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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/20/00/50/20005094.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_20005094
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                115.603
_cell_angle_beta                 101.945
_cell_angle_gamma                99.3629
_cell_formula_units_Z            2
_cell_length_a                   7.148
_cell_length_b                   18.7577
_cell_length_c                   8.5045
_cell_volume                     964.100
_cod_data_source_file            XXIII-1_Mohamed.cif
_cod_data_source_block           XXIII_Conf1_RANK-26_Mohamed_539.res
_cod_original_cell_volume        964.097
_tcod_database_code              20005094
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 -0.0368841 0.518588 0.218634
C2 C -0.186649 0.545471 0.291343
C3 C -0.299334 0.496129 0.343052
C4 C -0.264503 0.422047 0.323177
C5 C -0.114411 0.395986 0.250136
C6 C -0.00096396 0.444845 0.198153
C7 C -0.230204 0.624271 0.308336
C8 C -0.380555 0.611074 0.131147
C9 C -0.617065 0.788374 0.231537
C10 C -0.494977 0.840883 0.19207
C11 C -0.338356 0.816302 0.127374
C12 C -0.303455 0.74244 0.107835
C13 C -0.423503 0.689975 0.1482
C14 C -0.581951 0.714244 0.208898
C15 C -0.501184 1.0488 0.231855
C16 C -0.372883 1.12604 0.283512
C17 C -0.168685 1.14564 0.360604
C18 C -0.0895561 1.08711 0.389632
C19 C -0.211168 1.01043 0.339973
C20 C -0.419694 0.988396 0.25771
C21 C -0.717392 1.0317 0.15466
H1 H 0.0536462 0.555878 0.178084
H2 H -0.41604 0.515148 0.400638
H3 H 0.115603 0.424501 0.142353
H4 H -0.0913869 0.669982 0.340774
H5 H -0.289832 0.651064 0.422795
H6 H -0.32071 0.584181 0.0167554
H7 H -0.519269 0.565291 0.0986511
H8 H -0.739644 0.80638 0.280413
H9 H -0.247264 0.853857 0.0881731
H10 H -0.181874 0.724565 0.0565813
H11 H -0.679459 0.674598 0.239679
H12 H -0.691331 0.909358 0.17319
H13 H -0.438442 1.17055 0.262018
H14 H -0.0722768 1.20544 0.399404
H15 H 0.0697889 1.10189 0.453643
H16 H -0.146825 0.967093 0.367829
H17 H -0.91576 1.07366 0.0780143
N1 N -0.543715 0.912943 0.208683
O1 O -0.846157 0.969497 0.116192
O2 O -0.771087 1.09244 0.126944
CL1 Cl -0.410828 0.363827 0.391847
CL2 Cl -0.0642803 0.303885 0.222926
