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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).

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536807011841/si2007sup1.cif
Contains datablocks global, I

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S1600536807011841/si2007Isup2.hkl
Contains datablock I

CCDC reference: 643095

Key indicators

  • Single-crystal X-ray study
  • T = 291 K
  • Mean [sigma](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·H2OF(000) = 5672
Mr = 2789.37Dx = 1.350 Mg m3
Monoclinic, P21/cMo Kα radiation, λ = 0.71073 Å
Hall symbol: -P 2ybcCell parameters from 5120 reflections
a = 22.7413 (10) Åθ = 0.7–26.0°
b = 21.5244 (7) ŵ = 0.59 mm1
c = 28.4239 (11) ÅT = 291 K
β = 99.411 (3)°Block, yellow
V = 13726.0 (9) Å30.32 × 0.26 × 0.24 mm
Z = 4
Data collection top
Rigaku R-AXIS RAPID-IP
diffractometer
26322 independent reflections
Radiation source: Rotating Anode19111 reflections with I > 2σ(I)
Graphite monochromatorRint = 0.025
Oscillation scansθmax = 26.0°, θmin = 0.9°
Absorption correction: empirical
(ABSCOR; Higashi, 1995)
h = 2828
Tmin = 0.83, Tmax = 0.87k = 2626
44262 measured reflectionsl = 3535
Refinement top
Refinement on F2Primary atom site location: structure-invariant direct methods
Least-squares matrix: full with fixed elements per cycleSecondary atom site location: difference Fourier map
R[F2 > 2σ(F2)] = 0.059Hydrogen site location: inferred from neighbouring sites
wR(F2) = 0.158H-atom parameters constrained
S = 1.06 w = 1/[σ2(Fo2) + (0.09P)2 + 1.99P]
where P = (Fo2 + 2Fc2)/3
26322 reflections(Δ/σ)max = 0.001
1629 parametersΔρmax = 0.34 e Å3
0 restraintsΔρmin = 0.91 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)
B10.8861 (2)0.5952 (3)0.38599 (19)0.0523 (12)
B20.3313 (2)0.8558 (3)0.1132 (2)0.0590 (14)
B30.1086 (2)0.8015 (3)0.3835 (2)0.0534 (12)
B40.6527 (2)0.5357 (3)0.1392 (2)0.0616 (15)
C10.0645 (2)0.3523 (2)0.42409 (16)0.0466 (9)
H10.07410.31170.43380.056*
C20.07371 (18)0.3972 (2)0.45786 (18)0.0522 (11)
H20.09010.38770.48920.063*
C30.0580 (2)0.4581 (3)0.44445 (16)0.0601 (12)
C40.0676 (2)0.5122 (2)0.47776 (17)0.0536 (11)
H4B0.04960.50380.50540.064*
H4C0.04980.54870.46200.064*
H4A0.10960.51900.48730.064*
C50.0318 (2)0.4679 (2)0.39838 (17)0.0566 (11)
H50.01880.50750.38870.068*
C60.0245 (2)0.4199 (2)0.36620 (17)0.0555 (11)
C70.0010 (2)0.4266 (2)0.31467 (14)0.0468 (9)
C80.0295 (2)0.4792 (2)0.29735 (16)0.0561 (11)
H80.03240.51310.31710.067*
C90.0552 (2)0.4813 (3)0.24783 (18)0.0610 (12)
C100.0893 (2)0.5372 (2)0.22877 (18)0.0582 (11)
H10A0.08130.54610.19730.087*
H10B0.07750.57200.24930.087*
H10C0.13120.52970.22740.087*
C110.0485 (2)0.4291 (2)0.22203 (18)0.0553 (11)
H110.06410.42830.18970.066*
C120.01926 (15)0.37742 (19)0.24274 (15)0.0402 (8)
H120.01530.34300.22370.048*
C130.08035 (19)0.1970 (2)0.42608 (16)0.0503 (10)
H130.04130.18340.43520.060*
C140.1161 (2)0.2048 (2)0.4596 (2)0.0613 (12)
H140.10050.19970.49170.074*
C150.1759 (2)0.2205 (3)0.44617 (18)0.0630 (13)
C160.2108 (3)0.2393 (4)0.48250 (17)0.083 (2)
H16A0.22400.28140.47680.125*
H16B0.18660.23630.51340.125*
H16C0.24470.21240.48120.125*
C170.1970 (2)0.2324 (2)0.40073 (16)0.0491 (10)
H170.23630.24510.39150.059*
C180.1586 (2)0.2255 (3)0.36657 (18)0.0608 (12)
C190.1755 (2)0.2395 (2)0.31719 (17)0.0527 (11)
C200.2302 (2)0.26543 (18)0.29774 (16)0.0476 (10)
H200.25880.27330.31690.057*
C210.2417 (2)0.2797 (2)0.24876 (17)0.0524 (10)
C220.3017 (2)0.3077 (2)0.22852 (16)0.0506 (10)
H22A0.29920.35210.23040.076*
H22B0.33120.29320.24650.076*
H22C0.31260.29540.19580.076*
C230.1993 (2)0.2656 (2)0.22335 (17)0.0507 (10)
H230.20630.27370.19080.061*
C240.1464 (2)0.23993 (19)0.24267 (16)0.0455 (9)
H240.11870.22980.22320.055*
C250.14342 (18)0.3007 (2)0.25044 (17)0.0538 (11)
H250.14250.28990.28200.065*
C260.18882 (18)0.3386 (2)0.23994 (16)0.0513 (11)
H260.21720.35450.26430.062*
C270.1915 (2)0.3529 (2)0.19118 (17)0.0524 (10)
C280.2427 (2)0.3835 (2)0.17720 (19)0.0595 (12)
H28A0.26950.35290.16840.089*
H28B0.26260.40760.20340.089*
H28C0.22970.41030.15050.089*
C290.14989 (19)0.3290 (2)0.15852 (17)0.0515 (10)
H290.15070.33720.12650.062*
C300.1041 (2)0.2913 (2)0.17092 (16)0.0541 (11)
H300.07590.27470.14680.065*
C310.10005 (19)0.2790 (2)0.21546 (15)0.0463 (9)
C320.05178 (17)0.23785 (18)0.22747 (15)0.0420 (9)
C330.0247 (2)0.1906 (2)0.20167 (17)0.0512 (10)
H330.03170.17660.17220.061*
C340.01697 (17)0.1668 (2)0.22900 (17)0.0474 (10)
C350.05772 (19)0.1121 (2)0.21796 (16)0.0473 (9)
C360.0843 (2)0.1015 (2)0.17090 (18)0.0567 (12)
H360.07470.12690.14680.068*
C370.1243 (2)0.0539 (3)0.15965 (18)0.0603 (12)
H370.14250.04810.12820.072*
C380.1379 (2)0.0142 (2)0.19545 (17)0.0564 (11)
H380.16470.01830.18770.068*
C390.1111 (2)0.0234 (2)0.24251 (18)0.0613 (13)
H390.12000.00280.26640.074*
C400.0711 (2)0.0721 (2)0.25347 (16)0.0496 (10)
H400.05300.07810.28490.059*
C410.22815 (18)0.1969 (2)0.39971 (15)0.0444 (9)
H410.22440.15450.40470.053*
C420.2839 (2)0.2238 (2)0.40443 (17)0.0517 (10)
H420.31800.20000.41290.062*
C430.2880 (2)0.2860 (2)0.39641 (18)0.0581 (12)
C440.3483 (3)0.3153 (3)0.4091 (2)0.0736 (16)
H44A0.37340.28920.43130.110*
H44B0.34440.35520.42330.110*
H44C0.36580.32030.38080.110*
C450.2393 (2)0.3238 (2)0.38443 (17)0.0551 (11)
