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#$Date: 2023-12-20 17:48:01 +0200 (Wed, 20 Dec 2023) $
#$Revision: 3061 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/69/20006912.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_20006912
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)= 2.41939E+00 E(coul)=-7.83831E+00 E(vdW)= 4.41102E+00 Density= 1.38829           
;
_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                82.62
_cell_angle_beta                 83.99
_cell_angle_gamma                67.27
_cell_formula_units_Z            2
_cell_length_a                   7.224
_cell_length_b                   7.272
_cell_length_c                   23.068
_cell_volume                     1106.444
_cod_data_source_file            XXV-1_Dzyabchenko_00125__2.41939E_00.cif
_cod_data_source_block           00125_+2.41939E+00
_cod_original_sg_symbol_H-M      'P -1    '
_tcod_database_code              20006912
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 0.00211 -0.62035 -0.33171
H0 -0.13976 -0.57161 -0.35201
H0' -0.02513 -0.55722 -0.29015
N1 0.08364 -0.83713 -0.32202
C1 0.27592 -0.90872 -0.29772
C2 0.34752 -1.09791 -0.26694
H2 0.25567 -1.18599 -0.26201
C3 0.53115 -1.16999 -0.24254
H3 0.58356 -1.31663 -0.21888
C4 0.64883 -1.05449 -0.24736
C5 0.57567 -0.86662 -0.27766
H5 0.66409 -0.77478 -0.28216
C6 0.39139 -0.79226 -0.30336
C7 0.31526 -0.58485 -0.33642
H7a 0.27423 -0.47166 -0.30577
H7b 0.43309 -0.56486 -0.36646
N1' 0.13934 -0.54830 -0.36891
C1' 0.18699 -0.63544 -0.42337
C2' 0.25618 -0.53940 -0.47185
H2' 0.27170 -0.40082 -0.46718
C3' 0.30128 -0.61864 -0.52500
H3' 0.35442 -0.54182 -0.56193
C4' 0.27637 -0.79551 -0.53184
C5' 0.20645 -0.88872 -0.48355
H5' 0.18657 -1.02591 -0.48767
C6' 0.16269 -0.81222 -0.42918
C7' 0.08598 -0.91852 -0.37692
H7a' -0.06632 -0.90380 -0.38326
H7b' 0.17767 -1.07711 -0.37321
C8 0.84938 -1.13424 -0.22006
H8a 0.83933 -1.20510 -0.17607
H8b 0.90281 -1.01555 -0.21729
H8c 0.96253 -1.24572 -0.24552
C8' 0.32473 -0.88092 -0.59054
H8a' 0.44331 -0.84292 -0.61547
H8b' 0.19417 -0.82384 -0.61658
H8c' 0.37565 -1.04321 -0.58516
C1D -0.63419 0.17950 -0.13456
C2D -0.46953 0.16005 -0.10526
C3D -0.38319 -0.01119 -0.06766
C4D -0.46169 -0.15971 -0.05984
C5D -0.62681 -0.13372 -0.09012
C6D -0.71625 0.03452 -0.12780
C7D -0.20540 -0.02854 -0.03654
H2D -0.40879 0.27477 -0.11129
H4D -0.39676 -0.29258 -0.03100
H6D -0.84397 0.05203 -0.15086
O1D -0.13442 0.09560 -0.04221
O2D -0.13488 -0.19696 -0.00189
H*1D -0.02263 -0.19885 0.01652
N1D -0.72765 0.36379 -0.17500
O11D -0.63385 0.46760 -0.18888
O12D -0.89003 0.39483 -0.19067
N2D -0.71206 -0.29342 -0.08173
O21D -0.62422 -0.44282 -0.05196
O22D -0.86218 -0.26101 -0.10528
