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#$Date: 2023-12-18 14:27:55 +0200 (Mon, 18 Dec 2023) $
#$Revision: 2008 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/55/20005560.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_20005560
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_space_group_name_H-M   'P -1'
_cell_angle_alpha                57.6312
_cell_angle_beta                 100.1132
_cell_angle_gamma                99.9225
_cell_formula_units_Z            2
_cell_length_a                   11.4568
_cell_length_b                   11.8686
_cell_length_c                   8.3974
_cell_volume                     945.221
_cod_data_source_file            XXIII-1Adjiman_Pantelides.cif
_cod_data_source_block           1
_cod_original_sg_symbol_H-M      ' P-1 '
_tcod_database_code              20005560
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 0.322141 0.006183 0.309086
C2 C 0.396973 -0.033389 0.236369
C3 C 0.213229 -0.069670 0.365029
C4 C 0.364178 -0.145478 0.221257
C5 C 0.182183 -0.182650 0.350847
C6 C 0.256362 -0.223292 0.279570
C7 C 0.344005 0.153930 0.444013
C8 C 0.389241 0.281717 0.418134
C9 C 0.290796 0.060235 0.611811
C10 C 0.374452 0.311856 0.553349
C11 C 0.278469 0.093101 0.742462
C12 C 0.318655 0.219947 0.713870
C13 C 0.453037 0.381737 0.254018
C14 C 0.221148 -0.346310 0.266081
C15 C 0.234911 -0.323226 0.073177
C16 C 0.195743 -0.441386 0.048692
C17 C 0.133558 -0.557649 0.180003
C18 C 0.220963 -0.434086 -0.113758
C19 C 0.097260 -0.663841 0.150310
C20 C 0.185232 -0.539006 -0.144417
C21 C 0.122934 -0.655007 -0.012272
N1 N 0.358345 0.123851 0.312413
O1 O 0.473895 0.368658 0.127094
O2 O 0.488304 0.497888 0.248596
Cl1 Cl 0.019792 -0.806139 0.319919
Cl2 Cl 0.079508 -0.785299 -0.054134
H1 H 0.482055 0.024931 0.192702
H2 H 0.150617 -0.037677 0.412970
H3 H 0.425102 -0.173852 0.165382
H4 H 0.096533 -0.239855 0.394054
H5 H 0.410258 0.195405 0.210079
H6 H 0.261927 -0.040465 0.641092
H7 H 0.409070 0.410378 0.528974
H8 H 0.237256 0.017476 0.870518
H9 H 0.307882 0.245243 0.816712
H10 H 0.528311 0.554166 0.134413
H11 H 0.274576 -0.428027 0.375904
H12 H 0.128387 -0.382233 0.298759
H13 H 0.185411 -0.237989 -0.037082
H14 H 0.328249 -0.289941 0.042330
H15 H 0.111966 -0.569132 0.309134
H16 H 0.269712 -0.343980 -0.218091
H17 H 0.205114 -0.532859 -0.270823
