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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/20/00/51/20005155.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_20005155
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                121.819
_cell_angle_beta                 92.5107
_cell_angle_gamma                88.9458
_cell_formula_units_Z            2
_cell_length_a                   6.5108
_cell_length_b                   18.5055
_cell_length_c                   9.7061
_cell_volume                     992.730
_cod_data_source_file            XXIII-1_Mohamed.cif
_cod_data_source_block           XXIII_Conf1_RANK-87_Mohamed_526.res
_cod_original_cell_volume        992.725
_tcod_database_code              20005155
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 0.0848045 0.498341 0.260186
C2 C -0.115577 0.528556 0.302945
C3 C -0.250755 0.480624 0.331991
C4 C -0.18891 0.404704 0.318977
C5 C 0.0117919 0.37531 0.275997
C6 C 0.148012 0.422729 0.246809
C7 C -0.186626 0.609295 0.312552
C8 C -0.270108 0.593734 0.146788
C9 C -0.607933 0.778001 0.203481
C10 C -0.468541 0.8293 0.185789
C11 C -0.264676 0.801516 0.150568
C12 C -0.202952 0.725823 0.137837
C13 C -0.34053 0.674565 0.156525
C14 C -0.544563 0.701967 0.188198
C15 C -0.535413 1.04118 0.220026
C16 C -0.434186 1.11938 0.279187
C17 C -0.249614 1.13887 0.368152
C18 C -0.164146 1.0793 0.40133
C19 C -0.259062 1.00165 0.344638
C20 C -0.445592 0.979615 0.250839
C21 C -0.733531 1.02435 0.129555
H1 H 0.193433 0.534478 0.237663
H2 H -0.406895 0.502238 0.366056
H3 H 0.303508 0.399823 0.214203
H4 H -0.0590633 0.655002 0.356691
H5 H -0.307108 0.6394 0.400917
H6 H -0.149392 0.563527 0.0585042
H7 H -0.397505 0.547945 0.102615
H8 H -0.766461 0.798456 0.229569
H9 H -0.156071 0.837954 0.129225
H10 H -0.0444936 0.705464 0.10964
H11 H -0.656048 0.66331 0.201728
H12 H -0.688115 0.9003 0.147035
H13 H -0.50531 1.16475 0.253789
H14 H -0.173912 1.19942 0.412599
H15 H -0.0216935 1.09406 0.473949
H16 H -0.192294 0.95761 0.375198
H17 H -0.924589 1.06727 0.0422185
N1 N -0.543675 0.903239 0.194394
O1 O -0.844112 0.961673 0.0814564
O2 O -0.792344 1.08593 0.100555
CL1 Cl -0.366293 0.348437 0.358006
CL2 Cl 0.0971974 0.280806 0.258552
