#------------------------------------------------------------------------------
#$Date: 2011-01-02 21:00:31 +0100 (Sun, 02 Jan 2011) $
#$Revision: 5310 $
#$URL: svn://www.crystallography.net/cod/cif/2/2008314.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_2008314
loop_
_publ_author_name
'Ilia A. Guzei'
'Alex Melekhov'
'George A. Kraus'
_publ_section_title
;
A new strained angularly fused ring system:
8-hydroxy-1,2,3-trimethoxybenz[a]anthracene-7,12-dione.
;
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              620
_journal_page_last               622
_journal_volume                  55
_journal_year                    1999
_chemical_formula_sum            'C21 H16 O6'
_chemical_formula_weight         364.34
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   P-1
_cell_angle_alpha                89.2270(10)
_cell_angle_beta                 85.7640(10)
_cell_angle_gamma                82.5310(10)
_cell_formula_units_Z            2
_cell_length_a                   7.5766(6)
_cell_length_b                   9.6207(7)
_cell_length_c                   11.2537(9)
_cell_measurement_temperature    173(2)
_cell_volume                     811.12(11)
_diffrn_ambient_temperature      173(2)
_exptl_crystal_density_diffrn    1.492
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               2008314
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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 0.13892(19) 0.02344(14) 0.23755(13) 0.0327(4) Uani d . 1 . . O
O2 -0.1821(2) -0.03859(15) 0.33609(13) 0.0371(4) Uani d . 1 . . O
O3 -0.42825(19) 0.15565(16) 0.42893(14) 0.0375(4) Uani d . 1 . . O
O4 0.46800(19) 0.60651(15) 0.22554(14) 0.0365(4) Uani d . 1 . . O
O5 0.77563(19) 0.55033(15) 0.10816(14) 0.0368(4) Uani d . 1 . . O
H5A 0.6947 0.5985 0.1503 0.055 Uiso calc R 1 . . H
O6 0.24189(17) 0.16263(14) 0.04975(12) 0.0298(3) Uani d . 1 . . O
C1 0.0136(3) 0.1302(2) 0.27925(17) 0.0277(4) Uani d . 1 . . C
C2 -0.1471(3) 0.0980(2) 0.32946(17) 0.0297(4) Uani d . 1 . . C
C3 -0.2748(3) 0.2025(2) 0.38486(18) 0.0306(4) Uani d . 1 . . C
C4 -0.2354(3) 0.3368(2) 0.39337(18) 0.0298(4) Uani d . 1 . . C
H4A -0.3180 0.4057 0.4345 0.036 Uiso calc R 1 . . H
C5 -0.0708(2) 0.3735(2) 0.34076(17) 0.0273(4) Uani d . 1 . . C
C6 -0.0271(3) 0.5107(2) 0.35358(18) 0.0302(4) Uani d . 1 . . C
H6A -0.1109 0.5791 0.3943 0.036 Uiso calc R 1 . . H
C7 0.1333(3) 0.5472(2) 0.30858(19) 0.0313(4) Uani d . 1 . . C
H7A 0.1650 0.6371 0.3246 0.038 Uiso calc R 1 . . H
C8 0.2515(2) 0.45016(19) 0.23808(17) 0.0265(4) Uani d . 1 . . C
C9 0.4264(3) 0.4927(2) 0.19375(18) 0.0278(4) Uani d . 1 . . C
C10 0.5490(2) 0.3956(2) 0.11933(17) 0.0264(4) Uani d . 1 . . C
C11 0.7215(3) 0.4280(2) 0.08206(18) 0.0293(4) Uani d . 1 . . C
C12 0.8396(3) 0.3317(2) 0.0142(2) 0.0336(5) Uani d . 1 . . C
H12A 0.9565 0.3522 -0.0092 0.040 Uiso calc R 1 . . H
C13 0.7869(3) 0.2068(2) -0.0188(2) 0.0362(5) Uani d . 1 . . C
H13A 0.8694 0.1404 -0.0627 0.043 Uiso calc R 1 . . H
C14 0.6129(3) 0.1764(2) 0.01148(19) 0.0327(5) Uani d . 1 . . C
H14A 0.5755 0.0927 -0.0159 0.039 Uiso calc R 1 . . H
C15 0.4970(2) 0.2691(2) 0.08144(17) 0.0268(4) Uani d . 1 . . C
C16 0.3103(2) 0.23927(18) 0.11271(17) 0.0249(4) Uani d . 1 . . C
C17 0.2079(2) 0.31750(19) 0.21500(17) 0.0251(4) Uani d . 1 . . C
