Bis(μ-3,5-dimethyl­pyrazolato-κ2N:N′)bis­[(4,4′-dimethyl-2,2′-bipyridine-κ2N,N′)palladium(II)] bis­(hexa­fluoro­phosphate) acetonitrile disolvate

Huang, H.-P.; Wu, Q.; Mei, G.-Q.

doi:10.1107/S1600536806048926

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Bis(μ-3,5-dimethylpyrazolato-κ²N:N′)bis[(4,4′-dimethyl-2,2′-bipyridine-κ²N,N′)palladium(II)] bis(hexafluorophosphate) acetonitrile disolvate

H.-P. Huang, Q. Wu and G.-Q. Mei

In the title complex, [Pd₂(C₅H₇N₂)₂(C₁₂H₁₂N₂)₂](PF₆)₂·2CH₃CN, two Pd(dmbpy) units (dmbpy is 4,4′-dimethyl-2,2′-bipyridine) are bridged by two pyrazolate ligands in an exodentate fashion. The six-membered ring consisting of the two Pd atoms and the four pyrazole N atoms has a boat-shaped conformation. One acetonitrile solvent molecule is located in the clip-like cavity between the two Pd(dmbpy) entities.

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Supporting information

	Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536806048926/ng2152sup1.cif Contains datablocks global, I
	Structure factor file (CIF format) https://doi.org/10.1107/S1600536806048926/ng2152Isup2.hkl Contains datablock I

CCDC reference: 630189

checkCIF report

Key indicators

Single-crystal X-ray study
T = 293 K
Mean (C-C) = 0.009 Å
Disorder in solvent or counterion
R factor = 0.063
wR factor = 0.169
Data-to-parameter ratio = 15.3

checkCIF/PLATON results

No syntax errors found



Alert level C
PLAT042_ALERT_1_C Calc. and Rep. MoietyFormula Strings Differ ....          ?
PLAT244_ALERT_4_C Low   'Solvent' Ueq as Compared to Neighbors for         P1
PLAT244_ALERT_4_C Low   'Solvent' Ueq as Compared to Neighbors for         P2
PLAT244_ALERT_4_C Low   'Solvent' Ueq as Compared to Neighbors for        C35
PLAT244_ALERT_4_C Low   'Solvent' Ueq as Compared to Neighbors for        C37
PLAT244_ALERT_4_C Low   'Solvent' Ueq as Compared to Neighbors for        C39
PLAT302_ALERT_4_C Anion/Solvent Disorder .........................      43.00 Perc.
PLAT342_ALERT_3_C Low Bond Precision on C-C bonds (x 1000) Ang ...          9

Alert level G
FORMU01_ALERT_1_G  There is a discrepancy between the atom counts in the
            _chemical_formula_sum and _chemical_formula_moiety. This is
            usually due to the moiety formula being in the wrong format.
            Atom count from _chemical_formula_sum:   C38 H44 F12 N10 P2 Pd2
            Atom count from _chemical_formula_moiety:C42 H50 F24 N12 P4 Pd2
PLAT199_ALERT_1_G Check the Reported _cell_measurement_temperature        293 K
PLAT200_ALERT_1_G Check the Reported _diffrn_ambient_temperature .        293 K

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

   4 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
   6 ALERT type 4 Improvement, methodology, query or suggestion
   0 ALERT type 5 Informative message, check

Computing details top

Data collection: SMART (Bruker, 2001); cell refinement: SAINT-Plus (Bruker, 2001); data reduction: SAINT-Plus; program(s) used to solve structure: SHELXS97 (Sheldrick, 1997); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: PLATON (Spek, 2003); software used to prepare material for publication: PLATON.

Bis(µ-3,5-dimethylpyrazolato-κ²N:N')bis[(4,4'-dimethyl- 2,2'-bipyridine-κ²N,N')palladium(II)] bis(hexafluorophosphate) acetonitrile disolvate top

Crystal data top

[Pd₂(C₅H₇N₂)₂(C₁₂H₁₂N₂)₂](PF₆)₂·2C₂H₃N	F(000) = 4576
M_r = 1143.57	D_x = 1.483 Mg m⁻³
Orthorhombic, Pbca	Mo Kα radiation, λ = 0.71073 Å
Hall symbol: -P 2ac 2ab	Cell parameters from 7323 reflections
a = 15.7488 (7) Å	θ = 2.1–27.5°
b = 25.5058 (9) Å	µ = 0.85 mm⁻¹
c = 25.5058 (9) Å	T = 293 K
V = 10245.3 (7) Å³	Prism, yellow
Z = 8	0.38 × 0.24 × 0.22 mm

Data collection top

Bruker SMART APEX CCD area-detector diffractometer	9713 reflections with I > 2σ(I)
Graphite monochromator	R_int = 0.044
φ and ω scans	θ_max = 27.0°, θ_min = 2.1°
Absorption correction: multi-scan (SADABS; Bruker, 2001)	h = −19→19
T_min = 0.78, T_max = 0.83	k = −32→32
72334 measured reflections	l = −25→32
11087 independent reflections

