#------------------------------------------------------------------------------
#$Date: 2023-12-18 11:32:29 +0200 (Mon, 18 Dec 2023) $
#$Revision: 1994 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/48/20004833.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_20004833
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                58.039
_cell_angle_beta                 116.68301
_cell_angle_gamma                85.049
_cell_formula_units_Z            2
_cell_length_a                   12.297
_cell_length_b                   9.7
_cell_length_c                   13.0
_cell_volume                     1062.700
_cod_data_source_file            XXV-1_Hofmann.cif
_cod_data_source_block           65_E-873.398_____d_____1.45
_cod_original_cell_volume        1062.7001
_tcod_database_code              20004833
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 0.54113 1.11742 1.12928
N2 N 0.75707 0.85547 1.30853
C3 C 0.71377 0.76406 1.40227
C4 C 0.80424 0.59877 1.54160
H5 H 0.89493 0.54763 1.57473
C6 C 0.76614 0.50632 1.63373
H7 H 0.83212 0.39447 1.73231
C8 C 0.63458 0.57236 1.58723
C9 C 0.54679 0.73766 1.44989
H10 H 0.45644 0.78914 1.41741
C11 C 0.58000 0.83758 1.35262
C12 C 0.48169 1.01914 1.20358
H13 H 0.43782 1.08990 1.21611
H14 H 0.41409 1.00544 1.13916
C15 C 0.60426 1.20116 1.18853
C16 C 0.52476 1.36110 1.13953
H17 H 0.42927 1.41271 1.06763
C18 C 0.57995 1.44769 1.18837
H19 H 0.52296 1.55643 1.15646
C20 C 0.72048 1.37954 1.28694
C21 C 0.79697 1.22067 1.33374
H22 H 0.89296 1.17080 1.40200
C23 C 0.74404 1.12751 1.28856
C24 C 0.83213 0.94870 1.34777
H25 H 0.88715 0.96714 1.31206
H26 H 0.89080 0.87200 1.45501
C27 C 0.64043 0.98963 1.15257
H28 H 0.67055 1.05474 1.09267
H29 H 0.59829 0.92911 1.11923
C30 C 0.58787 0.47232 1.68223
H31 H 0.51775 0.44814 1.63150
H32 H 0.55421 0.54367 1.70061
H33 H 0.66222 0.36071 1.77577
C34 C 0.78028 1.47970 1.33939
H35 H 0.87668 1.42157 1.39885
H36 H 0.75326 1.47931 1.39832
H37 H 0.74839 1.60134 1.25396
O38 O 0.07870 2.20885 0.78925
O39 O 0.10932 1.95122 0.98081
O40 O 0.08382 2.69120 0.81594
O41 O 0.14221 2.64172 1.01897
O42 O 0.24722 1.85329 1.43381
O43 O 0.32484 2.02742 1.46772
N44 N 0.12148 2.59355 0.94563
N45 N 0.26392 1.99020 1.38918
C46 C 0.13370 2.17286 1.00292
C47 C 0.11545 2.34984 0.93475
C48 C 0.14273 2.40619 1.01765
C49 C 0.19050 2.29307 1.16662
C50 C 0.20908 2.11774 1.23002
C51 C 0.18041 2.05512 1.15171
C52 C 0.10540 2.10947 0.91589
H53 H 0.08425 1.91473 0.91705
H54 H 0.08416 2.43299 0.83211
H55 H 0.20701 2.33473 1.22345
H56 H 0.19423 1.93281 1.19855
