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We report the synthesis and characterization of a novel 4-(di­methyl­amino)­pyridinium-substituted η3-cyclo­hepta­trienide–Pd complex which is free of halide ligands. Diaceto­nitrile­{η3-[4-(di­methyl­amino)­pyridinium-1-yl]cyclo­hepta­trien­ido}palladium(II) bis­(tetra­fluoro­borate), [Pd(C2H3N)2(C14H16N2)](BF4)2, was pre­pared by the exchange of two bromide ligands for noncoordinating anions, which results in the empty coordination sites being occupied by aceto­nitrile ligands. As described previously, exchange of only one bromide leads to a dimeric complex, di-μ-bromido-bis­({η3-[4-(di­methyl­amino)­pyridinium-1-yl]cyclo­hepta­trienido}palladium(II)) bis­(tetra­fluoro­borate) aceto­nitrile disolvate, [Pd2Br2(C14H16N2)2](BF4)2·2CH3CN, with bridging bromide ligands, and the crystal structure of this compound is also reported here. The structures of the cyclo­hepta­trienide ligands of both complexes are analogous to the di­bromide derivative, showing the allyl bond in the β-position with respect to the pyridinium substituent. This indicates that, unlike a previous inter­pretation, the main reason for the formation of the β-isomer cannot be inter­nal hydrogen bonding between the cationic substituents and bromide ligands.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S2053229617012244/eg3226sup1.cif
Contains datablocks global, compound_2, compound_3

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S2053229617012244/eg3226compound_2sup2.hkl
Contains datablock compound_2

cdx

Chemdraw file https://doi.org/10.1107/S2053229617012244/eg3226compound_2sup4.cdx
Supplementary material

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S2053229617012244/eg3226compound_3sup3.hkl
Contains datablock compound_3

cdx

Chemdraw file https://doi.org/10.1107/S2053229617012244/eg3226compound_3sup5.cdx
Supplementary material

CCDC references: 1567567; 1567566

Computing details top

For both structures, data collection: APEX2 (Bruker, 2013); cell refinement: SAINT (Bruker, 2012); data reduction: SAINT (Bruker, 2012); program(s) used to solve structure: SHELXS97 (Sheldrick, 2008); program(s) used to refine structure: SHELXL2014 (Sheldrick, 2015) and shelXle (Hübschle et al., 2011); molecular graphics: PLATON (Spek, 2009) and Mercury (Macrae et al., 2006); software used to prepare material for publication: PLATON (Spek, 2009), enCIFer (Allen et al., 2004) and publCIF (Westrip, 2010).

Di-µ-bromido-bis({η3-[4-(dimethylamino)pyridinium-1-yl]cycloheptatrienido}palladium(II)) bis(tetrafluoroborate) acetonitrile disolvate (compound_2) top
Crystal data top
[Pd2Br2(C14H16N2)2](BF4)2·2C2H3NZ = 1
Mr = 1052.90F(000) = 516
Triclinic, P1Dx = 1.890 Mg m3
Hall symbol: -P 1Mo Kα radiation, λ = 0.71073 Å
a = 7.8161 (2) ÅCell parameters from 9926 reflections
b = 11.3126 (3) Åθ = 2.7–28.4°
c = 12.2248 (3) ŵ = 3.21 mm1
α = 116.3393 (12)°T = 123 K
β = 99.6342 (14)°Fragment, intense red
γ = 98.3722 (13)°0.23 × 0.15 × 0.14 mm
V = 925.00 (4) Å3
Data collection top
Bruker APEXII CCD
diffractometer
4416 independent reflections
Radiation source: rotating anode FR5914080 reflections with I > 2σ(I)
MONTEL optic monochromatorRint = 0.038
Detector resolution: 16 pixels mm-1θmax = 27.9°, θmin = 1.9°
phi– and ω–rotation scansh = 1010
Absorption correction: multi-scan
(SADABS; Bruker, 2012)
k = 1414
Tmin = 0.615, Tmax = 0.746l = 1616
28005 measured reflections
Refinement top
Refinement on F2186 restraints
Least-squares matrix: fullHydrogen site location: inferred from neighbouring sites
R[F2 > 2σ(F2)] = 0.024H-atom parameters constrained
wR(F2) = 0.062 W = 1/[Σ2(FO2) + (0.0292P)2 + 1.1587P] WHERE P = (FO2 + 2FC2)/3
S = 1.05(Δ/σ)max = 0.008
4416 reflectionsΔρmax = 0.85 e Å3
284 parametersΔρmin = 0.81 e Å3
Special details top

Experimental. Diffractometer operator C. Jandl, scanspeed 2 s per frame, dx 35 mm, 3116 frames measured in 8 data sets, phi-scans with delta_phi = 0.5, omega-scans with delta_omega = 0.5.

Geometry. Bond distances, angles etc. have been calculated using the rounded fractional coordinates. All su's are estimated from the variances of the (full) variance-covariance matrix. The cell esds are taken into account in the estimation of distances, angles and torsion angles

Refinement. Refinement on F2 for ALL reflections except those flagged by the user for potential systematic errors. Weighted R-factors wR and all goodnesses of fit S are based on F2, conventional R-factors R are based on F, with F set to zero for negative F2. The observed criterion of F2 > 2sigma(F2) is used only for calculating -R-factor-obs etc. and is not relevant to the choice of reflections for refinement. R-factors based on F2 are statistically about twice as large as those based on F, and R-factors based on ALL data will be even larger.

