#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/27/4062752.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_4062752
_journal_name_full               Organometallics
_journal_paper_doi               10.1021/om0496131
_journal_year                    2004
_chemical_formula_sum            'C42 H39 F3 N4 O3 Pd S'
_chemical_formula_weight         843.23
_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                99.618(4)
_cell_angle_beta                 100.527(4)
_cell_angle_gamma                108.472(4)
_cell_formula_units_Z            2
_cell_length_a                   9.7242(6)
_cell_length_b                   11.7090(6)
_cell_length_c                   19.0607(12)
_cell_measurement_temperature    133(2)
_cell_volume                     1964.0(2)
_diffrn_ambient_temperature      133(2)
_exptl_crystal_density_diffrn    1.426
_cod_database_code               4062752
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 0.471551(15) 0.241876(12) 0.289153(7) 0.02109(4) Uani 1 1 d . . .
N1 N -0.14283(19) 0.09143(15) 0.26229(9) 0.0350(4) Uani 1 1 d . . .
N2 N 0.30056(16) 0.08428(13) 0.22388(7) 0.0198(3) Uani 1 1 d . . .
N3 N 0.71969(18) 0.45852(14) 0.40797(8) 0.0277(3) Uani 1 1 d . . .
N4 N 0.61316(17) 0.31390(13) 0.15538(8) 0.0242(3) Uani 1 1 d . . .
C1 C 0.3679(2) 0.19368(16) 0.36978(9) 0.0240(4) Uani 1 1 d . . .
H1 H 0.351(2) 0.2658(19) 0.3930(11) 0.030(5) Uiso 1 1 d . . .
C2 C 0.2222(2) 0.07815(16) 0.33547(9) 0.0245(4) Uani 1 1 d . . .
H2 H 0.1336 0.0998 0.3432 0.029 Uiso 1 1 calc R . .
C3 C 0.2432(3) -0.01698(18) 0.38147(10) 0.0367(5) Uani 1 1 d . . .
H3 H 0.1773 -0.1057 0.3596 0.044 Uiso 1 1 calc R . .
C4 C 0.2364(3) 0.0391(2) 0.45767(11) 0.0429(5) Uani 1 1 d . . .
H4 H 0.1577 0.0091 0.4805 0.051 Uiso 1 1 calc R . .
C5 C 0.3599(3) 0.1371(2) 0.48651(10) 0.0406(5) Uani 1 1 d . . .
H5 H 0.3856 0.1908 0.5339 0.049 Uiso 1 1 calc R . .
C6 C 0.4541(2) 0.14954(19) 0.43095(10) 0.0332(4) Uani 1 1 d . . .
H6 H 0.5636 0.1989 0.4510 0.040 Uiso 1 1 calc R . .
C7 C 0.4122(3) 0.0123(2) 0.39358(11) 0.0397(5) Uani 1 1 d . . .
H7A H 0.4430 0.0002 0.3470 0.048 Uiso 1 1 calc R . .
H7B H 0.4503 -0.0340 0.4265 0.048 Uiso 1 1 calc R . .
C11 C 0.0721(2) -0.09026(15) 0.21764(9) 0.0216(3) Uani 1 1 d . . .
C12 C -0.0771(2) -0.10026(16) 0.21481(9) 0.0235(4) Uani 1 1 d . . .
C13 C -0.1938(2) -0.21359(17) 0.18662(10) 0.0288(4) Uani 1 1 d . . .
H13 H -0.2941 -0.2186 0.1842 0.035 Uiso 1 1 calc R . .
C14 C -0.1644(2) -0.31949(17) 0.16190(10) 0.0309(4) Uani 1 1 d . . .
H14 H -0.2441 -0.3974 0.1428 0.037 Uiso 1 1 calc R . .
C15 C -0.0184(2) -0.31089(17) 0.16527(10) 0.0297(4) Uani 1 1 d . . .
H15 H 0.0020 -0.3835 0.1488 0.036 Uiso 1 1 calc R . .
C16 C 0.0984(2) -0.19813(16) 0.19230(10) 0.0260(4) Uani 1 1 d . . .
H16 H 0.1980 -0.1941 0.1936 0.031 Uiso 1 1 calc R . .
C17 C -0.1122(2) 0.00806(17) 0.24161(10) 0.0262(4) Uani 1 1 d . . .
C20 C 0.20137(19) 0.02745(15) 0.25517(9) 0.0208(3) Uani 1 1 d . . .
C21 C 0.28736(19) 0.04349(15) 0.14616(9) 0.0202(3) Uani 1 1 d . . .
