#------------------------------------------------------------------------------
#$Date: 2023-12-15 10:34:13 +0200 (Fri, 15 Dec 2023) $
#$Revision: 1979 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/41/20004160.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_20004160
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                103.463407
_cell_angle_beta                 101.419262
_cell_angle_gamma                72.182856
_cell_formula_units_Z            2
_cell_length_a                   11.087514
_cell_length_b                   11.472813
_cell_length_c                   11.545619
_cell_volume                     1346.994
_cod_data_source_file            XXVI-2_Elking_FustiMolnar.cif
_cod_data_source_block           XXVI_30
_tcod_database_code              20004160
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 1.21891 0.88797 0.66677
C2 C 1.09744 0.89785 0.60185
C3 C 0.99221 0.91023 0.65799
C4 C 1.01312 0.90931 0.78146
C5 C 1.13451 0.89790 0.84726
C6 C 1.23725 0.88905 0.78985
H1 H 1.29894 0.87930 0.62112
H2 H 1.08314 0.89561 0.50540
H3 H 1.14749 0.89675 0.94287
H4 H 1.33178 0.88228 0.84189
C7 C 0.86031 0.93139 0.58788
O1 O 0.77455 1.02477 0.61986
N1 N 0.84851 0.84179 0.48748
H5 H 0.92758 0.76697 0.47579
C8 C 0.74104 0.83875 0.40006
C9 C 0.75063 0.73734 0.30486
C10 C 0.62437 0.93526 0.40611
C11 C 0.64483 0.73323 0.21204
C12 C 0.52203 0.93075 0.31771
H6 H 0.61790 1.01207 0.48194
C13 C 0.52853 0.83135 0.21818
H7 H 0.43268 1.00420 0.32386
C14 C 0.42355 0.82555 0.12636
H8 H 0.33449 0.89922 0.13522
C15 C 0.43352 0.72760 0.03018
H9 H 0.35255 0.72306 -0.04006
C16 C 0.54903 0.63176 0.02254
C17 C 0.65167 0.63377 0.11167
H10 H 0.74003 0.55913 0.10557
C18 C 0.86829 0.63211 0.29202
C19 C 0.95720 0.63525 0.21965
C20 C 0.88554 0.52551 0.33908
C21 C 0.94903 0.74395 0.17640
C22 C 1.05894 0.52625 0.18969
C23 C 0.98554 0.41719 0.30700
C24 C 1.03799 0.74448 0.10850
H11 H 0.87263 0.82811 0.19890
C25 C 1.14689 0.52888 0.11749
C26 C 1.06821 0.41813 0.23335
H12 H 0.99453 0.33413 0.34080
C27 C 1.13717 0.63612 0.07793
H13 H 1.03131 0.82929 0.07775
H14 H 1.22287 0.44426 0.09499
H15 H 1.14338 0.33386 0.20801
H16 H 1.20633 0.63834 0.02388
H17 H 0.72367 0.60588 0.42171
C28 C 0.81357 0.44847 0.49151
N2 N 0.79898 0.52782 0.41441
C29 C 0.70743 0.47068 0.56464
C30 C 0.61879 0.58312 0.60558
C31 C 0.70032 0.36316 0.59848
C32 C 0.52667 0.58689 0.67393
C33 C 0.60849 0.36527 0.66545
H18 H 0.77114 0.27640 0.57119
C34 C 0.52054 0.47788 0.70297
H19 H 0.45971 0.67586 0.70359
H20 H 0.60670 0.27926 0.68862
H21 H 0.44749 0.48125 0.75536
O2 O 0.90669 0.35666 0.49936
Cl1 Cl 0.61950 0.72648 0.57843
Cl2 Cl 0.88826 0.91612 0.85550
H22 H 0.55677 0.55518 -0.05419