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/UeqOcc. (<1)
Pd10.30067 (2)0.42089 (2)0.36673 (2)0.0191 (1)
Br10.36109 (3)0.49481 (2)0.60127 (2)0.0219 (1)
N10.1818 (3)0.19750 (19)0.34633 (19)0.0215 (5)
F10.0333 (8)0.3623 (4)0.7921 (6)0.1043 (18)0.598 (4)
F20.0730 (5)0.1444 (4)0.7054 (3)0.0616 (11)0.598 (4)
N20.5447 (3)0.1651 (2)0.5480 (2)0.0293 (6)
F30.2297 (5)0.3099 (4)0.9049 (4)0.0473 (11)0.598 (4)
F40.0695 (6)0.2183 (5)0.8542 (5)0.0874 (16)0.598 (4)
C10.0932 (3)0.3768 (3)0.2137 (2)0.0271 (7)
C20.2216 (3)0.3115 (3)0.1596 (2)0.0314 (7)
C30.2317 (3)0.1732 (3)0.1243 (2)0.0346 (8)
C40.1253 (3)0.0773 (3)0.1368 (2)0.0331 (7)
C50.0102 (3)0.0908 (3)0.2036 (2)0.0279 (7)
C60.0516 (3)0.2081 (2)0.2770 (2)0.0223 (6)
C70.0114 (3)0.3442 (2)0.2959 (2)0.0231 (6)
C80.1313 (3)0.2607 (2)0.4752 (2)0.0237 (6)
C90.2469 (3)0.2515 (2)0.5435 (2)0.0247 (7)
C100.4280 (3)0.1748 (2)0.4822 (2)0.0247 (7)
C110.4756 (3)0.1086 (2)0.3475 (2)0.0270 (7)
C120.3535 (3)0.1220 (2)0.2845 (2)0.0265 (7)
C130.4925 (4)0.2370 (3)0.6865 (3)0.0335 (8)
C140.7336 (3)0.0959 (3)0.4839 (3)0.0387 (9)
F1A0.0162 (9)0.3804 (6)0.9288 (6)0.0832 (17)0.402 (4)
F2A0.1006 (6)0.3335 (5)0.7472 (4)0.0322 (12)0.402 (4)
F3A0.2110 (7)0.2531 (7)0.8787 (7)0.0484 (18)0.402 (4)
F4A0.0811 (7)0.1740 (5)0.7718 (7)0.0658 (17)0.402 (4)
B10.0688 (6)0.2585 (7)0.8148 (5)0.0438 (12)0.598 (4)
B1A0.0624 (8)0.2830 (7)0.8285 (7)0.0437 (14)0.402 (4)
N30.6250 (4)0.1381 (3)0.0006 (3)0.0444 (9)
C150.6394 (3)0.2440 (3)0.0099 (2)0.0295 (7)
C160.6568 (4)0.3804 (3)0.0246 (3)0.0402 (9)
H10.065700.453000.199000.0320*
H20.288200.355100.118500.0380*
H30.326500.146200.087300.0410*
H40.143000.011800.095200.0400*
H50.078200.009400.195800.0340*
H70.056900.410000.342000.0280*
H80.011300.312900.518200.0280*
H90.207000.296600.633200.0300*
H110.594000.054700.301500.0320*
H120.388500.077500.194700.0320*
H13A0.590800.210500.717800.0500*
H13B0.466000.335500.717200.0500*
H13C0.385800.213100.717200.0500*
H14A0.784900.142700.440600.0580*
H14B0.798600.097200.546200.0580*
H14C0.743700.001300.421800.0580*
H16A0.755000.401600.009300.0600*
H16B0.682300.446500.114400.0600*
H16C0.544800.384900.021600.0600*
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Pd10.0125 (1)0.0242 (1)0.0152 (1)0.0028 (1)0.0005 (1)0.0067 (1)
Br10.0153 (1)0.0290 (1)0.0185 (1)0.0042 (1)0.0034 (1)0.0096 (1)
N10.0158 (9)0.0201 (9)0.0217 (9)0.0028 (7)0.0011 (7)0.0067 (8)
F10.101 (3)0.048 (2)0.112 (4)0.008 (2)0.073 (3)0.037 (2)
F20.0536 (19)0.0648 (19)0.0443 (17)0.0129 (16)0.0150 (14)0.0150 (15)
N20.0191 (10)0.0344 (11)0.0366 (12)0.0047 (8)0.0024 (9)0.0211 (10)
F30.0416 (18)0.055 (2)0.042 (2)0.0040 (17)0.0097 (14)0.0299 (18)
F40.047 (2)0.088 (3)0.096 (3)0.0091 (19)0.045 (2)0.011 (2)
C10.0184 (11)0.0336 (13)0.0215 (11)0.0015 (9)0.0058 (9)0.0119 (10)
C20.0218 (11)0.0472 (15)0.0151 (11)0.0023 (11)0.0016 (9)0.0104 (11)
C30.0209 (12)0.0480 (16)0.0169 (11)0.0090 (11)0.0000 (9)0.0019 (11)
C40.0247 (12)0.0332 (13)0.0215 (12)0.0122 (10)0.0036 (10)0.0018 (10)
C50.0220 (11)0.0246 (11)0.0235 (12)0.0050 (9)0.0040 (9)0.0036 (10)
C60.0143 (10)0.0252 (11)0.0202 (11)0.0046 (8)0.0011 (8)0.0069 (9)
C70.0139 (10)0.0238 (11)0.0243 (11)0.0051 (8)0.0009 (8)0.0073 (9)
C80.0181 (10)0.0219 (10)0.0227 (11)0.0021 (9)0.0034 (9)0.0075 (9)
C90.0195 (11)0.0260 (11)0.0245 (12)0.0031 (9)0.0018 (9)0.0120 (10)
C100.0197 (11)0.0235 (11)0.0321 (13)0.0059 (9)0.0010 (9)0.0162 (10)
C110.0179 (10)0.0250 (11)0.0311 (13)0.0003 (9)0.0042 (9)0.0128 (10)
C120.0196 (11)0.0246 (11)0.0245 (12)0.0015 (9)0.0043 (9)0.0074 (10)
C130.0284 (13)0.0442 (15)0.0351 (14)0.0121 (12)0.0098 (11)0.0237 (13)
C140.0193 (12)0.0463 (16)0.0526 (18)0.0028 (11)0.0038 (12)0.0290 (15)
F1A0.081 (3)0.065 (3)0.091 (3)0.010 (2)0.052 (3)0.019 (2)
F2A0.025 (2)0.039 (2)0.029 (2)0.0054 (16)0.0040 (15)0.0178 (17)
F3A0.034 (2)0.071 (4)0.049 (3)0.007 (2)0.002 (2)0.041 (3)
F4A0.052 (3)0.052 (3)0.077 (3)0.009 (2)0.019 (3)0.036 (2)
B10.034 (2)0.047 (2)0.050 (2)0.0019 (18)0.0023 (18)0.0300 (18)
B1A0.037 (2)0.047 (3)0.050 (2)0.004 (2)0.002 (2)0.031 (2)
N30.0374 (14)0.0365 (13)0.0536 (17)0.0121 (11)0.0134 (12)0.0154 (12)
C150.0186 (11)0.0340 (13)0.0256 (12)0.0051 (10)0.0038 (9)0.0067 (10)
C160.0359 (15)0.0359 (15)0.0432 (17)0.0037 (12)0.0028 (13)0.0184 (13)
Geometric parameters (Å, º) top
Pd1—Br12.5392 (3)C1—H11.0000
Pd1—C12.074 (2)F1A—B1A1.383 (10)
Pd1—C22.190 (2)C2—H21.0000
Pd1—C72.173 (2)F2A—B1A1.399 (10)
Pd1—Br1i2.5769 (3)C3—H30.9500
N1—C61.453 (3)F3A—B1A1.378 (10)
N1—C81.364 (3)C4—H40.9500
N1—C121.362 (3)F4A—B1A1.356 (10)
F1—B11.375 (10)C5—H50.9500
N2—C131.465 (4)C7—H71.0000
N2—C141.462 (4)C8—H80.9500
F2—B11.397 (7)C9—H90.9500
