03847

Table 1 Crystal data and structure refinement for 03847.
Identification code	03847
Empirical formula	C_27.5H₂₄Cl₂O_6.5Ru
Formula weight	630.44
Temperature/K	150.00(10)
Crystal system	triclinic
Space group	P-1
a/Å	7.4149(2)
b/Å	11.3669(3)
c/Å	16.8298(4)
α/°	93.443(2)
β/°	98.115(2)
γ/°	105.166(2)
Volume/Å³	1348.38(6)
Z	2
ρ_calcg/cm³	1.553
μ/mm^‑1	6.889
F(000)	638.0
Crystal size/mm³	0.155 × 0.037 × 0.032
Radiation	Cu Kα (λ = 1.54184)
2Θ range for data collection/°	5.332 to 136.476
Index ranges	-8 ≤ h ≤ 8, -12 ≤ k ≤ 13, -20 ≤ l ≤ 20
Reflections collected	26352
Independent reflections	4920 [R_int = 0.0466, R_sigma = 0.0308]
Data/restraints/parameters	4920/1/359
Goodness-of-fit on F²	1.046
Final R indexes [I>=2σ (I)]	R₁ = 0.0492, wR₂ = 0.1386
Final R indexes [all data]	R₁ = 0.0532, wR₂ = 0.1420
Largest diff. peak/hole / e Å^-3	1.30/-1.13

Table 2 Fractional Atomic Coordinates (×10⁴) and Equivalent Isotropic Displacement Parameters (Å²×10³) for 03847. U_eq is defined as 1/3 of the trace of the orthogonalised U_IJ tensor.
Atom	x	y	z	U(eq)
C1	2286(6)	3609(4)	7646(2)	41.1(8)
C2	3083(7)	3736(4)	8478(3)	46.7(9)
C3	5078(7)	4313(4)	8695(3)	52.3(10)
C4	6219(6)	4747(4)	8129(3)	53.5(11)
C5	5363(6)	4625(4)	7304(3)	48.1(9)
C6	3426(6)	4024(4)	7043(2)	42.1(8)
C7	2581(6)	3782(4)	6176(2)	43.7(9)
C8	1631(6)	2594(4)	5815(3)	48.0(10)
C9	877(7)	2405(5)	4989(3)	52.7(10)
C10	1070(7)	3359(5)	4517(3)	56.9(12)
C11	1999(7)	4549(5)	4850(3)	52.1(11)
C12	2234(7)	5607(5)	4402(3)	59.6(13)
C13	3125(8)	6717(5)	4761(3)	63.6(13)
C14	3857(7)	6914(5)	5624(3)	59.6(12)
C15	2763(6)	4733(4)	5670(3)	47.3(9)
C16	1334(6)	1503(4)	6275(3)	46.7(9)
C17	-474(7)	715(5)	6237(3)	56.1(11)
C18	-793(8)	-334(5)	6660(3)	60.8(12)
C19	674(8)	-603(4)	7131(3)	62.6(12)
C20	2535(7)	157(4)	7175(3)	53.4(10)
C21	4160(8)	-47(5)	7654(3)	59.8(12)
C22	5888(8)	709(5)	7669(3)	61.7(12)
C23	6202(7)	1739(5)	7190(3)	52.1(11)
C24	2821(6)	1185(4)	6735(3)	47.0(9)
C25	1883(7)	3275(5)	9107(3)	54.7(11)
C26	107(8)	3698(5)	9071(3)	63.0(12)
C27	1453(10)	1873(5)	9035(4)	73.7(15)
Cl1	1004.2(16)	6116.1(11)	7508.1(7)	55.8(3)
Cl2	3980(2)	6707.4(13)	9248.6(7)	73.0(4)
O1	3691(4)	5891(3)	6030.1(19)	51.3(7)
O2	4590(6)	7883(4)	6029(3)	75.8(10)
O3	4618(4)	1920(3)	6733.3(18)	48.0(7)
O4	7690(5)	2447(3)	7133(2)	60.1(8)
O5T	5322(6)	7243(3)	7631(3)	79.5(12)
Ru1	3785.0(4)	5508.4(3)	8001.1(2)	45.28(15)
C28	2623(16)	-886(9)	9727(7)	65(3)
O6	1180(10)	-1664(6)	9116(4)	57.8(16)
O7W	4760(30)	165(13)	5313(11)	75(4)
O8W	7704(8)	8712(6)	8760(4)	80.5(15)

Table 2 Fractional Atomic Coordinates (×10⁴) and Equivalent Isotropic Displacement Parameters (Å²×10³) for 03847. U_eq is defined as 1/3 of the trace of the orthogonalised U_IJ tensor.

