(S)-[2-(1-Amino­ethyl)phen­yl]chloro­(3-chloro­pyridine)palladium(II) acetone 0.25-solvate

The title crystal structure, [Pd(C₈H₁₀N)Cl(C₅H₄ClN)]·0.25C₃H₆O, has four independent complex mol­ecules, and half each of two acetone molecules, the solvent molecules being located on twofold axes, in the asymmetric unit. The angle subtended by the pyridine ring and the mean plane formed by the Pd atom and its directly bonded atoms in each of the four mol­ecules varies over a range of 14°. This conformational flexibility may well reflect the influence of crystal packing on the mol­ecular structure.

Key indicators

• Single-crystal X-ray study
• T = 130 K
• Mean [sigma](C-C) = 0.005 Å
• R factor = 0.029
• wR factor = 0.063
• Data-to-parameter ratio = 22.7

checkCIF/PLATON results

No syntax errors found



Alert level C
PLAT041_ALERT_1_C Calc. and Rep. SumFormula Strings    Differ ....          ?
PLAT042_ALERT_1_C Calc. and Rep. MoietyFormula Strings Differ ....          ?
PLAT045_ALERT_1_C Calculated and Reported Z Differ by ............       0.25 Ratio
PLAT062_ALERT_4_C Rescale T(min) & T(max) by .....................       0.97
PLAT063_ALERT_3_C Crystal Probably too Large for Beam Size .......       0.61 mm
PLAT232_ALERT_2_C Hirshfeld Test Diff (M-X)  Pd3    -   Cl31    ..       5.24 su

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           29.02
           From the CIF: _reflns_number_total              15724
           Count of symmetry unique reflns         8805
           Completeness (_total/calc)            178.58%
           TEST3: Check Friedels for noncentro structure
           Estimate of Friedel pairs measured      6919
           Fraction of Friedel pairs measured     0.786
           Are heavy atom types Z>Si present        yes
PLAT791_ALERT_1_G Confirm the Absolute Configuration of C117   = .          S
PLAT791_ALERT_1_G Confirm the Absolute Configuration of C217   = .          S
PLAT791_ALERT_1_G Confirm the Absolute Configuration of C317   = .          S
PLAT791_ALERT_1_G Confirm the Absolute Configuration of C417   = .          S

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

   7 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
   1 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
   2 ALERT type 4 Improvement, methodology, query or suggestion
   0 ALERT type 5 Informative message, check

---

Computing details

Data collection: SMART (Bruker, 2001); cell refinement: SAINT-Plus (Bruker, 1999); 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: SHELXL97.

(S)-[2-(1-Aminoethyl)phenyl]chloro(3-chloropyridine)palladium(II) acetone 0.25-solvate

Crystal data

[Pd(C8H10N)Cl(C5H4ClN)]·0.25C3H6O	F(000) = 6208
Mr = 390.08	Dx = 1.688 Mg m^−3
Orthorhombic, C2221	Mo Kα radiation, λ = 0.71073 Å
Hall symbol: C 2c 2	Cell parameters from 8096 reflections
a = 22.312 (3) Å	θ = 2.2–29.0°
b = 35.968 (5) Å	µ = 1.55 mm^−1
c = 15.300 (2) Å	T = 130 K
V = 12279 (3) Å^3	Prism, light yellow
Z = 32	0.61 × 0.40 × 0.26 mm

Data collection

Bruker SMART APEX CCD diffractometer	15724 independent reflections
Radiation source: fine-focus sealed tube	14470 reflections with I > 2σ(I)
Graphite monochromator	Rint = 0.044
ω scans	θmax = 29.0°, θmin = 2.2°
Absorption correction: multi-scan (SADABS; Sheldrick, 1996)	h = −30→29
Tmin = 0.452, Tmax = 0.689	k = −49→48
67215 measured reflections	l = −20→20

Refinement

Refinement on F^2	Secondary atom site location: difference Fourier map
Least-squares matrix: full	Hydrogen site location: inferred from neighbouring sites
R[F^2 > 2σ(F^2)] = 0.029	H-atom parameters constrained
wR(F^2) = 0.063	w = 1/[σ^2(Fo^2) + (0.075P)^2] where P = (Fo^2 + 2Fc^2)/3
S = 0.99	(Δ/σ)max = 0.004
15724 reflections	Δρmax = 0.94 e Å^−3
693 parameters	Δρmin = −0.49 e Å^−3
0 restraints	Absolute structure: Flack (1983), 6919 Friedel pairs
Primary atom site location: structure-invariant direct methods	Absolute structure parameter: −0.034 (15)

Special details

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 (Ų)

