Cf_mnt_1

Table 1 Crystal data and structure refinement for Cf_mnt_1_0m.
Identification code	Cf_mnt_1_0m
Empirical formula	C₂₈H₁₈CfN₁₄Na₅S₈
Formula weight	1172.99
Temperature/K	100.00
Crystal system	monoclinic
Space group	P2₁/n
a/Å	13.6393(3)
b/Å	18.3172(4)
c/Å	17.3594(4)
α/°	90
β/°	92.4080(10)
γ/°	90
Volume/Å³	4333.13(17)
Z	4
ρ_calcg/cm³	1.798
μ/mm^‑1	2.432
F(000)	2260.0
Crystal size/mm³	0.2 × 0.1 × 0.1
Radiation	MoKα (λ = 0.71073)
2Θ range for data collection/°	4.336 to 90.692
Index ranges	-27 ≤ h ≤ 25, -36 ≤ k ≤ 36, -34 ≤ l ≤ 34
Reflections collected	153199
Independent reflections	36302 [R_int = 0.0511, R_sigma = 0.0395]
Data/restraints/parameters	36302/0/511
Goodness-of-fit on F²	1.108
Final R indexes [I>=2σ (I)]	R₁ = 0.0420, wR₂ = 0.0858
Final R indexes [all data]	R₁ = 0.0566, wR₂ = 0.0910
Largest diff. peak/hole / e Å^-3	5.79/-4.78

Table 2 Fractional Atomic Coordinates (×10⁴) and Equivalent Isotropic Displacement Parameters (Å²×10³) for Cf_mnt_1_0m. U_eq is defined as 1/3 of of the trace of the orthogonalised U_IJ tensor.
Atom	x	y	z	U(eq)
Cf1	1523.1(2)	1933.3(2)	7472.9(2)	10.32(1)
S8	10216.2(4)	1413.8(3)	6255.0(3)	13.52(7)
S4	2203.3(4)	545.0(3)	7001.0(3)	14.90(7)
S3	3132.1(4)	2179.8(3)	6555.1(3)	14.40(7)
S7	10760.6(4)	3135.6(3)	6562.7(3)	15.06(7)
S1	4207.0(4)	5740.9(3)	6631.3(3)	13.61(7)
S5	12706.1(4)	8333.3(3)	7100.1(3)	16.33(8)
S2	5075.0(4)	7465.0(3)	6699.5(3)	17.08(8)
S6	12078.5(6)	6767.2(4)	6305.2(4)	30.56(16)
Na3	6287.4(7)	1862.8(5)	4501.0(6)	17.57(16)
Na1	8309.9(7)	7661.2(6)	4715.0(6)	19.10(17)
Na2	7062.9(7)	4101.7(5)	4820.2(6)	18.44(16)
Na5	8378.6(9)	5390.0(6)	2993.3(6)	23.47(19)
Na4	9411.9(10)	10278.6(6)	7164.3(7)	27.4(2)
C6	3117.9(14)	686.6(10)	6352.3(11)	13.7(3)
N6	9618.6(17)	7373.4(14)	5622.2(14)	25.8(4)
C5	3499.6(14)	1355.3(11)	6175.5(11)	13.7(3)
N1	6194.9(16)	5061.0(12)	5443.8(13)	22.1(3)
N3	4915.1(18)	1494.8(13)	5243.8(15)	27.6(4)
N7	8361.5(18)	3829.6(12)	5769.9(14)	24.3(4)
C9	11565.5(14)	8173.9(11)	6654.8(11)	14.1(3)
C8	3452.3(16)	45.6(12)	5974.1(13)	17.3(3)
N8	7715.8(16)	1814.5(12)	5398.9(15)	24.2(4)
N2	7152.4(17)	7041.0(14)	5473.7(14)	26.0(4)
N4	3673.5(19)	-492.9(13)	5683.2(15)	26.5(4)
N5	10317.6(17)	9235.9(13)	6650.1(16)	27.5(4)
C14	9391.6(14)	2125.7(10)	6067.3(11)	13.5(3)
C7	4270.9(16)	1407.7(12)	5647.8(13)	18.5(3)
C10	11317.9(16)	7520.0(12)	6314.4(12)	16.9(3)
C2	5590.3(14)	6750.1(11)	6211.0(11)	14.7(3)
C13	9631.1(14)	2846.6(10)	6190.6(11)	13.3(3)
C12	10373.9(17)	7448.3(13)	5935.5(13)	19.2(3)
C1	5249.9(14)	6045.2(11)	6182.9(11)	14.0(3)
N10	8278(3)	5223.0(16)	4377.1(17)	36.0(6)
C15	8929.5(16)	3390.8(11)	5957.6(12)	16.8(3)
C16	8462.6(15)	1955.0(11)	5703.7(13)	16.7(3)
C3	5779.4(15)	5507.5(12)	5767.3(12)	16.3(3)
C4	6454.6(16)	6911.1(13)	5803.2(13)	19.1(3)
C11	10864.0(16)	8755.1(12)	6643.4(14)	18.6(3)
N9	5935(2)	3132.4(16)	5378.6(17)	33.5(5)
C17	5345(2)	3395.0(15)	5742.1(16)	29.0(5)
N12	8015(2)	8781.9(16)	5469.7(18)	35.1(5)
N11	9983(3)	5117(2)	2481(2)	45.1(7)
C21	8542(3)	5385.8(16)	4976(2)	35.2(6)
C18	4576(3)	3734.0(17)	6184(2)	35.5(7)
C24	8653(2)	10051.6(18)	5078(2)	34.2(6)
C23	8308(2)	9342.2(16)	5301.9(17)	27.1(5)
N14	7816(3)	10986(2)	7263(3)	53.7(9)
N13	8407(3)	9320(2)	7653(2)	52.3(9)
C19	10456(3)	5213(3)	1959(2)	46.0(9)
C22	8865(5)	5588(2)	5763(3)	62.0(15)
C27	7085(5)	11296(3)	7272(3)	60.4(13)
C20	11057(4)	5340(5)	1282(3)	78(2)
C25	7943(3)	8814(2)	7565(2)	44.5(8)
C28	6090(8)	11674(5)	7279(5)	105(3)
C26	7361(7)	8162(5)	7417(4)	105(3)

Table 2 Fractional Atomic Coordinates (×10⁴) and Equivalent Isotropic Displacement Parameters (Å²×10³) for Cf_mnt_1_0m. U_eq is defined as 1/3 of of the trace of the orthogonalised U_IJ tensor.

