#------------------------------------------------------------------------------
#$Date: 2023-12-18 11:32:29 +0200 (Mon, 18 Dec 2023) $
#$Revision: 1994 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/47/20004799.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_20004799
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                59.997
_cell_angle_beta                 50.390995
_cell_angle_gamma                87.626
_cell_formula_units_Z            2
_cell_length_a                   11.36
_cell_length_b                   12.539
_cell_length_c                   12.468
_cell_volume                     1077.635
_cod_data_source_file            XXV-1_Hofmann.cif
_cod_data_source_block           31_E-879.845_____d_____1.43
_cod_original_cell_volume        1077.6351
_tcod_database_code              20004799
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 1.00279 1.04333 1.73598
N2 N 1.11289 1.27099 1.48195
C3 C 1.21242 1.23321 1.36915
C4 C 1.32616 1.33098 1.18886
H5 H 1.33853 1.42288 1.14096
C6 C 1.42218 1.29846 1.07682
H7 H 1.50477 1.36906 0.95163
C8 C 1.40268 1.16587 1.14139
C9 C 1.29151 1.07063 1.32019
H10 H 1.28020 0.97901 1.36776
C11 C 1.19215 1.09790 1.43951
C12 C 1.07290 0.99136 1.63453
H13 H 1.13008 0.94117 1.65741
H14 H 0.98154 0.92968 1.67626
C15 C 1.11998 1.09415 1.73034
C16 C 1.13394 1.00345 1.84031
H17 H 1.06592 0.90861 1.91755
C18 C 1.23834 1.04673 1.84376
H19 H 1.25026 0.98213 1.91746
C20 C 1.33154 1.18588 1.73913
C21 C 1.31528 1.27365 1.63129
H22 H 1.37874 1.36897 1.55759
C23 C 1.21282 1.23304 1.62208
C24 C 1.20380 1.33347 1.49579
H25 H 1.15312 1.38702 1.53146
H26 H 1.31642 1.39316 1.38022
C27 C 0.96380 1.15144 1.66025
H28 H 0.90302 1.17733 1.73543
H29 H 0.89247 1.11768 1.65722
C30 C 1.50047 1.12554 1.02365
H31 H 1.42448 1.06177 1.05025
H32 H 1.56509 1.08499 1.04246
H33 H 1.57473 1.20452 0.90240
C34 C 1.44696 1.23219 1.74614
H35 H 1.49367 1.32912 1.67526
H36 H 1.53622 1.20315 1.70149
H37 H 1.38361 1.19330 1.86616
O38 O 1.14977 1.55850 2.27869
O39 O 0.88029 1.43218 2.45934
O40 O 1.51401 1.82783 1.64469
O41 O 1.40899 1.84545 1.54503
O42 O 0.65778 1.48662 2.21914
O43 O 0.80081 1.66375 1.95269
N44 N 1.39586 1.80303 1.66491
N45 N 0.78690 1.58430 2.07300
C46 C 1.04987 1.57892 2.15506
C47 C 1.20978 1.66298 1.98426
C48 C 1.22718 1.71614 1.84533
C49 C 1.09200 1.69201 1.86858
C50 C 0.93542 1.60965 2.04067
C51 C 0.91088 1.55111 2.18461
C52 C 1.02841 1.52114 2.30622
H53 H 0.87104 1.39064 2.55857
H54 H 1.30741 1.68425 1.96119
H55 H 1.10566 1.72775 1.77008
H56 H 0.80082 1.49435 2.30253
