#------------------------------------------------------------------------------
#$Date: 2011-09-28 15:24:46 +0100 (Wed, 28 Sep 2011) $
#$Revision: 26848 $
#$URL: svn://www.crystallography.net/cod/cif/2/20/09/2200902.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_2200902
loop_
_publ_author_name
'Garzino, Fr\'ed\'eric'
'M\'eou, Alain'
'Brun, Pierre'
'P\`epe, G\'erard'
_publ_section_title
;
(2R,3R)-2-(4-Methoxyphenyl)-3-{1-[(3aS)-(3a\a,6\a,7a\a)-hexahydro-8,
8-dimethyl-3H-3a,6-methano-2,2-dioxo-2,1-benzoisothiazolyl]carbonyl}
-4-isopropoxycarbonyl-5-methyl-2,2-dihydrofuran
;
_journal_name_full               'Acta Crystallographica, Section E'
_journal_page_first              o310
_journal_page_last               o311
_journal_volume                  58
_journal_year                    2002
_chemical_formula_iupac          'C27 H35 N O7 S'
_chemical_formula_moiety         'C27 H35 N O7 S'
_chemical_formula_sum            'C27 H35 N O7 S'
_chemical_formula_weight         517.62
_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                 107.970(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   12.1894(7)
_cell_length_b                   8.9921(3)
_cell_length_c                   13.0425(8)
_cell_measurement_temperature    293(2)
_cell_volume                     1359.83(12)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.264
_[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               2200902
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z'
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
C1 .7590(4) .1820(4) 1.4594(3) .0781(10) Uani d . 1 . . C
H11 .8051 .1340 1.5241 .117 Uiso calc R 1 . . H
H12 .7509 .1171 1.3990 .117 Uiso calc R 1 . . H
H13 .6843 .2041 1.4655 .117 Uiso calc R 1 . . H
O2 .8136(2) .3163(2) 1.44387(15) .0653(6) Uani d . 1 . . O
C3 .7637(2) .3942(3) 1.3503(2) .0457(6) Uani d . 1 . . C
C4 .6625(2) .3525(3) 1.2732(2) .0510(6) Uani d . 1 . . C
H4 .6225 .2686 1.2834 .061 Uiso calc R 1 . . H
C5 .6213(2) .4367(3) 1.1809(2) .0484(6) Uani d . 1 . . C
H5 .5530 .4086 1.1293 .058 Uiso calc R 1 . . H
C6 .6791(2) .5623(3) 1.16288(18) .0379(5) Uani d . 1 . . C
C7 .7792(2) .6033(3) 1.24264(18) .0439(5) Uani d . 1 . . C
H7 .8188 .6880 1.2333 .053 Uiso calc R 1 . . H
C8 .8210(2) .5204(3) 1.3355(2) .0481(6) Uani d . 1 . . C
H8 .8881 .5498 1.3882 .058 Uiso calc R 1 . . H
C9 .63195(19) .6522(3) 1.06160(19) .0394(5) Uani d . 1 . . C
H9 .6752 .7454 1.0678 .047 Uiso calc R 1 . . H
O10 .51034(15) .6846(2) 1.04801(14) .0470(4) Uani d . 1 . . O
C11 .4443(2) .6078(3) .96175(19) .0420(5) Uani d . 1 . . C
C12 .5040(2) .5381(3) .90532(19) .0392(5) Uani d . 1 . . C
C13 .63085(19) .5694(3) .95591(17) .0376(5) Uani d . 1 . . C
H13A .6753 .4769 .9722 .045 Uiso calc R 1 . . H
C14 .3192(2) .6127(4) .9489(2) .0584(7) Uani d . 1 . . C
H141 .2770 .5668 .8819 .088 Uiso calc R 1 . . H
