A halide-free pyridinium-substituted η³-cyclo­hepta­trienide–Pd complex

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.

Computing details

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)

Crystal data

[Pd2Br2(C14H16N2)2](BF4)2·2C2H3N	Z = 1
Mr = 1052.90	F(000) = 516
Triclinic, P1	Dx = 1.890 Mg m^−3
Hall symbol: -P 1	Mo Kα radiation, λ = 0.71073 Å
a = 7.8161 (2) Å	Cell parameters from 9926 reflections
b = 11.3126 (3) Å	θ = 2.7–28.4°
c = 12.2248 (3) Å	µ = 3.21 mm^−1
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) Å^3

Data collection

Bruker APEXII CCD diffractometer	4416 independent reflections
Radiation source: rotating anode FR591	4080 reflections with I > 2σ(I)
MONTEL optic monochromator	Rint = 0.038
Detector resolution: 16 pixels mm^-1	θmax = 27.9°, θmin = 1.9°
phi– and ω–rotation scans	h = −10→10
Absorption correction: multi-scan (SADABS; Bruker, 2012)	k = −14→14
Tmin = 0.615, Tmax = 0.746	l = −16→16
28005 measured reflections

Refinement

Refinement on F^2	186 restraints
Least-squares matrix: full	Hydrogen site location: inferred from neighbouring sites
R[F^2 > 2σ(F^2)] = 0.024	H-atom parameters constrained
wR(F^2) = 0.062	W = 1/[Σ^2(FO^2) + (0.0292P)^2 + 1.1587P] WHERE P = (FO^2 + 2FC^2)/3
S = 1.05	(Δ/σ)max = 0.008
4416 reflections	Δρmax = 0.85 e Å^−3
284 parameters	Δρmin = −0.81 e Å^−3

Special details

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 (Ų)

	x	y	z	Uiso*/Ueq	Occ. (<1)
Pd1	0.30067 (2)	0.42089 (2)	0.36673 (2)	0.0191 (1)
Br1	0.36109 (3)	0.49481 (2)	0.60127 (2)	0.0219 (1)
N1	−0.1818 (3)	0.19750 (19)	0.34633 (19)	0.0215 (5)
F1	0.0333 (8)	0.3623 (4)	0.7921 (6)	0.1043 (18)	0.598 (4)
F2	0.0730 (5)	0.1444 (4)	0.7054 (3)	0.0616 (11)	0.598 (4)
N2	−0.5447 (3)	0.1651 (2)	0.5480 (2)	0.0293 (6)
F3	0.2297 (5)	0.3099 (4)	0.9049 (4)	0.0473 (11)	0.598 (4)
F4	−0.0695 (6)	0.2183 (5)	0.8542 (5)	0.0874 (16)	0.598 (4)
C1	0.0932 (3)	0.3768 (3)	0.2137 (2)	0.0271 (7)
C2	0.2216 (3)	0.3115 (3)	0.1596 (2)	0.0314 (7)
C3	0.2317 (3)	0.1732 (3)	0.1243 (2)	0.0346 (8)
C4	0.1253 (3)	0.0773 (3)	0.1368 (2)	0.0331 (7)
C5	−0.0102 (3)	0.0908 (3)	0.2036 (2)	0.0279 (7)
C6	−0.0516 (3)	0.2081 (2)	0.2770 (2)	0.0223 (6)
C7	0.0114 (3)	0.3442 (2)	0.2959 (2)	0.0231 (6)
C8	−0.1313 (3)	0.2607 (2)	0.4752 (2)	0.0237 (6)
C9	−0.2469 (3)	0.2515 (2)	0.5435 (2)	0.0247 (7)
C10	−0.4280 (3)	0.1748 (2)	0.4822 (2)	0.0247 (7)
C11	−0.4756 (3)	0.1086 (2)	0.3475 (2)	0.0270 (7)
C12	−0.3535 (3)	0.1220 (2)	0.2845 (2)	0.0265 (7)
C13	−0.4925 (4)	0.2370 (3)	0.6865 (3)	0.0335 (8)
C14	−0.7336 (3)	0.0959 (3)	0.4839 (3)	0.0387 (9)
F1A	0.0162 (9)	0.3804 (6)	0.9288 (6)	0.0832 (17)	0.402 (4)
F2A	0.1006 (6)	0.3335 (5)	0.7472 (4)	0.0322 (12)	0.402 (4)
F3A	0.2110 (7)	0.2531 (7)	0.8787 (7)	0.0484 (18)	0.402 (4)
F4A	−0.0811 (7)	0.1740 (5)	0.7718 (7)	0.0658 (17)	0.402 (4)
B1	0.0688 (6)	0.2585 (7)	0.8148 (5)	0.0438 (12)	0.598 (4)
B1A	0.0624 (8)	0.2830 (7)	0.8285 (7)	0.0437 (14)	0.402 (4)
N3	0.6250 (4)	0.1381 (3)	−0.0006 (3)	0.0444 (9)
C15	0.6394 (3)	0.2440 (3)	0.0099 (2)	0.0295 (7)
C16	0.6568 (4)	0.3804 (3)	0.0246 (3)	0.0402 (9)
H1	0.06570	0.45300	0.19900	0.0320*
H2	0.28820	0.35510	0.11850	0.0380*
H3	0.32650	0.14620	0.08730	0.0410*
H4	0.14300	−0.01180	0.09520	0.0400*
H5	−0.07820	0.00940	0.19580	0.0340*
H7	−0.05690	0.41000	0.34200	0.0280*
H8	−0.01130	0.31290	0.51820	0.0280*
H9	−0.20700	0.29660	0.63320	0.0300*
H11	−0.59400	0.05470	0.30150	0.0320*
H12	−0.38850	0.07750	0.19470	0.0320*
H13A	−0.59080	0.21050	0.71780	0.0500*
H13B	−0.46600	0.33550	0.71720	0.0500*
H13C	−0.38580	0.21310	0.71720	0.0500*
H14A	−0.78490	0.14270	0.44060	0.0580*
H14B	−0.79860	0.09720	0.54620	0.0580*
H14C	−0.74370	0.00130	0.42180	0.0580*
H16A	0.75500	0.40160	−0.00930	0.0600*
H16B	0.68230	0.44650	0.11440	0.0600*
H16C	0.54480	0.38490	−0.02160	0.0600*

