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The asymmetric unit of the title compound, [FePd(C5H5)(C11H15NO)Cl(C18H15P)]·CH2Cl2, contains two mol­ecular palladium complexes and two dichloromethane solvent molecules. The Pd atoms have approximately square planar configurations. Inter­molecular O—H...Cl hydrogen bonds stabilize the crystal structure.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536806048471/hg2115sup1.cif
Contains datablocks global, I

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S1600536806048471/hg2115Isup2.hkl
Contains datablock I

CCDC reference: 629899

Key indicators

  • Single-crystal X-ray study
  • T = 293 K
  • Mean [sigma](C-C) = 0.011 Å
  • R factor = 0.062
  • wR factor = 0.146
  • Data-to-parameter ratio = 15.8

checkCIF/PLATON results

No syntax errors found



Alert level C PLAT342_ALERT_3_C Low Bond Precision on C-C bonds (x 1000) Ang ... 11
Alert level G REFLT03_ALERT_4_G Please check that the estimate of the number of Friedel pairs is correct. If it is not, please give the correct count in the _publ_section_exptl_refinement section of the submitted CIF. From the CIF: _diffrn_reflns_theta_max 26.00 From the CIF: _reflns_number_total 12232 Count of symmetry unique reflns 7115 Completeness (_total/calc) 171.92% TEST3: Check Friedels for noncentro structure Estimate of Friedel pairs measured 5117 Fraction of Friedel pairs measured 0.719 Are heavy atom types Z>Si present yes PLAT199_ALERT_1_G Check the Reported _cell_measurement_temperature 293 K PLAT200_ALERT_1_G Check the Reported _diffrn_ambient_temperature . 293 K PLAT791_ALERT_1_G Confirm the Absolute Configuration of C12 = . R PLAT791_ALERT_1_G Confirm the Absolute Configuration of C47 = . R
0 ALERT level A = In general: serious problem 0 ALERT level B = Potentially serious problem 1 ALERT level C = Check and explain 5 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 1 ALERT type 4 Improvement, methodology, query or suggestion 0 ALERT type 5 Informative message, check

Computing details top

Data collection: SMART (Bruker, 1998); cell refinement: SMART; data reduction: SAINT (Bruker, 1998); program(s) used to solve structure: SHELXTL (Bruker, 1998); program(s) used to refine structure: SHELXTL; molecular graphics: SHELXTL; software used to prepare material for publication: SHELXTL.

Chloro{1-[(1-hydroxymethyl-2-methylpropyl)iminomethyl]ferrocenyl- κ2C,N}(triphenylphosphine-κP)palladium(II) dichloromethane solvate top
Crystal data top
[FePdCl(C18H15P)(C5H5)(C11H15NO)]·CH2Cl2F(000) = 1600
Mr = 787.23Dx = 1.473 Mg m3
Monoclinic, P21Melting point: 571(2) K
Hall symbol: P 2ybMo Kα radiation, λ = 0.71073 Å
a = 10.229 (3) ÅCell parameters from 250 reflections
b = 32.4690 (18) Åθ = 2–25.2°
c = 10.6860 (16) ŵ = 1.21 mm1
β = 90.130 (13)°T = 293 K
V = 3549.1 (12) Å3Block, orange
Z = 40.32 × 0.25 × 0.22 mm
Data collection top
Bruker SMART APEX CCD area-detector
diffractometer
12232 independent reflections
Radiation source: sealed tube10975 reflections with I > 2σ(I)
Graphite monochromatorRint = 0.033
φ and ω scansθmax = 26.0°, θmin = 1.3°
Absorption correction: multi-scan
(SADABS; Sheldrick, 1996)
h = 1212
Tmin = 0.70, Tmax = 0.77k = 3940
18654 measured reflectionsl = 1313
Refinement top
Refinement on F2Secondary atom site location: difference Fourier map
Least-squares matrix: fullHydrogen site location: inferred from neighbouring sites
R[F2 > 2σ(F2)] = 0.062H atoms treated by a mixture of independent and constrained refinement
wR(F2) = 0.146 w = 1/[σ2(Fo2) + (0.09P)2 + 1.99P]
where P = (Fo2 + 2Fc2)/3
S = 1.07(Δ/σ)max < 0.001
12232 reflectionsΔρmax = 0.44 e Å3
773 parametersΔρmin = 0.96 e Å3
1 restraintAbsolute structure: Flack (1983)
Primary atom site location: structure-invariant direct methodsAbsolute structure parameter: 0.05 (3)
Special details top

Experimental. IR (KBr, ν, cm-1): 3452, 3397, 3055, 2959, 2868, 1597, 1435, 1387, 1185, 1097, 819; 1H NMR (CDCl3): δ 8.15 (s, 1H), 7.26–7.79 (m, 15H), 4.02–4.40 (m, 4H), 3.93 (s, 5H), 3.90–3.91 (m, 1H), 3.85 (m, 1H), 1.60 (s, 2H), 1.06 (d, 3H, J = 6.4 Hz), 1.02 (d, 3H, J = 6.2 Hz); analysis calculated for C35H37Cl3FeNOPPd: C 53.37, H 4.70, N 1.78%; found: C 53.68, H 4.70, N 1.79%.

