SmMNT_030121_nbb

Table 1 Crystal data and structure refinement for SmMNT_030121_nbb_0m.
Identification code	SmMNT_030121_nbb_0m
Empirical formula	C₂₈N₁₄Na₅S₈Sm
Formula weight	1054.20
Temperature/K	100.00
Crystal system	monoclinic
Space group	C2/c
a/Å	36.283(2)
b/Å	13.6371(9)
c/Å	19.4532(11)
α/°	90
β/°	108.757(2)
γ/°	90
Volume/Å³	9114.2(10)
Z	8
ρ_calcg/cm³	1.537
μ/mm^‑1	1.741
F(000)	4088.0
Crystal size/mm³	0.2 × 0.2 × 0.1
Radiation	MoKα (λ = 0.71073)
2Θ range for data collection/°	5.344 to 61.068
Index ranges	-51 ≤ h ≤ 51, -19 ≤ k ≤ 19, -27 ≤ l ≤ 27
Reflections collected	143235
Independent reflections	13917 [R_int = 0.0528, R_sigma = 0.0258]
Data/restraints/parameters	13917/0/572
Goodness-of-fit on F²	1.043
Final R indexes [I>=2σ (I)]	R₁ = 0.0266, wR₂ = 0.0645
Final R indexes [all data]	R₁ = 0.0312, wR₂ = 0.0668
Largest diff. peak/hole / e Å^-3	1.23/-1.35

Table 2 Fractional Atomic Coordinates (×10⁴) and Equivalent Isotropic Displacement Parameters (Å²×10³) for SmMNT_030121_nbb_0m. U_eq is defined as 1/3 of of the trace of the orthogonalised U_IJ tensor.
Atom	x	y	z	U(eq)
Sm1	6234.3(2)	2378.7(2)	5757.2(2)	13.13(3)
S8	6894.8(2)	-1098.0(3)	1239.6(2)	17.64(9)
S2	4205.6(2)	-1117.6(3)	3607.8(2)	17.05(8)
S4	6499.7(2)	2159.4(4)	4530.8(3)	18.76(9)
S1	4128.4(2)	-863.3(4)	5281.3(3)	20.74(9)
S7	6577.3(2)	-2506.6(3)	2316.6(3)	18.36(9)
S5	4084.4(2)	6105.9(3)	3554.3(3)	19.15(9)
S3	6781.4(2)	3958.2(4)	5774.3(3)	21.8(1)
S6	4393.3(2)	6577.2(4)	5317.5(3)	30.57(13)
Na2	5007.8(3)	2648.2(6)	3432.3(5)	22.34(16)
Na5	6724.6(3)	55.2(6)	4892.3(5)	24.72(17)
Na3	7655.7(3)	2233.6(6)	2998.7(5)	25.24(18)
Na1	5214.2(3)	2634.2(7)	6108.0(10)	62.5(5)
N2	4792.1(5)	1138.3(14)	3773.1(10)	25.8(4)
N5	4532.9(6)	3662.5(15)	3738.4(11)	33.1(4)
N4	7252.3(6)	2639.7(15)	3703.9(11)	30.3(4)
N1	4708.7(6)	1426.6(14)	5651.5(11)	28.1(4)
N6	4805.3(6)	4052.5(14)	5799.1(11)	28.6(4)
C8	7099.4(6)	2774.7(16)	4125.1(11)	22.5(4)
C4	4629.5(6)	544.1(14)	3979.6(10)	18.8(3)
N3	7607.1(6)	4653.4(17)	5094.3(12)	36.9(5)
N8	7208.2(8)	927.4(17)	2530.9(13)	43.6(6)
N63	5496.8(7)	2130(2)	2861.9(12)	42.6(5)
N7	6707.6(7)	-698.2(17)	3754.9(11)	37.1(5)
C6	6894.6(6)	2927.6(15)	4635.4(10)	19.6(4)
C3	4561.7(6)	756.4(15)	5318.5(11)	20.9(4)
C12	4650.1(6)	4679.7(15)	5426.6(11)	21.8(4)
C11	4437.9(6)	4367.1(15)	3958.7(11)	23.7(4)
C14	6879.0(5)	-733.3(14)	2085.0(10)	18.4(3)
C7	7343.5(7)	4220.3(17)	5130.2(12)	27.6(4)
C5	7010.7(6)	3656.4(15)	5141.4(11)	21.5(4)
C2	4417.1(5)	-192.2(13)	4221.3(10)	16.8(3)
C10	4452.7(5)	5450.3(14)	4947.8(10)	18.3(3)
C16	7052.5(7)	197.6(17)	2342.6(12)	27.6(4)
C1	4379.6(5)	-83.7(14)	4896.5(10)	17.7(3)
C9	4332.2(5)	5276.1(14)	4216.8(10)	17.9(3)
C15	6734.8(6)	-954.5(16)	3211.7(12)	24.9(4)
C13	6744.6(5)	-1313.8(14)	2524.4(10)	18.3(3)
N40	6522.0(8)	-1400.2(19)	5388.2(16)	51.5(6)
N44	7342.8(8)	3006(2)	1790.6(15)	54.6(7)
C64	5750.8(10)	1671(3)	2838.2(15)	58.1(9)
C58	5000	4692(3)	2500	68.1(16)
C45	7254.7(10)	3153(2)	1186.7(19)	54.1(8)
C51	6929.1(13)	4852(3)	2665(2)	68.3(11)
C41	6415.4(12)	-1855(4)	5751(3)	94.2(18)
C56	5986.7(13)	7521(4)	3598(3)	75.2(13)
C49	6597(4)	4207(8)	2721(6)	49(2)
C65	6078.5(15)	1075(5)	2801(3)	145(3)
N60	5000	2245(4)	7500	122(3)
C61	5000	1441(4)	7500	85(2)
N57	5204(2)	4155(4)	2778(3)	68(2)
N47	6339.5(18)	3730(5)	2761(4)	55.3(14)
C46	7137.4(16)	3354(4)	400(2)	91.6(16)
C55	6094(2)	6774(7)	3941(5)	57(2)
N53	6188.9(18)	5999(5)	4222(5)	73(3)
C62	5000	396(5)	7500	187(7)
Na4A	6250.9(6)	4253.7(18)	4278.5(14)	43.4(7)
Na4B	5952.3(6)	3737.0(17)	3574.5(12)	43.1(6)
C59	4629(2)	5345(6)	2333(3)	64(2)
C43	6335(4)	-2253(17)	6474(8)	163(10)
C42	6219(6)	-2697(11)	5982(10)	139(6)
N52	6115(3)	5377(6)	3884(5)	68(3)
C54	6072(2)	6256(10)	3780(5)	48(2)
N48	6423(2)	4317(7)	3208(5)	83(3)
C50	6636(4)	4541(8)	2932(6)	64(4)

Table 2 Fractional Atomic Coordinates (×10⁴) and Equivalent Isotropic Displacement Parameters (Å²×10³) for SmMNT_030121_nbb_0m. U_eq is defined as 1/3 of of the trace of the orthogonalised U_IJ tensor.

Atom

U(eq)

Sm1

6234.3(2)

2378.7(2)

5757.2(2)

13.13(3)

6894.8(2)

-1098.0(3)

1239.6(2)

17.64(9)

4205.6(2)

-1117.6(3)

3607.8(2)

17.05(8)

6499.7(2)

2159.4(4)

4530.8(3)

18.76(9)

4128.4(2)

-863.3(4)

5281.3(3)

20.74(9)

6577.3(2)

-2506.6(3)

2316.6(3)

18.36(9)

4084.4(2)

6105.9(3)

3554.3(3)

19.15(9)

6781.4(2)

3958.2(4)

5774.3(3)

21.8(1)

4393.3(2)

6577.2(4)

5317.5(3)

30.57(13)

Na2

5007.8(3)

2648.2(6)

3432.3(5)

22.34(16)

Na5

6724.6(3)

55.2(6)

4892.3(5)

24.72(17)

Na3

7655.7(3)

2233.6(6)

2998.7(5)

25.24(18)

Na1

5214.2(3)

2634.2(7)

6108.0(10)

62.5(5)

4792.1(5)

1138.3(14)

3773.1(10)

25.8(4)

4532.9(6)

3662.5(15)

3738.4(11)

33.1(4)

7252.3(6)

2639.7(15)

3703.9(11)

30.3(4)

4708.7(6)

1426.6(14)

5651.5(11)

28.1(4)

4805.3(6)

4052.5(14)

5799.1(11)

28.6(4)

7099.4(6)

2774.7(16)

4125.1(11)

22.5(4)

4629.5(6)

544.1(14)

3979.6(10)

18.8(3)

7607.1(6)

4653.4(17)

5094.3(12)

36.9(5)

7208.2(8)

927.4(17)

2530.9(13)

43.6(6)

N63

5496.8(7)

2130(2)

2861.9(12)

42.6(5)

