cis-Bis(μ-5-phenyl-3-p-tolyl­pyrazolato-κ2N:N′)bis­[(4,4′-dimethyl-2,2′-bipyridine-κ2N,N′)palla­dium(II)] trans-bis­(μ-5-phenyl-3-p-tolyl­pyrazolato-κ2N:N′)bis­[(4,4′-dimethyl-2,2′-bipyridine-κ2N,N′)­palladium(II)] tetra­kis(tetra­fluoridoborate) acetonitrile octa­solvate monohydrate

Huang, H.-P.; Ma, H.-W.; Li, Y.-Z.

doi:10.1107/S1600536807011841

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cis-Bis(μ-5-phenyl-3-p-tolylpyrazolato-κ²N:N′)bis[(4,4′-dimethyl-2,2′-bipyridine-κ²N,N′)palladium(II)] trans-bis(μ-5-phenyl-3-p-tolylpyrazolato-κ²N:N′)bis[(4,4′-dimethyl-2,2′-bipyridine-κ²N,N′)palladium(II)] tetrakis(tetrafluoridoborate) acetonitrile octasolvate monohydrate

H.-P. Huang, H.-W. Ma and Y.-Z. Li

In the crytal structure of the title compound, [Pd₂(C₅₆H₅₀N₈)]₂(BF₄)₄·8CH₃CN·H₂O, the asymmetric 5-phenyl-3-p-tolylpyrazolate ligands bridge (4,4′-dimethyl-2,2′-bipyridine-κ²N,N′)palladium(II) units in cis and trans fashions, resulting in two coexistent dipalladium complexes. The six-membered rings consisting of the two Pd atoms and the four pyrazolyl N atoms have boat-shaped conformations in both independent complexes; the Pd atoms are four-coordinate in square-planar environments. The crystal structure is stabilized by electrostatic forces between the cations and anions, and weak intermolecular hydrogen bonds involving tetrafluridoborate anions (C—H

F), the solvent acetonitrile molecules (C—H

N) and water molecules (C—H

O).

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Supporting information

	Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536807011841/si2007sup1.cif Contains datablocks global, I
	Structure factor file (CIF format) https://doi.org/10.1107/S1600536807011841/si2007Isup2.hkl Contains datablock I

CCDC reference: 643095

checkCIF report

Key indicators

Single-crystal X-ray study
T = 291 K
Mean (C-C) = 0.007 Å
Disorder in solvent or counterion
R factor = 0.059
wR factor = 0.158
Data-to-parameter ratio = 16.2

checkCIF/PLATON results

No syntax errors found



Alert level C
PLAT029_ALERT_3_C _diffrn_measured_fraction_theta_full Low .......       0.98
PLAT042_ALERT_1_C Calc. and Rep. MoietyFormula Strings Differ ....          ?
PLAT302_ALERT_4_C Anion/Solvent Disorder .........................       3.00 Perc.

   0 ALERT level A = In general: serious problem
   0 ALERT level B = Potentially serious problem
   3 ALERT level C = Check and explain
   0 ALERT level G = General alerts; check

   1 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
   0 ALERT type 2 Indicator that the structure model may be wrong or deficient
   1 ALERT type 3 Indicator that the structure quality may be low
   1 ALERT type 4 Improvement, methodology, query or suggestion
   0 ALERT type 5 Informative message, check

Computing details top

Data collection: RAPID-AUTO (Rigaku Corporation, 1999); cell refinement: RAPID-AUTO; data reduction: RAPID-AUTO; program(s) used to solve structure: SHELXS97 (Sheldrick, 1997); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: SHELXTL (Sheldrick, 2001); software used to prepare material for publication: SHELXTL.

cis-Bis(µ-5-phenyl-3-p-tolylpyrazolato-κ²N:N')bis[(4,4'-dimethyl-2,2'- bipyridine-κ²N,N')palladium(II)] trans-bis(µ-5-phenyl-3-p-tolylpyrazolato-κ²N:N')-bis[(4,4'-dimethyl-2,2'- bipyridine-κ²N,N')palladium(II)] tetrakis(tetrafluoridoborate) acetonitrile octasolvate monohydrate top

Crystal data top

[Pd₂(C₅₆H₅₀N₈)]₂(BF₄)₄·8C₂H₃N·H₂O	F(000) = 5672
M_r = 2789.37	D_x = 1.350 Mg m⁻³
Monoclinic, P2₁/c	Mo Kα radiation, λ = 0.71073 Å
Hall symbol: -P 2ybc	Cell parameters from 5120 reflections
a = 22.7413 (10) Å	θ = 0.7–26.0°
b = 21.5244 (7) Å	µ = 0.59 mm⁻¹
c = 28.4239 (11) Å	T = 291 K
β = 99.411 (3)°	Block, yellow
V = 13726.0 (9) Å³	0.32 × 0.26 × 0.24 mm
Z = 4

Data collection top

Rigaku R-AXIS RAPID-IP diffractometer	26322 independent reflections
Radiation source: Rotating Anode	19111 reflections with I > 2σ(I)
Graphite monochromator	R_int = 0.025
Oscillation scans	θ_max = 26.0°, θ_min = 0.9°
Absorption correction: empirical (ABSCOR; Higashi, 1995)	h = −28→28
T_min = 0.83, T_max = 0.87	k = −26→26
44262 measured reflections	l = −35→35

Refinement top

Refinement on F²	Primary atom site location: structure-invariant direct methods
Least-squares matrix: full with fixed elements per cycle	Secondary atom site location: difference Fourier map
R[F² > 2σ(F²)] = 0.059	Hydrogen site location: inferred from neighbouring sites
wR(F²) = 0.158	H-atom parameters constrained
S = 1.06	w = 1/[σ²(F_o²) + (0.09P)² + 1.99P] where P = (F_o² + 2F_c²)/3
26322 reflections	(Δ/σ)_max = 0.001
1629 parameters	Δρ_max = 0.34 e Å⁻³
0 restraints	Δρ_min = −0.91 e Å⁻³

Special details top

Geometry. All e.s.d.'s (except the e.s.d. in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell e.s.d.'s are taken into account individually in the estimation of e.s.d.'s in distances, angles and torsion angles; correlations between e.s.d.'s in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell e.s.d.'s is used for estimating e.s.d.'s involving l.s. planes.

Refinement. Refinement of F² against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F², conventional R-factors R are based on F, with F set to zero for negative F². The threshold expression of F² > σ(F²) is used only for calculating R-factors(gt) 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

