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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/20/00/51/20005151.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_20005151
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                94.5359
_cell_angle_beta                 111.915
_cell_angle_gamma                91.6969
_cell_formula_units_Z            2
_cell_length_a                   6.4856
_cell_length_b                   18.4177
_cell_length_c                   8.5513
_cell_volume                     942.739
_cod_data_source_file            XXIII-1_Mohamed.cif
_cod_data_source_block           XXIII_Conf1_RANK-83_Mohamed_480.res
_cod_original_cell_volume        942.742
_tcod_database_code              20005151
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 -0.00940371 0.565454 0.228873
C2 C -0.178483 0.582586 0.287736
C3 C -0.293871 0.525356 0.324794
C4 C -0.243014 0.453002 0.304024
C5 C -0.0737353 0.436745 0.244934
C6 C 0.0425852 0.49352 0.207643
C7 C -0.240063 0.660484 0.305813
C8 C -0.414745 0.683732 0.13973
C9 C -0.705633 0.850522 0.228692
C10 C -0.57967 0.908468 0.2032
C11 C -0.402917 0.892006 0.151981
C12 C -0.352017 0.819805 0.131524
C13 C -0.475645 0.761696 0.157909
C14 C -0.654584 0.778631 0.205463
C15 C -0.620524 1.11243 0.251922
C16 C -0.487537 1.17828 0.309429
C17 C -0.258332 1.17906 0.389625
C18 C -0.158191 1.11232 0.41561
C19 C -0.283668 1.04651 0.360247
C20 C -0.517542 1.04433 0.275085
C21 C -0.86362 1.1145 0.171198
H1 H 0.0837468 0.608859 0.19983
H2 H -0.425238 0.536586 0.371357
H3 H 0.17412 0.480626 0.162572
H4 H -0.0907612 0.697651 0.344695
H5 H -0.306094 0.667635 0.40637
H6 H -0.348442 0.676451 0.0392519
H7 H -0.563897 0.646481 0.100806
H8 H -0.843834 0.862488 0.267134
H9 H -0.309128 0.935414 0.12418
H10 H -0.215064 0.808449 0.0909074
H11 H -0.755612 0.734825 0.225315
H12 H -0.812468 0.986096 0.180966
H13 H -0.569707 1.22905 0.289915
H14 H -0.158706 1.23033 0.432935
H15 H 0.0209458 1.11168 0.481579
H16 H -0.202758 0.995771 0.385443
H17 H -1.09685 1.17605 0.0957251
N1 N -0.645932 0.979694 0.220239
O1 O -0.999092 1.06145 0.126374
O2 O -0.935585 1.18263 0.147802
CL1 Cl -0.393789 0.38434 0.353872
CL2 Cl -0.00296842 0.347108 0.217232