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
Pd1	0.0125 (1)	0.0242 (1)	0.0152 (1)	0.0028 (1)	0.0005 (1)	0.0067 (1)
Br1	0.0153 (1)	0.0290 (1)	0.0185 (1)	0.0042 (1)	0.0034 (1)	0.0096 (1)
N1	0.0158 (9)	0.0201 (9)	0.0217 (9)	0.0028 (7)	−0.0011 (7)	0.0067 (8)
F1	0.101 (3)	0.048 (2)	0.112 (4)	−0.008 (2)	−0.073 (3)	0.037 (2)
F2	0.0536 (19)	0.0648 (19)	0.0443 (17)	−0.0129 (16)	0.0150 (14)	0.0150 (15)
N2	0.0191 (10)	0.0344 (11)	0.0366 (12)	0.0047 (8)	0.0024 (9)	0.0211 (10)
F3	0.0416 (18)	0.055 (2)	0.042 (2)	0.0040 (17)	−0.0097 (14)	0.0299 (18)
F4	0.047 (2)	0.088 (3)	0.096 (3)	0.0091 (19)	0.045 (2)	0.011 (2)
C1	0.0184 (11)	0.0336 (13)	0.0215 (11)	0.0015 (9)	−0.0058 (9)	0.0119 (10)
C2	0.0218 (11)	0.0472 (15)	0.0151 (11)	0.0023 (11)	−0.0016 (9)	0.0104 (11)
C3	0.0209 (12)	0.0480 (16)	0.0169 (11)	0.0090 (11)	0.0000 (9)	0.0019 (11)
C4	0.0247 (12)	0.0332 (13)	0.0215 (12)	0.0122 (10)	−0.0036 (10)	−0.0018 (10)
C5	0.0220 (11)	0.0246 (11)	0.0235 (12)	0.0050 (9)	−0.0040 (9)	0.0036 (10)
C6	0.0143 (10)	0.0252 (11)	0.0202 (11)	0.0046 (8)	−0.0011 (8)	0.0069 (9)
C7	0.0139 (10)	0.0238 (11)	0.0243 (11)	0.0051 (8)	−0.0009 (8)	0.0073 (9)
C8	0.0181 (10)	0.0219 (10)	0.0227 (11)	0.0021 (9)	−0.0034 (9)	0.0075 (9)
C9	0.0195 (11)	0.0260 (11)	0.0245 (12)	0.0031 (9)	−0.0018 (9)	0.0120 (10)
C10	0.0197 (11)	0.0235 (11)	0.0321 (13)	0.0059 (9)	0.0010 (9)	0.0162 (10)
C11	0.0179 (10)	0.0250 (11)	0.0311 (13)	0.0003 (9)	−0.0042 (9)	0.0128 (10)
C12	0.0196 (11)	0.0246 (11)	0.0245 (12)	0.0015 (9)	−0.0043 (9)	0.0074 (10)
C13	0.0284 (13)	0.0442 (15)	0.0351 (14)	0.0121 (12)	0.0098 (11)	0.0237 (13)
C14	0.0193 (12)	0.0463 (16)	0.0526 (18)	0.0028 (11)	0.0038 (12)	0.0290 (15)
F1A	0.081 (3)	0.065 (3)	0.091 (3)	0.010 (2)	0.052 (3)	0.019 (2)
F2A	0.025 (2)	0.039 (2)	0.029 (2)	0.0054 (16)	−0.0040 (15)	0.0178 (17)
F3A	0.034 (2)	0.071 (4)	0.049 (3)	0.007 (2)	0.002 (2)	0.041 (3)
F4A	0.052 (3)	0.052 (3)	0.077 (3)	−0.009 (2)	−0.019 (3)	0.036 (2)
B1	0.034 (2)	0.047 (2)	0.050 (2)	0.0019 (18)	−0.0023 (18)	0.0300 (18)
B1A	0.037 (2)	0.047 (3)	0.050 (2)	0.004 (2)	0.002 (2)	0.031 (2)
N3	0.0374 (14)	0.0365 (13)	0.0536 (17)	0.0121 (11)	0.0134 (12)	0.0154 (12)
C15	0.0186 (11)	0.0340 (13)	0.0256 (12)	0.0051 (10)	0.0038 (9)	0.0067 (10)
C16	0.0359 (15)	0.0359 (15)	0.0432 (17)	0.0037 (12)	0.0028 (13)	0.0184 (13)

Geometric parameters (Å, º)

Pd1—Br1	2.5392 (3)	C1—H1	1.0000
Pd1—C1	2.074 (2)	F1A—B1A	1.383 (10)
Pd1—C2	2.190 (2)	C2—H2	1.0000
Pd1—C7	2.173 (2)	F2A—B1A	1.399 (10)
Pd1—Br1^i	2.5769 (3)	C3—H3	0.9500
N1—C6	1.453 (3)	F3A—B1A	1.378 (10)
N1—C8	1.364 (3)	C4—H4	0.9500
N1—C12	1.362 (3)	F4A—B1A	1.356 (10)
F1—B1	1.375 (10)	C5—H5	0.9500
N2—C13	1.465 (4)	C7—H7	1.0000
N2—C14	1.462 (4)	C8—H8	0.9500
F2—B1	1.397 (7)	C9—H9	0.9500
N2—C10	1.336 (3)	C11—H11	0.9500
F3—B1	1.374 (7)	C12—H12	0.9500
F4—B1	1.354 (8)	C13—H13B	0.9800
C1—C7	1.425 (4)	C13—H13C	0.9800
C1—C2	1.412 (4)	C13—H13A	0.9800
C2—C3	1.445 (5)	C14—H14B	0.9800
C3—C4	1.349 (5)	C14—H14C	0.9800
C4—C5	1.428 (3)	C14—H14A	0.9800
C5—C6	1.355 (4)	N3—C15	1.133 (5)
C6—C7	1.446 (4)	C15—C16	1.455 (5)
C8—C9	1.352 (3)	C16—H16A	0.9800
C9—C10	1.424 (3)	C16—H16B	0.9800
C10—C11	1.425 (3)	C16—H16C	0.9800
C11—C12	1.354 (3)
Br1—Pd1—C1	140.47 (7)	C3—C4—H4	115.00
