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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/20/00/47/20004751.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_20004751
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                66.472
_cell_angle_beta                 60.956005
_cell_angle_gamma                55.142002
_cell_formula_units_Z            2
_cell_length_a                   14.888
_cell_length_b                   7.237
_cell_length_c                   13.395
_cell_volume                     1020.339
_cod_data_source_file            XXIII-1_Hofmann.cif
_cod_data_source_block           83_E-915.551_____d_____1.26
_cod_original_cell_volume        1020.33923
_tcod_database_code              20004751
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 0.79082 1.82712 0.91285
C2 C 0.76495 1.66412 0.91720
C3 C 0.85515 1.44692 0.89473
C4 C 0.97062 1.38394 0.86791
C5 C 0.99489 1.54684 0.86434
C6 C 0.90677 1.76459 0.88616
Cl7 Cl 0.68043 2.10552 0.94005
Cl8 Cl 0.62047 1.73117 0.95018
C9 C 1.06705 1.14683 0.84280
C10 C 1.10810 1.13079 0.71368
C11 C 1.15756 1.29288 0.63241
C12 C 1.09054 1.50563 0.57902
C13 C 1.13472 1.65726 0.50552
C14 C 1.25061 1.59810 0.48074
C15 C 1.31794 1.38403 0.53583
C16 C 1.27144 1.23594 0.60955
N17 N 1.29135 1.75858 0.40606
C18 C 1.40446 1.73964 0.34543
C19 C 1.50192 1.52888 0.31740
C20 C 1.61387 1.50773 0.25823
C21 C 1.63033 1.69752 0.22542
C22 C 1.53448 1.90777 0.25026
C23 C 1.42070 1.93433 0.30919
C24 C 1.31912 2.16114 0.33378
O25 O 1.21682 2.21797 0.37294
O26 O 1.34826 2.32533 0.30721
H27 H 0.83591 1.31878 0.89755
H28 H 1.08586 1.50181 0.84227
H29 H 0.92997 1.88794 0.88166
H30 H 1.03681 1.01936 0.90014
H31 H 1.14187 1.09919 0.86318
H32 H 1.03470 1.16664 0.69494
H33 H 1.17431 0.95401 0.69913
H34 H 0.99977 1.55627 0.59641
H35 H 1.07873 1.82448 0.46496
H36 H 1.40685 1.33425 0.52481
H37 H 1.32584 1.06979 0.65183
H38 H 1.22707 1.92018 0.40363
H39 H 1.49093 1.37818 0.33780
H40 H 1.68899 1.34086 0.23713
H41 H 1.71840 1.68126 0.17894
H42 H 1.55143 2.05373 0.22135
H43 H 1.27639 2.46023 0.32696
