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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/20/00/47/20004733.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_20004733
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                96.345
_cell_angle_beta                 56.455006
_cell_angle_gamma                90.955
_cell_formula_units_Z            2
_cell_length_a                   12.845
_cell_length_b                   8.065
_cell_length_c                   11.379
_cell_volume                     975.057
_cod_data_source_file            XXIII-1_Hofmann.cif
_cod_data_source_block           65_E-918.556_____d_____1.32
_cod_original_cell_volume        975.05664
_tcod_database_code              20004733
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 0.40596 1.28438 1.33398
C2 C 0.50569 1.18840 1.21283
C3 C 0.62724 1.23869 1.15459
C4 C 0.65439 1.38145 1.21087
C5 C 0.55475 1.47518 1.33093
C6 C 0.43273 1.42761 1.39156
Cl7 Cl 0.24977 1.22730 1.41292
Cl8 Cl 0.47888 1.00649 1.13383
C9 C 0.78749 1.43453 1.14385
C10 C 0.81932 1.56227 1.03648
C11 C 0.80837 1.48680 0.91609
C12 C 0.70162 1.51663 0.91686
C13 C 0.68959 1.44511 0.80807
C14 C 0.78701 1.34162 0.69104
C15 C 0.89441 1.31004 0.69104
C16 C 0.90384 1.38239 0.80162
N17 N 0.76992 1.27070 0.58366
C18 C 0.85375 1.19195 0.44332
C19 C 0.98109 1.22571 0.36720
C20 C 1.06470 1.14806 0.22921
C21 C 1.02230 1.03573 0.16452
C22 C 0.89623 1.00422 0.23740
C23 C 0.80982 1.08134 0.37612
C24 C 0.67506 1.04768 0.45174
O25 O 0.58777 1.11526 0.56212
O26 O 0.64905 0.92222 0.38410
H27 H 0.70550 1.16527 1.05937
H28 H 0.57385 1.58888 1.37753
H29 H 0.35694 1.50506 1.48602
H30 H 0.85444 1.32530 1.08929
H31 H 0.80119 1.49012 1.22708
H32 H 0.91487 1.60389 0.99352
H33 H 0.75716 1.67570 1.09287
H34 H 0.62404 1.59730 1.00678
H35 H 0.60331 1.47143 0.81277
H36 H 0.97038 1.22257 0.60642
H37 H 0.98862 1.35507 0.79933
H38 H 0.67956 1.26098 0.61860
H39 H 1.01617 1.31937 0.41342
H40 H 1.16411 1.17640 0.17151
H41 H 1.08799 0.97425 0.05598
H42 H 0.86654 0.91626 0.18150
H43 H 0.56098 0.91289 0.44312
