#------------------------------------------------------------------------------
#$Date: 2023-12-18 11:30:15 +0200 (Mon, 18 Dec 2023) $
#$Revision: 1992 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/46/20004694.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_20004694
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                 122.47399
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   16.483
_cell_length_b                   6.727
_cell_length_c                   21.434
_cell_volume                     2005.006
_cod_data_source_file            XXIII-1_Hofmann.cif
_cod_data_source_block           26_E-927.177_____d_____1.28
_cod_original_cell_volume        2005.0055
_cod_original_sg_symbol_H-M      'P 21/c'
_tcod_database_code              20004694
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 0.42248 1.26347 1.53233
C2 C 0.39313 1.46353 1.52450
C3 C 0.30054 1.51549 1.46777
C4 C 0.23540 1.37689 1.41812
C5 C 0.26534 1.17924 1.42672
C6 C 0.35721 1.12337 1.48265
Cl7 Cl 0.53899 1.18833 1.60292
Cl8 Cl 0.47181 1.64868 1.58515
C9 C 0.13539 1.43829 1.35650
C10 C 0.13522 1.51574 1.28786
C11 C 0.16704 1.35537 1.25593
C12 C 0.26121 1.34605 1.27310
C13 C 0.29151 1.19735 1.24490
C14 C 0.22676 1.05206 1.19641
C15 C 0.13180 1.06011 1.17975
C16 C 0.10344 1.20980 1.20906
N17 N 0.26109 0.90310 1.16954
C18 C 0.21411 0.76510 1.11048
C19 C 0.12072 0.80284 1.05003
C20 C 0.07347 0.66761 0.99168
C21 C 0.11903 0.49242 0.99255
C22 C 0.21210 0.45552 1.05114
C23 C 0.26161 0.58954 1.11044
C24 C 0.36157 0.54860 1.17219
O25 O 0.41678 0.65333 1.22292
O26 O 0.39366 0.36564 1.16965
H27 H 0.27705 1.67125 1.46105
H28 H 0.21533 1.06676 1.38767
H29 H 0.37794 0.96619 1.48707
H30 H 0.10747 1.55462 1.37640
H31 H 0.08471 1.31304 1.33993
H32 H 0.18199 1.64751 1.30353
H33 H 0.06257 1.56810 1.24527
H34 H 0.31336 1.45802 1.31065
H35 H 0.36683 1.19499 1.25991
H36 H 0.07960 0.94391 1.14555
H37 H 0.02883 1.21237 1.19533
H38 H 0.33207 0.88009 1.20271
H39 H 0.08458 0.94411 1.04632
H40 H 0.00029 0.70031 0.94485
H41 H 0.08194 0.38559 0.94672
H42 H 0.24579 0.31642 1.04904
H43 H 0.45757 0.35820 1.21172
