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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/20/00/47/20004704.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_20004704
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                131.45198
_cell_angle_beta                 147.656
_cell_angle_gamma                46.059998
_cell_formula_units_Z            2
_cell_length_a                   13.988
_cell_length_b                   15.564
_cell_length_c                   12.304
_cell_volume                     1011.787
_cod_data_source_file            XXIII-1_Hofmann.cif
_cod_data_source_block           36_E-923.876_____d_____1.27
_cod_original_cell_volume        1011.78735
_tcod_database_code              20004704
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 0.53136 0.32627 1.43147
C2 C 0.33355 0.35266 1.27002
C3 C 0.24793 0.28876 1.06873
C4 C 0.35049 0.19935 1.02023
C5 C 0.54632 0.17389 1.18178
C6 C 0.63529 0.23626 1.38367
Cl7 Cl 0.64814 0.40437 1.68967
Cl8 Cl 0.19314 0.46537 1.31885
C9 C 0.25302 0.13215 0.79929
C10 C 0.17239 0.20511 0.67735
C11 C 0.32916 0.22282 0.77422
C12 C 0.37074 0.33036 0.90838
C13 C 0.51653 0.34678 1.00067
C14 C 0.62562 0.25505 0.95787
C15 C 0.58504 0.14574 0.82412
C16 C 0.43909 0.13133 0.73471
N17 N 0.77314 0.27568 1.05650
C18 C 0.87998 0.21705 1.01837
C19 C 0.80696 0.15066 0.82047
C20 C 0.91120 0.09198 0.78119
C21 C 1.09021 0.09917 0.93908
C22 C 1.16212 0.16677 1.13405
C23 C 1.05986 0.22735 1.17774
C24 C 1.13817 0.30041 1.38661
O25 O 1.06418 0.36609 1.44484
O26 O 1.31964 0.29025 1.52965
H27 H 0.09364 0.30894 0.94161
H28 H 0.63064 0.10414 1.14711
H29 H 0.78972 0.21377 1.50588
H30 H 0.13734 0.11538 0.71979
H31 H 0.35173 0.04127 0.79625
H32 H 0.06621 0.29347 0.67099
H33 H 0.09458 0.15699 0.51467
H34 H 0.28742 0.40385 0.94418
H35 H 0.54516 0.43336 1.10636
H36 H 0.67270 0.06847 0.79446
H37 H 0.41064 0.04479 0.63114
H38 H 0.82182 0.33720 1.18942
H39 H 0.66245 0.14784 0.69053
H40 H 0.85113 0.04048 0.62485
H41 H 1.17267 0.05292 0.90861
H42 H 1.30310 0.17128 1.25344
H43 H 1.35248 0.34059 1.65495
