#------------------------------------------------------------------------------
#$Date: 2011-01-02 20:00:31 +0000 (Sun, 02 Jan 2011) $
#$Revision: 5310 $
#$URL: svn://www.crystallography.net/cod/cif/2/2009027.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_2009027
loop_
_publ_author_name
'Gzella, Andrzej'
_publ_section_title
;
Triterpenoide. XVI. 2-Formylderivate des Oleanons\"aure-methylesters
und Allo-betulons
;
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1730
_journal_page_last               1733
_journal_volume                  55
_journal_year                    1999
_chemical_formula_moiety         'C32 H48 O4'
_chemical_formula_sum            'C32 H48 O4'
_chemical_formula_weight         496.70
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P 21 21 21'
_cell_angle_alpha                90.000(6)
_cell_angle_beta                 90.000(8)
_cell_angle_gamma                90.000(8)
_cell_formula_units_Z            4
_cell_length_a                   6.8848(8)
_cell_length_b                   13.7645(10)
_cell_length_c                   29.628(2)
_cell_measurement_temperature    293(2)
_cell_volume                     2807.7(4)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.175
_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               2009027
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'
'-x+1/2, -y, 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
O1 .2279(3) 1.30920(10) -.00611(5) .0737(4) Uani d . 1 . . O
O2 .2851(3) 1.16028(11) -.05200(5) .0703(4) Uani d . 1 . . O
H2A .258(4) 1.230(2) -.0411(9) .094(9) Uiso d . 1 . . H
O3 -.05848(19) .67023(11) .22203(6) .0699(4) Uani d . 1 . . O
O4 .0951(2) .54035(9) .19632(5) .0620(4) Uani d . 1 . . O
C1 .2428(3) 1.09555(11) .06979(6) .0455(4) Uani d . 1 . . C
H1A .1481 1.1245 .0899 .055 Uiso calc . 1 . . H
H1B .3689 1.1000 .0842 .055 Uiso calc . 1 . . H
C2 .2475(3) 1.15275(12) .02648(6) .0461(4) Uani d . 1 . . C
C3 .2811(3) 1.10911(13) -.01443(6) .0496(4) Uani d . 1 . . C
C4 .3198(3) 1.00237(13) -.02081(5) .0491(4) Uani d . 1 . . C
C5 .3274(3) .94905(11) .02552(5) .0402(4) Uani d . 1 . . C
H5A .4592 .9603 .0369 .048 Uiso calc . 1 . . H
C6 .3101(3) .83894(12) .02099(5) .0456(4) Uani d . 1 . . C
H6A .1758 .8215 .0153 .055 Uiso calc . 1 . . H
H6B .3876 .8169 -.0044 .055 Uiso calc . 1 . . H
C7 .3793(3) .78961(11) .06386(5) .0427(4) Uani d . 1 . . C
H7A .5160 .8040 .0682 .051 Uiso calc . 1 . . H
H7B .3666 .7198 .0603 .051 Uiso calc . 1 . . H
C8 .2662(2) .82138(10) .10640(5) .0339(3) Uani d . 1 . . C
C9 .2461(2) .93374(10) .10791(5) .0334(3) Uani d . 1 . . C
H9A .3764 .9573 .1154 .040 Uiso calc . 1 . . H
C10 .1917(2) .98759(11) .06296(5) .0370(3) Uani d . 1 . . C
C11 .1200(2) .96257(11) .14831(5) .0390(3) Uani d . 1 . . C
H11A .1444 1.0302 .1555 .047 Uiso calc . 1 . . H
H11B -.0156 .9567 .1398 .047 Uiso calc . 1 . . H
C12 .1555(2) .90240(11) .18970(5) .0381(3) Uani d . 1 . . C
H12A .0938 .9219 .2161 .046 Uiso calc . 1 . . H
C13 .2667(2) .82401(10) .19207(5) .0330(3) Uani d . 1 . . C
