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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/20/00/54/20005476.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_20005476
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                113.4158
_cell_angle_beta                 60.515
_cell_angle_gamma                104.2687
_cell_formula_units_Z            2
_cell_length_a                   19.5413
_cell_length_b                   8.6411
_cell_length_c                   6.8513
_cell_volume                     922.250
_cod_data_source_file            XXIII-1Adjiman_Pantelides.cif
_cod_data_source_block           1
_cod_original_sg_symbol_H-M      ' P-1 '
_tcod_database_code              20005476
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 0.819048 0.722905 0.824483
C2 C 0.773676 0.805887 1.065241
C3 C 0.814109 0.767553 0.656762
C4 C 0.724062 0.928021 1.136022
C5 C 0.763350 0.888284 0.730145
C6 C 0.717069 0.969727 0.970053
C7 C 0.883739 0.447224 0.595892
C8 C 0.927174 0.335327 0.593466
C9 C 0.853277 0.386375 0.428569
C10 C 0.941555 0.174814 0.419804
C11 C 0.868118 0.227093 0.261344
C12 C 0.913408 0.120024 0.252403
C13 C 0.955384 0.382990 0.773407
C14 C 0.665277 1.105996 1.046955
C15 C 0.714270 1.267354 0.999863
C16 C 0.663990 1.404284 1.070062
C17 C 0.632646 1.513672 1.303050
C18 C 0.644602 1.419988 0.908479
C19 C 0.583595 1.637352 1.373631
C20 C 0.595752 1.543068 0.977243
C21 C 0.565044 1.652594 1.209894
N1 N 0.870070 0.604914 0.764423
O1 O 0.948149 0.518517 0.932738
O2 O 0.991341 0.259775 0.754430
Cl1 Cl 0.546613 1.770911 1.666287
Cl2 Cl 0.504462 1.806021 1.289826
H1 H 0.777416 0.772381 1.196853
H2 H 0.852131 0.712274 0.469113
H3 H 0.689249 0.991208 1.324551
H4 H 0.760099 0.920848 0.596757
H5 H 0.889331 0.623605 0.886340
H6 H 0.816106 0.464462 0.434511
H7 H 0.975345 0.092856 0.421087
H8 H 0.843376 0.185112 0.135518
H9 H 0.925346 -0.004454 0.119034
H10 H 1.006827 0.307474 0.882062
H11 H 0.628264 1.063416 0.953105
H12 H 0.624930 1.135929 1.237135
H13 H 0.750617 1.311202 1.095637
H14 H 0.755324 1.236219 0.810127
H15 H 0.646590 1.503954 1.433109
H16 H 0.668418 1.335090 0.725844
H17 H 0.580884 1.556400 0.851552
