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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/20/00/51/20005112.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_20005112
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                115.601
_cell_angle_beta                 101.95
_cell_angle_gamma                99.3654
_cell_formula_units_Z            2
_cell_length_a                   7.1473
_cell_length_b                   18.7582
_cell_length_c                   8.5055
_cell_volume                     964.117
_cod_data_source_file            XXIII-1_Mohamed.cif
_cod_data_source_block           XXIII_Conf1_RANK-44_Mohamed_158.res
_cod_original_cell_volume        964.123
_tcod_database_code              20005112
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 -0.0368643 0.518586 0.218625
C2 C -0.186635 0.545467 0.29133
C3 C -0.299328 0.496128 0.343056
C4 C -0.264512 0.422044 0.323182
C5 C -0.114421 0.395985 0.250141
C6 C -0.00096336 0.444834 0.198156
C7 C -0.230173 0.624271 0.308314
C8 C -0.380559 0.611071 0.131146
C9 C -0.617047 0.788369 0.231523
C10 C -0.494946 0.840871 0.192052
C11 C -0.338317 0.816284 0.127359
C12 C -0.303433 0.742426 0.107831
C13 C -0.423489 0.689965 0.148199
C14 C -0.581942 0.714239 0.208889
C15 C -0.501102 1.04879 0.231815
C16 C -0.372772 1.12602 0.283463
C17 C -0.16854 1.14562 0.360534
C18 C -0.0894232 1.08709 0.389573
C19 C -0.211058 1.01042 0.339914
C20 C -0.41961 0.988386 0.257677
C21 C -0.717338 1.03169 0.154642
H1 H 0.0536697 0.555866 0.178066
H2 H -0.416026 0.515156 0.400622
H3 H 0.115605 0.424497 0.142348
H4 H -0.0913239 0.669968 0.340752
H5 H -0.289793 0.651061 0.42277
H6 H -0.320729 0.584172 0.016767
H7 H -0.519297 0.565289 0.0986694
H8 H -0.73963 0.806377 0.280391
H9 H -0.247224 0.853839 0.0881535
H10 H -0.181849 0.72455 0.0565677
H11 H -0.679458 0.6746 0.239675
H12 H -0.691294 0.909349 0.173171
H13 H -0.438328 1.17053 0.26197
H14 H -0.0721105 1.20541 0.39933
H15 H 0.069956 1.10187 0.453573
H16 H -0.146711 0.967073 0.367777
H17 H -0.915727 1.07366 0.0779947
N1 N -0.543676 0.912929 0.208655
O1 O -0.846141 0.969488 0.116176
O2 O -0.771033 1.09243 0.126917
CL1 Cl -0.410857 0.363836 0.391848
CL2 Cl -0.0642998 0.303894 0.222942
