#------------------------------------------------------------------------------
#$Date: 2023-12-18 11:32:29 +0200 (Mon, 18 Dec 2023) $
#$Revision: 1994 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/48/20004818.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_20004818
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           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90.0
_cell_angle_beta                 98.729996
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   6.022
_cell_length_b                   19.419
_cell_length_c                   18.284
_cell_volume                     2113.382
_cod_data_source_file            XXV-1_Hofmann.cif
_cod_data_source_block           50_E-876.224_____d_____1.45
_cod_original_cell_volume        2113.3818
_cod_original_sg_symbol_H-M      'P 21/c'
_tcod_database_code              20004818
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,1/2+y,1/2-z
3 -x,-y,-z
4 x,1/2-y,1/2+z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N1 N 1.58482 0.56372 1.17674
N2 N 1.25150 0.52078 1.09735
C3 C 1.18865 0.59064 1.07739
C4 C 0.98384 0.60302 1.03465
H5 H 0.88529 0.56510 1.01935
C6 C 0.91896 0.66904 1.01373
H7 H 0.77232 0.67665 0.98621
C8 C 1.06074 0.72476 1.03212
C9 C 1.26147 0.71175 1.07551
H10 H 1.35904 0.74978 1.09121
C11 C 1.33495 0.64619 1.09872
C12 C 1.55488 0.63386 1.14690
H13 H 1.56940 0.66587 1.18738
H14 H 1.67371 0.64314 1.11874
C15 C 1.47063 0.55478 1.24017
C16 C 1.57149 0.57881 1.30812
H17 H 1.71482 0.60115 1.31164
C18 C 1.47402 0.56962 1.36970
H19 H 1.54324 0.58836 1.41629
C20 C 1.27033 0.53332 1.36641
C21 C 1.17395 0.51003 1.29829
H22 H 1.03403 0.48567 1.29458
C23 C 1.26626 0.51960 1.23441
C24 C 1.14935 0.49532 1.15980
H25 H 1.14612 0.44592 1.15937
H26 H 0.99675 0.51143 1.15336
C27 C 1.49500 0.51587 1.11812
H28 H 1.53297 0.46980 1.13445
H29 H 1.56487 0.52478 1.07527
C30 C 0.99955 0.79722 1.00794
H31 H 1.10626 0.81447 0.97843
H32 H 1.00034 0.82598 1.05069
H33 H 0.85214 0.79750 0.97913
C34 C 1.16484 0.52316 1.43634
H35 H 1.03448 0.49436 1.42556
H36 H 1.12182 0.56709 1.45388
H37 H 1.27199 0.50170 1.47361
O38 O 2.11473 0.72902 1.21100
O39 O 2.03901 0.68002 1.31504
O40 O 1.56124 0.88779 1.08240
O41 O 1.27947 0.91999 1.13317
O42 O 1.40704 0.75963 1.42553
O43 O 1.25542 0.85683 1.38954
N44 N 1.45104 0.88749 1.13311
N45 N 1.37448 0.80738 1.38213
C46 C 1.79306 0.76483 1.25942
C47 C 1.72107 0.80581 1.19819
C48 C 1.53006 0.84506 1.19807
C49 C 1.41026 0.84665 1.25697
C50 C 1.49058 0.80592 1.31703
C51 C 1.67714 0.76441 1.31948
C52 C 1.99848 0.72245 1.26075
H53 H 2.17348 0.64999 1.31288
H54 H 1.80021 0.80718 1.15631
H55 H 1.27335 0.87344 1.25587
H56 H 1.72901 0.73667 1.36186
