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#$Date: 2023-12-20 17:44:11 +0200 (Wed, 20 Dec 2023) $
#$Revision: 3017 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/68/20006869.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_20006869
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)= 1.73603E+00 E(coul)=-7.51450E+00 E(vdW)= 2.92585E+00 Density= 1.40147           
;
_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                90.46
_cell_angle_beta                 96.57
_cell_angle_gamma                110.65
_cell_formula_units_Z            2
_cell_length_a                   7.332
_cell_length_b                   8.196
_cell_length_c                   19.645
_cell_volume                     1095.940
_cod_data_source_file            XXV-1_Dzyabchenko_00078__1.73603E_00.cif
_cod_data_source_block           00078_+1.73603E+00
_cod_original_sg_symbol_H-M      'P -1    '
_tcod_database_code              20006869
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 -0.14580 0.13591 0.39650
H0 -0.10324 0.16287 0.45121
H0' -0.26254 0.18498 0.38096
N1 0.02225 0.22445 0.36110
C1 -0.02488 0.18579 0.28874
C2 0.08676 0.29934 0.24423
H2 0.20616 0.41437 0.26546
C3 0.04363 0.26648 0.17430
H3 0.13177 0.35609 0.14081
C4 -0.11435 0.12004 0.14627
C5 -0.22473 0.00899 0.19091
H5 -0.34714 -0.10535 0.17051
C6 -0.18159 0.03882 0.26188
C7 -0.30605 -0.08600 0.30958
H7a -0.45017 -0.07471 0.30601
H7b -0.32887 -0.21956 0.29416
N1' -0.21788 -0.05097 0.38120
C1' -0.06551 -0.12017 0.39797
C2' -0.11539 -0.29701 0.40986
H2' -0.26827 -0.37773 0.40632
C3' 0.02808 -0.36698 0.42679
H3' -0.01376 -0.50403 0.43583
C4' 0.22675 -0.26224 0.43333
C5' 0.27436 -0.08687 0.42184
H5' 0.42684 -0.00335 0.42636
C6' 0.13119 -0.01419 0.40371
C7' 0.18860 0.17934 0.39142
H7a' 0.24792 0.25496 0.43978
H7b' 0.30333 0.21872 0.35830
C8 -0.16192 0.08536 0.06942
H8a -0.09469 0.20272 0.04255
H8b -0.31903 0.03980 0.05373
H8c -0.10780 -0.01323 0.05202
C8' 0.38297 -0.34017 0.45249
H8a' 0.35167 -0.41964 0.49669
H8b' 0.52651 -0.23938 0.46501
H8c' 0.39167 -0.42334 0.41060
C1D 0.27930 0.53727 -0.08003
C2D 0.12032 0.38393 -0.09467
C3D 0.05787 0.32352 -0.16263
C4D 0.15414 0.41622 -0.21473
C5D 0.31272 0.56918 -0.19762
C6D 0.37861 0.63290 -0.13064
C7D -0.11426 0.15750 -0.17707
H2D 0.04585 0.31223 -0.05443
H4D 0.10770 0.37130 -0.26738
H6D 0.50161 0.75154 -0.11837
O1D -0.20000 0.07494 -0.13377
O2D -0.16157 0.11171 -0.24328
H*1D -0.27142 0.00576 -0.24900
N1D 0.34659 0.60255 -0.00688
O11D 0.23699 0.54032 0.03409
O12D 0.50563 0.71235 0.00565
N2D 0.41691 0.66912 -0.25369
O21D 0.38162 0.59687 -0.30913
O22D 0.52834 0.81434 -0.23938
