#------------------------------------------------------------------------------
#$Date: 2018-02-09 13:26:18 +0200 (Fri, 09 Feb 2018) $
#$Revision: 206335 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/00/09/2000957.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_2000957
loop_
_publ_author_name
'Kohnke, F. H.'
'Mathias, J. P.'
'Stoddart, J. F.'
'Slawin, A. M. Z.'
'Williams, D. J.'
_publ_section_title
rel-(1R,4S,5R,8S)-1,4:5,8-Diepoxy-1,4,5,8-tetrahydro-9,10-dimethylphenanthrene
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              663
_journal_page_last               665
_journal_paper_doi               10.1107/S010827019100940X
_journal_volume                  48
_journal_year                    1992
_chemical_formula_sum            'C16 H14 O2'
_chemical_formula_weight         238.3
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_cell_angle_alpha                90
_cell_angle_beta                 90.77(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.134(2)
_cell_length_b                   8.877(3)
_cell_length_c                   16.681(4)
_cell_volume                     1204.4(6)
_diffrn_radiation_type           Cu
_diffrn_radiation_wavelength     1.54178
_exptl_absorpt_coefficient_mu    0.65
_exptl_crystal_density_diffrn    1.31
_exptl_crystal_F_000             504
_cod_data_source_file            ha0065.cif
_cod_data_source_block           ha0065a
_cod_depositor_comments
;
 Marking attached hydrogen atoms.

 Antanas Vaitkus,
 2018-02-09
;
_cod_original_cell_volume        1204
_cod_database_code               2000957
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_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_attached_hydrogens
O(1) .5003(2) .1589(2) .38240(10) .0530(10) 0
C(1) .6394(3) .0824(3) .41840(10) .0470(10) 1
C(1a) .6995(3) .2064(2) .47540(10) .0370(10) 0
C(2) .7572(3) .0815(3) .34810(10) .0580(10) 1
C(3) .7285(3) .2075(3) .30820(10) .0580(10) 1
C(4) .5931(3) .2884(3) .35390(10) .0460(10) 1
C(4a) .6710(2) .3417(2) .43290(10) .0360(10) 0
C(5) .7129(2) .4818(2) .46150(10) .0360(10) 0
C(6) .7909(2) .4902(2) .53940(10) .0360(10) 0
C(6a) .8134(2) .3579(2) .58050(10) .0360(10) 0
C(7) .8803(3) .3224(2) .66510(10) .0460(10) 1
O(7) .9554(2) .1768(2) .65060(10) .0590(10) 0
C(8) .7321(3) .2740(3) .71330(10) .0540(10) 1
C(9) .6879(3) .1407(3) .68500(10) .0580(10) 1
C(10) .8086(3) .1061(2) .61840(10) .0510(10) 1
C(10a) .7687(2) .2148(2) .54980(10) .0370(10) 0
C(11) .6773(3) .6227(3) .41400(10) .0530(10) 3
C(12) .8448(3) .6394(2) .57370(10) .0470(10) 3
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
O(1) C(1) 1.443(3)
C(1) C(1a) 1.530(3)
C(1a) C(4a) 1.412(3)
C(2) C(3) 1.320(4)
C(4) C(4a) 1.529(3)
C(5) C(6) 1.439(3)
C(6) C(6a) 1.371(3)
C(6a) C(7) 1.538(3)
C(7) O(7) 1.452(3)
O(7) C(10) 1.446(3)
C(9) C(10) 1.524(3)
O(1) C(4) 1.458(3)
C(1) C(2) 1.525(3)
C(1a) C(10a) 1.357(3)
C(3) C(4) 1.527(3)
C(4a) C(5) 1.374(3)
C(5) C(11) 1.507(3)
C(6) C(12) 1.506(3)
C(6a) C(10a) 1.416(3)
C(7) C(8) 1.519(3)
C(8) C(9) 1.322(3)
C(10) C(10a) 1.529(3)
