GdMNT_0m

Table 1 Crystal data and structure refinement for GdMNT_0m.
Identification code	GdMNT_0m
Empirical formula	C₂₈H₁₈GdN₁₄Na₅S₈
Formula weight	1079.24
Temperature/K	100.00
Crystal system	monoclinic
Space group	P2₁/n
a/Å	13.6798(7)
b/Å	18.3572(9)
c/Å	17.5889(10)
α/°	90
β/°	92.146(2)
γ/°	90
Volume/Å³	4413.9(4)
Z	4
ρ_calcg/cm³	1.624
μ/mm^‑1	1.970
F(000)	2124.0
Crystal size/mm³	0.2 × 0.2 × 0.1
Radiation	MoKα (λ = 0.71073)
2Θ range for data collection/°	5.138 to 52.744
Index ranges	-17 ≤ h ≤ 17, -22 ≤ k ≤ 22, -21 ≤ l ≤ 21
Reflections collected	74142
Independent reflections	8914 [R_int = 0.0768, R_sigma = 0.0427]
Data/restraints/parameters	8914/4/511
Goodness-of-fit on F²	1.023
Final R indexes [I>=2σ (I)]	R₁ = 0.0439, wR₂ = 0.1124
Final R indexes [all data]	R₁ = 0.0534, wR₂ = 0.1199
Largest diff. peak/hole / e Å^-3	1.94/-1.96

Table 2 Fractional Atomic Coordinates (×10⁴) and Equivalent Isotropic Displacement Parameters (Å²×10³) for GdMNT_0m. U_eq is defined as 1/3 of of the trace of the orthogonalised U_IJ tensor.
Atom	x	y	z	U(eq)
Gd01	8507.4(2)	1934.1(2)	2545.3(2)	18.86(9)
S7	-196.6(8)	1418.4(6)	3751.8(7)	25.1(2)
S2	5773.8(8)	5744.1(6)	3353.3(7)	23.1(2)
S4	6909.6(8)	2181.1(6)	3469.6(7)	23.0(2)
S3	7846.6(9)	551.6(6)	3026.2(7)	28.3(3)
S8	-721.8(8)	3140.5(6)	3435.5(7)	24.1(2)
S6	-2708.3(8)	8321.7(6)	2874.5(7)	26.7(3)
S1	4874.9(9)	7453.5(7)	3270.1(8)	32.9(3)
S5	-2115.8(10)	6749.3(8)	3673.3(8)	37.6(3)
Na3	3719.5(11)	1903.0(8)	5524.7(9)	14.5(3)
Na5	1576.8(12)	5310.3(10)	6972.7(10)	24.0(4)
Na1	1650.7(13)	7636.1(11)	5271.8(11)	28.5(4)
Na2	2946.8(13)	4104.8(10)	5176.1(11)	26.4(4)
Na4	587.0(18)	10256.9(12)	2849.1(13)	43.7(5)
N2	3820(3)	5067(2)	4557(2)	31.0(9)
N1	2835(3)	7034(2)	4509(3)	35.6(10)
N5	316(3)	7358(3)	4387(3)	37.3(10)
N6	-329(3)	9201(2)	3352(3)	38.3(11)
N8	1672(3)	3814(2)	4226(3)	37.0(10)
C5	6922(3)	692(2)	3659(3)	22.9(9)
C3	3521(4)	6906(2)	4182(3)	27.7(10)
C4	4220(3)	5508(3)	4229(3)	24.3(9)
C6	6542(3)	1357(3)	3838(3)	23.1(9)
N00O	1926(4)	8773(3)	4550(3)	49.6(13)
C11	-417(4)	7429(3)	4066(3)	29.8(10)
N3	6327(3)	-484(2)	4301(3)	37.5(10)
C13	629(3)	2125(3)	3925(3)	23.8(9)
C2	4732(3)	6044(3)	3799(3)	23.1(9)
C8	5767(4)	1402(3)	4359(3)	32.0(11)
C1	4385(3)	6739(3)	3769(3)	25.4(10)
C16	1104(3)	3381(3)	4034(3)	26.0(10)
C10	-1582(3)	8147(2)	3329(3)	22.8(9)
C14	402(3)	2842(2)	3810(3)	22.0(9)
N00Y	4098(4)	3167(3)	4636(3)	47.6(13)
N4	5125(4)	1477(3)	4755(3)	50.2(14)
C7	6571(3)	52(3)	4022(3)	26.9(10)
C12	-881(3)	8729(3)	3352(3)	28.9(10)
C012	1657(4)	9334(3)	4699(3)	40.5(13)
N7	2289(3)	1806(3)	4588(3)	46.6(13)
N014	1739(5)	5221(3)	5557(5)	64.3(17)
C9	-1355(3)	7503(3)	3673(3)	27.0(10)
C15	1557(4)	1952(2)	4287(3)	30.5(11)
C017	1335(4)	10054(3)	4926(4)	49.4(15)
C018	4701(5)	3416(3)	4259(3)	39.6(13)
C019	1464(5)	5383(3)	4974(6)	62(2)
N01A	1569(6)	9317(5)	2328(5)	89(2)
N01B	2152(6)	10977(5)	2759(5)	92(2)
C01C	5452(5)	3739(3)	3813(4)	50.7(16)
N01D	-61(6)	5036(6)	7557(4)	105(3)
C01E	1134(8)	5590(4)	4197(6)	99(4)
C01F	2878(8)	11328(6)	2762(6)	95(3)
C01G	2051(7)	8826(5)	2444(5)	72(2)
C01H	-529(6)	5142(7)	8099(5)	91(3)
C01I	-1068(6)	5285(8)	8772(5)	114(5)
C01J	3859(12)	11730(8)	2735(9)	183(9)
C17	2685(13)	8231(9)	2667(9)	183(9)