H450.24370.36620.37970.066*
C460.1831 (2)0.2967 (2)0.37964 (15)0.0481 (10)
H460.14920.32090.37120.058*
C470.17782 (19)0.2335 (2)0.38740 (16)0.0481 (10)
C480.1193 (2)0.1990 (2)0.38359 (18)0.0578 (12)
C490.1117 (2)0.1417 (2)0.4002 (2)0.0618 (12)
H490.14060.11620.41740.074*
C500.0517 (2)0.1284 (2)0.38644 (17)0.0539 (11)
C510.02168 (19)0.06853 (18)0.39114 (15)0.0434 (9)
C520.0553 (2)0.0137 (2)0.39328 (14)0.0521 (11)
H52A0.09610.01620.39330.062*
C530.02887 (17)0.04441 (19)0.39538 (15)0.0425 (9)
H53A0.05260.07990.39820.051*
C540.03233 (18)0.05022 (19)0.39328 (14)0.0412 (8)
H54A0.04950.08930.39460.049*
C550.0692 (2)0.0049 (2)0.38896 (16)0.0531 (10)
H55A0.11060.00210.38490.064*
C560.04014 (19)0.0629 (2)0.39121 (16)0.0460 (9)
H56A0.06250.09880.39280.055*
C570.53365 (17)0.6213 (2)0.43112 (13)0.0424 (9)
H570.52430.66150.43930.051*
C580.55737 (17)0.57808 (17)0.46696 (12)0.0371 (8)
H580.56520.59120.49850.044*
C590.5690 (2)0.5184 (2)0.45670 (16)0.0494 (10)
C600.58974 (18)0.4698 (2)0.49321 (14)0.0435 (9)
H60A0.59800.48870.52420.065*
H60B0.62530.45060.48590.065*
H60C0.55920.43890.49300.065*
C610.56055 (18)0.50174 (19)0.40879 (14)0.0429 (9)
H610.56950.46150.40040.051*
C620.53950 (17)0.5431 (2)0.37420 (14)0.0430 (9)
C630.5358 (2)0.5327 (2)0.32206 (17)0.0564 (11)
C640.5544 (2)0.4786 (2)0.30419 (17)0.0521 (10)
H640.56700.44540.32430.063*
C650.5543 (2)0.4736 (3)0.25371 (19)0.0628 (13)
C660.5758 (2)0.4144 (2)0.23146 (18)0.0560 (11)
H66A0.57290.42000.19770.084*
H66B0.55140.37990.23760.084*
H66C0.61650.40640.24520.084*
C670.5322 (2)0.5248 (2)0.22625 (18)0.0557 (11)
H670.53130.52410.19340.067*
C680.5127 (2)0.5740 (3)0.24619 (17)0.0582 (12)
H680.49700.60660.22650.070*
C690.6506 (2)0.7558 (2)0.42360 (17)0.0529 (11)
H690.61510.76990.43200.063*
C700.6985 (2)0.7438 (2)0.45859 (18)0.0559 (11)
H700.69420.74840.49040.067*
C710.7528 (2)0.7251 (2)0.44778 (18)0.0569 (11)
C720.8065 (2)0.7178 (3)0.48535 (18)0.0618 (13)
H72A0.80780.75110.50800.093*
H72B0.84180.71900.47080.093*
H72C0.80460.67880.50130.093*
C730.7572 (2)0.7205 (2)0.39987 (17)0.0567 (12)
H730.79360.71200.39030.068*
C740.70605 (19)0.7289 (2)0.36666 (18)0.0513 (10)
C750.7059 (2)0.7172 (2)0.31497 (18)0.0563 (12)
C760.7518 (2)0.6926 (3)0.29570 (18)0.0664 (14)
H760.78760.68370.31550.080*
C770.7465 (2)0.6806 (3)0.2477 (2)0.0650 (14)
C780.7946 (2)0.6500 (3)0.22785 (17)0.0604 (12)
H78A0.82560.63790.25330.091*
H78B0.81050.67820.20700.091*
H78C0.77920.61380.21030.091*
C790.6919 (2)0.6918 (2)0.22046 (16)0.0511 (11)
H790.68570.68390.18790.061*
C800.6460 (2)0.7150 (2)0.24195 (17)0.0586 (12)
H800.60940.72210.22270.070*
C810.57370 (17)0.87549 (18)0.24264 (14)0.0398 (8)
H810.57740.86860.27530.048*
C820.60421 (17)0.92430 (19)0.22554 (14)0.0400 (8)
H820.62830.95010.24680.048*
C830.59866 (18)0.9345 (2)0.17673 (15)0.0448 (9)
C840.6291 (2)0.9876 (2)0.15822 (18)0.0571 (11)
H84A0.62961.02220.17960.086*
H84B0.60820.99900.12730.086*
H84C0.66920.97600.15570.086*
C850.56261 (16)0.89598 (18)0.14502 (14)0.0401 (8)
H850.55890.90280.11240.048*
C860.53210 (19)0.8472 (3)0.16213 (18)0.0578 (12)
H860.50800.82130.14090.069*
C870.5376 (2)0.8369 (3)0.21094 (18)0.0599 (13)
C880.5030 (2)0.7863 (2)0.22573 (16)0.0470 (9)
C890.44953 (19)0.7604 (2)0.20472 (19)0.0559 (11)
H890.42740.77210.17560.067*
C900.4349 (2)0.7151 (3)0.23363 (17)0.0606 (13)
C910.3813 (2)0.6760 (2)0.22708 (17)0.0534 (11)
C920.3549 (2)0.6607 (2)0.18099 (19)0.0606 (12)
H920.37120.67550.15520.073*
C930.3047 (2)0.6237 (3)0.17337 (18)0.0595 (12)
H930.28710.61380.14240.071*
C940.2802 (2)0.6011 (2)0.21186 (16)0.0548 (11)
H940.24650.57590.20670.066*
C950.3066 (2)0.6165 (2)0.25799 (17)0.0507 (10)
H950.29030.60170.28380.061*
C960.3571 (3)0.6535 (3)0.2658 (2)0.0656 (13)
H960.37480.66340.29680.079*
C970.3367 (2)0.7647 (3)0.39880 (18)0.0632 (13)
H970.33780.80770.39610.076*
C980.2844 (2)0.7355 (3)0.40587 (18)0.0613 (13)
H980.25080.75890.40880.074*
C990.2827 (2)0.6709 (2)0.40854 (17)0.0530 (10)
C1000.2284 (2)0.6403 (3)0.42401 (17)0.0558 (11)
H10D0.23530.59650.42810.084*
H10E0.19400.64710.40000.084*
H10F0.22160.65810.45360.084*
C1010.3331 (2)0.6365 (2)0.40527 (18)0.0591 (12)
H1010.33180.59350.40770.071*
C1020.3856 (2)0.6650 (2)0.39838 (18)0.0617 (13)
H1020.41910.64140.39560.074*
C1030.38751 (19)0.72996 (19)0.39569 (14)0.0433 (9)
C1040.44139 (19)0.76244 (19)0.38657 (15)0.0451 (9)
C1050.4559 (2)0.8228 (3)0.39735 (18)0.0619 (12)
H1050.43380.85080.41230.074*
C1060.5099 (2)0.8351 (2)0.38181 (17)0.0525 (10)
C1070.5415 (2)0.89605 (19)0.38341 (15)0.0453 (9)
C1080.5125 (2)0.9488 (2)0.39519 (18)0.0545 (11)
H1080.47350.94570.40100.065*
C1090.5408 (2)1.0069 (2)0.39862 (17)0.0558 (11)
H1090.52141.04230.40710.067*
C1100.5990 (2)1.0099 (2)0.38893 (17)0.0517 (10)
H1100.61811.04820.38990.062*
C1110.6285 (2)0.95784 (19)0.37802 (16)0.0477 (10)
H1110.66790.96080.37320.057*
C1120.60011 (19)0.9008 (2)0.37405 (18)0.0537 (11)
H1120.61970.86590.36520.064*
C1130.7439 (3)0.9744 (3)0.95952 (18)0.0661 (13)
H11A0.72360.94020.94220.099*
H11B0.78360.97740.95240.099*
H11C0.72271.01220.95030.099*
C1140.7465 (2)0.9640 (2)1.01218 (18)0.0570 (11)
C1150.2825 (2)0.0210 (2)0.19668 (15)0.0510 (10)
H11D0.24900.04380.20430.077*
H11E0.30880.01050.22560.077*
H11F0.26870.01640.18000.077*