C14 .3795(2) .78933(10) .15050(5) .0340(3) Uani d . 1 . . C
C15 .4045(3) .67766(11) .15041(5) .0420(4) Uani d . 1 . . C
H15A .2871 .6487 .1383 .050 Uiso calc . 1 . . H
H15B .5102 .6612 .1302 .050 Uiso calc . 1 . . H
C16 .4455(2) .63247(11) .19618(6) .0408(4) Uani d . 1 . . C
H16A .5719 .6538 .2067 .049 Uiso calc . 1 . . H
H16B .4491 .5623 .1931 .049 Uiso calc . 1 . . H
C17 .2912(2) .66034(11) .23103(5) .0387(3) Uani d . 1 . . C
C18 .2899(2) .77137(11) .23702(5) .0380(3) Uani d . 1 . . C
H18A .1762 .7876 .2555 .046 Uiso calc . 1 . . H
C19 .4706(3) .80591(12) .26309(5) .0458(4) Uani d . 1 . . C
H19A .5834 .7973 .2439 .055 Uiso calc . 1 . . H
H19B .4572 .8749 .2689 .055 Uiso calc . 1 . . H
C20 .5094(3) .75437(14) .30819(6) .0537(5) Uani d . 1 . . C
C21 .5087(3) .64495(14) .30029(6) .0522(4) Uani d . 1 . . C
H21A .6209 .6277 .2822 .063 Uiso calc . 1 . . H
H21B .5209 .6122 .3291 .063 Uiso calc . 1 . . H
C22 .3272(3) .60876(13) .27683(6) .0482(4) Uani d . 1 . . C
H22A .2162 .6193 .2964 .058 Uiso calc . 1 . . H
H22B .3389 .5394 .2717 .058 Uiso calc . 1 . . H
C23 .5193(4) .99293(15) -.04334(6) .0635(5) Uani d . 1 . . C
H23A .5535 .9255 -.0457 .076 Uiso calc R 1 . . H
H23B .6148 1.0262 -.0255 .076 Uiso calc R 1 . . H
H23C .5146 1.0212 -.0729 .076 Uiso calc R 1 . . H
C24 .1648(4) .96115(17) -.05350(6) .0709(6) Uani d . 1 . . C
H24A .1963 .8951 -.0608 .085 Uiso calc R 1 . . H
H24B .1626 .9994 -.0806 .085 Uiso calc R 1 . . H
H24C .0395 .9635 -.0393 .085 Uiso calc R 1 . . H
C25 -.0244(3) .98220(14) .05027(6) .0506(4) Uani d . 1 . . C
H25A -.0538 .9185 .0390 .061 Uiso calc R 1 . . H
H25B -.0522 1.0295 .0274 .061 Uiso calc R 1 . . H
H25C -.1022 .9952 .0765 .061 Uiso calc R 1 . . H
C26 .0644(2) .77314(11) .10503(6) .0420(3) Uani d . 1 . . C
H26A .0013 .7814 .1337 .050 Uiso calc R 1 . . H
H26B .0786 .7051 .0987 .050 Uiso calc R 1 . . H
H26C -.0126 .8029 .0818 .050 Uiso calc R 1 . . H
C27 .5850(2) .83488(13) .15319(6) .0454(4) Uani d . 1 . . C
H27A .6436 .8342 .1238 .054 Uiso calc R 1 . . H
H27B .6636 .7980 .1737 .054 Uiso calc R 1 . . H
H27C .5751 .9007 .1637 .054 Uiso calc R 1 . . H
C28 .0898(3) .62686(12) .21609(6) .0431(4) Uani d . 1 . . C
C29 .7099(4) .78617(18) .32480(8) .0753(7) Uani d . 1 . . C
H29A .8065 .7674 .3031 .090 Uiso calc R 1 . . H
H29B .7371 .7556 .3532 .090 Uiso calc R 1 . . H
H29C .7118 .8555 .3285 .090 Uiso calc R 1 . . H
C30 .3588(4) .78209(18) .34366(6) .0749(7) Uani d . 1 . . C
H30A .2318 .7639 .3333 .090 Uiso calc R 1 . . H
H30B .3628 .8510 .3486 .090 Uiso calc R 1 . . H
H30C .3870 .7489 .3714 .090 Uiso calc R 1 . . H
C31 .2228(3) 1.25424(14) .02782(8) .0590(5) Uani d . 1 . . C
H31A .207(4) 1.2878(18) .0585(8) .079(7) Uiso d . 1 . . H
C32 -.0881(3) .50175(17) .18171(8) .0712(6) Uani d . 1 . . C
H32A -.0676 .4406 .1668 .085 Uiso calc R 1 . . H
H32B -.1483 .5464 .1611 .085 Uiso calc R 1 . . H
H32C -.1711 .4923 .2074 .085 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
O1 .0882(11) .0514(8) .0814(10) .0086(7) .0089(9) .0261(7)
