#------------------------------------------------------------------------------
#$Date: 2011-09-17 21:27:16 +0100 (Sat, 17 Sep 2011) $
#$Revision: 26029 $
#$URL: svn://www.crystallography.net/cod/cif/2/2006551.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_2006551
loop_
_publ_author_name
'Muneer, M.'
'Rath, Nigam P.'
'George, M. V.'
_publ_section_title
;
Photoproducts Derived from 9-Substituted Dibenzobarrelenes
;
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1475
_journal_page_last               1478
_journal_volume                  53
_journal_year                    1997
_chemical_formula_sum            'C31 H22 O3'
_chemical_formula_weight         442.49
_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                 97.8270(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.81440(10)
_cell_length_b                   9.14810(10)
_cell_length_c                   27.8748(3)
_cell_measurement_temperature    298(2)
_cell_volume                     2226.74(4)
_diffrn_ambient_temperature      298(2)
_exptl_crystal_density_diffrn    1.320
_refine_ls_R_factor_obs          .048
_refine_ls_wR_factor_obs         .104
_[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               2006551
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_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 .0585(9) .0530(9) .0605(10) .0159(8) .0152(7) .0163(7)
O2 .1051(15) .1010(14) .0519(10) -.0631(12) .0246(10) -.0158(10)
O3 .0879(13) .0603(10) .0403(9) -.0064(9) .0004(8) -.0023(8)
C1 .0436(12) .0541(14) .0493(12) -.0047(10) .0020(9) .0110(10)
C2 .0460(13) .0542(14) .078(2) .0029(11) .0053(12) .0218(13)
C3 .0499(13) .0382(12) .095(2) .0059(10) .0180(13) .0077(13)
C4 .0454(12) .0435(12) .0686(15) -.0014(10) .0150(11) -.0053(11)
C4a .0291(10) .0380(11) .0500(12) -.0032(8) .0104(8) .0006(9)
C4b .0343(10) .0402(11) .0375(10) -.0006(8) .0066(8) -.0035(8)
C4c .0340(10) .0438(11) .0400(10) -.0014(9) .0017(8) .0027(9)
C5 .0442(12) .0502(13) .0575(13) -.0067(10) -.0008(10) -.0007(10)
C6 .0437(13) .0598(15) .081(2) -.0158(11) -.0021(12) .0087(13)
C7 .0372(12) .070(2) .078(2) -.0061(11) .0116(11) .0193(14)
C8 .0423(12) .0631(15) .0550(13) .0017(11) .0123(10) .0078(11)
C8a .0326(10) .0497(12) .0438(11) .0001(9) .0057(8) .0055(9)
C8b .0405(11) .0423(11) .0383(10) .0044(9) .0100(8) -.0013(9)
C8c .0328(10) .0385(10) .0336(10) -.0001(8) .0056(8) -.0009(8)
C8d .0363(10) .0393(11) .0333(10) -.0054(8) .0055(8) .0006(8)
C8e .0301(10) .0428(11) .0439(11) -.0057(8) .0056(8) .0041(9)
C9 .0519(13) .0548(13) .0436(12) -.0083(10) .0101(10) -.0105(10)
C10 .0430(11) .0398(11) .0326(10) .0018(9) .0028(8) -.0001(8)
C11 .0445(11) .0408(11) .0320(10) -.0048(9) .0061(8) .0004(8)
C12 .0636(15) .0509(13) .0538(13) .0024(11) .0152(11) .0134(11)
C13 .074(2) .070(2) .073(2) -.0105(15) .0280(14) .0288(14)
C14 .0505(14) .088(2) .0583(15) -.0108(13) .0182(11) .0150(13)
C15 .0428(12) .068(2) .0492(12) .0008(11) .0067(10) .0088(11)
C16 .0428(12) .0471(12) .0422(11) -.0043(10) .0071(9) .0057(9)
C17 .0464(12) .0480(12) .0410(11) -.0116(10) .0075(9) .0002(9)
C18 .0436(11) .0458(12) .0377(11) -.0002(9) .0067(9) -.0018(9)
C19 .0541(13) .0664(15) .0436(12) -.0079(11) .0086(10) .0002(10)
C20 .065(2) .083(2) .0529(14) -.0032(14) .0227(12) .0069(13)
C21 .087(2) .070(2) .0436(13) .0186(15) .0194(13) -.0037(12)
C22 .086(2) .063(2) .0462(13) -.0014(14) .0070(13) -.0179(12)
C23 .0597(14) .0563(14) .0471(13) -.0077(11) .0092(10) -.0118(10)
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_group
_atom_site_type_symbol
O1 .4328(2) .0169(2) .17353(5) .0567(4) Uani d . 1 . O
O2 .1492(2) .0873(2) .06819(6) .0847(6) Uani d . 1 . O
O3 .4766(2) .3222(2) .24558(6) .0636(5) Uani d . 1 . O
