#------------------------------------------------------------------------------
#$Date: 2023-12-18 11:32:29 +0200 (Mon, 18 Dec 2023) $
#$Revision: 1994 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/47/20004792.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_20004792
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                54.232
_cell_angle_beta                 94.89601
_cell_angle_gamma                63.153
_cell_formula_units_Z            2
_cell_length_a                   12.149
_cell_length_b                   12.63
_cell_length_c                   11.066
_cell_volume                     1076.665
_cod_data_source_file            XXV-1_Hofmann.cif
_cod_data_source_block           24_E-881.923_____d_____1.43
_cod_original_cell_volume        1076.6649
_tcod_database_code              20004792
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 0.85089 1.35617 0.84021
N2 N 0.72634 1.44513 0.96192
C3 C 0.59441 1.54304 0.81995
C4 C 0.47088 1.64603 0.80389
H5 H 0.47446 1.65220 0.88645
C6 C 0.34260 1.74010 0.67096
H7 H 0.25834 1.81534 0.65902
C8 C 0.33294 1.72911 0.55338
C9 C 0.45642 1.62862 0.56947
H10 H 0.45267 1.62354 0.48612
C11 C 0.58896 1.53176 0.70043
C12 C 0.72219 1.42438 0.71319
H13 H 0.71732 1.48830 0.60384
H14 H 0.72882 1.33321 0.74137
C15 C 0.87407 1.47776 0.77556
C16 C 0.93264 1.50407 0.66922
H17 H 0.95616 1.44144 0.64011
C18 C 0.96057 1.61310 0.60974
H19 H 0.99773 1.63358 0.53191
C20 C 0.93464 1.69867 0.65928
C21 C 0.87652 1.67019 0.76491
H22 H 0.85675 1.72826 0.79918
C23 C 0.84439 1.56269 0.82510
C24 C 0.77508 1.54001 0.93628
H25 H 0.83974 1.48728 1.04396
H26 H 0.69445 1.64808 0.88301
C27 C 0.83567 1.30540 0.99065
H28 H 0.92401 1.24599 1.08044
H29 H 0.81360 1.23101 1.02689
C30 C 0.19471 1.82489 0.41038
H31 H 0.18531 1.74890 0.42060
H32 H 0.19120 1.89602 0.30355
H33 H 0.11894 1.89133 0.41564
C34 C 0.96780 1.81951 0.59198
H35 H 0.95163 1.86003 0.64481
H36 H 0.90805 1.91143 0.47101
H37 H 1.06461 1.76308 0.61764
O38 O 1.57791 1.01504 0.63612
O39 O 1.43363 0.95299 0.62751
O40 O 1.49998 1.32534 0.78871
O41 O 1.35148 1.36822 0.87917
O42 O 1.10965 1.04773 0.84293
O43 O 1.14212 1.09063 0.99999
N44 N 1.41303 1.31155 0.82751
N45 N 1.16192 1.08266 0.89857
C46 C 1.41239 1.07740 0.72767
C47 C 1.44562 1.16045 0.74631
C48 C 1.38025 1.22133 0.81027
C49 C 1.28566 1.19980 0.86042
C50 C 1.25784 1.11409 0.84201
C51 C 1.31732 1.05409 0.77506
C52 C 1.48190 1.01049 0.65973
H53 H 1.47843 0.91503 0.57502
H54 H 1.51206 1.17667 0.71541
H55 H 1.23800 1.24587 0.90231
H56 H 1.29605 0.99512 0.76371