6707.6(7)

-698.2(17)

3754.9(11)

37.1(5)

6894.6(6)

2927.6(15)

4635.4(10)

19.6(4)

4561.7(6)

756.4(15)

5318.5(11)

20.9(4)

C12

4650.1(6)

4679.7(15)

5426.6(11)

21.8(4)

C11

4437.9(6)

4367.1(15)

3958.7(11)

23.7(4)

C14

6879.0(5)

-733.3(14)

2085.0(10)

18.4(3)

7343.5(7)

4220.3(17)

5130.2(12)

27.6(4)

7010.7(6)

3656.4(15)

5141.4(11)

21.5(4)

4417.1(5)

-192.2(13)

4221.3(10)

16.8(3)

C10

4452.7(5)

5450.3(14)

4947.8(10)

18.3(3)

C16

7052.5(7)

197.6(17)

2342.6(12)

27.6(4)

4379.6(5)

-83.7(14)

4896.5(10)

17.7(3)

4332.2(5)

5276.1(14)

4216.8(10)

17.9(3)

C15

6734.8(6)

-954.5(16)

3211.7(12)

24.9(4)

C13

6744.6(5)

-1313.8(14)

2524.4(10)

18.3(3)

N40

6522.0(8)

-1400.2(19)

5388.2(16)

51.5(6)

N44

7342.8(8)

3006(2)

1790.6(15)

54.6(7)

C64

5750.8(10)

1671(3)

2838.2(15)

58.1(9)

C58

5000

4692(3)

2500

68.1(16)

C45

7254.7(10)

3153(2)

1186.7(19)

54.1(8)

C51

6929.1(13)

4852(3)

2665(2)

68.3(11)

C41

6415.4(12)

-1855(4)

5751(3)

94.2(18)

C56

5986.7(13)

7521(4)

3598(3)

75.2(13)

C49

6597(4)

4207(8)

2721(6)

49(2)

C65

6078.5(15)

1075(5)

2801(3)

145(3)

N60

5000

2245(4)

7500

122(3)

C61

5000

1441(4)

7500

85(2)

N57

5204(2)

4155(4)

2778(3)

68(2)

N47

6339.5(18)

3730(5)

2761(4)

55.3(14)

C46

7137.4(16)

3354(4)

400(2)

91.6(16)

C55

6094(2)

6774(7)

3941(5)

57(2)

N53

6188.9(18)

5999(5)

4222(5)

73(3)

C62

5000

396(5)

7500

187(7)

Na4A

6250.9(6)

4253.7(18)

4278.5(14)

43.4(7)

Na4B

5952.3(6)

3737.0(17)

3574.5(12)

43.1(6)

C59

4629(2)

5345(6)

2333(3)

64(2)

C43

6335(4)

-2253(17)

6474(8)

163(10)

C42

6219(6)

-2697(11)

5982(10)

139(6)

N52

6115(3)

5377(6)

3884(5)

68(3)

C54

6072(2)

6256(10)

3780(5)

48(2)

N48

6423(2)

4317(7)

3208(5)

83(3)

C50

6636(4)

4541(8)

2932(6)

64(4)

Table 3 Anisotropic Displacement Parameters (Å²×10³) for SmMNT_030121_nbb_0m. The Anisotropic displacement factor exponent takes the form: -2π²[h²a*²U₁₁+2hka*b*U₁₂+…].
Atom	U₁₁	U₂₂	U₃₃	U₂₃	U₁₃	U₁₂
Sm1	13.36(5)	13.17(4)	13.53(4)	0.28(3)	5.24(3)	-0.56(3)
S8	18.9(2)	17.4(2)	16.5(2)	0.36(15)	5.49(16)	-1.30(16)
S2	19.5(2)	15.5(2)	16.8(2)	-0.37(15)	6.79(16)	-3.13(16)
S4	18.6(2)	21.7(2)	18.4(2)	-2.62(16)	9.27(17)	-4.40(17)
S1	23.5(2)	22.1(2)	18.9(2)	-4.31(17)	9.90(18)	-8.28(18)
S7	22.7(2)	17.4(2)	15.2(2)	-0.35(15)	6.41(17)	0.05(16)
S5	23.3(2)	17.4(2)	17.0(2)	-0.48(16)	6.99(17)	3.06(17)
S3	26.8(2)	19.6(2)	22.8(2)	-3.38(17)	13.36(19)	-6.60(18)
S6	29.3(3)	31.8(3)	22.0(2)	-10.0(2)	-3.8(2)	16.0(2)
Na2	27.8(4)	18.3(4)	25.3(4)	-4.3(3)	14.6(3)	-5.5(3)
Na5	32.4(5)	23.0(4)	21.9(4)	-5.7(3)	13.0(3)	-6.3(3)
Na3	24.6(4)	25.2(4)	29.7(4)	-8.4(3)	14.1(4)	-8.8(3)
Na1	18.3(5)	15.9(4)	138.7(14)	-8.6(6)	4.7(6)	-0.3(4)
N2	27.5(9)	24.6(9)	25.0(9)	2.7(7)	7.9(7)	-5.8(7)
N5	40.2(11)	23.8(9)	33.3(10)	-4.6(8)	8.8(9)	7.8(8)
N4	27.8(10)	36.8(11)	31.7(10)	-5.9(8)	17.2(8)	-7.2(8)
N1	28.5(9)	23.2(9)	33.9(10)	-7.2(7)	11.8(8)	-6.5(7)
N6	26.0(9)	27.7(9)	32.5(10)	5.7(8)	9.9(8)	4.8(7)
C8	18.5(9)	26.9(10)	23.1(9)	-1.7(8)	7.9(7)	-4.6(7)
C4	18.6(8)	17.5(8)	19.4(9)	0.0(7)	4.7(7)	-0.8(7)
N3	36.8(11)	43.0(12)	37.5(11)	-10.6(9)	21.2(9)	-17.6(9)
N8	57.2(15)	35.6(12)	39.5(12)	-14.6(10)	17.8(11)	-21.6(11)
N63	35.7(12)	68.1(17)	25.7(10)	-6.5(10)	12.2(9)	1.6(11)
N7	43.5(12)	41.9(12)	29.7(10)	-15.2(9)	17.2(9)	-11.3(10)
C6	19.0(9)	22.5(9)	19.3(9)	1.3(7)	8.8(7)	-2.5(7)
C3	19.7(9)	20.8(9)	24.3(9)	-1.0(7)	9.8(7)	-1.5(7)
C12	18.6(9)	23.8(10)	24.4(9)	0.5(7)	9.0(7)	1.3(7)
C11	25.7(10)	19.9(9)	23.6(10)	-0.5(7)	5.4(8)	2.3(7)
C14	16.6(8)	18.6(8)	18.2(8)	-3.2(7)	3.0(7)	-0.3(7)
C7	29.9(11)	31.4(11)	24.2(10)	-5.4(8)	12.4(8)	-8.7(9)
C5	22.9(9)	22.6(9)	21.6(9)	0.5(7)	10.8(7)	-5.2(7)
C2	15.7(8)	13.5(8)	20.3(8)	0.8(6)	4.6(7)	-1.5(6)
C10	16.8(8)	18.5(8)	20.6(9)	0.1(7)	7.3(7)	1.6(7)
C16	28.8(11)	28.7(11)	25.8(10)	-7.5(8)	9.4(8)	-6.4(8)
C1	16.6(8)	16.6(8)	19.8(9)	-1.8(6)	5.4(7)	-2.1(6)
C9	18.6(8)	14.7(8)	21.4(9)	0.1(6)	7.8(7)	0.6(6)
C15	24.9(10)	26.8(10)	23.1(10)	-6.5(8)	7.9(8)	-5.0(8)
C13	16.8(8)	19.9(9)	16.6(8)	-3.4(7)	3.0(6)	1.0(7)
N40	53.3(15)	36.5(13)	63.3(17)	8.7(12)	16.6(13)	-9.6(11)
N44	44.4(14)	55.6(16)	52.1(16)	10.6(13)	-1.0(12)	-12.5(12)
C64	50.8(18)	86(3)	25.1(13)	-17.6(14)	-4.9(12)	17.5(17)
C58	81(4)	28(2)	71(3)	0	-8(3)	0
C45	51.9(18)	46.6(17)	53.3(19)	8.1(14)	2.5(14)	-16.7(14)
C51	86(3)	49(2)	91(3)	27.4(19)	57(2)	19.6(18)
C41	58(2)	90(3)	146(5)	67(3)	48(3)	8(2)
C56	60(2)	102(4)	76(3)	-17(3)	38(2)	-18(2)
C49	61(5)	45(5)	47(5)	14(3)	24(4)	25(4)
C65	84(3)	205(7)	94(3)	-101(4)	-44(3)	90(4)
N60	163(6)	51(3)	80(4)	0	-59(4)	0
C61	172(7)	46(3)	48(3)	0	52(4)	0
N57	123(5)	40(3)	74(4)	32(3)	75(4)	44(3)
N47	51(3)	61(4)	51(3)	18(3)	11(3)	8(3)
C46	130(4)	76(3)	51(2)	19(2)	4(2)	-39(3)
C55	37(3)	68(5)	72(5)	-30(5)	25(3)	-24(3)
N53	53(3)	46(4)	112(7)	19(4)	15(4)	-6(3)
C62	450(20)	35(3)	168(9)	0	223(12)	0
Na4A	34.3(12)	45.4(14)	58.3(16)	28.3(11)	25.8(11)	12.5(10)
Na4B	42.0(12)	46.5(13)	45.9(13)	7.8(10)	21.2(10)	14.8(9)
C59	81(5)	84(5)	37(3)	20(3)	32(3)	37(4)
C43	67(7)	310(30)	107(10)	101(13)	15(7)	-65(11)
C42	175(17)	102(10)	172(15)	53(10)	102(14)	-41(9)
N52	92(6)	47(5)	82(5)	0(4)	49(5)	2(4)
C54	36(4)	77(7)	34(4)	10(4)	15(3)	2(4)
N48	70(4)	105(6)	88(5)	67(5)	46(4)	37(4)
C50	88(8)	60(7)	66(7)	46(5)	54(7)	47(7)