	x	y	z	Uiso*/Ueq
Pd1	0.149840 (10)	0.490012 (6)	0.798967 (15)	0.01634 (5)
Pd2	0.009648 (10)	0.294265 (6)	0.957572 (15)	0.01518 (5)
Pd3	0.508978 (10)	0.690409 (6)	0.544222 (14)	0.01511 (5)
Pd4	0.320972 (10)	0.503102 (6)	0.799715 (15)	0.01751 (5)
Cl11	0.13637 (4)	0.54242 (2)	0.89703 (5)	0.02233 (16)
Cl21	0.08500 (3)	0.29790 (2)	0.84375 (5)	0.02021 (15)
Cl31	0.58088 (3)	0.68883 (2)	0.66275 (5)	0.01984 (15)
Cl41	0.32836 (4)	0.45574 (2)	0.91095 (5)	0.02252 (16)
Cl12	0.11715 (4)	0.62260 (2)	0.60567 (6)	0.03121 (19)
Cl22	0.23613 (4)	0.30374 (4)	1.12842 (6)	0.0473 (3)
Cl32	0.74217 (4)	0.69349 (3)	0.39369 (6)	0.0349 (2)
Cl42	0.51368 (5)	0.45819 (3)	0.58733 (9)	0.0528 (3)
N11	0.18312 (12)	0.45592 (7)	0.89401 (16)	0.0174 (5)
H11A	0.2246	0.4609	0.9017	0.023*
H11B	0.1634	0.4610	0.9477	0.023*
N21	−0.05724 (11)	0.28005 (7)	0.87218 (16)	0.0169 (5)
H21A	−0.0493	0.2904	0.8162	0.022*
H21B	−0.0592	0.2538	0.8664	0.022*
N31	0.44010 (11)	0.70464 (7)	0.62524 (15)	0.0166 (5)
H31A	0.4476	0.6953	0.6823	0.022*
H31B	0.4372	0.7309	0.6289	0.022*
N41	0.28714 (12)	0.54205 (7)	0.88314 (16)	0.0187 (5)
H41A	0.2449	0.5393	0.8870	0.024*
H41B	0.3035	0.5384	0.9398	0.024*
N12	0.11052 (12)	0.52013 (7)	0.70033 (17)	0.0201 (5)
N22	0.06810 (12)	0.31485 (7)	1.04942 (17)	0.0193 (5)
N32	0.57318 (11)	0.67249 (7)	0.45727 (17)	0.0187 (5)
N42	0.35849 (12)	0.46743 (7)	0.71093 (17)	0.0205 (5)
C111	0.16660 (14)	0.44608 (8)	0.7258 (2)	0.0181 (6)
C112	0.17098 (15)	0.44524 (9)	0.6347 (2)	0.0226 (7)
H112	0.1634	0.4679	0.6010	0.029*
C113	0.18605 (15)	0.41255 (9)	0.5914 (2)	0.0241 (7)
H113	0.1883	0.4123	0.5274	0.031*
C114	0.19791 (14)	0.38030 (9)	0.6379 (2)	0.0239 (7)
H114	0.2089	0.3575	0.6068	0.031*
C115	0.19425 (14)	0.38026 (9)	0.7290 (2)	0.0239 (7)
H115	0.2021	0.3575	0.7621	0.031*
C116	0.17918 (14)	0.41331 (8)	0.77245 (19)	0.0191 (6)
C117	0.17480 (16)	0.41559 (8)	0.8713 (2)	0.0211 (6)
H117	0.2073	0.4010	0.8975	0.027*
C118	0.11494 (18)	0.40167 (10)	0.9057 (2)	0.0330 (9)
H11C	0.1150	0.4027	0.9697	0.043*
H11D	0.1086	0.3760	0.8866	0.043*
H11E	0.0826	0.4174	0.8831	0.043*
C121	0.12812 (15)	0.55484 (8)	0.6805 (2)	0.0204 (7)
H121	0.1652	0.5646	0.7059	0.026*
C122	0.09464 (16)	0.57710 (9)	0.6246 (2)	0.0234 (7)
C123	0.04240 (17)	0.56398 (10)	0.5872 (2)	0.0309 (8)
H123	0.0185	0.5796	0.5479	0.040*
C124	0.02485 (16)	0.52766 (10)	0.6075 (2)	0.0312 (8)
H124	−0.0118	0.5172	0.5822	0.041*
C125	0.05981 (15)	0.50665 (9)	0.6634 (2)	0.0249 (7)
H125	0.0475	0.4811	0.6767	0.032*
C211	−0.05672 (13)	0.28836 (8)	1.0422 (2)	0.0164 (6)
C212	−0.05153 (15)	0.28262 (9)	1.1323 (2)	0.0210 (7)
H212	−0.0117	0.2812	1.1590	0.027*
C213	−0.10247 (16)	0.27891 (9)	1.1847 (2)	0.0269 (7)
H213	−0.0984	0.2753	1.2479	0.035*
C214	−0.15901 (16)	0.28036 (10)	1.1467 (2)	0.0285 (8)
H214	−0.1949	0.2781	1.1831	0.037*
C215	−0.16449 (15)	0.28509 (9)	1.0567 (2)	0.0237 (7)
H215	−0.2044	0.2857	1.0300	0.031*
C216	−0.11392 (14)	0.28894 (8)	1.0045 (2)	0.0187 (6)
C217	−0.11592 (13)	0.29474 (9)	0.90664 (19)	0.0175 (6)
H217	−0.1171	0.3216	0.8955	0.023*
C218	−0.16877 (14)	0.27688 (9)	0.8585 (2)	0.0246 (7)
H21C	−0.1657	0.2823	0.7959	0.032*
