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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.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536806048926/ng2152sup1.cif
Contains datablocks global, I

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S1600536806048926/ng2152Isup2.hkl
Contains datablock I

CCDC reference: 630189

Key indicators

  • Single-crystal X-ray study
  • T = 293 K
  • Mean [sigma](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)2·2C2H3NF(000) = 4576
Mr = 1143.57Dx = 1.483 Mg m3
Orthorhombic, PbcaMo Kα radiation, λ = 0.71073 Å
Hall symbol: -P 2ac 2abCell parameters from 7323 reflections
a = 15.7488 (7) Åθ = 2.1–27.5°
b = 25.5058 (9) ŵ = 0.85 mm1
c = 25.5058 (9) ÅT = 293 K
V = 10245.3 (7) Å3Prism, yellow
Z = 80.38 × 0.24 × 0.22 mm
Data collection top
Bruker SMART APEX CCD area-detector
diffractometer
9713 reflections with I > 2σ(I)
Graphite monochromatorRint = 0.044
φ and ω scansθmax = 27.0°, θmin = 2.1°
Absorption correction: multi-scan
(SADABS; Bruker, 2001)
h = 1919
Tmin = 0.78, Tmax = 0.83k = 3232
72334 measured reflectionsl = 2532
11087 independent reflections
Refinement top
Refinement on F2Primary atom site location: structure-invariant direct methods
Least-squares matrix: fullSecondary atom site location: difference Fourier map
R[F2 > 2σ(F2)] = 0.063Hydrogen site location: inferred from neighbouring sites
wR(F2) = 0.169H-atom parameters constrained
S = 1.03 w = 1/[σ2(Fo2) + (0.0771P)2 + 27.5536P]
where P = (Fo2 + 2Fc2)/3
11087 reflections(Δ/σ)max = 0.001
724 parametersΔρmax = 0.76 e Å3
174 restraintsΔρmin = 0.47 e Å3
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
xyzUiso*/UeqOcc. (<1)
Pd10.69116 (2)0.605299 (16)0.509633 (15)0.04439 (13)
Pd20.76042 (3)0.707258 (16)0.564592 (14)0.04702 (13)
P10.42062 (13)0.66349 (8)0.25822 (7)0.0796 (5)
F10.3970 (9)0.6114 (3)0.2883 (5)0.116 (4)0.642 (8)
F20.3312 (6)0.6663 (7)0.2315 (6)0.134 (5)0.642 (8)
F30.4474 (12)0.7152 (5)0.2292 (6)0.172 (6)0.642 (8)
F40.5113 (6)0.6627 (7)0.2858 (6)0.150 (5)0.642 (8)
F50.3854 (9)0.6974 (5)0.3053 (4)0.140 (5)0.642 (8)
F60.4550 (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)
P20.23097 (13)0.58588 (11)0.60629 (10)0.0976 (7)
F70.1377 (4)0.5736 (5)0.5906 (5)0.149 (5)0.642 (8)
F80.2531 (7)0.5860 (5)0.5453 (3)0.148 (4)0.642 (8)
F90.3260 (6)0.6014 (6)0.6162 (7)0.202 (6)0.642 (8)
F100.2062 (9)0.5965 (4)0.6642 (3)0.160 (4)0.642 (8)
F110.2070 (8)0.6478 (3)0.5966 (4)0.152 (4)0.642 (8)
