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#$Date: 2023-12-20 17:47:18 +0200 (Wed, 20 Dec 2023) $
#$Revision: 3054 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/69/20006905.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_20006905
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)= 2.27785E+00 E(coul)=-9.45774E+00 E(vdW)= 4.87732E+00 Density= 1.36084           
;
_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                82.90
_cell_angle_beta                 86.44
_cell_angle_gamma                73.09
_cell_formula_units_Z            2
_cell_length_a                   7.374
_cell_length_b                   9.003
_cell_length_c                   17.916
_cell_volume                     1128.829
_cod_data_source_file            XXV-1_Dzyabchenko_00116__2.27785E_00.cif
_cod_data_source_block           00116_+2.27785E+00
_cod_original_sg_symbol_H-M      'P -1    '
_tcod_database_code              20006905
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 -0.07987 0.46659 0.22483
H0 -0.01815 0.34573 0.21491
H0' -0.05213 0.54015 0.17553
N1 -0.28276 0.49568 0.23725
C1 -0.36908 0.65232 0.25409
C2 -0.56197 0.72039 0.24241
H2 -0.64180 0.65325 0.22066
C3 -0.64857 0.87152 0.25738
H3 -0.79786 0.92191 0.24788
C4 -0.54498 0.96090 0.28365
C5 -0.35357 0.89246 0.29457
H5 -0.27060 0.95894 0.31507
C6 -0.26399 0.73888 0.28073
C7 -0.05308 0.66709 0.29332
H7a 0.02753 0.72072 0.25098
H7b -0.01705 0.69013 0.34757
N1' 0.00728 0.49869 0.28903
C1' -0.03334 0.40917 0.35621
C2' 0.08505 0.38048 0.41720
H2' 0.20527 0.42627 0.41221
C3' 0.05065 0.29333 0.48234
H3' 0.14410 0.27246 0.52879
C4' -0.10202 0.22990 0.48855
C5' -0.21773 0.25832 0.42752
H5' -0.33697 0.21101 0.43102
C6' -0.18667 0.34811 0.36150
C7' -0.31672 0.37714 0.29538
H7a' -0.29504 0.26944 0.27001
H7b' -0.46360 0.41271 0.31451
C8 -0.64083 1.12711 0.29945
H8a -0.62683 1.20959 0.25135
H8b -0.57985 1.15612 0.34723
H8c -0.79137 1.14533 0.31168
C8' -0.13827 0.13334 0.56002
H8a' -0.00692 0.07211 0.58831
H8b' -0.20588 0.04687 0.54856
H8c' -0.22989 0.20649 0.59922
C1D -0.40926 -0.35527 -0.08324
C2D -0.27729 -0.28595 -0.06389
C3D -0.32263 -0.12406 -0.07142
C4D -0.49777 -0.03410 -0.09796
C5D -0.62549 -0.10866 -0.11665
C6D -0.58503 -0.26923 -0.10986
C7D -0.17755 -0.05207 -0.05012
H2D -0.14192 -0.35540 -0.04337
H4D -0.53477 0.09083 -0.10407
H6D -0.68567 -0.32489 -0.12460
O1D -0.02640 -0.12550 -0.02723
O2D -0.23488 0.10241 -0.05940
H*1D -0.13684 0.14081 -0.04496
N1D -0.36087 -0.52950 -0.07516
O11D -0.19897 -0.60087 -0.06558
O12D -0.48752 -0.58559 -0.07869
N2D -0.81442 -0.01203 -0.14514
O21D -0.86893 0.11948 -0.13033
O22D -0.89824 -0.07257 -0.18084