Atom

U(eq)

2286(6)

3609(4)

7646(2)

41.1(8)

3083(7)

3736(4)

8478(3)

46.7(9)

5078(7)

4313(4)

8695(3)

52.3(10)

6219(6)

4747(4)

8129(3)

53.5(11)

5363(6)

4625(4)

7304(3)

48.1(9)

3426(6)

4024(4)

7043(2)

42.1(8)

2581(6)

3782(4)

6176(2)

43.7(9)

1631(6)

2594(4)

5815(3)

48.0(10)

877(7)

2405(5)

4989(3)

52.7(10)

C10

1070(7)

3359(5)

4517(3)

56.9(12)

C11

1999(7)

4549(5)

4850(3)

52.1(11)

C12

2234(7)

5607(5)

4402(3)

59.6(13)

C13

3125(8)

6717(5)

4761(3)

63.6(13)

C14

3857(7)

6914(5)

5624(3)

59.6(12)

C15

2763(6)

4733(4)

5670(3)

47.3(9)

C16

1334(6)

1503(4)

6275(3)

46.7(9)

C17

-474(7)

715(5)

6237(3)

56.1(11)

C18

-793(8)

-334(5)

6660(3)

60.8(12)

C19

674(8)

-603(4)

7131(3)

62.6(12)

C20

2535(7)

157(4)

7175(3)

53.4(10)

C21

4160(8)

-47(5)

7654(3)

59.8(12)

C22

5888(8)

709(5)

7669(3)

61.7(12)

C23

6202(7)

1739(5)

7190(3)

52.1(11)

C24

2821(6)

1185(4)

6735(3)

47.0(9)

C25

1883(7)

3275(5)

9107(3)

54.7(11)

C26

107(8)

3698(5)

9071(3)

63.0(12)

C27

1453(10)

1873(5)

9035(4)

73.7(15)

Cl1

1004.2(16)

6116.1(11)

7508.1(7)

55.8(3)

Cl2

3980(2)

6707.4(13)

9248.6(7)

73.0(4)

3691(4)

5891(3)

6030.1(19)

51.3(7)

4590(6)

7883(4)

6029(3)

75.8(10)

4618(4)

1920(3)

6733.3(18)

48.0(7)

7690(5)

2447(3)

7133(2)

60.1(8)

O5T

5322(6)

7243(3)

7631(3)

79.5(12)

Ru1

3785.0(4)

5508.4(3)

8001.1(2)

45.28(15)

C28

2623(16)

-886(9)

9727(7)

65(3)

1180(10)

-1664(6)

9116(4)

57.8(16)

O7W

4760(30)

165(13)

5313(11)

75(4)

O8W

7704(8)

8712(6)

8760(4)

80.5(15)

Table 3 Anisotropic Displacement Parameters (Å²×10³) for 03847. The Anisotropic displacement factor exponent takes the form: -2π²[h²a*²U₁₁+2hka*b*U₁₂+…].
Atom	U₁₁	U₂₂	U₃₃	U₂₃	U₁₃	U₁₂
C1	39.5(19)	50(2)	35(2)	-0.1(16)	-1.9(16)	19.6(16)
C2	55(2)	54(2)	37(2)	3.8(17)	0.1(18)	29.1(19)
C3	55(3)	61(3)	44(2)	2.5(19)	-9(2)	30(2)
C4	41(2)	65(3)	56(3)	0(2)	-9.4(19)	27.8(19)
C5	45(2)	59(2)	47(2)	1.3(18)	2.5(18)	28.7(18)
C6	44(2)	48(2)	39(2)	2.2(16)	0.9(16)	25.0(17)
C7	42(2)	58(2)	37(2)	1.9(17)	2.9(16)	27.5(18)
C8	41(2)	66(3)	43(2)	-1.0(19)	1.1(17)	29.1(19)
C9	53(2)	72(3)	38(2)	-6(2)	-2.0(18)	32(2)
C10	60(3)	84(3)	36(2)	-4(2)	0(2)	43(2)
C11	51(2)	79(3)	41(2)	11(2)	10.3(19)	39(2)
C12	60(3)	93(4)	46(2)	18(2)	16(2)	50(3)
C13	67(3)	81(3)	60(3)	26(3)	23(3)	41(3)
C14	56(3)	67(3)	67(3)	17(3)	20(2)	28(2)
C15	43(2)	64(2)	43(2)	4.3(19)	7.6(17)	28.9(19)
C16	47(2)	56(2)	39(2)	-6.3(17)	1.8(17)	24.5(18)
C17	52(3)	66(3)	52(3)	-7(2)	1(2)	27(2)
C18	58(3)	61(3)	61(3)	-11(2)	8(2)	17(2)
C19	74(3)	51(2)	64(3)	-1(2)	15(3)	19(2)
C20	62(3)	60(2)	44(2)	1.2(19)	8(2)	28(2)
C21	76(3)	67(3)	49(3)	10(2)	11(2)	41(3)
C22	66(3)	80(3)	50(3)	6(2)	0(2)	43(3)
C23	50(3)	68(3)	43(2)	-2(2)	-2.4(19)	34(2)
C24	50(2)	55(2)	41(2)	-2.0(18)	5.4(18)	25.9(19)
C25	62(3)	70(3)	36(2)	8.2(19)	2.3(19)	29(2)
C26	65(3)	84(3)	48(3)	7(2)	11(2)	35(3)
C27	84(4)	76(3)	73(4)	22(3)	25(3)	32(3)
Cl1	56.2(6)	70.3(7)	49.3(6)	7.0(5)	-2.6(5)	37.7(5)
Cl2	99.5(10)	79.9(8)	43.0(6)	-13.1(6)	-14.1(6)	47.9(7)
O1	51.5(17)	59.0(17)	47.6(17)	9.3(13)	9.6(14)	21.0(13)
O2	82(3)	69(2)	79(3)	15(2)	18(2)	20(2)
O3	43.7(15)	61.1(17)	44.1(16)	4.5(13)	1.6(12)	25.9(13)
O4	44.8(18)	78(2)	60(2)	2.8(16)	-0.5(15)	27.8(16)
O5T	76(3)	60(2)	91(3)	16(2)	-10(2)	9.4(18)
Ru1	45.2(2)	54.1(2)	38.0(2)	-0.82(13)	-5.57(13)	23.83(14)
C28	80(7)	58(5)	73(7)	10(5)	28(6)	39(5)
O6	66(4)	73(4)	44(3)	2(3)	-1(3)	44(3)
O7W	98(12)	46(7)	88(12)	9(7)	35(10)	19(7)
O8W	71(3)	89(4)	72(3)	4(3)	-9(3)	19(3)

