#------------------------------------------------------------------------------
#$Date: 2016-03-26 16:19:04 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180332 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/01/7200136.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_7200136
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                 124.898806
_cell_angle_gamma                90.000000
_cell_length_a                   7.934933
_cell_length_b                   9.974166
_cell_length_c                   7.914545
_cell_volume                     513.744
_cod_data_source_file            5HMO_racemic.cif
_cod_data_source_block           5HMO_R_19
_cod_original_sg_symbol_H-M      'P 2_1/c'
_cod_struct_determination_method theoretical
_cod_database_code               7200136
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 0.860727 0.803761 1.942288
C47 C 0.665677 0.885391 1.787089
O48 O 0.650466 0.986349 1.912636
C49 C 0.823874 0.982187 2.109043
N50 N 0.947665 0.882270 2.129114
O51 O 0.854421 1.064121 2.241522
C52 C 0.471037 0.802073 1.672777
O53 O 0.293642 0.881558 1.537140
H54 H 0.824994 0.700966 1.962908
H55 H 0.966177 0.797494 1.895383
H56 H 0.681688 0.941280 1.677423
H57 H 1.082828 0.862711 2.270203
H58 H 0.484170 0.725403 1.581272
H59 H 0.453521 0.748420 1.783413
H60 H 0.239728 0.913708 1.616727
