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#$Date: 2023-12-20 17:40:24 +0200 (Wed, 20 Dec 2023) $
#$Revision: 2978 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/68/20006830.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_20006830
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)= 1.12148E+00 E(coul)=-7.00975E+00 E(vdW)= 2.11723E+00 Density= 1.43587           
;
_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                95.54
_cell_angle_beta                 90.58
_cell_angle_gamma                107.06
_cell_formula_units_Z            2
_cell_length_a                   6.342
_cell_length_b                   7.766
_cell_length_c                   22.844
_cell_volume                     1069.707
_cod_data_source_file            XXV-1_Dzyabchenko_00038__1.12148E_00.cif
_cod_data_source_block           00038_+1.12148E+00
_cod_original_sg_symbol_H-M      'P -1    '
_tcod_database_code              20006830
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 0.29673 0.92560 -0.32885
H0 0.21738 1.00118 -0.35441
H0' 0.30786 0.98094 -0.28317
N1 0.16422 0.73731 -0.33462
C1 0.26827 0.63066 -0.30371
C2 0.14094 0.46600 -0.28647
H2 -0.03381 0.42293 -0.29673
C3 0.23613 0.36128 -0.25613
H3 0.13457 0.23448 -0.24318
C4 0.46173 0.41848 -0.24124
C5 0.58604 0.58254 -0.25825
H5 0.76083 0.62940 -0.24743
C6 0.49310 0.68919 -0.28970
C7 0.63460 0.86908 -0.30775
H7a 0.68589 0.96663 -0.26904
H7b 0.78337 0.85317 -0.32735
N1' 0.51749 0.94453 -0.34909
C1' 0.51023 0.86543 -0.40852
C2' 0.69436 0.92109 -0.44250
H2' 0.83832 1.02325 -0.42317
C3' 0.69145 0.84873 -0.50004
H3' 0.83559 0.89382 -0.52554
C4' 0.50327 0.71972 -0.52596
C5' 0.32123 0.66643 -0.49194
H5' 0.17410 0.56650 -0.51091
C6' 0.32218 0.73632 -0.43337
C7' 0.11902 0.67476 -0.39715
H7a' -0.01026 0.72688 -0.41287
H7b' 0.05478 0.52847 -0.40246
C8 0.56537 0.30400 -0.20738
H8a 0.66533 0.38379 -0.16977
H8b 0.67074 0.24606 -0.23491
H8c 0.44040 0.19326 -0.19083
C8' 0.50036 0.64149 -0.58930
H8a' 0.41322 0.70358 -0.61807
H8b' 0.41936 0.49681 -0.59443
H8c' 0.66662 0.66404 -0.60483
C1D 0.68135 -0.07779 -0.11383
C2D 0.65739 0.08490 -0.08958
C3D 0.46453 0.08496 -0.06138
C4D 0.29931 -0.07611 -0.05777
C5D 0.33059 -0.23582 -0.08271
C6D 0.52014 -0.24073 -0.11104
C7D 0.44275 0.26255 -0.03554
H2D 0.78501 0.20942 -0.09235
H4D 0.14969 -0.07822 -0.03616
H6D 0.54144 -0.36563 -0.13008
O1D 0.58079 0.40283 -0.03783
O2D 0.25326 0.24750 -0.00976
H*1D 0.24965 0.36442 0.00567
N1D 0.88898 -0.07811 -0.14408
O11D 1.00247 0.06292 -0.15755
O12D 0.92757 -0.21949 -0.15265
N2D 0.15279 -0.40968 -0.07872
O21D -0.00261 -0.40276 -0.05070
O22D 0.17786 -0.54370 -0.10376
