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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/20/00/50/20005097.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_20005097
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                115.602
_cell_angle_beta                 101.947
_cell_angle_gamma                99.3648
_cell_formula_units_Z            2
_cell_length_a                   7.1481
_cell_length_b                   18.758
_cell_length_c                   8.5045
_cell_volume                     964.114
_cod_data_source_file            XXIII-1_Mohamed.cif
_cod_data_source_block           XXIII_Conf1_RANK-29_Mohamed_72.res
_cod_original_cell_volume        964.121
_tcod_database_code              20005097
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 -0.0368861 0.518595 0.218623
C2 C -0.186645 0.545467 0.291336
C3 C -0.299324 0.496125 0.343057
C4 C -0.264494 0.422044 0.323176
C5 C -0.114417 0.395991 0.250138
C6 C -0.00096611 0.444846 0.198161
C7 C -0.230195 0.624275 0.30833
C8 C -0.380556 0.611082 0.13115
C9 C -0.617057 0.788369 0.231539
C10 C -0.494973 0.84088 0.192068
C11 C -0.338353 0.816298 0.127374
C12 C -0.303456 0.742437 0.107834
C13 C -0.423492 0.689972 0.148201
C14 C -0.581945 0.714241 0.208893
C15 C -0.501179 1.0488 0.231842
C16 C -0.372877 1.12603 0.283503
C17 C -0.168668 1.14563 0.360601
C18 C -0.089544 1.0871 0.389624
C19 C -0.211152 1.01042 0.339962
C20 C -0.419687 0.988386 0.257701
C21 C -0.717382 1.0317 0.154651
H1 H 0.0536422 0.555888 0.178082
H2 H -0.416028 0.515147 0.40063
H3 H 0.115601 0.424511 0.142359
H4 H -0.0913751 0.669984 0.340777
H5 H -0.28982 0.651058 0.422801
H6 H -0.32072 0.584184 0.0167591
H7 H -0.519266 0.565294 0.09866
H8 H -0.739634 0.806368 0.280399
H9 H -0.247271 0.85386 0.0881704
H10 H -0.181873 0.724572 0.056575
H11 H -0.679444 0.674599 0.239676
H12 H -0.691321 0.909349 0.17318
H13 H -0.438431 1.17055 0.262001
H14 H -0.072262 1.20544 0.399396
H15 H 0.0698073 1.10189 0.453641
H16 H -0.14681 0.96709 0.367817
H17 H -0.915756 1.07365 0.0779937
N1 N -0.543709 0.912936 0.208677
O1 O -0.846148 0.969492 0.116183
O2 O -0.771085 1.09243 0.126935
CL1 Cl -0.410822 0.363828 0.391842
CL2 Cl -0.064284 0.303894 0.222927