N2—C101.336 (3)C11—H110.9500
F3—B11.374 (7)C12—H120.9500
F4—B11.354 (8)C13—H13B0.9800
C1—C71.425 (4)C13—H13C0.9800
C1—C21.412 (4)C13—H13A0.9800
C2—C31.445 (5)C14—H14B0.9800
C3—C41.349 (5)C14—H14C0.9800
C4—C51.428 (3)C14—H14A0.9800
C5—C61.355 (4)N3—C151.133 (5)
C6—C71.446 (4)C15—C161.455 (5)
C8—C91.352 (3)C16—H16A0.9800
C9—C101.424 (3)C16—H16B0.9800
C10—C111.425 (3)C16—H16C0.9800
C11—C121.354 (3)
Br1—Pd1—C1140.47 (7)C3—C4—H4115.00
Br1—Pd1—C2166.85 (9)C5—C4—H4115.00
Br1—Pd1—C7104.30 (6)C4—C5—H5117.00
Br1—Pd1—Br1i88.930 (9)C6—C5—H5117.00
C1—Pd1—C238.57 (9)Pd1—C7—H7114.00
C1—Pd1—C739.12 (10)C1—C7—H7114.00
Br1i—Pd1—C1127.67 (8)C6—C7—H7114.00
C2—Pd1—C769.33 (9)N1—C8—H8119.00
Br1i—Pd1—C298.10 (7)C9—C8—H8119.00
Br1i—Pd1—C7166.63 (6)C8—C9—H9120.00
Pd1—Br1—Pd1i91.070 (9)C10—C9—H9120.00
C6—N1—C8119.9 (2)C10—C11—H11120.00
C6—N1—C12121.02 (19)C12—C11—H11120.00
C8—N1—C12119.1 (2)N1—C12—H12119.00
C10—N2—C13121.1 (2)C11—C12—H12119.00
C10—N2—C14120.6 (2)N2—C13—H13A109.00
C13—N2—C14117.9 (2)N2—C13—H13B109.00
Pd1—C1—C275.20 (14)N2—C13—H13C109.00
Pd1—C1—C774.21 (14)H13A—C13—H13B109.00
C2—C1—C7122.0 (3)H13A—C13—H13C109.00
Pd1—C2—C166.23 (12)H13B—C13—H13C110.00
Pd1—C2—C3105.53 (17)N2—C14—H14A109.00
C1—C2—C3127.4 (3)N2—C14—H14B109.00
C2—C3—C4128.9 (2)N2—C14—H14C109.00
C3—C4—C5129.1 (3)H14A—C14—H14B110.00
C4—C5—C6126.5 (3)H14A—C14—H14C109.00
N1—C6—C5116.2 (2)H14B—C14—H14C109.00
N1—C6—C7113.9 (2)F1—B1—F2112.5 (5)
C5—C6—C7129.9 (2)F1—B1—F3107.1 (6)
Pd1—C7—C166.67 (13)F1—B1—F4106.7 (5)
Pd1—C7—C6113.26 (16)F2—B1—F3111.3 (5)
C1—C7—C6125.2 (2)F2—B1—F4106.4 (6)
N1—C8—C9122.0 (2)F3—B1—F4112.9 (5)
C8—C9—C10120.6 (2)F1A—B1A—F2A110.0 (7)
N2—C10—C9121.5 (2)F1A—B1A—F3A107.1 (6)
N2—C10—C11122.5 (2)F1A—B1A—F4A105.2 (6)
C9—C10—C11116.0 (2)F2A—B1A—F3A110.7 (6)
C10—C11—C12120.6 (2)F2A—B1A—F4A112.4 (6)
N1—C12—C11121.8 (2)F3A—B1A—F4A111.2 (7)
Pd1—C1—H1119.00N3—C15—C16179.3 (3)
C2—C1—H1119.00C15—C16—H16A109.00
C7—C1—H1119.00C15—C16—H16B110.00
Pd1—C2—H2115.00C15—C16—H16C109.00
C1—C2—H2115.00H16A—C16—H16B109.00
C3—C2—H2115.00H16A—C16—H16C109.00
C2—C3—H3115.00H16B—C16—H16C109.00
C4—C3—H3116.00
C1—Pd1—Br1—Pd1i159.65 (15)C8—N1—C6—C5114.7 (3)
C7—Pd1—Br1—Pd1i178.04 (7)C12—N1—C6—C563.5 (3)
Br1i—Pd1—Br1—Pd1i0.00 (3)C14—N2—C10—C116.1 (4)
Br1—Pd1—C1—C2159.12 (15)C13—N2—C10—C92.1 (4)
Br1—Pd1—C1—C729.0 (2)C14—N2—C10—C9174.6 (3)
C2—Pd1—C1—C7130.2 (3)C13—N2—C10—C11178.6 (3)
C7—Pd1—C1—C2130.2 (3)C7—C1—C2—C331.7 (4)
Br1i—Pd1—C1—C246.9 (2)Pd1—C1—C7—C6102.8 (2)
Br1i—Pd1—C1—C7177.08 (11)Pd1—C1—C2—C391.8 (2)
C1—Pd1—C2—C3124.4 (3)C2—C1—C7—C642.2 (4)
C7—Pd1—C2—C131.03 (19)C2—C1—C7—Pd160.7 (2)
C7—Pd1—C2—C393.41 (18)C7—C1—C2—Pd160.2 (2)
Br1i—Pd1—C2—C1144.26 (18)Pd1—C2—C3—C470.3 (3)
Br1i—Pd1—C2—C391.30 (16)C1—C2—C3—C41.4 (4)
Br1—Pd1—C7—C1161.45 (15)C2—C3—C4—C59.7 (4)
Br1—Pd1—C7—C678.71 (15)C3—C4—C5—C65.0 (4)
C1—Pd1—C7—C6119.9 (2)C4—C5—C6—C77.9 (4)
C2—Pd1—C7—C130.62 (18)C4—C5—C6—N1173.5 (2)
C2—Pd1—C7—C689.23 (18)C5—C6—C7—C118.8 (4)
Br1—Pd1—Br1i—Pd1i0.00 (3)N1—C6—C7—Pd1123.18 (18)
C1—Pd1—Br1i—Pd1i163.76 (11)N1—C6—C7—C1159.8 (2)
C2—Pd1—Br1i—Pd1i168.85 (9)C5—C6—C7—Pd158.2 (3)
C12—N1—C6—C7115.3 (3)N1—C8—C9—C100.2 (4)
C6—N1—C12—C11178.6 (2)C8—C9—C10—N2179.6 (2)
C8—N1—C12—C110.4 (4)C8—C9—C10—C111.1 (4)
C12—N1—C8—C90.5 (4)N2—C10—C11—C12179.5 (3)
C8—N1—C6—C766.5 (3)C9—C10—C11—C121.2 (4)
C6—N1—C8—C9178.7 (2)C10—C11—C12—N10.5 (4)
Symmetry code: (i) x+1, y+1, z+1.
Diacetonitrile{η3-[4-(dimethylamino)pyridinium-1-yl]cycloheptatrienido}palladium(II) bis(tetrafluoroborate) (compound_3) top
Crystal data top
[Pd(C14H16N2)(C2H3N)2](BF4)2F(000) = 2288
Mr = 574.39Dx = 1.698 Mg m3
Monoclinic, P21/nMo Kα radiation, λ = 0.71073 Å
Hall symbol: -P 2ynCell parameters from 9766 reflections
a = 20.361 (3) Åθ = 2.4–28.4°
b = 8.9068 (11) ŵ = 0.91 mm1
c = 24.876 (3) ÅT = 123 K
β = 95.035 (5)°Fragment, red
V = 4493.9 (10) Å30.31 × 0.25 × 0.19 mm
Z = 8
Data collection top
Bruker APEXII CCD
diffractometer
10714 independent reflections
Radiation source: rotating anode FR59110239 reflections with i > 2σ(i)
MONTEL optic monochromatorRint = 0.046
Detector resolution: 16 pixels mm-1θmax = 27.9°, θmin = 2.0°
phi– and ω–rotation scansh = 2626
Absorption correction: multi-scan
(SADABS; Bruker, 2012)
k = 1111
Tmin = 0.704, Tmax = 0.746l = 3232
134195 measured reflections
Refinement top
Refinement on F2917 restraints
Least-squares matrix: fullHydrogen site location: inferred from neighbouring sites
R[F2 > 2σ(F2)] = 0.022H-atom parameters constrained
wR(F2) = 0.059 W = 1/[Σ2(FO2) + (0.0268P)2 + 3.7858P] WHERE P = (FO2 + 2FC2)/3
S = 1.05(Δ/σ)max = 0.013
10714 reflectionsΔρmax = 1.00 e Å3
818 parametersΔρmin = 0.41 e Å3
Special details top

