clav002

Crystal Structure Report for clav002

A specimen of C₅₁H₃₈O₆P₂RuS₂, approximate dimensions 0.150 mm x 0.220 mm x 0.330 mm, was used for the X-ray crystallographic analysis. The X-ray intensity data were measured.

The integration of the data using a triclinic unit cell yielded a total of 14403 reflections to a maximum θ angle of 27.52° (0.77 Å resolution), of which 9688 were independent (average redundancy 1.487, completeness = 99.7%, R_int = 1.68%, R_sig = 3.51%) and 9467 (97.72%) were greater than 2σ(F²). The final cell constants of a = 10.3632(8) Å, b = 11.2217(9) Å, c = 11.5003(9) Å, α = 117.7440(10)°, β = 107.5880(10)°, γ = 95.6220(10)°, volume = 1082.24(15) Å³, are based upon the refinement of the XYZ-centroids of reflections above 20 σ(I). The calculated minimum and maximum transmission coefficients (based on crystal size) are 0.8300 and 0.9169.

The structure was solved and refined using the Bruker SHELXTL Software Package, using the space group P 1, with Z = 1 for the formula unit, C₅₁H₃₈O₆P₂RuS₂. The final anisotropic full-matrix least-squares refinement on F² with 559 variables converged at R1 = 2.83%, for the observed data and wR2 = 6.64% for all data. The goodness-of-fit was 1.018. The largest peak in the final difference electron density synthesis was 0.442 e^-/Å³ and the largest hole was -0.229 e^-/Å³ with an RMS deviation of 0.054 e^-/Å³. On the basis of the final model, the calculated density was 1.494 g/cm³ and F(000), 498 e^-.

Table 1. Sample and crystal data for clav002.

Identification code	clav002
Chemical formula	C₅₁H₃₈O₆P₂RuS₂
Formula weight	973.94
Temperature	250(2) K
Wavelength	0.71073 Å
Crystal size	0.150 x 0.220 x 0.330 mm
Crystal system	triclinic
Space group	P 1
Unit cell dimensions	a = 10.3632(8) Å	α = 117.7440(10)°
	b = 11.2217(9) Å	β = 107.5880(10)°
	c = 11.5003(9) Å	γ = 95.6220(10)°
Volume	1082.24(15) Å³
Z	1
Density (calculated)	1.494 g/cm³
Absorption coefficient	0.585 mm^-1
F(000)	498

Table 2. Data collection and structure refinement for clav002.

Theta range for data collection	2.11 to 27.52°
Index ranges	-13<=h<=13, -14<=k<=14, -14<=l<=14
Reflections collected	14403
Independent reflections	9688 [R(int) = 0.0168]
Max. and min. transmission	0.9169 and 0.8300
Structure solution technique	direct methods
Structure solution program	SHELXS-97 (Sheldrick, 2008)
Refinement method	Full-matrix least-squares on F²
Refinement program	SHELXL-97 (Sheldrick, 2008)
Function minimized	Σ w(F_o² - F_c²)²
Data / restraints / parameters	9688 / 3 / 559
Goodness-of-fit on F²	1.018
Δ/σ_max	0.001
Final R indices	9467 data; I>2σ(I)	R1 = 0.0283, wR2 = 0.0654
	all data	R1 = 0.0295, wR2 = 0.0664
Weighting scheme	w=1/[σ²(F_o²)+(0.0381P)²+0.1386P] where P=(F_o²+2F_c²)/3
Absolute structure parameter	-0.0(0)
Largest diff. peak and hole	0.442 and -0.229 eÅ^-3
R.M.S. deviation from mean	0.054 eÅ^-3

Table 3. Atomic coordinates and equivalent isotropic atomic displacement parameters (Å²) for clav002.

U(eq) is defined as one third of the trace of the orthogonalized U_ij tensor.

