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#$Date: 2023-12-20 17:39:10 +0200 (Wed, 20 Dec 2023) $
#$Revision: 2963 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/68/20006815.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_20006815
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)= 5.62192E-01 E(coul)=-7.87211E+00 E(vdW)= 2.69007E+00 Density= 1.40822           
;
_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                 112.12
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.762
_cell_length_b                   41.197
_cell_length_c                   7.364
_cell_volume                     2181.475
_cod_data_source_file            XXV-1_Dzyabchenko_00022__5.62192E-01.cif
_cod_data_source_block           00022_+5.62192E-01
_cod_original_sg_symbol_H-M      'P 21/n  '
_tcod_database_code              20006815
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 0.97749 0.15360 0.18434
H0 1.11469 0.16078 0.28413
H0' 0.99206 0.13320 0.09851
N1 0.86788 0.14402 0.29711
C1 0.68245 0.13576 0.17081
C2 0.57621 0.11582 0.24076
H2 0.63672 0.10697 0.38886
C3 0.39796 0.10719 0.12194
H3 0.31832 0.09172 0.17897
C4 0.32020 0.11785 -0.07205
C5 0.42732 0.13744 -0.14012
H5 0.37013 0.14608 -0.28927
C6 0.60709 0.14680 -0.02116
C7 0.72125 0.16840 -0.10067
H7a 0.76085 0.15490 -0.20578
H7b 0.63887 0.18888 -0.17820
N1' 0.89073 0.18028 0.05351
C1' 0.86081 0.20728 0.16000
C2' 0.84067 0.23823 0.07843
H2' 0.84867 0.24112 -0.06338
C3' 0.81362 0.26474 0.17836
H3' 0.79853 0.28846 0.11262
C4' 0.80812 0.26133 0.36469
C5' 0.82943 0.23055 0.44457
H5' 0.82509 0.22728 0.58806
C6' 0.85434 0.20337 0.34444
C7' 0.87736 0.16983 0.43657
H7a' 1.01129 0.16822 0.55765
H7b' 0.77168 0.16572 0.49680
C8 0.12513 0.10802 -0.20240
H8a 0.08355 0.08579 -0.15075
H8b 0.11416 0.10398 -0.35179
H8c 0.02519 0.12668 -0.20536
C8' 0.78013 0.29056 0.47458
H8a' 0.91235 0.30150 0.56370
H8b' 0.70911 0.28399 0.57090
H8c' 0.69778 0.30908 0.37439
C1D -0.58777 -0.05657 0.09692
C2D -0.42315 -0.04374 0.09785
C3D -0.42061 -0.02969 -0.07247
C4D -0.58116 -0.02863 -0.24028
C5D -0.74287 -0.04180 -0.23434
C6D -0.75026 -0.05593 -0.06760
C7D -0.24097 -0.01600 -0.06759
H2D -0.29903 -0.04455 0.22749
H4D -0.58138 -0.01788 -0.37271
H6D -0.87668 -0.06600 -0.06576
O1D -0.10107 -0.01650 0.07338
O2D -0.25375 -0.00323 -0.23699
H*1D -0.13562 0.00500 -0.22431
N1D -0.59122 -0.07167 0.28008
O11D -0.46104 -0.06685 0.42813
O12D -0.72407 -0.08754 0.26588
N2D -0.91616 -0.04066 -0.41505
O21D -0.90332 -0.03005 -0.56002
O22D -1.05578 -0.05040 -0.40247
