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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/20/00/47/20004752.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_20004752
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                66.23
_cell_angle_beta                 78.998
_cell_angle_gamma                88.649
_cell_formula_units_Z            2
_cell_length_a                   7.048
_cell_length_b                   8.8220005
_cell_length_c                   18.817
_cell_volume                     1049.209
_cod_data_source_file            XXIII-1_Hofmann.cif
_cod_data_source_block           84_E-915.207_____d_____1.22
_cod_original_cell_volume        1049.2092
_tcod_database_code              20004752
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 0.79085 1.39672 0.64893
C2 C 0.97742 1.38042 0.66691
C3 C 1.11726 1.31032 0.62851
C4 C 1.07973 1.25423 0.57313
C5 C 0.89445 1.27130 0.55583
C6 C 0.75251 1.34135 0.59296
Cl7 Cl 0.60718 1.48459 0.69552
Cl8 Cl 1.03607 1.44672 0.73731
C9 C 1.23410 1.17604 0.53320
C10 C 1.22013 0.98330 0.57820
C11 C 1.24848 0.93144 0.66243
C12 C 1.09160 0.88565 0.72575
C13 C 1.11587 0.84080 0.80325
C14 C 1.30179 0.84233 0.82022
C15 C 1.46073 0.88450 0.75644
C16 C 1.43257 0.92826 0.67946
N17 N 1.31932 0.79620 0.89990
C18 C 1.47177 0.81839 0.93492
C19 C 1.61644 0.94626 0.89174
C20 C 1.76796 0.96890 0.92542
C21 C 1.77700 0.86447 1.00313
C22 C 1.63256 0.74010 1.04701
C23 C 1.47771 0.71504 1.01476
C24 C 1.32319 0.58274 1.06295
O25 O 1.17299 0.55499 1.04784
O26 O 1.36004 0.48012 1.13422
H27 H 1.26274 1.29590 0.64266
H28 H 0.86111 1.22774 0.51215
H29 H 0.60835 1.35234 0.57768
H30 H 1.37975 1.22507 0.52952
H31 H 1.21992 1.21045 0.47130
H32 H 1.32961 0.92902 0.54652
H33 H 1.07905 0.93346 0.57737
H34 H 0.94431 0.88632 0.71412
H35 H 0.98772 0.80686 0.85175
H36 H 1.60967 0.87787 0.76695
H37 H 1.55928 0.96116 0.63060
H38 H 1.20700 0.72302 0.93908
H39 H 1.60836 1.03514 0.83137
H40 H 1.87969 1.06999 0.89049
H41 H 1.89627 0.88191 1.02976
H42 H 1.64410 0.66191 1.10854
H43 H 1.25171 0.40196 1.15877