	x	y	z	U_iso*/U_eq	Occ. (<1)
B1	0.8861 (2)	0.5952 (3)	0.38599 (19)	0.0523 (12)
B2	0.3313 (2)	0.8558 (3)	0.1132 (2)	0.0590 (14)
B3	0.1086 (2)	0.8015 (3)	0.3835 (2)	0.0534 (12)
B4	0.6527 (2)	0.5357 (3)	0.1392 (2)	0.0616 (15)
C1	0.0645 (2)	0.3523 (2)	0.42409 (16)	0.0466 (9)
H1	0.0741	0.3117	0.4338	0.056*
C2	0.07371 (18)	0.3972 (2)	0.45786 (18)	0.0522 (11)
H2	0.0901	0.3877	0.4892	0.063*
C3	0.0580 (2)	0.4581 (3)	0.44445 (16)	0.0601 (12)
C4	0.0676 (2)	0.5122 (2)	0.47776 (17)	0.0536 (11)
H4B	0.0496	0.5038	0.5054	0.064*
H4C	0.0498	0.5487	0.4620	0.064*
H4A	0.1096	0.5190	0.4873	0.064*
C5	0.0318 (2)	0.4679 (2)	0.39838 (17)	0.0566 (11)
H5	0.0188	0.5075	0.3887	0.068*
C6	0.0245 (2)	0.4199 (2)	0.36620 (17)	0.0555 (11)
C7	−0.0010 (2)	0.4266 (2)	0.31467 (14)	0.0468 (9)
C8	−0.0295 (2)	0.4792 (2)	0.29735 (16)	0.0561 (11)
H8	−0.0324	0.5131	0.3171	0.067*
C9	−0.0552 (2)	0.4813 (3)	0.24783 (18)	0.0610 (12)
C10	−0.0893 (2)	0.5372 (2)	0.22877 (18)	0.0582 (11)
H10A	−0.0813	0.5461	0.1973	0.087*
H10B	−0.0775	0.5720	0.2493	0.087*
H10C	−0.1312	0.5297	0.2274	0.087*
C11	−0.0485 (2)	0.4291 (2)	0.22203 (18)	0.0553 (11)
H11	−0.0641	0.4283	0.1897	0.066*
C12	−0.01926 (15)	0.37742 (19)	0.24274 (15)	0.0402 (8)
H12	−0.0153	0.3430	0.2237	0.048*
C13	−0.08035 (19)	0.1970 (2)	0.42608 (16)	0.0503 (10)
H13	−0.0413	0.1834	0.4352	0.060*
C14	−0.1161 (2)	0.2048 (2)	0.4596 (2)	0.0613 (12)
H14	−0.1005	0.1997	0.4917	0.074*
C15	−0.1759 (2)	0.2205 (3)	0.44617 (18)	0.0630 (13)
C16	−0.2108 (3)	0.2393 (4)	0.48250 (17)	0.083 (2)
H16A	−0.2240	0.2814	0.4768	0.125*
H16B	−0.1866	0.2363	0.5134	0.125*
H16C	−0.2447	0.2124	0.4812	0.125*
C17	−0.1970 (2)	0.2324 (2)	0.40073 (16)	0.0491 (10)
H17	−0.2363	0.2451	0.3915	0.059*
C18	−0.1586 (2)	0.2255 (3)	0.36657 (18)	0.0608 (12)
C19	−0.1755 (2)	0.2395 (2)	0.31719 (17)	0.0527 (11)
C20	−0.2302 (2)	0.26543 (18)	0.29774 (16)	0.0476 (10)
H20	−0.2588	0.2733	0.3169	0.057*
C21	−0.2417 (2)	0.2797 (2)	0.24876 (17)	0.0524 (10)
C22	−0.3017 (2)	0.3077 (2)	0.22852 (16)	0.0506 (10)
H22A	−0.2992	0.3521	0.2304	0.076*
H22B	−0.3312	0.2932	0.2465	0.076*
H22C	−0.3126	0.2954	0.1958	0.076*
C23	−0.1993 (2)	0.2656 (2)	0.22335 (17)	0.0507 (10)
H23	−0.2063	0.2737	0.1908	0.061*
C24	−0.1464 (2)	0.23993 (19)	0.24267 (16)	0.0455 (9)
H24	−0.1187	0.2298	0.2232	0.055*
C25	0.14342 (18)	0.3007 (2)	0.25044 (17)	0.0538 (11)
H25	0.1425	0.2899	0.2820	0.065*
C26	0.18882 (18)	0.3386 (2)	0.23994 (16)	0.0513 (11)
H26	0.2172	0.3545	0.2643	0.062*
C27	0.1915 (2)	0.3529 (2)	0.19118 (17)	0.0524 (10)
C28	0.2427 (2)	0.3835 (2)	0.17720 (19)	0.0595 (12)
H28A	0.2695	0.3529	0.1684	0.089*
H28B	0.2626	0.4076	0.2034	0.089*
H28C	0.2297	0.4103	0.1505	0.089*
C29	0.14989 (19)	0.3290 (2)	0.15852 (17)	0.0515 (10)
H29	0.1507	0.3372	0.1265	0.062*
C30	0.1041 (2)	0.2913 (2)	0.17092 (16)	0.0541 (11)
H30	0.0759	0.2747	0.1468	0.065*
C31	0.10005 (19)	0.2790 (2)	0.21546 (15)	0.0463 (9)
C32	0.05178 (17)	0.23785 (18)	0.22747 (15)	0.0420 (9)
C33	0.0247 (2)	0.1906 (2)	0.20167 (17)	0.0512 (10)
H33	0.0317	0.1766	0.1722	0.061*
C34	−0.01697 (17)	0.1668 (2)	0.22900 (17)	0.0474 (10)
C35	−0.05772 (19)	0.1121 (2)	0.21796 (16)	0.0473 (9)
C36	−0.0843 (2)	0.1015 (2)	0.17090 (18)	0.0567 (12)
H36	−0.0747	0.1269	0.1468	0.068*
C37	−0.1243 (2)	0.0539 (3)	0.15965 (18)	0.0603 (12)
H37	−0.1425	0.0481	0.1282	0.072*
C38	−0.1379 (2)	0.0142 (2)	0.19545 (17)	0.0564 (11)
H38	−0.1647	−0.0183	0.1877	0.068*
C39	−0.1111 (2)	0.0234 (2)	0.24251 (18)	0.0613 (13)
H39	−0.1200	−0.0028	0.2664	0.074*
C40	−0.0711 (2)	0.0721 (2)	0.25347 (16)	0.0496 (10)
H40	−0.0530	0.0781	0.2849	0.059*
C41	0.22815 (18)	0.1969 (2)	0.39971 (15)	0.0444 (9)
H41	0.2244	0.1545	0.4047	0.053*
C42	0.2839 (2)	0.2238 (2)	0.40443 (17)	0.0517 (10)
H42	0.3180	0.2000	0.4129	0.062*
C43	0.2880 (2)	0.2860 (2)	0.39641 (18)	0.0581 (12)
C44	0.3483 (3)	0.3153 (3)	0.4091 (2)	0.0736 (16)
H44A	0.3734	0.2892	0.4313	0.110*
H44B	0.3444	0.3552	0.4233	0.110*
H44C	0.3658	0.3203	0.3808	0.110*
C45	0.2393 (2)	0.3238 (2)	0.38443 (17)	0.0551 (11)
H45	0.2437	0.3662	0.3797	0.066*
C46	0.1831 (2)	0.2967 (2)	0.37964 (15)	0.0481 (10)
H46	0.1492	0.3209	0.3712	0.058*
C47	0.17782 (19)	0.2335 (2)	0.38740 (16)	0.0481 (10)
C48	0.1193 (2)	0.1990 (2)	0.38359 (18)	0.0578 (12)
C49	0.1117 (2)	0.1417 (2)	0.4002 (2)	0.0618 (12)
H49	0.1406	0.1162	0.4174	0.074*
C50	0.0517 (2)	0.1284 (2)	0.38644 (17)	0.0539 (11)
C51	0.02168 (19)	0.06853 (18)	0.39114 (15)	0.0434 (9)
C52	0.0553 (2)	0.0137 (2)	0.39328 (14)	0.0521 (11)
H52A	0.0961	0.0162	0.3933	0.062*
C53	0.02887 (17)	−0.04441 (19)	0.39538 (15)	0.0425 (9)
H53A	0.0526	−0.0799	0.3982	0.051*
C54	−0.03233 (18)	−0.05022 (19)	0.39328 (14)	0.0412 (8)
H54A	−0.0495	−0.0893	0.3946	0.049*
C55	−0.0692 (2)	0.0049 (2)	0.38896 (16)	0.0531 (10)
H55A	−0.1106	0.0021	0.3849	0.064*
C56	−0.04014 (19)	0.0629 (2)	0.39121 (16)	0.0460 (9)
H56A	−0.0625	0.0988	0.3928	0.055*
C57	0.53365 (17)	0.6213 (2)	0.43112 (13)	0.0424 (9)
H57	0.5243	0.6615	0.4393	0.051*
C58	0.55737 (17)	0.57808 (17)	0.46696 (12)	0.0371 (8)
H58	0.5652	0.5912	0.4985	0.044*
C59	0.5690 (2)	0.5184 (2)	0.45670 (16)	0.0494 (10)
C60	0.58974 (18)	0.4698 (2)	0.49321 (14)	0.0435 (9)
H60A	0.5980	0.4887	0.5242	0.065*
H60B	0.6253	0.4506	0.4859	0.065*
H60C	0.5592	0.4389	0.4930	0.065*
C61	0.56055 (18)	0.50174 (19)	0.40879 (14)	0.0429 (9)
H61	0.5695	0.4615	0.4004	0.051*
C62	0.53950 (17)	0.5431 (2)	0.37420 (14)	0.0430 (9)
C63	0.5358 (2)	0.5327 (2)	0.32206 (17)	0.0564 (11)
C64	0.5544 (2)	0.4786 (2)	0.30419 (17)	0.0521 (10)
H64	0.5670	0.4454	0.3243	0.063*
C65	0.5543 (2)	0.4736 (3)	0.25371 (19)	0.0628 (13)
C66	0.5758 (2)	0.4144 (2)	0.23146 (18)	0.0560 (11)
H66A	0.5729	0.4200	0.1977	0.084*
H66B	0.5514	0.3799	0.2376	0.084*
H66C	0.6165	0.4064	0.2452	0.084*
C67	0.5322 (2)	0.5248 (2)	0.22625 (18)	0.0557 (11)
H67	0.5313	0.5241	0.1934	0.067*
C68	0.5127 (2)	0.5740 (3)	0.24619 (17)	0.0582 (12)
H68	0.4970	0.6066	0.2265	0.070*
C69	0.6506 (2)	0.7558 (2)	0.42360 (17)	0.0529 (11)
H69	0.6151	0.7699	0.4320	0.063*
C70	0.6985 (2)	0.7438 (2)	0.45859 (18)	0.0559 (11)
H70	0.6942	0.7484	0.4904	0.067*
C71	0.7528 (2)	0.7251 (2)	0.44778 (18)	0.0569 (11)
C72	0.8065 (2)	0.7178 (3)	0.48535 (18)	0.0618 (13)
H72A	0.8078	0.7511	0.5080	0.093*
H72B	0.8418	0.7190	0.4708	0.093*
H72C	0.8046	0.6788	0.5013	0.093*
C73	0.7572 (2)	0.7205 (2)	0.39987 (17)	0.0567 (12)
H73	0.7936	0.7120	0.3903	0.068*
C74	0.70605 (19)	0.7289 (2)	0.36666 (18)	0.0513 (10)
C75	0.7059 (2)	0.7172 (2)	0.31497 (18)	0.0563 (12)
C76	0.7518 (2)	0.6926 (3)	0.29570 (18)	0.0664 (14)
H76	0.7876	0.6837	0.3155	0.080*
C77	0.7465 (2)	0.6806 (3)	0.2477 (2)	0.0650 (14)
C78	0.7946 (2)	0.6500 (3)	0.22785 (17)	0.0604 (12)
H78A	0.8256	0.6379	0.2533	0.091*
H78B	0.8105	0.6782	0.2070	0.091*
H78C	0.7792	0.6138	0.2103	0.091*
C79	0.6919 (2)	0.6918 (2)	0.22046 (16)	0.0511 (11)
H79	0.6857	0.6839	0.1879	0.061*
C80	0.6460 (2)	0.7150 (2)	0.24195 (17)	0.0586 (12)
H80	0.6094	0.7221	0.2227	0.070*
C81	0.57370 (17)	0.87549 (18)	0.24264 (14)	0.0398 (8)
