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#$Date: 2023-12-20 17:39:39 +0200 (Wed, 20 Dec 2023) $
#$Revision: 2969 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/68/20006821.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_20006821
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)= 7.97329E-01 E(coul)=-9.38542E+00 E(vdW)= 4.69048E+00 Density= 1.38952           
;
_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                102.49
_cell_angle_beta                 92.62
_cell_angle_gamma                93.62
_cell_formula_units_Z            2
_cell_length_a                   7.677
_cell_length_b                   8.512
_cell_length_c                   17.393
_cell_volume                     1105.404
_cod_data_source_file            XXV-1_Dzyabchenko_00028__7.97329E-01.cif
_cod_data_source_block           00028_+7.97329E-01
_cod_original_sg_symbol_H-M      'P -1    '
_tcod_database_code              20006821
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 1.18946 0.71490 -0.77693
H0 1.08554 0.61995 -0.79442
H0' 1.28356 0.70032 -0.82198
N1 1.11599 0.86974 -0.77003
C1 1.24759 0.99910 -0.74342
C2 1.22162 1.15041 -0.75846
H2 1.10268 1.16634 -0.79012
C3 1.34677 1.27681 -0.73427
H3 1.32407 1.39277 -0.74657
C4 1.50352 1.25604 -0.69505
C5 1.52823 1.10519 -0.68091
H5 1.64801 1.08624 -0.65048
C6 1.40199 0.97639 -0.70398
C7 1.43333 0.81190 -0.68751
H7a 1.53335 0.75726 -0.72457
H7b 1.48173 0.82455 -0.62687
N1' 1.27564 0.70178 -0.70290
C1' 1.15797 0.72784 -0.64078
C2' 1.19211 0.66773 -0.57366
H2' 1.30662 0.60236 -0.57023
C3' 1.08025 0.68950 -0.51324
H3' 1.10908 0.64191 -0.46190
C4' 0.92888 0.77036 -0.51815
C5' 0.89586 0.82852 -0.58521
H5' 0.78006 0.89188 -0.59029
C6' 1.00886 0.80961 -0.64649
C7' 0.96864 0.87509 -0.71949
H7a' 0.85740 0.80450 -0.75394
H7b' 0.93241 0.99816 -0.70264
C8 1.64091 1.39507 -0.66917
H8a 1.61975 1.49065 -0.70027
H8b 1.77102 1.35649 -0.68034
H8c 1.63825 1.44709 -0.60648
C8' 0.80572 0.79269 -0.45201
H8a' 0.68831 0.71173 -0.46785
H8b' 0.76601 0.91506 -0.43780
H8c' 0.86676 0.76770 -0.39879
C1D -0.60334 -0.31268 -0.11221
C2D -0.46350 -0.38147 -0.08331
C3D -0.31141 -0.28506 -0.05539
C4D -0.30089 -0.12245 -0.05666
C5D -0.44428 -0.05880 -0.08616
C6D -0.59736 -0.15115 -0.11436
C7D -0.16221 -0.36234 -0.02447
H2D -0.47155 -0.50713 -0.08231
H4D -0.18450 -0.04658 -0.03534
H6D -0.70701 -0.09978 -0.13697
O1D -0.16676 -0.50103 -0.02251
O2D -0.02402 -0.26011 0.00060
H*1D 0.06574 -0.31635 0.01940
N1D -0.76726 -0.41622 -0.14237
O11D -0.76506 -0.55698 -0.14469
O12D -0.88936 -0.35116 -0.16205
N2D -0.43353 0.11658 -0.08734
O21D -0.30848 0.19731 -0.05417
O22D -0.55043 0.16433 -0.12124
