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#$Date: 2023-12-20 17:42:16 +0200 (Wed, 20 Dec 2023) $
#$Revision: 2997 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/68/20006849.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_20006849
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)= 1.39763E+00 E(coul)=-1.10863E+01 E(vdW)= 7.02139E+00 Density= 1.38153           
;
_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                 59.47
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.297
_cell_length_b                   6.085
_cell_length_c                   27.732
_cell_volume                     2223.486
_cod_data_source_file            XXV-1_Dzyabchenko_00058__1.39763E_00.cif
_cod_data_source_block           00058_+1.39763E+00
_cod_original_sg_symbol_H-M      'P 21/n  '
_tcod_database_code              20006849
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 -0.21635 1.34831 0.41989
H0 -0.23893 1.36036 0.38878
H0' -0.26201 1.46172 0.45353
N1 -0.23401 1.12579 0.44151
C1 -0.20077 1.09967 0.48093
C2 -0.24089 0.93022 0.52005
H2 -0.29648 0.82276 0.51978
C3 -0.21113 0.90239 0.55889
H3 -0.24318 0.77039 0.58879
C4 -0.14111 1.04472 0.56052
C5 -0.10233 1.21296 0.52174
H5 -0.04787 1.32466 0.52202
C6 -0.13050 1.24184 0.48160
C7 -0.08638 1.42871 0.43953
H7a -0.11638 1.58463 0.46071
H7b -0.00480 1.43517 0.42111
N1' -0.11039 1.40854 0.39501
C1' -0.04679 1.25667 0.35202
C2' 0.05017 1.32166 0.31080
H2' 0.07495 1.48575 0.31221
C3' 0.11273 1.17981 0.26855
H3' 0.18738 1.23351 0.23708
C4' 0.08015 0.96866 0.26554
C5' -0.01638 0.90657 0.30645
H5' -0.04318 0.74402 0.30515
C6' -0.08026 1.04686 0.34999
C7' -0.18607 0.97338 0.39434
H7a' -0.23409 0.96089 0.37604
H7b' -0.18308 0.81149 0.40964
C8 -0.10941 1.01483 0.60361
H8a -0.14434 1.13790 0.63641
H8b -0.02785 1.02877 0.58476
H8c -0.13195 0.85465 0.62349
C8' 0.14898 0.81441 0.21877
H8a' 0.19640 0.90371 0.18013
H8b' 0.10563 0.69428 0.21070
H8c' 0.19911 0.72576 0.22898
C1D 0.01317 0.31602 0.12619
C2D 0.01880 0.45802 0.08589
C3D -0.03801 0.65011 0.10276
C4D -0.09924 0.69769 0.15921
C5D -0.10249 0.55058 0.19810
C6D -0.04703 0.35826 0.18278
C7D -0.03057 0.80075 0.05839
H2D 0.06611 0.42134 0.04226
H4D -0.14348 0.84515 0.17287
H6D -0.05050 0.24636 0.21347
O1D 0.02104 0.76514 0.00973
O2D -0.08756 0.97851 0.07891
H*1D -0.07951 1.06700 0.04875
N1D 0.07438 0.10913 0.10818
O11D 0.12013 0.06888 0.05937
O12D 0.07334 -0.00190 0.14387
N2D -0.16849 0.60179 0.25898
O21D -0.20997 0.77588 0.27101
O22D -0.17539 0.46516 0.29151
