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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/20/00/55/20005519.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_20005519
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                 61.4411
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   4.0598
_cell_length_b                   30.5177
_cell_length_c                   16.836
_cell_volume                     1832.108
_cod_data_source_file            XXIII-1Adjiman_Pantelides.cif
_cod_data_source_block           1
_cod_original_sg_symbol_H-M      ' P21/c '
_tcod_database_code              20005519
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 0.386182 0.969034 0.210806
C2 C 0.192264 0.929877 0.244847
C3 C 0.556304 0.976368 0.117518
C4 C 0.166324 0.898929 0.187506
C5 C 0.523486 0.945568 0.061228
C6 C 0.327602 0.906372 0.094609
C7 C 0.339472 1.041926 0.282764
C8 C 0.321258 1.064362 0.358977
C9 C 0.254951 1.065967 0.223402
C10 C 0.238029 1.109307 0.370036
C11 C 0.171751 1.110106 0.236713
C12 C 0.166629 1.132520 0.309603
C13 C 0.378217 1.041052 0.427495
C14 C 0.311874 0.873037 0.030228
C15 C 0.155186 0.828715 0.073065
C16 C 0.204432 0.791695 0.009356
C17 C 0.206691 0.797788 -0.072841
C18 C 0.240493 0.749030 0.034368
C19 C 0.243940 0.762431 -0.128737
C20 C 0.276462 0.713603 -0.020690
C21 C 0.278615 0.720038 -0.102772
N1 N 0.426548 0.998084 0.270424
O1 O 0.454252 1.002196 0.426454
O2 O 0.342410 1.066663 0.496321
Cl1 Cl 0.247111 0.772396 -0.230754
Cl2 Cl 0.326471 0.675072 -0.170688
H1 H 0.060588 0.923795 0.317303
H2 H 0.725213 1.005608 0.089045
H3 H 0.012348 0.868889 0.217014
H4 H 0.660556 0.951651 -0.011390
H5 H 0.441019 0.984130 0.323636
H6 H 0.249200 1.049286 0.167175
H7 H 0.228400 1.125623 0.428419
H8 H 0.107698 1.127447 0.189287
H9 H 0.103466 1.167304 0.319199
H10 H 0.388208 1.047452 0.535810
H11 H 0.150196 0.886286 -0.001388
H12 H 0.597523 0.868364 -0.026078
H13 H 0.287392 0.818855 0.114015
H14 H -0.145300 0.832206 0.121527
H15 H 0.179944 0.830393 -0.095227
H16 H 0.241074 0.743519 0.098182
H17 H 0.305103 0.680481 -0.001103
