Bis{μ-dimethyl 1-[1-methoxycarbonyl-3-(methoxy­oxalyl)-2-methylpropenyl]-3,3-dimethylcyclopropane-1,2-dicarboxylato(2–)}bis[(triphenylphosphine)palladium(II)] acetone solvate

The title compound, [Pd₂(C₁₈H₂₂O₉)₂(C₁₈H₁₅P)₂]·C₃H₆O, features a centrosymmetric dimer and an acetone mol­ecule disordered about a centre of inversion. The Pd coordination is almost square-planar. The central eight-membered ring containing Pd and O atoms adopts a chair conformation, and the six-membered ring containing Pd adopts a half-chair conformation.

Key indicators

• Single-crystal X-ray study
• T = 173 K
• Mean [sigma](C-C) = 0.010 Å
• Disorder in solvent or counterion
• R factor = 0.059
• wR factor = 0.156
• Data-to-parameter ratio = 15.0

checkCIF/PLATON results

No syntax errors found



Alert level C
PLAT241_ALERT_2_C Check High      Ueq as Compared to Neighbors for       C115
PLAT244_ALERT_4_C Low   'Solvent' Ueq as Compared to Neighbors for        C1L
PLAT302_ALERT_4_C Anion/Solvent Disorder .........................      33.00 Perc.
PLAT331_ALERT_2_C Small Average Phenyl C-C Dist.   C111   -C116          1.37 Ang.
PLAT342_ALERT_3_C Low Bond Precision on C-C bonds (x 1000) Ang ...         10
PLAT362_ALERT_2_C Short  C(sp3)-C(sp2) Bond  C1     -   C11    ...       1.40 Ang.
PLAT369_ALERT_2_C Long   C(sp2)-C(sp2) Bond  C11    -   C12    ...       1.55 Ang.
PLAT480_ALERT_4_C Long H...A H-Bond Reported H123   ..  O1L     ..       2.62 Ang.
PLAT720_ALERT_4_C Number of Unusual/Non-Standard Label(s) ........          6

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

   0 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
   4 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
   4 ALERT type 4 Improvement, methodology, query or suggestion

---

Computing details

Data collection: SMART (Siemens, 1995); cell refinement: SMART; data reduction: SAINT (Siemens, 1995); program(s) used to solve structure: SHELXS97 (Sheldrick, 1997); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: XP in SHELXTL-Plus (Sheldrick, 1991); software used to prepare material for publication: SHELXL97 and PLATON (Spek, 2003).

Bis{µ-dimethyl 1-[1-methoxycarbonyl-3-(methoxyoxalyl)-2-methylpropenyl]-3,3- dimethylcyclopropane-1,2- dicarboxylato(2-)}bis[(triphenylphosphine)palladium(II)] acetone solvate

Crystal data

[Pd2(C18H22O9)2(C18H15P)2]·C3H6O	Z = 1
Mr = 1560.13	F(000) = 804
Triclinic, P1	Dx = 1.490 Mg m^−3
Hall symbol: -P 1	Mo Kα radiation, λ = 0.71073 Å
a = 9.7819 (3) Å	Cell parameters from 6723 reflections
b = 13.3852 (3) Å	θ = 3.5–24.2°
c = 14.4710 (4) Å	µ = 0.64 mm^−1
α = 98.446 (1)°	T = 173 K
β = 102.790 (1)°	Plate, red
γ = 105.392 (1)°	0.30 × 0.25 × 0.10 mm
V = 1738.31 (8) Å^3

Data collection

Siemens CCD three-circle diffractometer	6752 independent reflections
Radiation source: fine-focus sealed tube	3804 reflections with I > 2s(I)
Graphite monochromator	Rint = 0.082
ω scans	θmax = 26.4°, θmin = 1.9°
Absorption correction: multi-scan SADABS (Sheldrick, 1996)	h = −12→12
Tmin = 0.832, Tmax = 0.939	k = −16→16
20136 measured reflections	l = −18→17

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)] = 0.059	Hydrogen site location: inferred from neighbouring sites
wR(F^2) = 0.156	H-atom parameters constrained
S = 1.01	w = 1/[σ^2(Fo^2) + (0.0747P)^2] where P = (Fo^2 + 2Fc^2)/3
6752 reflections	(Δ/σ)max < 0.001
451 parameters	Δρmax = 0.74 e Å^−3
0 restraints	Δρmin = −0.97 e Å^−3

Special details

Experimental. ;

