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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/20/00/50/20005075.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_20005075
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                115.607
_cell_angle_beta                 101.946
_cell_angle_gamma                99.3612
_cell_formula_units_Z            2
_cell_length_a                   7.1487
_cell_length_b                   18.7577
_cell_length_c                   8.5039
_cell_volume                     964.090
_cod_data_source_file            XXIII-1_Mohamed.cif
_cod_data_source_block           XXIII_Conf1_RANK-7_Mohamed_303.res
_cod_original_cell_volume        964.094
_tcod_database_code              20005075
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 0.963093 0.518595 0.21863
C2 C 0.813341 0.545471 0.291348
C3 C 0.70068 0.496139 0.343077
C4 C 0.735517 0.42205 0.323191
C5 C 0.885578 0.395991 0.250143
C6 C 0.999015 0.444848 0.198151
C7 C 0.769791 0.62428 0.308346
C8 C 0.619447 0.611078 0.131144
C9 C 0.382946 0.788374 0.231546
C10 C 0.50501 0.84088 0.192058
C11 C 0.661626 0.816299 0.127363
C12 C 0.696522 0.742436 0.107828
C13 C 0.576494 0.689973 0.148199
C14 C 0.418065 0.714244 0.208903
C15 C 0.498794 1.0488 0.231844
C16 C 0.627074 1.12605 0.283515
C17 C 0.831257 1.14565 0.360607
C18 C 0.910371 1.08712 0.389636
C19 C 0.788786 1.01043 0.339972
C20 C 0.580285 0.988397 0.257712
C21 C 0.282606 1.0317 0.154657
H1 H 1.05361 0.555881 0.178068
H2 H 0.583989 0.515163 0.400657
H3 H 1.11557 0.424506 0.142344
H4 H 0.908586 0.669982 0.340785
H5 H 0.710164 0.651067 0.422819
H6 H 0.679277 0.584178 0.0167322
H7 H 0.480749 0.565288 0.0986461
H8 H 0.26038 0.80638 0.28042
H9 H 0.752692 0.853857 0.0881571
H10 H 0.818089 0.724559 0.0565547
H11 H 0.320573 0.674603 0.239695
H12 H 0.308674 0.909348 0.173181
H13 H 0.561518 1.17055 0.262009
H14 H 0.927646 1.20544 0.399406
H15 H 1.06971 1.10189 0.453649
H16 H 0.853129 0.967095 0.367835
H17 H 0.0842478 1.07366 0.0779994
N1 N 0.456268 0.912939 0.208679
O1 O 0.153859 0.969495 0.116177
O2 O 0.22891 1.09244 0.126935
CL1 Cl 0.589204 0.363832 0.391865
CL2 Cl 0.935727 0.303893 0.222927
