#------------------------------------------------------------------------------
#$Date: 2008-01-13 22:15:36 +0000 (Sun, 13 Jan 2008) $
#$Revision: 14 $
#$URL: svn://www.crystallography.net/cod/cif/2/2011225.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_2011225
_journal_name_full  'Acta Crystallographica, Section C'
_journal_year  2000
_journal_volume  56
_journal_page_first  983
_journal_page_last  985
_publ_section_title
;
Triterpenoide. XX. 3\b-Acetoxy-12-oxo-18\b-olean- und
3\b-Acetoxy-12,19-dioxo-9(11),13(18)-oleandien-28-s\"aure-methylester
;
loop_
_publ_author_name
  'Gzella, Andrzej'
_chemical_formula_moiety  'C33 H46 O6'
_chemical_formula_sum  'C33 H46 O6'
_chemical_formula_weight  538.70
_symmetry_cell_setting  Monoclinic
_symmetry_space_group_name_H-M  'P 21'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x, y+1/2, -z'
_cell_length_a  7.9348(8)
_cell_length_b  15.8841(10)
_cell_length_c  12.1480(8)
_cell_angle_alpha  90.00
_cell_angle_beta  99.041(7)
_cell_angle_gamma  90.00
_cell_volume  1512.1(2)
_cell_formula_units_Z  2
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  1.183
_diffrn_ambient_temperature  293(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  -.21451(17)  .55406(8)  .66832(10)  .0593(3) Uani d . 1 . . O
  O2  -.3845(2)  .54561(11)  .79746(15)  .0908(5) Uani d . 1 . . O
  O3  -.09466(16)  .02786(8)  .79924(15)  .0776(5) Uani d . 1 . . O
  O4  .0972(2)  -.10255(9)  .70074(10)  .0794(5) Uani d . 1 . . O
  O5  .6296(2)  -.13339(10)  .81373(15)  .0829(5) Uani d . 1 . . O
  O6  .51164(17)  -.03240(10)  .70121(10)  .0673(4) Uani d . 1 . . O
  C1  -.1905(2)  .31773(11)  .67054(15)  .0535(4) Uani d . 1 . . C
  H1A  -.2631  .2756  .6291  .064 Uiso calc . 1 . . H
  H1B  -.1983  .3109  .7489  .064 Uiso calc . 1 . . H
  C2  -.2544(2)  .40533(12)  .63256(16)  .0587(4) Uani d . 1 . . C
  H2A  -.2489  .4124  .5539  .070 Uiso calc . 1 . . H
  H2B  -.3723  .4118  .6432  .070 Uiso calc . 1 . . H
  C3  -.1461(2)  .47068(11)  .69874(14)  .0505(4) Uani d . 1 . . C
  H3A  -.1508  .4614  .7780  .061 Uiso calc . 1 . . H
  C4  .0410(2)  .46894(10)  .68189(14)  .0483(3) Uani d . 1 . . C
  C5  .10629(19)  .37714(9)  .70842(12)  .0417(3) Uani d . 1 . . C
  H5A  .1051  .3703  .7885  .050 Uiso calc . 1 . . H
  C6  .2918(2)  .36398(10)  .69473(15)  .0515(4) Uani d . 1 . . C
  H6A  .2996  .3561  .6165  .062 Uiso calc . 1 . . H
  H6B  .3581  .4134  .7210  .062 Uiso calc . 1 . . H
  C7  .3637(2)  .28714(10)  .76072(16)  .0520(4) Uani d . 1 . . C
