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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/20/00/51/20005136.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_20005136
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                61.4233
_cell_angle_beta                 82.7403
_cell_angle_gamma                68.0915
_cell_formula_units_Z            2
_cell_length_a                   6.4857
_cell_length_b                   8.5506
_cell_length_c                   20.9062
_cell_volume                     942.684
_cod_data_source_file            XXIII-1_Mohamed.cif
_cod_data_source_block           XXIII_Conf1_RANK-68_Mohamed_370.res
_tcod_database_code              20005136
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 -0.00939906 0.205657 0.565464
C2 C -0.178492 0.129683 0.582577
C3 C -0.293879 0.149871 0.525322
C4 C -0.243013 0.242997 0.452975
C5 C -0.0737206 0.318311 0.43674
C6 C 0.0425928 0.298815 0.49353
C7 C -0.240082 0.0337011 0.660468
C8 C -0.414733 0.17652 0.683738
C9 C -0.70565 -0.0792032 0.8505
C10 C -0.579697 -0.111667 0.908461
C11 C -0.402931 -0.0439959 0.892015
C12 C -0.35202 0.048658 0.819823
C13 C -0.475655 0.0803951 0.761698
C14 C -0.654589 0.0159097 0.778611
C15 C -0.620566 -0.364351 1.11243
C16 C -0.487588 -0.487716 1.17829
C17 C -0.258401 -0.568679 1.17906
C18 C -0.15826 -0.527926 1.11232
C19 C -0.283722 -0.406759 1.04651
C20 C -0.517589 -0.31941 1.04433
C21 C -0.863655 -0.285683 1.11449
H1 H 0.0837504 0.191279 0.608877
H2 H -0.425261 0.0921035 0.536538
H3 H 0.174145 0.356769 0.48066
H4 H -0.090787 -0.0423504 0.697648
H5 H -0.306138 -0.0739692 0.667593
H6 H -0.348412 0.284266 0.676483
H7 H -0.563886 0.252701 0.64648
H8 H -0.843863 -0.12959 0.862449
H9 H -0.309138 -0.0596223 0.935448
H10 H -0.215058 0.100608 0.808485
H11 H -0.755626 0.0398824 0.734796
H12 H -0.812492 -0.167058 0.98609
H13 H -0.56977 -0.51896 1.22905
H14 H -0.158794 -0.66327 1.23033
H15 H 0.0208611 -0.593261 1.11168
H16 H -0.202818 -0.381214 0.99576
H17 H -1.09688 -0.271779 1.17605
N1 N -0.645961 -0.199935 0.979691
O1 O -0.999112 -0.187823 1.06145
O2 O -0.935615 -0.330443 1.18264
CL1 Cl -0.39379 0.261829 0.384295
CL2 Cl -0.00294568 0.43566 0.347107