Atom

U(eq)

Cf1

1523.1(2)

1933.3(2)

7472.9(2)

10.32(1)

10216.2(4)

1413.8(3)

6255.0(3)

13.52(7)

2203.3(4)

545.0(3)

7001.0(3)

14.90(7)

3132.1(4)

2179.8(3)

6555.1(3)

14.40(7)

10760.6(4)

3135.6(3)

6562.7(3)

15.06(7)

4207.0(4)

5740.9(3)

6631.3(3)

13.61(7)

12706.1(4)

8333.3(3)

7100.1(3)

16.33(8)

5075.0(4)

7465.0(3)

6699.5(3)

17.08(8)

12078.5(6)

6767.2(4)

6305.2(4)

30.56(16)

Na3

6287.4(7)

1862.8(5)

4501.0(6)

17.57(16)

Na1

8309.9(7)

7661.2(6)

4715.0(6)

19.10(17)

Na2

7062.9(7)

4101.7(5)

4820.2(6)

18.44(16)

Na5

8378.6(9)

5390.0(6)

2993.3(6)

23.47(19)

Na4

9411.9(10)

10278.6(6)

7164.3(7)

27.4(2)

3117.9(14)

686.6(10)

6352.3(11)

13.7(3)

9618.6(17)

7373.4(14)

5622.2(14)

25.8(4)

3499.6(14)

1355.3(11)

6175.5(11)

13.7(3)

6194.9(16)

5061.0(12)

5443.8(13)

22.1(3)

4915.1(18)

1494.8(13)

5243.8(15)

27.6(4)

8361.5(18)

3829.6(12)

5769.9(14)

24.3(4)

11565.5(14)

8173.9(11)

6654.8(11)

14.1(3)

3452.3(16)

45.6(12)

5974.1(13)

17.3(3)

7715.8(16)

1814.5(12)

5398.9(15)

24.2(4)

7152.4(17)

7041.0(14)

5473.7(14)

26.0(4)

3673.5(19)

-492.9(13)

5683.2(15)

26.5(4)

10317.6(17)

9235.9(13)

6650.1(16)

27.5(4)

C14

9391.6(14)

2125.7(10)

6067.3(11)

13.5(3)

4270.9(16)

1407.7(12)

5647.8(13)

18.5(3)

C10

11317.9(16)

7520.0(12)

6314.4(12)

16.9(3)

5590.3(14)

6750.1(11)

6211.0(11)

14.7(3)

C13

9631.1(14)

2846.6(10)

6190.6(11)

13.3(3)

C12

10373.9(17)

7448.3(13)

5935.5(13)

19.2(3)

5249.9(14)

6045.2(11)

6182.9(11)

14.0(3)

N10

8278(3)

5223.0(16)

4377.1(17)

36.0(6)

C15

8929.5(16)

3390.8(11)

5957.6(12)

16.8(3)

C16

8462.6(15)

1955.0(11)

5703.7(13)

16.7(3)

5779.4(15)

5507.5(12)

5767.3(12)

16.3(3)

6454.6(16)

6911.1(13)

5803.2(13)

19.1(3)

C11

10864.0(16)

8755.1(12)

6643.4(14)

18.6(3)

5935(2)

3132.4(16)

5378.6(17)

33.5(5)

C17

5345(2)

3395.0(15)

5742.1(16)

29.0(5)

N12

8015(2)

8781.9(16)

5469.7(18)

35.1(5)

N11

9983(3)

5117(2)

2481(2)

45.1(7)

C21

8542(3)

5385.8(16)

4976(2)

35.2(6)

C18

4576(3)

3734.0(17)

6184(2)

35.5(7)

C24

8653(2)

10051.6(18)

5078(2)

34.2(6)

C23

8308(2)

9342.2(16)

5301.9(17)

27.1(5)

N14

7816(3)

10986(2)

7263(3)

53.7(9)

N13

8407(3)

9320(2)

7653(2)

52.3(9)

C19

10456(3)

5213(3)

1959(2)

46.0(9)

C22

8865(5)

5588(2)

5763(3)

62.0(15)

C27

7085(5)

11296(3)

7272(3)

60.4(13)

C20

11057(4)

5340(5)

1282(3)

78(2)

C25

7943(3)

8814(2)

7565(2)

44.5(8)

C28

6090(8)

11674(5)

7279(5)

105(3)

C26

7361(7)

8162(5)

7417(4)

105(3)

Table 3 Anisotropic Displacement Parameters (Å²×10³) for Cf_mnt_1_0m. The Anisotropic displacement factor exponent takes the form: -2π²[h²a*²U₁₁+2hka*b*U₁₂+…].
Atom	U₁₁	U₂₂	U₃₃	U₂₃	U₁₃	U₁₂
Cf1	10.47(2)	10.26(2)	10.31(2)	-0.30(2)	1.30(1)	-1.20(2)
S8	13.43(17)	10.36(15)	16.54(18)	-1.67(13)	-2.07(13)	0.35(13)
S4	15.20(18)	11.06(16)	18.83(19)	0.47(14)	5.57(15)	-0.07(13)
S3	13.68(17)	12.08(17)	17.77(18)	0.01(14)	4.43(14)	-1.78(13)
S7	15.48(18)	10.16(16)	19.22(19)	0.83(13)	-3.17(14)	-2.65(13)
S1	12.73(17)	13.47(17)	14.87(17)	-1.86(13)	3.64(13)	0.55(13)
S5	13.05(18)	12.77(17)	22.8(2)	3.86(15)	-3.74(15)	0.06(14)
S2	17.5(2)	14.10(18)	20.2(2)	-0.16(15)	7.12(16)	-1.10(15)
S6	36.0(3)	29.3(3)	25.0(3)	-15.7(2)	-15.9(2)	18.3(3)
Na3	13.6(4)	21.6(4)	17.6(4)	1.3(3)	1.2(3)	0.6(3)
Na1	14.1(4)	27.2(5)	15.9(4)	2.8(3)	0.8(3)	-1.3(3)
Na2	18.4(4)	17.8(4)	19.0(4)	-1.9(3)	-0.3(3)	4.1(3)
Na5	24.6(5)	24.0(5)	21.9(4)	-3.1(4)	1.6(4)	-1.8(4)
Na4	33.5(6)	20.5(5)	27.6(5)	3.0(4)	-4.1(4)	-5.9(4)
C6	13.3(7)	13.5(6)	14.4(6)	-0.7(5)	2.4(5)	0.6(5)
N6	22.8(9)	29.7(10)	24.2(9)	-1.6(7)	-7.5(7)	-1.2(8)
C5	11.8(6)	14.8(7)	14.6(6)	-0.5(5)	3.5(5)	-0.2(5)
N1	21.4(8)	22.0(8)	23.4(8)	-3.6(6)	7.6(6)	4.4(6)
N3	26.6(10)	24.6(9)	32.8(11)	-1.5(8)	15.9(8)	-0.3(8)
N7	25.6(9)	16.0(7)	30.6(10)	2.1(7)	-7.7(7)	4.3(6)
C9	12.3(6)	15.2(7)	14.7(6)	2.9(5)	-0.1(5)	1.5(5)
C8	17.2(8)	16.3(7)	18.9(8)	-1.9(6)	4.5(6)	0.5(6)
N8	19.0(8)	19.6(8)	33.2(10)	0.6(7)	-10.3(7)	-1.8(6)
N2	19.7(8)	31.2(11)	28.0(10)	1.1(8)	11.0(7)	-3.9(7)
N4	29.6(10)	19.6(8)	31.0(10)	-5.1(7)	10.4(8)	2.2(7)
N5	19.6(8)	20.5(8)	41.8(13)	-2.3(8)	-5.4(8)	4.3(7)
C14	13.1(6)	12.3(6)	15.1(6)	0.1(5)	-1.6(5)	0.1(5)
C7	17.7(8)	18.0(8)	20.2(8)	-1.2(6)	6.8(6)	-0.9(6)
C10	16.3(7)	19.8(8)	14.1(7)	-3.0(6)	-3.3(5)	4.1(6)
C2	12.5(7)	16.5(7)	15.3(7)	1.0(5)	3.7(5)	0.6(5)
C13	14.0(7)	11.1(6)	14.7(6)	0.6(5)	-1.4(5)	0.6(5)
C12	18.7(8)	21.1(8)	17.5(8)	-1.2(6)	-4.2(6)	1.1(7)
C1	12.5(6)	16.0(7)	13.7(6)	0.0(5)	3.4(5)	2.0(5)
N10	48.8(16)	27.2(11)	32.6(12)	4.4(9)	9.4(11)	-6.2(11)
C15	18.8(8)	12.3(7)	19.0(8)	0.6(6)	-3.6(6)	0.7(6)
C16	15.2(7)	13.4(7)	21.0(8)	0.8(6)	-3.9(6)	-0.3(6)
C3	15.2(7)	18.3(8)	15.6(7)	-1.2(6)	4.7(6)	2.0(6)
C4	16.6(8)	21.3(8)	19.8(8)	1.1(7)	5.6(6)	-0.6(7)
C11	14.6(7)	17.9(8)	23.0(9)	1.6(6)	-2.5(6)	0.4(6)
N9	34.0(13)	32.4(12)	33.7(12)	6.0(9)	-0.7(10)	-6.1(10)
C17	41.0(15)	20.3(10)	25.1(11)	3.8(8)	-3.9(10)	-9.5(10)
N12	39.4(14)	30.6(12)	35.1(13)	-3.0(10)	0.3(11)	2.6(10)
N11	38.0(16)	58(2)	39.4(16)	-4.1(14)	1.8(12)	1.4(14)
C21	40.9(16)	18.2(10)	46.3(17)	4.5(10)	-0.2(13)	-4.7(10)
C18	51.6(19)	21.9(11)	33.9(14)	-1.2(10)	10.8(13)	-11.6(12)
C24	30.0(13)	29.5(13)	42.4(16)	-7.7(11)	-7.7(11)	-1.5(10)
C23	23.9(11)	29.6(12)	27.6(11)	-10.0(9)	-2.9(8)	4.5(9)
N14	51(2)	54(2)	56(2)	7.6(17)	1.1(17)	5.4(17)
N13	56(2)	47(2)	54(2)	1.0(16)	9.3(17)	-20.2(17)
C19	32.0(16)	68(3)	38.2(18)	5.2(17)	-1.6(13)	0.1(16)
C22	90(4)	27.7(16)	65(3)	-7.0(17)	-40(3)	2.2(19)
C27	73(3)	60(3)	48(2)	9(2)	3(2)	18(3)
C20	34(2)	152(7)	50(3)	43(3)	7.8(18)	0(3)
C25	48(2)	47(2)	39.5(18)	0.1(15)	6.7(15)	-15.9(16)
C28	139(8)	90(5)	85(5)	0(4)	-6(5)	72(6)
C26	130(7)	120(6)	67(4)	-36(4)	32(4)	-91(6)