Experimental. Diffractometer operator C. Jandl, scanspeed 5 s per frame, dx 50 mm, 4984 frames measured in 13 data sets, phi-scans with delta_phi = 0.5, omega-scans with delta_omega = 0.5.

Geometry. Bond distances, angles etc. have been calculated using the rounded fractional coordinates. All su's are estimated from the variances of the (full) variance-covariance matrix. The cell esds are taken into account in the estimation of distances, angles and torsion angles

Refinement. Refinement on F2 for ALL reflections except those flagged by the user for potential systematic errors. Weighted R-factors wR and all goodnesses of fit S are based on F2, conventional R-factors R are based on F, with F set to zero for negative F2. The observed criterion of F2 > 2sigma(F2) is used only for calculating -R-factor-obs etc. and is not relevant to the choice of reflections for refinement. R-factors based on F2 are statistically about twice as large as those based on F, and R-factors based on ALL data will be even larger.

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/UeqOcc. (<1)
Pd10.21054 (2)0.15212 (2)0.50367 (2)0.0191 (1)
Pd20.47237 (2)0.99683 (2)0.26150 (2)0.0192 (1)
N10.28462 (7)0.37054 (15)0.38277 (5)0.0201 (3)
N20.45442 (7)0.47785 (16)0.31091 (6)0.0262 (4)
N30.18291 (7)0.13866 (18)0.58380 (6)0.0284 (4)
N40.3107 (5)0.162 (3)0.5319 (9)0.0267 (18)0.67 (3)
N4A0.3124 (10)0.155 (7)0.5262 (19)0.026 (3)0.33 (3)
C10.15368 (8)0.11283 (19)0.43092 (6)0.0225 (4)
C20.11186 (8)0.1833 (2)0.46568 (7)0.0242 (4)
C30.09875 (8)0.3422 (2)0.47017 (7)0.0254 (5)
C40.12843 (8)0.4595 (2)0.44706 (7)0.0251 (5)
C50.18557 (8)0.45818 (18)0.41706 (6)0.0221 (4)
C60.22387 (8)0.33879 (17)0.40720 (6)0.0194 (4)
C70.21356 (8)0.18057 (17)0.41799 (6)0.0199 (4)
C80.32742 (8)0.47605 (19)0.40493 (7)0.0253 (4)
C90.38356 (9)0.51289 (19)0.38269 (7)0.0273 (5)
C100.40036 (8)0.44189 (17)0.33453 (6)0.0216 (4)
C110.35562 (8)0.32930 (18)0.31316 (6)0.0224 (4)
C120.29969 (8)0.29820 (18)0.33704 (6)0.0216 (4)
C130.49808 (10)0.5987 (2)0.33128 (10)0.0417 (6)
C140.47898 (10)0.3859 (2)0.26857 (8)0.0341 (6)
C150.16432 (8)0.1362 (2)0.62530 (7)0.0285 (5)
C160.14071 (10)0.1320 (3)0.67886 (8)0.0432 (7)
C170.3640 (3)0.1541 (11)0.5505 (4)0.0301 (15)0.67 (3)
C17A0.3645 (7)0.190 (2)0.5423 (8)0.031 (3)0.33 (3)
C180.4318 (3)0.1503 (15)0.5744 (3)0.056 (2)0.67 (3)
C18A0.4329 (6)0.217 (3)0.5621 (7)0.059 (4)0.33 (3)
F1B0.6315 (3)0.6970 (9)0.2438 (3)0.0519 (16)0.521 (3)
F2B0.73598 (16)0.6595 (6)0.28235 (19)0.0707 (15)0.521 (3)
F3B0.6522 (5)0.7241 (11)0.3340 (3)0.0418 (14)0.521 (3)
F4B0.65541 (19)0.4960 (3)0.29721 (13)0.0429 (9)0.521 (3)
N50.56049 (7)0.83766 (14)0.13628 (5)0.0203 (3)
N60.73417 (7)0.85281 (16)0.06120 (6)0.0262 (4)
N70.44145 (7)0.98699 (17)0.34011 (6)0.0268 (4)
N80.57223 (7)1.04190 (17)0.28822 (6)0.0266 (4)
C190.41348 (8)1.02664 (19)0.18934 (6)0.0230 (4)
C200.37674 (8)0.9341 (2)0.22164 (6)0.0253 (4)
C210.37317 (8)0.7720 (2)0.22034 (7)0.0275 (5)
C220.41027 (9)0.6749 (2)0.19379 (7)0.0275 (5)
C230.46901 (8)0.70333 (18)0.16734 (6)0.0239 (4)
C240.49909 (8)0.83689 (17)0.16155 (6)0.0195 (4)
C250.47739 (8)0.98625 (17)0.17564 (6)0.0202 (4)
C260.56776 (8)0.75415 (19)0.09121 (6)0.0248 (4)
C270.62468 (8)0.75438 (19)0.06648 (7)0.0259 (4)
C280.67848 (8)0.84626 (17)0.08598 (6)0.0224 (4)
C290.67006 (8)0.93037 (19)0.13350 (7)0.0252 (5)
C300.61240 (8)0.92242 (18)0.15708 (6)0.0237 (4)
C310.74424 (10)0.7531 (2)0.01597 (7)0.0306 (5)
C320.78523 (10)0.9630 (2)0.07714 (9)0.0392 (6)
C330.41695 (8)0.9904 (2)0.37920 (7)0.0268 (5)
C340.38503 (10)0.9955 (3)0.42897 (8)0.0420 (7)
C350.62405 (9)1.0683 (2)0.30627 (7)0.0321 (5)
C360.69073 (11)1.1033 (4)0.32916 (11)0.0616 (9)
F50.5862 (4)0.3292 (11)0.4958 (3)0.0661 (19)0.587 (3)
F60.6084 (2)0.1690 (6)0.4310 (2)0.0677 (13)0.587 (3)
F70.5339 (3)0.3455 (7)0.4116 (2)0.123 (2)0.587 (3)
F80.5119 (3)0.1623 (7)0.4681 (2)0.0740 (18)0.587 (3)
B1B0.6695 (3)0.6472 (6)0.2891 (2)0.0329 (14)0.521 (3)
F90.51929 (7)0.43753 (13)0.06427 (6)0.0479 (4)
F100.48138 (7)0.33859 (13)0.13905 (4)0.0401 (4)
F110.51912 (6)0.18387 (12)0.07660 (5)0.0377 (3)
F120.42287 (6)0.31017 (14)0.05854 (6)0.0484 (4)
B20.5597 (3)0.2559 (10)0.4510 (3)0.0510 (14)0.587 (3)
F130.27015 (7)0.94643 (14)0.31657 (5)0.0446 (4)
F140.24608 (7)0.80656 (14)0.38777 (4)0.0428 (4)
F150.25055 (7)0.69590 (14)0.30576 (6)0.0460 (4)
F160.16742 (6)0.85119 (14)0.32018 (6)0.0442 (4)