Refinement top

Refinement on F²	Primary atom site location: structure-invariant direct methods
Least-squares matrix: full	Secondary atom site location: difference Fourier map
R[F² > 2σ(F²)] = 0.063	Hydrogen site location: inferred from neighbouring sites
wR(F²) = 0.169	H-atom parameters constrained
S = 1.03	w = 1/[σ²(F_o²) + (0.0771P)² + 27.5536P] where P = (F_o² + 2F_c²)/3
11087 reflections	(Δ/σ)_max = 0.001
724 parameters	Δρ_max = 0.76 e Å⁻³
174 restraints	Δρ_min = −0.47 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)
Pd1	0.69116 (2)	0.605299 (16)	0.509633 (15)	0.04439 (13)
Pd2	0.76042 (3)	0.707258 (16)	0.564592 (14)	0.04702 (13)
P1	0.42062 (13)	0.66349 (8)	0.25822 (7)	0.0796 (5)
F1	0.3970 (9)	0.6114 (3)	0.2883 (5)	0.116 (4)	0.642 (8)
F2	0.3312 (6)	0.6663 (7)	0.2315 (6)	0.134 (5)	0.642 (8)
F3	0.4474 (12)	0.7152 (5)	0.2292 (6)	0.172 (6)	0.642 (8)
F4	0.5113 (6)	0.6627 (7)	0.2858 (6)	0.150 (5)	0.642 (8)
F5	0.3854 (9)	0.6974 (5)	0.3053 (4)	0.140 (5)	0.642 (8)
F6	0.4550 (10)	0.6298 (5)	0.2117 (4)	0.178 (6)	0.642 (8)
F1'	0.3831 (18)	0.6282 (8)	0.3032 (7)	0.138 (8)	0.358 (8)
F2'	0.3282 (9)	0.6816 (11)	0.2429 (11)	0.134 (8)	0.358 (8)
F3'	0.4575 (17)	0.6972 (8)	0.2119 (7)	0.126 (7)	0.358 (8)
F4'	0.5137 (9)	0.6456 (11)	0.2728 (11)	0.157 (9)	0.358 (8)
F5'	0.4280 (17)	0.7113 (7)	0.2964 (8)	0.161 (9)	0.358 (8)
F6'	0.4115 (16)	0.6152 (7)	0.2199 (8)	0.152 (8)	0.358 (8)
P2	0.23097 (13)	0.58588 (11)	0.60629 (10)	0.0976 (7)
F7	0.1377 (4)	0.5736 (5)	0.5906 (5)	0.149 (5)	0.642 (8)
F8	0.2531 (7)	0.5860 (5)	0.5453 (3)	0.148 (4)	0.642 (8)
F9	0.3260 (6)	0.6014 (6)	0.6162 (7)	0.202 (6)	0.642 (8)
F10	0.2062 (9)	0.5965 (4)	0.6642 (3)	0.160 (4)	0.642 (8)
F11	0.2070 (8)	0.6478 (3)	0.5966 (4)	0.152 (4)	0.642 (8)
F12	0.2526 (8)	0.5280 (3)	0.6135 (6)	0.172 (4)	0.642 (8)
F7'	0.1525 (8)	0.5452 (6)	0.6025 (8)	0.144 (6)	0.358 (8)
F8'	0.2109 (15)	0.6072 (8)	0.5523 (5)	0.176 (7)	0.358 (8)
F9'	0.3138 (10)	0.6183 (9)	0.6111 (10)	0.216 (10)	0.358 (8)
F10'	0.2563 (14)	0.5529 (8)	0.6578 (6)	0.181 (7)	0.358 (8)
F11'	0.1775 (13)	0.6218 (7)	0.6410 (8)	0.191 (7)	0.358 (8)
F12'	0.2794 (8)	0.5382 (6)	0.5759 (7)	0.126 (5)	0.358 (8)
C1	0.6537 (4)	0.5322 (2)	0.5993 (2)	0.0574 (13)
H1	0.7115	0.5332	0.6065	0.069*
C2	0.6007 (4)	0.5050 (2)	0.6325 (2)	0.0640 (15)
H2	0.6233	0.4874	0.6612	0.077*
C3	0.5135 (4)	0.5034 (2)	0.6233 (2)	0.0599 (14)
C4	0.4529 (5)	0.4756 (3)	0.6602 (3)	0.0795 (19)
H4A	0.4157	0.4533	0.6404	0.119*
H4B	0.4198	0.5010	0.6790	0.119*
H4C	0.4847	0.4547	0.6847	0.119*
C5	0.4844 (3)	0.5286 (2)	0.5794 (2)	0.0504 (12)
H5	0.4268	0.5275	0.5713	0.060*
C6	0.5392 (3)	0.55558 (19)	0.54703 (19)	0.0442 (10)
C7	0.5127 (3)	0.5858 (2)	0.50108 (19)	0.0444 (10)
C8	0.4294 (3)	0.5875 (2)	0.4828 (2)	0.0511 (12)
H8	0.3874	0.5679	0.4993	0.061*
C9	0.4094 (4)	0.6185 (2)	0.4396 (2)	0.0578 (14)
C10	0.3189 (4)	0.6210 (3)	0.4195 (3)	0.083 (2)
H10A	0.3117	0.6521	0.3987	0.124*
H10B	0.2804	0.6219	0.4486	0.124*
H10C	0.3074	0.5907	0.3983	0.124*
C11	0.4744 (4)	0.6475 (3)	0.4170 (2)	0.0625 (15)
H11	0.4628	0.6693	0.3887	0.075*
C12	0.5555 (4)	0.6441 (3)	0.4361 (2)	0.0597 (14)
H12	0.5982	0.6636	0.4202	0.072*