C22 C 0.19647(19) 0.08112(15) 0.09680(9) 0.0215(3) Uani 1 1 d . . .
C23 C 0.1885(2) 0.04582(17) 0.02212(9) 0.0265(4) Uani 1 1 d . . .
H23 H 0.1256 0.0688 -0.0127 0.032 Uiso 1 1 calc R . .
C24 C 0.2717(2) -0.02250(17) -0.00191(10) 0.0298(4) Uani 1 1 d . . .
H24 H 0.2647 -0.0469 -0.0529 0.036 Uiso 1 1 calc R . .
C25 C 0.3639(2) -0.05460(17) 0.04811(11) 0.0292(4) Uani 1 1 d . . .
H25 H 0.4211 -0.1007 0.0311 0.035 Uiso 1 1 calc R . .
C26 C 0.3760(2) -0.02133(16) 0.12352(10) 0.0244(4) Uani 1 1 d . . .
C27 C 0.1140(2) 0.16191(17) 0.12282(10) 0.0276(4) Uani 1 1 d . . .
H27A H 0.0725 0.1916 0.0818 0.033 Uiso 1 1 calc R . .
H27B H 0.1833 0.2330 0.1622 0.033 Uiso 1 1 calc R . .
H27C H 0.0324 0.1139 0.1415 0.033 Uiso 1 1 calc R . .
C28 C 0.4823(2) -0.0538(2) 0.17713(12) 0.0348(4) Uani 1 1 d . . .
H28A H 0.4254 -0.1200 0.1973 0.042 Uiso 1 1 calc R . .
H28B H 0.5418 0.0196 0.2172 0.042 Uiso 1 1 calc R . .
H28C H 0.5491 -0.0822 0.1520 0.042 Uiso 1 1 calc R . .
C30 C 0.6258(2) 0.37931(17) 0.36389(9) 0.0258(4) Uani 1 1 d . . .
C31 C 0.8382(2) 0.55584(16) 0.45938(10) 0.0271(4) Uani 1 1 d . . .
C32 C 0.9535(2) 0.62827(18) 0.43381(10) 0.0335(4) Uani 1 1 d . . .
C33 C 1.0700(3) 0.72315(19) 0.48576(12) 0.0394(5) Uani 1 1 d . . .
H33 H 1.1503 0.7744 0.4703 0.047 Uiso 1 1 calc R . .
C34 C 1.0717(3) 0.74480(19) 0.55952(12) 0.0400(5) Uani 1 1 d . . .
H34 H 1.1526 0.8104 0.5942 0.048 Uiso 1 1 calc R . .
C35 C 0.9557(2) 0.67091(18) 0.58290(10) 0.0352(5) Uani 1 1 d . . .
H35 H 0.9582 0.6867 0.6337 0.042 Uiso 1 1 calc R . .
C36 C 0.8357(2) 0.57436(17) 0.53392(10) 0.0304(4) Uani 1 1 d . . .
C37 C 0.7098(3) 0.4924(2) 0.55810(12) 0.0410(5) Uani 1 1 d . . .
H37A H 0.7209 0.5247 0.6105 0.049 Uiso 1 1 calc R . .
H37B H 0.7119 0.4081 0.5500 0.049 Uiso 1 1 calc R . .
H37C H 0.6141 0.4906 0.5296 0.049 Uiso 1 1 calc R . .
C38 C 0.9497(3) 0.6026(2) 0.35303(12) 0.0505(6) Uani 1 1 d . . .
H38A H 1.0393 0.6617 0.3453 0.061 Uiso 1 1 calc R . .
H38B H 0.8601 0.6114 0.3250 0.061 Uiso 1 1 calc R . .
H38C H 0.9471 0.5179 0.3364 0.061 Uiso 1 1 calc R . .
C40 C 0.5633(2) 0.28930(16) 0.20385(10) 0.0246(4) Uani 1 1 d . . .
C41 C 0.6799(2) 0.34029(15) 0.09815(10) 0.0272(4) Uani 1 1 d . . .
C42 C 0.5926(3) 0.35164(16) 0.03432(10) 0.0318(4) Uani 1 1 d . . .
C43 C 0.6629(3) 0.37209(18) -0.02230(11) 0.0407(5) Uani 1 1 d . . .
H43 H 0.6087 0.3803 -0.0668 0.049 Uiso 1 1 calc R . .
C44 C 0.8094(3) 0.38063(18) -0.01489(12) 0.0442(6) Uani 1 1 d . . .
H44 H 0.8535 0.3922 -0.0550 0.053 Uiso 1 1 calc R . .