	x/a	y/b	z/c	U(eq)
Ru1	0.055493(9)	0.835195(9)	0.856695(9)	0.01934(5)
P1	0.88075(7)	0.64453(7)	0.79290(7)	0.02263(15)
P2	0.98860(7)	0.01178(8)	0.00260(7)	0.02084(14)
S1	0.00963(7)	0.66521(7)	0.57166(7)	0.02557(13)
S2	0.32470(7)	0.09887(8)	0.99458(7)	0.03279(16)
O1	0.1272(2)	0.6836(2)	0.6962(2)	0.0298(5)
O2	0.94655(19)	0.78236(19)	0.62885(19)	0.0262(4)
O3	0.0438(3)	0.6470(2)	0.4542(2)	0.0428(5)
O4	0.1952(2)	0.9934(2)	0.8681(2)	0.0301(5)
O5	0.3851(3)	0.1949(3)	0.9634(3)	0.0583(7)
O6	0.4196(2)	0.0350(3)	0.0498(3)	0.0539(6)
C1	0.1676(3)	0.8397(3)	0.0194(3)	0.0258(5)
C2	0.2477(3)	0.8359(3)	0.1231(3)	0.0361(6)
C3	0.3306(3)	0.8369(3)	0.2398(3)	0.0326(6)
C4	0.3999(4)	0.6289(4)	0.0948(4)	0.0459(8)
C5	0.4858(4)	0.5408(4)	0.0815(5)	0.0578(10)
C6	0.5914(4)	0.5626(4)	0.2030(5)	0.0593(11)
C7	0.6119(4)	0.6704(4)	0.3356(4)	0.0530(9)
C8	0.5256(3)	0.7585(4)	0.3491(4)	0.0430(7)
C9	0.4186(3)	0.7393(3)	0.2285(3)	0.0340(6)
C10	0.3008(3)	0.8976(4)	0.4678(3)	0.0442(8)
C11	0.2937(4)	0.9954(5)	0.5945(4)	0.0588(10)
C12	0.3160(4)	0.1343(5)	0.6345(4)	0.0637(11)
C13	0.3471(4)	0.1779(4)	0.5492(4)	0.0582(10)
C14	0.3528(3)	0.0823(3)	0.4223(3)	0.0423(7)
C15	0.3313(3)	0.9409(3)	0.3806(3)	0.0353(6)
C16	0.8824(3)	0.5103(3)	0.5132(3)	0.0256(5)
C17	0.8302(3)	0.4022(3)	0.3695(3)	0.0335(6)
C18	0.7345(4)	0.2811(3)	0.3242(4)	0.0428(8)
C19	0.6906(4)	0.2639(3)	0.4189(4)	0.0465(8)
C20	0.7398(3)	0.3713(3)	0.5604(3)	0.0373(7)
C21	0.8367(3)	0.4981(3)	0.6105(3)	0.0268(6)
C22	0.6679(3)	0.7521(3)	0.7138(3)	0.0325(6)
C23	0.5376(3)	0.7795(4)	0.6960(3)	0.0448(8)
C24	0.4451(4)	0.7243(4)	0.7320(4)	0.0585(11)
C25	0.4769(4)	0.6347(5)	0.7811(4)	0.0605(12)
C26	0.6067(4)	0.6064(4)	0.8008(4)	0.0453(8)
C27	0.7053(3)	0.6682(3)	0.7705(3)	0.0289(6)
C28	0.0026(4)	0.4740(4)	0.8762(4)	0.0504(9)
C29	0.0570(4)	0.4341(4)	0.9771(5)	0.0713(14)
C30	0.0335(5)	0.4928(5)	0.1023(6)	0.0829(17)
C31	0.9577(5)	0.5861(5)	0.1277(4)	0.0738(14)
C32	0.9024(4)	0.6263(4)	0.0308(3)	0.0508(9)
C33	0.9262(3)	0.5693(3)	0.9041(3)	0.0371(7)
C34	0.2693(3)	0.2010(3)	0.1332(3)	0.0274(6)
C35	0.3732(3)	0.3266(3)	0.2452(3)	0.0387(7)
C36	0.3509(4)	0.4184(3)	0.3627(4)	0.0442(8)
C37	0.2219(3)	0.3893(3)	0.3712(3)	0.0399(7)
C38	0.1187(3)	0.2668(3)	0.2621(3)	0.0316(6)
C39	0.1391(3)	0.1685(3)	0.1413(3)	0.0255(5)
C40	0.8800(3)	0.0658(3)	0.7847(3)	0.0325(6)
C41	0.7914(4)	0.1143(4)	0.7105(4)	0.0457(8)
C42	0.6960(4)	0.1766(4)	0.7582(4)	0.0517(9)
C43	0.6938(4)	0.2000(4)	0.8862(5)	0.0543(10)
C44	0.7841(3)	0.1545(3)	0.9644(4)	0.0381(7)
C45	0.8747(3)	0.0833(3)	0.9115(3)	0.0252(5)
C46	0.7588(3)	0.9440(3)	0.0687(3)	0.0284(5)
C47	0.7017(3)	0.9162(3)	0.1519(3)	0.0389(7)
C48	0.7890(4)	0.9237(4)	0.2739(4)	0.0476(8)
C49	0.9327(4)	0.9594(4)	0.3149(4)	0.0481(8)
C50	0.9911(3)	0.9872(3)	0.2326(3)	0.0356(7)
C51	0.9044(3)	0.9801(3)	0.1091(3)	0.0256(5)

Table 4. Bond lengths (Å) for clav002.

