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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/20/00/51/20005137.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_20005137
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                61.4091
_cell_angle_beta                 82.732
_cell_angle_gamma                68.0892
_cell_formula_units_Z            2
_cell_length_a                   6.4855
_cell_length_b                   8.5508
_cell_length_c                   20.9094
_cell_volume                     942.682
_cod_data_source_file            XXIII-1_Mohamed.cif
_cod_data_source_block           XXIII_Conf1_RANK-69_Mohamed_566.res
_tcod_database_code              20005137
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 -0.00938493 0.205667 0.565457
C2 C -0.178465 0.129672 0.58259
C3 C -0.293861 0.14985 0.525359
C4 C -0.242997 0.242991 0.452996
C5 C -0.0737016 0.318319 0.43675
C6 C 0.0426188 0.298827 0.493526
C7 C -0.240061 0.0336952 0.660492
C8 C -0.414726 0.176533 0.683738
C9 C -0.705637 -0.0792164 0.850526
C10 C -0.579677 -0.111674 0.908477
C11 C -0.402919 -0.0439898 0.892016
C12 C -0.351997 0.0486609 0.81982
C13 C -0.475639 0.0803924 0.761701
C14 C -0.654581 0.0159017 0.778637
C15 C -0.62055 -0.364367 1.11244
C16 C -0.487564 -0.487735 1.1783
C17 C -0.25837 -0.568712 1.17907
C18 C -0.158229 -0.527956 1.11234
C19 C -0.283705 -0.406776 1.04652
C20 C -0.517566 -0.319421 1.04433
C21 C -0.863642 -0.285697 1.11451
H1 H 0.083773 0.191289 0.608873
H2 H -0.425239 0.0920667 0.536577
H3 H 0.174162 0.356786 0.480634
H4 H -0.0907693 -0.042362 0.697658
H5 H -0.306115 -0.0740052 0.66763
H6 H -0.3484 0.284291 0.676464
H7 H -0.56388 0.252712 0.646494
H8 H -0.843855 -0.129614 0.862489
H9 H -0.30912 -0.0596101 0.935432
H10 H -0.215041 0.10063 0.808463
H11 H -0.755617 0.0398652 0.734827
H12 H -0.812477 -0.167064 0.986108
H13 H -0.569747 -0.51898 1.22906
H14 H -0.158763 -0.663294 1.23035
H15 H 0.0208968 -0.593289 1.11169
H16 H -0.202789 -0.381228 0.995778
H17 H -1.09686 -0.271788 1.17606
N1 N -0.645937 -0.199946 0.979706
O1 O -0.999105 -0.187829 1.06146
O2 O -0.9356 -0.330449 1.18265
CL1 Cl -0.393781 0.261799 0.384337
CL2 Cl -0.0029219 0.435655 0.347108
