#------------------------------------------------------------------------------
#$Date: 2023-12-18 11:32:29 +0200 (Mon, 18 Dec 2023) $
#$Revision: 1994 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/48/20004816.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_20004816
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                80.124
_cell_angle_beta                 41.336998
_cell_angle_gamma                114.41499
_cell_formula_units_Z            2
_cell_length_a                   27.689
_cell_length_b                   11.683001
_cell_length_c                   9.219
_cell_volume                     1073.246
_cod_data_source_file            XXV-1_Hofmann.cif
_cod_data_source_block           48_E-876.457_____d_____1.43
_cod_original_cell_volume        1073.245
_tcod_database_code              20004816
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 0.59923 1.03746 1.71070
N2 N 0.59895 0.85642 1.88886
C3 C 0.74134 1.04472 1.52365
C4 C 0.80841 1.03874 1.42763
H5 H 0.75948 0.90916 1.60383
C6 C 0.94456 1.21617 1.08242
H7 H 0.98902 1.20643 1.01757
C8 C 1.01859 1.40818 0.82593
C9 C 0.95064 1.41061 0.92330
H10 H 0.99972 1.53994 0.74591
C11 C 0.81323 1.23590 1.26708
C12 C 0.74198 1.24358 1.36326
H13 H 0.78063 1.31304 1.16864
H14 H 0.75504 1.32657 1.37830
C15 C 0.57130 0.93486 1.66584
C16 C 0.57272 0.99313 1.51802
H17 H 0.59272 1.10107 1.44710
C18 C 0.54293 0.89649 1.48155
H19 H 0.54796 0.94282 1.36856
C20 C 0.50559 0.72922 1.60446
C21 C 0.50498 0.67460 1.75007
H22 H 0.48098 0.56223 1.83274
C23 C 0.53710 0.77206 1.78480
C24 C 0.54013 0.71194 1.93420
H25 H 0.45182 0.57220 2.18881
H26 H 0.59178 0.71093 1.80574
C27 C 0.54955 0.90998 1.97746
H28 H 0.45477 0.78267 2.21449
H29 H 0.57453 0.98496 1.99054
C30 C 1.16721 1.60696 0.45141
H31 H 1.19676 1.70919 0.42238
H32 H 1.20084 1.66131 0.26714
H33 H 1.19912 1.57716 0.42528
C34 C 0.47158 0.62196 1.56334
H35 H 0.44131 0.50468 1.67808
H36 H 0.54888 0.72034 1.30728
H37 H 0.40323 0.57359 1.67851
O38 O 0.22230 2.44658 1.57261
O39 O 0.20134 2.23946 1.57493
O40 O 0.14111 2.39424 2.28374
O41 O 0.11428 2.21114 2.52343
O42 O 0.14826 1.84422 2.10615
O43 O 0.19326 1.92841 2.21284
N44 N 0.13449 2.28113 2.34499
N45 N 0.16856 1.93216 2.14668
C46 C 0.18425 2.24136 1.86451
C47 C 0.17029 2.29757 2.00100
C48 C 0.15154 2.22537 2.19488
C49 C 0.14922 2.10370 2.25166
C50 C 0.16569 2.05489 2.10554
C51 C 0.18151 2.11826 1.91738
C52 C 0.20496 2.31799 1.65421
H53 H 0.21004 2.28720 1.44637
H54 H 0.17295 2.38410 1.96464
H55 H 0.13342 2.05008 2.39466
H56 H 0.19268 2.08202 1.81912