  H7A  .3716  .2996  .8395  .062 Uiso calc . 1 . . H
  H7B  .4787  .2773  .7458  .062 Uiso calc . 1 . . H
  C8  .25957(18)  .20516(9)  .73558(12)  .0402(3) Uani d . 1 . . C
  C9  .06651(18)  .22143(9)  .71069(11)  .0391(3) Uani d . 1 . . C
  C10  -.00415(19)  .30333(9)  .65292(12)  .0423(3) Uani d . 1 . . C
  C11  -.04033(19)  .16081(10)  .73254(14)  .0482(3) Uani d . 1 . . C
  H11A  -.1567  .1713  .7147  .058 Uiso calc . 1 . . H
  C12  .0117(2)  .07969(9)  .78201(14)  .0480(3) Uani d . 1 . . C
  C13  .19797(18)  .06521(9)  .81609(11)  .0377(3) Uani d . 1 . . C
  C14  .30427(18)  .14448(9)  .83941(11)  .0380(3) Uani d . 1 . . C
  C15  .49523(19)  .12273(10)  .85929(14)  .0466(3) Uani d . 1 . . C
  H15A  .5326  .1134  .7880  .056 Uiso calc . 1 . . H
  H15B  .5588  .1702  .8948  .056 Uiso calc . 1 . . H
  C16  .5356(2)  .04522(11)  .93160(14)  .0507(4) Uani d . 1 . . C
  H16A  .5059  .0563 1.0047  .061 Uiso calc . 1 . . H
  H16B  .6574  .0346  .9410  .061 Uiso calc . 1 . . H
  C17  .4402(2)  -.03397(10)  .88293(12)  .0443(3) Uani d . 1 . . C
  C18  .25840(18)  -.01318(9)  .83012(10)  .0380(3) Uani d . 1 . . C
  C19  .1516(2)  -.08985(9)  .79642(12)  .0438(3) Uani d . 1 . . C
  C20  .1377(2)  -.15324(10)  .88818(14)  .0510(4) Uani d . 1 . . C
  C21  .3225(3)  -.17453(12)  .94023(18)  .0651(5) Uani d . 1 . . C
  H21A  .3200  -.2107 1.0043  .078 Uiso calc . 1 . . H
  H21B  .3754  -.2060  .8863  .078 Uiso calc . 1 . . H
  C22  .4321(2)  -.09837(12)  .97692(15)  .0601(4) Uani d . 1 . . C
  H22A  .5470  -.1172 1.0054  .072 Uiso calc . 1 . . H
  H22B  .3874  -.0707 1.0374  .072 Uiso calc . 1 . . H
  C23  .1392(3)  .52821(12)  .7689(2)  .0713(5) Uani d . 1 . . C
  H23A  .2575  .5289  .7605  .086 Uiso calc R 1 . . H
  H23B  .1283  .5088  .8423  .086 Uiso calc R 1 . . H
  H23C  .0931  .5840  .7583  .086 Uiso calc R 1 . . H
  C24  .0627(3)  .49946(12)  .56554(17)  .0660(5) Uani d . 1 . . C
  H24A  -.0007  .4635  .5104  .079 Uiso calc R 1 . . H
  H24B  .1813  .4979  .5581  .079 Uiso calc R 1 . . H
  H24C  .0211  .5561  .5551  .079 Uiso calc R 1 . . H
  C25  -.0049(3)  .29330(12)  .52662(14)  .0621(4) Uani d . 1 . . C
  H25A  .1094  .2987  .5108  .074 Uiso calc R 1 . . H
  H25B  -.0756  .3361  .4872  .074 Uiso calc R 1 . . H
  H25C  -.0490  .2388  .5031  .074 Uiso calc R 1 . . H
  C26  .3089(2)  .16279(12)  .63033(14)  .0567(4) Uani d . 1 . . C
  H26A  .2570  .1081  .6208  .068 Uiso calc R 1 . . H
  H26B  .4307  .1571  .6388  .068 Uiso calc R 1 . . H