H81	0.5774	0.8686	0.2753	0.048*
C82	0.60421 (17)	0.92430 (19)	0.22554 (14)	0.0400 (8)
H82	0.6283	0.9501	0.2468	0.048*
C83	0.59866 (18)	0.9345 (2)	0.17673 (15)	0.0448 (9)
C84	0.6291 (2)	0.9876 (2)	0.15822 (18)	0.0571 (11)
H84A	0.6296	1.0222	0.1796	0.086*
H84B	0.6082	0.9990	0.1273	0.086*
H84C	0.6692	0.9760	0.1557	0.086*
C85	0.56261 (16)	0.89598 (18)	0.14502 (14)	0.0401 (8)
H85	0.5589	0.9028	0.1124	0.048*
C86	0.53210 (19)	0.8472 (3)	0.16213 (18)	0.0578 (12)
H86	0.5080	0.8213	0.1409	0.069*
C87	0.5376 (2)	0.8369 (3)	0.21094 (18)	0.0599 (13)
C88	0.5030 (2)	0.7863 (2)	0.22573 (16)	0.0470 (9)
C89	0.44953 (19)	0.7604 (2)	0.20472 (19)	0.0559 (11)
H89	0.4274	0.7721	0.1756	0.067*
C90	0.4349 (2)	0.7151 (3)	0.23363 (17)	0.0606 (13)
C91	0.3813 (2)	0.6760 (2)	0.22708 (17)	0.0534 (11)
C92	0.3549 (2)	0.6607 (2)	0.18099 (19)	0.0606 (12)
H92	0.3712	0.6755	0.1552	0.073*
C93	0.3047 (2)	0.6237 (3)	0.17337 (18)	0.0595 (12)
H93	0.2871	0.6138	0.1424	0.071*
C94	0.2802 (2)	0.6011 (2)	0.21186 (16)	0.0548 (11)
H94	0.2465	0.5759	0.2067	0.066*
C95	0.3066 (2)	0.6165 (2)	0.25799 (17)	0.0507 (10)
H95	0.2903	0.6017	0.2838	0.061*
C96	0.3571 (3)	0.6535 (3)	0.2658 (2)	0.0656 (13)
H96	0.3748	0.6634	0.2968	0.079*
C97	0.3367 (2)	0.7647 (3)	0.39880 (18)	0.0632 (13)
H97	0.3378	0.8077	0.3961	0.076*
C98	0.2844 (2)	0.7355 (3)	0.40587 (18)	0.0613 (13)
H98	0.2508	0.7589	0.4088	0.074*
C99	0.2827 (2)	0.6709 (2)	0.40854 (17)	0.0530 (10)
C100	0.2284 (2)	0.6403 (3)	0.42401 (17)	0.0558 (11)
H10D	0.2353	0.5965	0.4281	0.084*
H10E	0.1940	0.6471	0.4000	0.084*
H10F	0.2216	0.6581	0.4536	0.084*
C101	0.3331 (2)	0.6365 (2)	0.40527 (18)	0.0591 (12)
H101	0.3318	0.5935	0.4077	0.071*
C102	0.3856 (2)	0.6650 (2)	0.39838 (18)	0.0617 (13)
H102	0.4191	0.6414	0.3956	0.074*
C103	0.38751 (19)	0.72996 (19)	0.39569 (14)	0.0433 (9)
C104	0.44139 (19)	0.76244 (19)	0.38657 (15)	0.0451 (9)
C105	0.4559 (2)	0.8228 (3)	0.39735 (18)	0.0619 (12)
H105	0.4338	0.8508	0.4123	0.074*
C106	0.5099 (2)	0.8351 (2)	0.38181 (17)	0.0525 (10)
C107	0.5415 (2)	0.89605 (19)	0.38341 (15)	0.0453 (9)
C108	0.5125 (2)	0.9488 (2)	0.39519 (18)	0.0545 (11)
H108	0.4735	0.9457	0.4010	0.065*
C109	0.5408 (2)	1.0069 (2)	0.39862 (17)	0.0558 (11)
H109	0.5214	1.0423	0.4071	0.067*
C110	0.5990 (2)	1.0099 (2)	0.38893 (17)	0.0517 (10)
H110	0.6181	1.0482	0.3899	0.062*
C111	0.6285 (2)	0.95784 (19)	0.37802 (16)	0.0477 (10)
H111	0.6679	0.9608	0.3732	0.057*
C112	0.60011 (19)	0.9008 (2)	0.37405 (18)	0.0537 (11)
H112	0.6197	0.8659	0.3652	0.064*
C113	0.7439 (3)	0.9744 (3)	0.95952 (18)	0.0661 (13)
H11A	0.7236	0.9402	0.9422	0.099*
H11B	0.7836	0.9774	0.9524	0.099*
H11C	0.7227	1.0122	0.9503	0.099*
C114	0.7465 (2)	0.9640 (2)	1.01218 (18)	0.0570 (11)
C115	0.2825 (2)	0.0210 (2)	0.19668 (15)	0.0510 (10)
H11D	0.2490	0.0438	0.2043	0.077*
H11E	0.3088	0.0105	0.2256	0.077*
H11F	0.2687	−0.0164	0.1800	0.077*
C116	0.31395 (18)	0.0586 (2)	0.16690 (16)	0.0462 (9)
C117	0.2284 (2)	0.0962 (3)	0.53564 (18)	0.0605 (12)
H11G	0.2061	0.0593	0.5398	0.091*
H11H	0.2022	0.1272	0.5196	0.091*
H11I	0.2466	0.1116	0.5663	0.091*
C118	0.2748 (2)	0.0817 (3)	0.50710 (18)	0.0609 (13)
C119	0.4687 (2)	0.1707 (3)	0.3671 (2)	0.0646 (13)
H11J	0.4384	0.2019	0.3598	0.097*
H11K	0.4607	0.1370	0.3449	0.097*
H11L	0.5069	0.1884	0.3649	0.097*
C120	0.4690 (2)	0.1472 (3)	0.41637 (19)	0.0625 (13)
C121	0.60271 (18)	0.2514 (2)	0.47011 (17)	0.0490 (10)
H12A	0.6336	0.2692	0.4933	0.074*
H12B	0.6155	0.2504	0.4396	0.074*
H12C	0.5945	0.2099	0.4796	0.074*
C122	0.5483 (2)	0.2894 (2)	0.46692 (18)	0.0531 (11)
C123	0.6182 (2)	0.0929 (2)	0.49730 (16)	0.0525 (10)
H12D	0.5993	0.1216	0.5159	0.079*
H12E	0.6135	0.0514	0.5084	0.079*
H12F	0.6002	0.0960	0.4644	0.079*
C124	0.6820 (2)	0.1077 (3)	0.50211 (19)	0.0609 (12)
C125	0.8443 (2)	0.4114 (2)	0.36545 (16)	0.0502 (10)
H12G	0.8277	0.4472	0.3784	0.075*
H12H	0.8128	0.3837	0.3523	0.075*
H12I	0.8661	0.4241	0.3409	0.075*
C126	0.8850 (2)	0.3792 (2)	0.40367 (18)	0.0566 (11)
C127	1.0107 (2)	0.6954 (3)	0.45509 (17)	0.0570 (11)
H12J	0.9875	0.6810	0.4259	0.085*
H12K	1.0208	0.6608	0.4762	0.085*
H12L	1.0465	0.7146	0.4484	0.085*
C128	0.9752 (2)	0.7418 (2)	0.47816 (17)	0.0510 (10)
F11	0.94393 (11)	0.58193 (11)	0.38873 (9)	0.0513 (6)
F12	0.88117 (12)	0.65735 (12)	0.38618 (9)	0.0546 (6)
F13	0.86440 (13)	0.57143 (14)	0.42226 (11)	0.0675 (8)
F14	0.85499 (12)	0.57849 (13)	0.34366 (9)	0.0557 (6)
F21	0.38971 (12)	0.86540 (11)	0.11317 (8)	0.0498 (6)
F22	0.32331 (10)	0.79406 (12)	0.11284 (9)	0.0483 (5)
F23	0.29659 (12)	0.88028 (14)	0.07526 (10)	0.0618 (7)
F24	0.31939 (13)	0.87925 (13)	0.15475 (11)	0.0642 (7)
F31	0.12260 (12)	0.85058 (13)	0.36060 (9)	0.0569 (6)
F32	0.11329 (10)	0.81003 (10)	0.43158 (9)	0.0451 (5)
F33	0.05224 (11)	0.78555 (13)	0.36874 (8)	0.0527 (6)
F34	0.14269 (9)	0.75426 (11)	0.37511 (8)	0.0430 (5)
F41	0.66607 (10)	0.50163 (10)	0.10330 (8)	0.0421 (5)
F42	0.66531 (12)	0.59604 (12)	0.13201 (9)	0.0549 (6)
F43	0.59324 (10)	0.53150 (11)	0.14003 (8)	0.0457 (5)
F44	0.68545 (10)	0.51913 (11)	0.18095 (8)	0.0450 (5)
N1	0.04343 (15)	0.36101 (15)	0.37960 (13)	0.0433 (7)
N2	0.00355 (15)	0.37476 (16)	0.28895 (12)	0.0439 (7)
N3	−0.10099 (15)	0.20884 (17)	0.37981 (12)	0.0447 (8)
N4	−0.13395 (16)	0.22928 (14)	0.28866 (12)	0.0415 (7)
N5	0.02962 (17)	0.24265 (19)	0.26880 (14)	0.0530 (9)
N6	−0.01283 (18)	0.19793 (19)	0.26918 (15)	0.0570 (9)
N7	0.06719 (17)	0.22474 (18)	0.36373 (14)	0.0523 (9)
N8	0.02539 (18)	0.1795 (2)	0.36520 (15)	0.0584 (10)
N9	0.65446 (17)	0.74749 (19)	0.37739 (14)	0.0543 (9)
N10	0.65049 (17)	0.7276 (2)	0.28726 (15)	0.0568 (9)
N11	0.52502 (18)	0.6037 (2)	0.38563 (14)	0.0571 (10)
N12	0.51408 (17)	0.58007 (18)	0.29448 (14)	0.0546 (9)
N13	0.51997 (18)	0.75624 (19)	0.26753 (14)	0.0562 (9)
N14	0.47733 (19)	0.71098 (19)	0.27181 (14)	0.0567 (10)
N15	0.52535 (18)	0.78107 (19)	0.36297 (16)	0.0583 (10)
N16	0.48613 (19)	0.73642 (19)	0.36697 (14)	0.0597 (11)
N17	0.74568 (18)	0.95712 (19)	1.05238 (15)	0.0623 (11)
N18	0.33499 (18)	0.0907 (2)	0.13963 (15)	0.0596 (10)
N19	0.3122 (2)	0.0704 (2)	0.48510 (15)	0.0659 (12)
N20	0.46869 (17)	0.12847 (18)	0.45387 (13)	0.0546 (10)
N21	0.50470 (19)	0.3187 (2)	0.46512 (14)	0.0614 (10)
N22	0.73212 (19)	0.1157 (2)	0.50751 (16)	0.0645 (11)
N23	0.91725 (19)	0.3541 (2)	0.43263 (16)	0.0706 (13)
N24	0.94684 (18)	0.7778 (2)	0.49433 (15)	0.0647 (11)
O1	0.2151 (3)	0.9374 (3)	0.3576 (2)	0.0351 (13)	0.40
H1D	0.2055	0.8999	0.3619	0.042*	0.40
H1C	0.2482	0.9454	0.3752	0.053*	0.40
O2	1.0000	1.0000	0.5000	0.0580 (19)	0.60
H2E	1.0294	0.9868	0.5198	0.070*	0.30
H2F	0.9687	0.9992	0.5128	0.070*	0.30
O3	0.1173 (5)	0.9633 (6)	0.5096 (4)	0.066 (3)	0.30
H3D	0.1461	0.9603	0.5326	0.079*	0.30
H3C	0.1147	0.9300	0.4932	0.098*	0.30
Pd1	0.039090 (17)	0.30051 (2)	0.324600 (14)	0.06117 (11)
Pd2	−0.054720 (14)	0.200790 (19)	0.325570 (14)	0.05519 (10)
Pd3	0.587730 (15)	0.756700 (15)	0.323260 (12)	0.04586 (8)
Pd4	0.496900 (14)	0.658220 (18)	0.329490 (14)	0.05398 (10)