Table 3 Anisotropic Displacement Parameters (Å²×10³) for SmMNT_030121_nbb_0m. The Anisotropic displacement factor exponent takes the form: -2π²[h²a*²U₁₁+2hka*b*U₁₂+…].

Atom

U₁₁

U₂₂

U₃₃

U₂₃

U₁₃

U₁₂

Sm1

13.36(5)

13.17(4)

13.53(4)

0.28(3)

5.24(3)

-0.56(3)

18.9(2)

17.4(2)

16.5(2)

0.36(15)

5.49(16)

-1.30(16)

19.5(2)

15.5(2)

16.8(2)

-0.37(15)

6.79(16)

-3.13(16)

18.6(2)

21.7(2)

18.4(2)

-2.62(16)

9.27(17)

-4.40(17)

23.5(2)

22.1(2)

18.9(2)

-4.31(17)

9.90(18)

-8.28(18)

22.7(2)

17.4(2)

15.2(2)

-0.35(15)

6.41(17)

0.05(16)

23.3(2)

17.4(2)

17.0(2)

-0.48(16)

6.99(17)

3.06(17)

26.8(2)

19.6(2)

22.8(2)

-3.38(17)

13.36(19)

-6.60(18)

29.3(3)

31.8(3)

22.0(2)

-10.0(2)

-3.8(2)

16.0(2)

Na2

27.8(4)

18.3(4)

25.3(4)

-4.3(3)

14.6(3)

-5.5(3)

Na5

32.4(5)

23.0(4)

21.9(4)

-5.7(3)

13.0(3)

-6.3(3)

Na3

24.6(4)

25.2(4)

29.7(4)

-8.4(3)

14.1(4)

-8.8(3)

Na1

18.3(5)

15.9(4)

138.7(14)

-8.6(6)

4.7(6)

-0.3(4)

27.5(9)

24.6(9)

25.0(9)

2.7(7)

7.9(7)

-5.8(7)

40.2(11)

23.8(9)

33.3(10)

-4.6(8)

8.8(9)

7.8(8)

27.8(10)

36.8(11)

31.7(10)

-5.9(8)

17.2(8)

-7.2(8)

28.5(9)

23.2(9)

33.9(10)

-7.2(7)

11.8(8)

-6.5(7)

26.0(9)

27.7(9)

32.5(10)

5.7(8)

9.9(8)

4.8(7)

18.5(9)

26.9(10)

23.1(9)

-1.7(8)

7.9(7)

-4.6(7)

18.6(8)

17.5(8)

19.4(9)

0.0(7)

4.7(7)

-0.8(7)

36.8(11)

43.0(12)

37.5(11)

-10.6(9)

21.2(9)

-17.6(9)

57.2(15)

35.6(12)

39.5(12)

-14.6(10)

17.8(11)

-21.6(11)

N63

35.7(12)

68.1(17)

25.7(10)

-6.5(10)

12.2(9)

1.6(11)

43.5(12)

41.9(12)

29.7(10)

-15.2(9)

17.2(9)

-11.3(10)

19.0(9)

22.5(9)

19.3(9)

1.3(7)

8.8(7)

-2.5(7)

19.7(9)

20.8(9)

24.3(9)

-1.0(7)

9.8(7)

-1.5(7)

C12

18.6(9)

23.8(10)

24.4(9)

0.5(7)

9.0(7)

1.3(7)

C11

25.7(10)

19.9(9)

23.6(10)

-0.5(7)

5.4(8)

2.3(7)

C14

16.6(8)

18.6(8)

18.2(8)

-3.2(7)

3.0(7)

-0.3(7)

29.9(11)

31.4(11)

24.2(10)

-5.4(8)

12.4(8)

-8.7(9)

22.9(9)

22.6(9)

21.6(9)

0.5(7)

10.8(7)

-5.2(7)

15.7(8)

13.5(8)

20.3(8)

0.8(6)

4.6(7)

-1.5(6)

C10

16.8(8)

18.5(8)

20.6(9)

0.1(7)

7.3(7)

1.6(7)

C16

28.8(11)

28.7(11)

25.8(10)

-7.5(8)

9.4(8)

-6.4(8)

16.6(8)

19.8(9)

-1.8(6)

5.4(7)

-2.1(6)

18.6(8)

14.7(8)

21.4(9)

0.1(6)

7.8(7)

0.6(6)

C15

24.9(10)

26.8(10)

23.1(10)

-6.5(8)

7.9(8)

-5.0(8)

C13

16.8(8)

19.9(9)

16.6(8)

-3.4(7)

3.0(6)

1.0(7)

N40

53.3(15)

36.5(13)

63.3(17)

8.7(12)

16.6(13)

-9.6(11)

N44

44.4(14)

55.6(16)

52.1(16)

10.6(13)

-1.0(12)

-12.5(12)

C64

50.8(18)

86(3)

25.1(13)

-17.6(14)

-4.9(12)

17.5(17)

C58

81(4)

28(2)

71(3)

-8(3)

C45

51.9(18)

46.6(17)

53.3(19)

8.1(14)

2.5(14)

-16.7(14)

C51

86(3)

49(2)

91(3)

27.4(19)

57(2)

19.6(18)

C41

58(2)

90(3)

146(5)

67(3)

48(3)

8(2)

C56

60(2)

102(4)

76(3)

-17(3)

38(2)

-18(2)

C49

61(5)

45(5)

47(5)

14(3)

24(4)

25(4)

C65

84(3)

205(7)

94(3)

-101(4)

-44(3)

90(4)

N60

163(6)

51(3)

80(4)

-59(4)

C61

172(7)

46(3)

48(3)

52(4)

N57

123(5)

40(3)

74(4)

32(3)

75(4)

44(3)

N47

51(3)

61(4)

51(3)

18(3)

11(3)

8(3)

C46

130(4)

76(3)

51(2)

19(2)

4(2)

-39(3)

C55

37(3)

68(5)

72(5)

-30(5)

25(3)

-24(3)

N53

53(3)

46(4)

112(7)

19(4)

15(4)

-6(3)

C62

450(20)

35(3)

168(9)

223(12)

Na4A

34.3(12)

45.4(14)

58.3(16)

28.3(11)

25.8(11)

12.5(10)

Na4B

42.0(12)

46.5(13)

45.9(13)

7.8(10)

21.2(10)

14.8(9)

C59

81(5)

84(5)

37(3)

20(3)

32(3)

37(4)

C43

67(7)

310(30)

107(10)

101(13)

15(7)

-65(11)

C42

175(17)

102(10)

172(15)

53(10)

102(14)

-41(9)

N52

92(6)

47(5)

82(5)

0(4)

49(5)

2(4)

C54

36(4)

77(7)

34(4)

10(4)

15(3)

2(4)

N48

70(4)

105(6)

88(5)

67(5)

46(4)

37(4)

C50

88(8)

60(7)

66(7)

46(5)

54(7)

47(7)