Ru1-C1	1.855(3)	Ru1-O4	2.105(2)
Ru1-O1	2.237(2)	Ru1-P2	2.2582(7)
Ru1-O2	2.2642(18)	Ru1-P1	2.3177(7)
Ru1-S1	2.7692(7)	P1-C33	1.814(3)
P1-C27	1.822(3)	P1-C21	1.837(3)
P2-C45	1.833(3)	P2-C51	1.838(3)
P2-C39	1.848(3)	S1-O3	1.428(2)
S1-O1	1.483(2)	S1-O2	1.487(2)
S1-C16	1.772(3)	S2-O5	1.431(2)
S2-O6	1.439(3)	S2-O4	1.491(2)
S2-C34	1.779(3)	C1-C2	1.252(4)
C2-C3	1.352(4)	C3-C9	1.477(4)
C3-C15	1.489(4)	C4-C5	1.381(5)
C4-C9	1.391(5)	C5-C6	1.384(6)
C6-C7	1.367(6)	C7-C8	1.385(5)
C8-C9	1.395(4)	C10-C11	1.388(5)
C10-C15	1.399(4)	C11-C12	1.376(6)
C12-C13	1.383(6)	C13-C14	1.375(5)
C14-C15	1.399(4)	C16-C21	1.395(4)
C16-C17	1.400(4)	C17-C18	1.366(5)
C18-C19	1.382(5)	C19-C20	1.383(5)
C20-C21	1.404(4)	C22-C23	1.390(4)
C22-C27	1.397(4)	C23-C24	1.355(5)
C24-C25	1.386(6)	C25-C26	1.389(5)
C26-C27	1.395(4)	C28-C33	1.369(5)
C28-C29	1.415(5)	C29-C30	1.387(7)
C30-C31	1.347(8)	C31-C32	1.380(5)
C32-C33	1.404(5)	C34-C39	1.405(4)
C34-C35	1.406(4)	C35-C36	1.371(5)
C36-C37	1.388(5)	C37-C38	1.380(4)
C38-C39	1.410(4)	C40-C41	1.388(4)
C40-C45	1.396(4)	C41-C42	1.368(5)
C42-C43	1.378(6)	C43-C44	1.399(4)
C44-C45	1.389(4)	C46-C51	1.392(4)
C46-C47	1.396(4)	C47-C48	1.378(5)
C48-C49	1.373(5)	C49-C50	1.394(4)
C50-C51	1.393(4)

Table 5. Bond angles (°) for clav002.

C1-Ru1-O4	98.94(10)	C1-Ru1-O1	100.18(10)
O4-Ru1-O1	85.95(8)	C1-Ru1-P2	86.59(9)
O4-Ru1-P2	85.67(6)	O1-Ru1-P2	169.96(6)
C1-Ru1-O2	163.91(9)	O4-Ru1-O2	82.26(7)
O1-Ru1-O2	63.82(7)	P2-Ru1-O2	109.50(5)
C1-Ru1-P1	92.25(8)	O4-Ru1-P1	167.82(5)
O1-Ru1-P1	87.37(6)	P2-Ru1-P1	99.86(3)
O2-Ru1-P1	85.66(5)	C1-Ru1-S1	131.51(9)
O4-Ru1-S1	88.75(5)	O1-Ru1-S1	32.29(5)
P2-Ru1-S1	141.88(2)	O2-Ru1-S1	32.43(5)
P1-Ru1-S1	80.19(2)	C33-P1-C27	109.29(14)
C33-P1-C21	104.67(15)	C27-P1-C21	98.13(13)
C33-P1-Ru1	114.67(10)	C27-P1-Ru1	116.28(9)
C21-P1-Ru1	112.01(10)	C45-P2-C51	106.96(12)
C45-P2-C39	101.86(12)	C51-P2-C39	102.29(12)
C45-P2-Ru1	113.54(9)	C51-P2-Ru1	117.99(9)
C39-P2-Ru1	112.44(9)	O3-S1-O1	115.70(14)
O3-S1-O2	114.93(13)	O1-S1-O2	106.49(11)
O3-S1-C16	108.29(13)	O1-S1-C16	104.35(12)
O2-S1-C16	106.18(11)	O3-S1-Ru1	147.96(10)
O1-S1-Ru1	53.71(9)	O2-S1-Ru1	54.75(7)
C16-S1-Ru1	103.75(9)	O5-S2-O6	115.83(17)
O5-S2-O4	109.68(14)	O6-S2-O4	112.51(14)
O5-S2-C34	105.44(15)	O6-S2-C34	105.76(15)
O4-S2-C34	106.93(13)	S1-O1-Ru1	94.01(10)
S1-O2-Ru1	92.82(9)	S2-O4-Ru1	126.57(12)
C2-C1-Ru1	175.3(3)	C1-C2-C3	176.6(3)
C2-C3-C9	121.3(3)	C2-C3-C15	117.6(3)
C9-C3-C15	121.1(2)	C5-C4-C9	120.9(3)
C6-C5-C4	119.4(4)	C7-C6-C5	120.9(3)
C6-C7-C8	119.8(3)	C7-C8-C9	120.6(3)
C4-C9-C8	118.4(3)	C4-C9-C3	120.0(3)
C8-C9-C3	121.5(3)	C11-C10-C15	119.7(4)
C12-C11-C10	120.4(4)	C11-C12-C13	120.2(4)
C14-C13-C12	120.3(4)	C13-C14-C15	120.2(3)
C10-C15-C14	119.2(3)	C10-C15-C3	120.7(3)
C14-C15-C3	119.9(3)	C21-C16-C17	121.4(3)
C21-C16-S1	119.7(2)	C17-C16-S1	118.9(2)
C18-C17-C16	119.3(3)	C17-C18-C19	120.7(3)
C20-C19-C18	120.2(3)	C19-C20-C21	120.7(3)
C16-C21-C20	117.6(3)	C16-C21-P1	123.4(2)
C20-C21-P1	118.6(2)	C23-C22-C27	120.1(3)
C24-C23-C22	120.6(4)	C23-C24-C25	120.2(3)
C24-C25-C26	120.3(3)	C25-C26-C27	119.7(4)
C26-C27-C22	118.9(3)	C26-C27-P1	125.4(3)
C22-C27-P1	115.7(2)	C33-C28-C29	118.8(4)
C30-C29-C28	119.7(4)	C31-C30-C29	120.6(4)
C30-C31-C32	121.0(5)	C31-C32-C33	119.4(4)
C28-C33-C32	120.4(3)	C28-C33-P1	119.7(3)
C32-C33-P1	119.0(3)	C39-C34-C35	119.4(3)
C39-C34-S2	127.5(2)	C35-C34-S2	113.1(2)
C36-C35-C34	121.7(3)	C35-C36-C37	119.7(3)
C38-C37-C36	119.4(3)	C37-C38-C39	122.4(3)
C34-C39-C38	117.4(2)	C34-C39-P2	125.5(2)
C38-C39-P2	117.0(2)	C41-C40-C45	119.9(3)
C42-C41-C40	120.8(3)	C41-C42-C43	119.8(3)
C42-C43-C44	120.3(3)	C45-C44-C43	119.8(3)
C44-C45-C40	119.2(3)	C44-C45-P2	122.3(2)
C40-C45-P2	118.6(2)	C51-C46-C47	120.0(3)
C48-C47-C46	120.2(3)	C49-C48-C47	120.3(3)
C48-C49-C50	120.1(3)	C51-C50-C49	120.4(3)
C46-C51-C50	119.1(2)	C46-C51-P2	123.0(2)
C50-C51-P2	117.9(2)

