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#$Date: 2023-12-20 17:42:21 +0200 (Wed, 20 Dec 2023) $
#$Revision: 2998 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/68/20006850.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_20006850
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)= 1.39861E+00 E(coul)=-8.75146E+00 E(vdW)= 4.23364E+00 Density= 1.38022           
;
_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                82.23
_cell_angle_beta                 79.69
_cell_angle_gamma                68.26
_cell_formula_units_Z            2
_cell_length_a                   7.586
_cell_length_b                   8.859
_cell_length_c                   18.172
_cell_volume                     1112.884
_cod_data_source_file            XXV-1_Dzyabchenko_00059__1.39861E_00.cif
_cod_data_source_block           00059_+1.39861E+00
_cod_original_sg_symbol_H-M      'P -1    '
_tcod_database_code              20006850
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 0.09122 -0.18401 0.26475
H0 0.11577 -0.19028 0.20450
H0' 0.19579 -0.14180 0.28000
N1 -0.10019 -0.06968 0.28625
C1 -0.14212 -0.06322 0.36590
C2 -0.28464 0.07365 0.39629
H2 -0.35987 0.17203 0.35889
C3 -0.32683 0.08406 0.47274
H3 -0.43747 0.19106 0.49504
C4 -0.22633 -0.04111 0.52159
C5 -0.08451 -0.17576 0.49077
H5 -0.00527 -0.27431 0.52736
C6 -0.04163 -0.18945 0.41357
C7 0.11535 -0.33930 0.38148
H7a 0.25452 -0.34000 0.38918
H7b 0.09949 -0.44893 0.41130
N1' 0.11559 -0.34485 0.30148
C1' -0.02569 -0.40231 0.28568
C2' 0.00932 -0.56911 0.29275
H2' 0.14284 -0.65127 0.30984
C3' -0.12314 -0.62814 0.27718
H3' -0.09309 -0.75757 0.28296
C4' -0.29447 -0.52269 0.25301
C5' -0.32704 -0.35763 0.24575
H5' -0.45861 -0.27365 0.22741
C6' -0.19579 -0.29546 0.26227
C7' -0.23606 -0.11312 0.25368
H7a' -0.22761 -0.07132 0.19453
H7b' -0.38019 -0.04802 0.27962
C8 -0.27228 -0.02855 0.60543
H8a -0.14238 -0.06353 0.63092
H8b -0.35012 -0.10714 0.63167
H8c -0.35943 0.09531 0.61907
C8' -0.43863 -0.58856 0.23547
H8a' -0.36919 -0.71228 0.21846
H8b' -0.51464 -0.51442 0.19049
H8c' -0.54416 -0.59106 0.28421
C1D 0.13587 -0.77849 0.11585
C2D 0.10041 -0.61325 0.11131
C3D -0.06668 -0.50604 0.08558
C4D -0.19527 -0.56465 0.06487
C5D -0.15373 -0.73118 0.07036
C6D 0.01092 -0.84107 0.09569
C7D -0.10160 -0.32810 0.08121
H2D 0.19972 -0.56788 0.12731
H4D -0.32470 -0.48350 0.04493
H6D 0.04066 -0.96955 0.09956
O1D 0.00532 -0.27380 0.09847
O2D -0.26440 -0.23688 0.05606
H*1D -0.27809 -0.12569 0.05461
N1D 0.31543 -0.89429 0.14375
O11D 0.40469 -0.83807 0.17223
O12D 0.35742 -1.03525 0.13565
N2D -0.29233 -0.79448 0.04807
O21D -0.44307 -0.69709 0.03483
O22D -0.24316 -0.93800 0.04491