F10.6161 (3)0.6763 (12)0.2480 (4)0.0293 (16)0.365 (3)
F20.70693 (19)0.8218 (5)0.26255 (16)0.0485 (11)0.365 (3)
F30.6611 (8)0.7349 (17)0.3337 (4)0.050 (3)0.365 (3)
B30.48595 (9)0.3172 (2)0.08425 (7)0.0215 (5)
F40.7138 (3)0.5741 (7)0.28199 (18)0.0531 (16)0.365 (3)
F1A0.6140 (8)0.693 (3)0.2577 (10)0.038 (4)0.113 (3)
F2A0.7245 (7)0.730 (2)0.2606 (6)0.059 (3)0.113 (3)
F3A0.6782 (12)0.735 (3)0.3372 (8)0.046 (3)0.113 (3)
B40.23418 (9)0.8247 (2)0.33222 (7)0.0213 (5)
F4A0.6854 (9)0.5151 (17)0.2925 (7)0.041 (3)0.113 (3)
B10.6729 (3)0.6995 (9)0.2815 (3)0.0323 (17)0.365 (3)
F5A0.5687 (8)0.4531 (16)0.4610 (7)0.073 (3)0.121 (3)
F6A0.4919 (6)0.2806 (17)0.4348 (6)0.063 (3)0.121 (3)
F7A0.5986 (10)0.211 (3)0.4379 (9)0.079 (4)0.121 (3)
F8A0.5571 (9)0.272 (2)0.5134 (5)0.085 (4)0.121 (3)
B1A0.6737 (7)0.6685 (18)0.2870 (7)0.039 (2)0.113 (3)
F5B0.5942 (9)0.304 (2)0.5003 (5)0.064 (3)0.292 (3)
F6B0.5944 (5)0.2332 (12)0.4139 (4)0.087 (3)0.292 (3)
F7B0.4995 (5)0.2058 (14)0.4532 (4)0.073 (3)0.292 (3)
F8B0.5425 (4)0.4277 (10)0.4353 (4)0.082 (3)0.292 (3)
B2A0.5554 (8)0.3026 (18)0.4588 (7)0.065 (3)0.121 (3)
B2B0.5559 (6)0.2826 (16)0.4534 (6)0.059 (2)0.292 (3)
H10.144200.006800.419500.0270*
H20.077800.116300.479500.0290*
H30.064700.368200.492300.0300*
H40.108800.555000.451300.0300*
H50.197900.551600.402500.0260*
H70.244500.111200.401100.0240*
H80.317500.525300.437100.0300*
H90.412100.587000.399400.0330*
H110.365000.275300.281800.0270*
H120.270300.224100.321500.0260*
H13A0.527300.562000.361900.0630*
H13B0.471700.682600.343100.0630*
H13C0.524600.632900.302600.0630*
H14A0.496600.291500.284100.0510*
H14B0.514000.440000.252100.0510*
H14C0.442900.364200.241000.0510*
H16A0.173900.176500.705000.0650*
H16B0.132800.027600.688900.0650*
H16C0.099500.189000.678700.0650*
H18A0.457700.226900.557400.0840*0.67 (3)
H18B0.450800.051000.568700.0840*0.67 (3)
H18C0.432700.170300.613200.0840*0.67 (3)
H18D0.461800.156600.541100.0870*0.33 (3)
H18E0.439600.187600.600200.0870*0.33 (3)
H18F0.443400.323400.558400.0870*0.33 (3)
H190.396501.129500.179800.0280*
H200.338200.984500.236300.0300*
H210.340800.727900.240600.0330*
H220.395300.573900.192500.0330*
H230.488900.618600.152200.0290*
H250.502701.070100.160400.0240*
H260.532000.694000.076700.0300*
H270.628500.692400.035800.0310*
H290.704800.992300.148800.0300*
H300.608100.977900.189200.0280*
H31A0.712300.777400.014500.0460*
H31B0.738200.648700.026900.0460*
H31C0.789000.766300.005200.0460*
H32A0.816100.969600.049200.0590*
H32B0.809000.932100.111300.0590*
H32C0.764801.061300.081700.0590*
H34A0.377701.100400.438800.0630*
H34B0.413200.946500.457800.0630*
H34C0.342600.943200.424000.0630*
H36A0.716101.144900.301000.0920*
H36B0.712101.011500.343600.0920*
H36C0.688701.176900.358200.0920*
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Pd10.0180 (1)0.0203 (1)0.0186 (1)0.0008 (1)0.0013 (1)0.0027 (1)
Pd20.0195 (1)0.0214 (1)0.0163 (1)0.0019 (1)0.0010 (1)0.0020 (1)
N10.0218 (6)0.0189 (6)0.0198 (6)0.0008 (5)0.0022 (5)0.0005 (5)
N20.0249 (7)0.0190 (6)0.0356 (8)0.0018 (5)0.0073 (6)0.0018 (6)
N30.0239 (7)0.0354 (8)0.0252 (7)0.0005 (6)0.0016 (6)0.0056 (6)
N40.0236 (18)0.036 (3)0.020 (4)0.0063 (18)0.0004 (17)0.007 (3)
N4A0.023 (3)0.037 (5)0.018 (6)0.007 (3)0.000 (3)0.010 (4)
C10.0238 (7)0.0225 (7)0.0201 (7)0.0028 (6)0.0046 (6)0.0021 (6)
C20.0175 (7)0.0316 (8)0.0226 (7)0.0024 (6)0.0032 (6)0.0048 (6)
C30.0179 (7)0.0351 (9)0.0229 (8)0.0036 (6)0.0002 (6)0.0004 (6)
C40.0234 (8)0.0255 (8)0.0257 (8)0.0073 (6)0.0013 (6)0.0005 (6)
C50.0254 (7)0.0194 (7)0.0209 (7)0.0015 (6)0.0009 (6)0.0024 (6)
C60.0208 (7)0.0212 (7)0.0159 (6)0.0002 (6)0.0002 (5)0.0009 (5)
C70.0223 (7)0.0195 (7)0.0177 (7)0.0006 (6)0.0002 (5)0.0003 (5)
C80.0287 (8)0.0248 (8)0.0224 (7)0.0028 (6)0.0015 (6)0.0072 (6)
C90.0271 (8)0.0244 (8)0.0303 (9)0.0057 (6)0.0021 (7)0.0067 (6)
C100.0219 (7)0.0171 (7)0.0258 (8)0.0013 (6)0.0019 (6)0.0015 (6)
C110.0256 (8)0.0201 (7)0.0217 (7)0.0007 (6)0.0035 (6)0.0026 (6)
C120.0245 (7)0.0193 (7)0.0206 (7)0.0018 (6)0.0001 (6)0.0030 (6)
C130.0293 (9)0.0307 (10)0.0663 (14)0.0100 (8)0.0116 (9)0.0112 (9)
C140.0358 (10)0.0227 (8)0.0467 (11)0.0010 (7)0.0198 (8)0.0024 (8)
C150.0220 (8)0.0362 (9)0.0267 (8)0.0008 (7)0.0010 (6)0.0069 (7)
C160.0356 (10)0.0689 (15)0.0258 (9)0.0005 (10)0.0068 (8)0.0097 (9)
C170.0272 (16)0.041 (3)0.021 (3)0.0093 (17)0.0032 (14)0.008 (2)
