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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/20/00/47/20004744.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_20004744
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                 114.105
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   11.64
_cell_length_b                   16.275
_cell_length_c                   11.726
_cell_volume                     2027.677
_cod_data_source_file            XXIII-1_Hofmann.cif
_cod_data_source_block           76_E-916.541_____d_____1.27
_cod_original_sg_symbol_H-M      'P 21/c'
_tcod_database_code              20004744
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 1.18618 0.53891 0.97681
C2 C 1.22014 0.57220 0.88397
C3 C 1.23650 0.65672 0.88028
C4 C 1.22048 0.71001 0.96509
C5 C 1.18731 0.67614 1.05678
C6 C 1.17020 0.59218 1.06252
Cl7 Cl 1.16361 0.43233 0.98613
Cl8 Cl 1.24174 0.50862 0.77245
C9 C 1.23780 0.80183 0.95797
C10 C 1.11550 0.84332 0.86268
C11 C 1.00714 0.83231 0.90122
C12 C 0.91806 0.77064 0.84985
C13 C 0.81916 0.75925 0.88609
C14 C 0.80441 0.81128 0.97514
C15 C 0.89538 0.87302 1.02819
C16 C 0.99388 0.88282 0.99084
N17 N 0.70281 0.79693 1.00957
C18 C 0.64624 0.84523 1.07328
C19 C 0.65597 0.93125 1.07499
C20 C 0.60121 0.97949 1.13794
C21 C 0.53506 0.94256 1.19986
C22 C 0.52232 0.85776 1.19647
C23 C 0.57589 0.80768 1.13324
C24 C 0.56000 0.71715 1.12941
O25 O 0.58887 0.66657 1.07117
O26 O 0.50433 0.68895 1.20287
H27 H 1.26261 0.68332 0.80799
H28 H 1.17295 0.71715 1.12445
H29 H 1.14329 0.56823 1.13582
H30 H 1.31656 0.81421 0.93106
H31 H 1.26511 0.83047 1.05057
H32 H 1.09189 0.81773 0.76876
H33 H 1.13252 0.90936 0.85499
H34 H 0.92688 0.72921 0.77969
H35 H 0.75053 0.70958 0.84322
H36 H 0.89257 0.91243 1.10329
H37 H 1.06399 0.93143 1.03406
H38 H 0.67212 0.73870 0.99525
H39 H 0.70301 0.96230 1.02228
H40 H 0.60999 1.04682 1.13801
H41 H 0.49199 0.98040 1.24963
H42 H 0.46784 0.83128 1.24531
H43 H 0.49997 0.63090 1.19227
