#------------------------------------------------------------------------------
#$Date: 2009-11-16 01:43:51 +0000 (Mon, 16 Nov 2009) $
#$Revision: 853 $
#$URL: svn://www.crystallography.net/cod/cif/2/2007128.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_2007128
_journal_name_full 'Acta Crystallographica Section C'
_journal_year  1998
_journal_volume 54
_journal_page_first  392
_journal_page_last  398
_publ_section_title
;
Synthesis and Absolute Structure Determination of Camphanoate Derivatives
 of Five Bicyclo[3.1.0]hexane Compounds
;
_space_group_IT_number           4
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_[local]_cod_cif_authors_sg_H-M  'P 21'
_[local]_cod_cif_authors_sg_Hall 'P 2y1'
loop_
_publ_author_name
  'Krief, Alain'
  'Ollevier, Thierry'
  'Swinnen, Dominique'
  'Norberg, Bernadette'
  'Baudoux, Guy'
  'Evrard, Guy'
_chemical_formula_moiety  'C20 H28 O6'
_chemical_formula_sum  'C20 H28 O6'
_chemical_formula_weight  364.42
_symmetry_cell_setting  monoclinic
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x, y+1/2, -z'
_cell_length_a  11.5461(11)
_cell_length_b  12.2484(7)
_cell_length_c  7.169(5)
_cell_angle_alpha  90.00
_cell_angle_beta  102.487(4)
_cell_angle_gamma  90.00
_cell_volume  989.9(7)
_cell_formula_units_Z  2
_cell_measurement_temperature  292(2)
_exptl_crystal_density_diffrn  1.223
_diffrn_ambient_temperature  292(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  .64579(12)  .4507  .7179(2)  .0558(3) Uani d . 1 . . O
  O2  .48641(18)  .5555(2)  .7045(4)  .1058(8) Uani d . 1 . . O
  O3  .87876(11)  .33479(17)  .9885(2)  .0535(3) Uani d . 1 . . O
  O4  .99916(13)  .19993(17) 1.1266(2)  .0618(4) Uani d . 1 . . O
  O5 1.18168(10)  .27509(17)  .9880(2)  .0542(3) Uani d . 1 . . O
  O6 1.34100(13)  .2615(2)  .8587(3)  .0834(6) Uani d . 1 . . O
  C1  .62192(19)  .2609(2)  .7455(3)  .0563(5) Uani d . 1 . . C
  H1  .6137  .2561  .6068  .068 Uiso calc R 1 . . H
  C2  .60232(17)  .3692(2)  .8318(3)  .0511(4) Uani d . 1 . . C
  H2  .5183  .3807  .8318  .061 Uiso calc R 1 . . H
  C3  .68013(17)  .3704(2) 1.0388(3)  .0510(4) Uani d . 1 . . C
  C4  .77493(16)  .2816(2) 1.0354(3)  .0495(4) Uani d . 1 . . C
  H4  .7958  .2427 1.1575  .059 Uiso calc R 1 . . H
  C5  .72702(18)  .2055(2)  .8747(3)  .0553(5) Uani d . 1 . . C
  H5  .7834  .1660  .8151  .066 Uiso calc R 1 . . H
  C6  .60432(19)  .1598(2)  .8537(4)  .0637(5) Uani d . 1 . . C
  H6A  .5858  .0927  .7817  .076 Uiso calc R 1 . . H
  H6B  .5662  .1676  .9609  .076 Uiso calc R 1 . . H
  C7  .6060(2)  .3407(3) 1.1868(3)  .0714(6) Uani d . 1 . . C