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*/Ueq
C10.5560 (8)0.1052 (2)1.2238 (8)0.0332 (17)
H10.59540.08651.16270.040*
C20.4557 (8)0.1327 (2)1.2034 (8)0.0322 (17)
H20.41220.13651.12240.039*
C30.4195 (7)0.1513 (3)1.3073 (8)0.0347 (18)
H30.34660.17071.31650.042*
C40.5117 (7)0.1391 (3)1.4044 (8)0.0327 (17)
H40.51110.14821.49180.039*
C50.5918 (7)0.1099 (3)1.3543 (8)0.0312 (16)
H50.66150.09511.39820.037*
C60.6600 (7)0.2075 (3)1.1253 (7)0.0328 (17)
C70.6318 (7)0.2274 (3)1.2434 (8)0.0323 (17)
H70.56070.24721.25530.039*
C80.7162 (7)0.2160 (3)1.3350 (8)0.0347 (18)
H80.71480.22551.42210.042*
C90.8016 (8)0.1841 (3)1.2835 (7)0.0319 (16)
H90.87060.16911.32810.038*
C100.7663 (7)0.1798 (3)1.1525 (7)0.0318 (16)
C110.8080 (7)0.1535 (3)1.0573 (7)0.0316 (16)
H110.87790.13561.06990.038*
C120.7893 (7)0.1268 (2)0.8520 (7)0.0311 (16)
H120.87330.11470.87660.037*
C130.6927 (8)0.0925 (3)0.8417 (8)0.0369 (18)
H13A0.60680.10430.82770.044*
H13B0.71430.07610.76860.044*
C140.8097 (8)0.1485 (2)0.7240 (8)0.0328 (17)
H140.72510.15350.68360.039*
C150.8960 (8)0.1201 (2)0.6400 (10)0.040 (2)
H15A0.89970.13120.55680.061*
H15B0.85870.09300.63740.061*
H15C0.98280.11860.67420.061*
C160.8839 (7)0.1908 (2)0.7458 (8)0.0329 (18)
H16A0.87550.19890.83180.049*
H16B0.84640.21160.69300.049*
H16C0.97480.18750.72570.049*
C170.5100 (8)0.2973 (3)1.0716 (7)0.038 (2)
C180.6378 (8)0.3129 (2)1.0732 (7)0.0328 (17)
H180.69870.30401.01460.039*
C190.6733 (8)0.3422 (2)1.1642 (8)0.0333 (17)
H190.75810.35251.16770.040*
C200.5793 (7)0.3554 (2)1.2486 (7)0.0270 (14)
H200.60150.37421.31090.032*
C210.4550 (7)0.3410 (2)1.2403 (7)0.0311 (16)
H210.39300.35021.29740.037*
C220.4170 (8)0.3122 (3)1.1468 (8)0.0347 (17)
H220.33040.30401.13820.042*
C230.3012 (8)0.2503 (3)0.9544 (8)0.0372 (18)
C240.2566 (8)0.2260 (3)1.0508 (8)0.0383 (18)
H240.31620.21491.10720.046*
C250.1267 (7)0.2180 (3)1.0653 (8)0.0338 (17)
H250.09980.20071.12970.041*
C260.0369 (8)0.2346 (3)0.9887 (8)0.0371 (18)
H260.05160.22931.00030.045*
C270.0792 (8)0.2600 (2)0.8907 (7)0.0345 (17)
H270.01930.27170.83550.041*
C280.2155 (8)0.2678 (3)0.8773 (8)0.0352 (18)
H280.24470.28520.81410.042*
C290.5076 (7)0.2914 (2)0.8066 (7)0.0267 (15)
C300.5797 (7)0.2758 (3)0.7062 (7)0.0311 (16)
H300.61160.24900.70680.037*
C310.6020 (8)0.3023 (2)0.6041 (8)0.0352 (18)
H310.65190.29250.53790.042*
C320.5545 (7)0.3418 (2)0.5965 (8)0.0308 (16)
H320.56840.35840.52690.037*
C330.4843 (8)0.3552 (2)0.6996 (8)0.0326 (17)
H330.44820.38150.69830.039*
C340.4662 (7)0.3310 (2)0.8038 (7)0.0264 (15)
H340.42480.34210.87360.032*
C350.2376 (8)0.2303 (3)0.5591 (9)0.0389 (19)
H35A0.19850.23440.64070.047*
H35B0.32170.21710.57170.047*
C360.9275 (8)0.0438 (2)1.3174 (8)0.0350 (18)
H360.85980.02301.33260.042*
C370.9498 (7)0.0662 (2)1.2020 (8)0.0321 (17)
H370.90190.06261.12320.039*
C381.0599 (8)0.0915 (3)1.2209 (8)0.0369 (19)
H381.09970.10971.15840.044*
C391.0946 (8)0.0889 (3)1.3438 (8)0.0370 (18)
H391.16770.10421.38070.044*
C401.0237 (8)0.0593 (2)1.4079 (8)0.0342 (17)
H401.03250.05151.49610.041*
C411.1482 (8)0.0117 (3)1.1236 (8)0.0372 (18)
C421.1429 (7)0.0259 (2)1.2511 (7)0.0312 (16)
H421.07700.04561.27960.037*
C431.2423 (7)0.0116 (2)1.3297 (7)0.0314 (16)
H431.26020.01891.41710.038*
