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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/20/00/50/20005069.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_20005069
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                122.924
_cell_angle_beta                 106.527
_cell_angle_gamma                79.3449
_cell_formula_units_Z            2
_cell_length_a                   16.9213
_cell_length_b                   9.912
_cell_length_c                   7.1479
_cell_volume                     964.067
_cod_data_source_file            XXIII-1_Mohamed.cif
_cod_data_source_block           XXIII_Conf1_RANK-1_Mohamed_81.res
_cod_original_cell_volume        964.072
_tcod_database_code              20005069
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 0.481403 0.200022 0.736905
C2 C 0.454527 0.245868 0.932507
C3 C 0.503866 0.346935 1.14626
C4 C 0.577945 0.401139 1.16564
C5 C 0.604005 0.354143 0.968566
C6 C 0.555154 0.253294 0.754281
C7 C 0.375726 0.184057 0.914246
C8 C 0.388919 0.0200664 0.900629
C9 C 0.211632 -0.0568237 1.06022
C10 C 0.15912 -0.148817 0.84614
C11 C 0.183702 -0.188935 0.649415
C12 C 0.257557 -0.134615 0.668843
C13 C 0.310029 -0.0417701 0.881729
C14 C 0.285756 -0.00533555 1.0766
C15 C -0.0487983 -0.316962 0.684188
C16 C -0.126032 -0.342548 0.530292
C17 C -0.145637 -0.285064 0.383559
C18 C -0.0871095 -0.197503 0.391998
C19 C -0.0104227 -0.170478 0.540645
C20 C 0.0116073 -0.230698 0.688961
C21 C -0.0317004 -0.377044 0.840322
H1 H 0.444118 0.122171 0.568541
H2 H 0.484849 0.385497 1.30152
H3 H 0.575486 0.21782 0.602239
H4 H 0.330017 0.17078 0.762142
H5 H 0.348936 0.271734 1.06155
H6 H 0.415815 -0.0674347 0.753296
H7 H 0.434707 0.0333707 1.05265
H8 H 0.19363 -0.0259495 1.21367
H9 H 0.146146 -0.265707 0.481558
H10 H 0.275431 -0.168015 0.513875
H11 H 0.325396 0.0650991 1.24454
H12 H 0.0906535 -0.236165 0.955147
H13 H -0.170545 -0.408552 0.529846
H14 H -0.205434 -0.306062 0.26615
H15 H -0.101889 -0.148275 0.281871
H16 H 0.0329163 -0.09928 0.547504
H17 H -0.0736494 -0.495639 0.920098
N1 N 0.0870602 -0.204262 0.83944
O1 O 0.030507 -0.353298 0.99284
O2 O -0.0924343 -0.465493 0.805576
CL1 Cl 0.636174 0.528037 1.43887
CL2 Cl 0.696099 0.419032 0.983328