Table 6. Torsion angles (°) for clav002.

C1-Ru1-P1-C33	-6.20(15)	O4-Ru1-P1-C33	150.6(3)
O1-Ru1-P1-C33	93.89(14)	P2-Ru1-P1-C33	-93.13(13)
O2-Ru1-P1-C33	157.82(14)	S1-Ru1-P1-C33	125.58(13)
C1-Ru1-P1-C27	123.01(13)	O4-Ru1-P1-C27	-80.1(3)
O1-Ru1-P1-C27	-136.90(11)	P2-Ru1-P1-C27	36.09(10)
O2-Ru1-P1-C27	-72.97(11)	S1-Ru1-P1-C27	-105.20(10)
C1-Ru1-P1-C21	-125.29(14)	O4-Ru1-P1-C21	31.6(3)
O1-Ru1-P1-C21	-25.20(12)	P2-Ru1-P1-C21	147.78(11)
O2-Ru1-P1-C21	38.72(11)	S1-Ru1-P1-C21	6.49(11)
C1-Ru1-P2-C45	174.86(12)	O4-Ru1-P2-C45	75.61(11)
O1-Ru1-P2-C45	42.2(4)	O2-Ru1-P2-C45	-4.59(11)
P1-Ru1-P2-C45	-93.45(9)	S1-Ru1-P2-C45	-6.80(11)
C1-Ru1-P2-C51	-58.85(13)	O4-Ru1-P2-C51	-158.09(11)
O1-Ru1-P2-C51	168.5(3)	O2-Ru1-P2-C51	121.71(11)
P1-Ru1-P2-C51	32.85(10)	S1-Ru1-P2-C51	119.49(10)
C1-Ru1-P2-C39	59.87(12)	O4-Ru1-P2-C39	-39.38(11)
O1-Ru1-P2-C39	-72.8(4)	O2-Ru1-P2-C39	-119.58(10)
P1-Ru1-P2-C39	151.56(9)	S1-Ru1-P2-C39	-121.80(9)
C1-Ru1-S1-O3	-97.3(2)	O4-Ru1-S1-O3	3.6(2)
O1-Ru1-S1-O3	-80.8(2)	P2-Ru1-S1-O3	84.9(2)
O2-Ru1-S1-O3	81.0(2)	P1-Ru1-S1-O3	178.4(2)
C1-Ru1-S1-O1	-16.47(15)	O4-Ru1-S1-O1	84.39(12)
P2-Ru1-S1-O1	165.75(11)	O2-Ru1-S1-O1	161.85(14)
P1-Ru1-S1-O1	-100.74(11)	C1-Ru1-S1-O2	-178.32(15)
O4-Ru1-S1-O2	-77.47(11)	O1-Ru1-S1-O2	-161.85(14)
P2-Ru1-S1-O2	3.89(10)	P1-Ru1-S1-O2	97.40(9)
C1-Ru1-S1-C16	81.40(14)	O4-Ru1-S1-C16	-177.74(11)
O1-Ru1-S1-C16	97.87(14)	P2-Ru1-S1-C16	-96.38(9)
O2-Ru1-S1-C16	-100.27(13)	P1-Ru1-S1-C16	-2.87(9)
O3-S1-O1-Ru1	144.46(12)	O2-S1-O1-Ru1	15.38(12)
C16-S1-O1-Ru1	-96.69(11)	C1-Ru1-O1-S1	167.54(12)
O4-Ru1-O1-S1	-94.08(11)	P2-Ru1-O1-S1	-60.6(4)
O2-Ru1-O1-S1	-10.73(8)	P1-Ru1-O1-S1	75.73(9)
O3-S1-O2-Ru1	-144.70(12)	O1-S1-O2-Ru1	-15.18(12)
C16-S1-O2-Ru1	95.62(11)	C1-Ru1-O2-S1	4.5(4)
O4-Ru1-O2-S1	99.96(10)	O1-Ru1-O2-S1	10.68(8)
P2-Ru1-O2-S1	-177.45(7)	P1-Ru1-O2-S1	-78.51(8)
O5-S2-O4-Ru1	-175.62(16)	O6-S2-O4-Ru1	53.9(2)
C34-S2-O4-Ru1	-61.77(19)	C1-Ru1-O4-S2	-14.94(18)
O1-Ru1-O4-S2	-114.62(16)	P2-Ru1-O4-S2	70.91(15)
O2-Ru1-O4-S2	-178.72(17)	P1-Ru1-O4-S2	-171.50(17)
S1-Ru1-O4-S2	-146.83(15)	O4-Ru1-C1-C2	-86.(3)
O1-Ru1-C1-C2	2.(3)	P2-Ru1-C1-C2	-171.(3)
O2-Ru1-C1-C2	7.(3)	P1-Ru1-C1-C2	89.(3)
S1-Ru1-C1-C2	10.(3)	Ru1-C1-C2-C3	-180.(100)
C1-C2-C3-C9	170.(6)	C1-C2-C3-C15	-11.(6)
C9-C4-C5-C6	0.3(6)	C4-C5-C6-C7	-0.3(6)
C5-C6-C7-C8	0.4(6)	C6-C7-C8-C9	-0.6(5)
C5-C4-C9-C8	-0.4(5)	C5-C4-C9-C3	176.7(3)
C7-C8-C9-C4	0.6(5)	C7-C8-C9-C3	-176.5(3)
C2-C3-C9-C4	-10.8(4)	C15-C3-C9-C4	169.8(3)
C2-C3-C9-C8	166.2(3)	C15-C3-C9-C8	-13.2(4)
C15-C10-C11-C12	0.2(5)	C10-C11-C12-C13	-0.6(6)
C11-C12-C13-C14	1.5(6)	C12-C13-C14-C15	-1.9(5)
C11-C10-C15-C14	-0.6(5)	C11-C10-C15-C3	-176.1(3)
