#------------------------------------------------------------------------------
#$Date: 2023-12-20 17:43:10 +0200 (Wed, 20 Dec 2023) $
#$Revision: 3007 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/68/20006859.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_20006859
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)= 1.57571E+00 E(coul)=-6.93523E+00 E(vdW)= 3.26701E+00 Density= 1.43102           
;
_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                78.34
_cell_angle_beta                 86.19
_cell_angle_gamma                78.77
_cell_formula_units_Z            2
_cell_length_a                   7.781
_cell_length_b                   11.723
_cell_length_c                   12.255
_cell_volume                     1073.404
_cod_data_source_file            XXV-1_Dzyabchenko_00068__1.57571E_00.cif
_cod_data_source_block           00068_+1.57571E+00
_cod_original_sg_symbol_H-M      'P -1    '
_tcod_database_code              20006859
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 0.03536 0.09157 0.28678
H0 -0.05501 0.03868 0.33276
H0' -0.03499 0.18140 0.26100
N1 0.17600 0.09095 0.35890
C1 0.30303 0.15532 0.29992
C2 0.41224 0.20015 0.35939
H2 0.39802 0.18547 0.44880
C3 0.53454 0.26352 0.30483
H3 0.61756 0.29746 0.35245
C4 0.55061 0.28573 0.18869
C5 0.44083 0.24147 0.13059
H5 0.45111 0.25711 0.04082
C6 0.31791 0.17571 0.18447
C7 0.19910 0.12827 0.11803
H7a 0.10449 0.20129 0.07443
H7b 0.27510 0.08564 0.05520
N1' 0.10263 0.04441 0.18855
C1' 0.20362 -0.07236 0.21887
C2' 0.22822 -0.14794 0.14259
H2' 0.16990 -0.11659 0.06230
C3' 0.32330 -0.26126 0.16984
H3' 0.34059 -0.31825 0.10963
C4' 0.39539 -0.30373 0.27491
C5' 0.36918 -0.22822 0.35009
H5' 0.42406 -0.25884 0.43168
C6' 0.27538 -0.11266 0.32345
C7' 0.24894 -0.03184 0.40813
H7a' 0.15981 -0.06263 0.47482
H7b' 0.37206 -0.03496 0.44594
C8 0.68440 0.35601 0.12918
H8a 0.62165 0.43535 0.07350
H8b 0.77707 0.30411 0.07989
H8c 0.75817 0.38400 0.18797
C8' 0.49833 -0.42871 0.30454
H8a' 0.44919 -0.48816 0.26204
H8b' 0.49044 -0.46315 0.39336
H8c' 0.63588 -0.43220 0.28049
C1D 0.18202 -0.80712 -0.28603
C2D 0.15567 -0.74145 -0.20272
C3D 0.03912 -0.63397 -0.21971
C4D -0.04898 -0.59370 -0.31887
C5D -0.01843 -0.66248 -0.39997
C6D 0.09648 -0.76967 -0.38582
C7D 0.01301 -0.56473 -0.12838
H2D 0.22372 -0.77253 -0.12607
H4D -0.13924 -0.51101 -0.33318
H6D 0.11846 -0.82170 -0.44953
O1D 0.08620 -0.59655 -0.04253
O2D -0.10041 -0.46399 -0.15301
H*1D -0.11112 -0.42439 -0.09193
N1D 0.30736 -0.92285 -0.26787
O11D 0.36824 -0.95782 -0.17789
O12D 0.33819 -0.97253 -0.34471
N2D -0.11327 -0.61896 -0.50690
O21D -0.20207 -0.52241 -0.51984
O22D -0.09404 -0.68349 -0.57220
