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#$Date: 2023-12-20 17:46:47 +0200 (Wed, 20 Dec 2023) $
#$Revision: 3047 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/68/20006899.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_20006899
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: TB+DNBA Space group P-1                                                             
Final list                                                                                
E(total)= 2.13505E+00 E(coul)=-9.32514E+00 E(vdW)= 6.17666E+00 Density= 1.40152           
;
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                82.42
_cell_angle_beta                 83.39
_cell_angle_gamma                79.07
_cell_formula_units_Z            2
_cell_length_a                   6.159
_cell_length_b                   11.752
_cell_length_c                   15.625
_cell_volume                     1096.001
_cod_data_source_file            XXV-1_Dzyabchenko_00109__2.13505E_00.cif
_cod_data_source_block           00109_+2.13505E+00
_cod_original_sg_symbol_H-M      'P -1    '
_tcod_database_code              20006899
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C0 0.72757 0.11604 -0.20944
H0 0.70242 0.17079 -0.15733
H0' 0.86074 0.04364 -0.19539
N1 0.52481 0.07240 -0.21409
C1 0.54719 0.00391 -0.28477
C2 0.40823 -0.07715 -0.28344
H2 0.28704 -0.08660 -0.22882
C3 0.42741 -0.14517 -0.35013
H3 0.31836 -0.20737 -0.34775
C4 0.58821 -0.13571 -0.42009
C5 0.72596 -0.05555 -0.42042
H5 0.85103 -0.04634 -0.47390
C6 0.70695 0.01521 -0.35407
C7 0.86123 0.10257 -0.35643
H7a 1.02814 0.05653 -0.34574
H7b 0.87109 0.15245 -0.41973
N1' 0.79057 0.18251 -0.29038
C1' 0.61493 0.27604 -0.31357
C2' 0.66395 0.37180 -0.36998
H2' 0.83389 0.37328 -0.39473
C3' 0.49865 0.46369 -0.39278
H3' 0.54027 0.53691 -0.43645
C4' 0.27859 0.46391 -0.35911
C5' 0.23224 0.36881 -0.30280
H5' 0.06339 0.36676 -0.27614
C6' 0.39692 0.27425 -0.27993
C7' 0.34028 0.17094 -0.21778
H7a' 0.29687 0.19681 -0.15282
H7b' 0.19658 0.14293 -0.23645
C8 0.60967 -0.21120 -0.49292
H8a 0.74117 -0.28654 -0.48419
H8b 0.64753 -0.16309 -0.55524
H8c 0.45688 -0.24346 -0.49565
C8' 0.09844 0.56537 -0.38436
H8a' 0.14554 0.64797 -0.37745
H8b' -0.05588 0.55995 -0.34430
H8c' 0.06614 0.56753 -0.45150
C1D 0.68684 -0.30516 -0.13886
C2D 0.53910 -0.21575 -0.10387
C3D 0.33500 -0.23767 -0.06455
C4D 0.28134 -0.34772 -0.06067
C5D 0.43458 -0.43462 -0.09660
C6D 0.63882 -0.41581 -0.13614
C7D 0.17836 -0.13957 -0.02725
H2D 0.58047 -0.13068 -0.10685
H4D 0.12463 -0.36596 -0.03057
H6D 0.75532 -0.48413 -0.16359
O1D 0.21890 -0.04439 -0.02944
O2D -0.01080 -0.16968 0.00859
H*1D -0.10257 -0.10387 0.03095
N1D 0.90666 -0.28172 -0.18123
O11D 0.93998 -0.18435 -0.18620
O12D 1.03425 -0.36210 -0.20721
N2D 0.37706 -0.55328 -0.09249
O21D 0.19266 -0.56453 -0.06503
O22D 0.51927 -0.62895 -0.11683