O2 .0979(11) .0645(9) .0485(7) -.0032(9) -.0066(7) .0195(6)
O3 .0352(7) .0695(9) .1049(11) .0050(7) .0022(7) -.0123(8)
O4 .0431(7) .0502(7) .0927(10) -.0027(6) -.0076(7) -.0130(7)
C1 .0601(11) .0356(7) .0409(8) .0021(8) -.0055(8) -.0005(6)
C2 .0492(10) .0412(8) .0479(9) -.0020(7) -.0051(8) .0078(7)
C3 .0549(11) .0522(9) .0417(9) -.0073(9) -.0099(8) .0097(7)
C4 .0646(11) .0495(9) .0331(7) -.0114(9) -.0048(7) -.0006(7)
C5 .0474(9) .0418(8) .0314(7) -.0043(7) -.0045(7) -.0024(6)
C6 .0566(10) .0439(8) .0363(8) -.0029(8) .0017(7) -.0076(6)
C7 .0514(10) .0386(8) .0382(7) .0058(7) .0055(7) -.0047(6)
C8 .0326(8) .0333(7) .0358(7) .0016(6) .0011(6) -.0031(6)
C9 .0331(8) .0332(7) .0339(7) .0008(6) -.0041(6) -.0018(5)
C10 .0410(8) .0359(7) .0341(7) -.0002(6) -.0055(6) .0008(6)
C11 .0425(9) .0364(7) .0380(7) .0099(7) -.0008(7) -.0021(6)
C12 .0415(9) .0397(7) .0330(7) .0072(7) .0031(6) -.0034(6)
C13 .0289(7) .0360(7) .0340(7) .0009(6) -.0013(6) -.0007(5)
C14 .0304(7) .0351(7) .0367(7) .0049(6) .0025(6) -.0003(6)
C15 .0437(9) .0376(8) .0447(8) .0096(7) .0069(7) -.0014(6)
C16 .0340(8) .0368(7) .0517(9) .0077(6) .0024(7) .0037(7)
C17 .0346(8) .0397(8) .0419(8) .0038(6) .0006(6) .0051(6)
C18 .0372(9) .0424(8) .0343(7) .0074(7) .0024(6) .0010(6)
C19 .0512(10) .0444(8) .0418(8) .0022(8) -.0089(7) .0002(7)
C20 .0630(12) .0591(10) .0390(8) .0108(9) -.0121(8) .0018(8)
C21 .0542(10) .0567(10) .0458(9) .0132(8) -.0078(8) .0102(8)
C22 .0493(10) .0472(9) .0481(9) .0050(8) .0006(8) .0119(7)
C23 .0901(16) .0557(10) .0447(9) -.0104(10) .0156(10) -.0035(8)
C24 .0928(17) .0779(14) .0420(9) -.0252(12) -.0210(11) .0055(9)
C25 .0456(10) .0579(10) .0483(9) .0021(8) -.0127(8) .0088(8)
C26 .0399(8) .0400(8) .0463(8) -.0040(7) -.0053(7) -.0015(7)
C27 .0309(8) .0583(10) .0469(9) .0024(8) -.0007(7) .0075(7)
C28 .0380(9) .0439(8) .0474(8) .0009(7) .0017(7) .0078(7)
C29 .0832(16) .0790(15) .0637(12) .0016(13) -.0340(12) .0023(11)
C30 .1034(19) .0799(15) .0415(10) .0304(14) .0000(11) .0038(9)
C31 .0654(13) .0460(9) .0656(12) .0032(9) .0008(10) .0124(9)
C32 .0542(12) .0685(12) .0908(15) -.0150(11) -.0094(11) -.0058(12)
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
O1 C31 . 1.258(2) yes
O2 C3 . 1.318(2) yes
O2 H2A . 1.03(3) ?
O3 C28 . 1.196(2) yes
O4 C28 . 1.327(2) yes
O4 C32 . 1.436(2) ?
C1 C2 . 1.506(2) yes
C1 C10 . 1.540(2) ?
C2 C3 . 1.372(2) yes
C2 C31 . 1.408(2) yes
C3 C4 . 1.505(3) yes
C4 C23 . 1.533(3) ?
C4 C24 . 1.549(3) ?
C4 C5 . 1.557(2) ?
C5 C6 . 1.526(2) ?
C5 C10 . 1.544(2) ?
C6 C7 . 1.517(2) ?
C7 C8 . 1.545(2) ?
C8 C26 . 1.541(2) ?
C8 C9 . 1.5534(19) ?
C8 C14 . 1.584(2) ?
C9 C11 . 1.531(2) ?
C9 C10 . 1.5694(19) ?
C10 C25 . 1.536(2) ?
C11 C12 . 1.500(2) ?
C12 C13 . 1.325(2) yes
C13 C18 . 1.524(2) ?
C13 C14 . 1.5326(19) ?
C14 C15 . 1.547(2) ?
C14 C27 . 1.550(2) ?
C15 C16 . 1.518(2) ?
C16 C17 . 1.530(2) ?
C17 C28 . 1.527(2) ?
C17 C18 . 1.539(2) ?
C17 C22 . 1.551(2) ?
C18 C19 . 1.540(2) ?
C19 C20 . 1.536(2) ?
C20 C21 . 1.524(3) ?
C20 C30 . 1.525(3) ?
C20 C29 . 1.529(3) ?
C21 C22 . 1.514(3) ?
C31 H31A . 1.02(2) ?