Br1—Pd1—C2	166.85 (9)	C5—C4—H4	115.00
Br1—Pd1—C7	104.30 (6)	C4—C5—H5	117.00
Br1—Pd1—Br1^i	88.930 (9)	C6—C5—H5	117.00
C1—Pd1—C2	38.57 (9)	Pd1—C7—H7	114.00
C1—Pd1—C7	39.12 (10)	C1—C7—H7	114.00
Br1^i—Pd1—C1	127.67 (8)	C6—C7—H7	114.00
C2—Pd1—C7	69.33 (9)	N1—C8—H8	119.00
Br1^i—Pd1—C2	98.10 (7)	C9—C8—H8	119.00
Br1^i—Pd1—C7	166.63 (6)	C8—C9—H9	120.00
Pd1—Br1—Pd1^i	91.070 (9)	C10—C9—H9	120.00
C6—N1—C8	119.9 (2)	C10—C11—H11	120.00
C6—N1—C12	121.02 (19)	C12—C11—H11	120.00
C8—N1—C12	119.1 (2)	N1—C12—H12	119.00
C10—N2—C13	121.1 (2)	C11—C12—H12	119.00
C10—N2—C14	120.6 (2)	N2—C13—H13A	109.00
C13—N2—C14	117.9 (2)	N2—C13—H13B	109.00
Pd1—C1—C2	75.20 (14)	N2—C13—H13C	109.00
Pd1—C1—C7	74.21 (14)	H13A—C13—H13B	109.00
C2—C1—C7	122.0 (3)	H13A—C13—H13C	109.00
Pd1—C2—C1	66.23 (12)	H13B—C13—H13C	110.00
Pd1—C2—C3	105.53 (17)	N2—C14—H14A	109.00
C1—C2—C3	127.4 (3)	N2—C14—H14B	109.00
C2—C3—C4	128.9 (2)	N2—C14—H14C	109.00
C3—C4—C5	129.1 (3)	H14A—C14—H14B	110.00
C4—C5—C6	126.5 (3)	H14A—C14—H14C	109.00
N1—C6—C5	116.2 (2)	H14B—C14—H14C	109.00
N1—C6—C7	113.9 (2)	F1—B1—F2	112.5 (5)
C5—C6—C7	129.9 (2)	F1—B1—F3	107.1 (6)
Pd1—C7—C1	66.67 (13)	F1—B1—F4	106.7 (5)
Pd1—C7—C6	113.26 (16)	F2—B1—F3	111.3 (5)
C1—C7—C6	125.2 (2)	F2—B1—F4	106.4 (6)
N1—C8—C9	122.0 (2)	F3—B1—F4	112.9 (5)
C8—C9—C10	120.6 (2)	F1A—B1A—F2A	110.0 (7)
N2—C10—C9	121.5 (2)	F1A—B1A—F3A	107.1 (6)
N2—C10—C11	122.5 (2)	F1A—B1A—F4A	105.2 (6)
C9—C10—C11	116.0 (2)	F2A—B1A—F3A	110.7 (6)
C10—C11—C12	120.6 (2)	F2A—B1A—F4A	112.4 (6)
N1—C12—C11	121.8 (2)	F3A—B1A—F4A	111.2 (7)
Pd1—C1—H1	119.00	N3—C15—C16	179.3 (3)
C2—C1—H1	119.00	C15—C16—H16A	109.00
C7—C1—H1	119.00	C15—C16—H16B	110.00
Pd1—C2—H2	115.00	C15—C16—H16C	109.00
C1—C2—H2	115.00	H16A—C16—H16B	109.00
C3—C2—H2	115.00	H16A—C16—H16C	109.00
C2—C3—H3	115.00	H16B—C16—H16C	109.00
C4—C3—H3	116.00
C1—Pd1—Br1—Pd1^i	−159.65 (15)	C8—N1—C6—C5	114.7 (3)
C7—Pd1—Br1—Pd1^i	−178.04 (7)	C12—N1—C6—C5	−63.5 (3)
Br1^i—Pd1—Br1—Pd1^i	0.00 (3)	C14—N2—C10—C11	−6.1 (4)
Br1—Pd1—C1—C2	−159.12 (15)	C13—N2—C10—C9	2.1 (4)
Br1—Pd1—C1—C7	−29.0 (2)	C14—N2—C10—C9	174.6 (3)
C2—Pd1—C1—C7	130.2 (3)	C13—N2—C10—C11	−178.6 (3)
C7—Pd1—C1—C2	−130.2 (3)	C7—C1—C2—C3	31.7 (4)
Br1^i—Pd1—C1—C2	46.9 (2)	Pd1—C1—C7—C6	−102.8 (2)
Br1^i—Pd1—C1—C7	177.08 (11)	Pd1—C1—C2—C3	91.8 (2)
C1—Pd1—C2—C3	−124.4 (3)	C2—C1—C7—C6	−42.2 (4)
C7—Pd1—C2—C1	31.03 (19)	C2—C1—C7—Pd1	60.7 (2)
C7—Pd1—C2—C3	−93.41 (18)	C7—C1—C2—Pd1	−60.2 (2)
Br1^i—Pd1—C2—C1	−144.26 (18)	Pd1—C2—C3—C4	70.3 (3)
Br1^i—Pd1—C2—C3	91.30 (16)	C1—C2—C3—C4	−1.4 (4)
Br1—Pd1—C7—C1	161.45 (15)	C2—C3—C4—C5	−9.7 (4)
Br1—Pd1—C7—C6	−78.71 (15)	C3—C4—C5—C6	−5.0 (4)
C1—Pd1—C7—C6	119.9 (2)	C4—C5—C6—C7	7.9 (4)
C2—Pd1—C7—C1	−30.62 (18)	C4—C5—C6—N1	−173.5 (2)
C2—Pd1—C7—C6	89.23 (18)	C5—C6—C7—C1	18.8 (4)
Br1—Pd1—Br1^i—Pd1^i	0.00 (3)	N1—C6—C7—Pd1	123.18 (18)
C1—Pd1—Br1^i—Pd1^i	163.76 (11)	N1—C6—C7—C1	−159.8 (2)
C2—Pd1—Br1^i—Pd1^i	−168.85 (9)	C5—C6—C7—Pd1	−58.2 (3)
C12—N1—C6—C7	115.3 (3)	N1—C8—C9—C10	−0.2 (4)
C6—N1—C12—C11	178.6 (2)	C8—C9—C10—N2	−179.6 (2)
C8—N1—C12—C11	0.4 (4)	C8—C9—C10—C11	1.1 (4)
C12—N1—C8—C9	−0.5 (4)	N2—C10—C11—C12	179.5 (3)
C8—N1—C6—C7	−66.5 (3)	C9—C10—C11—C12	−1.2 (4)
C6—N1—C8—C9	−178.7 (2)	C10—C11—C12—N1	0.5 (4)

