#------------------------------------------------------------------------------
#$Date: 2008-01-14 00:15:36 +0200 (Mon, 14 Jan 2008) $
#$Revision: 14 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2010660.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_2010660
_journal_name_full  'Acta Crystallographica, Section C'
_journal_year  2000
_journal_volume  56
_journal_page_first  e60
_journal_page_last  e61
_publ_section_title
;
Oleana-12(13),15(16)-diene-3\a,28-diyl diacetate
;
loop_
_publ_author_name
  'Bhattacharyya, Kinkini'
  'Kar, Tanusree'
  'Dutta, Pradeep Kumar'
  'Achari, Basudeb'
  'Bocelli, Gabriele'
  'Righi, Lara'
_chemical_formula_moiety  'C34 H52 O4'
_chemical_formula_sum  'C34 H52 O4'
_chemical_formula_weight  524.76
_chemical_melting_point  210\%
_symmetry_cell_setting  Orthorhombic
_symmetry_space_group_name_H-M  'P 21 21 21'
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'
_cell_length_a  16.645(2)
_cell_length_b  25.768(2)
_cell_length_c  7.066(3)
_cell_angle_alpha  90.00
_cell_angle_beta  90.00
_cell_angle_gamma  90.00
_cell_volume  3030.7(14)
_cell_formula_units_Z  4
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  1.150
_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_thermal_displace_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_group
_atom_site_type_symbol
  C1  .16372(14)  .07638(10)  -.0721(3)  .0446(5) Uani d . 1 . C
  H11  .18568  .10420  -.1488  .053 Uiso calc R 1 . H
  H12  .19215  .04476  -.1046  .053 Uiso calc R 1 . H
  C2  .07486(14)  .06966(10)  -.1204(4)  .0504(6) Uani d . 1 . C
  H21  .06878  .06353  -.2551  .060 Uiso calc R 1 . H
  H22  .05329  .03993  -.0532  .060 Uiso calc R 1 . H
  C3  .02932(14)  .11820(10)  -.0643(4)  .0486(6) Uani d . 1 . C
  H3  .05098  .14757  -.1362  .058 Uiso calc R 1 . H
  C4  .03352(14)  .13127(9)  .1469(4)  .0454(5) Uani d . 1 . C
  C5  .12459(13)  .13529(8)  .1948(3)  .0396(5) Uani d . 1 . C
  H5  .14409  .16433  .1179  .048 Uiso calc R 1 . H
  C6  .14221(14)  .15139(10)  .3992(4)  .0472(5) Uani d . 1 . C
  H61  .10515  .17847  .4376  .057 Uiso calc R 1 . H
  H62  .13470  .12189  .4827  .057 Uiso calc R 1 . H
  C7  .22851(14)  .17117(9)  .4155(4)  .0477(6) Uani d . 1 . C
  H71  .23915  .17978  .5468  .057 Uiso calc R 1 . H
  H72  .23342  .20285  .3423  .057 Uiso calc R 1 . H
  C8  .29297(13)  .13240(8)  .3473(3)  .0374(4) Uani d . 1 . C
  C9  .26807(12)  .10835(8)  .1552(3)  .0356(4) Uani d . 1 . C
  H9  .27223  .13693  .0643  .043 Uiso calc R 1 . H
  C10  .17872(12)  .08877(8)  .1376(3)  .0362(4) Uani d . 1 . C
  C11  .33042(13)  .06834(9)  .0886(4)  .0439(5) Uani d . 1 . C
  H111  .31665  .03480  .1418  .053 Uiso calc R 1 . H
  H112  .32714  .06539  -.0480  .053 Uiso calc R 1 . H
  C12  .41553(13)  .08103(8)  .1419(3)  .0409(5) Uani d . 1 . C
  H121  .45551  .05875  .0988  .049 Uiso calc R 1 . H
  C13  .43847(12)  .12148(8)  .2455(3)  .0378(4) Uani d . 1 . C
  C14  .37722(13)  .16097(8)  .3153(3)  .0407(5) Uani d . 1 . C
  C15  .40621(15)  .18537(9)  .4970(4)  .0496(6) Uani d . 1 . C
  H15  .37249  .20940  .5548  .059 Uiso calc R 1 . H
  C16  .47562(15)  .17545(9)  .5811(4)  .0498(6) Uani d . 1 . C