C17A0.025 (3)0.044 (5)0.022 (5)0.008 (3)0.002 (3)0.012 (4)
C180.0275 (18)0.090 (5)0.048 (3)0.016 (3)0.0167 (18)0.030 (3)
C18A0.025 (3)0.096 (9)0.052 (6)0.010 (6)0.012 (4)0.036 (6)
F1B0.063 (3)0.055 (3)0.036 (2)0.010 (3)0.005 (2)0.0148 (17)
F2B0.0352 (16)0.084 (3)0.094 (3)0.0032 (17)0.0127 (16)0.017 (2)
F3B0.042 (2)0.048 (3)0.036 (2)0.002 (2)0.007 (2)0.011 (2)
F4B0.060 (2)0.0363 (13)0.0322 (13)0.0008 (13)0.0037 (15)0.0024 (9)
N50.0244 (6)0.0189 (6)0.0174 (6)0.0007 (5)0.0003 (5)0.0021 (5)
N60.0318 (7)0.0223 (7)0.0255 (7)0.0008 (6)0.0077 (6)0.0024 (5)
N70.0244 (7)0.0341 (8)0.0211 (7)0.0051 (6)0.0017 (5)0.0021 (5)
N80.0245 (7)0.0306 (7)0.0242 (7)0.0053 (6)0.0011 (5)0.0060 (6)
C190.0251 (8)0.0248 (8)0.0180 (7)0.0038 (6)0.0048 (6)0.0014 (6)
C200.0191 (7)0.0344 (9)0.0215 (7)0.0010 (6)0.0034 (6)0.0019 (6)
C210.0230 (8)0.0346 (9)0.0238 (8)0.0070 (7)0.0033 (6)0.0036 (7)
C220.0300 (8)0.0242 (8)0.0270 (8)0.0083 (7)0.0055 (7)0.0034 (6)
C230.0293 (8)0.0194 (7)0.0222 (7)0.0001 (6)0.0027 (6)0.0019 (6)
C240.0234 (7)0.0198 (7)0.0149 (6)0.0010 (6)0.0013 (5)0.0004 (5)
C250.0255 (8)0.0182 (7)0.0164 (7)0.0006 (6)0.0007 (6)0.0008 (5)
C260.0278 (8)0.0237 (8)0.0220 (7)0.0017 (6)0.0032 (6)0.0074 (6)
C270.0304 (8)0.0258 (8)0.0210 (7)0.0048 (7)0.0006 (6)0.0075 (6)
C280.0289 (8)0.0192 (7)0.0193 (7)0.0032 (6)0.0026 (6)0.0010 (6)
C290.0284 (8)0.0234 (8)0.0239 (8)0.0041 (6)0.0035 (6)0.0055 (6)
C300.0298 (8)0.0224 (7)0.0189 (7)0.0033 (6)0.0024 (6)0.0054 (6)
C310.0377 (9)0.0280 (9)0.0275 (8)0.0064 (7)0.0106 (7)0.0029 (7)
C320.0410 (11)0.0304 (9)0.0489 (12)0.0094 (8)0.0197 (9)0.0096 (8)
C330.0212 (7)0.0360 (9)0.0223 (8)0.0064 (6)0.0035 (6)0.0009 (6)
C340.0279 (9)0.0744 (16)0.0243 (9)0.0045 (9)0.0059 (7)0.0001 (9)
C350.0249 (8)0.0445 (11)0.0267 (8)0.0042 (7)0.0018 (7)0.0089 (8)
C360.0241 (10)0.107 (2)0.0523 (14)0.0029 (12)0.0053 (9)0.0278 (15)
F50.049 (3)0.076 (4)0.074 (3)0.004 (2)0.010 (2)0.025 (3)
F60.0441 (17)0.092 (3)0.068 (2)0.0084 (18)0.0108 (15)0.022 (2)
F70.127 (4)0.138 (4)0.097 (3)0.026 (3)0.027 (3)0.060 (3)
F80.053 (2)0.108 (4)0.062 (3)0.026 (2)0.0102 (17)0.007 (2)
B1B0.030 (2)0.041 (3)0.027 (2)0.003 (2)0.0006 (17)0.001 (2)
F90.0530 (7)0.0267 (6)0.0678 (9)0.0032 (5)0.0262 (6)0.0133 (6)
F100.0623 (8)0.0333 (6)0.0250 (5)0.0031 (5)0.0054 (5)0.0052 (4)
F110.0484 (7)0.0251 (5)0.0432 (6)0.0143 (5)0.0240 (5)0.0078 (5)
F120.0412 (7)0.0348 (6)0.0641 (8)0.0029 (5)0.0241 (6)0.0128 (6)
B20.030 (2)0.079 (3)0.045 (2)0.013 (2)0.0092 (19)0.020 (2)
F130.0566 (8)0.0366 (6)0.0431 (7)0.0223 (6)0.0184 (6)0.0005 (5)
F140.0562 (7)0.0450 (7)0.0260 (5)0.0077 (6)0.0026 (5)0.0072 (5)
F150.0514 (7)0.0301 (6)0.0581 (8)0.0058 (5)0.0135 (6)0.0144 (6)
F160.0255 (5)0.0464 (7)0.0596 (8)0.0069 (5)0.0021 (5)0.0007 (6)
F10.024 (2)0.042 (3)0.022 (3)0.0059 (18)0.0034 (18)0.002 (2)
F20.0375 (19)0.057 (2)0.051 (2)0.0186 (18)0.0044 (16)0.0041 (18)
F30.062 (7)0.057 (5)0.029 (3)0.021 (5)0.013 (3)0.011 (3)
B30.0240 (8)0.0175 (8)0.0231 (8)0.0004 (6)0.0024 (6)0.0000 (6)
F40.052 (3)0.062 (3)0.043 (2)0.028 (2)0.008 (2)0.006 (2)
F1A0.038 (6)0.050 (7)0.024 (7)0.003 (6)0.003 (5)0.002 (6)
F2A0.037 (5)0.075 (7)0.064 (6)0.003 (5)0.007 (5)0.019 (6)
F3A0.048 (7)0.052 (6)0.036 (5)0.007 (6)0.015 (5)0.007 (5)
B40.0220 (8)0.0188 (8)0.0235 (8)0.0014 (6)0.0040 (6)0.0001 (6)
F4A0.042 (7)0.042 (5)0.037 (6)0.012 (5)0.005 (6)0.003 (4)
B10.028 (3)0.043 (3)0.026 (3)0.004 (3)0.003 (2)0.002 (3)
F5A0.055 (6)0.084 (5)0.079 (7)0.004 (5)0.007 (5)0.000 (5)
F6A0.049 (5)0.062 (6)0.074 (6)0.007 (5)0.015 (5)0.024 (5)
F7A0.060 (6)0.087 (7)0.089 (7)0.002 (6)0.009 (6)0.004 (6)
F8A0.086 (7)0.099 (7)0.067 (5)0.003 (6)0.005 (5)0.006 (5)
B1A0.035 (4)0.048 (4)0.033 (4)0.002 (4)0.000 (4)0.000 (4)
F5B0.054 (5)0.079 (6)0.058 (4)0.014 (4)0.004 (3)0.000 (4)
F6B0.075 (5)0.107 (6)0.086 (5)0.040 (4)0.045 (4)0.049 (4)
F7B0.064 (5)0.090 (6)0.067 (6)0.032 (4)0.024 (4)0.018 (4)
F8B0.063 (4)0.086 (4)0.097 (5)0.013 (3)0.002 (4)0.051 (4)
B2A0.048 (4)0.084 (5)0.065 (4)0.001 (4)0.009 (4)0.011 (5)
B2B0.042 (4)0.079 (4)0.056 (4)0.001 (4)0.012 (3)0.017 (4)
Geometric parameters (Å, º) top
Pd1—N32.1216 (16)C18—H18B0.9800
Pd1—N42.100 (12)C18A—H18F0.9800
Pd1—C12.0905 (16)C18A—H18E0.9800
Pd1—C22.1619 (17)C18A—H18D0.9800
Pd1—C72.1526 (16)C19—C251.420 (2)
Pd1—N4A2.10 (2)C19—C201.411 (2)
Pd2—N82.1213 (15)C20—C211.446 (3)
Pd2—C192.0863 (16)C21—C221.357 (2)
Pd2—N72.1081 (16)C22—C231.437 (2)
Pd2—C252.1493 (16)C23—C241.352 (2)
