#------------------------------------------------------------------------------
#$Date: 2023-12-18 11:30:15 +0200 (Mon, 18 Dec 2023) $
#$Revision: 1992 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/46/20004693.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_20004693
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                117.284004
_cell_angle_beta                 115.98699
_cell_angle_gamma                107.762
_cell_formula_units_Z            2
_cell_length_a                   12.204
_cell_length_b                   11.620001
_cell_length_c                   11.52
_cell_volume                     1010.052
_cod_data_source_file            XXIII-1_Hofmann.cif
_cod_data_source_block           25_E-928.329_____d_____1.27
_cod_original_cell_volume        1010.05164
_tcod_database_code              20004693
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 0.73148 0.90006 0.77456
C2 C 0.62284 0.84737 0.60908
C3 C 0.65606 0.96186 0.59273
C4 C 0.79324 1.12730 0.73415
C5 C 0.89944 1.17786 0.89737
C6 C 0.86945 1.06641 0.91736
Cl7 Cl 0.69648 0.76077 0.80356
Cl8 Cl 0.44619 0.63898 0.42271
C9 C 0.82697 1.24860 0.71177
C10 C 0.90242 1.23432 0.63139
C11 C 1.05855 1.27666 0.75307
C12 C 1.19638 1.44189 0.90020
C13 C 1.34029 1.48242 1.01449
C14 C 1.35178 1.35627 0.98317
C15 C 1.21200 1.18929 0.83580
C16 C 1.06945 1.15209 0.72373
N17 N 1.50043 1.40364 1.10391
C18 C 1.55921 1.31470 1.09374
C19 C 1.49003 1.17052 0.92718
C20 C 1.54627 1.08126 0.91535
C21 C 1.67345 1.13517 1.07011
C22 C 1.74512 1.27956 1.23549
C23 C 1.69151 1.37241 1.25142
C24 C 1.77083 1.52760 1.42947
O25 O 1.75031 1.62897 1.46711
O26 O 1.88246 1.55671 1.56762
H27 H 0.57230 0.92186 0.46407
H28 H 1.00973 1.30803 1.01114
H29 H 0.95688 1.11144 1.04808
H30 H 0.90570 1.37827 0.84084
H31 H 0.71719 1.22463 0.62472
H32 H 0.91942 1.31860 0.60932
H33 H 0.81993 1.10719 0.49782
H34 H 1.19109 1.54302 0.92715
H35 H 1.44704 1.61488 1.12951
H36 H 1.21225 1.08596 0.81093
H37 H 0.96173 1.02042 0.61013
H38 H 1.57357 1.51834 1.22579
H39 H 1.39369 1.12908 0.80278
H40 H 1.49019 0.96857 0.78338
H41 H 1.71780 1.06496 1.06114
H42 H 1.84656 1.31871 1.35424
H43 H 1.92342 1.65813 1.67257
