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#$Date: 2023-12-20 17:47:28 +0200 (Wed, 20 Dec 2023) $
#$Revision: 3055 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/69/20006906.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_20006906
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)= 2.29833E+00 E(coul)=-7.30175E+00 E(vdW)= 4.08929E+00 Density= 1.40997           
;
_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                71.60
_cell_angle_beta                 85.99
_cell_angle_gamma                81.26
_cell_formula_units_Z            2
_cell_length_a                   7.878
_cell_length_b                   10.969
_cell_length_c                   13.446
_cell_volume                     1089.416
_cod_data_source_file            XXV-1_Dzyabchenko_00117__2.29833E_00.cif
_cod_data_source_block           00117_+2.29833E+00
_cod_original_sg_symbol_H-M      'P -1    '
_tcod_database_code              20006906
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 -0.43054 0.37156 -0.25458
H0 -0.46862 0.42036 -0.33482
H0' -0.53794 0.38697 -0.20309
N1 -0.38605 0.23397 -0.24005
C1 -0.32720 0.16639 -0.13629
C2 -0.33469 0.03377 -0.09463
H2 -0.38532 -0.01490 -0.14168
C3 -0.28060 -0.03361 0.00542
H3 -0.28765 -0.13611 0.03612
C4 -0.21910 0.02946 0.06803
C5 -0.21330 0.16114 0.02609
H5 -0.16577 0.21198 0.07279
C6 -0.26525 0.23062 -0.07556
C7 -0.25721 0.37549 -0.11933
H7a -0.35409 0.42722 -0.08019
H7b -0.13366 0.39670 -0.10387
N1' -0.28683 0.42609 -0.23193
C1' -0.13928 0.40257 -0.29490
C2' -0.01067 0.48174 -0.31263
H2' -0.02570 0.55939 -0.27856
C3' 0.13202 0.46227 -0.37381
H3' 0.22986 0.52469 -0.38657
C4' 0.15032 0.36398 -0.42065
C5' 0.02143 0.28663 -0.40303
H5' 0.03287 0.20976 -0.43808
C6' -0.12280 0.30372 -0.34014
C7' -0.26232 0.21689 -0.32235
H7a' -0.33176 0.23857 -0.39435
H7b' -0.20562 0.11613 -0.30219
C8 -0.16120 -0.04519 0.17810
H8a -0.14524 0.01988 0.22212
H8b -0.03955 -0.10621 0.17732
H8c -0.25454 -0.10719 0.22086
C8' 0.30668 0.34354 -0.48831
H8a' 0.39212 0.41498 -0.49549
H8b' 0.27078 0.35104 -0.56660
H8c' 0.37967 0.24833 -0.45504
C1D -0.31417 0.71299 -0.14859
C2D -0.21535 0.79037 -0.22419
C3D -0.27980 0.84941 -0.32408
C4D -0.44084 0.83060 -0.34707
C5D -0.53526 0.75226 -0.26884
C6D -0.47509 0.69215 -0.16878
C7D -0.17046 0.93254 -0.40434
H2D -0.09089 0.80494 -0.20647
H4D -0.49226 0.87547 -0.42372
H6D -0.55000 0.63185 -0.10924
O1D -0.03217 0.95071 -0.38735
O2D -0.24372 0.98403 -0.49661
H*1D -0.16815 1.03548 -0.54389
N1D -0.24499 0.64920 -0.04095
O11D -0.10400 0.66583 -0.02646
O12D -0.33543 0.58590 0.02324
N2D -0.70877 0.73167 -0.29352
O21D -0.74898 0.77167 -0.38311
O22D -0.79559 0.67677 -0.22217
