#------------------------------------------------------------------------------
#$Date: 2023-12-18 11:32:29 +0200 (Mon, 18 Dec 2023) $
#$Revision: 1994 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/47/20004780.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_20004780
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                70.91
_cell_angle_beta                 66.22799
_cell_angle_gamma                36.665
_cell_formula_units_Z            2
_cell_length_a                   23.247
_cell_length_b                   11.643
_cell_length_c                   7.175
_cell_volume                     1061.236
_cod_data_source_file            XXV-1_Hofmann.cif
_cod_data_source_block           12_E-886.906_____d_____1.45
_cod_original_cell_volume        1061.2358
_tcod_database_code              20004780
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 1.19988 1.67095 1.16741
N2 N 1.20731 1.72034 1.45817
C3 C 1.27252 1.72118 1.32224
C4 C 1.31491 1.72679 1.40280
H5 H 1.30114 1.72840 1.54799
C6 C 1.37674 1.73002 1.27767
H7 H 1.40820 1.72697 1.33728
C8 C 1.39497 1.73615 1.06728
C9 C 1.35374 1.72723 0.98992
H10 H 1.36818 1.72422 0.84477
C11 C 1.29133 1.72234 1.10906
C12 C 1.24829 1.71053 1.01930
H13 H 1.30045 1.61148 0.91808
H14 H 1.20010 1.83023 0.95200
C15 C 1.27213 1.46853 1.21830
C16 C 1.31079 1.34511 1.08635
H17 H 1.28907 1.39645 0.96340
C18 C 1.37642 1.15483 1.13083
H19 H 1.40486 1.06965 1.03475
C20 C 1.40456 1.07897 1.31618
C21 C 1.36506 1.20464 1.44428
H22 H 1.38386 1.15586 1.57073
C23 C 1.29968 1.39799 1.40213
C24 C 1.26092 1.53013 1.54468
H25 H 1.21891 1.54265 1.66840
H26 H 1.31660 1.47144 1.57803
C27 C 1.14395 1.78326 1.34955
H28 H 1.10426 1.77351 1.43959
H29 H 1.09982 1.91594 1.31145
C30 C 1.45891 1.74719 0.92578
H31 H 1.42034 1.86247 0.84492
H32 H 1.51405 1.63724 0.83809
H33 H 1.48335 1.74882 1.00434
C34 C 1.47776 0.86521 1.36359
H35 H 1.48476 0.83897 1.49928
H36 H 1.54132 0.79180 1.26830
H37 H 1.45328 0.83035 1.35280
O38 O 1.08052 1.76550 0.97063
O39 O 0.94588 1.96441 1.22360
O40 O 1.22208 1.16451 0.91568
O41 O 1.14438 1.11478 1.10207
O42 O 0.77515 1.84152 1.62456
O43 O 0.80762 1.64019 1.51078
N44 N 1.15194 1.21306 1.04545
N45 N 0.82645 1.71181 1.51254
C46 C 1.00478 1.69095 1.17484
C47 C 1.08030 1.51356 1.08250
C48 C 1.07172 1.40177 1.13974
C49 C 0.99013 1.46058 1.28141
C50 C 0.91631 1.63927 1.36641
C51 C 0.92198 1.75505 1.31881
C52 C 1.01242 1.81360 1.11490
H53 H 0.95526 2.04037 1.18527
H54 H 1.13786 1.46739 0.98128
H55 H 0.98554 1.37936 1.32379
H56 H 0.86966 1.87834 1.38022
