#------------------------------------------------------------------------------
#$Date: 2011-09-17 21:27:16 +0100 (Sat, 17 Sep 2011) $
#$Revision: 26029 $
#$URL: svn://www.crystallography.net/cod/cif/2/2002076.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_2002076
loop_
_publ_author_name
'Harmata, M.'
'Barnes, C. L.'
_publ_section_title
;
 5\a,8\b,14\a,17\a-5,6,8,9,14,15,17,18-Octahydro-5,17:8,14-diepoxydibenzo[<i>e</i>,<i>e</i>']benzo[1,2-<i>a</i>:4,5-<i>a</i>']dicyclooctene
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              115
_journal_page_last               116
_journal_volume                  49
_journal_year                    1993
_chemical_formula_sum            'C26 H22 O2'
_chemical_formula_weight         366.46
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90
_cell_angle_beta                 91.91(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   6.521(2)
_cell_length_b                   9.223(2)
_cell_length_c                   15.235(5)
_cell_volume                     915.8(8)
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.71073
_exptl_absorpt_coefficient_mu    0.08
_exptl_crystal_density_diffrn    1.33
_exptl_crystal_F_000             388
_[local]_cod_data_source_file    gr0203.cif
_[local]_cod_data_source_block   gr0203_structure_1_of_1
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
O(5) .2674(2) .1752(2) .89680(10)
C(1) .4616(4) .3609(3) .6650(2)
C(2) .6291(4) .3038(3) .6238(2)
C(3) .7466(4) .2000(3) .6639(2)
C(4) .6998(4) .1510(3) .7456(2)
C(4a) .5309(3) .2064(2) .7887(2)
C(5) .4798(4) .1470(3) .8780(2)
C(6) .6159(4) .2062(3) .9525(2)
C(6a) .5570(3) .3591(2) .97590(10)
C(16) .3142(3) .5554(3) .9709(2)
C(16a) .3689(3) .4165(3) .94630(10)
C(17) .2248(3) .3271(3) .8891(2)
C(18) .2247(4) .3701(3) .7927(2)
C(18a) .4110(3) .3110(2) .7490(2)
HC1 .366(4) .436(3) .631(2)
HC2 .685(4) .344(3) .574(2)
HC3 .841(4) .157(3) .625(2)
HC4 .802(4) .081(3) .783(2)
HC5 .484(3) .036(3) .871(2)
HC16 .159(4) .592(3) .945(2)
H1C6 .743(3) .195(2) .927(2)
HC17 .091(3) .336(2) .913(2)
H2C6 .578(3) .146(3) .998(2)
H1C18 .224(4) .482(3) .796(2)
H2C18 .096(4) .325(3) .759(2)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
O(5) C(5) 1.448(3)
O(5) C(17) 1.433(3)
C(1) C(2) 1.382(4)
C(1) C(18a) 1.410(3)
C(2) C(3) 1.359(4)
C(3) C(4) 1.369(4)
C(4) C(4a) 1.397(3)
C(4a) C(5) 1.514(3)
C(4a) C(18a) 1.370(3)
C(5) C(6) 1.518(4)
C(6) C(6a) 1.508(3)
C(6a) C(16) 1.392(3)
C(6a) C(16a) 1.397(3)
C(16) C(16a) 1.385(3)
C(16a) C(17) 1.506(3)
C(17) C(18) 1.521(4)
C(18) C(18a) 1.506(3)
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
C(5) O(5) C(17) 110.1(2)
C(2) C(1) C(18a) 120.1(2)
C(1) C(2) C(3) 120.4(2)
C(2) C(3) C(4) 120.2(2)
C(3) C(4) C(4a) 120.7(2)
C(4) C(4a) C(5) 119.3(2)
C(4) C(4a) C(18a) 119.8(2)
C(5) C(4a) C(18a) 120.8(2)
O(5) C(5) C(4a) 110.7(2)
O(5) C(5) C(6) 109.0(2)
C(4a) C(5) C(6) 113.6(2)
C(5) C(6) C(6a) 111.5(2)
C(6) C(6a) C(16) 120.9(2)
C(6) C(6a) C(16a) 120.4(2)
C(16) C(6a) C(16a) 118.6(2)
C(6a) C(16) C(16a) 121.7(2)
C(6a) C(16a) C(16) 119.6(2)
C(6a) C(16a) C(17) 120.2(2)
C(16) C(16a) C(17) 120.1(2)
O(5) C(17) C(16a) 111.9(2)
O(5) C(17) C(18) 109.2(2)
C(16a) C(17) C(18) 113.3(2)
C(17) C(18) C(18a) 111.0(2)
C(1) C(18a) C(4a) 118.9(2)
C(1) C(18a) C(18) 120.0(2)
C(4a) C(18a) C(18) 121.1(2)
_cod_database_code 2002076