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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/20/00/51/20005128.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_20005128
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                87.6173
_cell_angle_beta                 77.4361
_cell_angle_gamma                71.2318
_cell_formula_units_Z            2
_cell_length_a                   7.1463
_cell_length_b                   17.19
_cell_length_c                   8.4828
_cell_volume                     962.578
_cod_data_source_file            XXIII-1_Mohamed.cif
_cod_data_source_block           XXIII_Conf1_RANK-60_Mohamed_291.res
_tcod_database_code              20005128
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 -0.0565947 0.480751 0.80744
C2 C -0.203885 0.455063 0.760034
C3 C -0.319126 0.505428 0.658646
C4 C -0.289167 0.579355 0.605647
C5 C -0.141516 0.604217 0.654209
C6 C -0.0255402 0.554337 0.755381
C7 C -0.242332 0.376421 0.820547
C8 C -0.396493 0.388832 0.984862
C9 C -0.620845 0.213007 1.05771
C10 C -0.495805 0.159526 1.14997
C11 C -0.34137 0.182948 1.19162
C12 C -0.311335 0.256659 1.1385
C13 C -0.434312 0.310096 1.04541
C14 C -0.590647 0.286954 1.00745
C15 C -0.488363 -0.0484901 1.31531
C16 C -0.35418 -0.126017 1.34038
C17 C -0.14715 -0.145915 1.28334
C18 C -0.0711146 -0.0873561 1.19677
C19 C -0.198533 -0.0103976 1.17029
C20 C -0.410106 0.0119145 1.23009
C21 C -0.707255 -0.0310544 1.37484
H1 H 0.0358481 0.442652 0.885573
H2 H -0.434005 0.48734 0.618873
H3 H 0.0891445 0.573752 0.792072
H4 H -0.0998657 0.330281 0.833841
H5 H -0.298675 0.350773 0.731545
H6 H -0.339937 0.414587 1.07368
H7 H -0.538854 0.43505 0.971538
H8 H -0.741807 0.195895 1.02566
H9 H -0.248333 0.144595 1.26866
H10 H -0.191398 0.273628 1.17308
H11 H -0.690382 0.327359 0.93678
H12 H -0.688546 0.0916037 1.23549
H13 H -0.417399 -0.17052 1.4056
H14 H -0.046222 -0.20593 1.30393
H15 H 0.0904594 -0.102327 1.14789
H16 H -0.136354 0.0329882 1.09981
H17 H -0.904553 -0.072879 1.49226
N1 N -0.539869 0.0876651 1.20417
O1 O -0.84078 0.0315286 1.35137
O2 O -0.757672 -0.091914 1.46241
CL1 Cl -0.438429 0.638902 0.478261
CL2 Cl -0.097464 0.69607 0.59088