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	Occ. (<1)
Pd1	0.59857 (6)	0.63610 (3)	0.66082 (3)	0.03901 (18)
C1	0.5813 (6)	0.6924 (4)	0.5203 (4)	0.0337 (14)
H1	0.5302	0.7479	0.5224	0.040*
C11	0.4812 (7)	0.5977 (4)	0.4599 (4)	0.0348 (14)
O11	0.5149 (4)	0.5270 (3)	0.4098 (3)	0.0385 (10)
C12	0.3148 (7)	0.5720 (5)	0.4543 (4)	0.0397 (15)
O12	0.2266 (5)	0.4838 (3)	0.4190 (3)	0.0477 (11)
O13	0.2795 (5)	0.6563 (3)	0.4882 (3)	0.0536 (12)
C14	0.1266 (8)	0.6376 (6)	0.4833 (6)	0.070 (2)
H14A	0.1111	0.7042	0.5098	0.104*
H14B	0.0966	0.5850	0.5213	0.104*
H14C	0.0676	0.6109	0.4155	0.104*
C2	0.7320 (7)	0.7419 (4)	0.5172 (4)	0.0361 (14)
C21	0.7802 (7)	0.6934 (5)	0.4341 (4)	0.0439 (15)
H21A	0.8719	0.7425	0.4301	0.066*
H21B	0.7034	0.6798	0.3732	0.066*
H21C	0.7965	0.6264	0.4448	0.066*
C3	0.8192 (7)	0.8279 (4)	0.5871 (4)	0.0411 (15)
C31	0.9667 (7)	0.8929 (5)	0.5882 (5)	0.0437 (16)
O31	1.0426 (5)	0.8696 (4)	0.5379 (4)	0.0650 (13)
O32	1.0128 (5)	0.9851 (3)	0.6523 (3)	0.0559 (12)
C33	1.1503 (8)	1.0574 (5)	0.6591 (5)	0.067 (2)
H33A	1.1690	1.1213	0.7088	0.101*
H33B	1.1497	1.0768	0.5963	0.101*
H33C	1.2279	1.0246	0.6768	0.101*
C4	0.7649 (7)	0.8701 (4)	0.6707 (4)	0.0414 (15)
C41	0.7265 (8)	0.9711 (5)	0.6644 (5)	0.0486 (17)
O41	0.7098 (6)	1.0303 (3)	0.7284 (3)	0.0707 (15)
O42	0.7043 (5)	0.9866 (3)	0.5732 (3)	0.0578 (13)
C43	0.6735 (9)	1.0838 (5)	0.5598 (5)	0.073 (2)
H43A	0.6587	1.0875	0.4913	0.109*
H43B	0.7567	1.1446	0.5999	0.109*
H43C	0.5842	1.0855	0.5793	0.109*
C5	0.6764 (7)	0.7948 (4)	0.7220 (4)	0.0382 (14)
C51	0.5547 (7)	0.8268 (4)	0.7536 (5)	0.0442 (16)
O51	0.5436 (5)	0.8421 (3)	0.8363 (3)	0.0537 (12)
O52	0.4498 (5)	0.8303 (3)	0.6775 (3)	0.0533 (12)
C53	0.3323 (9)	0.8595 (6)	0.7040 (5)	0.075 (2)
H53A	0.2603	0.8608	0.6455	0.113*
H53B	0.3709	0.9301	0.7473	0.113*
H53C	0.2845	0.8077	0.7375	0.113*
C6	0.8323 (7)	0.8532 (5)	0.7721 (4)	0.0455 (16)
C61	0.8842 (8)	0.9422 (5)	0.8632 (5)	0.0606 (19)
H61A	0.9922	0.9690	0.8829	0.091*
H61B	0.8494	0.9147	0.9157	0.091*