C45 C 0.8939(3) 0.37278(18) 0.04960(12) 0.0397(5) Uani 1 1 d . . .
H45 H 0.9956 0.3811 0.0538 0.048 Uiso 1 1 calc R . .
C46 C 0.8304(2) 0.35263(16) 0.10876(11) 0.0298(4) Uani 1 1 d . . .
C47 C 0.4349(3) 0.34302(19) 0.02770(12) 0.0404(5) Uani 1 1 d . . .
H47A H 0.3745 0.2601 0.0307 0.048 Uiso 1 1 calc R . .
H47B H 0.3954 0.3578 -0.0197 0.048 Uiso 1 1 calc R . .
H47C H 0.4309 0.4055 0.0677 0.048 Uiso 1 1 calc R . .
C48 C 0.9185(2) 0.34737(19) 0.18010(12) 0.0369(5) Uani 1 1 d . . .
H48A H 0.8789 0.2637 0.1879 0.044 Uiso 1 1 calc R . .
H48B H 0.9106 0.4074 0.2202 0.044 Uiso 1 1 calc R . .
H48C H 1.0238 0.3676 0.1791 0.044 Uiso 1 1 calc R . .
S S 0.38197(6) 0.55859(5) 0.22305(3) 0.02991(11) Uani 1 1 d . . .
O1 O 0.31889(18) 0.45070(13) 0.24966(8) 0.0424(4) Uani 1 1 d . . .
O2 O 0.50082(17) 0.55791(14) 0.18798(8) 0.0433(4) Uani 1 1 d . . .
O3 O 0.27571(18) 0.60551(15) 0.18715(8) 0.0440(4) Uani 1 1 d . . .
C99 C 0.4802(3) 0.67909(19) 0.30754(11) 0.0351(5) Uani 1 1 d . . .
F1 F 0.55961(17) 0.78548(11) 0.29471(7) 0.0504(3) Uani 1 1 d . . .
F2 F 0.38408(17) 0.70318(12) 0.34458(7) 0.0526(4) Uani 1 1 d . . .
F3 F 0.57439(17) 0.64507(13) 0.35212(7) 0.0555(4) 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 C30 1.9474(18) . ?
Pd C1 2.0471(18) . ?
Pd N2 2.0616(14) . ?
Pd C40 2.0654(19) . ?
N1 C17 1.138(2) . ?
N2 C20 1.290(2) . ?
N2 C21 1.447(2) . ?
N3 C30 1.150(2) . ?
N3 C31 1.403(2) . ?
N4 C40 1.156(2) . ?
N4 C41 1.397(2) . ?
C1 C2 1.555(2) . ?
C1 C6 1.565(3) . ?
C2 C20 1.498(2) . ?
C2 C3 1.567(3) . ?
C3 C4 1.513(3) . ?
C3 C7 1.533(3) . ?
C4 C5 1.318(3) . ?
C5 C6 1.518(3) . ?
C6 C7 1.533(3) . ?
C11 C16 1.393(2) . ?
C11 C12 1.408(2) . ?
C11 C20 1.495(2) . ?
C12 C13 1.387(2) . ?
C12 C17 1.452(2) . ?
C13 C14 1.385(3) . ?
C14 C15 1.380(3) . ?
C15 C16 1.381(3) . ?
C21 C22 1.394(2) . ?
C21 C26 1.395(2) . ?
C22 C23 1.395(2) . ?
C22 C27 1.501(2) . ?
C23 C24 1.388(3) . ?
C24 C25 1.369(3) . ?
C25 C26 1.398(3) . ?
C26 C28 1.500(3) . ?
C31 C32 1.396(3) . ?
C31 C36 1.407(2) . ?
C32 C33 1.386(3) . ?
C32 C38 1.510(3) . ?
C33 C34 1.382(3) . ?
C34 C35 1.384(3) . ?
C35 C36 1.387(3) . ?
C36 C37 1.498(3) . ?
C41 C46 1.397(3) . ?
C41 C42 1.402(3) . ?
C42 C43 1.393(3) . ?
C42 C47 1.485(3) . ?
C43 C44 1.375(3) . ?
C44 C45 1.382(3) . ?
C45 C46 1.399(3) . ?
C46 C48 1.491(3) . ?
S O3 1.4370(15) . ?
S O1 1.4374(15) . ?
S O2 1.4384(15) . ?
S C99 1.822(2) . ?
C99 F1 1.330(2) . ?
C99 F3 1.334(2) . ?
C99 F2 1.339(2) . ?
