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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/20/00/50/20005093.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_20005093
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                75.6975
_cell_angle_beta                 57.0766
_cell_angle_gamma                59.691
_cell_formula_units_Z            2
_cell_length_a                   7.1478
_cell_length_b                   18.7904
_cell_length_c                   9.9124
_cell_volume                     964.090
_cod_data_source_file            XXIII-1_Mohamed.cif
_cod_data_source_block           XXIII_Conf1_RANK-25_Mohamed_172.res
_cod_original_cell_volume        964.09
_tcod_database_code              20005093
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 0.225901 0.018589 0.700029
C2 C -0.0234517 0.0454684 0.745865
C3 C -0.138518 -0.00387787 0.84693
C4 C -0.00972661 -0.0779586 0.901134
C5 C 0.239459 -0.104016 0.854151
C6 C 0.356029 -0.0551511 0.753312
C7 C -0.162808 0.124274 0.684061
C8 C -0.122792 0.111082 0.520075
C9 C -0.636972 0.288371 0.443168
C10 C -0.527912 0.340881 0.351187
C11 C -0.282018 0.316303 0.311072
C12 C -0.153733 0.242443 0.365398
C13 C -0.261678 0.189974 0.458234
C14 C -0.505088 0.214237 0.494659
C15 C -0.781814 0.548799 0.183047
C16 C -0.782399 0.626041 0.157465
C17 C -0.674884 0.645639 0.214955
C18 C -0.566257 0.587111 0.302505
C19 C -0.561534 0.510437 0.329533
C20 C -0.665769 0.488395 0.269313
C21 C -0.903741 0.531704 0.122959
H1 H 0.319688 0.0558897 0.622196
H2 H -0.331821 0.0151487 0.88549
H3 H 0.548743 -0.0754874 0.717842
H4 H -0.102124 0.169979 0.670795
H5 H -0.363672 0.151055 0.771735
H6 H 0.0783458 0.0841821 0.432582
H7 H -0.183224 0.0652918 0.533373
H8 H -0.826416 0.306374 0.474037
H9 H -0.189289 0.353865 0.234317
H10 H 0.0369862 0.224565 0.332013
H11 H -0.593743 0.174599 0.56509
H12 H -0.773856 0.409349 0.263834
H13 H -0.87097 0.67055 0.0914609
H14 H -0.677062 0.70544 0.193949
H15 H -0.485686 0.601892 0.351735
H16 H -0.481706 0.467096 0.400733
H17 H -1.06742 0.573652 0.00435656
N1 N -0.665326 0.412941 0.295739
O1 O -0.931838 0.469496 0.146696
O2 O -0.990459 0.592431 0.0345115
CL1 Cl -0.166505 -0.136176 1.02802
CL2 Cl 0.408895 -0.196111 0.919042
