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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/20/00/55/20005524.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_20005524
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                67.5702
_cell_angle_beta                 60.4444
_cell_angle_gamma                58.9887
_cell_formula_units_Z            2
_cell_length_a                   7.1705
_cell_length_b                   17.1273
_cell_length_c                   10.1135
_cell_volume                     912.379
_cod_data_source_file            XXIII-1Adjiman_Pantelides.cif
_cod_data_source_block           1
_cod_original_sg_symbol_H-M      ' P-1 '
_tcod_database_code              20005524
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 0.416084 0.330430 0.701821
C2 C 0.348502 0.256743 0.780522
C3 C 0.566096 0.331903 0.547338
C4 C 0.431676 0.185675 0.705481
C5 C 0.647363 0.260761 0.472483
C6 C 0.581707 0.186486 0.550373
C7 C 0.162693 0.486423 0.767727
C8 C 0.119903 0.559669 0.827055
C9 C 0.017836 0.504546 0.693998
C10 C -0.064469 0.646122 0.812400
C11 C -0.161939 0.590390 0.681784
C12 C -0.205984 0.662290 0.741243
C13 C 0.270011 0.546037 0.899465
C14 C 0.666185 0.107498 0.474704
C15 C 0.882456 0.096116 0.326455
C16 C 0.978871 0.010524 0.262798
C17 C 1.153516 0.001305 0.115592
C18 C 0.901312 -0.060477 0.344214
C19 C 1.249988 -0.076077 0.051355
C20 C 0.996353 -0.138097 0.280679
C21 C 1.171016 -0.146693 0.134390
N1 N 0.339367 0.401027 0.780463
O1 O 0.426294 0.473066 0.927259
O2 O 0.229038 0.624310 0.931226
Cl1 Cl 1.467426 -0.082744 -0.132381
Cl2 Cl 1.285133 -0.244662 0.058820
H1 H 0.231931 0.255836 0.901319
H2 H 0.618456 0.389536 0.486640
H3 H 0.379933 0.127859 0.768246
H4 H 0.764935 0.263390 0.351866
H5 H 0.433566 0.393582 0.836906
H6 H 0.049136 0.449298 0.647649
H7 H -0.093152 0.700800 0.858694
H8 H -0.271183 0.601711 0.624955
H9 H -0.348137 0.729561 0.731282
H10 H 0.339360 0.605661 0.977562
H11 H 0.700837 0.043718 0.559723
H12 H 0.522386 0.114392 0.452240
H13 H 0.843055 0.156643 0.236811
H14 H 1.021024 0.096390 0.345070
H15 H 1.217446 0.055578 0.048372
H16 H 0.764177 -0.056338 0.458606
H17 H 0.935163 -0.193139 0.344439
