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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/20/00/55/20005549.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_20005549
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                67.846
_cell_angle_beta                 81.0082
_cell_angle_gamma                105.6118
_cell_formula_units_Z            2
_cell_length_a                   11.4918
_cell_length_b                   7.8146
_cell_length_c                   12.3574
_cell_volume                     947.659
_cod_data_source_file            XXIII-1Adjiman_Pantelides.cif
_cod_data_source_block           1
_cod_original_sg_symbol_H-M      ' P-1 '
_tcod_database_code              20005549
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 0.752489 0.043597 0.650083
C2 C 0.700990 -0.026812 0.775346
C3 C 0.872537 0.042558 0.607803
C4 C 0.767024 -0.096995 0.856552
C5 C 0.936418 -0.030883 0.689989
C6 C 0.885573 -0.102047 0.815778
C7 C 0.675016 0.110803 0.465925
C8 C 0.620307 0.229326 0.387095
C9 C 0.714788 -0.022653 0.432853
C10 C 0.610596 0.213257 0.279224
C11 C 0.703545 -0.034920 0.326169
C12 C 0.652227 0.084060 0.247384
C13 C 0.571852 0.365226 0.418205
C14 C 0.964397 -0.170888 0.897595
C15 C 0.896487 -0.284119 1.033385
C16 C 0.978646 -0.338963 1.114530
C17 C 1.100667 -0.328457 1.070285
C18 C 0.930526 -0.406261 1.240263
C19 C 1.172607 -0.383972 1.148917
C20 C 1.001203 -0.461861 1.319091
C21 C 1.123096 -0.451311 1.273941
N1 N 0.684963 0.123721 0.571907
O1 O 0.567544 0.385098 0.512124
O2 O 0.530301 0.475735 0.331124
Cl1 Cl 1.324254 -0.367340 1.087358
Cl2 Cl 1.209680 -0.522007 1.374947
H1 H 0.607694 -0.026553 0.808943
H2 H 0.916414 0.102825 0.510299
H3 H 0.723430 -0.150391 0.953514
H4 H 1.029873 -0.030386 0.655551
H5 H 0.639058 0.206352 0.593448
H6 H 0.752365 -0.119664 0.494038
H7 H 0.568600 0.305598 0.220713
H8 H 0.734559 -0.140879 0.304253
H9 H 0.644036 0.073830 0.163486
H10 H 0.500989 0.557233 0.363094
H11 H 1.006757 -0.262138 0.867743
H12 H 1.045165 -0.041440 0.882177
H13 H 0.849861 -0.196364 1.062463
H14 H 0.819110 -0.418969 1.050698
H15 H 1.143175 -0.276946 0.973467
H16 H 0.835445 -0.414866 1.276874
H17 H 0.963211 -0.513786 1.416666
