Structures of trans-[PtCl₂(PBz₃)₂], trans-[PtI₂(PBz₃)₂], trans-[Pt(NCS)₂(PBz₃)₂]·0.5C₆H₆ and trans-[PdI₂(PBz₃)₂]

A series of structures of trans-[MX₂(PBz₃)₂] [M = Pt, X = Cl^-; PBz₃ = tribenzylphosphine (1), I^-, trans-diiodobis(tribenzylphosphine)platinum(II) (2), and NCS^-, trans-di(thiocyanate)bis(tribenzylphosphine)platinum(II) (3); M = Pd, X = I^-, trans-diiodobis(tribenzylphosphine)palladium(II) (4)] have been characterized by X-ray crystallography. In all compounds each tribenzylphosphine has one benzylcarbon close to the coordination plane. In (1), (2) and (4) those (in-plane) C atoms, from the two different PBz₃, exhibit an anti conformation along the P-P axis, while (3) has the gauche conformation. Root mean square (RMS) calculations and half-normal probability plots show that the complexes in (2) and (4) are very similar and the only significant differences between them are the M-P bonds, 2.354 (4) and 2.330 (5) Å, and the M-I bond distances, 2.604 (1) and 2.611 (2) Å, for Pd and Pt, respectively. Calculations of the steric demand of the PBz₃ ligands based on the Tolman model gave values ranging from 155 to 178° for the effective and 156 to 179° for the Tolman angles, respectively.

Computing details

For all compounds, data collection: Bruker SMART; cell refinement: Bruker SMART; data reduction: Bruker SAINT; program(s) used to solve structure: SHELXS97 (Sheldrick, 1990); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: Bruker SHELXTL; software used to prepare material for publication: Bruker SHELXTL.

(1)

Crystal data

[PtCl2(PBz3)2]	Z = 2
Mr = 874.69	F(000) = 872
Triclinic, P1	Dx = 1.547 Mg m^−3
a = 9.4657 (19) Å	Mo Kα radiation, λ = 0.71073 Å
b = 10.609 (2) Å	Cell parameters from 8192 reflections
c = 19.018 (4) Å	θ = 2.5–29°
α = 82.50 (3)°	µ = 3.99 mm^−1
β = 82.75 (3)°	T = 293 K
γ = 88.59 (3)°	Rectangle, yellow
V = 1878.2 (6) Å^3	0.20 × 0.15 × 0.08 mm

Data collection

Bruker SMART CCD diffractometer	11405 independent reflections
Radiation source: rotating anode	8135 reflections with I > 2σ(I)
Graphite monochromator	Rint = 0.026
ω scans	θmax = 31.9°, θmin = 1.1°
Absorption correction: empirical (using intensity measurements) absorption corrections using SADABS (Sheldrick, 1999)	h = −13→13
Tmin = 0.428, Tmax = 0.622	k = −15→13
20587 measured reflections	l = −26→28

Refinement

Refinement on F^2	0 restraints
Least-squares matrix: full	Primary atom site location: structure-invariant direct methods
R[F^2 > 2σ(F^2)] = 0.031	Secondary atom site location: difference Fourier map
wR(F^2) = 0.080	w = 1/[σ^2(Fo^2) + (0.0395P)^2 + 0.5874P] where P = (Fo^2 + 2Fc^2)/3
S = 1.01	(Δ/σ)max = 0.001
11405 reflections	Δρmax = 0.86 e Å^−3
427 parameters	Δρmin = −1.49 e Å^−3

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
Pt1	0.0000	0.0000	0.0000	0.04048 (5)
Pt2	1.0000	0.5000	0.5000	0.03658 (5)
Cl1	0.10839 (11)	0.07280 (11)	0.08900 (5)	0.0624 (2)
Cl2	1.11067 (12)	0.45331 (9)	0.39126 (5)	0.0622 (3)
P1	0.17411 (9)	0.08528 (9)	−0.08942 (4)	0.04408 (18)
P2	1.03885 (9)	0.71472 (7)	0.46996 (4)	0.03942 (17)
C11	0.3183 (4)	0.1651 (4)	−0.05773 (19)	0.0601 (9)
H11A	0.2762	0.2317	−0.0313	0.072*
H11B	0.3615	0.1039	−0.0241	0.072*
C111	0.4363 (4)	0.2237 (4)	−0.11241 (18)	0.0522 (8)
C112	0.5603 (4)	0.1569 (4)	−0.1300 (2)	0.0631 (10)
H112	0.5688	0.0725	−0.1103	0.076*
C113	0.6722 (4)	0.2139 (6)	−0.1766 (3)	0.0761 (14)
H113	0.7549	0.1678	−0.1880	0.091*
C114	0.6603 (5)	0.3377 (6)	−0.2054 (2)	0.0781 (14)
H114	0.7353	0.3760	−0.2366	0.094*
C115	0.5380 (5)	0.4065 (5)	−0.1888 (2)	0.0751 (13)
H115	0.5301	0.4908	−0.2087	0.090*
C116	0.4268 (4)	0.3490 (4)	−0.1423 (2)	0.0627 (10)
H116	0.3444	0.3955	−0.1310	0.075*
C12	0.1051 (4)	0.1954 (4)	−0.16017 (18)	0.0539 (8)
H12A	0.1809	0.2090	−0.1996	0.065*
H12B	0.0294	0.1519	−0.1770	0.065*
C121	0.0479 (4)	0.3250 (4)	−0.1450 (2)	0.0511 (8)
C122	0.0614 (6)	0.4225 (5)	−0.2001 (3)	0.0888 (16)
H122	0.1074	0.4086	−0.2446	0.107*
C123	0.0070 (7)	0.5412 (6)	−0.1895 (4)	0.117 (2)
H123	0.0167	0.6066	−0.2274	0.140*
C124	−0.0604 (6)	0.5651 (5)	−0.1251 (4)	0.0967 (17)
H124	−0.0942	0.6463	−0.1185	0.116*
C125	−0.0772 (6)	0.4689 (5)	−0.0713 (3)	0.0893 (15)
H125	−0.1261	0.4830	−0.0274	0.107*
C126	−0.0222 (5)	0.3484 (4)	−0.0808 (2)	0.0720 (12)
H126	−0.0334	0.2831	−0.0428	0.086*
C13	0.2571 (4)	−0.0295 (4)	−0.14688 (18)	0.0559 (9)
H13A	0.1813	−0.0695	−0.1655	0.067*
H13B	0.3134	0.0184	−0.1873	0.067*
C131	0.3509 (4)	−0.1337 (3)	−0.11626 (18)	0.0510 (8)
C132	0.3146 (5)	−0.2047 (4)	−0.0504 (2)	0.0707 (11)
H132	0.2304	−0.1862	−0.0226	0.085*
C133	0.4016 (5)	−0.3036 (5)	−0.0248 (3)	0.0806 (13)
H133	0.3760	−0.3499	0.0198	0.097*
C134	0.5255 (5)	−0.3326 (5)	−0.0658 (3)	0.0797 (13)
H134	0.5824	−0.4006	−0.0500	0.096*
C135	0.5636 (5)	−0.2608 (5)	−0.1294 (3)	0.0817 (14)
H135	0.6488	−0.2787	−0.1566	0.098*
C136	0.4786 (5)	−0.1613 (4)	−0.1550 (2)	0.0689 (11)
H136	0.5078	−0.1128	−0.1985	0.083*
C21	1.1360 (4)	0.7623 (3)	0.38106 (18)	0.0501 (8)
H21A	1.2303	0.7241	0.3800	0.060*
H21B	1.0878	0.7262	0.3464	0.060*
C211	1.1530 (4)	0.9024 (3)	0.35686 (17)	0.0499 (8)
C212	1.2584 (4)	0.9716 (4)	0.3780 (2)	0.0594 (9)
H212	1.3190	0.9316	0.4090	0.071*
C213	1.2749 (5)	1.0998 (4)	0.3535 (3)	0.0748 (13)
H213	1.3452	1.1454	0.3689	0.090*
C214	1.1880 (6)	1.1601 (4)	0.3065 (3)	0.0820 (15)
H214	1.1999	1.2461	0.2900	0.098*
C215	1.0844 (6)	1.0930 (4)	0.2844 (2)	0.0759 (13)
H215	1.0262	1.1337	0.2524	0.091*
C216	1.0647 (5)	0.9659 (4)	0.3090 (2)	0.0600 (10)
H216	0.9927	0.9218	0.2940	0.072*
C22	0.8752 (4)	0.8102 (3)	0.47386 (18)	0.0479 (7)
H22A	0.8200	0.7847	0.5198	0.057*
H22B	0.9019	0.8981	0.4731	0.057*
C221	0.7779 (3)	0.8062 (3)	0.41711 (17)	0.0436 (7)
C222	0.7148 (4)	0.9187 (3)	0.38967 (19)	0.0537 (8)
H222	0.7374	0.9949	0.4047	0.064*
C223	0.6196 (4)	0.9190 (4)	0.3408 (2)	0.0624 (10)
H223	0.5785	0.9952	0.3231	0.075*
C224	0.5846 (4)	0.8074 (5)	0.3176 (2)	0.0644 (11)
H224	0.5191	0.8078	0.2851	0.077*
C225	0.6475 (5)	0.6959 (4)	0.3431 (2)	0.0642 (11)
H225	0.6254	0.6205	0.3270	0.077*
C226	0.7438 (4)	0.6937 (3)	0.39279 (19)	0.0529 (8)
H226	0.7854	0.6172	0.4098	0.064*
C23	1.1250 (4)	0.7889 (3)	0.53496 (17)	0.0462 (7)
H23A	1.1535	0.8734	0.5127	0.055*
H23B	1.0528	0.7996	0.5748	0.055*
C231	1.2526 (3)	0.7263 (3)	0.56583 (17)	0.0450 (7)
C232	1.2533 (5)	0.7146 (4)	0.6385 (2)	0.0678 (11)
H232	1.1734	0.7398	0.6671	0.081*
C233	1.3708 (6)	0.6660 (5)	0.6701 (3)	0.0825 (14)
H233	1.3691	0.6598	0.7194	0.099*
C234	1.4891 (5)	0.6271 (4)	0.6293 (3)	0.0730 (12)
H234	1.5679	0.5945	0.6505	0.088*
C235	1.4896 (4)	0.6370 (5)	0.5573 (3)	0.0778 (13)
H235	1.5692	0.6098	0.5292	0.093*
C236	1.3728 (4)	0.6873 (5)	0.5250 (2)	0.0721 (12)
H236	1.3758	0.6947	0.4755	0.087*