H3 .503(4) .370(3) .2710(10) .103(11) Uiso d . 1 . H
C1 .1968(2) .5130(2) .04391(8) .0494(5) Uani d . 1 . C
H1a .1756 .4688 .01368 .059 Uiso calc R 1 . H
C2 .1523(3) .6557(3) .05088(10) .0596(6) Uani d . 1 . C
H2a .0996 .7074 .02509 .072 Uiso calc R 1 . H
C3 .1847(3) .7223(2) .09534(10) .0602(6) Uani d . 1 . C
H3b .1523 .8177 .09942 .072 Uiso calc R 1 . H
C4 .2650(2) .6486(2) .13399(9) .0518(6) Uani d . 1 . C
H4a .2898 .6949 .16374 .062 Uiso calc R 1 . H
C4a .3082(2) .5053(2) .12793(7) .0385(4) Uani d . 1 . C
C4b .4100(2) .4061(2) .16323(7) .0372(4) Uani d . 1 . C
C4c .5714(2) .4448(2) .15257(7) .0396(5) Uani d . 1 . C
C5 .6675(2) .5561(2) .17167(8) .0514(5) Uani d . 1 . C
H5a .6428 .6131 .19713 .062 Uiso calc R 1 . H
C6 .8014(3) .5808(3) .15198(10) .0625(7) Uani d . 1 . C
H6a .8692 .6526 .16525 .075 Uiso calc R 1 . H
C7 .8356(3) .5006(3) .11311(9) .0612(6) Uani d . 1 . C
H7a .9244 .5214 .0998 .073 Uiso calc R 1 . H
C8 .7403(2) .3897(3) .09355(8) .0529(6) Uani d . 1 . C
H8a .7632 .3362 .06710 .064 Uiso calc R 1 . H
C8a .6090(2) .3604(2) .11451(7) .0420(5) Uani d . 1 . C
C8b .4951(2) .2428(2) .10339(7) .0399(5) Uani d . 1 . C
H8ba .5320 .1462 .09510 .048 Uiso calc R 1 . H
C8c .3822(2) .2505(2) .13937(6) .0348(4) Uani d . 1 . C
C8d .3243(2) .2812(2) .08629(6) .0362(4) Uani d . 1 . C
C8e .2738(2) .4370(2) .08305(7) .0389(5) Uani d . 1 . C
C9 .3849(3) .4233(2) .21587(7) .0498(5) Uani d . 1 . C
H9a .410 .5221 .22663 .060 Uiso calc R 1 . H
H9b .2777 .4069 .21875 .060 Uiso calc R 1 . H
C10 .3403(2) .1167(2) .16630(6) .0387(4) Uani d . 1 . C
C11 .1868(2) .1061(2) .18250(6) .0390(5) Uani d . 1 . C
C12 .1496(3) -.0169(2) .20770(8) .0554(6) Uani d . 1 . C
H12a .2229 -.0889 .2160 .067 Uiso calc R 1 . H
C13 .0050(3) -.0328(3) .22033(9) .0710(7) Uani d . 1 . C
H13a -.0196 -.1168 .23639 .085 Uiso calc R 1 . H
C14 -.1033(3) .0745(3) .20939(9) .0647(7) Uani d . 1 . C
H14a -.2005 .0636 .21832 .078 Uiso calc R 1 . H
C15 -.0675(2) .1975(3) .18531(8) .0533(6) Uani d . 1 . C
H15a -.1399 .2711 .17846 .064 Uiso calc R 1 . H
C16 .0757(2) .2125(2) .17116(7) .0439(5) Uani d . 1 . C
H16a .097 .2948 .15384 .053 Uiso calc R 1 . H
C17 .2411(2) .1687(2) .05334(7) .0450(5) Uani d . 1 . C
C18 .2762(2) .1576(2) .00286(7) .0422(5) Uani d . 1 . C
C19 .3926(3) .2384(3) -.01354(8) .0545(6) Uani d . 1 . C
H19a .4495 .304 .00709 .065 Uiso calc R 1 . H
C20 .4238(3) .2211(3) -.06039(9) .0656(7) Uani d . 1 . C
H20a .5028 .2740 -.07109 .079 Uiso calc R 1 . H
C21 .3383(3) .1260(3) -.09127(8) .0658(7) Uani d . 1 . C
H21a .3599 .1146 -.12280 .079 Uiso calc R 1 . H
C22 .2219(3) .0483(3) -.07587(8) .0650(7) Uani d . 1 . C
H22a .1633 -.0146 -.09710 .078 Uiso calc R 1 . H
C23 .1909(3) .0627(3) -.02906(8) .0542(6) Uani d . 1 . C
H23a .1122 .0085 -.01870 .065 Uiso calc R 1 . H
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 C10 . 1.222(2) ?
O2 C17 . 1.214(2) ?
O3 C9 . 1.418(3) ?
C1 C2 . 1.385(3) ?
C1 C8e . 1.390(3) ?
C2 C3 . 1.376(3) ?
C3 C4 . 1.381(3) ?
C4 C4a . 1.382(3) ?
C4a C8e . 1.394(3) yes
C4a C4b . 1.535(3) yes
C4b C9 . 1.522(3) ?
C4b C4c . 1.534(3) yes
C4b C8c . 1.576(3) yes
C4C C5 . 1.384(3) ?
C4c C8a . 1.388(3) yes
C5 C6 . 1.386(3) ?
C6 C7 . 1.375(3) ?
C7 C8 . 1.381(3) ?
C8 C8a . 1.391(3) ?
C8a C8b . 1.475(3) yes
C8b C8c . 1.508(3) yes
C8b C8d . 1.556(3) yes
C8c C10 . 1.508(3) ?
C8c C8d . 1.524(2) yes
C8d C8e . 1.492(3) yes
C8d C17 . 1.502(3) ?
C10 C11 . 1.487(3) ?
C11 C16 . 1.386(3) ?
C11 C12 . 1.389(3) ?
C12 C13 . 1.375(3) ?
C13 C14 . 1.375(4) ?
C14 C15 . 1.369(3) ?
C15 C16 . 1.379(3) ?
C17 C18 . 1.485(3) ?
C18 C23 . 1.389(3) ?
C18 C19 . 1.391(3) ?
C19 C20 . 1.379(3) ?
C20 C21 . 1.374(3) ?
C21 C22 . 1.365(3) ?
C22 C23 . 1.375(3) ?