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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/20/00/51/20005163.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_20005163
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                99.7993
_cell_angle_beta                 95.7649
_cell_angle_gamma                78.7485
_cell_formula_units_Z            2
_cell_length_a                   6.635
_cell_length_b                   11.6762
_cell_length_c                   13.3141
_cell_volume                     994.465
_cod_data_source_file            XXIII-1_Mohamed.cif
_cod_data_source_block           XXIII_Conf1_RANK-95_Mohamed_92.res
_tcod_database_code              20005163
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 0.89926 0.407199 0.872316
C2 C 0.717444 0.360591 0.858512
C3 C 0.571177 0.394969 0.781044
C4 C 0.604245 0.473538 0.718869
C5 C 0.786634 0.519439 0.733672
C6 C 0.933746 0.485612 0.810813
C7 C 0.676711 0.278298 0.927339
C8 C 0.574037 0.345107 1.02557
C9 C 0.312236 0.142867 1.1461
C10 C 0.464873 0.101654 1.21905
C11 C 0.65165 0.143573 1.23008
C12 C 0.684703 0.221824 1.16792
C13 C 0.53395 0.262711 1.09443
C14 C 0.346547 0.222295 1.08555
C15 C 0.475937 -0.114979 1.40099
C16 C 0.607695 -0.207577 1.44295
C17 C 0.803573 -0.251595 1.41049
C18 C 0.86977 -0.203235 1.33292
C19 C 0.744602 -0.111838 1.29014
C20 C 0.545488 -0.0638437 1.32343
C21 C 0.267578 -0.0732886 1.43628
H1 H 1.01607 0.381604 0.931624
H2 H 0.428904 0.360265 0.767821
H3 H 1.07507 0.521076 0.821654
H4 H 0.821617 0.222364 0.949461
H5 H 0.577387 0.218586 0.88586
H6 H 0.673547 0.404904 1.06689
H7 H 0.429257 0.401133 1.00339
H8 H 0.166477 0.111807 1.1373
H9 H 0.768638 0.1173 1.28882
H10 H 0.830231 0.253475 1.17831
H11 H 0.225235 0.253169 1.03001
H12 H 0.270745 0.041577 1.30321
H13 H 0.55136 -0.244478 1.50171
H14 H 0.902844 -0.322907 1.44376
H15 H 1.02121 -0.238207 1.30474
H16 H 0.797616 -0.0779551 1.2287
H17 H 0.0871147 -0.0901255 1.5293
N1 N 0.417683 0.0261703 1.28154
O1 O 0.133055 0.00059333 1.40122
O2 O 0.228575 -0.124455 1.5146
CL1 Cl 0.414663 0.511966 0.623143
CL2 Cl 0.835935 0.617789 0.657724
