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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/20/00/55/20005557.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_20005557
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                105.4084
_cell_angle_beta                 86.3241
_cell_angle_gamma                62.8486
_cell_formula_units_Z            2
_cell_length_a                   10.9963
_cell_length_b                   13.5992
_cell_length_c                   7.3684
_cell_volume                     922.882
_cod_data_source_file            XXIII-1Adjiman_Pantelides.cif
_cod_data_source_block           1
_cod_original_sg_symbol_H-M      ' P-1 '
_tcod_database_code              20005557
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 0.109810 0.244484 0.080815
C2 C 0.039709 0.318718 0.269416
C3 C 0.255007 0.172909 0.042298
C4 C 0.114336 0.322614 0.413817
C5 C 0.327814 0.175887 0.188552
C6 C 0.259494 0.252668 0.376125
C7 C -0.059618 0.320745 -0.123191
C8 C -0.117004 0.292533 -0.284280
C9 C -0.106413 0.440023 -0.025746
C10 C -0.219681 0.382874 -0.336192
C11 C -0.207505 0.526607 -0.081000
C12 C -0.266620 0.499298 -0.235764
C13 C -0.066989 0.170451 -0.400586
C14 C 0.335504 0.249877 0.538904
C15 C 0.466681 0.262714 0.513200
C16 C 0.556895 0.217179 0.648661
C17 C 0.560236 0.291678 0.816508
C18 C 0.635225 0.096328 0.610677
C19 C 0.640329 0.247381 0.943716
C20 C 0.715430 0.051358 0.736111
C21 C 0.718523 0.126683 0.903692
N1 N 0.039200 0.233388 -0.069002
O1 O 0.022491 0.083566 -0.373142
O2 O -0.130143 0.158227 -0.549107
Cl1 Cl 0.640240 0.345304 1.150792
Cl2 Cl 0.820357 0.067832 1.057973
H1 H -0.073823 0.371061 0.303438
H2 H 0.309822 0.114046 -0.104052
H3 H 0.058056 0.380443 0.560377
H4 H 0.440584 0.117212 0.155616
H5 H 0.075431 0.151437 -0.164321
H6 H -0.060451 0.463712 0.092815
H7 H -0.261575 0.358664 -0.459497
H8 H -0.240589 0.617716 -0.002207
H9 H -0.346581 0.568007 -0.277589
H10 H -0.088399 0.074457 -0.612246
H11 H 0.262653 0.316866 0.673462
H12 H 0.367483 0.165372 0.561694
H13 H 0.527378 0.213043 0.364193
H14 H 0.436790 0.354615 0.536337
H15 H 0.500070 0.386216 0.850722
H16 H 0.633544 0.036669 0.479888
H17 H 0.777108 -0.042567 0.706162