  H26C  .2697  .1969  .5662  .068 Uiso calc R 1 . . H
  C27  .2557(2)  .18357(10)  .94685(13)  .0495(4) Uani d . 1 . . C
  H27A  .1381  .2005  .9334  .059 Uiso calc R 1 . . H
  H27B  .3264  .2318  .9680  .059 Uiso calc R 1 . . H
  H27C  .2724  .1427 1.0057  .059 Uiso calc R 1 . . H
  C28  .5381(2)  -.07352(11)  .79715(15)  .0524(4) Uani d . 1 . . C
  C29  .0445(3)  -.23155(12)  .8402(2)  .0741(6) Uani d . 1 . . C
  H29A  .0470  -.2732  .8977  .089 Uiso calc R 1 . . H
  H29B  .0993  -.2534  .7812  .089 Uiso calc R 1 . . H
  H29C  -.0718  -.2176  .8114  .089 Uiso calc R 1 . . H
  C30  .0427(3)  -.11365(14)  .97568(16)  .0657(5) Uani d . 1 . . C
  H30A  -.0742  -.1040  .9436  .079 Uiso calc R 1 . . H
  H30B  .0955  -.0611 1.0002  .079 Uiso calc R 1 . . H
  H30C  .0471  -.1511 1.0381  .079 Uiso calc R 1 . . H
  C31  -.3343(2)  .58312(12)  .72457(16)  .0591(4) Uani d . 1 . . C
  C32  -.3974(4)  .66756(15)  .6834(2)  .0868(7) Uani d . 1 . . C
  H32A  -.4647  .6619  .6109  .104 Uiso calc R 1 . . H
  H32B  -.3019  .7038  .6788  .104 Uiso calc R 1 . . H
  H32C  -.4661  .6913  .7339  .104 Uiso calc R 1 . . H
  C33  .6086(3)  -.0621(2)  .6175(2)  .0969(9) Uani d . 1 . . C
  H33A  .7276  -.0634  .6482  .116 Uiso calc R 1 . . H
  H33B  .5911  -.0248  .5545  .116 Uiso calc R 1 . . H
  H33C  .5713  -.1177  .5943  .116 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  .0627(7)  .0506(7)  .0693(7)  .0175(5)  .0252(6)  .0143(5)
  O2  .1008(12)  .0907(11)  .0935(10)  .0298(10)  .0541(9)  .0193(9)
  O3  .0403(7)  .0520(7)  .1358(13)  -.0097(5)  -.0004(7)  .0288(8)
  O4  .1217(13)  .0654(8)  .0466(6)  -.0336(8)  -.0010(7)  -.0070(6)
  O5  .0647(9)  .0624(8)  .1261(13)  .0229(7)  .0288(8)  -.0061(8)
  O6  .0606(8)  .0871(9)  .0575(7)  .0111(7)  .0200(6)  -.0093(6)
  C1  .0356(8)  .0489(9)  .0734(10)  .0005(6)  .0007(7)  .0134(8)
  C2  .0385(9)  .0567(10)  .0788(11)  .0065(7)  .0027(8)  .0156(8)
  C3  .0501(9)  .0473(8)  .0568(8)  .0106(7)  .0166(7)  .0133(7)
  C4  .0455(9)  .0412(8)  .0603(9)  .0018(6)  .0146(7)  .0045(7)
  C5  .0384(8)  .0406(7)  .0477(7)  -.0011(6)  .0118(6)  .0042(6)
  C6  .0386(8)  .0435(8)  .0757(11)  -.0047(6)  .0190(7)  .0052(7)
  C7  .0330(8)  .0442(8)  .0785(11)  -.0047(6)  .0076(7)  .0048(7)
  C8  .0351(7)  .0389(7)  .0473(7)  -.0008(5)  .0089(6)  -.0005(5)
  C9  .0333(7)  .0414(7)  .0419(7)  -.0001(5)  .0031(5)  .0011(5)
  C10  .0383(8)  .0419(7)  .0460(7)  -.0009(6)  .0040(6)  .0059(6)
  C11  .0316(7)  .0447(8)  .0657(9)  -.0015(6)  -.0004(6)  .0069(7)
