Two precatalysts for application in propargylic CH activation

Möller, S.; Drexler, H.-J.; Heller, D.

doi:10.1107/S205322961901163X

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Two precatalysts for application in propargylic CH activation

S. Möller, H.-J. Drexler and D. Heller

The complexes {bis[(2-diphenylphosphanyl)phenyl] ether-κ²P,P′}(η⁴-norbornadiene)rhodium(I) tetrafluoridoborate, [Rh(C₇H₈)(C₃₆H₂₈OP₂)]BF₄, and {bis[(2-diphenylphosphanyl)phenyl] ether-κ²P,P′}[η⁴-(Z,Z)-cycloocta-1,5-diene]rhodium(I) tetrafluoridoborate dichloromethane monosolvate, [Rh(C₈H₁₂)(C₃₆H₂₈OP₂)]BF₄·CH₂Cl₂, are applied as precatalysts in redox-neutral atomic-economic propargylic CH activation [Lumbroso et al. (2013). Angew. Chem. Int. Ed. 52, 1890–1932]. In addition, the catalytically inactive pentacoordinated 18-electron complex {bis[(2-diphenylphosphanyl)phenyl] ether-κ²P,P′}chlorido(η⁴-norbornadiene)rhodium(I), [RhCl(C₇H₈)(C₃₆H₂₈OP₂)], was synthesized, which can form in the presence of chloride in the reaction system.

Keywords: rhodium complex; hydrogenation; precatalysts; crystal structure; hydrogen consumption; propargylic CH activation.

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Supporting information

	Crystallographic Information File (CIF) https://doi.org/10.1107/S205322961901163X/ov3130sup1.cif Contains datablocks compI, compII, compIII, global
	Structure factor file (CIF format) https://doi.org/10.1107/S205322961901163X/ov3130compIsup2.hkl Contains datablock compI
	Structure factor file (CIF format) https://doi.org/10.1107/S205322961901163X/ov3130compIIsup3.hkl Contains datablock compII
	Structure factor file (CIF format) https://doi.org/10.1107/S205322961901163X/ov3130compIIIsup4.hkl Contains datablock compIII

CCDC references: 1948472; 1948473; 1948474

Computing details top

For all structures, data collection: APEX2 (Bruker, 2014); cell refinement: SAINT (Bruker, 2013); data reduction: SAINT (Bruker, 2013); program(s) used to solve structure: SHELXS97 (Sheldrick, 2008); program(s) used to refine structure: SHELXL2014 (Sheldrick, 2015); molecular graphics: SHELXTL (Bruker, 2014); software used to prepare material for publication: SHELXTL (Bruker, 2014) and publCIF (Westrip, 2010).

{Bis[(2-diphenylphosphanyl)phenyl] ether-κ²P,P'}(η⁴-norbornadiene)rhodium(I) tetrafluoridoborate (compI) top

Crystal data top

[Rh(C₇H₈)(C₃₆H₂₈OP₂)]BF₄	F(000) = 3344
M_r = 820.38	D_x = 1.551 Mg m⁻³
Monoclinic, P2₁/c	Mo Kα radiation, λ = 0.71073 Å
a = 21.8106 (3) Å	Cell parameters from 9800 reflections
b = 18.0754 (2) Å	θ = 2.6–27.5°
c = 18.1455 (2) Å	µ = 0.63 mm⁻¹
β = 100.742 (1)°	T = 150 K
V = 7028.24 (15) Å³	Part of prism, orange
Z = 8	0.50 × 0.44 × 0.32 mm

Data collection top

Bruker APEXII CCD diffractometer	13063 independent reflections
Radiation source: sealed tube	11013 reflections with I > 2σ(I)
Graphite monochromator	R_int = 0.031
Detector resolution: 8.33 pixels mm^-1	θ_max = 25.5°, θ_min = 1.6°
φ and ω scans	h = −26→24
Absorption correction: multi-scan (SADABS; Bruker, 2014)	k = −21→21
T_min = 0.664, T_max = 0.746	l = −21→20
68856 measured reflections

Refinement top

Refinement on F²	Primary atom site location: structure-invariant direct methods
Least-squares matrix: full	Secondary atom site location: difference Fourier map
R[F² > 2σ(F²)] = 0.037	Hydrogen site location: inferred from neighbouring sites
wR(F²) = 0.105	H-atom parameters constrained
S = 1.07	w = 1/[σ²(F_o²) + (0.0408P)² + 20.3084P] where P = (F_o² + 2F_c²)/3
13063 reflections	(Δ/σ)_max = 0.002
937 parameters	Δρ_max = 1.34 e Å⁻³
24 restraints	Δρ_min = −1.29 e Å⁻³

Special details top

Geometry. All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes.

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å²) top

	x	y	z	U_iso*/U_eq
Rh1	0.17316 (2)	0.74146 (2)	0.03877 (2)	0.02192 (8)
P1	0.10970 (4)	0.63622 (5)	0.02064 (5)	0.02198 (18)
P2	0.15520 (4)	0.78805 (5)	−0.08330 (5)	0.02189 (18)
O1	0.15982 (11)	0.63852 (13)	−0.12610 (13)	0.0264 (5)
C1	0.12308 (16)	0.55765 (19)	−0.03872 (19)	0.0245 (7)
C2	0.11093 (17)	0.4849 (2)	−0.0191 (2)	0.0294 (8)
H2	0.0903	0.4762	0.0218	0.035*
C3	0.12861 (19)	0.4254 (2)	−0.0587 (2)	0.0345 (9)
H3	0.1193	0.3764	−0.0453	0.041*
C4	0.1594 (2)	0.4368 (2)	−0.1172 (2)	0.0389 (9)
H4	0.1736	0.3958	−0.1421	0.047*
C5	0.16978 (19)	0.5084 (2)	−0.1398 (2)	0.0356 (9)
H5	0.1900	0.5167	−0.1812	0.043*
C6	0.15043 (17)	0.56718 (19)	−0.1016 (2)	0.0270 (7)
C7	0.10860 (16)	0.67068 (19)	−0.17231 (18)	0.0244 (7)
C8	0.06783 (18)	0.6312 (2)	−0.2260 (2)	0.0307 (8)
H8	0.0725	0.5793	−0.2310	0.037*
C9	0.02032 (18)	0.6688 (2)	−0.2721 (2)	0.0355 (9)
H9	−0.0088	0.6426	−0.3083	0.043*
C10	0.01517 (18)	0.7460 (2)	−0.2654 (2)	0.0328 (8)
H10	−0.0167	0.7722	−0.2980	0.039*
C11	0.05565 (17)	0.7828 (2)	−0.2124 (2)	0.0297 (8)
H11	0.0522	0.8351	−0.2091	0.036*
C12	0.10256 (16)	0.74620 (19)	−0.16246 (19)	0.0236 (7)
C13	0.03055 (16)	0.66807 (19)	−0.0145 (2)	0.0275 (8)
C14	0.0096 (2)	0.7288 (2)	0.0221 (3)	0.0411 (10)
H14	0.0361	0.7502	0.0642	0.049*
C15	−0.0490 (2)	0.7573 (2)	−0.0023 (4)	0.0580 (15)
H15	−0.0640	0.7967	0.0241	0.070*
C16	−0.0857 (2)	0.7282 (3)	−0.0657 (4)	0.0662 (17)
H16	−0.1252	0.7500	−0.0844	0.079*
C17	−0.0671 (2)	0.6699 (3)	−0.1016 (3)	0.0513 (12)
H17	−0.0941	0.6501	−0.1442	0.062*
C18	−0.00793 (18)	0.6376 (2)	−0.0765 (2)	0.0363 (9)
H18	0.0052	0.5960	−0.1016	0.044*
C19	0.10460 (19)	0.58566 (19)	0.10690 (19)	0.0286 (8)
C20	0.1579 (2)	0.5506 (2)	0.1450 (2)	0.0374 (9)
H20	0.1964	0.5570	0.1285	0.045*
C21	0.1555 (3)	0.5060 (2)	0.2072 (2)	0.0494 (12)
H21	0.1917	0.4809	0.2320	0.059*
C22	0.0995 (3)	0.4987 (3)	0.2323 (2)	0.0621 (16)
H22	0.0978	0.4690	0.2751	0.074*
C23	0.0466 (3)	0.5336 (2)	0.1964 (2)	0.0533 (13)
H23	0.0087	0.5282	0.2144	0.064*
C24	0.0486 (2)	0.5778 (2)	0.1323 (2)	0.0388 (10)
H24	0.0120	0.6019	0.1070	0.047*
C25	0.12455 (16)	0.88152 (19)	−0.07940 (18)	0.0247 (7)
C26	0.16272 (18)	0.9439 (2)	−0.0717 (2)	0.0294 (8)
H26	0.2058	0.9386	−0.0731	0.035*
C27	0.1391 (2)	1.0129 (2)	−0.0622 (2)	0.0391 (10)
H27	0.1656	1.0550	−0.0570	0.047*
C28	0.0757 (2)	1.0204 (2)	−0.0603 (2)	0.0442 (11)
H28	0.0586	1.0680	−0.0551	0.053*
C29	0.0390 (2)	0.9603 (3)	−0.0659 (2)	0.0432 (11)
H29	−0.0039	0.9662	−0.0641	0.052*
C30	0.06193 (18)	0.8901 (2)	−0.0742 (2)	0.0318 (8)
H30	0.0354	0.8482	−0.0764	0.038*
C31	0.22847 (16)	0.79868 (19)	−0.11663 (19)	0.0253 (7)
C32	0.23407 (18)	0.8495 (2)	−0.1728 (2)	0.0306 (8)
H32	0.1984	0.8763	−0.1969	0.037*
C33	0.29141 (19)	0.8614 (2)	−0.1940 (2)	0.0365 (9)
H33	0.2955	0.8975	−0.2308	0.044*
C34	0.34207 (18)	0.8201 (2)	−0.1610 (2)	0.0393 (10)
H34	0.3812	0.8277	−0.1756	0.047*
C35	0.33723 (18)	0.7690 (2)	−0.1082 (2)	0.0355 (9)
H35	0.3729	0.7408	−0.0867	0.043*
C36	0.28044 (17)	0.7567 (2)	−0.0844 (2)	0.0283 (8)
H36	0.2774	0.7206	−0.0472	0.034*
C37	0.18969 (18)	0.8497 (2)	0.09314 (19)	0.0287 (8)
H37	0.1681	0.8958	0.0717	0.034*
C38	0.24468 (18)	0.8250 (2)	0.0747 (2)	0.0301 (8)
H38	0.2667	0.8519	0.0390	0.036*
C39	0.27914 (18)	0.7824 (2)	0.1429 (2)	0.0330 (8)
H39	0.3247	0.7730	0.1457	0.040*
C40	0.23671 (18)	0.7150 (2)	0.1429 (2)	0.0325 (8)
H40	0.2532	0.6640	0.1553	0.039*
C41	0.18204 (19)	0.7403 (2)	0.16146 (19)	0.0327 (9)
H41	0.1551	0.7092	0.1881	0.039*
C42	0.19005 (18)	0.8238 (2)	0.1737 (2)	0.0321 (8)
H42	0.1607	0.8490	0.2018	0.038*
C43	0.25974 (18)	0.8287 (2)	0.2069 (2)	0.0345 (9)
H43A	0.2709	0.8047	0.2567	0.041*
H43B	0.2759	0.8800	0.2091	0.041*
Rh2	0.34749 (2)	0.24149 (2)	0.13032 (2)	0.01640 (7)
P3	0.31862 (4)	0.12588 (4)	0.17023 (4)	0.01692 (16)
P4	0.43984 (4)	0.20273 (4)	0.09510 (4)	0.01535 (16)
O2	0.45302 (10)	0.14927 (11)	0.24878 (11)	0.0169 (4)
C51	0.35412 (15)	0.10025 (17)	0.26661 (17)	0.0178 (6)
C52	0.31940 (16)	0.06760 (18)	0.31545 (18)	0.0237 (7)
H52	0.2769	0.0555	0.2974	0.028*
C53	0.34553 (17)	0.05255 (19)	0.38950 (18)	0.0248 (7)
H53	0.3212	0.0299	0.4216	0.030*
C54	0.40723 (16)	0.07062 (18)	0.41651 (18)	0.0227 (7)
H54	0.4251	0.0608	0.4674	0.027*
C55	0.44339 (16)	0.10299 (17)	0.36981 (17)	0.0201 (7)
H55	0.4857	0.1158	0.3884	0.024*
C56	0.41652 (15)	0.11616 (16)	0.29562 (17)	0.0171 (6)
C57	0.48303 (14)	0.10056 (17)	0.20741 (17)	0.0169 (6)
C58	0.51508 (16)	0.03914 (18)	0.24038 (18)	0.0230 (7)
H58	0.5176	0.0292	0.2923	0.028*
C59	0.54326 (16)	−0.00730 (19)	0.19608 (19)	0.0259 (7)
H59	0.5652	−0.0497	0.2178	0.031*
C60	0.54000 (16)	0.00712 (18)	0.12047 (19)	0.0244 (7)
H60	0.5588	−0.0257	0.0904	0.029*
C61	0.50906 (15)	0.06978 (18)	0.08901 (17)	0.0199 (6)
H61	0.5070	0.0797	0.0372	0.024*
C62	0.48093 (14)	0.11840 (17)	0.13208 (17)	0.0165 (6)
C63	0.23535 (15)	0.11321 (19)	0.17163 (18)	0.0215 (7)
C64	0.20018 (16)	0.0566 (2)	0.1332 (2)	0.0299 (8)
H64	0.2190	0.0229	0.1039	0.036*
C65	0.13766 (18)	0.0489 (3)	0.1374 (2)	0.0393 (10)
H65	0.1141	0.0094	0.1117	0.047*
C66	0.10938 (17)	0.0980 (2)	0.1784 (2)	0.0371 (9)
H66	0.0663	0.0930	0.1801	0.044*
C67	0.14373 (18)	0.1546 (2)	0.2170 (2)	0.0331 (8)
H67	0.1244	0.1887	0.2454	0.040*
C68	0.20664 (17)	0.1616 (2)	0.2143 (2)	0.0285 (8)
H68	0.2304	0.1999	0.2420	0.034*
C69	0.33497 (14)	0.05015 (17)	0.11018 (17)	0.0189 (6)
C70	0.36883 (16)	−0.01234 (18)	0.13622 (19)	0.0236 (7)
H70	0.3837	−0.0188	0.1885	0.028*
C71	0.38105 (17)	−0.0657 (2)	0.0857 (2)	0.0295 (8)
H71	0.4046	−0.1084	0.1036	0.035*
C72	0.35909 (17)	−0.0571 (2)	0.0095 (2)	0.0302 (8)
H72	0.3676	−0.0937	−0.0248	0.036*
C73	0.32472 (17)	0.0051 (2)	−0.01648 (19)	0.0291 (8)
H73	0.3095	0.0110	−0.0687	0.035*
C74	0.31247 (15)	0.05862 (19)	0.03322 (18)	0.0235 (7)
H74	0.2888	0.1012	0.0151	0.028*
C75	0.43380 (15)	0.19761 (17)	−0.00664 (17)	0.0184 (6)
C76	0.37537 (16)	0.19583 (18)	−0.05217 (18)	0.0229 (7)
H76	0.3392	0.1944	−0.0301	0.028*
C77	0.36892 (17)	0.19614 (19)	−0.13001 (19)	0.0286 (8)
H77	0.3285	0.1936	−0.1606	0.034*
C78	0.42071 (18)	0.20018 (18)	−0.16270 (18)	0.0271 (8)
H78	0.4163	0.2012	−0.2158	0.032*
C79	0.47982 (18)	0.20278 (19)	−0.11771 (19)	0.0265 (7)
H79	0.5157	0.2060	−0.1402	0.032*
C80	0.48660 (16)	0.20076 (18)	−0.04019 (18)	0.0226 (7)
H80	0.5271	0.2015	−0.0098	0.027*
C81	0.49796 (14)	0.27554 (17)	0.12270 (17)	0.0177 (6)
C82	0.50611 (16)	0.33150 (18)	0.07270 (18)	0.0240 (7)
H82	0.4835	0.3297	0.0226	0.029*
C83	0.54665 (18)	0.38976 (19)	0.0948 (2)	0.0297 (8)
H83	0.5524	0.4270	0.0598	0.036*
C84	0.57875 (18)	0.3935 (2)	0.1680 (2)	0.0302 (8)
H84	0.6063	0.4336	0.1836	0.036*
C85	0.57062 (17)	0.3388 (2)	0.21831 (19)	0.0268 (7)
H85	0.5927	0.3415	0.2686	0.032*
C86	0.53057 (15)	0.27987 (19)	0.19638 (18)	0.0216 (7)
H86	0.5254	0.2425	0.2315	0.026*
C87	0.27633 (16)	0.3134 (2)	0.1663 (2)	0.0278 (8)
H87	0.2564	0.3019	0.2103	0.033*
C88	0.25457 (16)	0.2859 (2)	0.0950 (2)	0.0267 (7)
H88	0.2167	0.2539	0.0827	0.032*
C89	0.27199 (18)	0.3433 (2)	0.0397 (2)	0.0308 (8)
H89	0.2494	0.3407	−0.0135	0.037*
C90	0.34306 (17)	0.33590 (18)	0.0539 (2)	0.0273 (8)
H90	0.3678	0.3384	0.0127	0.033*
C91	0.36514 (17)	0.36228 (18)	0.1250 (2)	0.0270 (7)
H91	0.4075	0.3848	0.1403	0.032*
C92	0.30799 (18)	0.3876 (2)	0.1564 (2)	0.0305 (8)
H92	0.3154	0.4221	0.2003	0.037*
C93	0.2656 (2)	0.4155 (2)	0.0835 (2)	0.0380 (9)
H93A	0.2222	0.4252	0.0899	0.046*
H93B	0.2829	0.4592	0.0617	0.046*
B1	0.1869 (2)	0.3042 (2)	0.3786 (2)	0.0455 (12)
F1	0.12523 (13)	0.3061 (3)	0.3543 (2)	0.140 (2)
F2	0.20013 (15)	0.32071 (15)	0.45366 (14)	0.0730 (10)
F3	0.2147 (2)	0.3573 (2)	0.3418 (3)	0.145 (2)
F4	0.2133 (2)	0.23748 (17)	0.3685 (2)	0.1033 (15)
B2	0.6354 (2)	0.0976 (3)	0.4139 (3)	0.0543 (14)
F5	0.60486 (18)	0.16315 (18)	0.4017 (3)	0.143 (2)
F6	0.59538 (13)	0.04401 (15)	0.42811 (15)	0.0636 (8)
F7	0.65998 (16)	0.0784 (2)	0.35226 (16)	0.0869 (11)
F8	0.68433 (16)	0.1044 (2)	0.47283 (19)	0.1083 (14)

