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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/20/00/55/20005535.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_20005535
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                75.8839
_cell_angle_beta                 101.8747
_cell_angle_gamma                79.9322
_cell_formula_units_Z            2
_cell_length_a                   12.2291
_cell_length_b                   7.1982
_cell_length_c                   11.5794
_cell_volume                     939.793
_cod_data_source_file            XXIII-1Adjiman_Pantelides.cif
_cod_data_source_block           1
_cod_original_sg_symbol_H-M      ' P-1 '
_tcod_database_code              20005535
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 0.439768 0.842809 0.698820
C2 C 0.470381 0.762375 0.608268
C3 C 0.523562 0.900958 0.774783
C4 C 0.581683 0.739046 0.595024
C5 C 0.634912 0.874496 0.761299
C6 C 0.666329 0.793425 0.671658
C7 C 0.281164 0.863577 0.804955
C8 C 0.160550 0.926349 0.789052
C9 C 0.351656 0.787041 0.926509
C10 C 0.117064 0.917724 0.892840
C11 C 0.305868 0.779586 1.026582
C12 C 0.188034 0.846790 1.011091
C13 C 0.080891 0.998165 0.665741
C14 C 0.789347 0.756622 0.665039
C15 C 0.856677 0.550501 0.747461
C16 C 0.984338 0.505445 0.762057
C17 C 1.030288 0.551357 0.660881
C18 C 1.060635 0.411565 0.877868
C19 C 1.148337 0.505754 0.674469
C20 C 1.178583 0.365384 0.892525
C21 C 1.223379 0.412305 0.790978
N1 N 0.325001 0.869403 0.704532
O1 O 0.105935 1.000252 0.568561
O2 O -0.029490 1.060639 0.665807
Cl1 Cl 1.199577 0.566974 0.544262
Cl2 Cl 1.371423 0.353645 0.812114
H1 H 0.405531 0.717389 0.548591
H2 H 0.500673 0.972338 0.841900
H3 H 0.603692 0.675891 0.523892
H4 H 0.699191 0.920731 0.821135
H5 H 0.263964 0.903095 0.623353
H6 H 0.443027 0.728375 0.941285
H7 H 0.024833 0.967894 0.877825
H8 H 0.363206 0.718173 1.118966
H9 H 0.152694 0.841267 1.090216
H10 H -0.072449 1.100303 0.580020
H11 H 0.793325 0.773811 0.569186
H12 H 0.829546 0.867121 0.696140
H13 H 0.841299 0.532972 0.839377
H14 H 0.819073 0.440374 0.712357
H15 H 0.974343 0.623416 0.568619
H16 H 1.027003 0.374141 0.958382
H17 H 1.237490 0.292806 0.983009
