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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/20/00/46/20004678.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_20004678
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                91.75
_cell_angle_beta                 95.82399
_cell_angle_gamma                62.862
_cell_formula_units_Z            2
_cell_length_a                   7.362
_cell_length_b                   13.701
_cell_length_c                   11.325
_cell_volume                     1011.152
_cod_data_source_file            XXIII-1_Hofmann.cif
_cod_data_source_block           10_E-937.487_____d_____1.27
_cod_original_cell_volume        1011.1518
_tcod_database_code              20004678
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 1.66420 0.43322 0.15920
C2 C 1.86120 0.42272 0.14795
C3 C 1.93525 0.48215 0.22218
C4 C 1.82174 0.55203 0.30756
C5 C 1.62725 0.56130 0.31798
C6 C 1.54952 0.50321 0.24508
Cl7 Cl 1.56141 0.36041 0.06747
Cl8 Cl 2.01464 0.33595 0.04128
C9 C 1.90574 0.61644 0.38632
C10 C 1.86684 0.72506 0.32387
C11 C 1.63963 0.79971 0.29669
C12 C 1.53933 0.80358 0.18469
C13 C 1.32980 0.87074 0.15937
C14 C 1.21183 0.93929 0.24649
C15 C 1.31281 0.93439 0.36016
C16 C 1.52243 0.86599 0.38342
N17 N 0.99905 1.00560 0.21673
C18 C 0.84865 1.09720 0.27159
C19 C 0.90576 1.16350 0.34765
C20 C 0.75918 1.25364 0.40271
C21 C 0.55242 1.27947 0.38218
C22 C 0.49356 1.21610 0.30512
C23 C 0.63771 1.12523 0.24795
C24 C 0.57158 1.05920 0.16473
O25 O 0.67017 0.98646 0.10094
O26 O 0.36987 1.08668 0.16164
H27 H 2.08848 0.47478 0.21386
H28 H 1.53344 0.61692 0.38428
H29 H 1.39501 0.51356 0.25587
H30 H 2.07163 0.56607 0.41032
H31 H 1.83641 0.63538 0.47119
H32 H 1.94532 0.70585 0.24214
H33 H 1.93788 0.76772 0.38075
H34 H 1.62769 0.75121 0.11467
H35 H 1.25593 0.87137 0.06947
H36 H 1.22604 0.98146 0.43342
H37 H 1.59759 0.86345 0.47317
H38 H 0.94085 0.97603 0.14923
H39 H 1.06711 1.14786 0.36143
H40 H 0.80743 1.30450 0.46196
H41 H 0.43674 1.35031 0.42553
H42 H 0.32824 1.24040 0.29030
H43 H 0.34768 1.03889 0.10590
