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#$Date: 2023-12-20 17:45:31 +0200 (Wed, 20 Dec 2023) $
#$Revision: 3032 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/68/20006884.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_20006884
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)= 1.91216E+00 E(coul)=-8.86526E+00 E(vdW)= 4.71538E+00 Density= 1.37090           
;
_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                89.56
_cell_angle_beta                 79.55
_cell_angle_gamma                63.14
_cell_formula_units_Z            2
_cell_length_a                   8.054
_cell_length_b                   8.717
_cell_length_c                   18.256
_cell_volume                     1120.414
_cod_data_source_file            XXV-1_Dzyabchenko_00093__1.91216E_00.cif
_cod_data_source_block           00093_+1.91216E+00
_cod_original_sg_symbol_H-M      'P -1    '
_tcod_database_code              20006884
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 -0.67899 0.74465 0.27054
H0 -0.70949 0.87479 0.28782
H0' -0.63171 0.72374 0.21040
N1 -0.52966 0.62380 0.30597
C1 -0.49085 0.45022 0.28743
C2 -0.31559 0.31513 0.29321
H2 -0.21278 0.34480 0.31140
C3 -0.27343 0.14682 0.27502
H3 -0.13699 0.04436 0.27984
C4 -0.40405 0.10753 0.24944
C5 -0.57689 0.24265 0.24349
H5 -0.68043 0.21557 0.22409
C6 -0.62311 0.41366 0.26265
C7 -0.81462 0.55935 0.25545
H7a -0.82096 0.57452 0.19669
H7b -0.92751 0.52848 0.28007
N1' -0.85002 0.72418 0.29056
C1' -0.91265 0.74278 0.36991
C2' -1.10187 0.78692 0.39982
H2' -1.19711 0.80656 0.36229
C3' -1.16673 0.80748 0.47599
H3' -1.31364 0.84177 0.49792
C4' -1.04531 0.78685 0.52508
C5' -0.85827 0.74415 0.49476
H5' -0.76153 0.72696 0.53153
C6' -0.78943 0.72044 0.41780
C7' -0.58276 0.67349 0.38627
H7a' -0.55723 0.78320 0.39601
H7b' -0.49065 0.56901 0.41475
C8 -0.35631 -0.07743 0.22903
H8a -0.20447 -0.15581 0.20952
H8b -0.42676 -0.08615 0.18514
H8c -0.39984 -0.13491 0.27695
C8' -1.11767 0.81079 0.60862
H8a' -1.05465 0.87466 0.63650
H8b' -1.08433 0.68792 0.63191
H8c' -1.27073 0.88950 0.62260
C1D 0.17216 -0.30695 -0.10728
C2D 0.03467 -0.13791 -0.10429
C3D 0.07448 -0.00666 -0.08417
C4D 0.24967 -0.04549 -0.06743
C5D 0.38304 -0.21672 -0.07118
C6D 0.34815 -0.35026 -0.09096
C7D -0.07651 0.17489 -0.08135
H2D -0.10075 -0.10782 -0.11722
H4D 0.28245 0.05430 -0.05182
H6D 0.45311 -0.48202 -0.09357
O1D -0.22788 0.21269 -0.09532
O2D -0.02415 0.28965 -0.06163
H*1D -0.12578 0.40188 -0.06090
N1D 0.13003 -0.44881 -0.12893
O11D -0.01673 -0.40827 -0.14829
O12D 0.24616 -0.59321 -0.12533
N2D 0.57208 -0.25894 -0.05329
O21D 0.61572 -0.14522 -0.05322
O22D 0.66684 -0.40349 -0.04022