Symmetry code: (i) −x+1, −y+1, −z+1.

Diacetonitrile{η³-[4-(dimethylamino)pyridinium-1-yl]cycloheptatrienido}palladium(II) bis(tetrafluoroborate) (compound_3)

Crystal data

[Pd(C14H16N2)(C2H3N)2](BF4)2	F(000) = 2288
Mr = 574.39	Dx = 1.698 Mg m^−3
Monoclinic, P21/n	Mo Kα radiation, λ = 0.71073 Å
Hall symbol: -P 2yn	Cell parameters from 9766 reflections
a = 20.361 (3) Å	θ = 2.4–28.4°
b = 8.9068 (11) Å	µ = 0.91 mm^−1
c = 24.876 (3) Å	T = 123 K
β = 95.035 (5)°	Fragment, red
V = 4493.9 (10) Å^3	0.31 × 0.25 × 0.19 mm
Z = 8

Data collection

Bruker APEXII CCD diffractometer	10714 independent reflections
Radiation source: rotating anode FR591	10239 reflections with i > 2σ(i)
MONTEL optic monochromator	Rint = 0.046
Detector resolution: 16 pixels mm^-1	θmax = 27.9°, θmin = 2.0°
phi– and ω–rotation scans	h = −26→26
Absorption correction: multi-scan (SADABS; Bruker, 2012)	k = −11→11
Tmin = 0.704, Tmax = 0.746	l = −32→32
134195 measured reflections

Refinement

Refinement on F^2	917 restraints
Least-squares matrix: full	Hydrogen site location: inferred from neighbouring sites
R[F^2 > 2σ(F^2)] = 0.022	H-atom parameters constrained
wR(F^2) = 0.059	W = 1/[Σ^2(FO^2) + (0.0268P)^2 + 3.7858P] WHERE P = (FO^2 + 2FC^2)/3
S = 1.05	(Δ/σ)max = 0.013
10714 reflections	Δρmax = 1.00 e Å^−3
818 parameters	Δρmin = −0.41 e Å^−3

Special details

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 (Ų)

