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#$Date: 2023-12-20 17:49:25 +0200 (Wed, 20 Dec 2023) $
#$Revision: 3079 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/69/20006930.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_20006930
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'
_chemical_name_systematic
;XXV: TB+DNBA Space group P-1                                                             
Final list                                                                                
E(total)= 2.64488E+00 E(coul)=-1.03380E+01 E(vdW)= 6.97868E+00 Density= 1.34114           
;
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                85.01
_cell_angle_beta                 77.84
_cell_angle_gamma                86.49
_cell_formula_units_Z            2
_cell_length_a                   8.364
_cell_length_b                   10.687
_cell_length_c                   13.170
_cell_volume                     1145.327
_cod_data_source_file            XXV-1_Dzyabchenko_00143__2.64488E_00.cif
_cod_data_source_block           00143_+2.64488E+00
_cod_original_sg_symbol_H-M      'P -1    '
_tcod_database_code              20006930
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_fract_x
_atom_site_fract_y
_atom_site_fract_z
C0 -0.39877 0.16737 0.20792
H0 -0.45391 0.07757 0.21171
H0' -0.42720 0.20152 0.28500
N1 -0.22289 0.15014 0.17409
C1 -0.14557 0.26760 0.16329
C2 0.01949 0.26865 0.16716
H2 0.08517 0.18055 0.17853
C3 0.09681 0.38034 0.15807
H3 0.22450 0.37899 0.16136
C4 0.01139 0.49521 0.14614
C5 -0.15248 0.49300 0.14307
H5 -0.22100 0.58050 0.13357
C6 -0.23226 0.38078 0.15068
C7 -0.41275 0.38166 0.14703
H7a -0.48603 0.41694 0.21796
H7b -0.43773 0.44465 0.08273
N1' -0.46653 0.25659 0.13713
C1' -0.42528 0.21809 0.03319
C2' -0.52076 0.26338 -0.03801
H2' -0.62416 0.32635 -0.01288
C3' -0.48504 0.22696 -0.13831
H3' -0.56056 0.26304 -0.19207
C4' -0.35377 0.14261 -0.17074
C5' -0.26061 0.09774 -0.09925
H5' -0.15821 0.03280 -0.12252
C6' -0.29353 0.13491 0.00220
C7' -0.18858 0.08373 0.07894
H7a' -0.21085 -0.01517 0.10048
H7b' -0.06005 0.08969 0.04305
C8 0.09642 0.61765 0.13704
H8a 0.22481 0.60136 0.14020
H8b 0.04037 0.67595 0.19946
H8c 0.09091 0.67095 0.06368
C8' -0.31581 0.10243 -0.28079
H8a' -0.42473 0.10938 -0.31396
H8b' -0.26768 0.00600 -0.28345
H8c' -0.22568 0.16148 -0.33105
C1D -0.20636 0.44649 -0.59788
C2D -0.30287 0.34369 -0.57059
C3D -0.22833 0.22601 -0.55469
C4D -0.05970 0.21252 -0.56615
C5D 0.03206 0.31817 -0.59358
C6D -0.03806 0.43645 -0.60996
C7D -0.33538 0.11648 -0.52525
H2D -0.43321 0.35406 -0.56172
H4D -0.00046 0.12240 -0.55415
H6D 0.03493 0.51714 -0.63116
O1D -0.47999 0.12466 -0.51479
O2D -0.25231 0.00905 -0.51199
H*1D -0.32694 -0.05652 -0.49349
N1D -0.28600 0.57335 -0.61537
O11D -0.42691 0.57752 -0.62015
O12D -0.20323 0.66201 -0.62330
N2D 0.21389 0.30386 -0.60625
O21D 0.27394 0.19983 -0.60986
O22D 0.28699 0.39731 -0.61185
