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#$Date: 2025-08-19 01:52:38 +0300 (Tue, 19 Aug 2025) $
#$Revision: 301791 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/00/20/2002076.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
5α,8β,14α,17α-5,6,8,9,14,15,17,18-Octahydro-5,17:8,14-diepoxydibenzo[e,e']benzo[1,2-a:4,5-a']dicyclooctene
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              115
_journal_page_last               116
_journal_paper_doi               10.1107/S0108270192004694
_journal_volume                  49
_journal_year                    1993
_chemical_formula_sum            'C26 H22 O2'
_chemical_formula_weight         366.46
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_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(5)
_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
_cod_data_source_file            gr0203.cif
_cod_data_source_block           gr0203_structure_1_of_1
_cod_depositor_comments
;
 Adding the _atom_site_type_symbol data item.

 Antanas Vaitkus,
 2017-01-28
;
_cod_original_cell_volume        915.8(8)
_cod_database_code               2002076
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x+1/2,y+1/2,-z+1/2
3 -x,-y,-z
4 x+1/2,-y+1/2,z+1/2
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
O(5) O .2674(2) .1752(2) .89680(10)
C(1) C .4616(4) .3609(3) .6650(2)
C(2) C .6291(4) .3038(3) .6238(2)
C(3) C .7466(4) .2000(3) .6639(2)
C(4) C .6998(4) .1510(3) .7456(2)
C(4a) C .5309(3) .2064(2) .7887(2)
C(5) C .4798(4) .1470(3) .8780(2)
C(6) C .6159(4) .2062(3) .9525(2)
C(6a) C .5570(3) .3591(2) .97590(10)
C(16) C .3142(3) .5554(3) .9709(2)
C(16a) C .3689(3) .4165(3) .94630(10)
C(17) C .2248(3) .3271(3) .8891(2)
C(18) C .2247(4) .3701(3) .7927(2)
C(18a) C .4110(3) .3110(2) .7490(2)
HC1 H .366(4) .436(3) .631(2)
HC2 H .685(4) .344(3) .574(2)
HC3 H .841(4) .157(3) .625(2)
HC4 H .802(4) .081(3) .783(2)
HC5 H .484(3) .036(3) .871(2)
HC16 H .159(4) .592(3) .945(2)
H1C6 H .743(3) .195(2) .927(2)
HC17 H .091(3) .336(2) .913(2)
H2C6 H .578(3) .146(3) .998(2)
H1C18 H .224(4) .482(3) .796(2)
H2C18 H .096(4) .325(3) .759(2)
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)
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_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139054065
