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#$Date: 2023-12-20 17:49:58 +0200 (Wed, 20 Dec 2023) $
#$Revision: 3085 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/69/20006936.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_20006936
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)= 2.76847E+00 E(coul)=-9.14495E+00 E(vdW)= 6.49300E+00 Density= 1.35660           
;
_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                83.66
_cell_angle_beta                 85.34
_cell_angle_gamma                70.42
_cell_formula_units_Z            2
_cell_length_a                   6.557
_cell_length_b                   8.220
_cell_length_c                   22.456
_cell_volume                     1132.117
_cod_data_source_file            XXV-1_Dzyabchenko_00149__2.76847E_00.cif
_cod_data_source_block           00149_+2.76847E+00
_cod_original_sg_symbol_H-M      'P -1    '
_tcod_database_code              20006936
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 0.47064 0.47520 -0.29521
H0 0.49633 0.49613 -0.25005
H0' 0.62549 0.43941 -0.32004
N1 0.38056 0.33566 -0.29254
C1 0.33450 0.30893 -0.35114
C2 0.31954 0.14944 -0.36154
H2 0.34374 0.04940 -0.32506
C3 0.27760 0.11930 -0.41763
H3 0.26688 -0.00501 -0.42468
C4 0.25185 0.24679 -0.46559
C5 0.26839 0.40403 -0.45482
H5 0.24842 0.50479 -0.49110
C6 0.30777 0.43773 -0.39814
C7 0.32504 0.61220 -0.38781
H7a 0.47352 0.62501 -0.40980
H7b 0.19180 0.71628 -0.40766
N1' 0.32715 0.63398 -0.32419
C1' 0.11706 0.68182 -0.29446
C2' -0.01831 0.85368 -0.30100
H2' 0.03899 0.94701 -0.32829
C3' -0.22056 0.90394 -0.27242
H3' -0.32252 1.03753 -0.27805
C4' -0.29385 0.78461 -0.23561
C5' -0.15763 0.61479 -0.22917
H5' -0.21084 0.52005 -0.20113
C6' 0.04645 0.56103 -0.25842
C7' 0.19236 0.37313 -0.25037
H7a' 0.25029 0.34331 -0.20512
H7b' 0.10191 0.28747 -0.25572
C8 0.20691 0.21210 -0.52702
H8a 0.34749 0.11811 -0.54700
H8b 0.16403 0.32947 -0.55722
H8c 0.07394 0.16034 -0.52456
C8' -0.51579 0.84081 -0.20415
H8a' -0.56183 0.97389 -0.19284
H8b' -0.52078 0.75964 -0.16298
H8c' -0.63839 0.83348 -0.23252
C1D 0.76531 -0.00418 -0.11151
C2D 0.55939 0.02157 -0.08602
C3D 0.50866 -0.11978 -0.05766
C4D 0.66292 -0.28377 -0.05512
C5D 0.86711 -0.30335 -0.08129
C6D 0.92291 -0.16572 -0.10981
C7D 0.28502 -0.08847 -0.03048
H2D 0.44010 0.14827 -0.08796
H4D 0.62622 -0.39400 -0.03341
H6D 1.08177 -0.18336 -0.12981
O1D 0.14914 0.05006 -0.03182
O2D 0.25374 -0.23137 -0.00466
H*1D 0.10932 -0.20289 0.01166
N1D 0.82045 0.14778 -0.14201
O11D 0.67817 0.28368 -0.14592
O12D 1.00313 0.12308 -0.16033
N2D 1.03398 -0.48011 -0.07861
O21D 0.98131 -0.59683 -0.05390
O22D 1.20866 -0.49273 -0.10131