	x	y	z	Uiso*/Ueq	Occ. (<1)
Pd1	0.21054 (2)	0.15212 (2)	0.50367 (2)	0.0191 (1)
Pd2	0.47237 (2)	0.99683 (2)	0.26150 (2)	0.0192 (1)
N1	0.28462 (7)	0.37054 (15)	0.38277 (5)	0.0201 (3)
N2	0.45442 (7)	0.47785 (16)	0.31091 (6)	0.0262 (4)
N3	0.18291 (7)	0.13866 (18)	0.58380 (6)	0.0284 (4)
N4	0.3107 (5)	0.162 (3)	0.5319 (9)	0.0267 (18)	0.67 (3)
N4A	0.3124 (10)	0.155 (7)	0.5262 (19)	0.026 (3)	0.33 (3)
C1	0.15368 (8)	0.11283 (19)	0.43092 (6)	0.0225 (4)
C2	0.11186 (8)	0.1833 (2)	0.46568 (7)	0.0242 (4)
C3	0.09875 (8)	0.3422 (2)	0.47017 (7)	0.0254 (5)
C4	0.12843 (8)	0.4595 (2)	0.44706 (7)	0.0251 (5)
C5	0.18557 (8)	0.45818 (18)	0.41706 (6)	0.0221 (4)
C6	0.22387 (8)	0.33879 (17)	0.40720 (6)	0.0194 (4)
C7	0.21356 (8)	0.18057 (17)	0.41799 (6)	0.0199 (4)
C8	0.32742 (8)	0.47605 (19)	0.40493 (7)	0.0253 (4)
C9	0.38356 (9)	0.51289 (19)	0.38269 (7)	0.0273 (5)
C10	0.40036 (8)	0.44189 (17)	0.33453 (6)	0.0216 (4)
C11	0.35562 (8)	0.32930 (18)	0.31316 (6)	0.0224 (4)
C12	0.29969 (8)	0.29820 (18)	0.33704 (6)	0.0216 (4)
C13	0.49808 (10)	0.5987 (2)	0.33128 (10)	0.0417 (6)
C14	0.47898 (10)	0.3859 (2)	0.26857 (8)	0.0341 (6)
C15	0.16432 (8)	0.1362 (2)	0.62530 (7)	0.0285 (5)
C16	0.14071 (10)	0.1320 (3)	0.67886 (8)	0.0432 (7)
C17	0.3640 (3)	0.1541 (11)	0.5505 (4)	0.0301 (15)	0.67 (3)
C17A	0.3645 (7)	0.190 (2)	0.5423 (8)	0.031 (3)	0.33 (3)
C18	0.4318 (3)	0.1503 (15)	0.5744 (3)	0.056 (2)	0.67 (3)
C18A	0.4329 (6)	0.217 (3)	0.5621 (7)	0.059 (4)	0.33 (3)
F1B	0.6315 (3)	0.6970 (9)	0.2438 (3)	0.0519 (16)	0.521 (3)
F2B	0.73598 (16)	0.6595 (6)	0.28235 (19)	0.0707 (15)	0.521 (3)
F3B	0.6522 (5)	0.7241 (11)	0.3340 (3)	0.0418 (14)	0.521 (3)
F4B	0.65541 (19)	0.4960 (3)	0.29721 (13)	0.0429 (9)	0.521 (3)
N5	0.56049 (7)	0.83766 (14)	0.13628 (5)	0.0203 (3)
N6	0.73417 (7)	0.85281 (16)	0.06120 (6)	0.0262 (4)
N7	0.44145 (7)	0.98699 (17)	0.34011 (6)	0.0268 (4)
N8	0.57223 (7)	1.04190 (17)	0.28822 (6)	0.0266 (4)
C19	0.41348 (8)	1.02664 (19)	0.18934 (6)	0.0230 (4)
C20	0.37674 (8)	0.9341 (2)	0.22164 (6)	0.0253 (4)
C21	0.37317 (8)	0.7720 (2)	0.22034 (7)	0.0275 (5)
C22	0.41027 (9)	0.6749 (2)	0.19379 (7)	0.0275 (5)
C23	0.46901 (8)	0.70333 (18)	0.16734 (6)	0.0239 (4)
C24	0.49909 (8)	0.83689 (17)	0.16155 (6)	0.0195 (4)
C25	0.47739 (8)	0.98625 (17)	0.17564 (6)	0.0202 (4)
C26	0.56776 (8)	0.75415 (19)	0.09121 (6)	0.0248 (4)
C27	0.62468 (8)	0.75438 (19)	0.06648 (7)	0.0259 (4)
C28	0.67848 (8)	0.84626 (17)	0.08598 (6)	0.0224 (4)
C29	0.67006 (8)	0.93037 (19)	0.13350 (7)	0.0252 (5)
C30	0.61240 (8)	0.92242 (18)	0.15708 (6)	0.0237 (4)
C31	0.74424 (10)	0.7531 (2)	0.01597 (7)	0.0306 (5)
C32	0.78523 (10)	0.9630 (2)	0.07714 (9)	0.0392 (6)
C33	0.41695 (8)	0.9904 (2)	0.37920 (7)	0.0268 (5)
C34	0.38503 (10)	0.9955 (3)	0.42897 (8)	0.0420 (7)
C35	0.62405 (9)	1.0683 (2)	0.30627 (7)	0.0321 (5)
C36	0.69073 (11)	1.1033 (4)	0.32916 (11)	0.0616 (9)
F5	0.5862 (4)	0.3292 (11)	0.4958 (3)	0.0661 (19)	0.587 (3)
F6	0.6084 (2)	0.1690 (6)	0.4310 (2)	0.0677 (13)	0.587 (3)
F7	0.5339 (3)	0.3455 (7)	0.4116 (2)	0.123 (2)	0.587 (3)
F8	0.5119 (3)	0.1623 (7)	0.4681 (2)	0.0740 (18)	0.587 (3)
B1B	0.6695 (3)	0.6472 (6)	0.2891 (2)	0.0329 (14)	0.521 (3)
F9	0.51929 (7)	0.43753 (13)	0.06427 (6)	0.0479 (4)
F10	0.48138 (7)	0.33859 (13)	0.13905 (4)	0.0401 (4)
F11	0.51912 (6)	0.18387 (12)	0.07660 (5)	0.0377 (3)
F12	0.42287 (6)	0.31017 (14)	0.05854 (6)	0.0484 (4)
B2	0.5597 (3)	0.2559 (10)	0.4510 (3)	0.0510 (14)	0.587 (3)
F13	0.27015 (7)	0.94643 (14)	0.31657 (5)	0.0446 (4)
F14	0.24608 (7)	0.80656 (14)	0.38777 (4)	0.0428 (4)
F15	0.25055 (7)	0.69590 (14)	0.30576 (6)	0.0460 (4)
F16	0.16742 (6)	0.85119 (14)	0.32018 (6)	0.0442 (4)
F1	0.6161 (3)	0.6763 (12)	0.2480 (4)	0.0293 (16)	0.365 (3)
F2	0.70693 (19)	0.8218 (5)	0.26255 (16)	0.0485 (11)	0.365 (3)
F3	0.6611 (8)	0.7349 (17)	0.3337 (4)	0.050 (3)	0.365 (3)
B3	0.48595 (9)	0.3172 (2)	0.08425 (7)	0.0215 (5)
F4	0.7138 (3)	0.5741 (7)	0.28199 (18)	0.0531 (16)	0.365 (3)
F1A	0.6140 (8)	0.693 (3)	0.2577 (10)	0.038 (4)	0.113 (3)
F2A	0.7245 (7)	0.730 (2)	0.2606 (6)	0.059 (3)	0.113 (3)
F3A	0.6782 (12)	0.735 (3)	0.3372 (8)	0.046 (3)	0.113 (3)
B4	0.23418 (9)	0.8247 (2)	0.33222 (7)	0.0213 (5)
F4A	0.6854 (9)	0.5151 (17)	0.2925 (7)	0.041 (3)	0.113 (3)
B1	0.6729 (3)	0.6995 (9)	0.2815 (3)	0.0323 (17)	0.365 (3)
F5A	0.5687 (8)	0.4531 (16)	0.4610 (7)	0.073 (3)	0.121 (3)
F6A	0.4919 (6)	0.2806 (17)	0.4348 (6)	0.063 (3)	0.121 (3)
F7A	0.5986 (10)	0.211 (3)	0.4379 (9)	0.079 (4)	0.121 (3)
F8A	0.5571 (9)	0.272 (2)	0.5134 (5)	0.085 (4)	0.121 (3)
B1A	0.6737 (7)	0.6685 (18)	0.2870 (7)	0.039 (2)	0.113 (3)
F5B	0.5942 (9)	0.304 (2)	0.5003 (5)	0.064 (3)	0.292 (3)
F6B	0.5944 (5)	0.2332 (12)	0.4139 (4)	0.087 (3)	0.292 (3)
F7B	0.4995 (5)	0.2058 (14)	0.4532 (4)	0.073 (3)	0.292 (3)
F8B	0.5425 (4)	0.4277 (10)	0.4353 (4)	0.082 (3)	0.292 (3)
B2A	0.5554 (8)	0.3026 (18)	0.4588 (7)	0.065 (3)	0.121 (3)
B2B	0.5559 (6)	0.2826 (16)	0.4534 (6)	0.059 (2)	0.292 (3)
H1	0.14420	0.00680	0.41950	0.0270*
H2	0.07780	0.11630	0.47950	0.0290*
H3	0.06470	0.36820	0.49230	0.0300*
H4	0.10880	0.55500	0.45130	0.0300*
H5	0.19790	0.55160	0.40250	0.0260*
H7	0.24450	0.11120	0.40110	0.0240*
H8	0.31750	0.52530	0.43710	0.0300*
H9	0.41210	0.58700	0.39940	0.0330*
H11	0.36500	0.27530	0.28180	0.0270*
H12	0.27030	0.22410	0.32150	0.0260*
H13A	0.52730	0.56200	0.36190	0.0630*
H13B	0.47170	0.68260	0.34310	0.0630*
H13C	0.52460	0.63290	0.30260	0.0630*
H14A	0.49660	0.29150	0.28410	0.0510*
H14B	0.51400	0.44000	0.25210	0.0510*
H14C	0.44290	0.36420	0.24100	0.0510*
H16A	0.17390	0.17650	0.70500	0.0650*
H16B	0.13280	0.02760	0.68890	0.0650*
H16C	0.09950	0.18900	0.67870	0.0650*
H18A	0.45770	0.22690	0.55740	0.0840*	0.67 (3)
H18B	0.45080	0.05100	0.56870	0.0840*	0.67 (3)
H18C	0.43270	0.17030	0.61320	0.0840*	0.67 (3)
H18D	0.46180	0.15660	0.54110	0.0870*	0.33 (3)
H18E	0.43960	0.18760	0.60020	0.0870*	0.33 (3)
H18F	0.44340	0.32340	0.55840	0.0870*	0.33 (3)
H19	0.39650	1.12950	0.17980	0.0280*
H20	0.33820	0.98450	0.23630	0.0300*
H21	0.34080	0.72790	0.24060	0.0330*
H22	0.39530	0.57390	0.19250	0.0330*
H23	0.48890	0.61860	0.15220	0.0290*
H25	0.50270	1.07010	0.16040	0.0240*
H26	0.53200	0.69400	0.07670	0.0300*
H27	0.62850	0.69240	0.03580	0.0310*
H29	0.70480	0.99230	0.14880	0.0300*
H30	0.60810	0.97790	0.18920	0.0280*
H31A	0.71230	0.77740	−0.01450	0.0460*
H31B	0.73820	0.64870	0.02690	0.0460*
H31C	0.78900	0.76630	0.00520	0.0460*
H32A	0.81610	0.96960	0.04920	0.0590*
H32B	0.80900	0.93210	0.11130	0.0590*
H32C	0.76480	1.06130	0.08170	0.0590*
H34A	0.37770	1.10040	0.43880	0.0630*
H34B	0.41320	0.94650	0.45780	0.0630*
H34C	0.34260	0.94320	0.42400	0.0630*
H36A	0.71610	1.14490	0.30100	0.0920*
H36B	0.71210	1.01150	0.34360	0.0920*
H36C	0.68870	1.17690	0.35820	0.0920*

