#------------------------------------------------------------------------------
#$Date: 2023-12-18 11:32:29 +0200 (Mon, 18 Dec 2023) $
#$Revision: 1994 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/48/20004843.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_20004843
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                 92.163
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   14.234
_cell_length_b                   17.556
_cell_length_c                   8.621
_cell_volume                     2152.785
_cod_data_source_file            XXV-1_Hofmann.cif
_cod_data_source_block           75_E-871.645_____d_____1.43
_cod_original_sg_symbol_H-M      'P 21/c'
_tcod_database_code              20004843
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 0.18164 0.37415 2.35681
N2 N 0.29484 0.42312 2.17628
C3 C 0.34460 0.35174 2.18645
C4 C 0.42896 0.34464 2.11463
H5 H 0.45375 0.38742 2.06008
C6 C 0.47805 0.27702 2.12025
H7 H 0.53823 0.27425 2.07413
C8 C 0.44253 0.21305 2.19225
C9 C 0.35964 0.22141 2.26507
H10 H 0.33532 0.17875 2.32048
C11 C 0.30741 0.28850 2.26411
C12 C 0.21736 0.29593 2.34652
H13 H 0.22648 0.27585 2.44960
H14 H 0.17033 0.26541 2.29342
C15 C 0.22968 0.41584 2.48075
C16 C 0.20296 0.40476 2.63116
H17 H 0.15330 0.36939 2.65006
C18 C 0.24398 0.44445 2.75081
H19 H 0.22647 0.43456 2.85550
C20 C 0.31300 0.49991 2.72419
C21 C 0.33816 0.50975 2.57385
H22 H 0.38567 0.54677 2.55306
C23 C 0.29920 0.46939 2.44998
C24 C 0.33182 0.48003 2.28645
H25 H 0.31484 0.53020 2.25132
H26 H 0.39921 0.47639 2.28869
C27 C 0.19581 0.41143 2.20826
H28 H 0.16466 0.45992 2.20799
H29 H 0.16736 0.38107 2.12670
C30 C 0.49224 0.13745 2.19573
H31 H 0.45297 0.09959 2.14580
H32 H 0.50591 0.12277 2.30146
H33 H 0.54992 0.14174 2.14193
C34 C 0.35757 0.54420 2.86011
H35 H 0.39900 0.58239 2.82180
H36 H 0.39265 0.50987 2.92696
H37 H 0.30907 0.56814 2.91718
O38 O 1.01336 0.39767 0.96205
O39 O 0.92937 0.45868 1.13730
O40 O 1.00762 0.12004 0.96442
O41 O 0.91172 0.06016 1.10718
O42 O 0.71274 0.31789 1.44534
O43 O 0.67383 0.20429 1.37296
N44 N 0.94542 0.11823 1.05780
N45 N 0.72442 0.26021 1.37020
C46 C 0.91501 0.32606 1.12009
C47 C 0.94865 0.25757 1.06389
C48 C 0.90915 0.19072 1.11460
C49 C 0.83604 0.18898 1.21600
C50 C 0.80402 0.25853 1.26657
C51 C 0.84230 0.32699 1.22286
C52 C 0.95630 0.39857 1.06658
H53 H 0.96135 0.50650 1.10339
H54 H 0.99849 0.25582 0.99169
H55 H 0.80980 0.14157 1.25349
H56 H 0.81870 0.37439 1.25982