H61C	0.8445	1.0000	0.8493	0.091*
C62	0.9386 (7)	0.7884 (5)	0.7749 (4)	0.0490 (17)
H62A	1.0387	0.8344	0.8094	0.073*
H62B	0.9358	0.7578	0.7084	0.073*
H62C	0.9099	0.7311	0.8086	0.073*
P1	0.59014 (19)	0.58786 (12)	0.80772 (11)	0.0392 (4)
C111	0.7264 (7)	0.6534 (4)	0.9255 (4)	0.0394 (15)
C112	0.7284 (8)	0.7464 (5)	0.9804 (5)	0.0588 (19)
H112	0.6561	0.7786	0.9563	0.071*
C113	0.8285 (8)	0.7955 (5)	1.0677 (5)	0.062 (2)
H113	0.8231	0.8588	1.1040	0.075*
C114	0.9356 (8)	0.7537 (5)	1.1026 (5)	0.062 (2)
H114	1.0075	0.7884	1.1627	0.074*
C115	0.9397 (9)	0.6622 (7)	1.0514 (5)	0.080 (3)
H115	1.0157	0.6329	1.0748	0.095*
C116	0.8324 (8)	0.6107 (6)	0.9641 (5)	0.065 (2)
H116	0.8330	0.5442	0.9307	0.078*
C121	0.5870 (7)	0.4489 (5)	0.7983 (4)	0.0432 (15)
C122	0.4814 (8)	0.3738 (5)	0.8231 (4)	0.0489 (17)
H122	0.4036	0.3919	0.8437	0.059*
C123	0.4916 (9)	0.2696 (5)	0.8173 (5)	0.064 (2)
H123	0.4219	0.2185	0.8365	0.076*
C124	0.5965 (9)	0.2419 (6)	0.7855 (5)	0.064 (2)
H124	0.5993	0.1710	0.7803	0.077*
C125	0.7010 (9)	0.3155 (6)	0.7601 (5)	0.061 (2)
H125	0.7763	0.2955	0.7378	0.073*
C126	0.6965 (7)	0.4181 (5)	0.7670 (4)	0.0468 (16)
H126	0.7698	0.4687	0.7500	0.056*
C131	0.4118 (7)	0.5892 (4)	0.8272 (4)	0.0418 (15)
C132	0.2952 (7)	0.5787 (5)	0.7461 (5)	0.0516 (17)
H132	0.3094	0.5690	0.6830	0.062*
C133	0.1624 (8)	0.5823 (6)	0.7574 (5)	0.0608 (19)
H133	0.0836	0.5739	0.7020	0.073*
C134	0.1416 (8)	0.5980 (6)	0.8486 (6)	0.068 (2)
H134	0.0490	0.6018	0.8563	0.082*
C135	0.2534 (9)	0.6081 (7)	0.9280 (6)	0.073 (2)
H135	0.2392	0.6196	0.9911	0.088*
C136	0.3855 (8)	0.6016 (6)	0.9168 (5)	0.0598 (19)
H136	0.4614	0.6058	0.9724	0.072*
O1L	0.6320 (16)	0.9554 (9)	1.0967 (9)	0.108 (4)	0.50
C1L	0.561 (2)	0.9914 (12)	1.0396 (10)	0.064 (4)	0.50
C2L	0.3886 (12)	0.9276 (7)	1.0044 (7)	0.102 (3)
H2LA	0.3354	0.9603	0.9585	0.152*	0.50
H2LB	0.3751	0.8542	0.9733	0.152*	0.50
H2LC	0.3498	0.9279	1.0615	0.152*	0.50
H2LD	0.2820	0.8949	0.9765	0.152*	0.50
H2LE	0.4385	0.8740	0.9945	0.152*	0.50
H2LF	0.4092	0.9560	1.0743	0.152*	0.50

