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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/20/00/47/20004703.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_20004703
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                87.17
_cell_angle_beta                 135.425
_cell_angle_gamma                86.271
_cell_formula_units_Z            2
_cell_length_a                   9.764
_cell_length_b                   9.565001
_cell_length_c                   15.936
_cell_volume                     1032.567
_cod_data_source_file            XXIII-1_Hofmann.cif
_cod_data_source_block           35_E-924.014_____d_____1.24
_cod_original_cell_volume        1032.5669
_tcod_database_code              20004703
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 2.69234 0.86122 1.46807
C2 C 2.78947 0.72312 1.50002
C3 C 2.68925 0.62592 1.41844
C4 C 2.49568 0.65986 1.30592
C5 C 2.40161 0.79715 1.27534
C6 C 2.49779 0.89604 1.35491
Cl7 Cl 2.81111 0.98907 1.56765
Cl8 Cl 3.03517 0.67156 1.64153
C9 C 2.38985 0.55135 1.21950
C10 C 2.29873 0.45694 1.24735
C11 C 2.14624 0.54429 1.23269
C12 C 2.19309 0.58881 1.33149
C13 C 2.05465 0.67099 1.31869
C14 C 1.85950 0.70998 1.20440
C15 C 1.81277 0.66637 1.10431
C16 C 1.95436 0.58488 1.11948
N17 N 1.72435 0.79438 1.19585
C18 C 1.51583 0.82684 1.10377
C19 C 1.39962 0.73574 1.01700
C20 C 1.19411 0.76689 0.92548
C21 C 1.10093 0.88951 0.91944
C22 C 1.21386 0.97874 1.00623
C23 C 1.42098 0.94964 1.09978
C24 C 1.53915 1.04550 1.19262
O25 O 1.71296 1.03048 1.28352
O26 O 1.43198 1.16677 1.16962
H27 H 2.76352 0.51780 1.44266
H28 H 2.24754 0.82635 1.18707
H29 H 2.41757 1.00269 1.32737
H30 H 2.49303 0.48440 1.22503
H31 H 2.27294 0.60345 1.12532
H32 H 2.41696 0.39907 1.33939
H33 H 2.23079 0.37476 1.18694
H34 H 2.34428 0.55953 1.42201
H35 H 2.09768 0.70428 1.39928
H36 H 1.66575 0.70053 1.01222
H37 H 1.91416 0.55252 1.03967
H38 H 1.79054 0.85149 1.26424
H39 H 1.46888 0.63501 1.02267
H40 H 1.10596 0.69392 0.85845
H41 H 0.93916 0.91436 0.84738
H42 H 1.13384 1.07351 0.99886
H43 H 1.52379 1.21815 1.23480