H21D	−0.2064	0.2870	0.8813	0.032*
H21E	−0.1680	0.2499	0.8676	0.032*
C221	0.12442 (15)	0.30295 (9)	1.05980 (19)	0.0227 (7)
H221	0.1381	0.2810	1.0274	0.030*
C222	0.16425 (15)	0.32111 (10)	1.1159 (2)	0.0270 (7)
C223	0.14650 (16)	0.35209 (10)	1.1612 (2)	0.0270 (7)
H223	0.1744	0.3652	1.1999	0.035*
C224	0.08804 (16)	0.36430 (9)	1.1508 (2)	0.0265 (7)
H224	0.0737	0.3862	1.1824	0.034*
C225	0.05032 (15)	0.34516 (9)	1.0953 (2)	0.0221 (7)
H225	0.0089	0.3538	1.0888	0.029*
C311	0.44367 (14)	0.69311 (8)	0.4566 (2)	0.0179 (6)
C312	0.44978 (15)	0.69687 (9)	0.3662 (2)	0.0223 (7)
H312	0.4899	0.6980	0.3403	0.029*
C313	0.39940 (15)	0.69897 (9)	0.3125 (2)	0.0259 (7)
H313	0.4043	0.7015	0.2491	0.034*
C314	0.34255 (16)	0.69745 (10)	0.3482 (2)	0.0287 (8)
H314	0.3072	0.6985	0.3104	0.037*
C315	0.33593 (15)	0.69439 (9)	0.4383 (2)	0.0235 (7)
H315	0.2957	0.6938	0.4639	0.031*
C316	0.38579 (14)	0.69220 (9)	0.4925 (2)	0.0187 (6)
C317	0.38199 (13)	0.68882 (9)	0.59082 (19)	0.0178 (6)
H317	0.3809	0.6623	0.6055	0.023*
C318	0.32798 (14)	0.70749 (9)	0.6341 (2)	0.0226 (7)
H31C	0.3269	0.7338	0.6178	0.029*
H31D	0.3314	0.7053	0.6978	0.029*
H31E	0.2911	0.6953	0.6145	0.029*
C321	0.62765 (14)	0.68773 (9)	0.4519 (2)	0.0214 (6)
H321	0.6366	0.7102	0.4856	0.028*
C322	0.67179 (14)	0.67223 (9)	0.3995 (2)	0.0215 (6)
C323	0.66138 (15)	0.64033 (9)	0.3528 (2)	0.0233 (7)
H323	0.6929	0.6291	0.3170	0.030*
C324	0.60506 (16)	0.62459 (9)	0.3579 (2)	0.0249 (7)
H324	0.5956	0.6019	0.3252	0.032*
C325	0.56199 (15)	0.64145 (9)	0.4103 (2)	0.0232 (7)
H325	0.5219	0.6304	0.4132	0.030*
C411	0.30865 (13)	0.54358 (9)	0.7145 (2)	0.0200 (6)
C412	0.30619 (15)	0.54030 (10)	0.6243 (2)	0.0265 (7)
H412	0.3130	0.5161	0.5968	0.034*
C413	0.29403 (16)	0.57137 (11)	0.5722 (2)	0.0306 (8)
H413	0.2917	0.5686	0.5086	0.040*
C414	0.28527 (16)	0.60580 (10)	0.6094 (2)	0.0310 (8)
H414	0.2778	0.6275	0.5723	0.040*
C415	0.28710 (15)	0.60975 (9)	0.7003 (2)	0.0275 (7)
H415	0.2803	0.6341	0.7272	0.036*
C416	0.29860 (15)	0.57875 (9)	0.7525 (2)	0.0231 (7)
C417	0.30199 (16)	0.58041 (9)	0.8515 (2)	0.0250 (7)
H417	0.2724	0.5982	0.8737	0.032*
C418	0.36416 (19)	0.59122 (11)	0.8832 (2)	0.0373 (10)
H41C	0.3643	0.5925	0.9472	0.048*
H41D	0.3750	0.6156	0.8592	0.048*
H41E	0.3933	0.5726	0.8638	0.048*
C421	0.41398 (15)	0.47382 (10)	0.6788 (2)	0.0268 (7)
H421	0.4351	0.4967	0.6948	0.035*
C422	0.44133 (16)	0.44850 (10)	0.6237 (2)	0.0304 (8)
C423	0.41268 (16)	0.41608 (10)	0.6004 (2)	0.0298 (8)
H423	0.4319	0.3982	0.5610	0.039*
C424	0.35639 (16)	0.40934 (9)	0.6335 (2)	0.0264 (7)
H424	0.3348	0.3865	0.6183	0.034*
C425	0.33069 (14)	0.43549 (9)	0.6892 (2)	0.0217 (6)
H425	0.2908	0.4305	0.7134	0.028*
O1	0.0000	0.43407 (9)	0.7500	0.0390 (9)
O2	0.5000	0.54328 (10)	0.7500	0.0438 (10)
C11	0.0000	0.40063 (12)	0.7500	0.0248 (10)
C12	0.03544 (16)	0.37860 (10)	0.6850 (2)	0.0306 (8)
H12A	0.0588	0.3955	0.6481	0.040*
H12B	0.0081	0.3641	0.6483	0.040*
H12C	0.0627	0.3618	0.7160	0.040*
C21	0.5000	0.57719 (14)	0.7500	0.0331 (12)
C22	0.5342 (2)	0.59903 (12)	0.8159 (3)	0.0463 (11)
H22A	0.5565	0.5820	0.8540	0.060*
H22B	0.5063	0.6138	0.8511	0.060*
H22C	0.5624	0.6156	0.7859	0.060*