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
Pd1	0.0553 (4)	0.0273 (3)	0.0310 (3)	0.0122 (2)	0.0083 (2)	0.00256 (19)
C1	0.051 (4)	0.020 (3)	0.023 (3)	0.008 (3)	0.001 (3)	0.003 (2)
C11	0.061 (4)	0.022 (3)	0.020 (3)	0.013 (3)	0.010 (3)	0.005 (2)
O11	0.055 (3)	0.028 (2)	0.031 (2)	0.0136 (19)	0.011 (2)	0.0023 (18)
C12	0.058 (4)	0.031 (3)	0.030 (3)	0.016 (3)	0.009 (3)	0.008 (3)
O12	0.056 (3)	0.033 (2)	0.048 (3)	0.013 (2)	0.007 (2)	0.003 (2)
O13	0.053 (3)	0.034 (2)	0.066 (3)	0.014 (2)	0.013 (2)	−0.005 (2)
C14	0.066 (5)	0.055 (5)	0.079 (6)	0.021 (4)	0.012 (4)	−0.005 (4)
C2	0.052 (4)	0.027 (3)	0.031 (3)	0.013 (3)	0.012 (3)	0.010 (3)
C21	0.052 (4)	0.037 (3)	0.039 (4)	0.011 (3)	0.009 (3)	0.005 (3)
C3	0.054 (4)	0.029 (3)	0.035 (4)	0.010 (3)	0.006 (3)	0.005 (3)
C31	0.047 (4)	0.042 (4)	0.041 (4)	0.011 (3)	0.013 (3)	0.008 (3)
O31	0.059 (3)	0.049 (3)	0.074 (4)	0.002 (2)	0.020 (3)	−0.003 (2)
O32	0.066 (3)	0.032 (2)	0.051 (3)	−0.005 (2)	0.011 (2)	−0.003 (2)
C33	0.079 (6)	0.038 (4)	0.070 (5)	0.007 (4)	0.007 (4)	0.008 (4)
C4	0.062 (4)	0.032 (3)	0.029 (3)	0.016 (3)	0.011 (3)	0.003 (3)
C41	0.079 (5)	0.027 (3)	0.037 (4)	0.013 (3)	0.017 (4)	0.005 (3)
O41	0.131 (5)	0.039 (3)	0.051 (3)	0.039 (3)	0.029 (3)	0.005 (2)
O42	0.100 (4)	0.034 (2)	0.047 (3)	0.029 (2)	0.025 (3)	0.011 (2)
C43	0.122 (7)	0.055 (5)	0.067 (5)	0.052 (5)	0.036 (5)	0.030 (4)
C5	0.050 (4)	0.031 (3)	0.028 (3)	0.008 (3)	0.005 (3)	0.003 (3)
C51	0.059 (5)	0.025 (3)	0.036 (4)	0.006 (3)	0.002 (3)	0.001 (3)
O51	0.083 (3)	0.049 (3)	0.034 (3)	0.028 (3)	0.018 (2)	0.005 (2)
O52	0.068 (3)	0.061 (3)	0.039 (3)	0.038 (3)	0.014 (2)	0.004 (2)
C53	0.090 (6)	0.087 (6)	0.057 (5)	0.051 (5)	0.013 (4)	0.007 (4)
C6	0.061 (5)	0.036 (3)	0.033 (4)	0.011 (3)	0.006 (3)	0.003 (3)
C61	0.075 (5)	0.038 (4)	0.046 (4)	0.000 (3)	0.006 (4)	−0.010 (3)
C62	0.044 (4)	0.045 (4)	0.045 (4)	0.002 (3)	0.001 (3)	0.008 (3)
P1	0.0539 (11)	0.0307 (8)	0.0296 (9)	0.0134 (8)	0.0066 (8)	0.0034 (7)
C111	0.049 (4)	0.031 (3)	0.034 (3)	0.010 (3)	0.007 (3)	0.005 (3)
C112	0.071 (5)	0.042 (4)	0.053 (5)	0.017 (4)	0.002 (4)	0.000 (3)
C113	0.078 (6)	0.049 (4)	0.040 (4)	0.015 (4)	−0.009 (4)	−0.008 (3)
C114	0.072 (5)	0.052 (4)	0.037 (4)	0.005 (4)	−0.010 (4)	−0.005 (3)
C115	0.084 (6)	0.086 (6)	0.055 (5)	0.042 (5)	−0.012 (4)	−0.009 (4)
C116	0.077 (5)	0.059 (5)	0.047 (4)	0.029 (4)	−0.004 (4)	−0.010 (4)
C121	0.052 (4)	0.043 (4)	0.025 (3)	0.009 (3)	0.004 (3)	0.001 (3)
C122	0.068 (5)	0.041 (4)	0.033 (4)	0.017 (3)	0.006 (3)	0.006 (3)
C123	0.105 (6)	0.036 (4)	0.040 (4)	0.017 (4)	0.005 (4)	0.009 (3)
C124	0.109 (7)	0.044 (4)	0.044 (4)	0.041 (5)	0.014 (4)	0.002 (3)
C125	0.087 (6)	0.061 (5)	0.045 (4)	0.039 (4)	0.016 (4)	0.011 (4)
C126	0.058 (4)	0.052 (4)	0.035 (4)	0.029 (4)	0.008 (3)	0.008 (3)
C131	0.058 (4)	0.030 (3)	0.036 (4)	0.013 (3)	0.011 (3)	0.007 (3)
C132	0.054 (5)	0.066 (5)	0.035 (4)	0.022 (4)	0.012 (3)	0.006 (3)
C133	0.055 (5)	0.068 (5)	0.057 (5)	0.020 (4)	0.013 (4)	0.009 (4)
C134	0.053 (5)	0.078 (5)	0.084 (6)	0.018 (4)	0.037 (5)	0.024 (5)
C135	0.066 (6)	0.110 (7)	0.051 (5)	0.031 (5)	0.025 (4)	0.021 (5)
C136	0.058 (5)	0.080 (5)	0.045 (4)	0.020 (4)	0.017 (4)	0.025 (4)
O1L	0.183 (14)	0.059 (7)	0.082 (9)	0.058 (8)	0.013 (9)	0.015 (7)
C1L	0.098 (13)	0.052 (9)	0.040 (8)	0.035 (9)	0.006 (8)	0.002 (7)
C2L	0.164 (11)	0.080 (6)	0.081 (7)	0.059 (7)	0.051 (7)	0.013 (6)