Table 2 Fractional Atomic Coordinates (×10⁴) and Equivalent Isotropic Displacement Parameters (Å²×10³) for GdMNT_0m. U_eq is defined as 1/3 of of the trace of the orthogonalised U_IJ tensor.

Atom

U(eq)

Gd01

8507.4(2)

1934.1(2)

2545.3(2)

18.86(9)

-196.6(8)

1418.4(6)

3751.8(7)

25.1(2)

5773.8(8)

5744.1(6)

3353.3(7)

23.1(2)

6909.6(8)

2181.1(6)

3469.6(7)

23.0(2)

7846.6(9)

551.6(6)

3026.2(7)

28.3(3)

-721.8(8)

3140.5(6)

3435.5(7)

24.1(2)

-2708.3(8)

8321.7(6)

2874.5(7)

26.7(3)

4874.9(9)

7453.5(7)

3270.1(8)

32.9(3)

-2115.8(10)

6749.3(8)

3673.3(8)

37.6(3)

Na3

3719.5(11)

1903.0(8)

5524.7(9)

14.5(3)

Na5

1576.8(12)

5310.3(10)

6972.7(10)

24.0(4)

Na1

1650.7(13)

7636.1(11)

5271.8(11)

28.5(4)

Na2

2946.8(13)

4104.8(10)

5176.1(11)

26.4(4)

Na4

587.0(18)

10256.9(12)

2849.1(13)

43.7(5)

3820(3)

5067(2)

4557(2)

31.0(9)

2835(3)

7034(2)

4509(3)

35.6(10)

316(3)

7358(3)

4387(3)

37.3(10)

-329(3)

9201(2)

3352(3)

38.3(11)

1672(3)

3814(2)

4226(3)

37.0(10)

6922(3)

692(2)

3659(3)

22.9(9)

3521(4)

6906(2)

4182(3)

27.7(10)

4220(3)

5508(3)

4229(3)

24.3(9)

6542(3)

1357(3)

3838(3)

23.1(9)

N00O

1926(4)

8773(3)

4550(3)

49.6(13)

C11

-417(4)

7429(3)

4066(3)

29.8(10)

6327(3)

-484(2)

4301(3)

37.5(10)

C13

629(3)

2125(3)

3925(3)

23.8(9)

4732(3)

6044(3)

3799(3)

23.1(9)

5767(4)

1402(3)

4359(3)

32.0(11)

4385(3)

6739(3)

3769(3)

25.4(10)

C16

1104(3)

3381(3)

4034(3)

26.0(10)

C10

-1582(3)

8147(2)

3329(3)

