#------------------------------------------------------------------------------
#$Date: 2023-12-18 14:27:55 +0200 (Mon, 18 Dec 2023) $
#$Revision: 2008 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/55/20005500.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_20005500
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 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90.0
_cell_angle_beta                 96.8265
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   4.3857
_cell_length_b                   14.3035
_cell_length_c                   30.0704
_cell_volume                     1872.969
_cod_data_source_file            XXIII-1Adjiman_Pantelides.cif
_cod_data_source_block           1
_cod_original_sg_symbol_H-M      ' P21/c '
_tcod_database_code              20005500
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 X,Y,Z
2 -X,Y+1/2,-Z+1/2
3 -X,-Y,-Z
4 X,-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 0.294004 0.726254 0.040651
C2 C 0.347328 0.630324 0.037261
C3 C 0.442998 0.775180 0.077159
C4 C 0.555212 0.585720 0.068682
C5 C 0.646121 0.729422 0.108801
C6 C 0.709508 0.634363 0.104759
C7 C 0.091484 0.781872 -0.035521
C8 C -0.083717 0.851845 -0.060715
C9 C 0.280682 0.724217 -0.058479
C10 C -0.073648 0.858054 -0.107109
C11 C 0.287496 0.732916 -0.104083
C12 C 0.107759 0.799307 -0.129126
C13 C -0.272670 0.918274 -0.038964
C14 C 0.929824 0.586729 0.139550
C15 C 0.770282 0.541074 0.176809
C16 C 0.995933 0.499498 0.212804
C17 C 1.112720 0.409909 0.208291
C18 C 1.103915 0.551315 0.250767
C19 C 1.329933 0.372291 0.240821
C20 C 1.320656 0.514472 0.283419
C21 C 1.434934 0.424735 0.278704
N1 N 0.080849 0.773619 0.009881
O1 O -0.294003 0.923279 0.001149
O2 O -0.433169 0.977536 -0.067646
Cl1 Cl 1.464603 0.259815 0.233327
Cl2 Cl 1.704967 0.380371 0.320290
H1 H 0.220476 0.590659 0.010284
H2 H 0.400441 0.849762 0.080117
H3 H 0.596761 0.511027 0.065387
H4 H 0.762357 0.768543 0.136968
H5 H -0.035376 0.827001 0.022659
H6 H 0.427503 0.673134 -0.039823
H7 H -0.212225 0.911465 -0.125501
H8 H 0.437585 0.687089 -0.120496
H9 H 0.112711 0.805316 -0.165032
H10 H -0.545300 1.017209 -0.049139
H11 H 1.061166 0.532837 0.123962
H12 H 1.098361 0.637683 0.154874
H13 H 0.630074 0.594089 0.191343
H14 H 0.610633 0.487231 0.161950
H15 H 1.033426 0.367689 0.179060
H16 H 1.015743 0.621567 0.254874
H17 H 1.403726 0.554603 0.313089
