#------------------------------------------------------------------------------
#$Date: 2023-12-18 11:32:29 +0200 (Mon, 18 Dec 2023) $
#$Revision: 1994 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/48/20004824.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_20004824
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                 95.635
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   10.055
_cell_length_b                   15.738
_cell_length_c                   13.543001
_cell_volume                     2132.764
_cod_data_source_file            XXV-1_Hofmann.cif
_cod_data_source_block           56_E-874.915_____d_____1.44
_cod_original_cell_volume        2132.7637
_cod_original_sg_symbol_H-M      'P 21/c'
_tcod_database_code              20004824
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 0.57708 1.61576 1.00389
N2 N 0.70406 1.57867 0.86562
C3 C 0.82589 1.59797 0.92654
C4 C 0.94513 1.59696 0.88444
H5 H 0.94527 1.58416 0.81512
C6 C 1.06386 1.61411 0.94056
H7 H 1.14503 1.61603 0.90888
C8 C 1.06823 1.62929 1.04176
C9 C 0.94899 1.63147 1.08197
H10 H 0.94895 1.64488 1.15112
C11 C 0.82600 1.61525 1.02870
C12 C 0.69711 1.61907 1.07487
H13 H 0.69535 1.67058 1.11273
H14 H 0.69400 1.57228 1.12005
C15 C 0.54825 1.69781 0.95877
C16 C 0.48464 1.75828 1.01087
H17 H 0.46146 1.74456 1.07605
C18 C 0.45164 1.83528 0.97028
H19 H 0.41071 1.87764 1.00853
C20 C 0.47762 1.85468 0.87251
C21 C 0.54079 1.79352 0.82251
H22 H 0.56060 1.80560 0.75605
C23 C 0.57795 1.71527 0.86217
C24 C 0.65233 1.65085 0.80557
H25 H 0.59450 1.63112 0.74971
H26 H 0.72721 1.67878 0.78070
C27 C 0.60034 1.55319 0.92798
H28 H 0.51837 1.54433 0.88668
H29 H 0.62565 1.50025 0.95960
C30 C 1.19631 1.64504 1.10623
H31 H 1.20789 1.60231 1.15692
H32 H 1.19315 1.70008 1.13649
H33 H 1.27007 1.64282 1.06624
C34 C 0.43878 1.94127 0.82819
H35 H 0.45630 1.94260 0.75981
H36 H 0.49020 1.98475 0.86412
H37 H 0.34537 1.95098 0.83285
O38 O 0.66020 1.04809 1.74455
O39 O 0.76466 1.17321 1.76391
O40 O 0.91938 0.79193 1.82893
O41 O 1.11831 0.80136 1.90184
O42 O 1.20922 1.18615 1.93365
O43 O 1.28273 1.07785 2.01991
N44 N 1.01496 0.83273 1.86541
N45 N 1.20510 1.11164 1.95716
C46 C 0.88153 1.05083 1.81947
C47 C 0.88969 0.96278 1.82100
C48 C 1.00480 0.92556 1.86506
C49 C 1.11108 0.97202 1.90984
C50 C 1.09731 1.05924 1.90782
C51 C 0.98609 1.09994 1.86278
C52 C 0.75845 1.09208 1.77279
H53 H 0.68214 1.19905 1.72835
H54 H 0.81784 0.92769 1.79205
H55 H 1.19290 0.94534 1.93905
H56 H 0.97928 1.16056 1.86248
