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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/20/00/55/20005534.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_20005534
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                80.3788
_cell_angle_beta                 103.3625
_cell_angle_gamma                71.2784
_cell_formula_units_Z            2
_cell_length_a                   8.3212
_cell_length_b                   11.2633
_cell_length_c                   11.0236
_cell_volume                     918.794
_cod_data_source_file            XXIII-1Adjiman_Pantelides.cif
_cod_data_source_block           1
_cod_original_sg_symbol_H-M      ' P-1 '
_tcod_database_code              20005534
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 0.775868 0.447565 0.494524
C2 C 0.932598 0.371416 0.594848
C3 C 0.689651 0.576662 0.493445
C4 C 0.995914 0.422871 0.692855
C5 C 0.755904 0.627455 0.591205
C6 C 0.909218 0.551378 0.693604
C7 C 0.684891 0.287458 0.392723
C8 C 0.605446 0.261995 0.275836
C9 C 0.731906 0.192366 0.509035
C10 C 0.582791 0.143327 0.279836
C11 C 0.707741 0.076660 0.509264
C12 C 0.634795 0.049880 0.394505
C13 C 0.540245 0.360007 0.152085
C14 C 0.981729 0.599441 0.805286
C15 C 0.947180 0.744024 0.777489
C16 C 1.056387 0.781083 0.883150
C17 C 1.087247 0.895574 0.854366
C18 C 1.132739 0.702826 1.009815
C19 C 1.187747 0.932876 0.948788
C20 C 1.233447 0.739274 1.104879
C21 C 1.261588 0.854383 1.075352
N1 N 0.708565 0.402805 0.390137
O1 O 0.554284 0.465891 0.134106
O2 O 0.460499 0.323818 0.051793
Cl1 Cl 1.220392 1.077008 0.905799
Cl2 Cl 1.388482 0.897065 1.196422
H1 H 1.007329 0.272954 0.593805
H2 H 0.568635 0.636995 0.415062
H3 H 1.118326 0.362232 0.770110
H4 H 0.684945 0.728444 0.587402
H5 H 0.651843 0.467985 0.301757
H6 H 0.784786 0.211627 0.600035
H7 H 0.521848 0.126607 0.189293
H8 H 0.745659 0.005876 0.601250
H9 H 0.617068 -0.041643 0.395505
H10 H 0.426187 0.395839 -0.023028
H11 H 0.927039 0.573646 0.883362
H12 H 1.126249 0.544271 0.844644
H13 H 0.974047 0.775072 0.686742
H14 H 0.804884 0.800042 0.760096
H15 H 1.031923 0.958059 0.756232
H16 H 1.113480 0.612112 1.035973
H17 H 1.292187 0.678280 1.203440