Atomic displacement parameters (Å²) top

	U¹¹	U²²	U³³	U¹²	U¹³	U²³
Rh1	0.02400 (15)	0.02361 (14)	0.01774 (14)	−0.00358 (10)	0.00281 (10)	0.00099 (10)
P1	0.0256 (5)	0.0209 (4)	0.0201 (4)	−0.0010 (3)	0.0058 (3)	−0.0001 (3)
P2	0.0215 (4)	0.0231 (4)	0.0207 (4)	−0.0019 (3)	0.0032 (3)	0.0020 (3)
O1	0.0282 (13)	0.0272 (13)	0.0243 (12)	0.0014 (10)	0.0064 (10)	0.0014 (10)
C1	0.0244 (17)	0.0240 (17)	0.0240 (17)	0.0046 (14)	0.0019 (13)	−0.0022 (13)
C2	0.033 (2)	0.0280 (19)	0.0268 (18)	−0.0009 (15)	0.0035 (15)	0.0009 (14)
C3	0.045 (2)	0.0232 (18)	0.033 (2)	0.0034 (16)	0.0011 (17)	−0.0025 (15)
C4	0.053 (3)	0.030 (2)	0.033 (2)	0.0135 (18)	0.0062 (18)	−0.0058 (16)
C5	0.041 (2)	0.037 (2)	0.031 (2)	0.0094 (17)	0.0109 (17)	−0.0024 (16)
C6	0.0296 (19)	0.0243 (17)	0.0270 (18)	0.0070 (14)	0.0048 (14)	0.0023 (14)
C7	0.0252 (18)	0.0293 (18)	0.0200 (16)	−0.0014 (14)	0.0073 (13)	0.0027 (14)
C8	0.038 (2)	0.0296 (19)	0.0260 (18)	−0.0052 (16)	0.0092 (16)	−0.0021 (15)
C9	0.035 (2)	0.045 (2)	0.0246 (18)	−0.0122 (18)	−0.0003 (15)	0.0007 (16)
C10	0.0256 (19)	0.046 (2)	0.0255 (19)	0.0035 (16)	0.0013 (15)	0.0072 (16)
C11	0.032 (2)	0.0313 (19)	0.0259 (18)	0.0039 (16)	0.0069 (15)	0.0069 (15)
C12	0.0222 (17)	0.0280 (18)	0.0205 (16)	−0.0026 (14)	0.0042 (13)	0.0025 (13)
C13	0.0230 (18)	0.0256 (18)	0.035 (2)	0.0014 (14)	0.0096 (15)	0.0083 (15)
C14	0.036 (2)	0.028 (2)	0.065 (3)	−0.0003 (17)	0.024 (2)	−0.0031 (19)
C15	0.048 (3)	0.029 (2)	0.107 (5)	0.012 (2)	0.042 (3)	0.013 (2)
C16	0.025 (2)	0.072 (4)	0.104 (5)	0.015 (2)	0.020 (3)	0.053 (4)
C17	0.033 (2)	0.066 (3)	0.051 (3)	−0.007 (2)	−0.003 (2)	0.024 (2)
C18	0.027 (2)	0.046 (2)	0.035 (2)	−0.0028 (17)	0.0065 (16)	0.0066 (18)
C19	0.047 (2)	0.0202 (17)	0.0202 (17)	−0.0065 (15)	0.0099 (15)	−0.0020 (13)
C20	0.057 (3)	0.0237 (18)	0.0270 (19)	−0.0029 (18)	−0.0025 (18)	−0.0007 (15)
C21	0.083 (4)	0.030 (2)	0.028 (2)	−0.011 (2)	−0.008 (2)	0.0032 (17)
C22	0.121 (5)	0.044 (3)	0.018 (2)	−0.028 (3)	0.008 (3)	0.0016 (19)
C23	0.095 (4)	0.039 (2)	0.034 (2)	−0.026 (3)	0.033 (3)	−0.012 (2)
C24	0.058 (3)	0.030 (2)	0.034 (2)	−0.0129 (19)	0.0235 (19)	−0.0060 (16)
C25	0.0294 (19)	0.0244 (17)	0.0199 (16)	−0.0004 (14)	0.0032 (14)	0.0010 (13)
C26	0.031 (2)	0.0310 (19)	0.0263 (18)	−0.0057 (15)	0.0057 (15)	0.0006 (15)
C27	0.059 (3)	0.029 (2)	0.028 (2)	−0.0062 (19)	0.0027 (18)	−0.0012 (16)
C28	0.060 (3)	0.035 (2)	0.035 (2)	0.017 (2)	0.003 (2)	−0.0042 (18)
C29	0.035 (2)	0.052 (3)	0.038 (2)	0.013 (2)	−0.0051 (18)	−0.0174 (19)
C30	0.031 (2)	0.036 (2)	0.0281 (19)	0.0003 (16)	0.0034 (15)	−0.0055 (16)
C31	0.0236 (17)	0.0294 (18)	0.0222 (17)	−0.0028 (14)	0.0025 (13)	−0.0023 (14)
C32	0.033 (2)	0.036 (2)	0.0233 (18)	−0.0035 (16)	0.0063 (15)	0.0015 (15)
C33	0.040 (2)	0.044 (2)	0.029 (2)	−0.0108 (18)	0.0149 (17)	−0.0062 (17)
C34	0.027 (2)	0.046 (2)	0.048 (2)	−0.0073 (18)	0.0147 (18)	−0.024 (2)
C35	0.0236 (19)	0.047 (2)	0.034 (2)	0.0073 (17)	−0.0002 (15)	−0.0206 (18)
C36	0.0303 (19)	0.0287 (18)	0.0245 (18)	0.0015 (15)	0.0015 (15)	−0.0058 (14)
C37	0.038 (2)	0.0243 (18)	0.0229 (18)	−0.0028 (15)	0.0027 (15)	−0.0030 (14)
C38	0.035 (2)	0.0302 (19)	0.0254 (18)	−0.0147 (16)	0.0066 (15)	−0.0040 (15)
C39	0.0255 (19)	0.039 (2)	0.032 (2)	−0.0026 (16)	−0.0009 (15)	−0.0066 (16)
C40	0.039 (2)	0.034 (2)	0.0206 (17)	−0.0033 (17)	−0.0049 (15)	0.0036 (15)
C41	0.043 (2)	0.039 (2)	0.0161 (17)	−0.0129 (17)	0.0064 (15)	0.0008 (15)
C42	0.037 (2)	0.038 (2)	0.0226 (18)	−0.0039 (17)	0.0109 (15)	−0.0040 (15)
C43	0.041 (2)	0.039 (2)	0.0220 (18)	−0.0088 (17)	0.0006 (16)	−0.0014 (16)
Rh2	0.01638 (13)	0.01748 (13)	0.01557 (13)	0.00231 (9)	0.00358 (9)	0.00136 (9)
P3	0.0168 (4)	0.0194 (4)	0.0148 (4)	−0.0001 (3)	0.0035 (3)	0.0002 (3)
P4	0.0168 (4)	0.0164 (4)	0.0128 (4)	−0.0001 (3)	0.0026 (3)	0.0008 (3)
O2	0.0205 (11)	0.0164 (10)	0.0150 (10)	0.0008 (9)	0.0063 (8)	0.0003 (8)
C51	0.0221 (16)	0.0171 (15)	0.0141 (14)	0.0010 (12)	0.0035 (12)	−0.0009 (12)
C52	0.0251 (18)	0.0240 (17)	0.0236 (17)	0.0011 (14)	0.0084 (14)	0.0010 (13)
C53	0.035 (2)	0.0243 (17)	0.0185 (16)	0.0024 (14)	0.0134 (14)	0.0019 (13)
C54	0.0353 (19)	0.0186 (16)	0.0144 (15)	0.0029 (14)	0.0053 (13)	−0.0015 (12)
C55	0.0265 (17)	0.0160 (15)	0.0171 (15)	0.0001 (13)	0.0023 (13)	−0.0018 (12)
C56	0.0249 (17)	0.0121 (14)	0.0162 (15)	−0.0010 (12)	0.0084 (12)	−0.0008 (11)
C57	0.0163 (15)	0.0167 (15)	0.0184 (15)	−0.0006 (12)	0.0054 (12)	−0.0026 (12)
C58	0.0272 (18)	0.0234 (17)	0.0185 (16)	0.0035 (14)	0.0043 (13)	0.0035 (13)
C59	0.0294 (19)	0.0210 (17)	0.0270 (18)	0.0076 (14)	0.0048 (14)	0.0037 (14)
C60	0.0270 (18)	0.0207 (16)	0.0273 (18)	0.0033 (14)	0.0099 (14)	−0.0033 (13)
C61	0.0220 (16)	0.0219 (16)	0.0166 (15)	−0.0011 (13)	0.0058 (12)	−0.0004 (12)
C62	0.0158 (15)	0.0160 (15)	0.0168 (15)	−0.0004 (12)	0.0013 (12)	0.0014 (12)
C63	0.0186 (16)	0.0269 (17)	0.0188 (16)	0.0016 (13)	0.0032 (12)	0.0047 (13)
C64	0.0232 (18)	0.039 (2)	0.0280 (18)	−0.0043 (15)	0.0072 (14)	−0.0052 (16)
C65	0.025 (2)	0.057 (3)	0.036 (2)	−0.0117 (18)	0.0060 (16)	−0.0096 (19)
C66	0.0192 (18)	0.060 (3)	0.033 (2)	−0.0015 (17)	0.0067 (15)	0.0015 (18)
C67	0.029 (2)	0.042 (2)	0.031 (2)	0.0059 (16)	0.0117 (16)	0.0020 (16)
C68	0.0290 (19)	0.0294 (19)	0.0287 (18)	−0.0018 (15)	0.0097 (15)	−0.0019 (15)
C69	0.0169 (15)	0.0208 (16)	0.0205 (16)	−0.0034 (12)	0.0071 (12)	−0.0016 (12)
C70	0.0223 (17)	0.0236 (17)	0.0261 (17)	−0.0037 (13)	0.0076 (13)	−0.0018 (13)
C71	0.0300 (19)	0.0214 (17)	0.039 (2)	−0.0008 (14)	0.0115 (16)	−0.0028 (15)
C72	0.032 (2)	0.0289 (19)	0.034 (2)	−0.0108 (15)	0.0161 (16)	−0.0141 (15)
C73	0.0311 (19)	0.037 (2)	0.0200 (17)	−0.0131 (16)	0.0076 (14)	−0.0057 (15)
C74	0.0215 (17)	0.0283 (18)	0.0208 (16)	−0.0056 (14)	0.0040 (13)	−0.0025 (14)
C75	0.0266 (17)	0.0152 (15)	0.0134 (14)	0.0010 (12)	0.0042 (12)	0.0015 (11)
C76	0.0277 (18)	0.0222 (16)	0.0188 (16)	−0.0034 (14)	0.0043 (13)	0.0006 (13)
C77	0.033 (2)	0.0279 (18)	0.0211 (17)	−0.0048 (15)	−0.0042 (14)	0.0010 (14)
C78	0.048 (2)	0.0198 (17)	0.0139 (15)	0.0034 (15)	0.0077 (15)	0.0017 (13)
C79	0.038 (2)	0.0221 (17)	0.0228 (17)	0.0062 (15)	0.0154 (15)	0.0028 (13)
C80	0.0271 (18)	0.0207 (16)	0.0207 (16)	0.0033 (13)	0.0061 (13)	0.0031 (13)
C81	0.0152 (15)	0.0183 (15)	0.0195 (15)	0.0002 (12)	0.0031 (12)	−0.0009 (12)
C82	0.0293 (18)	0.0213 (16)	0.0196 (16)	0.0000 (14)	−0.0002 (13)	0.0018 (13)
C83	0.039 (2)	0.0200 (17)	0.0292 (19)	−0.0061 (15)	0.0053 (16)	0.0044 (14)
C84	0.036 (2)	0.0247 (18)	0.0295 (19)	−0.0108 (15)	0.0063 (15)	−0.0040 (15)
C85	0.0302 (19)	0.0306 (19)	0.0187 (16)	−0.0084 (15)	0.0021 (14)	−0.0039 (14)
C86	0.0240 (17)	0.0246 (17)	0.0168 (15)	−0.0010 (13)	0.0056 (13)	0.0000 (13)
C87	0.0216 (17)	0.0322 (19)	0.0307 (19)	0.0079 (15)	0.0076 (14)	0.0002 (15)
C88	0.0173 (16)	0.0308 (19)	0.0311 (19)	0.0077 (14)	0.0022 (14)	0.0036 (15)
C89	0.036 (2)	0.0287 (19)	0.0266 (18)	0.0111 (16)	0.0027 (15)	0.0057 (15)
C90	0.035 (2)	0.0192 (16)	0.0294 (19)	0.0065 (14)	0.0094 (15)	0.0096 (14)
C91	0.0304 (19)	0.0164 (16)	0.035 (2)	0.0021 (14)	0.0076 (15)	0.0016 (14)
C92	0.033 (2)	0.0233 (18)	0.036 (2)	0.0074 (15)	0.0103 (16)	−0.0045 (15)
C93	0.041 (2)	0.029 (2)	0.043 (2)	0.0159 (17)	0.0072 (18)	0.0052 (17)
B1	0.045 (3)	0.051 (3)	0.039 (3)	0.004 (2)	0.004 (2)	−0.008 (2)
F1	0.043 (2)	0.258 (7)	0.106 (3)	−0.006 (3)	−0.019 (2)	−0.042 (4)
F2	0.105 (3)	0.0474 (16)	0.0525 (17)	0.0172 (16)	−0.0224 (16)	−0.0148 (13)
F3	0.136 (4)	0.151 (4)	0.174 (5)	0.057 (3)	0.099 (4)	0.092 (4)
F4	0.158 (4)	0.069 (2)	0.073 (2)	0.030 (2)	−0.005 (2)	−0.0293 (19)
B2	0.050 (3)	0.061 (4)	0.053 (3)	−0.008 (3)	0.013 (3)	−0.006 (3)
F5	0.087 (3)	0.068 (3)	0.285 (7)	0.020 (2)	0.062 (4)	0.050 (3)
F6	0.0629 (19)	0.072 (2)	0.0575 (17)	−0.0132 (15)	0.0167 (14)	0.0066 (15)
F7	0.100 (3)	0.102 (3)	0.067 (2)	−0.034 (2)	0.035 (2)	−0.0020 (19)
F8	0.089 (3)	0.128 (4)	0.096 (3)	−0.028 (3)	−0.012 (2)	−0.042 (3)

