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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/20/00/50/20005073.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_20005073
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                88.6537
_cell_angle_beta                 78.0548
_cell_angle_gamma                73.4782
_cell_formula_units_Z            2
_cell_length_a                   7.1486
_cell_length_b                   16.9203
_cell_length_c                   8.5038
_cell_volume                     964.081
_cod_data_source_file            XXIII-1_Mohamed.cif
_cod_data_source_block           XXIII_Conf1_RANK-5_Mohamed_69.res
_tcod_database_code              20005073
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 -0.0369043 0.481399 0.799971
C2 C -0.186659 0.454527 0.754127
C3 C -0.299328 0.503868 0.653061
C4 C -0.264489 0.577943 0.598854
C5 C -0.114422 0.604006 0.645852
C6 C -0.00098745 0.555147 0.746694
C7 C -0.230214 0.37572 0.815938
C8 C -0.380566 0.388923 0.979944
C9 C -0.617055 0.211623 1.05683
C10 C -0.494978 0.159112 1.14882
C11 C -0.338376 0.183698 1.18894
C12 C -0.303471 0.257554 1.13462
C13 C -0.423501 0.310025 1.04178
C14 C -0.581937 0.285758 1.00535
C15 C -0.501202 -0.0487981 1.31695
C16 C -0.372914 -0.126042 1.34254
C17 C -0.168733 -0.145644 1.28505
C18 C -0.0896111 -0.0871201 1.19749
C19 C -0.211197 -0.0104391 1.17046
C20 C -0.419707 0.0116052 1.23069
C21 C -0.717394 -0.0317017 1.37704
H1 H 0.0536013 0.444113 0.877821
H2 H -0.416011 0.484844 0.614497
H3 H 0.115566 0.575485 0.78218
H4 H -0.0914028 0.330014 0.829209
H5 H -0.289826 0.348929 0.72825
H6 H -0.320725 0.415822 1.06744
H7 H -0.519259 0.434708 0.966641
H8 H -0.739614 0.193622 1.02596
H9 H -0.247307 0.146148 1.26571
H10 H -0.181904 0.27543 1.16801
H11 H -0.679425 0.325397 0.934911
H12 H -0.691324 0.090647 1.23616
H13 H -0.438471 -0.170549 1.40854
H14 H -0.0723394 -0.205441 1.30605
H15 H 0.0697257 -0.101895 1.14825
H16 H -0.146858 0.0329007 1.09926
H17 H -0.915747 -0.0736583 1.49565
N1 N -0.54372 0.0870585 1.20426
O1 O -0.846146 0.0305066 1.35331
O2 O -0.771092 -0.0924332 1.46549
CL1 Cl -0.410801 0.636165 0.47196
CL2 Cl -0.0642877 0.6961 0.580972