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
Pt1	0.04031 (9)	0.04160 (10)	0.03843 (9)	0.00542 (7)	−0.00276 (6)	−0.00416 (7)
Pt2	0.04071 (9)	0.02995 (8)	0.03964 (9)	0.00229 (6)	−0.00342 (6)	−0.00858 (6)
Cl1	0.0649 (5)	0.0777 (7)	0.0463 (4)	−0.0126 (5)	−0.0075 (4)	−0.0116 (4)
Cl2	0.0892 (7)	0.0421 (4)	0.0512 (5)	−0.0002 (4)	0.0162 (4)	−0.0144 (4)
P1	0.0410 (4)	0.0473 (5)	0.0417 (4)	0.0052 (3)	−0.0015 (3)	−0.0018 (3)
P2	0.0470 (4)	0.0307 (4)	0.0415 (4)	0.0010 (3)	−0.0045 (3)	−0.0091 (3)
C11	0.055 (2)	0.074 (3)	0.0508 (19)	−0.0096 (19)	−0.0061 (16)	−0.0030 (18)
C111	0.0408 (17)	0.066 (2)	0.0506 (18)	−0.0039 (16)	−0.0079 (14)	−0.0066 (17)
C112	0.050 (2)	0.070 (3)	0.071 (2)	0.0009 (19)	−0.0113 (18)	−0.012 (2)
C113	0.044 (2)	0.109 (4)	0.077 (3)	−0.003 (2)	0.0008 (19)	−0.026 (3)
C114	0.067 (3)	0.102 (4)	0.062 (3)	−0.029 (3)	0.001 (2)	−0.005 (3)
C115	0.078 (3)	0.076 (3)	0.070 (3)	−0.018 (3)	−0.017 (2)	0.008 (2)
C116	0.059 (2)	0.061 (2)	0.068 (2)	0.0009 (19)	−0.0111 (18)	−0.0040 (19)
C12	0.0536 (19)	0.060 (2)	0.0455 (18)	0.0086 (17)	−0.0045 (14)	−0.0016 (16)
C121	0.0427 (17)	0.047 (2)	0.062 (2)	0.0044 (15)	−0.0077 (15)	−0.0002 (16)
C122	0.090 (3)	0.065 (3)	0.094 (3)	0.026 (3)	0.010 (3)	0.026 (3)
C123	0.107 (5)	0.073 (4)	0.148 (6)	0.030 (3)	0.008 (4)	0.037 (4)
C124	0.081 (3)	0.057 (3)	0.153 (5)	0.027 (3)	−0.022 (4)	−0.014 (3)
C125	0.101 (4)	0.072 (3)	0.096 (4)	0.024 (3)	−0.006 (3)	−0.026 (3)
C126	0.083 (3)	0.057 (3)	0.071 (3)	0.012 (2)	0.005 (2)	−0.007 (2)
C13	0.060 (2)	0.059 (2)	0.0458 (18)	0.0134 (17)	0.0012 (15)	−0.0069 (16)
C131	0.0531 (19)	0.0480 (19)	0.0517 (18)	0.0074 (15)	−0.0035 (15)	−0.0097 (15)
C132	0.064 (2)	0.069 (3)	0.070 (3)	0.020 (2)	0.006 (2)	0.005 (2)
C133	0.089 (3)	0.068 (3)	0.080 (3)	0.013 (3)	−0.010 (3)	0.006 (2)
C134	0.082 (3)	0.061 (3)	0.099 (4)	0.027 (2)	−0.024 (3)	−0.015 (3)
C135	0.067 (3)	0.083 (3)	0.092 (3)	0.027 (2)	0.003 (2)	−0.015 (3)
C136	0.065 (2)	0.070 (3)	0.068 (3)	0.020 (2)	0.004 (2)	−0.008 (2)
C21	0.066 (2)	0.0377 (17)	0.0460 (17)	−0.0006 (15)	−0.0013 (15)	−0.0100 (14)
C211	0.062 (2)	0.0401 (17)	0.0444 (17)	−0.0027 (15)	0.0087 (15)	−0.0090 (14)
C212	0.061 (2)	0.054 (2)	0.061 (2)	−0.0077 (18)	0.0048 (17)	−0.0084 (17)
C213	0.083 (3)	0.053 (2)	0.084 (3)	−0.024 (2)	0.025 (2)	−0.023 (2)
C214	0.116 (4)	0.041 (2)	0.075 (3)	0.003 (2)	0.036 (3)	−0.002 (2)
C215	0.106 (4)	0.056 (3)	0.057 (2)	0.015 (3)	0.010 (2)	0.003 (2)
C216	0.075 (3)	0.056 (2)	0.0473 (19)	0.001 (2)	−0.0033 (17)	−0.0048 (17)
C22	0.0556 (19)	0.0386 (17)	0.0525 (18)	0.0104 (14)	−0.0108 (15)	−0.0146 (14)
C221	0.0432 (16)	0.0407 (17)	0.0462 (16)	0.0006 (13)	−0.0021 (13)	−0.0066 (13)
C222	0.056 (2)	0.0427 (19)	0.064 (2)	0.0087 (15)	−0.0136 (16)	−0.0063 (16)
C223	0.058 (2)	0.064 (3)	0.064 (2)	0.0069 (19)	−0.0150 (18)	0.0032 (19)
C224	0.052 (2)	0.086 (3)	0.055 (2)	−0.006 (2)	−0.0096 (17)	−0.006 (2)
C225	0.069 (3)	0.063 (3)	0.064 (2)	−0.013 (2)	−0.010 (2)	−0.019 (2)
C226	0.065 (2)	0.0412 (18)	0.0532 (19)	−0.0001 (16)	−0.0116 (16)	−0.0060 (15)
C23	0.0519 (18)	0.0414 (17)	0.0479 (17)	0.0018 (14)	−0.0075 (14)	−0.0146 (14)
C231	0.0452 (16)	0.0386 (16)	0.0520 (18)	−0.0077 (13)	−0.0061 (13)	−0.0074 (14)
C232	0.070 (3)	0.079 (3)	0.056 (2)	0.017 (2)	−0.0146 (19)	−0.008 (2)
C233	0.098 (4)	0.090 (4)	0.063 (3)	0.019 (3)	−0.028 (3)	−0.009 (2)
C234	0.058 (2)	0.064 (3)	0.098 (4)	−0.006 (2)	−0.029 (2)	0.005 (2)
C235	0.048 (2)	0.090 (4)	0.089 (3)	0.005 (2)	0.001 (2)	−0.001 (3)
C236	0.062 (2)	0.092 (3)	0.059 (2)	0.009 (2)	−0.0022 (19)	−0.003 (2)

Geometric parameters (Å, º)

Pt1—Cl1	2.3092 (11)	C13—C131	1.504 (5)
Pt1—Cl1^i	2.3092 (11)	C131—C136	1.380 (5)
Pt1—P1	2.3219 (12)	C131—C132	1.383 (5)
Pt1—P1^i	2.3219 (12)	C132—C133	1.393 (6)
Pt2—P2	2.3019 (10)	C133—C134	1.374 (6)
Pt2—P2^ii	2.3019 (10)	C134—C135	1.356 (7)
Pt2—Cl2	2.3053 (10)	C135—C136	1.387 (6)
Pt2—Cl2^ii	2.3053 (10)	C21—C211	1.503 (5)
P1—C11	1.828 (4)	C211—C212	1.382 (5)
P1—C12	1.837 (4)	C211—C216	1.409 (6)
P1—C13	1.838 (4)	C212—C213	1.385 (6)
P2—C22	1.829 (3)	C213—C214	1.376 (7)
P2—C23	1.831 (3)	C214—C215	1.365 (7)
P2—C21	1.835 (3)	C215—C216	1.378 (6)
C11—C111	1.513 (5)	C22—C221	1.510 (4)
C111—C116	1.381 (5)	C221—C222	1.391 (5)
C111—C112	1.383 (5)	C221—C226	1.394 (5)
C112—C113	1.388 (6)	C222—C223	1.374 (5)
C113—C114	1.364 (7)	C223—C224	1.377 (6)
C114—C115	1.378 (7)	C224—C225	1.370 (7)
C115—C116	1.385 (6)	C225—C226	1.391 (5)
C12—C121	1.515 (5)	C23—C231	1.511 (5)
C121—C126	1.365 (5)	C231—C232	1.372 (5)
C121—C122	1.368 (6)	C231—C236	1.381 (5)
C122—C123	1.378 (8)	C232—C233	1.387 (6)
C123—C124	1.359 (8)	C233—C234	1.366 (7)
C124—C125	1.345 (7)	C234—C235	1.359 (6)
C125—C126	1.394 (6)	C235—C236	1.394 (6)
Cl1—Pt1—Cl1^i	180.00 (5)	C125—C124—C123	118.6 (5)
Cl1—Pt1—P1	92.93 (4)	C124—C125—C126	120.6 (5)
Cl1^i—Pt1—P1	87.07 (4)	C121—C126—C125	120.7 (4)
Cl1—Pt1—P1^i	87.07 (4)	C131—C13—P1	119.5 (2)
Cl1^i—Pt1—P1^i	92.93 (4)	C136—C131—C132	117.8 (4)
P1—Pt1—P1^i	180.00 (5)	C136—C131—C13	119.4 (3)
P2—Pt2—P2^ii	180.0	C132—C131—C13	122.8 (3)
P2—Pt2—Cl2	92.78 (4)	C131—C132—C133	121.3 (4)
P2^ii—Pt2—Cl2	87.22 (4)	C134—C133—C132	119.8 (4)
P2—Pt2—Cl2^ii	87.22 (4)	C135—C134—C133	119.1 (4)
P2^ii—Pt2—Cl2^ii	92.78 (4)	C134—C135—C136	121.5 (4)
Cl2—Pt2—Cl2^ii	180.0	C131—C136—C135	120.5 (4)
C11—P1—C12	107.81 (19)	C211—C21—P2	117.3 (2)
C11—P1—C13	107.06 (19)	C212—C211—C216	117.9 (4)
C12—P1—C13	97.14 (17)	C212—C211—C21	121.6 (4)
C11—P1—Pt1	114.66 (12)	C216—C211—C21	120.4 (4)
C12—P1—Pt1	114.11 (12)	C211—C212—C213	120.8 (4)
C13—P1—Pt1	114.44 (13)	C214—C213—C212	120.5 (4)
C22—P2—C23	97.68 (15)	C215—C214—C213	119.6 (4)
C22—P2—C21	105.82 (17)	C214—C215—C216	120.9 (5)
C23—P2—C21	107.99 (16)	C215—C216—C211	120.3 (4)
C22—P2—Pt2	113.50 (12)	C221—C22—P2	119.1 (2)
C23—P2—Pt2	114.46 (12)	C222—C221—C226	118.2 (3)
C21—P2—Pt2	115.61 (11)	C222—C221—C22	118.8 (3)
C111—C11—P1	118.3 (3)	C226—C221—C22	122.9 (3)
C116—C111—C112	118.2 (4)	C223—C222—C221	121.0 (4)
C116—C111—C11	120.4 (4)	C222—C223—C224	120.6 (4)
C112—C111—C11	121.2 (4)	C225—C224—C223	119.3 (4)
C111—C112—C113	121.0 (4)	C224—C225—C226	120.9 (4)
C114—C113—C112	119.7 (5)	C225—C226—C221	119.9 (4)
C113—C114—C115	120.5 (4)	C231—C23—P2	120.4 (2)
C114—C115—C116	119.5 (5)	C232—C231—C236	117.8 (4)
C111—C116—C115	121.1 (4)	C232—C231—C23	118.2 (3)
C121—C12—P1	120.3 (3)	C236—C231—C23	123.9 (3)
C126—C121—C122	118.3 (4)	C231—C232—C233	121.4 (4)
C126—C121—C12	123.7 (3)	C234—C233—C232	120.5 (4)
C122—C121—C12	117.9 (4)	C235—C234—C233	118.9 (4)
C121—C122—C123	120.0 (5)	C234—C235—C236	121.0 (4)
C124—C123—C122	121.7 (5)	C231—C236—C235	120.5 (4)
Cl1—Pt1—P1—C11	1.60 (16)	Pt2—P2—C21—C211	175.0 (3)
Cl1—Pt1—P1—C12	−123.44 (14)	Pt2—P2—C22—C221	−72.3 (3)
Cl1—Pt1—P1—C13	125.89 (14)	Pt2—P2—C23—C231	45.7 (3)
Cl2—Pt2—P2—C21	−1.08 (15)	P1—C11—C111—C112	−93.6 (4)
Cl2—Pt2—P2—C22	121.47 (12)	P1—C12—C121—C122	149.3 (4)
Cl2—Pt2—P2—C23	−127.56 (12)	P1—C13—C131—C132	44.7 (5)
Pt1—P1—C11—C111	−179.9 (3)	P2—C21—C211—C212	81.8 (4)
Pt1—P1—C12—C121	70.7 (3)	P2—C22—C221—C222	−139.4 (3)
Pt1—P1—C13—C131	−68.4 (3)	P2—C23—C231—C223	9.4 (5)

