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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/20/00/55/20005520.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_20005520
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                76.6303
_cell_angle_beta                 118.8029
_cell_angle_gamma                123.5747
_cell_formula_units_Z            2
_cell_length_a                   9.9968
_cell_length_b                   9.4416
_cell_length_c                   13.5116
_cell_volume                     930.000
_cod_data_source_file            XXIII-1Adjiman_Pantelides.cif
_cod_data_source_block           1
_cod_original_sg_symbol_H-M      ' P-1 '
_tcod_database_code              20005520
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 0.039012 0.271971 0.927633
C2 C -0.049383 0.245383 0.990860
C3 C 0.214651 0.408718 0.959692
C4 C 0.037468 0.350361 1.085109
C5 C 0.300279 0.511369 1.054859
C6 C 0.214945 0.483345 1.120238
C7 C 0.011349 0.111699 0.789662
C8 C -0.085780 0.042264 0.677069
C9 C 0.174681 0.118470 0.857847
C10 C -0.015029 -0.013224 0.637203
C11 C 0.240170 0.062279 0.816195
C12 C 0.146581 -0.003293 0.704938
C13 C -0.259336 0.026382 0.602687
C14 C 0.312889 0.583180 1.229278
C15 C 0.381095 0.489193 1.332854
C16 C 0.514638 0.461717 1.331639
C17 C 0.461284 0.333488 1.262734
C18 C 0.697015 0.571887 1.394758
C19 C 0.586389 0.316542 1.256314
C20 C 0.822838 0.555017 1.389452
C21 C 0.768381 0.427563 1.319880
N1 N -0.055219 0.165270 0.831569
O1 O -0.343495 0.053835 0.629959
O2 O -0.324795 -0.022507 0.495110
Cl1 Cl 0.510938 0.155742 1.167152
Cl2 Cl 0.928689 0.410104 1.314112
H1 H -0.186715 0.140196 0.965535
H2 H 0.283493 0.435213 0.909338
H3 H -0.032982 0.326613 1.134048
H4 H 0.438240 0.615630 1.079921
H5 H -0.184466 0.132297 0.781409
H6 H 0.247789 0.165368 0.945350
H7 H -0.091589 -0.065456 0.550807
H8 H 0.366276 0.068496 0.872146
H9 H 0.198964 -0.047072 0.672601
H10 H -0.438825 -0.029129 0.455934
H11 H 0.427395 0.707582 1.228542
H12 H 0.225863 0.608608 1.240127
H13 H 0.441862 0.563003 1.410245
H14 H 0.265744 0.366683 1.334864
H15 H 0.320245 0.245234 1.212017
H16 H 0.741336 0.672916 1.448965
H17 H 0.964768 0.640527 1.438974