Table 3 Anisotropic Displacement Parameters (Å²×10³) for Cf_mnt_1_0m. The Anisotropic displacement factor exponent takes the form: -2π²[h²a*²U₁₁+2hka*b*U₁₂+…].

Atom

U₁₁

U₂₂

U₃₃

U₂₃

U₁₃

U₁₂

Cf1

10.47(2)

10.26(2)

10.31(2)

-0.30(2)

1.30(1)

-1.20(2)

13.43(17)

10.36(15)

16.54(18)

-1.67(13)

-2.07(13)

0.35(13)

15.20(18)

11.06(16)

18.83(19)

0.47(14)

5.57(15)

-0.07(13)

13.68(17)

12.08(17)

17.77(18)

0.01(14)

4.43(14)

-1.78(13)

15.48(18)

10.16(16)

19.22(19)

0.83(13)

-3.17(14)

-2.65(13)

12.73(17)

13.47(17)

14.87(17)

-1.86(13)

3.64(13)

0.55(13)

13.05(18)

12.77(17)

22.8(2)

3.86(15)

-3.74(15)

0.06(14)

17.5(2)

14.10(18)

20.2(2)

-0.16(15)

7.12(16)

-1.10(15)

36.0(3)

29.3(3)

25.0(3)

-15.7(2)

-15.9(2)

18.3(3)

Na3

13.6(4)

21.6(4)

17.6(4)

1.3(3)

1.2(3)

0.6(3)

Na1

14.1(4)

27.2(5)

15.9(4)

2.8(3)

0.8(3)

-1.3(3)

Na2

18.4(4)

17.8(4)

19.0(4)

-1.9(3)

-0.3(3)

4.1(3)

Na5

24.6(5)

24.0(5)

21.9(4)

-3.1(4)

1.6(4)

-1.8(4)

Na4

33.5(6)

20.5(5)

27.6(5)

3.0(4)

-4.1(4)

-5.9(4)

13.3(7)

13.5(6)

14.4(6)

-0.7(5)

2.4(5)

0.6(5)

22.8(9)

29.7(10)

24.2(9)

-1.6(7)

-7.5(7)

-1.2(8)

11.8(6)

14.8(7)

14.6(6)

-0.5(5)

3.5(5)

-0.2(5)

21.4(8)

22.0(8)

23.4(8)

-3.6(6)

7.6(6)

4.4(6)

26.6(10)

24.6(9)

32.8(11)

-1.5(8)

15.9(8)

-0.3(8)

25.6(9)

16.0(7)

30.6(10)

2.1(7)

-7.7(7)

4.3(6)

12.3(6)

15.2(7)

14.7(6)

2.9(5)

-0.1(5)

1.5(5)

17.2(8)

16.3(7)

18.9(8)

-1.9(6)

4.5(6)

0.5(6)

19.0(8)

19.6(8)

33.2(10)

0.6(7)

-10.3(7)

-1.8(6)

19.7(8)

31.2(11)

28.0(10)

1.1(8)

11.0(7)

-3.9(7)

29.6(10)

19.6(8)

31.0(10)

-5.1(7)

10.4(8)

2.2(7)

19.6(8)

20.5(8)

41.8(13)

-2.3(8)

-5.4(8)

4.3(7)

C14

13.1(6)

12.3(6)

15.1(6)

0.1(5)

-1.6(5)

0.1(5)

17.7(8)

18.0(8)

20.2(8)

-1.2(6)

6.8(6)

-0.9(6)

C10

16.3(7)

19.8(8)

14.1(7)

-3.0(6)

-3.3(5)

4.1(6)

12.5(7)

16.5(7)

15.3(7)

1.0(5)

3.7(5)

0.6(5)

C13

14.0(7)

11.1(6)

14.7(6)

0.6(5)

-1.4(5)

0.6(5)

C12

18.7(8)

21.1(8)

17.5(8)

-1.2(6)

-4.2(6)

1.1(7)

12.5(6)

16.0(7)

13.7(6)

0.0(5)

3.4(5)

2.0(5)

N10

48.8(16)

27.2(11)

32.6(12)

4.4(9)

9.4(11)

-6.2(11)

C15

18.8(8)

12.3(7)

19.0(8)

0.6(6)

-3.6(6)

0.7(6)

C16

15.2(7)

13.4(7)

21.0(8)

0.8(6)

-3.9(6)

-0.3(6)

15.2(7)

18.3(8)

15.6(7)

-1.2(6)

4.7(6)

2.0(6)

16.6(8)

21.3(8)

19.8(8)

1.1(7)

5.6(6)

-0.6(7)

C11

14.6(7)

17.9(8)

23.0(9)

1.6(6)

-2.5(6)

0.4(6)

34.0(13)

32.4(12)

33.7(12)

6.0(9)

-0.7(10)

-6.1(10)

