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#$Date: 2023-12-20 17:42:11 +0200 (Wed, 20 Dec 2023) $
#$Revision: 2996 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/68/20006848.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_20006848
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)= 1.39454E+00 E(coul)=-8.68321E+00 E(vdW)= 3.63571E+00 Density= 1.40757           
;
_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                105.65
_cell_angle_beta                 105.95
_cell_angle_gamma                108.74
_cell_formula_units_Z            2
_cell_length_a                   8.584
_cell_length_b                   12.121
_cell_length_c                   12.529
_cell_volume                     1091.345
_cod_data_source_file            XXV-1_Dzyabchenko_00057__1.39454E_00.cif
_cod_data_source_block           00057_+1.39454E+00
_cod_original_sg_symbol_H-M      'P -1    '
_tcod_database_code              20006848
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 0.44846 0.15219 0.47530
H0 0.43721 0.09049 0.52397
H0' 0.58374 0.22651 0.51828
N1 0.41226 0.07905 0.35160
C1 0.41746 0.15561 0.28240
C2 0.44804 0.11944 0.17752
H2 0.46763 0.03443 0.15109
C3 0.45560 0.19193 0.10971
H3 0.47954 0.16226 0.02898
C4 0.43519 0.30418 0.14512
C5 0.40607 0.33948 0.24969
H5 0.38929 0.42559 0.27873
C6 0.39549 0.26638 0.31859
C7 0.36329 0.30795 0.43322
H7a 0.48144 0.39076 0.50257
H7b 0.25366 0.33551 0.41673
N1' 0.32422 0.20900 0.48045
C1' 0.14306 0.11453 0.41964
C2' 0.00922 0.14020 0.44822
H2' 0.04561 0.23090 0.51602
C3' -0.16609 0.05063 0.39208
H3' -0.26743 0.07243 0.41562
C4' -0.21371 -0.06854 0.30640
C5' -0.07965 -0.09316 0.27936
H5' -0.11315 -0.18438 0.21318
C6' 0.09817 -0.00304 0.33404
C7' 0.24246 -0.03320 0.30224
H7a' 0.26609 -0.10159 0.33765
H7b' 0.19843 -0.07640 0.20519
C8 0.44539 0.38386 0.07074
H8a 0.56422 0.40132 0.05064
H8b 0.44996 0.47489 0.11776
H8c 0.32990 0.33675 -0.01482
C8' -0.40621 -0.16692 0.24559
H8a' -0.49712 -0.12450 0.25818
H8b' -0.42652 -0.23979 0.28168
H8c' -0.44523 -0.21283 0.14903
C1D -0.03410 -0.47644 -0.18033
C2D -0.03367 -0.36269 -0.12000
C3D 0.03573 -0.26045 -0.14981
C4D 0.10330 -0.27296 -0.23877
C5D 0.10009 -0.38874 -0.29679
C6D 0.03213 -0.49223 -0.26940
C7D 0.03463 -0.13859 -0.08328
H2D -0.08587 -0.35296 -0.05124
H4D 0.15726 -0.19499 -0.26275
H6D 0.03075 -0.58111 -0.31527
O1D -0.02212 -0.12460 -0.00671
O2D 0.10358 -0.04754 -0.11852
H*1D 0.09899 0.02700 -0.07306
N1D -0.10898 -0.58669 -0.14851
O11D -0.19440 -0.57855 -0.08861
O12D -0.07806 -0.67541 -0.18501
N2D 0.17218 -0.40274 -0.39312
O21D 0.19499 -0.32266 -0.43289
O22D 0.20204 -0.49305 -0.42390
