#------------------------------------------------------------------------------
#$Date: 2011-09-17 21:27:16 +0100 (Sat, 17 Sep 2011) $
#$Revision: 26029 $
#$URL: svn://www.crystallography.net/cod/cif/2/2008551.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_2008551
loop_
_publ_author_name
'Muneer, M. '
'Ramaiah, D.'
' Ajitkumar, E. S.'
'Sajimon, M. C. '
'Rath, Nigam P.'
'George, M. V.'
_publ_section_title
;
Regioselectivity in dibenzobarrelene photorearrangements:
photoproducts derived from 9-substituted-dibenzobarrelenes.
;
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              996
_journal_page_last               1000
_journal_volume                  55
_journal_year                    1999
_chemical_formula_moiety         'C34 H28 O2'
_chemical_formula_sum            'C34 H28 O2'
_chemical_formula_weight         468.56
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 94.963(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.6439(6)
_cell_length_b                   17.9178(8)
_cell_length_c                   8.3487(3)
_cell_measurement_temperature    298(2)
_cell_volume                     2480.43(17)
_diffrn_ambient_temperature      298(2)
_exptl_crystal_density_diffrn    1.255
_[local]_cod_cif_authors_sg_H-M  'P 21/c'
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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               2008551
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
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 .16097(6) .06124(6) .14924(13) .0458(3) Uani d . 1 . . O
O2 .13781(7) -.13253(7) .07895(16) .0610(4) Uani d . 1 . . O
C2 .24135(9) .06934(8) .11859(18) .0399(3) Uani d . 1 . . C
C2A .26186(8) .02343(8) .00193(17) .0364(3) Uani d . 1 . . C
C2B .31836(8) .02114(8) -.12234(19) .0382(3) Uani d . 1 . . C
C3 .39964(9) .03916(9) -.1185(2) .0488(4) Uani d . 1 . . C
H3A .4266 .0589 -.0258 .059 Uiso calc R 1 . . H
C4 .44009(10) .02742(11) -.2545(2) .0600(5) Uani d . 1 . . C
H4A .4946 .0391 -.2528 .072 Uiso calc R 1 . . H
C5 .40037(11) -.00130(12) -.3916(2) .0627(5) Uani d . 1 . . C
H5A .4287 -.0101 -.4809 .075 Uiso calc R 1 . . H
C6 .31840(10) -.01747(10) -.3993(2) .0528(4) Uani d . 1 . . C
H6A .2918 -.0351 -.4943 .063 Uiso calc R 1 . . H
C6A .27683(8) -.00716(8) -.26475(19) .0393(3) Uani d . 1 . . C
C6B .18695(8) -.01964(8) -.24063(18) .0373(3) Uani d . 1 . . C
C6C .14218(8) .05533(8) -.26206(19) .0404(4) Uani d . 1 . . C
C7 .14027(10) .10296(9) -.3937(2) .0496(4) Uani d . 1 . . C
H7A .1684 .0914 -.4819 .060 Uiso calc R 1 . . H
C8 .09546(11) .16814(10) -.3908(2) .0577(5) Uani d . 1 . . C
H8A .0936 .2004 -.4783 .069 Uiso calc R 1 . . H
C9 .05371(10) .18596(10) -.2605(3) .0588(5) Uani d . 1 . . C
H9A .0226 .2291 -.2626 .071 Uiso calc R 1 . . H
