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#$Date: 2023-12-20 17:50:35 +0200 (Wed, 20 Dec 2023) $
#$Revision: 3090 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/69/20006941.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_20006941
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)= 2.79568E+00 E(coul)=-4.49100E+00 E(vdW)= 1.70876E+00 Density= 1.43436           
;
_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                92.20
_cell_angle_beta                 93.97
_cell_angle_gamma                108.25
_cell_formula_units_Z            2
_cell_length_a                   6.875
_cell_length_b                   7.511
_cell_length_c                   21.933
_cell_volume                     1070.869
_cod_data_source_file            XXV-1_Dzyabchenko_00154__2.79568E_00.cif
_cod_data_source_block           00154_+2.79568E+00
_cod_original_sg_symbol_H-M      'P -1    '
_tcod_database_code              20006941
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 0.93608 0.79312 0.31578
H0 0.94074 0.82182 0.26781
H0' 1.09048 0.84966 0.33786
N1 0.80334 0.88405 0.34341
C1 0.78502 0.84255 0.40623
C2 0.72700 0.96219 0.44601
H2 0.69772 1.08400 0.42845
C3 0.71013 0.92692 0.50686
H3 0.66520 1.02135 0.53682
C4 0.75327 0.77202 0.53037
C5 0.81192 0.65505 0.49057
H5 0.84541 0.53410 0.50759
C6 0.82704 0.68705 0.42864
C7 0.89201 0.55557 0.38607
H7a 1.05367 0.57199 0.39690
H7b 0.80648 0.41089 0.39275
N1' 0.86302 0.59191 0.32166
C1' 0.65565 0.51248 0.29558
C2' 0.58122 0.32186 0.27736
H2' 0.68230 0.23854 0.28323
C3' 0.38293 0.24184 0.25153
H3' 0.32858 0.09421 0.23773
C4' 0.25253 0.34998 0.24223
C5' 0.32848 0.53907 0.26012
H5' 0.23050 0.62547 0.25360
C6' 0.52787 0.62201 0.28713
C7' 0.60667 0.83054 0.30630
H7a' 0.62688 0.91158 0.26586
H7b' 0.49511 0.86961 0.33170
C8 0.73579 0.73465 0.59733
H8a 0.88655 0.76581 0.62188
H8b 0.65100 0.58896 0.60311
H8c 0.65702 0.82114 0.61930
C8' 0.03559 0.26126 0.21339
H8a' 0.03502 0.21140 0.16621
H8b' -0.04999 0.36036 0.21351
H8c' -0.04710 0.14152 0.23788
C1D -0.10166 0.61426 0.11167
C2D -0.10072 0.44346 0.08636
C3D 0.07307 0.43344 0.05961
C4D 0.24243 0.59278 0.05847
C5D 0.23452 0.76086 0.08440
C6D 0.06433 0.77576 0.11134
C7D 0.07015 0.24722 0.03258
H2D -0.23155 0.32027 0.08722
H4D 0.37753 0.58726 0.03801
H6D 0.06099 0.90705 0.13118
O1D -0.07207 0.10814 0.03276
O2D 0.24283 0.25313 0.00834
H*1D 0.23123 0.13108 -0.00797
N1D -0.28906 0.62570 0.14041
O11D -0.43556 0.48805 0.13604
O12D -0.27943 0.77193 0.16567
N2D 0.41673 0.93285 0.08317
O21D 0.55787 0.91767 0.05714
O22D 0.40915 1.07386 0.10817
