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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/20/00/54/20005499.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_20005499
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                109.3661
_cell_angle_beta                 67.2069
_cell_angle_gamma                96.4625
_cell_formula_units_Z            2
_cell_length_a                   10.6478
_cell_length_b                   8.2083
_cell_length_c                   12.291
_cell_volume                     934.159
_cod_data_source_file            XXIII-1Adjiman_Pantelides.cif
_cod_data_source_block           1
_cod_original_sg_symbol_H-M      ' P-1 '
_tcod_database_code              20005499
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 0.021411 0.533387 0.835342
C2 C 0.016347 0.699024 0.919354
C3 C 0.142474 0.477921 0.732117
C4 C 0.128917 0.804257 0.901453
C5 C 0.254717 0.584374 0.716172
C6 C 0.251158 0.748281 0.800711
C7 C -0.115240 0.261650 0.834128
C8 C -0.249633 0.195733 0.873036
C9 C -0.005740 0.142143 0.778530
C10 C -0.268204 0.017086 0.848624
C11 C -0.027916 -0.032825 0.756926
C12 C -0.159394 -0.098104 0.789962
C13 C -0.369383 0.311485 0.939345
C14 C 0.371624 0.864900 0.781238
C15 C 0.401794 0.923918 0.667488
C16 C 0.530562 1.024493 0.637643
C17 C 0.526450 1.203821 0.671456
C18 C 0.657398 0.939856 0.576524
C19 C 0.645839 1.297478 0.645747
C20 C 0.776845 1.031995 0.550660
C21 C 0.771878 1.211468 0.585197
N1 N -0.097314 0.436522 0.858836
O1 O -0.368903 0.469261 0.969020
O2 O -0.488556 0.228786 0.967516
Cl1 Cl 0.633995 1.521219 0.689878
Cl2 Cl 0.923405 1.323141 0.551278
H1 H -0.077332 0.743782 0.999818
H2 H 0.147507 0.354737 0.661094
H3 H 0.122384 0.932556 0.968254
H4 H 0.347907 0.538025 0.635147
H5 H -0.186028 0.506064 0.911047
H6 H 0.097712 0.188342 0.756024
H7 H -0.371767 -0.029109 0.878183
H8 H 0.059748 -0.120317 0.714244
H9 H -0.175867 -0.235950 0.771775
H10 H -0.558134 0.319151 1.010427
H11 H 0.353624 0.978931 0.864106
H12 H 0.463243 0.799635 0.768999
H13 H 0.409641 0.809198 0.586951
H14 H 0.314643 1.000663 0.683348
H15 H 0.429142 1.273403 0.718527
H16 H 0.662486 0.799423 0.548639
H17 H 0.875657 0.966433 0.503054
