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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/20/00/50/20005087.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_20005087
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                115.601
_cell_angle_beta                 101.945
_cell_angle_gamma                99.3668
_cell_formula_units_Z            2
_cell_length_a                   7.1475
_cell_length_b                   18.7579
_cell_length_c                   8.5049
_cell_volume                     964.085
_cod_data_source_file            XXIII-1_Mohamed.cif
_cod_data_source_block           XXIII_Conf1_RANK-19_Mohamed_546.res
_cod_original_cell_volume        964.09
_tcod_database_code              20005087
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 -0.036863 0.518599 0.218634
C2 C -0.186639 0.545468 0.291338
C3 C -0.299337 0.496128 0.34305
C4 C -0.264514 0.422045 0.323179
C5 C -0.114418 0.39599 0.250135
C6 C -0.00095276 0.444851 0.198165
C7 C -0.23019 0.624277 0.308332
C8 C -0.380556 0.61108 0.131147
C9 C -0.617059 0.788367 0.231525
C10 C -0.494958 0.840884 0.19206
C11 C -0.338326 0.816301 0.127381
C12 C -0.303436 0.742444 0.107841
C13 C -0.423496 0.68997 0.148203
C14 C -0.581948 0.714241 0.208894
C15 C -0.501139 1.0488 0.231841
C16 C -0.372831 1.12604 0.283497
C17 C -0.168612 1.14564 0.360593
C18 C -0.0894879 1.08711 0.38962
C19 C -0.211111 1.01043 0.339953
C20 C -0.419652 0.988396 0.2577
C21 C -0.717367 1.0317 0.154653
H1 H 0.0536746 0.555889 0.178088
H2 H -0.416053 0.515147 0.400615
H3 H 0.115619 0.424513 0.14236
H4 H -0.0913621 0.669979 0.340766
H5 H -0.289829 0.651056 0.422781
H6 H -0.320705 0.584185 0.016776
H7 H -0.519276 0.565288 0.0986621
H8 H -0.739654 0.806363 0.280389
H9 H -0.247232 0.853861 0.0881737
H10 H -0.181839 0.72457 0.0565928
H11 H -0.679469 0.674594 0.239682
H12 H -0.69132 0.90935 0.173176
H13 H -0.438388 1.17055 0.261995
H14 H -0.072196 1.20544 0.399378
H15 H 0.0698662 1.10189 0.453623
H16 H -0.146776 0.967086 0.367815
H17 H -0.91575 1.07365 0.0779983
N1 N -0.543702 0.912935 0.208679
O1 O -0.84615 0.969491 0.116179
O2 O -0.771064 1.09243 0.12694
CL1 Cl -0.41086 0.363821 0.391829
CL2 Cl -0.0642863 0.303892 0.222929