F120.2526 (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)
C10.6537 (4)0.5322 (2)0.5993 (2)0.0574 (13)
H10.71150.53320.60650.069*
C20.6007 (4)0.5050 (2)0.6325 (2)0.0640 (15)
H20.62330.48740.66120.077*
C30.5135 (4)0.5034 (2)0.6233 (2)0.0599 (14)
C40.4529 (5)0.4756 (3)0.6602 (3)0.0795 (19)
H4A0.41570.45330.64040.119*
H4B0.41980.50100.67900.119*
H4C0.48470.45470.68470.119*
C50.4844 (3)0.5286 (2)0.5794 (2)0.0504 (12)
H50.42680.52750.57130.060*
C60.5392 (3)0.55558 (19)0.54703 (19)0.0442 (10)
C70.5127 (3)0.5858 (2)0.50108 (19)0.0444 (10)
C80.4294 (3)0.5875 (2)0.4828 (2)0.0511 (12)
H80.38740.56790.49930.061*
C90.4094 (4)0.6185 (2)0.4396 (2)0.0578 (14)
C100.3189 (4)0.6210 (3)0.4195 (3)0.083 (2)
H10A0.31170.65210.39870.124*
H10B0.28040.62190.44860.124*
H10C0.30740.59070.39830.124*
C110.4744 (4)0.6475 (3)0.4170 (2)0.0625 (15)
H110.46280.66930.38870.075*
C120.5555 (4)0.6441 (3)0.4361 (2)0.0597 (14)
H120.59820.66360.42020.072*
C130.7610 (4)0.6803 (3)0.6787 (2)0.0647 (15)
H130.79700.65280.66980.078*
C140.7379 (4)0.6864 (3)0.7296 (2)0.0709 (17)
H140.75630.66250.75470.085*
C150.6869 (4)0.7281 (3)0.7445 (2)0.0666 (16)
C160.6626 (6)0.7381 (4)0.8006 (3)0.105 (3)
H16A0.61670.76280.80180.158*
H16B0.71050.75200.81920.158*
H16C0.64510.70580.81660.158*
C170.6578 (4)0.7617 (3)0.7048 (2)0.0598 (14)
H170.62280.78980.71300.072*
C180.6811 (3)0.7528 (2)0.6540 (2)0.0488 (11)
C190.6481 (3)0.7839 (2)0.6098 (2)0.0493 (11)
C200.5902 (4)0.8243 (2)0.6140 (2)0.0575 (13)
H200.57050.83380.64700.069*
C210.5606 (4)0.8514 (3)0.5703 (2)0.0626 (15)
C220.4973 (5)0.8952 (3)0.5749 (3)0.089 (2)
H22A0.52560.92630.58670.133*
H22B0.45410.88560.59970.133*
H22C0.47180.90150.54130.133*
C230.5920 (4)0.8358 (3)0.5231 (2)0.0636 (15)
H230.57390.85230.49250.076*
C240.6512 (4)0.7952 (2)0.5201 (2)0.0582 (14)
H240.67230.78570.48740.070*
C250.8509 (5)0.5080 (3)0.5210 (3)0.082 (2)
H25A0.83560.48340.54790.124*
H25B0.90200.49660.50400.124*
H25C0.80590.51030.49570.124*
C260.8654 (3)0.5612 (2)0.5453 (2)0.0552 (13)
C270.9355 (4)0.5823 (3)0.5699 (2)0.0666 (16)
H270.98680.56530.57600.080*
C280.9155 (3)0.6339 (3)0.5840 (2)0.0587 (14)
C290.9666 (5)0.6750 (3)0.6102 (3)0.089 (2)
H29A0.94100.68380.64320.134*
H29B0.96890.70560.58840.134*
H29C1.02320.66210.61610.134*
C300.7581 (5)0.6121 (3)0.3786 (2)0.079 (2)
H30A0.75330.58050.39880.119*
H30B0.80250.60820.35320.119*
H30C0.70530.61880.36110.119*
C310.7787 (4)0.6572 (2)0.4145 (2)0.0550 (13)
C320.8278 (4)0.7021 (2)0.4071 (2)0.0637 (15)