Atomic displacement parameters (Å²) top

	U¹¹	U²²	U³³	U¹²	U¹³	U²³
B1	0.056 (3)	0.049 (3)	0.051 (3)	−0.023 (2)	0.005 (2)	0.012 (2)
B2	0.056 (3)	0.048 (3)	0.072 (4)	−0.020 (2)	0.011 (3)	0.021 (3)
B3	0.038 (2)	0.060 (3)	0.060 (3)	−0.013 (2)	0.004 (2)	0.004 (3)
B4	0.038 (2)	0.075 (4)	0.069 (4)	−0.022 (2)	0.004 (2)	−0.020 (3)
C1	0.058 (2)	0.036 (2)	0.050 (2)	−0.0033 (17)	0.0194 (19)	−0.0088 (18)
C2	0.039 (2)	0.055 (3)	0.065 (3)	−0.0102 (18)	0.0167 (19)	−0.013 (2)
C3	0.069 (3)	0.074 (3)	0.039 (2)	−0.014 (2)	0.015 (2)	−0.013 (2)
C4	0.066 (3)	0.045 (2)	0.052 (3)	−0.013 (2)	0.017 (2)	0.001 (2)
C5	0.068 (3)	0.049 (3)	0.055 (3)	−0.015 (2)	0.016 (2)	0.004 (2)
C6	0.064 (3)	0.052 (3)	0.049 (2)	−0.003 (2)	0.006 (2)	0.002 (2)
C7	0.065 (3)	0.041 (2)	0.036 (2)	−0.0038 (18)	0.0120 (18)	−0.0041 (17)
C8	0.063 (3)	0.064 (3)	0.044 (2)	0.003 (2)	0.017 (2)	0.011 (2)
C9	0.065 (3)	0.063 (3)	0.055 (3)	0.011 (2)	0.011 (2)	0.016 (2)
C10	0.062 (3)	0.061 (3)	0.052 (3)	−0.003 (2)	0.012 (2)	0.016 (2)
C11	0.053 (2)	0.058 (3)	0.056 (3)	0.012 (2)	0.013 (2)	0.012 (2)
C12	0.0306 (17)	0.040 (2)	0.050 (2)	0.0030 (14)	0.0066 (15)	−0.0025 (17)
C13	0.040 (2)	0.060 (3)	0.053 (2)	0.0076 (18)	0.0137 (18)	0.011 (2)
C14	0.064 (3)	0.058 (3)	0.065 (3)	0.015 (2)	0.017 (2)	0.007 (2)
C15	0.078 (3)	0.061 (3)	0.052 (3)	−0.031 (3)	0.018 (2)	−0.022 (2)
C16	0.079 (4)	0.135 (6)	0.034 (2)	−0.039 (4)	0.005 (2)	0.014 (3)
C17	0.063 (3)	0.040 (2)	0.047 (2)	−0.0175 (19)	0.019 (2)	−0.0175 (19)
C18	0.067 (3)	0.068 (3)	0.052 (3)	0.006 (2)	0.022 (2)	−0.002 (2)
C19	0.059 (3)	0.049 (2)	0.052 (2)	−0.018 (2)	0.015 (2)	−0.014 (2)
C20	0.064 (3)	0.0274 (19)	0.056 (2)	0.0059 (17)	0.023 (2)	0.0008 (18)
C21	0.053 (2)	0.051 (3)	0.055 (3)	0.0008 (19)	0.013 (2)	−0.009 (2)
C22	0.056 (2)	0.047 (2)	0.052 (2)	0.0121 (19)	0.0171 (19)	0.003 (2)
C23	0.062 (3)	0.044 (2)	0.049 (2)	0.0013 (19)	0.017 (2)	−0.0036 (19)
C24	0.056 (2)	0.032 (2)	0.049 (2)	0.0014 (17)	0.0078 (18)	0.0051 (17)
C25	0.037 (2)	0.068 (3)	0.057 (3)	−0.0143 (19)	0.0095 (18)	0.012 (2)
C26	0.038 (2)	0.066 (3)	0.048 (2)	−0.0021 (19)	0.0017 (17)	−0.016 (2)
C27	0.057 (2)	0.050 (3)	0.053 (3)	0.003 (2)	0.017 (2)	−0.001 (2)
C28	0.069 (3)	0.049 (3)	0.062 (3)	0.017 (2)	0.015 (2)	−0.007 (2)
C29	0.047 (2)	0.053 (3)	0.055 (3)	0.0112 (19)	0.0104 (19)	0.001 (2)
C30	0.055 (2)	0.067 (3)	0.041 (2)	−0.003 (2)	0.0129 (19)	−0.006 (2)
C31	0.051 (2)	0.044 (2)	0.043 (2)	0.0023 (18)	0.0060 (18)	0.0124 (18)
C32	0.0428 (19)	0.034 (2)	0.049 (2)	0.0089 (15)	0.0076 (17)	0.0192 (17)
C33	0.058 (2)	0.046 (2)	0.051 (2)	−0.0022 (19)	0.011 (2)	−0.003 (2)
C34	0.0374 (19)	0.039 (2)	0.068 (3)	0.0156 (16)	0.0166 (18)	0.016 (2)
C35	0.049 (2)	0.039 (2)	0.054 (2)	0.0060 (17)	0.0107 (18)	−0.0006 (19)
C36	0.049 (2)	0.060 (3)	0.064 (3)	−0.008 (2)	0.015 (2)	−0.023 (2)
C37	0.056 (3)	0.069 (3)	0.057 (3)	−0.014 (2)	0.011 (2)	0.004 (2)
C38	0.050 (2)	0.065 (3)	0.057 (3)	−0.011 (2)	0.018 (2)	0.002 (2)
C39	0.073 (3)	0.059 (3)	0.059 (3)	−0.018 (2)	0.032 (2)	−0.014 (2)
C40	0.065 (3)	0.043 (2)	0.042 (2)	0.0057 (19)	0.0124 (19)	0.0001 (18)
C41	0.044 (2)	0.044 (2)	0.045 (2)	0.0109 (17)	0.0106 (17)	0.0053 (18)
C42	0.064 (3)	0.038 (2)	0.056 (3)	0.0051 (19)	0.017 (2)	0.0136 (19)
C43	0.070 (3)	0.057 (3)	0.051 (3)	−0.012 (2)	0.020 (2)	−0.011 (2)
C44	0.076 (3)	0.060 (3)	0.091 (4)	−0.022 (3)	0.032 (3)	−0.005 (3)
C45	0.060 (3)	0.052 (3)	0.056 (3)	−0.007 (2)	0.016 (2)	−0.017 (2)
C46	0.062 (3)	0.041 (2)	0.042 (2)	0.0081 (19)	0.0125 (19)	−0.0094 (18)
C47	0.046 (2)	0.054 (3)	0.046 (2)	−0.0010 (18)	0.0139 (18)	0.006 (2)
C48	0.056 (3)	0.060 (3)	0.060 (3)	0.016 (2)	0.018 (2)	0.025 (2)
C49	0.066 (3)	0.047 (3)	0.075 (3)	0.011 (2)	0.017 (2)	0.018 (2)
C50	0.054 (2)	0.047 (2)	0.058 (3)	0.0048 (19)	0.002 (2)	−0.007 (2)
C51	0.053 (2)	0.0296 (19)	0.049 (2)	−0.0085 (16)	0.0134 (18)	−0.0021 (17)
C52	0.064 (3)	0.064 (3)	0.032 (2)	0.012 (2)	0.0167 (18)	0.018 (2)
C53	0.0371 (18)	0.042 (2)	0.050 (2)	0.0139 (16)	0.0134 (16)	0.0064 (18)
C54	0.055 (2)	0.035 (2)	0.0364 (19)	0.0103 (17)	0.0134 (17)	0.0031 (16)
C55	0.064 (3)	0.046 (2)	0.050 (2)	0.009 (2)	0.013 (2)	0.007 (2)
C56	0.046 (2)	0.042 (2)	0.052 (2)	−0.0017 (17)	0.0145 (18)	−0.0044 (19)
C57	0.044 (2)	0.053 (2)	0.0303 (18)	−0.0039 (17)	0.0082 (15)	−0.0010 (17)
C58	0.051 (2)	0.0355 (19)	0.0266 (17)	−0.0163 (16)	0.0126 (15)	−0.0059 (15)
C59	0.058 (2)	0.044 (2)	0.051 (2)	0.0093 (19)	0.022 (2)	0.0043 (19)
C60	0.046 (2)	0.049 (2)	0.0354 (19)	0.0008 (17)	0.0071 (16)	0.0052 (17)
C61	0.055 (2)	0.034 (2)	0.042 (2)	0.0039 (16)	0.0140 (17)	0.0067 (17)
C62	0.0386 (19)	0.050 (2)	0.041 (2)	−0.0002 (16)	0.0088 (16)	−0.0030 (18)
C63	0.060 (3)	0.063 (3)	0.049 (2)	0.005 (2)	0.018 (2)	0.010 (2)
C64	0.055 (2)	0.052 (3)	0.052 (2)	−0.012 (2)	0.016 (2)	−0.004 (2)
C65	0.059 (3)	0.073 (3)	0.057 (3)	−0.017 (2)	0.011 (2)	−0.015 (3)
C66	0.050 (2)	0.062 (3)	0.058 (3)	−0.010 (2)	0.013 (2)	−0.019 (2)
C67	0.050 (2)	0.062 (3)	0.055 (3)	−0.001 (2)	0.011 (2)	0.002 (2)
C68	0.061 (3)	0.069 (3)	0.047 (2)	−0.018 (2)	0.015 (2)	−0.012 (2)
C69	0.056 (2)	0.052 (3)	0.054 (2)	0.018 (2)	0.019 (2)	0.005 (2)
C70	0.062 (3)	0.054 (3)	0.053 (3)	−0.007 (2)	0.013 (2)	0.011 (2)
C71	0.069 (3)	0.048 (3)	0.055 (3)	−0.008 (2)	0.010 (2)	−0.019 (2)
C72	0.068 (3)	0.061 (3)	0.055 (3)	−0.026 (2)	0.007 (2)	−0.009 (2)
C73	0.057 (3)	0.057 (3)	0.049 (3)	0.018 (2)	−0.014 (2)	−0.014 (2)
C74	0.043 (2)	0.049 (2)	0.065 (3)	−0.0094 (18)	0.016 (2)	−0.012 (2)
C75	0.050 (2)	0.051 (3)	0.058 (3)	−0.0087 (19)	−0.021 (2)	−0.013 (2)
C76	0.053 (3)	0.092 (4)	0.055 (3)	0.020 (3)	0.010 (2)	0.033 (3)
C77	0.052 (3)	0.067 (3)	0.067 (3)	0.023 (2)	−0.020 (2)	0.007 (3)
C78	0.064 (3)	0.072 (3)	0.040 (2)	0.004 (2)	−0.006 (2)	0.004 (2)
C79	0.061 (3)	0.040 (2)	0.042 (2)	0.0087 (19)	−0.0211 (19)	−0.0077 (19)
C80	0.067 (3)	0.061 (3)	0.050 (3)	−0.028 (2)	0.017 (2)	−0.019 (2)
C81	0.0398 (19)	0.039 (2)	0.043 (2)	0.0068 (15)	0.0123 (16)	0.0080 (17)
C82	0.0404 (19)	0.048 (2)	0.0344 (18)	0.0006 (16)	0.0130 (15)	0.0058 (17)
C83	0.044 (2)	0.046 (2)	0.050 (2)	0.0044 (17)	0.0242 (18)	0.0075 (19)
C84	0.055 (2)	0.056 (3)	0.061 (3)	−0.017 (2)	0.012 (2)	0.007 (2)
C85	0.0401 (18)	0.042 (2)	0.0407 (19)	−0.0193 (16)	0.0135 (15)	0.0126 (17)
C86	0.037 (2)	0.078 (3)	0.056 (3)	−0.008 (2)	0.0007 (18)	0.005 (2)
C87	0.041 (2)	0.079 (3)	0.058 (3)	0.021 (2)	0.0053 (19)	0.029 (3)
