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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/20/00/51/20005129.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_20005129
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                68.0908
_cell_angle_beta                 85.4814
_cell_angle_gamma                91.7054
_cell_formula_units_Z            2
_cell_length_a                   18.4167
_cell_length_b                   6.4856
_cell_length_c                   8.5504
_cell_volume                     942.648
_cod_data_source_file            XXIII-1_Mohamed.cif
_cod_data_source_block           XXIII_Conf1_RANK-61_Mohamed_313.res
_tcod_database_code              20005129
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 0.0654553 0.990578 0.271109
C2 C 0.0825808 0.821483 0.212252
C3 C 0.0253321 0.706097 0.175183
C4 C -0.0470178 0.756951 0.195958
C5 C -0.0632628 0.926241 0.255051
C6 C -0.00647347 1.04256 0.292344
C7 C 0.160474 0.759905 0.194172
C8 C 0.183736 0.585248 0.360259
C9 C 0.350512 0.294339 0.271302
C10 C 0.408462 0.420305 0.296792
C11 C 0.39201 0.597067 0.348016
C12 C 0.319817 0.647982 0.368475
C13 C 0.261696 0.524337 0.342087
C14 C 0.278616 0.345395 0.294521
C15 C 0.612435 0.379445 0.248089
C16 C 0.678287 0.512426 0.190577
C17 C 0.679065 0.741623 0.110384
C18 C 0.612328 0.841763 0.0843914
C19 C 0.546509 0.716293 0.139747
C20 C 0.544327 0.482423 0.224914
C21 C 0.614495 0.13636 0.328805
H1 H 0.108878 1.08372 0.300159
H2 H 0.0365545 0.574715 0.128628
H3 H -0.019354 1.1741 0.337414
H4 H 0.197652 0.909197 0.155288
H5 H 0.167604 0.69385 0.0936125
H6 H 0.176476 0.651559 0.46075
H7 H 0.146483 0.436096 0.399178
H8 H 0.362457 0.156137 0.232854
H9 H 0.435442 0.69086 0.375823
H10 H 0.308474 0.784931 0.409096
H11 H 0.234805 0.24436 0.274674
H12 H 0.486095 0.187514 0.319032
H13 H 0.729055 0.430261 0.210094
H14 H 0.730341 0.84124 0.0670625
H15 H 0.611681 1.02089 0.0184109
H16 H 0.495765 0.797192 0.114547
H17 H 0.676057 -0.0968665 0.404287
N1 N 0.47969 0.354048 0.279755
O1 O 0.561451 0.00089634 0.373626
O2 O 0.682645 0.0643988 0.352201
CL1 Cl -0.115701 0.606172 0.146099
CL2 Cl -0.152894 0.997012 0.282754