Table 3 Anisotropic Displacement Parameters (Å²×10³) for 03847. The Anisotropic displacement factor exponent takes the form: -2π²[h²a*²U₁₁+2hka*b*U₁₂+…].

Atom

U₁₁

U₂₂

U₃₃

U₂₃

U₁₃

U₁₂

39.5(19)

50(2)

35(2)

-0.1(16)

-1.9(16)

19.6(16)

55(2)

54(2)

37(2)

3.8(17)

0.1(18)

29.1(19)

55(3)

61(3)

44(2)

2.5(19)

-9(2)

30(2)

41(2)

65(3)

56(3)

0(2)

-9.4(19)

27.8(19)

45(2)

59(2)

47(2)

1.3(18)

2.5(18)

28.7(18)

44(2)

48(2)

39(2)

2.2(16)

0.9(16)

25.0(17)

42(2)

58(2)

37(2)

1.9(17)

2.9(16)

27.5(18)

41(2)

66(3)

43(2)

-1.0(19)

1.1(17)

29.1(19)

53(2)

72(3)

38(2)

-6(2)

-2.0(18)

32(2)

C10

60(3)

84(3)

36(2)

-4(2)

0(2)

43(2)

C11

51(2)

79(3)

41(2)

11(2)

10.3(19)

39(2)

C12

60(3)

93(4)

46(2)

18(2)

16(2)

50(3)

C13

67(3)

81(3)

60(3)

26(3)

23(3)

41(3)

C14

56(3)

67(3)

17(3)

20(2)

28(2)

C15

43(2)

64(2)

43(2)

4.3(19)

7.6(17)

28.9(19)

C16

47(2)

56(2)

39(2)

-6.3(17)

1.8(17)

24.5(18)

C17

52(3)

66(3)

52(3)

-7(2)

1(2)

27(2)

C18

58(3)

61(3)

-11(2)

8(2)

17(2)

C19

74(3)

51(2)

64(3)

-1(2)

15(3)

19(2)

C20

62(3)

60(2)

44(2)

1.2(19)

8(2)

28(2)

C21

76(3)

67(3)

49(3)

10(2)

11(2)

41(3)

C22

66(3)

80(3)

50(3)

6(2)

0(2)

43(3)

C23

50(3)

68(3)

43(2)

-2(2)

-2.4(19)

34(2)

C24

50(2)

55(2)

41(2)

-2.0(18)

5.4(18)

25.9(19)

C25

62(3)

70(3)

36(2)

8.2(19)

2.3(19)

29(2)

C26

65(3)

84(3)

48(3)

7(2)

11(2)

35(3)

C27

84(4)

76(3)

73(4)

22(3)

25(3)

32(3)

Cl1

56.2(6)

70.3(7)

49.3(6)

7.0(5)

-2.6(5)

37.7(5)

Cl2

99.5(10)

79.9(8)

43.0(6)

-13.1(6)

-14.1(6)

47.9(7)

51.5(17)

59.0(17)

47.6(17)

9.3(13)

9.6(14)

21.0(13)

82(3)

69(2)

79(3)

15(2)

18(2)

20(2)

43.7(15)

61.1(17)

44.1(16)

4.5(13)

1.6(12)

25.9(13)

44.8(18)

78(2)

60(2)

2.8(16)

-0.5(15)

27.8(16)

O5T

76(3)

60(2)

91(3)

16(2)

-10(2)

9.4(18)

Ru1

45.2(2)

54.1(2)

38.0(2)