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
Pd1	0.0180 (1)	0.0203 (1)	0.0186 (1)	0.0008 (1)	−0.0013 (1)	0.0027 (1)
Pd2	0.0195 (1)	0.0214 (1)	0.0163 (1)	0.0019 (1)	−0.0010 (1)	−0.0020 (1)
N1	0.0218 (6)	0.0189 (6)	0.0198 (6)	−0.0008 (5)	0.0022 (5)	−0.0005 (5)
N2	0.0249 (7)	0.0190 (6)	0.0356 (8)	−0.0018 (5)	0.0073 (6)	−0.0018 (6)
N3	0.0239 (7)	0.0354 (8)	0.0252 (7)	0.0005 (6)	−0.0016 (6)	0.0056 (6)
N4	0.0236 (18)	0.036 (3)	0.020 (4)	0.0063 (18)	−0.0004 (17)	−0.007 (3)
N4A	0.023 (3)	0.037 (5)	0.018 (6)	0.007 (3)	0.000 (3)	−0.010 (4)
C1	0.0238 (7)	0.0225 (7)	0.0201 (7)	−0.0028 (6)	−0.0046 (6)	0.0021 (6)
C2	0.0175 (7)	0.0316 (8)	0.0226 (7)	−0.0024 (6)	−0.0032 (6)	0.0048 (6)
C3	0.0179 (7)	0.0351 (9)	0.0229 (8)	0.0036 (6)	−0.0002 (6)	0.0004 (6)
C4	0.0234 (8)	0.0255 (8)	0.0257 (8)	0.0073 (6)	−0.0013 (6)	−0.0005 (6)
C5	0.0254 (7)	0.0194 (7)	0.0209 (7)	0.0015 (6)	−0.0009 (6)	0.0024 (6)
C6	0.0208 (7)	0.0212 (7)	0.0159 (6)	−0.0002 (6)	0.0002 (5)	0.0009 (5)
C7	0.0223 (7)	0.0195 (7)	0.0177 (7)	0.0006 (6)	0.0002 (5)	0.0003 (5)
C8	0.0287 (8)	0.0248 (8)	0.0224 (7)	−0.0028 (6)	0.0015 (6)	−0.0072 (6)
C9	0.0271 (8)	0.0244 (8)	0.0303 (9)	−0.0057 (6)	0.0021 (7)	−0.0067 (6)
C10	0.0219 (7)	0.0171 (7)	0.0258 (8)	0.0013 (6)	0.0019 (6)	0.0015 (6)
C11	0.0256 (8)	0.0201 (7)	0.0217 (7)	0.0007 (6)	0.0035 (6)	−0.0026 (6)
C12	0.0245 (7)	0.0193 (7)	0.0206 (7)	−0.0018 (6)	0.0001 (6)	−0.0030 (6)
C13	0.0293 (9)	0.0307 (10)	0.0663 (14)	−0.0100 (8)	0.0116 (9)	−0.0112 (9)
C14	0.0358 (10)	0.0227 (8)	0.0467 (11)	0.0010 (7)	0.0198 (8)	−0.0024 (8)
C15	0.0220 (8)	0.0362 (9)	0.0267 (8)	0.0008 (7)	−0.0010 (6)	0.0069 (7)
C16	0.0356 (10)	0.0689 (15)	0.0258 (9)	0.0005 (10)	0.0068 (8)	0.0097 (9)
C17	0.0272 (16)	0.041 (3)	0.021 (3)	0.0093 (17)	−0.0032 (14)	−0.008 (2)
C17A	0.025 (3)	0.044 (5)	0.022 (5)	0.008 (3)	−0.002 (3)	−0.012 (4)
C18	0.0275 (18)	0.090 (5)	0.048 (3)	0.016 (3)	−0.0167 (18)	−0.030 (3)
C18A	0.025 (3)	0.096 (9)	0.052 (6)	0.010 (6)	−0.012 (4)	−0.036 (6)
F1B	0.063 (3)	0.055 (3)	0.036 (2)	0.010 (3)	−0.005 (2)	0.0148 (17)
F2B	0.0352 (16)	0.084 (3)	0.094 (3)	−0.0032 (17)	0.0127 (16)	0.017 (2)
F3B	0.042 (2)	0.048 (3)	0.036 (2)	0.002 (2)	0.007 (2)	−0.011 (2)
F4B	0.060 (2)	0.0363 (13)	0.0322 (13)	−0.0008 (13)	0.0037 (15)	0.0024 (9)
N5	0.0244 (6)	0.0189 (6)	0.0174 (6)	0.0007 (5)	0.0003 (5)	−0.0021 (5)
N6	0.0318 (7)	0.0223 (7)	0.0255 (7)	0.0008 (6)	0.0077 (6)	−0.0024 (5)
N7	0.0244 (7)	0.0341 (8)	0.0211 (7)	0.0051 (6)	−0.0017 (5)	−0.0021 (5)
N8	0.0245 (7)	0.0306 (7)	0.0242 (7)	0.0053 (6)	−0.0011 (5)	−0.0060 (6)
C19	0.0251 (8)	0.0248 (8)	0.0180 (7)	0.0038 (6)	−0.0048 (6)	−0.0014 (6)
C20	0.0191 (7)	0.0344 (9)	0.0215 (7)	0.0010 (6)	−0.0034 (6)	−0.0019 (6)
C21	0.0230 (8)	0.0346 (9)	0.0238 (8)	−0.0070 (7)	−0.0033 (6)	0.0036 (7)
C22	0.0300 (8)	0.0242 (8)	0.0270 (8)	−0.0083 (7)	−0.0055 (7)	0.0034 (6)
C23	0.0293 (8)	0.0194 (7)	0.0222 (7)	−0.0001 (6)	−0.0027 (6)	−0.0019 (6)
C24	0.0234 (7)	0.0198 (7)	0.0149 (6)	0.0010 (6)	−0.0013 (5)	−0.0004 (5)
C25	0.0255 (8)	0.0182 (7)	0.0164 (7)	0.0006 (6)	−0.0007 (6)	0.0008 (5)
C26	0.0278 (8)	0.0237 (8)	0.0220 (7)	0.0017 (6)	−0.0032 (6)	−0.0074 (6)
C27	0.0304 (8)	0.0258 (8)	0.0210 (7)	0.0048 (7)	−0.0006 (6)	−0.0075 (6)
C28	0.0289 (8)	0.0192 (7)	0.0193 (7)	0.0032 (6)	0.0026 (6)	0.0010 (6)
C29	0.0284 (8)	0.0234 (8)	0.0239 (8)	−0.0041 (6)	0.0035 (6)	−0.0055 (6)
C30	0.0298 (8)	0.0224 (7)	0.0189 (7)	−0.0033 (6)	0.0024 (6)	−0.0054 (6)
C31	0.0377 (9)	0.0280 (9)	0.0275 (8)	0.0064 (7)	0.0106 (7)	−0.0029 (7)
C32	0.0410 (11)	0.0304 (9)	0.0489 (12)	−0.0094 (8)	0.0197 (9)	−0.0096 (8)
C33	0.0212 (7)	0.0360 (9)	0.0223 (8)	0.0064 (6)	−0.0035 (6)	−0.0009 (6)
C34	0.0279 (9)	0.0744 (16)	0.0243 (9)	0.0045 (9)	0.0059 (7)	−0.0001 (9)
C35	0.0249 (8)	0.0445 (11)	0.0267 (8)	0.0042 (7)	0.0018 (7)	−0.0089 (8)
C36	0.0241 (10)	0.107 (2)	0.0523 (14)	−0.0029 (12)	−0.0053 (9)	−0.0278 (15)
F5	0.049 (3)	0.076 (4)	0.074 (3)	0.004 (2)	0.010 (2)	−0.025 (3)
F6	0.0441 (17)	0.092 (3)	0.068 (2)	0.0084 (18)	0.0108 (15)	−0.022 (2)
F7	0.127 (4)	0.138 (4)	0.097 (3)	0.026 (3)	−0.027 (3)	0.060 (3)
F8	0.053 (2)	0.108 (4)	0.062 (3)	−0.026 (2)	0.0102 (17)	0.007 (2)
B1B	0.030 (2)	0.041 (3)	0.027 (2)	0.003 (2)	−0.0006 (17)	−0.001 (2)
F9	0.0530 (7)	0.0267 (6)	0.0678 (9)	−0.0032 (5)	0.0262 (6)	0.0133 (6)
F10	0.0623 (8)	0.0333 (6)	0.0250 (5)	0.0031 (5)	0.0054 (5)	−0.0052 (4)
F11	0.0484 (7)	0.0251 (5)	0.0432 (6)	0.0143 (5)	0.0240 (5)	0.0078 (5)
F12	0.0412 (7)	0.0348 (6)	0.0641 (8)	0.0029 (5)	−0.0241 (6)	−0.0128 (6)
B2	0.030 (2)	0.079 (3)	0.045 (2)	0.013 (2)	0.0092 (19)	0.020 (2)
F13	0.0566 (8)	0.0366 (6)	0.0431 (7)	−0.0223 (6)	0.0184 (6)	−0.0005 (5)
F14	0.0562 (7)	0.0450 (7)	0.0260 (5)	−0.0077 (6)	−0.0026 (5)	0.0072 (5)
F15	0.0514 (7)	0.0301 (6)	0.0581 (8)	0.0058 (5)	0.0135 (6)	−0.0144 (6)
F16	0.0255 (5)	0.0464 (7)	0.0596 (8)	0.0069 (5)	−0.0021 (5)	0.0007 (6)
F1	0.024 (2)	0.042 (3)	0.022 (3)	−0.0059 (18)	0.0034 (18)	−0.002 (2)
F2	0.0375 (19)	0.057 (2)	0.051 (2)	−0.0186 (18)	0.0044 (16)	0.0041 (18)
F3	0.062 (7)	0.057 (5)	0.029 (3)	0.021 (5)	−0.013 (3)	−0.011 (3)
B3	0.0240 (8)	0.0175 (8)	0.0231 (8)	0.0004 (6)	0.0024 (6)	0.0000 (6)
F4	0.052 (3)	0.062 (3)	0.043 (2)	0.028 (2)	−0.008 (2)	−0.006 (2)
F1A	0.038 (6)	0.050 (7)	0.024 (7)	0.003 (6)	−0.003 (5)	−0.002 (6)
F2A	0.037 (5)	0.075 (7)	0.064 (6)	−0.003 (5)	0.007 (5)	0.019 (6)
F3A	0.048 (7)	0.052 (6)	0.036 (5)	0.007 (6)	−0.015 (5)	−0.007 (5)
B4	0.0220 (8)	0.0188 (8)	0.0235 (8)	−0.0014 (6)	0.0040 (6)	−0.0001 (6)
F4A	0.042 (7)	0.042 (5)	0.037 (6)	0.012 (5)	−0.005 (6)	−0.003 (4)
B1	0.028 (3)	0.043 (3)	0.026 (3)	0.004 (3)	0.003 (2)	0.002 (3)
F5A	0.055 (6)	0.084 (5)	0.079 (7)	−0.004 (5)	0.007 (5)	0.000 (5)
F6A	0.049 (5)	0.062 (6)	0.074 (6)	0.007 (5)	−0.015 (5)	0.024 (5)
F7A	0.060 (6)	0.087 (7)	0.089 (7)	0.002 (6)	0.009 (6)	−0.004 (6)
F8A	0.086 (7)	0.099 (7)	0.067 (5)	0.003 (6)	−0.005 (5)	0.006 (5)
B1A	0.035 (4)	0.048 (4)	0.033 (4)	0.002 (4)	0.000 (4)	0.000 (4)
F5B	0.054 (5)	0.079 (6)	0.058 (4)	0.014 (4)	0.004 (3)	0.000 (4)
F6B	0.075 (5)	0.107 (6)	0.086 (5)	−0.040 (4)	0.045 (4)	−0.049 (4)
F7B	0.064 (5)	0.090 (6)	0.067 (6)	−0.032 (4)	0.024 (4)	−0.018 (4)
F8B	0.063 (4)	0.086 (4)	0.097 (5)	0.013 (3)	0.002 (4)	0.051 (4)
B2A	0.048 (4)	0.084 (5)	0.065 (4)	−0.001 (4)	0.009 (4)	0.011 (5)
B2B	0.042 (4)	0.079 (4)	0.056 (4)	0.001 (4)	0.012 (3)	0.017 (4)