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
Pd1	0.01911 (11)	0.01480 (10)	0.01511 (10)	0.00009 (9)	−0.00105 (9)	−0.00043 (9)
Pd2	0.01409 (10)	0.01604 (10)	0.01540 (10)	0.00088 (9)	0.00023 (9)	−0.00083 (8)
Pd3	0.01430 (10)	0.01730 (10)	0.01374 (10)	−0.00018 (9)	0.00113 (9)	−0.00100 (8)
Pd4	0.01800 (11)	0.01898 (11)	0.01556 (10)	−0.00063 (9)	0.00018 (9)	0.00219 (9)
Cl11	0.0260 (4)	0.0198 (3)	0.0212 (4)	0.0032 (3)	−0.0032 (3)	−0.0046 (3)
Cl21	0.0187 (4)	0.0234 (4)	0.0186 (4)	−0.0012 (3)	0.0029 (3)	−0.0015 (3)
Cl31	0.0199 (4)	0.0222 (4)	0.0174 (3)	0.0029 (3)	−0.0012 (3)	−0.0007 (3)
Cl41	0.0257 (4)	0.0215 (4)	0.0204 (4)	0.0029 (3)	0.0017 (3)	0.0048 (3)
Cl12	0.0419 (5)	0.0181 (4)	0.0336 (4)	0.0055 (4)	0.0039 (4)	0.0041 (3)
Cl22	0.0243 (4)	0.0835 (8)	0.0339 (5)	0.0192 (5)	−0.0104 (4)	−0.0152 (5)
Cl32	0.0191 (4)	0.0475 (6)	0.0382 (5)	−0.0073 (4)	0.0079 (4)	−0.0138 (4)
Cl42	0.0300 (5)	0.0435 (6)	0.0851 (8)	−0.0010 (5)	0.0267 (6)	−0.0079 (6)
N11	0.0186 (13)	0.0168 (12)	0.0168 (12)	0.0007 (11)	−0.0015 (10)	−0.0011 (10)
N21	0.0168 (13)	0.0180 (12)	0.0159 (12)	0.0003 (10)	0.0000 (10)	0.0014 (10)
N31	0.0173 (13)	0.0188 (12)	0.0137 (12)	0.0024 (10)	−0.0006 (10)	−0.0011 (10)
N41	0.0167 (13)	0.0220 (13)	0.0174 (12)	−0.0012 (11)	0.0000 (10)	0.0030 (10)
N12	0.0230 (13)	0.0182 (12)	0.0190 (12)	0.0019 (10)	−0.0016 (11)	0.0000 (11)
N22	0.0194 (13)	0.0198 (13)	0.0187 (13)	0.0008 (10)	0.0012 (11)	−0.0003 (11)
N32	0.0172 (13)	0.0224 (13)	0.0165 (12)	0.0008 (10)	0.0002 (11)	−0.0006 (11)
N42	0.0207 (13)	0.0216 (13)	0.0191 (13)	0.0017 (11)	−0.0002 (11)	0.0039 (10)
C111	0.0158 (15)	0.0171 (14)	0.0215 (16)	−0.0012 (11)	0.0027 (12)	−0.0042 (11)
C112	0.0224 (16)	0.0244 (16)	0.0208 (16)	−0.0052 (13)	0.0004 (13)	0.0013 (12)
C113	0.0197 (16)	0.0337 (18)	0.0188 (15)	−0.0053 (14)	0.0019 (13)	−0.0083 (13)
C114	0.0142 (15)	0.0231 (16)	0.0343 (18)	−0.0024 (13)	0.0012 (14)	−0.0108 (14)
C115	0.0187 (17)	0.0197 (15)	0.0331 (19)	0.0000 (13)	−0.0024 (14)	−0.0034 (13)
C116	0.0116 (14)	0.0237 (15)	0.0218 (15)	−0.0018 (13)	−0.0040 (12)	−0.0008 (12)
C117	0.0262 (17)	0.0164 (14)	0.0207 (16)	−0.0009 (13)	−0.0052 (14)	0.0010 (12)
C118	0.048 (2)	0.032 (2)	0.0188 (16)	−0.0171 (18)	0.0021 (16)	−0.0022 (14)
C121	0.0221 (16)	0.0197 (15)	0.0193 (16)	0.0010 (12)	−0.0001 (12)	0.0005 (12)
C122	0.0323 (19)	0.0153 (15)	0.0228 (17)	0.0009 (13)	0.0029 (14)	−0.0014 (12)
C123	0.033 (2)	0.0278 (18)	0.0316 (19)	0.0103 (16)	−0.0086 (16)	0.0021 (15)
C124	0.0258 (18)	0.0334 (19)	0.0344 (19)	0.0024 (15)	−0.0066 (15)	−0.0001 (16)
C125	0.0253 (16)	0.0202 (16)	0.0292 (17)	−0.0010 (14)	−0.0040 (14)	−0.0005 (13)
C211	0.0186 (14)	0.0117 (13)	0.0189 (14)	0.0004 (11)	0.0030 (13)	0.0000 (12)
C212	0.0228 (16)	0.0190 (15)	0.0212 (16)	0.0020 (13)	−0.0012 (13)	0.0002 (12)
C213	0.0311 (19)	0.0286 (17)	0.0209 (17)	0.0023 (14)	0.0056 (14)	0.0002 (13)
C214	0.0256 (19)	0.0326 (19)	0.0274 (18)	−0.0021 (15)	0.0097 (14)	−0.0010 (14)
C215	0.0208 (17)	0.0265 (17)	0.0240 (17)	0.0008 (13)	0.0038 (13)	−0.0006 (13)
