#------------------------------------------------------------------------------
#$Date: 2008-01-13 22:15:36 +0000 (Sun, 13 Jan 2008) $
#$Revision: 14 $
#$URL: svn://www.crystallography.net/cod/cif/2/2008964.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_2008964
_journal_name_full  'Acta Crystallographica'
_journal_year  1999
_journal_volume  C55
_publ_section_title
;
(+-)-(3'a\a,3'b\a,6'a\a,7'a\a)- and
(+-)-(3'a\a,3'b\b,6'a\b,7'a\a)-2,3,3a,3b,4,5,6,6a,7,7a-decahydro-5,5-
dimethylspiro[1,3-dioxane-2,5'-pentaleno[2,1-b]furan]-2'-one
;
loop_
_publ_author_name
  'Bats, Jan W.'
  '\"Ohlinger, Stefan H.'
  'Mulzer, Johann'
_chemical_formula_sum  'C15 H22 O4'
_chemical_formula_weight  266.33
_chemical_melting_point  358.0(10)
_symmetry_cell_setting  'triclinic'
_symmetry_space_group_name_H-M  ' P -1'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x, -y, -z'
_cell_length_a  5.6779(10)
_cell_length_b  6.3017(11)
_cell_length_c  20.480(3)
_cell_angle_alpha  88.370(11)
_cell_angle_beta  86.483(7)
_cell_angle_gamma  70.162(11)
_cell_volume  687.98(19)
_cell_formula_units_Z  2
_cell_measurement_temperature  134(2)
_exptl_crystal_density_diffrn  1.286
_diffrn_ambient_temperature  134(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
  O3 0.61349(11) 0.34963(10) 0.70213(3) 0.01822(15) Uani d . 1 . . O
  O4 0.73237(11) 0.65651(10) 0.66612(3) 0.01993(15) Uani d . 1 . . O
  O1 0.35795(11) 0.66046(11) 0.90795(3) 0.02242(16) Uani d . 1 . . O
  C12 0.93013(16) 0.29285(16) 0.61165(4) 0.01990(18) Uani d . 1 . . C
  C9 0.64785(14) 0.55149(14) 0.72087(4) 0.01522(17) Uani d . 1 . . C
  C10 0.39794(14) 0.71640(15) 0.74632(4) 0.01813(18) Uani d . 1 . . C
  C7 0.73411(14) 0.76408(14) 0.80838(4) 0.01686(17) Uani d . 1 . . C
  C11 0.83738(16) 0.19124(15) 0.67249(4) 0.01944(18) Uani d . 1 . . C
  C6 0.46926(14) 0.89541(14) 0.78180(4) 0.01763(18) Uani d . 1 . . C
  C8 0.81423(14) 0.52473(15) 0.77922(4) 0.01761(18) Uani d . 1 . . C
  O2 0.55222(16) 0.30200(13) 0.93613(3) 0.03348(19) Uani d . 1 . . O
  C13 0.95950(17) 0.51212(16) 0.63356(4) 0.02159(19) Uani d . 1 . . C
  C4 0.41960(15) 0.86867(15) 0.90052(4) 0.01952(18) Uani d . 1 . . C
  C3 0.70387(14) 0.78402(14) 0.88450(4) 0.01828(18) Uani d . 1 . . C
  C5 0.29863(15) 1.00315(15) 0.84195(4) 0.02048(19) Uani d . 1 . . C
  C1 0.56371(18) 0.48610(16) 0.92408(4) 0.0229(2) Uani d . 1 . . C
  C15 1.18409(19) 0.12882(19) 0.58659(5) 0.0295(2) Uani d . 1 . . C
  C2 0.78730(17) 0.56475(16) 0.92379(4) 0.02267(19) Uani d . 1 . . C
  C14 0.73848(19) 0.3416(2) 0.55886(5) 0.0298(2) Uani d . 1 . . C
  H10B 0.327(2) 0.627(2) 0.7773(6) 0.024(3) Uiso d . 1 . . H
  H13B 1.102(2) 0.4811(19) 0.6627(6) 0.023(3) Uiso d . 1 . . H
  H8B 0.772(2) 0.416(2) 0.8091(6) 0.026(3) Uiso d . 1 . . H
  H4 0.372(2) 0.952(2) 0.9436(6) 0.024(3) Uiso d . 1 . . H
  H7 0.855(2) 0.8359(18) 0.7906(5) 0.016(2) Uiso d . 1 . . H
  H6 0.479(2) 1.0136(19) 0.7501(6) 0.019(3) Uiso d . 1 . . H