Table 4 Bond Lengths for SmMNT_030121_nbb_0m.
Atom	Atom	Length/Å	Atom	Atom	Length/Å
Sm1	S8¹	2.8684(5)	N2	C4	1.148(3)
Sm1	S2²	2.8807(5)	N5	C11	1.149(3)
Sm1	S4	2.8611(5)	N4	C8	1.143(3)
Sm1	S1²	2.8938(5)	N1	C3	1.148(3)
Sm1	S7¹	2.8903(5)	N6	C12	1.145(3)
Sm1	S5³	2.8979(5)	C8	C6	1.434(3)
Sm1	S3	2.9220(5)	C4	C2	1.434(3)
Sm1	S6³	2.9192(5)	N3	C7	1.145(3)
Sm1	Na3⁴	4.0109(9)	N8	C16	1.145(3)
Sm1	Na1	3.9887(13)	N63	C64	1.128(4)
Sm1	Na4A	3.864(2)	N63	Na4B	2.825(4)
S8	Na5⁵	2.8692(9)	N7	C15	1.147(3)
S8	Na3⁶	2.9116(10)	C6	C5	1.367(3)
S8	C14	1.737(2)	C6	Na4A	2.857(3)
S2	Na1²	2.8750(11)	C3	C1	1.440(3)
S2	C2	1.7370(19)	C12	C10	1.434(3)
S4	Na5	3.0042(10)	C11	C9	1.435(3)
S4	C6	1.733(2)	C14	C16	1.434(3)
S4	Na4A	2.988(2)	C14	C13	1.365(3)
S4	Na4B	3.108(2)	C7	C5	1.437(3)
S1	Na5²	3.1991(11)	C5	Na4A	2.847(3)
S1	C1	1.721(2)	C2	C1	1.371(3)
S7	Na3⁶	3.0567(10)	C10	C9	1.367(3)
S7	C13	1.738(2)	C15	C13	1.435(3)
S5	Na1³	2.9638(12)	N40	C41	1.099(4)
S5	C9	1.733(2)	N44	C45	1.132(4)
S3	Na3⁴	3.0618(11)	C64	C65	1.461(5)
S3	C5	1.743(2)	C58	N57⁷	1.059(6)
S3	Na4A	2.955(3)	C58	N57	1.059(6)
S6	Na2³	2.8905(10)	C58	C59	1.560(7)
S6	C10	1.739(2)	C58	C59⁷	1.560(7)
S6	Na4A³	2.923(2)	C45	C46	1.477(5)
S6	Na4B³	2.853(2)	C51	C49	1.525(15)
Na2	Na2⁷	3.6094(17)	C51	C50	1.392(14)
Na2	N2	2.372(2)	C41	C43	1.620(13)
Na2	N5	2.428(2)	C41	C42	1.495(11)
Na2	N63	2.479(2)	C56	C55	1.211(10)
Na2	N63⁷	2.688(2)	C56	C54	1.768(13)
Na2	N57⁷	3.032(6)	C49	N47	1.160(15)
Na2	N57	2.633(5)	N60	C61	1.096(7)
Na2	Na4B	3.663(2)	C61	C62	1.425(8)
Na5	N3⁴	2.449(2)	N57	Na4B	2.718(7)
Na5	N7	2.422(2)	N57	C59⁷	1.771(9)
Na5	N40	2.422(3)	C55	N53	1.189(11)
Na3	N4	2.371(2)	N53	Na4A	2.390(7)
Na3	N8	2.385(2)	Na4B	N52	2.342(9)
Na3	N44	2.491(3)	Na4B	N48	2.198(7)
Na1	N1	2.412(2)	N52	C54	1.217(13)
Na1	N6	2.394(2)	N48	C50	1.116(14)

Table 4 Bond Lengths for SmMNT_030121_nbb_0m.

Atom

Length/Å

Atom

Length/Å

Sm1

S8¹

2.8684(5)

1.148(3)

Sm1

S2²

2.8807(5)

C11

1.149(3)

Sm1

2.8611(5)

1.143(3)

Sm1

S1²

2.8938(5)

1.148(3)

Sm1

S7¹

2.8903(5)

C12

1.145(3)

Sm1

S5³

2.8979(5)

1.434(3)

Sm1

2.9220(5)

1.434(3)

Sm1

S6³

2.9192(5)

1.145(3)

Sm1

Na3⁴

4.0109(9)

C16

1.145(3)

Sm1

Na1

3.9887(13)

N63

C64

1.128(4)

Sm1

Na4A

3.864(2)

N63

Na4B

2.825(4)

Na5⁵

2.8692(9)

C15

1.147(3)

Na3⁶

2.9116(10)

1.367(3)

C14

1.737(2)

Na4A

2.857(3)

Na1²

2.8750(11)

1.440(3)

1.7370(19)

C12

C10

1.434(3)

Na5

3.0042(10)

C11

1.435(3)

1.733(2)

C14

C16

1.434(3)

Na4A

2.988(2)

C14

C13

1.365(3)

Na4B

3.108(2)

1.437(3)

Na5²

3.1991(11)

Na4A

2.847(3)

1.721(2)

1.371(3)

Na3⁶

3.0567(10)

C10

1.367(3)

C13

1.738(2)

C15

C13

1.435(3)

Na1³

2.9638(12)

N40

C41

1.099(4)

1.733(2)

N44

C45

1.132(4)

Na3⁴

3.0618(11)

C64

C65

1.461(5)

1.743(2)

C58

N57⁷

1.059(6)

Na4A

2.955(3)

C58

N57

1.059(6)

Na2³

2.8905(10)

C58

C59

1.560(7)

C10

1.739(2)

C58

C59⁷

1.560(7)

Na4A³

2.923(2)

C45

C46

1.477(5)

Na4B³

2.853(2)

C51

C49

1.525(15)

Na2

Na2⁷

3.6094(17)

C51

C50

1.392(14)

Na2

2.372(2)

C41

C43

1.620(13)

Na2

2.428(2)

C41

C42

1.495(11)

Na2

N63

2.479(2)

C56

C55

1.211(10)

Na2

N63⁷

2.688(2)

C56

C54

1.768(13)

Na2

N57⁷

3.032(6)

C49

N47

1.160(15)

Na2

N57

2.633(5)

N60

C61

1.096(7)

Na2

Na4B

3.663(2)

C61

C62

1.425(8)

Na5

N3⁴

2.449(2)

N57

Na4B

2.718(7)

Na5

2.422(2)

N57

C59⁷

1.771(9)

Na5

N40

2.422(3)

C55

N53

1.189(11)

Na3

2.371(2)

N53

Na4A

2.390(7)

Na3

2.385(2)

Na4B

N52

2.342(9)

Na3

N44

2.491(3)

Na4B

N48

2.198(7)

Na1

2.412(2)

N52

C54

1.217(13)

Na1

2.394(2)

N48

C50

1.116(14)

