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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/20/00/47/20004700.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_20004700
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                105.30799
_cell_angle_beta                 95.556
_cell_angle_gamma                104.812004
_cell_formula_units_Z            2
_cell_length_a                   6.792
_cell_length_b                   13.025
_cell_length_c                   12.4470005
_cell_volume                     1010.707
_cod_data_source_file            XXIII-1_Hofmann.cif
_cod_data_source_block           32_E-925.943_____d_____1.27
_cod_original_cell_volume        1010.70703
_tcod_database_code              20004700
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 0.94313 0.52595 0.29147
C2 C 0.75919 0.53270 0.33255
C3 C 0.67462 0.61631 0.31966
C4 C 0.76566 0.69449 0.26824
C5 C 0.94761 0.68674 0.22784
C6 C 1.03484 0.60398 0.23912
Cl7 Cl 1.05810 0.42189 0.30514
Cl8 Cl 0.63535 0.43739 0.40021
C9 C 0.67174 0.78566 0.25696
C10 C 0.76950 0.89435 0.35745
C11 C 0.73180 0.87495 0.46939
C12 C 0.88209 0.85549 0.53908
C13 C 0.84743 0.83533 0.64111
C14 C 0.65860 0.83604 0.67866
C15 C 0.50582 0.85454 0.60759
C16 C 0.54396 0.87388 0.50558
N17 N 0.63008 0.81417 0.78256
C18 C 0.48334 0.82977 0.85426
C19 C 0.37973 0.90999 0.85266
C20 C 0.23387 0.92561 0.92239
C21 C 0.18970 0.86159 0.99548
C22 C 0.29443 0.78385 0.99971
C23 C 0.44290 0.76680 0.93095
C24 C 0.55525 0.68424 0.93767
O25 O 0.70044 0.66792 0.89531
O26 O 0.48058 0.61896 1.00161
H27 H 0.53203 0.62273 0.35229
H28 H 1.02274 0.74775 0.18676
H29 H 1.17840 0.60089 0.20622
H30 H 0.50283 0.75837 0.25278
H31 H 0.69387 0.80311 0.17622
H32 H 0.70450 0.96063 0.34489
H33 H 0.93646 0.92525 0.35747
H34 H 1.03139 0.85467 0.51209
H35 H 0.97029 0.81993 0.69382
H36 H 0.35129 0.84970 0.62959
H37 H 0.42153 0.88765 0.45135
H38 H 0.71972 0.76979 0.80393
H39 H 0.41809 0.96504 0.79928
H40 H 0.15455 0.98897 0.91975
H41 H 0.07469 0.87363 1.05033
H42 H 0.25662 0.73612 1.05979
H43 H 0.56413 0.57006 0.99852
