#------------------------------------------------------------------------------
#$Date: 2023-12-18 11:32:29 +0200 (Mon, 18 Dec 2023) $
#$Revision: 1994 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/47/20004796.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_20004796
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                92.07
_cell_angle_beta                 63.891006
_cell_angle_gamma                112.893
_cell_formula_units_Z            2
_cell_length_a                   10.985
_cell_length_b                   12.052
_cell_length_c                   9.955
_cell_volume                     1075.618
_cod_data_source_file            XXV-1_Hofmann.cif
_cod_data_source_block           28_E-880.177_____d_____1.43
_cod_original_cell_volume        1075.6174
_tcod_database_code              20004796
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 1.16596 1.95059 1.34039
N2 N 1.17104 1.78935 1.47618
C3 C 1.25029 1.75653 1.33330
C4 C 1.27739 1.65411 1.33296
H5 H 1.24208 1.60557 1.42762
C6 C 1.35432 1.62059 1.19863
H7 H 1.36720 1.54654 1.20110
C8 C 1.41253 1.69127 1.05990
C9 C 1.38254 1.79131 1.06213
H10 H 1.41699 1.83921 0.96736
C11 C 1.30450 1.82896 1.19435
C12 C 1.27223 1.93832 1.19264
H13 H 1.23401 1.93464 1.12164
H14 H 1.36402 2.01026 1.15717
C15 C 1.01401 1.87234 1.37457
C16 C 0.94533 1.90959 1.30970
H17 H 1.00027 1.98643 1.24290
C18 C 0.80118 1.84101 1.34226
H19 H 0.75613 1.86648 1.29289
C20 C 0.71605 1.73161 1.44705
C21 C 0.78697 1.69682 1.50974
H22 H 0.73155 1.62200 1.58047
C23 C 0.93401 1.76313 1.47702
C24 C 1.00953 1.71874 1.54451
H25 H 0.96528 1.71940 1.65167
H26 H 0.99133 1.63573 1.52941
C27 C 1.20022 1.91819 1.45532
H28 H 1.14141 1.93713 1.55000
H29 H 1.30335 1.96692 1.42697
C30 C 1.50196 1.66030 0.91119
H31 H 1.59972 1.72553 0.86007
H32 H 1.45291 1.64865 0.84900
H33 H 1.51035 1.58650 0.92960
C34 C 0.55410 1.65656 1.48275
H35 H 0.50985 1.58898 1.56184
H36 H 0.55018 1.62645 1.39341
H37 H 0.50042 1.70711 1.51534
O38 O 1.53546 1.12597 1.31527
O39 O 1.64513 0.99671 1.25374
O40 O 1.84908 1.55693 1.25998
O41 O 2.08738 1.62169 1.14983
O42 O 2.18201 1.15438 0.99947
O43 O 2.30922 1.34451 0.89911
N44 N 1.96316 1.54123 1.19511
N45 N 2.19455 1.25858 0.98389
C46 C 1.79719 1.20601 1.20417
C47 C 1.80921 1.32354 1.22564
C48 C 1.94972 1.41734 1.17055
C49 C 2.07903 1.39990 1.09175
C50 C 2.06123 1.28180 1.07117
C51 C 1.92385 1.18415 1.12686
C52 C 1.64715 1.10397 1.26204
H53 H 1.54207 0.92920 1.29947
H54 H 1.72270 1.34058 1.27790
H55 H 2.17766 1.46613 1.05584
H56 H 1.91485 1.10318 1.11092
