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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/20/00/46/20004691.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_20004691
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                 96.032
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   10.831
_cell_length_b                   7.295
_cell_length_c                   25.741
_cell_volume                     2022.591
_cod_data_source_file            XXIII-1_Hofmann.cif
_cod_data_source_block           23_E-929.141_____d_____1.27
_cod_original_cell_volume        2022.5908
_cod_original_sg_symbol_H-M      'P 21/c'
_tcod_database_code              20004691
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 0.82110 0.79471 0.21739
C2 C 0.83979 0.60509 0.21126
C3 C 0.77063 0.48172 0.23759
C4 C 0.68327 0.53852 0.26997
C5 C 0.66544 0.72669 0.27552
C6 C 0.73318 0.85264 0.24982
Cl7 Cl 0.90617 0.95796 0.18523
Cl8 Cl 0.94945 0.52192 0.17097
C9 C 0.61024 0.40095 0.29851
C10 C 0.68444 0.33835 0.35068
C11 C 0.71091 0.49821 0.38770
C12 C 0.82461 0.58862 0.39182
C13 C 0.84913 0.73753 0.42517
C14 C 0.75963 0.80014 0.45693
C15 C 0.64411 0.71008 0.45230
C16 C 0.62165 0.56205 0.41840
N17 N 0.78859 0.95280 0.48998
C18 C 0.73379 1.02526 0.53325
C19 C 0.66270 0.91288 0.56290
C20 C 0.60770 0.98283 0.60546
C21 C 0.62338 1.16647 0.61931
C22 C 0.69573 1.27791 0.59107
C23 C 0.75277 1.21094 0.54821
C24 C 0.83104 1.33170 0.51885
O25 O 0.89491 1.29386 0.48493
O26 O 0.82880 1.50988 0.53320
H27 H 0.78479 0.33353 0.23319
H28 H 0.59750 0.77529 0.30134
H29 H 0.71666 0.99959 0.25560
H30 H 0.58695 0.28078 0.27336
H31 H 0.52034 0.45911 0.30666
H32 H 0.77140 0.27143 0.34229
H33 H 0.63175 0.23203 0.36941
H34 H 0.89654 0.54233 0.36762
H35 H 0.94042 0.80564 0.42727
H36 H 0.56835 0.75972 0.47396
H37 H 0.53038 0.49436 0.41539
H38 H 0.85417 1.03375 0.47746
H39 H 0.65324 0.76537 0.55424
H40 H 0.55240 0.89221 0.62816
H41 H 0.58005 1.22193 0.65276
H42 H 0.70695 1.42156 0.60383
H43 H 0.88177 1.57171 0.51171