C18 0.0515(2) 0.2722(2) 0.27523(17) 0.0256(4) Uani d . 1 . . C
C19 0.2329(3) -0.0510(3) 0.3290(2) 0.0480(6) Uani d . 1 . . C
H19A 0.3204 -0.1255 0.2932 0.072 Uiso calc R 1 . . H
H19B 0.1483 -0.0923 0.3845 0.072 Uiso calc R 1 . . H
H19C 0.2948 0.0138 0.3721 0.072 Uiso calc R 1 . . H
C20 -0.2278(4) -0.0937(3) 0.2272(2) 0.0484(6) Uani d . 1 . . C
H20A -0.2532 -0.1903 0.2400 0.073 Uiso calc R 1 . . H
H20B -0.1279 -0.0925 0.1668 0.073 Uiso calc R 1 . . H
H20C -0.3336 -0.0362 0.1998 0.073 Uiso calc R 1 . . H
C21 -0.5560(3) 0.2522(2) 0.4960(2) 0.0390(5) Uani d . 1 . . C
H21A -0.6593 0.2055 0.5232 0.059 Uiso calc R 1 . . H
H21B -0.5949 0.3326 0.4456 0.059 Uiso calc R 1 . . H
H21C -0.5015 0.2847 0.5651 0.059 Uiso calc R 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 0.0373(7) 0.0237(7) 0.0355(8) -0.0005(6) 0.0025(6) 0.0003(6)
O2 0.0509(9) 0.0285(7) 0.0346(8) -0.0183(6) 0.0019(6) -0.0007(6)
O3 0.0330(8) 0.0394(8) 0.0409(9) -0.0135(6) 0.0071(6) -0.0026(6)
O4 0.0352(8) 0.0267(7) 0.0494(9) -0.0111(6) -0.0017(6) -0.0044(6)
O5 0.0310(7) 0.0318(8) 0.0499(9) -0.0120(6) -0.0041(6) 0.0000(6)
O6 0.0293(7) 0.0296(7) 0.0317(8) -0.0081(5) -0.0016(5) -0.0040(6)
C1 0.0308(9) 0.0263(9) 0.0258(10) -0.0047(8) -0.0003(8) 0.0009(7)
C2 0.0357(10) 0.0267(10) 0.0280(10) -0.0103(8) -0.0015(8) 0.0027(7)
C3 0.0301(10) 0.0359(11) 0.0272(10) -0.0105(8) -0.0003(8) 0.0027(8)
C4 0.0272(9) 0.0313(10) 0.0302(10) -0.0031(8) 0.0008(8) -0.0005(8)
C5 0.0275(9) 0.0277(10) 0.0269(10) -0.0044(8) -0.0027(7) 0.0009(7)
C6 0.0307(9) 0.0260(10) 0.0330(11) -0.0015(8) 0.0004(8) -0.0035(8)
C7 0.0362(10) 0.0229(9) 0.0355(11) -0.0070(8) -0.0014(8) -0.0014(8)
C8 0.0267(9) 0.0235(9) 0.0297(10) -0.0047(7) -0.0031(7) 0.0013(7)
C9 0.0286(9) 0.0242(9) 0.0323(10) -0.0077(7) -0.0063(8) 0.0046(7)
C10 0.0233(9) 0.0271(9) 0.0296(10) -0.0056(7) -0.0050(7) 0.0058(7)
C11 0.0252(9) 0.0287(10) 0.0361(11) -0.0087(8) -0.0083(8) 0.0076(8)
C12 0.0226(9) 0.0384(11) 0.0406(12) -0.0070(8) -0.0030(8) 0.0060(9)
C13 0.0270(10) 0.0370(11) 0.0435(12) -0.0031(8) 0.0042(9) -0.0020(9)
C14 0.0291(10) 0.0307(10) 0.0387(11) -0.0068(8) 0.0006(8) -0.0013(8)
C15 0.0246(9) 0.0278(10) 0.0284(10) -0.0051(7) -0.0017(7) 0.0037(7)
C16 0.0261(9) 0.0207(9) 0.0285(10) -0.0047(7) -0.0037(7) 0.0034(7)
C17 0.0248(9) 0.0243(9) 0.0269(10) -0.0042(7) -0.0046(7) 0.0016(7)
C18 0.0265(9) 0.0256(9) 0.0252(9) -0.0053(7) -0.0020(7) 0.0007(7)
C19 0.0479(13) 0.0382(12) 0.0566(15) 0.0052(10) -0.0141(11) -0.0013(11)
C20 0.0652(16) 0.0415(13) 0.0442(14) -0.0242(12) -0.0094(12) -0.0028(10)
C21 0.0319(10) 0.0478(13) 0.0368(12) -0.0079(9) 0.0058(9) 0.0003(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 C1 . 1.368(2) ?
O1 C19 . 1.426(3) ?
O2 C2 . 1.374(2) ?
O2 C20 . 1.425(3) ?
O3 C3 . 1.359(2) ?
O3 C21 . 1.431(3) ?
O4 C9 . 1.242(2) ?
O5 C11 . 1.338(2) ?
O6 C16 . 1.217(2) ?
C1 C2 . 1.375(3) ?
C1 C18 . 1.431(3) ?
C2 C3 . 1.418(3) ?
C3 C4 . 1.369(3) ?
C4 C5 . 1.425(3) ?
C5 C6 . 1.414(3) ?
C5 C18 . 1.427(3) ?
C6 C7 . 1.368(3) ?
C7 C8 . 1.415(3) ?
C8 C17 . 1.392(3) ?
C8 C9 . 1.487(3) ?
C9 C10 . 1.455(3) ?
C10 C15 . 1.408(3) ?
C10 C11 . 1.415(3) ?
C11 C12 . 1.394(3) ?
C12 C13 . 1.378(3) ?
C13 C14 . 1.404(3) ?
C14 C15 . 1.379(3) ?
C15 C16 . 1.495(2) ?
C16 C17 . 1.494(3) ?
C17 C18 . 1.436(3) ?