C441.3048 (8)0.0205 (3)1.2518 (8)0.0349 (17)
H441.37520.03891.27920.042*
C451.2530 (8)0.0193 (2)1.1351 (8)0.0328 (17)
C461.2714 (7)0.0451 (2)1.0266 (7)0.0288 (15)
H461.33860.06431.02350.035*
C471.2055 (7)0.0634 (2)0.8159 (7)0.0300 (15)
H471.13260.05530.76160.036*
C481.1894 (7)0.1117 (2)0.8463 (7)0.0302 (16)
H48A1.18800.12680.76800.036*
H48B1.10580.11600.88700.036*
C491.3342 (7)0.0522 (2)0.7477 (8)0.0321 (17)
H491.40900.05820.80220.038*
C501.3257 (7)0.0051 (2)0.7242 (8)0.0320 (16)
H50A1.37210.00920.78910.048*
H50B1.36410.00130.64460.048*
H50C1.23580.00330.72420.048*
C511.3468 (8)0.0769 (2)0.6247 (8)0.0339 (17)
H51A1.26280.08770.60150.051*
H51B1.37810.05910.55960.051*
H51C1.40730.09910.63650.051*
C520.7685 (8)0.0594 (3)0.9988 (8)0.0350 (17)
C530.7330 (8)0.0295 (2)1.0908 (7)0.0320 (16)
H530.79590.01541.13670.038*
C540.5991 (7)0.0224 (2)1.1091 (7)0.0312 (16)
H540.57290.00221.16550.037*
C550.5048 (8)0.0448 (2)1.0453 (7)0.0300 (15)
H550.41670.04131.06380.036*
C560.5426 (8)0.0721 (2)0.9546 (7)0.0310 (16)
H560.47900.08590.90860.037*
C570.6740 (8)0.0795 (3)0.9297 (8)0.0359 (18)
H570.69780.09790.86700.043*
C580.9875 (5)0.10224 (16)1.1058 (5)0.0352 (18)
C590.9027 (4)0.11473 (17)1.2000 (5)0.0387 (19)
H590.81750.10481.20170.046*
C600.9454 (4)0.14206 (17)1.2915 (4)0.0405 (19)
H600.88860.15041.35450.049*
C611.0728 (4)0.15690 (16)1.2889 (5)0.0356 (18)
H611.10130.17521.35010.043*
C621.1576 (4)0.14442 (16)1.1947 (5)0.0337 (17)
H621.24280.15441.19300.040*
C631.1149 (4)0.11709 (17)1.1032 (5)0.042 (2)
H631.17160.10871.04020.050*
C640.9693 (8)0.0983 (3)0.8429 (8)0.0351 (17)
C651.0253 (8)0.0860 (3)0.7323 (8)0.0374 (18)
H651.05330.05890.72360.045*
C661.0402 (8)0.1119 (2)0.6381 (9)0.0374 (18)
H661.08020.10220.56570.045*
C670.9997 (8)0.1526 (3)0.6409 (8)0.0348 (18)
H671.00710.16900.57000.042*
C680.9494 (8)0.1680 (3)0.7473 (8)0.0357 (18)
H680.93200.19600.75520.043*
C690.9236 (8)0.1404 (2)0.8474 (8)0.0314 (16)
H690.87670.14950.91650.038*
C700.7322 (9)0.0358 (3)0.5484 (9)0.0404 (19)
H70A0.81720.03150.51070.048*
H70B0.74280.03100.63750.048*
Cl10.48575 (17)0.18056 (6)0.76003 (18)0.0318 (4)
Cl20.14396 (16)0.19929 (7)0.47775 (18)0.0348 (4)
Cl30.2603 (2)0.27374 (7)0.4957 (2)0.0428 (5)
Cl40.9173 (2)0.01291 (7)0.7893 (2)0.0421 (5)
Cl50.6304 (2)0.00284 (6)0.4922 (2)0.0406 (5)
Cl60.7003 (2)0.08037 (7)0.5328 (2)0.0421 (5)
Fe10.61040 (10)0.16600 (3)1.26127 (11)0.0291 (2)
Fe21.11460 (11)0.03333 (4)1.25895 (12)0.0345 (3)
N10.7483 (6)0.1545 (2)0.9533 (6)0.0336 (14)
N21.1925 (6)0.0406 (2)0.9347 (6)0.0306 (14)
O10.6853 (5)0.06532 (18)0.9485 (5)0.0332 (12)
H1C0.716 (13)0.040 (4)0.923 (13)0.080*
O21.2859 (5)0.12768 (16)0.9209 (6)0.0345 (12)
H2C1.367 (13)0.121 (4)0.878 (13)0.080*
P10.4787 (2)0.25932 (6)0.9457 (2)0.0328 (4)
P20.94384 (19)0.06675 (7)0.9792 (2)0.0325 (4)
Pd10.59505 (5)0.201180 (16)0.95100 (5)0.03025 (14)
Pd21.05307 (6)0.006910 (18)0.96394 (6)0.03414 (15)
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
C10.032 (4)0.027 (4)0.040 (5)0.005 (3)0.012 (3)0.002 (3)
C20.034 (4)0.029 (4)0.033 (4)0.011 (3)0.002 (3)0.010 (3)
C30.027 (4)0.035 (4)0.042 (5)0.005 (3)0.009 (3)0.004 (4)
C40.032 (4)0.040 (4)0.026 (4)0.000 (3)0.003 (3)0.001 (3)
C50.025 (3)0.037 (4)0.032 (4)0.006 (3)0.003 (3)0.002 (3)
