#------------------------------------------------------------------------------
#$Date: 2016-03-26 16:18:09 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180331 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/00/7200090.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_7200090
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                 138.993233
_cell_angle_gamma                90.000000
_cell_length_a                   5.099530
_cell_length_b                   15.761281
_cell_length_c                   9.918288
_cell_volume                     523.071
_cod_data_source_file            4HMO_racemic.cif
_cod_data_source_block           4HMO_R_23
_cod_original_sg_symbol_H-M      'P 2_1/c'
_cod_struct_determination_method theoretical
_cod_database_code               7200090
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 0.840188 0.599938 1.778638
C47 C 0.779818 0.654844 1.627479
O48 O 0.358012 0.645132 1.427859
C49 C 0.194097 0.585457 1.444223
N50 N 0.461731 0.554081 1.635667
O51 O -0.165247 0.564893 1.292981
C52 C 0.908764 0.652198 1.933833
O53 O 1.282101 0.695044 2.072879
H54 H 1.090617 0.555651 1.861896
H55 H 1.493781 0.651318 2.155422
H56 H 0.955348 0.632762 1.609452
H57 H 0.377395 0.510178 1.675009
H58 H 0.674503 0.700744 1.851314
H59 H 0.837319 0.722134 1.667723
H60 H 0.889795 0.610418 2.015716
