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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/20/00/50/20005070.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_20005070
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                88.6546
_cell_angle_beta                 78.0551
_cell_angle_gamma                73.4797
_cell_formula_units_Z            2
_cell_length_a                   7.1485
_cell_length_b                   16.9202
_cell_length_c                   8.5039
_cell_volume                     964.082
_cod_data_source_file            XXIII-1_Mohamed.cif
_cod_data_source_block           XXIII_Conf1_RANK-2_Mohamed_513.res
_tcod_database_code              20005070
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 -0.0369062 0.48141 0.799966
C2 C -0.186656 0.454526 0.754123
C3 C -0.299324 0.503863 0.653055
C4 C -0.264497 0.577951 0.598865
C5 C -0.114422 0.604014 0.645844
C6 C -0.00098304 0.555155 0.746683
C7 C -0.230216 0.375722 0.815936
C8 C -0.380555 0.388925 0.979945
C9 C -0.617051 0.211631 1.05683
C10 C -0.494976 0.159113 1.14883
C11 C -0.338372 0.183705 1.18893
C12 C -0.303471 0.257559 1.13461
C13 C -0.423501 0.31003 1.04178
C14 C -0.581937 0.285754 1.00535
C15 C -0.501199 -0.048802 1.31696
C16 C -0.372911 -0.126042 1.34253
C17 C -0.168728 -0.145645 1.28504
C18 C -0.0896196 -0.0871113 1.19748
C19 C -0.211197 -0.0104391 1.17046
C20 C -0.41971 0.0116084 1.23068
C21 C -0.717389 -0.031702 1.37706
H1 H 0.0536133 0.444119 0.877807
H2 H -0.416021 0.484845 0.61451
H3 H 0.115579 0.575489 0.782162
H4 H -0.0914038 0.330015 0.829197
H5 H -0.289841 0.348934 0.728257
H6 H -0.320711 0.415819 1.06744
H7 H -0.519242 0.434709 0.96664
H8 H -0.739627 0.193624 1.02597
H9 H -0.247293 0.146144 1.2657
H10 H -0.181896 0.275433 1.168
H11 H -0.679428 0.325403 0.934914
H12 H -0.691319 0.0906511 1.23617
H13 H -0.438477 -0.170552 1.40854
H14 H -0.0723365 -0.20544 1.30603
H15 H 0.0697187 -0.101896 1.14824
H16 H -0.146862 0.032901 1.09926
H17 H -0.915746 -0.0736566 1.49566
N1 N -0.543725 0.0870586 1.20427
O1 O -0.846144 0.0305033 1.35331
O2 O -0.771091 -0.0924324 1.4655
CL1 Cl -0.4108 0.636166 0.471968
CL2 Cl -0.0642796 0.696108 0.580961
