#------------------------------------------------------------------------------
#$Date: 2016-03-26 16:18:09 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180331 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/00/7200058.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_7200058
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                   7.888104
_cell_length_b                   4.857491
_cell_length_c                   13.776099
_cell_volume                     527.850
_cod_data_source_file            4HMO_enantiopure.cif
_cod_data_source_block           4HMO_E_16
_cod_original_sg_symbol_H-M      'P 2_1 2_1 2_1'
_cod_struct_determination_method theoretical
_cod_database_code               7200058
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 1.166194 0.185226 0.431145
C47 C 1.090197 -0.002507 0.352211
O48 O 1.157844 0.101541 0.260968
C49 C 1.290254 0.274829 0.281287
N50 N 1.306139 0.308884 0.377754
O51 O 1.373831 0.383613 0.215688
C52 C 1.219601 0.024217 0.520934
O53 O 1.073697 -0.128144 0.552026
H54 H 1.075051 0.345571 0.453215
H55 H 1.102313 -0.228881 0.614034
H56 H 0.952063 0.004753 0.348190
H57 H 1.401593 0.430997 0.406812
H58 H 1.324759 -0.115577 0.502475
H59 H 1.131875 -0.216518 0.360592
H60 H 1.261950 0.165243 0.578685