22.8(9)

C14

402(3)

2842(2)

3810(3)

22.0(9)

N00Y

4098(4)

3167(3)

4636(3)

47.6(13)

5125(4)

1477(3)

4755(3)

50.2(14)

6571(3)

52(3)

4022(3)

26.9(10)

C12

-881(3)

8729(3)

3352(3)

28.9(10)

C012

1657(4)

9334(3)

4699(3)

40.5(13)

2289(3)

1806(3)

4588(3)

46.6(13)

N014

1739(5)

5221(3)

5557(5)

64.3(17)

-1355(3)

7503(3)

3673(3)

27.0(10)

C15

1557(4)

1952(2)

4287(3)

30.5(11)

C017

1335(4)

10054(3)

4926(4)

49.4(15)

C018

4701(5)

3416(3)

4259(3)

39.6(13)

C019

1464(5)

5383(3)

4974(6)

62(2)

N01A

1569(6)

9317(5)

2328(5)

89(2)

N01B

2152(6)

10977(5)

2759(5)

92(2)

C01C

5452(5)

3739(3)

3813(4)

50.7(16)

N01D

-61(6)

5036(6)

7557(4)

105(3)

C01E

1134(8)

5590(4)

4197(6)

99(4)

C01F

2878(8)

11328(6)

2762(6)

95(3)

C01G

2051(7)

8826(5)

2444(5)

72(2)

C01H

-529(6)

5142(7)

8099(5)

91(3)

C01I

-1068(6)

5285(8)

8772(5)

114(5)

C01J

3859(12)

11730(8)

2735(9)

183(9)

C17

2685(13)

8231(9)

2667(9)

183(9)

