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#$Date: 2023-12-20 17:49:47 +0200 (Wed, 20 Dec 2023) $
#$Revision: 3083 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/69/20006934.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_20006934
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)= 2.75890E+00 E(coul)=-6.64913E+00 E(vdW)= 3.70684E+00 Density= 1.39818           
;
_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                98.90
_cell_angle_beta                 91.71
_cell_angle_gamma                106.25
_cell_formula_units_Z            2
_cell_length_a                   6.189
_cell_length_b                   8.412
_cell_length_c                   22.312
_cell_volume                     1098.491
_cod_data_source_file            XXV-1_Dzyabchenko_00147__2.75890E_00.cif
_cod_data_source_block           00147_+2.75890E+00
_cod_original_sg_symbol_H-M      'P -1    '
_tcod_database_code              20006934
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 -0.19725 -0.07894 -0.32039
H0 -0.18383 -0.02482 -0.27266
H0' -0.28763 -0.01423 -0.34562
N1 0.02769 -0.05618 -0.34096
C1 0.01817 -0.13285 -0.40318
C2 0.20103 -0.07867 -0.43736
H2 0.34570 0.02049 -0.41605
C3 0.19580 -0.14892 -0.49754
H3 0.33898 -0.10504 -0.52313
C4 0.00631 -0.27444 -0.52599
C5 -0.17453 -0.32638 -0.49173
H5 -0.32258 -0.42357 -0.51263
C6 -0.17104 -0.25838 -0.43053
C7 -0.37294 -0.31838 -0.39413
H7a -0.51227 -0.27596 -0.40956
H7b -0.43037 -0.45434 -0.40164
N1' -0.32264 -0.25541 -0.32896
C1' -0.20394 -0.34733 -0.29868
C2' -0.32273 -0.50044 -0.28324
H2' -0.50213 -0.54596 -0.29438
C3' -0.21341 -0.59090 -0.25352
H3' -0.30856 -0.70894 -0.24197
C4' 0.01829 -0.53056 -0.23741
C5' 0.13402 -0.37808 -0.25262
H5' 0.31327 -0.32905 -0.24085
C6' 0.02676 -0.28586 -0.28347
C7' 0.15910 -0.11846 -0.29952
H7a' 0.21046 -0.02504 -0.25835
H7b' 0.31188 -0.12972 -0.31990
C8 0.00115 -0.35001 -0.59226
H8a -0.06876 -0.28199 -0.62158
H8b -0.10082 -0.48014 -0.60134
H8c 0.16979 -0.34576 -0.60557
C8' 0.13657 -0.63010 -0.20438
H8a' 0.08046 -0.63658 -0.15892
H8b' 0.31793 -0.57403 -0.20002
H8c' 0.10200 -0.75821 -0.22840
C1D -0.67220 0.17768 0.11432
C2D -0.51157 0.11117 0.08740
C3D -0.34468 0.21221 0.05838
C4D -0.34027 0.37710 0.05661
C5D -0.50467 0.43834 0.08421
C6D -0.67286 0.34138 0.11342
C7D -0.17312 0.13730 0.02966
H2D -0.51488 -0.01626 0.08876
H4D -0.21266 0.45654 0.03441
H6D -0.79870 0.39093 0.13453
O1D -0.17190 -0.00323 0.03032
O2D -0.02215 0.24393 0.00331
H*1D 0.08152 0.18900 -0.01399
N1D -0.85213 0.06918 0.14559
O11D -0.82353 -0.05789 0.15662
O12D -1.01251 0.11685 0.15735
N2D -0.50035 0.61591 0.08227
O21D -0.34969 0.69787 0.05809
O22D -0.64758 0.66402 0.10490