C216	0.0222 (15)	0.0132 (14)	0.0207 (14)	0.0006 (12)	0.0042 (14)	0.0001 (11)
C217	0.0158 (14)	0.0165 (14)	0.0203 (15)	0.0014 (12)	0.0009 (12)	0.0016 (12)
C218	0.0188 (16)	0.0301 (18)	0.0249 (17)	−0.0012 (14)	−0.0023 (13)	−0.0021 (14)
C221	0.0263 (17)	0.0253 (17)	0.0165 (15)	0.0037 (14)	−0.0001 (13)	−0.0030 (12)
C222	0.0171 (16)	0.042 (2)	0.0213 (16)	0.0041 (14)	−0.0028 (13)	0.0034 (14)
C223	0.0228 (17)	0.0355 (19)	0.0227 (16)	−0.0087 (15)	−0.0042 (14)	−0.0044 (14)
C224	0.0308 (19)	0.0218 (16)	0.0268 (17)	−0.0013 (14)	0.0012 (14)	−0.0052 (14)
C225	0.0235 (17)	0.0180 (15)	0.0250 (17)	0.0016 (13)	−0.0024 (13)	−0.0022 (13)
C311	0.0210 (15)	0.0169 (14)	0.0158 (13)	−0.0015 (12)	−0.0024 (13)	0.0006 (12)
C312	0.0221 (16)	0.0237 (17)	0.0211 (16)	−0.0034 (13)	−0.0005 (13)	−0.0010 (12)
C313	0.0322 (18)	0.0300 (18)	0.0153 (15)	0.0006 (14)	−0.0019 (13)	0.0006 (13)
C314	0.0260 (18)	0.036 (2)	0.0244 (17)	0.0018 (15)	−0.0073 (14)	−0.0009 (14)
C315	0.0225 (17)	0.0279 (17)	0.0201 (16)	0.0035 (13)	−0.0018 (12)	−0.0018 (13)
C316	0.0207 (14)	0.0168 (15)	0.0185 (14)	0.0011 (13)	0.0009 (13)	0.0005 (12)
C317	0.0151 (14)	0.0183 (14)	0.0200 (15)	0.0004 (12)	−0.0006 (12)	0.0018 (12)
C318	0.0156 (15)	0.0330 (18)	0.0192 (15)	0.0005 (14)	0.0026 (13)	0.0011 (13)
C321	0.0231 (16)	0.0236 (16)	0.0174 (14)	0.0003 (13)	0.0007 (13)	−0.0016 (13)
C322	0.0166 (15)	0.0302 (17)	0.0178 (15)	0.0011 (13)	0.0013 (12)	0.0007 (13)
C323	0.0234 (17)	0.0255 (17)	0.0212 (16)	0.0058 (13)	0.0035 (13)	−0.0022 (13)
C324	0.0305 (19)	0.0200 (16)	0.0241 (16)	0.0008 (14)	0.0012 (14)	−0.0035 (13)
C325	0.0242 (17)	0.0213 (16)	0.0240 (17)	−0.0030 (13)	−0.0003 (14)	−0.0023 (13)
C411	0.0153 (15)	0.0247 (15)	0.0200 (15)	0.0004 (12)	−0.0011 (12)	0.0045 (12)
C412	0.0262 (18)	0.0305 (18)	0.0228 (17)	0.0039 (15)	0.0000 (14)	0.0016 (14)
C413	0.0307 (19)	0.045 (2)	0.0166 (16)	0.0039 (17)	−0.0009 (14)	0.0066 (14)
C414	0.0279 (19)	0.036 (2)	0.0292 (18)	−0.0005 (16)	−0.0042 (15)	0.0169 (16)
C415	0.0280 (18)	0.0250 (16)	0.0295 (17)	−0.0016 (14)	0.0001 (16)	0.0063 (15)
C416	0.0201 (17)	0.0293 (17)	0.0200 (15)	−0.0020 (14)	−0.0009 (13)	0.0082 (14)
C417	0.034 (2)	0.0209 (16)	0.0197 (16)	−0.0031 (14)	0.0036 (14)	0.0029 (13)
C418	0.051 (3)	0.036 (2)	0.0246 (18)	−0.0225 (19)	−0.0054 (17)	0.0098 (15)
C421	0.0217 (17)	0.0264 (17)	0.0323 (19)	−0.0008 (14)	0.0007 (14)	0.0014 (14)
C422	0.0213 (17)	0.034 (2)	0.036 (2)	0.0031 (15)	0.0062 (15)	0.0059 (15)
C423	0.0282 (19)	0.0272 (17)	0.034 (2)	0.0094 (15)	0.0000 (15)	−0.0032 (15)
C424	0.0257 (18)	0.0223 (16)	0.0313 (18)	0.0010 (14)	−0.0051 (15)	−0.0039 (14)
C425	0.0196 (15)	0.0253 (16)	0.0201 (16)	0.0000 (13)	−0.0036 (13)	0.0009 (13)
O1	0.039 (2)	0.0194 (17)	0.058 (2)	0.000	0.0092 (19)	0.000
O2	0.041 (2)	0.0278 (19)	0.062 (3)	0.000	−0.004 (2)	0.000
C11	0.017 (2)	0.019 (2)	0.039 (3)	0.000	−0.002 (2)	0.000
C12	0.0245 (17)	0.0263 (17)	0.041 (2)	−0.0022 (14)	0.0046 (16)	−0.0050 (15)
C21	0.019 (3)	0.031 (3)	0.049 (3)	0.000	0.003 (2)	0.000
C22	0.046 (3)	0.045 (2)	0.048 (3)	0.001 (2)	−0.001 (2)	−0.013 (2)