Table 3 Anisotropic Displacement Parameters (Å²×10³) for GdMNT_0m. The Anisotropic displacement factor exponent takes the form: -2π²[h²a*²U₁₁+2hka*b*U₁₂+…].
Atom	U₁₁	U₂₂	U₃₃	U₂₃	U₁₃	U₁₂
Gd01	18.71(12)	15.67(12)	22.47(14)	-0.63(8)	4.42(8)	0.03(7)
S7	24.4(5)	17.0(5)	33.7(6)	2.6(5)	-1.5(5)	-0.9(4)
S2	22.0(5)	20.0(5)	27.7(6)	2.7(4)	6.8(4)	0.5(4)
S4	23.0(5)	18.2(5)	28.2(6)	-0.2(4)	6.9(4)	2.5(4)
S3	29.1(6)	17.0(5)	40.0(7)	-0.1(5)	14.6(5)	-0.3(4)
S8	24.5(6)	17.5(5)	30.0(6)	-2.0(4)	-2.4(5)	2.9(4)
S6	21.1(5)	19.7(5)	39.1(7)	-4.1(5)	-3.3(5)	1.4(4)
S1	31.2(6)	21.4(6)	47.4(8)	6.2(5)	19.6(5)	4.2(5)
S5	41.2(7)	38.7(7)	32.0(7)	15.7(6)	-10.6(6)	-14.1(6)
Na3	10.8(7)	18.3(8)	14.4(8)	2.2(6)	1.8(6)	-2.7(6)
Na5	21.6(8)	32.4(10)	18.3(9)	12.0(7)	3.5(7)	10.7(7)
Na1	22.0(9)	36.7(11)	26.7(10)	-3.3(8)	1.3(7)	2.6(8)
Na2	26.7(9)	22.4(9)	30.0(10)	2.5(8)	2.0(7)	-4.5(7)
Na4	60.8(15)	28.7(11)	41.1(13)	-2.4(9)	-5.6(11)	6.9(10)
N2	31(2)	29(2)	34(2)	4.7(18)	11.6(18)	-3.4(18)
N1	29(2)	38(2)	41(3)	-2(2)	13(2)	1.3(18)
N5	33(2)	37(2)	41(3)	5(2)	-8(2)	0.4(19)
N6	26(2)	30(2)	58(3)	4(2)	-5(2)	-2.0(19)
N8	40(3)	25(2)	45(3)	-3(2)	-8(2)	-3.8(19)
C5	22(2)	21(2)	26(2)	1.0(18)	3.5(17)	-3.5(17)
C3	25(2)	23(2)	36(3)	3(2)	6(2)	-0.2(18)
C4	22(2)	27(2)	25(2)	-1.8(19)	2.7(18)	0.3(18)
C6	20(2)	26(2)	23(2)	3.1(19)	2.2(17)	-3.2(18)
N00O	53(3)	42(3)	53(3)	5(2)	1(3)	-4(2)
C11	35(3)	29(2)	26(3)	3(2)	0(2)	-1(2)
N3	37(2)	28(2)	49(3)	7(2)	13(2)	-1.7(19)
C13	20(2)	22(2)	29(3)	0.4(19)	3.1(18)	0.3(18)
C2	21(2)	25(2)	23(2)	2.6(18)	4.8(17)	-4.3(18)
C8	33(3)	23(2)	40(3)	1(2)	11(2)	-1(2)
C1	22(2)	26(2)	28(3)	0(2)	6.6(18)	-0.3(18)
C16	31(2)	19(2)	29(3)	-0.5(19)	-3.7(19)	1.8(19)
C10	21(2)	27(2)	21(2)	-5.6(18)	2.5(17)	-2.0(17)
C14	22(2)	19(2)	26(2)	-0.9(18)	2.4(17)	1.0(17)
N00Y	51(3)	45(3)	47(3)	-7(2)	-1(3)	9(2)
N4	53(3)	32(3)	67(4)	2(2)	36(3)	-2(2)
C7	23(2)	27(2)	30(3)	2(2)	3.2(19)	2.0(19)
C12	23(2)	32(3)	32(3)	0(2)	-0.7(19)	6(2)
C012	34(3)	42(3)	45(3)	15(3)	-4(2)	-6(2)
N7	28(2)	28(2)	83(4)	7(2)	-13(2)	-1.5(19)
N014	63(4)	35(3)	96(5)	1(3)	12(4)	12(3)
C9	27(2)	33(3)	21(2)	3(2)	0.6(18)	-1(2)
C15	29(3)	17(2)	45(3)	0(2)	0(2)	-1.1(18)
C017	40(3)	46(3)	61(4)	14(3)	-8(3)	3(3)
C018	52(3)	28(3)	39(3)	-3(2)	-3(3)	12(2)
C019	50(4)	22(3)	114(7)	-10(4)	5(4)	4(3)
N01A	93(6)	78(5)	98(6)	10(4)	17(5)	36(4)
N01B	79(5)	87(6)	109(7)	-19(5)	-2(5)	-1(5)
C01C	72(4)	29(3)	52(4)	4(3)	18(3)	15(3)
N01D	96(6)	162(9)	55(5)	6(5)	-12(4)	38(6)
C01E	125(8)	36(4)	132(9)	0(5)	-62(7)	-4(4)
C01F	105(8)	90(7)	90(7)	-14(6)	-3(6)	-8(6)
C01G	79(6)	75(5)	64(5)	0(4)	13(4)	19(5)
C01H	63(5)	141(9)	68(6)	-30(6)	-12(4)	22(6)
C01I	48(5)	213(14)	82(7)	-71(8)	5(4)	10(6)
C01J	270(20)	124(11)	153(13)	30(10)	-72(14)	-119(13)
C17	196(16)	182(15)	175(15)	65(12)	44(13)	147(14)

Table 3 Anisotropic Displacement Parameters (Å²×10³) for GdMNT_0m. The Anisotropic displacement factor exponent takes the form: -2π²[h²a*²U₁₁+2hka*b*U₁₂+…].

Atom

U₁₁

U₂₂

U₃₃

U₂₃

U₁₃

U₁₂

Gd01

18.71(12)

15.67(12)

22.47(14)

-0.63(8)

4.42(8)

0.03(7)

24.4(5)

17.0(5)

33.7(6)

2.6(5)

-1.5(5)

-0.9(4)

22.0(5)

20.0(5)

27.7(6)

2.7(4)

6.8(4)

0.5(4)

23.0(5)

18.2(5)

28.2(6)

-0.2(4)

6.9(4)

2.5(4)

29.1(6)

17.0(5)

40.0(7)

-0.1(5)

14.6(5)

-0.3(4)

24.5(6)

17.5(5)