¹+X,-Y,1/2+Z; ²1-X,-Y,1-Z; ³1-X,1-Y,1-Z; ⁴3/2-X,1/2-Y,1-Z; ⁵+X,-Y,-1/2+Z; ⁶3/2-X,-1/2+Y,1/2-Z; ⁷1-X,+Y,1/2-Z

Table 5 Bond Angles for SmMNT_030121_nbb_0m.
Atom	Atom	Atom	Angle/˚	Atom	Atom	Atom	Angle/˚
S8¹	Sm1	S2²	90.922(14)	S7⁸	Na3	S3⁴	78.22(3)
S8¹	Sm1	S1²	86.453(15)	S3⁴	Na3	Sm1⁴	46.444(15)
S8¹	Sm1	S7¹	70.175(14)	N4	Na3	Sm1⁴	107.88(6)
S8¹	Sm1	S5³	134.312(14)	N4	Na3	S8⁸	82.65(5)
S8¹	Sm1	S3	87.251(15)	N4	Na3	S7⁸	149.34(6)
S8¹	Sm1	S6³	155.299(15)	N4	Na3	S3⁴	93.10(6)
S8¹	Sm1	Na3⁴	46.502(16)	N4	Na3	N8	85.64(8)
S8¹	Sm1	Na1	136.12(2)	N4	Na3	N44	105.55(10)
S8¹	Sm1	Na4A	115.79(3)	N8	Na3	Sm1⁴	139.20(8)
S2²	Sm1	S1²	71.507(14)	N8	Na3	S8⁸	168.26(7)
S2²	Sm1	S7¹	72.356(14)	N8	Na3	S7⁸	124.20(7)
S2²	Sm1	S5³	82.479(15)	N8	Na3	S3⁴	95.89(7)
S2²	Sm1	S3	154.578(14)	N8	Na3	N44	84.73(9)
S2²	Sm1	S6³	100.729(17)	N44	Na3	Sm1⁴	125.31(7)
S2²	Sm1	Na3⁴	114.031(17)	N44	Na3	S8⁸	99.22(7)
S2²	Sm1	Na1	46.07(2)	N44	Na3	S7⁸	85.98(7)
S2²	Sm1	Na4A	149.07(4)	N44	Na3	S3⁴	161.32(8)
S4	Sm1	S8¹	74.892(14)	S2²	Na1	Sm1	46.19(2)
S4	Sm1	S2²	132.580(14)	S2²	Na1	S5³	81.43(3)
S4	Sm1	S1²	62.782(14)	S5³	Na1	Sm1	46.43(2)
S4	Sm1	S7¹	137.282(15)	N1	Na1	Sm1	121.00(7)
S4	Sm1	S5³	138.696(14)	N1	Na1	S2²	90.16(6)
S4	Sm1	S3	71.155(14)	N1	Na1	S5³	167.04(8)
S4	Sm1	S6³	81.252(16)	N6	Na1	Sm1	124.19(7)
S4	Sm1	Na3⁴	88.569(16)	N6	Na1	S2²	170.37(8)
S4	Sm1	Na1	137.00(3)	N6	Na1	S5³	90.34(6)
S4	Sm1	Na4A	50.08(4)	N6	Na1	N1	97.04(8)
S1²	Sm1	S5³	132.261(15)	C4	N2	Na2	164.43(18)
S1²	Sm1	S3	133.559(14)	C11	N5	Na2	152.8(2)
S1²	Sm1	S6³	76.906(16)	C8	N4	Na3	170.0(2)
S1²	Sm1	Na3⁴	131.172(17)	C3	N1	Na1	155.77(18)
S1²	Sm1	Na1	86.74(2)	C12	N6	Na1	154.34(19)
S1²	Sm1	Na4A	93.74(4)	N4	C8	C6	177.8(2)
S7¹	Sm1	S1²	136.178(14)	N2	C4	C2	178.5(2)
S7¹	Sm1	S5³	64.726(14)	C7	N3	Na5⁴	157.9(2)
S7¹	Sm1	S3	83.218(14)	C16	N8	Na3	167.6(2)
S7¹	Sm1	S6³	134.087(15)	Na2	N63	Na2⁷	88.53(8)
S7¹	Sm1	Na3⁴	49.370(16)	Na2	N63	Na4B	87.10(9)
S7¹	Sm1	Na1	85.71(3)	Na2⁷	N63	Na4B	111.75(11)
S7¹	Sm1	Na4A	129.56(4)	C64	N63	Na2⁷	115.3(2)
S5³	Sm1	S3	80.768(15)	C64	N63	Na2	152.7(3)
S5³	Sm1	S6³	69.385(14)	C64	N63	Na4B	95.4(2)
S5³	Sm1	Na3⁴	95.715(16)	C15	N7	Na5	170.5(2)
S5³	Sm1	Na1	47.820(19)	S4	C6	Na4A	76.93(9)
S5³	Sm1	Na4A	88.64(4)	C8	C6	S4	115.08(15)
S3	Sm1	Na3⁴	49.410(17)	C8	C6	Na4A	119.27(14)
S3	Sm1	Na1	126.723(18)	C5	C6	S4	125.16(15)
S3	Sm1	Na4A	49.26(4)	C5	C6	C8	119.74(18)
S6³	Sm1	S3	91.098(18)	C5	C6	Na4A	75.72(14)
S6³	Sm1	Na3⁴	140.216(19)	N1	C3	C1	179.4(2)
S6³	Sm1	Na1	61.77(3)	N6	C12	C10	178.8(3)
S6³	Sm1	Na4A	48.65(4)	N5	C11	C9	176.9(2)
Na1	Sm1	Na3⁴	133.80(3)	C16	C14	S8	116.10(15)
Na4A	Sm1	Na3⁴	96.25(4)	C13	C14	S8	123.65(15)
Na4A	Sm1	Na1	107.88(4)	C13	C14	C16	119.98(18)
Sm1⁵	S8	Na5⁵	95.23(2)	N3	C7	C5	177.2(2)
Sm1⁵	S8	Na3⁶	87.88(2)	S3	C5	Na4A	75.94(9)
Na5⁵	S8	Na3⁶	140.62(3)	C6	C5	S3	125.02(15)
C14	S8	Sm1⁵	101.87(7)	C6	C5	C7	116.36(18)
C14	S8	Na5⁵	131.31(7)	C6	C5	Na4A	76.56(13)
C14	S8	Na3⁶	85.73(7)	C7	C5	S3	118.60(16)
Na1²	S2	Sm1²	87.73(3)	C7	C5	Na4A	119.79(15)
C2	S2	Sm1²	108.81(7)	C4	C2	S2	116.67(14)
C2	S2	Na1²	104.83(7)	C1	C2	S2	125.34(14)
Sm1	S4	Na5	92.50(2)	C1	C2	C4	117.89(17)
Sm1	S4	Na4A	82.66(5)	C12	C10	S6	118.78(15)
Sm1	S4	Na4B	96.04(4)	C9	C10	S6	122.88(15)
Na5	S4	Na4B	150.99(5)	C9	C10	C12	118.30(18)
C6	S4	Sm1	109.04(7)	N8	C16	C14	175.9(3)
C6	S4	Na5	113.44(7)	C3	C1	S1	116.97(14)
C6	S4	Na4A	68.66(8)	C2	C1	S1	125.43(15)
C6	S4	Na4B	89.82(8)	C2	C1	C3	117.60(17)
Na4A	S4	Na5	175.15(5)	C11	C9	S5	115.90(15)
Sm1²	S1	Na5²	88.00(2)	C10	C9	S5	125.15(15)
C1	S1	Sm1²	108.85(7)	C10	C9	C11	118.81(18)
C1	S1	Na5²	111.79(7)	N7	C15	C13	176.0(2)
Sm1⁵	S7	Na3⁶	84.77(2)	C14	C13	S7	124.45(15)
C13	S7	Sm1⁵	100.83(7)	C14	C13	C15	120.42(18)
C13	S7	Na3⁶	83.26(7)	C15	C13	S7	115.14(15)
Sm1³	S5	Na1³	85.75(3)	C41	N40	Na5	158.8(4)
C9	S5	Sm1³	108.10(7)	C45	N44	Na3	160.9(3)
C9	S5	Na1³	90.60(7)	N63	C64	C65	179.5(4)
Sm1	S3	Na3⁴	84.15(2)	N57⁷	C58	N57	92.5(9)
Sm1	S3	Na4A	82.21(5)	N57⁷	C58	C59⁷	156.6(4)
C5	S3	Sm1	107.15(7)	N57⁷	C58	C59	82.7(5)
C5	S3	Na3⁴	94.30(7)	N57	C58	C59	156.6(4)
C5	S3	Na4A	69.16(8)	N57	C58	C59⁷	82.7(5)
Na4A	S3	Na3⁴	154.16(6)	C59⁷	C58	C59	110.3(7)
Sm1³	S6	Na4A³	82.80(5)	N44	C45	C46	179.4(5)
Na2³	S6	Sm1³	128.80(3)	N40	C41	C43	161.1(9)
Na2³	S6	Na4A³	111.43(6)	N40	C41	C42	157.9(10)
C10	S6	Sm1³	107.86(7)	N47	C49	C51	178.9(9)
C10	S6	Na2³	120.74(7)	N60	C61	C62	180.0
C10	S6	Na4A³	89.13(9)	Na2	N57	Na2⁷	78.81(17)
C10	S6	Na4B³	108.82(8)	Na2	N57	Na4B	86.40(16)
S6³	Na2	Na2⁷	127.60(4)	C58	N57	Na2	122.2(5)
S6³	Na2	N57⁷	109.89(10)	C58	N57	Na2⁷	96.3(4)
S6³	Na2	Na4B	49.92(4)	C58	N57	Na4B	147.5(5)
Na2⁷	Na2	Na4B	77.75(4)	C58	N57	C59⁷	60.9(4)
N2	Na2	S6³	107.96(6)	C59⁷	N57	Na2⁷	122.5(3)
N2	Na2	Na2⁷	112.40(5)	C59⁷	N57	Na2	158.6(4)
N2	Na2	N5	95.86(8)	C59⁷	N57	Na4B	86.7(4)
N2	Na2	N63⁷	81.21(8)	N53	C55	C56	174.4(10)
N2	Na2	N63	103.05(9)	C55	N53	Na4A	156.2(8)
N2	Na2	N57	167.84(15)	S4	Na4A	Sm1	47.26(3)
N2	Na2	N57⁷	141.37(12)	S3	Na4A	Sm1	48.53(3)
N2	Na2	Na4B	135.69(7)	S3	Na4A	S4	68.97(5)
N5	Na2	S6³	89.22(6)	S6³	Na4A	Sm1	48.55(3)
N5	Na2	Na2⁷	117.61(6)	S6³	Na4A	S4	79.09(6)
N5	Na2	N63	159.82(9)	S6³	Na4A	S3	90.36(6)
N5	Na2	N63⁷	93.22(8)	C6	Na4A	Sm1	66.89(6)
N5	Na2	N57	89.87(12)	C6	Na4A	S4	34.41(5)
N5	Na2	N57⁷	77.39(12)	C6	Na4A	S3	56.75(6)
N5	Na2	Na4B	118.10(7)	C6	Na4A	S6³	110.55(8)
N63	Na2	S6³	91.60(6)	C5	Na4A	Sm1	67.40(6)
N63⁷	Na2	S6³	170.24(6)	C5	Na4A	S4	56.33(6)
N63	Na2	Na2⁷	48.11(6)	C5	Na4A	S3	34.89(5)
N63⁷	Na2	Na2⁷	43.36(5)	C5	Na4A	S6³	115.91(8)
N63	Na2	N63⁷	82.87(9)	C5	Na4A	C6	27.72(6)
N63	Na2	N57	70.25(13)	N53	Na4A	Sm1	132.0(3)
N63	Na2	N57⁷	83.38(13)	N53	Na4A	S4	168.1(2)
N63⁷	Na2	N57⁷	61.59(12)	N53	Na4A	S3	101.7(2)
N63⁷	Na2	Na4B	121.08(7)	N53	Na4A	S6³	109.07(19)
N63	Na2	Na4B	50.38(7)	N53	Na4A	C6	134.35(18)
N57	Na2	S6³	82.77(16)	N53	Na4A	C5	111.8(2)
N57⁷	Na2	Na2⁷	45.68(10)	S4	Na4B	Na2	99.61(6)
N57	Na2	Na2⁷	55.50(14)	S6³	Na4B	S4	78.19(5)
N57	Na2	N63⁷	87.78(17)	S6³	Na4B	Na2	50.83(4)
N57	Na2	N57⁷	30.3(3)	N63	Na4B	S4	85.25(8)
N57⁷	Na2	Na4B	77.38(12)	N63	Na4B	S6³	85.65(8)
N57	Na2	Na4B	47.78(15)	N63	Na4B	Na2	42.52(6)
S8¹	Na5	S4	72.71(2)	N57	Na4B	S4	144.60(15)
S8¹	Na5	S1²	80.94(2)	N57	Na4B	S6³	82.00(12)
S4	Na5	S1²	57.69(2)	N57	Na4B	Na2	45.83(12)
N3⁴	Na5	S8¹	89.33(6)	N57	Na4B	N63	64.12(15)
N3⁴	Na5	S4	92.35(6)	N52	Na4B	S4	116.6(2)
N3⁴	Na5	S1²	150.01(7)	N52	Na4B	Na2	124.0(2)
N7	Na5	S8¹	168.35(6)	N52	Na4B	N63	157.9(2)
N7	Na5	S4	105.43(7)	N52	Na4B	N57	94.0(3)
N7	Na5	S1²	108.07(6)	N48	Na4B	S4	91.71(17)
N7	Na5	N3⁴	79.21(8)	N48	Na4B	Na2	157.9(3)
N40	Na5	S8¹	92.64(8)	N48	Na4B	N63	120.9(3)
N40	Na5	S4	141.40(8)	N48	Na4B	N57	118.5(2)
N40	Na5	S1²	85.24(7)	N48	Na4B	N52	65.3(3)
N40	Na5	N3⁴	123.71(10)	C58	C59	N57⁷	36.4(3)
N40	Na5	N7	95.42(9)	C54	N52	Na4B	152.8(8)
S8⁸	Na3	Sm1⁴	45.614(16)	N52	C54	C56	177.3(9)
S8⁸	Na3	S7⁸	67.32(2)	C50	N48	Na4B	169.9(12)
S8⁸	Na3	S3⁴	83.91(3)	N48	C50	C51	173.4(15)
S7⁸	Na3	Sm1⁴	45.855(15)

