#------------------------------------------------------------------------------
#$Date: 2023-12-18 11:32:29 +0200 (Mon, 18 Dec 2023) $
#$Revision: 1994 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/48/20004859.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_20004859
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                99.767
_cell_angle_beta                 81.29
_cell_angle_gamma                69.857
_cell_formula_units_Z            2
_cell_length_a                   5.952
_cell_length_b                   12.555
_cell_length_c                   15.781999
_cell_volume                     1062.728
_cod_data_source_file            XXV-1_Hofmann.cif
_cod_data_source_block           91_E-870.414_____d_____1.45
_cod_original_cell_volume        1062.7284
_tcod_database_code              20004859
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 1.59027 1.25866 1.62320
N2 N 1.42131 1.13103 1.54415
C3 C 1.34495 1.21297 1.49040
C4 C 1.20436 1.19472 1.43198
H5 H 1.15759 1.12840 1.42843
C6 C 1.13022 1.27039 1.37875
H7 H 1.02514 1.25823 1.34087
C8 C 1.20295 1.36427 1.37932
C9 C 1.33873 1.38224 1.43864
H10 H 1.38380 1.44905 1.44254
C11 C 1.41728 1.30914 1.49444
C12 C 1.56364 1.33212 1.55931
H13 H 1.48703 1.41268 1.59093
H14 H 1.72478 1.31977 1.52747
C15 C 1.37312 1.30227 1.69413
C16 C 1.34143 1.39488 1.76204
H17 H 1.46394 1.42850 1.76043
C18 C 1.14437 1.43640 1.83151
H19 H 1.12118 1.50309 1.87711
C20 C 0.97047 1.38366 1.83763
C21 C 1.00642 1.29192 1.76935
H22 H 0.88904 1.25524 1.77170
C23 C 1.20199 1.24897 1.69702
C24 C 1.22916 1.15030 1.62138
H25 H 1.26028 1.08003 1.64192
H26 H 1.07618 1.16864 1.60308
C27 C 1.63324 1.14040 1.57612
H28 H 1.67469 1.08916 1.61497
H29 H 1.77071 1.11506 1.52676
C30 C 1.13370 1.44619 1.31985
H31 H 1.27955 1.44403 1.28277
H32 H 1.04164 1.52424 1.35499
H33 H 1.03506 1.42253 1.28364
C34 C 0.75171 1.43115 1.91655
H35 H 0.65907 1.38194 1.91323
H36 H 0.64859 1.50899 1.91602
H37 H 0.80989 1.43252 1.97005
O38 O 2.22415 0.93793 1.24038
O39 O 2.10228 0.92334 1.11322
O40 O 2.72342 1.16981 1.28810
O41 O 2.77746 1.27360 1.19785
O42 O 2.22350 1.16599 0.91827
O43 O 2.30977 1.31414 0.96931
N44 N 2.69142 1.20664 1.22241
N45 N 2.29184 1.22111 0.97273
C46 C 2.30705 1.04978 1.14330
C47 C 2.44696 1.08809 1.19456
C48 C 2.54016 1.16739 1.16948
C49 C 2.49548 1.21251 1.09678
C50 C 2.35213 1.17319 1.04880
C51 C 2.25921 1.09197 1.06946
C52 C 2.20444 0.96486 1.16932
H53 H 2.04376 0.86249 1.13075
H54 H 2.48044 1.06052 1.24633
H55 H 2.56577 1.26666 1.07858
H56 H 2.16038 1.06624 1.03498