Geometric parameters (Å, º)

Pd1—C5	2.041 (6)	C62—H62A	0.9800
Pd1—O11^i	2.144 (4)	C62—H62B	0.9800
Pd1—C1	2.257 (5)	C62—H62C	0.9800
Pd1—P1	2.3228 (16)	P1—C131	1.832 (6)
C1—C11	1.403 (7)	P1—C121	1.836 (6)
C1—C2	1.460 (8)	P1—C111	1.839 (6)
C1—H1	1.0000	C111—C116	1.366 (8)
C11—O11	1.264 (6)	C111—C112	1.369 (8)
C11—C12	1.552 (9)	C112—C113	1.362 (9)
O11—Pd1^i	2.144 (4)	C112—H112	0.9500
C12—O12	1.220 (6)	C113—C114	1.351 (9)
C12—O13	1.324 (7)	C113—H113	0.9500
O13—C14	1.433 (8)	C114—C115	1.350 (9)
C14—H14A	0.9800	C114—H114	0.9500
C14—H14B	0.9800	C115—C116	1.395 (9)
C14—H14C	0.9800	C115—H115	0.9500
C2—C3	1.353 (8)	C116—H116	0.9500
C2—C21	1.509 (8)	C121—C126	1.385 (8)
C21—H21A	0.9800	C121—C122	1.388 (9)
C21—H21B	0.9800	C122—C123	1.415 (8)
C21—H21C	0.9800	C122—H122	0.9500
C3—C31	1.469 (8)	C123—C124	1.328 (10)
C3—C4	1.519 (8)	C123—H123	0.9500
C31—O31	1.213 (7)	C124—C125	1.374 (10)
C31—O32	1.330 (7)	C124—H124	0.9500
O32—C33	1.407 (8)	C125—C126	1.375 (8)
C33—H33A	0.9800	C125—H125	0.9500
C33—H33B	0.9800	C126—H126	0.9500
C33—H33C	0.9800	C131—C136	1.371 (8)
C4—C41	1.506 (8)	C131—C132	1.404 (8)
C4—C5	1.535 (8)	C132—C133	1.357 (9)
C4—C6	1.546 (8)	C132—H132	0.9500
C41—O41	1.197 (7)	C133—C134	1.374 (10)
C41—O42	1.345 (7)	C133—H133	0.9500
O42—C43	1.442 (7)	C134—C135	1.362 (10)
C43—H43A	0.9800	C134—H134	0.9500
C43—H43B	0.9800	C135—C136	1.361 (9)
C43—H43C	0.9800	C135—H135	0.9500
C5—C6	1.474 (8)	C136—H136	0.9500
C5—C51	1.505 (9)	O1L—C1L	1.201 (16)
C51—O51	1.218 (7)	C1L—C2L^ii	1.374 (18)
C51—O52	1.344 (7)	C1L—C1L^ii	1.55 (3)
O52—C53	1.418 (8)	C1L—C2L	1.597 (18)
C53—H53A	0.9800	C2L—C1L^ii	1.374 (18)
C53—H53B	0.9800	C2L—H2LA	0.9791
C53—H53C	0.9800	C2L—H2LB	0.9793
C6—C62	1.519 (8)	C2L—H2LC	0.9827
C6—C61	1.528 (8)	C2L—H2LD	0.9808
C61—H61A	0.9800	C2L—H2LE	0.9791
C61—H61B	0.9800	C2L—H2LF	0.9820
C61—H61C	0.9800
C5—Pd1—O11^i	171.4 (2)	H61A—C61—H61C	109.5
C5—Pd1—C1	83.4 (2)	H61B—C61—H61C	109.5
O11^i—Pd1—C1	93.94 (16)	C6—C62—H62A	109.5
C5—Pd1—P1	93.60 (16)	C6—C62—H62B	109.5
O11^i—Pd1—P1	87.95 (10)	H62A—C62—H62B	109.5
C1—Pd1—P1	172.04 (16)	C6—C62—H62C	109.5
C11—C1—C2	126.7 (5)	H62A—C62—H62C	109.5
C11—C1—Pd1	96.7 (3)	H62B—C62—H62C	109.5
C2—C1—Pd1	106.6 (3)	C131—P1—C121	104.7 (3)
C11—C1—H1	108.4	C131—P1—C111	105.4 (3)
C2—C1—H1	108.4	C121—P1—C111	102.0 (3)
Pd1—C1—H1	108.4	C131—P1—Pd1	107.51 (19)