-0.82(13)

-5.57(13)

23.83(14)

C28

80(7)

58(5)

73(7)

10(5)

28(6)

39(5)

66(4)

73(4)

44(3)

2(3)

-1(3)

44(3)

O7W

98(12)

46(7)

88(12)

9(7)

35(10)

19(7)

O8W

71(3)

89(4)

72(3)

4(3)

-9(3)

19(3)

Table 4 Bond Lengths for 03847.
Atom	Atom	Length/Å	Atom	Atom	Length/Å
C1	C2	1.424(6)	C13	C14	1.459(8)
C1	C6	1.435(6)	C14	O1	1.371(6)
C1	Ru1	2.157(4)	C14	O2	1.210(7)
C2	C3	1.436(7)	C15	O1	1.373(6)
C2	C25	1.508(7)	C16	C17	1.394(7)
C2	Ru1	2.176(4)	C16	C24	1.395(6)
C3	C4	1.389(7)	C17	C18	1.410(8)
C3	Ru1	2.164(4)	C18	C19	1.366(8)
C4	C5	1.425(6)	C19	C20	1.413(8)
C4	Ru1	2.187(4)	C20	C21	1.432(7)
C5	C6	1.413(6)	C20	C24	1.406(7)
C5	Ru1	2.148(4)	C21	C22	1.339(8)
C6	C7	1.483(6)	C22	C23	1.448(8)
C6	Ru1	2.199(4)	C23	O3	1.380(5)
C7	C8	1.405(6)	C23	O4	1.203(6)
C7	C15	1.407(6)	C24	O3	1.376(6)
C8	C9	1.405(6)	C25	C26	1.510(7)
C8	C16	1.485(7)	C25	C27	1.535(8)
C9	C10	1.372(7)	Cl1	Ru1	2.3976(10)
C10	C11	1.389(7)	Cl2	Ru1	2.3988(12)
C11	C12	1.443(7)	O5T	Ru1	2.179(4)
C11	C15	1.398(6)	C28	O6	1.438(12)
C12	C13	1.325(8)

Table 4 Bond Lengths for 03847.

Atom

Length/Å

Atom

Length/Å

1.424(6)

C13

C14

1.459(8)

1.435(6)

C14

1.371(6)

Ru1

2.157(4)

C14

1.210(7)

1.436(7)

C15

1.373(6)

C25

1.508(7)

C16

C17

1.394(7)

Ru1

2.176(4)

C16

C24

1.395(6)

1.389(7)

C17

C18

1.410(8)

Ru1

2.164(4)

C18

C19

1.366(8)

1.425(6)

C19

C20

1.413(8)

Ru1

2.187(4)

C20

C21

1.432(7)

1.413(6)

C20

C24

1.406(7)

Ru1

2.148(4)

C21

C22

1.339(8)

1.483(6)

C22

C23

1.448(8)

Ru1

2.199(4)

C23

1.380(5)

1.405(6)

C23

1.203(6)

C15

1.407(6)

C24

1.376(6)

1.405(6)

C25

C26

1.510(7)

C16

1.485(7)

C25

C27

1.535(8)

C10

1.372(7)

Cl1

Ru1

2.3976(10)

C10

C11

1.389(7)

Cl2

Ru1

2.3988(12)

C11

C12

1.443(7)

O5T

Ru1

2.179(4)

C11

C15

1.398(6)

C28

1.438(12)

C12

C13

1.325(8)

