#------------------------------------------------------------------------------
#$Date: 2023-12-18 11:32:29 +0200 (Mon, 18 Dec 2023) $
#$Revision: 1994 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/48/20004836.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_20004836
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                141.087
_cell_angle_beta                 100.047
_cell_angle_gamma                102.3
_cell_formula_units_Z            2
_cell_length_a                   9.786
_cell_length_b                   20.674
_cell_length_c                   10.4869995
_cell_volume                     1083.737
_cod_data_source_file            XXV-1_Hofmann.cif
_cod_data_source_block           68_E-872.870_____d_____1.42
_cod_original_cell_volume        1083.7372
_tcod_database_code              20004836
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 1.65913 1.24496 1.43543
N2 N 1.68779 1.43844 1.79252
C3 C 1.50740 1.37188 1.66399
C4 C 1.43598 1.43771 1.76967
H5 H 1.50716 1.52686 1.92607
C6 C 1.26402 1.37721 1.65366
H7 H 1.21707 1.42536 1.72674
C8 C 1.15742 1.24817 1.43252
C9 C 1.23008 1.18450 1.32837
H10 H 1.15869 1.09547 1.17121
C11 C 1.40293 1.24082 1.43643
C12 C 1.47824 1.16836 1.31601
H13 H 1.42058 1.11180 1.15017
H14 H 1.45990 1.11945 1.31268
C15 C 1.69119 1.28425 1.36907
C16 C 1.67388 1.20162 1.14786
H17 H 1.64031 1.11977 1.04272
C18 C 1.70788 1.23565 1.08106
H19 H 1.69069 1.17596 0.92342
C20 C 1.76700 1.35770 1.23921
C21 C 1.78305 1.43777 1.45756
H22 H 1.82173 1.52115 1.56746
C23 C 1.74661 1.40556 1.52917
C24 C 1.75990 1.49569 1.76824
H25 H 1.87580 1.56290 1.90009
H26 H 1.70051 1.53014 1.78019
C27 C 1.73765 1.35346 1.69850
H28 H 1.85743 1.39793 1.77816
H29 H 1.70833 1.32569 1.73779
C30 C 0.96946 1.17845 1.30478
H31 H 0.93030 1.12352 1.28638
H32 H 0.91866 1.13066 1.14694
H33 H 0.93918 1.23694 1.39985
C34 C 1.80559 1.39412 1.16121
H35 H 1.85313 1.48152 1.29371
H36 H 1.70364 1.34712 1.02375
H37 H 1.88418 1.37652 1.11685
O38 O 1.85578 1.22680 1.71236
O39 O 1.61346 1.04097 1.41386
O40 O 2.36587 1.23694 1.75710
O41 O 2.35042 1.06665 1.46844
O42 O 1.59407 0.66519 0.76904
O43 O 1.80074 0.67882 0.72602
N44 N 2.28682 1.12377 1.56153
N45 N 1.73748 0.72414 0.84255
C46 C 1.85469 1.04588 1.41365
C47 C 2.02845 1.11469 1.53689
C48 C 2.10335 1.05192 1.43055
C49 C 2.01274 0.92382 1.20406
C50 C 1.84029 0.85980 1.08706
C51 C 1.75893 0.91719 1.18703
C52 C 1.77170 1.11164 1.52446
H53 H 1.56195 1.08794 1.49831
H54 H 2.09678 1.20401 1.69320
H55 H 2.06668 0.88005 1.13248
H56 H 1.63912 0.87042 1.10176
