#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/27/4062750.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_4062750
_journal_name_full               Organometallics
_journal_paper_doi               10.1021/om0496131
_journal_year                    2004
_chemical_formula_sum            'C29 H30 F3 N3 O4 Pd S'
_chemical_formula_weight         680.02
_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                81.083(4)
_cell_angle_beta                 74.117(4)
_cell_angle_gamma                78.518(4)
_cell_formula_units_Z            2
_cell_length_a                   10.3850(12)
_cell_length_b                   11.3773(12)
_cell_length_c                   12.8852(14)
_cell_measurement_temperature    133(2)
_cell_volume                     1426.8(3)
_diffrn_ambient_temperature      133(2)
_exptl_crystal_density_diffrn    1.583
_cod_database_code               4062750
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
Pd Pd 0.569524(18) 0.614422(17) 0.227650(14) 0.02119(7) Uani 1 1 d . . .
N1 N 0.72274(19) 0.64067(18) 0.29450(16) 0.0196(4) Uani 1 1 d . . .
O1 O 0.8694(2) 0.90603(19) 0.26887(15) 0.0311(4) Uani 1 1 d . . .
H01 H 0.925(4) 0.952(4) 0.259(4) 0.074(14) Uiso 1 1 d . . .
C1 C 0.4962(2) 0.7847(2) 0.26288(19) 0.0213(5) Uani 1 1 d . . .
H1 H 0.4965 0.8407 0.1949 0.026 Uiso 1 1 calc R . .
C2 C 0.5755(2) 0.8270(2) 0.33249(19) 0.0200(4) Uani 1 1 d . . .
H2 H 0.6049 0.9052 0.2969 0.024 Uiso 1 1 calc R . .
C3 C 0.4660(3) 0.8500(3) 0.4416(2) 0.0272(5) Uani 1 1 d . . .
H3 H 0.5009 0.8529 0.5060 0.033 Uiso 1 1 calc R . .
C4 C 0.3687(3) 0.9594(3) 0.4115(2) 0.0303(6) Uani 1 1 d . . .
H4 H 0.3580 1.0378 0.4327 0.036 Uiso 1 1 calc R . .
C5 C 0.3009(3) 0.9265(3) 0.3502(2) 0.0292(5) Uani 1 1 d . . .
H5 H 0.2341 0.9773 0.3187 0.035 Uiso 1 1 calc R . .
C6 C 0.3492(2) 0.7933(2) 0.3396(2) 0.0258(5) Uani 1 1 d . . .
H6 H 0.2860 0.7495 0.3201 0.031 Uiso 1 1 calc R . .
C7 C 0.3813(3) 0.7508(3) 0.4502(2) 0.0307(6) Uani 1 1 d . . .
H7A H 0.4350 0.6686 0.4534 0.037 Uiso 1 1 calc R . .
H7B H 0.2993 0.7565 0.5115 0.037 Uiso 1 1 calc R . .
C8 C 0.6985(2) 0.7361(2) 0.34349(18) 0.0201(5) Uani 1 1 d . . .
C9 C 0.8529(2) 0.5507(2) 0.2839(2) 0.0242(5) Uani 1 1 d . . .
C10 C 0.8218(3) 0.4463(3) 0.3722(2) 0.0335(6) Uani 1 1 d . . .
H10A H 0.8217 0.4694 0.4424 0.040 Uiso 1 1 calc R . .
H10B H 0.8913 0.3752 0.3550 0.040 Uiso 1 1 calc R . .
H10C H 0.7325 0.4275 0.3758 0.040 Uiso 1 1 calc R . .
C11 C 0.8864(3) 0.5157(3) 0.1680(2) 0.0287(5) Uani 1 1 d . . .
H11A H 0.8073 0.4902 0.1561 0.034 Uiso 1 1 calc R . .
H11B H 0.9634 0.4492 0.1579 0.034 Uiso 1 1 calc R . .
H11C H 0.9100 0.5853 0.1159 0.034 Uiso 1 1 calc R . .
C12 C 0.9787(3) 0.5961(3) 0.2933(2) 0.0317(6) Uani 1 1 d . . .
H12A H 0.9876 0.6729 0.2478 0.038 Uiso 1 1 calc R . .
H12B H 1.0598 0.5366 0.2690 0.038 Uiso 1 1 calc R . .
H12C H 0.9688 0.6077 0.3690 0.038 Uiso 1 1 calc R . .
C21 C 0.7793(2) 0.7668(2) 0.41213(19) 0.0208(5) Uani 1 1 d . . .
C22 C 0.8645(2) 0.8540(2) 0.3719(2) 0.0222(5) Uani 1 1 d . . .
C23 C 0.9417(3) 0.8796(2) 0.4360(2) 0.0254(5) Uani 1 1 d . . .
H23 H 1.0021 0.9361 0.4081 0.030 Uiso 1 1 calc R . .
C24 C 0.9303(3) 0.8225(3) 0.5408(2) 0.0290(6) Uani 1 1 d . . .
H24 H 0.9829 0.8404 0.5844 0.035 Uiso 1 1 calc R . .
C25 C 0.8424(3) 0.7392(3) 0.5824(2) 0.0280(5) Uani 1 1 d . . .
H25 H 0.8335 0.7016 0.6546 0.034 Uiso 1 1 calc R . .
