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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/20/00/55/20005523.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_20005523
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 2yab'
_space_group_name_H-M_alt        'P 1 21/a 1'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_cell_angle_alpha                90.0
_cell_angle_beta                 63.5052
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   8.2004
_cell_length_b                   36.2675
_cell_length_c                   7.0448
_cell_volume                     1875.133
_cod_data_source_file            XXIII-1Adjiman_Pantelides.cif
_cod_data_source_block           1
_cod_original_sg_symbol_H-M      ' P21/c '
_tcod_database_code              20005523
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 X,Y,Z
2 -X+1/2,Y+1/2,-Z
3 -X,-Y,-Z
4 X+1/2,-Y+1/2,Z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C 0.303338 0.410704 0.848865
C2 C 0.382759 0.384018 0.924069
C3 C 0.380479 0.417401 0.630657
C4 C 0.533624 0.364321 0.784231
C5 C 0.530018 0.397151 0.492273
C6 C 0.608829 0.370023 0.565720
C7 C -0.001447 0.440911 0.988311
C8 C -0.131083 0.464174 1.146583
C9 C -0.044273 0.427506 0.828287
C10 C -0.292558 0.473599 1.135405
C11 C -0.204448 0.437364 0.822178
C12 C -0.330030 0.460856 0.974512
C13 C -0.101580 0.477129 1.325681
C14 C 0.777273 0.349397 0.417926
C15 C 0.779110 0.336739 0.210165
C16 C 0.955066 0.318859 0.058418
C17 C 1.028735 0.326481 -0.157746
C18 C 1.049157 0.294495 0.127825
C19 C 1.190418 0.310250 -0.301800
C20 C 1.210594 0.278188 -0.014534
C21 C 1.282598 0.285921 -0.230144
N1 N 0.157296 0.431497 0.996216
O1 O 0.032084 0.470948 1.354984
O2 O -0.238875 0.497886 1.465325
Cl1 Cl 1.274175 0.321096 -0.569046
Cl2 Cl 1.485584 0.265145 -0.403577
H1 H 0.324016 0.378779 1.093826
H2 H 0.324966 0.439121 0.570152
H3 H 0.593600 0.343624 0.846170
H4 H 0.588046 0.403329 0.323513
H5 H 0.163367 0.439467 1.131451
H6 H 0.049429 0.408617 0.710656
H7 H -0.388943 0.491325 1.258567
H8 H -0.232890 0.426279 0.696521
H9 H -0.455346 0.468594 0.967985
H10 H -0.201689 0.504650 1.573290
H11 H 0.897672 0.366960 0.379037
H12 H 0.795489 0.325587 0.502902
H13 H 0.664993 0.317549 0.246466
H14 H 0.752850 0.360245 0.129583
H15 H 0.959965 0.345523 -0.217523
H16 H 0.995944 0.287809 0.295335
H17 H 1.283334 0.259214 0.039895