C88	0.057 (2)	0.037 (2)	0.049 (2)	0.0081 (18)	0.0153 (19)	0.0065 (18)
C89	0.038 (2)	0.060 (3)	0.072 (3)	0.0160 (19)	0.014 (2)	0.010 (2)
C90	0.062 (3)	0.077 (3)	0.044 (2)	0.019 (2)	0.013 (2)	0.013 (2)
C91	0.068 (3)	0.043 (2)	0.049 (2)	0.019 (2)	0.010 (2)	0.0032 (19)
C92	0.065 (3)	0.057 (3)	0.058 (3)	0.014 (2)	0.005 (2)	−0.008 (2)
C93	0.057 (3)	0.069 (3)	0.052 (3)	0.000 (2)	0.007 (2)	0.000 (2)
C94	0.078 (3)	0.046 (3)	0.040 (2)	0.012 (2)	0.009 (2)	0.0035 (19)
C95	0.059 (3)	0.039 (2)	0.057 (3)	−0.0015 (18)	0.020 (2)	0.0079 (19)
C96	0.072 (3)	0.068 (3)	0.059 (3)	−0.013 (3)	0.015 (2)	−0.014 (3)
C97	0.053 (3)	0.082 (4)	0.056 (3)	−0.001 (2)	0.011 (2)	−0.019 (3)
C98	0.052 (3)	0.076 (3)	0.058 (3)	−0.020 (2)	0.013 (2)	−0.010 (3)
C99	0.051 (2)	0.054 (3)	0.054 (3)	−0.004 (2)	0.009 (2)	0.001 (2)
C100	0.043 (2)	0.068 (3)	0.055 (3)	−0.005 (2)	0.0067 (19)	−0.009 (2)
C101	0.066 (3)	0.054 (3)	0.058 (3)	−0.022 (2)	0.011 (2)	−0.006 (2)
C102	0.069 (3)	0.061 (3)	0.061 (3)	0.020 (2)	0.027 (2)	0.018 (2)
C103	0.057 (2)	0.039 (2)	0.037 (2)	0.0038 (17)	0.0183 (17)	0.0015 (17)
C104	0.057 (2)	0.035 (2)	0.046 (2)	0.0162 (17)	0.0158 (18)	0.0185 (18)
C105	0.065 (3)	0.071 (3)	0.052 (3)	−0.003 (2)	0.017 (2)	0.011 (2)
C106	0.061 (3)	0.044 (2)	0.053 (3)	0.011 (2)	0.010 (2)	0.015 (2)
C107	0.060 (2)	0.032 (2)	0.048 (2)	−0.0028 (17)	0.0209 (19)	−0.0012 (17)
C108	0.049 (2)	0.053 (3)	0.062 (3)	−0.001 (2)	0.010 (2)	0.001 (2)
C109	0.070 (3)	0.048 (3)	0.053 (3)	−0.013 (2)	0.020 (2)	−0.005 (2)
C110	0.067 (3)	0.034 (2)	0.057 (3)	−0.0058 (19)	0.020 (2)	0.0065 (19)
C111	0.056 (2)	0.0302 (19)	0.056 (3)	−0.0072 (17)	0.0075 (19)	−0.0176 (18)
C112	0.041 (2)	0.058 (3)	0.064 (3)	0.0122 (19)	0.0142 (19)	−0.012 (2)
C113	0.072 (3)	0.073 (4)	0.055 (3)	−0.003 (3)	0.017 (2)	0.013 (3)
C114	0.054 (2)	0.060 (3)	0.058 (3)	−0.009 (2)	0.013 (2)	0.008 (2)
C115	0.062 (3)	0.053 (3)	0.038 (2)	−0.003 (2)	0.0104 (19)	−0.0081 (19)
C116	0.044 (2)	0.046 (2)	0.049 (2)	−0.0083 (17)	0.0082 (17)	−0.0093 (19)
C117	0.059 (3)	0.066 (3)	0.059 (3)	0.011 (2)	0.017 (2)	−0.007 (2)
C118	0.075 (3)	0.062 (3)	0.052 (3)	0.018 (2)	0.031 (2)	0.014 (2)
C119	0.059 (3)	0.058 (3)	0.078 (3)	0.002 (2)	0.017 (2)	0.019 (3)
C120	0.059 (3)	0.075 (3)	0.055 (3)	0.008 (2)	0.014 (2)	−0.003 (2)
C121	0.0388 (19)	0.044 (2)	0.068 (3)	−0.0187 (17)	0.0179 (19)	−0.006 (2)
C122	0.054 (2)	0.046 (2)	0.061 (3)	−0.0074 (19)	0.011 (2)	0.009 (2)
C123	0.064 (3)	0.048 (2)	0.045 (2)	−0.004 (2)	0.008 (2)	−0.003 (2)
C124	0.053 (3)	0.069 (3)	0.062 (3)	0.008 (2)	0.014 (2)	−0.003 (3)
C125	0.058 (2)	0.039 (2)	0.055 (2)	−0.0152 (18)	0.011 (2)	−0.0212 (19)
C126	0.059 (3)	0.048 (3)	0.064 (3)	0.002 (2)	0.012 (2)	0.005 (2)
C127	0.056 (3)	0.071 (3)	0.047 (2)	0.004 (2)	0.018 (2)	−0.006 (2)
C128	0.051 (2)	0.047 (2)	0.055 (3)	−0.0007 (19)	0.0084 (19)	0.007 (2)
F11	0.0634 (15)	0.0365 (12)	0.0575 (14)	−0.0077 (10)	0.0203 (12)	−0.0156 (11)
F12	0.0575 (14)	0.0547 (15)	0.0531 (14)	0.0138 (12)	0.0137 (12)	0.0110 (12)
F13	0.0715 (18)	0.0618 (18)	0.0746 (19)	0.0224 (14)	0.0281 (15)	0.0087 (15)
F14	0.0572 (14)	0.0562 (16)	0.0552 (15)	0.0081 (12)	0.0135 (12)	0.0164 (12)
F21	0.0669 (15)	0.0372 (12)	0.0455 (13)	−0.0142 (11)	0.0099 (11)	0.0050 (10)
F22	0.0459 (12)	0.0540 (14)	0.0480 (13)	−0.0022 (10)	0.0166 (10)	0.0022 (11)
F23	0.0639 (16)	0.0633 (17)	0.0605 (16)	−0.0144 (13)	0.0170 (13)	−0.0207 (13)
F24	0.0709 (17)	0.0522 (16)	0.0720 (18)	−0.0138 (13)	0.0195 (14)	−0.0145 (14)
F31	0.0635 (15)	0.0549 (15)	0.0521 (14)	−0.0063 (12)	0.0087 (12)	0.0042 (12)
F32	0.0532 (13)	0.0301 (11)	0.0548 (14)	0.0088 (9)	0.0166 (11)	0.0035 (10)
F33	0.0578 (14)	0.0635 (16)	0.0390 (12)	−0.0121 (12)	0.0142 (11)	−0.0169 (11)
F34	0.0360 (10)	0.0464 (13)	0.0495 (13)	−0.0157 (9)	0.0158 (9)	−0.0087 (10)
F41	0.0554 (13)	0.0368 (12)	0.0362 (11)	0.0144 (10)	0.0142 (9)	0.0071 (9)
F42	0.0677 (15)	0.0485 (14)	0.0518 (14)	0.0104 (12)	0.0192 (12)	0.0054 (11)
F43	0.0421 (11)	0.0514 (14)	0.0450 (12)	0.0034 (10)	0.0114 (10)	−0.0012 (11)
F44	0.0470 (12)	0.0496 (13)	0.0398 (12)	0.0039 (10)	0.0113 (10)	0.0029 (10)
N1	0.0462 (17)	0.0341 (17)	0.0499 (19)	0.0137 (14)	0.0091 (14)	0.0036 (15)
N2	0.0510 (18)	0.0389 (18)	0.0445 (18)	−0.0089 (14)	0.0158 (15)	0.0007 (15)
N3	0.0496 (18)	0.051 (2)	0.0345 (17)	0.0027 (15)	0.0095 (14)	−0.0053 (15)
N4	0.0562 (19)	0.0264 (16)	0.0444 (18)	−0.0049 (13)	0.0156 (15)	−0.0064 (13)
N5	0.0484 (19)	0.059 (2)	0.052 (2)	−0.0030 (17)	0.0071 (16)	0.0163 (18)
N6	0.060 (2)	0.056 (2)	0.059 (2)	−0.0026 (18)	0.0189 (18)	−0.0101 (19)
N7	0.055 (2)	0.052 (2)	0.053 (2)	0.0073 (17)	0.0166 (17)	0.0076 (17)
N8	0.055 (2)	0.059 (2)	0.061 (2)	0.0129 (18)	0.0069 (18)	0.019 (2)
N9	0.049 (2)	0.058 (2)	0.056 (2)	−0.0073 (17)	0.0111 (17)	−0.0119 (19)
N10	0.052 (2)	0.061 (2)	0.059 (2)	−0.0064 (18)	0.0150 (18)	−0.0028 (19)
N11	0.056 (2)	0.065 (3)	0.052 (2)	−0.0127 (18)	0.0146 (17)	−0.0170 (19)
N12	0.059 (2)	0.048 (2)	0.060 (2)	0.0188 (17)	0.0189 (18)	0.0155 (18)
N13	0.056 (2)	0.056 (2)	0.057 (2)	−0.0128 (17)	0.0088 (18)	0.0142 (19)
N14	0.067 (2)	0.053 (2)	0.050 (2)	−0.0029 (18)	0.0109 (18)	−0.0187 (18)
N15	0.057 (2)	0.052 (2)	0.067 (3)	−0.0118 (18)	0.0118 (19)	−0.018 (2)
N16	0.063 (2)	0.056 (2)	0.051 (2)	0.0269 (19)	−0.0155 (18)	−0.0141 (18)
N17	0.062 (2)	0.053 (2)	0.061 (2)	−0.0160 (18)	−0.0250 (19)	−0.0148 (19)
N18	0.061 (2)	0.053 (2)	0.065 (2)	−0.0127 (18)	0.0109 (19)	−0.012 (2)
N19	0.078 (3)	0.065 (3)	0.058 (2)	−0.034 (2)	0.022 (2)	−0.019 (2)
N20	0.058 (2)	0.050 (2)	0.0448 (19)	0.0095 (17)	−0.0227 (16)	−0.0149 (17)
N21	0.062 (2)	0.068 (3)	0.049 (2)	0.004 (2)	−0.0069 (18)	0.0012 (19)
N22	0.065 (2)	0.062 (3)	0.066 (3)	−0.013 (2)	0.010 (2)	−0.017 (2)
N23	0.056 (2)	0.075 (3)	0.068 (3)	0.022 (2)	−0.027 (2)	0.007 (2)
N24	0.053 (2)	0.083 (3)	0.060 (2)	−0.019 (2)	0.0135 (18)	−0.029 (2)
O1	0.043 (3)	0.031 (3)	0.036 (3)	−0.001 (2)	0.020 (3)	0.003 (3)
O2	0.053 (4)	0.063 (5)	0.060 (4)	−0.019 (3)	0.013 (3)	−0.019 (4)
O3	0.057 (6)	0.065 (7)	0.063 (7)	0.027 (5)	−0.023 (5)	0.005 (6)
Pd1	0.0531 (2)	0.0749 (3)	0.0569 (2)	−0.01714 (17)	0.01276 (16)	−0.02670 (19)
Pd2	0.03620 (15)	0.0685 (2)	0.0607 (2)	−0.01838 (15)	0.00742 (14)	−0.01869 (18)
Pd3	0.05428 (18)	0.03837 (17)	0.04826 (18)	0.00647 (13)	0.01827 (14)	0.00924 (13)
Pd4	0.03711 (16)	0.0568 (2)	0.0705 (2)	0.01515 (14)	0.01643 (15)	0.01109 (17)