Geometric parameters (Å, º)

Pd1—N3	2.1216 (16)	C18—H18B	0.9800
Pd1—N4	2.100 (12)	C18A—H18F	0.9800
Pd1—C1	2.0905 (16)	C18A—H18E	0.9800
Pd1—C2	2.1619 (17)	C18A—H18D	0.9800
Pd1—C7	2.1526 (16)	C19—C25	1.420 (2)
Pd1—N4A	2.10 (2)	C19—C20	1.411 (2)
Pd2—N8	2.1213 (15)	C20—C21	1.446 (3)
Pd2—C19	2.0863 (16)	C21—C22	1.357 (2)
Pd2—N7	2.1081 (16)	C22—C23	1.437 (2)
Pd2—C25	2.1493 (16)	C23—C24	1.352 (2)
Pd2—C20	2.1789 (17)	C24—C25	1.454 (2)
N1—C8	1.365 (2)	C26—C27	1.359 (2)
N1—C6	1.453 (2)	C27—C28	1.418 (2)
N1—C12	1.366 (2)	C28—C29	1.423 (2)
N2—C10	1.332 (2)	C29—C30	1.360 (2)
N2—C13	1.458 (2)	C33—C34	1.449 (3)
N2—C14	1.457 (2)	C35—C36	1.459 (3)
N3—C15	1.131 (2)	F5—B2	1.362 (11)
N4—C17	1.144 (15)	F6—B2	1.384 (9)
N4A—C17A	1.14 (3)	F7—B2	1.335 (10)
C1—C7	1.422 (2)	F8—B2	1.377 (10)
C1—C2	1.413 (2)	C19—H19	1.0000
C2—C3	1.446 (3)	C20—H20	1.0000
C3—C4	1.360 (2)	C21—H21	0.9500
C4—C5	1.436 (2)	C22—H22	0.9500
C5—C6	1.354 (2)	C23—H23	0.9500
C6—C7	1.453 (2)	C25—H25	1.0000
C8—C9	1.353 (2)	C26—H26	0.9500
C9—C10	1.423 (2)	C27—H27	0.9500
C10—C11	1.426 (2)	C29—H29	0.9500
C11—C12	1.358 (2)	C30—H30	0.9500
C15—C16	1.456 (3)	C31—H31A	0.9800
C17—C18	1.455 (9)	C31—H31B	0.9800
C17A—C18A	1.46 (2)	C31—H31C	0.9800
C1—H1	1.0000	C32—H32A	0.9800
F1B—B1B	1.383 (9)	C32—H32C	0.9800
C2—H2	1.0000	C32—H32B	0.9800
F2B—B1B	1.383 (7)	C34—H34B	0.9800
C3—H3	0.9500	C34—H34C	0.9800
F3B—B1B	1.382 (10)	C34—H34A	0.9800
C4—H4	0.9500	C36—H36B	0.9800
F4B—B1B	1.395 (6)	C36—H36C	0.9800
N5—C26	1.364 (2)	C36—H36A	0.9800
N5—C24	1.448 (2)	F9—B3	1.384 (2)
C5—H5	0.9500	F10—B3	1.388 (2)
N5—C30	1.363 (2)	F11—B3	1.388 (2)
N6—C32	1.459 (2)	F12—B3	1.385 (2)
N6—C28	1.339 (2)	F13—B4	1.383 (2)
N6—C31	1.462 (2)	F14—B4	1.391 (2)
C7—H7	1.0000	F15—B4	1.378 (2)
N7—C33	1.132 (2)	F16—B4	1.386 (2)
N8—C35	1.135 (2)	F1—B1	1.380 (10)
C8—H8	0.9500	F2—B1	1.395 (9)
C9—H9	0.9500	F3—B1	1.378 (13)
C11—H11	0.9500	F4—B1	1.393 (10)
C12—H12	0.9500	F1A—B1A	1.38 (2)
C13—H13C	0.9800	F2A—B1A	1.39 (2)
C13—H13B	0.9800	F3A—B1A	1.38 (3)
C13—H13A	0.9800	F4A—B1A	1.39 (2)
C14—H14A	0.9800	F5A—B2A	1.37 (2)
C14—H14C	0.9800	F6A—B2A	1.39 (2)
C14—H14B	0.9800	F7A—B2A	1.34 (3)
C16—H16A	0.9800	F8A—B2A	1.38 (2)
C16—H16B	0.9800	F5B—B2B	1.36 (2)
C16—H16C	0.9800	F6B—B2B	1.382 (17)
C18—H18A	0.9800	F7B—B2B	1.336 (17)
C18—H18C	0.9800	F8B—B2B	1.388 (17)
N3—Pd1—N4	91.0 (6)	Pd2—C19—C20	74.28 (9)
N3—Pd1—C1	129.16 (6)	Pd2—C19—C25	72.82 (9)
N3—Pd1—C2	96.03 (6)	C20—C19—C25	122.11 (15)
N3—Pd1—C7	165.91 (6)	Pd2—C20—C19	67.17 (9)
N3—Pd1—N4A	95.0 (12)	Pd2—C20—C21	107.90 (11)
N4—Pd1—C1	138.1 (6)	C19—C20—C21	126.79 (15)
N4—Pd1—C2	168.2 (7)	C20—C21—C22	128.18 (16)
N4—Pd1—C7	102.4 (6)	C21—C22—C23	129.16 (16)
C1—Pd1—C2	38.76 (6)	C22—C23—C24	127.37 (15)
C1—Pd1—C7	39.13 (6)	N5—C24—C23	117.85 (14)
N4A—Pd1—C1	133.8 (13)	N5—C24—C25	113.11 (13)
C2—Pd1—C7	70.02 (6)	C23—C24—C25	129.01 (15)
N4A—Pd1—C2	166.7 (15)	Pd2—C25—C19	68.03 (9)
N4A—Pd1—C7	98.6 (12)	Pd2—C25—C24	108.76 (10)
C19—Pd2—C20	38.55 (6)	C19—C25—C24	126.42 (15)
C19—Pd2—C25	39.14 (6)	N5—C26—C27	121.98 (15)
C20—Pd2—C25	69.82 (6)	C26—C27—C28	120.65 (15)
N7—Pd2—C19	127.41 (6)	N6—C28—C27	121.85 (14)
N7—Pd2—C20	94.81 (6)	N6—C28—C29	121.90 (15)
N7—Pd2—C25	164.60 (6)	C27—C28—C29	116.25 (15)
N8—Pd2—C19	135.09 (6)	C28—C29—C30	120.18 (15)
N8—Pd2—C20	169.99 (6)	N5—C30—C29	122.35 (14)
N8—Pd2—C25	101.06 (6)	N7—C33—C34	179.44 (19)
N7—Pd2—N8	94.20 (6)	N8—C35—C36	179.5 (2)
C8—N1—C12	118.64 (14)	Pd2—C19—H19	119.00
C6—N1—C12	121.22 (13)	C20—C19—H19	119.00
C6—N1—C8	120.13 (13)	C25—C19—H19	119.00
C13—N2—C14	115.38 (15)	Pd2—C20—H20	115.00
C10—N2—C14	122.23 (14)	C19—C20—H20	115.00
C10—N2—C13	121.77 (15)	C21—C20—H20	115.00
Pd1—N3—C15	175.34 (14)	C20—C21—H21	116.00
Pd1—N4—C17	173 (2)	C22—C21—H21	116.00
Pd1—N4A—C17A	164 (4)	C21—C22—H22	115.00
Pd1—C1—C2	73.35 (9)	C23—C22—H22	115.00
Pd1—C1—C7	72.79 (9)	C22—C23—H23	116.00
C2—C1—C7	121.64 (15)	C24—C23—H23	116.00
Pd1—C2—C3	105.23 (11)	Pd2—C25—H25	115.00
Pd1—C2—C1	67.89 (9)	C19—C25—H25	115.00
C1—C2—C3	127.39 (16)	C24—C25—H25	114.00
C2—C3—C4	128.86 (16)	N5—C26—H26	119.00
C3—C4—C5	128.60 (16)	C27—C26—H26	119.00
C4—C5—C6	127.32 (15)	C26—C27—H27	120.00
C5—C6—C7	129.30 (15)	C28—C27—H27	120.00
N1—C6—C5	116.61 (14)	C28—C29—H29	120.00
N1—C6—C7	114.08 (13)	C30—C29—H29	120.00
Pd1—C7—C6	108.31 (10)	N5—C30—H30	119.00
C1—C7—C6	126.42 (15)	C29—C30—H30	119.00
Pd1—C7—C1	68.07 (9)	N6—C31—H31A	109.00
N1—C8—C9	122.29 (16)	N6—C31—H31B	109.00
C8—C9—C10	120.71 (16)	N6—C31—H31C	110.00
N2—C10—C11	122.04 (14)	H31A—C31—H31B	110.00
C9—C10—C11	115.70 (14)	H31A—C31—H31C	109.00
N2—C10—C9	122.27 (15)	H31B—C31—H31C	109.00
C10—C11—C12	120.87 (14)	N6—C32—H32A	110.00
N1—C12—C11	121.76 (15)	N6—C32—H32B	109.00
N3—C15—C16	179.5 (2)	N6—C32—H32C	109.00
N4—C17—C18	177.8 (17)	H32A—C32—H32B	109.00
N4A—C17A—C18A	174 (4)	H32A—C32—H32C	110.00
C7—C1—H1	119.00	H32B—C32—H32C	109.00
Pd1—C1—H1	119.00	C33—C34—H34A	109.00
C2—C1—H1	119.00	C33—C34—H34B	109.00
Pd1—C2—H2	115.00	C33—C34—H34C	110.00