C13	0.7610 (4)	0.6803 (3)	0.6787 (2)	0.0647 (15)
H13	0.7970	0.6528	0.6698	0.078*
C14	0.7379 (4)	0.6864 (3)	0.7296 (2)	0.0709 (17)
H14	0.7563	0.6625	0.7547	0.085*
C15	0.6869 (4)	0.7281 (3)	0.7445 (2)	0.0666 (16)
C16	0.6626 (6)	0.7381 (4)	0.8006 (3)	0.105 (3)
H16A	0.6167	0.7628	0.8018	0.158*
H16B	0.7105	0.7520	0.8192	0.158*
H16C	0.6451	0.7058	0.8166	0.158*
C17	0.6578 (4)	0.7617 (3)	0.7048 (2)	0.0598 (14)
H17	0.6228	0.7898	0.7130	0.072*
C18	0.6811 (3)	0.7528 (2)	0.6540 (2)	0.0488 (11)
C19	0.6481 (3)	0.7839 (2)	0.6098 (2)	0.0493 (11)
C20	0.5902 (4)	0.8243 (2)	0.6140 (2)	0.0575 (13)
H20	0.5705	0.8338	0.6470	0.069*
C21	0.5606 (4)	0.8514 (3)	0.5703 (2)	0.0626 (15)
C22	0.4973 (5)	0.8952 (3)	0.5749 (3)	0.089 (2)
H22A	0.5256	0.9263	0.5867	0.133*
H22B	0.4541	0.8856	0.5997	0.133*
H22C	0.4718	0.9015	0.5413	0.133*
C23	0.5920 (4)	0.8358 (3)	0.5231 (2)	0.0636 (15)
H23	0.5739	0.8523	0.4925	0.076*
C24	0.6512 (4)	0.7952 (2)	0.5201 (2)	0.0582 (14)
H24	0.6723	0.7857	0.4874	0.070*
C25	0.8509 (5)	0.5080 (3)	0.5210 (3)	0.082 (2)
H25A	0.8356	0.4834	0.5479	0.124*
H25B	0.9020	0.4966	0.5040	0.124*
H25C	0.8059	0.5103	0.4957	0.124*
C26	0.8654 (3)	0.5612 (2)	0.5453 (2)	0.0552 (13)
C27	0.9355 (4)	0.5823 (3)	0.5699 (2)	0.0666 (16)
H27	0.9868	0.5653	0.5760	0.080*
C28	0.9155 (3)	0.6339 (3)	0.5840 (2)	0.0587 (14)
C29	0.9666 (5)	0.6750 (3)	0.6102 (3)	0.089 (2)
H29A	0.9410	0.6838	0.6432	0.134*
H29B	0.9689	0.7056	0.5884	0.134*
H29C	1.0232	0.6621	0.6161	0.134*
C30	0.7581 (5)	0.6121 (3)	0.3786 (2)	0.079 (2)
H30A	0.7533	0.5805	0.3988	0.119*
H30B	0.8025	0.6082	0.3532	0.119*
H30C	0.7053	0.6188	0.3611	0.119*
C31	0.7787 (4)	0.6572 (2)	0.4145 (2)	0.0550 (13)
C32	0.8278 (4)	0.7021 (2)	0.4071 (2)	0.0637 (15)
H32	0.8547	0.7120	0.3761	0.076*
C33	0.8292 (4)	0.7289 (2)	0.4534 (2)	0.0564 (13)
C34	0.8739 (5)	0.7783 (3)	0.4692 (3)	0.081 (2)
H34A	0.8482	0.8076	0.4518	0.121*
H34B	0.9327	0.7760	0.4595	0.121*
H34C	0.8695	0.7828	0.5065	0.121*
N1	0.6243 (3)	0.55719 (17)	0.55722 (16)	0.0477 (9)
N2	0.5750 (3)	0.61367 (18)	0.47713 (16)	0.0491 (10)
N3	0.7341 (3)	0.71233 (18)	0.64111 (16)	0.0506 (10)
N4	0.6791 (3)	0.76927 (18)	0.56272 (16)	0.0493 (10)
N5	0.8039 (3)	0.59830 (17)	0.54523 (18)	0.0491 (10)
N6	0.7502 (3)	0.65772 (18)	0.46354 (16)	0.0501 (10)
N7	0.8342 (3)	0.64258 (19)	0.56943 (17)	0.0517 (10)
N8	0.7813 (3)	0.70231 (18)	0.48757 (16)	0.0523 (10)
N9	0.5472 (7)	0.6658 (4)	0.6075 (5)	0.141 (4)
C35	0.5081 (8)	0.6643 (4)	0.6444 (5)	0.114 (3)
C36	0.4509 (10)	0.6659 (6)	0.6894 (6)	0.184 (6)
H36A	0.4229	0.6327	0.6930	0.276*
H36B	0.4092	0.6929	0.6841	0.276*
H36C	0.4828	0.6733	0.7206	0.276*
N10	0.1750 (9)	0.5449 (6)	0.3492 (6)	0.098 (4)	0.50
C37	0.1864 (9)	0.5530 (7)	0.3079 (7)	0.080 (4)	0.50
C38	0.2009 (14)	0.5700 (10)	0.2543 (9)	0.130 (7)	0.50
H38A	0.2205	0.5410	0.2338	0.195*	0.50
H38B	0.2429	0.5973	0.2540	0.195*	0.50
H38C	0.1488	0.5831	0.2398	0.195*	0.50
N11	0.4043 (17)	0.5748 (10)	0.7831 (9)	0.151 (8)	0.50
C39	0.4664 (19)	0.5547 (11)	0.7890 (9)	0.120 (7)	0.50
C40	0.5273 (15)	0.5147 (9)	0.8050 (8)	0.126 (7)	0.50
H40A	0.5494	0.5231	0.8390	0.188*	0.50
H40B	0.5730	0.5133	0.7801	0.188*	0.50
H40C	0.4996	0.4812	0.8063	0.188*	0.50