H142 .2951 .7143 .9491 .088 Uiso calc R 1 . . H
H143 .3045 .5602 1.0075 .088 Uiso calc R 1 . . H
C15 .4544(2) .4485(3) .8094(2) .0445(6) Uani d . 1 . . C
O16 .35240(17) .4308(2) .76475(16) .0591(5) Uani d . 1 . . O
O17 .53765(17) .3865(2) .77539(15) .0531(5) Uani d . 1 . . O
C18 .5000(3) .2781(4) .6872(3) .0692(9) Uani d . 1 . . C
H18 .4252 .2365 .6853 .083 Uiso calc R 1 . . H
C19 .5884(4) .1573(4) .7100(3) .0850(11) Uani d . 1 . . C
H191 .5652 .0823 .6551 .127 Uiso calc R 1 . . H
H192 .5955 .1139 .7790 .127 Uiso calc R 1 . . H
H193 .6614 .1981 .7105 .127 Uiso calc R 1 . . H
C20 .4884(4) .3609(6) .5824(3) .1016(15) Uani d . 1 . . C
H201 .4633 .2931 .5229 .152 Uiso calc R 1 . . H
H202 .5617 .4024 .5847 .152 Uiso calc R 1 . . H
H203 .4328 .4393 .5736 .152 Uiso calc R 1 . . H
C21 .6740(2) .6690(3) .8817(2) .0409(5) Uani d . 1 . . C
O22 .61499(17) .7664(2) .82772(19) .0686(6) Uani d . 1 . . O
N23 .78244(15) .6416(2) .87213(15) .0370(4) Uani d . 1 . . N
C24 .8229(2) .7316(3) .79590(19) .0404(5) Uani d . 1 . . C
H24 .8301 .8365 .8174 .048 Uiso calc R 1 . . H
C25 .9417(2) .6670(3) .79914(19) .0427(5) Uani d . 1 . . C
C26 1.0019(2) .6112(4) .9126(2) .0498(6) Uani d . 1 . . C
H26A 1.0593 .6826 .9517 .060 Uiso calc R 1 . . H
H26B 1.0402 .5173 .9101 .060 Uiso calc R 1 . . H
S27 .89428(5) .58802(9) .97727(5) .05254(19) Uani d . 1 . . S
O28 .87975(19) .4366(3) 1.0018(2) .0932(10) Uani d . 1 . . O
O29 .9098(2) .6926(4) 1.06203(17) .0987(11) Uani d . 1 . . O
C30 .7503(2) .7154(4) .6769(2) .0568(7) Uani d . 1 . . C
H30A .6899 .6418 .6680 .068 Uiso calc R 1 . . H
H30B .7160 .8094 .6471 .068 Uiso calc R 1 . . H
C31 .8406(2) .6640(4) .6247(2) .0598(7) Uani d . 1 . . C
H31 .8078 .6242 .5517 .072 Uiso calc R 1 . . H
C32 .9268(3) .7925(5) .6332(2) .0721(9) Uani d . 1 . . C
H32A .8869 .8866 .6136 .086 Uiso calc R 1 . . H
H32B .9747 .7749 .5873 .086 Uiso calc R 1 . . H
C33 .9996(2) .7909(4) .7538(2) .0579(7) Uani d . 1 . . C
H33A 1.0797 .7677 .7627 .070 Uiso calc R 1 . . H
H33B .9953 .8855 .7881 .070 Uiso calc R 1 . . H
C34 .9115(2) .5512(3) .7063(2) .0514(6) Uani d . 1 . . C
C35 1.0190(3) .4924(5) .6807(3) .0818(11) Uani d . 1 . . C
H351 .9953 .4324 .6167 .123 Uiso calc R 1 . . H
H352 1.0645 .4334 .7400 .123 Uiso calc R 1 . . H
H353 1.0641 .5747 .6695 .123 Uiso calc R 1 . . H
C36 .8441(3) .4143(4) .7229(3) .0675(8) Uani d . 1 . . C
H361 .8178 .3591 .6568 .101 Uiso calc R 1 . . H
H362 .7790 .4454 .7442 .101 Uiso calc R 1 . . H
H363 .8934 .3524 .7782 .101 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
C1 .116(3) .059(2) .0604(18) .0020(19) .0290(19) .0113(16)
O2 .0808(15) .0665(13) .0427(10) -.0010(11) .0103(10) .0045(9)
C3 .0529(15) .0495(15) .0383(12) .0023(11) .0194(11) -.0029(10)
C4 .0604(17) .0476(16) .0457(14) -.0119(12) .0174(12) -.0003(11)
C5 .0471(14) .0473(15) .0484(14) -.0121(11) .0113(11) -.0028(11)