Geometric parameters (Å, º) top

B1—F13	1.317 (5)	C68—H68	0.9300
B1—F11	1.335 (6)	C69—N9	1.343 (5)
B1—F14	1.342 (5)	C69—C70	1.374 (7)
B1—F12	1.342 (6)	C69—H69	0.9300
B2—F23	1.337 (6)	C70—C71	1.381 (7)
B2—F22	1.342 (5)	C70—H70	0.9300
B2—F21	1.343 (5)	C71—C73	1.385 (7)
B2—F24	1.351 (7)	C71—C72	1.494 (7)
B3—F31	1.308 (5)	C72—H72A	0.9600
B3—F34	1.323 (6)	C72—H72B	0.9600
B3—F33	1.327 (5)	C72—H72C	0.9600
B3—F32	1.366 (6)	C73—C74	1.386 (6)
B4—F41	1.331 (6)	C73—H73	0.9300
B4—F44	1.343 (6)	C74—N9	1.322 (4)
B4—F42	1.353 (6)	C74—C75	1.490 (7)
B4—F43	1.359 (5)	C75—C76	1.363 (7)
C1—N1	1.291 (5)	C75—N10	1.391 (4)
C1—C2	1.354 (6)	C76—C77	1.374 (8)
C1—H1	0.9300	C76—H76	0.9300
C2—C3	1.396 (8)	C77—C79	1.373 (6)
C2—H2	0.9300	C77—C78	1.467 (7)
C3—C5	1.363 (7)	C78—H78A	0.9600
C3—C4	1.494 (7)	C78—H78B	0.9600
C4—H4B	0.9600	C78—H78C	0.9600
C4—H4C	0.9600	C79—C80	1.386 (7)
C4—H4A	0.9600	C79—H79	0.9300
C5—C6	1.371 (7)	C80—N10	1.304 (5)
C5—H5	0.9300	C80—H80	0.9300
C6—N1	1.373 (5)	C81—C82	1.390 (5)
C6—C7	1.491 (6)	C81—C87	1.390 (7)
C7—N2	1.346 (4)	C81—H81	0.9300
C7—C8	1.358 (7)	C82—C83	1.390 (6)
C8—C9	1.433 (7)	C82—H82	0.9300
C8—H8	0.9300	C83—C85	1.390 (6)
C9—C11	1.365 (7)	C83—C84	1.475 (6)
C9—C10	1.485 (7)	C84—H84A	0.9600
C10—H10A	0.9600	C84—H84B	0.9600
C10—H10B	0.9600	C84—H84C	0.9600
C10—H10C	0.9600	C85—C86	1.390 (6)
C11—C12	1.377 (6)	C85—H85	0.9300
C11—H11	0.9300	C86—C87	1.390 (7)
C12—N2	1.332 (4)	C86—H86	0.9300
C12—H12	0.9300	C87—C88	1.448 (7)
C13—N3	1.346 (4)	C88—N13	1.352 (4)
C13—C14	1.359 (7)	C88—C89	1.381 (7)
C13—H13	0.9300	C89—C90	1.351 (7)
C14—C15	1.392 (8)	C89—H89	0.9300
C14—H14	0.9300	C90—N14	1.332 (5)
C15—C17	1.328 (7)	C90—C91	1.467 (8)
C15—C16	1.459 (8)	C91—C92	1.388 (7)
C16—H16A	0.9600	C91—C96	1.396 (7)
C16—H16B	0.9600	C92—C93	1.381 (7)
C16—H16C	0.9600	C92—H92	0.9300
C17—C18	1.417 (6)	C93—C94	1.394 (7)
C17—H17	0.9300	C93—H93	0.9300
C18—N3	1.350 (5)	C94—C95	1.390 (7)
C18—C19	1.426 (7)	C94—H94	0.9300
C19—N4	1.360 (5)	C95—C96	1.387 (7)
C19—C20	1.392 (7)	C95—H95	0.9300
C20—C21	1.408 (7)	C96—H96	0.9300
C20—H20	0.9300	C97—C98	1.389 (7)
C21—C23	1.331 (6)	C97—C103	1.390 (7)
C21—C22	1.515 (6)	C97—H97	0.9300
C22—H22A	0.9600	C98—C99	1.394 (8)
C22—H22B	0.9600	C98—H98	0.9300
C22—H22C	0.9600	C99—C101	1.380 (7)
C23—C24	1.355 (6)	C99—C100	1.527 (6)
C23—H23	0.9300	C100—H10D	0.9600
C24—N4	1.312 (4)	C100—H10E	0.9600
C24—H24	0.9300	C100—H10F	0.9600
C25—C31	1.364 (6)	C101—C102	1.384 (7)
C25—C26	1.386 (6)	C101—H101	0.9300
C25—H25	0.9300	C102—C103	1.401 (7)
C26—C27	1.431 (7)	C102—H102	0.9300
C26—H26	0.9300	C103—C104	1.470 (6)
C27—C29	1.317 (7)	C104—N16	1.358 (4)
C27—C28	1.448 (7)	C104—C105	1.363 (7)
C28—H28A	0.9600	C105—C106	1.395 (7)
C28—H28B	0.9600	C105—H105	0.9300
C28—H28C	0.9600	C106—N15	1.350 (5)
C29—C30	1.410 (7)	C106—C107	1.494 (6)
C29—H29	0.9300	C107—C108	1.381 (6)
C30—C31	1.311 (6)	C107—C112	1.405 (6)
C30—H30	0.9300	C108—C109	1.403 (7)
C31—C32	1.492 (6)	C108—H108	0.9300
C32—C33	1.343 (6)	C109—C110	1.397 (7)
C32—N5	1.356 (4)	C109—H109	0.9300
C33—C34	1.415 (6)	C110—C111	1.368 (6)
C33—H33	0.9300	C110—H110	0.9300
C34—N6	1.314 (5)	C111—C112	1.382 (6)
C34—C35	1.501 (6)	C111—H111	0.9300
C35—C36	1.393 (7)	C112—H112	0.9300
C35—C40	1.398 (6)	C113—C114	1.505 (7)
C36—C37	1.372 (7)	C113—H11A	0.9600
C36—H36	0.9300	C113—H11B	0.9600
C37—C38	1.402 (7)	C113—H11C	0.9600
C37—H37	0.9300	C114—N17	1.155 (5)
C38—C39	1.390 (7)	C115—C116	1.444 (6)
C38—H38	0.9300	C115—H11D	0.9600
C39—C40	1.389 (7)	C115—H11E	0.9600
C39—H39	0.9300	C115—H11F	0.9600
C40—H40	0.9300	C116—N18	1.195 (4)
C41—C42	1.380 (6)	C117—C118	1.466 (6)
C41—C47	1.387 (6)	C117—H11G	0.9600
C41—H41	0.9300	C117—H11H	0.9600
C42—C43	1.364 (7)	C117—H11I	0.9600
C42—H42	0.9300	C118—N19	1.159 (4)
C43—C45	1.372 (7)	C119—C120	1.487 (7)
C43—C44	1.498 (7)	C119—H11J	0.9600
C44—H44A	0.9600	C119—H11K	0.9600
C44—H44B	0.9600	C119—H11L	0.9600
C44—H44C	0.9600	C120—N20	1.141 (5)
C45—C46	1.391 (7)	C121—C122	1.474 (6)
C45—H45	0.9300	C121—H12A	0.9600
C46—C47	1.387 (6)	C121—H12B	0.9600
C46—H46	0.9300	C121—H12C	0.9600
C47—C48	1.513 (7)	C122—N21	1.169 (5)
C48—C49	1.342 (7)	C123—C124	1.469 (7)
C48—N7	1.346 (5)	C123—H12D	0.9600
C49—C50	1.385 (7)	C123—H12E	0.9600
C49—H49	0.9300	C123—H12F	0.9600
C50—N8	1.347 (5)	C124—N22	1.138 (5)
C50—C51	1.474 (6)	C125—C126	1.479 (7)
C51—C52	1.402 (6)	C125—H12G	0.9600
C51—C56	1.411 (6)	C125—H12H	0.9600
C52—C53	1.393 (7)	C125—H12I	0.9600
C52—H52A	0.9300	C126—N23	1.144 (5)
C53—C54	1.389 (6)	C127—C128	1.502 (6)
C53—H53A	0.9300	C127—H12J	0.9600
C54—C55	1.446 (6)	C127—H12K	0.9600
C54—H54A	0.9300	C127—H12L	0.9600
C55—C56	1.410 (6)	C128—N24	1.150 (5)
C55—H55A	0.9300	N1—Pd1	2.025 (4)
C56—H56A	0.9300	N2—Pd1	1.992 (4)
C57—N11	1.331 (4)	N3—Pd2	2.011 (3)
C57—C58	1.420 (6)	N4—Pd2	2.026 (4)
C57—H57	0.9300	N5—N6	1.365 (6)
C58—C59	1.354 (6)	N5—Pd1	2.000 (4)
C58—H58	0.9300	N6—Pd2	1.995 (4)
C59—C61	1.391 (5)	N7—N8	1.367 (6)
C59—C60	1.494 (6)	N7—Pd1	2.018 (4)
C60—H60A	0.9600	N8—Pd2	2.032 (4)
C60—H60B	0.9600	N9—Pd3	1.986 (4)
C60—H60C	0.9600	N10—Pd3	1.988 (4)
C61—C62	1.354 (6)	N11—Pd4	2.000 (4)
C61—H61	0.9300	N12—Pd4	2.025 (4)
C62—N11	1.398 (4)	N13—N14	1.394 (6)
C62—C63	1.487 (6)	N13—Pd3	2.021 (4)
C63—N12	1.331 (5)	N14—Pd4	1.984 (4)
C63—C64	1.366 (7)	N15—N16	1.329 (6)
C64—C65	1.438 (7)	N15—Pd3	2.021 (4)
C64—H64	0.9300	N16—Pd4	2.028 (4)
C65—C67	1.396 (8)	O1—H1D	0.8500
C65—C66	1.538 (7)	O1—H1C	0.8500
C66—H66A	0.9600	O2—H2E	0.8500
C66—H66B	0.9600	O2—H2F	0.8500
C66—H66C	0.9600	O3—H3D	0.8500
C67—C68	1.312 (7)	O3—H3C	0.8499
C67—H67	0.9300	Pd1—Pd2	3.0296 (5)
C68—N12	1.374 (5)	Pd3—Pd4	2.9851 (5)

