#------------------------------------------------------------------------------
#$Date: 2017-10-13 14:42:48 +0300 (Fri, 13 Oct 2017) $
#$Revision: 201982 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/02/11/4021148.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4021148
loop_
_publ_author_name
'Yoshihiko Yamamoto'
'Shoji Kuwabara'
'Yoji Ando'
'Hitomi Nagata'
'Hisao Nishiyama'
'Kenji Itoh'
_publ_section_title
;
 Palladium(0)-Catalyzed Cyclization of Electron-Deficient
 Enynes and Enediynes
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              6697
_journal_page_last               6705
_journal_paper_doi               10.1021/jo049072p
_journal_volume                  69
_journal_year                    2004
_chemical_formula_sum            'C30 H34 N2 O8 S2'
_chemical_formula_weight         614.71
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                108.6880(10)
_cell_angle_beta                 101.8640(10)
_cell_angle_gamma                110.0310(10)
_cell_formula_units_Z            2
_cell_length_a                   11.2372(5)
_cell_length_b                   11.9537(6)
_cell_length_c                   13.4405(7)
_cell_measurement_temperature    173(2)
_cell_volume                     1502.52(13)
_diffrn_ambient_temperature      173(2)
_exptl_crystal_density_diffrn    1.359
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               4021148
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.40742(13) 0.67813(13) 0.09858(11) 0.0258(3) Uani 1 1 d . . .
C2 C 0.42007(13) 0.74544(13) 0.03556(11) 0.0257(3) Uani 1 1 d . . .
C3 C 0.31569(16) 0.77362(17) -0.02688(13) 0.0338(3) Uani 1 1 d . . .
H3A H 0.2349 0.6931 -0.0775 0.041 Uiso 1 1 calc R . .
H3B H 0.2909 0.8318 0.0245 0.041 Uiso 1 1 calc R . .
C4 C 0.49861(15) 0.80500(16) -0.09921(13) 0.0335(3) Uani 1 1 d . . .
H4A H 0.5697 0.8742 -0.1049 0.040 Uiso 1 1 calc R . .
H4B H 0.4683 0.7228 -0.1641 0.040 Uiso 1 1 calc R . .
C5 C 0.54712(13) 0.79293(13) 0.00970(12) 0.0268(3) Uani 1 1 d . . .
H5 H 0.6120 0.8800 0.0691 0.032 Uiso 1 1 calc R . .
C6 C 0.60926(14) 0.69747(14) 0.00238(12) 0.0281(3) Uani 1 1 d . . .
H6A H 0.5540 0.6171 -0.0658 0.034 Uiso 1 1 calc R . .
H6B H 0.6989 0.7359 -0.0008 0.034 Uiso 1 1 calc R . .
C7 C 0.61914(13) 0.66589(13) 0.10324(11) 0.0260(3) Uani 1 1 d . . .
C8 C 0.52369(13) 0.65833(12) 0.15033(11) 0.0241(2) Uani 1 1 d . . .
C9 C 0.53382(14) 0.64496(13) 0.25987(11) 0.0263(3) Uani 1 1 d . . .
H9A H 0.4657 0.5600 0.2463 0.032 Uiso 1 1 calc R . .
H9B H 0.6224 0.6522 0.2946 0.032 Uiso 1 1 calc R . .
C10 C 0.61415(15) 0.88688(14) 0.36559(13) 0.0320(3) Uani 1 1 d . . .
H10A H 0.5990 0.9487 0.4226 0.038 Uiso 1 1 calc R . .
H10B H 0.6020 0.9062 0.3004 0.038 Uiso 1 1 calc R . .
C11 C 0.75638(16) 0.90589(15) 0.40932(14) 0.0371(3) Uani 1 1 d . . .
H11 H 0.7833 0.8933 0.4735 0.045 Uiso 1 1 calc R . .
C12 C 0.84541(17) 0.93954(16) 0.36154(16) 0.0434(4) Uani 1 1 d . . .
