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#$Date: 2023-12-20 17:48:49 +0200 (Wed, 20 Dec 2023) $
#$Revision: 3071 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/69/20006922.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_20006922
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)= 2.51445E+00 E(coul)=-7.41673E+00 E(vdW)= 4.54774E+00 Density= 1.37875           
;
_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                82.91
_cell_angle_beta                 89.12
_cell_angle_gamma                79.58
_cell_formula_units_Z            2
_cell_length_a                   7.635
_cell_length_b                   8.537
_cell_length_c                   17.511
_cell_volume                     1113.932
_cod_data_source_file            XXV-1_Dzyabchenko_00135__2.51445E_00.cif
_cod_data_source_block           00135_+2.51445E+00
_cod_original_sg_symbol_H-M      'P -1    '
_tcod_database_code              20006922
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 0.20717 0.05702 0.27769
H0 0.09508 0.14339 0.29388
H0' 0.30179 0.02838 0.32498
N1 0.14460 -0.08690 0.26277
C1 0.28717 -0.20165 0.23767
C2 0.27266 -0.36317 0.24572
H2 0.15403 -0.39803 0.27098
C3 0.40851 -0.47660 0.22281
H3 0.39457 -0.60085 0.22961
C4 0.56490 -0.43296 0.19191
C5 0.57819 -0.27257 0.18466
H5 0.69745 -0.23578 0.16072
C6 0.44103 -0.15576 0.20655
C7 0.45996 0.01974 0.19780
H7a 0.55740 0.03725 0.23909
H7b 0.50906 0.05452 0.14105
N1' 0.29232 0.12625 0.21047
C1' 0.17451 0.15908 0.14549
C2' 0.20355 0.27253 0.08458
H2' 0.31430 0.33345 0.08798
C3' 0.09131 0.30787 0.02162
H3' 0.11615 0.39609 -0.02481
C4' -0.05550 0.23256 0.01769
C5' -0.08356 0.12102 0.07866
H5' -0.19574 0.06083 0.07686
C6' 0.03006 0.08206 0.14238
C7' -0.00464 -0.04125 0.20851
H7a' -0.12205 0.00724 0.23981
H7b' -0.03211 -0.14756 0.18660
C8 0.71414 -0.55833 0.16734
H8a 0.71704 -0.67346 0.20199
H8b 0.84267 -0.52389 0.17315
H8c 0.69809 -0.57602 0.10766
C8' -0.17932 0.27303 -0.05131
H8a' -0.30316 0.34910 -0.03787
H8b' -0.21198 0.16563 -0.07036
H8c' -0.11949 0.33693 -0.09938
C1D -0.39939 -0.34792 0.39235
C2D -0.53549 -0.24165 0.42077
C3D -0.69286 -0.29364 0.44291
C4D -0.71225 -0.44985 0.43645
C5D -0.57231 -0.55208 0.40766
C6D -0.41417 -0.50434 0.38514
C7D -0.83786 -0.17645 0.47344
H2D -0.52059 -0.12091 0.42578
H4D -0.83279 -0.49169 0.45329
H6D -0.30731 -0.58515 0.36298
O1D -0.82575 -0.04199 0.47973
O2D -0.98165 -0.23802 0.49280
H*1D -1.06837 -0.15797 0.51167
N1D -0.22985 -0.29222 0.36843
O11D -0.22898 -0.15207 0.36467
O12D -0.10664 -0.39184 0.35466
N2D -0.59275 -0.72057 0.40082
O21D -0.73037 -0.75882 0.42113
O22D -0.47032 -0.80570 0.37550
