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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/20/00/47/20004726.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_20004726
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                 115.08
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   17.755
_cell_length_b                   7.072
_cell_length_c                   17.806
_cell_volume                     2024.985
_cod_data_source_file            XXIII-1_Hofmann.cif
_cod_data_source_block           58_E-919.329_____d_____1.27
_cod_original_cell_volume        2024.9845
_cod_original_sg_symbol_H-M      'P 21/c'
_tcod_database_code              20004726
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 0.94072 0.23894 0.49835
C2 C 0.99368 0.29566 0.57964
C3 C 0.96029 0.32783 0.63650
C4 C 0.87615 0.30620 0.61614
C5 C 0.82451 0.24931 0.53551
C6 C 0.85607 0.21658 0.47757
Cl7 Cl 0.97920 0.19665 0.42336
Cl8 Cl 1.10127 0.32703 0.61026
C9 C 0.84151 0.34400 0.67917
C10 C 0.82272 0.55834 0.68282
C11 C 0.75766 0.62760 0.60034
C12 C 0.77985 0.72069 0.54388
C13 C 0.72051 0.78236 0.46736
C14 C 0.63507 0.75555 0.44493
C15 C 0.61268 0.65939 0.50163
C16 C 0.67330 0.59811 0.57761
N17 N 0.57710 0.81966 0.36622
C18 C 0.49003 0.85098 0.33171
C19 C 0.44976 0.88620 0.38324
C20 C 0.36396 0.91631 0.35003
C21 C 0.31687 0.91275 0.26454
C22 C 0.35618 0.88239 0.21289
C23 C 0.44255 0.85267 0.24459
C24 C 0.48363 0.82265 0.18832
O25 O 0.55639 0.81272 0.20417
O26 O 0.42993 0.80468 0.10762
H27 H 1.00104 0.37268 0.69999
H28 H 0.75743 0.23277 0.51759
H29 H 0.81302 0.17314 0.41461
H30 H 0.88594 0.29514 0.74098
H31 H 0.78441 0.26122 0.66463
H32 H 0.88070 0.64021 0.70164
H33 H 0.80134 0.58310 0.73183
H34 H 0.84615 0.74428 0.55982
H35 H 0.74064 0.85546 0.42427
H36 H 0.54714 0.62507 0.48540
H37 H 0.65415 0.52274 0.62074
H38 H 0.60148 0.82935 0.32485
H39 H 0.48595 0.89800 0.45086
H40 H 0.33371 0.94373 0.39160
H41 H 0.24929 0.93619 0.23824
H42 H 0.31667 0.88324 0.14568
H43 H 0.46365 0.78609 0.07860
