#------------------------------------------------------------------------------
#$Date: 2023-12-18 11:36:10 +0200 (Mon, 18 Dec 2023) $
#$Revision: 2000 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/51/20005142.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Theoretical Crystallography Open Database
# (TCOD), http://www.crystallography.net/tcod/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_20005142
loop_
_publ_author_name
'Reilly, Anthony M.'
'Cooper, Richard I.'
'Adjiman, Claire S.'
'Bhattacharya, Saswata'
'Boese, A. Daniel'
'Brandenburg, Jan Gerit'
'Bygrave, Peter J.'
'Bylsma, Rita'
'Campbell, Josh E.'
'Car, Roberto'
'Case, David H.'
'Chadha, Renu'
'Cole, Jason C.'
'Cosburn, Katherine'
'Cuppen, Herma M.'
'Curtis, Farren'
'Day, Graeme M.'
'DiStasio Jr, Robert A.'
'Dzyabchenko, Alexander'
'van Eijck, Bouke P.'
'Elking, Dennis M.'
'van den Ende, Joost A.'
'Facelli, Julio C.'
'Ferraro, Marta B.'
'Fusti-Molnar, Laszlo'
'Gatsiou, Christina-Anna'
'Gee, Thomas S.'
'de Gelder, René'
'Ghiringhelli, Luca M.'
'Goto, Hitoshi'
'Grimme, Stefan'
'Guo, Rui'
'Hofmann, Detlef W. M.'
'Hoja, Johannes'
'Hylton, Rebecca K.'
'Iuzzolino, Luca'
'Jankiewicz, Wojciech'
'de Jong, Daniël T.'
'Kendrick, John'
'de Klerk, Niek J. J.'
'Ko, Hsin-Yu'
'Kuleshova, Liudmila N.'
'Li, Xiayue'
'Lohani, Sanjaya'
'Leusen, Frank J. J.'
'Lund, Albert M.'
'Lv, Jian'
'Ma, Yanming'
'Marom, Noa'
'Masunov, Artëm E.'
'McCabe, Patrick'
'McMahon, David P.'
'Meekes, Hugo'
'Metz, Michael P.'
'Misquitta, Alston J.'
'Mohamed, Sharmarke'
'Monserrat, Bartomeu'
'Needs, Richard J.'
'Neumann, Marcus A.'
'Nyman, Jonas'
'Obata, Shigeaki'
'Oberhofer, Harald'
'Oganov, Artem R.'
'Orendt, Anita M.'
'Pagola, Gabriel I.'
'Pantelides, Constantinos C.'
'Pickard, Chris J.'
'Podeszwa, Rafal'
'Price, Louise S.'
'Price, Sarah L.'
'Pulido, Angeles'
'Read, Murray G.'
'Reuter, Karsten'
'Schneider, Elia'
'Schober, Christoph'
'Shields, Gregory P.'
'Singh, Pawanpreet'
'Sugden, Isaac J.'
'Szalewicz, Krzysztof'
'Taylor, Christopher R.'
'Tkatchenko, Alexandre'
'Tuckerman, Mark E.'
'Vacarro, Francesca'
'Vasileiadis, Manolis'
'Vazquez-Mayagoitia, Alvaro'
'Vogt, Leslie'
'Wang, Yanchao'
'Watson, Rona E.'
'de Wijs, Gilles A.'
'Yang, Jack'
'Zhu, Qiang'
'Groom, Colin R.'
_publ_section_title
;
 Report on the sixth blind test of organic crystal structure prediction
 methods
;
_journal_issue                   4
_journal_name_full
'Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials'
_journal_page_first              439
_journal_page_last               459
_journal_paper_doi               10.1107/S2052520616007447
_journal_volume                  72
_journal_year                    2016
_chemical_formula_sum            'C21 H17 Cl2 N O2'
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                61.4182
_cell_angle_beta                 82.7362
_cell_angle_gamma                68.0864
_cell_formula_units_Z            2
_cell_length_a                   6.4856
_cell_length_b                   8.5511
_cell_length_c                   20.9076
_cell_volume                     942.708
_cod_data_source_file            XXIII-1_Mohamed.cif
_cod_data_source_block           XXIII_Conf1_RANK-74_Mohamed_135.res
_tcod_database_code              20005142
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C -0.00940773 0.205662 0.565457
C2 C -0.178479 0.129681 0.582582
C3 C -0.293871 0.149861 0.525339
C4 C -0.243007 0.242991 0.452982
C5 C -0.0737236 0.318308 0.436743
C6 C 0.0425834 0.298817 0.493535
C7 C -0.240069 0.0337032 0.660481
C8 C -0.414748 0.176529 0.683737
C9 C -0.70565 -0.0791993 0.850512
C10 C -0.579686 -0.111666 0.908461
C11 C -0.402938 -0.0439855 0.892014
C12 C -0.352023 0.0486625 0.819823
C13 C -0.475657 0.0804026 0.761695
C14 C -0.654589 0.0159087 0.778616
C15 C -0.620548 -0.364342 1.11243
C16 C -0.487556 -0.487713 1.17828
C17 C -0.258362 -0.568681 1.17906
C18 C -0.158215 -0.527929 1.11232
C19 C -0.283694 -0.406753 1.04651
C20 C -0.517567 -0.319404 1.04432
C21 C -0.863641 -0.285688 1.1145
H1 H 0.083737 0.191292 0.608875
H2 H -0.425242 0.092087 0.536555
H3 H 0.174121 0.356781 0.480649
H4 H -0.0907745 -0.0423423 0.697653
H5 H -0.306108 -0.0739844 0.667603
H6 H -0.348439 0.284281 0.67647
H7 H -0.563899 0.252705 0.646487
H8 H -0.843846 -0.129601 0.862454
H9 H -0.309146 -0.0596103 0.935432
H10 H -0.215073 0.100625 0.80847
H11 H -0.755625 0.0398836 0.734803
H12 H -0.812487 -0.16705 0.986085
H13 H -0.569737 -0.518958 1.22905
H14 H -0.158746 -0.66326 1.23034
H15 H 0.0209216 -0.593262 1.11168
H16 H -0.202781 -0.381205 0.99576
H17 H -1.09687 -0.271777 1.17605
N1 N -0.645949 -0.199931 0.979694
O1 O -0.999108 -0.187819 1.06144
O2 O -0.935607 -0.330438 1.18264
CL1 Cl -0.393785 0.261813 0.384311
CL2 Cl -0.00295479 0.435653 0.347112