H320.85470.71200.37610.076*
C330.8292 (4)0.7289 (2)0.4534 (2)0.0564 (13)
C340.8739 (5)0.7783 (3)0.4692 (3)0.081 (2)
H34A0.84820.80760.45180.121*
H34B0.93270.77600.45950.121*
H34C0.86950.78280.50650.121*
N10.6243 (3)0.55719 (17)0.55722 (16)0.0477 (9)
N20.5750 (3)0.61367 (18)0.47713 (16)0.0491 (10)
N30.7341 (3)0.71233 (18)0.64111 (16)0.0506 (10)
N40.6791 (3)0.76927 (18)0.56272 (16)0.0493 (10)
N50.8039 (3)0.59830 (17)0.54523 (18)0.0491 (10)
N60.7502 (3)0.65772 (18)0.46354 (16)0.0501 (10)
N70.8342 (3)0.64258 (19)0.56943 (17)0.0517 (10)
N80.7813 (3)0.70231 (18)0.48757 (16)0.0523 (10)
N90.5472 (7)0.6658 (4)0.6075 (5)0.141 (4)
C350.5081 (8)0.6643 (4)0.6444 (5)0.114 (3)
C360.4509 (10)0.6659 (6)0.6894 (6)0.184 (6)
H36A0.42290.63270.69300.276*
H36B0.40920.69290.68410.276*
H36C0.48280.67330.72060.276*
N100.1750 (9)0.5449 (6)0.3492 (6)0.098 (4)0.50
C370.1864 (9)0.5530 (7)0.3079 (7)0.080 (4)0.50
C380.2009 (14)0.5700 (10)0.2543 (9)0.130 (7)0.50
H38A0.22050.54100.23380.195*0.50
H38B0.24290.59730.25400.195*0.50
H38C0.14880.58310.23980.195*0.50
N110.4043 (17)0.5748 (10)0.7831 (9)0.151 (8)0.50
C390.4664 (19)0.5547 (11)0.7890 (9)0.120 (7)0.50
C400.5273 (15)0.5147 (9)0.8050 (8)0.126 (7)0.50
H40A0.54940.52310.83900.188*0.50
H40B0.57300.51330.78010.188*0.50
H40C0.49960.48120.80630.188*0.50
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Pd10.0366 (2)0.0566 (2)0.0400 (2)0.00132 (16)0.00208 (14)0.00107 (16)
Pd20.0434 (2)0.0594 (2)0.0383 (2)0.00114 (17)0.00063 (15)0.00286 (16)
P10.0805 (12)0.1043 (14)0.0540 (9)0.0089 (11)0.0039 (9)0.0150 (9)
F10.131 (7)0.099 (6)0.117 (9)0.011 (6)0.027 (6)0.027 (6)
F20.102 (7)0.201 (13)0.099 (7)0.003 (7)0.037 (6)0.010 (8)
F30.202 (12)0.144 (10)0.171 (13)0.028 (10)0.015 (10)0.080 (10)
F40.093 (7)0.157 (12)0.200 (11)0.027 (6)0.034 (7)0.029 (9)
F50.187 (14)0.142 (9)0.091 (6)0.038 (9)0.026 (7)0.017 (6)
F60.232 (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)
P20.0608 (12)0.134 (2)0.0981 (16)0.0078 (12)0.0108 (11)0.0144 (15)
F70.046 (4)0.253 (13)0.148 (8)0.020 (6)0.018 (5)0.002 (10)
F80.138 (8)0.170 (10)0.136 (7)0.009 (7)0.067 (6)0.033 (7)
F90.112 (8)0.183 (12)0.310 (15)0.019 (8)0.072 (9)0.056 (11)
F100.265 (12)0.139 (9)0.076 (5)0.029 (8)0.008 (7)0.007 (5)
F110.215 (10)0.126 (7)0.115 (7)0.055 (7)0.035 (7)0.001 (6)
F120.171 (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)
C10.048 (3)0.065 (3)0.059 (3)0.003 (3)0.005 (2)0.011 (3)
C20.066 (4)0.069 (4)0.057 (3)0.000 (3)0.003 (3)0.019 (3)