O11—C11—C1	125.4 (6)	C121—P1—Pd1	109.84 (19)
O11—C11—C12	115.2 (5)	C111—P1—Pd1	125.6 (2)
C1—C11—C12	119.4 (5)	C116—C111—C112	115.6 (6)
C11—O11—Pd1^i	133.8 (4)	C116—C111—P1	121.4 (5)
O12—C12—O13	124.3 (6)	C112—C111—P1	123.0 (5)
O12—C12—C11	122.7 (5)	C113—C112—C111	123.5 (7)
O13—C12—C11	112.9 (5)	C113—C112—H112	118.3
C12—O13—C14	115.3 (5)	C111—C112—H112	118.3
O13—C14—H14A	109.5	C114—C113—C112	119.7 (7)
O13—C14—H14B	109.5	C114—C113—H113	120.1
H14A—C14—H14B	109.5	C112—C113—H113	120.1
O13—C14—H14C	109.5	C115—C114—C113	119.5 (7)
H14A—C14—H14C	109.5	C115—C114—H114	120.3
H14B—C14—H14C	109.5	C113—C114—H114	120.3
C3—C2—C1	119.1 (5)	C114—C115—C116	120.0 (7)
C3—C2—C21	123.9 (6)	C114—C115—H115	120.0
C1—C2—C21	117.0 (5)	C116—C115—H115	120.0
C2—C21—H21A	109.5	C111—C116—C115	121.7 (7)
C2—C21—H21B	109.5	C111—C116—H116	119.2
H21A—C21—H21B	109.5	C115—C116—H116	119.2
C2—C21—H21C	109.5	C126—C121—C122	118.4 (6)
H21A—C21—H21C	109.5	C126—C121—P1	118.7 (5)
H21B—C21—H21C	109.5	C122—C121—P1	122.9 (5)
C2—C3—C31	125.4 (6)	C121—C122—C123	118.8 (7)
C2—C3—C4	121.0 (6)	C121—C122—H122	120.6
C31—C3—C4	113.5 (5)	C123—C122—H122	120.6
O31—C31—O32	121.2 (6)	C124—C123—C122	121.4 (7)
O31—C31—C3	126.5 (6)	C124—C123—H123	119.3
O32—C31—C3	112.3 (6)	C122—C123—H123	119.3
C31—O32—C33	118.8 (5)	C123—C124—C125	120.3 (7)
O32—C33—H33A	109.5	C123—C124—H124	119.9
O32—C33—H33B	109.5	C125—C124—H124	119.9
H33A—C33—H33B	109.5	C124—C125—C126	119.9 (7)
O32—C33—H33C	109.5	C124—C125—H125	120.0
H33A—C33—H33C	109.5	C126—C125—H125	120.0
H33B—C33—H33C	109.5	C125—C126—C121	121.2 (7)
C41—C4—C3	114.7 (5)	C125—C126—H126	119.4
C41—C4—C5	115.9 (5)	C121—C126—H126	119.4
C3—C4—C5	121.3 (5)	C136—C131—C132	117.7 (6)
C41—C4—C6	118.4 (5)	C136—C131—P1	123.9 (5)
C3—C4—C6	117.4 (5)	C132—C131—P1	118.4 (5)
C5—C4—C6	57.2 (4)	C133—C132—C131	120.5 (6)
O41—C41—O42	121.7 (6)	C133—C132—H132	119.8
O41—C41—C4	127.1 (6)	C131—C132—H132	119.8
O42—C41—C4	111.1 (5)	C132—C133—C134	120.2 (7)
C41—O42—C43	115.7 (5)	C132—C133—H133	119.9
O42—C43—H43A	109.5	C134—C133—H133	119.9
O42—C43—H43B	109.5	C135—C134—C133	120.1 (7)
H43A—C43—H43B	109.5	C135—C134—H134	119.9
O42—C43—H43C	109.5	C133—C134—H134	119.9
H43A—C43—H43C	109.5	C134—C135—C136	119.9 (7)
H43B—C43—H43C	109.5	C134—C135—H135	120.1
C6—C5—C51	120.8 (5)	C136—C135—H135	120.1
C6—C5—C4	61.8 (4)	C135—C136—C131	121.6 (7)