30.0(6)

-2.0(4)

-2.4(5)

2.9(4)

21.1(5)

19.7(5)

39.1(7)

-4.1(5)

-3.3(5)

1.4(4)

31.2(6)

21.4(6)

47.4(8)

6.2(5)

19.6(5)

4.2(5)

41.2(7)

38.7(7)

32.0(7)

15.7(6)

-10.6(6)

-14.1(6)

Na3

10.8(7)

18.3(8)

14.4(8)

2.2(6)

1.8(6)

-2.7(6)

Na5

21.6(8)

32.4(10)

18.3(9)

12.0(7)

3.5(7)

10.7(7)

Na1

22.0(9)

36.7(11)

26.7(10)

-3.3(8)

1.3(7)

2.6(8)

Na2

26.7(9)

22.4(9)

30.0(10)

2.5(8)

2.0(7)

-4.5(7)

Na4

60.8(15)

28.7(11)

41.1(13)

-2.4(9)

-5.6(11)

6.9(10)

31(2)

29(2)

34(2)

4.7(18)

11.6(18)

-3.4(18)

29(2)

38(2)

41(3)

-2(2)

13(2)

1.3(18)

33(2)

37(2)

41(3)

5(2)

-8(2)

0.4(19)

26(2)

30(2)

58(3)

4(2)

-5(2)

-2.0(19)

40(3)

25(2)

45(3)

-3(2)

-8(2)

-3.8(19)

22(2)

21(2)

26(2)

1.0(18)

3.5(17)

-3.5(17)

25(2)

23(2)

36(3)

3(2)

6(2)

-0.2(18)

22(2)

27(2)

25(2)

-1.8(19)

2.7(18)

0.3(18)

20(2)

26(2)

23(2)

3.1(19)

2.2(17)

-3.2(18)

N00O

53(3)

42(3)

53(3)

5(2)

1(3)

-4(2)

C11

35(3)

29(2)

26(3)

3(2)

0(2)

-1(2)

37(2)

28(2)

49(3)

7(2)

13(2)

-1.7(19)

C13

20(2)

22(2)

29(3)

0.4(19)

3.1(18)

0.3(18)

21(2)

25(2)

23(2)

2.6(18)

4.8(17)

-4.3(18)

33(3)

23(2)

40(3)

1(2)

11(2)

-1(2)

22(2)

26(2)

28(3)

0(2)

6.6(18)

-0.3(18)

C16

31(2)

19(2)

29(3)

-0.5(19)

-3.7(19)

1.8(19)

C10

21(2)

27(2)

21(2)

-5.6(18)

2.5(17)

-2.0(17)

C14

22(2)

19(2)

26(2)

-0.9(18)

2.4(17)

1.0(17)

N00Y

51(3)

45(3)

47(3)

-7(2)

-1(3)

9(2)

53(3)

32(3)

67(4)

2(2)

36(3)

-2(2)

23(2)

27(2)

30(3)

2(2)

3.2(19)

2.0(19)

C12

23(2)

32(3)

0(2)

-0.7(19)

6(2)

C012

34(3)

42(3)

45(3)

15(3)

-4(2)

-6(2)

28(2)

83(4)

7(2)

-13(2)

-1.5(19)

N014

63(4)

35(3)

96(5)

1(3)

12(4)

12(3)

27(2)

33(3)

21(2)

3(2)

0.6(18)

-1(2)

C15

29(3)

17(2)

45(3)

0(2)

-1.1(18)

C017

40(3)

46(3)

61(4)

14(3)

-8(3)

3(3)

C018

52(3)

28(3)

39(3)

-3(2)

-3(3)

12(2)

C019

50(4)

22(3)

114(7)

-10(4)

5(4)

4(3)

N01A

93(6)

78(5)

98(6)

10(4)

17(5)

36(4)

N01B

79(5)

87(6)

109(7)

-19(5)

-2(5)

-1(5)

C01C

72(4)

29(3)

52(4)

4(3)

18(3)

15(3)

N01D

96(6)

162(9)

55(5)

6(5)

-12(4)

38(6)

C01E

125(8)

36(4)

132(9)

0(5)

-62(7)

-4(4)

C01F

105(8)

90(7)

-14(6)

