#------------------------------------------------------------------------------
#$Date: 2016-03-26 16:19:04 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180332 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/01/7200107.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_7200107
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           5
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      5
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 1'
_cell_angle_alpha                90.000000
_cell_angle_beta                 147.042574
_cell_angle_gamma                90.000000
_cell_length_a                   11.290673
_cell_length_b                   6.622625
_cell_length_c                   13.115192
_cell_volume                     533.502
_cod_data_source_file            5HMO_enantiopure.cif
_cod_data_source_block           5HMO_E_15
_cod_original_sg_symbol_H-M      'C 2'
_cod_struct_determination_method theoretical
_cod_database_code               7200107
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y,-z
3 x+1/2,y+1/2,z
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 1.032854 0.934424 0.831621
C47 C 0.918408 1.107648 0.806949
O48 O 0.776639 1.005241 0.777759
C49 C 0.765684 0.803796 0.745556
N50 N 0.903484 0.761046 0.769079
O51 O 0.641389 0.689589 0.702935
C52 C 0.778280 1.245893 0.639733
O53 O 0.910769 1.382782 0.678677
H54 H 1.027874 0.957383 0.745312
H55 H 1.203391 0.917474 0.978564
H56 H 1.034353 1.198220 0.934781
H57 H 0.912831 0.621054 0.741466
H58 H 0.673682 1.155179 0.513714
H59 H 0.674653 1.337900 0.614727
H60 H 0.992889 1.310012 0.682918
