#------------------------------------------------------------------------------
#$Date: 2023-12-18 11:36:10 +0200 (Mon, 18 Dec 2023) $
#$Revision: 2000 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/51/20005156.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_20005156
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                117.873
_cell_angle_beta                 66.4803
_cell_angle_gamma                97.9772
_cell_formula_units_Z            2
_cell_length_a                   21.0909
_cell_length_b                   7.3249
_cell_length_c                   8.1208
_cell_volume                     1015.121
_cod_data_source_file            XXIII-1_Mohamed.cif
_cod_data_source_block           XXIII_Conf2_RANK-88_Mohamed_286.res
_cod_original_cell_volume        1015.12
_tcod_database_code              20005156
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 0.0701412 0.284812 0.929292
C2 C 0.117235 0.214157 0.972164
C3 C 0.129916 0.0006305 0.88766
C4 C 0.0967919 -0.139259 0.763791
C5 C 0.0499163 -0.0662515 0.722166
C6 C 0.0368507 0.146716 0.805971
C7 C 0.15517 0.363921 1.10083
C8 C 0.223583 0.427605 0.976723
C9 C 0.281044 0.931469 1.31685
C10 C 0.328266 0.860417 1.3596
C11 C 0.342414 0.646187 1.27104
C12 C 0.30877 0.508926 1.14809
C13 C 0.261205 0.578328 1.10584
C14 C 0.248576 0.792462 1.1915
C15 C 0.429602 1.14915 1.6899
C16 C 0.452038 1.1388 1.82724
C17 C 0.431186 0.98728 1.89121
C18 C 0.385858 0.843058 1.81862
C19 C 0.362899 0.848145 1.68296
C20 C 0.384561 0.998918 1.61237
C21 C 0.451923 1.31586 1.63024
H1 H 0.0590279 0.449917 0.993739
H2 H 0.165842 -0.0597382 0.918284
H3 H 0.00027697 0.202353 0.773898
H4 H 0.167021 0.295266 1.18039
H5 H 0.121746 0.503647 1.21694
H6 H 0.256997 0.287704 0.860833
H7 H 0.211695 0.495546 0.896578
H8 H 0.270011 1.09688 1.38323
H9 H 0.380873 0.587355 1.29431
H10 H 0.320876 0.343774 1.08047
H11 H 0.212471 0.851879 1.16029
H12 H 0.374622 1.13899 1.46116
H13 H 0.486259 1.2541 1.88313
H14 H 0.449064 0.981774 1.99695
H15 H 0.367651 0.725571 1.87023
H16 H 0.326625 0.73797 1.63294
H17 H 0.507703 1.54081 1.65609
N1 N 0.362067 1.00827 1.47899
O1 O 0.432456 1.35087 1.52324
O2 O 0.498058 1.43779 1.70514
CL1 Cl 0.115003 -0.40422 0.664396
CL2 Cl 0.00693513 -0.234846 0.568454
