#------------------------------------------------------------------------------
#$Date: 2023-12-20 17:46:38 +0200 (Wed, 20 Dec 2023) $
#$Revision: 3045 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/68/20006897.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_20006897
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)= 2.11598E+00 E(coul)=-7.86346E+00 E(vdW)= 4.17632E+00 Density= 1.41294           
;
_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                91.86
_cell_angle_beta                 92.60
_cell_angle_gamma                101.04
_cell_formula_units_Z            2
_cell_length_a                   8.140
_cell_length_b                   9.064
_cell_length_c                   15.040
_cell_volume                     1087.050
_cod_data_source_file            XXV-1_Dzyabchenko_00107__2.11598E_00.cif
_cod_data_source_block           00107_+2.11598E+00
_cod_original_sg_symbol_H-M      'P -1    '
_tcod_database_code              20006897
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 -0.55916 0.88013 -0.29651
H0 -0.63713 0.89570 -0.24187
H0' -0.56218 0.96978 -0.34205
N1 -0.38880 0.88706 -0.26157
C1 -0.28281 0.86001 -0.33108
C2 -0.11034 0.91120 -0.31922
H2 -0.06072 0.97059 -0.25778
C3 -0.00533 0.88818 -0.38531
H3 0.12763 0.92881 -0.37476
C4 -0.06911 0.81484 -0.46617
C5 -0.24043 0.76543 -0.47737
H5 -0.29270 0.70802 -0.53914
C6 -0.34847 0.78586 -0.41074
C7 -0.53643 0.73010 -0.42522
H7a -0.58718 0.79833 -0.47358
H7b -0.56240 0.61553 -0.45254
N1' -0.62474 0.73707 -0.34323
C1' -0.61582 0.61484 -0.28663
C2' -0.72084 0.47604 -0.30608
H2' -0.80703 0.46414 -0.36341
C3' -0.71630 0.35674 -0.25230
H3' -0.79871 0.25044 -0.26853
C4' -0.60809 0.37236 -0.17643
C5' -0.50530 0.51080 -0.15753
H5' -0.42020 0.52556 -0.09945
C6' -0.50648 0.63226 -0.21188
C7' -0.39173 0.78312 -0.18917
H7a' -0.43358 0.83519 -0.13040
H7b' -0.26541 0.76732 -0.17313
C8 0.04692 0.79070 -0.53851
H8a 0.15961 0.87754 -0.53433
H8b -0.01330 0.79250 -0.60413
H8c 0.08579 0.68306 -0.53305
C8' -0.60449 0.24133 -0.11715
H8a' -0.70444 0.14675 -0.13699
H8b' -0.61915 0.27222 -0.04815
H8c' -0.48670 0.20236 -0.12061
C1D -0.02100 -0.55161 0.15566
C2D -0.03818 -0.43114 0.10458
C3D 0.05840 -0.29066 0.12821
C4D 0.17004 -0.27233 0.20196
C5D 0.18302 -0.39625 0.25115
C6D 0.08896 -0.53739 0.22953
C7D 0.03746 -0.16233 0.07192
H2D -0.12443 -0.44522 0.04758
H4D 0.24536 -0.16472 0.22101
H6D 0.10070 -0.63199 0.26839
O1D -0.05683 -0.17403 0.00842
O2D 0.13507 -0.03388 0.10016
H*1D 0.11591 0.04279 0.06178
N1D -0.12495 -0.70295 0.13000
O11D -0.23169 -0.70867 0.07241
O12D -0.09401 -0.80784 0.16871
N2D 0.30347 -0.37655 0.33063
O21D 0.39542 -0.25753 0.34231
O22D 0.29966 -0.48093 0.37716