C6 .0410(11) .0371(13) .0385(11) -.0034(9) .0167(9) -.0069(9)
C7 .0440(12) .0441(13) .0463(12) -.0095(11) .0179(10) -.0083(11)
C8 .0443(13) .0558(15) .0425(13) -.0048(11) .0110(11) -.0111(11)
C9 .0385(12) .0344(12) .0475(13) -.0026(9) .0164(10) -.0041(10)
O10 .0425(9) .0470(10) .0548(10) .0072(7) .0198(8) -.0058(8)
C11 .0416(12) .0376(13) .0477(12) .0022(10) .0152(10) .0034(10)
C12 .0397(12) .0366(13) .0430(12) -.0009(9) .0154(10) .0028(9)
C13 .0399(11) .0331(12) .0414(11) .0027(9) .0151(9) .0026(9)
C14 .0437(13) .0639(19) .0720(18) .0044(13) .0244(13) .0005(15)
C15 .0500(15) .0387(13) .0465(13) -.0054(10) .0172(11) .0039(10)
O16 .0484(11) .0605(12) .0622(12) -.0086(9) .0081(9) -.0052(10)
O17 .0558(11) .0604(12) .0479(10) -.0131(9) .0229(9) -.0170(8)
C18 .076(2) .073(2) .0667(19) -.0268(17) .0337(16) -.0320(16)
C19 .121(3) .057(2) .091(3) -.010(2) .054(2) -.0196(18)
C20 .111(3) .134(4) .0484(19) .012(3) .009(2) -.021(2)
C21 .0405(12) .0352(12) .0512(13) .0038(10) .0202(10) .0043(10)
O22 .0573(12) .0647(13) .0955(16) .0279(10) .0409(11) .0424(12)
N23 .0345(9) .0401(11) .0379(9) .0033(7) .0133(8) .0096(8)
C24 .0424(13) .0421(13) .0387(12) .0002(10) .0154(10) .0082(9)
C25 .0370(12) .0521(14) .0413(12) -.0054(10) .0157(10) -.0005(11)
C26 .0338(11) .0693(18) .0468(13) -.0052(11) .0130(10) .0001(12)
S27 .0371(3) .0800(5) .0395(3) .0008(3) .0105(2) .0148(3)
O28 .0540(13) .106(2) .121(2) .0194(13) .0294(13) .0802(18)
O29 .0636(14) .189(3) .0458(11) -.0204(17) .0206(10) -.0385(16)
C30 .0494(15) .076(2) .0438(14) .0042(13) .0128(12) .0144(13)
C31 .0527(15) .091(2) .0370(12) -.0090(15) .0150(11) -.0003(14)
C32 .073(2) .096(3) .0548(17) -.0107(18) .0314(16) .0172(17)
C33 .0521(16) .0677(19) .0582(16) -.0156(13) .0232(13) .0073(14)
C34 .0477(14) .0619(18) .0475(14) -.0026(12) .0189(11) -.0096(11)
C35 .072(2) .100(3) .082(2) .0074(19) .0358(19) -.024(2)
C36 .075(2) .0550(19) .074(2) -.0106(15) .0250(17) -.0213(15)
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
C1 O2 . 1.423(4) ?
O2 C3 . 1.376(3) ?
C3 C8 . 1.377(4) ?
C3 C4 . 1.381(4) ?
C4 C5 . 1.379(4) ?
C5 C6 . 1.389(3) ?
C6 C7 . 1.387(3) ?
C6 C9 . 1.504(3) ?
C7 C8 . 1.378(4) ?
C9 O10 . 1.467(3) ?
C9 C13 . 1.563(3) ?
O10 C11 . 1.354(3) ?
C11 C12 . 1.340(3) ?
C11 C14 . 1.482(3) ?
C12 C15 . 1.454(3) ?
C12 C13 . 1.509(3) ?
C13 C21 . 1.526(3) ?
C15 O16 . 1.210(3) ?
C15 O17 . 1.347(3) ?
O17 C18 . 1.469(3) ?
C18 C19 . 1.494(5) ?
C18 C20 . 1.524(6) ?
C21 O22 . 1.211(3) ?
C21 N23 . 1.388(3) ?
N23 C24 . 1.480(3) ?
N23 S27 . 1.6785(19) ?
C24 C30 . 1.538(4) ?
C24 C25 . 1.549(3) ?
C25 C26 . 1.520(3) ?
C25 C33 . 1.531(4) ?
C25 C34 . 1.552(4) ?
C26 S27 . 1.777(2) ?
S27 O29 . 1.419(3) ?
S27 O28 . 1.422(3) ?
C30 C31 . 1.533(4) ?
C31 C34 . 1.530(4) ?
C31 C32 . 1.542(5) ?
C32 C33 . 1.549(4) ?
C34 C36 . 1.533(4) ?
C34 C35 . 1.543(4) ?