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#$Date: 2023-12-20 17:38:37 +0200 (Wed, 20 Dec 2023) $
#$Revision: 2957 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/68/20006809.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_20006809
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)= 3.53289E-01 E(coul)=-1.11594E+01 E(vdW)= 3.64298E+00 Density= 1.42286           
;
_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                85.66
_cell_angle_beta                 89.49
_cell_angle_gamma                81.52
_cell_formula_units_Z            2
_cell_length_a                   6.141
_cell_length_b                   11.791
_cell_length_c                   15.117
_cell_volume                     1079.526
_cod_data_source_file            XXV-1_Dzyabchenko_00015__3.53289E-01.cif
_cod_data_source_block           00015_+3.53289E-01
_cod_original_sg_symbol_H-M      'P -1    '
_tcod_database_code              20006809
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 -0.89351 0.16268 0.20237
H0 -0.91920 0.22584 0.14621
H0' -0.98767 0.09417 0.19168
N1 -0.66138 0.11674 0.20862
C1 -0.61829 0.03673 0.28450
C2 -0.42934 -0.04489 0.28652
H2 -0.31996 -0.04601 0.23050
C3 -0.38465 -0.12379 0.35827
H3 -0.23768 -0.18620 0.35842
C4 -0.52873 -0.12495 0.43016
C5 -0.71626 -0.04406 0.42715
H5 -0.82978 -0.04295 0.48202
C6 -0.76268 0.03751 0.35563
C7 -0.97055 0.12535 0.35441
H7a -1.11367 0.08277 0.34605
H7b -0.98993 0.16427 0.41715
N1' -0.97060 0.21556 0.28262
C1' -0.84365 0.30318 0.30159
C2' -0.93281 0.38926 0.35524
H2' -1.09629 0.38796 0.38108
C3' -0.81540 0.47541 0.37392
H3' -0.88756 0.54117 0.41549
C4' -0.60557 0.47951 0.33870
C5' -0.51945 0.39408 0.28514
H5' -0.35735 0.39515 0.25737
C6' -0.63464 0.30529 0.26651
C7' -0.53509 0.21261 0.20730
H7a' -0.52899 0.24905 0.13923
H7b' -0.36722 0.18032 0.22739
C8 -0.48015 -0.21233 0.50851
H8a -0.59152 -0.27598 0.51010
H8b -0.49747 -0.17159 0.57061
H8c -0.31352 -0.25805 0.50556
C8' -0.47842 0.57488 0.35896
H8a' -0.58417 0.65751 0.35540
H8b' -0.34452 0.58130 0.31252
H8c' -0.40842 0.56035 0.42530
C1D 0.35406 0.39236 -0.09231
C2D 0.23860 0.30552 -0.06138
C3D 0.32745 0.19231 -0.07276
C4D 0.52887 0.16739 -0.11454
C5D 0.63864 0.25719 -0.14445
C6D 0.55508 0.37062 -0.13423
C7D 0.19940 0.10010 -0.03874
H2D 0.08294 0.32472 -0.02908
H4D 0.59948 0.08053 -0.12380
H6D 0.64239 0.43899 -0.15780
O1D 0.02668 0.11836 -0.00269
O2D 0.29846 -0.00437 -0.05292
H*1D 0.20921 -0.05879 -0.02989
N1D 0.25851 0.51425 -0.08058
O11D 0.06300 0.53739 -0.08164
O12D 0.38412 0.58032 -0.07078
N2D 0.85566 0.23055 -0.18977
O21D 0.92772 0.13170 -0.19489
O22D 0.94241 0.30982 -0.21778
