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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/20/00/51/20005160.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_20005160
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                88.9412
_cell_angle_beta                 118.446
_cell_angle_gamma                125.945
_cell_formula_units_Z            2
_cell_length_a                   8.1195
_cell_length_b                   7.9961
_cell_length_c                   23.6122
_cell_volume                     1015.173
_cod_data_source_file            XXIII-1_Mohamed.cif
_cod_data_source_block           XXIII_Conf2_RANK-92_Mohamed_159.res
_cod_original_cell_volume        1015.18
_tcod_database_code              20005160
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 0.355026 0.785282 0.0701907
C2 C 0.609805 0.903055 0.117264
C3 C 0.776826 1.12929 0.129911
C4 C 0.693478 1.23608 0.096791
C5 C 0.438263 1.11618 0.0499341
C6 C 0.269929 0.890103 0.0369016
C7 C 0.702505 0.791206 0.1552
C8 C 0.719915 0.796012 0.22359
C9 C 0.728625 0.349564 0.281094
C10 C 0.984055 0.467854 0.328287
C11 C 1.15214 0.696275 0.342407
C12 C 1.06549 0.799892 0.30875
C13 C 0.811191 0.682915 0.261213
C14 C 0.644854 0.456105 0.248611
C15 C 1.32964 0.280449 0.429625
C16 C 1.54464 0.313221 0.45206
C17 C 1.69758 0.443862 0.4312
C18 C 1.63322 0.542747 0.385874
C19 C 1.42359 0.514707 0.36292
C20 C 1.26722 0.385626 0.384584
C21 C 1.17025 0.136084 0.451954
H1 H 0.221049 0.609043 0.0590974
H2 H 0.975581 1.22561 0.165823
H3 H 0.0725287 0.797884 0.00034974
H4 H 0.886279 0.871711 0.167041
H5 H 0.578679 0.618015 0.121808
H6 H 0.844127 0.96938 0.256976
H7 H 0.536182 0.716195 0.211714
H8 H 0.596516 0.173092 0.270073
H9 H 1.34961 0.793596 0.380849
H10 H 1.19933 0.97718 0.320838
H11 H 0.445957 0.360579 0.212526
H12 H 0.946111 0.235641 0.374651
H13 H 1.58789 0.232149 0.486272
H14 H 1.86247 0.467244 0.449077
H15 H 1.7477 0.642004 0.367661
H16 H 1.37496 0.588623 0.326645
H17 H 1.13846 -0.0330697 0.50773
N1 N 1.05699 0.353787 0.362083
O1 O 0.9698 0.0815936 0.432479
O2 O 1.2616 0.0602972 0.498077
CL1 Cl 0.913637 1.51928 0.114969
CL2 Cl 0.324181 1.2418 0.00694798
