#------------------------------------------------------------------------------
#$Date: 2012-02-28 12:14:52 +0000 (Tue, 28 Feb 2012) $
#$Revision: 35911 $
#$URL: svn://www.crystallography.net/cod/cif/5/00/00/5000047.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_5000047
_chemical_formula_sum 'C20 H14 O4'
_symmetry_cell_setting orthorhombic
_symmetry_space_group_name_H-M 'P n a 21'
_symmetry_Int_Tables_number 33
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,1/2+z
3 1/2-x,1/2+y,1/2+z
4 1/2+x,1/2-y,z
_cell_length_a 19.270(4)
_cell_length_b 14.819(4)
_cell_length_c 11.392(4)
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 8
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
O 0.68
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
O1 O 0.2404(1) 1.1301(2) 0.60180
O2 O 0.3253(1) 0.0903(2) 0.0407(3)
O3 O 0.3089(2) 1.2457(2) 0.6472(4)
O4 O 0.3493(2) 0.0338(2) -0.1361(4)
O5 O 0.1504(2) 0.9150(2) 0.1564(3)
O6 O 0.0550(2) 0.9364(2) 0.9836(4)
O7 O 0.1300(2) 0.4154(2) 0.1855(4)
O8 O 0.4598(2) -0.0189(2) 0.5139(4)
C1 C 0.1660(2) 1.1109(3) 0.5826(4)
C2 C 0.1605(2) 1.0584(2) 0.4683(4)
C3 C 0.1394(2) 1.0601(2) 0.6899(4)
C4 C 0.3498(2) 0.1647(2) 0.1193(4)
C5 C 0.2881(2) 0.2267(2) 0.1418(4)
C6 C 0.3792(2) 0.1193(3) 0.2275(4)
C7 C 0.1345(2) 1.2046(2) 0.5810(4)
C8 C 0.1743(2) 0.9666(3) 0.4672(4)
C9 C 0.1770(2) 1.0559(3) 0.7932(4)
C10 C 0.4031(2) 0.2112(3) 0.0436(4)
C11 C 0.2878(2) 0.2828(3) 0.2389(4)
C12 C 0.4501(2) 0.1081(3) 0.2432(4)
C13 C 0.1856(2) 1.2666(3) 0.6085(4)
C14 C 0.1718(2) 0.9175(3) 0.3651(5)
C15 C 0.1506(2) 1.0145(3) 0.8922(4)
C16 C 0.4089(2) 0.1668(3) -0.0621(4)
C17 C 0.2352(2) 0.3456(3) 0.2559(4)
C18 C 0.4759(2) 0.0619(3) 0.3387(4)
C19 C 0.2510(2) 1.2187(3) 0.6214(5)
C20 C 0.1554(2) 0.9600(3) 0.2613(4)
C21 C 0.0853(2) 0.9768(3) 0.8888(4)
C22 C 0.3607(2) 0.0910(3) -0.0623(5)
C23 C 0.1827(2) 0.3530(3) 0.1751(4)
C24 C 0.4310(2) 0.0249(3) 0.4202(4)
C25 C 0.0668(2) 1.2304(3) 0.5622(5)
C26 C 0.1420(2) 1.0522(3) 0.2592(4)
C27 C 0.0469(2) 0.9810(3) 0.7863(4)
C28 C 0.4429(2) 0.2869(3) 0.0655(5)
C29 C 0.1816(2) 0.2972(3) 0.0786(5)
C30 C 0.3601(2) 0.0338(3) 0.4047(4)
C31 C 0.0514(2) 1.3216(3) 0.5744(5)
C32 C 0.1452(2) 1.1003(2) 0.3632(4)
C33 C 0.0744(2) 1.0221(3) 0.6884(4)
C34 C 0.4885(3) 0.3152(3) -0.0195(6)
C35 C 0.2343(2) 0.2352(3) 0.0621(4)
C36 C 0.3352(2) 0.0809(3) 0.3099(5)
C37 C 0.1022(3) 1.3839(3) 0.6029(6)
C38 C 0.4938(3) 0.2689(4) -0.1259(6)
C39 C 0.1696(3) 1.3581(3) 0.6201(5)
C40 C 0.4537(3) 0.1949(4) -0.1485(5)
H1 H 0.18610 0.93610 0.54070
H2 H 0.22340 1.08280 0.79630
H3 H 0.32520 0.27820 0.29660
H4 H 0.48230 0.13340 0.18560
H5 H 0.18160 0.85270 0.36620
H6 H 0.17810 1.01190 0.96440
H7 H 0.23560 0.38450 0.32540
H8 H 0.52610 0.05530 0.34880
H9 H 0.164(2) 0.856(3) 0.157(5)
H10 H 0.086(2) 0.926(3) 1.037(5)
H11 H 0.144(2) 0.455(3) 0.231(4)
H12 H 0.429(2) -0.039(3) 0.560(5)
H13 H 0.03100 1.18650 0.54120
H14 H 0.13060 1.08260 0.18540
H15 H 0.00020 0.95490 0.78350
H16 H 0.43870 0.31950 0.13990
H17 H 0.14360 0.30130 0.02190
H18 H 0.32800 0.00660 0.46100
H19 H 0.00360 1.34220 0.56260
H20 H 0.13640 1.16530 0.36210
H21 H 0.04700 1.02420 0.61610
H22 H 0.51770 0.36820 -0.00550
H23 H 0.23360 0.19660 -0.00760
H24 H 0.28500 0.08750 0.30020
H25 H 0.08960 1.44760 0.61090
H26 H 0.52670 0.28990 -0.18540
H27 H 0.20540 1.40250 0.64010
H28 H 0.45680 0.16300 -0.22350
_cod_database_code 5000047