C1160.31395 (18)0.0586 (2)0.16690 (16)0.0462 (9)
C1170.2284 (2)0.0962 (3)0.53564 (18)0.0605 (12)
H11G0.20610.05930.53980.091*
H11H0.20220.12720.51960.091*
H11I0.24660.11160.56630.091*
C1180.2748 (2)0.0817 (3)0.50710 (18)0.0609 (13)
C1190.4687 (2)0.1707 (3)0.3671 (2)0.0646 (13)
H11J0.43840.20190.35980.097*
H11K0.46070.13700.34490.097*
H11L0.50690.18840.36490.097*
C1200.4690 (2)0.1472 (3)0.41637 (19)0.0625 (13)
C1210.60271 (18)0.2514 (2)0.47011 (17)0.0490 (10)
H12A0.63360.26920.49330.074*
H12B0.61550.25040.43960.074*
H12C0.59450.20990.47960.074*
C1220.5483 (2)0.2894 (2)0.46692 (18)0.0531 (11)
C1230.6182 (2)0.0929 (2)0.49730 (16)0.0525 (10)
H12D0.59930.12160.51590.079*
H12E0.61350.05140.50840.079*
H12F0.60020.09600.46440.079*
C1240.6820 (2)0.1077 (3)0.50211 (19)0.0609 (12)
C1250.8443 (2)0.4114 (2)0.36545 (16)0.0502 (10)
H12G0.82770.44720.37840.075*
H12H0.81280.38370.35230.075*
H12I0.86610.42410.34090.075*
C1260.8850 (2)0.3792 (2)0.40367 (18)0.0566 (11)
C1271.0107 (2)0.6954 (3)0.45509 (17)0.0570 (11)
H12J0.98750.68100.42590.085*
H12K1.02080.66080.47620.085*
H12L1.04650.71460.44840.085*
C1280.9752 (2)0.7418 (2)0.47816 (17)0.0510 (10)
F110.94393 (11)0.58193 (11)0.38873 (9)0.0513 (6)
F120.88117 (12)0.65735 (12)0.38618 (9)0.0546 (6)
F130.86440 (13)0.57143 (14)0.42226 (11)0.0675 (8)
F140.85499 (12)0.57849 (13)0.34366 (9)0.0557 (6)
F210.38971 (12)0.86540 (11)0.11317 (8)0.0498 (6)
F220.32331 (10)0.79406 (12)0.11284 (9)0.0483 (5)
F230.29659 (12)0.88028 (14)0.07526 (10)0.0618 (7)
F240.31939 (13)0.87925 (13)0.15475 (11)0.0642 (7)
F310.12260 (12)0.85058 (13)0.36060 (9)0.0569 (6)
F320.11329 (10)0.81003 (10)0.43158 (9)0.0451 (5)
F330.05224 (11)0.78555 (13)0.36874 (8)0.0527 (6)
F340.14269 (9)0.75426 (11)0.37511 (8)0.0430 (5)
F410.66607 (10)0.50163 (10)0.10330 (8)0.0421 (5)
F420.66531 (12)0.59604 (12)0.13201 (9)0.0549 (6)
F430.59324 (10)0.53150 (11)0.14003 (8)0.0457 (5)
F440.68545 (10)0.51913 (11)0.18095 (8)0.0450 (5)
N10.04343 (15)0.36101 (15)0.37960 (13)0.0433 (7)
N20.00355 (15)0.37476 (16)0.28895 (12)0.0439 (7)
N30.10099 (15)0.20884 (17)0.37981 (12)0.0447 (8)
N40.13395 (16)0.22928 (14)0.28866 (12)0.0415 (7)
N50.02962 (17)0.24265 (19)0.26880 (14)0.0530 (9)
N60.01283 (18)0.19793 (19)0.26918 (15)0.0570 (9)
N70.06719 (17)0.22474 (18)0.36373 (14)0.0523 (9)
N80.02539 (18)0.1795 (2)0.36520 (15)0.0584 (10)
N90.65446 (17)0.74749 (19)0.37739 (14)0.0543 (9)
N100.65049 (17)0.7276 (2)0.28726 (15)0.0568 (9)
N110.52502 (18)0.6037 (2)0.38563 (14)0.0571 (10)
N120.51408 (17)0.58007 (18)0.29448 (14)0.0546 (9)
N130.51997 (18)0.75624 (19)0.26753 (14)0.0562 (9)
N140.47733 (19)0.71098 (19)0.27181 (14)0.0567 (10)
N150.52535 (18)0.78107 (19)0.36297 (16)0.0583 (10)
N160.48613 (19)0.73642 (19)0.36697 (14)0.0597 (11)
N170.74568 (18)0.95712 (19)1.05238 (15)0.0623 (11)
N180.33499 (18)0.0907 (2)0.13963 (15)0.0596 (10)
N190.3122 (2)0.0704 (2)0.48510 (15)0.0659 (12)
N200.46869 (17)0.12847 (18)0.45387 (13)0.0546 (10)
N210.50470 (19)0.3187 (2)0.46512 (14)0.0614 (10)
N220.73212 (19)0.1157 (2)0.50751 (16)0.0645 (11)
N230.91725 (19)0.3541 (2)0.43263 (16)0.0706 (13)
N240.94684 (18)0.7778 (2)0.49433 (15)0.0647 (11)
O10.2151 (3)0.9374 (3)0.3576 (2)0.0351 (13)0.40
H1D0.20550.89990.36190.042*0.40
H1C0.24820.94540.37520.053*0.40
O21.00001.00000.50000.0580 (19)0.60
H2E1.02940.98680.51980.070*0.30
H2F0.96870.99920.51280.070*0.30
O30.1173 (5)0.9633 (6)0.5096 (4)0.066 (3)0.30
H3D0.14610.96030.53260.079*0.30
H3C0.11470.93000.49320.098*0.30
Pd10.039090 (17)0.30051 (2)0.324600 (14)0.06117 (11)
Pd20.054720 (14)0.200790 (19)0.325570 (14)0.05519 (10)
Pd30.587730 (15)0.756700 (15)0.323260 (12)0.04586 (8)
Pd40.496900 (14)0.658220 (18)0.329490 (14)0.05398 (10)
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
B10.056 (3)0.049 (3)0.051 (3)0.023 (2)0.005 (2)0.012 (2)
B20.056 (3)0.048 (3)0.072 (4)0.020 (2)0.011 (3)0.021 (3)
B30.038 (2)0.060 (3)0.060 (3)0.013 (2)0.004 (2)0.004 (3)
B40.038 (2)0.075 (4)0.069 (4)0.022 (2)0.004 (2)0.020 (3)
C10.058 (2)0.036 (2)0.050 (2)0.0033 (17)0.0194 (19)0.0088 (18)
C20.039 (2)0.055 (3)0.065 (3)0.0102 (18)0.0167 (19)0.013 (2)
C30.069 (3)0.074 (3)0.039 (2)0.014 (2)0.015 (2)0.013 (2)
C40.066 (3)0.045 (2)0.052 (3)0.013 (2)0.017 (2)0.001 (2)
C50.068 (3)0.049 (3)0.055 (3)0.015 (2)0.016 (2)0.004 (2)
C60.064 (3)0.052 (3)0.049 (2)0.003 (2)0.006 (2)0.002 (2)
C70.065 (3)0.041 (2)0.036 (2)0.0038 (18)0.0120 (18)0.0041 (17)
C80.063 (3)0.064 (3)0.044 (2)0.003 (2)0.017 (2)0.011 (2)
C90.065 (3)0.063 (3)0.055 (3)0.011 (2)0.011 (2)0.016 (2)
C100.062 (3)0.061 (3)0.052 (3)0.003 (2)0.012 (2)0.016 (2)
C110.053 (2)0.058 (3)0.056 (3)0.012 (2)0.013 (2)0.012 (2)
C120.0306 (17)0.040 (2)0.050 (2)0.0030 (14)0.0066 (15)0.0025 (17)
C130.040 (2)0.060 (3)0.053 (2)0.0076 (18)0.0137 (18)0.011 (2)
C140.064 (3)0.058 (3)0.065 (3)0.015 (2)0.017 (2)0.007 (2)
C150.078 (3)0.061 (3)0.052 (3)0.031 (3)0.018 (2)0.022 (2)
C160.079 (4)0.135 (6)0.034 (2)0.039 (4)0.005 (2)0.014 (3)
C170.063 (3)0.040 (2)0.047 (2)0.0175 (19)0.019 (2)0.0175 (19)
C180.067 (3)0.068 (3)0.052 (3)0.006 (2)0.022 (2)0.002 (2)
C190.059 (3)0.049 (2)0.052 (2)0.018 (2)0.015 (2)0.014 (2)
C200.064 (3)0.0274 (19)0.056 (2)0.0059 (17)0.023 (2)0.0008 (18)
C210.053 (2)0.051 (3)0.055 (3)0.0008 (19)0.013 (2)0.009 (2)