C51—C5—C4	116.3 (5)	C135—C136—H136	119.2
C6—C5—Pd1	124.3 (4)	C131—C136—H136	119.2
C51—C5—Pd1	108.0 (4)	O1L—C1L—C2L^ii	127.7 (18)
C4—C5—Pd1	118.7 (4)	O1L—C1L—C1L^ii	165 (2)
O51—C51—O52	122.1 (6)	C2L^ii—C1L—C1L^ii	65.9 (12)
O51—C51—C5	126.1 (6)	O1L—C1L—C2L	114.3 (15)
O52—C51—C5	111.7 (5)	C2L^ii—C1L—C2L	117.7 (12)
C51—O52—C53	113.6 (5)	C1L^ii—C1L—C2L	51.8 (11)
O52—C53—H53A	109.5	C1L^ii—C2L—C1L	62.3 (12)
O52—C53—H53B	109.5	C1L^ii—C2L—H2LA	49.2
H53A—C53—H53B	109.5	C1L—C2L—H2LA	111.1
O52—C53—H53C	109.5	C1L^ii—C2L—H2LB	119.7
H53A—C53—H53C	109.5	C1L—C2L—H2LB	109.0
H53B—C53—H53C	109.5	H2LA—C2L—H2LB	109.6
C5—C6—C62	116.0 (5)	C1L^ii—C2L—H2LC	130.5
C5—C6—C61	124.3 (6)	C1L—C2L—H2LC	108.5
C62—C6—C61	110.5 (5)	H2LA—C2L—H2LC	109.3
C5—C6—C4	61.1 (4)	H2LB—C2L—H2LC	109.3
C62—C6—C4	115.2 (5)	C1L^ii—C2L—H2LD	109.8
C61—C6—C4	121.9 (5)	C1L^ii—C2L—H2LE	109.6
C6—C61—H61A	109.5	H2LD—C2L—H2LE	109.5
C6—C61—H61B	109.5	C1L^ii—C2L—H2LF	109.4
H61A—C61—H61B	109.5	H2LD—C2L—H2LF	109.2
C6—C61—H61C	109.5	H2LE—C2L—H2LF	109.4
C5—Pd1—C1—C11	−160.7 (4)	C51—C5—C6—C62	148.9 (5)
O11^i—Pd1—C1—C11	11.0 (4)	C4—C5—C6—C62	−105.8 (6)
C5—Pd1—C1—C2	67.8 (4)	Pd1—C5—C6—C62	1.4 (7)
O11^i—Pd1—C1—C2	−120.5 (4)	C51—C5—C6—C61	5.4 (9)
C2—C1—C11—O11	18.5 (8)	C4—C5—C6—C61	110.8 (6)
Pd1—C1—C11—O11	−98.0 (5)	Pd1—C5—C6—C61	−142.1 (5)
C2—C1—C11—C12	−163.7 (5)	C51—C5—C6—C4	−105.3 (6)
Pd1—C1—C11—C12	79.7 (5)	Pd1—C5—C6—C4	107.1 (5)
C1—C11—O11—Pd1^i	163.3 (4)	C41—C4—C6—C5	104.0 (6)
C12—C11—O11—Pd1^i	−14.5 (7)	C3—C4—C6—C5	−111.2 (6)
O11—C11—C12—O12	12.6 (8)	C41—C4—C6—C62	−148.9 (6)
C1—C11—C12—O12	−165.4 (5)	C3—C4—C6—C62	−4.2 (8)
O11—C11—C12—O13	−165.1 (5)	C5—C4—C6—C62	107.0 (6)
C1—C11—C12—O13	17.0 (7)	C41—C4—C6—C61	−10.4 (9)
O12—C12—O13—C14	1.4 (9)	C3—C4—C6—C61	134.3 (6)
C11—C12—O13—C14	179.0 (5)	C5—C4—C6—C61	−114.5 (7)
C11—C1—C2—C3	−173.4 (5)	C5—Pd1—P1—C131	86.5 (3)
Pd1—C1—C2—C3	−61.4 (5)	O11^i—Pd1—P1—C131	−85.0 (2)
C11—C1—C2—C21	7.2 (8)	C5—Pd1—P1—C121	−160.1 (3)
Pd1—C1—C2—C21	119.2 (4)	O11^i—Pd1—P1—C121	28.4 (2)
C1—C2—C3—C31	−173.2 (5)	C5—Pd1—P1—C111	−38.1 (3)
C21—C2—C3—C31	6.2 (9)	O11^i—Pd1—P1—C111	150.4 (3)
C1—C2—C3—C4	2.9 (8)	C131—P1—C111—C116	133.3 (6)
C21—C2—C3—C4	−177.8 (5)	C121—P1—C111—C116	24.1 (6)
C2—C3—C31—O31	−14.1 (10)	Pd1—P1—C111—C116	−101.3 (5)
C4—C3—C31—O31	169.6 (6)	C131—P1—C111—C112	−46.2 (6)
C2—C3—C31—O32	165.5 (5)	C121—P1—C111—C112	−155.3 (6)
