#------------------------------------------------------------------------------
#$Date: 2023-12-15 10:34:13 +0200 (Fri, 15 Dec 2023) $
#$Revision: 1979 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/41/20004142.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_20004142
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                104.435814
_cell_angle_beta                 121.972579
_cell_angle_gamma                91.627148
_cell_formula_units_Z            2
_cell_length_a                   10.811190
_cell_length_b                   14.032612
_cell_length_c                   10.603738
_cell_volume                     1296.130
_cod_data_source_file            XXVI-2_Elking_FustiMolnar.cif
_cod_data_source_block           XXVI_12
_tcod_database_code              20004142
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 0.97846 0.64798 0.07284
C2 C 1.04245 0.61646 0.20442
C3 C 0.97143 0.53332 0.20904
C4 C 0.83039 0.48401 0.07614
C5 C 0.76284 0.51742 -0.05417
C6 C 0.83766 0.59828 -0.05685
H1 H 1.03766 0.71153 0.07187
H2 H 1.15137 0.65546 0.30745
H3 H 0.65211 0.47919 -0.15402
H4 H 0.78495 0.62289 -0.16012
C7 C 1.05549 0.50909 0.35977
O1 O 1.12938 0.57759 0.48557
N1 N 1.05070 0.40936 0.34637
H5 H 0.97932 0.36085 0.23637
C8 C 1.11789 0.36259 0.46307
C9 C 1.07575 0.25854 0.41767
C10 C 1.22710 0.41767 0.62147
C11 C 1.14727 0.20751 0.53122
C12 C 1.29163 0.36912 0.73202
H6 H 1.25645 0.49839 0.65332
C13 C 1.25579 0.26365 0.69167
H7 H 1.37427 0.41231 0.85381
C14 C 1.32703 0.21227 0.80343
H8 H 1.40845 0.25581 0.92541
C15 C 1.29589 0.10904 0.75934
H9 H 1.35145 0.06904 0.84428
C16 C 1.19047 0.05360 0.60103
C17 C 1.11714 0.10145 0.49015
H10 H 1.03516 0.05807 0.36869
C18 C 0.95962 0.20051 0.25178
C19 C 1.00072 0.16817 0.14213
C20 C 0.81124 0.17545 0.20191
C21 C 1.15036 0.18739 0.18635
C22 C 0.88936 0.11147 -0.01709
C23 C 0.70306 0.11688 0.04486
C24 C 1.18672 0.15505 0.07827
H11 H 1.23724 0.22720 0.30801
C25 C 0.93016 0.08022 -0.12543
C26 C 0.74165 0.08614 -0.06067
H12 H 0.58968 0.09497 0.00922
C27 C 1.07557 0.10261 -0.07943
H13 H 1.30221 0.16889 0.11448
H14 H 0.84397 0.03646 -0.24571
H15 H 0.65698 0.03891 -0.17931
H16 H 1.10697 0.07926 -0.16282
H17 H 0.83039 0.27491 0.39866
C28 C 0.64512 0.16671 0.29442
N2 N 0.76808 0.20989 0.30739
C29 C 0.61780 0.21821 0.41730
C30 C 0.55597 0.30439 0.41652
C31 C 0.63900 0.17005 0.52634
C32 C 0.51741 0.34297 0.52292
C33 C 0.60164 0.20800 0.63337
H18 H 0.68452 0.10174 0.52474
C34 C 0.54075 0.29426 0.63102
H19 H 0.46790 0.40961 0.51994
H20 H 0.61917 0.17073 0.71847
H21 H 0.50931 0.32307 0.71294
O2 O 0.55976 0.08781 0.19483
Cl1 Cl 0.51723 0.36165 0.27507
Cl2 Cl 0.72847 0.38007 0.06588
H22 H 1.16515 -0.02800 0.56661