Table 5 Bond Angles for 03847.
Atom	Atom	Atom	Angle/˚	Atom	Atom	Atom	Angle/˚
C2	C1	C6	121.7(4)	C24	C20	C21	117.6(5)
C2	C1	Ru1	71.5(2)	C22	C21	C20	120.7(5)
C6	C1	Ru1	72.3(2)	C21	C22	C23	121.9(5)
C1	C2	C3	117.4(4)	O3	C23	C22	116.4(4)
C1	C2	C25	121.4(4)	O4	C23	C22	127.6(4)
C1	C2	Ru1	70.1(2)	O4	C23	O3	115.9(4)
C3	C2	C25	121.2(4)	C16	C24	C20	122.6(4)
C3	C2	Ru1	70.2(3)	O3	C24	C16	116.8(4)
C25	C2	Ru1	131.1(3)	O3	C24	C20	120.6(4)
C2	C3	Ru1	71.1(2)	C2	C25	C26	114.5(4)
C4	C3	C2	122.5(4)	C2	C25	C27	107.8(4)
C4	C3	Ru1	72.3(3)	C26	C25	C27	112.2(5)
C3	C4	C5	118.4(4)	C14	O1	C15	122.7(4)
C3	C4	Ru1	70.5(2)	C24	O3	C23	122.6(4)
C5	C4	Ru1	69.3(2)	C1	Ru1	C2	38.36(15)
C4	C5	Ru1	72.3(3)	C1	Ru1	C3	68.87(16)
C6	C5	C4	122.1(4)	C1	Ru1	C4	81.65(17)
C6	C5	Ru1	73.0(2)	C1	Ru1	C6	38.44(16)
C1	C6	C7	120.2(4)	C1	Ru1	Cl1	90.61(11)
C1	C6	Ru1	69.2(2)	C1	Ru1	Cl2	128.43(12)
C5	C6	C1	117.7(4)	C1	Ru1	O5T	147.06(18)
C5	C6	C7	122.1(4)	C2	Ru1	C4	69.20(18)
C5	C6	Ru1	69.1(2)	C2	Ru1	C6	69.57(16)
C7	C6	Ru1	135.3(3)	C2	Ru1	Cl1	111.80(12)
C8	C7	C6	121.9(4)	C2	Ru1	Cl2	96.03(12)
C8	C7	C15	116.9(4)	C2	Ru1	O5T	163.28(18)
C15	C7	C6	121.2(4)	C3	Ru1	C2	38.64(18)
C7	C8	C9	119.9(4)	C3	Ru1	C4	37.23(19)
C7	C8	C16	122.8(4)	C3	Ru1	C6	81.16(16)
C9	C8	C16	117.3(4)	C3	Ru1	Cl1	149.13(15)
C10	C9	C8	121.4(5)	C3	Ru1	Cl2	87.62(13)
C9	C10	C11	120.5(4)	C3	Ru1	O5T	124.87(18)
C10	C11	C12	124.2(5)	C4	Ru1	C6	68.98(16)
C10	C11	C15	118.0(4)	C4	Ru1	Cl1	165.20(13)
C15	C11	C12	117.8(5)	C4	Ru1	Cl2	106.89(13)
C13	C12	C11	120.9(5)	C5	Ru1	C1	68.97(17)
C12	C13	C14	121.2(5)	C5	Ru1	C2	82.13(17)
O1	C14	C13	116.8(5)	C5	Ru1	C3	68.21(18)
O2	C14	C13	127.4(5)	C5	Ru1	C4	38.38(17)
O2	C14	O1	115.7(5)	C5	Ru1	C6	37.91(16)
C11	C15	C7	123.2(4)	C5	Ru1	Cl1	126.91(12)
O1	C15	C7	116.3(4)	C5	Ru1	Cl2	143.48(12)
O1	C15	C11	120.4(4)	C5	Ru1	O5T	87.86(19)
C17	C16	C8	120.5(4)	C6	Ru1	Cl1	97.17(10)
C17	C16	C24	116.7(4)	C6	Ru1	Cl2	165.59(12)
C24	C16	C8	122.7(4)	Cl1	Ru1	Cl2	87.81(4)
C16	C17	C18	121.7(5)	O5T	Ru1	C4	94.70(19)
C19	C18	C17	120.6(5)	O5T	Ru1	C6	109.76(18)
C18	C19	C20	119.6(5)	O5T	Ru1	Cl1	84.92(13)
C19	C20	C21	123.7(5)	O5T	Ru1	Cl2	84.08(14)
C24	C20	C19	118.7(5)

Table 5 Bond Angles for 03847.

Atom

Angle/˚

Atom

Angle/˚

121.7(4)

C24

C20

C21

117.6(5)

Ru1

71.5(2)

C22

C21

C20

120.7(5)

Ru1

72.3(2)

C21

C22

C23

121.9(5)

117.4(4)

C23

C22

116.4(4)

C25

121.4(4)

C23

C22

127.6(4)

Ru1

70.1(2)

C23

115.9(4)

C25

121.2(4)

C16

C24

C20

122.6(4)

Ru1

70.2(3)

C24

C16

116.8(4)

C25

Ru1

131.1(3)

C24

C20

120.6(4)

Ru1

71.1(2)

C25

C26

114.5(4)

122.5(4)

C25

C27

107.8(4)

Ru1

72.3(3)

C26

C25

C27

112.2(5)

118.4(4)

C14

C15

122.7(4)

Ru1

70.5(2)

C24

C23

122.6(4)

Ru1

69.3(2)

Ru1

38.36(15)

Ru1

72.3(3)

Ru1

68.87(16)

122.1(4)

Ru1

81.65(17)

Ru1

73.0(2)

Ru1

38.44(16)

120.2(4)

Ru1

Cl1

90.61(11)

Ru1

69.2(2)

Ru1

Cl2

128.43(12)

117.7(4)

Ru1

O5T

147.06(18)

122.1(4)

Ru1

69.20(18)

Ru1

69.1(2)

Ru1

69.57(16)

Ru1

135.3(3)

Ru1

Cl1

111.80(12)

121.9(4)

Ru1

Cl2

96.03(12)

C15

116.9(4)

Ru1

O5T

163.28(18)

C15

121.2(4)

Ru1

38.64(18)

119.9(4)

Ru1

37.23(19)

C16

122.8(4)

Ru1

81.16(16)

C16

117.3(4)

Ru1

Cl1

149.13(15)

