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#$Date: 2023-12-20 17:46:43 +0200 (Wed, 20 Dec 2023) $
#$Revision: 3046 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/68/20006898.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_20006898
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)= 2.12302E+00 E(coul)=-8.57391E+00 E(vdW)= 5.18111E+00 Density= 1.37958           
;
_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                88.15
_cell_angle_beta                 88.04
_cell_angle_gamma                77.71
_cell_formula_units_Z            2
_cell_length_a                   6.079
_cell_length_b                   8.849
_cell_length_c                   21.205
_cell_volume                     1113.524
_cod_data_source_file            XXV-1_Dzyabchenko_00108__2.12302E_00.cif
_cod_data_source_block           00108_+2.12302E+00
_cod_original_sg_symbol_H-M      'P -1    '
_tcod_database_code              20006898
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 -0.45460 0.69711 -0.29168
H0 -0.48051 0.69386 -0.24092
H0' -0.58690 0.78572 -0.31155
N1 -0.23761 0.73488 -0.30639
C1 -0.19168 0.73335 -0.37296
C2 -0.03696 0.81558 -0.39860
H2 0.04434 0.87902 -0.36754
C3 0.00897 0.81756 -0.46260
H3 0.12907 0.88200 -0.48143
C4 -0.10031 0.73901 -0.50343
C5 -0.25443 0.65868 -0.47749
H5 -0.34051 0.59665 -0.50803
C6 -0.30077 0.65358 -0.41273
C7 -0.47136 0.56408 -0.38572
H7a -0.64007 0.62289 -0.39878
H7b -0.44073 0.44998 -0.40552
N1' -0.46693 0.54894 -0.31694
C1' -0.28840 0.42938 -0.29419
C2' -0.31140 0.27608 -0.29427
H2' -0.46411 0.25116 -0.31138
C3' -0.14336 0.15866 -0.27206
H3' -0.16471 0.04095 -0.27251
C4' 0.05271 0.19039 -0.24817
C5' 0.07297 0.34294 -0.24797
H5' 0.22318 0.37037 -0.22995
C6' -0.09402 0.46313 -0.27108
C7' -0.06641 0.62977 -0.27017
H7a' -0.07858 0.66853 -0.22179
H7b' 0.09897 0.63812 -0.28864
C8 -0.05074 0.74268 -0.57375
H8a -0.18338 0.82263 -0.59812
H8b -0.03631 0.62947 -0.59355
H8c 0.10595 0.77985 -0.58436
C8' 0.23589 0.06103 -0.22336
H8a' 0.17520 -0.04523 -0.21575
H8b' 0.29692 0.09031 -0.17889
H8c' 0.37842 0.03668 -0.25652
C1D -0.11663 -0.25658 0.05412
C2D -0.08202 -0.10942 0.06246
C3D 0.10798 -0.09216 0.09362
C4D 0.25987 -0.22102 0.11587
C5D 0.21824 -0.36618 0.10643
C6D 0.03118 -0.38746 0.07568
C7D 0.14146 0.06809 0.10202
H2D -0.19933 -0.00978 0.04527
H4D 0.40712 -0.20957 0.13998
H6D 0.00175 -0.50071 0.06880
O1D 0.01495 0.18084 0.08358
O2D 0.32712 0.07156 0.13221
H*1D 0.33858 0.17611 0.13601
N1D -0.32090 -0.27571 0.02046
O11D -0.44556 -0.16116 0.00221
O12D -0.34556 -0.40440 0.01418
N2D 0.38251 -0.50507 0.13022
O21D 0.55429 -0.48435 0.15025
O22D 0.33110 -0.62732 0.12770
