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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/20/00/46/20004696.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_20004696
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                 69.745995
_cell_angle_gamma                90.0
_cell_formula_units_Z            8
_cell_length_a                   24.878
_cell_length_b                   6.698
_cell_length_c                   25.835001
_cell_volume                     4038.772
_cod_data_source_file            XXIII-1_Hofmann.cif
_cod_data_source_block           28_E-927.021_____d_____1.27
_cod_original_cell_volume        4038.7717
_cod_original_sg_symbol_H-M      'C 2/c'
_tcod_database_code              20004696
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 0.61795 1.99917 0.46302
C2 C 0.59554 1.80525 0.46433
C3 C 0.62240 1.67346 0.42154
C4 C 0.67056 1.72617 0.37705
C5 C 0.69232 1.91859 0.37632
C6 C 0.66657 2.05274 0.41852
Cl7 Cl 0.58590 2.17325 0.51599
Cl8 Cl 0.53406 1.72750 0.51906
C9 C 0.69838 1.58048 0.33063
C10 C 0.67519 1.60852 0.28220
C11 C 0.61128 1.57087 0.30097
C12 C 0.57217 1.72756 0.31490
C13 C 0.51328 1.69434 0.33328
C14 C 0.49110 1.49921 0.33743
C15 C 0.53065 1.34067 0.32390
C16 C 0.58937 1.37787 0.30592
N17 N 0.43089 1.47301 0.35676
C18 C 0.39532 1.30887 0.35559
C19 C 0.41514 1.15867 0.31557
C20 C 0.38061 0.99560 0.31423
C21 C 0.32547 0.98030 0.35277
C22 C 0.30492 1.12999 0.39173
C23 C 0.33862 1.29642 0.39384
C24 C 0.31565 1.45632 0.43538
O25 O 0.33571 1.61655 0.43917
O26 O 0.26450 1.41170 0.47413
H27 H 0.60492 1.52238 0.42202
H28 H 0.73046 1.96396 0.34149
H29 H 0.68505 2.20294 0.41633
H30 H 0.69109 1.42529 0.34566
H31 H 0.74528 1.60056 0.31538
H32 H 0.69773 1.50633 0.24809
H33 H 0.68554 1.76009 0.26504
H34 H 0.58823 1.88174 0.31196
H35 H 0.48365 1.82255 0.34408
H36 H 0.51566 1.18488 0.32939
H37 H 0.61938 1.25117 0.29582
H38 H 0.40971 1.58691 0.38019
H39 H 0.45763 1.17132 0.28315
H40 H 0.39703 0.87963 0.28249
H41 H 0.29824 0.85189 0.35185
H42 H 0.26082 1.11312 0.42094
H43 H 0.25484 1.52429 0.49804
