#------------------------------------------------------------------------------
#$Date: 2016-03-26 16:19:04 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180332 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/01/7200124.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_7200124
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                 132.063308
_cell_angle_gamma                90.000000
_cell_length_a                   4.856964
_cell_length_b                   16.201942
_cell_length_c                   9.472201
_cell_volume                     553.380
_cod_data_source_file            5HMO_racemic.cif
_cod_data_source_block           5HMO_R_7
_cod_original_sg_symbol_H-M      'P 2_1/c'
_cod_struct_determination_method theoretical
_cod_database_code               7200124
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 1.249950 0.356431 1.369527
C47 C 1.167408 0.388236 1.190172
O48 O 1.037596 0.473596 1.165729
C49 C 1.022589 0.490407 1.300002
N50 N 1.144241 0.426862 1.419210
O51 O 0.909961 0.558724 1.305199
C52 C 0.869001 0.339293 1.011329
O53 O 0.539080 0.332260 0.979379
H54 H 1.082197 0.301928 1.336910
H55 H 1.543050 0.340908 1.484941
H56 H 1.416358 0.391617 1.209540
H57 H 1.139990 0.428679 1.526867
H58 H 0.814778 0.368193 0.889702
H59 H 0.982000 0.277108 1.030767
H60 H 0.365144 0.375120 0.885066
