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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/20/00/51/20005150.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_20005150
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                68.085
_cell_angle_beta                 68.8712
_cell_angle_gamma                79.0549
_cell_formula_units_Z            2
_cell_length_a                   19.6832
_cell_length_b                   6.4857
_cell_length_c                   8.5513
_cell_volume                     942.750
_cod_data_source_file            XXIII-1_Mohamed.cif
_cod_data_source_block           XXIII_Conf1_RANK-82_Mohamed_203.res
_cod_original_cell_volume        942.75
_tcod_database_code              20005150
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 0.565447 0.00940619 0.163426
C2 C 0.582586 0.178478 0.205152
C3 C 0.52535 0.293866 0.299445
C4 C 0.452996 0.243005 0.351024
C5 C 0.436747 0.0737273 0.308194
C6 C 0.493521 -0.0425848 0.214127
C7 C 0.660483 0.240062 0.145338
C8 C 0.683723 0.414741 -0.0439911
C9 C 0.850518 0.705639 -0.12183
C10 C 0.908463 0.579676 -0.205257
C11 C 0.891997 0.402922 -0.240024
C12 C 0.819803 0.352022 -0.188281
C13 C 0.761687 0.475651 -0.10378
C14 C 0.778624 0.654584 -0.0731627
C15 C 1.11243 0.620533 -0.360513
C16 C 1.17828 0.487543 -0.368858
C17 C 1.17906 0.258348 -0.289438
C18 C 1.11232 0.158202 -0.196711
C19 C 1.04651 0.283679 -0.186256
C20 C 1.04432 0.517552 -0.269244
C21 C 1.1145 0.863625 -0.443302
H1 H 0.608856 -0.0837432 0.0909718
H2 H 0.536581 0.425236 0.334781
H3 H 0.480628 -0.174118 0.181942
H4 H 0.69765 0.090772 0.147045
H5 H 0.667624 0.306093 0.23874
H6 H 0.676452 0.348445 -0.137203
H7 H 0.646479 0.563902 -0.0456709
H8 H 0.862471 0.843839 -0.0953386
H9 H 0.935409 0.309136 -0.311233
H10 H 0.808449 0.215073 -0.217544
H11 H 0.734819 0.75561 -0.00949881
H12 H 0.986094 0.812469 -0.305134
H13 H 1.22905 0.569726 -0.439139
H14 H 1.23033 0.158725 -0.297398
H15 H 1.11168 -0.0209245 -0.130095
H16 H 0.995764 0.202768 -0.11032
H17 H 1.17605 1.09686 -0.580323
N1 N 0.979688 0.645932 -0.259449
O1 O 1.06145 0.999097 -0.435079
O2 O 1.18263 0.935595 -0.534827
CL1 Cl 0.384336 0.393773 0.469535
CL2 Cl 0.34711 0.00295652 0.370126