  C12  .0360(8)  .0399(7)  .0665(9)  -.0034(6)  .0028(7)  .0055(6)
  C13  .0336(7)  .0405(7)  .0384(6)  -.0003(5)  .0035(5)  -.0004(5)
  C14  .0309(7)  .0383(7)  .0438(7)  .0002(5)  .0023(5)  -.0040(5)
  C15  .0303(7)  .0455(8)  .0615(8)  -.0017(6)  -.0006(6)  -.0054(7)
  C16  .0397(8)  .0528(9)  .0557(8)  .0064(7)  -.0050(6)  -.0050(7)
  C17  .0392(8)  .0443(7)  .0480(7)  .0075(6)  .0028(6)  -.0001(6)
  C18  .0383(7)  .0409(7)  .0344(6)  .0016(6)  .0047(5)  -.0003(5)
  C19  .0479(8)  .0383(7)  .0454(7)  .0014(6)  .0077(6)  -.0032(6)
  C20  .0545(9)  .0414(8)  .0570(9)  .0005(7)  .0090(7)  .0062(6)
  C21  .0598(11)  .0513(10)  .0831(12)  .0098(8)  .0077(9)  .0216(9)
  C22  .0523(10)  .0626(10)  .0615(10)  .0092(8)  -.0033(8)  .0171(8)
  C23  .0644(13)  .0477(9)  .1008(15)  -.0004(8)  .0102(11)  -.0135(10)
  C24  .0730(12)  .0517(10)  .0812(12)  .0084(8)  .0367(10)  .0200(9)
  C25  .0809(13)  .0566(10)  .0462(9)  .0065(9)  .0023(8)  .0053(7)
  C26  .0595(10)  .0626(10)  .0516(8)  .0103(8)  .0196(7)  .0015(7)
  C27  .0526(9)  .0483(8)  .0472(8)  .0025(7)  .0068(7)  -.0065(6)
  C28  .0400(8)  .0497(9)  .0684(10)  .0034(7)  .0110(7)  -.0092(7)
  C29  .0787(14)  .0436(9)  .1010(16)  -.0081(9)  .0174(12)  .0052(9)
  C30  .0632(12)  .0778(13)  .0594(10)  -.0017(10)  .0198(8)  .0075(9)
  C31  .0585(10)  .0590(10)  .0624(10)  .0091(8)  .0173(8)  -.0012(8)
  C32  .0933(17)  .0647(13)  .1067(17)  .0278(12)  .0289(14)  .0013(12)
  C33  .0716(14)  .151(3)  .0755(13)  .0003(16)  .0337(11)  -.0333(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
  O1 C31 . 1.337(2) ?
  O1 C3 . 1.4567(19) ?
  O2 C31 . 1.187(2) ?
  O3 C12 . 1.2202(19) ?
  O4 C19 . 1.1918(19) ?
  O5 C28 . 1.194(2) ?
  O6 C28 . 1.324(2) ?
  O6 C33 . 1.447(2) ?
  C1 C2 . 1.527(2) ?
  C1 C10 . 1.544(2) ?
  C2 C3 . 1.498(3) ?
  C3 C4 . 1.530(2) ?
  C4 C24 . 1.529(2) ?
  C4 C23 . 1.534(3) ?
  C4 C5 . 1.564(2) ?
  C5 C6 . 1.522(2) ?
  C5 C10 . 1.553(2) ?
  C6 C7 . 1.521(2) ?
  C7 C8 . 1.547(2) ?
  C8 C9 . 1.536(2) ?
  C8 C26 . 1.549(2) ?
  C8 C14 . 1.5828(19) ?
  C9 C11 . 1.337(2) ?
  C9 C10 . 1.5413(19) ?
  C10 C25 . 1.542(2) ?
  C11 C12 . 1.454(2) ?
  C12 C13 . 1.489(2) ?
  C13 C18 . 1.336(2) ?
  C13 C14 . 1.5172(19) ?
  C14 C15 . 1.536(2) ?
  C14 C27 . 1.548(2) ?
  C15 C16 . 1.517(2) ?
  C16 C17 . 1.538(2) ?
  C17 C18 . 1.520(2) ?
  C17 C28 . 1.529(2) ?
  C17 C22 . 1.542(2) ?
  C18 C19 . 1.503(2) ?
  C19 C20 . 1.519(2) ?
  C20 C29 . 1.516(3) ?
  C20 C30 . 1.531(3) ?
  C20 C21 . 1.541(3) ?
  C21 C22 . 1.515(3) ?
  C31 C32 . 1.490(3) ?