-3(6)

-8(6)

C01G

79(6)

75(5)

64(5)

0(4)

13(4)

19(5)

C01H

63(5)

141(9)

68(6)

-30(6)

-12(4)

22(6)

C01I

48(5)

213(14)

82(7)

-71(8)

5(4)

10(6)

C01J

270(20)

124(11)

153(13)

30(10)

-72(14)

-119(13)

C17

196(16)

182(15)

175(15)

65(12)

44(13)

147(14)

Table 4 Bond Lengths for GdMNT_0m.
Atom	Atom	Length/Å	Atom	Atom	Length/Å
Gd01	S7¹	2.8743(12)	Na2	N8	2.429(5)
Gd01	S2²	2.8901(11)	Na2	N00Y	2.541(5)
Gd01	S4	2.8093(11)	Na2	N014	2.731(6)
Gd01	S3	2.8338(11)	Na2	C019	3.113(7)
Gd01	S8¹	2.8888(11)	Na4	N6	2.488(5)
Gd01	S6³	2.8580(12)	Na4	N01A	2.391(8)
Gd01	S1²	2.8462(12)	Na4	N01B	2.526(9)
Gd01	S5³	2.8333(13)	N2	C4	1.145(6)
Gd01	Na1⁴	3.9336(19)	N1	C3	1.144(7)
S7	Na1⁵	3.190(2)	N5	C11	1.140(6)
S7	Na4⁶	2.888(2)	N6	C12	1.149(7)
S7	C13	1.739(5)	N8	C16	1.154(6)
S2	Na2⁴	3.081(2)	C5	C6	1.367(6)
S2	Na4³	2.906(3)	C5	C7	1.430(6)
S2	C2	1.742(5)	C3	C1	1.443(6)
S4	Na1⁴	2.927(2)	C4	C2	1.439(6)
S4	C6	1.729(5)	C6	C8	1.429(7)
S3	Na5⁷	2.952(2)	N00O	C012	1.129(8)
S3	C5	1.735(5)	C11	C9	1.442(7)
S8	Na5⁵	3.148(2)	N3	C7	1.154(6)
S8	Na1⁵	3.006(2)	C13	C14	1.366(6)
S8	C14	1.738(5)	C13	C15	1.433(7)
S6	Na3⁵	3.210(2)	C2	C1	1.360(7)
S6	Na5⁸	3.109(2)	C8	N4	1.150(7)
S6	C10	1.739(5)	C16	C14	1.424(6)
S1	Na3⁴	3.047(2)	C10	C12	1.436(7)
S1	C1	1.728(5)	C10	C9	1.359(7)
S5	Na2⁵	2.832(2)	N00Y	C018	1.171(8)
S5	C9	1.731(5)	C012	C017	1.453(9)
Na3	Na2	4.217(2)	N7	C15	1.147(7)
Na3	N3⁹	2.624(5)	N014	C019	1.120(10)
Na3	N00Y	2.855(6)	C018	C01C	1.443(9)
Na3	N4	2.517(5)	C019	C01E	1.474(13)
Na3	N7	2.517(5)	N01A	C01G	1.132(10)
Na5	N014	2.513(8)	N01B	C01F	1.184(10)
Na5	N01D	2.551(10)	N01D	C01H	1.183(10)
Na1	N1	2.410(5)	C01F	C01J	1.533(13)
Na1	N5	2.408(5)	C01G	C17	1.439(13)
Na1	N00O	2.479(6)	C01H	C01I	1.442(10)
Na2	N2	2.415(4)

Table 4 Bond Lengths for GdMNT_0m.

