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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/20/00/51/20005114.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_20005114
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                120.378
_cell_angle_beta                 101.948
_cell_angle_gamma                77.5151
_cell_formula_units_Z            2
_cell_length_a                   7.1484
_cell_length_b                   18.9564
_cell_length_c                   8.5044
_cell_volume                     964.135
_cod_data_source_file            XXIII-1_Mohamed.cif
_cod_data_source_block           XXIII_Conf1_RANK-46_Mohamed_517.res
_tcod_database_code              20005114
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 0.444513 0.518584 0.218626
C2 C 0.26788 0.545467 0.291347
C3 C 0.204552 0.496129 0.343064
C4 C 0.313463 0.422042 0.323195
C5 C 0.489604 0.395982 0.25014
C6 C 0.554184 0.444832 0.198148
C7 C 0.14552 0.624269 0.308331
C8 C 0.00836987 0.611072 0.131141
C9 C -0.405424 0.788368 0.23154
C10 C -0.335863 0.840882 0.192064
C11 C -0.154664 0.816288 0.127365
C12 C -0.0459053 0.742429 0.107824
C13 C -0.113471 0.689967 0.148202
C14 C -0.296181 0.714243 0.208901
C15 C -0.549999 1.04879 0.231836
C16 C -0.498942 1.12603 0.283499
C17 C -0.314349 1.14563 0.360593
C18 C -0.176699 1.0871 0.389618
C19 C -0.221614 1.01042 0.339961
C20 C -0.408099 0.988387 0.257697
C21 C -0.749102 1.0317 0.15465
H1 H 0.497743 0.555867 0.17807
H2 H 0.0688308 0.515153 0.400649
H3 H 0.691084 0.424494 0.142341
H4 H 0.238626 0.669975 0.340769
H5 H 0.0591144 0.651057 0.422811
H6 H 0.0951068 0.584173 0.0167477
H7 H -0.0845464 0.56529 0.0986516
H8 H -0.54601 0.806379 0.280408
H9 H -0.101146 0.853845 0.0881474
H10 H 0.0935436 0.724549 0.0565664
H11 H -0.354033 0.674602 0.239689
H12 H -0.600678 0.909351 0.173176
H13 H -0.609016 1.17054 0.26201
H14 H -0.277753 1.20542 0.399386
H15 H -0.0321436 1.10187 0.453631
H16 H -0.113932 0.96708 0.367825
H17 H -0.989415 1.07366 0.0780018
N1 N -0.456666 0.912936 0.20868
O1 O -0.815645 0.969493 0.116184
O2 O -0.863537 1.09244 0.126927
CL1 Cl 0.22537 0.363825 0.391863
CL2 Cl 0.63184 0.303883 0.22293
