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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/20/00/50/20005086.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_20005086
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                115.6
_cell_angle_beta                 101.945
_cell_angle_gamma                99.3666
_cell_formula_units_Z            2
_cell_length_a                   7.1477
_cell_length_b                   18.7578
_cell_length_c                   8.5048
_cell_volume                     964.106
_cod_data_source_file            XXIII-1_Mohamed.cif
_cod_data_source_block           XXIII_Conf1_RANK-18_Mohamed_537.res
_cod_original_cell_volume        964.102
_tcod_database_code              20005086
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 -0.0368715 0.518596 0.218629
C2 C -0.18664 0.545468 0.291339
C3 C -0.29934 0.496129 0.343049
C4 C -0.264509 0.42204 0.323172
C5 C -0.114417 0.395993 0.250143
C6 C -0.0009592 0.444849 0.198163
C7 C -0.23019 0.624279 0.308332
C8 C -0.380559 0.611079 0.131149
C9 C -0.617056 0.788368 0.231531
C10 C -0.494964 0.840885 0.192064
C11 C -0.338331 0.816305 0.127379
C12 C -0.303438 0.742444 0.107849
C13 C -0.423491 0.689974 0.148199
C14 C -0.581939 0.714243 0.208893
C15 C -0.501153 1.0488 0.23184
C16 C -0.372838 1.12604 0.283502
C17 C -0.16863 1.14564 0.360588
C18 C -0.089507 1.08711 0.389614
C19 C -0.211122 1.01043 0.339959
C20 C -0.419665 0.988387 0.257695
C21 C -0.717377 1.0317 0.15465
H1 H 0.0536662 0.555893 0.178087
H2 H -0.416048 0.515147 0.400616
H3 H 0.115616 0.424513 0.142366
H4 H -0.0913577 0.669983 0.340775
H5 H -0.289822 0.651057 0.422788
H6 H -0.320705 0.584183 0.0167652
H7 H -0.519269 0.565287 0.0986628
H8 H -0.739647 0.806371 0.280392
H9 H -0.247237 0.853866 0.0881785
H10 H -0.18185 0.724572 0.0565871
H11 H -0.679464 0.674595 0.239675
H12 H -0.691314 0.909351 0.173177
H13 H -0.438408 1.17054 0.261999
H14 H -0.0722143 1.20544 0.399388
H15 H 0.0698466 1.10189 0.45363
H16 H -0.146788 0.967087 0.367816
H17 H -0.915745 1.07366 0.0779935
N1 N -0.543698 0.912939 0.208672
O1 O -0.846152 0.969488 0.116182
O2 O -0.771074 1.09243 0.126932
CL1 Cl -0.410852 0.363822 0.391838
CL2 Cl -0.0642874 0.303894 0.22293