C10

121.4(5)

Ru1

Cl2

87.62(13)

C10

C11

120.5(4)

Ru1

O5T

124.87(18)

C10

C11

C12

124.2(5)

Ru1

68.98(16)

C10

C11

C15

118.0(4)

Ru1

Cl1

165.20(13)

C15

C11

C12

117.8(5)

Ru1

Cl2

106.89(13)

C13

C12

C11

120.9(5)

Ru1

68.97(17)

C12

C13

C14

121.2(5)

Ru1

82.13(17)

C14

C13

116.8(5)

Ru1

68.21(18)

C14

C13

127.4(5)

Ru1

38.38(17)

C14

115.7(5)

Ru1

37.91(16)

C11

C15

123.2(4)

Ru1

Cl1

126.91(12)

C15

116.3(4)

Ru1

Cl2

143.48(12)

C15

C11

120.4(4)

Ru1

O5T

87.86(19)

C17

C16

120.5(4)

Ru1

Cl1

97.17(10)

C17

C16

C24

116.7(4)

Ru1

Cl2

165.59(12)

C24

C16

122.7(4)

Cl1

Ru1

Cl2

87.81(4)

C16

C17

C18

121.7(5)

O5T

Ru1

94.70(19)

C19

C18

C17

120.6(5)

O5T

Ru1

109.76(18)

C18

C19

C20

119.6(5)

O5T

Ru1

Cl1

84.92(13)

C19

C20

C21

123.7(5)

O5T

Ru1

Cl2

84.08(14)

C24

C20

C19

118.7(5)

Table 6 Hydrogen Bonds for 03847.
D	H	A	d(D-H)/Å	d(H-A)/Å	d(D-A)/Å	D-H-A/°
C28	H28C	O8W¹	0.98	2.65	3.520(11)	147.9
O6	H6	O8W²	0.84	1.91	2.712(9)	158.7

Table 6 Hydrogen Bonds for 03847.

d(D-H)/Å

d(H-A)/Å

d(D-A)/Å

D-H-A/°

C28

H28C

O8W¹

0.98

2.65

3.520(11)

147.9

O8W²

0.84

1.91

2.712(9)

158.7

Table 7 Torsion Angles for 03847.
A	B	C	D	Angle/˚	A	B	C	D	Angle/˚
C1	C2	C3	C4	0.4(6)	C12	C11	C15	C7	178.1(4)
C1	C2	C3	Ru1	53.6(3)	C12	C11	C15	O1	0.5(6)
C1	C2	C25	C26	-50.8(6)	C12	C13	C14	O1	4.3(7)
C1	C2	C25	C27	74.7(5)	C12	C13	C14	O2	-175.2(5)
C1	C6	C7	C8	-54.5(5)	C13	C14	O1	C15	-4.7(6)
C1	C6	C7	C15	128.0(4)	C15	C7	C8	C9	-1.5(6)
C2	C1	C6	C5	-3.2(6)	C15	C7	C8	C16	-180.0(4)
C2	C1	C6	C7	174.8(4)	C15	C11	C12	C13	-0.9(7)
C2	C1	C6	Ru1	-54.1(3)	C16	C8	C9	C10	179.6(4)
C2	C3	C4	C5	0.8(7)	C16	C17	C18	C19	0.8(7)
C2	C3	C4	Ru1	52.6(4)	C16	C24	O3	C23	177.2(4)
C3	C2	C25	C26	129.7(5)	C17	C16	C24	C20	-2.8(6)
C3	C2	C25	C27	-104.8(5)	C17	C16	C24	O3	176.2(4)
C3	C4	C5	C6	-3.4(6)	C17	C18	C19	C20	-2.0(7)
C3	C4	C5	Ru1	52.4(4)	C18	C19	C20	C21	179.7(5)
C4	C5	C6	C1	4.5(6)	C18	C19	C20	C24	0.8(7)
C4	C5	C6	C7	-173.4(4)	C19	C20	C21	C22	-180.0(5)
C4	C5	C6	Ru1	55.5(4)	C19	C20	C24	C16	1.7(7)
C5	C6	C7	C8	123.4(5)	C19	C20	C24	O3	-177.3(4)
C5	C6	C7	C15	-54.1(5)	C20	C21	C22	C23	-1.7(8)
C6	C1	C2	C3	0.8(6)	C20	C24	O3	C23	-3.8(6)
C6	C1	C2	C25	-178.8(4)	C21	C20	C24	C16	-177.3(4)
C6	C1	C2	Ru1	54.4(3)	C21	C20	C24	O3	3.8(6)
C6	C7	C8	C9	-179.1(4)	C21	C22	C23	O3	1.7(7)
C6	C7	C8	C16	2.4(6)	C21	C22	C23	O4	-177.1(5)
C6	C7	C15	C11	179.7(4)	C22	C23	O3	C24	1.1(6)
C6	C7	C15	O1	-2.5(6)	C24	C16	C17	C18	1.6(7)
C7	C8	C9	C10	1.0(7)	C24	C20	C21	C22	-1.1(7)
C7	C8	C16	C17	127.1(5)	C25	C2	C3	C4	-180.0(4)
C7	C8	C16	C24	-55.3(6)	C25	C2	C3	Ru1	-126.9(4)
C7	C15	O1	C14	-175.3(4)	O2	C14	O1	C15	174.9(4)
C8	C7	C15	C11	2.1(6)	O4	C23	O3	C24	180.0(4)
C8	C7	C15	O1	179.9(3)	Ru1	C1	C2	C3	-53.6(3)
C8	C9	C10	C11	-1.0(7)	Ru1	C1	C2	C25	126.8(4)
C8	C16	C17	C18	179.3(4)	Ru1	C1	C6	C5	50.9(3)
C8	C16	C24	C20	179.5(4)	Ru1	C1	C6	C7	-131.2(3)
C8	C16	C24	O3	-1.5(6)	Ru1	C2	C3	C4	-53.1(4)
C9	C8	C16	C17	-51.4(6)	Ru1	C2	C25	C26	39.4(6)
C9	C8	C16	C24	126.2(4)	Ru1	C2	C25	C27	164.9(4)
C9	C10	C11	C12	-178.8(4)	Ru1	C3	C4	C5	-51.8(4)
C9	C10	C11	C15	1.5(7)	Ru1	C4	C5	C6	-55.8(4)
C10	C11	C12	C13	179.5(5)	Ru1	C5	C6	C1	-50.9(3)
C10	C11	C15	C7	-2.2(6)	Ru1	C5	C6	C7	131.1(4)
C10	C11	C15	O1	-179.8(4)	Ru1	C6	C7	C8	-144.7(4)
C11	C12	C13	C14	-1.5(7)	Ru1	C6	C7	C15	37.8(6)
C11	C15	O1	C14	2.5(6)

