#------------------------------------------------------------------------------
#$Date: 2023-12-18 11:32:29 +0200 (Mon, 18 Dec 2023) $
#$Revision: 1994 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/48/20004868.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_20004868
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                134.30199
_cell_angle_beta                 120.44001
_cell_angle_gamma                56.768005
_cell_formula_units_Z            2
_cell_length_a                   9.051
_cell_length_b                   13.69
_cell_length_c                   14.849
_cell_volume                     1077.584
_cod_data_source_file            XXV-1_Hofmann.cif
_cod_data_source_block           100_E-869.592_____d_____1.43
_cod_original_cell_volume        1077.5833
_tcod_database_code              20004868
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 0.87967 1.50987 0.66995
N2 N 0.66423 1.71261 0.81007
C3 C 0.56056 1.74649 0.71796
C4 C 0.41534 1.87048 0.74892
H5 H 0.38623 1.93303 0.83162
C6 C 0.31172 1.90566 0.66279
H7 H 0.21526 1.99505 0.68821
C8 C 0.34492 1.81495 0.54044
C9 C 0.49113 1.69376 0.51208
H10 H 0.52079 1.63190 0.42972
C11 C 0.60124 1.65341 0.59567
C12 C 0.76152 1.52066 0.56200
H13 H 0.83099 1.51728 0.52748
H14 H 0.71992 1.43828 0.49581
C15 C 0.99850 1.59569 0.74983
C16 C 1.15155 1.54191 0.71060
H17 H 1.17520 1.44894 0.63089
C18 C 1.27018 1.61660 0.78444
H19 H 1.37362 1.57959 0.75414
C20 C 1.24331 1.74924 0.90527
C21 C 1.09038 1.80006 0.94183
H22 H 1.06839 1.89088 1.02333
C23 C 0.96539 1.72826 0.86812
C24 C 0.79459 1.79121 0.91013
H25 H 0.82606 1.79539 0.98470
H26 H 0.73687 1.88794 0.93428
C27 C 0.76519 1.55927 0.74519
H28 H 0.83965 1.53976 0.80851
H29 H 0.68140 1.50586 0.68938
C30 C 0.23075 1.84688 0.44202
H31 H 0.17829 1.77174 0.36741
H32 H 0.30437 1.85293 0.41796
H33 H 0.13622 1.93685 0.47806
C34 C 1.37895 1.83069 0.98697
H35 H 1.34669 1.91423 1.06874
H36 H 1.37828 1.85977 0.94367
H37 H 1.49731 1.76922 0.99979
O38 O 2.02447 1.31831 0.89566
O39 O 1.76973 1.49984 0.95579
O40 O 2.03075 0.83702 0.67479
O41 O 1.78513 0.79895 0.61411
O42 O 1.22460 1.39919 0.80730
O43 O 1.21505 1.18304 0.64907
N44 N 1.86864 0.87704 0.66477
N45 N 1.29603 1.27068 0.73563
C46 C 1.76566 1.26555 0.83114
C47 C 1.86134 1.12106 0.77949
C48 C 1.76804 1.02915 0.71755
C49 C 1.58288 1.07395 0.70196
C50 C 1.49344 1.21806 0.75313
C51 C 1.58010 1.31541 0.81867
C52 C 1.86335 1.36602 0.89770
H53 H 1.84101 1.56576 1.00449
H54 H 1.98973 1.08435 0.78631
H55 H 1.51862 1.00900 0.66035
H56 H 1.51463 1.41479 0.85320
