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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/20/00/55/20005562.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_20005562
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                89.736
_cell_angle_beta                 115.7933
_cell_angle_gamma                99.3902
_cell_formula_units_Z            2
_cell_length_a                   9.3879
_cell_length_b                   10.5175
_cell_length_c                   10.6333
_cell_volume                     930.025
_cod_data_source_file            XXIII-1Adjiman_Pantelides.cif
_cod_data_source_block           1
_cod_original_sg_symbol_H-M      ' P-1 '
_tcod_database_code              20005562
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 0.373290 0.014703 0.151848
C2 C 0.397743 -0.113036 0.151502
C3 C 0.227850 0.036531 0.147398
C4 C 0.284991 -0.213546 0.156917
C5 C 0.115826 -0.064985 0.151331
C6 C 0.143770 -0.191867 0.159585
C7 C 0.641237 0.144289 0.191651
C8 C 0.720776 0.262859 0.167867
C9 C 0.738259 0.058997 0.275750
C10 C 0.888819 0.286676 0.220706
C11 C 0.903572 0.086101 0.326978
C12 C 0.981006 0.199443 0.298462
C13 C 0.630051 0.361153 0.089844
C14 C 0.028754 -0.299759 0.176405
C15 C 0.047597 -0.304897 0.327835
C16 C 0.206519 -0.334875 0.432030
C17 C 0.213691 -0.451331 0.495422
C18 C 0.348973 -0.244291 0.475463
C19 C 0.358654 -0.479992 0.594670
C20 C 0.493828 -0.271888 0.574242
C21 C 0.500000 -0.390076 0.634112
N1 N 0.477012 0.121484 0.141721
O1 O 0.484243 0.354448 0.039854
O2 O 0.722411 0.466513 0.074734
Cl1 Cl 0.358490 -0.627953 0.668187
Cl2 Cl 0.683873 -0.421167 0.757704
H1 H 0.502194 -0.134712 0.142495
H2 H 0.204936 0.135049 0.142784
H3 H 0.307663 -0.312113 0.159464
H4 H 0.004617 -0.045204 0.149716
H5 H 0.425610 0.198199 0.096200
H6 H 0.682891 -0.027501 0.304671
H7 H 0.945870 0.377173 0.199676
H8 H 0.973811 0.017669 0.391915
H9 H 1.110924 0.219638 0.338255
H10 H 0.648265 0.522707 0.022189
H11 H -0.095537 -0.289158 0.107874
H12 H 0.045923 -0.392671 0.143475
H13 H 0.031519 -0.211339 0.360580
H14 H -0.049233 -0.378412 0.328951
H15 H 0.104903 -0.522991 0.466904
H16 H 0.346570 -0.150265 0.432245
H17 H 0.604184 -0.201387 0.607500