C220.056 (2)0.047 (2)0.052 (2)0.0121 (19)0.0171 (19)0.003 (2)
C230.062 (3)0.044 (2)0.049 (2)0.0013 (19)0.017 (2)0.0036 (19)
C240.056 (2)0.032 (2)0.049 (2)0.0014 (17)0.0078 (18)0.0051 (17)
C250.037 (2)0.068 (3)0.057 (3)0.0143 (19)0.0095 (18)0.012 (2)
C260.038 (2)0.066 (3)0.048 (2)0.0021 (19)0.0017 (17)0.016 (2)
C270.057 (2)0.050 (3)0.053 (3)0.003 (2)0.017 (2)0.001 (2)
C280.069 (3)0.049 (3)0.062 (3)0.017 (2)0.015 (2)0.007 (2)
C290.047 (2)0.053 (3)0.055 (3)0.0112 (19)0.0104 (19)0.001 (2)
C300.055 (2)0.067 (3)0.041 (2)0.003 (2)0.0129 (19)0.006 (2)
C310.051 (2)0.044 (2)0.043 (2)0.0023 (18)0.0060 (18)0.0124 (18)
C320.0428 (19)0.034 (2)0.049 (2)0.0089 (15)0.0076 (17)0.0192 (17)
C330.058 (2)0.046 (2)0.051 (2)0.0022 (19)0.011 (2)0.003 (2)
C340.0374 (19)0.039 (2)0.068 (3)0.0156 (16)0.0166 (18)0.016 (2)
C350.049 (2)0.039 (2)0.054 (2)0.0060 (17)0.0107 (18)0.0006 (19)
C360.049 (2)0.060 (3)0.064 (3)0.008 (2)0.015 (2)0.023 (2)
C370.056 (3)0.069 (3)0.057 (3)0.014 (2)0.011 (2)0.004 (2)
C380.050 (2)0.065 (3)0.057 (3)0.011 (2)0.018 (2)0.002 (2)
C390.073 (3)0.059 (3)0.059 (3)0.018 (2)0.032 (2)0.014 (2)
C400.065 (3)0.043 (2)0.042 (2)0.0057 (19)0.0124 (19)0.0001 (18)
C410.044 (2)0.044 (2)0.045 (2)0.0109 (17)0.0106 (17)0.0053 (18)
C420.064 (3)0.038 (2)0.056 (3)0.0051 (19)0.017 (2)0.0136 (19)
C430.070 (3)0.057 (3)0.051 (3)0.012 (2)0.020 (2)0.011 (2)
C440.076 (3)0.060 (3)0.091 (4)0.022 (3)0.032 (3)0.005 (3)
C450.060 (3)0.052 (3)0.056 (3)0.007 (2)0.016 (2)0.017 (2)
C460.062 (3)0.041 (2)0.042 (2)0.0081 (19)0.0125 (19)0.0094 (18)
C470.046 (2)0.054 (3)0.046 (2)0.0010 (18)0.0139 (18)0.006 (2)
C480.056 (3)0.060 (3)0.060 (3)0.016 (2)0.018 (2)0.025 (2)
C490.066 (3)0.047 (3)0.075 (3)0.011 (2)0.017 (2)0.018 (2)
C500.054 (2)0.047 (2)0.058 (3)0.0048 (19)0.002 (2)0.007 (2)
C510.053 (2)0.0296 (19)0.049 (2)0.0085 (16)0.0134 (18)0.0021 (17)
C520.064 (3)0.064 (3)0.032 (2)0.012 (2)0.0167 (18)0.018 (2)
C530.0371 (18)0.042 (2)0.050 (2)0.0139 (16)0.0134 (16)0.0064 (18)
C540.055 (2)0.035 (2)0.0364 (19)0.0103 (17)0.0134 (17)0.0031 (16)
C550.064 (3)0.046 (2)0.050 (2)0.009 (2)0.013 (2)0.007 (2)
C560.046 (2)0.042 (2)0.052 (2)0.0017 (17)0.0145 (18)0.0044 (19)
C570.044 (2)0.053 (2)0.0303 (18)0.0039 (17)0.0082 (15)0.0010 (17)
C580.051 (2)0.0355 (19)0.0266 (17)0.0163 (16)0.0126 (15)0.0059 (15)
C590.058 (2)0.044 (2)0.051 (2)0.0093 (19)0.022 (2)0.0043 (19)
C600.046 (2)0.049 (2)0.0354 (19)0.0008 (17)0.0071 (16)0.0052 (17)
C610.055 (2)0.034 (2)0.042 (2)0.0039 (16)0.0140 (17)0.0067 (17)
C620.0386 (19)0.050 (2)0.041 (2)0.0002 (16)0.0088 (16)0.0030 (18)
C630.060 (3)0.063 (3)0.049 (2)0.005 (2)0.018 (2)0.010 (2)
C640.055 (2)0.052 (3)0.052 (2)0.012 (2)0.016 (2)0.004 (2)
C650.059 (3)0.073 (3)0.057 (3)0.017 (2)0.011 (2)0.015 (3)
C660.050 (2)0.062 (3)0.058 (3)0.010 (2)0.013 (2)0.019 (2)
C670.050 (2)0.062 (3)0.055 (3)0.001 (2)0.011 (2)0.002 (2)
C680.061 (3)0.069 (3)0.047 (2)0.018 (2)0.015 (2)0.012 (2)
C690.056 (2)0.052 (3)0.054 (2)0.018 (2)0.019 (2)0.005 (2)
C700.062 (3)0.054 (3)0.053 (3)0.007 (2)0.013 (2)0.011 (2)
C710.069 (3)0.048 (3)0.055 (3)0.008 (2)0.010 (2)0.019 (2)
C720.068 (3)0.061 (3)0.055 (3)0.026 (2)0.007 (2)0.009 (2)
C730.057 (3)0.057 (3)0.049 (3)0.018 (2)0.014 (2)0.014 (2)
C740.043 (2)0.049 (2)0.065 (3)0.0094 (18)0.016 (2)0.012 (2)
C750.050 (2)0.051 (3)0.058 (3)0.0087 (19)0.021 (2)0.013 (2)
C760.053 (3)0.092 (4)0.055 (3)0.020 (3)0.010 (2)0.033 (3)
C770.052 (3)0.067 (3)0.067 (3)0.023 (2)0.020 (2)0.007 (3)
C780.064 (3)0.072 (3)0.040 (2)0.004 (2)0.006 (2)0.004 (2)
C790.061 (3)0.040 (2)0.042 (2)0.0087 (19)0.0211 (19)0.0077 (19)
C800.067 (3)0.061 (3)0.050 (3)0.028 (2)0.017 (2)0.019 (2)
C810.0398 (19)0.039 (2)0.043 (2)0.0068 (15)0.0123 (16)0.0080 (17)
C820.0404 (19)0.048 (2)0.0344 (18)0.0006 (16)0.0130 (15)0.0058 (17)
C830.044 (2)0.046 (2)0.050 (2)0.0044 (17)0.0242 (18)0.0075 (19)
C840.055 (2)0.056 (3)0.061 (3)0.017 (2)0.012 (2)0.007 (2)
C850.0401 (18)0.042 (2)0.0407 (19)0.0193 (16)0.0135 (15)0.0126 (17)
C860.037 (2)0.078 (3)0.056 (3)0.008 (2)0.0007 (18)0.005 (2)
C870.041 (2)0.079 (3)0.058 (3)0.021 (2)0.0053 (19)0.029 (3)
C880.057 (2)0.037 (2)0.049 (2)0.0081 (18)0.0153 (19)0.0065 (18)
C890.038 (2)0.060 (3)0.072 (3)0.0160 (19)0.014 (2)0.010 (2)
C900.062 (3)0.077 (3)0.044 (2)0.019 (2)0.013 (2)0.013 (2)
C910.068 (3)0.043 (2)0.049 (2)0.019 (2)0.010 (2)0.0032 (19)
C920.065 (3)0.057 (3)0.058 (3)0.014 (2)0.005 (2)0.008 (2)
C930.057 (3)0.069 (3)0.052 (3)0.000 (2)0.007 (2)0.000 (2)
C940.078 (3)0.046 (3)0.040 (2)0.012 (2)0.009 (2)0.0035 (19)
C950.059 (3)0.039 (2)0.057 (3)0.0015 (18)0.020 (2)0.0079 (19)
C960.072 (3)0.068 (3)0.059 (3)0.013 (3)0.015 (2)0.014 (3)
C970.053 (3)0.082 (4)0.056 (3)0.001 (2)0.011 (2)0.019 (3)
C980.052 (3)0.076 (3)0.058 (3)0.020 (2)0.013 (2)0.010 (3)
C990.051 (2)0.054 (3)0.054 (3)0.004 (2)0.009 (2)0.001 (2)
C1000.043 (2)0.068 (3)0.055 (3)0.005 (2)0.0067 (19)0.009 (2)
C1010.066 (3)0.054 (3)0.058 (3)0.022 (2)0.011 (2)0.006 (2)
C1020.069 (3)0.061 (3)0.061 (3)0.020 (2)0.027 (2)0.018 (2)
C1030.057 (2)0.039 (2)0.037 (2)0.0038 (17)0.0183 (17)0.0015 (17)
C1040.057 (2)0.035 (2)0.046 (2)0.0162 (17)0.0158 (18)0.0185 (18)
C1050.065 (3)0.071 (3)0.052 (3)0.003 (2)0.017 (2)0.011 (2)
C1060.061 (3)0.044 (2)0.053 (3)0.011 (2)0.010 (2)0.015 (2)
