#------------------------------------------------------------------------------
#$Date: 2023-12-15 10:34:13 +0200 (Fri, 15 Dec 2023) $
#$Revision: 1979 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/41/20004158.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_20004158
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                50.923506
_cell_angle_beta                 92.796974
_cell_angle_gamma                122.914791
_cell_formula_units_Z            2
_cell_length_a                   11.005668
_cell_length_b                   11.700180
_cell_length_c                   17.759478
_cell_volume                     1330.360
_cod_data_source_file            XXVI-2_Elking_FustiMolnar.cif
_cod_data_source_block           XXVI_28
_tcod_database_code              20004158
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 0.31600 0.19818 0.62053
C2 C 0.26224 0.28684 0.61275
C3 C 0.25188 0.40800 0.51928
C4 C 0.29450 0.43303 0.43382
C5 C 0.34412 0.34004 0.44197
C6 C 0.35651 0.22433 0.53475
H1 H 0.32446 0.10753 0.69382
H2 H 0.22775 0.26562 0.67952
H3 H 0.37357 0.35956 0.37519
H4 H 0.39800 0.15477 0.53980
C7 C 0.19307 0.49349 0.52459
O1 O 0.08952 0.39682 0.61119
N1 N 0.26825 0.68409 0.43072
H5 H 0.34393 0.74275 0.36323
C8 C 0.24047 0.80293 0.40969
C9 C 0.31173 0.97862 0.30117
C10 C 0.14726 0.75246 0.49391
C11 C 0.28497 1.10353 0.27446
C12 C 0.12136 0.87272 0.46845
H6 H 0.09496 0.61675 0.57762
C13 C 0.18538 1.04787 0.35958
H7 H 0.04857 0.83184 0.53368
C14 C 0.15616 1.17049 0.33225
H8 H 0.07954 1.12639 0.39749
C15 C 0.22452 1.34354 0.22567
H9 H 0.20344 1.43826 0.20597
C16 C 0.32450 1.40012 0.14173
C17 C 0.35403 1.28323 0.16549
H10 H 0.43168 1.32807 0.10042
C18 C 0.41687 1.03572 0.21409
C19 C 0.58265 1.12851 0.19165
C20 C 0.35445 0.99644 0.15561
C21 C 0.65327 1.17326 0.24797
C22 C 0.68205 1.17649 0.11053
C23 C 0.45697 1.05529 0.07104
C24 C 0.81215 1.25559 0.22716
H11 H 0.57975 1.14014 0.30880
C25 C 0.84372 1.25877 0.09210
C26 C 0.61569 1.14139 0.05005
H12 H 0.40772 1.03023 0.02385
C27 C 0.90752 1.29659 0.14966
H13 H 0.86462 1.28789 0.27152
H14 H 0.91770 1.29373 0.03053
H15 H 0.69414 1.18612 -0.01474
H16 H 1.03159 1.35812 0.13525
H17 H 0.13332 0.89800 0.22698
C28 C 0.09690 0.81124 0.15294
N2 N 0.19248 0.90750 0.17819
C29 C -0.05853 0.77221 0.16382
C30 C -0.07438 0.90889 0.12580
C31 C -0.19565 0.58931 0.20781
C32 C -0.22153 0.86470 0.12971
C33 C -0.34369 0.54180 0.21530
H18 H -0.18160 0.48602 0.23444
C34 C -0.35574 0.68147 0.17467
H19 H -0.22899 0.97547 0.09647
H20 H -0.44848 0.39861 0.24998
H21 H -0.46992 0.64852 0.17748
O2 O 0.13183 0.75729 0.12328
Cl1 Cl 0.08642 1.14081 0.06930
Cl2 Cl 0.28490 0.57734 0.31339
H22 H 0.37921 1.53824 0.05782
