#------------------------------------------------------------------------------
#$Date: 2016-03-26 16:18:09 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180331 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/00/7200059.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_7200059
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                   7.515557
_cell_length_b                   9.954599
_cell_length_c                   7.121348
_cell_volume                     532.779
_cod_data_source_file            4HMO_enantiopure.cif
_cod_data_source_block           4HMO_E_17
_cod_original_sg_symbol_H-M      'P 2_1 2_1 2_1'
_cod_struct_determination_method theoretical
_cod_database_code               7200059
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 1.286740 0.815402 1.197366
C47 C 1.355265 0.796467 1.399038
O48 O 1.539607 0.843695 1.391889
C49 C 1.558783 0.921882 1.236032
N50 N 1.408522 0.919858 1.132363
O51 O 1.697769 0.983773 1.201225
C52 C 1.090899 0.849386 1.176298
O53 O 1.042397 0.966840 1.278618
H54 H 1.307298 0.721914 1.116760
H55 H 0.911075 0.977593 1.262333
H56 H 1.354947 0.691553 1.443104
H57 H 1.409243 0.961657 0.999360
H58 H 1.062474 0.864147 1.025563
H59 H 1.284234 0.858959 1.501185
H60 H 1.013729 0.761463 1.223527