C30.059 (3)0.058 (3)0.063 (3)0.000 (3)0.007 (3)0.000 (3)
C40.078 (4)0.083 (4)0.078 (4)0.011 (4)0.011 (4)0.020 (4)
C50.043 (3)0.053 (3)0.056 (3)0.004 (2)0.003 (2)0.001 (2)
C60.038 (2)0.048 (2)0.046 (3)0.002 (2)0.002 (2)0.006 (2)
C70.036 (2)0.050 (3)0.047 (3)0.004 (2)0.001 (2)0.008 (2)
C80.041 (3)0.062 (3)0.051 (3)0.008 (2)0.006 (2)0.007 (2)
C90.047 (3)0.074 (4)0.052 (3)0.017 (3)0.010 (2)0.019 (3)
C100.053 (4)0.116 (6)0.079 (5)0.020 (4)0.024 (3)0.009 (4)
C110.064 (4)0.081 (4)0.043 (3)0.013 (3)0.013 (3)0.001 (3)
C120.056 (3)0.079 (4)0.043 (3)0.005 (3)0.003 (2)0.008 (3)
C130.064 (4)0.081 (4)0.049 (3)0.013 (3)0.000 (3)0.004 (3)
C140.073 (4)0.092 (5)0.048 (3)0.011 (4)0.001 (3)0.015 (3)
C150.066 (4)0.090 (4)0.044 (3)0.003 (3)0.002 (3)0.006 (3)
C160.122 (7)0.152 (8)0.042 (3)0.029 (6)0.010 (4)0.012 (4)
C170.063 (3)0.074 (4)0.042 (3)0.006 (3)0.006 (3)0.002 (3)
C180.041 (3)0.063 (3)0.043 (3)0.006 (2)0.004 (2)0.004 (2)
C190.046 (3)0.058 (3)0.043 (3)0.004 (2)0.006 (2)0.001 (2)
C200.056 (3)0.067 (3)0.050 (3)0.004 (3)0.010 (2)0.007 (3)
C210.051 (3)0.070 (4)0.067 (4)0.003 (3)0.005 (3)0.011 (3)
C220.078 (5)0.089 (5)0.099 (6)0.027 (4)0.013 (4)0.024 (4)
C230.060 (3)0.075 (4)0.055 (3)0.002 (3)0.002 (3)0.013 (3)
C240.061 (3)0.069 (4)0.045 (3)0.000 (3)0.001 (2)0.004 (2)
C250.076 (5)0.071 (4)0.100 (5)0.017 (4)0.005 (4)0.011 (4)
C260.043 (3)0.066 (3)0.057 (3)0.005 (2)0.000 (2)0.004 (3)
C270.042 (3)0.092 (4)0.066 (4)0.013 (3)0.007 (3)0.001 (3)
C280.040 (3)0.086 (4)0.049 (3)0.002 (3)0.003 (2)0.003 (3)
C290.062 (4)0.115 (6)0.091 (5)0.008 (4)0.019 (4)0.025 (5)
C300.088 (5)0.100 (5)0.049 (3)0.024 (4)0.011 (3)0.024 (3)
C310.056 (3)0.067 (3)0.042 (3)0.009 (3)0.001 (2)0.004 (2)
C320.069 (4)0.075 (4)0.047 (3)0.012 (3)0.014 (3)0.003 (3)
C330.057 (3)0.061 (3)0.050 (3)0.005 (3)0.010 (3)0.001 (2)
C340.089 (5)0.072 (4)0.081 (5)0.025 (4)0.020 (4)0.011 (4)
N10.040 (2)0.058 (2)0.045 (2)0.0018 (19)0.0024 (18)0.0052 (19)
N20.043 (2)0.063 (3)0.042 (2)0.0023 (19)0.0029 (18)0.0023 (19)
N30.047 (2)0.066 (3)0.039 (2)0.002 (2)0.0028 (18)0.0014 (19)
N40.048 (2)0.059 (2)0.041 (2)0.005 (2)0.0020 (18)0.0022 (19)
N50.040 (2)0.056 (2)0.052 (2)0.0030 (18)0.0013 (18)0.0017 (19)
N60.050 (2)0.061 (3)0.039 (2)0.011 (2)0.0021 (18)0.0049 (19)
N70.037 (2)0.070 (3)0.048 (2)0.002 (2)0.0041 (18)0.011 (2)
N80.054 (3)0.063 (3)0.039 (2)0.010 (2)0.0058 (19)0.0046 (19)
N90.128 (8)0.137 (8)0.157 (10)0.014 (7)0.001 (7)0.032 (7)
C350.111 (8)0.097 (6)0.133 (9)0.021 (6)0.015 (7)0.022 (7)