C60.027 (3)0.047 (5)0.025 (4)0.006 (3)0.002 (3)0.001 (3)
C70.031 (4)0.033 (4)0.033 (4)0.008 (3)0.002 (3)0.008 (3)
C80.032 (4)0.037 (4)0.036 (4)0.016 (3)0.005 (3)0.001 (3)
C90.037 (4)0.036 (4)0.023 (4)0.010 (3)0.003 (3)0.003 (3)
C100.024 (3)0.045 (4)0.026 (4)0.000 (3)0.001 (3)0.002 (3)
C110.026 (3)0.045 (4)0.024 (4)0.005 (3)0.002 (3)0.005 (3)
C120.028 (4)0.035 (4)0.029 (4)0.005 (3)0.001 (3)0.000 (3)
C130.040 (4)0.035 (4)0.036 (4)0.004 (3)0.009 (3)0.000 (3)
C140.033 (4)0.026 (4)0.039 (5)0.002 (3)0.006 (3)0.001 (3)
C150.031 (4)0.024 (4)0.066 (6)0.013 (3)0.008 (4)0.009 (4)
C160.021 (3)0.034 (4)0.044 (4)0.017 (3)0.004 (3)0.016 (3)
C170.041 (4)0.050 (5)0.023 (4)0.017 (4)0.019 (3)0.009 (3)
C180.041 (4)0.031 (4)0.027 (4)0.014 (3)0.002 (3)0.007 (3)
C190.035 (4)0.028 (4)0.038 (5)0.002 (3)0.001 (3)0.003 (3)
C200.025 (3)0.027 (4)0.030 (4)0.005 (3)0.002 (3)0.006 (3)
C210.030 (4)0.037 (4)0.026 (4)0.004 (3)0.009 (3)0.002 (3)
C220.032 (4)0.036 (4)0.037 (4)0.007 (3)0.013 (3)0.000 (3)
C230.026 (4)0.046 (5)0.039 (5)0.002 (3)0.002 (3)0.010 (4)
C240.044 (4)0.040 (5)0.031 (4)0.005 (4)0.001 (3)0.006 (4)
C250.026 (3)0.042 (4)0.034 (4)0.003 (3)0.005 (3)0.007 (3)
C260.042 (4)0.043 (5)0.027 (4)0.007 (3)0.003 (3)0.012 (3)
C270.046 (4)0.037 (4)0.021 (4)0.013 (3)0.007 (3)0.007 (3)
C280.033 (4)0.042 (5)0.031 (4)0.018 (3)0.000 (3)0.011 (3)
C290.035 (4)0.025 (3)0.020 (3)0.006 (3)0.008 (3)0.004 (3)
C300.033 (4)0.034 (4)0.027 (4)0.004 (3)0.010 (3)0.003 (3)
C310.035 (4)0.032 (4)0.038 (4)0.018 (3)0.007 (3)0.013 (3)
C320.029 (4)0.032 (4)0.032 (4)0.013 (3)0.000 (3)0.002 (3)
C330.033 (4)0.025 (4)0.039 (5)0.003 (3)0.002 (3)0.007 (3)
C340.028 (3)0.024 (3)0.027 (4)0.013 (3)0.004 (3)0.003 (3)
C350.036 (4)0.042 (5)0.039 (5)0.004 (3)0.002 (3)0.004 (4)
C360.035 (4)0.032 (4)0.038 (5)0.006 (3)0.002 (3)0.010 (3)
C370.025 (3)0.034 (4)0.037 (4)0.005 (3)0.010 (3)0.005 (3)
C380.040 (4)0.038 (5)0.032 (4)0.000 (3)0.019 (3)0.013 (4)
C390.036 (4)0.035 (4)0.041 (5)0.006 (3)0.003 (3)0.011 (4)
C400.040 (4)0.026 (4)0.036 (4)0.010 (3)0.007 (3)0.003 (3)
C410.050 (5)0.029 (4)0.032 (4)0.001 (3)0.002 (3)0.003 (3)
C420.035 (4)0.029 (4)0.030 (4)0.012 (3)0.000 (3)0.009 (3)
C430.040 (4)0.021 (3)0.033 (4)0.008 (3)0.007 (3)0.001 (3)
C440.037 (4)0.035 (4)0.033 (4)0.002 (3)0.016 (3)0.005 (3)
C450.036 (4)0.033 (4)0.029 (4)0.004 (3)0.007 (3)0.004 (3)
C460.036 (4)0.028 (4)0.023 (4)0.010 (3)0.003 (3)0.002 (3)
C470.030 (4)0.030 (4)0.030 (4)0.005 (3)0.008 (3)0.013 (3)
C480.035 (4)0.032 (4)0.023 (4)0.008 (3)0.002 (3)0.007 (3)
C490.028 (4)0.035 (4)0.034 (4)0.005 (3)0.008 (3)0.012 (3)
C500.032 (4)0.028 (4)0.036 (4)0.004 (3)0.001 (3)0.004 (3)
C510.043 (4)0.028 (4)0.030 (4)0.001 (3)0.013 (3)0.001 (3)
C520.042 (4)0.035 (4)0.028 (4)0.006 (3)0.005 (3)0.005 (3)
C530.038 (4)0.037 (4)0.021 (4)0.001 (3)0.001 (3)0.009 (3)
C540.032 (4)0.029 (4)0.032 (4)0.005 (3)0.001 (3)0.001 (3)
C550.034 (4)0.022 (3)0.033 (4)0.000 (3)0.005 (3)0.002 (3)
C560.039 (4)0.023 (4)0.031 (4)0.005 (3)0.000 (3)0.002 (3)
C570.039 (4)0.032 (4)0.037 (4)0.009 (3)0.004 (3)0.009 (3)
C580.041 (4)0.039 (4)0.026 (4)0.001 (3)0.011 (3)0.010 (3)
C590.042 (4)0.044 (5)0.031 (4)0.018 (4)0.002 (3)0.013 (4)
C600.040 (4)0.047 (5)0.035 (5)0.008 (4)0.011 (3)0.004 (4)
