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#$Date: 2023-12-20 17:45:06 +0200 (Wed, 20 Dec 2023) $
#$Revision: 3027 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/68/20006879.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_20006879
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)= 1.86815E+00 E(coul)=-7.99544E+00 E(vdW)= 4.08620E+00 Density= 1.39221           
;
_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                94.33
_cell_angle_beta                 93.59
_cell_angle_gamma                109.56
_cell_formula_units_Z            2
_cell_length_a                   7.062
_cell_length_b                   7.656
_cell_length_c                   21.814
_cell_volume                     1103.317
_cod_data_source_file            XXV-1_Dzyabchenko_00088__1.86815E_00.cif
_cod_data_source_block           00088_+1.86815E+00
_cod_original_sg_symbol_H-M      'P -1    '
_tcod_database_code              20006879
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 -0.36148 0.17755 -0.30875
H0 -0.41798 0.19794 -0.26474
H0' -0.41231 0.02955 -0.32326
N1 -0.44142 0.27117 -0.35370
C1 -0.36306 0.25520 -0.41192
C2 -0.46824 0.27632 -0.46542
H2 -0.60705 0.30379 -0.46167
C3 -0.39760 0.25979 -0.52219
H3 -0.48140 0.27650 -0.56298
C4 -0.22051 0.21913 -0.52765
C5 -0.11821 0.19734 -0.47431
H5 0.01934 0.16648 -0.47730
C6 -0.18592 0.21613 -0.41635
C7 -0.06973 0.19126 -0.35855
H7a -0.08396 0.04552 -0.35808
H7b 0.08945 0.26969 -0.35858
N1' -0.14269 0.24905 -0.30197
C1' -0.06877 0.44610 -0.28562
C2' 0.12578 0.53125 -0.25668
H2' 0.21615 0.44616 -0.24711
C3' 0.20032 0.72039 -0.23982
H3' 0.35111 0.78335 -0.21745
C4' 0.08211 0.83107 -0.25055
C5' -0.11100 0.74488 -0.27892
H5' -0.20505 0.82747 -0.28790
C6' -0.18804 0.55397 -0.29710
C7' -0.40124 0.46349 -0.32822
H7a' -0.50971 0.46332 -0.29497
H7b' -0.42743 0.54320 -0.36475
C8 -0.14456 0.19992 -0.59017
H8a -0.21044 0.05798 -0.61202
H8b 0.01812 0.23613 -0.58645
H8c -0.18355 0.29019 -0.62099
C8' 0.16423 1.03840 -0.23159
H8a' 0.29665 1.07564 -0.19859
H8b' 0.05278 1.08575 -0.21044
H8c' 0.20839 1.11565 -0.27117
C1D -0.14846 0.55195 -0.11423
C2D -0.13643 0.39439 -0.08983
C3D 0.04513 0.40120 -0.05953
C4D 0.21111 0.56392 -0.05400
C5D 0.19200 0.71831 -0.07917
C6D 0.01387 0.71634 -0.10957
C7D 0.05414 0.22906 -0.03359
H2D -0.26465 0.26860 -0.09409
H4D 0.35211 0.57130 -0.03077
H6D 0.00190 0.83720 -0.12875
O1D -0.08490 0.08755 -0.03748
O2D 0.23351 0.25046 -0.00573
H*1D 0.22934 0.13675 0.00966
N1D -0.34376 0.54534 -0.14695
O11D -0.47564 0.39785 -0.15540
O12D -0.35471 0.68807 -0.16230
N2D 0.37106 0.89371 -0.07326
O21D 0.52840 0.88558 -0.05308
O22D 0.34488 1.03017 -0.08902
