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#$Date: 2023-12-20 17:40:13 +0200 (Wed, 20 Dec 2023) $
#$Revision: 2976 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/68/20006828.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_20006828
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)= 1.08119E+00 E(coul)=-7.97840E+00 E(vdW)= 3.61068E+00 Density= 1.41158           
;
_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                82.53
_cell_angle_beta                 85.06
_cell_angle_gamma                66.28
_cell_formula_units_Z            2
_cell_length_a                   7.459
_cell_length_b                   8.166
_cell_length_c                   19.694
_cell_volume                     1088.152
_cod_data_source_file            XXV-1_Dzyabchenko_00035__1.08119E_00.cif
_cod_data_source_block           00035_+1.08119E+00
_cod_original_sg_symbol_H-M      'P -1    '
_tcod_database_code              20006828
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 0.19422 0.39135 0.29314
H0 0.22004 0.41155 0.23834
H0' 0.16352 0.51608 0.31442
N1 0.02678 0.34261 0.30592
C1 -0.00712 0.30639 0.37778
C2 -0.19242 0.31848 0.40224
H2 -0.30647 0.35548 0.36630
C3 -0.22998 0.28619 0.47123
H3 -0.37435 0.29642 0.48904
C4 -0.08429 0.24290 0.51840
C5 0.09853 0.23243 0.49358
H5 0.21370 0.19863 0.52898
C6 0.14002 0.26220 0.42382
C7 0.34280 0.24962 0.39820
H7a 0.36784 0.36209 0.41309
H7b 0.45401 0.12798 0.42167
N1' 0.36796 0.25261 0.32371
C1' 0.40878 0.08320 0.29940
C2' 0.59815 -0.04955 0.30284
H2' 0.70999 -0.02113 0.32366
C3' 0.64230 -0.21329 0.27919
H3' 0.78972 -0.31397 0.28229
C4' 0.49929 -0.24950 0.25040
C5' 0.31235 -0.11640 0.24687
H5' 0.19915 -0.14135 0.22505
C6' 0.26427 0.04926 0.27143
C7' 0.05709 0.19283 0.26676
H7a' 0.02647 0.24604 0.21355
H7b' -0.04808 0.13491 0.28481
C8 -0.12711 0.20872 0.59399
H8a -0.02554 0.23004 0.62460
H8b -0.11520 0.07186 0.60756
H8c -0.27411 0.29858 0.60887
C8' 0.54916 -0.42902 0.22399
H8a' 0.70269 -0.48903 0.20776
H8b' 0.46244 -0.41546 0.18057
H8c' 0.52204 -0.52319 0.26349
C1D -0.63986 0.02019 -0.11739
C2D -0.46248 -0.00857 -0.09130
C3D -0.44463 0.12943 -0.06187
C4D -0.60282 0.29312 -0.05887
C5D -0.77767 0.31581 -0.08565
C6D -0.80044 0.18155 -0.11525
C7D -0.25141 0.09490 -0.03407
H2D -0.34017 -0.13505 -0.09361
H4D -0.59130 0.40079 -0.03633
H6D -0.93689 0.20155 -0.13571
O1D -0.11309 -0.04348 -0.03580
O2D -0.25014 0.23475 -0.00724
H*1D -0.12392 0.20434 0.00943
N1D -0.65985 -0.12838 -0.14887
O11D -0.52389 -0.27009 -0.14577
O12D -0.81062 -0.09525 -0.17497
N2D -0.94856 0.49223 -0.08248
O21D -0.92443 0.60641 -0.05718
O22D -1.09768 0.50719 -0.10544