Table 7 Torsion Angles for 03847.

Angle/˚

0.4(6)

C12

C11

C15

178.1(4)

Ru1

53.6(3)

C12

C11

C15

0.5(6)

C25

C26

-50.8(6)

C12

C13

C14

4.3(7)

C25

C27

74.7(5)

C12

C13

C14

-175.2(5)

-54.5(5)

C13

C14

C15

-4.7(6)

C15

128.0(4)

C15

-1.5(6)

-3.2(6)

C15

C16

-180.0(4)

174.8(4)

C15

C11

C12

C13

-0.9(7)

Ru1

-54.1(3)

C16

C10

179.6(4)

0.8(7)

C16

C17

C18

C19

0.8(7)

Ru1

52.6(4)

C16

C24

C23

177.2(4)

C25

C26

129.7(5)

C17

C16

C24

C20

-2.8(6)

C25

C27

-104.8(5)

C17

C16

C24

176.2(4)

-3.4(6)

C17

C18

C19

C20

-2.0(7)

Ru1

52.4(4)

C18

C19

C20

C21

179.7(5)

4.5(6)

C18

C19

C20

C24

0.8(7)

-173.4(4)

C19

C20

C21

C22

-180.0(5)

Ru1

55.5(4)

C19

C20

C24

C16

1.7(7)

123.4(5)

C19

C20

C24

-177.3(4)

C15

-54.1(5)

C20

C21

C22

C23

-1.7(8)

0.8(6)

C20

C24

C23

-3.8(6)

C25

-178.8(4)

C21

C20

C24

C16

-177.3(4)

Ru1

54.4(3)

C21

C20

C24

3.8(6)

-179.1(4)

C21

C22

C23

1.7(7)

C16

2.4(6)

C21

C22

C23

-177.1(5)

C15

C11

179.7(4)

C22

C23

C24

1.1(6)

C15

-2.5(6)

C24

C16

C17

C18

1.6(7)

C10

1.0(7)

C24

C20

C21

C22

-1.1(7)

C16

C17

127.1(5)

C25

-180.0(4)

C16

C24

-55.3(6)

C25

Ru1

-126.9(4)

C15

C14

-175.3(4)

C14

C15

174.9(4)

C15

C11

2.1(6)

C23

C24

180.0(4)

C15

179.9(3)

Ru1

-53.6(3)

C10

C11

-1.0(7)

Ru1

C25

126.8(4)

C16

C17

C18

179.3(4)

Ru1

50.9(3)

C16

C24

C20

179.5(4)

Ru1

-131.2(3)

C16

C24

-1.5(6)

Ru1

-53.1(4)

C16

C17

-51.4(6)

Ru1

C25

C26

39.4(6)

C16

C24

126.2(4)

Ru1

C25

C27

164.9(4)

C10

C11

C12

-178.8(4)

Ru1

-51.8(4)

C10

C11

C15

1.5(7)

Ru1

-55.8(4)

C10

C11

C12

C13

179.5(5)

Ru1

-50.9(3)

C10

C11

C15

-2.2(6)

Ru1

131.1(4)

