#------------------------------------------------------------------------------
#$Date: 2023-12-18 11:32:29 +0200 (Mon, 18 Dec 2023) $
#$Revision: 1994 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/48/20004802.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_20004802
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                98.527
_cell_angle_beta                 65.323
_cell_angle_gamma                126.533
_cell_formula_units_Z            2
_cell_length_a                   13.209
_cell_length_b                   10.001001
_cell_length_c                   11.1
_cell_volume                     1060.487
_cod_data_source_file            XXV-1_Hofmann.cif
_cod_data_source_block           34_E-878.948_____d_____1.45
_cod_original_cell_volume        1060.4872
_tcod_database_code              20004802
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 1.53530 1.21392 0.73387
N2 N 1.37113 1.08056 0.96398
C3 C 1.27505 0.94318 0.91486
C4 C 1.14362 0.82069 1.00503
H5 H 1.11756 0.82929 1.09897
C6 C 1.04939 0.68638 0.96200
H7 H 0.95698 0.60586 1.02620
C8 C 1.08515 0.66595 0.82762
C9 C 1.21501 0.78987 0.73940
H10 H 1.24054 0.78168 0.64546
C11 C 1.31406 0.92889 0.77715
C12 C 1.45489 1.06325 0.67774
H13 H 1.44522 1.09538 0.60810
H14 H 1.50627 1.01772 0.63767
C15 C 1.49373 1.32278 0.75012
C16 C 1.54376 1.42713 0.64007
H17 H 1.60461 1.42454 0.55513
C18 C 1.51116 1.53545 0.65130
H19 H 1.54364 1.60401 0.57305
C20 C 1.42879 1.54821 0.77655
C21 C 1.38058 1.44324 0.88407
H22 H 1.32321 1.44864 0.97029
C23 C 1.40954 1.32954 0.87578
C24 C 1.34951 1.21129 0.99643
H25 H 1.38824 1.27551 1.05848
H26 H 1.25138 1.15638 1.03961
C27 C 1.51288 1.15942 0.86314
H28 H 1.57501 1.25517 0.89493
H29 H 1.53462 1.08102 0.85145
C30 C 0.98695 0.51783 0.77727
H31 H 1.02486 0.45760 0.73295
H32 H 0.97292 0.55637 0.71553
H33 H 0.89986 0.44460 0.85155
C34 C 1.39439 1.67160 0.78696
H35 H 1.34440 1.67163 0.87926
H36 H 1.33852 1.63858 0.73900
H37 H 1.47866 1.78223 0.74902
O38 O 1.25301 0.89894 0.23539
O39 O 1.20146 0.77687 0.42581
O40 O 1.18094 1.32959 0.26493
O41 O 1.12988 1.42190 0.45166
O42 O 1.09537 1.00209 0.83764
O43 O 1.14745 1.25052 0.82658
N44 N 1.15718 1.33204 0.38353
N45 N 1.12703 1.12342 0.77852
C46 C 1.18926 1.00275 0.43616
C47 C 1.18769 1.11150 0.37368
C48 C 1.16134 1.21901 0.44825
C49 C 1.13973 1.22603 0.58158
C50 C 1.14457 1.11743 0.63856
C51 C 1.16706 1.00454 0.56992
C52 C 1.21789 0.88661 0.35762
H53 H 1.21580 0.69551 0.37113
H54 H 1.20391 1.11297 0.28082
H55 H 1.11859 1.29990 0.63411
H56 H 1.16982 0.93063 0.61202
