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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/20/00/47/20004737.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_20004737
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                 68.716
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   6.627
_cell_length_b                   23.31
_cell_length_c                   13.786
_cell_volume                     1984.343
_cod_data_source_file            XXIII-1_Hofmann.cif
_cod_data_source_block           69_E-917.578_____d_____1.29
_cod_original_cell_volume        1984.3431
_cod_original_sg_symbol_H-M      'P 21/c'
_tcod_database_code              20004737
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 0.60889 0.95460 0.80189
C2 C 0.77829 0.95627 0.84077
C3 C 0.92124 0.91026 0.82167
C4 C 0.90256 0.86217 0.76608
C5 C 0.73426 0.86114 0.72792
C6 C 0.59007 0.90651 0.74535
Cl7 Cl 0.42229 1.01155 0.82343
Cl8 Cl 0.81119 1.01545 0.91344
C9 C 1.05838 0.81226 0.74805
C10 C 0.96767 0.76523 0.83335
C11 C 0.93489 0.78864 0.94045
C12 C 1.10670 0.79322 0.97531
C13 C 1.07932 0.81574 1.07287
C14 C 0.87419 0.83403 1.14086
C15 C 0.70105 0.83003 1.10508
C16 C 0.73278 0.80742 1.00706
N17 N 0.85487 0.85722 1.23881
C18 C 0.67411 0.86868 1.33076
C19 C 0.47971 0.83827 1.35258
C20 C 0.30006 0.84941 1.44260
C21 C 0.31196 0.89101 1.51278
C22 C 0.50461 0.92044 1.49329
C23 C 0.68842 0.90989 1.40358
C24 C 0.89384 0.94132 1.38464
O25 O 1.06979 0.93372 1.31895
O26 O 0.87633 0.98460 1.45255
H27 H 1.05284 0.91099 0.85245
H28 H 0.71611 0.82350 0.68358
H29 H 0.45963 0.90395 0.71400
H30 H 1.21737 0.82697 0.74687
H31 H 1.08988 0.79352 0.67046
H32 H 1.07963 0.72837 0.81596
H33 H 0.81470 0.74821 0.83055
H34 H 1.26862 0.77896 0.92405
H35 H 1.21943 0.81864 1.09779
H36 H 0.54003 0.84680 1.15233
H37 H 0.59486 0.80522 0.98071
H38 H 0.99401 0.87381 1.23938
H39 H 0.46866 0.80347 1.30069
H40 H 0.14930 0.82508 1.45811
H41 H 0.17061 0.89994 1.58362
H42 H 0.50754 0.95244 1.55152
H43 H 1.01679 1.00122 1.43186
