#------------------------------------------------------------------------------
#$Date: 2023-12-20 17:41:12 +0200 (Wed, 20 Dec 2023) $
#$Revision: 2986 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/68/20006838.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_20006838
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)= 1.29727E+00 E(coul)=-8.30411E+00 E(vdW)= 4.17478E+00 Density= 1.38282           
;
_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                96.24
_cell_angle_beta                 94.91
_cell_angle_gamma                103.81
_cell_formula_units_Z            2
_cell_length_a                   6.598
_cell_length_b                   8.385
_cell_length_c                   20.939
_cell_volume                     1110.792
_cod_data_source_file            XXV-1_Dzyabchenko_00046__1.29727E_00.cif
_cod_data_source_block           00046_+1.29727E+00
_cod_original_sg_symbol_H-M      'P -1    '
_tcod_database_code              20006838
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 0.82322 0.19071 0.29309
H0 0.95322 0.29288 0.31466
H0' 0.81354 0.18666 0.24103
N1 0.86176 0.03756 0.31115
C1 0.68905 -0.10012 0.28614
C2 0.72100 -0.25908 0.27825
H2 0.87591 -0.27454 0.29107
C3 0.55822 -0.39382 0.25367
H3 0.58644 -0.51563 0.24792
C4 0.35807 -0.37434 0.23527
C5 0.32863 -0.21600 0.24294
H5 0.17526 -0.19780 0.22928
C6 0.49083 -0.07838 0.26859
C7 0.45313 0.09421 0.27639
H7a 0.42940 0.13336 0.22909
H7b 0.31141 0.09313 0.29903
N1' 0.62904 0.21691 0.31447
C1' 0.63106 0.21537 0.38272
C2' 0.49893 0.29263 0.41599
H2' 0.39833 0.35238 0.38942
C3' 0.49897 0.29465 0.48181
H3' 0.39566 0.35521 0.50658
C4' 0.63313 0.22134 0.51693
C5' 0.76436 0.14603 0.48346
H5' 0.86897 0.08805 0.50948
C6' 0.76441 0.14073 0.41671
C7' 0.91084 0.05683 0.38136
H7a' 1.07213 0.12986 0.39381
H7b' 0.90351 -0.06366 0.39648
C8 0.18010 -0.52254 0.20785
H8a 0.14508 -0.52700 0.15595
H8b 0.03789 -0.51869 0.22966
H8c 0.21935 -0.63771 0.21632
C8' 0.63364 0.22526 0.58927
H8a' 0.75948 0.32567 0.61503
H8b' 0.65505 0.11041 0.60460
H8c' 0.48681 0.24376 0.60461
C1D -0.71567 0.11065 -0.10671
C2D -0.54665 0.06100 -0.07954
C3D -0.36334 0.18044 -0.05547
C4D -0.35115 0.34665 -0.05880
C5D -0.52445 0.39060 -0.08645
C6D -0.70896 0.27513 -0.11082
C7D -0.18299 0.12352 -0.02636
H2D -0.55597 -0.06744 -0.07695
H4D -0.21088 0.44018 -0.04045
H6D -0.84149 0.31145 -0.13204
O1D -0.18805 -0.01761 -0.02272
O2D -0.01648 0.24688 -0.00496
H*1D 0.09207 0.20276 0.01287
N1D -0.91346 -0.01776 -0.13235
O11D -0.91562 -0.15839 -0.12748
O12D -1.05605 0.02898 -0.15592
N2D -0.51180 0.56978 -0.08996
O21D -0.36023 0.66788 -0.06203
O22D -0.65375 0.60298 -0.12031