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

(2)

Crystal data

[PtI2(PBz3)2]	F(000) = 1016
Mr = 1057.59	Dx = 1.785 Mg m^−3
Monoclinic, Pn	Mo Kα radiation, λ = 0.71073 Å
a = 11.256 (2) Å	Cell parameters from 6340 reflections
b = 9.985 (2) Å	θ = 2.4–26.2°
c = 18.126 (4) Å	µ = 5.25 mm^−1
β = 105.05 (3)°	T = 293 K
V = 1967.3 (7) Å^3	Prism, orange
Z = 2	0.30 × 0.07 × 0.06 mm

Data collection

Bruker SMART CCD diffractometer	10810 independent reflections
Radiation source: rotating anode	7389 reflections with I > 2σ(I)
Graphite monochromator	Rint = 0.051
ω scans	θmax = 31.5°, θmin = 1.9°
Absorption correction: empirical (using intensity measurements) absorption corrections using SADABS (Sheldrick, 1999)	h = −16→15
Tmin = 0.427, Tmax = 0.605	k = −14→14
20794 measured reflections	l = −23→26

Refinement

Refinement on F^2	Primary atom site location: structure-invariant direct methods
Least-squares matrix: full	Secondary atom site location: difference Fourier map
R[F^2 > 2σ(F^2)] = 0.036	w = 1/[σ^2(Fo^2) + (0.0271P)^2] where P = (Fo^2 + 2Fc^2)/3
wR(F^2) = 0.071	(Δ/σ)max = 0.001
S = 0.90	Δρmax = 1.03 e Å^−3
10810 reflections	Δρmin = −0.98 e Å^−3
425 parameters	Absolute structure: Flack H D (1983), Acta Cryst. A39, 876-881
2 restraints	Absolute structure parameter: 0.449 (5)

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
Pt	−0.89149 (3)	−0.90344 (2)	−0.013556 (19)	0.03432 (6)
I1	−1.01257 (3)	−0.98630 (6)	−0.14889 (2)	0.06096 (16)
I2	−0.77027 (3)	−0.81999 (6)	0.12146 (2)	0.05836 (16)
P1	−0.70173 (16)	−0.9383 (2)	−0.03909 (11)	0.0364 (4)
P2	−1.08200 (17)	−0.8682 (2)	0.01176 (11)	0.0369 (4)
C11	−0.7033 (6)	−1.0094 (8)	−0.1327 (4)	0.0430 (17)
H11A	−0.7457	−1.0948	−0.1375	0.052*
H11B	−0.7517	−0.9506	−0.1717	0.052*
C111	−0.5801 (7)	−1.0315 (9)	−0.1499 (4)	0.0448 (19)
C112	−0.5130 (8)	−1.1501 (9)	−0.1263 (5)	0.056 (2)
H112	−0.5423	−1.2117	−0.0968	0.068*
C113	−0.4067 (7)	−1.1766 (11)	−0.1457 (5)	0.067 (3)
H113	−0.3639	−1.2554	−0.1292	0.081*
C114	−0.3624 (8)	−1.0879 (13)	−0.1892 (5)	0.077 (3)
H114	−0.2904	−1.1069	−0.2032	0.092*
C115	−0.4242 (9)	−0.9705 (13)	−0.2123 (5)	0.076 (3)
H115	−0.3929	−0.9097	−0.2413	0.092*
C116	−0.5336 (8)	−0.9409 (10)	−0.1928 (4)	0.059 (2)
H116	−0.5747	−0.8609	−0.2086	0.071*
C12	−0.6078 (6)	−0.7875 (7)	−0.0323 (4)	0.0401 (16)
H12A	−0.6011	−0.7483	0.0176	0.048*
H12B	−0.5257	−0.8154	−0.0334	0.048*
C121	−0.6468 (6)	−0.6771 (7)	−0.0909 (4)	0.0408 (17)
C122	−0.5555 (9)	−0.6013 (8)	−0.1111 (5)	0.052 (2)
H122	−0.4735	−0.6242	−0.0906	0.063*
C123	−0.5826 (9)	−0.4951 (9)	−0.1599 (5)	0.063 (2)
H123	−0.5190	−0.4479	−0.1720	0.075*
C124	−0.7020 (9)	−0.4567 (9)	−0.1913 (5)	0.064 (2)
H124	−0.7206	−0.3831	−0.2237	0.077*
C125	−0.7945 (8)	−0.5321 (10)	−0.1729 (5)	0.069 (2)
H125	−0.8765	−0.5104	−0.1947	0.083*
C126	−0.7660 (7)	−0.6387 (9)	−0.1227 (5)	0.058 (2)
H126	−0.8295	−0.6855	−0.1101	0.070*
C13	−0.5907 (7)	−1.0399 (8)	0.0320 (4)	0.0469 (19)
H13A	−0.5219	−1.0582	0.0106	0.056*
H13B	−0.5596	−0.9831	0.0763	0.056*
C131	−0.6256 (7)	−1.1689 (8)	0.0608 (4)	0.0470 (18)
C132	−0.5865 (8)	−1.1954 (10)	0.1379 (5)	0.076 (3)
H132	−0.5442	−1.1295	0.1706	0.091*
C133	−0.6085 (10)	−1.3170 (12)	0.1679 (7)	0.087 (4)
H133	−0.5847	−1.3294	0.2205	0.105*
C134	−0.6626 (11)	−1.4162 (11)	0.1237 (8)	0.080 (4)
H134	−0.6714	−1.4997	0.1444	0.096*
C135	−0.7057 (11)	−1.3935 (9)	0.0463 (8)	0.078 (3)
H135	−0.7484	−1.4602	0.0144	0.094*
C136	−0.6847 (8)	−1.2702 (9)	0.0164 (5)	0.059 (2)
H136	−0.7122	−1.2567	−0.0361	0.071*
C21	−1.0801 (7)	−0.7913 (8)	0.1046 (4)	0.0517 (19)
H21A	−1.0361	−0.8509	0.1447	0.062*
H21B	−1.0334	−0.7086	0.1093	0.062*
C211	−1.2049 (7)	−0.7597 (8)	0.1191 (4)	0.0431 (18)
C212	−1.2625 (7)	−0.6389 (10)	0.0952 (5)	0.053 (2)
H212	−1.2269	−0.5780	0.0685	0.063*
C213	−1.3737 (8)	−0.6091 (9)	0.1112 (5)	0.063 (2)
H213	−1.4147	−0.5302	0.0929	0.076*
C214	−1.4226 (7)	−0.6941 (11)	0.1533 (5)	0.066 (2)
H214	−1.4951	−0.6709	0.1656	0.079*
C215	−1.3664 (8)	−0.8159 (10)	0.1785 (4)	0.061 (2)
H215	−1.4010	−0.8747	0.2069	0.073*
C216	−1.2575 (7)	−0.8470 (9)	0.1602 (4)	0.054 (2)
H216	−1.2192	−0.9284	0.1760	0.065*
C22	−1.1730 (7)	−1.0203 (7)	0.0088 (4)	0.0458 (18)
H22A	−1.2531	−0.9934	0.0142	0.055*
H22B	−1.1859	−1.0580	−0.0420	0.055*
C221	−1.1279 (7)	−1.1321 (8)	0.0650 (4)	0.0456 (18)
C222	−1.2090 (9)	−1.1890 (9)	0.1017 (5)	0.061 (2)
H222	−1.2884	−1.1555	0.0938	0.073*
C223	−1.1697 (10)	−1.2977 (10)	0.1509 (5)	0.078 (3)
H223	−1.2237	−1.3383	0.1751	0.093*
C224	−1.0521 (12)	−1.3438 (11)	0.1630 (6)	0.083 (3)
H224	−1.0266	−1.4157	0.1959	0.100*
C225	−0.9726 (10)	−1.2878 (10)	0.1287 (6)	0.084 (3)
H225	−0.8930	−1.3210	0.1374	0.100*
C226	−1.0098 (8)	−1.1798 (8)	0.0800 (5)	0.061 (2)
H226	−0.9539	−1.1392	0.0572	0.073*
C23	−1.1942 (6)	−0.7745 (8)	−0.0605 (4)	0.0460 (18)
H23A	−1.2208	−0.8326	−0.1046	0.055*
H23B	−1.2653	−0.7600	−0.0406	0.055*
C231	−1.1615 (7)	−0.6398 (8)	−0.0896 (4)	0.0445 (18)
C232	−1.2361 (8)	−0.5949 (9)	−0.1583 (5)	0.065 (2)
H232	−1.3000	−0.6488	−0.1855	0.078*
C233	−1.2170 (12)	−0.4705 (11)	−0.1873 (6)	0.087 (3)
H233	−1.2696	−0.4396	−0.2325	0.104*
C234	−1.1172 (12)	−0.3912 (10)	−0.1477 (8)	0.087 (4)
H234	−1.1006	−0.3096	−0.1677	0.104*
C235	−1.0470 (11)	−0.4349 (11)	−0.0810 (7)	0.084 (3)
H235	−0.9840	−0.3801	−0.0537	0.101*
C236	−1.0642 (9)	−0.5586 (9)	−0.0508 (6)	0.075 (3)
H236	−1.0116	−0.5873	−0.0051	0.090*

