#------------------------------------------------------------------------------
#$Date: 2023-12-18 11:32:29 +0200 (Mon, 18 Dec 2023) $
#$Revision: 1994 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/48/20004863.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_20004863
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                37.947002
_cell_angle_beta                 130.193
_cell_angle_gamma                162.53998
_cell_formula_units_Z            2
_cell_length_a                   30.527
_cell_length_b                   15.951
_cell_length_c                   14.539
_cell_volume                     1064.714
_cod_data_source_file            XXV-1_Hofmann.cif
_cod_data_source_block           95_E-870.136_____d_____1.44
_cod_original_cell_volume        1064.7118
_tcod_database_code              20004863
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 1.69299 1.20658 0.93381
N2 N 1.49607 0.56720 1.24126
C3 C 1.65060 0.82728 1.22619
C4 C 1.62594 0.63260 1.36272
H5 H 1.50650 0.32725 1.46492
C6 C 1.77038 0.87057 1.35421
H7 H 1.75000 0.72818 1.44749
C8 C 1.94465 1.31187 1.21277
C9 C 1.96684 1.49990 1.07704
H10 H 2.08635 1.80518 0.97432
C11 C 1.82591 1.27546 1.07787
C12 C 1.85505 1.49169 0.92592
H13 H 1.94242 1.70734 0.81097
H14 H 1.90357 1.63087 0.92897
C15 C 1.65071 1.11067 0.86245
C16 C 1.74281 1.40460 0.67506
H17 H 1.83334 1.66675 0.59640
C18 C 1.70376 1.32279 0.60178
H19 H 1.77249 1.53556 0.47089
C20 C 1.56407 0.92947 0.71518
C21 C 1.47487 0.64366 0.90058
H22 H 1.38016 0.37481 0.98060
C23 C 1.51332 0.71963 0.97953
C24 C 1.41586 0.40093 1.18515
H25 H 1.29321 0.15269 1.23927
H26 H 1.41754 0.31648 1.23177
C27 C 1.54598 0.81590 1.12509
H28 H 1.44361 0.64410 1.13025
H29 H 1.57985 0.88738 1.17273
C30 C 2.10547 1.58210 1.20233
H31 H 2.17051 1.74680 1.20358
H32 H 2.18174 1.76986 1.09117
H33 H 2.06667 1.40129 1.30605
C34 C 1.52168 0.84328 0.62992
H35 H 1.41750 0.55494 0.72471
H36 H 1.62162 1.03461 0.56498
H37 H 1.49943 0.88654 0.54626
O38 O 1.12853 1.16589 0.31506
O39 O 1.23966 1.23346 0.33519
O40 O 0.70695 0.50272 0.14949
O41 O 0.60445 0.20686 0.13574
O42 O 0.99103 0.53422 0.31163
O43 O 0.73629 0.04382 0.34936
N44 N 0.69658 0.39801 0.16286
N45 N 0.87090 0.34701 0.31680
C46 C 1.01514 0.85324 0.28585
C47 C 0.91294 0.74114 0.23998
C48 C 0.80243 0.51099 0.21435
C49 C 0.78574 0.37833 0.23665
C50 C 0.88782 0.49160 0.28521
C51 C 1.00372 0.72993 0.30821
C52 C 1.13430 1.09931 0.31464
H53 H 1.32397 1.41400 0.34664
H54 H 0.91804 0.82089 0.22530
H55 H 0.71015 0.22326 0.21488
H56 H 1.07294 0.80399 0.34186