C13-C14-C15-C10	1.5(4)	C13-C14-C15-C3	177.0(3)
C2-C3-C15-C10	125.1(3)	C9-C3-C15-C10	-55.5(4)
C2-C3-C15-C14	-50.4(4)	C9-C3-C15-C14	129.0(3)
O3-S1-C16-C21	176.5(2)	O1-S1-C16-C21	52.7(2)
O2-S1-C16-C21	-59.6(2)	Ru1-S1-C16-C21	-2.8(2)
O3-S1-C16-C17	-3.3(3)	O1-S1-C16-C17	-127.1(2)
O2-S1-C16-C17	120.6(2)	Ru1-S1-C16-C17	177.39(19)
C21-C16-C17-C18	-1.3(4)	S1-C16-C17-C18	178.5(2)
C16-C17-C18-C19	-0.9(5)	C17-C18-C19-C20	2.1(5)
C18-C19-C20-C21	-1.2(5)	C17-C16-C21-C20	2.2(4)
S1-C16-C21-C20	-177.7(2)	C17-C16-C21-P1	-170.7(2)
S1-C16-C21-P1	9.4(3)	C19-C20-C21-C16	-0.9(5)
C19-C20-C21-P1	172.4(3)	C33-P1-C21-C16	-136.6(2)
C27-P1-C21-C16	111.0(3)	Ru1-P1-C21-C16	-11.7(3)
C33-P1-C21-C20	50.6(3)	C27-P1-C21-C20	-61.9(3)
Ru1-P1-C21-C20	175.4(2)	C27-C22-C23-C24	-0.7(5)
C22-C23-C24-C25	-2.9(5)	C23-C24-C25-C26	3.3(6)
C24-C25-C26-C27	-0.1(5)	C25-C26-C27-C22	-3.3(5)
C25-C26-C27-P1	179.0(2)	C23-C22-C27-C26	3.7(4)
C23-C22-C27-P1	-178.4(2)	C33-P1-C27-C26	-15.4(3)
C21-P1-C27-C26	93.3(3)	Ru1-P1-C27-C26	-147.2(2)
C33-P1-C27-C22	166.8(2)	C21-P1-C27-C22	-84.4(2)
Ru1-P1-C27-C22	35.1(2)	C33-C28-C29-C30	-0.6(6)
C28-C29-C30-C31	0.9(7)	C29-C30-C31-C32	-0.4(7)
C30-C31-C32-C33	-0.3(6)	C29-C28-C33-C32	0.0(5)
C29-C28-C33-P1	169.6(3)	C31-C32-C33-C28	0.5(5)
C31-C32-C33-P1	-169.2(3)	C27-P1-C33-C28	143.7(3)
C21-P1-C33-C28	39.4(3)	Ru1-P1-C33-C28	-83.7(3)
C27-P1-C33-C32	-46.5(3)	C21-P1-C33-C32	-150.8(3)
Ru1-P1-C33-C32	86.1(3)	O5-S2-C34-C39	133.3(3)
O6-S2-C34-C39	-103.5(3)	O4-S2-C34-C39	16.6(3)
O5-S2-C34-C35	-47.6(3)	O6-S2-C34-C35	75.6(3)
O4-S2-C34-C35	-164.3(2)	C39-C34-C35-C36	0.1(5)
S2-C34-C35-C36	-179.1(3)	C34-C35-C36-C37	-1.3(5)
C35-C36-C37-C38	1.2(5)	C36-C37-C38-C39	0.3(5)
C35-C34-C39-C38	1.4(4)	S2-C34-C39-C38	-179.6(2)
C35-C34-C39-P2	178.0(2)	S2-C34-C39-P2	-3.0(4)
C37-C38-C39-C34	-1.6(4)	C37-C38-C39-P2	-178.5(2)
C45-P2-C39-C34	-99.8(3)	C51-P2-C39-C34	149.6(2)
Ru1-P2-C39-C34	22.0(3)	C45-P2-C39-C38	76.8(2)
C51-P2-C39-C38	-33.7(2)	Ru1-P2-C39-C38	-161.27(18)
C45-C40-C41-C42	-1.5(5)	C40-C41-C42-C43	4.3(6)
C41-C42-C43-C44	-3.0(6)	C42-C43-C44-C45	-1.1(5)
C43-C44-C45-C40	3.8(5)	C43-C44-C45-P2	-176.4(3)
C41-C40-C45-C44	-2.6(4)	C41-C40-C45-P2	177.7(2)
C51-P2-C45-C44	25.2(3)	C39-P2-C45-C44	-81.7(3)
Ru1-P2-C45-C44	157.2(2)	C51-P2-C45-C40	-155.0(2)
C39-P2-C45-C40	98.0(2)	Ru1-P2-C45-C40	-23.1(2)
C51-C46-C47-C48	-0.3(4)	C46-C47-C48-C49	0.4(5)
C47-C48-C49-C50	-0.5(6)	C48-C49-C50-C51	0.5(5)
C47-C46-C51-C50	0.3(4)	C47-C46-C51-P2	177.5(2)
C49-C50-C51-C46	-0.4(4)	C49-C50-C51-P2	-177.8(3)
C45-P2-C51-C46	31.1(3)	C39-P2-C51-C46	137.7(2)
Ru1-P2-C51-C46	-98.4(2)	C45-P2-C51-C50	-151.7(2)
C39-P2-C51-C50	-45.0(2)	Ru1-P2-C51-C50	78.9(2)

