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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/20/00/55/20005559.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_20005559
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                80.878
_cell_angle_beta                 121.9265
_cell_angle_gamma                74.4857
_cell_formula_units_Z            2
_cell_length_a                   7.1196
_cell_length_b                   22.063
_cell_length_c                   8.0019
_cell_volume                     956.270
_cod_data_source_file            XXIII-1Adjiman_Pantelides.cif
_cod_data_source_block           1
_cod_original_sg_symbol_H-M      ' P-1 '
_tcod_database_code              20005559
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 0.468495 0.320948 0.031592
C2 C 0.475604 0.272971 0.174074
C3 C 0.680657 0.330355 0.098008
C4 C 0.689838 0.234827 0.376613
C5 C 0.894434 0.291098 0.299588
C6 C 0.903482 0.242568 0.442287
C7 C 0.200061 0.382589 -0.359536
C8 C -0.036006 0.430202 -0.540953
C9 C 0.381553 0.357656 -0.387269
C10 C -0.078174 0.451704 -0.737106
C11 C 0.333623 0.379893 -0.582754
C12 C 0.103590 0.427697 -0.760033
C13 C -0.237328 0.455649 -0.526684
C14 C 1.137911 0.199269 0.658307
C15 C 1.340496 0.153299 0.655711
C16 C 1.277887 0.102410 0.556738
C17 C 1.380808 0.034906 0.683974
C18 C 1.115519 0.121093 0.337408
C19 C 1.323301 -0.013038 0.596808
C20 C 1.057427 0.073638 0.249355
C21 C 1.160389 0.006335 0.378105
N1 N 0.244505 0.361084 -0.166563
O1 O -0.228536 0.438880 -0.368658
O2 O -0.446650 0.501965 -0.709766
Cl1 Cl 1.458268 -0.096457 0.765064
Cl2 Cl 1.083025 -0.051638 0.261710
H1 H 0.310910 0.265676 0.123496
H2 H 0.675531 0.369620 -0.007397
H3 H 0.692565 0.197188 0.484913
H4 H 1.057569 0.299320 0.348639
H5 H 0.092419 0.376062 -0.172089
H6 H 0.560309 0.319408 -0.252774
H7 H -0.260071 0.488041 -0.872577
H8 H 0.478426 0.359136 -0.597854
H9 H 0.067713 0.445069 -0.913028
H10 H -0.563007 0.514106 -0.678806
H11 H 1.207196 0.231341 0.745384
H12 H 1.102453 0.167612 0.749181
H13 H 1.381546 0.185055 0.570568
H14 H 1.507855 0.127002 0.818738
H15 H 1.508769 0.018598 0.855181
H16 H 1.032886 0.173468 0.233914
H17 H 0.931219 0.088133 0.078985
