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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/20/00/55/20005527.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_20005527
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           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90.0
_cell_angle_beta                 86.1605
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   22.9453
_cell_length_b                   18.3844
_cell_length_c                   4.3677
_cell_volume                     1838.316
_cod_data_source_file            XXIII-1Adjiman_Pantelides.cif
_cod_data_source_block           1
_cod_original_sg_symbol_H-M      ' P21/c '
_tcod_database_code              20005527
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 X,Y,Z
2 -X+1/2,Y+1/2,-Z+1/2
3 -X,-Y,-Z
4 X+1/2,-Y+1/2,Z+1/2
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C 0.112048 0.188333 0.284075
C2 C 0.164764 0.226504 0.249849
C3 C 0.062148 0.219158 0.171620
C4 C 0.167429 0.292773 0.097628
C5 C 0.065166 0.286174 0.024639
C6 C 0.117870 0.323798 -0.017477
C7 C 0.138077 0.058930 0.365544
C8 C 0.121892 -0.008460 0.507787
C9 C 0.185310 0.058554 0.142340
C10 C 0.154423 -0.071343 0.431731
C11 C 0.216063 -0.004446 0.071676
C12 C 0.201436 -0.070138 0.217824
C13 C 0.070960 -0.013509 0.727306
C14 C 0.121083 0.395961 -0.178790
C15 C 0.118222 0.460893 0.042438
C16 C 0.111140 0.532650 -0.115645
C17 C 0.153366 0.586866 -0.117197
C18 C 0.059870 0.546481 -0.261703
C19 C 0.145331 0.653156 -0.262647
C20 C 0.051462 0.612215 -0.407301
C21 C 0.094217 0.666034 -0.409250
N1 N 0.107559 0.121455 0.441032
O1 O 0.037984 0.036237 0.807463
O2 O 0.061620 -0.080756 0.842730
Cl1 Cl 0.199867 0.718564 -0.255343
Cl2 Cl 0.082377 0.747922 -0.593435
H1 H 0.203388 0.204131 0.346424
H2 H 0.021028 0.189585 0.197869
H3 H 0.208942 0.321654 0.069538
H4 H 0.025898 0.309384 -0.063329
H5 H 0.070190 0.112482 0.574914
H6 H 0.197058 0.108542 0.021165
H7 H 0.141323 -0.121832 0.545514
H8 H 0.252177 -0.002418 -0.102750
H9 H 0.226114 -0.119348 0.162500
H10 H 0.027024 -0.076503 0.981356
H11 H 0.161359 0.399618 -0.328992
H12 H 0.084556 0.399770 -0.328483
H13 H 0.080624 0.452788 0.208969
H14 H 0.157256 0.461463 0.174933
H15 H 0.193565 0.578194 -0.003578
H16 H 0.025787 0.505230 -0.259351
H17 H 0.011611 0.623044 -0.520450