Geometric parameters (Å, º) top

Rh1—C40	2.178 (3)	Rh2—P4	2.3317 (8)
Rh1—C38	2.182 (3)	Rh2—P3	2.3363 (8)
Rh1—C37	2.190 (3)	P3—C69	1.826 (3)
Rh1—C41	2.199 (3)	P3—C63	1.835 (3)
Rh1—P2	2.3335 (9)	P3—C51	1.835 (3)
Rh1—P1	2.3393 (9)	P4—C75	1.828 (3)
P1—C13	1.819 (4)	P4—C62	1.831 (3)
P1—C19	1.834 (3)	P4—C81	1.831 (3)
P1—C1	1.838 (3)	O2—C57	1.397 (4)
P2—C31	1.821 (4)	O2—C56	1.402 (4)
P2—C25	1.823 (4)	C51—C56	1.395 (4)
P2—C12	1.827 (3)	C51—C52	1.399 (4)
O1—C6	1.391 (4)	C52—C53	1.385 (5)
O1—C7	1.393 (4)	C52—H52	0.9500
C1—C6	1.394 (5)	C53—C54	1.383 (5)
C1—C2	1.400 (5)	C53—H53	0.9500
C2—C3	1.388 (5)	C54—C55	1.390 (5)
C2—H2	0.9500	C54—H54	0.9500
C3—C4	1.373 (6)	C55—C56	1.385 (4)
C3—H3	0.9500	C55—H55	0.9500
C4—C5	1.389 (6)	C57—C58	1.387 (4)
C4—H4	0.9500	C57—C62	1.397 (4)
C5—C6	1.377 (5)	C58—C59	1.383 (5)
C5—H5	0.9500	C58—H58	0.9500
C7—C12	1.386 (5)	C59—C60	1.385 (5)
C7—C8	1.388 (5)	C59—H59	0.9500
C8—C9	1.384 (6)	C60—C61	1.386 (5)
C8—H8	0.9500	C60—H60	0.9500
C9—C10	1.406 (6)	C61—C62	1.392 (4)
C9—H9	0.9500	C61—H61	0.9500
C10—C11	1.353 (5)	C63—C64	1.387 (5)
C10—H10	0.9500	C63—C68	1.392 (5)
C11—C12	1.401 (5)	C64—C65	1.387 (5)
C11—H11	0.9500	C64—H64	0.9500
C13—C18	1.387 (5)	C65—C66	1.376 (6)
C13—C14	1.402 (5)	C65—H65	0.9500
C14—C15	1.373 (7)	C66—C67	1.380 (6)
C14—H14	0.9500	C66—H66	0.9500
C15—C16	1.377 (9)	C67—C68	1.388 (5)
C15—H15	0.9500	C67—H67	0.9500
C16—C17	1.341 (8)	C68—H68	0.9500
C16—H16	0.9500	C69—C70	1.384 (5)
C17—C18	1.413 (6)	C69—C74	1.400 (5)
C17—H17	0.9500	C70—C71	1.390 (5)
C18—H18	0.9500	C70—H70	0.9500
C19—C20	1.390 (6)	C71—C72	1.386 (5)
C19—C24	1.390 (6)	C71—H71	0.9500
C20—C21	1.396 (6)	C72—C73	1.383 (6)
C20—H20	0.9500	C72—H72	0.9500
C21—C22	1.387 (8)	C73—C74	1.383 (5)
C21—H21	0.9500	C73—H73	0.9500
C22—C23	1.367 (8)	C74—H74	0.9500
C22—H22	0.9500	C75—C76	1.384 (5)
C23—C24	1.418 (6)	C75—C80	1.400 (5)
C23—H23	0.9500	C76—C77	1.393 (5)
C24—H24	0.9500	C76—H76	0.9500
C25—C26	1.393 (5)	C77—C78	1.372 (5)
C25—C30	1.395 (5)	C77—H77	0.9500
C26—C27	1.372 (6)	C78—C79	1.392 (5)
C26—H26	0.9500	C78—H78	0.9500
C27—C28	1.396 (6)	C79—C80	1.387 (5)
C27—H27	0.9500	C79—H79	0.9500
C28—C29	1.342 (6)	C80—H80	0.9500
C28—H28	0.9500	C81—C82	1.392 (5)
C29—C30	1.383 (6)	C81—C86	1.395 (4)
C29—H29	0.9500	C82—C83	1.385 (5)
C30—H30	0.9500	C82—H82	0.9500
C31—C32	1.395 (5)	C83—C84	1.383 (5)
C31—C36	1.399 (5)	C83—H83	0.9500
C32—C33	1.392 (5)	C84—C85	1.379 (5)
C32—H32	0.9500	C84—H84	0.9500
C33—C34	1.375 (6)	C85—C86	1.388 (5)
C33—H33	0.9500	C85—H85	0.9500
C34—C35	1.349 (6)	C86—H86	0.9500
C34—H34	0.9500	C87—C88	1.385 (5)
C35—C36	1.404 (5)	C87—C92	1.535 (5)
C35—H35	0.9500	C87—H87	1.0000
C36—H36	0.9500	C88—C89	1.538 (5)
C37—C38	1.378 (5)	C88—H88	1.0000
C37—C42	1.534 (5)	C89—C90	1.529 (5)
C37—H37	1.0000	C89—C93	1.547 (5)
C38—C39	1.530 (5)	C89—H89	1.0000
C38—H38	1.0000	C90—C91	1.375 (5)
C39—C40	1.530 (5)	C90—H90	1.0000
C39—C43	1.554 (5)	C91—C92	1.534 (5)
C39—H39	1.0000	C91—H91	1.0000
C40—C41	1.376 (6)	C92—C93	1.549 (5)
C40—H40	1.0000	C92—H92	1.0000
C41—C42	1.530 (5)	C93—H93A	0.9900
C41—H41	1.0000	C93—H93B	0.9900
C42—C43	1.530 (5)	B1—F1	1.336 (4)
C42—H42	1.0000	B1—F4	1.363 (4)
C43—H43A	0.9900	B1—F2	1.372 (4)
C43—H43B	0.9900	B1—F3	1.372 (5)
Rh2—C88	2.163 (3)	B2—F5	1.356 (5)
Rh2—C90	2.190 (3)	B2—F6	1.361 (5)
Rh2—C87	2.214 (3)	B2—F8	1.369 (5)
Rh2—C91	2.222 (3)	B2—F7	1.372 (5)