  H16  .48767  .19394  .6905  .060 Uiso calc R 1 . H
  C17  .53690(14)  .13625(9)  .5125(3)  .0436(5) Uani d . 1 . C
  C18  .52674(13)  .12937(9)  .2951(3)  .0409(5) Uani d . 1 . C
  H18  .55565  .09780  .2585  .049 Uiso calc R 1 . H
  C19  .56375(14)  .17482(9)  .1847(4)  .0481(5) Uani d . 1 . C
  H191  .56014  .16726  .0505  .058 Uiso calc R 1 . H
  H192  .53200  .20570  .2087  .058 Uiso calc R 1 . H
  C20  .6517(2)  .18660(10)  .2335(4)  .0514(6) Uani d . 1 . C
  C21  .6547(2)  .19803(10)  .4456(4)  .0545(6) Uani d . 1 . C
  H211  .7098  .20509  .4820  .065 Uiso calc R 1 . H
  H212  .6232  .22889  .4717  .065 Uiso calc R 1 . H
  C22  .62281(15)  .15345(10)  .5638(4)  .0505(6) Uani d . 1 . C
  H221  .62380  .16361  .6959  .061 Uiso calc R 1 . H
  H222  .65858  .12399  .5493  .061 Uiso calc R 1 . H
  C23  -.0054(2)  .18526(11)  .1746(5)  .0614(7) Uani d . 1 . C
  H231  .0230  .21048  .1002  .092 Uiso calc R 1 . H
  H232  -.0029  .19479  .3058  .092 Uiso calc R 1 . H
  H233  -.0606  .18400  .1348  .092 Uiso calc R 1 . H
  C24  -.01325(14)  .09234(11)  .2672(4)  .0548(6) Uani d . 1 . C
  H241  -.00918  .10182  .3982  .082 Uiso calc R 1 . H
  H242  .00873  .05825  .2493  .082 Uiso calc R 1 . H
  H243  -.06867  .09249  .2296  .082 Uiso calc R 1 . H
  C25  .16186(14)  .03893(8)  .2519(4)  .0447(5) Uani d . 1 . C
  H251  .17077  .04552  .3840  .067 Uiso calc R 1 . H
  H252  .19720  .01181  .2101  .067 Uiso calc R 1 . H
  H253  .10712  .02844  .2328  .067 Uiso calc R 1 . H
  C26  .30340(14)  .09098(10)  .5022(3)  .0465(5) Uani d . 1 . C
  H261  .34330  .06630  .4632  .070 Uiso calc R 1 . H
  H262  .25321  .07347  .5224  .070 Uiso calc R 1 . H
  H263  .32019  .10732  .6177  .070 Uiso calc R 1 . H
  C27  .36958(15)  .20543(9)  .1656(4)  .0536(6) Uani d . 1 . C
  H271  .35119  .19122  .0477  .080 Uiso calc R 1 . H
  H272  .42105  .22149  .1475  .080 Uiso calc R 1 . H
  H273  .33182  .23085  .2097  .080 Uiso calc R 1 . H
  C28  .51880(15)  .08502(10)  .6170(4)  .0533(6) Uani d . 1 . C
  H281  .52275  .09050  .7525  .064 Uiso calc R 1 . H
  H282  .46443  .07396  .5885  .064 Uiso calc R 1 . H
  C29  .7068(2)  .14118(13)  .1812(6)  .0678(8) Uani d . 1 . C
  H291  .7037  .13493  .0475  .102 Uiso calc R 1 . H
  H292  .6901  .11065  .2483  .102 Uiso calc R 1 . H
  H293  .7612  .14951  .2150  .102 Uiso calc R 1 . H
  C30  .6779(2)  .23517(14)  .1248(6)  .0810(10) Uani d . 1 . C
  H301  .6761  .22828  -.0087  .121 Uiso calc R 1 . H
  H302  .7316  .24435  .1607  .121 Uiso calc R 1 . H
  H303  .6422  .26332  .1541  .121 Uiso calc R 1 . H
  C31  -.0834(2)  .1411(2)  -.2569(4)  .0677(8) Uani d . 1 . C
  C32  -.1671(2)  .1253(3)  -.3093(7)  .115(2) Uani d . 1 . C
  H321  -.1980(8)  .1198(16)  -.1964(7)  .173 Uiso calc R 1 . H
  H322  -.1653(3)  .0937(10)  -.382(5)  .173 Uiso calc R 1 . H
  H323  -.1916(9)  .1522(8)  -.384(5)  .173 Uiso calc R 1 . H
  C33  .6281(2)  .02702(12)  .6849(6)  .0684(8) Uani d . 1 . C
  C34  .6841(2)  -.00991(14)  .5992(8)  .0949(13) Uani d . 1 . C
  H341  .7266(11)  .00869(14)  .537(4)  .142 Uiso calc R 1 . H
