#------------------------------------------------------------------------------
#$Date: 2023-12-18 11:30:15 +0200 (Mon, 18 Dec 2023) $
#$Revision: 1992 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/46/20004679.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_20004679
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                124.11799
_cell_angle_beta                 126.90002
_cell_angle_gamma                66.779
_cell_formula_units_Z            2
_cell_length_a                   7.735
_cell_length_b                   12.619
_cell_length_c                   15.847
_cell_volume                     1020.179
_cod_data_source_file            XXIII-1_Hofmann.cif
_cod_data_source_block           11_E-936.182_____d_____1.26
_cod_original_cell_volume        1020.1788
_tcod_database_code              20004679
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 1.10111 0.18147 0.76499
C2 C 0.91279 0.14421 0.73302
C3 C 0.84504 0.20264 0.81481
C4 C 0.95663 0.29692 0.92763
C5 C 1.14235 0.33317 0.95791
C6 C 1.21374 0.27643 0.87825
Cl7 Cl 1.19577 0.11070 0.66545
Cl8 Cl 0.76248 0.02471 0.59151
C9 C 0.88001 0.35790 1.01509
C10 C 0.96470 0.27482 1.07964
C11 C 1.21026 0.26234 1.14958
C12 C 1.33107 0.15450 1.10502
C13 C 1.55704 0.14303 1.16794
C14 C 1.67209 0.24008 1.28090
C15 C 1.54994 0.34982 1.32536
C16 C 1.32393 0.35927 1.26033
N17 N 1.90184 0.22443 1.34114
C18 C 2.06195 0.28664 1.46030
C19 C 2.01210 0.34804 1.55037
C20 C 2.16807 0.41023 1.66805
C21 C 2.37736 0.41156 1.69787
C22 C 2.43003 0.34875 1.60995
C23 C 2.27659 0.28476 1.49079
C24 C 2.33666 0.21682 1.39813
O25 O 2.23370 0.14845 1.29510
O26 O 2.53791 0.23595 1.43774
H27 H 0.69872 0.17397 0.79085
H28 H 1.23483 0.40690 1.04716
H29 H 1.36168 0.30737 0.90613
H30 H 0.70113 0.37071 0.96967
H31 H 0.93363 0.45541 1.08029
H32 H 0.90162 0.17949 1.01500
H33 H 0.89828 0.31818 1.13860
H34 H 1.24561 0.07687 1.01713
H35 H 1.64693 0.05604 1.12948
H36 H 1.63153 0.43174 1.41024
H37 H 1.23226 0.44630 1.29696
H38 H 1.96247 0.16530 1.28686
H39 H 1.85068 0.34372 1.52982
H40 H 2.12540 0.45769 1.73720
H41 H 2.50039 0.46059 1.79044
H42 H 2.59817 0.35082 1.63772
H43 H 2.55598 0.18809 1.37069
