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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/20/00/46/20004676.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_20004676
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           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                108.252
_cell_angle_beta                 133.009
_cell_angle_gamma                81.515
_cell_formula_units_Z            2
_cell_length_a                   21.57
_cell_length_b                   9.167999
_cell_length_c                   7.41
_cell_volume                     1013.007
_cod_data_source_file            XXIII-1_Hofmann.cif
_cod_data_source_block           8_E-939.962_____d_____1.27
_cod_original_cell_volume        1013.00696
_tcod_database_code              20004676
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C 1.48638 1.32422 1.20791
C2 C 1.39942 1.30222 0.98044
C3 C 1.35399 1.16041 0.86998
C4 C 1.39087 1.03936 0.97759
C5 C 1.47706 1.06269 1.20258
C6 C 1.52408 1.20239 1.31556
Cl7 Cl 1.54749 1.50131 1.35756
Cl8 Cl 1.34723 1.45162 0.83555
C9 C 1.33906 0.88785 0.85713
C10 C 1.30121 0.88751 0.97646
C11 C 1.24285 1.01458 0.93183
C12 C 1.15811 0.99443 0.70115
C13 C 1.10473 1.11248 0.65487
C14 C 1.13553 1.25852 0.83972
C15 C 1.22044 1.27731 1.07607
C16 C 1.27224 1.15686 1.11875
N17 N 1.07970 1.37636 0.78333
C18 C 1.09442 1.53902 0.89146
C19 C 1.17273 1.61598 1.02357
C20 C 1.18832 1.77610 1.13214
C21 C 1.12566 1.86234 1.10943
C22 C 1.04737 1.78808 0.97436
C23 C 1.02973 1.62710 0.86171
C24 C 0.94522 1.54993 0.71486
O25 O 0.91663 1.41830 0.58521
O26 O 0.89389 1.64418 0.73192
H27 H 1.28592 1.14263 0.69357
H28 H 1.50778 0.96849 1.29145
H29 H 1.59181 1.21602 1.49294
H30 H 1.37903 0.79138 0.88402
H31 H 1.28701 0.86510 0.64638
H32 H 1.35343 0.90020 1.18437
H33 H 1.26608 0.77453 0.89171
H34 H 1.13287 0.88244 0.55112
H35 H 1.03813 1.09267 0.46873
H36 H 1.24623 1.38611 1.23310
H37 H 1.33866 1.17521 1.30444
H38 H 1.01819 1.33599 0.65473
H39 H 1.22216 1.55152 1.03520
H40 H 1.25014 1.83391 1.23460
H41 H 1.13784 1.98841 1.19504
H42 H 0.99932 1.86105 0.95824
H43 H 0.84259 1.58144 0.63139
