#------------------------------------------------------------------------------
#$Date: 2011-09-17 21:27:16 +0100 (Sat, 17 Sep 2011) $
#$Revision: 26029 $
#$URL: svn://www.crystallography.net/cod/cif/2/2005045.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_2005045
_publ_section_title
;
The Diels--Alder Adduct of an Enantiopure Sulfinyl Trialkoxycarbonyl Ethene
and Cyclopentadiene
;
_journal_name_full               'Acta Crystallographica C'
_journal_page_first              1548
_journal_page_last               1550
_journal_volume                  52
_journal_year                    1996
_chemical_formula_sum            'C28 H30 O7 S'
_chemical_formula_weight         510.58
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 91.02(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   8.738(2)
_cell_length_b                   9.998(2)
_cell_length_c                   15.307(3)
_cell_measurement_temperature    293(2)
_cell_volume                     1337.0(5)
_exptl_crystal_density_diffrn    1.268
_[local]_cod_cif_authors_sg_H-M  'P 21'
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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               2005045
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z'
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 .0428(2) .49589(13) .14456(9) .0733(4)
O1 1 .1692(5) .4368(5) .0947(3) .0965(14)
O2 1 -0.1495(4) .4140(4) .3474(3) .0773(11)
O3 1 -0.1118(3) .6161(3) .2879(2) .0629(8)
O4 1 .0870(4) .6212(5) .4289(3) .0839(11)
O5 1 .3197(6) .6968(5) .3984(3) .102(2)
O6 1 .4117(4) .6205(4) .1994(3) .0843(11)
O7 1 .1980(4) .7369(4) .2222(2) .0725(9)
C1 1 .1326(7) .3103(6) .2822(4) .0760(15)
H1 1 .0724(7) .2419(6) .2512(4) .091
C2 1 .0813(5) .4567(5) .2669(3) .0596(12)
C3 1 .2243(5) .5391(6) .3018(4) .0661(13)
C4 1 .3385(6) .4237(6) .3279(4) .082(2)
H4 1 .4465(6) .4492(6) .3336(4) .099
C5 1 .2715(8) .3571(7) .4053(5) .090(2)
H5 1 .3105(8) .3609(7) .4622(5) .108
C6 1 .1484(7) .2922(6) .3797(4) .084(2)
H6 1 .0829(7) .2439(6) .4151(4) .101
C7 1 .3002(7) .3203(6) .2575(5) .087(2)
H7A 1 .3140(7) .3540(6) .1987(5) .105
H7B 1 .3554(7) .2369(6) .2656(5) .105
C8 1 -.0704(5) .4902(5) .3081(3) .0617(11)
C9 1 -0.2468(6) .6650(6) .3317(4) .0751(15)
H9A 1 -0.2405(6) .6447(6) .3936(4) .090
H9B 1 -0.3382(6) .6233(6) .3073(4) .090
C10 1 .1958(6) .6249(6) .3830(4) .0711(14)
C11 1 .3172(11) .7915(10) .4731(5) .127(3)
H11A 1 .2182(11) .7877(10) .5007(5) .153
H11B 1 .3947(11) .7661(10) .5161(5) .153
C12 1 .3445(16) .9200(10) .4445(7) .167(5)
H12A 1 .2529(16) .9559(10) .4181(7) .200
H12B 1 .4246(16) .9188(10) .4024(7) .200
H12C 1 .3751(16) .9748(10) .4933(7) .200
C13 1 .2913(6) .6354(5) .2341(4) .0659(13)
C14 1 .2407(8) .8403(7) .1608(5) .091(2)
H14A 1 .2681(8) .7999(7) .1056(5) .109
H14B 1 .3291(8) .8888(7) .1835(5) .109
C15 1 .1130(11) .9323(10) .1473(8) .151(4)
H15A 1 .1389(11) .9967(10) .1034(8) .182
H15B 1 .0920(11) .9776(10) .2010(8) .182
H15C 1 .0241(11) .8831(10) .1284(8) .182
C21 1 -0.1206(6) .3906(5) .1234(3) .0642(12)
C22 1 -0.2652(6) .4459(6) .1272(3) .0750(14)
H22 1 -0.2777(6) .5324(6) .1483(3) .090
C23 1 -0.3893(7) .3740(7) .1001(4) .079(2)
H23 1 -0.4865(7) .4109(7) .1048(4) .095
C24 1 -0.3736(8) .2485(8) .0661(4) .088(2)
C25 1 -0.2271(9) .1949(7) .0623(4) .096(2)
H25 1 -0.2150(9) .1087(7) .0405(4) .115
C26 1 -0.1002(7) .2643(6) .0894(4) .078(2)
H26 1 -.0029(7) .2275(6) .0850(4) .093
C27 1 -0.5137(11) .1755(11) .0321(5) .135(4)
H27A 1 -0.5236(11) .1886(11) -.0299(5) .162
H27B 1 -0.6030(11) .2098(11) .0602(5) .162
H27C 1 -0.5036(11) .0817(11) .0444(5) .162
C31 1 -0.2521(6) .8133(5) .3178(4) .0670(14)
C32 1 -0.1649(8) .8988(8) .3668(5) .098(2)
H32 1 -.0992(8) .8642(8) .4096(5) .118
C33 1 -0.1714(12) 1.0367(10) .3546(6) .118(3)
H33 1 -0.1088(12) 1.0929(10) .3878(6) .142
C34 1 -0.2662(12) 1.0867(8) .2960(8) .123(3)
H34 1 -0.2749(12) 1.1790(8) .2900(8) .148
C35 1 -0.3506(10) 1.0062(9) .2447(7) .128(3)
H35 1 -0.4143(10) 1.0429(9) .2017(7) .154
C36 1 -0.3440(8) .8678(7) .2552(6) .101(2)
H36 1 -0.4030(8) .8127(7) .2190(6) .122