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
Pt	0.03111 (10)	0.03849 (11)	0.03231 (10)	−0.00346 (12)	0.00634 (7)	−0.00171 (12)
I1	0.0390 (3)	0.0993 (5)	0.0427 (3)	−0.0116 (3)	0.0073 (2)	−0.0208 (3)
I2	0.0401 (3)	0.0908 (5)	0.0428 (3)	−0.0121 (3)	0.0085 (2)	−0.0192 (3)
P1	0.0309 (10)	0.0401 (10)	0.0367 (10)	−0.0026 (9)	0.0059 (8)	−0.0024 (10)
P2	0.0327 (10)	0.0429 (10)	0.0341 (10)	−0.0015 (10)	0.0069 (8)	−0.0005 (10)
C11	0.035 (4)	0.060 (5)	0.035 (4)	0.000 (4)	0.010 (3)	−0.003 (4)
C111	0.035 (4)	0.056 (5)	0.042 (4)	−0.001 (4)	0.008 (3)	−0.015 (4)
C112	0.058 (5)	0.055 (5)	0.060 (5)	−0.011 (4)	0.023 (4)	−0.011 (4)
C113	0.047 (5)	0.088 (7)	0.072 (5)	0.007 (5)	0.024 (4)	−0.025 (5)
C114	0.042 (5)	0.128 (10)	0.063 (6)	−0.026 (6)	0.018 (4)	−0.037 (6)
C115	0.065 (6)	0.121 (9)	0.051 (5)	−0.040 (6)	0.029 (5)	−0.016 (6)
C116	0.070 (6)	0.073 (6)	0.035 (4)	−0.008 (5)	0.015 (4)	−0.003 (4)
C12	0.031 (4)	0.045 (4)	0.043 (4)	−0.002 (3)	0.008 (3)	0.002 (3)
C121	0.045 (4)	0.041 (4)	0.038 (4)	−0.004 (3)	0.013 (3)	−0.002 (3)
C122	0.056 (5)	0.042 (5)	0.062 (5)	−0.006 (4)	0.021 (4)	−0.002 (4)
C123	0.070 (6)	0.050 (5)	0.070 (6)	−0.010 (4)	0.021 (5)	0.006 (4)
C124	0.089 (7)	0.048 (5)	0.052 (5)	−0.002 (5)	0.015 (5)	0.007 (4)
C125	0.062 (5)	0.071 (6)	0.063 (5)	0.006 (5)	−0.002 (4)	0.009 (5)
C126	0.042 (4)	0.069 (6)	0.060 (5)	−0.006 (4)	0.008 (4)	0.003 (4)
C13	0.047 (4)	0.053 (5)	0.038 (4)	0.000 (4)	0.006 (3)	−0.006 (4)
C131	0.041 (4)	0.049 (5)	0.050 (4)	0.005 (3)	0.008 (3)	0.003 (4)
C132	0.074 (6)	0.066 (6)	0.071 (5)	−0.021 (5)	−0.012 (5)	0.030 (5)
C133	0.077 (7)	0.087 (8)	0.085 (7)	0.012 (6)	−0.001 (6)	0.032 (6)
C134	0.076 (8)	0.056 (7)	0.107 (10)	0.017 (5)	0.022 (7)	0.027 (6)
C135	0.085 (7)	0.047 (6)	0.108 (9)	−0.016 (5)	0.035 (6)	−0.026 (5)
C136	0.078 (6)	0.051 (5)	0.051 (5)	−0.009 (4)	0.020 (4)	−0.004 (4)
C21	0.045 (4)	0.060 (5)	0.048 (4)	0.008 (4)	0.007 (4)	−0.002 (4)
C211	0.041 (4)	0.052 (5)	0.036 (4)	−0.001 (4)	0.010 (3)	−0.010 (4)
C212	0.050 (5)	0.054 (5)	0.056 (5)	−0.001 (4)	0.015 (4)	−0.006 (4)
C213	0.051 (5)	0.065 (6)	0.072 (5)	0.011 (4)	0.011 (4)	−0.010 (5)
C214	0.032 (4)	0.102 (8)	0.064 (5)	−0.003 (5)	0.014 (4)	−0.025 (6)
C215	0.061 (5)	0.076 (7)	0.044 (4)	−0.013 (5)	0.010 (4)	−0.015 (4)
C216	0.051 (5)	0.065 (5)	0.047 (4)	−0.003 (4)	0.014 (4)	−0.009 (4)
C22	0.046 (4)	0.047 (5)	0.044 (4)	−0.008 (4)	0.011 (3)	−0.004 (4)
C221	0.053 (5)	0.045 (5)	0.040 (4)	−0.008 (4)	0.015 (4)	−0.007 (3)
C222	0.074 (6)	0.048 (5)	0.064 (5)	−0.008 (5)	0.022 (5)	−0.004 (4)
C223	0.106 (9)	0.063 (6)	0.074 (6)	−0.021 (6)	0.041 (6)	0.007 (5)
C224	0.118 (10)	0.060 (7)	0.074 (7)	0.001 (6)	0.029 (7)	0.012 (5)
C225	0.100 (8)	0.059 (6)	0.097 (7)	0.024 (6)	0.036 (6)	0.022 (6)
C226	0.072 (6)	0.044 (5)	0.075 (6)	0.009 (4)	0.034 (5)	0.008 (4)
C23	0.033 (4)	0.057 (5)	0.042 (4)	0.004 (3)	0.000 (3)	0.003 (4)
C231	0.047 (4)	0.046 (4)	0.040 (4)	0.006 (3)	0.010 (3)	0.002 (3)
C232	0.067 (5)	0.061 (5)	0.059 (5)	0.004 (5)	0.003 (4)	0.006 (4)
C233	0.105 (9)	0.074 (7)	0.080 (7)	0.022 (7)	0.022 (6)	0.037 (6)
C234	0.099 (10)	0.045 (7)	0.127 (12)	0.019 (6)	0.048 (9)	0.022 (6)
C235	0.084 (8)	0.058 (6)	0.103 (9)	−0.011 (6)	0.011 (7)	0.008 (6)
C236	0.060 (5)	0.060 (6)	0.092 (7)	−0.006 (5)	−0.005 (5)	0.011 (5)

Geometric parameters (Å, º)

Pt—P1	2.3262 (19)	C131—C132	1.377 (10)
Pt—P2	2.333 (2)	C132—C133	1.379 (13)
Pt—I2	2.6099 (9)	C133—C134	1.318 (14)
Pt—I1	2.6122 (9)	C134—C135	1.380 (15)
P1—C12	1.826 (7)	C135—C136	1.391 (13)
P1—C11	1.835 (7)	C21—C211	1.527 (10)
P1—C13	1.848 (7)	C211—C216	1.378 (11)
P2—C22	1.825 (7)	C211—C212	1.384 (11)
P2—C23	1.825 (7)	C212—C213	1.389 (11)
P2—C21	1.846 (8)	C213—C214	1.350 (12)
C11—C111	1.515 (10)	C214—C215	1.392 (13)
C111—C116	1.382 (11)	C215—C216	1.385 (11)
C111—C112	1.410 (12)	C22—C221	1.508 (10)
C112—C113	1.357 (11)	C221—C226	1.372 (11)
C113—C114	1.364 (13)	C221—C222	1.382 (12)
C114—C115	1.372 (14)	C222—C223	1.402 (13)
C115—C116	1.397 (13)	C223—C224	1.365 (14)
C12—C121	1.515 (9)	C224—C225	1.337 (13)
C121—C126	1.371 (10)	C225—C226	1.388 (11)
C121—C122	1.399 (11)	C23—C231	1.524 (10)
C122—C123	1.364 (12)	C231—C232	1.384 (10)
C123—C124	1.372 (12)	C231—C236	1.397 (11)
C124—C125	1.394 (12)	C232—C233	1.387 (13)
C125—C126	1.384 (12)	C233—C234	1.409 (15)
C13—C131	1.481 (10)	C234—C235	1.335 (15)
C131—C136	1.354 (11)	C235—C236	1.385 (13)
P1—Pt—P2	179.86 (9)	C131—C13—P1	122.0 (5)
P1—Pt—I2	87.19 (5)	C136—C131—C132	116.0 (8)
P2—Pt—I2	92.92 (5)	C136—C131—C13	125.0 (7)
P1—Pt—I1	92.74 (5)	C132—C131—C13	118.7 (7)
P2—Pt—I1	87.15 (5)	C131—C132—C133	121.8 (9)
I2—Pt—I1	179.81 (2)	C134—C133—C132	121.6 (11)
C12—P1—C11	104.4 (4)	C133—C134—C135	118.6 (10)
C12—P1—C13	97.5 (3)	C134—C135—C136	119.4 (9)
C11—P1—C13	106.0 (4)	C131—C136—C135	122.4 (9)
C12—P1—Pt	114.1 (3)	C211—C21—P2	116.7 (5)
C11—P1—Pt	116.9 (2)	C216—C211—C212	119.2 (8)
C13—P1—Pt	115.6 (3)	C216—C211—C21	120.4 (7)
C22—P2—C23	97.3 (3)	C212—C211—C21	120.2 (7)
C22—P2—C21	104.3 (4)	C211—C212—C213	119.7 (9)
C23—P2—C21	106.5 (4)	C214—C213—C212	120.3 (9)
C22—P2—Pt	114.0 (3)	C213—C214—C215	121.2 (8)
C23—P2—Pt	115.9 (3)	C216—C215—C214	118.2 (9)
C21—P2—Pt	116.6 (3)	C211—C216—C215	121.3 (9)
C111—C11—P1	117.2 (5)	C221—C22—P2	120.5 (5)
C116—C111—C112	118.0 (8)	C226—C221—C222	119.3 (8)
C116—C111—C11	121.4 (8)	C226—C221—C22	121.9 (7)
C112—C111—C11	120.5 (8)	C222—C221—C22	118.7 (8)
C113—C112—C111	121.6 (9)	C221—C222—C223	119.0 (9)
C112—C113—C114	120.1 (10)	C224—C223—C222	119.7 (9)
C113—C114—C115	119.9 (9)	C225—C224—C223	121.5 (10)
C114—C115—C116	120.9 (9)	C224—C225—C226	119.5 (10)
C111—C116—C115	119.4 (9)	C221—C226—C225	120.8 (9)
C121—C12—P1	119.7 (5)	C231—C23—P2	121.1 (5)
C126—C121—C122	116.3 (7)	C232—C231—C236	118.6 (8)
C126—C121—C12	124.9 (7)	C232—C231—C23	116.9 (7)
C122—C121—C12	118.6 (7)	C236—C231—C23	124.5 (7)
C123—C122—C121	122.4 (8)	C231—C232—C233	120.9 (9)
C122—C123—C124	121.1 (8)	C232—C233—C234	119.5 (10)
C123—C124—C125	117.6 (8)	C235—C234—C233	119.0 (11)
C126—C125—C124	120.9 (8)	C234—C235—C236	122.6 (11)
C121—C126—C125	121.8 (8)	C235—C236—C231	119.4 (9)
I1—Pt—P1—C11	−2.1 (3)	I2—Pt—P2—C21	3.9 (3)
I1—Pt—P1—C12	120.1 (2)	I2—Pt—P2—C22	−117.8 (3)
I1—Pt—P1—C13	−128.0 (3)	I2—Pt—P2—C23	130.5 (3)
I1—Pt—P2—C21	−175.9 (3)	P1—C11—C111—C112	85.3 (8)
I1—Pt—P2—C22	62.4 (3)	P1—C12—C121—C122	−147.5 (6)
I1—Pt—P2—C23	−49.3 (3)	P1—C13—C131—C132	−136.4 (7)
I2—Pt—P1—C11	178.1 (3)	P2—C21—C211—C212	−86.9 (8)
I2—Pt—P1—C12	−59.7 (2)	P2—C22—C221—C222	133.4 (7)
I2—Pt—P1—C13	52.2 (3)	P2—C23—C231—C232	161.5 (6)

