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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/20/00/55/20005551.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_20005551
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                116.5929
_cell_angle_beta                 112.0853
_cell_angle_gamma                97.5721
_cell_formula_units_Z            2
_cell_length_a                   12.4105
_cell_length_b                   7.7534
_cell_length_c                   12.5212
_cell_volume                     930.553
_cod_data_source_file            XXIII-1Adjiman_Pantelides.cif
_cod_data_source_block           1
_cod_original_sg_symbol_H-M      ' P-1 '
_tcod_database_code              20005551
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 0.000833 0.048798 0.704127
C2 C -0.127515 -0.059532 0.614054
C3 C 0.056884 0.024614 0.814151
C4 C -0.196780 -0.188135 0.632631
C5 C -0.014001 -0.105345 0.830867
C6 C -0.141386 -0.216079 0.740456
C7 C 0.187487 0.266361 0.726109
C8 C 0.228598 0.424596 0.706164
C9 C 0.277980 0.198294 0.786426
C10 C 0.356019 0.514511 0.754110
C11 C 0.402584 0.289082 0.831307
C12 C 0.443577 0.450560 0.817587
C13 C 0.140129 0.497035 0.637257
C14 C -0.214762 -0.357597 0.760604
C15 C -0.181628 -0.552108 0.731448
C16 C -0.229884 -0.667228 0.783443
C17 C -0.334072 -0.849356 0.695774
C18 C -0.169097 -0.592610 0.923227
C19 C -0.378085 -0.953761 0.745681
C20 C -0.212122 -0.695239 0.974026
C21 C -0.317154 -0.876492 0.885548
N1 N 0.062630 0.174383 0.676780
O1 O 0.026414 0.423296 0.581635
O2 O 0.194828 0.657137 0.635700
Cl1 Cl -0.508853 -1.180420 0.630581
Cl2 Cl -0.368883 -1.001854 0.952154
H1 H -0.172486 -0.042144 0.528128
H2 H 0.154221 0.114921 0.891174
H3 H -0.296502 -0.269958 0.561115
H4 H 0.031502 -0.118947 0.918640
H5 H 0.007767 0.222701 0.620884
H6 H 0.248784 0.066598 0.792599
H7 H 0.384557 0.636712 0.739148
H8 H 0.469063 0.230520 0.876394
H9 H 0.541740 0.522002 0.853723
H10 H 0.126818 0.686727 0.585750
H11 H -0.196673 -0.274312 0.867149
H12 H -0.315369 -0.403147 0.695977
H13 H -0.216315 -0.653413 0.620994
H14 H -0.079464 -0.504741 0.781055
H15 H -0.382907 -0.912919 0.586158
H16 H -0.086419 -0.451470 0.993347
H17 H -0.164829 -0.637180 1.082725
