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#$Date: 2008-01-26 15:05:32 +0200 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2005604.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_2005604
_journal_name_full  'Acta Crystallographica'
_journal_year      1996
_journal_volume 	C52
_journal_page_first 	2775
_journal_page_last 	2777
_publ_section_title 	
;
The Acetyl Derivative of a Novel Fries Rearrangement Product
;
_chemical_formula_sum 	'C26 H18 O8'
_chemical_formula_weight 	458.40
_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 	13.630(5)
_cell_length_b 	10.897(4)
_cell_length_c 	14.546(4)
_cell_angle_alpha 	90.00
_cell_angle_beta 	90.08(3)
_cell_angle_gamma 	90.00
_cell_volume 	2160.5(13)
_cell_formula_units_Z 	4
_exptl_crystal_density_diffrn 	1.409
_cell_measurement_temperature 	220(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
 O11 1 0.2692(2) -0.0913(2) 0.4165(2) 0.0449(7)
 O12 1 0.3713(2) 0.0633(3) 0.4310(2) 0.0791(11)
 O13 1 0.0661(2) -0.4345(2) 0.3701(2) 0.0571(8)
 O14 1 -0.0705(2) -0.3541(3) 0.3084(2) 0.0737(10)
 O21 1 0.2973(2) -0.2109(2) 0.0747(2) 0.0449(7)
 O22 1 0.3498(2) -0.3552(2) 0.1688(2) 0.0558(8)
 O23 1 0.0363(2) 0.0570(2) 0.1502(2) 0.0368(7)
 O24 1 -0.0810(2) 0.1836(2) 0.1928(2) 0.0546(8)
 C1 1 0.2309(3) -0.2975(3) 0.3132(2) 0.0410(10)
 H1A 1 0.2990(3) -0.2917(3) 0.3346(2) 0.049
 H1B 1 0.2176(3) -0.3842(3) 0.3003(2) 0.049
 C102 1 0.3010(3) 0.0122(4) 0.4623(3) 0.0553(12)
 C103 1 0.2440(3) 0.0503(4) 0.5404(3) 0.0579(12)
 H103 1 0.2646(3) 0.1196(4) 0.5738(3) 0.069
 C104 1 0.1634(3) -0.0082(3) 0.5674(3) 0.0515(12)
 C105 1 0.0507(3) -0.1890(4) 0.5408(3) 0.0572(12)
 H105 1 0.0112(3) -0.1663(4) 0.5909(3) 0.069
 C106 1 0.0279(3) -0.2920(4) 0.4918(3) 0.0577(12)
 H106 1 -0.0264(3) -0.3403(4) 0.5086(3) 0.069
 C107 1 0.0848(3) -0.3246(3) 0.4177(3) 0.0472(11)
 C108 1 0.1648(3) -0.2572(3) 0.3903(2) 0.0347(9)
 C109 1 0.1867(3) -0.1550(3) 0.4425(2) 0.0386(10)
 C110 1 0.1320(3) -0.1162(3) 0.5179(2) 0.0440(10)
 C111 1 0.1031(4) 0.0379(4) 0.6467(3) 0.079(2)
 H11A 1 0.1012(20) -0.0239(13) 0.6946(9) 0.118
 H11B 1 0.0369(7) 0.0550(27) 0.6257(5) 0.118
 H11C 1 0.1323(13) 0.1125(17) 0.6708(14) 0.118
 C112 1 -0.0132(4) -0.4369(4) 0.3133(3) 0.0556(12)
 C113 1 -0.0166(4) -0.5549(4) 0.2611(3) 0.084(2)
 H11D 1 -0.0112(23) -0.6231(4) 0.3036(4) 0.126
 H11E 1 0.0374(14) -0.5575(14) 0.2178(16) 0.126
 H11F 1 -0.0782(11) -0.5605(13) 0.2279(17) 0.126
 C202 1 0.2936(3) -0.2711(4) 0.1577(3) 0.0427(10)
 C203 1 0.2227(2) -0.2280(3) 0.2251(2) 0.0319(9)
 C204 1 0.1618(2) -0.1368(3) 0.2046(2) 0.0330(9)
 H204 1 0.1157(2) -0.1106(3) 0.2484(2) 0.040
 C205 1 0.1065(3) 0.0208(3) 0.0890(2) 0.0323(9)
 C206 1 0.1190(3) 0.0819(3) 0.0061(2) 0.0368(9)
 C207 1 0.1909(3) 0.0362(4) -0.0538(3) 0.0468(11)
 H207 1 0.2003(3) 0.0745(4) -0.1110(3) 0.056
 C208 1 0.2477(3) -0.0624(4) -0.0311(2) 0.0465(11)
 H208 1 0.2947(3) -0.0926(4) -0.0725(2) 0.056
 C209 1 0.2349(3) -0.1170(3) 0.0535(2) 0.0366(10)
 C210 1 0.1656(2) -0.0779(3) 0.1166(2) 0.0331(9)
 C211 1 -0.0219(3) 0.1595(3) 0.1348(3) 0.0434(10)
 C212 1 -0.0052(3) 0.2250(3) 0.0508(3) 0.0459(11)
 H212 1 -0.0422(3) 0.2963(3) 0.0392(3) 0.055
 C213 1 0.0609(3) 0.1891(3) -0.0121(3) 0.0441(10)
 C214 1 0.0746(3) 0.2588(4) -0.1002(3) 0.0618(13)
 H21A 1 0.0593(18) 0.2058(8) -0.1519(3) 0.093
 H21B 1 0.1421(6) 0.2863(20) -0.1048(8) 0.093
 H21C 1 0.0312(14) 0.3293(14) -0.1010(8) 0.093