C610.025 (3)0.045 (5)0.037 (5)0.008 (3)0.013 (3)0.010 (4)
C620.037 (4)0.031 (4)0.034 (4)0.003 (3)0.018 (3)0.007 (3)
C630.036 (4)0.045 (5)0.044 (5)0.007 (4)0.012 (4)0.012 (4)
C640.039 (4)0.039 (4)0.027 (4)0.008 (3)0.006 (3)0.005 (3)
C650.045 (5)0.044 (5)0.024 (4)0.006 (4)0.007 (3)0.008 (3)
C660.042 (4)0.029 (4)0.042 (5)0.009 (3)0.009 (4)0.006 (3)
C670.038 (4)0.036 (4)0.031 (4)0.004 (3)0.001 (3)0.006 (3)
C680.042 (4)0.030 (4)0.034 (4)0.005 (3)0.007 (3)0.010 (3)
C690.040 (4)0.024 (3)0.030 (4)0.003 (3)0.005 (3)0.005 (3)
C700.046 (5)0.035 (5)0.040 (5)0.006 (3)0.006 (4)0.002 (4)
Cl10.0295 (8)0.0343 (9)0.0317 (10)0.0051 (7)0.0075 (7)0.0042 (7)
Cl20.0278 (8)0.0360 (9)0.0404 (10)0.0092 (8)0.0094 (7)0.0097 (9)
Cl30.0449 (11)0.0403 (11)0.0430 (12)0.0114 (8)0.0139 (9)0.0123 (9)
Cl40.0402 (10)0.0391 (10)0.0469 (12)0.0055 (8)0.0142 (9)0.0088 (9)
Cl50.0443 (10)0.0416 (11)0.0359 (10)0.0106 (8)0.0126 (8)0.0163 (8)
Cl60.0458 (11)0.0451 (11)0.0353 (11)0.0001 (9)0.0182 (9)0.0041 (9)
Fe10.0277 (5)0.0294 (6)0.0301 (6)0.0015 (4)0.0037 (4)0.0046 (5)
Fe20.0341 (6)0.0341 (6)0.0354 (7)0.0021 (5)0.0041 (5)0.0068 (5)
N10.033 (3)0.039 (4)0.029 (4)0.004 (3)0.003 (3)0.003 (3)
N20.029 (3)0.030 (3)0.033 (4)0.011 (2)0.000 (3)0.005 (3)
O10.034 (3)0.037 (3)0.029 (3)0.004 (2)0.006 (2)0.010 (2)
O20.034 (3)0.027 (3)0.043 (3)0.007 (2)0.002 (2)0.009 (2)
P10.0299 (10)0.0347 (10)0.0337 (11)0.0011 (8)0.0011 (8)0.0044 (9)
P20.0321 (10)0.0378 (11)0.0275 (10)0.0042 (8)0.0008 (7)0.0006 (8)
Pd10.0318 (3)0.0299 (3)0.0292 (3)0.0039 (2)0.0078 (2)0.0025 (3)
Pd20.0346 (3)0.0345 (3)0.0333 (3)0.0040 (2)0.0017 (2)0.0081 (3)
Geometric parameters (Å, º) top
C1—C21.377 (10)C37—Fe22.085 (8)
C1—C51.449 (11)C37—H370.9800
C1—Fe12.090 (8)C38—C391.362 (12)
C1—H10.9800C38—Fe22.012 (9)
C2—C31.318 (12)C38—H380.9800
C2—Fe12.014 (8)C39—C401.386 (11)
C2—H20.9800C39—Fe22.030 (9)
C3—C41.457 (11)C39—H390.9800
C3—Fe12.070 (8)C40—Fe22.028 (9)
C3—H30.9800C40—H400.9800
C4—C51.362 (11)C41—C421.439 (11)
C4—Fe12.032 (8)C41—C451.476 (11)
C4—H40.9800C41—Pd21.968 (8)
C5—Fe12.084 (8)C41—Fe22.086 (9)
C5—H50.9800C42—C431.397 (11)
C6—C101.439 (11)C42—Fe21.946 (8)
C6—C71.448 (12)C42—H420.9800
C6—Pd11.987 (8)C43—C441.480 (12)
C6—Fe12.045 (8)C43—Fe22.098 (7)
C7—C81.356 (12)C43—H430.9800
C7—Fe12.015 (8)C44—C451.354 (11)
C7—H70.9800C44—Fe21.991 (8)
C8—C91.464 (12)C44—H440.9800
C8—Fe12.104 (7)C45—C461.442 (11)
C8—H80.9800C45—Fe21.994 (8)
C9—C101.452 (11)C46—N21.278 (10)
C9—Fe12.055 (8)C46—H460.9300
C9—H90.9800C47—N21.476 (9)
C10—C111.397 (12)C47—C491.550 (10)
C10—Fe12.026 (8)C47—C481.610 (11)
C11—N11.266 (10)C47—H470.9800
C11—H110.9300C48—O21.369 (10)
C12—N11.468 (10)C48—H48A0.9700
C12—C131.495 (11)C48—H48B0.9700
C12—C141.553 (11)C49—C511.544 (11)
C12—H120.9800C49—C501.552 (11)
C13—O11.444 (10)C49—H490.9800
C13—H13A0.9700C50—H50A0.9600
C13—H13B0.9700C50—H50B0.9600
C14—C151.563 (11)C50—H50C0.9600
C14—C161.586 (10)C51—H51A0.9600
C14—H140.9800C51—H51B0.9600
C15—H15A0.9600C51—H51C0.9600
C15—H15B0.9600C52—C571.380 (11)
C15—H15C0.9600C52—C531.429 (11)
C16—H16A0.9600C52—P21.822 (9)
C16—H16B0.9600C53—C541.403 (11)
C16—H16C0.9600C53—H530.9300
C17—C221.337 (12)C54—C551.385 (11)
C17—C181.403 (12)C54—H540.9300
C17—P11.853 (8)C55—C561.369 (11)
C18—C191.407 (11)C55—H550.9300