C1070.060 (2)0.032 (2)0.048 (2)0.0028 (17)0.0209 (19)0.0012 (17)
C1080.049 (2)0.053 (3)0.062 (3)0.001 (2)0.010 (2)0.001 (2)
C1090.070 (3)0.048 (3)0.053 (3)0.013 (2)0.020 (2)0.005 (2)
C1100.067 (3)0.034 (2)0.057 (3)0.0058 (19)0.020 (2)0.0065 (19)
C1110.056 (2)0.0302 (19)0.056 (3)0.0072 (17)0.0075 (19)0.0176 (18)
C1120.041 (2)0.058 (3)0.064 (3)0.0122 (19)0.0142 (19)0.012 (2)
C1130.072 (3)0.073 (4)0.055 (3)0.003 (3)0.017 (2)0.013 (3)
C1140.054 (2)0.060 (3)0.058 (3)0.009 (2)0.013 (2)0.008 (2)
C1150.062 (3)0.053 (3)0.038 (2)0.003 (2)0.0104 (19)0.0081 (19)
C1160.044 (2)0.046 (2)0.049 (2)0.0083 (17)0.0082 (17)0.0093 (19)
C1170.059 (3)0.066 (3)0.059 (3)0.011 (2)0.017 (2)0.007 (2)
C1180.075 (3)0.062 (3)0.052 (3)0.018 (2)0.031 (2)0.014 (2)
C1190.059 (3)0.058 (3)0.078 (3)0.002 (2)0.017 (2)0.019 (3)
C1200.059 (3)0.075 (3)0.055 (3)0.008 (2)0.014 (2)0.003 (2)
C1210.0388 (19)0.044 (2)0.068 (3)0.0187 (17)0.0179 (19)0.006 (2)
C1220.054 (2)0.046 (2)0.061 (3)0.0074 (19)0.011 (2)0.009 (2)
C1230.064 (3)0.048 (2)0.045 (2)0.004 (2)0.008 (2)0.003 (2)
C1240.053 (3)0.069 (3)0.062 (3)0.008 (2)0.014 (2)0.003 (3)
C1250.058 (2)0.039 (2)0.055 (2)0.0152 (18)0.011 (2)0.0212 (19)
C1260.059 (3)0.048 (3)0.064 (3)0.002 (2)0.012 (2)0.005 (2)
C1270.056 (3)0.071 (3)0.047 (2)0.004 (2)0.018 (2)0.006 (2)
C1280.051 (2)0.047 (2)0.055 (3)0.0007 (19)0.0084 (19)0.007 (2)
F110.0634 (15)0.0365 (12)0.0575 (14)0.0077 (10)0.0203 (12)0.0156 (11)
F120.0575 (14)0.0547 (15)0.0531 (14)0.0138 (12)0.0137 (12)0.0110 (12)
F130.0715 (18)0.0618 (18)0.0746 (19)0.0224 (14)0.0281 (15)0.0087 (15)
F140.0572 (14)0.0562 (16)0.0552 (15)0.0081 (12)0.0135 (12)0.0164 (12)
F210.0669 (15)0.0372 (12)0.0455 (13)0.0142 (11)0.0099 (11)0.0050 (10)
F220.0459 (12)0.0540 (14)0.0480 (13)0.0022 (10)0.0166 (10)0.0022 (11)
F230.0639 (16)0.0633 (17)0.0605 (16)0.0144 (13)0.0170 (13)0.0207 (13)
F240.0709 (17)0.0522 (16)0.0720 (18)0.0138 (13)0.0195 (14)0.0145 (14)
F310.0635 (15)0.0549 (15)0.0521 (14)0.0063 (12)0.0087 (12)0.0042 (12)
F320.0532 (13)0.0301 (11)0.0548 (14)0.0088 (9)0.0166 (11)0.0035 (10)
F330.0578 (14)0.0635 (16)0.0390 (12)0.0121 (12)0.0142 (11)0.0169 (11)
F340.0360 (10)0.0464 (13)0.0495 (13)0.0157 (9)0.0158 (9)0.0087 (10)
F410.0554 (13)0.0368 (12)0.0362 (11)0.0144 (10)0.0142 (9)0.0071 (9)
F420.0677 (15)0.0485 (14)0.0518 (14)0.0104 (12)0.0192 (12)0.0054 (11)
F430.0421 (11)0.0514 (14)0.0450 (12)0.0034 (10)0.0114 (10)0.0012 (11)
F440.0470 (12)0.0496 (13)0.0398 (12)0.0039 (10)0.0113 (10)0.0029 (10)
N10.0462 (17)0.0341 (17)0.0499 (19)0.0137 (14)0.0091 (14)0.0036 (15)
N20.0510 (18)0.0389 (18)0.0445 (18)0.0089 (14)0.0158 (15)0.0007 (15)
N30.0496 (18)0.051 (2)0.0345 (17)0.0027 (15)0.0095 (14)0.0053 (15)
N40.0562 (19)0.0264 (16)0.0444 (18)0.0049 (13)0.0156 (15)0.0064 (13)
N50.0484 (19)0.059 (2)0.052 (2)0.0030 (17)0.0071 (16)0.0163 (18)
N60.060 (2)0.056 (2)0.059 (2)0.0026 (18)0.0189 (18)0.0101 (19)
N70.055 (2)0.052 (2)0.053 (2)0.0073 (17)0.0166 (17)0.0076 (17)
N80.055 (2)0.059 (2)0.061 (2)0.0129 (18)0.0069 (18)0.019 (2)
N90.049 (2)0.058 (2)0.056 (2)0.0073 (17)0.0111 (17)0.0119 (19)
N100.052 (2)0.061 (2)0.059 (2)0.0064 (18)0.0150 (18)0.0028 (19)
N110.056 (2)0.065 (3)0.052 (2)0.0127 (18)0.0146 (17)0.0170 (19)
N120.059 (2)0.048 (2)0.060 (2)0.0188 (17)0.0189 (18)0.0155 (18)
N130.056 (2)0.056 (2)0.057 (2)0.0128 (17)0.0088 (18)0.0142 (19)
N140.067 (2)0.053 (2)0.050 (2)0.0029 (18)0.0109 (18)0.0187 (18)
N150.057 (2)0.052 (2)0.067 (3)0.0118 (18)0.0118 (19)0.018 (2)
N160.063 (2)0.056 (2)0.051 (2)0.0269 (19)0.0155 (18)0.0141 (18)
N170.062 (2)0.053 (2)0.061 (2)0.0160 (18)0.0250 (19)0.0148 (19)
N180.061 (2)0.053 (2)0.065 (2)0.0127 (18)0.0109 (19)0.012 (2)
N190.078 (3)0.065 (3)0.058 (2)0.034 (2)0.022 (2)0.019 (2)
N200.058 (2)0.050 (2)0.0448 (19)0.0095 (17)0.0227 (16)0.0149 (17)
N210.062 (2)0.068 (3)0.049 (2)0.004 (2)0.0069 (18)0.0012 (19)
N220.065 (2)0.062 (3)0.066 (3)0.013 (2)0.010 (2)0.017 (2)
N230.056 (2)0.075 (3)0.068 (3)0.022 (2)0.027 (2)0.007 (2)
N240.053 (2)0.083 (3)0.060 (2)0.019 (2)0.0135 (18)0.029 (2)
O10.043 (3)0.031 (3)0.036 (3)0.001 (2)0.020 (3)0.003 (3)
O20.053 (4)0.063 (5)0.060 (4)0.019 (3)0.013 (3)0.019 (4)
O30.057 (6)0.065 (7)0.063 (7)0.027 (5)0.023 (5)0.005 (6)
Pd10.0531 (2)0.0749 (3)0.0569 (2)0.01714 (17)0.01276 (16)0.02670 (19)
Pd20.03620 (15)0.0685 (2)0.0607 (2)0.01838 (15)0.00742 (14)0.01869 (18)
Pd30.05428 (18)0.03837 (17)0.04826 (18)0.00647 (13)0.01827 (14)0.00924 (13)
Pd40.03711 (16)0.0568 (2)0.0705 (2)0.01515 (14)0.01643 (15)0.01109 (17)
Geometric parameters (Å, º) top
B1—F131.317 (5)C68—H680.9300
B1—F111.335 (6)C69—N91.343 (5)
B1—F141.342 (5)C69—C701.374 (7)
B1—F121.342 (6)C69—H690.9300
B2—F231.337 (6)C70—C711.381 (7)
B2—F221.342 (5)C70—H700.9300
B2—F211.343 (5)C71—C731.385 (7)
B2—F241.351 (7)C71—C721.494 (7)
B3—F311.308 (5)C72—H72A0.9600
B3—F341.323 (6)C72—H72B0.9600
B3—F331.327 (5)C72—H72C0.9600
B3—F321.366 (6)C73—C741.386 (6)
B4—F411.331 (6)C73—H730.9300
B4—F441.343 (6)C74—N91.322 (4)
B4—F421.353 (6)C74—C751.490 (7)
B4—F431.359 (5)C75—C761.363 (7)
C1—N11.291 (5)C75—N101.391 (4)
C1—C21.354 (6)C76—C771.374 (8)
C1—H10.9300C76—H760.9300
C2—C31.396 (8)C77—C791.373 (6)
C2—H20.9300C77—C781.467 (7)
C3—C51.363 (7)C78—H78A0.9600
C3—C41.494 (7)C78—H78B0.9600
C4—H4B0.9600C78—H78C0.9600
