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#$Date: 2023-12-20 17:46:53 +0200 (Wed, 20 Dec 2023) $
#$Revision: 3049 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/69/20006900.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_20006900
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)= 2.16037E+00 E(coul)=-3.93633E+00 E(vdW)= 3.92281E-01 Density= 1.44612           
;
_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                90.01
_cell_angle_beta                 98.71
_cell_angle_gamma                113.85
_cell_formula_units_Z            2
_cell_length_a                   7.765
_cell_length_b                   8.839
_cell_length_c                   17.158
_cell_volume                     1062.195
_cod_data_source_file            XXV-1_Dzyabchenko_00111__2.16037E_00.cif
_cod_data_source_block           00111_+2.16037E+00
_cod_original_sg_symbol_H-M      'P -1    '
_tcod_database_code              20006900
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 -0.36628 0.06601 0.18767
H0 -0.40839 -0.05665 0.16011
H0' -0.48531 0.06847 0.21255
N1 -0.20451 0.10009 0.25007
C1 -0.13836 0.26417 0.28573
C2 -0.03272 0.30209 0.36176
H2 -0.00367 0.20633 0.39211
C3 0.03119 0.45849 0.39793
H3 0.11252 0.48510 0.45677
C4 -0.01030 0.58220 0.35981
C5 -0.11619 0.54282 0.28463
H5 -0.14957 0.63642 0.25385
C6 -0.17983 0.38582 0.24664
C7 -0.29609 0.34657 0.16388
H7a -0.43718 0.34258 0.16579
H7b -0.22921 0.44355 0.12588
N1' -0.31961 0.18741 0.12876
C1' -0.15713 0.19386 0.09691
C2' -0.12862 0.25601 0.02312
H2' -0.23040 0.29751 -0.00844
C3' 0.02542 0.26217 -0.00941
H3' 0.04466 0.31059 -0.06657
C4' 0.15530 0.20440 0.03019
C5' 0.12485 0.14208 0.10309
H5' 0.22355 0.09720 0.13497
C6' -0.02879 0.13700 0.13745
C7' -0.05817 0.06762 0.21778
H7a' -0.10130 -0.06579 0.21280
H7b' 0.07459 0.11956 0.25912
C8 0.05931 0.75326 0.40021
H8a -0.00438 0.74934 0.45276
H8b 0.02392 0.83681 0.36132
H8c 0.21323 0.80662 0.41849
C8' 0.32329 0.21051 -0.00626
H8a' 0.29255 0.20611 -0.07033
H8b' 0.35960 0.10712 0.00971
H8c' 0.44882 0.32410 0.01326
C1D -0.36393 -0.64373 -0.27333
C2D -0.37763 -0.49399 -0.28409
C3D -0.48638 -0.47668 -0.35274
C4D -0.57937 -0.60804 -0.40935
C5D -0.56154 -0.75574 -0.39603
C6D -0.45465 -0.77714 -0.32849
C7D -0.49887 -0.31362 -0.36293
H2D -0.30581 -0.39242 -0.24036
H4D -0.66374 -0.59658 -0.46258
H6D -0.44250 -0.89237 -0.31919
O1D -0.42119 -0.19869 -0.31571
O2D -0.60571 -0.31033 -0.43018
H*1D -0.60788 -0.20393 -0.43306
N1D -0.24702 -0.66297 -0.19943
O11D -0.19532 -0.55692 -0.14755
O12D -0.21305 -0.78303 -0.19736
N2D -0.66193 -0.89742 -0.45699
O21D -0.76296 -0.87887 -0.51229
O22D -0.63432 -1.01955 -0.44644