C17

41.0(15)

20.3(10)

25.1(11)

3.8(8)

-3.9(10)

-9.5(10)

N12

39.4(14)

30.6(12)

35.1(13)

-3.0(10)

0.3(11)

2.6(10)

N11

38.0(16)

58(2)

39.4(16)

-4.1(14)

1.8(12)

1.4(14)

C21

40.9(16)

18.2(10)

46.3(17)

4.5(10)

-0.2(13)

-4.7(10)

C18

51.6(19)

21.9(11)

33.9(14)

-1.2(10)

10.8(13)

-11.6(12)

C24

30.0(13)

29.5(13)

42.4(16)

-7.7(11)

-1.5(10)

C23

23.9(11)

29.6(12)

27.6(11)

-10.0(9)

-2.9(8)

4.5(9)

N14

51(2)

54(2)

56(2)

7.6(17)

1.1(17)

5.4(17)

N13

56(2)

47(2)

54(2)

1.0(16)

9.3(17)

-20.2(17)

C19

32.0(16)

68(3)

38.2(18)

5.2(17)

-1.6(13)

0.1(16)

C22

90(4)

27.7(16)

65(3)

-7.0(17)

-40(3)

2.2(19)

C27

73(3)

60(3)

48(2)

9(2)

3(2)

18(3)

C20

34(2)

152(7)

50(3)

43(3)

7.8(18)

0(3)

C25

48(2)

47(2)

39.5(18)

0.1(15)

6.7(15)

-15.9(16)

C28

139(8)

90(5)

85(5)

0(4)

-6(5)

72(6)

C26

130(7)

120(6)

67(4)

-36(4)

32(4)

-91(6)

Table 4 Bond Lengths for Cf_mnt_1_0m.
Atom	Atom	Length/Å	Atom	Atom	Length/Å
Cf1	S8¹	2.8698(5)	Na2	N9	2.566(3)
Cf1	S4	2.8394(5)	Na2	C21	3.104(3)
Cf1	S3	2.8021(5)	Na5	N10	2.431(3)
Cf1	S7¹	2.8793(5)	Na5	N11	2.448(4)
Cf1	S1²	2.8828(5)	Na4	N5	2.462(3)
Cf1	S5³	2.8577(5)	Na4	N14	2.545(5)
Cf1	S2²	2.8332(5)	Na4	N13	2.404(4)
Cf1	S6³	2.8089(6)	C6	C5	1.371(3)
Cf1	Na1⁴	3.8861(10)	C6	C8	1.429(3)
S8	Na1⁵	3.1674(11)	N6	C12	1.153(3)
S8	Na4⁶	2.8572(13)	C5	C7	1.427(3)
S8	C14	1.744(2)	N1	C3	1.154(3)
S4	Na5⁷	2.8703(12)	N3	C7	1.158(3)
S4	C6	1.735(2)	N7	C15	1.154(3)
S3	Na1⁴	2.9070(11)	C9	C10	1.371(3)
S3	C5	1.730(2)	C9	C11	1.431(3)
S7	Na1⁵	2.9821(12)	C8	N4	1.154(3)
S7	Na5⁵	3.0315(12)	N8	C16	1.157(3)
S7	C13	1.728(2)	N2	C4	1.156(3)
S1	Na2⁴	3.0108(11)	N5	C11	1.154(3)
S1	Na4³	2.8820(13)	C14	C13	1.375(3)
S1	C1	1.741(2)	C14	C16	1.426(3)
S5	Na3⁵	3.1717(12)	C10	C12	1.427(3)
S5	Na5⁸	2.9317(13)	C2	C1	1.372(3)
S5	C9	1.733(2)	C2	C4	1.431(3)
S2	Na3⁴	2.9979(11)	C13	C15	1.428(3)
S2	C2	1.726(2)	C1	C3	1.434(3)
S6	Na2⁵	2.8130(12)	N10	C21	1.127(5)
S6	C10	1.726(2)	N9	C17	1.149(5)
Na3	N3	2.413(2)	C17	C18	1.463(5)
Na3	N8	2.445(2)	N12	C23	1.143(4)
Na3	N4⁹	2.530(2)	N11	C19	1.149(6)
Na3	N9	2.832(3)	C21	C22	1.465(6)
Na1	N6	2.389(2)	C24	C23	1.441(5)
Na1	N2	2.386(2)	N14	C27	1.148(7)
Na1	N12	2.477(3)	N13	C25	1.129(5)
Na2	N1	2.402(2)	C19	C20	1.479(6)
Na2	N7	2.420(2)	C27	C28	1.525(10)
Na2	N10	2.768(3)	C25	C26	1.451(7)

Table 4 Bond Lengths for Cf_mnt_1_0m.

Atom

Length/Å

Atom

Length/Å

Cf1

S8¹

2.8698(5)

Na2

2.566(3)

Cf1

2.8394(5)

Na2

C21

3.104(3)

Cf1

2.8021(5)

Na5

N10

2.431(3)

Cf1

S7¹

2.8793(5)

Na5

N11

2.448(4)

Cf1

S1²

2.8828(5)

Na4

2.462(3)

Cf1

S5³

2.8577(5)

Na4

N14

2.545(5)

Cf1

S2²

2.8332(5)

Na4

N13

2.404(4)

Cf1

S6³

2.8089(6)

1.371(3)

Cf1

Na1⁴

3.8861(10)

1.429(3)

Na1⁵

3.1674(11)

C12

1.153(3)

Na4⁶

2.8572(13)

1.427(3)

C14

1.744(2)

1.154(3)

Na5⁷

2.8703(12)

1.158(3)

1.735(2)

C15

1.154(3)

Na1⁴

2.9070(11)

C10

1.371(3)

1.730(2)

C11

1.431(3)

Na1⁵

2.9821(12)

1.154(3)

Na5⁵

3.0315(12)

C16

1.157(3)

C13

1.728(2)

1.156(3)

Na2⁴

3.0108(11)

C11

1.154(3)

Na4³

2.8820(13)

C14

C13

1.375(3)

1.741(2)

C14

C16

1.426(3)

Na3⁵

3.1717(12)

C10

C12

1.427(3)

Na5⁸

2.9317(13)

1.372(3)

1.733(2)

1.431(3)

Na3⁴

2.9979(11)

C13

C15

1.428(3)

1.726(2)

1.434(3)

Na2⁵

2.8130(12)

N10

C21

1.127(5)

C10

1.726(2)

C17

1.149(5)

Na3

2.413(2)

C17

C18

1.463(5)

Na3

2.445(2)

N12

C23

1.143(4)

Na3

N4⁹

2.530(2)

N11

C19

1.149(6)

Na3

2.832(3)

C21

C22

1.465(6)

Na1

2.389(2)

C24

C23

1.441(5)

Na1

2.386(2)

N14

C27

1.148(7)

Na1

N12

2.477(3)

N13

C25

1.129(5)

Na2

2.402(2)

C19

C20

1.479(6)

Na2

2.420(2)

C27

C28

1.525(10)

Na2

N10

2.768(3)

C25

C26

1.451(7)

¹-1+X,+Y,+Z; ²1/2-X,-1/2+Y,3/2-Z; ³3/2-X,-1/2+Y,3/2-Z; ⁴1-X,1-Y,1-Z; ⁵2-X,1-Y,1-Z; ⁶+X,-1+Y,+Z; ⁷-1/2+X,1/2-Y,1/2+Z; ⁸1/2+X,3/2-Y,1/2+Z; ⁹1-X,-Y,1-Z