H12A H 0.8209 0.9527 0.2973 0.052 Uiso 1 1 calc R . .
H12B H 0.9329 0.9502 0.3920 0.052 Uiso 1 1 calc R . .
C13 C 0.27304(14) 0.61771(16) 0.10703(12) 0.0321(3) Uani 1 1 d . . .
C14 C 0.12178(18) 0.4361(2) 0.1218(2) 0.0554(5) Uani 1 1 d . . .
H14A H 0.1163 0.4908 0.1892 0.083 Uiso 1 1 calc R . .
H14B H 0.1140 0.3547 0.1245 0.083 Uiso 1 1 calc R . .
H14C H 0.0496 0.4185 0.0579 0.083 Uiso 1 1 calc R . .
C15 C 0.73623(14) 0.64230(14) 0.14838(12) 0.0298(3) Uani 1 1 d . . .
C16 C 0.96904(18) 0.7079(3) 0.1893(2) 0.0596(6) Uani 1 1 d . . .
H16A H 0.9925 0.7369 0.2690 0.089 Uiso 1 1 calc R . .
H16B H 1.0430 0.7597 0.1736 0.089 Uiso 1 1 calc R . .
H16C H 0.9507 0.6170 0.1551 0.089 Uiso 1 1 calc R . .
C17 C 0.20085(15) 0.67258(14) -0.29856(12) 0.0299(3) Uani 1 1 d . . .
C18 C 0.26237(17) 0.61912(17) -0.36729(13) 0.0379(3) Uani 1 1 d . . .
H18 H 0.3461 0.6716 -0.3664 0.045 Uiso 1 1 calc R . .
C19 C 0.1964(2) 0.48616(18) -0.43709(15) 0.0465(4) Uani 1 1 d . . .
H19 H 0.2366 0.4493 -0.4837 0.056 Uiso 1 1 calc R . .
C20 C 0.0719(2) 0.40632(16) -0.43944(15) 0.0464(4) Uani 1 1 d . . .
C21 C 0.01033(18) 0.46256(17) -0.37334(15) 0.0441(4) Uani 1 1 d . . .
H21 H -0.0750 0.4106 -0.3766 0.053 Uiso 1 1 calc R . .
C22 C 0.07453(16) 0.59571(16) -0.30221(14) 0.0361(3) Uani 1 1 d . . .
H22 H 0.0330 0.6329 -0.2574 0.043 Uiso 1 1 calc R . .
C23 C 0.0041(3) 0.26066(19) -0.51228(19) 0.0698(7) Uani 1 1 d . . .
H23A H 0.0228 0.2441 -0.5808 0.105 Uiso 1 1 calc R . .
H23B H -0.0919 0.2277 -0.5294 0.105 Uiso 1 1 calc R . .
H23C H 0.0382 0.2172 -0.4732 0.105 Uiso 1 1 calc R . .
C24 C 0.55839(15) 0.78422(15) 0.55080(12) 0.0318(3) Uani 1 1 d . . .
C25 C 0.60815(17) 0.91193(16) 0.63105(13) 0.0372(3) Uani 1 1 d . . .
H25 H 0.5730 0.9679 0.6177 0.045 Uiso 1 1 calc R . .
C26 C 0.71083(19) 0.95543(19) 0.73139(15) 0.0460(4) Uani 1 1 d . . .
H26 H 0.7448 1.0413 0.7852 0.055 Uiso 1 1 calc R . .
C27 C 0.7637(2) 0.8730(2) 0.75292(16) 0.0528(5) Uani 1 1 d . . .
C28 C 0.7108(2) 0.7452(2) 0.67234(18) 0.0564(5) Uani 1 1 d . . .
H28 H 0.7444 0.6886 0.6864 0.068 Uiso 1 1 calc R . .
C29 C 0.6089(2) 0.69975(18) 0.57123(15) 0.0438(4) Uani 1 1 d . . .