C360.195 (15)0.187 (14)0.170 (13)0.026 (13)0.015 (12)0.020 (11)
N100.087 (9)0.119 (11)0.089 (10)0.004 (8)0.012 (8)0.005 (9)
C370.062 (8)0.103 (11)0.076 (9)0.026 (7)0.025 (7)0.018 (8)
C380.118 (16)0.155 (19)0.117 (16)0.042 (15)0.016 (13)0.003 (15)
N110.17 (2)0.147 (18)0.138 (17)0.003 (17)0.001 (17)0.017 (14)
C390.14 (2)0.128 (19)0.096 (14)0.001 (16)0.009 (15)0.023 (13)
C400.122 (16)0.138 (17)0.117 (16)0.012 (15)0.022 (13)0.037 (14)
Geometric parameters (Å, º) top
Pd1—Pd23.1492 (6)C17—H170.9300
Pd1—N12.022 (4)C18—N31.367 (7)
Pd1—N22.019 (4)C18—C191.474 (7)
Pd1—N52.002 (4)C19—N41.349 (6)
Pd1—N62.008 (4)C19—C201.380 (8)
Pd2—N31.999 (4)C20—C211.392 (8)
Pd2—N42.035 (5)C20—H200.9300
Pd2—N72.022 (5)C21—C231.361 (9)
Pd2—N81.996 (4)C21—C221.501 (9)
P1—F11.579 (7)C22—H22A0.9600
P1—F21.566 (7)C22—H22B0.9600
P1—F31.570 (7)C22—H22C0.9600
P1—F41.592 (8)C23—C241.395 (9)
P1—F51.579 (7)C23—H230.9300
P1—F61.563 (7)C24—N41.345 (7)
P2—F71.555 (7)C24—H240.9300
P2—F81.594 (7)C25—C261.507 (9)
P2—F91.569 (8)C25—H25A0.9600
P2—F101.551 (7)C25—H25B0.9600
P2—F111.642 (7)C25—H25C0.9600
P2—F121.526 (7)C26—N51.354 (7)
C1—N11.332 (7)C26—C271.379 (8)
C1—C21.375 (8)C27—C281.399 (9)
C1—H10.9300C27—H270.9300
C2—C31.394 (9)C28—N71.351 (7)
C2—H20.9300C28—C291.482 (9)
C3—C51.370 (8)C29—H29A0.9600
C3—C41.518 (8)C29—H29B0.9600
C4—H4A0.9600C29—H29C0.9600
C4—H4B0.9600C30—C311.506 (8)
C4—H4C0.9600C30—H30A0.9600
C5—C61.379 (7)C30—H30B0.9600
C5—H50.9300C30—H30C0.9600
C6—N11.365 (6)C31—N61.329 (7)
C6—C71.464 (7)C31—C321.395 (8)
C7—N21.358 (7)C32—C331.365 (8)
C7—C81.392 (7)C32—H320.9300
C8—C91.393 (8)C33—N81.338 (7)
C8—H80.9300C33—C341.499 (8)
C9—C111.388 (9)C34—H34A0.9600
C9—C101.516 (8)C34—H34B0.9600
C10—H10A0.9600C34—H34C0.9600
C10—H10B0.9600N5—N71.373 (6)
C10—H10C0.9600N6—N81.382 (6)
C11—C121.370 (8)N9—C351.125 (14)
C11—H110.9300C35—C361.459 (17)
C12—N21.338 (7)C36—H36A0.9600
C12—H120.9300C36—H36B0.9600
C13—N31.329 (7)C36—H36C0.9600
C13—C141.358 (8)N10—C371.09 (2)
C13—H130.9300C37—C381.45 (3)
C14—C151.386 (10)C38—H38A0.9600
C14—H140.9300C38—H38B0.9600
C15—C171.403 (8)C38—H38C0.9600
C15—C161.502 (9)N11—C391.11 (3)
C16—H16A0.9600C39—C401.46 (3)
C16—H16B0.9600C40—H40A0.9600
C16—H16C0.9600C40—H40B0.9600
C17—C181.365 (7)C40—H40C0.9600
N1—Pd1—N280.7 (2)C17—C18—C19122.8 (5)
N1—Pd1—N597.8 (2)N3—C18—C19116.0 (4)
N1—Pd1—N6175.2 (2)N4—C19—C20121.0 (5)
N1—Pd1—Pd2114.5 (1)N4—C19—C18113.8 (5)
N2—Pd1—N5177.2 (2)C20—C19—C18125.2 (5)
N2—Pd1—N696.2 (2)C19—C20—C21122.0 (5)
