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#$Date: 2023-12-20 17:44:51 +0200 (Wed, 20 Dec 2023) $
#$Revision: 3024 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/68/20006876.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_20006876
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)= 1.84625E+00 E(coul)=-7.73780E+00 E(vdW)= 4.37773E+00 Density= 1.40119           
;
_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                 66.21
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.162
_cell_length_b                   8.847
_cell_length_c                   37.811
_cell_volume                     2192.219
_cod_data_source_file            XXV-1_Dzyabchenko_00085__1.84625E_00.cif
_cod_data_source_block           00085_+1.84625E+00
_cod_original_sg_symbol_H-M      'P 21/n  '
_tcod_database_code              20006876
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 0.65886 0.04995 0.32890
H0 0.68585 0.16619 0.31919
H0' 0.75828 0.02295 0.34328
N1 0.44778 0.03377 0.35584
C1 0.40277 -0.11984 0.36804
C2 0.23773 -0.15167 0.40264
H2 0.14784 -0.05934 0.41952
C3 0.19194 -0.29833 0.41533
H3 0.06373 -0.32037 0.44219
C4 0.31111 -0.41847 0.39414
C5 0.47513 -0.38542 0.36000
H5 0.56912 -0.47633 0.34305
C6 0.52212 -0.23783 0.34643
C7 0.70374 -0.20536 0.30874
H7a 0.84465 -0.22590 0.31236
H7b 0.70317 -0.28117 0.28630
N1' 0.70640 -0.04932 0.29590
C1' 0.57205 -0.02232 0.27705
C2' 0.63184 -0.06480 0.23856
H2' 0.77879 -0.11684 0.22379
C3' 0.50664 -0.03884 0.21954
H3' 0.55596 -0.07249 0.18976
C4' 0.31813 0.03235 0.23816
C5' 0.26107 0.07481 0.27626
H5' 0.11584 0.12954 0.29131
C6' 0.38455 0.04755 0.29614
C7' 0.31718 0.09574 0.33807
H7a' 0.32079 0.21830 0.33979
H7b' 0.16113 0.06099 0.35470
C8 0.26119 -0.57911 0.40842
H8a 0.20716 -0.58475 0.43967
H8b 0.39382 -0.65170 0.39611
H8c 0.14225 -0.62585 0.40075
C8' 0.18238 0.06172 0.21696
H8a' 0.19216 -0.02977 0.19712
H8b' 0.22485 0.16543 0.20034
H8c' 0.02358 0.07165 0.23698
C1D 0.10626 -0.76558 0.02343
C2D 0.07159 -0.61247 0.02971
C3D -0.09529 -0.56442 0.06208
C4D -0.22448 -0.66900 0.08759
C5D -0.18374 -0.82123 0.08012
C6D -0.01930 -0.87284 0.04824
C7D -0.12935 -0.39838 0.06820
H2D 0.17138 -0.53159 0.01001
H4D -0.35377 -0.63368 0.11267
H6D 0.00983 -0.99111 0.04294
O1D -0.02190 -0.30585 0.04697
O2D -0.29203 -0.36485 0.09979
H*1D -0.30517 -0.25820 0.10202
N1D 0.28600 -0.81759 -0.01140
O11D 0.39795 -0.72285 -0.03113
O12D 0.30546 -0.95030 -0.01715
N2D -0.32254 -0.93397 0.10766
O21D -0.46049 -0.88603 0.13542
O22D -0.28630 -1.06435 0.10012
