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#$Date: 2023-12-18 11:32:29 +0200 (Mon, 18 Dec 2023) $
#$Revision: 1994 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/47/20004771.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_20004771
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           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                67.462
_cell_angle_beta                 103.434006
_cell_angle_gamma                118.44501
_cell_formula_units_Z            2
_cell_length_a                   7.449
_cell_length_b                   15.714
_cell_length_c                   11.133
_cell_volume                     1056.333
_cod_data_source_file            XXV-1_Hofmann.cif
_cod_data_source_block           3_E-896.461_____d_____1.45
_tcod_database_code              20004771
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N1 N 0.56755 0.68587 0.89132
N2 N 0.92199 0.71184 0.91329
C3 C 0.97498 0.77971 0.98656
C4 C 1.17770 0.83248 1.02102
H5 H 1.28070 0.82399 0.99486
C6 C 1.23417 0.89717 1.09236
H7 H 1.37666 0.93586 1.11120
C8 C 1.08919 0.90804 1.13662
C9 C 0.88926 0.85655 1.09977
H10 H 0.78665 0.86571 1.12521
C11 C 0.82359 0.79079 1.02700
C12 C 0.60347 0.73643 0.98714
H13 H 0.54535 0.78469 0.95169
H14 H 0.53265 0.68575 1.06331
C15 C 0.60077 0.75793 0.76096
C16 C 0.44879 0.78769 0.69395
H17 H 0.32479 0.76012 0.73567
C18 C 0.47037 0.85266 0.56974
H19 H 0.36558 0.87495 0.52559
C20 C 0.64604 0.88906 0.50420
C21 C 0.79440 0.85830 0.57298
H22 H 0.91633 0.88287 0.53069
C23 C 0.77908 0.79393 0.70003
C24 C 0.95041 0.76514 0.77398
H25 H 0.96521 0.72403 0.73516
H26 H 1.07546 0.82664 0.76515
C27 C 0.70740 0.63814 0.92723
H28 H 0.67223 0.59659 0.87323
H29 H 0.69013 0.59436 1.01606
C30 C 1.14426 0.97484 1.21889
H31 H 1.08258 0.93419 1.30092
H32 H 1.09578 1.02647 1.17446
H33 H 1.29037 1.00674 1.23385
C34 C 0.66632 0.96131 0.36445
H35 H 0.78838 0.97430 0.33175
H36 H 0.67361 1.02453 0.36250
H37 H 0.54954 0.93057 0.31120
O38 O 1.11618 0.57037 0.85259
O39 O 0.87254 0.41158 0.92528
O40 O 1.17176 0.73008 0.38294
O41 O 0.94168 0.65764 0.25202
O42 O 0.35825 0.25952 0.62135
O43 O 0.32365 0.35745 0.42807
N44 N 1.01319 0.66096 0.36043
N45 N 0.41858 0.33965 0.53233
C46 C 0.87947 0.49537 0.70016
C47 C 0.98398 0.57670 0.59562
C48 C 0.90191 0.57624 0.47117
C49 C 0.71776 0.49958 0.44603
C50 C 0.61804 0.42129 0.55315
C51 C 0.69513 0.41646 0.67951
C52 C 0.96476 0.49460 0.83473
H53 H 0.93852 0.41153 1.01481
H54 H 1.11110 0.63245 0.60805
H55 H 0.66291 0.49884 0.35800
H56 H 0.62268 0.36120 0.75195