C18—H180.9300C56—C571.392 (11)
C19—C201.387 (11)C56—H560.9300
C19—H190.9300C57—H570.9300
C20—C211.358 (10)C58—C591.3900
C20—H200.9300C58—C631.3900
C21—C221.423 (11)C58—P21.832 (4)
C21—H210.9300C59—C601.3900
C22—H220.9300C59—H590.9300
C23—C281.329 (12)C60—C611.3900
C23—C241.376 (13)C60—H600.9300
C23—P11.842 (8)C61—C621.3900
C24—C251.363 (12)C61—H610.9300
C24—H240.9300C62—C631.3900
C25—C261.342 (12)C62—H620.9300
C25—H250.9300C63—H630.9300
C26—C271.403 (12)C64—C651.374 (11)
C26—H260.9300C64—C691.445 (11)
C27—C281.424 (12)C64—P21.800 (9)
C27—H270.9300C65—C661.321 (12)
C28—H280.9300C65—H650.9300
C29—C341.355 (10)C66—C671.386 (12)
C29—C301.398 (11)C66—H660.9300
C29—P11.839 (8)C67—C681.346 (12)
C30—C311.408 (12)C67—H670.9300
C30—H300.9300C68—C691.421 (12)
C31—C321.374 (10)C68—H680.9300
C31—H310.9300C69—H690.9300
C32—C331.387 (11)C70—Cl61.494 (9)
C32—H320.9300C70—Cl51.736 (9)
C33—C341.375 (12)C70—Pd18.927 (9)
C33—H330.9300C70—H70A0.9700
C34—H340.9300C70—H70B0.9700
C35—Cl31.584 (9)Cl1—Pd12.419 (2)
C35—Cl21.637 (9)Cl4—Pd22.412 (2)
C35—H35A0.9700N1—Pd12.181 (7)
C35—H35B0.9700N2—Pd22.124 (7)
C36—C371.450 (11)O1—H1C0.92 (14)
C36—C401.467 (12)O2—H2C0.96 (14)
C36—Fe22.043 (8)P1—Pd12.232 (2)
C36—H360.9800P2—Pd22.247 (2)
C37—C381.409 (12)
C2—C1—C5105.7 (7)O2—C48—H48A108.7
C2—C1—Fe167.4 (5)C47—C48—H48A108.7
C5—C1—Fe169.5 (5)O2—C48—H48B108.7
C2—C1—H1127.1C47—C48—H48B108.7
C5—C1—H1127.1H48A—C48—H48B107.6
Fe1—C1—H1127.1C51—C49—C47110.6 (6)
C3—C2—C1112.0 (8)C51—C49—C50112.2 (7)
C3—C2—Fe173.5 (5)C47—C49—C50105.1 (6)
C1—C2—Fe173.4 (5)C51—C49—H49109.7
C3—C2—H2123.9C47—C49—H49109.7
C1—C2—H2123.9C50—C49—H49109.7
Fe1—C2—H2123.9C49—C50—H50A109.5
C2—C3—C4107.0 (7)C49—C50—H50B109.5
C2—C3—Fe168.9 (5)H50A—C50—H50B109.5
C4—C3—Fe167.8 (4)C49—C50—H50C109.5
C2—C3—H3126.5H50A—C50—H50C109.5
C4—C3—H3126.5H50B—C50—H50C109.5
Fe1—C3—H3126.5C49—C51—H51A109.5
C5—C4—C3107.4 (7)C49—C51—H51B109.5
C5—C4—Fe172.7 (5)H51A—C51—H51B109.5
C3—C4—Fe170.6 (5)C49—C51—H51C109.5
C5—C4—H4126.2H51A—C51—H51C109.5
C3—C4—H4126.2H51B—C51—H51C109.5
Fe1—C4—H4126.2C57—C52—C53120.7 (8)
C4—C5—C1107.5 (7)C57—C52—P2124.4 (7)
C4—C5—Fe168.6 (5)C53—C52—P2114.8 (6)
C1—C5—Fe169.9 (5)C54—C53—C52117.2 (7)
C4—C5—H5126.2C54—C53—H53121.4
C1—C5—H5126.2C52—C53—H53121.4
Fe1—C5—H5126.2C55—C54—C53121.6 (7)
C10—C6—C7104.8 (7)C55—C54—H54119.2
C10—C6—Pd1112.1 (6)C53—C54—H54119.2
C7—C6—Pd1142.7 (6)C56—C55—C54119.4 (7)
C10—C6—Fe168.6 (5)C56—C55—H55120.3
C7—C6—Fe168.0 (4)C54—C55—H55120.3
Pd1—C6—Fe1121.0 (4)C55—C56—C57121.5 (7)
C8—C7—C6112.3 (8)C55—C56—H56119.3
C8—C7—Fe174.4 (5)C57—C56—H56119.3
C6—C7—Fe170.2 (5)C52—C57—C56119.4 (8)
C8—C7—H7123.8C52—C57—H57120.3
C6—C7—H7123.8C56—C57—H57120.3
Fe1—C7—H7123.8C59—C58—C63120.0
C7—C8—C9107.5 (8)C59—C58—P2124.5 (3)
C7—C8—Fe167.3 (4)C63—C58—P2115.5 (3)
C9—C8—Fe167.6 (4)C58—C59—C60120.0
C7—C8—H8126.1C58—C59—H59120.0
C9—C8—H8126.1C60—C59—H59120.0
Fe1—C8—H8126.1C59—C60—C61120.0
C10—C9—C8106.4 (7)C59—C60—H60120.0
C10—C9—Fe168.1 (4)C61—C60—H60120.0
C8—C9—Fe171.2 (4)C62—C61—C60120.0
C10—C9—H9126.8C62—C61—H61120.0
C8—C9—H9126.8C60—C61—H61120.0
Fe1—C9—H9126.8C61—C62—C63120.0
C11—C10—C6117.8 (7)C61—C62—H62120.0
C11—C10—C9133.3 (8)C63—C62—H62120.0
C6—C10—C9108.7 (7)C62—C63—C58120.0
C11—C10—Fe1121.6 (6)C62—C63—H63120.0