Atomic displacement parameters (Å²) top

	U¹¹	U²²	U³³	U¹²	U¹³	U²³
Pd1	0.0366 (2)	0.0566 (2)	0.0400 (2)	−0.00132 (16)	−0.00208 (14)	0.00107 (16)
Pd2	0.0434 (2)	0.0594 (2)	0.0383 (2)	−0.00114 (17)	0.00063 (15)	−0.00286 (16)
P1	0.0805 (12)	0.1043 (14)	0.0540 (9)	−0.0089 (11)	−0.0039 (9)	0.0150 (9)
F1	0.131 (7)	0.099 (6)	0.117 (9)	−0.011 (6)	0.027 (6)	0.027 (6)
F2	0.102 (7)	0.201 (13)	0.099 (7)	0.003 (7)	−0.037 (6)	−0.010 (8)
F3	0.202 (12)	0.144 (10)	0.171 (13)	−0.028 (10)	0.015 (10)	0.080 (10)
F4	0.093 (7)	0.157 (12)	0.200 (11)	−0.027 (6)	−0.034 (7)	0.029 (9)
F5	0.187 (14)	0.142 (9)	0.091 (6)	0.038 (9)	−0.026 (7)	−0.017 (6)
F6	0.232 (18)	0.200 (13)	0.104 (7)	0.024 (11)	0.073 (9)	−0.028 (8)
F1'	0.179 (16)	0.169 (16)	0.067 (9)	−0.053 (14)	0.009 (10)	0.014 (11)
F2'	0.080 (10)	0.190 (17)	0.133 (15)	0.043 (10)	−0.007 (9)	−0.025 (13)
F3'	0.131 (11)	0.162 (16)	0.083 (10)	0.015 (12)	0.032 (9)	0.039 (11)
F4'	0.081 (10)	0.157 (18)	0.234 (18)	−0.003 (10)	−0.061 (11)	0.073 (15)
F5'	0.22 (2)	0.130 (13)	0.131 (14)	−0.024 (14)	−0.027 (14)	−0.051 (11)
F6'	0.19 (2)	0.145 (13)	0.121 (13)	−0.013 (14)	0.021 (13)	−0.043 (11)
P2	0.0608 (12)	0.134 (2)	0.0981 (16)	0.0078 (12)	−0.0108 (11)	−0.0144 (15)
F7	0.046 (4)	0.253 (13)	0.148 (8)	0.020 (6)	−0.018 (5)	−0.002 (10)
F8	0.138 (8)	0.170 (10)	0.136 (7)	0.009 (7)	0.067 (6)	−0.033 (7)
F9	0.112 (8)	0.183 (12)	0.310 (15)	−0.019 (8)	−0.072 (9)	−0.056 (11)
F10	0.265 (12)	0.139 (9)	0.076 (5)	0.029 (8)	−0.008 (7)	0.007 (5)
F11	0.215 (10)	0.126 (7)	0.115 (7)	0.055 (7)	0.035 (7)	−0.001 (6)
F12	0.171 (9)	0.118 (7)	0.228 (12)	0.018 (7)	−0.037 (9)	0.004 (8)
F7'	0.066 (9)	0.207 (15)	0.158 (13)	0.012 (10)	0.012 (9)	−0.017 (12)
F8'	0.212 (14)	0.180 (14)	0.135 (12)	0.058 (12)	−0.009 (12)	0.029 (11)
F9'	0.143 (15)	0.191 (19)	0.313 (19)	−0.046 (14)	−0.074 (15)	0.037 (16)
F10'	0.239 (15)	0.179 (13)	0.126 (12)	0.036 (12)	−0.031 (12)	0.027 (11)
F11'	0.257 (15)	0.165 (13)	0.152 (13)	0.070 (12)	0.023 (13)	−0.026 (11)
F12'	0.055 (7)	0.153 (11)	0.170 (13)	0.008 (8)	0.016 (8)	−0.014 (10)
C1	0.048 (3)	0.065 (3)	0.059 (3)	0.003 (3)	−0.005 (2)	0.011 (3)
C2	0.066 (4)	0.069 (4)	0.057 (3)	0.000 (3)	−0.003 (3)	0.019 (3)
C3	0.059 (3)	0.058 (3)	0.063 (3)	0.000 (3)	0.007 (3)	0.000 (3)
C4	0.078 (4)	0.083 (4)	0.078 (4)	−0.011 (4)	0.011 (4)	0.020 (4)
C5	0.043 (3)	0.053 (3)	0.056 (3)	−0.004 (2)	0.003 (2)	0.001 (2)
C6	0.038 (2)	0.048 (2)	0.046 (3)	0.002 (2)	−0.002 (2)	−0.006 (2)
C7	0.036 (2)	0.050 (3)	0.047 (3)	0.004 (2)	−0.001 (2)	−0.008 (2)
C8	0.041 (3)	0.062 (3)	0.051 (3)	0.008 (2)	−0.006 (2)	−0.007 (2)
C9	0.047 (3)	0.074 (4)	0.052 (3)	0.017 (3)	−0.010 (2)	−0.019 (3)
C10	0.053 (4)	0.116 (6)	0.079 (5)	0.020 (4)	−0.024 (3)	−0.009 (4)
C11	0.064 (4)	0.081 (4)	0.043 (3)	0.013 (3)	−0.013 (3)	0.001 (3)