C10 .05770(9) .14010(9) -.1265(2) .0516(4) Uani d . 1 . . C
H10A .0307 .1526 -.0373 .062 Uiso calc R 1 . . H
C10A .10296(8) .07485(8) -.1282(2) .0413(4) Uani d . 1 . . C
C10B .12246(8) .02171(9) .00916(19) .0412(4) Uani d . 1 . . C
H10B .0758 -.0079 .0349 .049 Uiso calc R 1 . . H
C10C .18982(8) -.02605(8) -.05151(18) .0368(3) Uani d . 1 . . C
C11 .28515(10) .12730(9) .21324(19) .0434(4) Uani d . 1 . . C
C12 .24556(12) .19163(10) .2555(2) .0585(5) Uani d . 1 . . C
H12A .1909 .1974 .2244 .070 Uiso calc R 1 . . H
C13 .28653(15) .24719(12) .3432(3) .0775(6) Uani d . 1 . . C
H13A .2597 .2905 .3691 .093 Uiso calc R 1 . . H
C14 .36658(16) .23862(14) .3921(3) .0832(7) Uani d . 1 . . C
H14A .3938 .2758 .4525 .100 Uiso calc R 1 . . H
C15 .40691(13) .17511(14) .3524(3) .0765(6) Uani d . 1 . . C
H15A .4614 .1695 .3856 .092 Uiso calc R 1 . . H
C16 .36635(11) .11945(11) .2628(2) .0563(4) Uani d . 1 . . C
H16A .3938 .0766 .2359 .068 Uiso calc R 1 . . H
C17 .14036(9) -.08327(9) -.3405(2) .0451(4) Uani d . 1 . . C
C18 .05731(10) -.09552(11) -.2769(2) .0573(5) Uani d . 1 . . C
H18A .0291 -.1343 -.3379 .086 Uiso calc R 1 . . H
H18B .0267 -.0501 -.2874 .086 Uiso calc R 1 . . H
H18C .0644 -.1098 -.1657 .086 Uiso calc R 1 . . H
C19 .12341(11) -.06238(11) -.5195(2) .0566(5) Uani d . 1 . . C
H19A .0951 -.1025 -.5758 .085 Uiso calc R 1 . . H
H19B .1735 -.0537 -.5653 .085 Uiso calc R 1 . . H
H19C .0911 -.0180 -.5287 .085 Uiso calc R 1 . . H
C20 .18740(11) -.15696(10) -.3289(2) .0567(5) Uani d . 1 . . C
H20A .1576 -.1946 -.3908 .085 Uiso calc R 1 . . H
H20B .1951 -.1724 -.2186 .085 Uiso calc R 1 . . H
H20C .2389 -.1500 -.3702 .085 Uiso calc R 1 . . H
C21 .19756(9) -.10221(9) .03622(19) .0427(4) Uani d . 1 . . C
C22 .27882(10) -.13317(8) .0943(2) .0454(4) Uani d . 1 . . C
C23 .28678(13) -.15883(10) .2520(2) .0598(5) Uani d . 1 . . C
H23A .2422 -.1589 .3120 .072 Uiso calc R 1 . . H
C24 .36015(15) -.18428(12) .3203(3) .0760(6) Uani d . 1 . . C
H24A .3653 -.1992 .4274 .091 Uiso calc R 1 . . H
C25 .42538(14) -.18774(12) .2313(3) .0773(7) Uani d . 1 . . C
H25A .4747 -.2050 .2777 .093 Uiso calc R 1 . . H
C26 .41764(11) -.16551(11) .0722(3) .0658(5) Uani d . 1 . . C
H26A .4615 -.1692 .0109 .079 Uiso calc R 1 . . H
C27 .34509(10) -.13778(9) .0035(2) .0528(4) Uani d . 1 . . C
H27A .3405 -.1222 -.1032 .063 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 .0406(6) .0560(6) .0415(6) -.0009(5) .0079(4) -.0056(5)
O2 .0508(7) .0628(8) .0699(9) -.0108(6) .0085(6) .0190(7)
C2 .0386(7) .0439(8) .0372(8) -.0002(6) .0024(6) .0030(7)
C2A .0326(7) .0388(7) .0375(8) -.0001(5) .0010(6) .0010(6)
C2B .0341(7) .0385(7) .0422(9) -.0004(6) .0044(6) .0007(7)
C3 .0366(8) .0534(9) .0569(10) -.0051(7) .0058(7) -.0050(8)
C4 .0392(8) .0729(12) .0700(13) -.0067(8) .0166(8) -.0027(10)
