#------------------------------------------------------------------------------
#$Date: 2008-01-26 13:05:32 +0000 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: svn://www.crystallography.net/cod/cif/2/2011904.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_2011904
_journal_name_full  'Acta Crystallographica, Section C'
_journal_year  2001
_journal_volume  57
_journal_page_first  441
_journal_page_last  443
_publ_section_title
;
Dimethyl dispiro[tricyclo[3.3.1.1^3,7^]decan-1,2'-bicyclo[1.1.0]butan-4',1"-
tricyclo[3.3.1.1^3,7^]decane]-1',3'-dicarboxylate, a strain-enhanced
bicyclo[1.1.0]butane with a very short intramolecular C---H...H---C contact
;
loop_
_publ_author_name
  'Bats, Jan W.'
  'Bolte, Michael'
  'Grundl, Marc A.'
  'Hashmi, A. Stephen K.'
_chemical_formula_moiety  'C26 H34 O4'
_chemical_formula_sum  'C26 H34 O4'
_chemical_formula_iupac  'C26 H34 O4'
_chemical_formula_weight  410.53
_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  9.710(2)
_cell_length_b  10.3412(12)
_cell_length_c  11.051(2)
_cell_angle_alpha  89.442(11)
_cell_angle_beta  82.317(14)
_cell_angle_gamma  70.628(8)
_cell_volume  1036.7(3)
_cell_formula_units_Z  2
_cell_measurement_temperature  143(2)
_exptl_crystal_density_diffrn  1.315
_diffrn_ambient_temperature  143(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  .42055(8)  .32625(8)  .57659(7)  .02072(16) Uani d . 1 . . O
  O2  .25334(9)  .24662(10)  .51236(8)  .0295(2) Uani d . 1 . . O
  O3  .37319(11)  .09580(9)  .12022(8)  .0303(2) Uani d . 1 . . O
  O4  .42088(11)  .00529(9)  .30046(9)  .0345(2) Uani d . 1 . . O
  C1  .35946(12)  .31470(12)  .70090(10)  .0227(2) Uani d . 1 . . C
  H1A  .4143  .3441  .7570  .036 Uiso calc R 1 . . H
  H1B  .3669  .2191  .7152  .036 Uiso calc R 1 . . H
  H1C  .2557  .3731  .7150  .036 Uiso calc R 1 . . H
  C2  .35698(10)  .28582(10)  .49006(9)  .01687(19) Uani d . 1 . . C
  C3  .43031(10)  .30462(10)  .36752(9)  .01465(18) Uani d . 1 . . C
  C4  .45481(10)  .22145(10)  .24934(9)  .01527(18) Uani d . 1 . . C
  C5  .41527(11)  .09617(10)  .23112(10)  .0188(2) Uani d . 1 . . C
  C6  .32966(17)  -.01992(14)  .09111(13)  .0390(3) Uani d . 1 . . C
  H6A  .2767  .0001  .0199  .062 Uiso calc R 1 . . H
  H6B  .2652  -.0368  .1611  .062 Uiso calc R 1 . . H
  H6C  .4176  -.1014  .0726  .062 Uiso calc R 1 . . H
  C7  .35160(10)  .36726(10)  .25817(9)  .01417(18) Uani d . 1 . . C
  C8  .37632(10)  .48833(10)  .18828(9)  .01560(18) Uani d . 1 . . C
  H8  .4838  .4766  .1765  .019 Uiso calc R 1 . . H
  C9  .28983(12)  .62223(10)  .26257(10)  .0203(2) Uani d . 1 . . C
  H9A  .3235  .6183  .3436  .024 Uiso calc R 1 . . H
  H9B  .3081  .7007  .2197  .024 Uiso calc R 1 . . H
  C10  .12491(12)  .64259(11)  .27870(10)  .0212(2) Uani d . 1 . . C
