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#$Date: 2009-11-14 15:09:05 +0200 (Sat, 14 Nov 2009) $
#$Revision: 846 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2005678.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_2005678
_journal_name_full               'Acta Crystallographica C'
_journal_volume                  52
_journal_year      1996
_journal_page_first 	2797
_journal_page_last 	2800
_publ_section_title
;
Two Photoproducts Derived from
11,12-Dibenzoyl-9,10-dihydro-9,10-dimethoxy-9,10-ethenoanthracene
;
_chemical_formula_iupac 	'C32 H24 O4, 0.5C1 H4 O'
_chemical_formula_moiety 	'C32 H24 O4, 0.5C1 H4 OH'
_chemical_formula_sum 	'C32.50 H26 O4.50'
_chemical_formula_weight 	488.53
_symmetry_cell_setting 	Monoclinic
loop_
_symmetry_equiv_pos_as_xyz
 'x, y, z'
 '-x+1/2, y+1/2, -z+1/2'
 '-x, -y, -z'
 'x-1/2, -y-1/2, z-1/2'
_symmetry_space_group_name_H-M 	'P 21/n'
_cell_length_a 	11.664(4)
_cell_length_b 	17.476(6)
_cell_length_c 	12.408(4)
_cell_angle_alpha 	90.
_cell_angle_beta 	94.81(3)
_cell_angle_gamma 	90.
_cell_volume 	2520.3(15)
_cell_formula_units_Z 	4
_exptl_crystal_density_diffrn 	1.287
_cell_measurement_temperature 	293(2)
loop_
_atom_site_label
_atom_site_occupancy
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
 O1 1 0.35210(14) 0.64422(9) 0.40267(13) 0.0638(5)
 O2 1 0.20556(15) 0.76449(10) 0.15820(13) 0.0707(6)
 O3 1 0.1834(2) 0.60704(11) 0.2336(2) 0.0908(7)
 O9 1 0.08777(13) 0.83452(9) 0.26311(12) 0.0565(5)
 C1 1 0.0575(2) 0.72702(13) 0.6134(2) 0.0532(7)
 H1A 1 -0.0159(2) 0.74781(13) 0.6125(2) 0.064
 C2 1 0.1086(2) 0.69257(14) 0.7067(2) 0.0614(8)
 H2A 1 0.0685(2) 0.69006(14) 0.7683(2) 0.074
 C3 1 0.2173(2) 0.66227(15) 0.7090(2) 0.0616(8)
 H3A 1 0.2495(2) 0.63921(15) 0.7720(2) 0.074
 C4 1 0.2801(2) 0.66550(14) 0.6189(2) 0.0555(7)
 H4A 1 0.3543(2) 0.64580(14) 0.6211(2) 0.067
 C4A 1 0.2293(2) 0.69870(13) 0.5262(2) 0.0440(6)
 C4B 1 0.2820(2) 0.70882(14) 0.4186(2) 0.0471(7)
 C4C 1 0.3425(2) 0.78508(15) 0.4078(2) 0.0487(7)
 C5 1 0.4344(2) 0.8119(2) 0.4751(2) 0.0609(8)
 H5A 1 0.4676(2) 0.7818(2) 0.5311(2) 0.073
 C6 1 0.4759(2) 0.8847(2) 0.4568(2) 0.0719(9)
 H6A 1 0.5385(2) 0.9035(2) 0.5002(2) 0.086
 C7 1 0.4245(3) 0.9297(2) 0.3742(2) 0.0752(9)
 H7A 1 0.4528(3) 0.9786(2) 0.3633(2) 0.090
 C8 1 0.3324(2) 0.9032(2) 0.3082(2) 0.0614(8)
 H8A 1 0.2972(2) 0.9342(2) 0.2543(2) 0.074
 C8A 1 0.2926(2) 0.82890(15) 0.3235(2) 0.0492(7)
 C8B 1 0.1925(2) 0.78832(15) 0.2639(2) 0.0523(7)
 C8C 1 0.1712(2) 0.72095(13) 0.3385(2) 0.0450(6)
 C8D 1 0.0909(2) 0.76042(14) 0.4124(2) 0.0425(6)
 C8E 1 0.1182(2) 0.72981(13) 0.5218(2) 0.0421(6)
 C10 1 0.0469(2) 0.82336(15) 0.3647(2) 0.0453(6)
 C11 1 0.1242(2) 0.6460(2) 0.2875(2) 0.0590(8)
 C12 1 0.0074(2) 0.6190(2) 0.3098(2) 0.0536(7)
 C13 1 -0.0902(3) 0.6614(2) 0.2838(2) 0.0673(8)
 H13A 1 -0.0842(3) 0.7099(2) 0.2539(2) 0.081
 C14 1 -0.1971(3) 0.6324(2) 0.3018(3) 0.0891(11)
 H14A 1 -0.2631(3) 0.6607(2) 0.2822(3) 0.107
 C15 1 -0.2053(3) 0.5615(2) 0.3489(3) 0.0990(12)
 H15A 1 -0.2770(3) 0.5423(2) 0.3626(3) 0.119
 C16 1 -0.1090(3) 0.5194(2) 0.3754(2) 0.0911(11)
 H16A 1 -0.1151(3) 0.4715(2) 0.4072(2) 0.109
 C17 1 -0.0023(3) 0.5474(2) 0.3551(2) 0.0703(8)
 H17A 1 0.0632(3) 0.5181(2) 0.3721(2) 0.084
 C18 1 -0.0332(2) 0.88102(15) 0.3953(2) 0.0460(7)
 C19 1 -0.1140(2) 0.8654(2) 0.4684(2) 0.0584(8)
 H19A 1 -0.1181(2) 0.8166(2) 0.4977(2) 0.070
 C20 1 -0.1886(2) 0.9217(2) 0.4981(2) 0.0734(9)
 H20A 1 -0.2419(2) 0.9106(2) 0.5476(2) 0.088
 C21 1 -0.1845(2) 0.9941(2) 0.4550(2) 0.0795(10)
 H21A 1 -0.2347(2) 1.0318(2) 0.4753(2) 0.095
 C22 1 -0.1058(2) 1.0102(2) 0.3821(2) 0.0722(9)
 H22A 1 -0.1034(2) 1.0589(2) 0.3520(2) 0.087
 C23 1 -0.0303(2) 0.9546(2) 0.3530(2) 0.0577(7)
 H23A 1 0.0234(2) 0.9666(2) 0.3043(2) 0.069
 C24 1 0.4231(2) 0.64872(15) 0.3135(2) 0.0840(10)
 H24A 1 0.4669(2) 0.60241(15) 0.3098(2) 0.126
 H24B 1 0.4746(2) 0.69146(15) 0.3238(2) 0.126
 H24C 1 0.3753(2) 0.65527(15) 0.2473(2) 0.126
 C25 1 0.2200(2) 0.8231(2) 0.0811(2) 0.0984(11)
 H25A 1 0.2282(2) 0.8005(2) 0.0116(2) 0.148
 H25B 1 0.2877(2) 0.8524(2) 0.1030(2) 0.148
 H25C 1 0.1540(2) 0.8562(2) 0.0764(2) 0.148
 C1S 0.480(3) 0.0066(13) -0.0143(10) 0.0044(24) 0.220(4)
 O1S 0.480(3) 0.1234(6) -0.0035(4) 0.0535(7) 0.220(4)