#------------------------------------------------------------------------------
#$Date: 2023-12-18 11:36:10 +0200 (Mon, 18 Dec 2023) $
#$Revision: 2000 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/51/20005127.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_20005127
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                89.2348
_cell_angle_beta                 78.8509
_cell_angle_gamma                74.6527
_cell_formula_units_Z            2
_cell_length_a                   6.7298
_cell_length_b                   16.6504
_cell_length_c                   9.0484
_cell_volume                     958.532
_cod_data_source_file            XXIII-1_Mohamed.cif
_cod_data_source_block           XXIII_Conf1_RANK-59_Mohamed_180.res
_tcod_database_code              20005127
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 -0.0162725 0.984938 0.785342
C2 C -0.181168 0.956155 0.752445
C3 C -0.310182 1.00433 0.662044
C4 C -0.276644 1.07912 0.605727
C5 C -0.111326 1.1071 0.639721
C6 C 0.0184938 1.05941 0.729839
C7 C -0.223385 0.8766 0.81652
C8 C -0.368373 0.890696 0.97489
C9 C -0.617257 0.710076 1.06887
C10 C -0.47911 0.65866 1.1506
C11 C -0.307477 0.685106 1.17799
C12 C -0.273896 0.759672 1.12157
C13 C -0.40994 0.811056 1.03896
C14 C -0.583167 0.784953 1.01504
C15 C -0.473848 0.449563 1.31866
C16 C -0.335794 0.372398 1.34027
C17 C -0.123353 0.353326 1.27778
C18 C -0.045929 0.412291 1.18932
C19 C -0.176977 0.488916 1.16607
C20 C -0.393737 0.510469 1.23116
C21 C -0.698931 0.466045 1.38433
H1 H 0.0870962 0.948587 0.854736
H2 H -0.43889 0.983814 0.633671
H3 H 0.146802 1.08122 0.755291
H4 H -0.0746426 0.831352 0.824304
H5 H -0.295883 0.848078 0.740317
H6 H -0.295655 0.919327 1.0509
H7 H -0.516991 0.936025 0.967056
H8 H -0.751507 0.690638 1.04784
H9 H -0.203612 0.648471 1.24638
H10 H -0.140469 0.778998 1.14499
H11 H -0.693254 0.82372 0.952713
H12 H -0.682026 0.5888 1.24556
H13 H -0.400492 0.327516 1.40729
H14 H -0.0194807 0.293581 1.29577
H15 H 0.119448 0.397879 1.1365
H16 H -0.114098 0.532553 1.09439
H17 H -0.900556 0.423399 1.50664
N1 N -0.527351 0.585844 1.20865
O1 O -0.837603 0.527989 1.36535
O2 O -0.749141 0.405037 1.47242
CL1 Cl -0.443879 1.13578 0.492707
CL2 Cl -0.0621082 1.20014 0.571663
