1 . . H
C12 .23407(16) .99016(14) .4702(6) .0357(7) Uani d . 1 . . C
H12B .2076 1.0345 .5022 .043 Uiso calc R 1 . . H
C13 .28526(16) .96144(13) .6358(5) .0356(6) Uani d . 1 . . C
H13B .2936 .9856 .7829 .043 Uiso calc R 1 . . H
C14 .32537(16) .89631(13) .5884(5) .0296(6) Uani d . 1 . . C
H14B .3609 .8765 .7033 .036 Uiso calc R 1 . . H
C15 .42028(15) .65086(12) .7034(5) .0262(5) Uani d . 1 . . C
H15B .3728 .6530 .8118 .031 Uiso calc R 1 . . H
C16 .46675(16) .58295(13) .7683(6) .0346(6) Uani d . 1 . . C
H16B .4722 .5802 .9436 .041 Uiso calc R 1 . . H
H16C .4362 .5400 .7150 .041 Uiso calc R 1 . . H
C17 .54955(15) .58140(13) .6559(7) .0382(6) Uani d . 1 . . C
H17B .5445 .5755 .4813 .046 Uiso calc R 1 . . H
H17C .5801 .5397 .7187 .046 Uiso calc R 1 . . H
C18 .59453(16) .65137(15) .7110(7) .0403(7) Uani d . 1 . . C
H18C .6055 .6548 .8839 .048 Uiso calc R 1 . . H
H18D .6463 .6522 .6250 .048 Uiso calc R 1 . . H
C19 .54267(15) .71439(13) .6321(5) .0324(6) Uani d . 1 . . C
H19A .5706 .7602 .6693 .039 Uiso calc R 1 . . H
H19B .5351 .7120 .4574 .039 Uiso calc R 1 . . H
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
S1 .0326(3) .0331(3) .0247(3) -.0056(2) -.0049(3) .0032(3)
S2 .0314(3) .0225(3) .0286(3) .0036(2) -.0006(3) -.0045(3)
O1 .0367(11) .0294(9) .0298(10) .0070(8) .0112(9) .0004(8)
O2 .0349(9) .0249(8) .0272(9) .0041(7) .0015(8) -.0063(7)
C1 .0269(11) .0226(10) .0240(11) .0027(8) -.0024(11) -.0020(10)
C2 .0264(12) .0246(11) .0247(12) .0014(9) .0011(10) .0004(10)
C3 .0267(12) .0189(10) .0269(12) -.0005(8) .0003(10) -.0032(10)
C4 .0330(13) .0271(12) .0253(12) .0054(10) -.0037(11) -.0021(11)
C5 .0409(14) .0296(12) .0331(15) .0063(10) .0034(12) .0036(12)
C6 .0355(14) .0287(13) .0492(17) .0020(10) .0081(14) .0006(13)
C7 .0290(13) .0285(12) .0443(16) .0009(10) -.0066(12) -.0069(12)
C8 .0341(13) .0257(12) .0301(14) .0030(9) -.0035(12) -.0030(11)
C9 .0266(11) .0207(10) .0245(12) -.0022(8) .0030(10) .0015(10)
C10 .0322(12) .0287(11) .0251(14) .0017(9) .0019(11) -.0002(11)
C11 .0360(13) .0311(13) .0344(14) .0061(10) .0025(12) .0071(11)
C12 .0412(15) .0226(12) .0434(17) .0013(10) .0184(13) .0005(12)
C13 .0507(15) .0283(12) .0278(14) -.0076(11) .0107(13) -.0065(11)
C14 .0370(14) .0308(12) .0210(12) -.0042(10) .0022(10) -.0010(10)
C15 .0261(12) .0259(11) .0267(12) .0022(8) .0024(10) .0013(10)
C16 .0362(14) .0286(12) .0389(15) -.0002(10) -.0033(13) .0086(12)
C17 .0371(13) .0287(12) .0490(16) .0101(10) -.0005(15) -.0048(13)
C18 .0273(13) .0441(16) .0496(19) .0008(10) .0027(13) -.0059(14)
C19 .0355(13) .0297(12) .0319(14) -.0087(9) .0049(12) -.0031(11)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
S1 C3 . 1.783(2) yes
S1 C1 . 1.816(3) yes
S2 C1 . 1.834(2) yes
S2 C15 . 1.843(3) yes
O1 C2 . 1.425(3) yes
O2 C15 . 1.420(3) yes
O2 C19 . 1.431(3) yes
C1 C2 . 1.550(3) yes
C2 C9 . 1.518(3) ?
C3 C4 . 1.391(4) ?
C3 C8 . 1.394(4) ?
C4 C5 . 1.386(4) ?
C5 C6 . 1.388(4) ?
C6 C7 . 1.385(5) ?
C7 C8 . 1.383(4) ?
C9 C14 . 1.389(4) ?
C9 C10 . 1.401(4) ?
C10 C11 . 1.387(4) ?
C11 C12 . 1.376(4) ?
C12 C13 . 1.370(4) ?
C13 C14 . 1.404(3) ?
C15 C16 . 1.521(3) ?
C16 C17 . 1.520(4) ?
C17 C18 . 1.529(4) ?
C18 C19 . 1.519(4) ?