Table 5 Bond Angles for SmMNT_030121_nbb_0m.

Atom

Angle/˚

Atom

Angle/˚

S8¹

Sm1

S2²

90.922(14)

S7⁸

Na3

S3⁴

78.22(3)

S8¹

Sm1

S1²

86.453(15)

S3⁴

Na3

Sm1⁴

46.444(15)

S8¹

Sm1

S7¹

70.175(14)

Na3

Sm1⁴

107.88(6)

S8¹

Sm1

S5³

134.312(14)

Na3

S8⁸

82.65(5)

S8¹

Sm1

87.251(15)

Na3

S7⁸

149.34(6)

S8¹

Sm1

S6³

155.299(15)

Na3

S3⁴

93.10(6)

S8¹

Sm1

Na3⁴

46.502(16)

Na3

85.64(8)

S8¹

Sm1

Na1

136.12(2)

Na3

N44

105.55(10)

S8¹

Sm1

Na4A

115.79(3)

Na3

Sm1⁴

139.20(8)

S2²

Sm1

S1²

71.507(14)

Na3

S8⁸

168.26(7)

S2²

Sm1

S7¹

72.356(14)

Na3

S7⁸

124.20(7)

S2²

Sm1

S5³

82.479(15)

Na3

S3⁴

95.89(7)

S2²

Sm1

154.578(14)

Na3

N44

84.73(9)

S2²

Sm1

S6³

100.729(17)

N44

Na3

Sm1⁴

125.31(7)

S2²

Sm1

Na3⁴

114.031(17)

N44

Na3

S8⁸

99.22(7)

S2²

Sm1

Na1

46.07(2)

N44

Na3

S7⁸

85.98(7)

S2²

Sm1

Na4A

149.07(4)

N44

Na3

S3⁴

161.32(8)

Sm1

S8¹

74.892(14)

S2²

Na1

Sm1

46.19(2)

Sm1

S2²

132.580(14)

S2²

Na1

S5³

81.43(3)

Sm1

S1²

62.782(14)

S5³

Na1

Sm1

46.43(2)

Sm1

S7¹

137.282(15)

Na1

Sm1

121.00(7)

Sm1

S5³

138.696(14)

Na1

S2²

90.16(6)

Sm1

71.155(14)

Na1

S5³

167.04(8)

Sm1

S6³

81.252(16)

Na1

Sm1

124.19(7)

Sm1

Na3⁴

88.569(16)

Na1

S2²

170.37(8)

Sm1

Na1

137.00(3)

Na1

S5³

90.34(6)

Sm1

Na4A

50.08(4)

Na1

97.04(8)

S1²

Sm1

S5³

132.261(15)

Na2

164.43(18)

S1²

Sm1

133.559(14)

C11

Na2

152.8(2)

S1²

Sm1

S6³

76.906(16)

Na3

170.0(2)

S1²

Sm1

Na3⁴

131.172(17)

Na1

155.77(18)

S1²

Sm1

Na1

86.74(2)

C12

Na1

154.34(19)

S1²

Sm1

Na4A

93.74(4)

177.8(2)

S7¹

Sm1

S1²

136.178(14)

178.5(2)

S7¹

Sm1

S5³

64.726(14)

Na5⁴

157.9(2)

S7¹

Sm1

83.218(14)

C16

Na3

167.6(2)

S7¹

Sm1

S6³

134.087(15)

Na2

N63

Na2⁷

88.53(8)

S7¹

Sm1

Na3⁴

49.370(16)

Na2

N63

Na4B

87.10(9)

S7¹

Sm1

Na1

85.71(3)

Na2⁷

N63

Na4B

111.75(11)

S7¹

Sm1

Na4A

129.56(4)

C64

N63

Na2⁷

115.3(2)

S5³

Sm1

80.768(15)

C64

N63

Na2

152.7(3)

S5³

Sm1

S6³

69.385(14)

C64

N63

Na4B

95.4(2)

S5³

Sm1

Na3⁴

95.715(16)

C15

Na5

170.5(2)

S5³

Sm1

Na1

47.820(19)

Na4A

76.93(9)

S5³

Sm1

Na4A

88.64(4)

115.08(15)

Sm1

Na3⁴

49.410(17)

Na4A

119.27(14)

Sm1

Na1

126.723(18)

125.16(15)

Sm1

Na4A

49.26(4)

119.74(18)

S6³

Sm1

91.098(18)

Na4A

75.72(14)

S6³

Sm1

Na3⁴

140.216(19)

179.4(2)

S6³

Sm1

Na1

61.77(3)

C12

C10

178.8(3)

S6³

Sm1

Na4A

48.65(4)

C11

176.9(2)

Na1

Sm1

Na3⁴

133.80(3)

C16

C14

116.10(15)

Na4A

Sm1

Na3⁴

96.25(4)

C13

C14

123.65(15)

Na4A

Sm1

Na1

107.88(4)

C13

C14

C16

119.98(18)

Sm1⁵

Na5⁵

95.23(2)

177.2(2)

Sm1⁵

Na3⁶

87.88(2)

Na4A

75.94(9)

Na5⁵

Na3⁶

140.62(3)

125.02(15)

C14

Sm1⁵

101.87(7)

116.36(18)

C14

Na5⁵

131.31(7)

Na4A

76.56(13)

C14

Na3⁶

85.73(7)

118.60(16)

Na1²

Sm1²

87.73(3)

Na4A

119.79(15)

Sm1²

108.81(7)

116.67(14)

Na1²

104.83(7)

125.34(14)

Sm1

Na5

92.50(2)

117.89(17)

Sm1

Na4A

82.66(5)

C12

C10

118.78(15)

Sm1

Na4B

96.04(4)

C10

122.88(15)

Na5

Na4B

150.99(5)

C10

C12

118.30(18)

Sm1

109.04(7)

