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#$Date: 2023-12-20 17:48:44 +0200 (Wed, 20 Dec 2023) $
#$Revision: 3070 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/69/20006921.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_20006921
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)= 2.50953E+00 E(coul)=-7.90057E+00 E(vdW)= 4.74086E+00 Density= 1.36837           
;
_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                76.59
_cell_angle_beta                 89.25
_cell_angle_gamma                76.41
_cell_formula_units_Z            2
_cell_length_a                   8.523
_cell_length_b                   8.886
_cell_length_c                   15.691
_cell_volume                     1122.521
_cod_data_source_file            XXV-1_Dzyabchenko_00134__2.50953E_00.cif
_cod_data_source_block           00134_+2.50953E+00
_cod_original_sg_symbol_H-M      'P -1    '
_tcod_database_code              20006921
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 -0.66997 0.09767 -0.21602
H0 -0.80041 0.13785 -0.22019
H0' -0.63309 0.02804 -0.15008
N1 -0.62013 -0.00071 -0.27805
C1 -0.44792 -0.05041 -0.27768
C2 -0.37685 -0.18531 -0.30777
H2 -0.45365 -0.24954 -0.33049
C3 -0.21138 -0.23698 -0.30736
H3 -0.15896 -0.34165 -0.33086
C4 -0.11083 -0.15685 -0.27577
C5 -0.18272 -0.02383 -0.24559
H5 -0.10762 0.04042 -0.22112
C6 -0.35000 0.03154 -0.24664
C7 -0.42523 0.17833 -0.21294
H7a -0.40648 0.15140 -0.14208
H7b -0.36682 0.27369 -0.24006
N1' -0.59878 0.23417 -0.23388
C1' -0.63825 0.32567 -0.32188
C2' -0.63142 0.48510 -0.34321
H2' -0.59685 0.53603 -0.29262
C3' -0.67035 0.57662 -0.42716
H3' -0.66437 0.69968 -0.44221
C4' -0.71957 0.51265 -0.49263
C5' -0.72684 0.35470 -0.47056
H5' -0.76401 0.30239 -0.52005
C6' -0.68572 0.25961 -0.38622
C7' -0.69506 0.08618 -0.36410
H7a' -0.82077 0.07944 -0.36434
H7b' -0.63754 0.02733 -0.41350
C8 0.07071 -0.21521 -0.27489
H8a 0.10763 -0.34410 -0.25288
H8b 0.13017 -0.16497 -0.23155
H8c 0.11576 -0.18266 -0.34000
C8' -0.76342 0.61404 -0.58454
H8a' -0.89361 0.65220 -0.59633
H8b' -0.71433 0.54912 -0.63325
H8c' -0.71712 0.72058 -0.59547
C1D 0.15890 0.47922 0.11405
C2D 0.09554 0.36837 0.08635
C3D 0.19971 0.24601 0.05806
C4D 0.36452 0.23590 0.05778
C5D 0.42254 0.34964 0.08610
C6D 0.32243 0.47275 0.11463
C7D 0.12817 0.12778 0.02847
H2D -0.03182 0.37612 0.08656
H4D 0.44635 0.14224 0.03615
H6D 0.36952 0.55970 0.13632
O1D -0.01221 0.13287 0.02786
O2D 0.23761 0.01644 0.00292
H*1D 0.18472 -0.05459 -0.01499
N1D 0.04713 0.61127 0.14446
O11D -0.09406 0.62772 0.13174
O12D 0.10650 0.69128 0.17947
N2D 0.60025 0.33927 0.08570
O21D 0.68295 0.23687 0.05635
O22D 0.64759 0.43398 0.11467