  H3 0.779(2) 0.892(2) 0.8988(6) 0.029(3) Uiso d . 1 . . H
  H8A 0.997(2) 0.464(2) 0.7678(6) 0.028(3) Uiso d . 1 . . H
  H11B 0.977(2) 0.144(2) 0.7064(6) 0.032(3) Uiso d . 1 . . H
  H11A 0.788(2) 0.064(2) 0.6613(6) 0.020(3) Uiso d . 1 . . H
  H10A 0.285(2) 0.772(2) 0.7112(6) 0.029(3) Uiso d . 1 . . H
  H2B 0.814(2) 0.597(2) 0.9702(7) 0.033(3) Uiso d . 1 . . H
  H5B 0.123(2) 1.005(2) 0.8376(7) 0.031(3) Uiso d . 1 . . H
  H5A 0.294(2) 1.161(2) 0.8477(6) 0.029(3) Uiso d . 1 . . H
  H15A 1.242(3) 0.195(2) 0.5455(7) 0.039(3) Uiso d . 1 . . H
  H2A 0.941(2) 0.447(2) 0.9076(6) 0.034(3) Uiso d . 1 . . H
  H14C 0.576(3) 0.442(2) 0.5744(7) 0.040(4) Uiso d . 1 . . H
  H13A 0.990(2) 0.596(2) 0.5949(7) 0.031(3) Uiso d . 1 . . H
  H14B 0.711(3) 0.209(2) 0.5470(7) 0.037(3) Uiso d . 1 . . H
  H14A 0.797(3) 0.411(3) 0.5199(9) 0.061(5) Uiso d . 1 . . H
  H15C 1.318(3) 0.101(2) 0.6192(7) 0.041(4) Uiso d . 1 . . H
  H15B 1.159(3) -0.020(3) 0.5766(8) 0.056(4) Uiso d . 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
  O3 0.0178(3) 0.0170(3) 0.0207(3) -0.0076(2) 0.0036(2) -0.0036(2)
  O4 0.0241(3) 0.0173(3) 0.0177(3) -0.0069(2) 0.0027(2) 0.0021(2)
  O1 0.0225(3) 0.0234(3) 0.0233(3) -0.0107(3) 0.0019(2) -0.0008(3)
  C12 0.0197(4) 0.0235(4) 0.0170(4) -0.0083(3) 0.0021(3) -0.0034(3)
  C9 0.0156(3) 0.0147(4) 0.0157(4) -0.0058(3) 0.0000(3) 0.0002(3)
  C10 0.0134(3) 0.0180(4) 0.0212(4) -0.0027(3) -0.0021(3) -0.0017(3)
  C7 0.0139(3) 0.0176(4) 0.0188(4) -0.0050(3) 0.0001(3) -0.0013(3)
  C11 0.0202(4) 0.0159(4) 0.0208(4) -0.0048(3) 0.0035(3) -0.0024(3)
  C6 0.0154(3) 0.0151(4) 0.0206(4) -0.0031(3) -0.0008(3) 0.0004(3)
  C8 0.0151(3) 0.0184(4) 0.0167(4) -0.0020(3) -0.0015(3) -0.0012(3)
  O2 0.0562(5) 0.0231(4) 0.0231(4) -0.0168(3) 0.0031(3) -0.0009(3)
  C13 0.0235(4) 0.0243(4) 0.0191(4) -0.0118(3) 0.0052(3) -0.0017(3)
  C4 0.0183(4) 0.0190(4) 0.0208(4) -0.0059(3) 0.0021(3) -0.0041(3)
  C3 0.0157(3) 0.0195(4) 0.0196(4) -0.0056(3) -0.0007(3) -0.0041(3)
  C5 0.0165(4) 0.0171(4) 0.0248(4) -0.0017(3) 0.0000(3) -0.0028(3)
  C1 0.0322(4) 0.0219(4) 0.0138(4) -0.0085(4) 0.0013(3) -0.0023(3)
  C15 0.0259(4) 0.0313(5) 0.0290(5) -0.0081(4) 0.0097(4) -0.0076(4)
  C2 0.0236(4) 0.0227(4) 0.0183(4) -0.0029(3) -0.0035(3) -0.0017(3)
  C14 0.0314(5) 0.0424(6) 0.0182(4) -0.0151(4) -0.0032(3) -0.0027(4)
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
  O3 C9 . 1.4174(10) ?
  O3 C11 . 1.4350(10) ?
  O4 C9 . 1.4258(10) ?
  O4 C13 . 1.4381(11) ?
  O1 C1 . 1.3553(11) ?
  O1 C4 . 1.4701(11) ?
  C12 C15 . 1.5293(13) ?
  C12 C13 . 1.5295(13) ?
  C12 C11 . 1.5307(13) ?
  C12 C14 . 1.5317(12) ?
  C9 C10 . 1.5180(11) ?
  C9 C8 . 1.5388(11) ?
  C10 C6 . 1.5353(12) ?
  C7 C8 . 1.5462(12) ?
  C7 C3 . 1.5618(12) ?
  C7 C6 . 1.5725(11) ?
  C6 C5 . 1.5400(12) ?
  O2 C1 . 1.2017(12) ?
  C4 C5 . 1.5089(13) ?
  C4 C3 . 1.5356(11) ?
  C3 C2 . 1.5233(13) ?
  C1 C2 . 1.5111(14) ?