Table 7. Anisotropic atomic displacement parameters (Å²) for clav002.

The anisotropic atomic displacement factor exponent takes the form: -2π²[ h² a^*2 U₁₁ + ... + 2 h k a^* b^* U₁₂ ]

	U₁₁	U₂₂	U₃₃	U₂₃	U₁₃	U₁₂
Ru1	0.01675(9)	0.02415(9)	0.01726(9)	0.01160(7)	0.00583(6)	0.00501(7)
P1	0.0239(4)	0.0235(3)	0.0203(3)	0.0119(3)	0.0086(3)	0.0041(3)
P2	0.0183(3)	0.0248(3)	0.0195(3)	0.0119(3)	0.0071(3)	0.0064(3)
S1	0.0252(3)	0.0300(3)	0.0205(3)	0.0112(3)	0.0113(2)	0.0068(3)
S2	0.0246(3)	0.0332(4)	0.0289(3)	0.0087(3)	0.0118(3)	-0.0019(3)
O1	0.0205(10)	0.0344(12)	0.0282(10)	0.0122(9)	0.0086(8)	0.0089(8)
O2	0.0275(9)	0.0292(10)	0.0213(9)	0.0135(8)	0.0081(8)	0.0084(8)
O3	0.0546(14)	0.0455(13)	0.0288(11)	0.0160(10)	0.0250(11)	0.0072(11)
O4	0.0286(11)	0.0314(11)	0.0235(10)	0.0103(9)	0.0118(9)	-0.0016(8)
O5	0.0637(16)	0.0481(15)	0.0467(14)	0.0125(12)	0.0319(13)	-0.0161(12)
O6	0.0293(12)	0.0502(14)	0.0534(15)	0.0113(12)	0.0065(11)	0.0132(10)
C1	0.0244(13)	0.0299(14)	0.0247(13)	0.0153(12)	0.0101(11)	0.0078(11)
C2	0.0285(14)	0.0499(18)	0.0337(15)	0.0261(14)	0.0095(12)	0.0122(13)
C3	0.0240(13)	0.0451(17)	0.0315(14)	0.0267(13)	0.0049(11)	0.0048(12)
C4	0.0386(17)	0.051(2)	0.0441(19)	0.0280(17)	0.0070(15)	0.0103(15)
C5	0.062(2)	0.048(2)	0.058(2)	0.0255(18)	0.0193(19)	0.0212(18)
C6	0.054(2)	0.065(3)	0.092(3)	0.060(3)	0.034(2)	0.035(2)
C7	0.0377(18)	0.079(3)	0.059(2)	0.051(2)	0.0123(16)	0.0208(18)
C8	0.0334(15)	0.062(2)	0.0422(17)	0.0365(17)	0.0103(14)	0.0140(15)
C9	0.0263(14)	0.0444(17)	0.0357(15)	0.0277(14)	0.0078(12)	0.0059(12)
C10	0.0418(18)	0.065(2)	0.0366(16)	0.0340(16)	0.0144(14)	0.0189(16)
C11	0.057(2)	0.092(3)	0.0381(19)	0.039(2)	0.0216(17)	0.028(2)
C12	0.058(2)	0.083(3)	0.0356(19)	0.021(2)	0.0129(17)	0.030(2)
C13	0.053(2)	0.051(2)	0.045(2)	0.0168(17)	0.0006(17)	0.0170(18)
C14	0.0335(16)	0.0509(19)	0.0362(16)	0.0262(15)	0.0020(13)	0.0063(14)
C15	0.0268(14)	0.0509(18)	0.0292(14)	0.0253(14)	0.0050(11)	0.0113(13)
C16	0.0236(13)	0.0255(13)	0.0231(13)	0.0094(11)	0.0077(11)	0.0109(11)
C17	0.0355(15)	0.0352(15)	0.0250(13)	0.0098(12)	0.0147(12)	0.0134(12)
C18	0.0424(18)	0.0334(17)	0.0312(16)	0.0011(13)	0.0158(14)	0.0059(14)
C19	0.0418(18)	0.0266(16)	0.050(2)	0.0069(15)	0.0171(16)	0.0005(14)
