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#$Date: 2023-12-20 17:39:20 +0200 (Wed, 20 Dec 2023) $
#$Revision: 2965 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/68/20006817.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_20006817
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)= 6.11883E-01 E(coul)=-8.05577E+00 E(vdW)= 3.22630E+00 Density= 1.43808           
;
_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                63.30
_cell_angle_beta                 79.98
_cell_angle_gamma                88.02
_cell_formula_units_Z            2
_cell_length_a                   6.290
_cell_length_b                   13.405
_cell_length_c                   14.416
_cell_volume                     1068.032
_cod_data_source_file            XXV-1_Dzyabchenko_00024__6.11883E-01.cif
_cod_data_source_block           00024_+6.11883E-01
_cod_original_sg_symbol_H-M      'P -1    '
_tcod_database_code              20006817
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 -0.96506 -0.26964 0.18230
H0 -1.04453 -0.21391 0.11842
H0' -1.00697 -0.24836 0.24710
N1 -1.04028 -0.38375 0.21601
C1 -0.93180 -0.46079 0.29715
C2 -1.02739 -0.56682 0.36455
H2 -1.18176 -0.58825 0.35409
C3 -0.92785 -0.64237 0.44407
H3 -1.00470 -0.72388 0.49534
C4 -0.73035 -0.61418 0.46000
C5 -0.63780 -0.50855 0.39308
H5 -0.48491 -0.48491 0.40356
C6 -0.73472 -0.43150 0.31122
C7 -0.62855 -0.31593 0.23898
H7a -0.63634 -0.26684 0.28231
H7b -0.45912 -0.32240 0.21231
N1' -0.73279 -0.25519 0.14740
C1' -0.66905 -0.28743 0.06496
C2' -0.47239 -0.24554 -0.00321
H2' -0.37281 -0.18934 0.00767
C3' -0.40774 -0.27417 -0.08396
H3' -0.25513 -0.24075 -0.13581
C4' -0.53865 -0.34462 -0.10040
C5' -0.73391 -0.38507 -0.03270
H5' -0.83759 -0.43994 -0.04355
C6' -0.80068 -0.35825 0.05039
C7' -1.01657 -0.40420 0.12346
H7a' -1.14755 -0.36523 0.08119
H7b' -1.03560 -0.49317 0.14900
C8 -0.62297 -0.69727 0.54811
H8a -0.67384 -0.68914 0.62025
H8b -0.44848 -0.68510 0.52771
H8c -0.66432 -0.78262 0.56546
C8' -0.46748 -0.37509 -0.18969
H8a' -0.60356 -0.38019 -0.22483
H8b' -0.39354 -0.45525 -0.16243
H8c' -0.35039 -0.31304 -0.25183
C1D -0.38132 0.10156 0.31846
C2D -0.25605 0.09189 0.23449
C3D -0.34270 0.03419 0.18923
C4D -0.55168 -0.01278 0.22806
C5D -0.67118 -0.00097 0.31231
C6D -0.59007 0.05582 0.35913
C7D -0.20398 0.02495 0.09859
H2D -0.09453 0.12817 0.20444
H4D -0.62072 -0.05751 0.19399
H6D -0.68495 0.06410 0.42428
O1D -0.02460 0.06411 0.06340
O2D -0.30176 -0.03151 0.06141
H*1D -0.20561 -0.03438 0.00425
N1D -0.28783 0.16350 0.36722
O11D -0.11577 0.21096 0.32442
O12D -0.39134 0.16131 0.44572
N2D -0.89666 -0.05178 0.35406
O21D -0.96140 -0.10086 0.31229
O22D -0.99688 -0.03982 0.42620
