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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/20/00/50/20005099.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_20005099
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                120.374
_cell_angle_beta                 101.948
_cell_angle_gamma                77.5214
_cell_formula_units_Z            2
_cell_length_a                   7.1482
_cell_length_b                   18.9557
_cell_length_c                   8.5044
_cell_volume                     964.127
_cod_data_source_file            XXIII-1_Mohamed.cif
_cod_data_source_block           XXIII_Conf1_RANK-31_Mohamed_520.res
_cod_original_cell_volume        964.123
_tcod_database_code              20005099
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 0.444507 0.518598 0.21863
C2 C 0.267878 0.545477 0.291336
C3 C 0.204543 0.496127 0.343063
C4 C 0.313456 0.42205 0.323184
C5 C 0.489591 0.39599 0.250136
C6 C 0.554177 0.444847 0.198153
C7 C 0.145522 0.624277 0.308341
C8 C 0.00835862 0.61108 0.131155
C9 C -0.405426 0.78837 0.231536
C10 C -0.335855 0.84088 0.192065
C11 C -0.154659 0.816307 0.127374
C12 C -0.0459102 0.742441 0.107838
C13 C -0.113483 0.689976 0.148198
C14 C -0.296185 0.714244 0.208895
C15 C -0.549979 1.0488 0.231845
C16 C -0.498914 1.12604 0.283502
C17 C -0.314314 1.14564 0.360588
C18 C -0.17666 1.08711 0.389621
C19 C -0.221587 1.01044 0.339964
C20 C -0.408073 0.988391 0.25771
C21 C -0.749087 1.0317 0.154655
H1 H 0.497732 0.555893 0.17807
H2 H 0.0688321 0.515151 0.400641
H3 H 0.691068 0.424515 0.142348
H4 H 0.238629 0.669987 0.34077
H5 H 0.059123 0.65106 0.422804
H6 H 0.0950892 0.584189 0.0167492
H7 H -0.0845602 0.565292 0.0986611
H8 H -0.545995 0.806371 0.280418
H9 H -0.101147 0.85386 0.0881673
H10 H 0.0935385 0.724571 0.0565682
H11 H -0.35404 0.674598 0.239693
H12 H -0.600673 0.909347 0.173187
H13 H -0.608986 1.17055 0.26201
H14 H -0.277711 1.20543 0.399388
H15 H -0.0320939 1.10189 0.45364
H16 H -0.113906 0.967088 0.36782
H17 H -0.989408 1.07365 0.0780102
N1 N -0.456655 0.912937 0.208686
O1 O -0.815651 0.969496 0.116189
O2 O -0.863523 1.09244 0.126938
CL1 Cl 0.225355 0.363827 0.391854
CL2 Cl 0.631813 0.303904 0.222932
