#------------------------------------------------------------------------------
#$Date: 2023-12-18 11:32:29 +0200 (Mon, 18 Dec 2023) $
#$Revision: 1994 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/48/20004808.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_20004808
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'
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                116.61199
_cell_angle_beta                 87.713
_cell_angle_gamma                54.759995
_cell_formula_units_Z            2
_cell_length_a                   13.143
_cell_length_b                   11.222
_cell_length_c                   10.927
_cell_volume                     1074.115
_cod_data_source_file            XXV-1_Hofmann.cif
_cod_data_source_block           40_E-877.722_____d_____1.43
_tcod_database_code              20004808
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_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N1 N 0.40861 0.64659 1.17085
N2 N 0.53476 0.62595 1.32934
C3 C 0.42913 0.67018 1.43526
C4 C 0.43437 0.69832 1.57028
H5 H 0.50747 0.68961 1.59240
C6 C 0.33610 0.73882 1.67368
H7 H 0.33916 0.76413 1.76907
C8 C 0.23230 0.74503 1.64307
C9 C 0.22726 0.71980 1.50985
H10 H 0.15356 0.72984 1.48840
C11 C 0.32318 0.67980 1.40172
C12 C 0.31376 0.65485 1.25763
H13 H 0.22213 0.75145 1.27930
H14 H 0.33148 0.54596 1.19643
C15 C 0.35792 0.82318 1.22888
C16 C 0.26006 0.92458 1.19075
H17 H 0.22754 0.87573 1.12700
C18 C 0.21257 1.08889 1.23860
H19 H 0.14160 1.16005 1.21461
C20 C 0.26504 1.15828 1.32471
C21 C 0.36206 1.05485 1.36089
H22 H 0.39846 1.10008 1.42064
C23 C 0.41070 0.88887 1.31654
C24 C 0.51415 0.78222 1.36413
H25 H 0.59926 0.74625 1.31795
H26 H 0.48266 0.85859 1.47090
C27 C 0.53948 0.54036 1.17901
H28 H 0.60598 0.51921 1.11118
H29 H 0.56834 0.42686 1.14694
C30 C 0.12621 0.78202 1.75061
H31 H 0.13071 0.68253 1.70443
H32 H 0.03720 0.88763 1.77725
H33 H 0.14303 0.79970 1.83934
C34 C 0.21097 1.34245 1.37622
H35 H 0.26217 1.36556 1.42609
H36 H 0.11643 1.43160 1.44428
H37 H 0.22017 1.34610 1.29068
O38 O 0.59499 1.00723 1.10885
O39 O 0.59843 0.78462 0.97215
O40 O 0.84715 0.95644 1.42530
O41 O 0.97954 0.71127 1.40773
O42 O 0.90588 0.23692 0.93584
O43 O 1.06988 0.18718 1.00495
N44 N 0.90002 0.80233 1.37100
N45 N 0.96112 0.28521 1.00132
C46 C 0.73703 0.74877 1.10519
C47 C 0.77131 0.82495 1.21415
C48 C 0.86516 0.72183 1.25428
C49 C 0.92899 0.54473 1.18823
C50 C 0.89317 0.47426 1.07882
C51 C 0.79768 0.57211 1.03680
C52 C 0.63672 0.85718 1.06008
H53 H 0.52634 0.86377 0.94851
H54 H 0.73114 0.94672 1.26194
H55 H 0.99306 0.47399 1.21918
H56 H 0.77479 0.51976 0.96059
