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#$Date: 2023-12-20 17:41:56 +0200 (Wed, 20 Dec 2023) $
#$Revision: 2993 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/68/20006845.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_20006845
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)= 1.37204E+00 E(coul)=-6.62887E+00 E(vdW)= 1.95290E+00 Density= 1.45230           
;
_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                 63.67
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.804
_cell_length_b                   14.412
_cell_length_c                   16.703
_cell_volume                     2115.209
_cod_data_source_file            XXV-1_Dzyabchenko_00054__1.37204E_00.cif
_cod_data_source_block           00054_+1.37204E+00
_cod_original_sg_symbol_H-M      'P 21/n  '
_tcod_database_code              20006845
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 0.24827 0.41790 0.02782
H0 0.23615 0.47329 -0.01235
H0' 0.36816 0.40888 0.00940
N1 0.16846 0.44344 0.12129
C1 0.17549 0.37028 0.17714
C2 0.15427 0.39071 0.26341
H2 0.13340 0.46152 0.28602
C3 0.16195 0.32188 0.31839
H3 0.14532 0.33923 0.38483
C4 0.19310 0.23025 0.28873
C5 0.21488 0.21094 0.20286
H5 0.23860 0.14062 0.17850
C6 0.20543 0.27949 0.14668
C7 0.23000 0.25589 0.05254
H7a 0.34910 0.23917 0.01135
H7b 0.16463 0.19500 0.05347
N1' 0.18865 0.33236 0.01016
C1' 0.02871 0.33972 0.03745
C2' -0.03980 0.28067 -0.00003
H2' 0.02972 0.23080 -0.04909
C3' -0.19325 0.28678 0.02425
H3' -0.24388 0.24048 -0.00562
C4' -0.28352 0.35297 0.08605
C5' -0.21411 0.41152 0.12234
H5' -0.28152 0.46304 0.17045
C6' -0.05933 0.40551 0.09951
C7' 0.01350 0.47102 0.14068
H7a' 0.01762 0.54076 0.11488
H7b' -0.05465 0.47445 0.21235
C8 0.20252 0.15514 0.34920
H8a 0.31395 0.15410 0.34835
H8b 0.18236 0.08716 0.32882
H8c 0.11889 0.16608 0.41793
C8' -0.45167 0.35992 0.11192
H8a' -0.47875 0.42523 0.08981
H8b' -0.51884 0.35558 0.18370
H8c' -0.48832 0.30448 0.08185
C1D 0.25232 -0.15506 -0.20900
C2D 0.33362 -0.12905 -0.16311
C3D 0.28872 -0.05047 -0.10956
C4D 0.16421 0.00077 -0.10254
C5D 0.08621 -0.02793 -0.14975
C6D 0.12775 -0.10565 -0.20355
C7D 0.37848 -0.02385 -0.06067
H2D 0.42985 -0.16862 -0.16850
H4D 0.12822 0.06152 -0.06151
H6D 0.06601 -0.12680 -0.23959
O1D 0.48555 -0.06609 -0.06516
O2D 0.32629 0.05185 -0.01170
H*1D 0.38788 0.06500 0.01750
N1D 0.30038 -0.23965 -0.26676
O11D 0.42155 -0.27188 -0.28248
O12D 0.21433 -0.26930 -0.29323
N2D -0.04830 0.02710 -0.14214
O21D -0.09447 0.08600 -0.08628
O22D -0.10059 0.00851 -0.19235
