#------------------------------------------------------------------------------
#$Date: 2016-03-26 16:18:09 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180331 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/00/7200067.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_7200067
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                   16.542638
_cell_length_b                   7.020213
_cell_length_c                   4.537077
_cell_volume                     526.904
_cod_data_source_file            4HMO_enantiopure.cif
_cod_data_source_block           4HMO_E_25
_cod_original_sg_symbol_H-M      'P 2_1 2_1 2_1'
_cod_struct_determination_method theoretical
_cod_database_code               7200067
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 1.367981 0.290981 0.287334
C47 C 1.454563 0.230365 0.198758
O48 O 1.444592 0.075118 -0.013713
C49 C 1.364726 0.033558 -0.038002
N50 N 1.319900 0.150310 0.127428
O51 O 1.341562 -0.098143 -0.202982
C52 C 1.347143 0.495252 0.203767
O53 O 1.366197 0.524963 -0.098975
H54 H 1.358499 0.277820 0.525484
H55 H 1.362048 0.662800 -0.140806
H56 H 1.489527 0.176039 0.385631
H57 H 1.259410 0.126368 0.170264
H58 H 1.282429 0.520495 0.248433
H59 H 1.487417 0.343941 0.085561
H60 H 1.382188 0.590543 0.347978