C16

C14

175.9(3)

Na5

113.44(7)

116.97(14)

Na4A

68.66(8)

125.43(15)

Na4B

89.82(8)

117.60(17)

Na4A

Na5

175.15(5)

C11

115.90(15)

Sm1²

Na5²

88.00(2)

C10

125.15(15)

Sm1²

108.85(7)

C10

C11

118.81(18)

Na5²

111.79(7)

C15

C13

176.0(2)

Sm1⁵

Na3⁶

84.77(2)

C14

C13

124.45(15)

C13

Sm1⁵

100.83(7)

C14

C13

C15

120.42(18)

C13

Na3⁶

83.26(7)

C15

C13

115.14(15)

Sm1³

Na1³

85.75(3)

C41

N40

Na5

158.8(4)

Sm1³

108.10(7)

C45

N44

Na3

160.9(3)

Na1³

90.60(7)

N63

C64

C65

179.5(4)

Sm1

Na3⁴

84.15(2)

N57⁷

C58

N57

92.5(9)

Sm1

Na4A

82.21(5)

N57⁷

C58

C59⁷

156.6(4)

Sm1

107.15(7)

N57⁷

C58

C59

82.7(5)

Na3⁴

94.30(7)

N57

C58

C59

156.6(4)

Na4A

69.16(8)

N57

C58

C59⁷

82.7(5)

Na4A

Na3⁴

154.16(6)

C59⁷

C58

C59

110.3(7)

Sm1³

Na4A³

82.80(5)

N44

C45

C46

179.4(5)

Na2³

Sm1³

128.80(3)

N40

C41

C43

161.1(9)

Na2³

Na4A³

111.43(6)

N40

C41

C42

157.9(10)

C10

Sm1³

107.86(7)

N47

C49

C51

178.9(9)

C10

Na2³

120.74(7)

N60

C61

C62

180.0

C10

Na4A³

89.13(9)

Na2

N57

Na2⁷

78.81(17)

C10

Na4B³

108.82(8)

Na2

N57

Na4B

86.40(16)

S6³

Na2

Na2⁷

127.60(4)

C58

N57

Na2

122.2(5)

S6³

Na2

N57⁷

109.89(10)

C58

N57

Na2⁷

96.3(4)

S6³

Na2

Na4B

49.92(4)

C58

N57

Na4B

147.5(5)

Na2⁷

Na2

Na4B

77.75(4)

C58

N57

C59⁷

60.9(4)

Na2

S6³

107.96(6)

C59⁷

N57

Na2⁷

122.5(3)

Na2

Na2⁷

112.40(5)

C59⁷

N57

Na2

158.6(4)

Na2

95.86(8)

C59⁷

N57

Na4B

86.7(4)

Na2

N63⁷

81.21(8)

N53

C55

C56

174.4(10)

Na2

N63

103.05(9)

C55

N53

Na4A

156.2(8)

Na2

N57

167.84(15)

Na4A

Sm1

47.26(3)

Na2

N57⁷

141.37(12)

Na4A

Sm1

48.53(3)

Na2

Na4B

135.69(7)

Na4A

68.97(5)

Na2

S6³

89.22(6)

S6³

Na4A

Sm1

48.55(3)

Na2

Na2⁷

117.61(6)

S6³

Na4A

79.09(6)

Na2

N63

159.82(9)

S6³

Na4A

90.36(6)

Na2

N63⁷

93.22(8)

Na4A

Sm1

66.89(6)

Na2

N57

89.87(12)

Na4A

34.41(5)

Na2

N57⁷

77.39(12)

Na4A

56.75(6)

Na2

Na4B

118.10(7)

Na4A

S6³

110.55(8)

N63

Na2

S6³

91.60(6)

Na4A

Sm1

67.40(6)

N63⁷

Na2

S6³

170.24(6)

Na4A

56.33(6)

N63

Na2

Na2⁷

48.11(6)

Na4A

34.89(5)

N63⁷

Na2

Na2⁷

43.36(5)

Na4A

S6³

115.91(8)

N63

Na2

N63⁷

82.87(9)

Na4A

27.72(6)

N63

Na2

N57

70.25(13)

N53

Na4A

Sm1

132.0(3)

N63

Na2

N57⁷

83.38(13)

N53

Na4A

168.1(2)

N63⁷

Na2

N57⁷

61.59(12)

N53

Na4A

101.7(2)

N63⁷

Na2

Na4B

121.08(7)

N53

Na4A

S6³

109.07(19)

N63

Na2

Na4B

50.38(7)

N53

Na4A

134.35(18)

N57

Na2

S6³

82.77(16)

N53

Na4A

111.8(2)

N57⁷

Na2

Na2⁷

45.68(10)

Na4B

Na2

99.61(6)

N57

Na2

Na2⁷

55.50(14)

S6³

Na4B

78.19(5)

N57

Na2

N63⁷

87.78(17)

S6³

Na4B

Na2

50.83(4)

N57

Na2

N57⁷

30.3(3)

N63

Na4B

85.25(8)

N57⁷

Na2

Na4B

77.38(12)

N63

Na4B

S6³

85.65(8)

N57

Na2

Na4B

47.78(15)

N63

Na4B

Na2

42.52(6)

S8¹

Na5

72.71(2)

N57

Na4B

144.60(15)

S8¹

Na5

S1²

80.94(2)

N57

Na4B

S6³

82.00(12)

Na5

S1²

57.69(2)

N57

Na4B

Na2

45.83(12)

N3⁴

Na5

S8¹

89.33(6)

N57

Na4B

N63

64.12(15)

N3⁴

Na5

92.35(6)

N52

Na4B

116.6(2)

N3⁴

Na5

S1²

150.01(7)

N52

Na4B

Na2

124.0(2)

Na5

S8¹

168.35(6)

N52

Na4B

N63

157.9(2)

Na5

105.43(7)

N52

Na4B

N57

94.0(3)

Na5

S1²

108.07(6)

N48

Na4B

91.71(17)

Na5

N3⁴

79.21(8)

N48

Na4B

Na2

157.9(3)

N40

Na5

S8¹

92.64(8)

N48

Na4B

N63

120.9(3)

N40

Na5

141.40(8)

N48

Na4B

N57

118.5(2)

N40

Na5

S1²

85.24(7)

N48

Na4B

N52

65.3(3)

N40

Na5

N3⁴

123.71(10)

C58

C59

N57⁷

36.4(3)

N40

Na5

95.42(9)

C54

N52

Na4B

152.8(8)

S8⁸

Na3

Sm1⁴

45.614(16)

N52

C54

C56

177.3(9)

S8⁸

Na3

S7⁸

67.32(2)

C50

N48

Na4B

169.9(12)

S8⁸

Na3

S3⁴

83.91(3)

N48

C50

C51

173.4(15)

S7⁸

Na3

Sm1⁴

45.855(15)

¹+X,-Y,1/2+Z; ²1-X,-Y,1-Z; ³1-X,1-Y,1-Z; ⁴3/2-X,1/2-Y,1-Z; ⁵+X,-Y,-1/2+Z; ⁶3/2-X,-1/2+Y,1/2-Z; ⁷1-X,+Y,1/2-Z; ⁸3/2-X,1/2+Y,1/2-Z

