#------------------------------------------------------------------------------
#$Date: 2023-12-15 10:34:13 +0200 (Fri, 15 Dec 2023) $
#$Revision: 1979 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/41/20004149.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_20004149
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                91.332658
_cell_angle_beta                 82.254872
_cell_angle_gamma                40.526645
_cell_formula_units_Z            2
_cell_length_a                   18.252439
_cell_length_b                   11.085902
_cell_length_c                   10.035410
_cell_volume                     1282.303
_cod_data_source_file            XXVI-2_Elking_FustiMolnar.cif
_cod_data_source_block           XXVI_19
_tcod_database_code              20004149
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 0.13853 0.85407 0.97385
C2 C 0.17871 0.70537 0.88776
C3 C 0.24731 0.52925 0.92509
C4 C 0.27812 0.50496 1.05147
C5 C 0.24036 0.65224 1.13736
C6 C 0.16958 0.82727 1.09925
H1 H 0.08450 0.98985 0.94293
H2 H 0.15892 0.72140 0.78742
H3 H 0.26910 0.62619 1.23236
H4 H 0.14093 0.94183 1.16571
C7 C 0.28916 0.37757 0.82068
O1 O 0.32266 0.36036 0.69817
N1 N 0.28548 0.26787 0.87078
H5 H 0.23979 0.31666 0.97011
C8 C 0.34457 0.09025 0.80788
C9 C 0.32622 0.00402 0.87726
C10 C 0.42623 -0.00560 0.67945
C11 C 0.39795 -0.18727 0.82312
C12 C 0.49067 -0.18554 0.62375
H6 H 0.43513 0.06785 0.62602
C13 C 0.48010 -0.28225 0.69380
H7 H 0.55219 -0.25744 0.52448
C14 C 0.54842 -0.46964 0.63855
H8 H 0.60826 -0.53677 0.53856
C15 C 0.53895 -0.56402 0.70898
H9 H 0.59195 -0.70842 0.66585
C16 C 0.46016 -0.47263 0.83809
C17 C 0.39123 -0.28903 0.89352
H10 H 0.33116 -0.22049 0.99315
C18 C 0.22979 0.11270 1.00222
C19 C 0.24800 0.10936 1.13675
C20 C 0.11881 0.21995 0.98759
C21 C 0.35948 -0.00654 1.16019
C22 C 0.15179 0.22452 1.25355
C23 C 0.02442 0.33241 1.10416
C24 C 0.37430 -0.00711 1.29154
H11 H 0.43357 -0.09580 1.07254
C25 C 0.16938 0.22373 1.38674
C26 C 0.04084 0.33648 1.23265
H12 H -0.06068 0.41645 1.08967
C27 C 0.27859 0.10999 1.40599
H13 H 0.46084 -0.09949 1.30756
H14 H 0.09426 0.31454 1.47354
H15 H -0.03228 0.42521 1.32152
H16 H 0.29196 0.10895 1.50870
H17 H 0.17976 0.09440 0.78455
C28 C 0.00293 0.31161 0.81716
N2 N 0.10454 0.20578 0.85602
C29 C 0.00799 0.24840 0.67806
C30 C 0.09856 0.06850 0.59185
C31 C -0.09636 0.38824 0.63478
C32 C 0.08443 0.03069 0.47075
C33 C -0.11127 0.35262 0.51410
H18 H -0.16659 0.52737 0.70100
C34 C -0.02033 0.17183 0.43228
H19 H 0.15612 -0.11097 0.40804
H20 H -0.19313 0.46518 0.48363
H21 H -0.03013 0.13940 0.33792
O2 O -0.09311 0.45668 0.89167
Cl1 Cl 0.23364 -0.12082 0.62882
Cl2 Cl 0.36813 0.29016 1.10582
H22 H 0.45399 -0.54824 0.89468
