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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/20/00/51/20005164.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_20005164
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                111.501
_cell_angle_beta                 105.723
_cell_angle_gamma                105.156
_cell_formula_units_Z            2
_cell_length_a                   8.6778
_cell_length_b                   7.454
_cell_length_c                   19.2142
_cell_volume                     1018.795
_cod_data_source_file            XXIII-1_Mohamed.cif
_cod_data_source_block           XXIII_Conf2_RANK-96_Mohamed_202.res
_cod_original_cell_volume        1018.8
_tcod_database_code              20005164
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 0.159217 0.363779 0.508182
C2 C 0.30151 0.345416 0.556376
C3 C 0.311148 0.148777 0.529446
C4 C 0.183086 -0.0251632 0.456609
C5 C 0.0417684 -0.00424216 0.409058
C6 C 0.0308684 0.191434 0.435461
C7 C 0.444129 0.534002 0.634079
C8 C 0.591932 0.660687 0.618529
C9 C 0.851432 1.21967 0.796817
C10 C 0.994048 1.20105 0.845042
C11 C 1.00644 1.00507 0.817192
C12 C 0.877219 0.833194 0.744406
C13 C 0.733844 0.849884 0.696218
C14 C 0.724697 1.04721 0.723699
C15 C 1.37154 1.59671 1.04828
C16 C 1.47552 1.61508 1.12301
C17 C 1.43939 1.44985 1.14139
C18 C 1.29397 1.26124 1.0842
C19 C 1.18911 1.23735 1.00998
C20 C 1.22542 1.40242 0.989155
C21 C 1.41294 1.77829 1.03249
H1 H 0.147904 0.514452 0.527833
H2 H 0.4191 0.128429 0.565385
H3 H -0.0792665 0.206486 0.39856
H4 H 0.501614 0.48292 0.677629
H5 H 0.388132 0.63934 0.663858
H6 H 0.647983 0.555182 0.588846
H7 H 0.534184 0.711011 0.574716
H8 H 0.840952 1.3708 0.817373
H9 H 1.119 0.988509 0.851339
H10 H 0.890255 0.683363 0.723937
H11 H 0.616092 1.06643 0.687408
H12 H 1.15045 1.52163 0.913744
H13 H 1.5856 1.76369 1.16658
H14 H 1.52108 1.46697 1.19924
H15 H 1.261 1.13112 1.09812
H16 H 1.07523 1.09179 0.96774
H17 H 1.57188 2.05375 1.07386
N1 N 1.12251 1.3832 0.91618
O1 O 1.32633 1.78799 0.972677
O2 O 1.56141 1.94627 1.09152
CL1 Cl 0.203514 -0.266404 0.427094
CL2 Cl -0.122302 -0.217165 0.317478