  H342  .6561(5)  -.0308(9)  .508(4)  .142 Uiso calc R 1 . H
  H343  .7063(15)  -.0318(9)  .6958(10)  .142 Uiso calc R 1 . H
  O1  -.05451(11)  .11039(9)  -.1199(3)  .0639(5) Uani d . 1 . O
  O2  -.0470(2)  .17556(11)  -.3291(4)  .0874(8) Uani d . 1 . O
  O3  .57489(11)  .04500(7)  .5600(3)  .0588(5) Uani d . 1 . O
  O4  .6297(2)  .04027(14)  .8470(5)  .1138(11) Uani d . 1 . O
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  .0374(10)  .0525(12)  .0438(11)  -.0002(9)  -.0012(9)  -.0056(10)
  C2  .0403(11)  .0622(14)  .0487(12)  -.0029(10)  -.0058(10)  -.0025(12)
  C3  .0346(10)  .0580(13)  .0532(13)  -.0029(10)  -.0054(10)  .0103(11)
  C4  .0356(10)  .0441(11)  .0565(13)  .0041(9)  -.0003(10)  .0048(10)
  C5  .0373(10)  .0360(10)  .0455(11)  .0017(8)  .0024(9)  .0028(9)
  C6  .0397(11)  .0471(12)  .0549(13)  .0061(9)  .0043(10)  -.0097(11)
  C7  .0412(11)  .0448(11)  .0571(13)  .0048(9)  -.0001(10)  -.0171(11)
  C8  .0368(10)  .0337(9)  .0415(10)  .0032(8)  -.0027(9)  -.0043(9)
  C9  .0352(10)  .0321(9)  .0394(10)  .0006(8)  -.0019(8)  -.0007(8)
  C10  .0348(9)  .0336(9)  .0401(10)  -.0005(8)  .0010(8)  .0007(9)
  C11  .0375(10)  .0444(11)  .0500(12)  .0025(9)  -.0015(10)  -.0135(10)
  C12  .0360(10)  .0420(10)  .0448(11)  .0037(8)  .0013(9)  -.0050(9)
  C13  .0371(10)  .0370(10)  .0392(10)  .0001(8)  -.0023(9)  .0023(9)
  C14  .0384(10)  .0359(10)  .0479(12)  .0003(8)  -.0038(9)  -.0019(9)
  C15  .0459(12)  .0419(11)  .0608(15)  .0060(9)  -.0066(11)  -.0139(11)
  C16  .0483(12)  .0494(12)  .0519(13)  .0033(10)  -.0078(11)  -.0097(11)
  C17  .0395(10)  .0437(11)  .0475(11)  .0012(9)  -.0074(10)  .0001(10)
  C18  .0362(10)  .0403(10)  .0463(11)  .0006(9)  -.0042(9)  -.0011(9)
  C19  .0425(12)  .0527(12)  .0491(12)  -.0051(10)  -.0047(10)  .0074(11)
  C20  .0418(12)  .0497(12)  .0627(15)  -.0071(10)  -.0054(11)  .0067(12)
  C21  .0488(12)  .0465(12)  .068(2)  -.0070(10)  -.0156(13)  -.0037(12)
  C22  .0451(12)  .0561(13)  .0504(13)  -.0018(11)  -.0130(11)  -.0001(11)
  C23  .0458(13)  .0549(14)  .084(2)  .0145(11)  -.0010(14)  .0017(15)
  C24  .0385(12)  .066(2)  .0599(15)  -.0055(11)  .0027(11)  .0058(13)
  C25  .0444(11)  .0359(10)  .0538(12)  -.0021(9)  .0018(10)  .0041(10)
  C26  .0451(12)  .0520(12)  .0424(11)  -.0002(10)  -.0001(10)  .0029(11)
  C27  .0446(11)  .0382(11)  .078(2)  -.0014(9)  -.0097(12)  .0121(12)
  C28  .0476(13)  .0549(13)  .0574(14)  .0059(11)  .0004(12)  .0126(12)
  C29  .0445(13)  .079(2)  .079(2)  .0013(13)  .0013(14)  -.010(2)
  C30  .066(2)  .081(2)  .096(2)  -.028(2)  -.011(2)  .032(2)
  C31  .0509(14)  .100(2)  .0524(14)  .026(2)  -.0039(13)  .001(2)
  C32  .050(2)  .205(5)  .091(3)  .020(3)  -.021(2)  .018(3)
  C33  .059(2)  .0553(15)  .091(2)  .0022(12)  -.018(2)  .012(2)
  C34  .067(2)  .068(2)  .150(4)  .011(2)  -.003(3)  .013(2)
  O1  .0374(8)  .0877(13)  .0666(11)  -.0035(9)  -.0113(9)  .0181(11)
  O2  .089(2)  .094(2)  .079(2)  .0228(15)  -.0081(14)  .0277(14)
  O3  .0589(10)  .0490(9)  .0685(12)  .0062(8)  -.0060(9)  .0057(9)
  O4  .124(2)  .125(2)  .093(2)  .049(2)  -.046(2)  -.004(2)
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 C2 . 1.528(3) ?
