#------------------------------------------------------------------------------
#$Date: 2023-12-18 11:32:29 +0200 (Mon, 18 Dec 2023) $
#$Revision: 1994 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/48/20004862.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_20004862
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                126.323
_cell_angle_beta                 47.911995
_cell_angle_gamma                94.068
_cell_formula_units_Z            2
_cell_length_a                   19.219
_cell_length_b                   11.026
_cell_length_c                   10.02
_cell_volume                     1064.147
_cod_data_source_file            XXV-1_Hofmann.cif
_cod_data_source_block           94_E-870.143_____d_____1.44
_cod_original_cell_volume        1064.1475
_tcod_database_code              20004862
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 0.24540 1.30726 1.38176
N2 N 0.18436 1.50489 1.39518
C3 C 0.24826 1.34999 1.12745
C4 C 0.25747 1.37477 0.99788
H5 H 0.22209 1.49453 1.08666
C6 C 0.31677 1.22998 0.74292
H7 H 0.32538 1.25043 0.65330
C8 C 0.36496 1.05525 0.61255
C9 C 0.35666 1.03294 0.74200
H10 H 0.39277 0.91310 0.65220
C11 C 0.29851 1.17420 0.99878
C12 C 0.29211 1.14491 1.13362
H13 H 0.36595 1.05702 1.01299
H14 H 0.24668 1.09659 1.17246
C15 C 0.32827 1.34908 1.32998
C16 C 0.40558 1.25636 1.26982
H17 H 0.40280 1.16572 1.26277
C18 C 0.48274 1.29497 1.22810
H19 H 0.53807 1.22580 1.17901
C20 C 0.48381 1.43483 1.25336
C21 C 0.40616 1.52465 1.31325
H22 H 0.40593 1.61948 1.32916
C23 C 0.32799 1.48665 1.35196
C24 C 0.24655 1.58476 1.40756
H25 H 0.19557 1.70776 1.57859
H26 H 0.28797 1.58294 1.27681
C27 C 0.15119 1.45499 1.52693
H28 H 0.11318 1.55759 1.70046
H29 H 0.09968 1.42141 1.54823
C30 C 0.42665 0.89407 0.33829
H31 H 0.39055 0.82918 0.34372
H32 H 0.50243 0.81728 0.22118
H33 H 0.42643 0.93300 0.27440
C34 C 0.57063 1.47673 1.20764
H35 H 0.55618 1.58112 1.24672
H36 H 0.64401 1.37632 1.02549
H37 H 0.56638 1.49891 1.32179
O38 O 0.77688 1.87014 1.50185
O39 O 0.91086 1.76042 1.10267
O40 O 0.76240 2.29182 2.11922
O41 O 0.86638 2.39581 2.02828
O42 O 1.13500 2.01238 0.92835
O43 O 1.07800 2.26745 1.26047
N44 N 0.83261 2.30315 1.97613
N45 N 1.07687 2.13221 1.15996
C46 C 0.89129 1.98509 1.41643
C47 C 0.84510 2.08675 1.65701
C48 C 0.87959 2.19786 1.72469
C49 C 0.95611 2.21567 1.56647
C50 C 0.99823 2.11409 1.33144
C51 C 0.96893 1.99762 1.25060
C52 C 0.85503 1.86530 1.34044
H53 H 0.88771 1.67564 1.05278
H54 H 0.79055 2.08088 1.77544
H55 H 0.98159 2.29167 1.61321
H56 H 0.99952 1.92877 1.08647