C4—H4C0.9600C79—C801.386 (7)
C4—H4A0.9600C79—H790.9300
C5—C61.371 (7)C80—N101.304 (5)
C5—H50.9300C80—H800.9300
C6—N11.373 (5)C81—C821.390 (5)
C6—C71.491 (6)C81—C871.390 (7)
C7—N21.346 (4)C81—H810.9300
C7—C81.358 (7)C82—C831.390 (6)
C8—C91.433 (7)C82—H820.9300
C8—H80.9300C83—C851.390 (6)
C9—C111.365 (7)C83—C841.475 (6)
C9—C101.485 (7)C84—H84A0.9600
C10—H10A0.9600C84—H84B0.9600
C10—H10B0.9600C84—H84C0.9600
C10—H10C0.9600C85—C861.390 (6)
C11—C121.377 (6)C85—H850.9300
C11—H110.9300C86—C871.390 (7)
C12—N21.332 (4)C86—H860.9300
C12—H120.9300C87—C881.448 (7)
C13—N31.346 (4)C88—N131.352 (4)
C13—C141.359 (7)C88—C891.381 (7)
C13—H130.9300C89—C901.351 (7)
C14—C151.392 (8)C89—H890.9300
C14—H140.9300C90—N141.332 (5)
C15—C171.328 (7)C90—C911.467 (8)
C15—C161.459 (8)C91—C921.388 (7)
C16—H16A0.9600C91—C961.396 (7)
C16—H16B0.9600C92—C931.381 (7)
C16—H16C0.9600C92—H920.9300
C17—C181.417 (6)C93—C941.394 (7)
C17—H170.9300C93—H930.9300
C18—N31.350 (5)C94—C951.390 (7)
C18—C191.426 (7)C94—H940.9300
C19—N41.360 (5)C95—C961.387 (7)
C19—C201.392 (7)C95—H950.9300
C20—C211.408 (7)C96—H960.9300
C20—H200.9300C97—C981.389 (7)
C21—C231.331 (6)C97—C1031.390 (7)
C21—C221.515 (6)C97—H970.9300
C22—H22A0.9600C98—C991.394 (8)
C22—H22B0.9600C98—H980.9300
C22—H22C0.9600C99—C1011.380 (7)
C23—C241.355 (6)C99—C1001.527 (6)
C23—H230.9300C100—H10D0.9600
C24—N41.312 (4)C100—H10E0.9600
C24—H240.9300C100—H10F0.9600
C25—C311.364 (6)C101—C1021.384 (7)
C25—C261.386 (6)C101—H1010.9300
C25—H250.9300C102—C1031.401 (7)
C26—C271.431 (7)C102—H1020.9300
C26—H260.9300C103—C1041.470 (6)
C27—C291.317 (7)C104—N161.358 (4)
C27—C281.448 (7)C104—C1051.363 (7)
C28—H28A0.9600C105—C1061.395 (7)
C28—H28B0.9600C105—H1050.9300
C28—H28C0.9600C106—N151.350 (5)
C29—C301.410 (7)C106—C1071.494 (6)
C29—H290.9300C107—C1081.381 (6)
C30—C311.311 (6)C107—C1121.405 (6)
C30—H300.9300C108—C1091.403 (7)
C31—C321.492 (6)C108—H1080.9300
C32—C331.343 (6)C109—C1101.397 (7)
C32—N51.356 (4)C109—H1090.9300
C33—C341.415 (6)C110—C1111.368 (6)
C33—H330.9300C110—H1100.9300
C34—N61.314 (5)C111—C1121.382 (6)
C34—C351.501 (6)C111—H1110.9300
C35—C361.393 (7)C112—H1120.9300
C35—C401.398 (6)C113—C1141.505 (7)
C36—C371.372 (7)C113—H11A0.9600
C36—H360.9300C113—H11B0.9600
C37—C381.402 (7)C113—H11C0.9600
C37—H370.9300C114—N171.155 (5)
C38—C391.390 (7)C115—C1161.444 (6)
C38—H380.9300C115—H11D0.9600
C39—C401.389 (7)C115—H11E0.9600
C39—H390.9300C115—H11F0.9600
C40—H400.9300C116—N181.195 (4)
C41—C421.380 (6)C117—C1181.466 (6)
C41—C471.387 (6)C117—H11G0.9600
C41—H410.9300C117—H11H0.9600
C42—C431.364 (7)C117—H11I0.9600
C42—H420.9300C118—N191.159 (4)
C43—C451.372 (7)C119—C1201.487 (7)
C43—C441.498 (7)C119—H11J0.9600
C44—H44A0.9600C119—H11K0.9600
C44—H44B0.9600C119—H11L0.9600
C44—H44C0.9600C120—N201.141 (5)
C45—C461.391 (7)C121—C1221.474 (6)
C45—H450.9300C121—H12A0.9600
C46—C471.387 (6)C121—H12B0.9600
C46—H460.9300C121—H12C0.9600
C47—C481.513 (7)C122—N211.169 (5)
C48—C491.342 (7)C123—C1241.469 (7)
C48—N71.346 (5)C123—H12D0.9600
C49—C501.385 (7)C123—H12E0.9600
C49—H490.9300C123—H12F0.9600
C50—N81.347 (5)C124—N221.138 (5)
C50—C511.474 (6)C125—C1261.479 (7)
C51—C521.402 (6)C125—H12G0.9600
C51—C561.411 (6)C125—H12H0.9600
C52—C531.393 (7)C125—H12I0.9600
C52—H52A0.9300C126—N231.144 (5)
C53—C541.389 (6)C127—C1281.502 (6)
C53—H53A0.9300C127—H12J0.9600
C54—C551.446 (6)C127—H12K0.9600
C54—H54A0.9300C127—H12L0.9600
C55—C561.410 (6)C128—N241.150 (5)
C55—H55A0.9300N1—Pd12.025 (4)
C56—H56A0.9300N2—Pd11.992 (4)
C57—N111.331 (4)N3—Pd22.011 (3)
C57—C581.420 (6)N4—Pd22.026 (4)
C57—H570.9300N5—N61.365 (6)
C58—C591.354 (6)N5—Pd12.000 (4)
C58—H580.9300N6—Pd21.995 (4)
C59—C611.391 (5)N7—N81.367 (6)
C59—C601.494 (6)N7—Pd12.018 (4)
C60—H60A0.9600N8—Pd22.032 (4)
C60—H60B0.9600N9—Pd31.986 (4)
C60—H60C0.9600N10—Pd31.988 (4)
C61—C621.354 (6)N11—Pd42.000 (4)
C61—H610.9300N12—Pd42.025 (4)
C62—N111.398 (4)N13—N141.394 (6)
C62—C631.487 (6)N13—Pd32.021 (4)
C63—N121.331 (5)N14—Pd41.984 (4)
C63—C641.366 (7)N15—N161.329 (6)
C64—C651.438 (7)N15—Pd32.021 (4)
C64—H640.9300N16—Pd42.028 (4)
C65—C671.396 (8)O1—H1D0.8500
C65—C661.538 (7)O1—H1C0.8500
C66—H66A0.9600O2—H2E0.8500
C66—H66B0.9600O2—H2F0.8500
C66—H66C0.9600O3—H3D0.8500
C67—C681.312 (7)O3—H3C0.8499
C67—H670.9300Pd1—Pd23.0296 (5)
C68—N121.374 (5)Pd3—Pd42.9851 (5)
F13—B1—F11111.3 (4)C73—C74—C75121.0 (4)
F13—B1—F14112.8 (3)C76—C75—N10121.2 (4)
F11—B1—F14111.4 (4)C76—C75—C74125.7 (4)
F13—B1—F12110.0 (4)N10—C75—C74112.8 (4)
F11—B1—F12107.2 (3)C75—C76—C77121.5 (4)
F14—B1—F12103.8 (4)C75—C76—H76119.2
F23—B2—F22108.8 (4)C77—C76—H76119.2
F23—B2—F21113.1 (4)C79—C77—C76116.9 (5)
F22—B2—F21106.6 (4)C79—C77—C78121.6 (5)
F23—B2—F24112.4 (5)C76—C77—C78121.0 (4)
F22—B2—F24109.3 (4)C77—C78—H78A109.5
F21—B2—F24106.5 (4)C77—C78—H78B109.5
F31—B3—F34109.5 (4)H78A—C78—H78B109.5
F31—B3—F33110.6 (4)C77—C78—H78C109.5
F34—B3—F33108.0 (4)H78A—C78—H78C109.5
F31—B3—F32113.8 (4)H78B—C78—H78C109.5
F34—B3—F32109.4 (4)C77—C79—C80119.4 (5)
F33—B3—F32105.3 (4)C77—C79—H79120.3
F41—B4—F44111.5 (5)C80—C79—H79120.3
F41—B4—F42109.4 (4)N10—C80—C79124.6 (5)
F44—B4—F42106.7 (3)N10—C80—H80117.7
F41—B4—F43109.3 (3)C79—C80—H80117.7
F44—B4—F43112.1 (4)C82—C81—C87120.0 (4)
F42—B4—F43107.7 (5)C82—C81—H81120.0
