#------------------------------------------------------------------------------
#$Date: 2023-12-18 11:32:29 +0200 (Mon, 18 Dec 2023) $
#$Revision: 1994 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/48/20004860.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_20004860
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                72.925995
_cell_angle_beta                 94.17
_cell_angle_gamma                83.26
_cell_formula_units_Z            2
_cell_length_a                   6.425
_cell_length_b                   9.152999
_cell_length_c                   19.156
_cell_volume                     1062.597
_cod_data_source_file            XXV-1_Hofmann.cif
_cod_data_source_block           92_E-870.250_____d_____1.45
_cod_original_cell_volume        1062.5969
_tcod_database_code              20004860
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 0.84932 1.15881 0.63156
N2 N 1.17329 0.97914 0.64690
C3 C 1.05393 0.87661 0.62199
C4 C 1.15303 0.73294 0.62463
H5 H 1.29935 0.70270 0.64356
C6 C 1.04478 0.63240 0.60051
H7 H 1.11505 0.53095 0.60532
C8 C 0.83583 0.67451 0.56992
C9 C 0.73898 0.81624 0.56885
H10 H 0.59231 0.84582 0.55040
C11 C 0.84015 0.92201 0.59296
C12 C 0.72867 1.07568 0.59173
H13 H 0.59815 1.06095 0.61243
H14 H 0.69520 1.13923 0.54152
C15 C 0.83799 1.10149 0.70979
C16 C 0.66097 1.15071 0.73802
H17 H 0.54907 1.22145 0.70500
C18 C 0.64611 1.10391 0.81142
H19 H 0.51931 1.13572 0.83008
C20 C 0.81399 1.00753 0.86115
C21 C 0.98773 0.96045 0.83165
H22 H 1.10341 0.89359 0.86443
C23 C 1.00639 1.00345 0.75728
C24 C 1.19807 0.94370 0.72690
H25 H 1.31792 0.98481 0.74221
H26 H 1.22502 0.83324 0.74773
C27 C 1.06794 1.13829 0.61601
H28 H 1.14418 1.20404 0.63575
H29 H 1.07150 1.16995 0.56376
C30 C 0.71469 0.57033 0.54042
H31 H 0.66837 0.61917 0.48915
H32 H 0.59442 0.55007 0.56678
H33 H 0.80432 0.47467 0.54655
C34 C 0.79449 0.95739 0.94335
H35 H 0.92563 0.89969 0.96972
H36 H 0.68472 0.89381 0.95322
H37 H 0.76060 1.04718 0.95883
O38 O 0.40942 0.77128 0.98194
O39 O 0.19317 0.59679 1.01987
O40 O 0.80573 0.73856 0.77816
O41 O 0.73863 0.58239 0.71778
O42 O 0.04719 0.25779 0.87704
O43 O 0.12822 0.31439 0.76593
N44 N 0.70812 0.64047 0.76604
N45 N 0.14055 0.32725 0.82755
C46 C 0.35757 0.59846 0.91454
C47 C 0.51113 0.64969 0.86968
C48 C 0.54389 0.58887 0.81280
C49 C 0.42711 0.48194 0.79743
C50 C 0.27407 0.43655 0.84283
C51 C 0.23787 0.49048 0.90152
C52 C 0.31940 0.66281 0.97582
H53 H 0.17713 0.63824 1.06253
H54 H 0.59449 0.72532 0.87751
H55 H 0.45393 0.43743 0.75811
H56 H 0.13068 0.45693 0.93211
