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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/20/00/50/20005085.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_20005085
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                115.601
_cell_angle_beta                 101.944
_cell_angle_gamma                99.3657
_cell_formula_units_Z            2
_cell_length_a                   7.1479
_cell_length_b                   18.7577
_cell_length_c                   8.5045
_cell_volume                     964.096
_cod_data_source_file            XXIII-1_Mohamed.cif
_cod_data_source_block           XXIII_Conf1_RANK-17_Mohamed_531.res
_tcod_database_code              20005085
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 -0.0368856 0.518595 0.218631
C2 C -0.186651 0.54547 0.291346
C3 C -0.299347 0.496124 0.343062
C4 C -0.264508 0.422047 0.323169
C5 C -0.114417 0.395993 0.250142
C6 C -0.00096195 0.444851 0.198159
C7 C -0.230209 0.624275 0.308333
C8 C -0.380555 0.611079 0.131151
C9 C -0.617072 0.788365 0.231528
C10 C -0.494976 0.840885 0.19206
C11 C -0.338344 0.816307 0.127383
C12 C -0.303444 0.74245 0.107846
C13 C -0.423495 0.689971 0.148202
C14 C -0.581949 0.714244 0.208894
C15 C -0.501179 1.0488 0.231843
C16 C -0.372879 1.12604 0.283514
C17 C -0.168674 1.14565 0.360607
C18 C -0.089555 1.08711 0.389633
C19 C -0.21116 1.01043 0.339971
C20 C -0.419689 0.988392 0.257714
C21 C -0.717398 1.0317 0.154651
H1 H 0.0536473 0.55589 0.178089
H2 H -0.416049 0.515145 0.400623
H3 H 0.115617 0.424518 0.142366
H4 H -0.0913828 0.669982 0.340775
H5 H -0.289843 0.651062 0.422794
H6 H -0.320701 0.584191 0.0167576
H7 H -0.519266 0.565294 0.0986533
H8 H -0.739658 0.80637 0.280388
H9 H -0.247256 0.853864 0.0881835
H10 H -0.18186 0.724573 0.0565876
H11 H -0.679469 0.674593 0.239668
H12 H -0.691332 0.909346 0.173183
H13 H -0.438437 1.17055 0.262016
H14 H -0.0722723 1.20544 0.399399
H15 H 0.0697966 1.10189 0.45365
H16 H -0.146819 0.967092 0.367837
H17 H -0.915759 1.07365 0.0780054
N1 N -0.54372 0.912936 0.208669
O1 O -0.846159 0.96949 0.116181
O2 O -0.771092 1.09243 0.126934
CL1 Cl -0.410852 0.36382 0.391831
CL2 Cl -0.0642788 0.303891 0.22293