(3)

Crystal data

[Pt(NCS)2(PBz3)2]	Z = 2
Mr = 959.00	F(000) = 962
Triclinic, P1	Dx = 1.510 Mg m^−3
a = 9.5006 (19) Å	Mo Kα radiation, λ = 0.71073 Å
b = 11.800 (2) Å	Cell parameters from 4783 reflections
c = 19.112 (4) Å	θ = 2.4–22.6°
α = 83.99 (3)°	µ = 3.54 mm^−1
β = 89.87 (3)°	T = 293 K
γ = 81.98 (3)°	Prism, white
V = 2109.7 (7) Å^3	0.30 × 0.06 × 0.05 mm

Data collection

Bruker SMART CCD diffractometer	11257 independent reflections
Radiation source: rotating anode	6396 reflections with I > 2σ(I)
Graphite monochromator	Rint = 0.053
ω scans	θmax = 29.1°, θmin = 2.1°
Absorption correction: empirical (using intensity measurements) absorption corrections using SADABS (Sheldrick, 1999)	h = −12→13
Tmin = 0.529, Tmax = 0.736	k = −13→16
21262 measured reflections	l = −26→26

Refinement

Refinement on F^2	0 restraints
Least-squares matrix: full	Primary atom site location: structure-invariant direct methods
R[F^2 > 2σ(F^2)] = 0.043	Secondary atom site location: difference Fourier map
wR(F^2) = 0.087	w = 1/[σ^2(Fo^2) + (0.031P)^2] where P = (Fo^2 + 2Fc^2)/3
S = 0.87	(Δ/σ)max < 0.001
11257 reflections	Δρmax = 0.75 e Å^−3
487 parameters	Δρmin = −0.95 e Å^−3

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
Pt	0.17576 (2)	0.025030 (18)	0.224074 (10)	0.04052 (7)
P1	0.33811 (13)	0.13610 (11)	0.26172 (7)	0.0429 (3)
P2	0.02588 (14)	−0.10496 (11)	0.19795 (7)	0.0443 (3)
S1	−0.22323 (17)	0.23635 (15)	0.31780 (9)	0.0760 (5)
S2	0.54744 (19)	−0.23791 (16)	0.14653 (10)	0.0869 (5)
N1	0.0154 (5)	0.1243 (4)	0.2611 (2)	0.0532 (12)
N2	0.3384 (5)	−0.0716 (4)	0.1811 (2)	0.0485 (11)
C1	−0.0832 (6)	0.1706 (5)	0.2853 (3)	0.0503 (13)
C2	0.4195 (6)	−0.1371 (6)	0.1689 (3)	0.0574 (15)
C11	0.2540 (5)	0.2582 (5)	0.3045 (3)	0.0530 (14)
H11A	0.1788	0.2992	0.2735	0.064*
H11B	0.2091	0.2284	0.3468	0.064*
C111	0.3462 (5)	0.3446 (4)	0.3247 (3)	0.0458 (12)
C112	0.4238 (6)	0.3261 (5)	0.3868 (3)	0.0572 (14)
H112	0.4215	0.2588	0.4166	0.069*
C113	0.5047 (6)	0.4074 (6)	0.4048 (4)	0.0770 (19)
H113	0.5553	0.3954	0.4471	0.092*
C114	0.5107 (7)	0.5062 (6)	0.3602 (4)	0.085 (2)
H114	0.5679	0.5596	0.3717	0.101*
C115	0.4336 (8)	0.5253 (5)	0.3003 (4)	0.081 (2)
H115	0.4367	0.5924	0.2705	0.097*
C116	0.3502 (6)	0.4462 (5)	0.2828 (3)	0.0594 (15)
H116	0.2952	0.4616	0.2418	0.071*
C12	0.4629 (5)	0.1859 (5)	0.1962 (3)	0.0540 (14)
H12A	0.5321	0.2217	0.2202	0.065*
H12B	0.5138	0.1189	0.1773	0.065*
C121	0.4010 (6)	0.2700 (5)	0.1348 (3)	0.0541 (14)
C122	0.4417 (6)	0.3772 (5)	0.1244 (3)	0.0668 (16)
H122	0.5038	0.3996	0.1561	0.080*
C123	0.3906 (8)	0.4520 (6)	0.0668 (4)	0.089 (2)
H123	0.4148	0.5260	0.0609	0.106*
C124	0.3042 (8)	0.4171 (7)	0.0186 (4)	0.095 (2)
H124	0.2726	0.4663	−0.0212	0.114*
C125	0.2651 (7)	0.3112 (7)	0.0289 (3)	0.0798 (19)
H125	0.2047	0.2885	−0.0035	0.096*
C126	0.3125 (6)	0.2365 (5)	0.0862 (3)	0.0685 (17)
H126	0.2852	0.1635	0.0924	0.082*
C13	0.4592 (5)	0.0465 (4)	0.3246 (3)	0.0490 (13)
H13A	0.5284	−0.0005	0.2986	0.059*
H13B	0.5104	0.0965	0.3490	0.059*
C131	0.3948 (5)	−0.0316 (5)	0.3788 (3)	0.0466 (13)
C132	0.3690 (6)	−0.1396 (5)	0.3647 (3)	0.0588 (15)
H132	0.3911	−0.1636	0.3206	0.071*
C133	0.3119 (6)	−0.2114 (5)	0.4139 (3)	0.0695 (17)
H133	0.2944	−0.2831	0.4028	0.083*
C134	0.2801 (6)	−0.1795 (5)	0.4796 (3)	0.0633 (16)
H134	0.2422	−0.2291	0.5133	0.076*
C135	0.3048 (7)	−0.0748 (6)	0.4946 (3)	0.0746 (18)
H135	0.2845	−0.0525	0.5392	0.089*
C136	0.3599 (6)	0.0003 (5)	0.4445 (3)	0.0659 (16)
H136	0.3734	0.0730	0.4555	0.079*
C21	−0.1490 (5)	−0.0931 (5)	0.2376 (3)	0.0500 (13)
H21A	−0.1918	−0.0131	0.2304	0.060*
H21B	−0.2075	−0.1370	0.2125	0.060*
C211	−0.1545 (5)	−0.1332 (4)	0.3153 (3)	0.0490 (13)
C212	−0.2609 (6)	−0.1980 (5)	0.3386 (3)	0.0592 (15)
H212	−0.3261	−0.2148	0.3064	0.071*
C213	−0.2712 (6)	−0.2371 (5)	0.4080 (4)	0.0704 (17)
H213	−0.3430	−0.2802	0.4223	0.085*
C214	−0.1780 (6)	−0.2139 (5)	0.4563 (3)	0.0669 (17)
H214	−0.1858	−0.2405	0.5035	0.080*
C215	−0.0721 (6)	−0.1510 (5)	0.4349 (3)	0.0686 (17)
H215	−0.0072	−0.1354	0.4677	0.082*
C216	−0.0610 (6)	−0.1104 (5)	0.3649 (3)	0.0589 (15)
H216	0.0108	−0.0670	0.3513	0.071*
C22	−0.0139 (6)	−0.0952 (4)	0.1039 (2)	0.0495 (13)
H22A	0.0744	−0.0975	0.0782	0.059*
H22B	−0.0574	−0.1618	0.0945	0.059*
C221	−0.1114 (6)	0.0121 (4)	0.0772 (2)	0.0463 (12)
C222	−0.0689 (7)	0.1208 (5)	0.0739 (3)	0.0632 (16)
H222	0.0218	0.1284	0.0892	0.076*
C223	−0.1596 (9)	0.2162 (6)	0.0483 (3)	0.0768 (19)
H223	−0.1311	0.2886	0.0473	0.092*
C224	−0.2902 (8)	0.2060 (7)	0.0245 (3)	0.085 (2)
H224	−0.3506	0.2713	0.0064	0.102*
C225	−0.3339 (7)	0.1020 (7)	0.0268 (3)	0.081 (2)
H225	−0.4241	0.0953	0.0104	0.097*
C226	−0.2450 (6)	0.0072 (5)	0.0532 (3)	0.0658 (16)
H226	−0.2767	−0.0641	0.0550	0.079*
C23	0.1121 (6)	−0.2517 (4)	0.2218 (3)	0.0583 (15)
H23A	0.2046	−0.2598	0.1999	0.070*
H23B	0.1282	−0.2619	0.2723	0.070*
C231	0.0366 (5)	−0.3481 (4)	0.2029 (3)	0.0487 (13)
C232	0.0600 (7)	−0.3938 (5)	0.1392 (3)	0.0715 (17)
H232	0.1202	−0.3620	0.1067	0.086*
C233	−0.0054 (8)	−0.4867 (6)	0.1235 (4)	0.086 (2)
H233	0.0115	−0.5175	0.0809	0.103*
C234	−0.0954 (8)	−0.5323 (6)	0.1718 (4)	0.089 (2)
H234	−0.1409	−0.5937	0.1618	0.107*
C235	−0.1178 (7)	−0.4882 (6)	0.2336 (4)	0.085 (2)
H235	−0.1779	−0.5201	0.2662	0.102*
C236	−0.0541 (7)	−0.3978 (5)	0.2492 (3)	0.0684 (17)
H236	−0.0721	−0.3686	0.2921	0.082*
C31	−0.1314 (9)	−0.5233 (8)	0.5127 (12)	0.119 (3)
H31	−0.2241	−0.5375	0.5214	0.143*
C32	−0.057 (2)	−0.4858 (11)	0.5634 (6)	0.123 (4)
H32	−0.0955	−0.4780	0.6077	0.147*
C33	0.074 (2)	−0.4596 (8)	0.5495 (9)	0.129 (4)
H33	0.1249	−0.4297	0.5832	0.155*

