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#$Date: 2023-12-20 17:44:06 +0200 (Wed, 20 Dec 2023) $
#$Revision: 3016 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/68/20006868.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_20006868
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'
_chemical_name_systematic
;XXV: (cocrystal) P21/n,Z=4                                                               
Final list                                                                                
E(total)= 1.70789E+00 E(coul)=-7.59107E+00 E(vdW)= 7.24564E-01 Density= 1.43787           
;
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 84.64
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   27.933
_cell_length_b                   8.290
_cell_length_c                   9.267
_cell_volume                     2136.526
_cod_data_source_file            XXV-1_Dzyabchenko_00077__1.70789E_00.cif
_cod_data_source_block           00077_+1.70789E+00
_cod_original_sg_symbol_H-M      'P 21/n  '
_tcod_database_code              20006868
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2-x,1/2+y,1/2-z
3 -x,-y,-z
4 1/2+x,1/2-y,1/2+z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C0 0.07299 -0.20992 0.50057
H0 0.05628 -0.32104 0.46984
H0' 0.04507 -0.12911 0.54593
N1 0.10579 -0.24539 0.60870
C1 0.13039 -0.10288 0.64758
C2 0.15007 -0.09681 0.78016
H2 0.14617 -0.19993 0.85075
C3 0.17352 0.03936 0.82119
H3 0.18844 0.04151 0.92422
C4 0.17761 0.17528 0.73198
C5 0.15768 0.16818 0.60119
H5 0.16050 0.27146 0.53016
C6 0.13440 0.03057 0.55693
C7 0.11285 0.02675 0.41230
H7a 0.08154 0.10512 0.41680
H7b 0.13847 0.07269 0.32728
N1' 0.09792 -0.13523 0.37352
C1' 0.13664 -0.23473 0.31389
C2' 0.15411 -0.21556 0.16913
H2' 0.13787 -0.12613 0.10514
C3' 0.19102 -0.31073 0.10832
H3' 0.20395 -0.29396 -0.00385
C4' 0.21141 -0.43002 0.18950
C5' 0.19358 -0.44857 0.33267
H5' 0.20885 -0.53956 0.39777
C6' 0.15669 -0.35184 0.39665
C7' 0.13790 -0.37542 0.55451
H7a' 0.11819 -0.48845 0.56673
H7b' 0.16757 -0.38380 0.62140
C8 0.20316 0.32471 0.77819
H8a 0.17891 0.40211 0.84543
H8b 0.21760 0.39460 0.68529
H8c 0.23281 0.29359 0.84087
C8' 0.25160 -0.53529 0.12194
H8a' 0.24058 -0.66085 0.11965
H8b' 0.28302 -0.52831 0.18200
H8c' 0.26237 -0.49921 0.01095
C1D 0.07983 -0.59072 0.01834
C2D 0.06548 -0.43147 0.02845
C3D 0.04079 -0.36636 -0.08105
C4D 0.03082 -0.46029 -0.19835
C5D 0.04590 -0.61924 -0.20387
C6D 0.07050 -0.68774 -0.09696
C7D 0.02569 -0.19400 -0.06753
H2D 0.07318 -0.35882 0.11907
H4D 0.01181 -0.41178 -0.28362
H6D 0.08189 -0.81098 -0.10308
O1D 0.03363 -0.11022 0.03131
O2D 0.00248 -0.14407 -0.17732
H*1D -0.00609 -0.03421 -0.16232
N1D 0.10630 -0.66139 0.13611
O11D 0.09997 -0.60126 0.25310
O12D 0.13206 -0.77320 0.10518
N2D 0.03523 -0.72075 -0.33009
O21D 0.03001 -0.65307 -0.44105
O22D 0.03255 -0.86281 -0.31156