N2—Pd1—Pd2114.2 (1)C19—C20—H20119.0
N3—Pd2—N480.9 (2)C21—C20—H20119.0
N3—Pd2—N796.5 (2)C23—C21—C20116.2 (6)
N3—Pd2—N8177.5 (2)C23—C21—C22121.9 (6)
N3—Pd2—Pd1114.6 (1)C20—C21—C22121.9 (6)
N4—Pd2—N7175.6 (2)C21—C22—H22A109.5
N4—Pd2—N897.4 (2)C21—C22—H22B109.5
N4—Pd2—Pd1114.4 (1)H22A—C22—H22B109.5
N5—Pd1—N685.1 (2)C21—C22—H22C109.5
N5—Pd1—Pd264.2 (1)H22A—C22—H22C109.5
N6—Pd1—Pd263.3 (1)H22B—C22—H22C109.5
N7—Pd2—N885.1 (2)C21—C23—C24120.5 (6)
N7—Pd2—Pd163.4 (1)C21—C23—H23119.7
N8—Pd2—Pd164.3 (1)C24—C23—H23119.7
F1—P1—F292.2 (6)N4—C24—C23122.6 (5)
F1—P1—F3177.9 (8)N4—C24—H24118.7
F1—P1—F489.1 (6)C23—C24—H24118.7
F1—P1—F590.5 (6)C26—C25—H25A109.5
F1—P1—F689.2 (6)C26—C25—H25B109.5
F2—P1—F389.9 (7)H25A—C25—H25B109.5
F2—P1—F4178.1 (8)C26—C25—H25C109.5
F2—P1—F589.4 (6)H25A—C25—H25C109.5
F2—P1—F690.3 (7)H25B—C25—H25C109.5
F3—P1—F488.8 (7)N5—C26—C27107.4 (5)
F3—P1—F589.6 (6)N5—C26—C25121.4 (5)
F3—P1—F690.6 (6)C27—C26—C25131.2 (6)
F4—P1—F589.2 (6)C26—C27—C28107.7 (5)
F4—P1—F691.1 (7)C26—C27—H27126.1
F5—P1—F6179.7 (8)C28—C27—H27126.1
F7—P2—F887.5 (6)N7—C28—C27107.3 (5)
F7—P2—F9173.8 (8)N7—C28—C29121.5 (6)
F7—P2—F1092.4 (6)C27—C28—C29131.2 (6)
F7—P2—F1186.4 (6)C28—C29—H29A109.5
F7—P2—F1292.7 (6)C28—C29—H29B109.5
F8—P2—F987.1 (7)H29A—C29—H29B109.5
F8—P2—F10169.6 (6)C28—C29—H29C109.5
F8—P2—F1184.4 (5)H29A—C29—H29C109.5
F8—P2—F1294.1 (6)H29B—C29—H29C109.5
F9—P2—F1092.4 (7)C31—C30—H30A109.5
F9—P2—F1190.1 (6)C31—C30—H30B109.5
F9—P2—F1290.6 (7)H30A—C30—H30B109.5
F10—P2—F1185.2 (5)C31—C30—H30C109.5
F10—P2—F1296.3 (6)H30A—C30—H30C109.5
F11—P2—F12178.3 (7)H30B—C30—H30C109.5
N1—C1—C2121.8 (5)N6—C31—C32107.9 (5)
N1—C1—H1119.1N6—C31—C30120.4 (5)
C2—C1—H1119.1C32—C31—C30131.6 (5)
C1—C2—C3120.5 (5)C33—C32—C31107.5 (5)
C1—C2—H2119.7C33—C32—H32126.2
C3—C2—H2119.7C31—C32—H32126.2
C5—C3—C2117.0 (5)N8—C33—C32107.6 (5)
C5—C3—C4121.1 (6)N8—C33—C34121.0 (5)
C2—C3—C4121.9 (6)C32—C33—C34131.4 (6)
C3—C4—H4A109.5C33—C34—H34A109.5
C3—C4—H4B109.5C33—C34—H34B109.5
H4A—C4—H4B109.5H34A—C34—H34B109.5
C3—C4—H4C109.5C33—C34—H34C109.5
H4A—C4—H4C109.5H34A—C34—H34C109.5
H4B—C4—H4C109.5H34B—C34—H34C109.5
C3—C5—C6120.9 (5)C1—N1—C6118.7 (5)
C3—C5—H5119.5C1—N1—Pd1126.4 (4)
C6—C5—H5119.5C6—N1—Pd1114.5 (3)
N1—C6—C5121.0 (5)C12—N2—C7119.3 (5)
N1—C6—C7114.7 (4)C12—N2—Pd1126.2 (4)
C5—C6—C7124.3 (5)C7—N2—Pd1114.5 (3)
N2—C7—C8120.9 (5)C13—N3—C18119.0 (5)
N2—C7—C6115.4 (4)C13—N3—Pd2126.7 (4)
C8—C7—C6123.6 (5)C18—N3—Pd2114.2 (3)
C7—C8—C9119.7 (5)C24—N4—C19117.7 (5)
