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#$Date: 2023-12-18 11:36:10 +0200 (Mon, 18 Dec 2023) $
#$Revision: 2000 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/51/20005157.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_20005157
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_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                100.521
_cell_angle_beta                 96.0114
_cell_angle_gamma                125.955
_cell_formula_units_Z            2
_cell_length_a                   7.9983
_cell_length_b                   8.1207
_cell_length_c                   20.3734
_cell_volume                     1015.137
_cod_data_source_file            XXIII-1_Mohamed.cif
_cod_data_source_block           XXIII_Conf2_RANK-89_Mohamed_211.res
_cod_original_cell_volume        1015.14
_tcod_database_code              20005157
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 0.645011 0.644466 0.429847
C2 C 0.668584 0.758 0.382761
C3 C 0.869471 0.887055 0.370086
C4 C 1.0425 0.903087 0.403211
C5 C 1.01634 0.788438 0.450078
C6 C 0.816396 0.659237 0.463138
C7 C 0.480886 0.736899 0.344828
C8 C 0.348823 0.549134 0.276418
C9 C -0.212545 0.385369 0.218943
C10 C -0.188694 0.49918 0.17173
C11 C 0.0114271 0.624889 0.157586
C12 C 0.182322 0.639184 0.191242
C13 C 0.160479 0.52752 0.238793
C14 C -0.0410676 0.39902 0.251417
C15 C -0.578759 0.540766 0.0703922
C16 C -0.590843 0.688456 0.0479565
C17 C -0.418462 0.903958 0.0688115
C18 C -0.228905 0.975598 0.114141
C19 C -0.211048 0.834822 0.1371
C20 C -0.383488 0.613455 0.115432
C21 C -0.767804 0.314389 0.0480683
H1 H 0.490997 0.543789 0.440955
H2 H 0.893933 0.978056 0.334169
H3 H 0.797319 0.571525 0.499704
H4 H 0.537697 0.885129 0.332979
H5 H 0.374554 0.71327 0.378236
H6 H 0.455333 0.573158 0.243015
H7 H 0.292762 0.401043 0.288298
H8 H -0.366947 0.286323 0.229965
H9 H 0.0318199 0.707012 0.119138
H10 H 0.335401 0.73675 0.179138
H11 H -0.0643982 0.308383 0.287513
H12 H -0.513624 0.322163 0.125371
H13 H -0.740348 0.629061 0.013737
H14 H -0.430831 1.01521 0.0509357
H15 H -0.0932205 1.14468 0.132357
H16 H -0.0645867 0.895004 0.173368
H17 H -1.04853 0.115281 -0.00771207
N1 N -0.370352 0.470725 0.137928
O1 O -0.783363 0.172355 0.0675403
O2 O -0.93586 0.267356 0.00193487
CL1 Cl 1.28929 1.06868 0.385009
CL2 Cl 1.22791 0.803309 0.493067