Table 5 Bond Angles for Cf_mnt_1_0m.
Atom	Atom	Atom	Angle/˚	Atom	Atom	Atom	Angle/˚
S8¹	Cf1	S7¹	69.544(14)	N12	Na1	Cf1³	112.08(8)
S8¹	Cf1	S1²	85.883(14)	N12	Na1	S8⁶	87.64(8)
S8¹	Cf1	Na1³	53.380(18)	N12	Na1	S3³	101.43(8)
S4	Cf1	S8¹	71.992(15)	N12	Na1	S7⁶	151.94(9)
S4	Cf1	S7¹	129.910(15)	S1³	Na2	C21	110.46(8)
S4	Cf1	S1²	66.520(14)	S6⁶	Na2	S1³	73.42(3)
S4	Cf1	S5⁴	139.243(15)	S6⁶	Na2	C21	101.61(8)
S4	Cf1	Na1³	81.72(2)	N1	Na2	S1³	91.72(6)
S3	Cf1	S8¹	96.414(15)	N1	Na2	S6⁶	162.63(7)
S3	Cf1	S4	72.972(14)	N1	Na2	N7	101.78(9)
S3	Cf1	S7¹	80.689(15)	N1	Na2	N10	83.94(9)
S3	Cf1	S1²	136.500(14)	N1	Na2	N9	91.22(10)
S3	Cf1	S5⁴	73.408(15)	N1	Na2	C21	74.76(9)
S3	Cf1	S2²	150.517(15)	N7	Na2	S1³	165.59(7)
S3	Cf1	S6⁴	85.62(2)	N7	Na2	S6⁶	92.43(7)
S3	Cf1	Na1³	48.247(18)	N7	Na2	N10	84.99(10)
S7¹	Cf1	S1²	138.634(15)	N7	Na2	N9	91.91(10)
S7¹	Cf1	Na1³	49.62(2)	N7	Na2	C21	69.03(9)
S1²	Cf1	Na1³	135.058(19)	N10	Na2	S1³	91.51(8)
S5⁴	Cf1	S8¹	134.350(15)	N10	Na2	S6⁶	87.44(7)
S5⁴	Cf1	S7¹	64.938(14)	N10	Na2	C21	21.15(9)
S5⁴	Cf1	S1²	132.193(15)	N9	Na2	S1³	92.84(7)
S5⁴	Cf1	Na1³	92.63(2)	N9	Na2	S6⁶	98.31(8)
S2²	Cf1	S8¹	91.158(16)	N9	Na2	N10	173.59(10)
S2²	Cf1	S4	136.204(15)	N9	Na2	C21	152.80(11)
S2²	Cf1	S7¹	75.372(16)	S4¹³	Na5	S7⁶	152.22(5)
S2²	Cf1	S1²	72.320(15)	S4¹³	Na5	S5¹⁴	90.23(4)
S2²	Cf1	S5⁴	80.936(16)	S5¹⁴	Na5	S7⁶	62.17(3)
S2²	Cf1	Na1³	120.518(19)	N10	Na5	S4¹³	117.68(8)
S6⁴	Cf1	S8¹	154.351(19)	N10	Na5	S7⁶	84.16(8)
S6⁴	Cf1	S4	84.33(2)	N10	Na5	S5¹⁴	126.40(9)
S6⁴	Cf1	S7¹	135.674(18)	N10	Na5	N11	114.94(13)
S6⁴	Cf1	S1²	75.499(16)	N11	Na5	S4¹³	98.36(10)
S6⁴	Cf1	S5⁴	70.762(18)	N11	Na5	S7⁶	86.10(10)
S6⁴	Cf1	S2²	99.60(2)	N11	Na5	S5¹⁴	103.63(10)
S6⁴	Cf1	Na1³	133.86(2)	S8¹⁵	Na4	S1¹⁰	86.13(4)
Cf1⁵	S8	Na1⁶	79.97(2)	N5	Na4	S8¹⁵	98.87(8)
Na4⁷	S8	Cf1⁵	94.32(3)	N5	Na4	S1¹⁰	99.69(7)
Na4⁷	S8	Na1⁶	161.80(4)	N5	Na4	N14	149.63(13)
C14	S8	Cf1⁵	105.39(7)	N14	Na4	S8¹⁵	90.90(11)
C14	S8	Na1⁶	85.37(7)	N14	Na4	S1¹⁰	109.66(11)
C14	S8	Na4⁷	112.82(7)	N13	Na4	S8¹⁵	164.66(12)
Cf1	S4	Na5⁸	122.84(3)	N13	Na4	S1¹⁰	108.87(11)
C6	S4	Cf1	107.82(7)	N13	Na4	N5	82.15(13)
C6	S4	Na5⁸	94.59(7)	N13	Na4	N14	81.17(16)
Cf1	S3	Na1³	85.77(2)	C5	C6	S4	124.69(15)
C5	S3	Cf1	108.79(7)	C5	C6	C8	119.98(18)
C5	S3	Na1³	89.78(7)	C8	C6	S4	115.30(15)
Cf1⁵	S7	Na1⁶	83.04(2)	C12	N6	Na1	155.9(2)
Cf1⁵	S7	Na5⁶	114.51(3)	C6	C5	S3	125.16(14)
Na1⁶	S7	Na5⁶	116.93(3)	C6	C5	C7	120.07(18)
C13	S7	Cf1⁵	105.46(6)	C7	C5	S3	114.77(15)
C13	S7	Na1⁶	88.41(7)	C3	N1	Na2	177.6(2)
C13	S7	Na5⁶	134.23(7)	C7	N3	Na3	170.9(2)
Cf1⁹	S1	Na2³	100.33(2)	C15	N7	Na2	143.06(19)
Na4⁴	S1	Cf1⁹	93.52(3)	C10	C9	S5	122.67(15)
Na4⁴	S1	Na2³	166.11(3)	C10	C9	C11	119.43(18)
C1	S1	Cf1⁹	107.81(7)	C11	C9	S5	117.91(16)
C1	S1	Na2³	92.71(7)	N4	C8	C6	175.9(2)
C1	S1	Na4⁴	84.09(7)	C16	N8	Na3	161.1(2)
Cf1¹⁰	S5	Na3⁶	87.57(2)	C4	N2	Na1	161.6(2)
Cf1¹⁰	S5	Na5¹¹	118.37(3)	C8	N4	Na3¹²	155.5(2)
Na5¹¹	S5	Na3⁶	114.61(3)	C11	N5	Na4	158.4(2)
C9	S5	Cf1¹⁰	106.14(7)	C13	C14	S8	122.82(15)
C9	S5	Na3⁶	90.20(7)	C13	C14	C16	118.70(17)
C9	S5	Na5¹¹	128.72(7)	C16	C14	S8	118.21(15)
Cf1⁹	S2	Na3³	91.49(2)	N3	C7	C5	175.3(3)
C2	S2	Cf1⁹	109.04(7)	C9	C10	S6	124.36(16)
C2	S2	Na3³	102.91(7)	C9	C10	C12	118.69(19)
Cf1¹⁰	S6	Na2⁶	107.24(3)	C12	C10	S6	116.94(17)
C10	S6	Cf1¹⁰	107.21(7)	C1	C2	S2	125.96(15)
C10	S6	Na2⁶	136.58(8)	C1	C2	C4	117.44(19)
S2³	Na3	S5⁶	73.49(3)	C4	C2	S2	116.59(16)
N3	Na3	S5⁶	144.16(8)	C14	C13	S7	123.68(15)
N3	Na3	S2³	90.81(7)	C14	C13	C15	118.31(17)
N3	Na3	N8	105.33(10)	C15	C13	S7	117.90(15)
N3	Na3	N4¹²	79.13(8)	N6	C12	C10	178.3(3)
N3	Na3	N9	77.82(9)	C2	C1	S1	124.52(15)
N8	Na3	S5⁶	101.07(7)	C2	C1	C3	119.17(18)
N8	Na3	S2³	155.79(7)	C3	C1	S1	116.30(15)
N8	Na3	N4¹²	91.39(9)	Na5	N10	Na2	115.30(12)
N8	Na3	N9	80.52(9)	C21	N10	Na2	96.4(2)
N4¹²	Na3	S5⁶	76.39(6)	C21	N10	Na5	148.2(3)
N4¹²	Na3	S2³	109.59(7)	N7	C15	C13	179.9(3)
N4¹²	Na3	N9	152.52(9)	N8	C16	C14	179.0(3)
N9	Na3	S5⁶	130.83(7)	N1	C3	C1	178.3(2)
N9	Na3	S2³	85.55(7)	N2	C4	C2	180.0(4)
S8⁶	Na1	Cf1³	46.651(16)	N5	C11	C9	177.8(3)
S3³	Na1	Cf1³	45.979(17)	Na2	N9	Na3	104.30(11)
S3³	Na1	S8⁶	88.13(3)	C17	N9	Na3	141.1(2)
S3³	Na1	S7⁶	77.30(3)	C17	N9	Na2	111.3(2)
S7⁶	Na1	Cf1³	47.347(17)	N9	C17	C18	178.3(3)
S7⁶	Na1	S8⁶	64.36(2)	C23	N12	Na1	122.9(2)
N6	Na1	Cf1³	127.85(7)	C19	N11	Na5	142.7(3)
N6	Na1	S8⁶	89.72(7)	N10	C21	Na2	62.4(2)
N6	Na1	S3³	170.07(8)	N10	C21	C22	178.5(5)
N6	Na1	S7⁶	93.04(7)	C22	C21	Na2	116.2(3)
N6	Na1	N12	88.16(10)	N12	C23	C24	178.5(3)
N2	Na1	Cf1³	134.25(7)	C27	N14	Na4	176.8(4)
N2	Na1	S8⁶	176.09(8)	C25	N13	Na4	151.2(4)
N2	Na1	S3³	91.38(7)	N11	C19	C20	179.5(5)
N2	Na1	S7⁶	119.30(7)	N14	C27	C28	177.3(8)
N2	Na1	N6	91.40(10)	N13	C25	C26	177.5(5)
N2	Na1	N12	88.66(10)