C40—Rh1—C38	65.71 (14)	C88—Rh2—P4	147.11 (10)
C40—Rh1—C37	77.31 (14)	C90—Rh2—P4	89.94 (10)
C38—Rh1—C37	36.74 (14)	C87—Rh2—P4	161.10 (10)
C40—Rh1—C41	36.65 (15)	C91—Rh2—P4	96.76 (10)
C38—Rh1—C41	77.34 (14)	C88—Rh2—P3	97.60 (10)
C37—Rh1—C41	64.92 (14)	C90—Rh2—P3	155.61 (10)
C40—Rh1—P2	150.43 (11)	C87—Rh2—P3	100.93 (10)
C38—Rh1—P2	91.03 (10)	C91—Rh2—P3	162.05 (10)
C37—Rh1—P2	95.15 (10)	P4—Rh2—P3	96.47 (3)
C41—Rh1—P2	158.76 (11)	C69—P3—C63	102.63 (15)
C40—Rh1—P1	102.00 (10)	C69—P3—C51	106.54 (14)
C38—Rh1—P1	167.48 (10)	C63—P3—C51	101.43 (14)
C37—Rh1—P1	146.40 (10)	C69—P3—Rh2	113.06 (10)
C41—Rh1—P1	94.18 (10)	C63—P3—Rh2	116.14 (11)
P2—Rh1—P1	99.77 (3)	C51—P3—Rh2	115.53 (10)
C13—P1—C19	104.61 (17)	C75—P4—C62	105.43 (14)
C13—P1—C1	106.44 (16)	C75—P4—C81	103.21 (14)
C19—P1—C1	99.01 (16)	C62—P4—C81	103.39 (14)
C13—P1—Rh1	106.86 (12)	C75—P4—Rh2	112.87 (11)
C19—P1—Rh1	114.43 (12)	C62—P4—Rh2	122.58 (10)
C1—P1—Rh1	123.80 (12)	C81—P4—Rh2	107.36 (10)
C31—P2—C25	105.41 (16)	C57—O2—C56	115.6 (2)
C31—P2—C12	104.13 (15)	C56—C51—C52	117.0 (3)
C25—P2—C12	103.47 (16)	C56—C51—P3	121.1 (2)
C31—P2—Rh1	110.54 (11)	C52—C51—P3	121.9 (2)
C25—P2—Rh1	107.19 (11)	C53—C52—C51	121.6 (3)
C12—P2—Rh1	124.51 (11)	C53—C52—H52	119.2
C6—O1—C7	115.4 (3)	C51—C52—H52	119.2
C6—C1—C2	117.0 (3)	C54—C53—C52	119.6 (3)
C6—C1—P1	121.6 (3)	C54—C53—H53	120.2
C2—C1—P1	121.2 (3)	C52—C53—H53	120.2
C3—C2—C1	120.9 (3)	C53—C54—C55	120.6 (3)
C3—C2—H2	119.6	C53—C54—H54	119.7
C1—C2—H2	119.6	C55—C54—H54	119.7
C4—C3—C2	120.4 (4)	C56—C55—C54	118.7 (3)
C4—C3—H3	119.8	C56—C55—H55	120.7
C2—C3—H3	119.8	C54—C55—H55	120.7
C3—C4—C5	119.9 (4)	C55—C56—C51	122.5 (3)
C3—C4—H4	120.0	C55—C56—O2	118.5 (3)
C5—C4—H4	120.0	C51—C56—O2	118.9 (3)
C6—C5—C4	119.2 (4)	C58—C57—O2	121.5 (3)
C6—C5—H5	120.4	C58—C57—C62	121.9 (3)
C4—C5—H5	120.4	O2—C57—C62	116.6 (3)
C5—C6—O1	118.5 (3)	C59—C58—C57	118.6 (3)
C5—C6—C1	122.4 (3)	C59—C58—H58	120.7
O1—C6—C1	119.1 (3)	C57—C58—H58	120.7
C12—C7—C8	122.2 (3)	C58—C59—C60	121.0 (3)
C12—C7—O1	114.7 (3)	C58—C59—H59	119.5
C8—C7—O1	123.0 (3)	C60—C59—H59	119.5
C9—C8—C7	118.8 (4)	C59—C60—C61	119.5 (3)
C9—C8—H8	120.6	C59—C60—H60	120.2
C7—C8—H8	120.6	C61—C60—H60	120.2
C8—C9—C10	119.9 (3)	C60—C61—C62	121.1 (3)
C8—C9—H9	120.1	C60—C61—H61	119.5
C10—C9—H9	120.1	C62—C61—H61	119.5
C11—C10—C9	119.9 (4)	C61—C62—C57	117.8 (3)
C11—C10—H10	120.1	C61—C62—P4	123.8 (2)
C9—C10—H10	120.1	C57—C62—P4	118.4 (2)
C10—C11—C12	121.9 (4)	C64—C63—C68	118.7 (3)
C10—C11—H11	119.1	C64—C63—P3	122.8 (3)
C12—C11—H11	119.1	C68—C63—P3	118.6 (3)
C7—C12—C11	117.2 (3)	C65—C64—C63	120.2 (4)
C7—C12—P2	116.6 (3)	C65—C64—H64	119.9
C11—C12—P2	126.1 (3)	C63—C64—H64	119.9
C18—C13—C14	119.6 (4)	C66—C65—C64	120.7 (4)
C18—C13—P1	123.4 (3)	C66—C65—H65	119.7
C14—C13—P1	116.9 (3)	C64—C65—H65	119.7
C15—C14—C13	120.4 (5)	C65—C66—C67	119.8 (4)
C15—C14—H14	119.8	C65—C66—H66	120.1
C13—C14—H14	119.8	C67—C66—H66	120.1
C14—C15—C16	119.2 (5)	C66—C67—C68	119.7 (4)
C14—C15—H15	120.4	C66—C67—H67	120.1
C16—C15—H15	120.4	C68—C67—H67	120.1
C17—C16—C15	121.6 (4)	C67—C68—C63	120.9 (3)
C17—C16—H16	119.2	C67—C68—H68	119.6
C15—C16—H16	119.2	C63—C68—H68	119.6
C16—C17—C18	120.6 (5)	C70—C69—C74	119.7 (3)
C16—C17—H17	119.7	C70—C69—P3	124.0 (2)
C18—C17—H17	119.7	C74—C69—P3	116.3 (2)
C13—C18—C17	118.4 (4)	C69—C70—C71	119.8 (3)
C13—C18—H18	120.8	C69—C70—H70	120.1
C17—C18—H18	120.8	C71—C70—H70	120.1
C20—C19—C24	119.6 (4)	C72—C71—C70	120.4 (3)
C20—C19—P1	118.3 (3)	C72—C71—H71	119.8
C24—C19—P1	122.1 (3)	C70—C71—H71	119.8
C19—C20—C21	120.7 (4)	C73—C72—C71	119.7 (3)
C19—C20—H20	119.6	C73—C72—H72	120.1
C21—C20—H20	119.6	C71—C72—H72	120.1
C22—C21—C20	119.3 (5)	C74—C73—C72	120.3 (3)
C22—C21—H21	120.3	C74—C73—H73	119.8
C20—C21—H21	120.3	C72—C73—H73	119.8
C23—C22—C21	121.0 (4)	C73—C74—C69	120.0 (3)
C23—C22—H22	119.5	C73—C74—H74	120.0
C21—C22—H22	119.5	C69—C74—H74	120.0
C22—C23—C24	119.9 (5)	C76—C75—C80	118.8 (3)
C22—C23—H23	120.0	C76—C75—P4	119.3 (2)
C24—C23—H23	120.0	C80—C75—P4	121.8 (2)
C19—C24—C23	119.5 (5)	C75—C76—C77	120.9 (3)
C19—C24—H24	120.2	C75—C76—H76	119.6
C23—C24—H24	120.2	C77—C76—H76	119.6
C26—C25—C30	118.5 (3)	C78—C77—C76	120.2 (3)
C26—C25—P2	122.5 (3)	C78—C77—H77	119.9
C30—C25—P2	118.4 (3)	C76—C77—H77	119.9
C27—C26—C25	121.2 (4)	C77—C78—C79	119.7 (3)
C27—C26—H26	119.4	C77—C78—H78	120.2
C25—C26—H26	119.4	C79—C78—H78	120.2
C26—C27—C28	119.2 (4)	C80—C79—C78	120.4 (3)
C26—C27—H27	120.4	C80—C79—H79	119.8
C28—C27—H27	120.4	C78—C79—H79	119.8
C29—C28—C27	120.0 (4)	C79—C80—C75	120.1 (3)
C29—C28—H28	120.0	C79—C80—H80	120.0
C27—C28—H28	120.0	C75—C80—H80	120.0
C28—C29—C30	121.9 (4)	C82—C81—C86	118.7 (3)
C28—C29—H29	119.0	C82—C81—P4	120.7 (2)
C30—C29—H29	119.0	C86—C81—P4	120.4 (2)
C29—C30—C25	119.2 (4)	C83—C82—C81	121.0 (3)
C29—C30—H30	120.4	C83—C82—H82	119.5
C25—C30—H30	120.4	C81—C82—H82	119.5
C32—C31—C36	119.3 (3)	C84—C83—C82	119.8 (3)
C32—C31—P2	120.9 (3)	C84—C83—H83	120.1
C36—C31—P2	119.8 (3)	C82—C83—H83	120.1
C33—C32—C31	120.6 (4)	C85—C84—C83	119.8 (3)
C33—C32—H32	119.7	C85—C84—H84	120.1
C31—C32—H32	119.7	C83—C84—H84	120.1
C34—C33—C32	119.1 (4)	C84—C85—C86	120.8 (3)
C34—C33—H33	120.4	C84—C85—H85	119.6
C32—C33—H33	120.4	C86—C85—H85	119.6
C35—C34—C33	121.2 (4)	C85—C86—C81	119.9 (3)
C35—C34—H34	119.4	C85—C86—H86	120.0
C33—C34—H34	119.4	C81—C86—H86	120.0
C34—C35—C36	121.2 (4)	C88—C87—C92	106.7 (3)
C34—C35—H35	119.4	C88—C87—Rh2	69.56 (19)
C36—C35—H35	119.4	C92—C87—Rh2	97.1 (2)
C31—C36—C35	118.5 (4)	C88—C87—H87	123.2
C31—C36—H36	120.7	C92—C87—H87	123.2
C35—C36—H36	120.7	Rh2—C87—H87	123.2
C38—C37—C42	106.4 (3)	C87—C88—C89	106.5 (3)
C38—C37—Rh1	71.3 (2)	C87—C88—Rh2	73.6 (2)
C42—C37—Rh1	97.4 (2)	C89—C88—Rh2	96.4 (2)
C38—C37—H37	122.9	C87—C88—H88	122.7
C42—C37—H37	122.9	C89—C88—H88	122.7
Rh1—C37—H37	122.9	Rh2—C88—H88	122.7
C37—C38—C39	106.5 (3)	C90—C89—C88	101.4 (3)
C37—C38—Rh1	71.9 (2)	C90—C89—C93	100.0 (3)
C39—C38—Rh1	96.3 (2)	C88—C89—C93	100.2 (3)
C37—C38—H38	123.0	C90—C89—H89	117.4
C39—C38—H38	123.0	C88—C89—H89	117.4
Rh1—C38—H38	123.0	C93—C89—H89	117.4
C40—C39—C38	101.2 (3)	C91—C90—C89	107.1 (3)
C40—C39—C43	100.4 (3)	C91—C90—Rh2	73.1 (2)
C38—C39—C43	99.9 (3)	C89—C90—Rh2	95.6 (2)
C40—C39—H39	117.4	C91—C90—H90	122.8
C38—C39—H39	117.4	C89—C90—H90	122.8
C43—C39—H39	117.4	Rh2—C90—H90	122.8
C41—C40—C39	106.7 (3)	C90—C91—C92	106.6 (3)
C41—C40—Rh1	72.5 (2)	C90—C91—Rh2	70.57 (19)
C39—C40—Rh1	96.5 (2)	C92—C91—Rh2	96.8 (2)
C41—C40—H40	122.8	C90—C91—H91	123.1
C39—C40—H40	122.8	C92—C91—H91	123.1
Rh1—C40—H40	122.8	Rh2—C91—H91	123.1
C40—C41—C42	106.4 (3)	C91—C92—C87	101.3 (3)
C40—C41—Rh1	70.8 (2)	C91—C92—C93	100.2 (3)
C42—C41—Rh1	97.1 (2)	C87—C92—C93	100.0 (3)
C40—C41—H41	123.0	C91—C92—H92	117.4
C42—C41—H41	123.0	C87—C92—H92	117.4
Rh1—C41—H41	123.0	C93—C92—H92	117.4
C43—C42—C41	101.1 (3)	C89—C93—C92	93.9 (3)
C43—C42—C37	100.7 (3)	C89—C93—H93A	112.9
C41—C42—C37	100.5 (3)	C92—C93—H93A	112.9
C43—C42—H42	117.2	C89—C93—H93B	112.9
C41—C42—H42	117.2	C92—C93—H93B	112.9
C37—C42—H42	117.2	H93A—C93—H93B	110.4
C42—C43—C39	93.6 (3)	F1—B1—F4	113.8 (4)
C42—C43—H43A	113.0	F1—B1—F2	109.5 (3)
C39—C43—H43A	113.0	F4—B1—F2	108.1 (3)
C42—C43—H43B	113.0	F1—B1—F3	109.3 (4)
C39—C43—H43B	113.0	F4—B1—F3	108.5 (4)
H43A—C43—H43B	110.4	F2—B1—F3	107.5 (4)
C88—Rh2—C90	66.08 (14)	F5—B2—F6	109.9 (4)
C88—Rh2—C87	36.87 (13)	F5—B2—F8	109.7 (4)
C90—Rh2—C87	77.21 (13)	F6—B2—F8	110.5 (4)
C88—Rh2—C91	77.44 (14)	F5—B2—F7	110.0 (4)
C90—Rh2—C91	36.31 (13)	F6—B2—F7	109.6 (4)
C87—Rh2—C91	64.71 (13)	F8—B2—F7	107.0 (4)

Hydrogen-bond geometry (Å, º) top

D—H···A	D—H	H···A	D···A	D—H···A
C36—H36···F8ⁱ	0.95	2.55	3.418 (5)	152
C68—H68···F4	0.95	2.49	3.094 (5)	122
C74—H74···F2ⁱⁱ	0.95	2.48	3.395 (5)	161
C86—H86···O2	0.95	2.37	3.152 (4)	140

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

{Bis[(2-diphenylphosphanyl)phenyl] ether-κ²P,P'}[η⁴-(Z,Z)-cycloocta-1,5-\ diene]rhodium(I) tetrafluoridoborate dichloromethane monosolvate (compII) top

Crystal data top

[Rh(C₈H₁₂)(C₃₆H₂₈OP₂)]BF₄·CH₂Cl₂	Z = 2
M_r = 921.34	F(000) = 940
Triclinic, P1	D_x = 1.574 Mg m⁻³
a = 11.3056 (3) Å	Mo Kα radiation, λ = 0.71073 Å
b = 12.8231 (4) Å	Cell parameters from 9759 reflections
c = 14.6101 (4) Å	θ = 2.2–27.3°
α = 83.286 (1)°	µ = 0.72 mm⁻¹
β = 74.695 (1)°	T = 150 K
γ = 72.262 (1)°	Rod, orange
V = 1944.29 (10) Å³	0.35 × 0.15 × 0.12 mm

Data collection top

Bruker APEXII CCD diffractometer	7240 independent reflections
Radiation source: sealed tube	6334 reflections with I > 2σ(I)
Graphite monochromator	R_int = 0.048
Detector resolution: 8.33 pixels mm^-1	θ_max = 25.5°, θ_min = 1.7°
φ and ω scans	h = −13→13
Absorption correction: multi-scan (SADABS; Bruker, 2014)	k = −15→15
T_min = 0.863, T_max = 0.996	l = −17→17
67143 measured reflections

Refinement top

Refinement on F²	Primary atom site location: structure-invariant direct methods
Least-squares matrix: full	Secondary atom site location: difference Fourier map
R[F² > 2σ(F²)] = 0.045	Hydrogen site location: inferred from neighbouring sites
wR(F²) = 0.127	H-atom parameters constrained
S = 1.08	w = 1/[σ²(F_o²) + (0.0636P)² + 6.1906P] where P = (F_o² + 2F_c²)/3
7240 reflections	(Δ/σ)_max = 0.002
533 parameters	Δρ_max = 1.53 e Å⁻³
69 restraints	Δρ_min = −1.06 e Å⁻³