C7—C8—H8120.1C24—N4—Pd2127.3 (4)
C9—C8—H8120.1C19—N4—Pd2115.0 (3)
C11—C9—C8117.6 (5)C26—N5—N7109.0 (4)
C11—C9—C10122.0 (6)C26—N5—Pd1134.2 (4)
C8—C9—C10120.3 (6)N7—N5—Pd1116.0 (3)
C9—C10—H10A109.5C31—N6—N8107.8 (4)
C9—C10—H10B109.5C31—N6—Pd1134.5 (4)
H10A—C10—H10B109.5N8—N6—Pd1116.9 (3)
C9—C10—H10C109.5C28—N7—N5108.5 (5)
H10A—C10—H10C109.5C28—N7—Pd2134.1 (4)
H10B—C10—H10C109.5N5—N7—Pd2116.3 (3)
C12—C11—C9120.4 (5)C33—N8—N6109.1 (4)
C12—C11—H11119.8C33—N8—Pd2134.6 (4)
C9—C11—H11119.8N6—N8—Pd2115.5 (3)
N2—C12—C11122.0 (6)N9—C35—C36173.9 (16)
N2—C12—H12119.0C35—C36—H36A109.5
C11—C12—H12119.0C35—C36—H36B109.5
N3—C13—C14122.3 (6)H36A—C36—H36B109.5
N3—C13—H13118.9C35—C36—H36C109.5
C14—C13—H13118.9H36A—C36—H36C109.5
C13—C14—C15120.4 (6)H36B—C36—H36C109.5
C13—C14—H14119.8N10—C37—C38174 (2)
C15—C14—H14119.8C37—C38—H38A109.5
C14—C15—C17117.3 (5)C37—C38—H38B109.5
C14—C15—C16122.6 (6)H38A—C38—H38B109.5
C17—C15—C16120.1 (6)C37—C38—H38C109.5
C15—C16—H16A109.5H38A—C38—H38C109.5
C15—C16—H16B109.5H38B—C38—H38C109.5
H16A—C16—H16B109.5N11—C39—C40160 (3)
C15—C16—H16C109.5C39—C40—H40A109.5
H16A—C16—H16C109.5C39—C40—H40B109.5
H16B—C16—H16C109.5H40A—C40—H40B109.5
C18—C17—C15119.8 (6)C39—C40—H40C109.5
C18—C17—H17120.1H40A—C40—H40C109.5
C15—C17—H17120.1H40B—C40—H40C109.5
C17—C18—N3121.1 (5)
N5—Pd1—Pd2—N897.5 (2)N6—Pd1—N2—C123.1 (5)
N6—Pd1—Pd2—N80.4 (2)N1—Pd1—N2—C12179.3 (5)
N2—Pd1—Pd2—N885.0 (2)Pd2—Pd1—N2—C1266.5 (5)
N1—Pd1—Pd2—N8175.6 (2)N6—Pd1—N2—C7175.6 (4)
N5—Pd1—Pd2—N385.0 (2)N1—Pd1—N2—C70.6 (4)
N6—Pd1—Pd2—N3177.2 (2)Pd2—Pd1—N2—C7112.1 (3)
N2—Pd1—Pd2—N392.48 (19)C14—C13—N3—C180.2 (9)
N1—Pd1—Pd2—N31.91 (19)C14—C13—N3—Pd2178.4 (5)
N5—Pd1—Pd2—N70.2 (2)C17—C18—N3—C132.1 (8)
N6—Pd1—Pd2—N798.0 (2)C19—C18—N3—C13175.1 (5)
N2—Pd1—Pd2—N7177.3 (2)C17—C18—N3—Pd2179.4 (4)
N1—Pd1—Pd2—N786.70 (19)C19—C18—N3—Pd23.4 (6)
N5—Pd1—Pd2—N4175.95 (19)N7—Pd2—N3—C130.1 (5)
N6—Pd1—Pd2—N486.17 (19)N4—Pd2—N3—C13176.3 (5)
N2—Pd1—Pd2—N41.50 (19)Pd1—Pd2—N3—C1363.5 (5)
N1—Pd1—Pd2—N489.08 (18)N7—Pd2—N3—C18178.5 (4)
N1—C1—C2—C31.0 (10)N4—Pd2—N3—C182.0 (4)
C1—C2—C3—C52.0 (9)Pd1—Pd2—N3—C18114.8 (3)
C1—C2—C3—C4177.6 (6)C23—C24—N4—C190.4 (8)
C2—C3—C5—C62.1 (9)C23—C24—N4—Pd2176.8 (4)
C4—C3—C5—C6177.5 (6)C20—C19—N4—C240.4 (8)
C3—C5—C6—N11.2 (8)C18—C19—N4—C24178.9 (5)
C3—C5—C6—C7176.5 (5)C20—C19—N4—Pd2177.9 (4)
N1—C6—C7—N24.0 (6)C18—C19—N4—Pd21.4 (6)
C5—C6—C7—N2173.9 (5)N8—Pd2—N4—C241.1 (5)
N1—C6—C7—C8177.2 (5)N3—Pd2—N4—C24177.0 (5)
C5—C6—C7—C84.9 (8)Pd1—Pd2—N4—C2464.0 (5)