Geometric parameters (Å, º)

Pd1—C111	1.972 (3)	C216—C217	1.513 (4)
Pd1—N11	2.042 (2)	C217—C218	1.531 (4)
Pd1—N12	2.054 (3)	C217—H217	0.9800
Pd1—Cl11	2.4279 (8)	C218—H21C	0.9801
Pd2—C211	1.979 (3)	C218—H21D	0.9801
Pd2—N21	2.048 (3)	C218—H21E	0.9801
Pd2—N22	2.055 (3)	C221—C222	1.398 (5)
Pd2—Cl21	2.4243 (8)	C221—H221	0.9800
Pd3—C311	1.983 (3)	C222—C223	1.371 (5)
Pd3—N31	2.040 (2)	C223—C224	1.386 (5)
Pd3—N32	2.059 (3)	C223—H223	0.9800
Pd3—Cl31	2.4220 (8)	C224—C225	1.379 (4)
Pd4—C411	1.974 (3)	C224—H224	0.9800
Pd4—N41	2.040 (3)	C225—H225	0.9800
Pd4—N42	2.048 (3)	C311—C312	1.396 (4)
Pd4—Cl41	2.4137 (8)	C311—C316	1.404 (4)
Cl12—C122	1.736 (3)	C312—C313	1.395 (5)
Cl22—C222	1.732 (3)	C312—H312	0.9800
Cl32—C322	1.749 (3)	C313—C314	1.383 (5)
Cl42—C422	1.743 (4)	C313—H313	0.9800
N11—C117	1.503 (4)	C314—C315	1.391 (4)
N11—H11A	0.9500	C314—H314	0.9800
N11—H11B	0.9500	C315—C316	1.390 (4)
N21—C217	1.507 (4)	C315—H315	0.9800
N21—H21A	0.9500	C316—C317	1.511 (4)
N21—H21B	0.9500	C317—C318	1.530 (4)
N31—C317	1.511 (4)	C317—H317	0.9800
N31—H31A	0.9500	C318—H31C	0.9801
N31—H31B	0.9500	C318—H31D	0.9801
N41—C417	1.500 (4)	C318—H31E	0.9801
N41—H41A	0.9500	C321—C322	1.387 (4)
N41—H41B	0.9500	C321—H321	0.9800
N12—C121	1.344 (4)	C322—C323	1.371 (4)
N12—C125	1.355 (4)	C323—C324	1.381 (5)
N22—C221	1.337 (4)	C323—H323	0.9800
N22—C225	1.356 (4)	C324—C325	1.390 (5)
N32—C321	1.336 (4)	C324—H324	0.9800
N32—C325	1.351 (4)	C325—H325	0.9800
N42—C425	1.347 (4)	C411—C412	1.386 (4)
N42—C421	1.352 (4)	C411—C416	1.410 (4)
C111—C112	1.397 (4)	C412—C413	1.399 (5)
C111—C116	1.407 (4)	C412—H412	0.9800
C112—C113	1.391 (5)	C413—C414	1.377 (5)
C112—H112	0.9800	C413—H413	0.9800
C113—C114	1.386 (5)	C414—C415	1.399 (5)
C113—H113	0.9800	C414—H414	0.9800
C114—C115	1.396 (5)	C415—C416	1.394 (4)
C114—H114	0.9800	C415—H415	0.9800
C115—C116	1.403 (4)	C416—C417	1.518 (4)
C115—H115	0.9800	C417—C418	1.520 (5)
C116—C117	1.518 (4)	C417—H417	0.9800
C117—C118	1.521 (5)	C418—H41C	0.9801
C117—H117	0.9800	C418—H41D	0.9801
C118—H11C	0.9801	C418—H41E	0.9801
C118—H11D	0.9801	C421—C422	1.383 (5)
C118—H11E	0.9801	C421—H421	0.9800
C121—C122	1.389 (4)	C422—C423	1.377 (5)
C121—H121	0.9800	C423—C424	1.376 (5)
C122—C123	1.382 (5)	C423—H423	0.9800
C123—C124	1.398 (5)	C424—C425	1.392 (4)
C123—H123	0.9800	C424—H424	0.9800
C124—C125	1.383 (5)	C425—H425	0.9800
C124—H124	0.9800	O1—C11	1.203 (5)
C125—H125	0.9800	O2—C21	1.220 (6)
C211—C212	1.398 (4)	C11—C12^i	1.497 (4)
C211—C216	1.400 (4)	C11—C12	1.497 (4)
C212—C213	1.397 (5)	C12—H12A	0.9801
C212—H212	0.9800	C12—H12B	0.9801
C213—C214	1.390 (5)	C12—H12C	0.9801
C213—H213	0.9800	C21—C22^ii	1.488 (5)
C214—C215	1.392 (5)	C21—C22	1.488 (5)
C214—H214	0.9800	C22—H22A	0.9801
C215—C216	1.389 (4)	C22—H22B	0.9801
C215—H215	0.9800	C22—H22C	0.9801
C111—Pd1—N11	81.62 (11)	C217—C218—H21C	109.5
C111—Pd1—N12	94.95 (12)	C217—C218—H21D	109.5
N11—Pd1—N12	174.30 (10)	H21C—C218—H21D	109.5
C111—Pd1—Cl11	175.05 (9)	C217—C218—H21E	109.5
N11—Pd1—Cl11	94.08 (7)	H21C—C218—H21E	109.5
N12—Pd1—Cl11	89.53 (7)	H21D—C218—H21E	109.5
