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#$Date: 2016-02-20 00:53:41 +0000 (Sat, 20 Feb 2016) $
#$Revision: 176768 $
#$URL: svn://www.crystallography.net/cod/cif/2/10/08/2100889.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2100889
loop_
_publ_author_name
'Pokkuluri, P. R.'
'Scheffer, J. R.'
'Trotter, J.'
_publ_section_title
;
 Crystal structure correlations in the photochemistry of dimethyl
 9,10-dimethyl-9,10-dihydro-9,10-ethenoanthracene-11,12-dicarboxylate
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              107
_journal_page_last               116
_journal_paper_doi               10.1107/S0108768192006682
_journal_volume                  49
_journal_year                    1993
_chemical_formula_sum            'C22 H20 O4'
_chemical_formula_weight         348.4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90
_cell_angle_beta                 94.300(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.124(2)
_cell_length_b                   14.392(2)
_cell_length_c                   14.3280(10)
_cell_volume                     1876.2(5)
_diffrn_radiation_type           Cu
_diffrn_radiation_wavelength     1.5418
_exptl_absorpt_coefficient_mu    0.65
_exptl_crystal_density_diffrn    1.233
_exptl_crystal_F_000             736
_cod_data_source_file            hh0614.cif
_cod_data_source_block           hh0614b
_cod_original_cell_volume        1876.1(5)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2100889
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
O1 .4596(3) .3172(2) .8591(2)
O2 .3366(4) .2099(2) .9283(2)
O3 .8945(3) .0571(2) .7936(2)
O4 .9908(3) .1179(3) .6740(3)
O3' .907(2) .0330(10) .7490(10)
O4' .977(2) .1750(10) .7550(10)
C1 .2778(3) .2535(2) .6546(2)
C2 .2563(4) .2992(2) .5705(2)
C3 .3752(4) .3201(2) .5200(2)
C4A .5380(3) .2460(2) .6379(2)
C4 .5147(4) .2950(2) .5537(2)
C5 .6734(3) -.0085(2) .5910(2)
C6 .5924(3) -.0866(2) .5666(2)
C7 .4689(3) -.1062(2) .6137(2)
C8A .5121(3) .0306(2) .7095(2)
C8 .4295(3) -.0492(2) .6844(2)
C9A .4182(3) .2248(2) .6892(2)
C9 .4737(3) .0866(2) .7912(2)
C10A .6351(3) .0513(2) .6615(2)
C10 .6908(3) .2212(2) .6730(2)
C11 .4346(3) .1763(2) .7816(2)
C12 .7315(3) .1328(2) .6854(2)
C13 .4036(3) .2337(2) .8641(2)
C14 .4459(6) .3794(4) .9374(3)
C15 .8848(3) .1068(2) .7176(2)
C16 1.0375(5) .0196(5) .8231(5)
C17 .4884(5) .0357(3) .8835(2)
C18 .7927(4) .3029(3) .6904(3)
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
C2 C3 C4 120
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
C9 C11 1.339(3)
C10 C12 1.341(3)