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#$Date: 2023-12-20 17:46:57 +0200 (Wed, 20 Dec 2023) $
#$Revision: 3050 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/69/20006901.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_20006901
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)= 2.19260E+00 E(coul)=-8.52034E+00 E(vdW)= 5.13739E+00 Density= 1.39300           
;
_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                106.31
_cell_angle_beta                 99.05
_cell_angle_gamma                93.50
_cell_formula_units_Z            2
_cell_length_a                   7.363
_cell_length_b                   10.884
_cell_length_c                   14.606
_cell_volume                     1102.560
_cod_data_source_file            XXV-1_Dzyabchenko_00112__2.19260E_00.cif
_cod_data_source_block           00112_+2.19260E+00
_cod_original_sg_symbol_H-M      'P -1    '
_tcod_database_code              20006901
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 0.31797 0.24653 -0.11207
H0 0.44139 0.19962 -0.12377
H0' 0.35633 0.33443 -0.05263
N1 0.24001 0.27713 -0.19946
C1 0.07162 0.33392 -0.18882
C2 0.00948 0.40932 -0.24769
H2 0.09039 0.42341 -0.29989
C3 -0.15112 0.46632 -0.23842
H3 -0.19657 0.52432 -0.28463
C4 -0.25427 0.45141 -0.16907
C5 -0.19063 0.37709 -0.11071
H5 -0.26821 0.36378 -0.05680
C6 -0.02974 0.31716 -0.11995
C7 0.03646 0.23601 -0.05455
H7a 0.08585 0.29794 0.01903
H7b -0.07721 0.17011 -0.05162
N1' 0.18663 0.16290 -0.08645
C1' 0.12547 0.04794 -0.16485
C2' 0.05291 -0.06159 -0.14574
H2' 0.04503 -0.05717 -0.07198
C3' -0.00533 -0.17403 -0.21959
H3' -0.06086 -0.25762 -0.20318
C4' 0.00907 -0.18161 -0.31513
C5' 0.08232 -0.07261 -0.33309
H5' 0.09432 -0.07591 -0.40636
C6' 0.13960 0.04260 -0.25945
C7' 0.21963 0.16080 -0.28170
H7a' 0.35521 0.14574 -0.30069
H7b' 0.13285 0.17592 -0.34379
C8 -0.42958 0.51549 -0.15898
H8a -0.40229 0.61919 -0.14342
H8b -0.49117 0.49686 -0.10083
H8c -0.53170 0.48070 -0.22542
C8' -0.05388 -0.30579 -0.39564
H8a' 0.00754 -0.38625 -0.37771
H8b' -0.01564 -0.30012 -0.46315
H8c' -0.20316 -0.32821 -0.40834
C1D 0.39775 0.07885 0.37455
C2D 0.39447 0.03992 0.27580
C3D 0.47695 0.12356 0.23415
C4D 0.56102 0.24407 0.29115
C5D 0.56093 0.27892 0.38977
C6D 0.48026 0.19819 0.43349
C7D 0.47150 0.07916 0.12729
H2D 0.32952 -0.05320 0.23171
H4D 0.62520 0.30961 0.26008
H6D 0.48154 0.22682 0.50994
O1D 0.40078 -0.02326 0.07639
O2D 0.55380 0.16592 0.09507
H*1D 0.54562 0.13204 0.02703
N1D 0.30904 -0.01100 0.41960
O11D 0.25507 -0.11765 0.36918
O12D 0.29818 0.03001 0.50305
N2D 0.65117 0.40895 0.45129
O21D 0.70031 0.48233 0.41059
O22D 0.66810 0.43076 0.53700
