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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/20/00/55/20005504.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_20005504
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           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90.0
_cell_angle_beta                 100.01
_cell_angle_gamma                90.0
_cell_formula_units_Z            8
_cell_length_a                   17.1045
_cell_length_b                   7.1123
_cell_length_c                   30.703
_cell_volume                     3678.234
_cod_data_source_file            XXIII-1Adjiman_Pantelides.cif
_cod_data_source_block           1
_cod_original_sg_symbol_H-M      ' C2/c '
_tcod_database_code              20005504
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 X,Y,Z
2 -X,Y,-Z+1/2
3 -X,-Y,-Z
4 X,-Y,Z+1/2
5 X+1/2,Y+1/2,Z
6 -X+1/2,Y+1/2,-Z+1/2
7 -X+1/2,-Y+1/2,-Z
8 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 0.285729 0.719331 0.214624
C2 C 0.257112 0.670544 0.170585
C3 C 0.364597 0.779428 0.225830
C4 C 0.305615 0.681644 0.138925
C5 C 0.412678 0.787342 0.193796
C6 C 0.384399 0.740285 0.149721
C7 C 0.245280 0.696617 0.289362
C8 C 0.182650 0.733889 0.313272
C9 C 0.318427 0.635744 0.313623
C10 C 0.196653 0.717656 0.359516
C11 C 0.330089 0.621008 0.359152
C12 C 0.269686 0.664354 0.382772
C13 C 0.102922 0.783712 0.290281
C14 C 0.438507 0.744479 0.116009
C15 C 0.480314 0.931771 0.112943
C16 C 0.532250 0.948743 0.078241
C17 C 0.541789 0.807492 0.048361
C18 C 0.574734 1.116228 0.076890
C19 C 0.591581 0.832686 0.017392
C20 C 0.624267 1.142474 0.046258
C21 C 0.633075 1.000463 0.016203
N1 N 0.231991 0.710797 0.244104
O1 O 0.081777 0.798594 0.250282
O2 O 0.050041 0.808906 0.317510
Cl1 Cl 0.600641 0.650673 -0.019178
Cl2 Cl 0.695911 1.037200 -0.021770
H1 H 0.195988 0.622807 0.161480
H2 H 0.387930 0.825541 0.259268
H3 H 0.281756 0.643010 0.104870
H4 H 0.473991 0.833084 0.203647
H5 H 0.174068 0.735101 0.230790
H6 H 0.365458 0.594159 0.296047
H7 H 0.147908 0.747640 0.376866
H8 H 0.387383 0.572574 0.376607
H9 H 0.279463 0.653259 0.418580
H10 H 0.000405 0.838526 0.298314
H11 H 0.483564 0.632966 0.123565
H12 H 0.403834 0.708843 0.083446
H13 H 0.434882 1.042739 0.106396
H14 H 0.516464 0.967164 0.145107
H15 H 0.510669 0.674246 0.048437
H16 H 0.568408 1.227855 0.100304
H17 H 0.657072 1.272706 0.045172
