#------------------------------------------------------------------------------
#$Date: 2023-12-15 10:34:13 +0200 (Fri, 15 Dec 2023) $
#$Revision: 1979 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/41/20004151.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_20004151
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                90.752232
_cell_angle_beta                 118.089731
_cell_angle_gamma                61.566880
_cell_formula_units_Z            2
_cell_length_a                   11.083918
_cell_length_b                   15.252992
_cell_length_c                   10.342403
_cell_volume                     1305.322
_cod_data_source_file            XXVI-2_Elking_FustiMolnar.cif
_cod_data_source_block           XXVI_21
_tcod_database_code              20004151
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 0.17419 -0.15114 0.63593
C2 C 0.21977 -0.11868 0.55191
C3 C 0.24816 -0.03774 0.57372
C4 C 0.23018 0.00932 0.68621
C5 C 0.19005 -0.02510 0.77538
C6 C 0.16037 -0.10450 0.74904
H1 H 0.15124 -0.21333 0.61444
H2 H 0.23383 -0.15518 0.46486
H3 H 0.17999 0.01197 0.86342
H4 H 0.12616 -0.13039 0.81640
C7 C 0.29925 -0.01557 0.47344
O1 O 0.38168 -0.08753 0.43785
N1 N 0.24226 0.08580 0.41859
H5 H 0.18147 0.13805 0.46104
C8 C 0.26555 0.12881 0.31976
C9 C 0.20934 0.23446 0.29712
C10 C 0.33903 0.06976 0.24202
C11 C 0.23207 0.28218 0.20009
C12 C 0.35934 0.11600 0.14723
H6 H 0.38031 -0.01188 0.26098
C13 C 0.31035 0.22160 0.12519
H7 H 0.41606 0.07047 0.08801
C14 C 0.33666 0.26835 0.03199
H8 H 0.39728 0.22197 -0.02394
C15 C 0.28788 0.37140 0.01260
H9 H 0.31062 0.40582 -0.05831
C16 C 0.20922 0.43172 0.08476
C17 C 0.18092 0.38841 0.17530
H10 H 0.11881 0.43557 0.22946
C18 C 0.12576 0.29574 0.37445
C19 C -0.04294 0.33715 0.30639
C20 C 0.21170 0.30911 0.51613
C21 C -0.13639 0.32501 0.16379
C22 C -0.12217 0.39161 0.38397
C23 C 0.13216 0.36287 0.59229
C24 C -0.29783 0.36235 0.10314
H11 H -0.07798 0.28397 0.10341
C25 C -0.28914 0.43161 0.31672
C26 C -0.02974 0.40248 0.52711
H12 H 0.20101 0.37228 0.70187
C27 C -0.37497 0.41617 0.18018
H13 H -0.36672 0.34904 -0.00353
H14 H -0.34815 0.47368 0.37634
H15 H -0.09042 0.44491 0.58532
H16 H -0.50208 0.44465 0.13161
H17 H 0.42195 0.23608 0.51273
C28 C 0.48517 0.26815 0.71707
N2 N 0.37582 0.27041 0.57764
C29 C 0.64263 0.24520 0.74001
C30 C 0.65688 0.30065 0.64660
C31 C 0.78373 0.17221 0.87510
C32 C 0.80577 0.28782 0.69117
C33 C 0.93320 0.15629 0.91793
H18 H 0.77184 0.12918 0.94676
C34 C 0.94348 0.21621 0.82723
H19 H 0.81307 0.33291 0.61767
H20 H 1.04140 0.09892 1.02326
H21 H 1.05901 0.20669 0.86127
O2 O 0.46288 0.28497 0.82337
Cl1 Cl 0.49137 0.38676 0.47110
Cl2 Cl 0.25744 0.11278 0.72247
H22 H 0.16915 0.51354 0.06713
