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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/20/00/46/20004689.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_20004689
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           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90.0
_cell_angle_beta                 91.549
_cell_angle_gamma                90.0
_cell_formula_units_Z            8
_cell_length_a                   22.613
_cell_length_b                   11.476
_cell_length_c                   15.905
_cell_volume                     4125.947
_cod_data_source_file            XXIII-1_Hofmann.cif
_cod_data_source_block           21_E-930.155_____d_____1.24
_cod_original_cell_volume        4125.9473
_cod_original_sg_symbol_H-M      'C 2/c'
_tcod_database_code              20004689
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y,1/2-z
3 -x,-y,-z
4 x,-y,1/2+z
5 1/2+x,1/2+y,z
6 1/2-x,1/2+y,1/2-z
7 1/2-x,1/2-y,-z
8 1/2+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 0.87005 0.48943 1.03171
C2 C 0.86822 0.47912 1.11989
C3 C 0.81699 0.51103 1.16061
C4 C 0.76733 0.55374 1.11758
C5 C 0.76975 0.56336 1.03027
C6 C 0.82013 0.53173 0.98802
Cl7 Cl 0.93365 0.45039 0.97635
Cl8 Cl 0.92971 0.42700 1.17928
C9 C 0.71250 0.58950 1.16375
C10 C 0.71304 0.72250 1.18397
C11 C 0.76561 0.75465 1.24023
C12 C 0.81680 0.80154 1.20736
C13 C 0.86584 0.82921 1.25836
C14 C 0.86488 0.81255 1.34604
C15 C 0.81334 0.76397 1.37916
C16 C 0.76499 0.73642 1.32670
N17 N 0.91601 0.84111 1.39516
C18 C 0.92616 0.85724 1.48276
C19 C 0.87958 0.88870 1.53478
C20 C 0.88897 0.90410 1.62126
C21 C 0.94524 0.88887 1.65726
C22 C 0.99188 0.86038 1.60627
C23 C 0.98378 0.84499 1.51894
C24 C 1.03435 0.81597 1.46525
O25 O 1.03669 0.81255 1.38989
O26 O 1.08473 0.79018 1.50909
H27 H 0.81535 0.50416 1.22948
H28 H 0.73096 0.59699 0.99474
H29 H 0.82021 0.54078 0.91921
H30 H 0.70867 0.53952 1.22255
H31 H 0.67254 0.56760 1.12566
H32 H 0.67163 0.74710 1.21453
H33 H 0.71329 0.77252 1.12483
H34 H 0.81881 0.81578 1.13908
H35 H 0.90566 0.86591 1.22986
H36 H 0.81139 0.74288 1.44654
H37 H 0.72531 0.69805 1.35416
H38 H 0.95317 0.83896 1.36219
H39 H 0.83519 0.90622 1.50747
H40 H 0.85181 0.92879 1.66082
H41 H 0.95272 0.90077 1.72535
H42 H 1.03575 0.85070 1.63722
H43 H 1.11319 0.77284 1.46793
