#------------------------------------------------------------------------------
#$Date: 2023-12-18 11:32:29 +0200 (Mon, 18 Dec 2023) $
#$Revision: 1994 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/48/20004814.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_20004814
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                69.35701
_cell_angle_beta                 86.85
_cell_angle_gamma                123.726
_cell_formula_units_Z            2
_cell_length_a                   12.021
_cell_length_b                   11.177
_cell_length_c                   10.821
_cell_volume                     1071.266
_cod_data_source_file            XXV-1_Hofmann.cif
_cod_data_source_block           46_E-876.886_____d_____1.43
_cod_original_cell_volume        1071.2656
_tcod_database_code              20004814
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 0.81052 1.14730 0.69084
N2 N 0.83743 1.04396 0.91724
C3 C 0.86576 0.95122 0.87692
C4 C 0.87860 0.84416 0.97408
H5 H 0.86733 0.83184 1.06736
C6 C 0.90729 0.75475 0.93901
H7 H 0.91075 0.67678 1.00967
C8 C 0.93021 0.77436 0.80385
C9 C 0.91475 0.87889 0.70944
H10 H 0.92504 0.89017 0.61653
C11 C 0.88484 0.97142 0.73935
C12 C 0.86712 1.08350 0.63380
H13 H 0.80533 1.02715 0.58879
H14 H 0.95734 1.17349 0.56397
C15 C 0.65884 1.03048 0.75512
C16 C 0.57422 1.01410 0.67136
H17 H 0.61809 1.08027 0.57227
C18 C 0.43115 0.90972 0.72731
H19 H 0.37357 0.89629 0.66743
C20 C 0.36493 0.81879 0.87287
C21 C 0.45142 0.83742 0.95351
H22 H 0.40863 0.77559 1.05300
C23 C 0.59702 0.94006 0.90003
C24 C 0.68833 0.95203 0.99297
H25 H 0.67898 0.99938 1.04753
H26 H 0.65376 0.84421 1.05600
C27 C 0.87764 1.18656 0.79358
H28 H 0.85219 1.24286 0.82173
H29 H 0.97831 1.25801 0.75088
C30 C 0.96708 0.68362 0.76022
H31 H 1.05726 0.75910 0.68830
H32 H 0.89621 0.61987 0.72568
H33 H 0.97126 0.61352 0.83923
C34 C 0.20419 0.70328 0.93340
H35 H 0.17628 0.65787 1.03320
H36 H 0.16709 0.61761 0.90751
H37 H 0.16806 0.76172 0.89742
O38 O 0.60407 0.51695 0.85398
O39 O 0.50398 0.63178 0.87177
O40 O 0.42704 0.17679 0.62029
O41 O 0.27948 0.16753 0.51307
O42 O 0.17945 0.60931 0.61967
O43 O 0.17377 0.54240 0.45474
N44 N 0.35410 0.21668 0.58145
N45 N 0.20536 0.55076 0.55807
C46 C 0.43640 0.49041 0.73994
C47 C 0.43673 0.38428 0.70182
C48 C 0.35613 0.33083 0.62003
C49 C 0.27775 0.38131 0.57159
C50 C 0.28269 0.48885 0.61039
C51 C 0.35851 0.54323 0.69466
C52 C 0.52275 0.54975 0.82741
H53 H 0.55917 0.66454 0.93544
H54 H 0.49091 0.34735 0.73130
H55 H 0.21907 0.34065 0.51621
H56 H 0.35997 0.61778 0.71996