Special details top

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å²) top

	x	y	z	U_iso*/U_eq	Occ. (<1)
Rh1	0.45096 (3)	0.19856 (2)	0.36409 (2)	0.01773 (11)
P1	0.47334 (9)	0.11771 (8)	0.21906 (7)	0.0171 (2)
P2	0.62749 (9)	0.27166 (8)	0.30918 (7)	0.0176 (2)
O1	0.7523 (2)	0.0578 (2)	0.23351 (18)	0.0195 (6)
C1	0.7276 (3)	0.2450 (3)	0.1893 (3)	0.0187 (8)
C2	0.7493 (4)	0.3262 (4)	0.1205 (3)	0.0256 (9)
H2	0.7140	0.4011	0.1362	0.031*
C3	0.8218 (4)	0.2994 (4)	0.0294 (3)	0.0291 (9)
H3	0.8356	0.3557	−0.0169	0.035*
C4	0.8739 (4)	0.1911 (4)	0.0060 (3)	0.0288 (9)
H4	0.9249	0.1730	−0.0562	0.035*
C5	0.8525 (4)	0.1086 (3)	0.0724 (3)	0.0237 (8)
H5	0.8878	0.0339	0.0563	0.028*
C6	0.7788 (4)	0.1366 (3)	0.1630 (3)	0.0200 (8)
C7	0.7240 (4)	−0.0266 (3)	0.1992 (3)	0.0199 (8)
C8	0.8156 (4)	−0.1259 (3)	0.1854 (3)	0.0231 (8)
H8	0.8930	−0.1386	0.2046	0.028*
C9	0.7941 (4)	−0.2073 (3)	0.1433 (3)	0.0283 (9)
H9	0.8559	−0.2771	0.1344	0.034*
C10	0.6817 (4)	−0.1864 (4)	0.1143 (3)	0.0279 (9)
H10	0.6691	−0.2401	0.0811	0.033*
C11	0.5883 (4)	−0.0887 (3)	0.1331 (3)	0.0233 (8)
H11	0.5106	−0.0767	0.1145	0.028*
C12	0.6051 (4)	−0.0063 (3)	0.1789 (3)	0.0193 (8)
C13	0.7450 (4)	0.2369 (3)	0.3825 (3)	0.0205 (8)
C14	0.8593 (4)	0.1540 (4)	0.3600 (3)	0.0273 (9)
H14	0.8787	0.1134	0.3049	0.033*
C15	0.9463 (4)	0.1296 (4)	0.4178 (3)	0.0331 (10)
H15	1.0235	0.0719	0.4023	0.040*
C16	0.9200 (4)	0.1889 (4)	0.4964 (3)	0.0345 (10)
H16	0.9794	0.1729	0.5351	0.041*
C17	0.8074 (4)	0.2720 (4)	0.5194 (3)	0.0338 (10)
H17	0.7896	0.3133	0.5738	0.041*
C18	0.7200 (4)	0.2957 (4)	0.4634 (3)	0.0290 (9)
H18	0.6422	0.3525	0.4804	0.035*
C19	0.5799 (4)	0.4218 (3)	0.3056 (3)	0.0206 (8)
C20	0.6676 (4)	0.4788 (4)	0.3045 (3)	0.0267 (9)
H20	0.7510	0.4396	0.3116	0.032*
C21	0.6340 (5)	0.5915 (4)	0.2932 (3)	0.0314 (10)
H21	0.6942	0.6297	0.2928	0.038*
C22	0.5132 (5)	0.6489 (4)	0.2825 (3)	0.0318 (10)
H22	0.4901	0.7266	0.2750	0.038*
C23	0.4260 (4)	0.5933 (4)	0.2827 (3)	0.0300 (9)
H23	0.3433	0.6329	0.2745	0.036*
C24	0.4581 (4)	0.4807 (3)	0.2948 (3)	0.0237 (8)
H24	0.3971	0.4432	0.2957	0.028*
C25	0.4803 (4)	0.2166 (3)	0.1192 (3)	0.0197 (8)
C26	0.5598 (4)	0.1890 (3)	0.0292 (3)	0.0232 (8)
H26	0.6132	0.1162	0.0182	0.028*
C27	0.5602 (4)	0.2688 (4)	−0.0442 (3)	0.0290 (9)
H27	0.6161	0.2512	−0.1049	0.035*
C28	0.4788 (4)	0.3739 (4)	−0.0282 (3)	0.0308 (10)
H28	0.4780	0.4277	−0.0787	0.037*
C29	0.3987 (4)	0.4014 (4)	0.0603 (3)	0.0301 (9)
H29	0.3432	0.4736	0.0706	0.036*
C30	0.4001 (4)	0.3229 (3)	0.1338 (3)	0.0243 (8)
H30	0.3458	0.3416	0.1949	0.029*
C31	0.3398 (4)	0.0673 (3)	0.2132 (3)	0.0205 (8)
C32	0.3212 (4)	−0.0267 (3)	0.2661 (3)	0.0247 (9)
H32	0.3743	−0.0614	0.3081	0.030*
C33	0.2266 (4)	−0.0700 (4)	0.2582 (3)	0.0304 (10)
H33	0.2156	−0.1344	0.2943	0.036*
C34	0.1480 (4)	−0.0198 (4)	0.1981 (4)	0.0353 (11)
H34	0.0826	−0.0495	0.1932	0.042*
C35	0.1645 (4)	0.0734 (4)	0.1453 (3)	0.0345 (10)
H35	0.1107	0.1078	0.1037	0.041*
C36	0.2596 (4)	0.1170 (4)	0.1529 (3)	0.0269 (9)
H36	0.2702	0.1814	0.1167	0.032*
C37	0.3889 (4)	0.3114 (4)	0.4845 (3)	0.0243 (9)
H37	0.4384	0.3660	0.4754	0.029*
C38	0.4538 (4)	0.2081 (4)	0.5132 (3)	0.0271 (9)
H38	0.5402	0.2035	0.5216	0.033*
C39	0.3940 (4)	0.1283 (4)	0.5752 (3)	0.0295 (9)
H39A	0.3691	0.1510	0.6417	0.035*
H39B	0.4583	0.0555	0.5718	0.035*
C40	0.2760 (4)	0.1176 (4)	0.5487 (3)	0.0311 (10)
H40A	0.2641	0.0448	0.5711	0.037*
H40B	0.1992	0.1741	0.5809	0.037*
C41	0.2893 (4)	0.1312 (4)	0.4419 (3)	0.0251 (9)
H41	0.2868	0.0654	0.4127	0.030*
C42	0.2416 (4)	0.2295 (4)	0.3951 (3)	0.0247 (9)
H42	0.2105	0.2205	0.3393	0.030*
C43	0.1793 (4)	0.3395 (4)	0.4379 (3)	0.0318 (10)
H43A	0.0889	0.3447	0.4698	0.038*
H43B	0.1796	0.3969	0.3863	0.038*
C44	0.2452 (4)	0.3622 (4)	0.5102 (3)	0.0319 (10)
H44A	0.2264	0.4423	0.5142	0.038*
H44B	0.2090	0.3328	0.5737	0.038*
B1	0.0760 (4)	0.6454 (3)	0.2708 (3)	0.0338 (12)
F1	−0.0415 (3)	0.6392 (3)	0.2676 (3)	0.0623 (9)
F2	0.0927 (10)	0.7438 (6)	0.2437 (12)	0.091 (5)	0.47 (2)
F3	0.0881 (9)	0.6184 (12)	0.3629 (4)	0.068 (4)	0.47 (2)
F4	0.1700 (5)	0.5658 (10)	0.2151 (9)	0.073 (4)	0.47 (2)
F2'	0.1176 (11)	0.5802 (9)	0.3418 (9)	0.091 (4)	0.53 (2)
F3'	0.1598 (8)	0.6185 (16)	0.1861 (7)	0.129 (6)	0.53 (2)
F4'	0.0652 (9)	0.7528 (4)	0.2872 (11)	0.081 (4)	0.53 (2)
C45	0.0124 (7)	0.4413 (5)	0.1458 (5)	0.0618 (17)
H45A	0.0472	0.5006	0.1542	0.074*
H45B	−0.0773	0.4750	0.1414	0.074*
Cl1	0.01502 (15)	0.35083 (15)	0.24415 (12)	0.0660 (4)
Cl2	0.10115 (16)	0.37698 (15)	0.04030 (12)	0.0640 (4)

Atomic displacement parameters (Å²) top

	U¹¹	U²²	U³³	U¹²	U¹³	U²³
Rh1	0.01555 (16)	0.02420 (18)	0.01589 (17)	−0.00779 (12)	−0.00490 (11)	−0.00207 (11)
P1	0.0158 (5)	0.0208 (5)	0.0173 (5)	−0.0072 (4)	−0.0060 (4)	−0.0009 (4)
P2	0.0157 (5)	0.0207 (5)	0.0183 (5)	−0.0060 (4)	−0.0051 (4)	−0.0036 (4)
O1	0.0208 (13)	0.0223 (14)	0.0190 (13)	−0.0084 (11)	−0.0070 (11)	−0.0029 (11)
C1	0.0142 (17)	0.027 (2)	0.0187 (19)	−0.0089 (15)	−0.0058 (14)	−0.0032 (15)
C2	0.023 (2)	0.031 (2)	0.027 (2)	−0.0112 (17)	−0.0079 (17)	−0.0039 (17)
C3	0.033 (2)	0.040 (3)	0.022 (2)	−0.022 (2)	−0.0074 (18)	0.0056 (18)
C4	0.026 (2)	0.041 (3)	0.021 (2)	−0.0157 (19)	0.0008 (17)	−0.0069 (18)
C5	0.0175 (19)	0.030 (2)	0.025 (2)	−0.0077 (16)	−0.0032 (16)	−0.0082 (17)
C6	0.0171 (18)	0.027 (2)	0.0209 (19)	−0.0105 (16)	−0.0091 (15)	−0.0005 (16)
C7	0.0220 (19)	0.023 (2)	0.0173 (19)	−0.0107 (16)	−0.0043 (15)	−0.0001 (15)
C8	0.0200 (19)	0.028 (2)	0.022 (2)	−0.0085 (16)	−0.0050 (16)	−0.0009 (16)
C9	0.028 (2)	0.023 (2)	0.033 (2)	−0.0058 (17)	−0.0061 (18)	−0.0027 (17)
C10	0.031 (2)	0.028 (2)	0.028 (2)	−0.0136 (18)	−0.0036 (18)	−0.0080 (18)
C11	0.024 (2)	0.029 (2)	0.020 (2)	−0.0108 (17)	−0.0058 (16)	−0.0044 (16)
C12	0.0184 (18)	0.0219 (19)	0.0182 (19)	−0.0070 (15)	−0.0047 (15)	0.0010 (15)
C13	0.0178 (18)	0.026 (2)	0.021 (2)	−0.0105 (16)	−0.0069 (15)	0.0015 (16)
C14	0.027 (2)	0.031 (2)	0.027 (2)	−0.0064 (18)	−0.0105 (17)	−0.0076 (18)
C15	0.025 (2)	0.037 (3)	0.038 (3)	−0.0035 (19)	−0.0143 (19)	−0.007 (2)
C16	0.028 (2)	0.053 (3)	0.031 (2)	−0.015 (2)	−0.0155 (19)	0.000 (2)
C17	0.029 (2)	0.051 (3)	0.026 (2)	−0.015 (2)	−0.0078 (18)	−0.010 (2)
C18	0.023 (2)	0.039 (2)	0.026 (2)	−0.0076 (18)	−0.0061 (17)	−0.0077 (18)
C19	0.0225 (19)	0.0214 (19)	0.0182 (19)	−0.0061 (16)	−0.0037 (15)	−0.0051 (15)
C20	0.023 (2)	0.029 (2)	0.029 (2)	−0.0084 (17)	−0.0061 (17)	−0.0048 (17)
C21	0.041 (3)	0.030 (2)	0.030 (2)	−0.018 (2)	−0.0080 (19)	−0.0065 (18)
C22	0.046 (3)	0.023 (2)	0.025 (2)	−0.0070 (19)	−0.0069 (19)	−0.0050 (17)
C23	0.031 (2)	0.031 (2)	0.023 (2)	−0.0008 (18)	−0.0049 (17)	−0.0036 (17)
C24	0.025 (2)	0.027 (2)	0.020 (2)	−0.0079 (17)	−0.0057 (16)	−0.0013 (16)
C25	0.0205 (19)	0.023 (2)	0.022 (2)	−0.0111 (15)	−0.0120 (16)	0.0016 (15)
C26	0.024 (2)	0.029 (2)	0.023 (2)	−0.0104 (17)	−0.0108 (16)	−0.0024 (16)
C27	0.035 (2)	0.041 (3)	0.020 (2)	−0.022 (2)	−0.0095 (18)	0.0023 (18)
C28	0.042 (3)	0.029 (2)	0.033 (2)	−0.020 (2)	−0.021 (2)	0.0100 (18)
C29	0.035 (2)	0.026 (2)	0.036 (2)	−0.0123 (18)	−0.015 (2)	0.0000 (18)
C30	0.025 (2)	0.028 (2)	0.025 (2)	−0.0123 (17)	−0.0098 (17)	−0.0005 (17)
C31	0.0189 (18)	0.022 (2)	0.0207 (19)	−0.0056 (15)	−0.0046 (15)	−0.0052 (15)
C32	0.024 (2)	0.027 (2)	0.025 (2)	−0.0087 (17)	−0.0055 (17)	−0.0032 (17)
C33	0.030 (2)	0.030 (2)	0.032 (2)	−0.0158 (18)	0.0024 (18)	−0.0072 (18)
C34	0.026 (2)	0.042 (3)	0.046 (3)	−0.018 (2)	−0.005 (2)	−0.015 (2)
C35	0.026 (2)	0.045 (3)	0.039 (3)	−0.013 (2)	−0.015 (2)	−0.006 (2)
C36	0.026 (2)	0.028 (2)	0.031 (2)	−0.0097 (17)	−0.0123 (18)	−0.0001 (18)
C37	0.027 (2)	0.033 (2)	0.0152 (19)	−0.0127 (18)	−0.0007 (16)	−0.0087 (16)
C38	0.028 (2)	0.042 (3)	0.018 (2)	−0.0164 (19)	−0.0074 (17)	−0.0050 (18)
C39	0.031 (2)	0.042 (3)	0.018 (2)	−0.015 (2)	−0.0077 (17)	0.0006 (18)
C40	0.030 (2)	0.042 (3)	0.024 (2)	−0.019 (2)	−0.0033 (18)	0.0030 (19)
C41	0.021 (2)	0.033 (2)	0.023 (2)	−0.0113 (17)	−0.0045 (16)	−0.0020 (17)
C42	0.0172 (19)	0.035 (2)	0.025 (2)	−0.0103 (17)	−0.0058 (16)	−0.0029 (17)
C43	0.025 (2)	0.036 (3)	0.033 (2)	−0.0067 (19)	−0.0048 (18)	−0.0069 (19)
C44	0.028 (2)	0.035 (2)	0.032 (2)	−0.0084 (19)	−0.0020 (18)	−0.0105 (19)
B1	0.036 (3)	0.037 (3)	0.034 (3)	−0.011 (2)	−0.017 (2)	0.000 (2)
F1	0.0435 (18)	0.059 (2)	0.093 (3)	−0.0135 (16)	−0.0293 (18)	−0.0085 (19)
F2	0.101 (8)	0.061 (7)	0.131 (11)	−0.048 (6)	−0.054 (8)	0.042 (6)
F3	0.116 (8)	0.072 (7)	0.039 (5)	−0.055 (6)	−0.022 (5)	−0.005 (4)
F4	0.031 (4)	0.074 (7)	0.107 (8)	−0.026 (4)	0.026 (4)	−0.046 (6)
F2'	0.148 (9)	0.041 (5)	0.138 (9)	−0.044 (5)	−0.123 (8)	0.031 (5)
F3'	0.165 (11)	0.193 (13)	0.055 (6)	−0.131 (9)	0.039 (6)	−0.044 (7)
F4'	0.117 (8)	0.049 (5)	0.118 (9)	−0.036 (5)	−0.091 (6)	0.007 (4)
C45	0.069 (4)	0.056 (4)	0.057 (4)	−0.015 (3)	−0.008 (3)	−0.014 (3)
Cl1	0.0485 (8)	0.0719 (11)	0.0640 (10)	−0.0032 (7)	−0.0115 (7)	0.0083 (8)
Cl2	0.0563 (9)	0.0741 (10)	0.0551 (9)	0.0005 (8)	−0.0193 (7)	−0.0150 (8)

