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#$Date: 2023-12-20 17:44:56 +0200 (Wed, 20 Dec 2023) $
#$Revision: 3025 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/68/20006877.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_20006877
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)= 1.84690E+00 E(coul)=-6.90268E+00 E(vdW)= 2.16789E+00 Density= 1.41321           
;
_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                92.45
_cell_angle_beta                 102.39
_cell_angle_gamma                103.80
_cell_formula_units_Z            2
_cell_length_a                   8.502
_cell_length_b                   8.750
_cell_length_c                   15.479
_cell_volume                     1086.868
_cod_data_source_file            XXV-1_Dzyabchenko_00086__1.84690E_00.cif
_cod_data_source_block           00086_+1.84690E+00
_cod_original_sg_symbol_H-M      'P -1    '
_tcod_database_code              20006877
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 -0.89850 0.17573 0.22998
H0 -1.02251 0.15351 0.18775
H0' -0.82223 0.28247 0.21259
N1 -0.90805 0.19735 0.32191
C1 -0.74775 0.21974 0.38042
C2 -0.71744 0.29493 0.46569
H2 -0.81578 0.33500 0.48554
C3 -0.56384 0.31960 0.52317
H3 -0.54305 0.37810 0.58878
C4 -0.43419 0.27184 0.49711
C5 -0.46544 0.19830 0.41221
H5 -0.36745 0.15984 0.39061
C6 -0.62083 0.17033 0.35352
C7 -0.65107 0.08909 0.26053
H7a -0.58362 0.16773 0.22070
H7b -0.60377 -0.01548 0.26334
N1' -0.82720 0.04479 0.21516
C1' -0.91975 -0.09751 0.24122
C2' -0.91032 -0.24306 0.20559
H2' -0.83353 -0.24498 0.15883
C3' -0.99935 -0.38204 0.22873
H3' -0.99034 -0.49329 0.20033
C4' -1.10281 -0.38064 0.28749
C5' -1.11195 -0.23560 0.32196
H5' -1.19059 -0.23139 0.36771
C6' -1.02094 -0.09366 0.30026
C7' -1.03385 0.06396 0.33938
H7a' -1.15588 0.08194 0.31106
H7b' -1.02200 0.06382 0.41042
C8 -0.26541 0.30029 0.56029
H8a -0.16603 0.32647 0.52506
H8b -0.25411 0.19759 0.59553
H8c -0.24432 0.39985 0.60943
C8' -1.20080 -0.53402 0.31207
H8a' -1.25630 -0.61939 0.25405
H8b' -1.30030 -0.51556 0.34157
H8c' -1.12132 -0.58721 0.35956
C1D 0.41317 0.31293 -0.13310
C2D 0.39097 0.15381 -0.12287
C3D 0.29843 0.08836 -0.06362
C4D 0.22974 0.18185 -0.01571
C5D 0.25525 0.34068 -0.02813
C6D 0.34653 0.40950 -0.08644
C7D 0.27630 -0.08385 -0.05380
H2D 0.44402 0.08150 -0.15988
H4D 0.15808 0.13308 0.03022
H6D 0.36496 0.53265 -0.09519
O1D 0.33331 -0.16725 -0.09373
O2D 0.18636 -0.13412 0.00414
H*1D 0.17694 -0.24386 0.00731
N1D 0.51247 0.38356 -0.19701
O11D 0.54293 0.29471 -0.24775
O12D 0.55486 0.52423 -0.19288
N2D 0.18114 0.44148 0.02337
O21D 0.07086 0.37590 0.05540
O22D 0.23726 0.58096 0.02914
