#------------------------------------------------------------------------------
#$Date: 2023-12-15 10:34:13 +0200 (Fri, 15 Dec 2023) $
#$Revision: 1979 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/41/20004163.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_20004163
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                76.945272
_cell_angle_beta                 108.463169
_cell_angle_gamma                50.376827
_cell_formula_units_Z            2
_cell_length_a                   17.188756
_cell_length_b                   11.444005
_cell_length_c                   11.562791
_cell_volume                     1347.019
_cod_data_source_file            XXVI-2_Elking_FustiMolnar.cif
_cod_data_source_block           XXVI_33
_tcod_database_code              20004163
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 1.21842 -0.38161 1.10725
C2 C 1.09717 -0.19598 0.99509
C3 C 0.99260 -0.14925 0.90265
C4 C 1.01409 -0.29524 0.92346
C5 C 1.13533 -0.48174 1.03388
C6 C 1.23728 -0.52458 1.12737
H1 H 1.29776 -0.41410 1.17876
H2 H 1.08271 -0.08429 0.97813
H3 H 1.14868 -0.59161 1.04662
H4 H 1.33160 -0.67055 1.21561
C7 C 0.86048 0.05219 0.79183
O1 O 0.77431 0.10634 0.79934
N1 N 0.84925 0.16312 0.69090
H5 H 0.92925 0.09469 0.69633
C8 C 0.74189 0.35767 0.58073
C9 C 0.75172 0.44238 0.48912
C10 C 0.62486 0.46908 0.56080
C11 C 0.64592 0.64078 0.37978
C12 C 0.52253 0.65949 0.45465
H6 H 0.61785 0.40069 0.63058
C13 C 0.52941 0.75154 0.36215
H7 H 0.43302 0.74301 0.43925
C14 C 0.42440 0.94797 0.25201
H8 H 0.33526 1.02840 0.23718
C15 C 0.43423 1.03358 0.16375
H9 H 0.35305 1.18451 0.07846
C16 C 0.54982 0.92525 0.18261
C17 C 0.65270 0.73370 0.28701
H10 H 0.74116 0.65142 0.30021
C18 C 0.86962 0.33701 0.50114
C19 C 0.95978 0.31914 0.59360
C20 C 0.88579 0.27394 0.41095
C21 C 0.95281 0.36905 0.69489
C22 C 1.06201 0.24664 0.58642
C23 C 0.98613 0.20575 0.40261
C24 C 1.04373 0.34471 0.78597
H11 H 0.87575 0.42434 0.70215
C25 C 1.15190 0.22784 0.67859
C26 C 1.07024 0.19508 0.48688
H12 H 0.99439 0.16414 0.32792
C27 C 1.14374 0.27454 0.77750
H13 H 1.03798 0.38057 0.86490
H14 H 1.22840 0.17386 0.67048
H15 H 1.14559 0.14508 0.47757
H16 H 1.21470 0.25627 0.85053
H17 H 0.72214 0.35552 0.32847
C28 C 0.81066 0.19673 0.25944
N2 N 0.79766 0.28721 0.32561
C29 C 0.70319 0.23086 0.17647
C30 C 0.61502 0.27792 0.20149
C31 C 0.69432 0.20553 0.06157
C32 C 0.52206 0.30169 0.11434
C33 C 0.60146 0.23085 -0.02724
H18 H 0.76463 0.16302 0.04457
C34 C 0.51430 0.28012 -0.00101
H19 H 0.45558 0.33808 0.13725
H20 H 0.59844 0.21058 -0.11534
H21 H 0.44047 0.30106 -0.06979
O2 O 0.90317 0.09578 0.25913
Cl1 Cl 0.61652 0.30490 0.34470
Cl2 Cl 0.89016 -0.24737 0.80599
H22 H 0.55753 0.99365 0.11349
