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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/20/00/46/20004669.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_20004669
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                62.513
_cell_angle_beta                 47.863
_cell_angle_gamma                48.293
_cell_formula_units_Z            2
_cell_length_a                   18.794
_cell_length_b                   13.706
_cell_length_c                   6.901
_cell_volume                     983.734
_cod_data_source_file            XXIII-1_Hofmann.cif
_cod_data_source_block           1_E-972.491_____d_____1.30
_cod_original_cell_volume        983.73425
_tcod_database_code              20004669
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 0.92243 0.84757 0.78600
C2 C 0.92415 0.88107 0.94704
C3 C 0.83183 0.91370 1.20487
C4 C 0.73693 0.91550 1.31027
C5 C 0.73644 0.88198 1.14867
C6 C 0.82749 0.84851 0.89127
Cl7 Cl 1.03680 0.80521 0.45748
Cl8 Cl 1.04092 0.88273 0.82698
C9 C 0.63689 0.95341 1.59058
C10 C 0.54284 1.10185 1.60819
C11 C 0.58824 1.18561 1.50617
C12 C 0.62450 1.23867 1.25295
C13 C 0.66853 1.31364 1.15550
C14 C 0.67593 1.34065 1.31315
C15 C 0.64038 1.28582 1.56832
C16 C 0.59724 1.21051 1.66065
N17 N 0.72219 1.41646 1.20451
C18 C 0.72122 1.48203 1.31683
C19 C 0.63502 1.52188 1.57700
C20 C 0.63359 1.58581 1.69029
C21 C 0.71813 1.61164 1.54485
C22 C 0.80228 1.57543 1.28587
C23 C 0.80545 1.51162 1.16632
C24 C 0.89530 1.47509 0.88810
O25 O 0.90351 1.43412 0.74900
O26 O 0.97917 1.49155 0.77944
H27 H 0.83208 0.94099 1.33126
H28 H 0.66218 0.88269 1.22766
H29 H 0.82363 0.82286 0.77053
H30 H 0.66505 0.92996 1.71266
H31 H 0.60044 0.89476 1.67591
H32 H 0.46915 1.12578 1.81266
H33 H 0.50990 1.12368 1.49883
H34 H 0.61952 1.21948 1.12533
H35 H 0.69669 1.35367 0.95338
H36 H 0.65032 1.29749 1.69492
H37 H 0.57049 1.16831 1.86060
H38 H 0.77442 1.41281 1.00911
H39 H 0.56439 1.50776 1.69301
H40 H 0.56519 1.61619 1.89452
H41 H 0.71728 1.66178 1.63375
H42 H 0.86654 1.59932 1.17723
H43 H 1.03084 1.46437 0.60398
