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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/20/00/50/20005098.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_20005098
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                 101.945
_cell_angle_gamma                99.3668
_cell_formula_units_Z            2
_cell_length_a                   7.1475
_cell_length_b                   18.7579
_cell_length_c                   8.5049
_cell_volume                     964.095
_cod_data_source_file            XXIII-1_Mohamed.cif
_cod_data_source_block           XXIII_Conf1_RANK-30_Mohamed_358.res
_cod_original_cell_volume        964.099
_tcod_database_code              20005098
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 -0.0368667 0.518596 0.218633
C2 C -0.186645 0.545468 0.29134
C3 C -0.299343 0.496126 0.343054
C4 C -0.264511 0.422044 0.323176
C5 C -0.114423 0.395987 0.250141
C6 C -0.00095178 0.444846 0.19816
C7 C -0.23019 0.624274 0.308325
C8 C -0.380555 0.611076 0.131143
C9 C -0.617069 0.788365 0.231528
C10 C -0.494962 0.840883 0.192057
C11 C -0.338323 0.816301 0.127379
C12 C -0.303434 0.742441 0.10784
C13 C -0.423492 0.689972 0.148199
C14 C -0.581954 0.714235 0.208889
C15 C -0.501149 1.0488 0.231837
C16 C -0.372825 1.12603 0.283502
C17 C -0.168613 1.14564 0.36059
C18 C -0.08949 1.08711 0.389607
C19 C -0.21111 1.01043 0.339947
C20 C -0.419658 0.988386 0.257701
C21 C -0.71737 1.03169 0.154649
H1 H 0.0536664 0.555885 0.17809
H2 H -0.416056 0.515141 0.400616
H3 H 0.11562 0.424514 0.142366
H4 H -0.0913568 0.669984 0.340772
H5 H -0.289828 0.651054 0.422778
H6 H -0.320702 0.584187 0.0167685
H7 H -0.51928 0.565292 0.0986584
H8 H -0.739649 0.806364 0.280392
H9 H -0.247236 0.853863 0.0881729
H10 H -0.181847 0.724568 0.0565931
H11 H -0.679475 0.674592 0.239672
H12 H -0.691319 0.909348 0.173178
H13 H -0.438385 1.17054 0.262005
H14 H -0.0721966 1.20544 0.399376
H15 H 0.0698664 1.10189 0.453623
H16 H -0.146771 0.967083 0.367814
H17 H -0.91575 1.07365 0.0780011
N1 N -0.5437 0.912937 0.208676
O1 O -0.846157 0.969487 0.116184
O2 O -0.77107 1.09243 0.126931
CL1 Cl -0.410863 0.363814 0.391837
CL2 Cl -0.0642849 0.303893 0.22293
