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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/20/00/47/20004765.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_20004765
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                 56.602
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   22.646
_cell_length_b                   14.234
_cell_length_c                   7.593
_cell_volume                     2043.380
_cod_data_source_file            XXIII-1_Hofmann.cif
_cod_data_source_block           97_E-914.173_____d_____1.26
_cod_original_cell_volume        2043.3802
_cod_original_sg_symbol_H-M      'P 21/c'
_tcod_database_code              20004765
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 0.85342 1.09902 0.77885
C2 C 0.91397 1.10250 0.57138
C3 C 0.92598 1.03052 0.43126
C4 C 0.88026 0.95482 0.48817
C5 C 0.82065 0.95214 0.69431
C6 C 0.80732 1.02295 0.83708
Cl7 Cl 0.83511 1.18824 0.96363
Cl8 Cl 0.97449 1.19654 0.48662
C9 C 0.89442 0.87797 0.33149
C10 C 0.86619 0.90553 0.19194
C11 C 0.78681 0.91975 0.32457
C12 C 0.75727 1.00902 0.38526
C13 C 0.68435 1.02269 0.50962
C14 C 0.63757 0.94576 0.58099
C15 C 0.66742 0.85565 0.51521
C16 C 0.74057 0.84389 0.39017
N17 N 0.56384 0.96318 0.70727
C18 C 0.50455 0.90487 0.83842
C19 C 0.51214 0.82162 0.92332
C20 C 0.45421 0.76332 1.05175
C21 C 0.38746 0.78752 1.09861
C22 C 0.37896 0.87066 1.01971
C23 C 0.43627 0.93096 0.89096
C24 C 0.42597 1.02018 0.81027
O25 O 0.46680 1.08349 0.71804
O26 O 0.36047 1.03017 0.84874
H27 H 0.97296 1.03274 0.26887
H28 H 0.78325 0.89329 0.74278
H29 H 0.75949 1.01829 0.99749
H30 H 0.86995 0.81132 0.41357
H31 H 0.95166 0.86352 0.23034
H32 H 0.88009 0.85047 0.07291
H33 H 0.89337 0.96950 0.10140
H34 H 0.79255 1.07039 0.33485
H35 H 0.66302 1.09456 0.55584
H36 H 0.63331 0.79356 0.55532
H37 H 0.76257 0.77265 0.34119
H38 H 0.55097 1.02762 0.68581
H39 H 0.56368 0.80275 0.89634
H40 H 0.46139 0.69839 1.11652
H41 H 0.34178 0.74168 1.19943
H42 H 0.32509 0.88761 1.06308
H43 H 0.36085 1.08922 0.78942
