#------------------------------------------------------------------------------
#$Date: 2023-12-18 11:32:29 +0200 (Mon, 18 Dec 2023) $
#$Revision: 1994 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/48/20004842.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_20004842
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                 25.579
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   20.515
_cell_length_b                   19.94
_cell_length_c                   12.235
_cell_volume                     2160.918
_cod_data_source_file            XXV-1_Hofmann.cif
_cod_data_source_block           74_E-871.853_____d_____1.42
_cod_original_cell_volume        2160.9175
_cod_original_sg_symbol_H-M      'P 21/c'
_tcod_database_code              20004842
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 1.56882 0.24600 1.03402
N2 N 1.31866 0.19972 1.44761
C3 C 1.37538 0.16953 1.46060
C4 C 1.28322 0.12701 1.65846
H5 H 1.18324 0.11767 1.78340
C6 C 1.33282 0.09780 1.67894
H7 H 1.26864 0.06651 1.81324
C8 C 1.47409 0.11234 1.50821
C9 C 1.56493 0.15367 1.31092
H10 H 1.66523 0.16256 1.18523
C11 C 1.52114 0.18418 1.27979
C12 C 1.62413 0.22862 1.05989
H13 H 1.72033 0.20683 0.90747
H14 H 1.63938 0.26943 1.07697
C15 C 1.59627 0.19232 0.91562
C16 C 1.73840 0.18551 0.65606
H17 H 1.81593 0.21644 0.56019
C18 C 1.76827 0.13719 0.53567
H19 H 1.86892 0.13186 0.35539
C20 C 1.65366 0.09392 0.67175
C21 C 1.51370 0.10180 0.92904
H22 H 1.43409 0.07248 1.02600
C23 C 1.48018 0.14951 1.05778
C24 C 1.32527 0.15468 1.34338
H25 H 1.25434 0.16883 1.39605
H26 H 1.29574 0.11081 1.41255
C27 C 1.40723 0.25927 1.28667
H28 H 1.37248 0.27698 1.27077
H29 H 1.39058 0.29270 1.36698
C30 C 1.53006 0.08349 1.52965
H31 H 1.55141 0.11913 1.54778
H32 H 1.62030 0.05803 1.38022
H33 H 1.45384 0.05472 1.67535
C34 C 1.68949 0.04039 0.53248
H35 H 1.59825 0.01783 0.64954
H36 H 1.75900 0.00846 0.45776
H37 H 1.73391 0.06119 0.40230
O38 O 0.91563 0.69815 3.25525
O39 O 1.00012 0.75398 2.98136
O40 O 0.72688 0.47101 3.48556
O41 O 0.75499 0.42229 3.28787
O42 O 1.06549 0.63769 2.53984
O43 O 1.06590 0.52958 2.53994
N44 N 0.77085 0.46970 3.32464
N45 N 1.03931 0.58376 2.62195
C46 C 0.93264 0.64124 3.06141
C47 C 0.86223 0.58463 3.20987
C48 C 0.84733 0.52919 3.16581
C49 C 0.90264 0.52697 2.97638
C50 C 0.97389 0.58408 2.83126
C51 C 0.98876 0.64144 2.87065
C52 C 0.95026 0.70128 3.10517
H53 H 1.00490 0.79457 3.02253
H54 H 0.82369 0.58338 3.34162
H55 H 0.88912 0.48815 2.94972
H56 H 1.03868 0.68034 2.76711
