#------------------------------------------------------------------------------
#$Date: 2023-12-18 11:32:29 +0200 (Mon, 18 Dec 2023) $
#$Revision: 1994 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/48/20004817.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_20004817
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                84.37401
_cell_angle_beta                 92.076004
_cell_angle_gamma                160.486
_cell_formula_units_Z            2
_cell_length_a                   19.208
_cell_length_b                   11.109
_cell_length_c                   15.412
_cell_volume                     1077.512
_cod_data_source_file            XXV-1_Hofmann.cif
_cod_data_source_block           49_E-876.314_____d_____1.43
_cod_original_cell_volume        1077.5125
_tcod_database_code              20004817
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 1.71236 2.22742 0.28593
N2 N 1.64492 1.94487 0.39797
C3 C 1.55981 1.73974 0.33581
C4 C 1.46722 1.47687 0.36414
H5 H 1.45908 1.43193 0.42489
C6 C 1.38628 1.27812 0.30641
H7 H 1.31582 1.08753 0.32834
C8 C 1.40322 1.34623 0.21738
C9 C 1.49219 1.60322 0.19071
H10 H 1.49880 1.64588 0.13010
C11 C 1.57514 1.81022 0.24626
C12 C 1.66948 2.08681 0.21506
H13 H 1.57529 1.97776 0.18205
H14 H 1.80005 2.29075 0.17561
C15 C 1.52236 1.97300 0.32766
C16 C 1.45328 1.96521 0.28663
H17 H 1.53260 2.12803 0.23114
C18 C 1.27951 1.73927 0.32469
H19 H 1.22984 1.72939 0.29414
C20 C 1.16851 1.51449 0.40856
C21 C 1.24050 1.52773 0.44778
H22 H 1.16622 1.37446 0.50464
C23 C 1.41405 1.74887 0.41024
C24 C 1.48302 1.74390 0.45444
H25 H 1.53281 1.84107 0.50756
H26 H 1.36175 1.49306 0.47088
C27 C 1.79808 2.28556 0.35074
H28 H 1.84594 2.41054 0.39284
H29 H 1.91793 2.44069 0.32113
C30 C 1.32415 1.14504 0.15165
H31 H 1.43959 1.31667 0.10633
H32 H 1.21888 1.01848 0.12541
H33 H 1.26305 0.97041 0.18140
C34 C 0.97483 1.26511 0.45032
H35 H 0.92499 1.14663 0.50901
H36 H 0.86523 1.08247 0.41517
H37 H 1.01241 1.40937 0.45297
O38 O 2.03759 2.63235 0.88193
O39 O 1.82109 2.29975 1.00916
O40 O 2.16123 3.18622 0.66392
O41 O 2.04667 3.17329 0.69788
O42 O 1.58361 2.30931 1.07950
O43 O 1.74691 2.73160 1.00435
N44 N 2.06934 3.10296 0.71567
N45 N 1.70189 2.55066 1.01564
C46 C 1.90949 2.61693 0.91015
C47 C 1.99764 2.81047 0.82583
C48 C 1.97986 2.90429 0.80499
C49 C 1.88260 2.82178 0.86500
C50 C 1.80054 2.63451 0.94835
C51 C 1.80906 2.52590 0.97223
C52 C 1.92756 2.51464 0.93397
H53 H 1.82899 2.22254 1.02195
H54 H 2.06926 2.87844 0.78216
H55 H 1.86716 2.88269 0.84927
H56 H 1.75073 2.39616 1.03052
