#------------------------------------------------------------------------------
#$Date: 2016-03-26 16:18:09 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180331 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/00/7200064.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_7200064
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                   4.936045
_cell_length_b                   8.396874
_cell_length_c                   12.222561
_cell_volume                     506.593
_cod_data_source_file            4HMO_enantiopure.cif
_cod_data_source_block           4HMO_E_22
_cod_original_sg_symbol_H-M      'P 2_1 2_1 2_1'
_cod_struct_determination_method theoretical
_cod_database_code               7200064
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 1.701475 -0.028158 0.218793
C47 C 1.744626 -0.178569 0.148720
O48 O 1.990148 -0.146639 0.085413
C49 C 2.037906 0.013984 0.089139
N50 N 1.859260 0.085752 0.155562
O51 O 2.225795 0.076186 0.037299
C52 C 1.800484 -0.042688 0.336612
O53 O 2.083154 -0.082469 0.336913
H54 H 1.486249 0.003850 0.220408
H55 H 2.153992 -0.068049 0.413019
H56 H 1.578816 -0.197601 0.090605
H57 H 1.867387 0.207851 0.167627
H58 H 1.768195 0.071057 0.379488
H59 H 1.779866 -0.286800 0.196442
H60 H 1.681413 -0.135464 0.378627
