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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/20/00/55/20005565.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_20005565
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                102.5286
_cell_angle_beta                 84.0294
_cell_angle_gamma                72.3308
_cell_formula_units_Z            2
_cell_length_a                   10.1991
_cell_length_b                   7.5449
_cell_length_c                   13.0867
_cell_volume                     920.930
_cod_data_source_file            XXIII-1Adjiman_Pantelides.cif
_cod_data_source_block           1
_cod_original_sg_symbol_H-M      ' P-1 '
_tcod_database_code              20005565
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 0.726124 0.032429 0.528114
C2 C 0.750307 -0.012964 0.416345
C3 C 0.789553 0.155674 0.581965
C4 C 0.834132 0.061858 0.361320
C5 C 0.873418 0.229948 0.525206
C6 C 0.896327 0.187374 0.414685
C7 C 0.576383 -0.019577 0.678221
C8 C 0.512370 -0.151220 0.705258
C9 C 0.558766 0.148729 0.758101
C10 C 0.444001 -0.116387 0.809953
C11 C 0.489152 0.179561 0.860172
C12 C 0.432508 0.046252 0.887915
C13 C 0.520162 -0.326531 0.626241
C14 C 0.989200 0.263571 0.352809
C15 C 0.909583 0.408214 0.296596
C16 C 0.998694 0.478073 0.226517
C17 C 0.933395 0.606545 0.170196
C18 C 1.144180 0.418585 0.214430
C19 C 1.010156 0.674710 0.103947
C20 C 1.221875 0.486050 0.148179
C21 C 1.155856 0.614067 0.092581
N1 N 0.640867 -0.052824 0.575105
O1 O 0.564417 -0.367430 0.530587
O2 O 0.469375 -0.446265 0.667360
Cl1 Cl 0.922303 0.834694 0.036236
Cl2 Cl 1.256473 0.695202 0.010471
H1 H 0.702241 -0.109450 0.373123
H2 H 0.781540 0.185741 0.667618
H3 H 0.852452 0.021506 0.274538
H4 H 0.923381 0.323188 0.569086
H5 H 0.629098 -0.168697 0.525126
H6 H 0.594803 0.260249 0.738377
H7 H 0.398591 -0.221102 0.828410
H8 H 0.477435 0.312152 0.919115
H9 H 0.378766 0.070938 0.968464
H10 H 0.478067 -0.552567 0.607236
H11 H 1.047436 0.330147 0.406206
H12 H 1.068016 0.141932 0.292880
H13 H 0.845486 0.343696 0.248133
H14 H 0.833441 0.532618 0.356572
H15 H 0.819946 0.655487 0.177808
H16 H 1.199044 0.318714 0.256884
H17 H 1.335220 0.439624 0.138889
