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#$Date: 2023-12-20 17:48:35 +0200 (Wed, 20 Dec 2023) $
#$Revision: 3068 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/69/20006919.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_20006919
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)= 2.50351E+00 E(coul)=-9.80881E+00 E(vdW)= 6.30791E+00 Density= 1.37606           
;
_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                79.68
_cell_angle_beta                 86.73
_cell_angle_gamma                81.31
_cell_formula_units_Z            2
_cell_length_a                   6.366
_cell_length_b                   11.363
_cell_length_c                   15.873
_cell_volume                     1116.130
_cod_data_source_file            XXV-1_Dzyabchenko_00132__2.50351E_00.cif
_cod_data_source_block           00132_+2.50351E+00
_cod_original_sg_symbol_H-M      'P -1    '
_tcod_database_code              20006919
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 0.45384 0.16963 -0.47684
H0 0.36841 0.09719 -0.48506
H0' 0.44045 0.23703 -0.53461
N1 0.35915 0.22306 -0.40474
C1 0.47341 0.31564 -0.38904
C2 0.37234 0.40446 -0.34449
H2 0.20956 0.40148 -0.32303
C3 0.47758 0.49543 -0.32917
H3 0.39635 0.56325 -0.29465
C4 0.68692 0.50185 -0.35882
C5 0.78502 0.41370 -0.40339
H5 0.94695 0.41647 -0.42671
C6 0.68200 0.31996 -0.41846
C7 0.79455 0.22438 -0.46774
H7a 0.81533 0.26415 -0.53473
H7b 0.95176 0.19112 -0.44333
N1' 0.67639 0.12272 -0.46358
C1' 0.70235 0.03729 -0.38566
C2' 0.88571 -0.04733 -0.37528
H2' 1.00388 -0.04662 -0.42653
C3' 0.91415 -0.13148 -0.30134
H3' 1.05706 -0.19615 -0.29468
C4' 0.75902 -0.13513 -0.23550
C5' 0.57730 -0.05125 -0.24676
H5' 0.45543 -0.05197 -0.19669
C6' 0.54705 0.03570 -0.32067
C7' 0.34517 0.12672 -0.33102
H7a' 0.21140 0.08118 -0.33948
H7b' 0.31041 0.16622 -0.27369
C8 0.80132 0.60235 -0.34231
H8a 0.69080 0.67487 -0.32145
H8b 0.88541 0.64067 -0.39955
H8c 0.91665 0.56969 -0.29253
C8' 0.79084 -0.22832 -0.15476
H8a' 0.80322 -0.31936 -0.16863
H8b' 0.65969 -0.21639 -0.10901
H8c' 0.93586 -0.22221 -0.12392
C1D -0.39167 -0.40340 0.09326
C2D -0.26647 -0.31430 0.06453
C3D -0.34148 -0.19655 0.07532
C4D -0.53899 -0.16943 0.11435
C5D -0.65888 -0.26164 0.14212
C6D -0.58916 -0.37958 0.13240
C7D -0.20311 -0.10196 0.04372
H2D -0.11382 -0.33520 0.03437
H4D -0.59898 -0.07907 0.12312
H6D -0.68416 -0.44976 0.15429
O1D -0.03338 -0.12201 0.01006
O2D -0.28932 0.00681 0.05712
H*1D -0.19404 0.06254 0.03572
N1D -0.31130 -0.53027 0.08185
O11D -0.12588 -0.55452 0.06682
O12D -0.43811 -0.59882 0.08843
N2D -0.87187 -0.23272 0.18427
O21D -0.92577 -0.13083 0.19410
O22D -0.97402 -0.31338 0.20519
