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#$Date: 2023-12-20 17:43:44 +0200 (Wed, 20 Dec 2023) $
#$Revision: 3012 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/68/20006864.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_20006864
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)= 1.62713E+00 E(coul)=-9.87306E+00 E(vdW)= 5.18565E+00 Density= 1.37731           
;
_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                 85.97
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.772
_cell_length_b                   14.544
_cell_length_c                   19.781
_cell_volume                     2230.436
_cod_data_source_file            XXV-1_Dzyabchenko_00073__1.62713E_00.cif
_cod_data_source_block           00073_+1.62713E+00
_cod_original_sg_symbol_H-M      'P 21/n  '
_tcod_database_code              20006864
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 0.21352 0.20822 0.10612
H0 0.11169 0.17543 0.13760
H0' 0.28632 0.15541 0.07814
N1 0.13694 0.27003 0.05919
C1 0.26723 0.31814 0.01865
C2 0.22752 0.35515 -0.04331
H2 0.09914 0.34639 -0.05937
C3 0.35076 0.40100 -0.08375
H3 0.31731 0.42902 -0.13149
C4 0.51890 0.41050 -0.06413
C5 0.55701 0.37301 -0.00279
H5 0.68586 0.37971 0.01359
C6 0.43331 0.32748 0.03927
C7 0.47953 0.28700 0.10648
H7a 0.56357 0.22788 0.09734
H7b 0.55036 0.33678 0.13428
N1' 0.32767 0.25717 0.14851
C1' 0.23859 0.33052 0.18407
C2' 0.30247 0.36478 0.24311
H2' 0.41775 0.33490 0.26076
C3' 0.21851 0.43472 0.27881
H3' 0.27008 0.46013 0.32437
C4' 0.06630 0.47218 0.25727
C5' 0.00362 0.43724 0.19889
H5' -0.11346 0.46524 0.18109
C6' 0.08816 0.36733 0.16157
C7' 0.01570 0.33043 0.09753
H7a' -0.10154 0.29169 0.11067
H7b' -0.01916 0.38672 0.06538
C8 0.65414 0.46030 -0.10892
H8a 0.74945 0.41271 -0.13145
H8b 0.72147 0.51090 -0.08043
H8c 0.59675 0.49580 -0.15009
C8' -0.02596 0.54848 0.29701
H8a' 0.00517 0.54772 0.34969
H8b' -0.16470 0.54206 0.29600
H8c' 0.01078 0.61542 0.27637
C1D -0.38173 -0.22181 0.17684
C2D -0.26495 -0.16323 0.14329
C3D -0.31334 -0.11701 0.08622
C4D -0.47643 -0.12976 0.06353
C5D -0.58912 -0.18913 0.09876
C6D -0.54521 -0.23612 0.15564
C7D -0.18477 -0.05411 0.05090
H2D -0.13889 -0.15335 0.16080
H4D -0.51561 -0.09461 0.01961
H6D -0.63414 -0.28179 0.18225
O1D -0.04421 -0.04161 0.06893
O2D -0.24373 -0.01362 -0.00271
H*1D -0.15639 0.02523 -0.02280
N1D -0.33015 -0.27159 0.23833
O11D -0.20971 -0.24223 0.26556
O12D -0.41276 -0.33744 0.25605
N2D -0.76512 -0.20288 0.07439
O21D -0.79423 -0.16801 0.02186
O22D -0.86482 -0.24764 0.10905