C6—C10—Fe170.0 (4)C58—C63—H63120.0
C9—C10—Fe170.3 (4)C65—C64—C69116.0 (8)
N1—C11—C10118.4 (7)C65—C64—P2126.3 (7)
N1—C11—H11120.8C69—C64—P2117.6 (6)
C10—C11—H11120.8C66—C65—C64121.3 (9)
N1—C12—C13108.7 (6)C66—C65—H65119.3
N1—C12—C14114.3 (6)C64—C65—H65119.3
C13—C12—C14111.3 (7)C65—C66—C67123.8 (9)
N1—C12—H12107.4C65—C66—H66118.1
C13—C12—H12107.4C67—C66—H66118.1
C14—C12—H12107.4C68—C67—C66119.2 (8)
O1—C13—C12115.6 (7)C68—C67—H67120.4
O1—C13—H13A108.4C66—C67—H67120.4
C12—C13—H13A108.4C67—C68—C69118.2 (8)
O1—C13—H13B108.4C67—C68—H68120.9
C12—C13—H13B108.4C69—C68—H68120.9
H13A—C13—H13B107.4C68—C69—C64120.8 (7)
C12—C14—C15108.4 (7)C68—C69—H69119.6
C12—C14—C16109.2 (7)C64—C69—H69119.6
C15—C14—C16109.0 (6)Cl6—C70—Cl5122.1 (5)
C12—C14—H14110.1Cl6—C70—Pd1148.8 (4)
C15—C14—H14110.1Cl5—C70—Pd156.6 (3)
C16—C14—H14110.1Cl6—C70—H70A106.8
C14—C15—H15A109.5Cl5—C70—H70A106.8
C14—C15—H15B109.5Pd1—C70—H70A102.6
H15A—C15—H15B109.5Cl6—C70—H70B106.8
C14—C15—H15C109.5Cl5—C70—H70B106.8
H15A—C15—H15C109.5Pd1—C70—H70B53.6
H15B—C15—H15C109.5H70A—C70—H70B106.7
C14—C16—H16A109.5C2—Fe1—C7126.0 (3)
C14—C16—H16B109.5C2—Fe1—C10124.2 (3)
H16A—C16—H16B109.5C7—Fe1—C1068.9 (3)
C14—C16—H16C109.5C2—Fe1—C467.0 (3)
H16A—C16—H16C109.5C7—Fe1—C4123.5 (3)
H16B—C16—H16C109.5C10—Fe1—C4157.0 (3)
C22—C17—C18121.7 (8)C2—Fe1—C6109.4 (3)
C22—C17—P1123.7 (7)C7—Fe1—C641.8 (3)
C18—C17—P1114.2 (6)C10—Fe1—C641.4 (3)
C17—C18—C19119.5 (7)C4—Fe1—C6160.4 (3)
C17—C18—H18120.3C2—Fe1—C9159.4 (3)
C19—C18—H18120.3C7—Fe1—C967.9 (3)
C20—C19—C18118.7 (7)C10—Fe1—C941.7 (3)
C20—C19—H19120.7C4—Fe1—C9120.7 (3)
C18—C19—H19120.7C6—Fe1—C969.9 (3)
C21—C20—C19120.1 (7)C2—Fe1—C337.6 (3)
C21—C20—H20119.9C7—Fe1—C3110.7 (3)
C19—C20—H20119.9C10—Fe1—C3158.6 (3)
C20—C21—C22121.8 (8)C4—Fe1—C341.6 (3)
C20—C21—H21119.1C6—Fe1—C3123.8 (3)
C22—C21—H21119.1C9—Fe1—C3159.4 (3)
C17—C22—C21117.8 (7)C2—Fe1—C566.7 (3)
C17—C22—H22121.1C7—Fe1—C5157.0 (3)
C21—C22—H22121.1C10—Fe1—C5122.7 (3)
C28—C23—C24119.3 (8)C4—Fe1—C538.6 (3)
C28—C23—P1123.3 (7)C6—Fe1—C5159.6 (3)
C24—C23—P1117.2 (6)C9—Fe1—C5106.4 (3)
C25—C24—C23121.3 (8)C3—Fe1—C566.3 (3)
C25—C24—H24119.3C2—Fe1—C139.2 (3)
C23—C24—H24119.3C7—Fe1—C1161.0 (3)
C26—C25—C24121.4 (9)C10—Fe1—C1108.0 (3)
C26—C25—H25119.3C4—Fe1—C166.7 (3)
C24—C25—H25119.3C6—Fe1—C1123.5 (3)
C25—C26—C27118.6 (8)C9—Fe1—C1123.0 (3)
C25—C26—H26120.7C3—Fe1—C165.0 (3)
C27—C26—H26120.7C5—Fe1—C140.6 (3)
C26—C27—C28118.9 (8)C2—Fe1—C8158.9 (3)
C26—C27—H27120.6C7—Fe1—C838.3 (3)
C28—C27—H27120.6C10—Fe1—C868.8 (3)
C23—C28—C27120.4 (8)C4—Fe1—C8107.8 (3)
C23—C28—H28119.8C6—Fe1—C868.3 (3)
C27—C28—H28119.8C9—Fe1—C841.2 (3)
C34—C29—C30119.5 (7)C3—Fe1—C8125.0 (3)
C34—C29—P1120.3 (6)C5—Fe1—C8122.9 (3)
C30—C29—P1120.1 (6)C1—Fe1—C8159.7 (3)
C29—C30—C31117.4 (7)C42—Fe2—C4469.3 (3)
C29—C30—H30121.3C42—Fe2—C4568.9 (3)
C31—C30—H30121.3C44—Fe2—C4539.7 (3)
C32—C31—C30123.9 (8)C42—Fe2—C38163.8 (4)
C32—C31—H31118.0C44—Fe2—C38117.4 (3)
C30—C31—H31118.0C45—Fe2—C38106.1 (3)
C31—C32—C33115.5 (8)C42—Fe2—C40120.9 (3)
C31—C32—H32122.3C44—Fe2—C40124.5 (4)
C33—C32—H32122.3C45—Fe2—C40160.7 (3)
C34—C33—C32122.3 (7)C38—Fe2—C4068.9 (3)
C34—C33—H33118.9C42—Fe2—C39155.9 (3)
C32—C33—H33118.9C44—Fe2—C39107.6 (3)
C29—C34—C33121.2 (7)C45—Fe2—C39124.9 (3)
