#------------------------------------------------------------------------------
#$Date: 2023-12-18 11:32:29 +0200 (Mon, 18 Dec 2023) $
#$Revision: 1994 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/48/20004846.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_20004846
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            'C24 H22 N4 O6'
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90.0
_cell_angle_beta                 17.328001
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   26.212
_cell_length_b                   16.856
_cell_length_c                   16.418
_cell_volume                     2160.529
_cod_data_source_file            XXV-1_Hofmann.cif
_cod_data_source_block           78_E-871.511_____d_____1.42
_cod_original_cell_volume        2160.5286
_cod_original_sg_symbol_H-M      'P 21/c'
_tcod_database_code              20004846
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,1/2+y,1/2-z
3 -x,-y,-z
4 x,1/2-y,1/2+z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N1 N 1.59748 1.31477 1.32594
N2 N 1.48537 1.25744 1.62232
C3 C 1.62735 1.20287 1.40726
C4 C 1.63050 1.14372 1.46032
H5 H 1.53761 1.13926 1.63996
C6 C 1.76506 1.09099 1.25903
H7 H 1.76149 1.04858 1.30338
C8 C 1.90494 1.09765 0.99414
C9 C 1.89846 1.15575 0.94616
H10 H 1.99083 1.15975 0.76700
C11 C 1.76524 1.21027 1.14218
C12 C 1.76137 1.27265 1.08343
H13 H 1.78783 1.24835 0.99171
H14 H 1.84927 1.31090 0.96084
C15 C 1.47424 1.26880 1.46803
C16 C 1.48372 1.26863 1.36972
H17 H 1.57237 1.29882 1.20859
C18 C 1.36744 1.22840 1.50132
H19 H 1.37853 1.22701 1.42613
C20 C 1.23042 1.18770 1.74709
C21 C 1.22409 1.18886 1.84003
H22 H 1.13267 1.16094 2.00591
C23 C 1.34189 1.22787 1.70871
C24 C 1.33371 1.22495 1.81317
H25 H 1.23312 1.25260 1.98440
H26 H 1.32294 1.17045 1.84598
C27 C 1.53349 1.32972 1.50554
H28 H 1.43535 1.36383 1.65157
H29 H 1.62016 1.35689 1.40410
C30 C 2.05719 1.04316 0.76636
H31 H 2.15866 1.07343 0.62288
H32 H 2.07013 1.01595 0.69564
H33 H 2.03992 1.00507 0.83547
C34 C 1.10064 1.14346 1.89244
H35 H 1.01091 1.12283 2.06307
H36 H 1.15671 1.10043 1.77937
H37 H 1.05278 1.17927 1.92605
O38 O 1.31363 1.06283 2.22893
O39 O 1.53915 1.00071 1.83077
O40 O 0.87895 1.16623 2.70656
O41 O 0.88799 1.13759 2.56544
O42 O 1.53951 0.93620 1.54385
O43 O 1.30058 0.94139 1.84240
N44 N 0.94359 1.13345 2.54942
N45 N 1.39101 0.95696 1.76290
C46 C 1.31600 1.03899 2.08406
C47 C 1.16750 1.08280 2.29860
C48 C 1.09860 1.08622 2.32630
C49 C 1.16860 1.04639 2.15380
C50 C 1.31452 1.00261 1.94648
C51 C 1.39132 0.99862 1.90490
C52 C 1.39175 1.03434 2.05131
H53 H 1.59063 1.00136 1.80832
H54 H 1.11275 1.11066 2.42603
H55 H 1.12112 1.05034 2.17155
H56 H 1.49254 0.96780 1.75932
