#------------------------------------------------------------------------------
#$Date: 2011-09-28 15:24:46 +0100 (Wed, 28 Sep 2011) $
#$Revision: 26848 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/51/2005112.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_2005112
_journal_name_full               'Acta Crystallographica C'
_journal_volume                  52
_journal_year      1996
_journal_page_first    	1747
_journal_page_last    	1750
_publ_section_title
;
A  Multichromophoric  Bicyclo[2.2.2]octenone and a Photorearranged Ester
Derivative
;
_chemical_formula_sum    	'C24 H24 O5'
_chemical_formula_weight    	392.46
_symmetry_cell_setting    	monoclinic
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_[local]_cod_cif_authors_sg_H-M  'P 21/c'
loop_
_symmetry_equiv_pos_as_xyz
'x,y,z'
'x,1/2-y,1/2+z'
'-x,-y,-z'
'-x,1/2+y,1/2-z'
_cell_length_a    	6.630(3)
_cell_length_b    	21.780(6)
_cell_length_c    	14.759(5)
_cell_angle_alpha    	90
_cell_angle_beta    	98.35(3)
_cell_angle_gamma    	90
_cell_volume    	2108.7(13)
_cell_formula_units_Z    	4
_exptl_crystal_density_diffrn    	1.24
_exptl_crystal_density_meas    	1.25
_cell_measurement_temperature    	300
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
C1 .3735(12) .1088(3) .9210(5) .049
C2 .5405(13) .0619(3) .9232(5) .053
C3 .5420(10) .0309(3) .8303(4) .048
C4 .3474(12) .0517(3) .7638(5) .046
C5 .3470(11) .1206(3) .7506(5) .043
C6 .3921(12) .1546(3) .8422(4) .040
C7 .1684(11) .0755(4) .8978(5) .080
C8 .1596(12) .0356(3) .8107(5) .057
C9 .4984(14) .0154(4) .6348(5) .090
C10 .3057(12) .1532(3) .6751(5) .048
C11 .2334(9) .1364(2) .5777(3) .048
C12 .0734(9) .0951(2) .5546(3) .069
C13 .0088(9) .0805(2) .4630(3) .083
C14 .1042(9) .1071(2) .3945(3) .079
C15 .2642(9) .1484(2) .4176(3) .097
C16 .3288(9) .1631(2) .5092(3) .070
C17 .1830(8) .2571(2) .6693(3) .041
C18 -.0145(8) .2393(2) .6794(3) .049
C19 -.1737(8) .2817(2) .6647(3) .058
C20 -.1353(8) .3419(2) .6399(3) .070
C21 .0623(8) .3597(2) .6297(3) .073
C22 .2214(8) .3173(2) .6444(3) .055
C23 .6086(16) .1822(4) .8539(5) .049
C24 .8101(15) .2626(4) .9249(6) .107
O1 .6691(9) .0494(2) .9887(3) .077
O2 .3255(9) .0161(2) .6824(4) .063
O3 .3456(7) .2168(2) .6857(3) .046
O4 .7491(9) .1630(3) .8216(4) .068
O5 .6119(10) .2318(3) .9062(4) .083
H1 .3841 .1320 .9862 .08
H3A .6776 .0441 .8024 .08
H3B .5400 -.0183 .8388 .08
H6 .2839 .1915 .8440 .08
H7A .1445 .0465 .9547 .08
H7B .0488 .1095 .8866 .08
H8A .1631 -.0124 .8293 .08
H8B .0215 .0452 .7645 .08
H9A .4661 -.0127 .5741 .08
H9B .6279 -.0032 .6790 .08
H9C .5324 .0617 .6154 .08
H12 -.0005 .0744 .6077 .08
H13 -.1151 .0485 .4451 .08
H14 .0542 .0958 .3235 .08
H15 .3381 .1691 .3645 .08
H16 .4526 .1951 .5271 .08
H18 -.0443 .1927 .6987 .08
H19 -.3267 .2679 .6728 .08
H20 -.2585 .3747 .6285 .08
H21 .0920 .4063 .6105 .08
H22 .3744 .3311 .6365 .08
H24A .7970 .3021 .9679 .08
H24B .8570 .2773 .8612 .08
H24C .9221 .2313 .9595 .08
_cod_database_code 2005112