#------------------------------------------------------------------------------
#$Date: 2008-01-26 14:05:32 +0100 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: svn://www.crystallography.net/cod/cif/2/2010531.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_2010531
_journal_name_full  'Acta Crystallographica, Section C'
_journal_year  2000
_journal_volume  56
_journal_page_first  93
_journal_page_last  94
_publ_section_title
;
4,4,4',4',7,7'-Hexamethyl-2,2'-spirobichroman
;
loop_
_publ_author_name
  'Ejsmont, Krzysztof'
  'Kyzio\/l, Janusz'
  'Nowakowska, Ewa'
  'Zaleski, Jacek'
_chemical_formula_sum  'C23 H28 O2'
_chemical_formula_weight  336.45
_symmetry_cell_setting  'orthorhombic'
_symmetry_space_group_name_H-M  'P c c n'
_symmetry_space_group_name_Hall  '-P 2ab 2ac'
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'
  '-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  16.613(3)
_cell_length_b  10.557(2)
_cell_length_c  11.259(2)
_cell_angle_alpha  90.00
_cell_angle_beta  90.00
_cell_angle_gamma  90.00
_cell_volume  1974.6(6)
_cell_formula_units_Z  4
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  1.132
_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  .68228(7)  .22499(11)  .44239(12)  .0593(4) Uani d . 1 . . O
  C2  .7500  .2500  .5162(2)  .0544(7) Uani d S 1 . . C
  C3  .73624(15)  .36735(18)  .5898(2)  .0625(6) Uani d . 1 . . C
  C4  .71517(12)  .48733(18)  .51973(19)  .0624(6) Uani d . 1 . . C
  C41  .79053(16)  .5546(2)  .4738(3)  .0745(7) Uani d . 1 . . C
  C42  .6714(2)  .5769(3)  .6057(3)  .0908(9) Uani d . 1 . . C
  C5  .62291(14)  .5425(2)  .3478(3)  .0775(7) Uani d . 1 . . C
  C6  .57193(14)  .5106(2)  .2563(3)  .0823(8) Uani d . 1 . . C
  C7  .55599(12)  .3851(2)  .2291(2)  .0724(7) Uani d . 1 . . C
  C71  .5025(2)  .3496(4)  .1274(4)  .1035(11) Uani d . 1 . . C
  C8  .59392(11)  .2939(2)  .2961(2)  .0618(6) Uani d . 1 . . C
  C9  .64672(11)  .32637(17)  .38589(18)  .0547(5) Uani d . 1 . . C
  C10  .66119(11)  .45148(17)  .4170(2)  .0596(6) Uani d . 1 . . C
  H32  .7837(14)  .382(2)  .639(2)  .078(7) Uiso d . 1 . . H
  H31  .6897(14)  .345(2)  .642(2)  .085(7) Uiso d . 1 . . H
  H411  .7763(13)  .636(2)  .431(2)  .083(7) Uiso d . 1 . . H
  H412  .8271(17)  .578(3)  .541(3)  .115(10) Uiso d . 1 . . H
  H413  .8228(14)  .501(2)  .415(2)  .083(7) Uiso d . 1 . . H
  H421  .6575(15)  .658(3)  .565(2)  .097(8) Uiso d . 1 . . H
  H422  .7089(19)  .600(3)  .682(3)  .132(11) Uiso d . 1 . . H
  H423  .6191(17)  .537(3)  .629(2)  .102(9) Uiso d . 1 . . H
  H5  .6348(14)  .636(2)  .364(2)  .092(7) Uiso d . 1 . . H
  H6  .5491(14)  .580(2)  .211(2)  .089(7) Uiso d . 1 . . H
  H711  .510(2)  .265(4)  .095(4)  .177(18) Uiso d . 1 . . H
  H712  .488(3)  .420(4)  .086(5)  .20(2) Uiso d . 1 . . H
  H713  .448(3)  .344(4)  .159(4)  .194(18) Uiso d . 1 . . H
  H8  .5857(11)  .203(2)  .2777(17)  .062(5) 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
  O1  .0570(7)  .0439(7)  .0771(9)  .0001(6)  -.0076(7)  .0040(6)
  C2  .0516(14)  .0494(14)  .0621(16)  -.0002(12)  .000  .000
  C3  .0702(15)  .0492(12)  .0679(13)  .0003(10)  .0046(12)  -.0031(10)
  C4  .0677(12)  .0446(11)  .0749(13)  .0026(9)  .0099(11)  -.0050(10)
  C41  .0777(15)  .0522(13)  .0935(18)  -.0088(11)  .0040(15)  .0016(13)
  C42  .116(2)  .0587(15)  .098(2)  .0162(15)  .0247(18)  -.0109(15)
  C5  .0707(14)  .0547(13)  .1071(19)  .0140(11)  .0006(14)  .0078(13)
  C6  .0668(14)  .0680(15)  .112(2)  .0171(12)  -.0031(15)  .0209(15)
  C7  .0463(11)  .0815(16)  .0895(16)  .0050(10)  -.0017(11)  .0158(13)
  C71  .0794(19)  .107(3)  .124(3)  -.0023(17)  -.0341(18)  .028(2)
  C8  .0464(11)  .0599(13)  .0792(14)  -.0013(9)  .0026(11)  .0073(11)
  C9  .0441(10)  .0483(10)  .0718(13)  .0046(8)  .0068(9)  .0072(9)
  C10  .0529(11)  .0468(10)  .0790(14)  .0075(8)  .0114(10)  .0022(10)
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 C9 . 1.378(2) y
  O1 C2 . 1.423(2) y
  C2 O1 2_655 1.423(2) ?
  C2 C3 . 1.508(2) y
  C2 C3 2_655 1.508(2) ?
  C3 C4 . 1.533(3) y
  C4 C10 . 1.512(3) y
  C4 C41 . 1.529(3) ?
  C4 C42 . 1.536(3) ?
  C5 C6 . 1.375(4) ?
  C5 C10 . 1.391(3) ?
  C6 C7 . 1.386(3) ?
  C7 C8 . 1.376(3) ?
  C7 C71 . 1.497(4) ?
  C8 C9 . 1.381(3) ?
  C9 C10 . 1.387(3) y