#------------------------------------------------------------------------------
#$Date: 2023-12-18 11:32:29 +0200 (Mon, 18 Dec 2023) $
#$Revision: 1994 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/48/20004857.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_20004857
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                90.004
_cell_angle_beta                 48.46901
_cell_angle_gamma                122.261
_cell_formula_units_Z            2
_cell_length_a                   11.582
_cell_length_b                   11.793
_cell_length_c                   15.015001
_cell_volume                     1076.508
_cod_data_source_file            XXV-1_Hofmann.cif
_cod_data_source_block           89_E-870.497_____d_____1.43
_cod_original_cell_volume        1076.5076
_tcod_database_code              20004857
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 1.62828 1.40440 1.17360
N2 N 1.70918 1.46752 0.97399
C3 C 1.47668 1.34519 1.07439
C4 C 1.40674 1.30721 1.02291
H5 H 1.51354 1.36163 0.92118
C6 C 1.18582 1.19226 1.11554
H7 H 1.14098 1.16371 1.07736
C8 C 1.02696 1.11614 1.26292
C9 C 1.09891 1.15316 1.31224
H10 H 0.99187 1.09779 1.41399
C11 C 1.31988 1.26738 1.22367
C12 C 1.39290 1.30373 1.28135
H13 H 1.30983 1.20342 1.35499
H14 H 1.35951 1.35827 1.32495
C15 C 1.67559 1.30939 1.14247
C16 C 1.63465 1.21896 1.23568
H17 H 1.57490 1.22076 1.31934
C18 C 1.68306 1.13193 1.20852
H19 H 1.64788 1.06589 1.27649
C20 C 1.78305 1.13556 1.08198
C21 C 1.82187 1.22630 0.99138
H22 H 1.88814 1.22945 0.90505
C23 C 1.77097 1.31368 1.01700
C24 C 1.80891 1.40722 0.91659
H25 H 1.96417 1.49544 0.82710
H26 H 1.74569 1.33676 0.89811
C27 C 1.74886 1.53024 1.04384
H28 H 1.90328 1.60609 0.97753
H29 H 1.70739 1.58694 1.06783
C30 C 0.78464 0.99462 1.36719
H31 H 0.72482 1.03253 1.42104
H32 H 0.71190 0.89308 1.43160
H33 H 0.76231 0.98052 1.31528
C34 C 1.83749 1.03791 1.05318
H35 H 1.91542 1.06041 0.95964
H36 H 1.70362 0.92457 1.12421
H37 H 1.92751 1.06721 1.05773
O38 O 1.71030 1.72394 1.30356
O39 O 1.56502 1.47377 1.37372
O40 O 1.23316 1.79270 1.47433
O41 O 0.88593 1.58512 1.63523
O42 O 0.78045 1.01695 1.74166
O43 O 0.57188 1.05277 1.87034
N44 N 1.06965 1.64713 1.55691
N45 N 0.75010 1.10254 1.76504
C46 C 1.32971 1.50543 1.47356
C47 C 1.30509 1.60775 1.47009
C48 C 1.09632 1.53997 1.56177
C49 C 0.91003 1.37484 1.65935
C50 C 0.94266 1.27837 1.66033
C51 C 1.14770 1.33907 1.56887
C52 C 1.55267 1.57593 1.37622
H53 H 1.71892 1.52520 1.30259
H54 H 1.42908 1.72337 1.40556
H55 H 0.76392 1.32788 1.72167
H56 H 1.16545 1.26928 1.57190