C12	0.056 (3)	0.079 (4)	0.043 (3)	0.005 (3)	−0.003 (2)	0.008 (3)
C13	0.064 (4)	0.081 (4)	0.049 (3)	0.013 (3)	0.000 (3)	0.004 (3)
C14	0.073 (4)	0.092 (5)	0.048 (3)	0.011 (4)	−0.001 (3)	0.015 (3)
C15	0.066 (4)	0.090 (4)	0.044 (3)	0.003 (3)	0.002 (3)	0.006 (3)
C16	0.122 (7)	0.152 (8)	0.042 (3)	0.029 (6)	0.010 (4)	0.012 (4)
C17	0.063 (3)	0.074 (4)	0.042 (3)	0.006 (3)	0.006 (3)	−0.002 (3)
C18	0.041 (3)	0.063 (3)	0.043 (3)	−0.006 (2)	0.004 (2)	0.004 (2)
C19	0.046 (3)	0.058 (3)	0.043 (3)	−0.004 (2)	0.006 (2)	0.001 (2)
C20	0.056 (3)	0.067 (3)	0.050 (3)	0.004 (3)	0.010 (2)	0.007 (3)
C21	0.051 (3)	0.070 (4)	0.067 (4)	0.003 (3)	0.005 (3)	0.011 (3)
C22	0.078 (5)	0.089 (5)	0.099 (6)	0.027 (4)	0.013 (4)	0.024 (4)
C23	0.060 (3)	0.075 (4)	0.055 (3)	−0.002 (3)	−0.002 (3)	0.013 (3)
C24	0.061 (3)	0.069 (4)	0.045 (3)	0.000 (3)	−0.001 (2)	0.004 (2)
C25	0.076 (5)	0.071 (4)	0.100 (5)	0.017 (4)	−0.005 (4)	−0.011 (4)
C26	0.043 (3)	0.066 (3)	0.057 (3)	0.005 (2)	0.000 (2)	0.004 (3)
C27	0.042 (3)	0.092 (4)	0.066 (4)	0.013 (3)	−0.007 (3)	0.001 (3)
C28	0.040 (3)	0.086 (4)	0.049 (3)	−0.002 (3)	−0.003 (2)	−0.003 (3)
C29	0.062 (4)	0.115 (6)	0.091 (5)	−0.008 (4)	−0.019 (4)	−0.025 (5)
C30	0.088 (5)	0.100 (5)	0.049 (3)	−0.024 (4)	0.011 (3)	−0.024 (3)
C31	0.056 (3)	0.067 (3)	0.042 (3)	−0.009 (3)	0.001 (2)	−0.004 (2)
C32	0.069 (4)	0.075 (4)	0.047 (3)	−0.012 (3)	0.014 (3)	0.003 (3)
C33	0.057 (3)	0.061 (3)	0.050 (3)	−0.005 (3)	0.010 (3)	0.001 (2)
C34	0.089 (5)	0.072 (4)	0.081 (5)	−0.025 (4)	0.020 (4)	−0.011 (4)
N1	0.040 (2)	0.058 (2)	0.045 (2)	0.0018 (19)	−0.0024 (18)	0.0052 (19)
N2	0.043 (2)	0.063 (3)	0.042 (2)	0.0023 (19)	−0.0029 (18)	−0.0023 (19)
N3	0.047 (2)	0.066 (3)	0.039 (2)	0.002 (2)	−0.0028 (18)	0.0014 (19)
N4	0.048 (2)	0.059 (2)	0.041 (2)	−0.005 (2)	0.0020 (18)	0.0022 (19)
N5	0.040 (2)	0.056 (2)	0.052 (2)	−0.0030 (18)	−0.0013 (18)	−0.0017 (19)
N6	0.050 (2)	0.061 (3)	0.039 (2)	−0.011 (2)	0.0021 (18)	−0.0049 (19)
N7	0.037 (2)	0.070 (3)	0.048 (2)	0.002 (2)	−0.0041 (18)	−0.011 (2)
N8	0.054 (3)	0.063 (3)	0.039 (2)	−0.010 (2)	0.0058 (19)	−0.0046 (19)
N9	0.128 (8)	0.137 (8)	0.157 (10)	−0.014 (7)	−0.001 (7)	−0.032 (7)
C35	0.111 (8)	0.097 (6)	0.133 (9)	−0.021 (6)	−0.015 (7)	−0.022 (7)
C36	0.195 (15)	0.187 (14)	0.170 (13)	−0.026 (13)	0.015 (12)	−0.020 (11)
N10	0.087 (9)	0.119 (11)	0.089 (10)	−0.004 (8)	−0.012 (8)	0.005 (9)
C37	0.062 (8)	0.103 (11)	0.076 (9)	−0.026 (7)	−0.025 (7)	0.018 (8)
C38	0.118 (16)	0.155 (19)	0.117 (16)	−0.042 (15)	−0.016 (13)	0.003 (15)
N11	0.17 (2)	0.147 (18)	0.138 (17)	0.003 (17)	0.001 (17)	−0.017 (14)
C39	0.14 (2)	0.128 (19)	0.096 (14)	0.001 (16)	−0.009 (15)	−0.023 (13)
C40	0.122 (16)	0.138 (17)	0.117 (16)	−0.012 (15)	−0.022 (13)	−0.037 (14)