Table 6 Torsion Angles for SmMNT_030121_nbb_0m.
A	B	C	D	Angle/˚	A	B	C	D	Angle/˚
Sm1¹	S8	C14	C16	-153.97(15)	Na3⁵	S3	C5	C6	97.48(19)
Sm1¹	S8	C14	C13	31.94(18)	Na3⁵	S3	C5	C7	-83.89(18)
Sm1²	S2	C2	C4	-176.34(13)	Na3⁵	S3	C5	Na4A	159.57(6)
Sm1²	S2	C2	C1	-0.03(19)	Na1²	S2	C2	C4	90.96(15)
Sm1	S4	C6	C8	169.79(14)	Na1²	S2	C2	C1	-92.72(17)
Sm1	S4	C6	C5	-12.0(2)	Na1³	S5	C9	C11	-107.25(15)
Sm1	S4	C6	Na4A	-73.75(7)	Na1³	S5	C9	C10	68.34(18)
Sm1²	S1	C1	C3	176.41(13)	C8	C6	C5	S3	177.64(16)
Sm1²	S1	C1	C2	-2.93(19)	C8	C6	C5	C7	-1.0(3)
Sm1¹	S7	C13	C14	-33.09(18)	C8	C6	C5	Na4A	115.83(19)
Sm1¹	S7	C13	C15	147.03(14)	C4	C2	C1	S1	178.43(15)
Sm1³	S5	C9	C11	167.03(14)	C4	C2	C1	C3	-0.9(3)
Sm1³	S5	C9	C10	-17.38(19)	C12	C10	C9	S5	179.13(15)
Sm1	S3	C5	C6	12.3(2)	C12	C10	C9	C11	-5.4(3)
Sm1	S3	C5	C7	-169.09(16)	C16	C14	C13	S7	-172.73(16)
Sm1	S3	C5	Na4A	74.38(7)	C16	C14	C13	C15	7.1(3)
Sm1³	S6	C10	C12	-160.58(14)	N57⁶	C58	N57	Na2⁶	33.10(18)
Sm1³	S6	C10	C9	21.96(18)	N57⁶	C58	N57	Na2	-47.6(3)
S8	C14	C13	S7	1.1(3)	N57⁶	C58	N57	Na4B	164.1(9)
S8	C14	C13	C15	-178.98(16)	N57⁶	C58	N57	C59⁶	157.0(4)
S2	C2	C1	S1	2.2(3)	N57	C58	C59	N57⁶	-79.3(17)
S2	C2	C1	C3	-177.18(15)	Na4A	S4	C6	C8	-116.46(17)
S4	C6	C5	S3	-0.5(3)	Na4A	S4	C6	C5	61.75(19)
S4	C6	C5	C7	-179.15(17)	Na4A	S3	C5	C6	-62.09(19)
S4	C6	C5	Na4A	-62.30(16)	Na4A	S3	C5	C7	116.54(19)
S6	C10	C9	S5	-3.4(3)	Na4A³	S6	C10	C12	-78.44(16)
S6	C10	C9	C11	172.07(15)	Na4A³	S6	C10	C9	104.11(17)
Na2³	S6	C10	C12	36.15(18)	Na4A	C6	C5	S3	61.81(16)
Na2³	S6	C10	C9	-141.31(15)	Na4A	C6	C5	C7	-116.85(19)
Na5¹	S8	C14	C16	-45.98(19)	Na4B	S4	C6	C8	-93.88(16)
Na5¹	S8	C14	C13	139.92(14)	Na4B	S4	C6	C5	84.33(19)
Na5	S4	C6	C8	68.27(17)	Na4B³	S6	C10	C12	-52.33(17)
Na5	S4	C6	C5	-113.52(18)	Na4B³	S6	C10	C9	130.21(16)
Na5	S4	C6	Na4A	-175.27(6)	C59⁶	C58	N57	Na2⁶	-123.9(3)
Na5²	S1	C1	C3	80.87(15)	C59	C58	N57	Na2⁶	110.4(14)
Na5²	S1	C1	C2	-98.48(17)	C59⁶	C58	N57	Na2	155.4(5)
Na5	N40	C41	C43	-32(3)	C59	C58	N57	Na2	29.6(18)
Na5	N40	C41	C42	152(2)	C59	C58	N57	Na4B	-118.6(14)
Na3⁴	S8	C14	C16	119.10(16)	C59⁶	C58	N57	Na4B	7.2(7)
Na3⁴	S8	C14	C13	-54.99(17)	C59	C58	N57	C59⁶	-125.8(15)
Na3⁴	S7	C13	C14	50.25(17)	C59⁶	C58	C59	N57⁶	159.9(4)
Na3⁴	S7	C13	C15	-129.63(15)

Table 6 Torsion Angles for SmMNT_030121_nbb_0m.

Angle/˚

Sm1¹

C14

C16

-153.97(15)

Na3⁵

97.48(19)

Sm1¹

C14

C13

31.94(18)

Na3⁵

-83.89(18)

Sm1²

-176.34(13)

Na3⁵

Na4A

159.57(6)

Sm1²

-0.03(19)

Na1²

90.96(15)

Sm1

169.79(14)

Na1²

-92.72(17)

Sm1

-12.0(2)

Na1³

C11

-107.25(15)

Sm1

Na4A

-73.75(7)

Na1³

C10

68.34(18)

Sm1²

176.41(13)

177.64(16)

Sm1²

-2.93(19)

-1.0(3)

Sm1¹

C13

C14

-33.09(18)

Na4A

115.83(19)

Sm1¹

C13

C15

147.03(14)

178.43(15)

Sm1³

C11

167.03(14)

-0.9(3)

Sm1³

C10

-17.38(19)

C12

C10

179.13(15)

Sm1

12.3(2)

C12

C10

C11

-5.4(3)

Sm1

-169.09(16)

C16

C14

C13

-172.73(16)

Sm1

Na4A

74.38(7)

C16

C14

C13

C15

7.1(3)

Sm1³

C10

C12

-160.58(14)

N57⁶

C58

N57

Na2⁶

33.10(18)

Sm1³

C10

21.96(18)

N57⁶

C58

N57

Na2

-47.6(3)

C14

C13

1.1(3)

N57⁶

C58

N57

Na4B

164.1(9)

C14

C13

C15

-178.98(16)

N57⁶

C58

N57

C59⁶

157.0(4)

2.2(3)

N57

C58

C59

N57⁶

-79.3(17)

-177.18(15)

Na4A

-116.46(17)

-0.5(3)

Na4A

61.75(19)

-179.15(17)

Na4A

-62.09(19)

Na4A

-62.30(16)

Na4A

116.54(19)

C10

-3.4(3)

Na4A³

C10

C12

-78.44(16)

C10

C11

172.07(15)

Na4A³

C10

104.11(17)

Na2³

C10

C12

36.15(18)

Na4A

61.81(16)

Na2³

C10

-141.31(15)

Na4A

-116.85(19)

Na5¹

C14

C16

-45.98(19)

Na4B

-93.88(16)

Na5¹

C14

C13

139.92(14)

Na4B

84.33(19)

Na5

68.27(17)

Na4B³

C10

C12

-52.33(17)

Na5

-113.52(18)

Na4B³

C10

130.21(16)

Na5

Na4A

-175.27(6)

C59⁶

C58

N57

Na2⁶

-123.9(3)

Na5²

80.87(15)

C59

C58

N57

Na2⁶

110.4(14)

Na5²

-98.48(17)

C59⁶

C58

N57

Na2

155.4(5)

Na5

N40

C41

C43

-32(3)

C59

C58

N57

Na2

29.6(18)

Na5

N40

C41

C42

152(2)

C59

C58

N57

Na4B

-118.6(14)

Na3⁴

C14

C16

119.10(16)

C59⁶

C58

N57

Na4B

7.2(7)

Na3⁴

C14

C13

-54.99(17)

C59

C58

N57

C59⁶

-125.8(15)

Na3⁴

C13

C14

50.25(17)

C59⁶

C58

C59

N57⁶

159.9(4)

Na3⁴

C13

C15

-129.63(15)

¹+X,-Y,-1/2+Z; ²1-X,-Y,1-Z; ³1-X,1-Y,1-Z; ⁴3/2-X,-1/2+Y,1/2-Z; ⁵3/2-X,1/2-Y,1-Z; ⁶1-X,+Y,1/2-Z

Table 7 Atomic Occupancy for SmMNT_030121_nbb_0m.
Atom	Occupancy	Atom	Occupancy	Atom	Occupancy
C49	0.5	N57	0.5	N47	0.5
C55	0.548(11)	N53	0.548(11)	Na4A	0.477(3)
Na4B	0.523(3)	C59	0.5	C43	0.5
C42	0.5	N52	0.452(11)	C54	0.452(11)
N48	0.5	C50	0.5

Table 7 Atomic Occupancy for SmMNT_030121_nbb_0m.

Atom

Occupancy

Atom

Occupancy

Atom

Occupancy

C49

0.5

N57

0.5

N47

0.5

C55

0.548(11)

N53

0.548(11)

Na4A

0.477(3)

Na4B

0.523(3)

C59

0.5

C43

0.5

C42

0.5

N52

0.452(11)

C54

0.452(11)

N48

0.5

C50

0.5

Experimental

Single crystals of C₂₈N₁₄Na₅S₈Sm [SmMNT_030121_nbb_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 [SmMNT_030121_nbb_0m]

Crystal Data for C₂₈N₁₄Na₅S₈Sm (M =1054.20 g/mol): monoclinic, space group C2/c (no. 15), a = 36.283(2) Å, b = 13.6371(9) Å, c = 19.4532(11) Å, β = 108.757(2)°, V = 9114.2(10) Å³, Z = 8, T = 100.00 K, μ(MoKα) = 1.741 mm^-1, Dcalc = 1.537 g/cm³, 143235 reflections measured (5.344° ≤ 2Θ ≤ 61.068°), 13917 unique (R_int = 0.0528, R_sigma = 0.0258) which were used in all calculations. The final R₁ was 0.0266 (I > 2σ(I)) and wR₂ was 0.0668 (all data).

Refinement model description

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

Details:

1. Others
 Sof(Na4B)=1-FVAR(1)
 Sof(Na4A)=FVAR(1)
 Sof(N52)=Sof(C54)=1-FVAR(2)
 Sof(C55)=Sof(N53)=FVAR(2)
 Fixed Sof: C49(0.5) N57(0.5) N47(0.5) C59(0.5) C43(0.5) C42(0.5) N48(0.5)
 C50(0.5)

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