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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/20/00/51/20005159.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_20005159
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                77.0754
_cell_angle_beta                 67.9667
_cell_angle_gamma                62.1284
_cell_formula_units_Z            2
_cell_length_a                   8.1212
_cell_length_b                   7.3248
_cell_length_c                   20.8624
_cell_volume                     1015.172
_cod_data_source_file            XXIII-1_Mohamed.cif
_cod_data_source_block           XXIII_Conf2_RANK-91_Mohamed_224.res
_cod_original_cell_volume        1015.17
_tcod_database_code              20005159
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 0.430433 0.284799 0.0701428
C2 C 0.293374 0.214151 0.117235
C3 C 0.352507 0.00062949 0.129916
C4 C 0.54263 -0.139272 0.0967895
C5 C 0.678 -0.0662691 0.0499176
C6 C 0.620336 0.146711 0.0368584
C7 C 0.0888474 0.363913 0.155168
C8 C 0.0761181 0.427594 0.223576
C9 C -0.378929 0.931455 0.281049
C10 C -0.516121 0.860413 0.32827
C11 C -0.455879 0.646178 0.342417
C12 C -0.265628 0.508917 0.308765
C13 C -0.12824 0.578312 0.261207
C14 C -0.188644 0.792458 0.248573
C15 C -1.04908 1.14913 0.429596
C16 C -1.23131 1.13879 0.452043
C17 C -1.25356 0.987261 0.431187
C18 C -1.09032 0.843034 0.385857
C19 C -0.908731 0.848128 0.362893
C20 C -0.881485 0.998903 0.384564
C21 C -1.03409 1.31584 0.451929
H1 H 0.388222 0.449908 0.0590315
H2 H 0.25004 -0.0597548 0.165841
H3 H 0.725557 0.202339 0.00027966
H4 H -0.0144234 0.29526 0.167022
H5 H 0.039583 0.503642 0.121744
H6 H 0.125167 0.287695 0.256994
H7 H 0.180022 0.495532 0.211695
H8 H -0.423231 1.09687 0.270015
H9 H -0.556065 0.587333 0.380877
H10 H -0.222223 0.343765 0.32087
H11 H -0.0852228 0.851865 0.21248
H12 H -0.710382 1.13897 0.374615
H13 H -1.35563 1.25407 0.486259
H14 H -1.39505 0.981742 0.44906
H15 H -1.1055 0.725546 0.367642
H16 H -0.786181 0.737941 0.326622
H17 H -1.17149 1.5408 0.507704
N1 N -0.703111 1.00826 0.362065
O1 O -0.888152 1.35087 0.432459
O2 O -1.20125 1.43777 0.498063
CL1 Cl 0.605596 -0.404234 0.114997
CL2 Cl 0.91768 -0.234859 0.00693367
