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#$Date: 2023-12-18 11:32:29 +0200 (Mon, 18 Dec 2023) $
#$Revision: 1994 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/47/20004782.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_20004782
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                63.215996
_cell_angle_beta                 74.364
_cell_angle_gamma                55.223995
_cell_formula_units_Z            2
_cell_length_a                   10.349
_cell_length_b                   12.505
_cell_length_c                   11.247
_cell_volume                     1067.125
_cod_data_source_file            XXV-1_Hofmann.cif
_cod_data_source_block           14_E-886.386_____d_____1.44
_tcod_database_code              20004782
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 0.40582 1.33462 0.95637
N2 N 0.68420 1.18622 1.01085
C3 C 0.70847 1.29644 0.91065
C4 C 0.85944 1.27057 0.88084
H5 H 0.94623 1.17938 0.92629
C6 C 0.88719 1.37382 0.78673
H7 H 0.99361 1.35188 0.76424
C8 C 0.76442 1.50853 0.72317
C9 C 0.61574 1.53174 0.75220
H10 H 0.52922 1.62266 0.70597
C11 C 0.58090 1.43110 0.84564
C12 C 0.41677 1.45964 0.87397
H13 H 0.36613 1.50397 0.79081
H14 H 0.35998 1.52457 0.91867
C15 C 0.43464 1.25767 0.87791
C16 C 0.31478 1.30430 0.80216
H17 H 0.21519 1.38711 0.80294
C18 C 0.33473 1.23291 0.73022
H19 H 0.25160 1.26885 0.67496
C20 C 0.47691 1.10659 0.73419
C21 C 0.59383 1.06273 0.81017
H22 H 0.69229 0.97754 0.81347
C23 C 0.57852 1.13408 0.88246
C24 C 0.71305 1.08460 0.96092
H25 H 0.73546 0.99745 1.03359
H26 H 0.80473 1.06721 0.90369
C27 C 0.52199 1.24613 1.06112
H28 H 0.50589 1.17108 1.12320
H29 H 0.50583 1.30084 1.10799
C30 C 0.78959 1.62548 0.62368
H31 H 0.73796 1.70104 0.65475
H32 H 0.74710 1.65889 0.53954
H33 H 0.90039 1.59101 0.61309
C34 C 0.49627 1.02764 0.65344
H35 H 0.59568 0.94053 0.67270
H36 H 0.49235 1.08382 0.56010
H37 H 0.41282 1.00904 0.67662
O38 O 1.09223 1.28177 1.03440
O39 O 1.06277 1.40970 1.13930
O40 O 0.92745 0.94105 1.27066
O41 O 0.80068 0.93713 1.45688
O42 O 0.76827 1.39685 1.55400
O43 O 0.62125 1.31011 1.60868
N44 N 0.86646 0.98452 1.36099
N45 N 0.72698 1.32792 1.54334
C46 C 0.96048 1.26267 1.24248
C47 C 0.95220 1.15369 1.24764
C48 C 0.87331 1.10109 1.35376
C49 C 0.79893 1.15436 1.45347
C50 C 0.80829 1.26412 1.44274
C51 C 0.88868 1.31859 1.34082
C52 C 1.04425 1.32104 1.12898
H53 H 1.12553 1.44298 1.06393
H54 H 1.00017 1.11434 1.17987
H55 H 0.74616 1.11491 1.52927
H56 H 0.89327 1.39472 1.33592
