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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/20/00/47/20004701.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_20004701
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                83.093
_cell_angle_beta                 85.939
_cell_angle_gamma                143.125
_cell_formula_units_Z            2
_cell_length_a                   10.12
_cell_length_b                   12.045
_cell_length_c                   14.563
_cell_volume                     1015.081
_cod_data_source_file            XXIII-1_Hofmann.cif
_cod_data_source_block           33_E-925.447_____d_____1.26
_cod_original_cell_volume        1015.0806
_tcod_database_code              20004701
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 1.75289 1.55629 0.45011
C2 C 1.93343 1.75691 0.43645
C3 C 2.08969 1.84393 0.49034
C4 C 2.07457 1.74004 0.55765
C5 C 1.89542 1.54165 0.57015
C6 C 1.73711 1.45115 0.51756
Cl7 Cl 1.54887 1.43741 0.38428
Cl8 Cl 1.96388 1.89890 0.35259
C9 C 2.24604 1.83852 0.61589
C10 C 2.17724 1.85563 0.70645
C11 C 1.94753 1.65795 0.77364
C12 C 1.74638 1.57748 0.77251
C13 C 1.53388 1.39454 0.83302
C14 C 1.51566 1.28516 0.89937
C15 C 1.71877 1.36560 0.89969
C16 C 1.92913 1.54851 0.83801
N17 N 1.29565 1.09936 0.95896
C18 C 1.22150 0.97233 1.04392
C19 C 1.36452 1.04443 1.10417
C20 C 1.29394 0.92068 1.18781
C21 C 1.07826 0.72242 1.21300
C22 C 0.93332 0.64994 1.15525
C23 C 0.99939 0.77128 1.07091
C24 C 0.84095 0.69137 1.01066
O25 O 0.86065 0.77461 0.94245
O26 O 0.64676 0.49570 1.03818
H27 H 2.23072 2.00023 0.48043
H28 H 1.87845 1.45570 0.62369
H29 H 1.59786 1.29431 0.53021
H30 H 2.41865 1.98379 0.57062
H31 H 2.26113 1.75896 0.63847
H32 H 2.17398 1.94390 0.68362
H33 H 2.31030 1.93582 0.74497
H34 H 1.75537 1.65988 0.72166
H35 H 1.37833 1.33574 0.82986
H36 H 1.71301 1.28202 0.94616
H37 H 2.08533 1.60786 0.83949
H38 H 1.16865 1.03986 0.93081
H39 H 1.53190 1.20145 1.08826
H40 H 1.40886 0.98039 1.23398
H41 H 1.02239 0.62465 1.27875
H42 H 0.76326 0.49264 1.17862
H43 H 0.56147 0.46345 0.99432
