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#$Date: 2023-12-20 17:49:02 +0200 (Wed, 20 Dec 2023) $
#$Revision: 3074 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/69/20006925.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_20006925
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)= 2.58518E+00 E(coul)=-7.29106E+00 E(vdW)= 4.03778E+00 Density= 1.40311           
;
_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                90.39
_cell_angle_beta                 95.55
_cell_angle_gamma                104.69
_cell_formula_units_Z            2
_cell_length_a                   6.415
_cell_length_b                   8.082
_cell_length_c                   21.941
_cell_volume                     1094.631
_cod_data_source_file            XXV-1_Dzyabchenko_00138__2.58518E_00.cif
_cod_data_source_block           00138_+2.58518E+00
_cod_original_sg_symbol_H-M      'P -1    '
_tcod_database_code              20006925
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 -0.00332 -0.29934 0.30602
H0 -0.03743 -0.32267 0.25697
H0' -0.11981 -0.39419 0.32838
N1 0.21355 -0.31520 0.32475
C1 0.26934 -0.27749 0.38890
C2 0.43191 -0.34017 0.41982
H2 0.51171 -0.41632 0.39459
C3 0.48760 -0.30745 0.48170
H3 0.61367 -0.35727 0.50471
C4 0.38083 -0.21270 0.51512
C5 0.21898 -0.15214 0.48403
H5 0.13458 -0.07813 0.50879
C6 0.16245 -0.18195 0.42123
C7 -0.01647 -0.11347 0.38841
H7a -0.17236 -0.18286 0.40218
H7b 0.00559 0.01981 0.40139
N1' -0.02535 -0.13058 0.32182
C1' 0.13254 -0.00060 0.29553
C2' 0.09537 0.16048 0.28684
H2' -0.05241 0.18328 0.30002
C3' 0.24338 0.28761 0.26106
H3' 0.21132 0.41120 0.25470
C4' 0.43277 0.25770 0.24228
C5' 0.46719 0.09714 0.25079
H5' 0.61263 0.07103 0.23684
C6' 0.32063 -0.03242 0.27759
C7' 0.36343 -0.20772 0.28629
H7a' 0.34713 -0.27345 0.24201
H7b' 0.52797 -0.19457 0.30638
C8 0.44119 -0.17868 0.58322
H8a 0.33200 -0.26928 0.60939
H8b 0.43442 -0.05104 0.59671
H8c 0.60421 -0.19028 0.59667
C8' 0.59325 0.39751 0.21356
H8a' 0.54963 0.40109 0.16459
H8b' 0.75524 0.37881 0.22023
H8c' 0.59897 0.52234 0.23334
C1D 0.79300 0.01906 0.11658
C2D 0.58227 -0.01007 0.09010
C3D 0.51553 0.12384 0.06203
C4D 0.65887 0.28391 0.06074
C5D 0.86843 0.30712 0.08786
C6D 0.94005 0.17687 0.11614
C7D 0.28700 0.08900 0.03376
H2D 0.47141 -0.13374 0.09108
H4D 0.60979 0.38841 0.03926
H6D 1.10285 0.19722 0.13689
O1D 0.16014 -0.04634 0.03403
O2D 0.24025 0.22483 0.00831
H*1D 0.09350 0.19444 -0.00873
N1D 0.86567 -0.12487 0.14663
O11D 0.72959 -0.25182 0.15427
O12D 1.05490 -0.10335 0.16092
N2D 1.02382 0.47966 0.08645
O21D 0.96375 0.58605 0.05744
O22D 1.19752 0.49939 0.11441