Geometric parameters (Å, º) top

Pd1—Pd2	3.1492 (6)	C17—H17	0.9300
Pd1—N1	2.022 (4)	C18—N3	1.367 (7)
Pd1—N2	2.019 (4)	C18—C19	1.474 (7)
Pd1—N5	2.002 (4)	C19—N4	1.349 (6)
Pd1—N6	2.008 (4)	C19—C20	1.380 (8)
Pd2—N3	1.999 (4)	C20—C21	1.392 (8)
Pd2—N4	2.035 (5)	C20—H20	0.9300
Pd2—N7	2.022 (5)	C21—C23	1.361 (9)
Pd2—N8	1.996 (4)	C21—C22	1.501 (9)
P1—F1	1.579 (7)	C22—H22A	0.9600
P1—F2	1.566 (7)	C22—H22B	0.9600
P1—F3	1.570 (7)	C22—H22C	0.9600
P1—F4	1.592 (8)	C23—C24	1.395 (9)
P1—F5	1.579 (7)	C23—H23	0.9300
P1—F6	1.563 (7)	C24—N4	1.345 (7)
P2—F7	1.555 (7)	C24—H24	0.9300
P2—F8	1.594 (7)	C25—C26	1.507 (9)
P2—F9	1.569 (8)	C25—H25A	0.9600
P2—F10	1.551 (7)	C25—H25B	0.9600
P2—F11	1.642 (7)	C25—H25C	0.9600
P2—F12	1.526 (7)	C26—N5	1.354 (7)
C1—N1	1.332 (7)	C26—C27	1.379 (8)
C1—C2	1.375 (8)	C27—C28	1.399 (9)
C1—H1	0.9300	C27—H27	0.9300
C2—C3	1.394 (9)	C28—N7	1.351 (7)
C2—H2	0.9300	C28—C29	1.482 (9)
C3—C5	1.370 (8)	C29—H29A	0.9600
C3—C4	1.518 (8)	C29—H29B	0.9600
C4—H4A	0.9600	C29—H29C	0.9600
C4—H4B	0.9600	C30—C31	1.506 (8)
C4—H4C	0.9600	C30—H30A	0.9600
C5—C6	1.379 (7)	C30—H30B	0.9600
C5—H5	0.9300	C30—H30C	0.9600
C6—N1	1.365 (6)	C31—N6	1.329 (7)
C6—C7	1.464 (7)	C31—C32	1.395 (8)
C7—N2	1.358 (7)	C32—C33	1.365 (8)
C7—C8	1.392 (7)	C32—H32	0.9300
C8—C9	1.393 (8)	C33—N8	1.338 (7)
C8—H8	0.9300	C33—C34	1.499 (8)
C9—C11	1.388 (9)	C34—H34A	0.9600
C9—C10	1.516 (8)	C34—H34B	0.9600
C10—H10A	0.9600	C34—H34C	0.9600
C10—H10B	0.9600	N5—N7	1.373 (6)
C10—H10C	0.9600	N6—N8	1.382 (6)
C11—C12	1.370 (8)	N9—C35	1.125 (14)
C11—H11	0.9300	C35—C36	1.459 (17)
C12—N2	1.338 (7)	C36—H36A	0.9600
C12—H12	0.9300	C36—H36B	0.9600
C13—N3	1.329 (7)	C36—H36C	0.9600
C13—C14	1.358 (8)	N10—C37	1.09 (2)
C13—H13	0.9300	C37—C38	1.45 (3)
C14—C15	1.386 (10)	C38—H38A	0.9600
C14—H14	0.9300	C38—H38B	0.9600
C15—C17	1.403 (8)	C38—H38C	0.9600
C15—C16	1.502 (9)	N11—C39	1.11 (3)
C16—H16A	0.9600	C39—C40	1.46 (3)
C16—H16B	0.9600	C40—H40A	0.9600
C16—H16C	0.9600	C40—H40B	0.9600
C17—C18	1.365 (7)	C40—H40C	0.9600

