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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/20/00/51/20005115.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_20005115
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                120.376
_cell_angle_beta                 101.947
_cell_angle_gamma                77.5178
_cell_formula_units_Z            2
_cell_length_a                   7.1484
_cell_length_b                   18.9561
_cell_length_c                   8.5042
_cell_volume                     964.125
_cod_data_source_file            XXIII-1_Mohamed.cif
_cod_data_source_block           XXIII_Conf1_RANK-47_Mohamed_436.res
_cod_original_cell_volume        964.13
_tcod_database_code              20005115
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 0.444504 0.518588 0.218629
C2 C 0.267881 0.545466 0.29134
C3 C 0.204539 0.496131 0.343069
C4 C 0.31346 0.422046 0.323192
C5 C 0.48959 0.395982 0.250138
C6 C 0.554171 0.444836 0.198161
C7 C 0.14552 0.624269 0.308333
C8 C 0.00836033 0.611077 0.131149
C9 C -0.405429 0.788372 0.231544
C10 C -0.335864 0.840877 0.19206
C11 C -0.154667 0.816293 0.127367
C12 C -0.0459056 0.742432 0.107832
C13 C -0.113476 0.689969 0.148205
C14 C -0.296182 0.714238 0.208901
C15 C -0.549984 1.04879 0.231836
C16 C -0.498931 1.12603 0.283491
C17 C -0.314342 1.14563 0.360587
C18 C -0.176688 1.0871 0.389614
C19 C -0.221609 1.01042 0.339958
C20 C -0.408092 0.988382 0.2577
C21 C -0.749095 1.0317 0.154657
H1 H 0.49773 0.555873 0.178073
H2 H 0.0688267 0.515149 0.400652
H3 H 0.691072 0.4245 0.142336
H4 H 0.238629 0.669971 0.340777
H5 H 0.059116 0.651058 0.422801
H6 H 0.0950973 0.584181 0.0167481
H7 H -0.0845479 0.565289 0.098655
H8 H -0.545998 0.806371 0.28042
H9 H -0.101143 0.853847 0.0881544
H10 H 0.0935358 0.724558 0.0565583
H11 H -0.354034 0.674602 0.239688
H12 H -0.60067 0.909344 0.17318
H13 H -0.609006 1.17054 0.261997
H14 H -0.277742 1.20542 0.399384
H15 H -0.0321255 1.10188 0.453628
H16 H -0.113928 0.967078 0.367817
H17 H -0.989404 1.07365 0.0779981
N1 N -0.456656 0.912937 0.208666
O1 O -0.815644 0.969493 0.116182
O2 O -0.863524 1.09243 0.126932
CL1 Cl 0.225367 0.363826 0.391867
CL2 Cl 0.631821 0.303891 0.222931