F13—B1—F11	111.3 (4)	C73—C74—C75	121.0 (4)
F13—B1—F14	112.8 (3)	C76—C75—N10	121.2 (4)
F11—B1—F14	111.4 (4)	C76—C75—C74	125.7 (4)
F13—B1—F12	110.0 (4)	N10—C75—C74	112.8 (4)
F11—B1—F12	107.2 (3)	C75—C76—C77	121.5 (4)
F14—B1—F12	103.8 (4)	C75—C76—H76	119.2
F23—B2—F22	108.8 (4)	C77—C76—H76	119.2
F23—B2—F21	113.1 (4)	C79—C77—C76	116.9 (5)
F22—B2—F21	106.6 (4)	C79—C77—C78	121.6 (5)
F23—B2—F24	112.4 (5)	C76—C77—C78	121.0 (4)
F22—B2—F24	109.3 (4)	C77—C78—H78A	109.5
F21—B2—F24	106.5 (4)	C77—C78—H78B	109.5
F31—B3—F34	109.5 (4)	H78A—C78—H78B	109.5
F31—B3—F33	110.6 (4)	C77—C78—H78C	109.5
F34—B3—F33	108.0 (4)	H78A—C78—H78C	109.5
F31—B3—F32	113.8 (4)	H78B—C78—H78C	109.5
F34—B3—F32	109.4 (4)	C77—C79—C80	119.4 (5)
F33—B3—F32	105.3 (4)	C77—C79—H79	120.3
F41—B4—F44	111.5 (5)	C80—C79—H79	120.3
F41—B4—F42	109.4 (4)	N10—C80—C79	124.6 (5)
F44—B4—F42	106.7 (3)	N10—C80—H80	117.7
F41—B4—F43	109.3 (3)	C79—C80—H80	117.7
F44—B4—F43	112.1 (4)	C82—C81—C87	120.0 (4)
F42—B4—F43	107.7 (5)	C82—C81—H81	120.0
N1—C1—C2	125.4 (4)	C87—C81—H81	120.0
N1—C1—H1	117.3	C81—C82—C83	120.0 (4)
C2—C1—H1	117.3	C81—C82—H82	120.0
C1—C2—C3	118.3 (5)	C83—C82—H82	120.0
C1—C2—H2	120.8	C85—C83—C82	120.0 (4)
C3—C2—H2	120.8	C85—C83—C84	119.5 (4)
C5—C3—C2	117.4 (5)	C82—C83—C84	120.5 (4)
C5—C3—C4	119.0 (5)	C83—C84—H84A	109.5
C2—C3—C4	123.7 (4)	C83—C84—H84B	109.5
C3—C4—H4B	109.5	H84A—C84—H84B	109.5
C3—C4—H4C	109.5	C83—C84—H84C	109.5
H4B—C4—H4C	109.5	H84A—C84—H84C	109.5
C3—C4—H4A	109.5	H84B—C84—H84C	109.5
H4B—C4—H4A	109.5	C83—C85—C86	120.0 (4)
H4C—C4—H4A	109.5	C83—C85—H85	120.0
C3—C5—C6	120.7 (5)	C86—C85—H85	120.0
C3—C5—H5	119.6	C87—C86—C85	120.0 (5)
C6—C5—H5	119.6	C87—C86—H86	120.0
C5—C6—N1	120.8 (4)	C85—C86—H86	120.0
C5—C6—C7	124.7 (4)	C81—C87—C86	120.0 (5)
N1—C6—C7	114.5 (4)	C81—C87—C88	123.6 (4)
N2—C7—C8	124.7 (4)	C86—C87—C88	116.4 (5)
N2—C7—C6	113.7 (4)	N13—C88—C89	107.0 (4)
C8—C7—C6	121.4 (4)	N13—C88—C87	121.6 (4)
C7—C8—C9	118.4 (5)	C89—C88—C87	131.4 (4)
C7—C8—H8	120.8	C90—C89—C88	108.4 (5)
C9—C8—H8	120.8	C90—C89—H89	125.8
C11—C9—C8	116.0 (5)	C88—C89—H89	125.8
C11—C9—C10	124.7 (5)	N14—C90—C89	109.0 (5)
C8—C9—C10	119.2 (5)	N14—C90—C91	122.8 (4)
C9—C10—H10A	109.5	C89—C90—C91	128.2 (5)
C9—C10—H10B	109.5	C92—C91—C96	119.8 (5)
H10A—C10—H10B	109.5	C92—C91—C90	118.5 (5)
C9—C10—H10C	109.5	C96—C91—C90	121.7 (5)
H10A—C10—H10C	109.5	C93—C92—C91	120.2 (5)
H10B—C10—H10C	109.5	C93—C92—H92	119.9
C9—C11—C12	121.6 (5)	C91—C92—H92	119.9
C9—C11—H11	119.2	C92—C93—C94	120.3 (5)
C12—C11—H11	119.2	C92—C93—H93	119.8
N2—C12—C11	122.6 (4)	C94—C93—H93	119.8
N2—C12—H12	118.7	C95—C94—C93	119.4 (5)
C11—C12—H12	118.7	C95—C94—H94	120.3
N3—C13—C14	120.6 (4)	C93—C94—H94	120.3
N3—C13—H13	119.7	C96—C95—C94	120.5 (4)
C14—C13—H13	119.7	C96—C95—H95	119.7
C13—C14—C15	120.4 (5)	C94—C95—H95	119.7
C13—C14—H14	119.8	C95—C96—C91	119.7 (5)
C15—C14—H14	119.8	C95—C96—H96	120.1
C17—C15—C14	119.7 (5)	C91—C96—H96	120.1
C17—C15—C16	118.8 (6)	C98—C97—C103	120.5 (6)
C14—C15—C16	119.6 (5)	C98—C97—H97	119.8
C15—C16—H16A	109.5	C103—C97—H97	119.8
C15—C16—H16B	109.5	C97—C98—C99	119.4 (5)
H16A—C16—H16B	109.5	C97—C98—H98	120.3
C15—C16—H16C	109.5	C99—C98—H98	120.3
H16A—C16—H16C	109.5	C101—C99—C98	120.0 (4)
H16B—C16—H16C	109.5	C101—C99—C100	120.6 (5)
C15—C17—C18	118.7 (5)	C98—C99—C100	118.5 (4)
C15—C17—H17	120.7	C99—C100—H10D	109.5
C18—C17—H17	120.7	C99—C100—H10E	109.5
N3—C18—C17	121.1 (4)	H10D—C100—H10E	109.5
N3—C18—C19	115.1 (4)	C99—C100—H10F	109.5
C17—C18—C19	123.7 (5)	H10D—C100—H10F	109.5
N4—C19—C20	119.4 (4)	H10E—C100—H10F	109.5
N4—C19—C18	116.8 (4)	C99—C101—C102	121.1 (5)
C20—C19—C18	123.8 (4)	C99—C101—H101	119.4
C19—C20—C21	119.3 (4)	C102—C101—H101	119.4
C19—C20—H20	120.3	C101—C102—C103	119.0 (5)
C21—C20—H20	120.3	C101—C102—H102	120.5
C23—C21—C20	116.9 (4)	C103—C102—H102	120.5
C23—C21—C22	124.9 (4)	C97—C103—C102	119.9 (4)
C20—C21—C22	118.2 (4)	C97—C103—C104	118.7 (4)
C21—C22—H22A	109.5	C102—C103—C104	121.2 (4)
C21—C22—H22B	109.5	N16—C104—C105	108.4 (4)
H22A—C22—H22B	109.5	N16—C104—C103	125.3 (4)
C21—C22—H22C	109.5	C105—C104—C103	126.3 (4)
H22A—C22—H22C	109.5	C104—C105—C106	107.6 (5)
H22B—C22—H22C	109.5	C104—C105—H105	126.2
C21—C23—C24	123.2 (5)	C106—C105—H105	126.2
C21—C23—H23	118.4	N15—C106—C105	105.2 (4)
C24—C23—H23	118.4	N15—C106—C107	127.8 (4)
N4—C24—C23	120.5 (4)	C105—C106—C107	126.9 (4)
N4—C24—H24	119.8	C108—C107—C112	119.4 (4)
C23—C24—H24	119.8	C108—C107—C106	118.8 (4)
C31—C25—C26	121.4 (4)	C112—C107—C106	121.7 (4)
C31—C25—H25	119.3	C107—C108—C109	121.2 (4)
C26—C25—H25	119.3	C107—C108—H108	119.4
C25—C26—C27	119.1 (4)	C109—C108—H108	119.4
C25—C26—H26	120.5	C110—C109—C108	117.8 (4)
C27—C26—H26	120.5	C110—C109—H109	121.1
C29—C27—C26	117.4 (4)	C108—C109—H109	121.1
C29—C27—C28	120.1 (4)	C111—C110—C109	121.5 (4)
C26—C27—C28	121.8 (4)	C111—C110—H110	119.2
C27—C28—H28A	109.5	C109—C110—H110	119.2
C27—C28—H28B	109.5	C110—C111—C112	120.4 (4)
H28A—C28—H28B	109.5	C110—C111—H111	119.8
C27—C28—H28C	109.5	C112—C111—H111	119.8
H28A—C28—H28C	109.5	C111—C112—C107	119.7 (4)
H28B—C28—H28C	109.5	C111—C112—H112	120.2
C27—C29—C30	121.6 (5)	C107—C112—H112	120.2
C27—C29—H29	119.2	C114—C113—H11A	109.5
C30—C29—H29	119.2	C114—C113—H11B	109.5
C31—C30—C29	121.9 (5)	H11A—C113—H11B	109.5
C31—C30—H30	119.0	C114—C113—H11C	109.5
C29—C30—H30	119.0	H11A—C113—H11C	109.5
C30—C31—C25	118.6 (4)	H11B—C113—H11C	109.5
C30—C31—C32	120.7 (4)	N17—C114—C113	176.7 (5)
C25—C31—C32	120.5 (4)	C116—C115—H11D	109.5
C33—C32—N5	109.2 (3)	C116—C115—H11E	109.5
C33—C32—C31	127.8 (4)	H11D—C115—H11E	109.5
N5—C32—C31	123.0 (4)	C116—C115—H11F	109.5
C32—C33—C34	105.2 (4)	H11D—C115—H11F	109.5
C32—C33—H33	127.4	H11E—C115—H11F	109.5
C34—C33—H33	127.4	N18—C116—C115	173.9 (4)
N6—C34—C33	109.5 (4)	C118—C117—H11G	109.5
N6—C34—C35	122.4 (3)	C118—C117—H11H	109.5
C33—C34—C35	128.0 (4)	H11G—C117—H11H	109.5
C36—C35—C40	118.7 (4)	C118—C117—H11I	109.5
C36—C35—C34	119.0 (4)	H11G—C117—H11I	109.5
C40—C35—C34	122.2 (4)	H11H—C117—H11I	109.5
C37—C36—C35	120.8 (5)	N19—C118—C117	179.0 (6)
C37—C36—H36	119.6	C120—C119—H11J	109.5
C35—C36—H36	119.6	C120—C119—H11K	109.5
C36—C37—C38	120.2 (5)	H11J—C119—H11K	109.5
C36—C37—H37	119.9	C120—C119—H11L	109.5
C38—C37—H37	119.9	H11J—C119—H11L	109.5
C39—C38—C37	119.8 (5)	H11K—C119—H11L	109.5
C39—C38—H38	120.1	N20—C120—C119	179.0 (6)
C37—C38—H38	120.1	C122—C121—H12A	109.5
C40—C39—C38	119.4 (5)	C122—C121—H12B	109.5
C40—C39—H39	120.3	H12A—C121—H12B	109.5
C38—C39—H39	120.3	C122—C121—H12C	109.5
C39—C40—C35	121.0 (4)	H12A—C121—H12C	109.5
C39—C40—H40	119.5	H12B—C121—H12C	109.5
C35—C40—H40	119.5	N21—C122—C121	178.5 (5)
C42—C41—C47	119.5 (4)	C124—C123—H12D	109.5
C42—C41—H41	120.3	C124—C123—H12E	109.5
C47—C41—H41	120.3	H12D—C123—H12E	109.5
C43—C42—C41	119.0 (4)	C124—C123—H12F	109.5
C43—C42—H42	120.5	H12D—C123—H12F	109.5
C41—C42—H42	120.5	H12E—C123—H12F	109.5
C42—C43—C45	123.2 (5)	N22—C124—C123	175.5 (5)
C42—C43—C44	117.3 (5)	C126—C125—H12G	109.5
C45—C43—C44	118.7 (5)	C126—C125—H12H	109.5
C43—C44—H44A	109.5	H12G—C125—H12H	109.5
C43—C44—H44B	109.5	C126—C125—H12I	109.5
H44A—C44—H44B	109.5	H12G—C125—H12I	109.5
C43—C44—H44C	109.5	H12H—C125—H12I	109.5
H44A—C44—H44C	109.5	N23—C126—C125	178.6 (5)
H44B—C44—H44C	109.5	C128—C127—H12J	109.5
C43—C45—C46	117.9 (5)	C128—C127—H12K	109.5
C43—C45—H45	121.1	H12J—C127—H12K	109.5
C46—C45—H45	121.1	C128—C127—H12L	109.5
C47—C46—C45	119.9 (4)	H12J—C127—H12L	109.5
C47—C46—H46	120.1	H12K—C127—H12L	109.5
C45—C46—H46	120.1	N24—C128—C127	177.7 (5)
C41—C47—C46	120.5 (4)	C1—N1—C6	117.1 (3)
C41—C47—C48	114.8 (4)	C1—N1—Pd1	128.8 (2)
C46—C47—C48	124.7 (4)	C6—N1—Pd1	114.0 (2)
C49—C48—N7	111.8 (4)	C12—N2—C7	116.6 (3)
C49—C48—C47	126.1 (4)	C12—N2—Pd1	126.6 (2)
N7—C48—C47	122.1 (4)	C7—N2—Pd1	116.7 (2)
C48—C49—C50	105.5 (5)	C13—N3—C18	119.3 (3)
C48—C49—H49	127.2	C13—N3—Pd2	126.2 (2)
C50—C49—H49	127.2	C18—N3—Pd2	114.5 (2)
N8—C50—C49	107.6 (4)	C24—N4—C19	120.6 (3)
N8—C50—C51	125.1 (4)	C24—N4—Pd2	126.7 (2)
C49—C50—C51	127.2 (4)	C19—N4—Pd2	112.7 (2)
C52—C51—C56	117.7 (4)	C32—N5—N6	108.5 (3)
C52—C51—C50	118.8 (4)	C32—N5—Pd1	136.7 (3)
C56—C51—C50	123.5 (4)	N6—N5—Pd1	114.7 (3)
C53—C52—C51	121.4 (4)	C34—N6—N5	107.6 (3)
C53—C52—H52A	119.3	C34—N6—Pd2	137.6 (3)
C51—C52—H52A	119.3	N5—N6—Pd2	114.6 (3)
C54—C53—C52	121.0 (4)	C48—N7—N8	105.2 (3)
C54—C53—H53A	119.5	C48—N7—Pd1	137.9 (3)
C52—C53—H53A	119.5	N8—N7—Pd1	115.7 (3)
C53—C54—C55	119.5 (4)	C50—N8—N7	109.6 (3)
C53—C54—H54A	120.2	C50—N8—Pd2	136.5 (3)
C55—C54—H54A	120.2	N7—N8—Pd2	112.8 (3)
C56—C55—C54	117.5 (4)	C74—N9—C69	117.9 (3)
C56—C55—H55A	121.3	C74—N9—Pd3	116.5 (2)
C54—C55—H55A	121.3	C69—N9—Pd3	125.5 (2)
C55—C56—C51	122.4 (4)	C80—N10—C75	116.3 (3)
C55—C56—H56A	118.8	C80—N10—Pd3	128.8 (3)
C51—C56—H56A	118.8	C75—N10—Pd3	114.8 (2)
N11—C57—C58	119.2 (4)	C57—N11—C62	119.3 (3)
N11—C57—H57	120.4	C57—N11—Pd4	125.8 (3)
C58—C57—H57	120.4	C62—N11—Pd4	114.8 (2)
C59—C58—C57	122.2 (4)	C63—N12—C68	117.5 (3)
C59—C58—H58	118.9	C63—N12—Pd4	115.4 (2)
C57—C58—H58	118.9	C68—N12—Pd4	126.5 (2)
C58—C59—C61	117.0 (4)	C88—N13—N14	107.9 (3)
C58—C59—C60	124.4 (4)	C88—N13—Pd3	139.3 (2)
C61—C59—C60	118.5 (3)	N14—N13—Pd3	112.8 (3)
C59—C60—H60A	109.5	C90—N14—N13	107.7 (3)
C59—C60—H60B	109.5	C90—N14—Pd4	138.2 (3)
H60A—C60—H60B	109.5	N13—N14—Pd4	114.0 (3)
C59—C60—H60C	109.5	N16—N15—C106	111.5 (3)
H60A—C60—H60C	109.5	N16—N15—Pd3	113.7 (3)
H60B—C60—H60C	109.5	C106—N15—Pd3	134.2 (3)
C62—C61—C59	121.2 (3)	N15—N16—C104	107.2 (3)
C62—C61—H61	119.4	N15—N16—Pd4	114.5 (3)
C59—C61—H61	119.4	C104—N16—Pd4	136.1 (3)
C61—C62—N11	120.9 (3)	H1D—O1—H1C	109.5
C61—C62—C63	125.5 (4)	H2E—O2—H2F	109.5
N11—C62—C63	113.2 (4)	H3D—O3—H3C	109.5
N12—C63—C64	122.8 (4)	N2—Pd1—N5	96.55 (15)
N12—C63—C62	115.3 (4)	N2—Pd1—N7	173.99 (14)
C64—C63—C62	121.8 (4)	N5—Pd1—N7	85.25 (16)
C63—C64—C65	118.9 (5)	N2—Pd1—N1	80.86 (14)
C63—C64—H64	120.5	N5—Pd1—N1	176.41 (14)
C65—C64—H64	120.5	N7—Pd1—N1	97.08 (15)
C67—C65—C64	116.2 (5)	N2—Pd1—Pd2	110.21 (10)
C67—C65—C66	122.3 (5)	N5—Pd1—Pd2	65.26 (11)
C64—C65—C66	121.5 (5)	N7—Pd1—Pd2	65.32 (12)
C65—C66—H66A	109.5	N1—Pd1—Pd2	113.21 (10)
C65—C66—H66B	109.5	N6—Pd2—N3	175.58 (17)
H66A—C66—H66B	109.5	N6—Pd2—N4	95.42 (16)
C65—C66—H66C	109.5	N3—Pd2—N4	80.70 (14)
H66A—C66—H66C	109.5	N6—Pd2—N8	86.32 (17)
H66B—C66—H66C	109.5	N3—Pd2—N8	97.39 (16)
C68—C67—C65	120.8 (5)	N4—Pd2—N8	175.13 (16)
C68—C67—H67	119.6	N6—Pd2—Pd1	65.48 (12)
C65—C67—H67	119.6	N3—Pd2—Pd1	113.79 (10)
C67—C68—N12	123.6 (5)	N4—Pd2—Pd1	110.41 (9)
C67—C68—H68	118.2	N8—Pd2—Pd1	66.18 (12)
N12—C68—H68	118.2	N9—Pd3—N10	81.11 (16)
N9—C69—C70	120.8 (4)	N9—Pd3—N15	96.34 (17)
N9—C69—H69	119.6	N10—Pd3—N15	175.95 (18)
C70—C69—H69	119.6	N9—Pd3—N13	173.97 (17)
C69—C70—C71	121.7 (5)	N10—Pd3—N13	96.58 (17)
C69—C70—H70	119.1	N15—Pd3—N13	85.65 (17)
C71—C70—H70	119.1	N9—Pd3—Pd4	109.37 (12)
C70—C71—C73	116.8 (5)	N10—Pd3—Pd4	111.65 (12)
C70—C71—C72	121.9 (5)	N15—Pd3—Pd4	66.14 (11)
C73—C71—C72	120.8 (5)	N13—Pd3—Pd4	66.22 (10)
C71—C72—H72A	109.5	N14—Pd4—N11	173.98 (16)
C71—C72—H72B	109.5	N14—Pd4—N12	96.01 (15)
H72A—C72—H72B	109.5	N11—Pd4—N12	80.94 (15)
C71—C72—H72C	109.5	N14—Pd4—N16	85.93 (16)
H72A—C72—H72C	109.5	N11—Pd4—N16	96.78 (16)
H72B—C72—H72C	109.5	N12—Pd4—N16	175.73 (16)
C71—C73—C74	118.2 (5)	N14—Pd4—Pd3	66.95 (12)
C71—C73—H73	120.9	N11—Pd4—Pd3	109.26 (11)
C74—C73—H73	120.9	N12—Pd4—Pd3	111.70 (11)
N9—C74—C73	124.1 (4)	N16—Pd4—Pd3	65.54 (14)
N9—C74—C75	114.8 (4)