  H7A  .5698  .2705 1.1563  .107 Uiso calc R 1 . . H
  H7B  .5455  .3948 1.1842  .107 Uiso calc R 1 . . H
  H7C  .6567  .3383 1.3120  .107 Uiso calc R 1 . . H
  C8  .7351(2)  .4837(2) 1.0951(3)  .0660(6) Uani d . 1 . . C
  H8A  .6730  .5358 1.0952  .099 Uiso calc R 1 . . H
  H8B  .7809  .5058 1.0047  .099 Uiso calc R 1 . . H
  H8C  .7855  .4799 1.2203  .099 Uiso calc R 1 . . H
  C9  .5822(2)  .5422(2)  .6734(3)  .0621(5) Uani d . 1 . . C
  C10  .6495(3)  .6244(3)  .5860(4)  .0812(8) Uani d . 1 . . C
  H10A  .7248  .5943  .5764  .122 Uiso calc R 1 . . H
  H10B  .6621  .6886  .6645  .122 Uiso calc R 1 . . H
  H10C  .6052  .6432  .4609  .122 Uiso calc R 1 . . H
  C11  .98159(15)  .28102(19) 1.0296(2)  .0435(4) Uani d . 1 . . C
  C12 1.07013(15)  .33454(19)  .9341(3)  .0424(4) Uani d . 1 . . C
  C13 1.1011(2)  .4545(2)  .9800(3)  .0585(5) Uani d . 1 . . C
  H13A 1.1489  .4630 1.1082  .070 Uiso calc R 1 . . H
  H13B 1.0303  .4990  .9662  .070 Uiso calc R 1 . . H
  C14 1.1724(2)  .4832(2)  .8270(3)  .0590(5) Uani d . 1 . . C
  H14A 1.2530  .5042  .8860  .071 Uiso calc R 1 . . H
  H14B 1.1349  .5422  .7457  .071 Uiso calc R 1 . . H
  C15 1.17054(16)  .37598(19)  .7120(3)  .0491(4) Uani d . 1 . . C
  C16 1.24423(17)  .2986(2)  .8514(3)  .0572(5) Uani d . 1 . . C
  C17 1.2084(2)  .3877(3)  .5235(4)  .0724(6) Uani d . 1 . . C
  H17A 1.1570  .4385  .4435  .109 Uiso calc R 1 . . H
  H17B 1.2038  .3180  .4612  .109 Uiso calc R 1 . . H
  H17C 1.2886  .4141  .5464  .109 Uiso calc R 1 . . H
  C18 1.04596(15)  .3294(2)  .7128(2)  .0469(4) Uani d . 1 . . C
  C19  .9440(2)  .4007(3)  .6080(3)  .0747(7) Uani d . 1 . . C
  H19A  .9552  .4743  .6547  .112 Uiso calc R 1 . . H
  H19B  .8703  .3729  .6297  .112 Uiso calc R 1 . . H
  H19C  .9424  .3998  .4735  .112 Uiso calc R 1 . . H
  C20 1.0276(2)  .2121(2)  .6372(3)  .0697(6) Uani d . 1 . . C
  H20A 1.0914  .1669  .7031  .104 Uiso calc R 1 . . H
  H20B 1.0263  .2115  .5028  .104 Uiso calc R 1 . . H
  H20C  .9537  .1845  .6583  .104 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  .0503(7)  .0517(7)  .0676(8)  .0056(6)  .0177(6)  .0188(6)
  O2  .0751(13)  .0757(13)  .174(2)  .0235(11)  .0425(13)  .0384(14)
  O3  .0425(6)  .0449(7)  .0732(8)  .0006(5)  .0127(6)  .0180(6)
  O4  .0571(8)  .0522(8)  .0753(9)  .0061(7)  .0126(6)  .0223(7)
  O5  .0381(6)  .0551(7)  .0650(8)  .0005(6)  .0013(5)  .0125(7)
  O6  .0439(8)  .0784(12)  .1291(15)  .0101(8)  .0211(9)  .0181(11)
  C1  .0576(11)  .0521(11)  .0586(10)  -.0061(9)  .0110(9)  .0062(9)
  C2  .0448(9)  .0515(10)  .0584(10)  .0014(8)  .0144(8)  .0133(8)
