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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/20/00/55/20005515.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_20005515
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                69.0792
_cell_angle_beta                 87.0937
_cell_angle_gamma                67.0133
_cell_formula_units_Z            2
_cell_length_a                   7.6167
_cell_length_b                   9.3399
_cell_length_c                   14.9949
_cell_volume                     912.385
_cod_data_source_file            XXIII-1Adjiman_Pantelides.cif
_cod_data_source_block           1
_cod_original_sg_symbol_H-M      ' P-1 '
_tcod_database_code              20005515
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 0.740516 0.580163 0.788004
C2 C 0.592952 0.607207 0.847191
C3 C 0.801278 0.436922 0.765217
C4 C 0.513012 0.490311 0.884725
C5 C 0.717875 0.322305 0.801905
C6 C 0.574248 0.345600 0.863392
C7 C 0.910760 0.753534 0.797920
C8 C 0.999555 0.864715 0.749122
C9 C 0.918452 0.702283 0.898660
C10 C 1.085443 0.922509 0.801621
C11 C 1.004661 0.761278 0.947997
C12 C 1.087957 0.873440 0.900068
C13 C 1.006872 0.916208 0.645131
C14 C 0.482907 0.222190 0.902079
C15 C 0.301689 0.269667 0.838646
C16 C 0.340003 0.269054 0.739474
C17 C 0.267501 0.414482 0.658404
C18 C 0.449442 0.118607 0.727366
C19 C 0.304128 0.411431 0.567041
C20 C 0.487006 0.114253 0.636778
C21 C 0.414623 0.260806 0.555940
N1 N 0.823703 0.696888 0.748193
O1 O 0.942825 0.871819 0.591412
O2 O 1.093787 1.022885 0.609498
Cl1 Cl 0.209431 0.597523 0.468620
Cl2 Cl 0.463828 0.251240 0.443315
H1 H 0.540832 0.721049 0.862877
H2 H 0.915957 0.415706 0.719002
H3 H 0.398850 0.512286 0.931386
H4 H 0.767184 0.211069 0.783458
H5 H 0.847615 0.725477 0.677798
H6 H 0.857382 0.613197 0.937799
H7 H 1.151571 1.007497 0.762329
H8 H 1.008035 0.718190 1.025823
H9 H 1.154826 0.919801 0.939373
H10 H 1.089070 1.046095 0.541120
H11 H 0.586161 0.096774 0.908482
H12 H 0.444384 0.213461 0.974837
H13 H 0.234036 0.182012 0.873958
H14 H 0.198515 0.394290 0.833708
H15 H 0.182294 0.533574 0.665524
H16 H 0.505690 0.002903 0.789921
H17 H 0.571898 -0.002520 0.627149