Table 5 Bond Angles for Cf_mnt_1_0m.

Atom

Angle/˚

Atom

Angle/˚

S8¹

Cf1

S7¹

69.544(14)

N12

Na1

Cf1³

112.08(8)

S8¹

Cf1

S1²

85.883(14)

N12

Na1

S8⁶

87.64(8)

S8¹

Cf1

Na1³

53.380(18)

N12

Na1

S3³

101.43(8)

Cf1

S8¹

71.992(15)

N12

Na1

S7⁶

151.94(9)

Cf1

S7¹

129.910(15)

S1³

Na2

C21

110.46(8)

Cf1

S1²

66.520(14)

S6⁶

Na2

S1³

73.42(3)

Cf1

S5⁴

139.243(15)

S6⁶

Na2

C21

101.61(8)

Cf1

Na1³

81.72(2)

Na2

S1³

91.72(6)

Cf1

S8¹

96.414(15)

Na2

S6⁶

162.63(7)

Cf1

72.972(14)

Na2

101.78(9)

Cf1

S7¹

80.689(15)

Na2

N10

83.94(9)

Cf1

S1²

136.500(14)

Na2

91.22(10)

Cf1

S5⁴

73.408(15)

Na2

C21

74.76(9)

Cf1

S2²

150.517(15)

Na2

S1³

165.59(7)

Cf1

S6⁴

85.62(2)

Na2

S6⁶

92.43(7)

Cf1

Na1³

48.247(18)

Na2

N10

84.99(10)

S7¹

Cf1

S1²

138.634(15)

Na2

91.91(10)

S7¹

Cf1

Na1³

49.62(2)

Na2

C21

69.03(9)

S1²

Cf1

Na1³

135.058(19)

N10

Na2

S1³

91.51(8)

S5⁴

Cf1

S8¹

134.350(15)

N10

Na2

S6⁶

87.44(7)

S5⁴

Cf1

S7¹

64.938(14)

N10

Na2

C21

21.15(9)

S5⁴

Cf1

S1²

132.193(15)

Na2

S1³

92.84(7)

S5⁴

Cf1

Na1³

92.63(2)

Na2

S6⁶

98.31(8)

S2²

Cf1

S8¹

91.158(16)

Na2

N10

173.59(10)

S2²

Cf1

136.204(15)

Na2

C21

152.80(11)

S2²

Cf1

S7¹

75.372(16)

S4¹³

Na5

S7⁶

152.22(5)

S2²

Cf1

S1²

72.320(15)

S4¹³

Na5

S5¹⁴

90.23(4)

S2²

Cf1

S5⁴

80.936(16)

S5¹⁴

Na5

S7⁶

62.17(3)

S2²

Cf1

Na1³

120.518(19)

N10

Na5

S4¹³

117.68(8)

S6⁴

Cf1

S8¹

154.351(19)

N10

Na5

S7⁶

84.16(8)

S6⁴

Cf1

84.33(2)

N10

Na5

S5¹⁴

126.40(9)

S6⁴

Cf1

S7¹

135.674(18)

N10

Na5

N11

114.94(13)

S6⁴

Cf1

S1²

75.499(16)

N11

Na5

S4¹³

98.36(10)

S6⁴

Cf1

S5⁴

70.762(18)

N11

Na5

S7⁶

86.10(10)

S6⁴

Cf1

S2²

99.60(2)

N11

Na5

S5¹⁴

103.63(10)

S6⁴

Cf1

Na1³

133.86(2)

S8¹⁵

Na4

S1¹⁰

86.13(4)

Cf1⁵

Na1⁶

79.97(2)

Na4

S8¹⁵

98.87(8)

Na4⁷

Cf1⁵

94.32(3)

Na4

S1¹⁰

99.69(7)

Na4⁷

Na1⁶

161.80(4)

Na4

N14

149.63(13)

C14

Cf1⁵

105.39(7)

N14

Na4

S8¹⁵

90.90(11)

C14

Na1⁶

85.37(7)

N14

Na4

S1¹⁰

109.66(11)

C14

Na4⁷

112.82(7)

N13

Na4

S8¹⁵

164.66(12)

Cf1

Na5⁸

122.84(3)

N13

Na4

S1¹⁰

108.87(11)

Cf1

107.82(7)

N13

Na4

82.15(13)

Na5⁸

94.59(7)

N13

Na4

N14

81.17(16)

Cf1

Na1³

85.77(2)

124.69(15)

Cf1

108.79(7)

119.98(18)

Na1³

89.78(7)

115.30(15)

Cf1⁵

Na1⁶

83.04(2)

C12

Na1

155.9(2)

