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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/20/00/55/20005510.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_20005510
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                65.2939
_cell_angle_beta                 99.3269
_cell_angle_gamma                126.4758
_cell_formula_units_Z            2
_cell_length_a                   9.7935
_cell_length_b                   10.423
_cell_length_c                   12.8834
_cell_volume                     953.946
_cod_data_source_file            XXIII-1Adjiman_Pantelides.cif
_cod_data_source_block           1
_cod_original_sg_symbol_H-M      ' P-1 '
_tcod_database_code              20005510
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 0.078395 0.844693 0.151030
C2 C 0.035739 0.933127 0.180036
C3 C 0.213900 0.838244 0.199319
C4 C 0.126589 1.013166 0.254575
C5 C 0.304713 0.920411 0.273119
C6 C 0.262594 1.008095 0.302672
C7 C 0.024539 0.736712 -0.002632
C8 C -0.102314 0.633692 -0.060258
C9 C 0.196789 0.819264 -0.037339
C10 C -0.053323 0.611325 -0.144273
C11 C 0.240613 0.796297 -0.121507
C12 C 0.116083 0.690650 -0.175354
C13 C -0.284056 0.547259 -0.031196
C14 C 0.367590 1.107754 0.375767
C15 C 0.507602 1.298093 0.298893
C16 C 0.610196 1.415009 0.361717
C17 C 0.601550 1.552193 0.340727
C18 C 0.714105 1.388759 0.442889
C19 C 0.693858 1.660961 0.398946
C20 C 0.806043 1.495956 0.501567
C21 C 0.796466 1.632715 0.480108
N1 N -0.022072 0.761073 0.078649
O1 O -0.343026 0.573171 0.028260
O2 O -0.389339 0.431550 -0.078114
Cl1 Cl 0.678392 1.830549 0.368310
Cl2 Cl 0.913473 1.764634 0.555183
H1 H -0.069502 0.938771 0.142677
H2 H 0.244604 0.763853 0.182320
H3 H 0.091763 1.081810 0.275878
H4 H 0.409841 0.913933 0.310138
H5 H -0.146848 0.716431 0.082516
H6 H 0.296711 0.906519 0.000289
H7 H -0.153054 0.530133 -0.185617
H8 H 0.375300 0.863696 -0.146453
H9 H 0.151603 0.672599 -0.241046
H10 H -0.503649 0.387471 -0.054503
H11 H 0.286125 1.105612 0.426885
H12 H 0.425557 1.047308 0.437128
H13 H 0.592048 1.298691 0.251485
H14 H 0.446694 1.350620 0.233327
H15 H 0.522169 1.576596 0.277885
H16 H 0.723961 1.283116 0.460169
H17 H 0.886974 1.475666 0.564667
