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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/20/00/47/20004760.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_20004760
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                 92.569
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   7.358
_cell_length_b                   14.054
_cell_length_c                   19.739
_cell_volume                     2039.145
_cod_data_source_file            XXIII-1_Hofmann.cif
_cod_data_source_block           92_E-914.608_____d_____1.26
_cod_original_cell_volume        2039.1454
_cod_original_sg_symbol_H-M      'P 21/c'
_tcod_database_code              20004760
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 0.82898 1.02790 0.68553
C2 C 0.83766 1.12785 0.69049
C3 C 0.81106 1.18250 0.63211
C4 C 0.77729 1.14219 0.56856
C5 C 0.76886 1.04315 0.56442
C6 C 0.79408 0.98695 0.62181
Cl7 Cl 0.86141 0.95462 0.75763
Cl8 Cl 0.88225 1.18453 0.76924
C9 C 0.75165 1.20348 0.50573
C10 C 0.93425 1.21654 0.46961
C11 C 1.07542 1.26569 0.51551
C12 C 1.20845 1.21423 0.55194
C13 C 1.33663 1.25858 0.59535
C14 C 1.33813 1.35822 0.60295
C15 C 1.20237 1.41016 0.56665
C16 C 1.07501 1.36401 0.52384
N17 N 1.47025 1.39994 0.64812
C18 C 1.53255 1.49470 0.65755
C19 C 1.51588 1.56102 0.60444
C20 C 1.57570 1.65475 0.61327
C21 C 1.65420 1.68376 0.67535
C22 C 1.67520 1.61836 0.72773
C23 C 1.61718 1.52340 0.72015
C24 C 1.64285 1.45416 0.77648
O25 O 1.62049 1.36945 0.77647
O26 O 1.70038 1.49400 0.83601
H27 H 0.81907 1.26051 0.63544
H28 H 0.74228 1.00950 0.51462
H29 H 0.78652 0.90919 0.61631
H30 H 0.69632 1.27376 0.51861
H31 H 0.64906 1.17118 0.47034
H32 H 0.91048 1.25816 0.42265
H33 H 0.98392 1.14666 0.45313
H34 H 1.21095 1.13626 0.54692
H35 H 1.43960 1.21525 0.62350
H36 H 1.19066 1.48758 0.57363
H37 H 0.96979 1.40626 0.49626
H38 H 1.51635 1.35495 0.68438
H39 H 1.46154 1.53897 0.55395
H40 H 1.56131 1.70552 0.57093
H41 H 1.70114 1.75755 0.68246
H42 H 1.74013 1.64406 0.77565
H43 H 1.71038 1.44283 0.86751