Cf1⁵

Na5⁶

114.51(3)

125.16(14)

Na1⁶

Na5⁶

116.93(3)

120.07(18)

C13

Cf1⁵

105.46(6)

114.77(15)

C13

Na1⁶

88.41(7)

Na2

177.6(2)

C13

Na5⁶

134.23(7)

Na3

170.9(2)

Cf1⁹

Na2³

100.33(2)

C15

Na2

143.06(19)

Na4⁴

Cf1⁹

93.52(3)

C10

122.67(15)

Na4⁴

Na2³

166.11(3)

C10

C11

119.43(18)

Cf1⁹

107.81(7)

C11

117.91(16)

Na2³

92.71(7)

175.9(2)

Na4⁴

84.09(7)

C16

Na3

161.1(2)

Cf1¹⁰

Na3⁶

87.57(2)

Na1

161.6(2)

Cf1¹⁰

Na5¹¹

118.37(3)

Na3¹²

155.5(2)

Na5¹¹

Na3⁶

114.61(3)

C11

Na4

158.4(2)

Cf1¹⁰

106.14(7)

C13

C14

122.82(15)

Na3⁶

90.20(7)

C13

C14

C16

118.70(17)

Na5¹¹

128.72(7)

C16

C14

118.21(15)

Cf1⁹

Na3³

91.49(2)

175.3(3)

Cf1⁹

109.04(7)

C10

124.36(16)

Na3³

102.91(7)

C10

C12

118.69(19)

Cf1¹⁰

Na2⁶

107.24(3)

C12

C10

116.94(17)

C10

Cf1¹⁰

107.21(7)

125.96(15)

C10

Na2⁶

136.58(8)

117.44(19)

S2³

Na3

S5⁶

73.49(3)

116.59(16)

Na3

S5⁶

144.16(8)

C14

C13

123.68(15)

Na3

S2³

90.81(7)

C14

C13

C15

118.31(17)

Na3

105.33(10)

C15

C13

117.90(15)

Na3

N4¹²

79.13(8)

C12

C10

178.3(3)

Na3

77.82(9)

124.52(15)

Na3

S5⁶

101.07(7)

119.17(18)

Na3

S2³

155.79(7)

116.30(15)

Na3

N4¹²

91.39(9)

Na5

N10

Na2

115.30(12)

Na3

80.52(9)

C21

N10

Na2

96.4(2)

N4¹²

Na3

S5⁶

76.39(6)

C21

N10

Na5

148.2(3)

N4¹²

Na3

S2³

109.59(7)

C15

C13

179.9(3)

N4¹²

Na3

152.52(9)

C16

C14

179.0(3)

Na3

S5⁶

130.83(7)

178.3(2)

Na3

S2³

85.55(7)

180.0(4)

S8⁶

Na1

Cf1³

46.651(16)

C11

177.8(3)

S3³

Na1

Cf1³

45.979(17)

Na2

Na3

104.30(11)

S3³

Na1

S8⁶

88.13(3)

C17

Na3

141.1(2)

S3³

Na1

S7⁶

77.30(3)

C17

Na2

111.3(2)

S7⁶

Na1

Cf1³

47.347(17)

C17

C18

178.3(3)

S7⁶

Na1

S8⁶

64.36(2)

C23

N12

Na1

122.9(2)

Na1

Cf1³

127.85(7)

C19

N11

Na5

142.7(3)

Na1

S8⁶

89.72(7)

N10

C21

Na2

62.4(2)

Na1

S3³

170.07(8)

N10

C21

C22

178.5(5)

Na1

S7⁶

93.04(7)

C22

C21

Na2

116.2(3)

Na1

N12

88.16(10)

N12

C23

C24

178.5(3)

Na1

Cf1³

134.25(7)

C27

N14

Na4

176.8(4)

Na1

S8⁶

176.09(8)

C25

N13

Na4

151.2(4)

Na1

S3³

91.38(7)

N11

C19

C20

179.5(5)

Na1

S7⁶

119.30(7)

N14

C27

C28

177.3(8)

Na1

91.40(10)

N13

C25

C26

177.5(5)

Na1

N12

88.66(10)

¹-1+X,+Y,+Z; ²1/2-X,-1/2+Y,3/2-Z; ³1-X,1-Y,1-Z; ⁴3/2-X,-1/2+Y,3/2-Z; ⁵1+X,+Y,+Z; ⁶2-X,1-Y,1-Z; ⁷+X,-1+Y,+Z; ⁸-1/2+X,1/2-Y,1/2+Z; ⁹1/2-X,1/2+Y,3/2-Z; ¹⁰3/2-X,1/2+Y,3/2-Z; ¹¹1/2+X,3/2-Y,1/2+Z; ¹²1-X,-Y,1-Z; ¹³1/2+X,1/2-Y,-1/2+Z; ¹⁴-1/2+X,3/2-Y,-1/2+Z; ¹⁵+X,1+Y,+Z

Table 6 Torsion Angles for Cf_mnt_1_0m.
A	B	C	D	Angle/˚	A	B	C	D	Angle/˚
Cf1¹	S8	C14	C13	28.33(19)	Na1⁴	S8	C14	C16	124.06(17)
Cf1¹	S8	C14	C16	-157.69(15)	Na1⁵	S3	C5	C6	-90.73(18)
Cf1	S4	C6	C5	6.3(2)	Na1⁵	S3	C5	C7	90.10(16)
Cf1	S4	C6	C8	-171.81(14)	Na1⁴	S7	C13	C14	56.03(17)
Cf1	S3	C5	C6	-5.3(2)	Na1⁴	S7	C13	C15	-120.22(16)
Cf1	S3	C5	C7	175.56(14)	Na2⁵	S1	C1	C2	96.61(18)
Cf1¹	S7	C13	C14	-26.29(19)	Na2⁵	S1	C1	C3	-84.10(16)
Cf1¹	S7	C13	C15	157.46(15)	Na2⁴	S6	C10	C9	-119.71(17)
Cf1²	S1	C1	C2	-5.1(2)	Na2⁴	S6	C10	C12	59.9(2)
Cf1²	S1	C1	C3	174.15(14)	Na5⁶	S4	C6	C5	-120.36(18)
Cf1³	S5	C9	C10	-23.65(19)	Na5⁶	S4	C6	C8	61.52(16)
Cf1³	S5	C9	C11	156.70(15)	Na5⁴	S7	C13	C14	-176.72(13)
Cf1²	S2	C2	C1	3.9(2)	Na5⁴	S7	C13	C15	7.0(2)
Cf1²	S2	C2	C4	-175.75(15)	Na5⁷	S5	C9	C10	-173.66(14)
Cf1³	S6	C10	C9	21.4(2)	Na5⁷	S5	C9	C11	6.7(2)
Cf1³	S6	C10	C12	-158.97(16)	Na5	N10	C21	Na2	-175.5(6)
S8	C14	C13	S7	-1.4(3)	Na4⁸	S8	C14	C13	129.91(16)
S8	C14	C13	C15	174.84(16)	Na4⁸	S8	C14	C16	-56.11(18)
S4	C6	C5	S3	-0.8(3)	Na4⁹	S1	C1	C2	-96.95(18)
S4	C6	C5	C7	178.30(17)	Na4⁹	S1	C1	C3	82.34(16)
S5	C9	C10	S6	2.0(3)	C8	C6	C5	S3	177.20(16)
S5	C9	C10	C12	-177.62(17)	C8	C6	C5	C7	-3.7(3)
S2	C2	C1	S1	1.0(3)	C16	C14	C13	S7	-175.35(16)
S2	C2	C1	C3	-178.26(16)	C16	C14	C13	C15	0.9(3)
Na3⁴	S5	C9	C10	63.88(18)	C4	C2	C1	S1	-179.38(16)
Na3⁴	S5	C9	C11	-115.77(16)	C4	C2	C1	C3	1.3(3)
Na3⁵	S2	C2	C1	-92.30(19)	C11	C9	C10	S6	-178.38(17)
Na3⁵	S2	C2	C4	88.09(17)	C11	C9	C10	C12	2.0(3)
Na1⁴	S8	C14	C13	-49.92(17)

Table 6 Torsion Angles for Cf_mnt_1_0m.

