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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/20/00/47/20004721.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_20004721
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                70.93299
_cell_angle_beta                 104.385
_cell_angle_gamma                125.766
_cell_formula_units_Z            2
_cell_length_a                   9.62
_cell_length_b                   7.7599998
_cell_length_c                   17.833
_cell_volume                     1018.058
_cod_data_source_file            XXIII-1_Hofmann.cif
_cod_data_source_block           53_E-920.212_____d_____1.26
_tcod_database_code              20004721
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 0.70074 2.26667 1.08448
C2 C 0.75434 2.24041 1.02459
C3 C 0.88330 2.19943 1.04363
C4 C 0.96185 2.18308 1.11994
C5 C 0.90791 2.21020 1.17857
C6 C 0.77954 2.25082 1.16130
Cl7 Cl 0.53752 2.31815 1.06418
Cl8 Cl 0.66037 2.25796 0.92622
C9 C 1.10080 2.13630 1.13901
C10 C 1.02211 1.88655 1.15710
C11 C 0.91761 1.76513 1.22915
C12 C 0.73963 1.65809 1.22121
C13 C 0.64267 1.54852 1.28713
C14 C 0.72246 1.54447 1.36488
C15 C 0.90204 1.64809 1.37291
C16 C 0.99606 1.75603 1.30597
N17 N 0.61848 1.43111 1.43004
C18 C 0.65548 1.43259 1.51201
C19 C 0.80354 1.61328 1.53800
C20 C 0.84190 1.61616 1.61864
C21 C 0.73225 1.43862 1.67479
C22 C 0.58357 1.26126 1.64970
C23 C 0.54123 1.25444 1.56886
C24 C 0.38050 1.06449 1.54307
O25 O 0.31656 1.04139 1.47709
O26 O 0.29557 0.89475 1.60392
H27 H 0.92563 2.17802 0.99739
H28 H 0.96709 2.19604 1.23971
H29 H 0.74031 2.26975 1.20943
H30 H 1.18735 2.20203 1.19014
H31 H 1.18301 2.22204 1.08881
H32 H 1.12550 1.85773 1.16707
H33 H 0.94269 1.82296 1.10444
H34 H 0.67397 1.66160 1.16117
H35 H 0.50194 1.46716 1.27832
H36 H 0.96989 1.63843 1.43218
H37 H 1.13640 1.83610 1.31388
H38 H 0.49748 1.31424 1.41649
H39 H 0.88869 1.75973 1.49463
H40 H 0.95866 1.75947 1.63767
H41 H 0.76229 1.44034 1.73833
H42 H 0.49949 1.12579 1.69603
H43 H 0.19668 0.78506 1.57972
