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#$Date: 2023-12-20 17:48:10 +0200 (Wed, 20 Dec 2023) $
#$Revision: 3063 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/69/20006914.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_20006914
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)= 2.46130E+00 E(coul)=-1.05220E+01 E(vdW)= 7.24841E+00 Density= 1.36529           
;
_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                98.78
_cell_angle_beta                 99.24
_cell_angle_gamma                91.36
_cell_formula_units_Z            2
_cell_length_a                   8.521
_cell_length_b                   9.634
_cell_length_c                   14.067
_cell_volume                     1125.060
_cod_data_source_file            XXV-1_Dzyabchenko_00127__2.46130E_00.cif
_cod_data_source_block           00127_+2.46130E+00
_cod_original_sg_symbol_H-M      'P -1    '
_tcod_database_code              20006914
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 0.23857 -0.59589 -0.18887
H0 0.25721 -0.61406 -0.11388
H0' 0.13318 -0.65718 -0.22770
N1 0.21519 -0.44770 -0.19062
C1 0.19748 -0.41774 -0.28813
C2 0.12123 -0.29766 -0.31048
H2 0.07682 -0.23011 -0.25358
C3 0.10097 -0.26684 -0.40393
H3 0.04156 -0.17350 -0.41962
C4 0.15438 -0.35593 -0.47877
C5 0.22891 -0.47514 -0.45584
H5 0.27170 -0.54538 -0.51233
C6 0.25247 -0.50703 -0.36137
C7 0.33495 -0.63910 -0.33861
H7a 0.25803 -0.73134 -0.37139
H7b 0.44272 -0.64848 -0.37024
N1' 0.37417 -0.64128 -0.23387
C1' 0.51497 -0.55850 -0.18765
C2' 0.66345 -0.61241 -0.19539
H2' 0.66870 -0.71583 -0.23598
C3' 0.80104 -0.53575 -0.15084
H3' 0.91460 -0.57950 -0.15771
C4' 0.79522 -0.40307 -0.09583
C5' 0.64729 -0.35110 -0.08817
H5' 0.63967 -0.24865 -0.04634
C6' 0.50675 -0.42636 -0.13390
C7' 0.34586 -0.36611 -0.12399
H7a' 0.32361 -0.36472 -0.04989
H7b' 0.34557 -0.25828 -0.13715
C8 0.13068 -0.32210 -0.58148
H8a 0.04124 -0.24473 -0.59126
H8b 0.09246 -0.41518 -0.63478
H8c 0.24028 -0.27922 -0.59820
C8' 0.94688 -0.32018 -0.04667
H8a' 1.03136 -0.38669 -0.01134
H8b' 0.92393 -0.23490 0.00836
H8c' 1.00433 -0.27494 -0.09920
C1D -0.42273 -0.06842 -0.34351
C2D -0.29816 -0.05791 -0.26639
C3D -0.32641 -0.00862 -0.17296
C4D -0.47747 0.02927 -0.15779
C5D -0.59863 0.01697 -0.23726
C6D -0.57468 -0.03160 -0.33104
C7D -0.18979 0.00172 -0.09089
H2D -0.18139 -0.08718 -0.27806
H4D -0.50109 0.06745 -0.08617
H6D -0.66990 -0.04041 -0.39166
O1D -0.05909 -0.02978 -0.10126
O2D -0.22945 0.04975 -0.00518
H*1D -0.13793 0.05382 0.04366
N1D -0.39254 -0.12158 -0.44422
O11D -0.25744 -0.13371 -0.45505
O12D -0.50565 -0.14831 -0.50702
N2D -0.76167 0.05770 -0.22103
O21D -0.77949 0.09669 -0.13903
O22D -0.86308 0.04860 -0.29099
