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#$Date: 2023-12-18 11:32:29 +0200 (Mon, 18 Dec 2023) $
#$Revision: 1994 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/48/20004809.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_20004809
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                72.992
_cell_angle_beta                 75.958
_cell_angle_gamma                114.206
_cell_formula_units_Z            2
_cell_length_a                   11.877
_cell_length_b                   12.1
_cell_length_c                   9.4210005
_cell_volume                     1073.996
_cod_data_source_file            XXV-1_Hofmann.cif
_cod_data_source_block           41_E-877.632_____d_____1.43
_cod_original_cell_volume        1073.9958
_tcod_database_code              20004809
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 1.40923 0.94408 0.41637
N2 N 1.37572 0.90324 0.18713
C3 C 1.27917 0.94686 0.20274
C4 C 1.20702 0.93481 0.10800
H5 H 1.22117 0.89656 0.03413
C6 C 1.11497 0.97687 0.11811
H7 H 1.06242 0.96303 0.05526
C8 C 1.09605 1.03788 0.21823
C9 C 1.16663 1.04698 0.31330
H10 H 1.15162 1.08434 0.38793
C11 C 1.26015 1.00528 0.30899
C12 C 1.33466 1.01540 0.41611
H13 H 1.27071 0.98009 0.52581
H14 H 1.39814 1.10909 0.38094
C15 C 1.31975 0.80089 0.52200
C16 C 1.28214 0.75528 0.68789
H17 H 1.31588 0.81979 0.72937
C18 C 1.20182 0.62129 0.79140
H19 H 1.17333 0.59132 0.90714
C20 C 1.15805 0.52455 0.73180
C21 C 1.19687 0.57260 0.56670
H22 H 1.16724 0.50859 0.52341
C23 C 1.27626 0.70812 0.45845
C24 C 1.31229 0.75694 0.27751
H25 H 1.37084 0.72838 0.23281
H26 H 1.23031 0.71472 0.26320
C27 C 1.47318 0.96700 0.24907
H28 H 1.53282 0.93222 0.24467
H29 H 1.52694 1.06247 0.17947
C30 C 1.00041 1.08979 0.22797
H31 H 1.04996 1.18512 0.19591
H32 H 0.93253 1.04386 0.33788
H33 H 0.95738 1.07340 0.15602
C34 C 1.06879 0.37462 0.85012
H35 H 1.05431 0.32223 0.78993
H36 H 0.98295 0.35666 0.91904
H37 H 1.11294 0.35065 0.91596
O38 O 1.50402 0.69799 0.44329
O39 O 1.72503 0.80094 0.28532
O40 O 1.32223 0.33268 0.98321
O41 O 1.45672 0.29338 1.07652
O42 O 2.01759 0.70870 0.51245
O43 O 1.94397 0.60917 0.77415
N44 N 1.43508 0.35624 0.97154
N45 N 1.92710 0.64265 0.64959
C46 C 1.64100 0.64095 0.55428
C47 C 1.52971 0.53733 0.69762
C48 C 1.55218 0.46719 0.82109
C49 C 1.68078 0.49767 0.80988
C50 C 1.78817 0.60290 0.66609
C51 C 1.77170 0.67429 0.53721
C52 C 1.61904 0.71790 0.42032
H53 H 1.70624 0.84739 0.19485
H54 H 1.43847 0.51348 0.71216
H55 H 1.69563 0.44606 0.89623
H56 H 1.84805 0.74678 0.43887
