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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/20/00/50/20005090.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_20005090
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                78.0546
_cell_angle_beta                 59.6275
_cell_angle_gamma                77.5266
_cell_formula_units_Z            2
_cell_length_a                   18.9551
_cell_length_b                   7.1475
_cell_length_c                   8.505
_cell_volume                     964.104
_cod_data_source_file            XXIII-1_Mohamed.cif
_cod_data_source_block           XXIII_Conf1_RANK-22_Mohamed_550.res
_tcod_database_code              20005090
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 0.518602 0.944532 0.781366
C2 C 0.545468 0.767892 0.708661
C3 C 0.496123 0.704531 0.656947
C4 C 0.422045 0.813439 0.676825
C5 C 0.395989 0.98959 0.749862
C6 C 0.444853 1.0542 0.801837
C7 C 0.624273 0.645536 0.691677
C8 C 0.611081 0.508364 0.868855
C9 C 0.788365 0.0945723 0.768466
C10 C 0.84088 0.164165 0.807945
C11 C 0.8163 0.345373 0.872621
C12 C 0.742444 0.454127 0.892164
C13 C 0.689971 0.386534 0.851794
C14 C 0.71424 0.203814 0.791114
C15 C 1.0488 -0.049931 0.768167
C16 C 1.12604 0.00114825 0.716507
C17 C 1.14564 0.185766 0.639419
C18 C 1.08711 0.323418 0.610396
C19 C 1.01043 0.278475 0.660059
C20 C 0.988392 0.0919684 0.742312
C21 C 1.0317 -0.249063 0.845347
H1 H 0.555886 0.997783 0.821914
H2 H 0.515145 0.568804 0.599374
H3 H 0.424519 1.1911 0.857636
H4 H 0.669986 0.738669 0.659231
H5 H 0.651057 0.559129 0.577222
H6 H 0.584183 0.595109 0.98323
H7 H 0.565288 0.415427 0.901336
H8 H 0.806362 -0.0460127 0.719606
H9 H 0.853857 0.398915 0.911829
H10 H 0.724574 0.593586 0.943407
H11 H 0.674595 0.145938 0.76032
H12 H 0.909344 -0.100658 0.82682
H13 H 1.17055 -0.108919 0.738008
H14 H 1.20544 0.222389 0.600628
H15 H 1.10189 0.468004 0.546392
H16 H 0.967088 0.386154 0.63219
H17 H 1.07365 -0.489396 0.921998
N1 N 0.912932 0.043368 0.79133
O1 O 0.969485 -0.315636 0.883825
O2 O 1.09243 -0.363488 0.87307
CL1 Cl 0.363816 0.725318 0.608164
CL2 Cl 0.303899 1.13181 0.777066
