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#$Date: 2023-12-20 17:45:36 +0200 (Wed, 20 Dec 2023) $
#$Revision: 3033 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/68/20006885.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_20006885
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)= 1.92641E+00 E(coul)=-8.16994E+00 E(vdW)= 4.21912E+00 Density= 1.38921           
;
_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                87.96
_cell_angle_beta                 85.13
_cell_angle_gamma                82.04
_cell_formula_units_Z            2
_cell_length_a                   6.170
_cell_length_b                   8.430
_cell_length_c                   21.546
_cell_volume                     1105.547
_cod_data_source_file            XXV-1_Dzyabchenko_00094__1.92641E_00.cif
_cod_data_source_block           00094_+1.92641E+00
_cod_original_sg_symbol_H-M      'P -1    '
_tcod_database_code              20006885
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 0.76774 0.18028 0.30688
H0 0.80705 0.05552 0.32064
H0' 0.88116 0.20632 0.26792
N1 0.54523 0.20727 0.28811
C1 0.48265 0.37244 0.27229
C2 0.31275 0.41489 0.23372
H2 0.23256 0.32182 0.21651
C3 0.25040 0.57276 0.21717
H3 0.11872 0.60291 0.18726
C4 0.35754 0.69386 0.23791
C5 0.52668 0.65018 0.27581
H5 0.61153 0.74160 0.29261
C6 0.59006 0.49121 0.29377
C7 0.77690 0.44722 0.33553
H7a 0.93188 0.46405 0.30989
H7b 0.75647 0.52572 0.37490
N1' 0.79265 0.28099 0.35825
C1' 0.63851 0.25589 0.40982
C2' 0.68123 0.29563 0.46937
H2' 0.83037 0.34414 0.47521
C3' 0.53699 0.27128 0.52001
H3' 0.57333 0.30275 0.56565
C4' 0.34606 0.20434 0.51309
C5' 0.30616 0.16449 0.45387
H5' 0.15939 0.11309 0.44728
C6' 0.44876 0.19034 0.40193
C7' 0.39997 0.14511 0.33740
H7a' 0.41961 0.01541 0.33423
H7b' 0.23115 0.18892 0.32924
C8 0.28930 0.86687 0.21913
H8a 0.23951 0.87706 0.17183
H8b 0.42254 0.93730 0.22137
H8c 0.15123 0.92086 0.24949
C8' 0.18901 0.17675 0.56890
H8a' 0.27022 0.17140 0.61187
H8b' 0.12223 0.06531 0.56554
H8c' 0.05229 0.27294 0.57294
C1D -0.66112 -0.19795 -0.11179
C2D -0.50865 -0.12597 -0.08354
C3D -0.34214 -0.22206 -0.05513
C4D -0.33001 -0.38750 -0.05528
C5D -0.48638 -0.45429 -0.08416
C6D -0.65396 -0.36236 -0.11281
C7D -0.17949 -0.14131 -0.02494
H2D -0.51794 0.00188 -0.08341
H4D -0.20258 -0.46316 -0.03357
H6D -0.77352 -0.41617 -0.13493
O1D -0.18500 -0.00014 -0.02395
O2D -0.02813 -0.24351 0.00067
H*1D 0.06969 -0.18500 0.01897
N1D -0.84059 -0.09510 -0.14244
O11D -0.82222 0.04298 -0.15097
O12D -0.99063 -0.15801 -0.15624
N2D -0.47364 -0.63265 -0.08430
O21D -0.31252 -0.70925 -0.06653
O22D -0.62538 -0.68665 -0.10197