  H10  .0689  .7296  .3272  .025 Uiso calc R 1 . . H
  C11  .07358(11)  .64998(11)  .15280(10)  .0230(2) Uani d . 1 . . C
  H11A  -.0335  .6652  .1625  .028 Uiso calc R 1 . . H
  H11B  .0916  .7279  .1087  .028 Uiso calc R 1 . . H
  C12  .15783(11)  .51578(11)  .07917(9)  .0204(2) Uani d . 1 . . C
  H12  .1237  .5200  -.0027  .025 Uiso calc R 1 . . H
  C13  .13139(11)  .39529(11)  .14811(10)  .0207(2) Uani d . 1 . . C
  H13A  .1842  .3089  .0996  .025 Uiso calc R 1 . . H
  H13B  .0248  .4078  .1597  .025 Uiso calc R 1 . . H
  C14  .18625(10)  .38593(10)  .27338(9)  .01628(19) Uani d . 1 . . C
  H14  .1683  .3071  .3178  .020 Uiso calc R 1 . . H
  C15  .10014(11)  .52073(11)  .34696(9)  .0199(2) Uani d . 1 . . C
  H15A  -.0063  .5327  .3595  .024 Uiso calc R 1 . . H
  H15B  .1334  .5169  .4282  .024 Uiso calc R 1 . . H
  C16  .32288(11)  .49341(11)  .06308(9)  .0192(2) Uani d . 1 . . C
  H16A  .3429  .5690  .0165  .023 Uiso calc R 1 . . H
  H16B  .3773  .4063  .0161  .023 Uiso calc R 1 . . H
  C17  .58552(10)  .22727(10)  .31183(9)  .01446(18) Uani d . 1 . . C
  C18  .69998(10)  .29134(10)  .25623(9)  .01571(18) Uani d . 1 . . C
  H18  .6490  .3806  .2200  .019 Uiso calc R 1 . . H
  C19  .78388(11)  .31636(10)  .35730(10)  .01844(19) Uani d . 1 . . C
  H19A  .8543  .3623  .3231  .022 Uiso calc R 1 . . H
  H19B  .7134  .3774  .4227  .022 Uiso calc R 1 . . H
  C20  .86764(11)  .18011(11)  .41104(10)  .0199(2) Uani d . 1 . . C
  H20  .9242  .1972  .4748  .024 Uiso calc R 1 . . H
  C21  .97368(11)  .08379(11)  .30920(10)  .0210(2) Uani d . 1 . . C
  H21A 1.0462  .1259  .2715  .025 Uiso calc R 1 . . H
  H21B 1.0282  -.0040  .3439  .025 Uiso calc R 1 . . H
  C22  .88707(11)  .05673(10)  .21186(10)  .0189(2) Uani d . 1 . . C
  H22  .9563  -.0076  .1465  .023 Uiso calc R 1 . . H
  C23  .77315(11)  -.00646(10)  .27077(10)  .0187(2) Uani d . 1 . . C
  H23A  .8241  -.0948  .3065  .022 Uiso calc R 1 . . H
  H23B  .7177  -.0247  .2078  .022 Uiso calc R 1 . . H
  C24  .66555(10)  .09231(10)  .37140(9)  .01657(19) Uani d . 1 . . C
  H24  .5918  .0504  .4095  .020 Uiso calc R 1 . . H
  C25  .75475(11)  .11592(11)  .46857(9)  .0197(2) Uani d . 1 . . C
  H25A  .6875  .1775  .5353  .024 Uiso calc R 1 . . H
  H25B  .8060  .0274  .5039  .024 Uiso calc R 1 . . H
  C26  .80737(11)  .19318(10)  .15616(9)  .01813(19) Uani d . 1 . . C
  H26A  .8803  .2347  .1182  .022 Uiso calc R 1 . . H
  H26B  .7526  .1768  .0918  .022 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  .0228(4)  .0253(4)  .0160(3)  -.0119(3)  .0008(3)  -.0013(3)
  O2  .0273(4)  .0459(5)  .0245(4)  -.0233(4)  -.0077(3)  .0145(4)
  O3  .0477(5)  .0270(4)  .0242(4)  -.0224(4)  -.0067(4)  -.0036(3)