N1—C1—C2125.4 (4)C87—C81—H81120.0
N1—C1—H1117.3C81—C82—C83120.0 (4)
C2—C1—H1117.3C81—C82—H82120.0
C1—C2—C3118.3 (5)C83—C82—H82120.0
C1—C2—H2120.8C85—C83—C82120.0 (4)
C3—C2—H2120.8C85—C83—C84119.5 (4)
C5—C3—C2117.4 (5)C82—C83—C84120.5 (4)
C5—C3—C4119.0 (5)C83—C84—H84A109.5
C2—C3—C4123.7 (4)C83—C84—H84B109.5
C3—C4—H4B109.5H84A—C84—H84B109.5
C3—C4—H4C109.5C83—C84—H84C109.5
H4B—C4—H4C109.5H84A—C84—H84C109.5
C3—C4—H4A109.5H84B—C84—H84C109.5
H4B—C4—H4A109.5C83—C85—C86120.0 (4)
H4C—C4—H4A109.5C83—C85—H85120.0
C3—C5—C6120.7 (5)C86—C85—H85120.0
C3—C5—H5119.6C87—C86—C85120.0 (5)
C6—C5—H5119.6C87—C86—H86120.0
C5—C6—N1120.8 (4)C85—C86—H86120.0
C5—C6—C7124.7 (4)C81—C87—C86120.0 (5)
N1—C6—C7114.5 (4)C81—C87—C88123.6 (4)
N2—C7—C8124.7 (4)C86—C87—C88116.4 (5)
N2—C7—C6113.7 (4)N13—C88—C89107.0 (4)
C8—C7—C6121.4 (4)N13—C88—C87121.6 (4)
C7—C8—C9118.4 (5)C89—C88—C87131.4 (4)
C7—C8—H8120.8C90—C89—C88108.4 (5)
C9—C8—H8120.8C90—C89—H89125.8
C11—C9—C8116.0 (5)C88—C89—H89125.8
C11—C9—C10124.7 (5)N14—C90—C89109.0 (5)
C8—C9—C10119.2 (5)N14—C90—C91122.8 (4)
C9—C10—H10A109.5C89—C90—C91128.2 (5)
C9—C10—H10B109.5C92—C91—C96119.8 (5)
H10A—C10—H10B109.5C92—C91—C90118.5 (5)
C9—C10—H10C109.5C96—C91—C90121.7 (5)
H10A—C10—H10C109.5C93—C92—C91120.2 (5)
H10B—C10—H10C109.5C93—C92—H92119.9
C9—C11—C12121.6 (5)C91—C92—H92119.9
C9—C11—H11119.2C92—C93—C94120.3 (5)
C12—C11—H11119.2C92—C93—H93119.8
N2—C12—C11122.6 (4)C94—C93—H93119.8
N2—C12—H12118.7C95—C94—C93119.4 (5)
C11—C12—H12118.7C95—C94—H94120.3
N3—C13—C14120.6 (4)C93—C94—H94120.3
N3—C13—H13119.7C96—C95—C94120.5 (4)
C14—C13—H13119.7C96—C95—H95119.7
C13—C14—C15120.4 (5)C94—C95—H95119.7
C13—C14—H14119.8C95—C96—C91119.7 (5)
C15—C14—H14119.8C95—C96—H96120.1
C17—C15—C14119.7 (5)C91—C96—H96120.1
C17—C15—C16118.8 (6)C98—C97—C103120.5 (6)
C14—C15—C16119.6 (5)C98—C97—H97119.8
C15—C16—H16A109.5C103—C97—H97119.8
C15—C16—H16B109.5C97—C98—C99119.4 (5)
H16A—C16—H16B109.5C97—C98—H98120.3
C15—C16—H16C109.5C99—C98—H98120.3
H16A—C16—H16C109.5C101—C99—C98120.0 (4)
H16B—C16—H16C109.5C101—C99—C100120.6 (5)
C15—C17—C18118.7 (5)C98—C99—C100118.5 (4)
C15—C17—H17120.7C99—C100—H10D109.5
C18—C17—H17120.7C99—C100—H10E109.5
N3—C18—C17121.1 (4)H10D—C100—H10E109.5
N3—C18—C19115.1 (4)C99—C100—H10F109.5
C17—C18—C19123.7 (5)H10D—C100—H10F109.5
N4—C19—C20119.4 (4)H10E—C100—H10F109.5
N4—C19—C18116.8 (4)C99—C101—C102121.1 (5)
C20—C19—C18123.8 (4)C99—C101—H101119.4
C19—C20—C21119.3 (4)C102—C101—H101119.4
C19—C20—H20120.3C101—C102—C103119.0 (5)
C21—C20—H20120.3C101—C102—H102120.5
C23—C21—C20116.9 (4)C103—C102—H102120.5
C23—C21—C22124.9 (4)C97—C103—C102119.9 (4)
C20—C21—C22118.2 (4)C97—C103—C104118.7 (4)
C21—C22—H22A109.5C102—C103—C104121.2 (4)
C21—C22—H22B109.5N16—C104—C105108.4 (4)
H22A—C22—H22B109.5N16—C104—C103125.3 (4)
C21—C22—H22C109.5C105—C104—C103126.3 (4)
H22A—C22—H22C109.5C104—C105—C106107.6 (5)
H22B—C22—H22C109.5C104—C105—H105126.2
C21—C23—C24123.2 (5)C106—C105—H105126.2
C21—C23—H23118.4N15—C106—C105105.2 (4)
C24—C23—H23118.4N15—C106—C107127.8 (4)
N4—C24—C23120.5 (4)C105—C106—C107126.9 (4)
N4—C24—H24119.8C108—C107—C112119.4 (4)
C23—C24—H24119.8C108—C107—C106118.8 (4)
C31—C25—C26121.4 (4)C112—C107—C106121.7 (4)
C31—C25—H25119.3C107—C108—C109121.2 (4)
C26—C25—H25119.3C107—C108—H108119.4
C25—C26—C27119.1 (4)C109—C108—H108119.4
C25—C26—H26120.5C110—C109—C108117.8 (4)
C27—C26—H26120.5C110—C109—H109121.1
C29—C27—C26117.4 (4)C108—C109—H109121.1
C29—C27—C28120.1 (4)C111—C110—C109121.5 (4)
C26—C27—C28121.8 (4)C111—C110—H110119.2
C27—C28—H28A109.5C109—C110—H110119.2
C27—C28—H28B109.5C110—C111—C112120.4 (4)
H28A—C28—H28B109.5C110—C111—H111119.8
C27—C28—H28C109.5C112—C111—H111119.8
H28A—C28—H28C109.5C111—C112—C107119.7 (4)
H28B—C28—H28C109.5C111—C112—H112120.2
C27—C29—C30121.6 (5)C107—C112—H112120.2
C27—C29—H29119.2C114—C113—H11A109.5
C30—C29—H29119.2C114—C113—H11B109.5
C31—C30—C29121.9 (5)H11A—C113—H11B109.5
C31—C30—H30119.0C114—C113—H11C109.5
C29—C30—H30119.0H11A—C113—H11C109.5
C30—C31—C25118.6 (4)H11B—C113—H11C109.5
C30—C31—C32120.7 (4)N17—C114—C113176.7 (5)
C25—C31—C32120.5 (4)C116—C115—H11D109.5
C33—C32—N5109.2 (3)C116—C115—H11E109.5
C33—C32—C31127.8 (4)H11D—C115—H11E109.5
N5—C32—C31123.0 (4)C116—C115—H11F109.5
C32—C33—C34105.2 (4)H11D—C115—H11F109.5
C32—C33—H33127.4H11E—C115—H11F109.5
C34—C33—H33127.4N18—C116—C115173.9 (4)
N6—C34—C33109.5 (4)C118—C117—H11G109.5
N6—C34—C35122.4 (3)C118—C117—H11H109.5
C33—C34—C35128.0 (4)H11G—C117—H11H109.5
C36—C35—C40118.7 (4)C118—C117—H11I109.5
C36—C35—C34119.0 (4)H11G—C117—H11I109.5
C40—C35—C34122.2 (4)H11H—C117—H11I109.5
C37—C36—C35120.8 (5)N19—C118—C117179.0 (6)
C37—C36—H36119.6C120—C119—H11J109.5
C35—C36—H36119.6C120—C119—H11K109.5
C36—C37—C38120.2 (5)H11J—C119—H11K109.5
C36—C37—H37119.9C120—C119—H11L109.5
C38—C37—H37119.9H11J—C119—H11L109.5
C39—C38—C37119.8 (5)H11K—C119—H11L109.5
C39—C38—H38120.1N20—C120—C119179.0 (6)
C37—C38—H38120.1C122—C121—H12A109.5
C40—C39—C38119.4 (5)C122—C121—H12B109.5
C40—C39—H39120.3H12A—C121—H12B109.5
C38—C39—H39120.3C122—C121—H12C109.5
C39—C40—C35121.0 (4)H12A—C121—H12C109.5
C39—C40—H40119.5H12B—C121—H12C109.5
C35—C40—H40119.5N21—C122—C121178.5 (5)
C42—C41—C47119.5 (4)C124—C123—H12D109.5
C42—C41—H41120.3C124—C123—H12E109.5
C47—C41—H41120.3H12D—C123—H12E109.5
