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#$Date: 2023-12-20 17:42:35 +0200 (Wed, 20 Dec 2023) $
#$Revision: 3001 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/68/20006853.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_20006853
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)= 1.44505E+00 E(coul)=-1.01027E+01 E(vdW)= 5.99715E+00 Density= 1.37178           
;
_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                 87.83
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.794
_cell_length_b                   15.720
_cell_length_c                   8.012
_cell_volume                     2239.523
_cod_data_source_file            XXV-1_Dzyabchenko_00062__1.44505E_00.cif
_cod_data_source_block           00062_+1.44505E+00
_cod_original_sg_symbol_H-M      'P 21/n  '
_tcod_database_code              20006853
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 0.10750 0.23727 0.15059
H0 0.05994 0.19431 0.15088
H0' 0.15704 0.20290 0.10610
N1 0.09346 0.30773 0.03927
C1 0.15342 0.36822 0.04098
C2 0.16458 0.42331 -0.09385
H2 0.12774 0.41887 -0.19691
C3 0.22232 0.48162 -0.09650
H3 0.22997 0.52358 -0.20207
C4 0.27163 0.48625 0.03461
C5 0.26028 0.43092 0.16714
H5 0.29748 0.43344 0.27020
C6 0.20150 0.37228 0.17308
C7 0.19059 0.31229 0.32080
H7a 0.23560 0.26550 0.31901
H7b 0.19371 0.34718 0.43685
N1' 0.11899 0.26687 0.31909
C1' 0.05622 0.31610 0.38008
C2' 0.04341 0.32540 0.55171
H2' 0.08115 0.29493 0.63482
C3' -0.01699 0.37169 0.61414
H3' -0.02588 0.37801 0.74729
C4' -0.06739 0.40949 0.50727
C5' -0.05437 0.39938 0.33735
H5' -0.09237 0.42821 0.25220
C6' 0.00708 0.35374 0.27181
C7' 0.01978 0.34383 0.08414
H7a' -0.02298 0.30220 0.03541
H7b' 0.01421 0.40476 0.02285
C8 0.33513 0.55014 0.03023
H8a 0.38091 0.52922 0.10623
H8b 0.31626 0.61156 0.07683
H8c 0.35802 0.55912 -0.09617
C8' -0.13386 0.45969 0.57695
H8a' -0.15496 0.43327 0.69492
H8b' -0.17968 0.45976 0.49159
H8c' -0.11841 0.52542 0.59965
C1D 0.17758 -0.23026 -0.33658
C2D 0.14403 -0.17110 -0.23047
C3D 0.08829 -0.11881 -0.29057
C4D 0.06691 -0.12617 -0.45457
C5D 0.10208 -0.18634 -0.55632
C6D 0.15766 -0.23930 -0.50063
C7D 0.05293 -0.05543 -0.17338
H2D 0.16053 -0.16539 -0.10372
H4D 0.02402 -0.08630 -0.50271
H6D 0.18425 -0.28550 -0.58120
O1D 0.06987 -0.04744 -0.03238
O2D 0.00064 -0.00895 -0.24299
H*1D -0.01953 0.02987 -0.16248
N1D 0.23760 -0.28670 -0.27226
O11D 0.25733 -0.27378 -0.13410
O12D 0.26170 -0.34095 -0.36339
N2D 0.07922 -0.19437 -0.73334
O21D 0.02606 -0.15419 -0.77362
O22D 0.11569 -0.24032 -0.82265