Pd2—C202.1789 (17)C24—C251.454 (2)
N1—C81.365 (2)C26—C271.359 (2)
N1—C61.453 (2)C27—C281.418 (2)
N1—C121.366 (2)C28—C291.423 (2)
N2—C101.332 (2)C29—C301.360 (2)
N2—C131.458 (2)C33—C341.449 (3)
N2—C141.457 (2)C35—C361.459 (3)
N3—C151.131 (2)F5—B21.362 (11)
N4—C171.144 (15)F6—B21.384 (9)
N4A—C17A1.14 (3)F7—B21.335 (10)
C1—C71.422 (2)F8—B21.377 (10)
C1—C21.413 (2)C19—H191.0000
C2—C31.446 (3)C20—H201.0000
C3—C41.360 (2)C21—H210.9500
C4—C51.436 (2)C22—H220.9500
C5—C61.354 (2)C23—H230.9500
C6—C71.453 (2)C25—H251.0000
C8—C91.353 (2)C26—H260.9500
C9—C101.423 (2)C27—H270.9500
C10—C111.426 (2)C29—H290.9500
C11—C121.358 (2)C30—H300.9500
C15—C161.456 (3)C31—H31A0.9800
C17—C181.455 (9)C31—H31B0.9800
C17A—C18A1.46 (2)C31—H31C0.9800
C1—H11.0000C32—H32A0.9800
F1B—B1B1.383 (9)C32—H32C0.9800
C2—H21.0000C32—H32B0.9800
F2B—B1B1.383 (7)C34—H34B0.9800
C3—H30.9500C34—H34C0.9800
F3B—B1B1.382 (10)C34—H34A0.9800
C4—H40.9500C36—H36B0.9800
F4B—B1B1.395 (6)C36—H36C0.9800
N5—C261.364 (2)C36—H36A0.9800
N5—C241.448 (2)F9—B31.384 (2)
C5—H50.9500F10—B31.388 (2)
N5—C301.363 (2)F11—B31.388 (2)
N6—C321.459 (2)F12—B31.385 (2)
N6—C281.339 (2)F13—B41.383 (2)
N6—C311.462 (2)F14—B41.391 (2)
C7—H71.0000F15—B41.378 (2)
N7—C331.132 (2)F16—B41.386 (2)
N8—C351.135 (2)F1—B11.380 (10)
C8—H80.9500F2—B11.395 (9)
C9—H90.9500F3—B11.378 (13)
C11—H110.9500F4—B11.393 (10)
C12—H120.9500F1A—B1A1.38 (2)
C13—H13C0.9800F2A—B1A1.39 (2)
C13—H13B0.9800F3A—B1A1.38 (3)
C13—H13A0.9800F4A—B1A1.39 (2)
C14—H14A0.9800F5A—B2A1.37 (2)
C14—H14C0.9800F6A—B2A1.39 (2)
C14—H14B0.9800F7A—B2A1.34 (3)
C16—H16A0.9800F8A—B2A1.38 (2)
C16—H16B0.9800F5B—B2B1.36 (2)
C16—H16C0.9800F6B—B2B1.382 (17)
C18—H18A0.9800F7B—B2B1.336 (17)
C18—H18C0.9800F8B—B2B1.388 (17)
N3—Pd1—N491.0 (6)Pd2—C19—C2074.28 (9)
N3—Pd1—C1129.16 (6)Pd2—C19—C2572.82 (9)
N3—Pd1—C296.03 (6)C20—C19—C25122.11 (15)
N3—Pd1—C7165.91 (6)Pd2—C20—C1967.17 (9)
N3—Pd1—N4A95.0 (12)Pd2—C20—C21107.90 (11)
N4—Pd1—C1138.1 (6)C19—C20—C21126.79 (15)
N4—Pd1—C2168.2 (7)C20—C21—C22128.18 (16)
N4—Pd1—C7102.4 (6)C21—C22—C23129.16 (16)
C1—Pd1—C238.76 (6)C22—C23—C24127.37 (15)
C1—Pd1—C739.13 (6)N5—C24—C23117.85 (14)
N4A—Pd1—C1133.8 (13)N5—C24—C25113.11 (13)
C2—Pd1—C770.02 (6)C23—C24—C25129.01 (15)
N4A—Pd1—C2166.7 (15)Pd2—C25—C1968.03 (9)
N4A—Pd1—C798.6 (12)Pd2—C25—C24108.76 (10)
C19—Pd2—C2038.55 (6)C19—C25—C24126.42 (15)
C19—Pd2—C2539.14 (6)N5—C26—C27121.98 (15)
C20—Pd2—C2569.82 (6)C26—C27—C28120.65 (15)
N7—Pd2—C19127.41 (6)N6—C28—C27121.85 (14)
N7—Pd2—C2094.81 (6)N6—C28—C29121.90 (15)
N7—Pd2—C25164.60 (6)C27—C28—C29116.25 (15)
N8—Pd2—C19135.09 (6)C28—C29—C30120.18 (15)
N8—Pd2—C20169.99 (6)N5—C30—C29122.35 (14)
N8—Pd2—C25101.06 (6)N7—C33—C34179.44 (19)
N7—Pd2—N894.20 (6)N8—C35—C36179.5 (2)
C8—N1—C12118.64 (14)Pd2—C19—H19119.00
C6—N1—C12121.22 (13)C20—C19—H19119.00
C6—N1—C8120.13 (13)C25—C19—H19119.00
C13—N2—C14115.38 (15)Pd2—C20—H20115.00
C10—N2—C14122.23 (14)C19—C20—H20115.00
C10—N2—C13121.77 (15)C21—C20—H20115.00
Pd1—N3—C15175.34 (14)C20—C21—H21116.00
Pd1—N4—C17173 (2)C22—C21—H21116.00
Pd1—N4A—C17A164 (4)C21—C22—H22115.00
Pd1—C1—C273.35 (9)C23—C22—H22115.00
Pd1—C1—C772.79 (9)C22—C23—H23116.00
C2—C1—C7121.64 (15)C24—C23—H23116.00
Pd1—C2—C3105.23 (11)Pd2—C25—H25115.00
Pd1—C2—C167.89 (9)C19—C25—H25115.00
C1—C2—C3127.39 (16)C24—C25—H25114.00
C2—C3—C4128.86 (16)N5—C26—H26119.00
C3—C4—C5128.60 (16)C27—C26—H26119.00
C4—C5—C6127.32 (15)C26—C27—H27120.00
C5—C6—C7129.30 (15)C28—C27—H27120.00
N1—C6—C5116.61 (14)C28—C29—H29120.00
N1—C6—C7114.08 (13)C30—C29—H29120.00
Pd1—C7—C6108.31 (10)N5—C30—H30119.00
C1—C7—C6126.42 (15)C29—C30—H30119.00
Pd1—C7—C168.07 (9)N6—C31—H31A109.00
N1—C8—C9122.29 (16)N6—C31—H31B109.00
C8—C9—C10120.71 (16)N6—C31—H31C110.00
N2—C10—C11122.04 (14)H31A—C31—H31B110.00
C9—C10—C11115.70 (14)H31A—C31—H31C109.00
N2—C10—C9122.27 (15)H31B—C31—H31C109.00
C10—C11—C12120.87 (14)N6—C32—H32A110.00
N1—C12—C11121.76 (15)N6—C32—H32B109.00
N3—C15—C16179.5 (2)N6—C32—H32C109.00
N4—C17—C18177.8 (17)H32A—C32—H32B109.00
N4A—C17A—C18A174 (4)H32A—C32—H32C110.00
C7—C1—H1119.00H32B—C32—H32C109.00
Pd1—C1—H1119.00C33—C34—H34A109.00
C2—C1—H1119.00C33—C34—H34B109.00
Pd1—C2—H2115.00C33—C34—H34C110.00
C1—C2—H2115.00H34A—C34—H34B109.00
C3—C2—H2115.00H34A—C34—H34C109.00
C2—C3—H3116.00H34B—C34—H34C109.00
C4—C3—H3116.00C35—C36—H36A109.00
C5—C4—H4116.00C35—C36—H36B109.00
C3—C4—H4116.00C35—C36—H36C109.00
