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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/20/00/51/20005109.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_20005109
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                115.604
_cell_angle_beta                 101.947
_cell_angle_gamma                99.3599
_cell_formula_units_Z            2
_cell_length_a                   7.1484
_cell_length_b                   18.7578
_cell_length_c                   8.5042
_cell_volume                     964.120
_cod_data_source_file            XXIII-1_Mohamed.cif
_cod_data_source_block           XXIII_Conf1_RANK-41_Mohamed_527.res
_cod_original_cell_volume        964.119
_tcod_database_code              20005109
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 -0.0369063 0.51858 0.218623
C2 C -0.18665 0.545467 0.291341
C3 C -0.299333 0.496124 0.343067
C4 C -0.264497 0.422041 0.323193
C5 C -0.114421 0.395981 0.250146
C6 C -0.00098782 0.444832 0.198157
C7 C -0.23021 0.624269 0.308334
C8 C -0.380568 0.61107 0.131145
C9 C -0.617055 0.788374 0.231537
C10 C -0.494984 0.840877 0.192064
C11 C -0.338377 0.816288 0.127362
C12 C -0.303475 0.742434 0.107824
C13 C -0.423505 0.689963 0.148196
C14 C -0.581932 0.714244 0.208904
C15 C -0.501203 1.0488 0.231837
C16 C -0.372912 1.12603 0.283499
C17 C -0.168716 1.14563 0.360589
C18 C -0.0895941 1.0871 0.389613
C19 C -0.211189 1.01042 0.339959
C20 C -0.419707 0.988391 0.257701
C21 C -0.717397 1.0317 0.154646
H1 H 0.053605 0.555866 0.178071
H2 H -0.41601 0.51515 0.400656
H3 H 0.115572 0.424489 0.142336
H4 H -0.0914047 0.669971 0.340777
H5 H -0.289829 0.651063 0.422806
H6 H -0.320728 0.584167 0.0167419
H7 H -0.519261 0.565292 0.0986597
H8 H -0.739629 0.806373 0.280416
H9 H -0.247304 0.853842 0.0881572
H10 H -0.181908 0.724555 0.0565605
H11 H -0.679435 0.674597 0.239692
H12 H -0.691329 0.90935 0.173179
H13 H -0.438473 1.17054 0.261996
H14 H -0.0723189 1.20542 0.399387
H15 H 0.0697459 1.10187 0.453624
H16 H -0.146853 0.967081 0.367818
H17 H -0.91576 1.07366 0.0779947
N1 N -0.54373 0.912935 0.208672
O1 O -0.846149 0.969492 0.116186
O2 O -0.771099 1.09243 0.126928
CL1 Cl -0.410799 0.363828 0.391871
CL2 Cl -0.0642808 0.303886 0.22293
