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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/20/00/51/20005120.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_20005120
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                120.377
_cell_angle_beta                 101.948
_cell_angle_gamma                77.5171
_cell_formula_units_Z            2
_cell_length_a                   7.1483
_cell_length_b                   18.9564
_cell_length_c                   8.5044
_cell_volume                     964.136
_cod_data_source_file            XXIII-1_Mohamed.cif
_cod_data_source_block           XXIII_Conf1_RANK-52_Mohamed_529.res
_tcod_database_code              20005120
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 0.444519 0.518578 0.218617
C2 C 0.267885 0.545464 0.291339
C3 C 0.20455 0.496134 0.343074
C4 C 0.313461 0.422044 0.323196
C5 C 0.489601 0.395979 0.250139
C6 C 0.554178 0.444836 0.198146
C7 C 0.145531 0.624276 0.308334
C8 C 0.00836193 0.611077 0.131142
C9 C -0.405425 0.788371 0.231536
C10 C -0.335851 0.840881 0.192052
C11 C -0.154661 0.816288 0.127355
C12 C -0.0459017 0.742433 0.10782
C13 C -0.113467 0.689964 0.148201
C14 C -0.296178 0.714245 0.208905
C15 C -0.549971 1.04879 0.231838
C16 C -0.498919 1.12603 0.283489
C17 C -0.314313 1.14562 0.360568
C18 C -0.176661 1.0871 0.389599
C19 C -0.221591 1.01042 0.339948
C20 C -0.408076 0.988383 0.257699
C21 C -0.749082 1.0317 0.154649
H1 H 0.497748 0.555873 0.178062
H2 H 0.0688318 0.515157 0.400652
H3 H 0.691086 0.424493 0.142343
H4 H 0.238639 0.669975 0.34077
H5 H 0.0591266 0.651062 0.422799
H6 H 0.0950912 0.584169 0.0167434
H7 H -0.084556 0.565288 0.0986641
H8 H -0.545993 0.806381 0.28041
H9 H -0.101138 0.853844 0.0881515
H10 H 0.0935478 0.724553 0.0565612
H11 H -0.354039 0.674605 0.239698
H12 H -0.600665 0.909353 0.173182
H13 H -0.608986 1.17054 0.261985
H14 H -0.277712 1.20542 0.39936
H15 H -0.0320938 1.10187 0.453611
H16 H -0.113905 0.96708 0.367802
H17 H -0.989409 1.07365 0.0779939
N1 N -0.456654 0.912937 0.208668
O1 O -0.815638 0.969499 0.116183
O2 O -0.863516 1.09243 0.126934
CL1 Cl 0.225369 0.363832 0.391874
CL2 Cl 0.63183 0.303889 0.222928
