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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/20/00/55/20005511.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_20005511
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                62.6904
_cell_angle_beta                 99.4697
_cell_angle_gamma                74.7935
_cell_formula_units_Z            2
_cell_length_a                   16.1909
_cell_length_b                   4.324
_cell_length_c                   16.0482
_cell_volume                     908.623
_cod_data_source_file            XXIII-1Adjiman_Pantelides.cif
_cod_data_source_block           1
_cod_original_sg_symbol_H-M      ' P-1 '
_tcod_database_code              20005511
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 0.424100 0.844577 0.692456
C2 C 0.351602 1.009612 0.715164
C3 C 0.429562 1.048210 0.597581
C4 C 0.287398 1.368721 0.645487
C5 C 0.365224 1.409731 0.528893
C6 C 0.293383 1.576934 0.551356
C7 C 0.577678 0.317531 0.791264
C8 C 0.626990 -0.058849 0.873784
C9 C 0.627883 0.518942 0.742709
C10 C 0.721684 -0.220013 0.900306
C11 C 0.721143 0.352193 0.771403
C12 C 0.769231 -0.021175 0.849712
C13 C 0.580766 -0.279098 0.932951
C14 C 0.222145 1.962624 0.476023
C15 C 0.144619 1.948206 0.410233
C16 C 0.063299 2.313335 0.349501
C17 C 0.044822 2.549810 0.248007
C18 C 0.003752 2.427790 0.393065
C19 C -0.029933 2.890720 0.191494
C20 C -0.070908 2.766365 0.337681
C21 C -0.088272 3.001014 0.236394
N1 N 0.485105 0.476588 0.765250
O1 O 0.499270 -0.173776 0.919634
O2 O 0.636912 -0.629019 1.008031
Cl1 Cl -0.048575 3.171178 0.065202
Cl2 Cl -0.182409 3.423673 0.168960
H1 H 0.346975 0.853190 0.788909
H2 H 0.482351 0.919185 0.576282
H3 H 0.231606 1.493069 0.664683
H4 H 0.370564 1.564525 0.455315
H5 H 0.459754 0.311651 0.814050
H6 H 0.592869 0.812921 0.683601
H7 H 0.757374 -0.508206 0.962972
H8 H 0.757309 0.518560 0.732145
H9 H 0.842488 -0.150943 0.871300
H10 H 0.598148 -0.741627 1.040586
H11 H 0.193611 2.090735 0.515620
H12 H 0.251765 2.147856 0.428997
H13 H 0.169775 1.859762 0.361974
H14 H 0.123513 1.728693 0.459323
H15 H 0.089231 2.469973 0.211098
H16 H 0.016042 2.246376 0.472167
H17 H -0.117029 2.853190 0.372025
