#------------------------------------------------------------------------------
#$Date: 2023-12-18 11:36:10 +0200 (Mon, 18 Dec 2023) $
#$Revision: 2000 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/51/20005119.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_20005119
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                115.602
_cell_angle_beta                 101.948
_cell_angle_gamma                99.3618
_cell_formula_units_Z            2
_cell_length_a                   7.1482
_cell_length_b                   18.7579
_cell_length_c                   8.5045
_cell_volume                     964.134
_cod_data_source_file            XXIII-1_Mohamed.cif
_cod_data_source_block           XXIII_Conf1_RANK-51_Mohamed_169.res
_cod_original_cell_volume        964.126
_tcod_database_code              20005119
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 0.9631 0.518588 0.218627
C2 C 0.813359 0.545469 0.291344
C3 C 0.70068 0.496122 0.343069
C4 C 0.735507 0.422049 0.323188
C5 C 0.88558 0.395984 0.250139
C6 C 0.999019 0.444838 0.19815
C7 C 0.769798 0.624267 0.308329
C8 C 0.61944 0.611073 0.131146
C9 C 0.382945 0.788366 0.231536
C10 C 0.505028 0.840875 0.192057
C11 C 0.66163 0.816295 0.127358
C12 C 0.696536 0.742434 0.107822
C13 C 0.576494 0.689966 0.1482
C14 C 0.418068 0.714238 0.208905
C15 C 0.498822 1.04879 0.231833
C16 C 0.627125 1.12603 0.283481
C17 C 0.831318 1.14562 0.360577
C18 C 0.910441 1.0871 0.389604
C19 C 0.788837 1.01042 0.339946
C20 C 0.580313 0.988386 0.257692
C21 C 0.282615 1.0317 0.154648
H1 H 1.05362 0.555871 0.178062
H2 H 0.583992 0.515158 0.400652
H3 H 1.11557 0.424499 0.142342
H4 H 0.908614 0.669972 0.340764
H5 H 0.710183 0.651055 0.422796
H6 H 0.679268 0.584178 0.0167469
H7 H 0.480728 0.565286 0.0986595
H8 H 0.260383 0.806376 0.280412
H9 H 0.752715 0.853845 0.0881491
H10 H 0.818102 0.724553 0.0565641
H11 H 0.320562 0.6746 0.239692
H12 H 0.308682 0.90935 0.173178
H13 H 0.561568 1.17054 0.261994
H14 H 0.927722 1.20542 0.399368
H15 H 1.06979 1.10188 0.453611
H16 H 0.853179 0.967078 0.36781
H17 H 0.08425 1.07366 0.0780048
N1 N 0.456291 0.912935 0.208667
O1 O 0.153853 0.969494 0.116181
O2 O 0.228917 1.09243 0.126928
CL1 Cl 0.589193 0.363831 0.391866
CL2 Cl 0.935716 0.303891 0.222935
