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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/20/00/51/20005113.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_20005113
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                64.3989
_cell_angle_beta                 78.0514
_cell_angle_gamma                99.3629
_cell_formula_units_Z            2
_cell_length_a                   7.1479
_cell_length_b                   18.7579
_cell_length_c                   8.505
_cell_volume                     964.149
_cod_data_source_file            XXIII-1_Mohamed.cif
_cod_data_source_block           XXIII_Conf1_RANK-45_Mohamed_106.res
_tcod_database_code              20005113
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 0.536881 0.981412 0.218639
C2 C 0.68665 0.95454 0.291337
C3 C 0.79934 1.00388 0.343054
C4 C 0.764509 1.07796 0.323182
C5 C 0.614429 1.10402 0.250146
C6 C 0.500975 1.05516 0.198165
C7 C 0.730199 0.875727 0.30833
C8 C 0.880563 0.888926 0.131149
C9 C 1.11705 0.711635 0.231527
C10 C 0.994972 0.659125 0.192059
C11 C 0.838343 0.683704 0.127371
C12 C 0.803447 0.757563 0.107836
C13 C 0.923498 0.810032 0.148203
C14 C 1.08195 0.785764 0.208883
C15 C 1.00117 0.451207 0.231826
C16 C 0.872847 0.373969 0.283494
C17 C 0.668636 0.35437 0.360581
C18 C 0.589526 0.412904 0.389611
C19 C 0.711133 0.489573 0.339954
C20 C 0.919669 0.511609 0.257694
C21 C 1.21738 0.468301 0.154632
H1 H 0.446355 0.944123 0.178092
H2 H 0.916038 0.984856 0.400621
H3 H 0.3844 1.0755 0.142368
H4 H 0.591381 0.83003 0.340773
H5 H 0.789824 0.848947 0.422779
H6 H 0.82071 0.91582 0.0167703
H7 H 1.01927 0.934713 0.0986561
H8 H 1.23964 0.693632 0.280381
H9 H 0.747262 0.646153 0.0881729
H10 H 0.681865 0.77544 0.0565894
H11 H 1.17946 0.825403 0.239667
H12 H 1.19132 0.590655 0.173165
H13 H 0.938405 0.32946 0.261992
H14 H 0.57223 0.29457 0.399386
H15 H 0.430165 0.398123 0.453631
H16 H 0.646795 0.532923 0.367817
H17 H 1.41574 0.426349 0.0779861
N1 N 1.04371 0.587063 0.208657
O1 O 1.34615 0.530507 0.116168
O2 O 1.27107 0.407567 0.126915
CL1 Cl 0.91085 1.13618 0.39184
CL2 Cl 0.564294 1.19611 0.222943
