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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/20/00/55/20005514.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_20005514
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                119.8048
_cell_angle_beta                 93.1521
_cell_angle_gamma                69.723
_cell_formula_units_Z            2
_cell_length_a                   10.9369
_cell_length_b                   7.212
_cell_length_c                   14.7278
_cell_volume                     935.686
_cod_data_source_file            XXIII-1Adjiman_Pantelides.cif
_cod_data_source_block           1
_cod_original_sg_symbol_H-M      ' P-1 '
_tcod_database_code              20005514
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 0.120168 0.325033 0.829984
C2 C 0.058526 0.170501 0.810665
C3 C 0.097227 0.430716 0.769539
C4 C -0.024359 0.126094 0.734409
C5 C 0.012881 0.385706 0.693924
C6 C -0.049976 0.234334 0.675037
C7 C 0.233965 0.548401 0.972829
C8 C 0.331579 0.536859 1.040100
C9 C 0.164406 0.763972 0.982719
C10 C 0.359135 0.733887 1.108913
C11 C 0.193636 0.954699 1.051795
C12 C 0.292625 0.941679 1.114843
C13 C 0.402562 0.322973 1.039830
C14 C -0.145495 0.193314 0.596520
C15 C -0.287084 0.317066 0.653058
C16 C -0.394145 0.287694 0.584566
C17 C -0.374352 0.208567 0.477028
C18 C -0.520610 0.349312 0.631121
C19 C -0.477263 0.190183 0.417147
C20 C -0.623659 0.332564 0.572367
C21 C -0.602726 0.252604 0.464681
N1 N 0.205256 0.357256 0.906311
O1 O 0.386802 0.140434 0.985940
O2 O 0.494769 0.338103 1.104880
Cl1 Cl -0.445182 0.087895 0.282946
Cl2 Cl -0.733633 0.232223 0.392759
H1 H 0.076337 0.086230 0.856872
H2 H 0.149058 0.541615 0.778545
H3 H -0.070765 0.004417 0.720581
H4 H -0.003360 0.469463 0.647466
H5 H 0.252510 0.221083 0.916365
H6 H 0.083864 0.781762 0.937619
H7 H 0.434664 0.719185 1.158595
H8 H 0.137039 1.118091 1.057259
H9 H 0.315572 1.092125 1.168452
H10 H 0.534041 0.186889 1.096705
H11 H -0.132350 0.253192 0.543506
H12 H -0.125508 0.008227 0.546309
H13 H -0.295954 0.261282 0.708843
H14 H -0.305144 0.501621 0.703549
H15 H -0.277855 0.158028 0.437048
H16 H -0.538307 0.411750 0.715217
H17 H -0.721718 0.380542 0.608905
