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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/20/00/47/20004729.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_20004729
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                 64.771
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   13.293
_cell_length_b                   5.629
_cell_length_c                   29.272
_cell_volume                     1981.384
_cod_data_source_file            XXIII-1_Hofmann.cif
_cod_data_source_block           61_E-919.038_____d_____1.29
_cod_original_cell_volume        1981.3844
_cod_original_sg_symbol_H-M      'P 21/c'
_tcod_database_code              20004729
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 0.25543 0.52264 0.79151
C2 C 0.32003 0.35144 0.80202
C3 C 0.28597 0.27168 0.85137
C4 C 0.19053 0.35587 0.89108
C5 C 0.12730 0.52515 0.88011
C6 C 0.15902 0.60707 0.83124
Cl7 Cl 0.29406 0.63092 0.72974
Cl8 Cl 0.44319 0.23773 0.75379
C9 C 0.15644 0.26841 0.94457
C10 C 0.20127 0.43526 0.97425
C11 C 0.32711 0.44466 0.94957
C12 C 0.38396 0.63007 0.91754
C13 C 0.49967 0.63791 0.89385
C14 C 0.56377 0.45894 0.90234
C15 C 0.50626 0.27014 0.93432
C16 C 0.39040 0.26579 0.95733
N17 N 0.68119 0.47375 0.87706
C18 C 0.76796 0.35697 0.88418
C19 C 0.74931 0.26206 0.93148
C20 C 0.83396 0.14528 0.93886
C21 C 0.93909 0.12233 0.89909
C22 C 0.95927 0.22004 0.85249
C23 C 0.87579 0.33974 0.84405
C24 C 0.89931 0.44572 0.79412
O25 O 0.84262 0.57439 0.78204
O26 O 0.99999 0.38657 0.75749
H27 H 0.33638 0.13953 0.85997
H28 H 0.05129 0.59465 0.91094
H29 H 0.10690 0.74067 0.82424
H30 H 0.18669 0.08606 0.94458
H31 H 0.06502 0.25696 0.96445
H32 H 0.17163 0.37307 1.01359
H33 H 0.16567 0.61427 0.97683
H34 H 0.33610 0.77278 0.91026
H35 H 0.54165 0.78759 0.86860
H36 H 0.55205 0.11871 0.94001
H37 H 0.34747 0.11558 0.98200
H38 H 0.70763 0.56938 0.84517
H39 H 0.66840 0.28657 0.96414
H40 H 0.81748 0.07229 0.97626
H41 H 1.00582 0.03014 0.90479
H42 H 1.04398 0.20045 0.82230
H43 H 1.00441 0.46376 0.72777