C43—C42—C41119.0 (4)C124—C123—H12F109.5
C43—C42—H42120.5H12D—C123—H12F109.5
C41—C42—H42120.5H12E—C123—H12F109.5
C42—C43—C45123.2 (5)N22—C124—C123175.5 (5)
C42—C43—C44117.3 (5)C126—C125—H12G109.5
C45—C43—C44118.7 (5)C126—C125—H12H109.5
C43—C44—H44A109.5H12G—C125—H12H109.5
C43—C44—H44B109.5C126—C125—H12I109.5
H44A—C44—H44B109.5H12G—C125—H12I109.5
C43—C44—H44C109.5H12H—C125—H12I109.5
H44A—C44—H44C109.5N23—C126—C125178.6 (5)
H44B—C44—H44C109.5C128—C127—H12J109.5
C43—C45—C46117.9 (5)C128—C127—H12K109.5
C43—C45—H45121.1H12J—C127—H12K109.5
C46—C45—H45121.1C128—C127—H12L109.5
C47—C46—C45119.9 (4)H12J—C127—H12L109.5
C47—C46—H46120.1H12K—C127—H12L109.5
C45—C46—H46120.1N24—C128—C127177.7 (5)
C41—C47—C46120.5 (4)C1—N1—C6117.1 (3)
C41—C47—C48114.8 (4)C1—N1—Pd1128.8 (2)
C46—C47—C48124.7 (4)C6—N1—Pd1114.0 (2)
C49—C48—N7111.8 (4)C12—N2—C7116.6 (3)
C49—C48—C47126.1 (4)C12—N2—Pd1126.6 (2)
N7—C48—C47122.1 (4)C7—N2—Pd1116.7 (2)
C48—C49—C50105.5 (5)C13—N3—C18119.3 (3)
C48—C49—H49127.2C13—N3—Pd2126.2 (2)
C50—C49—H49127.2C18—N3—Pd2114.5 (2)
N8—C50—C49107.6 (4)C24—N4—C19120.6 (3)
N8—C50—C51125.1 (4)C24—N4—Pd2126.7 (2)
C49—C50—C51127.2 (4)C19—N4—Pd2112.7 (2)
C52—C51—C56117.7 (4)C32—N5—N6108.5 (3)
C52—C51—C50118.8 (4)C32—N5—Pd1136.7 (3)
C56—C51—C50123.5 (4)N6—N5—Pd1114.7 (3)
C53—C52—C51121.4 (4)C34—N6—N5107.6 (3)
C53—C52—H52A119.3C34—N6—Pd2137.6 (3)
C51—C52—H52A119.3N5—N6—Pd2114.6 (3)
C54—C53—C52121.0 (4)C48—N7—N8105.2 (3)
C54—C53—H53A119.5C48—N7—Pd1137.9 (3)
C52—C53—H53A119.5N8—N7—Pd1115.7 (3)
C53—C54—C55119.5 (4)C50—N8—N7109.6 (3)
C53—C54—H54A120.2C50—N8—Pd2136.5 (3)
C55—C54—H54A120.2N7—N8—Pd2112.8 (3)
C56—C55—C54117.5 (4)C74—N9—C69117.9 (3)
C56—C55—H55A121.3C74—N9—Pd3116.5 (2)
C54—C55—H55A121.3C69—N9—Pd3125.5 (2)
C55—C56—C51122.4 (4)C80—N10—C75116.3 (3)
C55—C56—H56A118.8C80—N10—Pd3128.8 (3)
C51—C56—H56A118.8C75—N10—Pd3114.8 (2)
N11—C57—C58119.2 (4)C57—N11—C62119.3 (3)
N11—C57—H57120.4C57—N11—Pd4125.8 (3)
C58—C57—H57120.4C62—N11—Pd4114.8 (2)
C59—C58—C57122.2 (4)C63—N12—C68117.5 (3)
C59—C58—H58118.9C63—N12—Pd4115.4 (2)
C57—C58—H58118.9C68—N12—Pd4126.5 (2)
C58—C59—C61117.0 (4)C88—N13—N14107.9 (3)
C58—C59—C60124.4 (4)C88—N13—Pd3139.3 (2)
C61—C59—C60118.5 (3)N14—N13—Pd3112.8 (3)
C59—C60—H60A109.5C90—N14—N13107.7 (3)
C59—C60—H60B109.5C90—N14—Pd4138.2 (3)
H60A—C60—H60B109.5N13—N14—Pd4114.0 (3)
C59—C60—H60C109.5N16—N15—C106111.5 (3)
H60A—C60—H60C109.5N16—N15—Pd3113.7 (3)
H60B—C60—H60C109.5C106—N15—Pd3134.2 (3)
C62—C61—C59121.2 (3)N15—N16—C104107.2 (3)
C62—C61—H61119.4N15—N16—Pd4114.5 (3)
C59—C61—H61119.4C104—N16—Pd4136.1 (3)
C61—C62—N11120.9 (3)H1D—O1—H1C109.5
C61—C62—C63125.5 (4)H2E—O2—H2F109.5
N11—C62—C63113.2 (4)H3D—O3—H3C109.5
N12—C63—C64122.8 (4)N2—Pd1—N596.55 (15)
N12—C63—C62115.3 (4)N2—Pd1—N7173.99 (14)
C64—C63—C62121.8 (4)N5—Pd1—N785.25 (16)
C63—C64—C65118.9 (5)N2—Pd1—N180.86 (14)
C63—C64—H64120.5N5—Pd1—N1176.41 (14)
C65—C64—H64120.5N7—Pd1—N197.08 (15)
C67—C65—C64116.2 (5)N2—Pd1—Pd2110.21 (10)
C67—C65—C66122.3 (5)N5—Pd1—Pd265.26 (11)
C64—C65—C66121.5 (5)N7—Pd1—Pd265.32 (12)
C65—C66—H66A109.5N1—Pd1—Pd2113.21 (10)
C65—C66—H66B109.5N6—Pd2—N3175.58 (17)
H66A—C66—H66B109.5N6—Pd2—N495.42 (16)
C65—C66—H66C109.5N3—Pd2—N480.70 (14)
H66A—C66—H66C109.5N6—Pd2—N886.32 (17)
H66B—C66—H66C109.5N3—Pd2—N897.39 (16)
C68—C67—C65120.8 (5)N4—Pd2—N8175.13 (16)
C68—C67—H67119.6N6—Pd2—Pd165.48 (12)
C65—C67—H67119.6N3—Pd2—Pd1113.79 (10)
C67—C68—N12123.6 (5)N4—Pd2—Pd1110.41 (9)
C67—C68—H68118.2N8—Pd2—Pd166.18 (12)
N12—C68—H68118.2N9—Pd3—N1081.11 (16)
N9—C69—C70120.8 (4)N9—Pd3—N1596.34 (17)
N9—C69—H69119.6N10—Pd3—N15175.95 (18)
C70—C69—H69119.6N9—Pd3—N13173.97 (17)
C69—C70—C71121.7 (5)N10—Pd3—N1396.58 (17)
C69—C70—H70119.1N15—Pd3—N1385.65 (17)
C71—C70—H70119.1N9—Pd3—Pd4109.37 (12)
C70—C71—C73116.8 (5)N10—Pd3—Pd4111.65 (12)
C70—C71—C72121.9 (5)N15—Pd3—Pd466.14 (11)
C73—C71—C72120.8 (5)N13—Pd3—Pd466.22 (10)
C71—C72—H72A109.5N14—Pd4—N11173.98 (16)
C71—C72—H72B109.5N14—Pd4—N1296.01 (15)
H72A—C72—H72B109.5N11—Pd4—N1280.94 (15)
C71—C72—H72C109.5N14—Pd4—N1685.93 (16)
H72A—C72—H72C109.5N11—Pd4—N1696.78 (16)
H72B—C72—H72C109.5N12—Pd4—N16175.73 (16)
C71—C73—C74118.2 (5)N14—Pd4—Pd366.95 (12)
C71—C73—H73120.9N11—Pd4—Pd3109.26 (11)
C74—C73—H73120.9N12—Pd4—Pd3111.70 (11)
N9—C74—C73124.1 (4)N16—Pd4—Pd365.54 (14)
N9—C74—C75114.8 (4)
Hydrogen-bond geometry (Å, º) top
D—H···AD—HH···AD···AD—H···A
O1—H1D···F310.852.162.825 (10)135
O2—H2F···O3i0.852.112.752 (10)132
O2—H2E···O3ii0.852.132.752 (10)130
C5—H5···F11iii0.932.343.149 (5)146
C11—H11···F31iv0.932.453.149 (5)132
C127—H12J···F110.962.513.300 (5)140
C127—H12J···F120.962.553.361 (5)143
C14—H14···F32v0.932.263.100 (5)151
C16—H16B···F32v0.962.323.199 (6)153
C16—H16C···N22iii0.962.303.094 (6)139
C17—H17···F22iv0.932.233.129 (5)163
C46—H46···N10.932.603.465 (4)155
C53—H53A···F31vi0.932.553.364 (4)147
C56—H56A···N30.932.533.426 (4)162
C67—H67···F430.932.243.011 (5)140
C69—H69···N150.932.603.127 (5)116
C73—H73···F120.932.333.209 (5)157
C79—H79···F420.932.463.231 (4)140
C98—H98···F340.932.493.223 (5)136
C102—H102···N110.932.603.508 (5)165
Symmetry codes: (i) x+1, y+2, z+1; (ii) x+1, y, z; (iii) x1, y, z; (iv) x, y1/2, z+1/2; (v) x, y+1, z+1; (vi) x, y1, z.
 

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