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#$Date: 2023-12-18 11:30:15 +0200 (Mon, 18 Dec 2023) $
#$Revision: 1992 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/47/20004758.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_20004758
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           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90.0
_cell_angle_beta                 87.018
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   11.134
_cell_length_b                   13.184
_cell_length_c                   13.752
_cell_volume                     2015.932
_cod_data_source_file            XXIII-1_Hofmann.cif
_cod_data_source_block           90_E-914.805_____d_____1.27
_cod_original_cell_volume        2015.9315
_cod_original_sg_symbol_H-M      'P 21/c'
_tcod_database_code              20004758
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,1/2+y,1/2-z
3 -x,-y,-z
4 x,1/2-y,1/2+z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C 1.24744 0.52867 0.49422
C2 C 1.29000 0.48531 0.57956
C3 C 1.38467 0.53157 0.62473
C4 C 1.43923 0.61956 0.58882
C5 C 1.39645 0.66143 0.50407
C6 C 1.30218 0.61702 0.45763
Cl7 Cl 1.12742 0.47390 0.43382
Cl8 Cl 1.22502 0.37384 0.63005
C9 C 1.54126 0.66881 0.64020
C10 C 1.49285 0.73890 0.72478
C11 C 1.41738 0.82447 0.68708
C12 C 1.47041 0.91146 0.64685
C13 C 1.40199 0.99005 0.61070
C14 C 1.27548 0.98480 0.61507
C15 C 1.22199 0.89622 0.65455
C16 C 1.29249 0.81858 0.69000
N17 N 1.20981 1.06623 0.57667
C18 C 1.08700 1.09486 0.58659
C19 C 1.01487 1.06399 0.66803
C20 C 0.89360 1.09121 0.67838
C21 C 0.84235 1.15035 0.60763
C22 C 0.91332 1.18327 0.52794
C23 C 1.03583 1.15746 0.51589
C24 C 1.11062 1.19437 0.43074
O25 O 1.21733 1.18764 0.41383
O26 O 1.04732 1.24266 0.36336
H27 H 1.41827 0.49851 0.69150
H28 H 1.43750 0.73168 0.47460
H29 H 1.27090 0.65296 0.39139
H30 H 1.59912 0.71320 0.58851
H31 H 1.60028 0.60998 0.66897
H32 H 1.56881 0.77026 0.76355
H33 H 1.44057 0.69343 0.77928
H34 H 1.56907 0.91794 0.64315
H35 H 1.44731 1.05791 0.57955
H36 H 1.12398 0.88535 0.65457
H37 H 1.24832 0.74983 0.71988
H38 H 1.25756 1.10603 0.52601
H39 H 1.05424 1.02088 0.72715
H40 H 0.83877 1.06613 0.74280
H41 H 0.74684 1.17175 0.61554
H42 H 0.86940 1.23096 0.47446
H43 H 1.10483 1.26205 0.31321
