#------------------------------------------------------------------------------
#$Date: 2023-12-18 11:30:15 +0200 (Mon, 18 Dec 2023) $
#$Revision: 1992 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/47/20004732.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_20004732
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                128.204
_cell_angle_beta                 103.176
_cell_angle_gamma                67.920006
_cell_formula_units_Z            2
_cell_length_a                   11.415
_cell_length_b                   16.023
_cell_length_c                   7.515
_cell_volume                     1000.876
_cod_data_source_file            XXIII-1_Hofmann.cif
_cod_data_source_block           64_E-918.579_____d_____1.28
_cod_original_cell_volume        1000.87604
_tcod_database_code              20004732
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 0.97552 0.81970 0.22530
C2 C 0.96934 0.72158 0.17829
C3 C 0.86198 0.72412 0.24186
C4 C 0.75990 0.82030 0.35083
C5 C 0.76716 0.91671 0.39554
C6 C 0.87302 0.91662 0.33443
Cl7 Cl 1.10916 0.82198 0.14977
Cl8 Cl 1.09536 0.59608 0.04120
C9 C 0.64482 0.82072 0.41986
C10 C 0.66477 0.83941 0.65300
C11 C 0.68508 0.95142 0.83958
C12 C 0.80582 0.96099 0.91306
C13 C 0.82553 1.06385 1.08216
C14 C 0.72277 1.16245 1.18865
C15 C 0.60074 1.15293 1.11242
C16 C 0.58361 1.04906 0.94196
N17 N 0.74762 1.26516 1.35871
C18 C 0.67066 1.37256 1.52714
C19 C 0.56044 1.38502 1.60532
C20 C 0.48349 1.49041 1.77034
C21 C 0.51578 1.58534 1.86115
C22 C 0.62594 1.57395 1.78909
C23 C 0.70557 1.46883 1.62406
C24 C 0.82379 1.45821 1.55107
O25 O 0.90730 1.37578 1.42976
O26 O 0.83749 1.55705 1.63633
H27 H 0.85641 0.64811 0.20657
H28 H 0.68794 0.99432 0.48357
H29 H 0.87501 0.99467 0.37431
H30 H 0.62409 0.74118 0.28936
H31 H 0.56010 0.88585 0.42840
H32 H 0.74547 0.77101 0.64104
H33 H 0.58216 0.83408 0.69405
H34 H 0.88796 0.88530 0.83354
H35 H 0.92277 1.06793 1.13551
H36 H 0.51747 1.22791 1.18056
H37 H 0.48719 1.04395 0.88496
H38 H 0.83376 1.26349 1.34421
H39 H 0.53553 1.31108 1.54371
H40 H 0.39755 1.49819 1.82916
H41 H 0.45528 1.66842 1.99090
H42 H 0.64862 1.65112 1.86767
H43 H 0.91575 1.53887 1.57723