N2—C7—C8—C90.6 (8)N8—Pd2—N4—C19178.3 (4)
C6—C7—C8—C9178.2 (5)N3—Pd2—N4—C190.2 (4)
C7—C8—C9—C111.0 (8)Pd1—Pd2—N4—C19113.2 (4)
C7—C8—C9—C10179.6 (5)C27—C26—N5—N70.0 (6)
C8—C9—C11—C121.7 (9)C25—C26—N5—N7179.6 (6)
C10—C9—C11—C12179.8 (6)C27—C26—N5—Pd1169.3 (4)
C9—C11—C12—N20.7 (9)C25—C26—N5—Pd110.4 (9)
N3—C13—C14—C152.4 (11)N6—Pd1—N5—C26105.8 (5)
C13—C14—C15—C172.8 (10)N1—Pd1—N5—C2678.1 (5)
C13—C14—C15—C16177.2 (8)Pd2—Pd1—N5—C26168.5 (6)
C14—C15—C17—C180.9 (10)N6—Pd1—N5—N762.9 (4)
C16—C15—C17—C18179.2 (7)N1—Pd1—N5—N7113.2 (4)
C15—C17—C18—N31.6 (9)Pd2—Pd1—N5—N70.2 (3)
C15—C17—C18—C19175.5 (6)C32—C31—N6—N80.6 (7)
C17—C18—C19—N4179.6 (5)C30—C31—N6—N8177.8 (6)
N3—C18—C19—N43.2 (7)C32—C31—N6—Pd1169.5 (4)
C17—C18—C19—C201.1 (9)C30—C31—N6—Pd18.9 (9)
N3—C18—C19—C20176.1 (5)N5—Pd1—N6—C31105.1 (6)
N4—C19—C20—C210.7 (9)N2—Pd1—N6—C3177.4 (6)
C18—C19—C20—C21178.6 (5)Pd2—Pd1—N6—C31168.7 (6)
C19—C20—C21—C230.1 (9)N5—Pd1—N6—N863.0 (4)
C19—C20—C21—C22179.7 (6)N2—Pd1—N6—N8114.5 (4)
C20—C21—C23—C240.6 (9)Pd2—Pd1—N6—N80.5 (3)
C22—C21—C23—C24179.5 (6)C27—C28—N7—N51.8 (6)
C21—C23—C24—N40.9 (10)C29—C28—N7—N5178.7 (6)
N5—C26—C27—C281.1 (7)C27—C28—N7—Pd2169.2 (4)
C25—C26—C27—C28178.5 (7)C29—C28—N7—Pd211.3 (9)
C26—C27—C28—N71.8 (7)C26—N5—N7—C281.1 (6)
C26—C27—C28—C29178.8 (7)Pd1—N5—N7—C28170.3 (4)
N6—C31—C32—C331.3 (7)C26—N5—N7—Pd2171.1 (4)
C30—C31—C32—C33176.8 (7)Pd1—N5—N7—Pd20.4 (5)
C31—C32—C33—N81.5 (7)N8—Pd2—N7—C28103.2 (5)
C31—C32—C33—C34177.5 (7)N3—Pd2—N7—C2878.8 (5)
C2—C1—N1—C60.0 (9)Pd1—Pd2—N7—C28166.9 (6)
C2—C1—N1—Pd1172.6 (5)N8—Pd2—N7—N563.5 (4)
C5—C6—N1—C10.1 (8)N3—Pd2—N7—N5114.5 (4)
C7—C6—N1—C1177.8 (5)Pd1—Pd2—N7—N50.2 (3)
C5—C6—N1—Pd1173.5 (4)C32—C33—N8—N61.2 (7)
C7—C6—N1—Pd14.4 (5)C34—C33—N8—N6177.9 (6)
N5—Pd1—N1—C11.9 (5)C32—C33—N8—Pd2170.4 (5)
N2—Pd1—N1—C1175.6 (5)C34—C33—N8—Pd28.7 (10)
Pd2—Pd1—N1—C163.2 (5)C31—N6—N8—C330.4 (6)
N5—Pd1—N1—C6174.7 (4)Pd1—N6—N8—C33170.8 (4)
N2—Pd1—N1—C62.8 (4)C31—N6—N8—Pd2171.9 (4)
Pd2—Pd1—N1—C6109.6 (3)Pd1—N6—N8—Pd20.8 (5)
C11—C12—N2—C71.0 (8)N7—Pd2—N8—C33105.4 (6)
C11—C12—N2—Pd1179.6 (4)N4—Pd2—N8—C3378.2 (6)
C8—C7—N2—C121.6 (7)Pd1—Pd2—N8—C33168.2 (6)
C6—C7—N2—C12177.2 (5)N7—Pd2—N8—N663.3 (4)
C8—C7—N2—Pd1179.6 (4)N4—Pd2—N8—N6113.1 (4)
C6—C7—N2—Pd11.6 (5)Pd1—Pd2—N8—N60.5 (3)
Hydrogen-bond geometry (Å, º) top
D—H···AD—HH···AD···AD—H···A
C8—H8···F80.932.463.20 (1)137
C27—H27···F7i0.932.413.24 (1)147
Symmetry code: (i) x+1, y, z.
 

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