C10

C11

C15

-179.8(4)

Ru1

-144.7(4)

C11

C12

C13

C14

-1.5(7)

Ru1

C15

37.8(6)

C11

C15

C14

2.5(6)

Table 8 Hydrogen Atom Coordinates (Å×10⁴) and Isotropic Displacement Parameters (Å²×10³) for 03847.
Atom	x	y	z	U(eq)
H1	967.21	3240.8	7486.48	49
H3	5638.65	4401.28	9246.26	63
H4	7538.18	5115.72	8288.8	64
H5	6119.82	4959.38	6918.27	58
H9	219.64	1599.46	4752.38	63
H10	563.73	3204.42	3957.91	68
H12	1743.9	5505.93	3841.55	72
H13	3291.06	7398.17	4451.33	76
H17	-1517.12	890.2	5917.89	67
H18	-2039.34	-859.04	6616.45	73
H19	443.59	-1297.49	7428.34	75
H21	4011.12	-726.53	7964.83	72
H22	6938.28	565.62	8002.63	74
H25	2671.81	3593.69	9647.48	66
H26A	446.36	4595.24	9125.42	94
H26B	-561.02	3391.32	9511.21	94
H26C	-716.44	3380.88	8552.53	94
H27A	725.7	1532.2	8501.51	111
H27B	714.4	1550.86	9452.34	111
H27C	2643.95	1640.07	9106.98	111
H5TA	6323.61	7647.92	7968.29	119
H5TB	5217.28	7727.76	7255.82	119
H28A	3722.88	-492.54	9482.62	97
H28B	3002.88	-1379.48	10143.94	97
H28C	2125.8	-257.19	9970.2	97
H6	146.34	-1498.34	9135.03	87

Table 8 Hydrogen Atom Coordinates (Å×10⁴) and Isotropic Displacement Parameters (Å²×10³) for 03847.

Atom

U(eq)

967.21

3240.8

7486.48

5638.65

4401.28

9246.26

7538.18

5115.72

8288.8

6119.82

4959.38

6918.27

219.64

1599.46

4752.38

H10

563.73

3204.42

3957.91

H12

1743.9

5505.93

3841.55

H13

3291.06

7398.17

4451.33

H17

-1517.12

890.2

5917.89

H18

-2039.34

-859.04

6616.45

H19

443.59

-1297.49

7428.34

H21

4011.12

-726.53

7964.83

H22

6938.28

565.62

8002.63

H25

2671.81

3593.69

9647.48

H26A

446.36

4595.24

9125.42

H26B

-561.02

3391.32

9511.21

H26C

-716.44

3380.88

8552.53

H27A

725.7

1532.2

8501.51

111

H27B

714.4

1550.86

9452.34

111

H27C

2643.95

1640.07

9106.98

111

H5TA

6323.61

7647.92

7968.29

119

H5TB

5217.28

7727.76

7255.82

119

H28A

3722.88

-492.54

9482.62

H28B

3002.88

-1379.48

10143.94

H28C

2125.8

-257.19

9970.2

146.34

-1498.34

9135.03

Table 9 Atomic Occupancy for 03847.
Atom	Occupancy	Atom	Occupancy	Atom	Occupancy
C28	0.5	H28A	0.5	H28B	0.5
H28C	0.5	O6	0.5	H6	0.5
O7W	0.25	O8W	0.75

Table 9 Atomic Occupancy for 03847.

Atom

Occupancy

Atom

Occupancy

Atom

Occupancy

C28

0.5

H28A

0.5

H28B

0.5

H28C

0.5

O7W

0.25

O8W

0.75

Table 1 Crystal data and structure refinement for 03847.
Identification code	03847
Empirical formula	C_27.5H₂₄Cl₂O_6.5Ru
Formula weight	630.44
Temperature/K	150.00(10)
Crystal system	triclinic
Space group	P-1
a/Å	7.4149(2)
b/Å	11.3669(3)
c/Å	16.8298(4)
α/°	93.443(2)
β/°	98.115(2)
γ/°	105.166(2)
Volume/Å³	1348.38(6)
Z	2
ρ_calcg/cm³	1.553
μ/mm^‑1	6.889
F(000)	638.0
Crystal size/mm³	0.155 × 0.037 × 0.032
Radiation	Cu Kα (λ = 1.54184)
2Θ range for data collection/°	5.332 to 136.476
Index ranges	-8 ≤ h ≤ 8, -12 ≤ k ≤ 13, -20 ≤ l ≤ 20
Reflections collected	26352
Independent reflections	4920 [R_int = 0.0466, R_sigma = 0.0308]
Data/restraints/parameters	4920/1/359
Goodness-of-fit on F²	1.046
Final R indexes [I>=2σ (I)]	R₁ = 0.0492, wR₂ = 0.1386
Final R indexes [all data]	R₁ = 0.0532, wR₂ = 0.1420
Largest diff. peak/hole / e Å^-3	1.30/-1.13