C5 .0504(10) .0820(13) .0590(11) -.0035(9) .0231(8) -.0047(10)
C6 .0502(9) .0656(11) .0438(10) -.0040(8) .0104(7) -.0032(9)
C6A .0374(7) .0399(7) .0409(9) .0006(6) .0052(6) .0007(7)
C6B .0344(7) .0416(8) .0356(8) -.0006(6) .0020(6) .0006(7)
C6C .0337(7) .0429(8) .0435(9) -.0018(6) -.0024(6) .0005(7)
C7 .0522(9) .0489(9) .0467(10) -.0027(7) -.0014(7) .0046(8)
C8 .0640(11) .0467(9) .0595(12) -.0022(8) -.0115(9) .0109(9)
C9 .0515(9) .0440(9) .0781(14) .0064(7) -.0108(9) .0016(9)
C10 .0388(8) .0501(9) .0652(12) .0038(7) .0016(7) -.0062(8)
C10A .0324(7) .0435(8) .0476(9) -.0021(6) .0002(6) -.0003(7)
C10B .0340(7) .0482(8) .0420(9) -.0034(6) .0061(6) -.0036(7)
C10C .0317(7) .0401(7) .0388(8) -.0024(6) .0038(6) .0008(6)
C11 .0507(8) .0453(8) .0339(8) -.0023(7) .0026(6) -.0020(7)
C12 .0635(11) .0552(10) .0568(12) .0038(8) .0052(9) -.0104(9)
C13 .0928(16) .0606(12) .0798(15) -.0048(11) .0109(12) -.0269(11)
C14 .0943(17) .0740(14) .0798(16) -.0217(12) -.0007(13) -.0312(12)
C15 .0661(12) .0865(15) .0730(15) -.0160(11) -.0160(11) -.0106(12)
C16 .0554(10) .0587(10) .0527(11) -.0008(8) -.0070(8) -.0049(9)
C17 .0435(8) .0468(8) .0438(9) -.0057(6) -.0025(7) -.0040(7)
C18 .0458(9) .0659(11) .0589(11) -.0162(8) -.0040(8) -.0022(9)
C19 .0623(11) .0605(10) .0449(10) -.0023(8) -.0080(8) -.0069(9)
C20 .0668(11) .0456(9) .0560(11) -.0022(8) -.0031(9) -.0080(8)
C21 .0445(8) .0434(8) .0403(9) -.0036(6) .0038(6) .0003(7)
C22 .0512(9) .0346(7) .0490(10) .0002(6) -.0036(7) .0002(7)
C23 .0768(12) .0488(9) .0525(11) .0102(9) -.0026(9) .0044(9)
C24 .0990(17) .0632(12) .0613(14) .0228(11) -.0191(12) .0056(10)
C25 .0751(14) .0593(12) .0913(18) .0208(10) -.0286(13) -.0067(12)
C26 .0516(10) .0530(10) .0905(16) .0076(8) -.0071(10) -.0067(11)
C27 .0500(9) .0465(9) .0608(11) .0030(7) -.0007(8) .0018(8)
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 C2 . 1.3912(17) ?
O1 C10B . 1.4664(18) ?
O2 C21 . 1.2137(18) ?
C2 C2A . 1.341(2) ?
C2 C11 . 1.461(2) ?
C2A C2B . 1.460(2) ?
C2A C10C . 1.5265(19) ?
C2B C3 . 1.388(2) ?
C2B C6A . 1.416(2) ?
C3 C4 . 1.385(2) ?
C4 C5 . 1.372(3) ?
C5 C6 . 1.391(2) ?
C6 C6A . 1.382(2) ?
C6A C6B . 1.5429(19) ?
C6B C6C . 1.539(2) ?
C6B C17 . 1.576(2) ?
C6B C10C . 1.580(2) ?
C6C C10A . 1.387(2) ?
C6C C7 . 1.389(2) ?
C7 C8 . 1.387(2) ?
C8 C9 . 1.378(3) ?
C9 C10 . 1.385(3) ?
C10 C10A . 1.392(2) ?
C10A C10B . 1.504(2) ?
C10B C10C . 1.531(2) ?
C10C C21 . 1.549(2) ?
C11 C16 . 1.386(2) ?
C11 C12 . 1.388(2) ?
C12 C13 . 1.381(3) ?
C13 C14 . 1.368(3) ?
C14 C15 . 1.377(3) ?
C15 C16 . 1.386(3) ?
C17 C20 . 1.534(2) ?
C17 C18 . 1.539(2) ?
C17 C19 . 1.543(2) ?
C21 C22 . 1.503(2) ?
C22 C23 . 1.390(3) ?
C22 C27 . 1.394(2) ?
C23 C24 . 1.380(3) ?
C24 C25 . 1.369(3) ?
C25 C26 . 1.382(3) ?
C26 C27 . 1.384(2) ?