C20	0.0408(17)	0.0316(15)	0.0365(16)	0.0133(13)	0.0202(14)	0.0058(13)
C21	0.0238(14)	0.0242(14)	0.0275(14)	0.0112(12)	0.0080(11)	0.0059(11)
C22	0.0239(13)	0.0368(15)	0.0214(12)	0.0078(12)	0.0035(11)	0.0043(11)
C23	0.0278(15)	0.052(2)	0.0329(16)	0.0110(14)	0.0043(12)	0.0125(14)
C24	0.0253(16)	0.076(3)	0.045(2)	0.0114(19)	0.0110(15)	0.0120(17)
C25	0.0310(17)	0.073(3)	0.050(2)	0.013(2)	0.0235(16)	-0.0113(17)
C26	0.0414(18)	0.0443(18)	0.0394(17)	0.0158(15)	0.0184(14)	-0.0053(14)
C27	0.0208(12)	0.0309(14)	0.0237(13)	0.0064(11)	0.0100(10)	0.0007(10)
C28	0.048(2)	0.0406(18)	0.058(2)	0.0333(17)	0.0046(16)	0.0053(15)
C29	0.055(2)	0.052(2)	0.095(4)	0.053(3)	-0.005(2)	0.0009(19)
C30	0.088(3)	0.078(3)	0.071(3)	0.063(3)	-0.011(3)	-0.014(3)
C31	0.093(3)	0.075(3)	0.046(2)	0.045(2)	0.006(2)	-0.010(3)
C32	0.065(2)	0.048(2)	0.0335(16)	0.0252(16)	0.0108(16)	-0.0031(17)
C33	0.0388(16)	0.0345(15)	0.0327(15)	0.0233(13)	0.0021(12)	-0.0026(12)
C34	0.0272(14)	0.0252(15)	0.0246(14)	0.0120(12)	0.0067(12)	0.0035(11)
C35	0.0306(15)	0.0341(17)	0.0387(17)	0.0135(14)	0.0101(13)	-0.0008(13)
C36	0.0454(19)	0.0268(16)	0.0346(17)	0.0038(13)	0.0087(15)	-0.0037(14)
C37	0.0440(18)	0.0323(15)	0.0288(15)	0.0076(12)	0.0103(13)	0.0109(14)
C38	0.0286(14)	0.0290(14)	0.0315(14)	0.0108(12)	0.0125(12)	0.0104(11)
C39	0.0247(13)	0.0246(12)	0.0236(12)	0.0127(11)	0.0055(10)	0.0057(10)
C40	0.0377(15)	0.0294(14)	0.0308(14)	0.0167(12)	0.0121(12)	0.0105(12)
C41	0.053(2)	0.0490(19)	0.0381(17)	0.0310(16)	0.0093(15)	0.0109(16)
C42	0.0344(17)	0.065(2)	0.074(3)	0.055(2)	0.0107(17)	0.0176(16)
C43	0.0431(19)	0.064(2)	0.088(3)	0.055(2)	0.035(2)	0.0324(18)
C44	0.0383(16)	0.0422(17)	0.0458(17)	0.0273(15)	0.0214(14)	0.0203(14)
C45	0.0214(12)	0.0248(12)	0.0270(13)	0.0147(11)	0.0049(10)	0.0053(10)
C46	0.0265(13)	0.0277(13)	0.0266(13)	0.0104(11)	0.0119(11)	0.0062(11)
C47	0.0342(15)	0.0393(17)	0.0431(17)	0.0165(14)	0.0248(14)	0.0064(13)
C48	0.060(2)	0.053(2)	0.0489(19)	0.0303(17)	0.0386(17)	0.0146(17)
C49	0.053(2)	0.068(2)	0.0368(17)	0.0350(17)	0.0208(16)	0.0182(18)
C50	0.0350(16)	0.0481(18)	0.0336(15)	0.0266(14)	0.0160(13)	0.0149(14)
C51	0.0288(13)	0.0273(13)	0.0238(12)	0.0128(11)	0.0149(10)	0.0088(10)

