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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/20/00/46/20004695.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_20004695
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                 47.970005
_cell_angle_gamma                90.0
_cell_formula_units_Z            8
_cell_length_a                   33.053
_cell_length_b                   6.615
_cell_length_c                   25.202002
_cell_volume                     4093.025
_cod_data_source_file            XXIII-1_Hofmann.cif
_cod_data_source_block           27_E-927.075_____d_____1.25
_cod_original_cell_volume        4093.0247
_cod_original_sg_symbol_H-M      'C 2/c'
_tcod_database_code              20004695
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 0.72755 0.78744 0.90263
C2 C 0.73866 0.96833 0.92036
C3 C 0.77203 1.11288 0.86757
C4 C 0.79537 1.08519 0.79742
C5 C 0.78395 0.90549 0.78065
C6 C 0.75062 0.75924 0.83227
Cl7 Cl 0.68557 0.59822 0.96709
Cl8 Cl 0.71122 1.01378 1.00804
C9 C 0.83232 1.24376 0.74078
C10 C 0.89335 1.19919 0.69974
C11 C 0.90389 1.20230 0.74968
C12 C 0.91154 1.38329 0.77009
C13 C 0.92019 1.38826 0.81709
C14 C 0.92233 1.20835 0.84502
C15 C 0.91395 1.02556 0.82503
C16 C 0.90528 1.02470 0.77801
N17 N 0.93063 1.22121 0.89325
C18 C 0.94521 1.07615 0.91936
C19 C 0.97409 0.90120 0.87973
C20 C 0.98841 0.75656 0.90508
C21 C 0.97433 0.78483 0.97043
C22 C 0.94689 0.95919 1.00933
C23 C 0.93221 1.10789 0.98493
C24 C 0.90342 1.29451 1.02687
O25 O 0.89298 1.44398 1.01091
O26 O 0.88707 1.29259 1.09247
H27 H 0.78127 1.25378 0.88080
H28 H 0.80195 0.88003 0.72542
H29 H 0.74271 0.61972 0.81679
H30 H 0.82159 1.39579 0.76477
H31 H 0.82621 1.24958 0.70281
H32 H 0.91948 1.31168 0.65688
H33 H 0.90491 1.05213 0.67239
H34 H 0.91038 1.52619 0.74878
H35 H 0.92614 1.53471 0.83197
H36 H 0.91196 0.88138 0.84849
H37 H 0.89839 0.87967 0.76374
H38 H 0.91867 1.35394 0.91901
H39 H 0.98775 0.87910 0.82651
H40 H 1.01102 0.62053 0.87314
H41 H 0.98547 0.67098 0.99057
H42 H 0.93719 0.97645 1.06026
H43 H 0.86918 1.41844 1.11366
