#------------------------------------------------------------------------------
#$Date: 2023-12-20 17:43:32 +0200 (Wed, 20 Dec 2023) $
#$Revision: 3010 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/68/20006862.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_20006862
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)= 1.59087E+00 E(coul)=-1.05750E+01 E(vdW)= 6.13024E+00 Density= 1.38414           
;
_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                93.47
_cell_angle_beta                 94.76
_cell_angle_gamma                102.28
_cell_formula_units_Z            2
_cell_length_a                   6.347
_cell_length_b                   12.249
_cell_length_c                   14.706
_cell_volume                     1109.704
_cod_data_source_file            XXV-1_Dzyabchenko_00071__1.59087E_00.cif
_cod_data_source_block           00071_+1.59087E+00
_cod_original_sg_symbol_H-M      'P -1    '
_tcod_database_code              20006862
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 0.71854 -0.18274 0.19221
H0 0.68975 -0.24851 0.13712
H0' 0.84568 -0.11490 0.17572
N1 0.52119 -0.14277 0.20029
C1 0.54891 -0.05926 0.27514
C2 0.41251 0.01603 0.27613
H2 0.28919 0.00973 0.22009
C3 0.43673 0.09804 0.34681
H3 0.32959 0.15544 0.34617
C4 0.60008 0.10873 0.41853
C5 0.73520 0.03403 0.41651
H5 0.86218 0.04033 0.47129
C6 0.71121 -0.05053 0.34618
C7 0.86270 -0.13137 0.34602
H7a 1.02335 -0.08744 0.33249
H7b 0.87916 -0.16330 0.41270
N1' 0.78864 -0.22541 0.27672
C1' 0.62137 -0.31186 0.30340
C2' 0.67588 -0.38888 0.36200
H2' 0.84360 -0.38164 0.38574
C3' 0.51862 -0.47370 0.38813
H3' 0.56437 -0.53240 0.43344
C4' 0.30132 -0.48553 0.35567
C5' 0.24942 -0.40907 0.29714
H5' 0.08257 -0.41621 0.27136
C6' 0.40604 -0.32171 0.27095
C7' 0.34345 -0.23900 0.20642
H7a' 0.29525 -0.28054 0.13813
H7b' 0.20513 -0.20964 0.22842
C8 0.62720 0.19956 0.49561
H8a 0.77563 0.26237 0.49347
H8b 0.63368 0.16524 0.56175
H8c 0.49370 0.24230 0.49135
C8' 0.12980 -0.57926 0.38437
H8a' 0.18737 -0.65654 0.38686
H8b' -0.01595 -0.59562 0.33720
H8c' 0.08542 -0.55876 0.45206
C1D 0.80314 0.23397 0.14469
C2D 0.61771 0.15832 0.10798
C3D 0.44445 0.19863 0.07001
C4D 0.45836 0.31306 0.06916
C5D 0.64736 0.38570 0.10672
C6D 0.82253 0.34849 0.14500
C7D 0.24596 0.11513 0.03080
H2D 0.60686 0.06988 0.10862
H4D 0.32613 0.34540 0.04013
H6D 0.96750 0.40597 0.17375
O1D 0.22859 0.01670 0.03039
O2D 0.09097 0.16223 -0.00353
H*1D -0.03008 0.10501 -0.02723
N1D 0.98981 0.19089 0.18582
O11D 0.96641 0.09193 0.18744
O12D 1.14988 0.25839 0.21422
N2D 0.66239 0.50904 0.10598
O21D 0.49694 0.53976 0.09382
O22D 0.83868 0.56864 0.11738
