#------------------------------------------------------------------------------
#$Date: 2023-12-20 17:49:42 +0200 (Wed, 20 Dec 2023) $
#$Revision: 3082 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/69/20006933.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_20006933
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)= 2.71809E+00 E(coul)=-8.87383E+00 E(vdW)= 5.72164E+00 Density= 1.39747           
;
_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                77.07
_cell_angle_beta                 82.01
_cell_angle_gamma                77.21
_cell_formula_units_Z            2
_cell_length_a                   6.219
_cell_length_b                   10.200
_cell_length_c                   18.312
_cell_volume                     1099.154
_cod_data_source_file            XXV-1_Dzyabchenko_00146__2.71809E_00.cif
_cod_data_source_block           00146_+2.71809E+00
_cod_original_sg_symbol_H-M      'P -1    '
_tcod_database_code              20006933
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 1.14638 -0.01927 0.31882
H0 1.27749 -0.05109 0.27718
H0' 1.16732 -0.09335 0.37112
N1 1.16261 0.11448 0.32981
C1 0.98604 0.16345 0.38188
C2 1.01055 0.26281 0.41967
H2 1.16290 0.30029 0.40886
C3 0.84434 0.31089 0.47070
H3 0.86683 0.38765 0.49933
C4 0.64857 0.26010 0.48657
C5 0.62675 0.16098 0.44911
H5 0.47676 0.12045 0.46021
C6 0.79197 0.11245 0.39648
C7 0.76269 0.00330 0.35624
H7a 0.76980 -0.09423 0.39573
H7b 0.60130 0.02988 0.33504
N1' 0.93343 -0.01603 0.29406
C1' 0.89425 0.08525 0.22685
C2' 0.74313 0.07407 0.18020
H2' 0.65943 -0.01122 0.19581
C3' 0.70368 0.16922 0.11475
H3' 0.58627 0.15855 0.07947
C4' 0.81603 0.27810 0.09303
C5' 0.96651 0.28762 0.13951
H5' 1.05486 0.37107 0.12408
C6' 1.00634 0.19334 0.20651
C7' 1.17306 0.20678 0.25639
H7a' 1.33979 0.18324 0.22909
H7b' 1.14605 0.31141 0.26438
C8 0.46761 0.31258 0.54315
H8a 0.47135 0.24148 0.59707
H8b 0.30522 0.32645 0.52407
H8c 0.48624 0.41060 0.55277
C8' 0.77332 0.38170 0.02070
H8a' 0.92745 0.40300 -0.01072
H8b' 0.67349 0.47793 0.03181
H8c' 0.68660 0.34437 -0.01555
C1D 0.02767 0.36349 -0.26529
C2D -0.01311 0.26896 -0.20077
C3D 0.10781 0.25348 -0.14006
C4D 0.26668 0.33194 -0.14449
C5D 0.30186 0.42536 -0.21027
C6D 0.18467 0.44333 -0.27163
C7D 0.06054 0.15064 -0.07100
H2D -0.13587 0.20829 -0.19731
H4D 0.36124 0.32117 -0.09815
H6D 0.21417 0.51614 -0.32209
O1D -0.07415 0.08184 -0.06530
O2D 0.18454 0.14404 -0.01665
H*1D 0.14669 0.07720 0.02544
N1D -0.10283 0.38012 -0.33053
O11D -0.26585 0.33261 -0.31887
O12D -0.03519 0.43977 -0.38994
N2D 0.47317 0.51004 -0.21512
O21D 0.57758 0.48863 -0.16233
O22D 0.49429 0.59329 -0.27137
