#------------------------------------------------------------------------------
#$Date: 2023-12-18 11:30:15 +0200 (Mon, 18 Dec 2023) $
#$Revision: 1992 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/46/20004690.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_20004690
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                 140.082
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   14.824
_cell_length_b                   11.956
_cell_length_c                   17.404
_cell_volume                     1979.366
_cod_data_source_file            XXIII-1_Hofmann.cif
_cod_data_source_block           22_E-929.690_____d_____1.30
_cod_original_cell_volume        1979.3658
_cod_original_sg_symbol_H-M      'P 21/c'
_tcod_database_code              20004690
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 0.80957 0.93208 0.35411
C2 C 0.71617 1.02255 0.30246
C3 C 0.60777 1.01401 0.28500
C4 C 0.58887 0.91979 0.31816
C5 C 0.68199 0.83079 0.36902
C6 C 0.79021 0.83661 0.38647
Cl7 Cl 0.94920 0.93771 0.37872
Cl8 Cl 0.73532 1.14643 0.26088
C9 C 0.47242 0.91435 0.30137
C10 C 0.52482 0.95528 0.41580
C11 C 0.57455 1.07543 0.44439
C12 C 0.48049 1.16423 0.38835
C13 C 0.52464 1.27497 0.41101
C14 C 0.66687 1.30087 0.49032
C15 C 0.76254 1.21124 0.54979
C16 C 0.71596 1.10129 0.52660
N17 N 0.70708 1.41437 0.50918
C18 C 0.82798 1.46623 0.55648
C19 C 0.91020 1.41000 0.55544
C20 C 1.02996 1.45979 0.60219
C21 C 1.06930 1.56706 0.65037
C22 C 0.98718 1.62446 0.64946
C23 C 0.86558 1.57664 0.60230
C24 C 0.77795 1.63988 0.60055
O25 O 0.66484 1.61706 0.55317
O26 O 0.83606 1.73745 0.66167
H27 H 0.53506 1.08456 0.24561
H28 H 0.66914 0.75515 0.39594
H29 H 0.86135 0.76466 0.42695
H30 H 0.43231 0.82807 0.27979
H31 H 0.38161 0.96522 0.22388
H32 H 0.60960 0.89995 0.49164
H33 H 0.43967 0.94725 0.40283
H34 H 0.36824 1.14627 0.32401
H35 H 0.44684 1.34311 0.36404
H36 H 0.87603 1.22714 0.61806
H37 H 0.79289 1.03272 0.57351
H38 H 0.64213 1.46740 0.49375
H39 H 0.87834 1.32697 0.51336
H40 H 1.09270 1.41417 0.60030
H41 H 1.16366 1.60637 0.68737
H42 H 1.02118 1.70962 0.68699
H43 H 0.77057 1.76918 0.65397