H29 H 0.5746 0.6137 0.5177 0.053 Uiso 1 1 calc R . .
C30 C 0.8767(3) 0.9233(3) 0.8630(2) 0.0853(9) Uani 1 1 d . . .
H30A H 0.8640 0.8543 0.8876 0.128 Uiso 1 1 calc R . .
H30B H 0.8753 0.9966 0.9186 0.128 Uiso 1 1 calc R . .
H30C H 0.9623 0.9507 0.8525 0.128 Uiso 1 1 calc R . .
N1 N 0.38500(12) 0.83783(12) -0.08953(10) 0.0306(3) Uani 1 1 d . . .
N2 N 0.51212(12) 0.75148(11) 0.33376(10) 0.0282(2) Uani 1 1 d . . .
O1 O 0.19090(12) 0.66061(15) 0.10207(13) 0.0508(3) Uani 1 1 d . . .
O2 O 0.24994(11) 0.50261(12) 0.11260(10) 0.0384(3) Uani 1 1 d . . .
O3 O 0.37967(13) 0.91029(11) -0.24092(11) 0.0432(3) Uani 1 1 d . . .
O4 O 0.19421(13) 0.87950(12) -0.16414(10) 0.0418(3) Uani 1 1 d . . .
O5 O 0.73035(12) 0.56000(12) 0.18322(11) 0.0403(3) Uani 1 1 d . . .
O6 O 0.85010(10) 0.72291(12) 0.14432(11) 0.0393(3) Uani 1 1 d . . .
O7 O 0.35315(12) 0.59099(12) 0.37843(10) 0.0450(3) Uani 1 1 d . . .
O8 O 0.36993(13) 0.81592(14) 0.43570(10) 0.0462(3) Uani 1 1 d . . .
S1 S 0.28953(4) 0.83726(3) -0.19918(3) 0.03153(11) Uani 1 1 d . . .
S2 S 0.43366(4) 0.72981(4) 0.42019(3) 0.03252(11) Uani 1 1 d . . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.3389(19) . ?
C1 C8 1.4801(17) . ?
C1 C13 1.4801(19) . ?
C2 C3 1.4969(19) . ?
C2 C5 1.5022(18) . ?
C3 N1 1.4763(19) . ?
C4 N1 1.4764(18) . ?
C4 C5 1.524(2) . ?
C5 C6 1.5171(18) . ?
C6 C7 1.5124(19) . ?
C7 C8 1.3448(18) . ?
C7 C15 1.4881(18) . ?
C8 C9 1.5168(18) . ?
C9 N2 1.4728(17) . ?
C10 N2 1.4834(18) . ?
C10 C11 1.494(2) . ?
C11 C12 1.315(2) . ?
C13 O1 1.2002(18) . ?
C13 O2 1.3399(19) . ?
C14 O2 1.4398(19) . ?
C15 O5 1.2062(19) . ?
C15 O6 1.3366(17) . ?
C16 O6 1.444(2) . ?
C17 C22 1.382(2) . ?
C17 C18 1.388(2) . ?
C17 S1 1.7539(15) . ?
C18 C19 1.381(2) . ?
C19 C20 1.385(3) . ?
C20 C21 1.381(3) . ?
C20 C23 1.504(2) . ?
C21 C22 1.387(2) . ?
C24 C25 1.385(2) . ?
C24 C29 1.387(2) . ?
C24 S2 1.7611(15) . ?
C25 C26 1.386(2) . ?
C26 C27 1.386(3) . ?
C27 C28 1.384(3) . ?
C27 C30 1.515(3) . ?
C28 C29 1.384(3) . ?
N1 S1 1.6313(12) . ?
N2 S2 1.6284(12) . ?
O3 S1 1.4299(12) . ?
O4 S1 1.4317(12) . ?
O7 S2 1.4329(13) . ?
O8 S2 1.4299(12) . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 9425559
