#------------------------------------------------------------------------------
#$Date: 2023-12-18 11:30:15 +0200 (Mon, 18 Dec 2023) $
#$Revision: 1992 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/47/20004735.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_20004735
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           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.934
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   14.462
_cell_length_b                   7.424
_cell_length_c                   19.119
_cell_volume                     2052.456
_cod_data_source_file            XXIII-1_Hofmann.cif
_cod_data_source_block           67_E-918.098_____d_____1.25
_cod_original_cell_volume        2052.4556
_cod_original_sg_symbol_H-M      'P 21/c'
_tcod_database_code              20004735
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,1/2+y,1/2-z
3 -x,-y,-z
4 x,1/2-y,1/2+z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C 1.47005 0.65195 0.68853
C2 C 1.37361 0.66070 0.67729
C3 C 1.33890 0.68142 0.60946
C4 C 1.39594 0.69521 0.55198
C5 C 1.49128 0.68612 0.56388
C6 C 1.52777 0.66475 0.63089
Cl7 Cl 1.51841 0.62570 0.77324
Cl8 Cl 1.29648 0.64652 0.74763
C9 C 1.35620 0.72050 0.47885
C10 C 1.35134 0.92391 0.45868
C11 C 1.28930 1.02709 0.50758
C12 C 1.32564 1.12542 0.56353
C13 C 1.26908 1.21779 0.60963
C14 C 1.17228 1.21763 0.60032
C15 C 1.13549 1.11660 0.54416
C16 C 1.19358 1.02449 0.49901
N17 N 1.11765 1.31236 0.64892
C18 C 1.02401 1.36909 0.64778
C19 C 0.97656 1.39588 0.58398
C20 C 0.88411 1.45064 0.58220
C21 C 0.83753 1.48050 0.64429
C22 C 0.88424 1.45847 0.70764
C23 C 0.97747 1.40445 0.71098
C24 C 1.02664 1.38377 0.77921
O25 O 1.10741 1.35876 0.79140
O26 O 0.97082 1.39585 0.83508
H27 H 1.26376 0.68984 0.60028
H28 H 1.53794 0.69674 0.51918
H29 H 1.60329 0.65840 0.63799
H30 H 1.28663 0.66048 0.47432
H31 H 1.39862 0.64719 0.44078
H32 H 1.32568 0.93820 0.40431
H33 H 1.42164 0.98122 0.45916
H34 H 1.40106 1.12837 0.57205
H35 H 1.30053 1.29379 0.65350
H36 H 1.06017 1.10328 0.53677
H37 H 1.16301 0.94585 0.45567
H38 H 1.14923 1.32747 0.69563
H39 H 1.01283 1.38078 0.53411
H40 H 0.84829 1.47084 0.53160
H41 H 0.76470 1.52335 0.64303
H42 H 0.84508 1.48584 0.75540
H43 H 1.01020 1.37957 0.87493