Geometric parameters (Å, º) top

Rh1—C38	2.206 (4)	C24—H24	0.9500
Rh1—C42	2.206 (4)	C25—C30	1.391 (6)
Rh1—C37	2.237 (4)	C25—C26	1.397 (6)
Rh1—C41	2.239 (4)	C26—C27	1.393 (6)
Rh1—P2	2.3715 (10)	C26—H26	0.9500
Rh1—P1	2.3872 (10)	C27—C28	1.387 (7)
P1—C25	1.820 (4)	C27—H27	0.9500
P1—C31	1.839 (4)	C28—C29	1.382 (7)
P1—C12	1.845 (4)	C28—H28	0.9500
P2—C1	1.823 (4)	C29—C30	1.384 (6)
P2—C19	1.832 (4)	C29—H29	0.9500
P2—C13	1.841 (4)	C30—H30	0.9500
O1—C7	1.396 (5)	C31—C36	1.393 (6)
O1—C6	1.396 (5)	C31—C32	1.395 (6)
C1—C6	1.391 (6)	C32—C33	1.380 (6)
C1—C2	1.391 (6)	C32—H32	0.9500
C2—C3	1.386 (6)	C33—C34	1.380 (7)
C2—H2	0.9500	C33—H33	0.9500
C3—C4	1.378 (6)	C34—C35	1.380 (7)
C3—H3	0.9500	C34—H34	0.9500
C4—C5	1.383 (6)	C35—C36	1.388 (6)
C4—H4	0.9500	C35—H35	0.9500
C5—C6	1.386 (6)	C36—H36	0.9500
C5—H5	0.9500	C37—C38	1.381 (6)
C7—C8	1.371 (6)	C37—C44	1.515 (6)
C7—C12	1.394 (5)	C37—H37	1.0000
C8—C9	1.383 (6)	C38—C39	1.486 (6)
C8—H8	0.9500	C38—H38	1.0000
C9—C10	1.385 (6)	C39—C40	1.531 (6)
C9—H9	0.9500	C39—H39A	0.9900
C10—C11	1.372 (6)	C39—H39B	0.9900
C10—H10	0.9500	C40—C41	1.522 (6)
C11—C12	1.399 (5)	C40—H40A	0.9900
C11—H11	0.9500	C40—H40B	0.9900
C13—C14	1.388 (6)	C41—C42	1.387 (6)
C13—C18	1.396 (6)	C41—H41	1.0000
C14—C15	1.402 (6)	C42—C43	1.499 (6)
C14—H14	0.9500	C42—H42	1.0000
C15—C16	1.368 (7)	C43—C44	1.541 (6)
C15—H15	0.9500	C43—H43A	0.9900
C16—C17	1.379 (7)	C43—H43B	0.9900
C16—H16	0.9500	C44—H44A	0.9900
C17—C18	1.386 (6)	C44—H44B	0.9900
C17—H17	0.9500	B1—F2	1.333 (5)
C18—H18	0.9500	B1—F2'	1.346 (5)
C19—C24	1.395 (6)	B1—F3'	1.353 (5)
C19—C20	1.396 (6)	B1—F1	1.367 (4)
C20—C21	1.380 (6)	B1—F3	1.380 (5)
C20—H20	0.9500	B1—F4	1.381 (5)
C21—C22	1.380 (7)	B1—F4'	1.389 (5)
C21—H21	0.9500	C45—Cl1	1.739 (7)
C22—C23	1.381 (7)	C45—Cl2	1.743 (6)
C22—H22	0.9500	C45—H45A	0.9900
C23—C24	1.380 (6)	C45—H45B	0.9900
C23—H23	0.9500

C38—Rh1—C42	94.41 (16)	C30—C25—P1	117.7 (3)
C38—Rh1—C37	36.22 (16)	C26—C25—P1	122.6 (3)
C42—Rh1—C37	79.76 (15)	C27—C26—C25	119.6 (4)
C38—Rh1—C41	78.44 (15)	C27—C26—H26	120.2
C42—Rh1—C41	36.35 (16)	C25—C26—H26	120.2
C37—Rh1—C41	85.81 (15)	C28—C27—C26	119.8 (4)
C38—Rh1—P2	91.28 (11)	C28—C27—H27	120.1
C42—Rh1—P2	147.20 (12)	C26—C27—H27	120.1
C37—Rh1—P2	86.14 (11)	C29—C28—C27	120.9 (4)
C41—Rh1—P2	169.71 (11)	C29—C28—H28	119.6
C38—Rh1—P1	158.62 (12)	C27—C28—H28	119.6
C42—Rh1—P1	89.90 (11)	C28—C29—C30	119.4 (4)
C37—Rh1—P1	163.98 (11)	C28—C29—H29	120.3
C41—Rh1—P1	93.11 (11)	C30—C29—H29	120.3
P2—Rh1—P1	96.39 (3)	C29—C30—C25	120.7 (4)
C25—P1—C31	102.70 (17)	C29—C30—H30	119.7
C25—P1—C12	105.69 (18)	C25—C30—H30	119.7
C31—P1—C12	98.00 (17)	C36—C31—C32	118.3 (4)
C25—P1—Rh1	111.48 (13)	C36—C31—P1	121.8 (3)
C31—P1—Rh1	115.73 (13)	C32—C31—P1	119.9 (3)
C12—P1—Rh1	120.98 (13)	C33—C32—C31	120.8 (4)
C1—P2—C19	100.57 (18)	C33—C32—H32	119.6
C1—P2—C13	103.07 (17)	C31—C32—H32	119.6
C19—P2—C13	102.02 (18)	C32—C33—C34	120.2 (4)
C1—P2—Rh1	119.61 (12)	C32—C33—H33	119.9
C19—P2—Rh1	112.88 (13)	C34—C33—H33	119.9
C13—P2—Rh1	116.18 (13)	C35—C34—C33	119.9 (4)
C7—O1—C6	112.7 (3)	C35—C34—H34	120.0
C6—C1—C2	117.8 (4)	C33—C34—H34	120.0
C6—C1—P2	117.8 (3)	C34—C35—C36	120.0 (4)
C2—C1—P2	124.3 (3)	C34—C35—H35	120.0
C3—C2—C1	120.9 (4)	C36—C35—H35	120.0
C3—C2—H2	119.5	C35—C36—C31	120.7 (4)
C1—C2—H2	119.5	C35—C36—H36	119.6
C4—C3—C2	120.0 (4)	C31—C36—H36	119.6
C4—C3—H3	120.0	C38—C37—C44	125.9 (4)
C2—C3—H3	120.0	C38—C37—Rh1	70.7 (2)
C3—C4—C5	120.4 (4)	C44—C37—Rh1	111.9 (3)
C3—C4—H4	119.8	C38—C37—H37	113.5
C5—C4—H4	119.8	C44—C37—H37	113.5
C4—C5—C6	118.9 (4)	Rh1—C37—H37	113.5
C4—C5—H5	120.5	C37—C38—C39	125.6 (4)
C6—C5—H5	120.5	C37—C38—Rh1	73.1 (2)
C5—C6—C1	121.9 (4)	C39—C38—Rh1	110.8 (3)
C5—C6—O1	122.1 (4)	C37—C38—H38	113.4
C1—C6—O1	116.0 (3)	C39—C38—H38	113.4
C8—C7—C12	122.7 (4)	Rh1—C38—H38	113.4
C8—C7—O1	118.4 (3)	C38—C39—C40	113.8 (4)
C12—C7—O1	118.8 (3)	C38—C39—H39A	108.8
C7—C8—C9	119.3 (4)	C40—C39—H39A	108.8
C7—C8—H8	120.4	C38—C39—H39B	108.8
C9—C8—H8	120.4	C40—C39—H39B	108.8
C8—C9—C10	119.4 (4)	H39A—C39—H39B	107.7
C8—C9—H9	120.3	C41—C40—C39	111.5 (3)
C10—C9—H9	120.3	C41—C40—H40A	109.3
C11—C10—C9	120.4 (4)	C39—C40—H40A	109.3
C11—C10—H10	119.8	C41—C40—H40B	109.3
C9—C10—H10	119.8	C39—C40—H40B	109.3
C10—C11—C12	121.4 (4)	H40A—C40—H40B	108.0
C10—C11—H11	119.3	C42—C41—C40	124.1 (4)
C12—C11—H11	119.3	C42—C41—Rh1	70.5 (2)
C7—C12—C11	116.3 (4)	C40—C41—Rh1	113.4 (3)
C7—C12—P1	121.6 (3)	C42—C41—H41	113.8
C11—C12—P1	122.0 (3)	C40—C41—H41	113.8
C14—C13—C18	118.2 (4)	Rh1—C41—H41	113.8
C14—C13—P2	122.3 (3)	C41—C42—C43	126.8 (4)
C18—C13—P2	119.5 (3)	C41—C42—Rh1	73.1 (2)
C13—C14—C15	120.7 (4)	C43—C42—Rh1	108.3 (3)
C13—C14—H14	119.7	C41—C42—H42	113.6
C15—C14—H14	119.7	C43—C42—H42	113.6
C16—C15—C14	120.0 (4)	Rh1—C42—H42	113.6
C16—C15—H15	120.0	C42—C43—C44	113.6 (4)
C14—C15—H15	120.0	C42—C43—H43A	108.8
C15—C16—C17	120.0 (4)	C44—C43—H43A	108.8
C15—C16—H16	120.0	C42—C43—H43B	108.8
C17—C16—H16	120.0	C44—C43—H43B	108.8
C16—C17—C18	120.4 (4)	H43A—C43—H43B	107.7
C16—C17—H17	119.8	C37—C44—C43	112.8 (4)
C18—C17—H17	119.8	C37—C44—H44A	109.0
C17—C18—C13	120.7 (4)	C43—C44—H44A	109.0
C17—C18—H18	119.6	C37—C44—H44B	109.0
C13—C18—H18	119.6	C43—C44—H44B	109.0
C24—C19—C20	118.9 (4)	H44A—C44—H44B	107.8
C24—C19—P2	119.9 (3)	F2'—B1—F3'	111.1 (4)
C20—C19—P2	121.0 (3)	F2—B1—F1	113.1 (4)
C21—C20—C19	120.5 (4)	F2'—B1—F1	110.8 (4)
C21—C20—H20	119.8	F3'—B1—F1	109.6 (4)
C19—C20—H20	119.8	F2—B1—F3	110.5 (4)
C20—C21—C22	120.1 (4)	F1—B1—F3	107.4 (4)
C20—C21—H21	119.9	F2—B1—F4	110.3 (4)
C22—C21—H21	119.9	F1—B1—F4	109.1 (4)
C21—C22—C23	119.9 (4)	F3—B1—F4	106.1 (4)
C21—C22—H22	120.1	F2'—B1—F4'	108.5 (4)
C23—C22—H22	120.1	F3'—B1—F4'	108.1 (4)
C24—C23—C22	120.5 (4)	F1—B1—F4'	108.6 (4)
C24—C23—H23	119.8	Cl1—C45—Cl2	112.3 (4)
C22—C23—H23	119.8	Cl1—C45—H45A	109.1
C23—C24—C19	120.2 (4)	Cl2—C45—H45A	109.1
C23—C24—H24	119.9	Cl1—C45—H45B	109.1
C19—C24—H24	119.9	Cl2—C45—H45B	109.1
C30—C25—C26	119.6 (4)	H45A—C45—H45B	107.9

{Bis[(2-diphenylphosphanyl)phenyl] ether-κ²P,P'}chlorido(η⁴-norbornadiene)rhodium(I) (compIII) top

Crystal data top

[RhCl(C₇H₈)(C₃₆H₂₈OP₂)]	Z = 2
M_r = 769.02	F(000) = 788
Triclinic, P1	D_x = 1.475 Mg m⁻³
a = 10.3662 (5) Å	Mo Kα radiation, λ = 0.71073 Å
b = 12.0008 (5) Å	Cell parameters from 9691 reflections
c = 15.4693 (7) Å	θ = 2.6–31.2°
α = 83.690 (1)°	µ = 0.70 mm⁻¹
β = 89.763 (1)°	T = 150 K
γ = 64.953 (1)°	Part of prism, orange
V = 1730.97 (14) Å³	0.50 × 0.48 × 0.25 mm

Data collection top

Bruker APEXII CCD diffractometer	7974 independent reflections
Radiation source: sealed tube	7275 reflections with I > 2σ(I)
Graphite monochromator	R_int = 0.031
Detector resolution: 8.33 pixels mm^-1	θ_max = 27.5°, θ_min = 1.9°
φ and ω scans	h = −13→13
Absorption correction: multi-scan (SADABS; Bruker, 2014)	k = −15→15
T_min = 0.664, T_max = 0.746	l = −20→20
64995 measured reflections

Refinement top

Refinement on F²	Primary atom site location: structure-invariant direct methods
Least-squares matrix: full	Secondary atom site location: difference Fourier map
R[F² > 2σ(F²)] = 0.026	Hydrogen site location: inferred from neighbouring sites
wR(F²) = 0.072	H-atom parameters constrained
S = 1.03	w = 1/[σ²(F_o²) + (0.0413P)² + 1.554P] where P = (F_o² + 2F_c²)/3
7974 reflections	(Δ/σ)_max = 0.003
433 parameters	Δρ_max = 1.16 e Å⁻³
0 restraints	Δρ_min = −0.70 e Å⁻³