C4—C3—C31—O32	−10.8 (7)	Pd1—P1—C111—C112	79.3 (6)
O31—C31—O32—C33	1.8 (9)	C116—C111—C112—C113	0.4 (10)
C3—C31—O32—C33	−177.8 (5)	P1—C111—C112—C113	179.8 (6)
C2—C3—C4—C41	−105.7 (6)	C111—C112—C113—C114	2.1 (12)
C31—C3—C4—C41	70.7 (7)	C112—C113—C114—C115	−1.7 (12)
C2—C3—C4—C5	41.8 (8)	C113—C114—C115—C116	−1.1 (13)
C31—C3—C4—C5	−141.7 (6)	C112—C111—C116—C115	−3.3 (11)
C2—C3—C4—C6	108.3 (6)	P1—C111—C116—C115	177.3 (6)
C31—C3—C4—C6	−75.2 (6)	C114—C115—C116—C111	3.7 (13)
C3—C4—C41—O41	−164.1 (7)	C131—P1—C121—C126	169.2 (5)
C5—C4—C41—O41	46.5 (10)	C111—P1—C121—C126	−81.1 (5)
C6—C4—C41—O41	−18.5 (11)	Pd1—P1—C121—C126	54.0 (5)
C3—C4—C41—O42	19.1 (8)	C131—P1—C121—C122	−12.2 (6)
C5—C4—C41—O42	−130.3 (6)	C111—P1—C121—C122	97.4 (5)
C6—C4—C41—O42	164.7 (5)	Pd1—P1—C121—C122	−127.4 (5)
O41—C41—O42—C43	5.8 (10)	C126—C121—C122—C123	1.2 (9)
C4—C41—O42—C43	−177.2 (6)	P1—C121—C122—C123	−177.4 (5)
C41—C4—C5—C6	−108.4 (6)	C121—C122—C123—C124	−2.4 (10)
C3—C4—C5—C6	104.4 (6)	C122—C123—C124—C125	2.0 (11)
C41—C4—C5—C51	4.2 (8)	C123—C124—C125—C126	−0.4 (11)
C3—C4—C5—C51	−143.0 (6)	C124—C125—C126—C121	−0.7 (10)
C6—C4—C5—C51	112.6 (6)	C122—C121—C126—C125	0.3 (9)
C41—C4—C5—Pd1	135.8 (5)	P1—C121—C126—C125	178.9 (5)
C3—C4—C5—Pd1	−11.3 (7)	C121—P1—C131—C136	86.8 (6)
C6—C4—C5—Pd1	−115.8 (5)	C111—P1—C131—C136	−20.4 (6)
C1—Pd1—C5—C6	−106.2 (5)	Pd1—P1—C131—C136	−156.4 (5)
P1—Pd1—C5—C6	81.2 (5)	C121—P1—C131—C132	−94.2 (5)
C1—Pd1—C5—C51	102.8 (4)	C111—P1—C131—C132	158.6 (5)
P1—Pd1—C5—C51	−69.8 (4)	Pd1—P1—C131—C132	22.6 (5)
C1—Pd1—C5—C4	−32.4 (5)	C136—C131—C132—C133	0.9 (10)
P1—Pd1—C5—C4	155.0 (4)	P1—C131—C132—C133	−178.2 (5)
C6—C5—C51—O51	−50.2 (8)	C131—C132—C133—C134	1.1 (11)
C4—C5—C51—O51	−121.5 (6)	C132—C133—C134—C135	−1.2 (12)
Pd1—C5—C51—O51	102.0 (6)	C133—C134—C135—C136	−0.6 (12)
C6—C5—C51—O52	134.1 (5)	C134—C135—C136—C131	2.6 (12)
C4—C5—C51—O52	62.8 (6)	C132—C131—C136—C135	−2.7 (10)
Pd1—C5—C51—O52	−73.7 (5)	P1—C131—C136—C135	176.2 (6)
O51—C51—O52—C53	3.7 (8)	O1L—C1L—C2L—C1L^ii	−174 (2)
C5—C51—O52—C53	179.6 (5)	C2L^ii—C1L—C2L—C1L^ii	−0.004 (2)

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

Hydrogen-bond geometry (Å, º)

D—H···A	D—H	H···A	D···A	D—H···A
C113—H113···O1L	0.95	2.53	3.275 (14)	135
C123—H123···O1L^iii	0.95	2.62	3.452 (13)	147

Symmetry code: (iii) −x+1, −y+1, −z+2.