#------------------------------------------------------------------------------
#$Date: 2016-03-26 16:18:09 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180331 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/00/7200056.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_7200056
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           19
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      19
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_cell_angle_alpha                90.000000
_cell_angle_beta                 90.000000
_cell_angle_gamma                90.000000
_cell_length_a                   14.533054
_cell_length_b                   4.645518
_cell_length_c                   7.758602
_cell_volume                     523.811
_cod_data_source_file            4HMO_enantiopure.cif
_cod_data_source_block           4HMO_E_14
_cod_original_sg_symbol_H-M      'P 2_1 2_1 2_1'
_cod_struct_determination_method theoretical
_cod_database_code               7200056
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x+1/2,-y,z+1/2
3 -x,y+1/2,-z+1/2
4 x+1/2,-y+1/2,-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C46 C 1.613208 0.041738 0.506501
C47 C 1.614900 -0.009220 0.702851
O48 O 1.697870 0.136380 0.763645
C49 C 1.728979 0.310635 0.635739
N50 N 1.679844 0.274875 0.491404
O51 O 1.794180 0.479098 0.662897
C52 C 1.518073 0.126285 0.441247
O53 O 1.456792 -0.097069 0.494329
H54 H 1.637503 -0.148845 0.435825
H55 H 1.394723 -0.055925 0.448088
H56 H 1.619736 -0.235698 0.739767
H57 H 1.696271 0.372203 0.375787
H58 H 1.498601 0.336449 0.496581
H59 H 1.556578 0.092491 0.768387
H60 H 1.519384 0.148896 0.299793
