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#$Date: 2023-12-20 17:45:41 +0200 (Wed, 20 Dec 2023) $
#$Revision: 3034 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/68/20006886.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_20006886
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)= 1.92717E+00 E(coul)=-9.76685E+00 E(vdW)= 6.05325E+00 Density= 1.39046           
;
_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                 118.45
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   41.513
_cell_length_b                   6.054
_cell_length_c                   9.998
_cell_volume                     2209.244
_cod_data_source_file            XXV-1_Dzyabchenko_00095__1.92717E_00.cif
_cod_data_source_block           00095_+1.92717E+00
_cod_original_sg_symbol_H-M      'P 21/n  '
_tcod_database_code              20006886
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 0.43064 -0.61432 0.31033
H0 0.45212 -0.62779 0.42706
H0' 0.40881 -0.72707 0.29392
N1 0.41682 -0.38984 0.28250
C1 0.38952 -0.36184 0.12738
C2 0.36432 -0.19007 0.08898
H2 0.36594 -0.08227 0.17753
C3 0.33749 -0.16039 -0.05914
H3 0.31827 -0.02660 -0.08630
C4 0.33457 -0.30313 -0.17405
C5 0.35957 -0.47368 -0.13441
H5 0.35795 -0.58574 -0.22123
C6 0.38723 -0.50446 0.01457
C7 0.41430 -0.69385 0.05434
H7a 0.40045 -0.84979 0.04564
H7b 0.42485 -0.70081 -0.02591
N1' 0.44490 -0.67550 0.20841
C1' 0.47270 -0.52441 0.22120
C2' 0.49818 -0.59108 0.17608
H2' 0.49640 -0.75586 0.13281
C3' 0.52548 -0.45004 0.18853
H3' 0.54492 -0.50504 0.15308
C4' 0.52859 -0.23805 0.24841
C5' 0.50330 -0.17431 0.29365
H5' 0.50506 -0.01108 0.33981
C6' 0.47517 -0.31374 0.27993
C7' 0.44779 -0.23843 0.33082
H7a' 0.46125 -0.22680 0.45420
H7b' 0.43766 -0.07508 0.28679
C8 0.30481 -0.27054 -0.33611
H8a 0.27801 -0.30799 -0.34774
H8b 0.30898 -0.37632 -0.41398
H8c 0.30411 -0.10079 -0.37258
C8' 0.55876 -0.08440 0.26257
H8a' 0.56763 0.02287 0.36096
H8b' 0.54973 0.01950 0.16281
H8c' 0.58258 -0.17633 0.27590
C1D -0.29856 0.07594 -0.26504
C2D -0.28132 0.16459 -0.12040
C3D -0.29372 0.36449 -0.09414
C4D -0.32295 0.47254 -0.21166
C5D -0.33937 0.37748 -0.35470
C6D -0.32775 0.17912 -0.38473
C7D -0.27463 0.45672 0.06316
H2D -0.25874 0.08116 -0.02953
H4D -0.33282 0.62677 -0.19316
H6D -0.34080 0.10805 -0.49617
O1D -0.24955 0.36867 0.16630
O2D -0.28855 0.64719 0.07582
H*1D -0.27529 0.69679 0.17792
N1D -0.28519 -0.13938 -0.29351
O11D -0.26079 -0.22823 -0.18719
O12D -0.29982 -0.20783 -0.42064
N2D -0.37076 0.49442 -0.48154
O21D -0.37711 0.67782 -0.45740
O22D -0.38736 0.39717 -0.59841
