#------------------------------------------------------------------------------
#$Date: 2023-12-15 10:34:13 +0200 (Fri, 15 Dec 2023) $
#$Revision: 1979 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/41/20004165.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_20004165
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                59.327430
_cell_angle_beta                 117.279300
_cell_angle_gamma                83.088581
_cell_formula_units_Z            2
_cell_length_a                   11.511679
_cell_length_b                   11.270871
_cell_length_c                   15.213375
_cell_volume                     1337.225
_cod_data_source_file            XXVI-2_Elking_FustiMolnar.cif
_cod_data_source_block           XXVI_35
_tcod_database_code              20004165
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 1.64767 0.04449 0.90528
C2 C 1.50235 0.15962 0.80653
C3 C 1.42215 0.23998 0.82290
C4 C 1.49709 0.20182 0.94427
C5 C 1.64390 0.08799 1.04364
C6 C 1.71921 0.00868 1.02479
H1 H 1.70489 -0.01394 0.88748
H2 H 1.44697 0.19246 0.71170
H3 H 1.69851 0.06286 1.13566
H4 H 1.83404 -0.07982 1.10313
C7 C 1.27046 0.36920 0.70240
O1 O 1.24464 0.43038 0.59692
N1 N 1.16634 0.41294 0.71484
H5 H 1.19487 0.34693 0.80527
C8 C 1.03083 0.55012 0.61957
C9 C 0.92644 0.56255 0.64140
C10 C 1.00480 0.67894 0.50726
C11 C 0.79476 0.70620 0.55128
C12 C 0.87831 0.81668 0.42013
H6 H 1.08724 0.66753 0.49221
C13 C 0.76974 0.83536 0.43827
H7 H 0.86282 0.91501 0.33635
C14 C 0.63814 0.97661 0.34876
H8 H 0.61790 1.07287 0.26099
C15 C 0.53525 0.99259 0.36988
H9 H 0.43401 1.10148 0.29966
C16 C 0.56048 0.86651 0.48205
C17 C 0.68676 0.72680 0.57026
H10 H 0.70378 0.62969 0.65542
C18 C 0.95284 0.43314 0.76109
C19 C 1.03588 0.41852 0.87341
C20 C 0.89096 0.33288 0.76361
C21 C 1.09445 0.52243 0.87390
C22 C 1.05930 0.29826 0.98909
C23 C 0.91156 0.21679 0.87813
C24 C 1.17400 0.50585 0.98355
H11 H 1.07456 0.61691 0.78584
C25 C 1.14338 0.28294 1.10068
C26 C 0.99426 0.20007 0.98725
H12 H 0.86122 0.14160 0.87779
C27 C 1.20002 0.38449 1.09828
H13 H 1.21560 0.58865 0.98117
H14 H 1.16094 0.18981 1.18808
H15 H 1.01147 0.10891 1.07510
H16 H 1.26328 0.37288 1.18413
H17 H 0.79634 0.43869 0.57210
C28 C 0.74534 0.25972 0.63523
N2 N 0.80764 0.35077 0.65122
C29 C 0.66813 0.31099 0.50207
C30 C 0.72024 0.21677 0.48094
C31 C 0.54089 0.45393 0.39623
C32 C 0.65359 0.26863 0.35670
C33 C 0.46798 0.50260 0.27246
H18 H 0.49974 0.52891 0.41107
C34 C 0.52699 0.41136 0.25271
H19 H 0.70022 0.19591 0.34278
H20 H 0.36784 0.61321 0.19178
H21 H 0.47502 0.45067 0.15592
O2 O 0.74926 0.14659 0.71820
Cl1 Cl 0.87168 0.03248 0.60925
Cl2 Cl 1.41687 0.29846 0.97760
H22 H 0.47880 0.87978 0.49826
