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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/20/00/51/20005126.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_20005126
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                44.8624
_cell_angle_beta                 60.7804
_cell_angle_gamma                64.3935
_cell_formula_units_Z            2
_cell_length_a                   18.7584
_cell_length_b                   8.5064
_cell_length_c                   9.9126
_cell_volume                     964.193
_cod_data_source_file            XXIII-1_Mohamed.cif
_cod_data_source_block           XXIII_Conf1_RANK-58_Mohamed_371.res
_tcod_database_code              20005126
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 0.518591 0.744501 0.0368609
C2 C 0.545474 0.522038 0.186632
C3 C 0.496141 0.357633 0.299322
C4 C 0.422056 0.412319 0.264504
C5 C 0.395984 0.635425 0.114426
C6 C 0.444836 0.800864 0.00096158
C7 C 0.624281 0.461507 0.230177
C8 C 0.61107 0.488288 0.380564
C9 C 0.788378 0.151455 0.617042
C10 C 0.840881 0.313015 0.494935
C11 C 0.816287 0.53431 0.33832
C12 C 0.742432 0.588724 0.30343
C13 C 0.689966 0.428317 0.423484
C14 C 0.714248 0.209183 0.58194
C15 C 1.0488 0.267087 0.501099
C16 C 1.12603 0.343762 0.372773
C17 C 1.14563 0.470903 0.168549
C18 C 1.0871 0.520994 0.0894222
C19 C 1.01042 0.449015 0.211068
C20 C 0.98839 0.322718 0.419614
C21 C 1.03171 0.128037 0.71734
H1 H 0.555875 0.875568 -0.0536642
H2 H 0.515167 0.183372 0.416024
H3 H 0.424492 0.97322 -0.115606
H4 H 0.669976 0.567915 0.0913266
H5 H 0.651073 0.287459 0.289785
H6 H 0.584169 0.662491 0.320721
H7 H 0.565292 0.382044 0.519288
H8 H 0.806389 -0.0199856 0.739618
H9 H 0.85384 0.664602 0.247226
H10 H 0.724548 0.761554 0.181847
H11 H 0.674608 0.0808881 0.679454
H12 H 0.90935 0.13555 0.691295
H13 H 1.17054 0.299698 0.438332
H14 H 1.20542 0.52853 0.0721255
H15 H 1.10187 0.616355 -0.0699356
H16 H 0.967084 0.485495 0.146714
H17 H 1.07366 0.00630219 0.915723
N1 N 0.912933 0.247677 0.543675
O1 O 0.9695 0.0377138 0.846128
O2 O 1.09243 0.102065 0.771032
CL1 Cl 0.363849 0.197322 0.410851
CL2 Cl 0.303895 0.71275 0.0643028
