#------------------------------------------------------------------------------
#$Date: 2023-12-18 11:32:29 +0200 (Mon, 18 Dec 2023) $
#$Revision: 1994 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/48/20004805.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_20004805
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                117.792
_cell_angle_beta                 76.69
_cell_angle_gamma                120.537
_cell_formula_units_Z            2
_cell_length_a                   12.333
_cell_length_b                   10.841
_cell_length_c                   10.305
_cell_volume                     1049.770
_cod_data_source_file            XXV-1_Hofmann.cif
_cod_data_source_block           37_E-878.364_____d_____1.46
_cod_original_cell_volume        1049.7695
_tcod_database_code              20004805
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 2.33606 1.63783 1.29254
N2 N 2.27073 1.53194 1.04069
C3 C 2.14127 1.47560 1.08640
C4 C 2.04734 1.38335 0.98176
H5 H 2.06935 1.35684 0.88005
C6 C 1.92249 1.32879 1.02134
H7 H 1.85870 1.26014 0.94625
C8 C 1.88720 1.37019 1.16750
C9 C 1.98134 1.45945 1.26964
H10 H 1.95912 1.48488 1.37118
C11 C 2.10895 1.51684 1.23587
C12 C 2.20959 1.61293 1.35043
H13 H 2.18756 1.56200 1.41464
H14 H 2.21215 1.71406 1.40788
C15 C 2.35268 1.50193 1.25337
C16 C 2.37926 1.48128 1.36250
H17 H 2.38562 1.55736 1.46200
C18 C 2.39965 1.35818 1.33045
H19 H 2.41457 1.34286 1.40807
C20 C 2.39820 1.25068 1.18423
C21 C 2.37161 1.27398 1.07815
H22 H 2.36900 1.20137 0.97776
C23 C 2.34811 1.39602 1.10710
C24 C 2.31424 1.41363 0.98681
H25 H 2.38574 1.43843 0.92459
H26 H 2.24745 1.31415 0.92851
C27 C 2.35223 1.66834 1.16383
H28 H 2.43836 1.69990 1.13338
H29 H 2.33489 1.75397 1.19021
C30 C 1.75216 1.31801 1.21533
H31 H 1.73915 1.40855 1.27597
H32 H 1.73252 1.25760 1.26981
H33 H 1.69825 1.25416 1.13032
C34 C 2.42229 1.11407 1.15073
H35 H 2.42500 1.05749 1.04650
H36 H 2.35575 1.04435 1.19105
H37 H 2.50126 1.15446 1.19373
O38 O 1.45007 1.14579 1.55073
O39 O 1.37624 0.95906 1.63232
O40 O 1.15651 1.30380 1.51301
O41 O 0.97060 1.22005 1.60168
O42 O 0.95896 0.78696 1.83593
O43 O 0.86670 0.92962 1.89525
N44 N 1.07412 1.22749 1.57634
N45 N 0.94764 0.89001 1.83132
C46 C 1.24194 1.05455 1.63660
C47 C 1.21733 1.14111 1.59264
C48 C 1.10146 1.13860 1.62462
C49 C 1.00992 1.05674 1.70158
C50 C 1.03961 0.97465 1.74497
C51 C 1.15255 0.96976 1.71301
C52 C 1.36609 1.05616 1.60375
H53 H 1.45926 0.95784 1.60332
H54 H 1.27847 1.20156 1.54060
H55 H 0.92759 1.05311 1.72121
H56 H 1.17058 0.91178 1.74446