C29—C34—H34119.4C38—Fe2—C3939.4 (4)
C33—C34—H34119.4C40—Fe2—C3939.9 (3)
Cl3—C35—Cl2114.0 (5)C42—Fe2—C36108.5 (3)
Cl3—C35—H35A108.7C44—Fe2—C36164.3 (3)
Cl2—C35—H35A108.7C45—Fe2—C36155.3 (3)
Cl3—C35—H35B108.7C38—Fe2—C3669.2 (3)
Cl2—C35—H35B108.7C40—Fe2—C3642.2 (3)
H35A—C35—H35B107.6C39—Fe2—C3667.7 (3)
C37—C36—C40106.4 (7)C42—Fe2—C37127.8 (3)
C37—C36—Fe271.0 (4)C44—Fe2—C37152.3 (3)
C40—C36—Fe268.4 (4)C45—Fe2—C37119.9 (3)
C37—C36—H36126.8C38—Fe2—C3740.2 (3)
C40—C36—H36126.8C40—Fe2—C3769.2 (3)
Fe2—C36—H36126.8C39—Fe2—C3766.0 (3)
C38—C37—C36107.3 (7)C36—Fe2—C3741.1 (3)
C38—C37—Fe267.1 (5)C42—Fe2—C4141.6 (3)
C36—C37—Fe267.9 (5)C44—Fe2—C4170.4 (3)
C38—C37—H37126.2C45—Fe2—C4142.4 (3)
C36—C37—H37126.2C38—Fe2—C41124.4 (3)
Fe2—C37—H37126.2C40—Fe2—C41155.8 (3)
C39—C38—C37107.9 (7)C39—Fe2—C41161.8 (3)
C39—C38—Fe271.0 (5)C36—Fe2—C41119.0 (3)
C37—C38—Fe272.7 (5)C37—Fe2—C41106.9 (3)
C39—C38—H38125.9C42—Fe2—C4340.2 (3)
C37—C38—H38125.9C44—Fe2—C4342.3 (3)
Fe2—C38—H38125.9C45—Fe2—C4368.8 (3)
C38—C39—C40112.6 (8)C38—Fe2—C43153.9 (3)
C38—C39—Fe269.6 (5)C40—Fe2—C43107.0 (3)
C40—C39—Fe270.0 (5)C39—Fe2—C43121.3 (3)
C38—C39—H39123.6C36—Fe2—C43126.1 (3)
C40—C39—H39123.6C37—Fe2—C43164.5 (3)
Fe2—C39—H39123.6C41—Fe2—C4370.1 (3)
C39—C40—C36105.3 (8)C11—N1—C12119.5 (7)
C39—C40—Fe270.1 (5)C11—N1—Pd1111.9 (6)
C36—C40—Fe269.4 (5)C12—N1—Pd1128.6 (5)
C39—C40—H40127.3C46—N2—C47123.1 (7)
C36—C40—H40127.3C46—N2—Pd2113.1 (5)
Fe2—C40—H40127.3C47—N2—Pd2123.5 (5)
C42—C41—C4599.7 (7)C13—O1—H1C107 (9)
C42—C41—Pd2145.8 (7)C48—O2—H2C105 (8)
C45—C41—Pd2112.1 (6)C29—P1—C23106.9 (4)
C42—C41—Fe264.0 (4)C29—P1—C17100.5 (4)
C45—C41—Fe265.5 (5)C23—P1—C17103.8 (4)
Pd2—C41—Fe2117.6 (4)C29—P1—Pd1114.4 (2)
C43—C42—C41115.8 (8)C23—P1—Pd1112.9 (3)
C43—C42—Fe275.8 (5)C17—P1—Pd1116.9 (2)
C41—C42—Fe274.4 (5)C64—P2—C52108.2 (4)
C43—C42—H42122.1C64—P2—C58101.8 (3)
C41—C42—H42122.1C52—P2—C58103.7 (3)
Fe2—C42—H42122.1C64—P2—Pd2111.1 (3)
C42—C43—C44102.1 (7)C52—P2—Pd2112.6 (3)
C42—C43—Fe264.0 (4)C58—P2—Pd2118.5 (2)
C44—C43—Fe265.0 (4)C6—Pd1—N179.7 (3)
C42—C43—H43128.8C6—Pd1—P196.6 (3)
C44—C43—H43128.8N1—Pd1—P1166.26 (18)
Fe2—C43—H43128.8C6—Pd1—Cl1166.5 (2)
C45—C44—C43109.2 (7)N1—Pd1—Cl198.50 (18)
C45—C44—Fe270.2 (5)P1—Pd1—Cl188.11 (8)
C43—C44—Fe272.7 (4)C6—Pd1—Pd283.1 (2)
C45—C44—H44125.4N1—Pd1—Pd211.21 (18)
C43—C44—H44125.4P1—Pd1—Pd2177.44 (6)
Fe2—C44—H44125.4Cl1—Pd1—Pd292.81 (5)
C44—C45—C46132.2 (7)C6—Pd1—C70119.2 (3)
C44—C45—C41112.2 (7)N1—Pd1—C7044.97 (19)
C46—C45—C41115.1 (7)P1—Pd1—C70143.21 (8)
C44—C45—Fe270.0 (5)Cl1—Pd1—C7055.10 (7)
C46—C45—Fe2119.7 (6)Pd2—Pd1—C7037.80 (6)
C41—C45—Fe272.2 (5)C41—Pd2—N281.6 (3)
N2—C46—C45117.9 (7)C41—Pd2—P296.5 (3)
N2—C46—H46121.0N2—Pd2—P2166.51 (17)
C45—C46—H46121.0C41—Pd2—Cl4167.1 (3)
N2—C47—C49111.4 (6)N2—Pd2—Cl494.48 (18)
N2—C47—C48107.8 (6)P2—Pd2—Cl490.08 (8)
C49—C47—C48114.2 (6)C41—Pd2—Pd1111.1 (3)
N2—C47—H47107.7N2—Pd2—Pd177.51 (16)
C49—C47—H47107.7P2—Pd2—Pd1115.36 (6)
C48—C47—H47107.7Cl4—Pd2—Pd155.99 (5)
O2—C48—C47114.4 (6)
Hydrogen-bond geometry (Å, º) top
D—H···AD—HH···AD···AD—H···A
O2—H2C···Cl1i0.96 (14)2.60 (13)3.178 (6)119 (9)
O1—H1C···Cl40.92 (14)2.65 (14)3.382 (6)136 (11)
Symmetry code: (i) x+1, y, z.
 

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