#------------------------------------------------------------------------------
#$Date: 2023-12-18 11:32:29 +0200 (Mon, 18 Dec 2023) $
#$Revision: 1994 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/47/20004790.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_20004790
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                88.151
_cell_angle_beta                 105.868
_cell_angle_gamma                83.578995
_cell_formula_units_Z            2
_cell_length_a                   10.301
_cell_length_b                   7.6460004
_cell_length_c                   14.023
_cell_volume                     1053.437
_cod_data_source_file            XXV-1_Hofmann.cif
_cod_data_source_block           22_E-882.703_____d_____1.46
_cod_original_cell_volume        1053.4364
_tcod_database_code              20004790
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 0.87909 1.63735 1.79759
N2 N 0.87627 1.31904 1.79480
C3 C 0.95745 1.31366 1.72579
C4 C 0.98321 1.15743 1.68415
H5 H 0.94587 1.05499 1.70100
C6 C 1.06171 1.14658 1.61875
H7 H 1.07423 1.03813 1.58799
C8 C 1.12215 1.28968 1.59594
C9 C 1.09373 1.44427 1.63651
H10 H 1.13034 1.54684 1.61902
C11 C 1.01433 1.46314 1.70242
C12 C 0.98404 1.63495 1.74466
H13 H 0.95581 1.72558 1.69157
H14 H 1.06623 1.66299 1.78996
C15 C 0.74413 1.66233 1.72912
C16 C 0.68785 1.83014 1.68964
H17 H 0.73987 1.92635 1.70828
C18 C 0.55971 1.86087 1.62753
H19 H 0.52328 1.97775 1.59840
C20 C 0.47884 1.72298 1.60408
C21 C 0.53720 1.55782 1.64429
H22 H 0.48443 1.46148 1.62864
C23 C 0.66795 1.52146 1.70613
C24 C 0.73018 1.33570 1.74575
H25 H 0.68311 1.29431 1.79067
H26 H 0.71681 1.26105 1.69094
C27 C 0.90118 1.46966 1.85584
H28 H 0.84190 1.47594 1.89818
H29 H 0.99325 1.45132 1.89734
C30 C 1.21269 1.28118 1.52790
H31 H 1.30145 1.30741 1.56325
H32 H 1.17440 1.36545 1.47227
H33 H 1.22005 1.16468 1.50456
C34 C 0.33490 1.76075 1.53480
H35 H 0.29120 1.65570 1.53088
H36 H 0.33874 1.79856 1.46973
H37 H 0.28423 1.85192 1.56017
O38 O 1.15419 1.02782 1.10388
O39 O 1.06991 1.14123 0.94727
O40 O 1.64379 0.99169 1.25281
O41 O 1.76783 1.11546 1.17691
O42 O 1.35783 1.42385 0.78691
O43 O 1.54724 1.49486 0.87775
N44 N 1.65908 1.07785 1.18287
N45 N 1.44913 1.41380 0.86397
C46 C 1.30103 1.14988 1.02514
C47 C 1.41439 1.09337 1.10417
C48 C 1.53871 1.13959 1.10053
C49 C 1.55482 1.24324 1.02277
C50 C 1.43881 1.29853 0.94679
C51 C 1.31263 1.25287 0.94528
C52 C 1.16637 1.10214 1.02779
H53 H 0.98139 1.10083 0.94968
H54 H 1.40814 1.02308 1.16049
H55 H 1.64322 1.27240 1.01987
H56 H 1.23390 1.29308 0.89157
