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#$Date: 2023-12-20 17:40:52 +0200 (Wed, 20 Dec 2023) $
#$Revision: 2983 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/68/20006835.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_20006835
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)= 1.26333E+00 E(coul)=-9.91058E+00 E(vdW)= 5.81483E+00 Density= 1.33366           
;
_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                92.68
_cell_angle_beta                 94.68
_cell_angle_gamma                114.25
_cell_formula_units_Z            2
_cell_length_a                   7.400
_cell_length_b                   8.872
_cell_length_c                   19.380
_cell_volume                     1151.694
_cod_data_source_file            XXV-1_Dzyabchenko_00043__1.26333E_00.cif
_cod_data_source_block           00043_+1.26333E+00
_cod_original_sg_symbol_H-M      'P -1    '
_tcod_database_code              20006835
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 -0.76664 -0.41384 -0.26445
H0 -0.76311 -0.41956 -0.20870
H0' -0.87834 -0.37039 -0.28171
N1 -0.57268 -0.29838 -0.28050
C1 -0.56776 -0.29273 -0.35396
C2 -0.42669 -0.15411 -0.37975
H2 -0.32452 -0.05379 -0.34359
C3 -0.41968 -0.14440 -0.45022
H3 -0.30947 -0.03602 -0.46905
C4 -0.55517 -0.27202 -0.49754
C5 -0.69517 -0.40837 -0.47135
H5 -0.80107 -0.50884 -0.50685
C6 -0.70276 -0.42142 -0.40016
C7 -0.85876 -0.57319 -0.37306
H7a -1.00530 -0.57327 -0.38382
H7b -0.86460 -0.68538 -0.39971
N1' -0.82067 -0.57812 -0.29821
C1' -0.67213 -0.63731 -0.27939
C2' -0.72315 -0.80735 -0.28565
H2' -0.87414 -0.89064 -0.30443
C3' -0.58386 -0.86810 -0.26725
H3' -0.62655 -1.00003 -0.27246
C4' -0.38903 -0.76118 -0.24106
C5' -0.34054 -0.59290 -0.23467
H5' -0.19081 -0.50773 -0.21477
C6' -0.47882 -0.52897 -0.25394
C7' -0.42058 -0.34309 -0.24625
H7a' -0.39770 -0.29987 -0.19147
H7b' -0.28073 -0.27765 -0.26730
C8 -0.54754 -0.26003 -0.57494
H8a -0.65812 -0.21969 -0.59710
H8b -0.57584 -0.37881 -0.60179
H8c -0.40249 -0.17116 -0.58614
C8' -0.23711 -0.82861 -0.22048
H8a' -0.13836 -0.75748 -0.17478
H8b' -0.14587 -0.82440 -0.26197
H8c' -0.30905 -0.95672 -0.20827
C1D 0.47835 -0.30218 0.08069
C2D 0.33410 -0.24921 0.05822
C3D 0.37913 -0.08079 0.06566
C4D 0.56614 0.03177 0.09520
C5D 0.70594 -0.02701 0.11695
C6D 0.66614 -0.19349 0.11034
C7D 0.22064 -0.02679 0.04098
H2D 0.18954 -0.33613 0.03539
H4D 0.60308 0.16200 0.10128
H6D 0.77622 -0.23670 0.12747
O1D 0.05914 -0.11970 0.01548
O2D 0.27882 0.13572 0.05046
H*1D 0.17197 0.16190 0.03379
N1D 0.43022 -0.48348 0.07271
O11D 0.26506 -0.57488 0.04922
O12D 0.56010 -0.52466 0.09036
N2D 0.90779 0.09427 0.14881
O21D 0.93696 0.23699 0.15497
O22D 1.02630 0.04037 0.16593