  O4  .0429(5)  .0250(4)  .0464(5)  -.0212(4)  -.0192(4)  .0140(4)
  C1  .0262(5)  .0254(5)  .0167(5)  -.0103(4)  .0008(4)  .0012(4)
  C2  .0157(4)  .0148(4)  .0193(5)  -.0036(3)  -.0038(3)  .0053(3)
  C3  .0140(4)  .0141(4)  .0165(4)  -.0051(3)  -.0035(3)  .0033(3)
  C4  .0149(4)  .0139(4)  .0178(4)  -.0054(3)  -.0033(3)  .0021(3)
  C5  .0145(4)  .0157(4)  .0261(5)  -.0056(3)  -.0016(4)  .0002(4)
  C6  .0529(8)  .0343(7)  .0393(7)  -.0273(6)  -.0047(6)  -.0125(6)
  C7  .0132(4)  .0146(4)  .0154(4)  -.0050(3)  -.0036(3)  .0023(3)
  C8  .0137(4)  .0167(4)  .0169(4)  -.0052(3)  -.0035(3)  .0049(3)
  C9  .0242(5)  .0160(5)  .0219(5)  -.0072(4)  -.0057(4)  .0032(4)
  C10  .0211(5)  .0173(5)  .0204(5)  -.0009(4)  -.0012(4)  .0020(4)
  C11  .0166(4)  .0244(5)  .0239(5)  -.0012(4)  -.0036(4)  .0091(4)
  C12  .0173(4)  .0285(5)  .0161(5)  -.0070(4)  -.0060(4)  .0058(4)
  C13  .0183(4)  .0263(5)  .0204(5)  -.0096(4)  -.0077(4)  .0033(4)
  C14  .0133(4)  .0190(5)  .0176(4)  -.0063(3)  -.0034(3)  .0042(4)
  C15  .0163(4)  .0233(5)  .0167(5)  -.0029(4)  -.0004(4)  .0031(4)
  C16  .0168(4)  .0243(5)  .0152(4)  -.0052(4)  -.0021(3)  .0046(4)
  C17  .0134(4)  .0139(4)  .0170(4)  -.0052(3)  -.0036(3)  .0030(3)
  C18  .0139(4)  .0152(4)  .0192(5)  -.0059(3)  -.0038(3)  .0044(3)
  C19  .0172(4)  .0179(5)  .0217(5)  -.0071(4)  -.0042(4)  -.0001(4)
  C20  .0183(4)  .0226(5)  .0204(5)  -.0072(4)  -.0078(4)  .0026(4)
  C21  .0144(4)  .0212(5)  .0260(5)  -.0033(4)  -.0050(4)  .0039(4)
  C22  .0169(4)  .0177(5)  .0203(5)  -.0040(4)  -.0012(4)  .0002(4)
  C23  .0188(4)  .0140(4)  .0230(5)  -.0048(4)  -.0040(4)  .0021(4)
  C24  .0156(4)  .0146(4)  .0193(5)  -.0042(3)  -.0040(3)  .0050(3)
  C25  .0191(4)  .0213(5)  .0176(5)  -.0046(4)  -.0050(4)  .0042(4)
  C26  .0177(4)  .0208(5)  .0173(5)  -.0082(4)  -.0026(4)  .0029(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
  O1 C2 . 1.3442(13) ?
  O1 C1 . 1.4420(13) ?
  O2 C2 . 1.2001(13) ?
  O3 C5 . 1.3431(14) ?
  O3 C6 . 1.4470(14) ?
  O4 C5 . 1.1986(13) ?
  C2 C3 . 1.4857(14) ?
  C3 C17 . 1.5006(13) ?
  C3 C4 . 1.5182(14) ?
  C3 C7 . 1.5387(13) ?
  C4 C5 . 1.4907(13) ?
  C4 C7 . 1.5039(13) ?
  C4 C17 . 1.5417(13) ?
  C7 C8 . 1.5338(13) ?
  C7 C14 . 1.5382(13) ?
  C8 C16 . 1.5360(14) ?
  C8 C9 . 1.5372(14) ?
  C9 C10 . 1.5301(15) ?
  C10 C11 . 1.5323(15) ?
  C10 C15 . 1.5326(15) ?
  C11 C12 . 1.5324(16) ?
  C12 C16 . 1.5272(14) ?
  C12 C13 . 1.5299(15) ?
  C13 C14 . 1.5394(14) ?
  C14 C15 . 1.5397(15) ?
  C17 C18 . 1.5329(13) ?
  C17 C24 . 1.5443(13) ?
  C18 C26 . 1.5337(14) ?
  C18 C19 . 1.5384(14) ?
  C19 C20 . 1.5336(14) ?
  C20 C25 . 1.5279(15) ?
  C20 C21 . 1.5332(15) ?
  C21 C22 . 1.5319(15) ?
  C22 C23 . 1.5340(14) ?
  C22 C26 . 1.5346(14) ?
  C23 C24 . 1.5412(14) ?
  C24 C25 . 1.5353(14) ?