Table 8. Hydrogen atomic coordinates and isotropic atomic displacement parameters (Å²) for clav002.

	x/a	y/b	z/c	U(eq)
H4	0.3278	0.6140	0.0125	0.055
H5	0.4727	0.4667	-0.0093	0.069
H6	0.6498	0.5026	0.1943	0.071
H7	0.6844	0.6846	0.4173	0.064
H8	0.5393	0.8320	0.4404	0.052
H10	0.2852	0.8027	0.4406	0.053
H11	0.2735	0.9665	0.6534	0.071
H12	0.3101	1.1998	0.7201	0.076
H13	0.3644	1.2733	0.5781	0.07
H14	0.3712	1.1122	0.3634	0.051
H17	-0.1394	0.4129	-0.6951	0.04
H18	-0.3019	0.2087	-0.7725	0.051
H19	-0.3729	0.1788	-0.6129	0.056
H20	-0.2921	0.3594	-0.3764	0.045
H22	-0.2690	0.7900	-0.3125	0.039
H23	-0.4865	0.8367	-0.3414	0.054
H24	-0.6409	0.7469	-0.2764	0.07
H25	-0.5897	0.5930	-0.1987	0.073
H26	-0.3719	0.5457	-0.1656	0.054
H28	0.0186	0.4357	-0.2085	0.061
H29	0.1089	0.3681	-0.0405	0.086
H30	0.0707	0.4672	0.1698	0.1
H31	-0.0578	0.6245	0.2127	0.089
H32	-0.1508	0.6912	0.0494	0.061
H35	0.4602	1.3481	0.2394	0.046
H36	0.4227	1.5007	0.4372	0.053
H37	0.2050	1.4524	0.4505	0.048
H38	0.0314	1.2482	0.2685	0.038
H40	-0.0564	1.0212	-0.2503	0.039
H41	-0.2031	1.1043	-0.3735	0.055
H42	-0.3678	1.2034	-0.2962	0.062
H43	-0.3687	1.2467	-0.0788	0.065
H44	-0.2165	1.1721	0.0525	0.046
H46	-0.3010	0.9384	-0.0146	0.034
H47	-0.3967	0.8922	0.1247	0.047
H48	-0.2501	0.9043	0.3292	0.057
H49	-0.0081	0.9651	0.3986	0.058
H50	0.0896	1.0108	0.2606	0.043