Hydrogen-bond geometry (Å, º) top

D—H···A	D—H	H···A	D···A	D—H···A
O1—H1D···F31	0.85	2.16	2.825 (10)	135
O2—H2F···O3ⁱ	0.85	2.11	2.752 (10)	132
O2—H2E···O3ⁱⁱ	0.85	2.13	2.752 (10)	130
C5—H5···F11ⁱⁱⁱ	0.93	2.34	3.149 (5)	146
C11—H11···F31^iv	0.93	2.45	3.149 (5)	132
C127—H12J···F11	0.96	2.51	3.300 (5)	140
C127—H12J···F12	0.96	2.55	3.361 (5)	143
C14—H14···F32^v	0.93	2.26	3.100 (5)	151
C16—H16B···F32^v	0.96	2.32	3.199 (6)	153
C16—H16C···N22ⁱⁱⁱ	0.96	2.30	3.094 (6)	139
C17—H17···F22^iv	0.93	2.23	3.129 (5)	163
C46—H46···N1	0.93	2.60	3.465 (4)	155
C53—H53A···F31^vi	0.93	2.55	3.364 (4)	147
C56—H56A···N3	0.93	2.53	3.426 (4)	162
C67—H67···F43	0.93	2.24	3.011 (5)	140
C69—H69···N15	0.93	2.60	3.127 (5)	116
C73—H73···F12	0.93	2.33	3.209 (5)	157
C79—H79···F42	0.93	2.46	3.231 (4)	140
C98—H98···F34	0.93	2.49	3.223 (5)	136
C102—H102···N11	0.93	2.60	3.508 (5)	165

Symmetry codes: (i) −x+1, −y+2, −z+1; (ii) x+1, y, z; (iii) x−1, y, z; (iv) −x, y−1/2, −z+1/2; (v) −x, −y+1, −z+1; (vi) x, y−1, z.

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