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#$Date: 2023-12-20 17:46:22 +0200 (Wed, 20 Dec 2023) $
#$Revision: 3042 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/68/20006894.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_20006894
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)= 2.04645E+00 E(coul)=-8.64083E+00 E(vdW)= 5.19645E+00 Density= 1.39162           
;
_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                 130.46
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.353
_cell_length_b                   19.154
_cell_length_c                   18.133
_cell_volume                     2207.374
_cod_data_source_file            XXV-1_Dzyabchenko_00103__2.04645E_00.cif
_cod_data_source_block           00103_+2.04645E+00
_cod_original_sg_symbol_H-M      'P 21/n  '
_tcod_database_code              20006894
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 1.03808 0.44845 0.32903
H0 1.07729 0.49020 0.37859
H0' 1.18115 0.43131 0.34491
N1 0.94743 0.39102 0.34317
C1 0.88413 0.33590 0.27594
C2 0.86252 0.26848 0.29727
H2 0.89471 0.25938 0.36434
C3 0.80391 0.21423 0.23441
H3 0.78829 0.16249 0.25236
C4 0.76740 0.22522 0.14848
C5 0.79063 0.29221 0.12841
H5 0.76263 0.30208 0.06232
C6 0.84698 0.34797 0.19053
C7 0.87120 0.42107 0.16628
H7a 1.01007 0.42328 0.17286
H7b 0.73749 0.43383 0.09186
N1' 0.89292 0.47406 0.23022
C1' 0.69761 0.49427 0.20460
C2' 0.56746 0.54120 0.12878
H2' 0.61754 0.56140 0.09125
C3' 0.37952 0.56217 0.10311
H3' 0.28137 0.59855 0.04431
C4' 0.31604 0.53768 0.15314
C5' 0.44704 0.49150 0.22858
H5' 0.40115 0.47166 0.26814
C6' 0.63648 0.46893 0.25472
C7' 0.77701 0.41807 0.33812
H7a' 0.84653 0.44398 0.40636
H7b' 0.68489 0.37482 0.33146
C8 0.70458 0.16526 0.08019
H8a 0.78948 0.11794 0.11985
H8b 0.73698 0.17688 0.03249
H8c 0.53769 0.15398 0.03525
C8' 0.11013 0.56137 0.12490
H8a' 0.08496 0.61680 0.10829
H8b' 0.10639 0.55213 0.18274
H8c' -0.02200 0.53381 0.06099
C1D -0.26964 -0.27150 -0.06830
C2D -0.20265 -0.20356 -0.03864
C3D -0.17106 -0.16200 -0.09094
C4D -0.20648 -0.18857 -0.17155
C5D -0.27351 -0.25694 -0.19856
C6D -0.30643 -0.29966 -0.14824
C7D -0.09865 -0.08877 -0.05738
H2D -0.17525 -0.18299 0.02366
H4D -0.18281 -0.15716 -0.21261
H6D -0.35834 -0.35244 -0.17022
O1D -0.06685 -0.06437 0.01124
O2D -0.07348 -0.05377 -0.11212
H*1D -0.02756 -0.00788 -0.08712
N1D -0.30342 -0.31639 -0.01197
O11D -0.26528 -0.29137 0.05807
O12D -0.36617 -0.37425 -0.04082
N2D -0.31229 -0.28563 -0.28561
O21D -0.30619 -0.24564 -0.33413
O22D -0.34679 -0.34659 -0.30084
