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#$Date: 2023-12-18 11:36:10 +0200 (Mon, 18 Dec 2023) $
#$Revision: 2000 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/50/20005091.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_20005091
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                115.602
_cell_angle_beta                 101.946
_cell_angle_gamma                99.3636
_cell_formula_units_Z            2
_cell_length_a                   7.1479
_cell_length_b                   18.7578
_cell_length_c                   8.5046
_cell_volume                     964.102
_cod_data_source_file            XXIII-1_Mohamed.cif
_cod_data_source_block           XXIII_Conf1_RANK-23_Mohamed_491.res
_cod_original_cell_volume        964.101
_tcod_database_code              20005091
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 -0.0368874 0.51859 0.218622
C2 C -0.186649 0.545468 0.291339
C3 C -0.299332 0.49613 0.343064
C4 C -0.264507 0.422042 0.323181
C5 C -0.114422 0.395986 0.250136
C6 C -0.00096375 0.444843 0.19816
C7 C -0.230203 0.62428 0.308336
C8 C -0.380559 0.611076 0.131144
C9 C -0.617068 0.788371 0.231537
C10 C -0.494975 0.840885 0.192067
C11 C -0.338347 0.816303 0.127371
C12 C -0.303455 0.742444 0.107835
C13 C -0.423498 0.689968 0.148203
C14 C -0.581944 0.714244 0.208905
C15 C -0.501175 1.0488 0.231845
C16 C -0.372865 1.12604 0.283511
C17 C -0.168662 1.14564 0.360594
C18 C -0.0895438 1.08711 0.38962
C19 C -0.211154 1.01043 0.339957
C20 C -0.419686 0.988389 0.257703
C21 C -0.717383 1.0317 0.15466
H1 H 0.0536417 0.555882 0.17808
H2 H -0.416034 0.515154 0.400633
H3 H 0.115604 0.424502 0.142354
H4 H -0.0913767 0.66998 0.34077
H5 H -0.289831 0.651059 0.422801
H6 H -0.320714 0.584178 0.0167579
H7 H -0.519269 0.56529 0.098667
H8 H -0.739648 0.806372 0.28041
H9 H -0.247265 0.853858 0.0881655
H10 H -0.181868 0.724568 0.0565738
H11 H -0.679455 0.674599 0.239688
H12 H -0.691329 0.909353 0.173188
H13 H -0.43843 1.17055 0.262007
H14 H -0.0722548 1.20544 0.39939
H15 H 0.0698093 1.10189 0.453633
H16 H -0.146809 0.967091 0.367818
H17 H -0.915757 1.07366 0.0780121
N1 N -0.543716 0.912938 0.208677
O1 O -0.846155 0.969497 0.116194
O2 O -0.771082 1.09244 0.12695
CL1 Cl -0.410833 0.363822 0.39185
CL2 Cl -0.0642853 0.303892 0.222926