N1—Pd1—N2	80.7 (2)	C17—C18—C19	122.8 (5)
N1—Pd1—N5	97.8 (2)	N3—C18—C19	116.0 (4)
N1—Pd1—N6	175.2 (2)	N4—C19—C20	121.0 (5)
N1—Pd1—Pd2	114.5 (1)	N4—C19—C18	113.8 (5)
N2—Pd1—N5	177.2 (2)	C20—C19—C18	125.2 (5)
N2—Pd1—N6	96.2 (2)	C19—C20—C21	122.0 (5)
N2—Pd1—Pd2	114.2 (1)	C19—C20—H20	119.0
N3—Pd2—N4	80.9 (2)	C21—C20—H20	119.0
N3—Pd2—N7	96.5 (2)	C23—C21—C20	116.2 (6)
N3—Pd2—N8	177.5 (2)	C23—C21—C22	121.9 (6)
N3—Pd2—Pd1	114.6 (1)	C20—C21—C22	121.9 (6)
N4—Pd2—N7	175.6 (2)	C21—C22—H22A	109.5
N4—Pd2—N8	97.4 (2)	C21—C22—H22B	109.5
N4—Pd2—Pd1	114.4 (1)	H22A—C22—H22B	109.5
N5—Pd1—N6	85.1 (2)	C21—C22—H22C	109.5
N5—Pd1—Pd2	64.2 (1)	H22A—C22—H22C	109.5
N6—Pd1—Pd2	63.3 (1)	H22B—C22—H22C	109.5
N7—Pd2—N8	85.1 (2)	C21—C23—C24	120.5 (6)
N7—Pd2—Pd1	63.4 (1)	C21—C23—H23	119.7
N8—Pd2—Pd1	64.3 (1)	C24—C23—H23	119.7
F1—P1—F2	92.2 (6)	N4—C24—C23	122.6 (5)
F1—P1—F3	177.9 (8)	N4—C24—H24	118.7
F1—P1—F4	89.1 (6)	C23—C24—H24	118.7
F1—P1—F5	90.5 (6)	C26—C25—H25A	109.5
F1—P1—F6	89.2 (6)	C26—C25—H25B	109.5
F2—P1—F3	89.9 (7)	H25A—C25—H25B	109.5
F2—P1—F4	178.1 (8)	C26—C25—H25C	109.5
F2—P1—F5	89.4 (6)	H25A—C25—H25C	109.5
F2—P1—F6	90.3 (7)	H25B—C25—H25C	109.5
F3—P1—F4	88.8 (7)	N5—C26—C27	107.4 (5)
F3—P1—F5	89.6 (6)	N5—C26—C25	121.4 (5)
F3—P1—F6	90.6 (6)	C27—C26—C25	131.2 (6)
F4—P1—F5	89.2 (6)	C26—C27—C28	107.7 (5)
F4—P1—F6	91.1 (7)	C26—C27—H27	126.1
F5—P1—F6	179.7 (8)	C28—C27—H27	126.1
F7—P2—F8	87.5 (6)	N7—C28—C27	107.3 (5)
F7—P2—F9	173.8 (8)	N7—C28—C29	121.5 (6)
F7—P2—F10	92.4 (6)	C27—C28—C29	131.2 (6)
F7—P2—F11	86.4 (6)	C28—C29—H29A	109.5
F7—P2—F12	92.7 (6)	C28—C29—H29B	109.5
F8—P2—F9	87.1 (7)	H29A—C29—H29B	109.5
F8—P2—F10	169.6 (6)	C28—C29—H29C	109.5
F8—P2—F11	84.4 (5)	H29A—C29—H29C	109.5
F8—P2—F12	94.1 (6)	H29B—C29—H29C	109.5
F9—P2—F10	92.4 (7)	C31—C30—H30A	109.5
F9—P2—F11	90.1 (6)	C31—C30—H30B	109.5
F9—P2—F12	90.6 (7)	H30A—C30—H30B	109.5
F10—P2—F11	85.2 (5)	C31—C30—H30C	109.5
F10—P2—F12	96.3 (6)	H30A—C30—H30C	109.5
F11—P2—F12	178.3 (7)	H30B—C30—H30C	109.5
N1—C1—C2	121.8 (5)	N6—C31—C32	107.9 (5)
N1—C1—H1	119.1	N6—C31—C30	120.4 (5)
C2—C1—H1	119.1	C32—C31—C30	131.6 (5)
C1—C2—C3	120.5 (5)	C33—C32—C31	107.5 (5)
C1—C2—H2	119.7	C33—C32—H32	126.2
C3—C2—H2	119.7	C31—C32—H32	126.2
C5—C3—C2	117.0 (5)	N8—C33—C32	107.6 (5)
C5—C3—C4	121.1 (6)	N8—C33—C34	121.0 (5)
C2—C3—C4	121.9 (6)	C32—C33—C34	131.4 (6)
C3—C4—H4A	109.5	C33—C34—H34A	109.5
C3—C4—H4B	109.5	C33—C34—H34B	109.5
H4A—C4—H4B	109.5	H34A—C34—H34B	109.5
C3—C4—H4C	109.5	C33—C34—H34C	109.5
H4A—C4—H4C	109.5	H34A—C34—H34C	109.5
H4B—C4—H4C	109.5	H34B—C34—H34C	109.5
C3—C5—C6	120.9 (5)	C1—N1—C6	118.7 (5)
C3—C5—H5	119.5	C1—N1—Pd1	126.4 (4)
C6—C5—H5	119.5	C6—N1—Pd1	114.5 (3)
N1—C6—C5	121.0 (5)	C12—N2—C7	119.3 (5)
N1—C6—C7	114.7 (4)	C12—N2—Pd1	126.2 (4)
C5—C6—C7	124.3 (5)	C7—N2—Pd1	114.5 (3)
N2—C7—C8	120.9 (5)	C13—N3—C18	119.0 (5)
N2—C7—C6	115.4 (4)	C13—N3—Pd2	126.7 (4)
C8—C7—C6	123.6 (5)	C18—N3—Pd2	114.2 (3)
C7—C8—C9	119.7 (5)	C24—N4—C19	117.7 (5)
C7—C8—H8	120.1	C24—N4—Pd2	127.3 (4)
C9—C8—H8	120.1	C19—N4—Pd2	115.0 (3)
C11—C9—C8	117.6 (5)	C26—N5—N7	109.0 (4)
C11—C9—C10	122.0 (6)	C26—N5—Pd1	134.2 (4)
C8—C9—C10	120.3 (6)	N7—N5—Pd1	116.0 (3)
C9—C10—H10A	109.5	C31—N6—N8	107.8 (4)
C9—C10—H10B	109.5	C31—N6—Pd1	134.5 (4)
H10A—C10—H10B	109.5	N8—N6—Pd1	116.9 (3)
C9—C10—H10C	109.5	C28—N7—N5	108.5 (5)
H10A—C10—H10C	109.5	C28—N7—Pd2	134.1 (4)
H10B—C10—H10C	109.5	N5—N7—Pd2	116.3 (3)
C12—C11—C9	120.4 (5)	C33—N8—N6	109.1 (4)
C12—C11—H11	119.8	C33—N8—Pd2	134.6 (4)
C9—C11—H11	119.8	N6—N8—Pd2	115.5 (3)
N2—C12—C11	122.0 (6)	N9—C35—C36	173.9 (16)
N2—C12—H12	119.0	C35—C36—H36A	109.5
C11—C12—H12	119.0	C35—C36—H36B	109.5
N3—C13—C14	122.3 (6)	H36A—C36—H36B	109.5
N3—C13—H13	118.9	C35—C36—H36C	109.5
C14—C13—H13	118.9	H36A—C36—H36C	109.5
C13—C14—C15	120.4 (6)	H36B—C36—H36C	109.5
C13—C14—H14	119.8	N10—C37—C38	174 (2)
C15—C14—H14	119.8	C37—C38—H38A	109.5
C14—C15—C17	117.3 (5)	C37—C38—H38B	109.5
C14—C15—C16	122.6 (6)	H38A—C38—H38B	109.5
C17—C15—C16	120.1 (6)	C37—C38—H38C	109.5
C15—C16—H16A	109.5	H38A—C38—H38C	109.5
C15—C16—H16B	109.5	H38B—C38—H38C	109.5
H16A—C16—H16B	109.5	N11—C39—C40	160 (3)
C15—C16—H16C	109.5	C39—C40—H40A	109.5
H16A—C16—H16C	109.5	C39—C40—H40B	109.5
H16B—C16—H16C	109.5	H40A—C40—H40B	109.5
C18—C17—C15	119.8 (6)	C39—C40—H40C	109.5
C18—C17—H17	120.1	H40A—C40—H40C	109.5
C15—C17—H17	120.1	H40B—C40—H40C	109.5
C17—C18—N3	121.1 (5)

