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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/20/00/55/20005530.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_20005530
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                94.7736
_cell_angle_beta                 105.327
_cell_angle_gamma                70.1544
_cell_formula_units_Z            2
_cell_length_a                   8.3698
_cell_length_b                   8.9948
_cell_length_c                   13.6864
_cell_volume                     934.688
_cod_data_source_file            XXIII-1Adjiman_Pantelides.cif
_cod_data_source_block           1
_cod_original_sg_symbol_H-M      ' P-1 '
_tcod_database_code              20005530
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 0.270368 0.672282 0.189075
C2 C 0.103965 0.787939 0.162894
C3 C 0.304107 0.565744 0.266935
C4 C -0.022978 0.797046 0.212743
C5 C 0.174771 0.576235 0.315775
C6 C 0.009488 0.691752 0.290653
C7 C 0.547219 0.567595 0.127117
C8 C 0.658446 0.614214 0.082017
C9 C 0.600920 0.407537 0.155214
C10 C 0.819333 0.504125 0.073397
C11 C 0.760287 0.302209 0.145468
C12 C 0.873172 0.349724 0.106157
C13 C 0.605315 0.774143 0.041008
C14 C -0.131043 0.699081 0.341900
C15 C -0.093812 0.741427 0.454059
C16 C -0.247944 0.772893 0.499544
C17 C -0.238752 0.831181 0.597797
C18 C -0.400999 0.742739 0.446854
C19 C -0.377241 0.859976 0.642386
C20 C -0.540261 0.771155 0.490881
C21 C -0.529891 0.830038 0.588594
N1 N 0.388953 0.674944 0.134564
O1 O 0.472290 0.883585 0.045696
O2 O 0.716863 0.794034 -0.007758
Cl1 Cl -0.356379 0.933244 0.764987
Cl2 Cl -0.706912 0.864695 0.641020
H1 H 0.075027 0.870631 0.101790
H2 H 0.433069 0.478616 0.293027
H3 H -0.151106 0.888174 0.190399
H4 H 0.204564 0.491506 0.375976
H5 H 0.363504 0.781453 0.102451
H6 H 0.512876 0.364543 0.181125
H7 H 0.901636 0.543534 0.039441
H8 H 0.796162 0.179642 0.167987
H9 H 0.998717 0.266567 0.099330
H10 H 0.666692 0.902932 -0.030974
H11 H -0.254643 0.786003 0.301448
H12 H -0.153814 0.584565 0.333416
H13 H 0.018445 0.645935 0.497175
H14 H -0.050256 0.845432 0.464608
H15 H -0.121218 0.855671 0.641189
H16 H -0.413904 0.696265 0.370425
H17 H -0.659254 0.747783 0.449568
