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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/20/00/47/20004708.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_20004708
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                126.864006
_cell_angle_beta                 76.007
_cell_angle_gamma                107.158005
_cell_formula_units_Z            2
_cell_length_a                   13.069
_cell_length_b                   14.391
_cell_length_c                   7.117
_cell_volume                     1019.565
_cod_data_source_file            XXIII-1_Hofmann.cif
_cod_data_source_block           40_E-923.752_____d_____1.26
_cod_original_cell_volume        1019.56555
_tcod_database_code              20004708
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 0.61370 0.16102 0.47877
C2 C 0.63062 0.14709 0.64809
C3 C 0.62604 0.24080 0.88502
C4 C 0.60605 0.34865 0.96187
C5 C 0.58933 0.36116 0.79234
C6 C 0.59298 0.26908 0.55509
Cl7 Cl 0.61839 0.04561 0.17568
Cl8 Cl 0.65780 0.01336 0.56463
C9 C 0.60323 0.44969 1.22074
C10 C 0.71501 0.53433 1.28630
C11 C 0.80045 0.46953 1.24007
C12 C 0.87073 0.42949 1.03699
C13 C 0.94825 0.36784 0.99061
C14 C 0.95731 0.34234 1.14783
C15 C 0.88806 0.38549 1.35612
C16 C 0.81146 0.44738 1.39882
N17 N 1.03714 0.27912 1.09296
C18 C 1.05263 0.21773 1.17900
C19 C 0.96559 0.17474 1.28465
C20 C 0.97988 0.11466 1.37123
C21 C 1.08151 0.09592 1.35259
C22 C 1.16771 0.13554 1.24372
C23 C 1.15555 0.19570 1.15374
C24 C 1.24843 0.23605 1.03509
O25 O 1.25056 0.27740 0.92898
O26 O 1.34383 0.22317 1.05066
H27 H 0.64001 0.23101 1.01811
H28 H 0.57337 0.44581 0.84883
H29 H 0.57947 0.28265 0.42723
H30 H 0.57815 0.41576 1.33192
H31 H 0.54179 0.49983 1.26385
H32 H 0.70993 0.60920 1.47349
H33 H 0.73683 0.57417 1.18610
H34 H 0.86422 0.44615 0.90870
H35 H 1.00178 0.33653 0.82650
H36 H 0.89605 0.37441 1.49176
H37 H 0.75809 0.47989 1.56274
H38 H 1.09874 0.28692 0.98470
H39 H 0.88357 0.18376 1.29255
H40 H 0.91050 0.08169 1.45326
H41 H 1.09300 0.04876 1.42087
H42 H 1.24631 0.11737 1.22998
H43 H 1.39597 0.25209 0.96916
