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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/20/00/50/20005076.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_20005076
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                115.597
_cell_angle_beta                 101.945
_cell_angle_gamma                99.3689
_cell_formula_units_Z            2
_cell_length_a                   7.1474
_cell_length_b                   18.7578
_cell_length_c                   8.5049
_cell_volume                     964.093
_cod_data_source_file            XXIII-1_Mohamed.cif
_cod_data_source_block           XXIII_Conf1_RANK-8_Mohamed_519.res
_cod_original_cell_volume        964.089
_tcod_database_code              20005076
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 -0.0368625 0.518598 0.218633
C2 C -0.186645 0.545468 0.291333
C3 C -0.299349 0.496125 0.34305
C4 C -0.26452 0.422036 0.323174
C5 C -0.114422 0.395989 0.25014
C6 C -0.00094626 0.444852 0.198162
C7 C -0.230187 0.624267 0.308326
C8 C -0.380556 0.611082 0.131159
C9 C -0.617063 0.788361 0.231524
C10 C -0.494952 0.840882 0.192056
C11 C -0.338315 0.816307 0.127387
C12 C -0.303422 0.742442 0.107852
C13 C -0.423493 0.689973 0.148203
C14 C -0.581951 0.714233 0.20889
C15 C -0.50113 1.0488 0.231844
C16 C -0.37281 1.12604 0.283504
C17 C -0.168584 1.14564 0.360581
C18 C -0.0894625 1.08711 0.389616
C19 C -0.211095 1.01043 0.33996
C20 C -0.419647 0.988389 0.257695
C21 C -0.717368 1.0317 0.154647
H1 H 0.0536773 0.555895 0.178087
H2 H -0.416057 0.51514 0.400611
H3 H 0.11563 0.424518 0.142366
H4 H -0.091346 0.669975 0.34077
H5 H -0.289822 0.651055 0.42278
H6 H -0.320701 0.584187 0.0167775
H7 H -0.519281 0.565287 0.0986671
H8 H -0.739658 0.806363 0.280382
H9 H -0.247218 0.853864 0.0881845
H10 H -0.181828 0.724573 0.0565929
H11 H -0.679476 0.674584 0.239673
H12 H -0.691319 0.909345 0.173181
H13 H -0.438365 1.17054 0.262004
H14 H -0.0721698 1.20544 0.399385
H15 H 0.0698957 1.10189 0.453621
H16 H -0.146755 0.967091 0.367809
H17 H -0.915742 1.07365 0.0780021
N1 N -0.543693 0.912933 0.208672
O1 O -0.846159 0.969484 0.116176
O2 O -0.771058 1.09243 0.12694
CL1 Cl -0.410883 0.363813 0.391826
CL2 Cl -0.0642875 0.303894 0.222929
