#------------------------------------------------------------------------------
#$Date: 2023-12-18 11:32:29 +0200 (Mon, 18 Dec 2023) $
#$Revision: 1994 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/48/20004819.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_20004819
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           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      19
_symmetry_space_group_name_H-M   'P 21 21 21'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   23.937
_cell_length_b                   15.243
_cell_length_c                   5.781
_cell_volume                     2109.323
_cod_data_source_file            XXV-1_Hofmann.cif
_cod_data_source_block           51_E-875.916_____d_____1.46
_cod_original_cell_volume        2109.3235
_tcod_database_code              20004819
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2-x,-y,1/2+z
3 -x,1/2+y,1/2-z
4 1/2+x,1/2-y,-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N1 N 1.68239 0.81259 0.60768
N2 N 1.65050 0.71096 0.90552
C3 C 1.66066 0.63896 0.74971
C4 C 1.64462 0.55568 0.81401
H5 H 1.62652 0.54690 0.96044
C6 C 1.65422 0.48503 0.67085
H7 H 1.64090 0.42817 0.71562
C8 C 1.68239 0.49459 0.46255
C9 C 1.69715 0.57773 0.39964
H10 H 1.71488 0.58646 0.25246
C11 C 1.68815 0.65156 0.53658
C12 C 1.70433 0.74184 0.46124
H13 H 1.69148 0.75069 0.30561
H14 H 1.74435 0.74588 0.46005
C15 C 1.62480 0.83192 0.55220
C16 C 1.61326 0.88368 0.36252
H17 H 1.64375 0.90537 0.27125
C18 C 1.55992 0.90593 0.30796
H19 H 1.55241 0.93999 0.17153
C20 C 1.51490 0.87909 0.44785
C21 C 1.52754 0.82781 0.63499
H22 H 1.49748 0.80808 0.73172
C23 C 1.58114 0.80263 0.69288
C24 C 1.59295 0.74302 0.89623
H25 H 1.58395 0.77345 1.03663
H26 H 1.56883 0.69280 0.88512
C27 C 1.68707 0.78455 0.84820
H28 H 1.67801 0.83323 0.94657
H29 H 1.72503 0.76795 0.87876
C30 C 1.69555 0.41864 0.30573
H31 H 1.73525 0.41390 0.28611
H32 H 1.67821 0.42779 0.15791
H33 H 1.68148 0.36544 0.37330
C34 C 1.45540 0.90540 0.38430
H35 H 1.43018 0.88623 0.50304
H36 H 1.44527 0.87851 0.23997
H37 H 1.45334 0.96803 0.36964
O38 O 1.18220 0.49557 1.30453
O39 O 1.23944 0.45558 1.01786
O40 O 0.98230 0.45086 1.19454
O41 O 0.95232 0.37819 0.90159
O42 O 1.16727 0.28851 0.37481
O43 O 1.08658 0.22717 0.40993
N44 N 0.98963 0.40918 1.01709
N45 N 1.12221 0.27959 0.46935
C46 C 1.14444 0.42127 0.98364
C47 C 1.09015 0.43299 1.06210
C48 C 1.04708 0.39580 0.93746
C49 C 1.05570 0.34562 0.74103
C50 C 1.11045 0.33468 0.67216
C51 C 1.15501 0.37204 0.78652
C52 C 1.19135 0.46045 1.11563
H53 H 1.26997 0.48582 1.10618
H54 H 1.08205 0.46631 1.19932
H55 H 1.02505 0.32105 0.65166
H56 H 1.19256 0.36337 0.73478