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
Pt	0.03996 (11)	0.04097 (13)	0.04201 (11)	−0.00818 (8)	0.00280 (8)	−0.00741 (8)
P1	0.0409 (7)	0.0422 (9)	0.0468 (7)	−0.0093 (6)	0.0030 (6)	−0.0054 (6)
P2	0.0464 (8)	0.0387 (8)	0.0477 (8)	−0.0062 (6)	−0.0060 (6)	−0.0032 (6)
S1	0.0602 (10)	0.0668 (12)	0.1024 (13)	−0.0062 (8)	0.0252 (9)	−0.0193 (9)
S2	0.0767 (12)	0.0778 (13)	0.1048 (14)	0.0016 (10)	0.0137 (10)	−0.0198 (10)
N1	0.052 (3)	0.053 (3)	0.060 (3)	−0.022 (2)	0.015 (2)	−0.014 (2)
N2	0.044 (3)	0.038 (3)	0.065 (3)	−0.003 (2)	−0.001 (2)	−0.016 (2)
C1	0.045 (3)	0.049 (4)	0.059 (3)	−0.016 (3)	0.003 (3)	−0.006 (3)
C2	0.060 (4)	0.068 (5)	0.047 (3)	−0.021 (3)	−0.008 (3)	−0.007 (3)
C11	0.050 (3)	0.055 (4)	0.056 (3)	−0.002 (3)	0.001 (3)	−0.020 (3)
C111	0.042 (3)	0.044 (3)	0.053 (3)	−0.003 (2)	0.005 (2)	−0.015 (3)
C112	0.062 (4)	0.046 (4)	0.064 (4)	−0.009 (3)	−0.008 (3)	−0.009 (3)
C113	0.067 (4)	0.065 (5)	0.101 (5)	−0.001 (4)	−0.024 (4)	−0.026 (4)
C114	0.068 (4)	0.051 (5)	0.140 (7)	−0.012 (4)	−0.005 (4)	−0.031 (5)
C115	0.097 (5)	0.036 (4)	0.112 (6)	−0.017 (4)	0.015 (5)	−0.006 (4)
C116	0.066 (4)	0.049 (4)	0.060 (3)	0.001 (3)	−0.001 (3)	−0.002 (3)
C12	0.047 (3)	0.055 (4)	0.062 (3)	−0.011 (3)	0.008 (3)	−0.009 (3)
C121	0.057 (3)	0.055 (4)	0.050 (3)	−0.009 (3)	0.022 (3)	−0.002 (3)
C122	0.073 (4)	0.059 (4)	0.069 (4)	−0.014 (3)	0.025 (3)	−0.007 (3)
C123	0.114 (6)	0.057 (5)	0.092 (5)	−0.014 (4)	0.036 (5)	0.010 (4)
C124	0.109 (6)	0.096 (7)	0.066 (5)	0.010 (5)	0.013 (4)	0.022 (4)
C125	0.079 (5)	0.094 (6)	0.062 (4)	−0.006 (4)	−0.006 (3)	0.003 (4)
C126	0.075 (4)	0.068 (4)	0.061 (4)	−0.010 (3)	−0.002 (3)	0.000 (3)
C13	0.040 (3)	0.053 (4)	0.055 (3)	−0.008 (3)	0.004 (2)	−0.007 (3)
C131	0.039 (3)	0.045 (4)	0.052 (3)	0.002 (2)	−0.005 (2)	0.001 (3)
C132	0.065 (4)	0.050 (4)	0.061 (4)	−0.004 (3)	0.001 (3)	−0.005 (3)
C133	0.071 (4)	0.049 (4)	0.088 (5)	−0.009 (3)	−0.005 (4)	−0.001 (3)
C134	0.058 (4)	0.057 (4)	0.071 (4)	−0.011 (3)	−0.001 (3)	0.017 (3)
C135	0.093 (5)	0.076 (5)	0.050 (3)	−0.008 (4)	0.007 (3)	0.005 (3)
C136	0.085 (4)	0.051 (4)	0.063 (4)	−0.013 (3)	0.000 (3)	−0.006 (3)
C21	0.042 (3)	0.049 (3)	0.059 (3)	−0.006 (2)	−0.005 (2)	−0.005 (3)
C211	0.042 (3)	0.040 (3)	0.064 (3)	−0.002 (2)	0.005 (3)	−0.003 (3)
C212	0.055 (3)	0.054 (4)	0.070 (4)	−0.012 (3)	0.008 (3)	−0.005 (3)
C213	0.062 (4)	0.056 (4)	0.096 (5)	−0.022 (3)	0.012 (4)	−0.002 (4)
C214	0.068 (4)	0.056 (4)	0.069 (4)	0.007 (3)	0.017 (3)	0.009 (3)
C215	0.058 (4)	0.080 (5)	0.062 (4)	−0.001 (3)	−0.006 (3)	0.006 (3)
C216	0.053 (3)	0.069 (4)	0.055 (3)	−0.017 (3)	0.000 (3)	0.003 (3)
C22	0.066 (3)	0.038 (3)	0.044 (3)	−0.005 (3)	−0.002 (3)	−0.009 (2)
C221	0.059 (3)	0.044 (3)	0.036 (3)	−0.003 (3)	0.002 (2)	−0.009 (2)
C222	0.088 (4)	0.043 (4)	0.059 (3)	−0.011 (3)	−0.020 (3)	−0.005 (3)
C223	0.126 (6)	0.050 (4)	0.055 (4)	−0.013 (4)	0.003 (4)	−0.005 (3)
C224	0.098 (6)	0.078 (6)	0.065 (4)	0.026 (5)	0.004 (4)	0.006 (4)
C225	0.061 (4)	0.095 (6)	0.079 (5)	0.005 (4)	−0.001 (3)	0.006 (4)
C226	0.065 (4)	0.058 (4)	0.074 (4)	−0.013 (3)	−0.003 (3)	0.004 (3)
C23	0.058 (3)	0.047 (4)	0.068 (4)	−0.006 (3)	−0.012 (3)	0.002 (3)
C231	0.053 (3)	0.031 (3)	0.060 (3)	0.000 (2)	−0.005 (3)	−0.002 (3)
C232	0.089 (5)	0.060 (4)	0.065 (4)	−0.008 (4)	0.014 (3)	−0.009 (3)
C233	0.119 (6)	0.063 (5)	0.083 (5)	−0.019 (4)	0.012 (4)	−0.030 (4)
C234	0.110 (6)	0.054 (5)	0.113 (6)	−0.033 (4)	−0.007 (5)	−0.022 (4)
C235	0.110 (6)	0.053 (4)	0.098 (5)	−0.030 (4)	0.044 (4)	−0.019 (4)
C236	0.107 (5)	0.041 (4)	0.061 (4)	−0.016 (3)	0.018 (3)	−0.015 (3)
C31	0.080 (6)	0.076 (6)	0.193 (11)	−0.011 (5)	0.006 (10)	0.017 (7)
C32	0.137 (9)	0.123 (9)	0.085 (7)	0.041 (7)	0.031 (7)	0.019 (6)
C33	0.158 (13)	0.085 (7)	0.142 (11)	0.004 (7)	−0.048 (8)	−0.031 (7)

Geometric parameters (Å, º)

Pt—N1	1.966 (5)	C131—C132	1.383 (7)
Pt—N2	2.014 (5)	C132—C133	1.363 (7)
Pt—P1	2.3197 (14)	C133—C134	1.369 (8)
Pt—P2	2.3244 (14)	C134—C135	1.349 (8)
P1—C13	1.812 (5)	C135—C136	1.387 (7)
P1—C11	1.817 (5)	C21—C211	1.512 (7)
P1—C12	1.831 (5)	C211—C216	1.374 (7)
P2—C21	1.818 (5)	C211—C212	1.396 (7)
P2—C23	1.822 (5)	C212—C213	1.365 (7)
P2—C22	1.826 (5)	C213—C214	1.355 (8)
S1—C1	1.602 (6)	C214—C215	1.369 (8)
S2—C2	1.666 (7)	C215—C216	1.381 (7)
N1—C1	1.139 (6)	C22—C221	1.504 (7)
N2—C2	1.058 (6)	C221—C226	1.361 (7)
C11—C111	1.514 (7)	C221—C222	1.393 (7)
C111—C116	1.375 (7)	C222—C223	1.366 (8)
C111—C112	1.379 (7)	C223—C224	1.348 (9)
C112—C113	1.380 (7)	C224—C225	1.345 (9)
C113—C114	1.378 (9)	C225—C226	1.356 (8)
C114—C115	1.343 (9)	C23—C231	1.501 (7)
C115—C116	1.372 (8)	C231—C236	1.377 (7)
C12—C121	1.518 (7)	C231—C232	1.387 (7)
C121—C122	1.367 (7)	C232—C233	1.393 (8)
C121—C126	1.378 (7)	C233—C234	1.377 (9)
C122—C123	1.380 (8)	C234—C235	1.344 (9)
C123—C124	1.368 (9)	C235—C236	1.357 (8)
C124—C125	1.348 (9)	C31—C33^i	1.328 (13)
C125—C126	1.367 (8)	C31—C32	1.350 (12)
C13—C131	1.501 (7)	C32—C33	1.344 (12)
C131—C136	1.377 (7)	C33—C31^i	1.328 (13)
N1—Pt—N2	176.97 (19)	C131—C13—P1	116.9 (3)
N1—Pt—P1	91.84 (12)	C136—C131—C132	117.2 (5)
N2—Pt—P1	88.32 (12)	C136—C131—C13	121.7 (5)
N1—Pt—P2	90.79 (12)	C132—C131—C13	121.1 (5)
N2—Pt—P2	89.44 (12)	C133—C132—C131	121.4 (5)
P1—Pt—P2	172.40 (5)	C132—C133—C134	120.8 (6)
C13—P1—C11	108.1 (2)	C135—C134—C133	118.8 (5)
C13—P1—C12	100.9 (2)	C134—C135—C136	121.0 (6)
C11—P1—C12	109.1 (3)	C131—C136—C135	120.7 (6)
C13—P1—Pt	108.41 (17)	C211—C21—P2	116.6 (3)
C11—P1—Pt	112.72 (17)	C216—C211—C212	117.2 (5)
C12—P1—Pt	116.72 (18)	C216—C211—C21	124.4 (4)
C21—P2—C23	107.0 (2)	C212—C211—C21	118.4 (5)
C21—P2—C22	103.3 (2)	C213—C212—C211	121.2 (5)
C23—P2—C22	105.6 (2)	C214—C213—C212	120.8 (5)
C21—P2—Pt	117.80 (18)	C213—C214—C215	119.3 (6)
C23—P2—Pt	109.97 (17)	C214—C215—C216	120.5 (6)
C22—P2—Pt	112.25 (18)	C211—C216—C215	121.0 (5)
C1—N1—Pt	172.3 (4)	C221—C22—P2	113.4 (3)
C2—N2—Pt	166.1 (5)	C226—C221—C222	116.6 (5)
N1—C1—S1	178.9 (5)	C226—C221—C22	121.4 (5)
N2—C2—S2	177.8 (6)	C222—C221—C22	122.0 (5)
C111—C11—P1	118.0 (3)	C223—C222—C221	120.4 (6)
C116—C111—C112	118.1 (5)	C224—C223—C222	120.3 (6)
C116—C111—C11	120.6 (5)	C225—C224—C223	120.5 (7)
C112—C111—C11	121.2 (5)	C224—C225—C226	119.3 (6)
C111—C112—C113	120.1 (5)	C225—C226—C221	122.8 (6)
C114—C113—C112	120.2 (6)	C231—C23—P2	117.7 (4)
C115—C114—C113	119.8 (6)	C236—C231—C232	117.4 (5)
C114—C115—C116	120.3 (6)	C236—C231—C23	121.4 (5)
C115—C116—C111	121.3 (5)	C232—C231—C23	121.2 (5)
C121—C12—P1	117.1 (4)	C231—C232—C233	120.9 (6)
C122—C121—C126	119.4 (5)	C234—C233—C232	119.0 (6)
C122—C121—C12	119.9 (5)	C235—C234—C233	120.1 (6)
C126—C121—C12	120.5 (5)	C234—C235—C236	121.0 (6)
C121—C122—C123	120.0 (6)	C235—C236—C231	121.7 (5)
C124—C123—C122	119.9 (7)	C33^i—C31—C32	120.9 (9)
C125—C124—C123	119.7 (7)	C33—C32—C31	119.5 (9)
C124—C125—C126	121.3 (7)	C31^i—C33—C32	119.6 (10)
C125—C126—C121	119.6 (6)
N1—Pt—P1—C11	−0.8 (2)	N2—Pt—P2—C21	167.8 (2)
N1—Pt—P1—C12	−128.2 (2)	N2—Pt—P2—C22	−72.4 (2)
N1—Pt—P1—C13	118.7 (2)	N2—Pt—P2—C23	44.9 (2)
N2—Pt—P1—C11	176.1 (2)	Pt—P1—C11—C111	−173.7 (3)
N2—Pt—P1—C12	48.7 (2)	Pt—P1—C12—C121	65.6 (5)
N2—Pt—P1—C13	−64.3 (2)	Pt—P1—C13—C131	−43.5 (4)
N1—Pt—P2—C21	−15.2 (2)	Pt—P2—C21—C211	−73.5 (4)
N1—Pt—P2—C22	104.6 (2)	Pt—P2—C22—C221	−71.7 (4)
N1—Pt—P2—C23	−138.1 (2)	Pt—P2—C23—C231	−174.7 (4)

Symmetry code: (i) −x, −y−1, −z+1.

