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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/20/00/51/20005154.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_20005154
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                99.7742
_cell_angle_beta                 93.2044
_cell_angle_gamma                111.52
_cell_formula_units_Z            2
_cell_length_a                   11.0366
_cell_length_b                   11.0032
_cell_length_c                   8.6521
_cell_volume                     955.225
_cod_data_source_file            XXIII-1_Mohamed.cif
_cod_data_source_block           XXIII_Conf2_RANK-86_Mohamed_189.res
_cod_original_cell_volume        955.223
_tcod_database_code              20005154
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 0.214255 0.151114 0.84441
C2 C 0.0918697 0.0763496 0.75385
C3 C 0.0604716 -0.0595651 0.695676
C4 C 0.14809 -0.119853 0.726521
C5 C 0.269974 -0.0438385 0.817372
C6 C 0.302318 0.0920184 0.875911
C7 C -0.0057451 0.139367 0.723718
C8 C -0.0960674 0.136149 0.855373
C9 C -0.248934 0.396296 0.850489
C10 C -0.371599 0.321214 0.759761
C11 C -0.404802 0.183997 0.704362
C12 C -0.315983 0.125642 0.736125
C13 C -0.193035 0.199931 0.825496
C14 C -0.162028 0.336164 0.883012
C15 C -0.645207 0.422267 0.623636
C16 C -0.73857 0.398017 0.492558
C17 C -0.740198 0.318184 0.349735
C18 C -0.644996 0.262056 0.335913
C19 C -0.551941 0.283411 0.462476
C20 C -0.549918 0.362411 0.610441
C21 C -0.645701 0.510246 0.771552
H1 H 0.241534 0.25709 0.890468
H2 H -0.0332144 -0.120473 0.624496
H3 H 0.39708 0.150507 0.945636
H4 H -0.067181 0.0880409 0.610146
H5 H 0.0465762 0.243325 0.714273
H6 H -0.148461 0.0320888 0.864517
H7 H -0.0344777 0.187076 0.969027
H8 H -0.22242 0.502352 0.895016
H9 H -0.501042 0.122542 0.639965
H10 H -0.344282 0.0190587 0.692596
H11 H -0.0679427 0.396615 0.954175
H12 H -0.457636 0.457541 0.829292
H13 H -0.809797 0.444263 0.505913
H14 H -0.812927 0.300618 0.250163
H15 H -0.642711 0.201435 0.223877
H16 H -0.477625 0.24146 0.447531
H17 H -0.734474 0.609651 0.87266
N1 N -0.457899 0.385999 0.737473
O1 O -0.56466 0.546811 0.890418
O2 O -0.74677 0.552271 0.769705
CL1 Cl 0.102214 -0.290261 0.64903
CL2 Cl 0.383378 -0.114375 0.8591
