#------------------------------------------------------------------------------
#$Date: 2023-12-18 11:30:15 +0200 (Mon, 18 Dec 2023) $
#$Revision: 1992 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/47/20004719.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_20004719
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           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.221
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   7.477
_cell_length_b                   14.409
_cell_length_c                   19.059
_cell_volume                     2053.327
_cod_data_source_file            XXIII-1_Hofmann.cif
_cod_data_source_block           51_E-920.852_____d_____1.25
_cod_original_cell_volume        2053.3271
_cod_original_sg_symbol_H-M      'P 21/c'
_tcod_database_code              20004719
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,1/2+y,1/2-z
3 -x,-y,-z
4 x,1/2-y,1/2+z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C 0.98827 0.96834 1.32944
C2 C 0.80698 0.97564 1.34865
C3 C 0.67537 0.96819 1.29712
C4 C 0.71591 0.95379 1.22693
C5 C 0.89596 0.94637 1.20872
C6 C 1.02983 0.95367 1.25895
Cl7 Cl 1.16131 0.97752 1.39226
Cl8 Cl 0.74451 0.99433 1.43670
C9 C 0.56972 0.94685 1.17193
C10 C 0.51036 1.04479 1.14597
C11 C 0.66373 1.09599 1.11167
C12 C 0.76432 1.16121 1.14842
C13 C 0.90733 1.20762 1.11763
C14 C 0.95336 1.19127 1.04713
C15 C 0.85296 1.12450 1.01022
C16 C 0.71113 1.07861 1.04237
N17 N 1.10058 1.23973 1.01828
C18 C 1.15864 1.25462 0.94843
C19 C 1.03702 1.24946 0.89226
C20 C 1.09272 1.26352 0.82318
C21 C 1.27114 1.28350 0.80904
C22 C 1.39180 1.29088 0.86420
C23 C 1.33927 1.27757 0.93431
C24 C 1.46984 1.28683 0.99268
O25 O 1.44520 1.28629 1.05496
O26 O 1.64079 1.29760 0.97127
H27 H 0.53358 0.97407 1.31153
H28 H 0.93171 0.93577 1.15333
H29 H 1.16994 0.94799 1.24218
H30 H 0.45366 0.90936 1.19352
H31 H 0.61463 0.90506 1.12687
H32 H 0.45663 1.08487 1.19041
H33 H 0.39828 1.03790 1.10850
H34 H 0.73107 1.17569 1.20354
H35 H 0.98391 1.25877 1.14858
H36 H 0.88938 1.10513 0.95627
H37 H 0.63509 1.02650 1.01240
H38 H 1.18864 1.26083 1.05473
H39 H 0.89372 1.23777 0.90215
H40 H 0.99505 1.25917 0.77996
H41 H 1.31537 1.29449 0.75468
H42 H 1.53098 1.30801 0.85066
H43 H 1.71004 1.30251 1.01310
