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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/20/00/50/20005080.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_20005080
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                115.597
_cell_angle_beta                 101.945
_cell_angle_gamma                99.37
_cell_formula_units_Z            2
_cell_length_a                   7.1473
_cell_length_b                   18.758
_cell_length_c                   8.505
_cell_volume                     964.095
_cod_data_source_file            XXIII-1_Mohamed.cif
_cod_data_source_block           XXIII_Conf1_RANK-12_Mohamed_532.res
_cod_original_cell_volume        964.093
_tcod_database_code              20005080
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 -0.0368626 0.518605 0.218635
C2 C -0.18664 0.545469 0.291335
C3 C -0.299352 0.496123 0.343049
C4 C -0.264521 0.422046 0.323169
C5 C -0.114425 0.395986 0.250138
C6 C -0.00095935 0.44485 0.198158
C7 C -0.230187 0.624271 0.308327
C8 C -0.380554 0.611083 0.131146
C9 C -0.617065 0.788363 0.231534
C10 C -0.49495 0.840879 0.192063
C11 C -0.338313 0.816305 0.127377
C12 C -0.303422 0.742447 0.107842
C13 C -0.423487 0.689973 0.148203
C14 C -0.581954 0.714234 0.208889
C15 C -0.501134 1.0488 0.231838
C16 C -0.372801 1.12603 0.283497
C17 C -0.168578 1.14564 0.360585
C18 C -0.0894536 1.08711 0.389615
C19 C -0.211091 1.01043 0.339955
C20 C -0.419644 0.988391 0.257695
C21 C -0.717369 1.0317 0.154657
H1 H 0.0536752 0.555892 0.178092
H2 H -0.416058 0.515139 0.400616
H3 H 0.115626 0.424524 0.14236
H4 H -0.0913462 0.669976 0.34076
H5 H -0.289824 0.651055 0.422771
H6 H -0.320701 0.58419 0.0167751
H7 H -0.519282 0.565291 0.0986641
H8 H -0.739657 0.806365 0.280394
H9 H -0.247209 0.853867 0.0881838
H10 H -0.181832 0.724583 0.0565931
H11 H -0.679475 0.674594 0.239672
H12 H -0.691313 0.909344 0.173184
H13 H -0.438367 1.17054 0.262001
H14 H -0.0721573 1.20544 0.39938
H15 H 0.0699104 1.10189 0.453624
H16 H -0.146751 0.967088 0.367812
H17 H -0.91575 1.07365 0.078003
N1 N -0.543698 0.912931 0.208669
O1 O -0.846154 0.969483 0.116186
O2 O -0.771059 1.09243 0.126939
CL1 Cl -0.410881 0.363817 0.391827
CL2 Cl -0.0642919 0.303893 0.22293
