#------------------------------------------------------------------------------
#$Date: 2023-12-18 14:27:55 +0200 (Mon, 18 Dec 2023) $
#$Revision: 2008 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/55/20005522.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_20005522
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                 72.7702
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   15.0351
_cell_length_b                   8.0667
_cell_length_c                   16.2423
_cell_volume                     1881.524
_cod_data_source_file            XXIII-1Adjiman_Pantelides.cif
_cod_data_source_block           1
_cod_original_sg_symbol_H-M      ' P21/c '
_tcod_database_code              20005522
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 0.943459 0.695271 0.706269
C2 C 0.977565 0.647339 0.619994
C3 C 0.852625 0.756207 0.736847
C4 C 0.921940 0.662291 0.565713
C5 C 0.797151 0.767424 0.682390
C6 C 0.830817 0.721287 0.595808
C7 C 1.084173 0.741179 0.753900
C8 C 1.129464 0.714831 0.818352
C9 C 1.131854 0.833952 0.680640
C10 C 1.219579 0.777360 0.806108
C11 C 1.220430 0.893672 0.670775
C12 C 1.265855 0.864965 0.733038
C13 C 1.082068 0.627874 0.898422
C14 C 0.770416 0.733663 0.537208
C15 C 0.694198 0.600135 0.555164
C16 C 0.641174 0.607166 0.490149
C17 C 0.564658 0.711160 0.501339
C18 C 0.671851 0.515587 0.414015
C19 C 0.518698 0.722451 0.438778
C20 C 0.626509 0.526002 0.351266
C21 C 0.549555 0.629249 0.363281
N1 N 0.996858 0.678495 0.763764
O1 O 1.002921 0.571945 0.918325
O2 O 1.133731 0.613200 0.953096
Cl1 Cl 0.423088 0.853458 0.456821
Cl2 Cl 0.493934 0.638771 0.283676
H1 H 1.047578 0.596740 0.596158
H2 H 0.826324 0.795305 0.803814
H3 H 0.949477 0.625033 0.498455
H4 H 0.726472 0.815566 0.707167
H5 H 0.965105 0.631632 0.823441
H6 H 1.097522 0.859627 0.631871
H7 H 1.252393 0.755527 0.856353
H8 H 1.254827 0.965192 0.613375
H9 H 1.335693 0.911867 0.724580
H10 H 1.094352 0.554972 1.002747
H11 H 0.736982 0.856232 0.543082
H12 H 0.813449 0.722766 0.469695
H13 H 0.726818 0.477730 0.553122
H14 H 0.647156 0.615887 0.620849
H15 H 0.539334 0.784797 0.559807
H16 H 0.731959 0.434335 0.404051
H17 H 0.649897 0.454060 0.292204