Special details top

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å²) top

	x	y	z	U_iso*/U_eq
Rh1	1.07989 (2)	0.21759 (2)	0.30726 (2)	0.01270 (5)
Cl1	1.20283 (5)	0.31386 (4)	0.20391 (3)	0.02132 (9)
P1	0.85872 (5)	0.39646 (4)	0.31868 (3)	0.01297 (9)
P2	1.02150 (5)	0.14945 (4)	0.18453 (3)	0.01324 (9)
O1	0.85019 (13)	0.42711 (12)	0.13561 (8)	0.0162 (2)
C1	0.70458 (18)	0.42145 (15)	0.24915 (11)	0.0147 (3)
C2	0.57564 (19)	0.42547 (16)	0.27923 (12)	0.0184 (3)
H2	0.5593	0.4259	0.3397	0.022*
C3	0.4709 (2)	0.42886 (17)	0.22183 (13)	0.0218 (4)
H3	0.3830	0.4326	0.2428	0.026*
C4	0.4952 (2)	0.42670 (18)	0.13420 (13)	0.0235 (4)
H4	0.4248	0.4262	0.0953	0.028*
C5	0.6211 (2)	0.42525 (17)	0.10194 (12)	0.0204 (4)
H5	0.6370	0.4248	0.0414	0.025*
C6	0.72331 (18)	0.42441 (15)	0.16025 (12)	0.0153 (3)
C7	0.91518 (19)	0.36680 (17)	0.06443 (11)	0.0162 (3)
C8	0.8974 (2)	0.43709 (18)	−0.01502 (12)	0.0210 (4)
H8	0.8366	0.5233	−0.0215	0.025*
C9	0.9690 (2)	0.3808 (2)	−0.08567 (13)	0.0249 (4)
H9	0.9585	0.4284	−0.1407	0.030*
C10	1.0556 (2)	0.2553 (2)	−0.07520 (13)	0.0254 (4)
H10	1.1046	0.2163	−0.1233	0.030*
C11	1.0716 (2)	0.18543 (18)	0.00530 (12)	0.0214 (4)
H11	1.1309	0.0990	0.0112	0.026*
C12	1.00251 (19)	0.23973 (17)	0.07759 (11)	0.0159 (3)
C13	0.85892 (19)	0.54987 (16)	0.30641 (11)	0.0154 (3)
C14	0.9844 (2)	0.55985 (17)	0.32501 (13)	0.0204 (4)
H14	1.0706	0.4872	0.3383	0.024*
C15	0.9840 (2)	0.67632 (19)	0.32411 (14)	0.0259 (4)
H15	1.0700	0.6827	0.3370	0.031*
C16	0.8595 (2)	0.78228 (18)	0.30454 (13)	0.0237 (4)
H16	0.8596	0.8614	0.3046	0.028*
C17	0.7346 (2)	0.77329 (17)	0.28491 (13)	0.0248 (4)
H17	0.6491	0.8462	0.2708	0.030*
C18	0.7341 (2)	0.65761 (17)	0.28574 (13)	0.0217 (4)
H18	0.6480	0.6519	0.2721	0.026*
C19	0.78369 (18)	0.39507 (16)	0.42680 (11)	0.0159 (3)
C20	0.7357 (2)	0.49589 (17)	0.47469 (12)	0.0206 (4)
H20	0.7430	0.5698	0.4521	0.025*
C21	0.6775 (2)	0.48946 (19)	0.55510 (13)	0.0247 (4)
H21	0.6460	0.5588	0.5871	0.030*
C22	0.6649 (2)	0.38321 (19)	0.58903 (13)	0.0232 (4)
H22	0.6239	0.3796	0.6437	0.028*
C23	0.7126 (2)	0.28231 (18)	0.54261 (13)	0.0237 (4)
H23	0.7044	0.2089	0.5654	0.028*
C24	0.7724 (2)	0.28787 (18)	0.46296 (13)	0.0223 (4)
H24	0.8065	0.2172	0.4323	0.027*
C25	1.16252 (19)	−0.00107 (16)	0.16620 (11)	0.0175 (3)
C26	1.2977 (2)	−0.00762 (18)	0.14854 (13)	0.0226 (4)
H26	1.3131	0.0654	0.1442	0.027*
C27	1.4099 (2)	−0.1205 (2)	0.13728 (14)	0.0283 (4)
H27	1.5012	−0.1242	0.1244	0.034*
C28	1.3884 (2)	−0.2278 (2)	0.14481 (15)	0.0326 (5)
H28	1.4651	−0.3050	0.1374	0.039*
C29	1.2557 (2)	−0.22181 (19)	0.16299 (16)	0.0336 (5)
H29	1.2412	−0.2953	0.1683	0.040*
C30	1.1426 (2)	−0.10908 (18)	0.17367 (14)	0.0249 (4)
H30	1.0514	−0.1060	0.1861	0.030*
C31	0.86064 (18)	0.12194 (15)	0.18250 (12)	0.0159 (3)
C32	0.8073 (2)	0.10231 (18)	0.10555 (13)	0.0225 (4)
H32	0.8578	0.0981	0.0537	0.027*
C33	0.6809 (2)	0.0890 (2)	0.10472 (15)	0.0283 (4)
H33	0.6456	0.0750	0.0524	0.034*
C34	0.6056 (2)	0.09599 (19)	0.17964 (15)	0.0272 (4)
H34	0.5178	0.0887	0.1784	0.033*
C35	0.6587 (2)	0.11357 (18)	0.25642 (14)	0.0243 (4)
H35	0.6080	0.1175	0.3081	0.029*
C36	0.78629 (19)	0.12541 (16)	0.25774 (12)	0.0184 (3)
H36	0.8231	0.1360	0.3108	0.022*
C37	1.1239 (2)	0.23985 (18)	0.44560 (12)	0.0215 (4)
H37	1.0744	0.3190	0.4718	0.026*
C38	1.2481 (2)	0.20993 (19)	0.40300 (13)	0.0229 (4)
H38	1.2973	0.2660	0.3947	0.028*
C39	1.3283 (2)	0.06891 (19)	0.41552 (13)	0.0247 (4)
H39	1.4327	0.0326	0.4053	0.030*
C40	1.2329 (2)	0.03795 (17)	0.35620 (12)	0.0221 (4)
H40	1.2720	−0.0315	0.3193	0.027*
C41	1.1022 (2)	0.06786 (17)	0.39951 (12)	0.0214 (4)
H41	1.0436	0.0202	0.3959	0.026*
C42	1.1229 (2)	0.11672 (19)	0.48403 (12)	0.0232 (4)
H42	1.0556	0.1199	0.5312	0.028*
C43	1.2834 (2)	0.0384 (2)	0.50660 (13)	0.0275 (4)
H43A	1.3205	0.0691	0.5530	0.033*
H43B	1.3081	−0.0509	0.5214	0.033*

Atomic displacement parameters (Å²) top

	U¹¹	U²²	U³³	U¹²	U¹³	U²³
Rh1	0.01421 (7)	0.01120 (7)	0.01362 (7)	−0.00617 (5)	−0.00184 (5)	−0.00199 (5)
Cl1	0.0223 (2)	0.0227 (2)	0.0237 (2)	−0.01450 (18)	0.00180 (17)	−0.00137 (17)
P1	0.0148 (2)	0.01177 (19)	0.0132 (2)	−0.00625 (16)	0.00007 (15)	−0.00252 (15)
P2	0.0151 (2)	0.01214 (19)	0.0137 (2)	−0.00662 (16)	−0.00044 (15)	−0.00288 (15)
O1	0.0166 (6)	0.0187 (6)	0.0158 (6)	−0.0094 (5)	0.0012 (5)	−0.0040 (5)
C1	0.0147 (8)	0.0105 (7)	0.0185 (8)	−0.0047 (6)	−0.0017 (6)	−0.0030 (6)
C2	0.0170 (8)	0.0158 (8)	0.0221 (9)	−0.0063 (7)	0.0018 (7)	−0.0037 (7)
C3	0.0149 (8)	0.0203 (9)	0.0315 (10)	−0.0086 (7)	0.0004 (7)	−0.0038 (8)
C4	0.0198 (9)	0.0221 (9)	0.0289 (10)	−0.0091 (8)	−0.0078 (7)	−0.0031 (8)
C5	0.0211 (9)	0.0212 (9)	0.0181 (9)	−0.0079 (7)	−0.0036 (7)	−0.0030 (7)
C6	0.0141 (8)	0.0110 (7)	0.0195 (8)	−0.0041 (6)	−0.0004 (6)	−0.0016 (6)
C7	0.0173 (8)	0.0198 (8)	0.0151 (8)	−0.0109 (7)	0.0006 (6)	−0.0043 (7)
C8	0.0239 (9)	0.0215 (9)	0.0202 (9)	−0.0126 (8)	−0.0029 (7)	0.0001 (7)
C9	0.0333 (11)	0.0312 (10)	0.0156 (9)	−0.0199 (9)	−0.0003 (7)	0.0013 (7)
C10	0.0315 (10)	0.0330 (11)	0.0164 (9)	−0.0174 (9)	0.0054 (8)	−0.0070 (8)
C11	0.0246 (9)	0.0224 (9)	0.0190 (9)	−0.0108 (8)	0.0025 (7)	−0.0066 (7)
C12	0.0188 (8)	0.0192 (8)	0.0128 (8)	−0.0110 (7)	−0.0011 (6)	−0.0016 (6)
C13	0.0217 (9)	0.0150 (8)	0.0119 (8)	−0.0097 (7)	0.0008 (6)	−0.0029 (6)
C14	0.0205 (9)	0.0181 (9)	0.0239 (9)	−0.0092 (7)	−0.0007 (7)	−0.0032 (7)
C15	0.0285 (10)	0.0238 (10)	0.0318 (11)	−0.0167 (8)	−0.0009 (8)	−0.0061 (8)
C16	0.0377 (11)	0.0174 (9)	0.0213 (9)	−0.0159 (8)	0.0018 (8)	−0.0051 (7)
C17	0.0310 (10)	0.0139 (8)	0.0261 (10)	−0.0066 (8)	−0.0034 (8)	−0.0010 (7)
C18	0.0224 (9)	0.0168 (9)	0.0255 (10)	−0.0082 (7)	−0.0040 (7)	−0.0020 (7)
C19	0.0156 (8)	0.0180 (8)	0.0140 (8)	−0.0069 (7)	0.0003 (6)	−0.0028 (6)
C20	0.0246 (9)	0.0185 (9)	0.0202 (9)	−0.0100 (7)	0.0028 (7)	−0.0049 (7)
C21	0.0315 (10)	0.0233 (9)	0.0215 (9)	−0.0123 (8)	0.0060 (8)	−0.0093 (7)
C22	0.0243 (9)	0.0262 (10)	0.0173 (9)	−0.0091 (8)	0.0048 (7)	−0.0027 (7)
C23	0.0301 (10)	0.0197 (9)	0.0217 (9)	−0.0114 (8)	0.0037 (8)	−0.0006 (7)
C24	0.0295 (10)	0.0175 (9)	0.0209 (9)	−0.0105 (8)	0.0047 (7)	−0.0052 (7)
C25	0.0207 (9)	0.0152 (8)	0.0154 (8)	−0.0057 (7)	−0.0024 (7)	−0.0044 (6)
C26	0.0197 (9)	0.0233 (9)	0.0252 (9)	−0.0082 (8)	−0.0005 (7)	−0.0074 (8)
C27	0.0191 (9)	0.0319 (11)	0.0297 (11)	−0.0052 (8)	−0.0010 (8)	−0.0109 (9)
C28	0.0280 (11)	0.0224 (10)	0.0371 (12)	0.0013 (8)	−0.0063 (9)	−0.0114 (9)
C29	0.0340 (12)	0.0155 (9)	0.0479 (14)	−0.0067 (9)	−0.0077 (10)	−0.0060 (9)
C30	0.0235 (9)	0.0170 (9)	0.0332 (11)	−0.0078 (8)	−0.0029 (8)	−0.0027 (8)
C31	0.0168 (8)	0.0117 (7)	0.0199 (8)	−0.0066 (6)	−0.0018 (6)	−0.0026 (6)
C32	0.0246 (9)	0.0246 (9)	0.0224 (9)	−0.0130 (8)	0.0001 (7)	−0.0082 (7)
C33	0.0280 (10)	0.0287 (10)	0.0329 (11)	−0.0156 (9)	−0.0080 (8)	−0.0079 (9)
C34	0.0194 (9)	0.0222 (9)	0.0439 (12)	−0.0125 (8)	−0.0029 (8)	−0.0042 (9)
C35	0.0223 (9)	0.0217 (9)	0.0312 (10)	−0.0116 (8)	0.0047 (8)	−0.0034 (8)
C36	0.0196 (9)	0.0160 (8)	0.0212 (9)	−0.0089 (7)	0.0002 (7)	−0.0025 (7)
C37	0.0255 (9)	0.0206 (9)	0.0174 (9)	−0.0079 (8)	−0.0083 (7)	−0.0060 (7)
C38	0.0240 (9)	0.0256 (10)	0.0225 (9)	−0.0138 (8)	−0.0095 (7)	−0.0022 (7)
C39	0.0200 (9)	0.0255 (10)	0.0236 (10)	−0.0046 (8)	−0.0066 (7)	−0.0031 (8)
C40	0.0267 (10)	0.0149 (8)	0.0194 (9)	−0.0038 (7)	−0.0077 (7)	−0.0013 (7)
C41	0.0299 (10)	0.0185 (9)	0.0174 (9)	−0.0130 (8)	−0.0073 (7)	0.0028 (7)
C42	0.0283 (10)	0.0274 (10)	0.0150 (8)	−0.0136 (8)	−0.0038 (7)	−0.0001 (7)
C43	0.0318 (11)	0.0245 (10)	0.0217 (10)	−0.0084 (8)	−0.0106 (8)	0.0009 (8)

Geometric parameters (Å, º) top

Rh1—C41	2.0990 (18)	C20—C21	1.389 (3)
Rh1—C40	2.1196 (18)	C20—H20	0.9500
Rh1—C37	2.2575 (18)	C21—C22	1.383 (3)
Rh1—C38	2.2576 (18)	C21—H21	0.9500
Rh1—P2	2.3258 (4)	C22—C23	1.381 (3)
Rh1—P1	2.4101 (4)	C22—H22	0.9500
Rh1—Cl1	2.5176 (5)	C23—C24	1.385 (3)
P1—C1	1.8270 (18)	C23—H23	0.9500
P1—C13	1.8309 (18)	C24—H24	0.9500
P1—C19	1.8430 (18)	C25—C30	1.389 (3)
P2—C25	1.8313 (18)	C25—C26	1.398 (3)
P2—C31	1.8329 (18)	C26—C27	1.390 (3)
P2—C12	1.8378 (18)	C26—H26	0.9500
O1—C6	1.381 (2)	C27—C28	1.389 (3)
O1—C7	1.395 (2)	C27—H27	0.9500
C1—C6	1.387 (2)	C28—C29	1.377 (3)
C1—C2	1.397 (2)	C28—H28	0.9500
C2—C3	1.390 (3)	C29—C30	1.392 (3)
C2—H2	0.9500	C29—H29	0.9500
C3—C4	1.379 (3)	C30—H30	0.9500
C3—H3	0.9500	C31—C36	1.388 (3)
C4—C5	1.389 (3)	C31—C32	1.399 (3)
C4—H4	0.9500	C32—C33	1.385 (3)
C5—C6	1.390 (2)	C32—H32	0.9500
C5—H5	0.9500	C33—C34	1.385 (3)
C7—C8	1.378 (3)	C33—H33	0.9500
C7—C12	1.397 (3)	C34—C35	1.385 (3)
C8—C9	1.390 (3)	C34—H34	0.9500
C8—H8	0.9500	C35—C36	1.389 (3)
C9—C10	1.380 (3)	C35—H35	0.9500
C9—H9	0.9500	C36—H36	0.9500
C10—C11	1.391 (3)	C37—C38	1.369 (3)
C10—H10	0.9500	C37—C42	1.535 (3)
C11—C12	1.395 (3)	C37—H37	1.0000
C11—H11	0.9500	C38—C39	1.527 (3)
C13—C14	1.390 (3)	C38—H38	1.0000
C13—C18	1.394 (3)	C39—C40	1.534 (3)
C14—C15	1.395 (3)	C39—C43	1.537 (3)
C14—H14	0.9500	C39—H39	1.0000
C15—C16	1.380 (3)	C40—C41	1.431 (3)
C15—H15	0.9500	C40—H40	1.0000
C16—C17	1.381 (3)	C41—C42	1.542 (3)
C16—H16	0.9500	C41—H41	1.0000
C17—C18	1.389 (3)	C42—C43	1.543 (3)
C17—H17	0.9500	C42—H42	1.0000
C18—H18	0.9500	C43—H43A	0.9900
C19—C20	1.394 (3)	C43—H43B	0.9900
C19—C24	1.396 (3)

