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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/20/00/55/20005512.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_20005512
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                90.2105
_cell_angle_beta                 123.705
_cell_angle_gamma                71.5239
_cell_formula_units_Z            2
_cell_length_a                   9.1834
_cell_length_b                   15.6589
_cell_length_c                   8.4826
_cell_volume                     939.268
_cod_data_source_file            XXIII-1Adjiman_Pantelides.cif
_cod_data_source_block           1
_cod_original_sg_symbol_H-M      ' P-1 '
_tcod_database_code              20005512
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 0.955579 0.312293 0.210511
C2 C 1.104130 0.343467 0.294747
C3 C 0.994895 0.220645 0.277049
C4 C 1.286708 0.285025 0.443699
C5 C 1.177148 0.163618 0.427904
C6 C 1.326306 0.194692 0.515515
C7 C 0.603780 0.376855 0.009097
C8 C 0.434437 0.421364 -0.179523
C9 C 0.589055 0.339156 0.147862
C10 C 0.261312 0.424864 -0.221842
C11 C 0.416655 0.343517 0.101166
C12 C 0.250556 0.385767 -0.084985
C13 C 0.437809 0.466500 -0.327763
C14 C 1.521786 0.129573 0.677922
C15 C 1.533910 0.094071 0.855607
C16 C 1.690420 0.001309 0.970940
C17 C 1.851124 -0.010722 1.155913
C18 C 1.675367 -0.076301 0.890599
C19 C 1.994217 -0.097501 1.258878
C20 C 1.816577 -0.162956 0.991801
C21 C 1.977377 -0.174193 1.176896
N1 N 0.774971 0.372825 0.055311
O1 O 0.577763 0.470008 -0.308721
O2 O 0.266649 0.505725 -0.498449
Cl1 Cl 2.191560 -0.107404 1.489119
Cl2 Cl 2.152083 -0.283696 1.300419
H1 H 1.074579 0.414497 0.242855
H2 H 0.882583 0.193979 0.207700
H3 H 1.400676 0.310726 0.507630
H4 H 1.204880 0.092262 0.476536
H5 H 0.766238 0.410278 -0.049545
H6 H 0.715966 0.307666 0.294461
H7 H 0.134263 0.459524 -0.366796
H8 H 0.410989 0.314055 0.212700
H9 H 0.115439 0.388822 -0.120683
H10 H 0.289000 0.532415 -0.582108
H11 H 1.564873 0.069849 0.623357
H12 H 1.624382 0.162338 0.722062
H13 H 1.549067 0.144898 0.947326
H14 H 1.399426 0.087821 0.805117
H15 H 1.867487 0.048031 1.223263
H16 H 1.549893 -0.068605 0.746331
H17 H 1.804311 -0.223268 0.929628