C211—Pd2—N21	81.10 (11)	N22—C221—C222	121.4 (3)
C211—Pd2—N22	93.80 (12)	N22—C221—H221	119.3
N21—Pd2—N22	171.26 (10)	C222—C221—H221	119.3
C211—Pd2—Cl21	174.28 (9)	C223—C222—C221	120.4 (3)
N21—Pd2—Cl21	93.47 (7)	C223—C222—Cl22	120.3 (3)
N22—Pd2—Cl21	91.81 (8)	C221—C222—Cl22	119.2 (3)
C311—Pd3—N31	81.08 (11)	C222—C223—C224	118.1 (3)
C311—Pd3—N32	95.15 (12)	C222—C223—H223	120.9
N31—Pd3—N32	174.67 (10)	C224—C223—H223	120.9
C311—Pd3—Cl31	173.94 (9)	C225—C224—C223	119.2 (3)
N31—Pd3—Cl31	92.86 (7)	C225—C224—H224	120.4
N32—Pd3—Cl31	90.90 (8)	C223—C224—H224	120.4
C411—Pd4—N41	81.68 (11)	N22—C225—C224	122.8 (3)
C411—Pd4—N42	94.64 (11)	N22—C225—H225	118.6
N41—Pd4—N42	175.37 (10)	C224—C225—H225	118.6
C411—Pd4—Cl41	174.86 (9)	C312—C311—C316	118.7 (3)
N41—Pd4—Cl41	93.94 (7)	C312—C311—Pd3	127.1 (2)
N42—Pd4—Cl41	89.86 (7)	C316—C311—Pd3	114.2 (2)
C117—N11—Pd1	111.70 (18)	C313—C312—C311	120.7 (3)
C117—N11—H11A	109.3	C313—C312—H312	119.6
Pd1—N11—H11A	109.3	C311—C312—H312	119.6
C117—N11—H11B	109.3	C314—C313—C312	120.2 (3)
Pd1—N11—H11B	109.3	C314—C313—H313	119.9
H11A—N11—H11B	107.9	C312—C313—H313	119.9
C217—N21—Pd2	108.81 (17)	C313—C314—C315	119.5 (3)
C217—N21—H21A	109.9	C313—C314—H314	120.2
Pd2—N21—H21A	109.9	C315—C314—H314	120.2
C217—N21—H21B	109.9	C316—C315—C314	120.7 (3)
Pd2—N21—H21B	109.9	C316—C315—H315	119.6
H21A—N21—H21B	108.3	C314—C315—H315	119.6
C317—N31—Pd3	109.90 (17)	C315—C316—C311	120.1 (3)
C317—N31—H31A	109.7	C315—C316—C317	123.6 (3)
Pd3—N31—H31A	109.7	C311—C316—C317	116.3 (3)
C317—N31—H31B	109.7	N31—C317—C316	105.6 (2)
Pd3—N31—H31B	109.7	N31—C317—C318	111.1 (2)
H31A—N31—H31B	108.2	C316—C317—C318	116.1 (3)
C417—N41—Pd4	110.36 (19)	N31—C317—H317	107.9
C417—N41—H41A	109.6	C316—C317—H317	107.9
Pd4—N41—H41A	109.6	C318—C317—H317	107.9
C417—N41—H41B	109.6	C317—C318—H31C	109.5
Pd4—N41—H41B	109.6	C317—C318—H31D	109.5
H41A—N41—H41B	108.1	H31C—C318—H31D	109.5
C121—N12—C125	118.8 (3)	C317—C318—H31E	109.5
C121—N12—Pd1	122.1 (2)	H31C—C318—H31E	109.5
C125—N12—Pd1	118.3 (2)	H31D—C318—H31E	109.5
C221—N22—C225	118.1 (3)	N32—C321—C322	121.1 (3)
C221—N22—Pd2	124.2 (2)	N32—C321—H321	119.4
C225—N22—Pd2	117.3 (2)	C322—C321—H321	119.4
C321—N32—C325	118.3 (3)	C323—C322—C321	121.1 (3)
C321—N32—Pd3	123.0 (2)	C323—C322—Cl32	119.4 (3)
C325—N32—Pd3	118.3 (2)	C321—C322—Cl32	119.4 (2)
C425—N42—C421	118.5 (3)	C322—C323—C324	117.9 (3)
C425—N42—Pd4	120.7 (2)	C322—C323—H323	121.0
C421—N42—Pd4	120.6 (2)	C324—C323—H323	121.0
C112—C111—C116	118.3 (3)	C323—C324—C325	118.9 (3)
C112—C111—Pd1	126.6 (2)	C323—C324—H324	120.6
C116—C111—Pd1	114.9 (2)	C325—C324—H324	120.6
C113—C112—C111	120.7 (3)	N32—C325—C324	122.6 (3)
C113—C112—H112	119.7	N32—C325—H325	118.7
C111—C112—H112	119.7	C324—C325—H325	118.7
C114—C113—C112	120.6 (3)	C412—C411—C416	118.7 (3)
C114—C113—H113	119.7	C412—C411—Pd4	126.9 (3)
C112—C113—H113	119.7	C416—C411—Pd4	114.3 (2)
C113—C114—C115	120.2 (3)	C411—C412—C413	120.4 (3)
C113—C114—H114	119.9	C411—C412—H412	119.8
C115—C114—H114	119.9	C413—C412—H412	119.8
C114—C115—C116	119.1 (3)	C414—C413—C412	120.7 (3)
C114—C115—H115	120.5	C414—C413—H413	119.7
