#------------------------------------------------------------------------------
#$Date: 2016-03-26 16:18:09 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180331 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/00/7200092.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_7200092
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           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90.000000
_cell_angle_beta                 125.504882
_cell_angle_gamma                90.000000
_cell_length_a                   4.714775
_cell_length_b                   16.872780
_cell_length_c                   8.317535
_cell_volume                     538.644
_cod_data_source_file            4HMO_racemic.cif
_cod_data_source_block           4HMO_R_25
_cod_original_sg_symbol_H-M      'P 2_1/c'
_cod_struct_determination_method theoretical
_cod_database_code               7200092
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y+1/2,-z+1/2
3 -x,-y,-z
4 x,-y+1/2,z+1/2
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C46 C 0.401058 0.387363 1.276529
C47 C 0.368463 0.301737 1.201582
O48 O 0.443100 0.306848 1.053887
C49 C 0.461005 0.384346 1.017999
N50 N 0.415736 0.431462 1.130618
O51 O 0.514849 0.404234 0.892941
C52 C 0.720563 0.401023 1.486731
O53 O 1.025116 0.377218 1.501845
H54 H 0.171044 0.403768 1.271479
H55 H 1.221643 0.381319 1.642943
H56 H 0.105847 0.277496 1.128584
H57 H 0.435573 0.492435 1.127746
H58 H 0.734797 0.464321 1.524599
H59 H 0.558617 0.261364 1.317252
H60 H 0.686375 0.366381 1.586832
