#------------------------------------------------------------------------------
#$Date: 2023-12-15 10:34:13 +0200 (Fri, 15 Dec 2023) $
#$Revision: 1979 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/41/20004134.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_20004134
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_moiety
;
H22 C34 N2 O2 Cl2
;
_chemical_formula_sum            'C34 H22 Cl2 N2 O2'
_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
_cell_angle_alpha                126.604165
_cell_angle_beta                 141.407478
_cell_angle_gamma                73.738741
_cell_formula_units_Z            2
_cell_length_a                   14.856332
_cell_length_b                   11.091961
_cell_length_c                   17.346327
_cell_volume                     1328.917
_cod_data_source_file            XXVI-2_Elking_FustiMolnar.cif
_cod_data_source_block           XXVI_4
_tcod_database_code              20004134
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
C1 C 0.46619 0.02773 0.66748
C2 C 0.43457 0.08043 0.59526
C3 C 0.44306 0.23975 0.65165
C4 C 0.48891 0.34632 0.78573
C5 C 0.52099 0.29444 0.85904
C6 C 0.50856 0.13470 0.79873
H1 H 0.45870 -0.09619 0.62230
H2 H 0.40300 -0.00131 0.49364
H3 H 0.55788 0.37929 0.96402
H4 H 0.53510 0.09446 0.85670
C7 C 0.41036 0.28733 0.56877
O1 O 0.48084 0.26390 0.55063
N1 N 0.29674 0.35019 0.51289
H5 H 0.23270 0.34667 0.51772
C8 C 0.25963 0.41575 0.44537
C9 C 0.10570 0.39120 0.31566
C10 C 0.38218 0.51147 0.51522
C11 C 0.07219 0.45913 0.24966
C12 C 0.35193 0.58033 0.45563
H6 H 0.50101 0.53102 0.61810
C13 C 0.19727 0.55516 0.32112
H7 H 0.44702 0.65344 0.50999
C14 C 0.16410 0.62210 0.25578
H8 H 0.26076 0.69356 0.31103
C15 C 0.01289 0.59452 0.12341
H9 H -0.01162 0.64765 0.07491
C16 C -0.11100 0.49526 0.04884
C17 C -0.08235 0.42996 0.11084
H10 H -0.17893 0.35291 0.05180
C18 C -0.02361 0.29610 0.24496
C19 C -0.07781 0.12378 0.14408
C20 C -0.09430 0.37551 0.27554
C21 C -0.00893 0.03648 0.11103
C22 C -0.20626 0.03383 0.07234
C23 C -0.22144 0.28577 0.20400
C24 C -0.06485 -0.13012 0.01142
H11 H 0.08925 0.10250 0.16505
C25 C -0.26175 -0.13742 -0.03042
C26 C -0.27503 0.11985 0.10532
H12 H -0.27415 0.35030 0.22959
C27 C -0.19309 -0.21814 -0.06110
H13 H -0.01005 -0.19464 -0.01210
H14 H -0.36045 -0.20467 -0.08556
H15 H -0.37300 0.05204 0.05077
H16 H -0.23637 -0.34988 -0.14076
H17 H 0.04817 0.59596 0.41268
C28 C -0.06327 0.65124 0.44902
N2 N -0.03647 0.54546 0.37696
C29 C 0.01551 0.82778 0.55137
C30 C 0.16331 0.90769 0.64842
C31 C -0.07081 0.92274 0.54930
C32 C 0.22112 1.07412 0.73848
C33 C -0.01618 1.08777 0.63491
H18 H -0.18480 0.86210 0.47554
C34 C 0.13071 1.16380 0.73000
H19 H 0.33643 1.13267 0.81341
H20 H -0.08764 1.15681 0.62787
H21 H 0.17584 1.29337 0.79885
O2 O -0.15392 0.60752 0.42693
Cl1 Cl 0.28603 0.80709 0.66613
Cl2 Cl 0.52040 0.55062 0.87401
H22 H -0.23031 0.46934 -0.05916
