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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/20/00/55/20005553.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_20005553
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                94.6342
_cell_angle_beta                 77.9172
_cell_angle_gamma                80.4524
_cell_formula_units_Z            2
_cell_length_a                   8.2211
_cell_length_b                   10.3719
_cell_length_c                   11.6652
_cell_volume                     952.258
_cod_data_source_file            XXIII-1Adjiman_Pantelides.cif
_cod_data_source_block           1
_cod_original_sg_symbol_H-M      ' P-1 '
_tcod_database_code              20005553
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 0.173398 0.010616 0.321072
C2 C 0.203054 -0.063074 0.210572
C3 C 0.273371 -0.030799 0.399468
C4 C 0.326143 -0.177005 0.181560
C5 C 0.397291 -0.143649 0.368704
C6 C 0.425435 -0.219571 0.259427
C7 C -0.106053 0.158781 0.339326
C8 C -0.206639 0.285816 0.382307
C9 C -0.182447 0.064788 0.287092
C10 C -0.373102 0.314580 0.366926
C11 C -0.347095 0.096251 0.274289
C12 C -0.444093 0.222026 0.312795
C13 C -0.139885 0.386702 0.443802
C14 C 0.559579 -0.342379 0.226858
C15 C 0.735787 -0.316516 0.230860
C16 C 0.878831 -0.433339 0.193088
C17 C 0.861993 -0.549992 0.132838
C18 C 1.036032 -0.424903 0.218161
C19 C 0.998286 -0.655062 0.097581
C20 C 1.172200 -0.528673 0.183273
C21 C 1.154403 -0.644799 0.122449
N1 N 0.056980 0.129733 0.353658
O1 O -0.000651 0.373518 0.467849
O2 O -0.247558 0.503192 0.474069
Cl1 Cl 0.968421 -0.797946 0.022642
Cl2 Cl 1.327331 -0.773513 0.079913
H1 H 0.132930 -0.029084 0.146005
H2 H 0.251318 0.026395 0.485542
H3 H 0.347598 -0.233178 0.094975
H4 H 0.472078 -0.174405 0.431959
H5 H 0.088394 0.200653 0.405999
H6 H -0.111762 -0.034739 0.259066
H7 H -0.446286 0.412522 0.399811
H8 H -0.401584 0.020488 0.234041
H9 H -0.573123 0.246140 0.301722
H10 H -0.188428 0.559771 0.513648
H11 H 0.528293 -0.416380 0.286294
H12 H 0.559510 -0.385994 0.137864
H13 H 0.762839 -0.238049 0.175548
H14 H 0.735660 -0.274896 0.320623
H15 H 0.742410 -0.562519 0.111945
H16 H 1.051641 -0.334783 0.265904
H17 H 1.294108 -0.521503 0.202899
