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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/20/00/50/20005082.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_20005082
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                 101.948
_cell_angle_gamma                99.3659
_cell_formula_units_Z            2
_cell_length_a                   7.1481
_cell_length_b                   18.7578
_cell_length_c                   8.5044
_cell_volume                     964.100
_cod_data_source_file            XXIII-1_Mohamed.cif
_cod_data_source_block           XXIII_Conf1_RANK-14_Mohamed_78.res
_cod_original_cell_volume        964.107
_tcod_database_code              20005082
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 -0.0368899 0.5186 0.218626
C2 C -0.186647 0.545472 0.291346
C3 C -0.299329 0.496129 0.343065
C4 C -0.264503 0.422046 0.323176
C5 C -0.114419 0.395993 0.25014
C6 C -0.00097678 0.44485 0.198161
C7 C -0.230197 0.624276 0.308333
C8 C -0.380563 0.611083 0.131143
C9 C -0.617057 0.788365 0.231538
C10 C -0.494971 0.840885 0.192066
C11 C -0.338358 0.816305 0.12737
C12 C -0.303462 0.742439 0.107837
C13 C -0.423498 0.689972 0.1482
C14 C -0.581943 0.714237 0.208893
C15 C -0.50117 1.0488 0.231844
C16 C -0.372865 1.12604 0.283501
C17 C -0.168666 1.14564 0.360592
C18 C -0.0895443 1.08711 0.389614
C19 C -0.211156 1.01043 0.33996
C20 C -0.419679 0.988389 0.257701
C21 C -0.71738 1.0317 0.15466
H1 H 0.0536247 0.555888 0.178071
H2 H -0.416027 0.515151 0.400632
H3 H 0.115584 0.424512 0.14235
H4 H -0.0913743 0.669981 0.340778
H5 H -0.289817 0.651058 0.422799
H6 H -0.320723 0.584188 0.0167459
H7 H -0.519278 0.565289 0.0986584
H8 H -0.739633 0.806367 0.2804
H9 H -0.247277 0.853857 0.0881644
H10 H -0.18189 0.724573 0.056568
H11 H -0.679442 0.674595 0.239686
H12 H -0.691325 0.909347 0.173181
H13 H -0.438432 1.17055 0.262006
H14 H -0.07226 1.20543 0.399393
H15 H 0.0698065 1.10189 0.453627
H16 H -0.146812 0.967085 0.367819
H17 H -0.915751 1.07366 0.0780009
N1 N -0.543717 0.912939 0.208676
O1 O -0.846151 0.96949 0.11618
O2 O -0.771084 1.09243 0.126932
CL1 Cl -0.410824 0.363824 0.391853
CL2 Cl -0.0642931 0.3039 0.222928