(4)

Crystal data

[PdI2(PBz3)2]	F(000) = 952
Mr = 968.90	Dx = 1.635 Mg m^−3
Monoclinic, Pn	Mo Kα radiation, λ = 0.71073 Å
a = 11.274 (2) Å	Cell parameters from 3723 reflections
b = 9.994 (2) Å	θ = 2.3–23.4°
c = 18.073 (4) Å	µ = 2.15 mm^−1
β = 104.88 (3)°	T = 293 K
V = 1968.1 (7) Å^3	Rectangle, red
Z = 2	0.40 × 0.20 × 0.08 mm

Data collection

Bruker SMART CCD diffractometer	8765 independent reflections
Radiation source: rotating anode	4496 reflections with I > 2σ(I)
Graphite monochromator	Rint = 0.092
ω scans	θmax = 29.1°, θmin = 2.0°
Absorption correction: empirical (using intensity measurements) absorption corrections using SADABS (Sheldrick, 1999)	h = −15→15
Tmin = 0.398, Tmax = 0.698	k = −13→13
17698 measured reflections	l = −24→22

Refinement

Refinement on F^2	Primary atom site location: structure-invariant direct methods
Least-squares matrix: full	Secondary atom site location: difference Fourier map
R[F^2 > 2σ(F^2)] = 0.051	w = 1/[σ^2(Fo^2) + (0.0576P)^2] where P = (Fo^2 + 2Fc^2)/3
wR(F^2) = 0.125	(Δ/σ)max < 0.001
S = 0.85	Δρmax = 0.58 e Å^−3
8765 reflections	Δρmin = −0.84 e Å^−3
424 parameters	Absolute structure: Flack H D (1983), Acta Cryst. A39, 876-881
2 restraints	Absolute structure parameter: 0.08 (3)

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
Pd	0.89150 (7)	0.90322 (8)	0.01356 (5)	0.03781 (15)
I1	1.01170 (5)	0.98790 (9)	0.14824 (3)	0.0645 (2)
I2	0.77098 (5)	0.81664 (8)	−0.12052 (3)	0.0612 (2)
P1	0.7002 (2)	0.9399 (3)	0.03957 (15)	0.0413 (6)
P2	1.0832 (2)	0.8667 (3)	−0.01249 (14)	0.0424 (6)
C11	0.7010 (10)	1.0095 (11)	0.1339 (6)	0.049 (3)
H11A	0.7471	0.9490	0.1728	0.059*
H11B	0.7454	1.0937	0.1398	0.059*
C111	0.5780 (10)	1.0345 (12)	0.1504 (6)	0.047 (3)
C112	0.5151 (10)	1.1491 (13)	0.1268 (6)	0.063 (3)
H112	0.5458	1.2094	0.0972	0.075*
C113	0.4061 (11)	1.1788 (15)	0.1456 (8)	0.075 (4)
H113	0.3646	1.2582	0.1291	0.090*
C114	0.3615 (12)	1.0916 (18)	0.1879 (8)	0.077 (4)
H114	0.2890	1.1120	0.2009	0.093*
C115	0.4200 (14)	0.9721 (16)	0.2129 (8)	0.082 (4)
H115	0.3882	0.9130	0.2426	0.098*
C116	0.5286 (11)	0.9426 (14)	0.1920 (6)	0.064 (3)
H116	0.5678	0.8612	0.2061	0.076*
C12	0.6067 (9)	0.7885 (11)	0.0336 (6)	0.052 (3)
H12A	0.5252	0.8163	0.0357	0.062*
H12B	0.5986	0.7500	−0.0168	0.062*
C121	0.6455 (9)	0.6791 (10)	0.0904 (6)	0.048 (3)
C122	0.5566 (11)	0.6010 (10)	0.1115 (7)	0.053 (3)
H122	0.4744	0.6228	0.0916	0.064*
C123	0.5848 (13)	0.4944 (12)	0.1598 (8)	0.069 (4)
H123	0.5222	0.4444	0.1712	0.083*
C124	0.7027 (15)	0.4611 (12)	0.1910 (8)	0.073 (4)
H124	0.7222	0.3896	0.2249	0.088*
C125	0.7933 (11)	0.5337 (13)	0.1724 (7)	0.067 (3)
H125	0.8748	0.5098	0.1933	0.081*
C126	0.7671 (11)	0.6425 (13)	0.1228 (6)	0.066 (3)
H126	0.8306	0.6908	0.1113	0.079*
C13	0.5887 (9)	1.0378 (11)	−0.0326 (6)	0.049 (3)
H13A	0.5591	0.9803	−0.0768	0.059*
H13B	0.5193	1.0561	−0.0117	0.059*
C131	0.6262 (9)	1.1689 (12)	−0.0616 (6)	0.052 (3)
C132	0.5881 (13)	1.1930 (14)	−0.1385 (8)	0.083 (4)
H132	0.5460	1.1266	−0.1709	0.100*
C133	0.6111 (16)	1.3142 (17)	−0.1691 (10)	0.101 (6)
H133	0.5886	1.3265	−0.2219	0.121*
C134	0.6657 (14)	1.4141 (14)	−0.1233 (11)	0.093 (5)
H134	0.6762	1.4976	−0.1434	0.112*
C135	0.7045 (15)	1.3909 (14)	−0.0481 (11)	0.090 (5)
H135	0.7467	1.4579	−0.0163	0.108*
C136	0.6842 (11)	1.2725 (14)	−0.0167 (7)	0.070 (4)
H136	0.7100	1.2614	0.0361	0.084*
C21	1.0823 (10)	0.7899 (11)	−0.1055 (6)	0.052 (3)
H21A	1.0360	0.7071	−0.1101	0.063*
H21B	1.0384	0.8492	−0.1457	0.063*
C211	1.2064 (10)	0.7590 (12)	−0.1198 (6)	0.050 (3)
C212	1.2641 (10)	0.6375 (13)	−0.0960 (7)	0.058 (3)
H212	1.2289	0.5768	−0.0689	0.069*
C213	1.3737 (11)	0.6078 (14)	−0.1129 (8)	0.074 (4)
H213	1.4118	0.5268	−0.0962	0.089*
C214	1.4275 (10)	0.6912 (16)	−0.1526 (8)	0.071 (4)
H214	1.5021	0.6694	−0.1626	0.085*
C215	1.3686 (10)	0.8112 (13)	−0.1783 (7)	0.061 (3)
H215	1.4030	0.8693	−0.2072	0.073*
C216	1.2609 (11)	0.8450 (12)	−0.1615 (6)	0.057 (3)
H216	1.2238	0.9264	−0.1783	0.069*
C22	1.1751 (9)	1.0191 (12)	−0.0094 (6)	0.056 (3)
H22A	1.1876	1.0570	0.0415	0.067*
H22B	1.2551	0.9920	−0.0147	0.067*
C221	1.1297 (10)	1.1312 (11)	−0.0665 (6)	0.049 (3)
C222	1.2074 (13)	1.1878 (13)	−0.1027 (7)	0.066 (4)
H222	1.2865	1.1545	−0.0958	0.079*
C223	1.1674 (17)	1.2978 (14)	−0.1508 (9)	0.090 (5)
H223	1.2215	1.3387	−0.1749	0.108*
C224	1.0529 (18)	1.3453 (16)	−0.1627 (9)	0.094 (5)
H224	1.0274	1.4178	−0.1951	0.113*
C225	0.9746 (13)	1.2861 (15)	−0.1268 (9)	0.087 (4)
H225	0.8956	1.3199	−0.1342	0.105*
C226	1.0091 (12)	1.1783 (12)	−0.0803 (8)	0.069 (3)
H226	0.9533	1.1365	−0.0579	0.083*
C23	1.1953 (9)	0.7716 (12)	0.0607 (6)	0.050 (3)
H23A	1.2659	0.7552	0.0406	0.060*
H23B	1.2228	0.8298	0.1047	0.060*
C231	1.1597 (10)	0.6373 (10)	0.0902 (6)	0.048 (3)
C232	1.2352 (12)	0.5920 (13)	0.1587 (7)	0.069 (3)
H232	1.3011	0.6441	0.1848	0.083*
C233	1.2132 (16)	0.4708 (15)	0.1882 (10)	0.087 (5)
H233	1.2628	0.4422	0.2349	0.105*
C234	1.1193 (15)	0.3922 (15)	0.1495 (9)	0.082 (4)
H234	1.1066	0.3091	0.1693	0.099*
C235	1.0430 (15)	0.4340 (16)	0.0817 (11)	0.100 (5)
H235	0.9774	0.3806	0.0566	0.120*
C236	1.0636 (12)	0.5585 (13)	0.0496 (8)	0.076 (4)
H236	1.0142	0.5865	0.0026	0.091*

