#------------------------------------------------------------------------------
#$Date: 2023-12-18 11:32:29 +0200 (Mon, 18 Dec 2023) $
#$Revision: 1994 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/48/20004835.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_20004835
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                100.92999
_cell_angle_beta                 57.455
_cell_angle_gamma                137.876
_cell_formula_units_Z            2
_cell_length_a                   11.991
_cell_length_b                   12.896
_cell_length_c                   12.997
_cell_volume                     1055.565
_cod_data_source_file            XXV-1_Hofmann.cif
_cod_data_source_block           67_E-872.983_____d_____1.45
_cod_original_cell_volume        1055.5651
_tcod_database_code              20004835
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 0.46244 1.08469 0.59485
N2 N 0.77377 1.36948 0.55261
C3 C 0.65824 1.33719 0.69100
C4 C 0.75057 1.46657 0.73414
H5 H 0.88953 1.57640 0.67148
C6 C 0.64596 1.44020 0.86586
H7 H 0.71054 1.53322 0.89310
C8 C 0.44857 1.28209 0.95974
C9 C 0.35793 1.15577 0.91518
H10 H 0.21845 1.04631 0.97788
C11 C 0.45569 1.17544 0.78325
C12 C 0.35098 1.03466 0.73772
H13 H 0.21382 0.97601 0.77935
H14 H 0.33554 0.95876 0.76598
C15 C 0.42482 1.14551 0.55199
C16 C 0.24152 1.03226 0.56624
H17 H 0.14284 0.91568 0.60477
C18 C 0.20229 1.08344 0.52355
H19 H 0.07133 1.00321 0.53750
C20 C 0.35066 1.25368 0.45963
C21 C 0.53118 1.36332 0.44678
H22 H 0.63385 1.48011 0.40456
C23 C 0.57434 1.31574 0.49121
C24 C 0.77252 1.44161 0.47950
H25 H 0.88902 1.49932 0.38835
H26 H 0.78860 1.52178 0.51343
C27 C 0.68451 1.21465 0.53242
H28 H 0.75713 1.23708 0.43983
H29 H 0.70536 1.17492 0.56676
C30 C 0.33261 1.24725 1.10473
H31 H 0.30409 1.17048 1.14840
H32 H 0.20372 1.20014 1.13948
H33 H 0.41634 1.34942 1.11897
C34 C 0.30396 1.30822 0.41162
H35 H 0.42441 1.42633 0.36415
H36 H 0.18888 1.28007 0.48570
H37 H 0.26899 1.25239 0.35490
O38 O 1.15662 1.63673 0.79570
O39 O 1.32370 1.66502 0.85023
O40 O 0.73071 1.68458 1.08627
O41 O 0.74132 1.76523 1.24467
O42 O 1.34470 1.85546 1.20406
O43 O 1.26057 1.96825 1.27333
N44 N 0.79524 1.73109 1.15099
N45 N 1.26446 1.88481 1.21342
C46 C 1.14693 1.71494 0.97662
C47 C 1.00554 1.70280 1.01007
C48 C 0.94706 1.74633 1.11377
C49 C 1.02682 1.80527 1.18381
C50 C 1.16937 1.81767 1.14545
C51 C 1.22966 1.77217 1.04480
C52 C 1.21237 1.66932 0.86515
H53 H 1.35837 1.62703 0.77767
H54 H 0.94779 1.66464 0.96331
H55 H 0.98177 1.83264 1.25838
H56 H 1.32881 1.78205 1.02034