C1—C2—H2	115.00	H34A—C34—H34B	109.00
C3—C2—H2	115.00	H34A—C34—H34C	109.00
C2—C3—H3	116.00	H34B—C34—H34C	109.00
C4—C3—H3	116.00	C35—C36—H36A	109.00
C5—C4—H4	116.00	C35—C36—H36B	109.00
C3—C4—H4	116.00	C35—C36—H36C	109.00
C24—N5—C30	120.53 (13)	H36A—C36—H36B	109.00
C24—N5—C26	120.95 (13)	H36A—C36—H36C	109.00
C26—N5—C30	118.51 (14)	H36B—C36—H36C	110.00
C6—C5—H5	116.00	F1B—B1B—F2B	111.1 (5)
C4—C5—H5	116.00	F1B—B1B—F3B	109.6 (6)
C28—N6—C32	121.09 (15)	F1B—B1B—F4B	108.7 (5)
C28—N6—C31	120.64 (14)	F2B—B1B—F3B	112.4 (6)
C31—N6—C32	118.23 (15)	F2B—B1B—F4B	108.1 (5)
C1—C7—H7	115.00	F3B—B1B—F4B	106.9 (5)
C6—C7—H7	114.00	F5—B2—F6	108.5 (6)
Pd1—C7—H7	115.00	F5—B2—F7	114.6 (8)
Pd2—N7—C33	170.43 (14)	F5—B2—F8	106.1 (6)
Pd2—N8—C35	174.76 (15)	F6—B2—F7	108.6 (6)
N1—C8—H8	119.00	F6—B2—F8	108.7 (7)
C9—C8—H8	119.00	F7—B2—F8	110.2 (6)
C10—C9—H9	120.00	F9—B3—F10	108.89 (14)
C8—C9—H9	120.00	F9—B3—F11	110.70 (14)
C10—C11—H11	120.00	F9—B3—F12	109.47 (14)
C12—C11—H11	120.00	F10—B3—F11	109.13 (14)
N1—C12—H12	119.00	F10—B3—F12	108.69 (15)
C11—C12—H12	119.00	F11—B3—F12	109.93 (14)
N2—C13—H13C	110.00	F13—B4—F14	108.68 (14)
H13A—C13—H13B	109.00	F13—B4—F15	111.21 (15)
N2—C13—H13B	109.00	F13—B4—F16	109.82 (14)
H13B—C13—H13C	109.00	F14—B4—F15	110.45 (14)
H13A—C13—H13C	109.00	F14—B4—F16	108.44 (15)
N2—C13—H13A	109.00	F15—B4—F16	108.19 (14)
N2—C14—H14A	110.00	F1—B1—F2	109.1 (7)
H14A—C14—H14B	109.00	F1—B1—F3	113.4 (9)
H14A—C14—H14C	109.00	F1—B1—F4	110.7 (7)
H14B—C14—H14C	109.00	F2—B1—F3	105.8 (8)
N2—C14—H14C	109.00	F2—B1—F4	108.4 (5)
N2—C14—H14B	110.00	F3—B1—F4	109.2 (8)
C15—C16—H16B	109.00	F1A—B1A—F2A	110.3 (16)
C15—C16—H16A	109.00	F1A—B1A—F3A	113.4 (18)
H16B—C16—H16C	109.00	F1A—B1A—F4A	110.0 (17)
H16A—C16—H16C	109.00	F2A—B1A—F3A	105.5 (16)
C15—C16—H16C	110.00	F2A—B1A—F4A	107.8 (14)
H16A—C16—H16B	110.00	F3A—B1A—F4A	109.6 (17)
C17—C18—H18B	110.00	F5A—B2A—F6A	109.2 (14)
H18A—C18—H18C	110.00	F5A—B2A—F7A	118.6 (17)
C17—C18—H18C	109.00	F5A—B2A—F8A	99.6 (15)
H18A—C18—H18B	109.00	F6A—B2A—F7A	111.5 (16)
C17—C18—H18A	110.00	F6A—B2A—F8A	109.7 (15)
H18B—C18—H18C	109.00	F7A—B2A—F8A	107.5 (17)
C17A—C18A—H18F	110.00	F5B—B2B—F6B	109.7 (12)
H18D—C18A—H18F	110.00	F5B—B2B—F7B	120.2 (14)
H18E—C18A—H18F	110.00	F5B—B2B—F8B	103.3 (13)
H18D—C18A—H18E	109.00	F6B—B2B—F7B	112.1 (12)
C17A—C18A—H18D	109.00	F6B—B2B—F8B	100.0 (11)
C17A—C18A—H18E	109.00	F7B—B2B—F8B	109.3 (11)
N3—Pd1—C1—C2	37.06 (13)	C1—C2—C3—C4	−8.1 (3)
N3—Pd1—C1—C7	168.81 (9)	Pd1—C2—C3—C4	65.5 (2)
N4—Pd1—C1—C2	−162.4 (11)	C2—C3—C4—C5	−7.8 (3)
N4—Pd1—C1—C7	−30.7 (11)	C3—C4—C5—C6	−2.8 (3)
C2—Pd1—C1—C7	131.75 (14)	C4—C5—C6—N1	−171.00 (15)
C7—Pd1—C1—C2	−131.75 (14)	C4—C5—C6—C7	8.4 (3)
N3—Pd1—C2—C1	−151.97 (10)	N1—C6—C7—C1	−166.06 (14)
N3—Pd1—C2—C3	83.37 (12)	C5—C6—C7—Pd1	−61.29 (19)
C1—Pd1—C2—C3	−124.66 (16)	N1—C6—C7—Pd1	118.10 (12)
C7—Pd1—C2—C1	30.07 (10)	C5—C6—C7—C1	14.6 (3)
C7—Pd1—C2—C3	−94.59 (12)	N1—C8—C9—C10	0.0 (3)
N4—Pd1—C7—C1	159.6 (7)	C8—C9—C10—N2	178.44 (16)
N4—Pd1—C7—C6	−77.7 (8)	C8—C9—C10—C11	−1.7 (2)
C1—Pd1—C7—C6	122.75 (15)	C9—C10—C11—C12	2.3 (2)
C2—Pd1—C7—C1	−29.81 (10)	N2—C10—C11—C12	−177.81 (15)
C2—Pd1—C7—C6	92.94 (12)	C10—C11—C12—N1	−1.3 (2)
N8—Pd2—C25—C24	82.82 (12)	C26—N5—C24—C23	43.5 (2)
C19—Pd2—C25—C24	−122.63 (15)	C26—N5—C24—C25	−134.42 (15)
C20—Pd2—C25—C19	29.73 (10)	C30—N5—C24—C23	−136.58 (15)
N7—Pd2—C19—C20	−37.76 (13)	C30—N5—C24—C25	45.47 (19)
N7—Pd2—C19—C25	−169.44 (9)	C24—N5—C26—C27	179.28 (15)
N8—Pd2—C19—C20	168.35 (10)	C30—N5—C26—C27	−0.6 (2)
N8—Pd2—C19—C25	36.67 (13)	C24—N5—C30—C29	−177.64 (15)
C20—Pd2—C19—C25	−131.68 (14)	C26—N5—C30—C29	2.3 (2)
C25—Pd2—C19—C20	131.68 (14)	C31—N6—C28—C27	−6.4 (2)
N7—Pd2—C20—C19	150.79 (10)	C31—N6—C28—C29	173.29 (15)
N7—Pd2—C20—C21	−86.07 (11)	C32—N6—C28—C27	171.30 (16)
C19—Pd2—C20—C21	123.15 (15)	C32—N6—C28—C29	−9.1 (2)
C25—Pd2—C20—C19	−30.15 (9)	Pd2—C19—C20—C21	−95.84 (16)
C25—Pd2—C20—C21	93.00 (12)	C25—C19—C20—Pd2	57.40 (14)
N8—Pd2—C25—C19	−154.56 (10)	C25—C19—C20—C21	−38.4 (2)
C20—Pd2—C25—C24	−92.90 (12)	Pd2—C19—C25—C24	97.66 (15)
C8—N1—C6—C7	−127.97 (15)	C20—C19—C25—Pd2	−58.08 (14)
C12—N1—C6—C5	−127.41 (16)	C20—C19—C25—C24	39.6 (2)
C8—N1—C6—C5	51.5 (2)	Pd2—C20—C21—C22	−64.8 (2)
C12—N1—C6—C7	53.12 (19)	C19—C20—C21—C22	9.7 (3)
C6—N1—C8—C9	−177.87 (15)	C20—C21—C22—C23	11.0 (3)
C12—N1—C8—C9	1.1 (2)	C21—C22—C23—C24	−2.6 (3)
C6—N1—C12—C11	178.52 (14)	C22—C23—C24—N5	176.11 (15)
C8—N1—C12—C11	−0.4 (2)	C22—C23—C24—C25	−6.3 (3)
C13—N2—C10—C9	−3.6 (2)	N5—C24—C25—Pd2	−119.08 (12)
C13—N2—C10—C11	176.59 (16)	N5—C24—C25—C19	164.83 (14)
C14—N2—C10—C9	167.04 (16)	C23—C24—C25—Pd2	63.25 (19)
C14—N2—C10—C11	−12.8 (2)	C23—C24—C25—C19	−12.8 (3)
Pd1—C1—C2—C3	92.65 (17)	N5—C26—C27—C28	−2.0 (3)
C7—C1—C2—Pd1	−56.84 (14)	C26—C27—C28—N6	−177.48 (16)
C7—C1—C2—C3	35.8 (3)	C26—C27—C28—C29	2.9 (2)
Pd1—C1—C7—C6	−97.12 (15)	N6—C28—C29—C30	179.05 (15)
C2—C1—C7—Pd1	57.10 (14)	C27—C28—C29—C30	−1.3 (2)
C2—C1—C7—C6	−40.0 (2)	C28—C29—C30—N5	−1.3 (2)