Angle/˚

Cf1¹

C14

C13

28.33(19)

Na1⁴

C14

C16

124.06(17)

Cf1¹

C14

C16

-157.69(15)

Na1⁵

-90.73(18)

Cf1

6.3(2)

Na1⁵

90.10(16)

Cf1

-171.81(14)

Na1⁴

C13

C14

56.03(17)

Cf1

-5.3(2)

Na1⁴

C13

C15

-120.22(16)

Cf1

175.56(14)

Na2⁵

96.61(18)

Cf1¹

C13

C14

-26.29(19)

Na2⁵

-84.10(16)

Cf1¹

C13

C15

157.46(15)

Na2⁴

C10

-119.71(17)

Cf1²

-5.1(2)

Na2⁴

C10

C12

59.9(2)

Cf1²

174.15(14)

Na5⁶

-120.36(18)

Cf1³

C10

-23.65(19)

Na5⁶

61.52(16)

Cf1³

C11

156.70(15)

Na5⁴

C13

C14

-176.72(13)

Cf1²

3.9(2)

Na5⁴

C13

C15

7.0(2)

Cf1²

-175.75(15)

Na5⁷

C10

-173.66(14)

Cf1³

C10

21.4(2)

Na5⁷

C11

6.7(2)

Cf1³

C10

C12

-158.97(16)

Na5

N10

C21

Na2

-175.5(6)

C14

C13

-1.4(3)

Na4⁸

C14

C13

129.91(16)

C14

C13

C15

174.84(16)

Na4⁸

C14

C16

-56.11(18)

-0.8(3)

Na4⁹

-96.95(18)

178.30(17)

Na4⁹

82.34(16)

C10

2.0(3)

177.20(16)

C10

C12

-177.62(17)

-3.7(3)

1.0(3)

C16

C14

C13

-175.35(16)

-178.26(16)

C16

C14

C13

C15

0.9(3)

Na3⁴

C10

63.88(18)

-179.38(16)

Na3⁴

C11

-115.77(16)

1.3(3)

Na3⁵

-92.30(19)

C11

C10

-178.38(17)

Na3⁵

88.09(17)

C11

C10

C12

2.0(3)

Na1⁴

C14

C13

-49.92(17)

¹1+X,+Y,+Z; ²1/2-X,1/2+Y,3/2-Z; ³3/2-X,1/2+Y,3/2-Z; ⁴2-X,1-Y,1-Z; ⁵1-X,1-Y,1-Z; ⁶-1/2+X,1/2-Y,1/2+Z; ⁷1/2+X,3/2-Y,1/2+Z; ⁸+X,-1+Y,+Z; ⁹3/2-X,-1/2+Y,3/2-Z

Table 7 Hydrogen Atom Coordinates (Å×10⁴) and Isotropic Displacement Parameters (Å²×10³) for Cf_mnt_1_0m.
Atom	x	y	z	U(eq)
H18A	4005.75	3840.37	5840.6	53
H18B	4825.04	4188.99	6416.2	53
H18C	4383.62	3399.69	6591.76	53
H24A	8793.17	10046.66	4528.99	51
H24B	9252.55	10172.46	5382.13	51
H24C	8147.78	10418.03	5170.74	51
H22A	8343.04	5476.58	6116.13	93
H22B	9010.41	6111.81	5783.01	93
H22C	9456.04	5311.29	5916.07	93
H20A	10934.8	4949.41	904.16	118
H20B	11753.77	5341.74	1446.16	118
H20C	10882.11	5811.2	1048.23	118
H28A	5899.33	11838.8	6757.22	158
H28B	6131.91	12095.14	7627.09	158
H28C	5597.56	11330.39	7458.57	158
H26A	7596.74	7910.8	6962.19	157
H26B	6671.21	8298.98	7324.35	157
H26C	7420.71	7836.56	7864.47	157

Table 7 Hydrogen Atom Coordinates (Å×10⁴) and Isotropic Displacement Parameters (Å²×10³) for Cf_mnt_1_0m.

Atom

U(eq)

H18A

4005.75

3840.37

5840.6

H18B

4825.04

4188.99

6416.2

H18C

4383.62

3399.69

6591.76

H24A

8793.17

10046.66

4528.99

H24B

9252.55

10172.46

5382.13

H24C

8147.78

10418.03

5170.74

H22A

8343.04

5476.58

6116.13

H22B

9010.41

6111.81

5783.01

H22C

9456.04

5311.29

5916.07

H20A

10934.8

4949.41

904.16

118

H20B

11753.77

5341.74

1446.16

118

H20C

10882.11

5811.2

1048.23

118

H28A

5899.33

11838.8

6757.22

158

H28B

6131.91

12095.14

7627.09

158

H28C

5597.56

11330.39

7458.57

158

H26A

7596.74

7910.8

6962.19

157

H26B

6671.21

8298.98

7324.35

157

H26C

7420.71

7836.56

7864.47

157

Experimental

Single crystals of C₂₈H₁₈CfN₁₄Na₅S₈ [Cf_mnt_1_0m] were []. A suitable crystal was selected and [] on a Bruker APEX-II CCD diffractometer. The crystal was kept at 100.00 K during data collection. Using Olex2 [1], the structure was solved with the Unknown [2] structure solution program using Unknown and refined with the Unknown [3] refinement package using Unknown minimisation.

Dolomanov, O.V., Bourhis, L.J., Gildea, R.J, Howard, J.A.K. & Puschmann, H. (2009), J. Appl. Cryst. 42, 339-341.

Crystal structure determination of [Cf_mnt_1_0m]

Crystal Data for C₂₈H₁₈CfN₁₄Na₅S₈ (M =1172.99 g/mol): monoclinic, space group P2₁/n (no. 14), a = 13.6393(3) Å, b = 18.3172(4) Å, c = 17.3594(4) Å, β = 92.4080(10)°, V = 4333.13(17) Å³, Z = 4, T = 100.00 K, μ(MoKα) = 2.432 mm^-1, Dcalc = 1.798 g/cm³, 153199 reflections measured (4.336° ≤ 2Θ ≤ 90.692°), 36302 unique (R_int = 0.0511, R_sigma = 0.0395) which were used in all calculations. The final R₁ was 0.0420 (I > 2σ(I)) and wR₂ was 0.0910 (all data).

Refinement model description

Number of restraints - 0, number of constraints - unknown.

Details:

1.a Idealised Me refined as rotating group:
 C18(H18A,H18B,H18C), C24(H24A,H24B,H24C), C22(H22A,H22B,H22C), C20(H20A,H20B,
 H20C), C28(H28A,H28B,H28C), C26(H26A,H26B,H26C)

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