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#$Date: 2023-12-20 17:41:06 +0200 (Wed, 20 Dec 2023) $
#$Revision: 2985 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/68/20006837.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_20006837
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)= 1.28808E+00 E(coul)=-9.96480E+00 E(vdW)= 5.48627E+00 Density= 1.41125           
;
_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                90.84
_cell_angle_beta                 100.07
_cell_angle_gamma                90.29
_cell_formula_units_Z            2
_cell_length_a                   6.240
_cell_length_b                   12.468
_cell_length_c                   14.210
_cell_volume                     1088.362
_cod_data_source_file            XXV-1_Dzyabchenko_00045__1.28808E_00.cif
_cod_data_source_block           00045_+1.28808E+00
_cod_original_sg_symbol_H-M      'P -1    '
_tcod_database_code              20006837
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 -0.26364 0.68637 -0.29406
H0 -0.13628 0.73903 -0.25756
H0' -0.28173 0.69986 -0.37013
N1 -0.20145 0.57606 -0.27404
C1 -0.36984 0.50370 -0.31729
C2 -0.31805 0.39770 -0.33536
H2 -0.15150 0.37271 -0.31648
C3 -0.47630 0.32649 -0.37781
H3 -0.43264 0.24491 -0.39120
C4 -0.69172 0.35899 -0.40490
C5 -0.74084 0.46447 -0.38716
H5 -0.90625 0.49144 -0.40715
C6 -0.58337 0.53733 -0.34304
C7 -0.64289 0.65285 -0.32456
H7a -0.68027 0.69475 -0.39194
H7b -0.78783 0.65531 -0.29240
N1' -0.46719 0.71109 -0.26288
C1' -0.45384 0.68957 -0.16349
C2' -0.59661 0.74048 -0.11247
H2' -0.71384 0.79534 -0.14921
C3' -0.58616 0.72221 -0.01650
H3' -0.69802 0.76248 0.02159
C4' -0.43068 0.65341 0.03230
C5' -0.28911 0.60391 -0.01892
H5' -0.16799 0.55013 0.01711
C6' -0.29922 0.62027 -0.11640
C7' -0.14094 0.56455 -0.17065
H7a' 0.02137 0.59829 -0.14851
H7b' -0.13139 0.48012 -0.15378
C8 -0.86477 0.28068 -0.45206
H8a -0.79292 0.21187 -0.48215
H8b -0.97542 0.31803 -0.50938
H8c -0.96041 0.25066 -0.40101
C8' -0.41867 0.63423 0.13784
H8a' -0.54861 0.67541 0.16515
H8b' -0.26520 0.66256 0.17869
H8c' -0.43398 0.54938 0.15186
C1D -0.79120 0.07903 -0.22192
C2D -0.61059 0.06479 -0.15196
C3D -0.43882 0.00437 -0.17358
C4D -0.44941 -0.04072 -0.26405
C5D -0.63362 -0.02431 -0.33187
C6D -0.80719 0.03527 -0.31278
C7D -0.24555 -0.00981 -0.09671
H2D -0.60231 0.09961 -0.08202
H4D -0.31826 -0.08751 -0.28179
H6D -0.94844 0.04712 -0.36617
O1D -0.23112 0.02763 -0.01857
O2D -0.09159 -0.06855 -0.12471
H*1D 0.02610 -0.07452 -0.07290
N1D -0.97652 0.14396 -0.19873
O11D -0.96209 0.17741 -0.11888
O12D -1.12661 0.15788 -0.26168
N2D -0.64519 -0.07289 -0.42942
O21D -0.48070 -0.10728 -0.44942
O22D -0.81798 -0.07422 -0.48078