C116—C115—H115	120.5	C412—C413—H413	119.7
C115—C116—C111	121.1 (3)	C413—C414—C415	119.9 (3)
C115—C116—C117	122.2 (3)	C413—C414—H414	120.1
C111—C116—C117	116.6 (3)	C415—C414—H414	120.1
N11—C117—C116	105.9 (2)	C416—C415—C414	119.5 (3)
N11—C117—C118	110.2 (3)	C416—C415—H415	120.2
C116—C117—C118	112.6 (3)	C414—C415—H415	120.2
N11—C117—H117	109.3	C415—C416—C411	120.7 (3)
C116—C117—H117	109.3	C415—C416—C417	123.3 (3)
C118—C117—H117	109.3	C411—C416—C417	116.0 (3)
C117—C118—H11C	109.5	N41—C417—C416	106.0 (3)
C117—C118—H11D	109.5	N41—C417—C418	109.5 (3)
H11C—C118—H11D	109.5	C416—C417—C418	112.0 (3)
C117—C118—H11E	109.5	N41—C417—H417	109.8
H11C—C118—H11E	109.5	C416—C417—H417	109.8
H11D—C118—H11E	109.5	C418—C417—H417	109.8
N12—C121—C122	121.2 (3)	C417—C418—H41C	109.5
N12—C121—H121	119.4	C417—C418—H41D	109.5
C122—C121—H121	119.4	H41C—C418—H41D	109.5
C123—C122—C121	120.8 (3)	C417—C418—H41E	109.5
C123—C122—Cl12	119.8 (3)	H41C—C418—H41E	109.5
C121—C122—Cl12	119.4 (3)	H41D—C418—H41E	109.5
C122—C123—C124	117.6 (3)	N42—C421—C422	120.9 (3)
C122—C123—H123	121.2	N42—C421—H421	119.5
C124—C123—H123	121.2	C422—C421—H421	119.5
C125—C124—C123	119.3 (3)	C423—C422—C421	120.7 (3)
C125—C124—H124	120.3	C423—C422—Cl42	121.1 (3)
C123—C124—H124	120.3	C421—C422—Cl42	118.2 (3)
N12—C125—C124	122.3 (3)	C424—C423—C422	118.5 (3)
N12—C125—H125	118.9	C424—C423—H423	120.8
C124—C125—H125	118.9	C422—C423—H423	120.8
C212—C211—C216	118.9 (3)	C423—C424—C425	118.9 (3)
C212—C211—Pd2	126.8 (2)	C423—C424—H424	120.6
C216—C211—Pd2	114.3 (2)	C425—C424—H424	120.6
C213—C212—C211	120.8 (3)	N42—C425—C424	122.5 (3)
C213—C212—H212	119.6	N42—C425—H425	118.7
C211—C212—H212	119.6	C424—C425—H425	118.7
C214—C213—C212	119.6 (3)	O1—C11—C12^i	121.9 (2)
C214—C213—H213	120.2	O1—C11—C12	122.0 (2)
C212—C213—H213	120.2	C12^i—C11—C12	116.1 (4)
C213—C214—C215	119.9 (3)	C11—C12—H12A	109.5
C213—C214—H214	120.1	C11—C12—H12B	109.5
C215—C214—H214	120.1	H12A—C12—H12B	109.5
C216—C215—C214	120.6 (3)	C11—C12—H12C	109.5
C216—C215—H215	119.7	H12A—C12—H12C	109.5
C214—C215—H215	119.7	H12B—C12—H12C	109.5
C215—C216—C211	120.2 (3)	O2—C21—C22^ii	121.9 (2)
C215—C216—C217	124.0 (3)	O2—C21—C22	121.9 (2)
C211—C216—C217	115.9 (3)	C22^ii—C21—C22	116.3 (5)
N21—C217—C216	105.8 (2)	C21—C22—H22A	109.5
N21—C217—C218	110.7 (2)	C21—C22—H22B	109.5
C216—C217—C218	116.1 (3)	H22A—C22—H22B	109.5
N21—C217—H217	108.0	C21—C22—H22C	109.5
C216—C217—H217	108.0	H22A—C22—H22C	109.5
C218—C217—H217	108.0	H22B—C22—H22C	109.5

Symmetry codes: (i) −x, y, −z+3/2; (ii) −x+1, y, −z+3/2.

Hydrogen-bond geometry (Å, º)

D—H···A	D—H	H···A	D···A	D—H···A
N11—H11A···Cl41	0.95	2.33	3.251 (3)	164
N11—H11B···Cl11^iii	0.95	2.45	3.363 (3)	160
N21—H21A···Cl21^i	0.95	2.59	3.422 (3)	147
N21—H21B···Cl31^iv	0.95	2.43	3.366 (3)	170
N31—H31A···Cl31^ii	0.95	2.47	3.326 (2)	151
N31—H31B···Cl21^v	0.95	2.50	3.434 (3)	170
N41—H41A···Cl11	0.95	2.43	3.371 (3)	171
N41—H41B···Cl41^iii	0.95	2.36	3.283 (3)	164

Symmetry codes: (i) −x, y, −z+3/2; (ii) −x+1, y, −z+3/2; (iii) x, −y+1, −z+2; (iv) −x+1/2, y−1/2, −z+3/2; (v) −x+1/2, y+1/2, −z+3/2.