C41—Rh1—C40	39.65 (8)	C21—C20—H20	119.6
C41—Rh1—C37	65.27 (7)	C19—C20—H20	119.6
C40—Rh1—C37	77.18 (7)	C22—C21—C20	120.67 (18)
C41—Rh1—C38	77.18 (7)	C22—C21—H21	119.7
C40—Rh1—C38	64.12 (7)	C20—C21—H21	119.7
C37—Rh1—C38	35.29 (7)	C23—C22—C21	119.30 (18)
C41—Rh1—P2	98.93 (5)	C23—C22—H22	120.4
C40—Rh1—P2	93.07 (5)	C21—C22—H22	120.4
C37—Rh1—P2	163.76 (5)	C22—C23—C24	120.17 (18)
C38—Rh1—P2	149.05 (5)	C22—C23—H23	119.9
C41—Rh1—P1	111.97 (6)	C24—C23—H23	119.9
C40—Rh1—P1	150.95 (6)	C23—C24—C19	121.42 (18)
C37—Rh1—P1	84.19 (5)	C23—C24—H24	119.3
C38—Rh1—P1	110.71 (5)	C19—C24—H24	119.3
P2—Rh1—P1	99.300 (15)	C30—C25—C26	119.04 (17)
C41—Rh1—Cl1	146.68 (6)	C30—C25—P2	122.88 (15)
C40—Rh1—Cl1	107.43 (6)	C26—C25—P2	117.99 (14)
C37—Rh1—Cl1	109.86 (5)	C27—C26—C25	120.31 (19)
C38—Rh1—Cl1	82.40 (5)	C27—C26—H26	119.8
P2—Rh1—Cl1	85.314 (16)	C25—C26—H26	119.8
P1—Rh1—Cl1	99.737 (16)	C28—C27—C26	120.0 (2)
C1—P1—C13	102.34 (8)	C28—C27—H27	120.0
C1—P1—C19	100.25 (8)	C26—C27—H27	120.0
C13—P1—C19	100.53 (8)	C29—C28—C27	119.79 (19)
C1—P1—Rh1	119.00 (6)	C29—C28—H28	120.1
C13—P1—Rh1	118.74 (6)	C27—C28—H28	120.1
C19—P1—Rh1	112.93 (6)	C28—C29—C30	120.5 (2)
C25—P2—C31	102.79 (8)	C28—C29—H29	119.7
C25—P2—C12	101.48 (8)	C30—C29—H29	119.7
C31—P2—C12	101.08 (8)	C25—C30—C29	120.3 (2)
C25—P2—Rh1	110.32 (6)	C25—C30—H30	119.9
C31—P2—Rh1	119.29 (6)	C29—C30—H30	119.9
C12—P2—Rh1	119.31 (6)	C36—C31—C32	118.84 (17)
C6—O1—C7	118.13 (13)	C36—C31—P2	119.77 (13)
C6—C1—C2	118.07 (16)	C32—C31—P2	121.35 (14)
C6—C1—P1	116.71 (13)	C33—C32—C31	120.15 (19)
C2—C1—P1	124.90 (14)	C33—C32—H32	119.9
C3—C2—C1	120.84 (18)	C31—C32—H32	119.9
C3—C2—H2	119.6	C34—C33—C32	120.52 (19)
C1—C2—H2	119.6	C34—C33—H33	119.7
C4—C3—C2	119.60 (17)	C32—C33—H33	119.7
C4—C3—H3	120.2	C35—C34—C33	119.69 (18)
C2—C3—H3	120.2	C35—C34—H34	120.2
C3—C4—C5	120.98 (18)	C33—C34—H34	120.2
C3—C4—H4	119.5	C34—C35—C36	119.94 (19)
C5—C4—H4	119.5	C34—C35—H35	120.0
C4—C5—C6	118.47 (17)	C36—C35—H35	120.0
C4—C5—H5	120.8	C31—C36—C35	120.83 (18)
C6—C5—H5	120.8	C31—C36—H36	119.6
O1—C6—C1	114.34 (15)	C35—C36—H36	119.6
O1—C6—C5	123.69 (16)	C38—C37—C42	106.34 (17)
C1—C6—C5	121.96 (17)	C38—C37—Rh1	72.36 (11)
C8—C7—O1	118.21 (16)	C42—C37—Rh1	94.26 (11)
C8—C7—C12	122.75 (17)	C38—C37—H37	123.4
O1—C7—C12	118.91 (15)	C42—C37—H37	123.4
C7—C8—C9	119.44 (18)	Rh1—C37—H37	123.4
C7—C8—H8	120.3	C37—C38—C39	107.15 (17)
C9—C8—H8	120.3	C37—C38—Rh1	72.35 (11)
C10—C9—C8	119.41 (18)	C39—C38—Rh1	95.68 (11)
C10—C9—H9	120.3	C37—C38—H38	122.9
C8—C9—H9	120.3	C39—C38—H38	122.9
C9—C10—C11	120.46 (18)	Rh1—C38—H38	122.9
C9—C10—H10	119.8	C38—C39—C40	98.95 (14)
C11—C10—H10	119.8	C38—C39—C43	100.92 (16)
C10—C11—C12	121.37 (18)	C40—C39—C43	102.07 (17)
C10—C11—H11	119.3	C38—C39—H39	117.3
C12—C11—H11	119.3	C40—C39—H39	117.3
C11—C12—C7	116.57 (16)	C43—C39—H39	117.3
C11—C12—P2	122.22 (14)	C41—C40—C39	105.71 (16)
C7—C12—P2	121.20 (13)	C41—C40—Rh1	69.40 (10)
C14—C13—C18	119.03 (16)	C39—C40—Rh1	101.22 (12)
C14—C13—P1	119.09 (14)	C41—C40—H40	122.6
C18—C13—P1	121.67 (14)	C39—C40—H40	122.6
C13—C14—C15	120.08 (18)	Rh1—C40—H40	122.6
C13—C14—H14	120.0	C40—C41—C42	105.23 (16)
C15—C14—H14	120.0	C40—C41—Rh1	70.95 (11)
C16—C15—C14	120.35 (18)	C42—C41—Rh1	100.54 (12)
C16—C15—H15	119.8	C40—C41—H41	122.6
C14—C15—H15	119.8	C42—C41—H41	122.6
C15—C16—C17	119.98 (18)	Rh1—C41—H41	122.6
C15—C16—H16	120.0	C37—C42—C41	99.77 (14)
C17—C16—H16	120.0	C37—C42—C43	100.46 (16)
C16—C17—C18	120.02 (18)	C41—C42—C43	101.80 (16)
C16—C17—H17	120.0	C37—C42—H42	117.3
C18—C17—H17	120.0	C41—C42—H42	117.3
C17—C18—C13	120.53 (18)	C43—C42—H42	117.3
C17—C18—H18	119.7	C39—C43—C42	93.92 (15)
C13—C18—H18	119.7	C39—C43—H43A	112.9
C20—C19—C24	117.70 (17)	C42—C43—H43A	112.9
C20—C19—P1	123.70 (14)	C39—C43—H43B	112.9
C24—C19—P1	118.60 (14)	C42—C43—H43B	112.9
C21—C20—C19	120.73 (18)	H43A—C43—H43B	110.4

C13—P1—C1—C6	78.46 (14)	C19—C20—C21—C22	−0.5 (3)
C19—P1—C1—C6	−178.26 (13)	C20—C21—C22—C23	0.8 (3)
Rh1—P1—C1—C6	−54.69 (15)	C21—C22—C23—C24	0.0 (3)
C13—P1—C1—C2	−108.12 (16)	C22—C23—C24—C19	−1.2 (3)
C19—P1—C1—C2	−4.84 (17)	C20—C19—C24—C23	1.6 (3)
Rh1—P1—C1—C2	118.72 (14)	P1—C19—C24—C23	−177.80 (16)
C6—C1—C2—C3	1.8 (3)	C31—P2—C25—C30	−14.58 (18)
P1—C1—C2—C3	−171.58 (14)	C12—P2—C25—C30	−118.89 (17)
C1—C2—C3—C4	0.8 (3)	Rh1—P2—C25—C30	113.67 (16)
C2—C3—C4—C5	−2.1 (3)	C31—P2—C25—C26	168.93 (15)
C3—C4—C5—C6	0.8 (3)	C12—P2—C25—C26	64.63 (16)
C7—O1—C6—C1	146.38 (15)	Rh1—P2—C25—C26	−62.82 (15)
C7—O1—C6—C5	−34.0 (2)	C30—C25—C26—C27	1.0 (3)
C2—C1—C6—O1	176.54 (15)	P2—C25—C26—C27	177.64 (15)
P1—C1—C6—O1	−9.57 (19)	C25—C26—C27—C28	−0.9 (3)
C2—C1—C6—C5	−3.1 (3)	C26—C27—C28—C29	0.3 (3)
P1—C1—C6—C5	170.78 (14)	C27—C28—C29—C30	0.2 (4)
C4—C5—C6—O1	−177.76 (16)	C26—C25—C30—C29	−0.5 (3)
C4—C5—C6—C1	1.9 (3)	P2—C25—C30—C29	−176.95 (17)
C6—O1—C7—C8	99.74 (19)	C28—C29—C30—C25	−0.1 (3)
C6—O1—C7—C12	−84.3 (2)	C25—P2—C31—C36	113.61 (15)
O1—C7—C8—C9	175.47 (16)	C12—P2—C31—C36	−141.77 (14)
C12—C7—C8—C9	−0.3 (3)	Rh1—P2—C31—C36	−8.78 (17)
C7—C8—C9—C10	0.7 (3)	C25—P2—C31—C32	−69.01 (16)
C8—C9—C10—C11	−0.2 (3)	C12—P2—C31—C32	35.61 (17)
C9—C10—C11—C12	−0.6 (3)	Rh1—P2—C31—C32	168.59 (13)
C10—C11—C12—C7	1.0 (3)	C36—C31—C32—C33	1.2 (3)
C10—C11—C12—P2	179.81 (15)	P2—C31—C32—C33	−176.19 (15)
C8—C7—C12—C11	−0.5 (3)	C31—C32—C33—C34	0.5 (3)
O1—C7—C12—C11	−176.28 (15)	C32—C33—C34—C35	−1.5 (3)
C8—C7—C12—P2	−179.34 (14)	C33—C34—C35—C36	0.7 (3)
O1—C7—C12—P2	4.9 (2)	C32—C31—C36—C35	−2.0 (3)
C25—P2—C12—C11	8.30 (17)	P2—C31—C36—C35	175.42 (14)
C31—P2—C12—C11	−97.37 (16)	C34—C35—C36—C31	1.1 (3)
Rh1—P2—C12—C11	129.66 (14)	C42—C37—C38—C39	−1.29 (19)
C25—P2—C12—C7	−172.93 (15)	Rh1—C37—C38—C39	−90.60 (13)
C31—P2—C12—C7	81.41 (15)	C42—C37—C38—Rh1	89.31 (12)
Rh1—P2—C12—C7	−51.57 (16)	C37—C38—C39—C40	71.69 (18)
C1—P1—C13—C14	−158.47 (15)	Rh1—C38—C39—C40	−1.56 (15)
C19—P1—C13—C14	98.47 (15)	C37—C38—C39—C43	−32.55 (19)
Rh1—P1—C13—C14	−25.16 (17)	Rh1—C38—C39—C43	−105.80 (13)
C1—P1—C13—C18	26.79 (17)	C38—C39—C40—C41	−69.84 (18)
C19—P1—C13—C18	−76.27 (16)	C43—C39—C40—C41	33.44 (19)
Rh1—P1—C13—C18	160.10 (13)	C38—C39—C40—Rh1	1.69 (16)
C18—C13—C14—C15	0.9 (3)	C43—C39—C40—Rh1	104.97 (14)
P1—C13—C14—C15	−173.94 (15)	C39—C40—C41—C42	0.20 (19)
C13—C14—C15—C16	−0.2 (3)	Rh1—C40—C41—C42	−96.12 (13)
C14—C15—C16—C17	−0.6 (3)	C39—C40—C41—Rh1	96.33 (13)
C15—C16—C17—C18	0.7 (3)	C38—C37—C42—C41	−69.55 (18)
C16—C17—C18—C13	0.1 (3)	Rh1—C37—C42—C41	3.30 (14)
C14—C13—C18—C17	−0.9 (3)	C38—C37—C42—C43	34.50 (19)
P1—C13—C18—C17	173.85 (15)	Rh1—C37—C42—C43	107.35 (13)
C1—P1—C19—C20	−100.80 (16)	C40—C41—C42—C37	69.34 (18)
C13—P1—C19—C20	3.94 (17)	Rh1—C41—C42—C37	−3.60 (15)
Rh1—P1—C19—C20	131.50 (15)	C40—C41—C42—C43	−33.61 (19)
C1—P1—C19—C24	78.50 (16)	Rh1—C41—C42—C43	−106.55 (14)
C13—P1—C19—C24	−176.75 (15)	C38—C39—C43—C42	50.49 (17)
Rh1—P1—C19—C24	−49.19 (16)	C40—C39—C43—C42	−51.25 (17)
C24—C19—C20—C21	−0.7 (3)	C37—C42—C43—C39	−51.14 (17)
P1—C19—C20—C21	178.63 (15)	C41—C42—C43—C39	51.27 (17)

Hydrogen-bond geometry (Å, º) top

D—H···A	D—H	H···A	D···A	D—H···A
C26—H26···Cl1	0.95	2.96	3.754 (2)	142

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