C24—N5—C30120.53 (13)H36A—C36—H36B109.00
C24—N5—C26120.95 (13)H36A—C36—H36C109.00
C26—N5—C30118.51 (14)H36B—C36—H36C110.00
C6—C5—H5116.00F1B—B1B—F2B111.1 (5)
C4—C5—H5116.00F1B—B1B—F3B109.6 (6)
C28—N6—C32121.09 (15)F1B—B1B—F4B108.7 (5)
C28—N6—C31120.64 (14)F2B—B1B—F3B112.4 (6)
C31—N6—C32118.23 (15)F2B—B1B—F4B108.1 (5)
C1—C7—H7115.00F3B—B1B—F4B106.9 (5)
C6—C7—H7114.00F5—B2—F6108.5 (6)
Pd1—C7—H7115.00F5—B2—F7114.6 (8)
Pd2—N7—C33170.43 (14)F5—B2—F8106.1 (6)
Pd2—N8—C35174.76 (15)F6—B2—F7108.6 (6)
N1—C8—H8119.00F6—B2—F8108.7 (7)
C9—C8—H8119.00F7—B2—F8110.2 (6)
C10—C9—H9120.00F9—B3—F10108.89 (14)
C8—C9—H9120.00F9—B3—F11110.70 (14)
C10—C11—H11120.00F9—B3—F12109.47 (14)
C12—C11—H11120.00F10—B3—F11109.13 (14)
N1—C12—H12119.00F10—B3—F12108.69 (15)
C11—C12—H12119.00F11—B3—F12109.93 (14)
N2—C13—H13C110.00F13—B4—F14108.68 (14)
H13A—C13—H13B109.00F13—B4—F15111.21 (15)
N2—C13—H13B109.00F13—B4—F16109.82 (14)
H13B—C13—H13C109.00F14—B4—F15110.45 (14)
H13A—C13—H13C109.00F14—B4—F16108.44 (15)
N2—C13—H13A109.00F15—B4—F16108.19 (14)
N2—C14—H14A110.00F1—B1—F2109.1 (7)
H14A—C14—H14B109.00F1—B1—F3113.4 (9)
H14A—C14—H14C109.00F1—B1—F4110.7 (7)
H14B—C14—H14C109.00F2—B1—F3105.8 (8)
N2—C14—H14C109.00F2—B1—F4108.4 (5)
N2—C14—H14B110.00F3—B1—F4109.2 (8)
C15—C16—H16B109.00F1A—B1A—F2A110.3 (16)
C15—C16—H16A109.00F1A—B1A—F3A113.4 (18)
H16B—C16—H16C109.00F1A—B1A—F4A110.0 (17)
H16A—C16—H16C109.00F2A—B1A—F3A105.5 (16)
C15—C16—H16C110.00F2A—B1A—F4A107.8 (14)
H16A—C16—H16B110.00F3A—B1A—F4A109.6 (17)
C17—C18—H18B110.00F5A—B2A—F6A109.2 (14)
H18A—C18—H18C110.00F5A—B2A—F7A118.6 (17)
C17—C18—H18C109.00F5A—B2A—F8A99.6 (15)
H18A—C18—H18B109.00F6A—B2A—F7A111.5 (16)
C17—C18—H18A110.00F6A—B2A—F8A109.7 (15)
H18B—C18—H18C109.00F7A—B2A—F8A107.5 (17)
C17A—C18A—H18F110.00F5B—B2B—F6B109.7 (12)
H18D—C18A—H18F110.00F5B—B2B—F7B120.2 (14)
H18E—C18A—H18F110.00F5B—B2B—F8B103.3 (13)
H18D—C18A—H18E109.00F6B—B2B—F7B112.1 (12)
C17A—C18A—H18D109.00F6B—B2B—F8B100.0 (11)
C17A—C18A—H18E109.00F7B—B2B—F8B109.3 (11)
N3—Pd1—C1—C237.06 (13)C1—C2—C3—C48.1 (3)
N3—Pd1—C1—C7168.81 (9)Pd1—C2—C3—C465.5 (2)
N4—Pd1—C1—C2162.4 (11)C2—C3—C4—C57.8 (3)
N4—Pd1—C1—C730.7 (11)C3—C4—C5—C62.8 (3)
C2—Pd1—C1—C7131.75 (14)C4—C5—C6—N1171.00 (15)
C7—Pd1—C1—C2131.75 (14)C4—C5—C6—C78.4 (3)
N3—Pd1—C2—C1151.97 (10)N1—C6—C7—C1166.06 (14)
N3—Pd1—C2—C383.37 (12)C5—C6—C7—Pd161.29 (19)
C1—Pd1—C2—C3124.66 (16)N1—C6—C7—Pd1118.10 (12)
C7—Pd1—C2—C130.07 (10)C5—C6—C7—C114.6 (3)
C7—Pd1—C2—C394.59 (12)N1—C8—C9—C100.0 (3)
N4—Pd1—C7—C1159.6 (7)C8—C9—C10—N2178.44 (16)
N4—Pd1—C7—C677.7 (8)C8—C9—C10—C111.7 (2)
C1—Pd1—C7—C6122.75 (15)C9—C10—C11—C122.3 (2)
C2—Pd1—C7—C129.81 (10)N2—C10—C11—C12177.81 (15)
C2—Pd1—C7—C692.94 (12)C10—C11—C12—N11.3 (2)
N8—Pd2—C25—C2482.82 (12)C26—N5—C24—C2343.5 (2)
C19—Pd2—C25—C24122.63 (15)C26—N5—C24—C25134.42 (15)
C20—Pd2—C25—C1929.73 (10)C30—N5—C24—C23136.58 (15)
N7—Pd2—C19—C2037.76 (13)C30—N5—C24—C2545.47 (19)
N7—Pd2—C19—C25169.44 (9)C24—N5—C26—C27179.28 (15)
N8—Pd2—C19—C20168.35 (10)C30—N5—C26—C270.6 (2)
N8—Pd2—C19—C2536.67 (13)C24—N5—C30—C29177.64 (15)
C20—Pd2—C19—C25131.68 (14)C26—N5—C30—C292.3 (2)
C25—Pd2—C19—C20131.68 (14)C31—N6—C28—C276.4 (2)
N7—Pd2—C20—C19150.79 (10)C31—N6—C28—C29173.29 (15)
N7—Pd2—C20—C2186.07 (11)C32—N6—C28—C27171.30 (16)
C19—Pd2—C20—C21123.15 (15)C32—N6—C28—C299.1 (2)
C25—Pd2—C20—C1930.15 (9)Pd2—C19—C20—C2195.84 (16)
C25—Pd2—C20—C2193.00 (12)C25—C19—C20—Pd257.40 (14)
N8—Pd2—C25—C19154.56 (10)C25—C19—C20—C2138.4 (2)
C20—Pd2—C25—C2492.90 (12)Pd2—C19—C25—C2497.66 (15)
C8—N1—C6—C7127.97 (15)C20—C19—C25—Pd258.08 (14)
C12—N1—C6—C5127.41 (16)C20—C19—C25—C2439.6 (2)
C8—N1—C6—C551.5 (2)Pd2—C20—C21—C2264.8 (2)
C12—N1—C6—C753.12 (19)C19—C20—C21—C229.7 (3)
C6—N1—C8—C9177.87 (15)C20—C21—C22—C2311.0 (3)
C12—N1—C8—C91.1 (2)C21—C22—C23—C242.6 (3)
C6—N1—C12—C11178.52 (14)C22—C23—C24—N5176.11 (15)
C8—N1—C12—C110.4 (2)C22—C23—C24—C256.3 (3)
C13—N2—C10—C93.6 (2)N5—C24—C25—Pd2119.08 (12)
C13—N2—C10—C11176.59 (16)N5—C24—C25—C19164.83 (14)
C14—N2—C10—C9167.04 (16)C23—C24—C25—Pd263.25 (19)
C14—N2—C10—C1112.8 (2)C23—C24—C25—C1912.8 (3)
Pd1—C1—C2—C392.65 (17)N5—C26—C27—C282.0 (3)
C7—C1—C2—Pd156.84 (14)C26—C27—C28—N6177.48 (16)
C7—C1—C2—C335.8 (3)C26—C27—C28—C292.9 (2)
Pd1—C1—C7—C697.12 (15)N6—C28—C29—C30179.05 (15)
C2—C1—C7—Pd157.10 (14)C27—C28—C29—C301.3 (2)
C2—C1—C7—C640.0 (2)C28—C29—C30—N51.3 (2)
 

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