C26 C 0.7678(3) 0.7116(2) 0.5175(2) 0.0257(5) Uani 1 1 d . . .
H26 H 0.7083 0.6543 0.5455 0.031 Uiso 1 1 calc R . .
N31 N 0.5844(2) 0.4130(2) 0.20563(17) 0.0249(4) Uani 1 1 d . . .
C32 C 0.4746(2) 0.3970(2) 0.17550(19) 0.0237(5) Uani 1 1 d . . .
C33 C 0.4442(3) 0.2824(3) 0.1769(2) 0.0307(6) Uani 1 1 d . . .
H33 H 0.3652 0.2739 0.1571 0.037 Uiso 1 1 calc R . .
C34 C 0.5298(3) 0.1818(3) 0.2073(2) 0.0350(6) Uani 1 1 d . . .
H34 H 0.5101 0.1033 0.2091 0.042 Uiso 1 1 calc R . .
C35 C 0.6433(3) 0.1965(3) 0.2348(2) 0.0335(6) Uani 1 1 d . . .
H35 H 0.7044 0.1286 0.2552 0.040 Uiso 1 1 calc R . .
C36 C 0.6674(3) 0.3127(3) 0.2322(2) 0.0309(6) Uani 1 1 d . . .
H36 H 0.7473 0.3220 0.2502 0.037 Uiso 1 1 calc R . .
N41 N 0.4199(2) 0.6144(2) 0.14907(17) 0.0242(4) Uani 1 1 d . . .
C42 C 0.3919(2) 0.5069(2) 0.13506(19) 0.0226(5) Uani 1 1 d . . .
C43 C 0.2941(3) 0.5020(3) 0.0814(2) 0.0276(5) Uani 1 1 d . . .
H43 H 0.2762 0.4261 0.0722 0.033 Uiso 1 1 calc R . .
C44 C 0.2231(3) 0.6066(3) 0.0417(2) 0.0291(6) Uani 1 1 d . . .
H44 H 0.1554 0.6035 0.0058 0.035 Uiso 1 1 calc R . .
C45 C 0.2516(3) 0.7165(3) 0.0545(2) 0.0309(6) Uani 1 1 d . . .
H45 H 0.2042 0.7902 0.0277 0.037 Uiso 1 1 calc R . .
C46 C 0.3512(3) 0.7160(3) 0.1076(2) 0.0301(6) Uani 1 1 d . . .
H46 H 0.3722 0.7913 0.1151 0.036 Uiso 1 1 calc R . .
S S 1.07917(7) 1.16013(6) 0.13083(5) 0.02814(14) Uani 1 1 d . . .
O2 O 0.9672(2) 1.2126(2) 0.0847(2) 0.0495(6) Uani 1 1 d . . .
O3 O 1.1440(2) 1.2448(2) 0.16150(19) 0.0438(5) Uani 1 1 d . . .
O4 O 1.0559(3) 1.0580(3) 0.20992(19) 0.0563(7) Uani 1 1 d . . .
C99 C 1.2053(4) 1.0954(3) 0.0188(3) 0.0565(10) Uani 1 1 d . . .
F1 F 1.2422(3) 1.1796(3) -0.0612(2) 0.0956(10) Uani 1 1 d . . .
F2 F 1.1600(3) 1.0162(2) -0.0214(2) 0.0893(9) Uani 1 1 d . . .
F3 F 1.3178(3) 1.0415(3) 0.0505(3) 0.0999(10) 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
Pd C1 2.008(2) . ?
Pd N41 2.074(2) . ?
Pd N1 2.0934(19) . ?
Pd N31 2.322(2) . ?
N1 C8 1.287(3) . ?
N1 C9 1.511(3) . ?
O1 C22 1.360(3) . ?
C1 C2 1.553(3) . ?
C1 C6 1.569(3) . ?
C2 C8 1.500(3) . ?
C2 C3 1.567(3) . ?
C3 C4 1.512(4) . ?
C3 C7 1.536(4) . ?
C4 C5 1.328(4) . ?
C5 C6 1.513(4) . ?
C6 C7 1.536(4) . ?
C8 C21 1.493(3) . ?
C9 C10 1.530(4) . ?
C9 C11 1.535(4) . ?
C9 C12 1.537(3) . ?
C21 C26 1.389(3) . ?
C21 C22 1.405(3) . ?
C22 C23 1.392(3) . ?
C23 C24 1.389(4) . ?
C24 C25 1.391(4) . ?
C25 C26 1.389(4) . ?
N31 C36 1.346(3) . ?
N31 C32 1.354(3) . ?
C32 C33 1.397(3) . ?
C32 C42 1.479(4) . ?
C33 C34 1.378(4) . ?
C34 C35 1.367(4) . ?
C35 C36 1.387(4) . ?
N41 C46 1.350(3) . ?
N41 C42 1.360(3) . ?
C42 C43 1.390(3) . ?
C43 C44 1.375(4) . ?
C44 C45 1.384(4) . ?
C45 C46 1.386(3) . ?
S O2 1.433(2) . ?
S O4 1.434(2) . ?
S O3 1.435(2) . ?
S C99 1.803(4) . ?
C99 F2 1.322(5) . ?
C99 F1 1.323(4) . ?
C99 F3 1.344(5) . ?
