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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/20/00/51/20005166.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_20005166
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                88.7596
_cell_angle_beta                 134.139
_cell_angle_gamma                97.5395
_cell_formula_units_Z            2
_cell_length_a                   12.4945
_cell_length_b                   12.2631
_cell_length_c                   9.4567
_cell_volume                     1025.903
_cod_data_source_file            XXIII-1_Mohamed.cif
_cod_data_source_block           XXIII_Conf2_RANK-98_Mohamed_228.res
_cod_original_cell_volume        1025.9
_tcod_database_code              20005166
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 0.24528 0.833825 -0.0472928
C2 C 0.269904 0.758601 -0.128144
C3 C 0.144031 0.692991 -0.302653
C4 C -0.0024861 0.701753 -0.394736
C5 C -0.0252624 0.777409 -0.312244
C6 C 0.0997098 0.843244 -0.137889
C7 C 0.427719 0.750699 -0.0335268
C8 C 0.481197 0.832772 -0.108167
C9 C 0.911956 0.880596 0.25543
C10 C 0.936472 0.805195 0.174173
C11 C 0.810198 0.741073 -0.00369897
C12 C 0.664839 0.75083 -0.0932563
C13 C 0.639354 0.825208 -0.0124985
C14 C 0.766001 0.890443 0.162743
C15 C 1.29699 0.7345 0.353058
C16 C 1.36214 0.644205 0.367332
C17 C 1.28837 0.536459 0.316221
C18 C 1.14625 0.517632 0.251386
C19 C 1.07854 0.604442 0.234951
C20 C 1.15035 0.715308 0.282546
C21 C 1.38138 0.847137 0.413465
H1 H 0.341035 0.885465 0.0887625
H2 H 0.158806 0.633465 -0.369045
H3 H 0.0814084 0.901361 -0.0742319
H4 H 0.432691 0.666546 -0.0631105
H5 H 0.507696 0.766844 0.127668
H6 H 0.401199 0.816418 -0.269394
H7 H 0.475627 0.916893 -0.0791902
H8 H 1.00864 0.931272 0.392232
H9 H 0.82555 0.685728 -0.0742686
H10 H 0.568883 0.700659 -0.231466
H11 H 0.750359 0.949867 0.228529
H12 H 1.15779 0.876266 0.331186
H13 H 1.47306 0.661091 0.420635
H14 H 1.34034 0.468017 0.328079
H15 H 1.08782 0.433579 0.214616
H16 H 0.970333 0.587472 0.188964
H17 H 1.55766 0.930766 0.5021
N1 N 1.08606 0.802856 0.269029
O1 O 1.34235 0.931951 0.421322
O2 O 1.51382 0.852956 0.464276
CL1 Cl -0.154361 0.616475 -0.612174
CL2 Cl -0.206348 0.791432 -0.421359