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
Pd	0.0339 (3)	0.0443 (3)	0.0350 (3)	−0.0036 (3)	0.0086 (2)	−0.0021 (3)
I1	0.0431 (4)	0.1046 (7)	0.0450 (4)	−0.0131 (4)	0.0099 (3)	−0.0212 (4)
I2	0.0432 (4)	0.0947 (6)	0.0456 (4)	−0.0128 (4)	0.0112 (3)	−0.0200 (4)
P1	0.0361 (14)	0.0496 (15)	0.0376 (14)	0.0011 (13)	0.0084 (11)	−0.0020 (14)
P2	0.0379 (14)	0.0491 (14)	0.0404 (15)	0.0008 (13)	0.0103 (11)	−0.0003 (14)
C11	0.049 (6)	0.064 (7)	0.030 (6)	−0.002 (5)	0.003 (5)	−0.009 (5)
C111	0.042 (6)	0.064 (7)	0.034 (6)	−0.002 (6)	0.008 (5)	−0.017 (5)
C112	0.054 (7)	0.077 (8)	0.064 (8)	−0.002 (6)	0.027 (6)	−0.016 (6)
C113	0.058 (8)	0.085 (10)	0.080 (9)	−0.006 (7)	0.015 (7)	−0.015 (8)
C114	0.053 (7)	0.119 (12)	0.060 (8)	−0.006 (9)	0.015 (6)	−0.034 (9)
C115	0.089 (11)	0.106 (11)	0.060 (9)	−0.042 (9)	0.036 (8)	−0.020 (8)
C116	0.067 (8)	0.078 (8)	0.047 (7)	−0.017 (7)	0.017 (6)	0.002 (6)
C12	0.041 (6)	0.065 (7)	0.046 (6)	−0.001 (6)	0.004 (5)	0.008 (6)
C121	0.043 (6)	0.046 (6)	0.058 (7)	−0.004 (5)	0.017 (5)	0.003 (5)
C122	0.056 (7)	0.043 (6)	0.066 (7)	−0.007 (5)	0.025 (5)	0.003 (6)
C123	0.069 (8)	0.065 (8)	0.073 (9)	−0.004 (7)	0.017 (7)	0.010 (7)
C124	0.112 (12)	0.041 (6)	0.062 (8)	0.004 (7)	0.014 (8)	0.008 (6)
C125	0.064 (8)	0.074 (8)	0.057 (7)	0.019 (7)	0.003 (6)	0.008 (6)
C126	0.060 (7)	0.084 (9)	0.049 (6)	0.002 (6)	0.003 (5)	0.015 (6)
C13	0.043 (6)	0.065 (7)	0.037 (6)	0.008 (6)	0.006 (5)	0.002 (6)
C131	0.036 (5)	0.069 (8)	0.048 (6)	0.008 (5)	0.007 (5)	0.003 (6)
C132	0.092 (10)	0.078 (9)	0.072 (9)	−0.013 (8)	0.007 (7)	0.009 (8)
C133	0.125 (14)	0.085 (11)	0.081 (11)	0.001 (9)	0.005 (9)	0.035 (9)
C134	0.092 (12)	0.048 (8)	0.134 (15)	0.026 (8)	0.018 (10)	0.026 (10)
C135	0.111 (12)	0.058 (8)	0.119 (13)	−0.019 (8)	0.061 (11)	−0.015 (9)
C136	0.075 (8)	0.083 (9)	0.053 (7)	−0.013 (7)	0.017 (6)	−0.006 (7)
C21	0.049 (7)	0.059 (7)	0.051 (7)	0.005 (6)	0.016 (5)	−0.002 (6)
C211	0.043 (6)	0.068 (8)	0.042 (6)	0.002 (6)	0.017 (5)	−0.010 (6)
C212	0.042 (6)	0.064 (7)	0.067 (8)	0.002 (6)	0.014 (5)	−0.007 (6)
C213	0.051 (7)	0.070 (8)	0.091 (10)	0.011 (7)	0.002 (7)	−0.022 (8)
C214	0.035 (6)	0.101 (10)	0.074 (8)	−0.008 (7)	0.012 (6)	−0.049 (8)
C215	0.047 (7)	0.085 (9)	0.056 (7)	−0.018 (6)	0.023 (5)	−0.010 (6)
C216	0.064 (7)	0.065 (7)	0.040 (6)	0.006 (6)	0.006 (6)	−0.013 (6)
C22	0.034 (6)	0.080 (8)	0.054 (7)	−0.007 (6)	0.015 (5)	−0.006 (6)
C221	0.066 (7)	0.047 (6)	0.036 (6)	−0.009 (6)	0.016 (5)	−0.005 (5)
C222	0.077 (9)	0.060 (8)	0.066 (8)	−0.021 (7)	0.028 (7)	−0.004 (6)
C223	0.139 (15)	0.061 (8)	0.085 (10)	−0.031 (9)	0.058 (10)	−0.008 (8)
C224	0.121 (14)	0.072 (10)	0.088 (11)	0.008 (10)	0.025 (10)	0.013 (9)
C225	0.079 (9)	0.078 (9)	0.107 (11)	0.019 (8)	0.027 (8)	0.037 (9)
C226	0.081 (9)	0.060 (8)	0.080 (9)	0.003 (7)	0.043 (7)	0.000 (7)
C23	0.040 (6)	0.064 (7)	0.047 (6)	0.001 (5)	0.010 (5)	0.006 (6)
C231	0.056 (6)	0.045 (6)	0.046 (6)	0.010 (5)	0.018 (5)	−0.002 (5)
C232	0.090 (9)	0.065 (7)	0.050 (7)	0.008 (7)	0.013 (6)	0.007 (6)
C233	0.095 (11)	0.087 (10)	0.083 (10)	0.020 (9)	0.028 (9)	0.032 (9)
C234	0.088 (11)	0.078 (10)	0.090 (11)	0.019 (9)	0.041 (9)	0.024 (9)
C235	0.100 (12)	0.074 (9)	0.131 (15)	−0.026 (9)	0.037 (11)	−0.005 (10)
C236	0.068 (8)	0.070 (8)	0.083 (9)	−0.012 (7)	0.005 (7)	0.015 (7)

Geometric parameters (Å, º)

Pd—P1	2.351 (3)	C131—C136	1.373 (16)
Pd—P2	2.356 (3)	C132—C133	1.383 (18)
Pd—I2	2.6030 (12)	C133—C134	1.34 (2)
Pd—I1	2.6045 (12)	C134—C135	1.34 (2)
P1—C12	1.832 (11)	C135—C136	1.356 (19)
P1—C11	1.840 (10)	C21—C211	1.519 (15)
P1—C13	1.843 (10)	C211—C216	1.386 (15)
P2—C22	1.834 (12)	C211—C212	1.393 (16)
P2—C23	1.842 (10)	C212—C213	1.380 (17)
P2—C21	1.845 (11)	C213—C214	1.341 (18)
C11—C111	1.513 (15)	C214—C215	1.392 (17)
C111—C112	1.357 (16)	C215—C216	1.367 (15)
C111—C116	1.390 (16)	C22—C221	1.520 (15)
C112—C113	1.389 (16)	C221—C222	1.345 (16)
C113—C114	1.339 (19)	C221—C226	1.399 (16)
C114—C115	1.382 (19)	C222—C223	1.40 (2)
C115—C116	1.402 (18)	C223—C224	1.34 (2)
C12—C121	1.487 (14)	C224—C225	1.36 (2)
C121—C126	1.395 (14)	C225—C226	1.360 (17)
C121—C122	1.398 (14)	C23—C231	1.536 (15)
C122—C123	1.362 (16)	C231—C232	1.386 (15)
C123—C124	1.346 (18)	C231—C236	1.387 (15)
C124—C125	1.364 (18)	C232—C233	1.372 (18)
C125—C126	1.392 (16)	C233—C234	1.36 (2)
C13—C131	1.511 (15)	C234—C235	1.37 (2)
C131—C132	1.367 (16)	C235—C236	1.417 (19)
P1—Pd—P2	179.94 (14)	C131—C13—P1	120.3 (7)
P1—Pd—I2	87.23 (7)	C132—C131—C136	116.5 (12)
P2—Pd—I2	92.80 (7)	C132—C131—C13	117.5 (11)
P1—Pd—I1	92.65 (7)	C136—C131—C13	125.6 (10)
P2—Pd—I1	87.32 (7)	C131—C132—C133	121.3 (14)
I2—Pd—I1	179.50 (5)	C134—C133—C132	120.5 (15)
C12—P1—C11	103.5 (5)	C135—C134—C133	118.5 (14)
C12—P1—C13	96.8 (5)	C134—C135—C136	122.0 (14)
C11—P1—C13	107.2 (5)	C135—C136—C131	121.1 (13)
C12—P1—Pd	113.8 (4)	C211—C21—P2	116.7 (8)
C11—P1—Pd	117.2 (4)	C216—C211—C212	118.2 (10)
C13—P1—Pd	115.8 (4)	C216—C211—C21	121.6 (10)
C22—P2—C23	97.4 (5)	C212—C211—C21	120.1 (11)
C22—P2—C21	104.2 (5)	C213—C212—C211	119.5 (12)
C23—P2—C21	106.4 (5)	C214—C213—C212	122.6 (12)
C22—P2—Pd	113.9 (4)	C213—C214—C215	118.1 (11)
C23—P2—Pd	115.6 (3)	C216—C215—C214	120.9 (12)
C21—P2—Pd	117.1 (4)	C215—C216—C211	120.7 (11)
C111—C11—P1	117.3 (7)	C221—C22—P2	120.1 (7)
C112—C111—C116	118.6 (11)	C222—C221—C226	119.8 (12)
C112—C111—C11	120.6 (11)	C222—C221—C22	119.5 (11)
C116—C111—C11	120.8 (11)	C226—C221—C22	120.7 (10)
C111—C112—C113	121.8 (13)	C221—C222—C223	119.0 (14)
C114—C113—C112	119.1 (13)	C224—C223—C222	121.3 (14)
C113—C114—C115	122.1 (13)	C223—C224—C225	119.1 (14)
C114—C115—C116	118.0 (13)	C224—C225—C226	121.5 (14)
C111—C116—C115	120.3 (13)	C225—C226—C221	119.2 (12)
C121—C12—P1	120.2 (7)	C231—C23—P2	120.5 (7)
C126—C121—C122	115.8 (10)	C232—C231—C236	120.3 (10)
C126—C121—C12	124.5 (10)	C232—C231—C23	116.1 (10)
C122—C121—C12	119.6 (9)	C236—C231—C23	123.4 (9)
C123—C122—C121	123.1 (11)	C233—C232—C231	120.3 (13)
C124—C123—C122	120.3 (13)	C234—C233—C232	120.3 (14)
C123—C124—C125	119.1 (12)	C233—C234—C235	120.8 (14)
C124—C125—C126	121.7 (11)	C234—C235—C236	120.2 (14)
C125—C126—C121	119.9 (12)	C231—C236—C235	118.0 (12)
I1—Pd—P1—C11	0.8 (4)	Pd—P1—C11—C111	179.4 (7)
I1—Pd—P1—C12	−120.1 (4)	Pd—P1—C12—C121	67.6 (10)
I1—Pd—P1—C13	129.0 (4)	Pd—P1—C13—C131	−49.4 (10)
I1—Pd—P2—C21	176.5 (4)	Pd—P2—C21—C211	−176.4 (7)
I1—Pd—P2—C22	−61.6 (4)	Pd—P2—C22—C221	−63.9 (9)
I1—Pd—P2—C23	49.9 (4)	Pd—P2—C23—C231	51.0 (10)
I2—Pd—P1—C11	−179.7 (4)	P1—C11—C111—C112	−83.7 (12)
I2—Pd—P1—C12	59.4 (4)	P1—C12—C121—C122	148.2 (9)
I2—Pd—P1—C13	−51.5 (4)	P1—C13—C131—C132	136.9 (10)
I2—Pd—P2—C21	−3.0 (4)	P2—C21—C211—C212	87.3 (12)
I2—Pd—P2—C22	118.8 (4)	P2—C22—C221—C222	−133.7 (10)
I2—Pd—P2—C23	−129.6 (4)	P2—C23—C231—C232	−162.4 (9)