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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/20/00/55/20005508.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_20005508
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                58.9099
_cell_angle_beta                 121.7463
_cell_angle_gamma                73.0911
_cell_formula_units_Z            2
_cell_length_a                   11.3205
_cell_length_b                   11.679
_cell_length_c                   15.2371
_cell_volume                     931.619
_cod_data_source_file            XXIII-1Adjiman_Pantelides.cif
_cod_data_source_block           1
_cod_original_sg_symbol_H-M      ' P-1 '
_tcod_database_code              20005508
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 0.311831 0.277096 0.981725
C2 C 0.195211 0.325040 0.991878
C3 C 0.283603 0.225275 0.913915
C4 C 0.053481 0.322550 0.934108
C5 C 0.138143 0.226615 0.853633
C6 C 0.020199 0.275365 0.862260
C7 C 0.498347 0.345029 0.976264
C8 C 0.681285 0.295871 1.076351
C9 C 0.352535 0.477494 0.797022
C10 C 0.712533 0.376410 0.995959
C11 C 0.387606 0.554924 0.721849
C12 C 0.568805 0.504452 0.820684
C13 C 0.836937 0.162529 1.262080
C14 C -0.138369 0.277951 0.800024
C15 C -0.139066 0.191528 0.752341
C16 C -0.290534 0.185450 0.697631
C17 C -0.421682 0.250942 0.691975
C18 C -0.302217 0.112275 0.647717
C19 C -0.559944 0.242947 0.639034
C20 C -0.438867 0.103701 0.595006
C21 C -0.569228 0.169223 0.590209
N1 N 0.464123 0.268432 1.051684
O1 O 0.817228 0.100254 1.340890
O2 O 1.015660 0.107754 1.347174
Cl1 Cl -0.718974 0.326992 0.635455
Cl2 Cl -0.739552 0.157089 0.523225
H1 H 0.217472 0.364320 1.045678
H2 H 0.378575 0.180974 0.910738
H3 H -0.035570 0.359540 0.943582
H4 H 0.120366 0.185465 0.801561
H5 H 0.561157 0.199342 1.171178
H6 H 0.208684 0.521517 0.716810
H7 H 0.853969 0.335692 1.075736
H8 H 0.270307 0.658263 0.582440
H9 H 0.595393 0.565698 0.760610
H10 H 1.102641 0.022593 1.466310
H11 H -0.102836 0.188626 0.906848
H12 H -0.304971 0.439989 0.682381
H13 H -0.181736 0.284531 0.641323
H14 H 0.028222 0.031454 0.868074
H15 H -0.419856 0.309934 0.728635
H16 H -0.201289 0.060767 0.650717
H17 H -0.447077 0.046543 0.556563
