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#$Date: 2023-12-20 17:43:25 +0200 (Wed, 20 Dec 2023) $
#$Revision: 3009 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/68/20006861.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_20006861
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)= 1.57853E+00 E(coul)=-1.04166E+01 E(vdW)= 6.12884E+00 Density= 1.37275           
;
_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                 40.72
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.192
_cell_length_b                   31.330
_cell_length_c                   10.743
_cell_volume                     2237.869
_cod_data_source_file            XXV-1_Dzyabchenko_00070__1.57853E_00.cif
_cod_data_source_block           00070_+1.57853E+00
_cod_original_sg_symbol_H-M      'P 21/n  '
_tcod_database_code              20006861
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 -0.94623 0.36259 1.20872
H0 -0.92585 0.39483 1.22810
H0' -1.10555 0.35544 1.32316
N1 -0.86843 0.35988 1.02697
C1 -0.88375 0.31726 0.99134
C2 -0.88424 0.31040 0.86359
H2 -0.87359 0.33748 0.79474
C3 -0.90089 0.26977 0.82791
H3 -0.90112 0.26519 0.72871
C4 -0.92029 0.23455 0.92054
C5 -0.92088 0.24179 1.04781
H5 -0.93502 0.21509 1.12070
C6 -0.90135 0.28263 1.08374
C7 -0.90258 0.28949 1.22468
H7a -1.05252 0.28353 1.36894
H7b -0.80236 0.26701 1.19746
N1' -0.84430 0.33286 1.21734
C1' -0.63186 0.33989 1.06310
C2' -0.51569 0.32587 1.07943
H2' -0.58906 0.31010 1.20868
C3' -0.31112 0.33257 0.93410
H3' -0.22418 0.32150 0.94977
C4' -0.21551 0.35403 0.76806
C5' -0.33247 0.36801 0.75402
H5' -0.26202 0.38455 0.62688
C6' -0.53935 0.36100 0.89855
C7' -0.66370 0.37681 0.87856
H7a' -0.67260 0.41145 0.88730
H7b' -0.59178 0.36821 0.73998
C8 -0.93980 0.19008 0.88150
H8a -1.07614 0.18692 0.92458
H8b -0.94474 0.16627 0.95817
H8c -0.81375 0.18250 0.73046
C8' 0.00889 0.36158 0.60997
H8a' 0.05313 0.37792 0.66304
H8b' 0.05761 0.38089 0.49685
H8c' 0.09102 0.33163 0.54751
C1D 0.75514 -0.04276 -0.38976
C2D 0.55699 -0.03110 -0.26499
C3D 0.47087 -0.03692 -0.31956
C4D 0.58275 -0.05417 -0.49660
C5D 0.78073 -0.06538 -0.61689
C6D 0.87096 -0.06002 -0.56717
C7D 0.25651 -0.02407 -0.18213
H2D 0.47044 -0.01777 -0.12815
H4D 0.51843 -0.05885 -0.54069
H6D 1.02439 -0.06888 -0.66214
O1D 0.15646 -0.00923 -0.02959
O2D 0.18932 -0.03094 -0.24797
H*1D 0.05298 -0.02216 -0.15445
N1D 0.84827 -0.03651 -0.33135
O11D 0.73925 -0.02692 -0.16950
O12D 1.02552 -0.04147 -0.45065
N2D 0.90192 -0.08388 -0.80815
O21D 0.82900 -0.08336 -0.85709
O22D 1.06342 -0.09794 -0.89917
