#------------------------------------------------------------------------------
#$Date: 2016-03-26 16:18:09 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180331 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/00/7200075.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_7200075
loop_
_publ_author_name
'Kendrick, John'
'Gourlay, Matthew D.'
'Neumann, Marcus A.'
'Leusen, Frank J. J.'
_publ_section_title
;
 Predicting spontaneous racemate resolution using recent developments in
 crystal structure prediction
;
_journal_issue                   11
_journal_name_full               CrystEngComm
_journal_page_first              2391
_journal_page_last               2399
_journal_paper_doi               10.1039/b909038j
_journal_volume                  11
_journal_year                    2009
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90.000000
_cell_angle_beta                 150.981687
_cell_angle_gamma                90.000000
_cell_length_a                   7.927975
_cell_length_b                   14.495426
_cell_length_c                   9.172165
_cell_volume                     511.313
_cod_data_source_file            4HMO_racemic.cif
_cod_data_source_block           4HMO_R_8
_cod_original_sg_symbol_H-M      'P 2_1/c'
_cod_struct_determination_method theoretical
_cod_database_code               7200075
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y+1/2,-z+1/2
3 -x,-y,-z
4 x,-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
C46 C -0.213911 0.400005 1.072127
C47 C -0.234096 0.308708 0.972290
O48 O -0.005290 0.323053 1.019167
C49 C 0.213366 0.393488 1.217066
N50 N 0.121903 0.434001 1.274055
O51 O 0.458851 0.414086 1.320215
C52 C -0.224816 0.390725 1.228723
O53 O -0.567558 0.364036 1.011216
H54 H -0.421775 0.447445 0.880686
H55 H -0.582973 0.375071 1.105826
H56 H -0.492044 0.291938 0.735736
H57 H 0.241934 0.493842 1.399201
H58 H -0.029498 0.340268 1.413273
H59 H -0.129336 0.250394 1.113887
H60 H -0.157288 0.458205 1.327405
