#------------------------------------------------------------------------------
#$Date: 2023-12-18 11:32:29 +0200 (Mon, 18 Dec 2023) $
#$Revision: 1994 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/47/20004781.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_20004781
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                130.41
_cell_angle_beta                 126.619995
_cell_angle_gamma                38.04
_cell_formula_units_Z            2
_cell_length_a                   15.331
_cell_length_b                   10.063
_cell_length_c                   14.882
_cell_volume                     1059.019
_cod_data_source_file            XXV-1_Hofmann.cif
_cod_data_source_block           13_E-886.649_____d_____1.45
_cod_original_cell_volume        1059.0192
_tcod_database_code              20004781
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 0.96023 1.44005 1.74029
N2 N 0.88736 1.37186 1.52701
C3 C 0.86568 1.56294 1.55643
C4 C 0.80602 1.63438 1.46647
H5 H 0.77866 1.55737 1.38583
C6 C 0.78517 1.81470 1.49085
H7 H 0.73874 1.86674 1.42759
C8 C 0.82898 1.92358 1.60521
C9 C 0.88567 1.85331 1.69370
H10 H 0.91199 1.93160 1.77439
C11 C 0.90823 1.67331 1.67438
C12 C 0.96917 1.60243 1.77363
H13 H 0.91938 1.73859 1.83933
H14 H 1.06859 1.53163 1.80124
C15 C 0.81812 1.55876 1.74127
C16 C 0.78187 1.67055 1.84946
H17 H 0.85172 1.66761 1.92164
C18 C 0.65131 1.77805 1.85447
H19 H 0.62608 1.86077 1.93080
C20 C 0.55071 1.77226 1.74890
C21 C 0.58948 1.66012 1.64280
H22 H 0.52212 1.65569 1.56972
C23 C 0.72009 1.55290 1.63466
C24 C 0.75613 1.43878 1.51576
H25 H 0.76399 1.30609 1.46783
H26 H 0.67787 1.54608 1.47445
C27 C 0.99495 1.27159 1.62047
H28 H 1.00329 1.15165 1.60229
H29 H 1.08646 1.20261 1.62005
C30 C 0.81313 2.11501 1.63444
H31 H 0.90617 2.06967 1.66444
H32 H 0.75351 2.25209 1.69416
H33 H 0.76929 2.14579 1.56304
C34 C 0.40524 1.89261 1.75660
H35 H 0.35298 1.86173 1.67722
H36 H 0.35114 2.05643 1.79670
H37 H 0.42010 1.83552 1.80085
O38 O 0.85956 0.92307 1.18069
O39 O 0.97937 0.81054 1.07493
O40 O 0.45672 1.74662 1.33734
O41 O 0.37992 1.98322 1.28389
O42 O 0.79115 1.35676 0.95526
O43 O 0.57043 1.67527 0.96623
N44 N 0.46071 1.79070 1.28107
N45 N 0.67986 1.50175 0.99114
C46 C 0.77149 1.19969 1.13363
C47 C 0.66648 1.37966 1.20396
C48 C 0.57020 1.59943 1.20547
C49 C 0.57153 1.64742 1.13783
C50 C 0.67643 1.46223 1.06790
C51 C 0.77755 1.24013 1.06509
C52 C 0.87568 0.96202 1.13043
H53 H 1.05153 0.65360 1.07849
H54 H 0.65990 1.35466 1.25132
H55 H 0.50503 1.80350 1.14118
H56 H 0.84913 1.11500 1.01577