  C1 C10 . 1.536(3) ?
  C1 H11 .  .97 ?
  C1 H12 .  .97 ?
  C2 C3 . 1.515(4) ?
  C2 H21 .  .97 ?
  C2 H22 .  .97 ?
  C3 O1 . 1.463(3) yes
  C3 C4 . 1.532(4) ?
  C3 H3 .  .98 ?
  C4 C24 . 1.528(4) yes
  C4 C23 . 1.547(3) yes
  C4 C5 . 1.557(3) ?
  C5 C6 . 1.531(4) ?
  C5 C10 . 1.553(3) ?
  C5 H5 .  .98 ?
  C6 C7 . 1.529(3) ?
  C6 H61 .  .97 ?
  C6 H62 .  .97 ?
  C7 C8 . 1.543(3) ?
  C7 H71 .  .97 ?
  C7 H72 .  .97 ?
  C8 C26 . 1.539(3) yes
  C8 C9 . 1.548(3) ?
  C8 C14 . 1.600(3) yes
  C9 C11 . 1.537(3) ?
  C9 C10 . 1.576(3) ?
  C9 H9 .  .98 ?
  C10 C25 . 1.543(3) yes
  C11 C12 . 1.502(3) ?
  C11 H111 .  .97 ?
  C11 H112 .  .97 ?
  C12 C13 . 1.330(3) yes
  C12 H121 .  .93 ?
  C13 C14 . 1.522(3) ?
  C13 C18 . 1.524(3) ?
  C14 C15 . 1.509(3) ?
  C14 C27 . 1.564(3) yes
  C15 C16 . 1.324(4) yes
  C15 H15 .  .93 ?
  C16 C17 . 1.515(3) ?
  C16 H16 .  .93 ?
  C17 C22 . 1.540(3) ?
  C17 C28 . 1.542(3) ?
  C17 C18 . 1.556(3) ?
  C18 C19 . 1.536(3) ?
  C18 H18 .  .98 ?
  C19 C20 . 1.535(3) ?
  C19 H191 .  .97 ?
  C19 H192 .  .97 ?
  C20 C21 . 1.528(4) ?
  C20 C30 . 1.532(4) yes
  C20 C29 . 1.532(4) yes
  C21 C22 . 1.516(4) ?
  C21 H211 .  .97 ?
  C21 H212 .  .97 ?
  C22 H221 .  .97 ?
  C22 H222 .  .97 ?
  C23 H231 .  .96 ?
  C23 H232 .  .96 ?
  C23 H233 .  .96 ?
  C24 H241 .  .96 ?
  C24 H242 .  .96 ?
  C24 H243 .  .96 ?
  C25 H251 .  .96 ?
  C25 H252 .  .96 ?
  C25 H253 .  .96 ?
  C26 H261 .  .96 ?
  C26 H262 .  .96 ?
  C26 H263 .  .96 ?
  C27 H271 .  .96 ?
  C27 H272 .  .96 ?
  C27 H273 .  .96 ?
  C28 O3 . 1.448(3) ?
  C28 H281 .  .97 ?
  C28 H282 .  .97 ?
  C29 H291 .  .96 ?
  C29 H292 .  .96 ?
  C29 H293 .  .96 ?
  C30 H301 .  .96 ?
  C30 H302 .  .96 ?
  C30 H303 .  .96 ?
  C31 O2 . 1.189(4) yes
  C31 O1 . 1.340(4) ?
  C31 C32 . 1.499(5) ?
  C32 H321 .  .96 ?
  C32 H322 .  .96 ?
  C32 H323 .  .96 ?
  C33 O4 . 1.195(5) yes
  C33 O3 . 1.333(4) ?
  C33 C34 . 1.463(5) ?
  C34 H341 .  .96 ?
  C34 H342 .  .96 ?
  C34 H343 .  .96 ?