  C3  .0490(9)  .0518(11)  .0529(10)  .0015(8)  .0123(8)  .0063(8)
  C4  .0434(9)  .0466(9)  .0587(10)  -.0024(8)  .0116(7)  .0114(8)
  C5  .0523(10)  .0420(10)  .0738(12)  .0002(8)  .0183(9)  .0041(9)
  C6  .0591(12)  .0487(11)  .0819(14)  -.0109(9)  .0125(11)  .0031(10)
  C7  .0708(14)  .0848(17)  .0657(13)  .0044(13)  .0305(11)  .0119(12)
  C8  .0745(14)  .0532(12)  .0682(13)  .0032(10)  .0106(11)  -.0050(10)
  C9  .0581(12)  .0519(11)  .0721(13)  .0017(9)  .0044(10)  .0138(10)
  C10  .0937(18)  .0611(15)  .0844(17)  -.0060(13)  .0095(14)  .0289(13)
  C11  .0430(8)  .0379(8)  .0468(8)  -.0020(7)  .0034(6)  -.0001(7)
  C12  .0410(8)  .0355(8)  .0477(8)  .0011(7)  .0031(6)  -.0002(7)
  C13  .0787(13)  .0415(10)  .0610(10)  -.0132(10)  .0274(10)  -.0102(9)
  C14  .0743(13)  .0404(9)  .0679(12)  -.0105(9)  .0275(10)  -.0026(9)
  C15  .0506(10)  .0439(10)  .0545(10)  -.0007(8)  .0156(8)  -.0020(8)
  C16  .0412(9)  .0532(11)  .0770(13)  -.0013(8)  .0123(8)  .0040(10)
  C17  .0792(15)  .0784(16)  .0677(13)  .0026(13)  .0338(11)  -.0005(12)
  C18  .0450(9)  .0479(9)  .0459(9)  .0011(8)  .0061(7)  -.0003(8)
  C19  .0567(12)  .1050(19)  .0587(12)  .0172(12)  .0042(9)  .0287(13)
  C20  .0733(14)  .0668(14)  .0703(13)  -.0183(12)  .0187(11)  -.0275(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
  C1 C6 . 1.498(3) ?
  C1 C2 . 1.501(3) ?
  C1 C5 . 1.518(3) ?
  C1 H1 .  .9800 ?
  C2 O1 . 1.446(2) ?
  C2 C3 . 1.560(3) ?
  C2 H2 .  .9800 ?
  C3 C7 . 1.543(3) ?
  C3 C8 . 1.542(3) ?
  C3 C4 . 1.547(3) ?
  C4 O3 . 1.466(2) ?
  C4 C5 . 1.492(3) ?
  C4 H4 .  .9800 ?
  C5 C6 . 1.500(3) ?
  C5 H5 .  .9800 ?
  C6 H6A .  .9700 ?
  C6 H6B .  .9700 ?
  C7 H7A .  .9600 ?
  C7 H7B .  .9600 ?
  C7 H7C .  .9600 ?
  C8 H8A .  .9600 ?
  C8 H8B .  .9600 ?
  C8 H8C .  .9600 ?
  C9 O2 . 1.185(3) ?
  C9 O1 . 1.340(3) ?
  C9 C10 . 1.490(3) ?
  C10 H10A .  .9600 ?
  C10 H10B .  .9600 ?
  C10 H10C .  .9600 ?
  O3 C11 . 1.334(2) ?
  C11 O4 . 1.204(2) ?
  C11 C12 . 1.499(3) ?
  C12 O5 . 1.457(2) ?
  C12 C13 . 1.531(3) ?
  C12 C18 . 1.551(3) ?
  C13 C14 . 1.548(3) ?
  C13 H13A .  .9700 ?
  C13 H13B .  .9700 ?
  C14 C15 . 1.549(3) ?
  C14 H14A .  .9700 ?
  C14 H14B .  .9700 ?
  C15 C16 . 1.502(3) ?
  C15 C17 . 1.514(3) ?
  C15 C18 . 1.549(3) ?
  C16 O6 . 1.196(3) ?
  C16 O5 . 1.367(3) ?
  C17 H17A .  .9600 ?
  C17 H17B .  .9600 ?
  C17 H17C .  .9600 ?
  C18 C19 . 1.527(3) ?
  C18 C20 . 1.534(3) ?
  C19 H19A .  .9600 ?
  C19 H19B .  .9600 ?
  C19 H19C .  .9600 ?
  C20 H20A .  .9600 ?
  C20 H20B .  .9600 ?
  C20 H20C .  .9600 ?