N5—Pd1—Pd2—N8	97.5 (2)	N6—Pd1—N2—C12	3.1 (5)
N6—Pd1—Pd2—N8	−0.4 (2)	N1—Pd1—N2—C12	179.3 (5)
N2—Pd1—Pd2—N8	−85.0 (2)	Pd2—Pd1—N2—C12	66.5 (5)
N1—Pd1—Pd2—N8	−175.6 (2)	N6—Pd1—N2—C7	−175.6 (4)
N5—Pd1—Pd2—N3	−85.0 (2)	N1—Pd1—N2—C7	0.6 (4)
N6—Pd1—Pd2—N3	177.2 (2)	Pd2—Pd1—N2—C7	−112.1 (3)
N2—Pd1—Pd2—N3	92.48 (19)	C14—C13—N3—C18	−0.2 (9)
N1—Pd1—Pd2—N3	1.91 (19)	C14—C13—N3—Pd2	−178.4 (5)
N5—Pd1—Pd2—N7	−0.2 (2)	C17—C18—N3—C13	2.1 (8)
N6—Pd1—Pd2—N7	−98.0 (2)	C19—C18—N3—C13	−175.1 (5)
N2—Pd1—Pd2—N7	177.3 (2)	C17—C18—N3—Pd2	−179.4 (4)
N1—Pd1—Pd2—N7	86.70 (19)	C19—C18—N3—Pd2	3.4 (6)
N5—Pd1—Pd2—N4	−175.95 (19)	N7—Pd2—N3—C13	−0.1 (5)
N6—Pd1—Pd2—N4	86.17 (19)	N4—Pd2—N3—C13	176.3 (5)
N2—Pd1—Pd2—N4	1.50 (19)	Pd1—Pd2—N3—C13	63.5 (5)
N1—Pd1—Pd2—N4	−89.08 (18)	N7—Pd2—N3—C18	−178.5 (4)
N1—C1—C2—C3	−1.0 (10)	N4—Pd2—N3—C18	−2.0 (4)
C1—C2—C3—C5	2.0 (9)	Pd1—Pd2—N3—C18	−114.8 (3)
C1—C2—C3—C4	−177.6 (6)	C23—C24—N4—C19	−0.4 (8)
C2—C3—C5—C6	−2.1 (9)	C23—C24—N4—Pd2	176.8 (4)
C4—C3—C5—C6	177.5 (6)	C20—C19—N4—C24	−0.4 (8)
C3—C5—C6—N1	1.2 (8)	C18—C19—N4—C24	178.9 (5)
C3—C5—C6—C7	−176.5 (5)	C20—C19—N4—Pd2	−177.9 (4)
N1—C6—C7—N2	−4.0 (6)	C18—C19—N4—Pd2	1.4 (6)
C5—C6—C7—N2	173.9 (5)	N8—Pd2—N4—C24	1.1 (5)
N1—C6—C7—C8	177.2 (5)	N3—Pd2—N4—C24	−177.0 (5)
C5—C6—C7—C8	−4.9 (8)	Pd1—Pd2—N4—C24	−64.0 (5)
N2—C7—C8—C9	−0.6 (8)	N8—Pd2—N4—C19	178.3 (4)
C6—C7—C8—C9	178.2 (5)	N3—Pd2—N4—C19	0.2 (4)
C7—C8—C9—C11	−1.0 (8)	Pd1—Pd2—N4—C19	113.2 (4)
C7—C8—C9—C10	−179.6 (5)	C27—C26—N5—N7	0.0 (6)
C8—C9—C11—C12	1.7 (9)	C25—C26—N5—N7	−179.6 (6)
C10—C9—C11—C12	−179.8 (6)	C27—C26—N5—Pd1	169.3 (4)
C9—C11—C12—N2	−0.7 (9)	C25—C26—N5—Pd1	−10.4 (9)
N3—C13—C14—C15	−2.4 (11)	N6—Pd1—N5—C26	−105.8 (5)
C13—C14—C15—C17	2.8 (10)	N1—Pd1—N5—C26	78.1 (5)
C13—C14—C15—C16	−177.2 (8)	Pd2—Pd1—N5—C26	−168.5 (6)
C14—C15—C17—C18	−0.9 (10)	N6—Pd1—N5—N7	62.9 (4)
C16—C15—C17—C18	179.2 (7)	N1—Pd1—N5—N7	−113.2 (4)
C15—C17—C18—N3	−1.6 (9)	Pd2—Pd1—N5—N7	0.2 (3)
C15—C17—C18—C19	175.5 (6)	C32—C31—N6—N8	−0.6 (7)
C17—C18—C19—N4	179.6 (5)	C30—C31—N6—N8	177.8 (6)
N3—C18—C19—N4	−3.2 (7)	C32—C31—N6—Pd1	−169.5 (4)
C17—C18—C19—C20	−1.1 (9)	C30—C31—N6—Pd1	8.9 (9)
N3—C18—C19—C20	176.1 (5)	N5—Pd1—N6—C31	105.1 (6)
N4—C19—C20—C21	0.7 (9)	N2—Pd1—N6—C31	−77.4 (6)
C18—C19—C20—C21	−178.6 (5)	Pd2—Pd1—N6—C31	168.7 (6)
C19—C20—C21—C23	−0.1 (9)	N5—Pd1—N6—N8	−63.0 (4)
C19—C20—C21—C22	179.7 (6)	N2—Pd1—N6—N8	114.5 (4)
C20—C21—C23—C24	−0.6 (9)	Pd2—Pd1—N6—N8	0.5 (3)
C22—C21—C23—C24	179.5 (6)	C27—C28—N7—N5	−1.8 (6)
C21—C23—C24—N4	0.9 (10)	C29—C28—N7—N5	178.7 (6)
N5—C26—C27—C28	−1.1 (7)	C27—C28—N7—Pd2	−169.2 (4)
C25—C26—C27—C28	178.5 (7)	C29—C28—N7—Pd2	11.3 (9)
C26—C27—C28—N7	1.8 (7)	C26—N5—N7—C28	1.1 (6)
C26—C27—C28—C29	−178.8 (7)	Pd1—N5—N7—C28	−170.3 (4)
N6—C31—C32—C33	1.3 (7)	C26—N5—N7—Pd2	171.1 (4)
C30—C31—C32—C33	−176.8 (7)	Pd1—N5—N7—Pd2	−0.4 (5)
C31—C32—C33—N8	−1.5 (7)	N8—Pd2—N7—C28	103.2 (5)
C31—C32—C33—C34	177.5 (7)	N3—Pd2—N7—C28	−78.8 (5)
C2—C1—N1—C6	0.0 (9)	Pd1—Pd2—N7—C28	166.9 (6)
C2—C1—N1—Pd1	172.6 (5)	N8—Pd2—N7—N5	−63.5 (4)
C5—C6—N1—C1	−0.1 (8)	N3—Pd2—N7—N5	114.5 (4)
C7—C6—N1—C1	177.8 (5)	Pd1—Pd2—N7—N5	0.2 (3)
C5—C6—N1—Pd1	−173.5 (4)	C32—C33—N8—N6	1.2 (7)
C7—C6—N1—Pd1	4.4 (5)	C34—C33—N8—N6	−177.9 (6)
N5—Pd1—N1—C1	1.9 (5)	C32—C33—N8—Pd2	170.4 (5)
N2—Pd1—N1—C1	−175.6 (5)	C34—C33—N8—Pd2	−8.7 (10)
Pd2—Pd1—N1—C1	−63.2 (5)	C31—N6—N8—C33	−0.4 (6)
N5—Pd1—N1—C6	174.7 (4)	Pd1—N6—N8—C33	170.8 (4)
N2—Pd1—N1—C6	−2.8 (4)	C31—N6—N8—Pd2	−171.9 (4)
Pd2—Pd1—N1—C6	109.6 (3)	Pd1—N6—N8—Pd2	−0.8 (5)
C11—C12—N2—C7	−1.0 (8)	N7—Pd2—N8—C33	−105.4 (6)
C11—C12—N2—Pd1	−179.6 (4)	N4—Pd2—N8—C33	78.2 (6)
C8—C7—N2—C12	1.6 (7)	Pd1—Pd2—N8—C33	−168.2 (6)
C6—C7—N2—C12	−177.2 (5)	N7—Pd2—N8—N6	63.3 (4)
C8—C7—N2—Pd1	−179.6 (4)	N4—Pd2—N8—N6	−113.1 (4)
C6—C7—N2—Pd1	1.6 (5)	Pd1—Pd2—N8—N6	0.5 (3)

Hydrogen-bond geometry (Å, º) top

D—H···A	D—H	H···A	D···A	D—H···A
C8—H8···F8	0.93	2.46	3.20 (1)	137
C27—H27···F7ⁱ	0.93	2.41	3.24 (1)	147

Symmetry code: (i) x+1, y, z.

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