Atom

Length/Å

Atom

Length/Å

Gd01

S7¹

2.8743(12)

Na2

2.429(5)

Gd01

S2²

2.8901(11)

Na2

N00Y

2.541(5)

Gd01

2.8093(11)

Na2

N014

2.731(6)

Gd01

2.8338(11)

Na2

C019

3.113(7)

Gd01

S8¹

2.8888(11)

Na4

2.488(5)

Gd01

S6³

2.8580(12)

Na4

N01A

2.391(8)

Gd01

S1²

2.8462(12)

Na4

N01B

2.526(9)

Gd01

S5³

2.8333(13)

1.145(6)

Gd01

Na1⁴

3.9336(19)

1.144(7)

Na1⁵

3.190(2)

C11

1.140(6)

Na4⁶

2.888(2)

C12

1.149(7)

C13

1.739(5)

C16

1.154(6)

Na2⁴

3.081(2)

1.367(6)

Na4³

2.906(3)

1.430(6)

1.742(5)

1.443(6)

Na1⁴

2.927(2)

1.439(6)

1.729(5)

1.429(7)

Na5⁷

2.952(2)

N00O

C012

1.129(8)

1.735(5)

C11

1.442(7)

Na5⁵

3.148(2)

1.154(6)

Na1⁵

3.006(2)

C13

C14

1.366(6)

C14

1.738(5)

C13

C15

1.433(7)

Na3⁵

3.210(2)

1.360(7)

Na5⁸

3.109(2)

1.150(7)

C10

1.739(5)

C16

C14

1.424(6)

Na3⁴

3.047(2)

C10

C12

1.436(7)

1.728(5)

C10

1.359(7)

Na2⁵

2.832(2)

N00Y

C018

1.171(8)

1.731(5)

C012

C017

1.453(9)

Na3

Na2

4.217(2)

C15

1.147(7)

Na3

N3⁹

2.624(5)

N014

C019

1.120(10)

Na3

N00Y

2.855(6)

C018

C01C

1.443(9)

Na3

2.517(5)

C019

C01E

1.474(13)

Na3

2.517(5)

N01A

C01G

1.132(10)

Na5

N014

2.513(8)

N01B

C01F

1.184(10)

Na5

N01D

2.551(10)

N01D

C01H

1.183(10)

Na1

2.410(5)

C01F

C01J

1.533(13)

Na1

2.408(5)

C01G

C17

1.439(13)

Na1

N00O

2.479(6)

C01H

C01I

1.442(10)

Na2

2.415(4)

¹1+X,+Y,+Z; ²3/2-X,-1/2+Y,1/2-Z; ³1/2-X,-1/2+Y,1/2-Z; ⁴1-X,1-Y,1-Z; ⁵-X,1-Y,1-Z; ⁶+X,-1+Y,+Z; ⁷1/2+X,1/2-Y,-1/2+Z; ⁸-1/2+X,3/2-Y,-1/2+Z; ⁹1-X,-Y,1-Z

Table 5 Bond Angles for GdMNT_0m.
Atom	Atom	Atom	Angle/˚	Atom	Atom	Atom	Angle/˚
S7¹	Gd01	S2²	86.66(3)	N1	Na1	S7⁶	174.23(14)
S7¹	Gd01	S8¹	69.50(3)	N1	Na1	S4³	91.51(13)
S7¹	Gd01	Na1³	53.15(4)	N1	Na1	S8⁶	121.05(14)
S2²	Gd01	Na1³	135.86(4)	N1	Na1	N00O	88.99(18)
S4	Gd01	S7¹	95.60(3)	N5	Na1	Gd01³	127.23(13)
S4	Gd01	S2²	136.59(3)	N5	Na1	S7⁶	89.45(13)
S4	Gd01	S3	73.02(3)	N5	Na1	S4³	170.13(14)
S4	Gd01	S8¹	80.72(3)	N5	Na1	S8⁶	93.24(13)
S4	Gd01	S6⁴	72.98(3)	N5	Na1	N1	92.99(18)
S4	Gd01	S1²	150.93(3)	N5	Na1	N00O	88.48(18)
S4	Gd01	S5⁴	86.67(4)	N00O	Na1	Gd01³	110.26(15)
S4	Gd01	Na1³	47.96(4)	N00O	Na1	S7⁶	85.85(15)
S3	Gd01	S7¹	71.31(4)	N00O	Na1	S4³	100.38(14)
S3	Gd01	S2²	66.75(3)	N00O	Na1	S8⁶	149.72(16)
S3	Gd01	S8¹	129.70(4)	S2³	Na2	Na3	80.38(5)
S3	Gd01	S6⁴	138.77(3)	S2³	Na2	C019	112.02(18)
S3	Gd01	S1²	135.49(3)	S5⁶	Na2	S2³	71.37(5)
S3	Gd01	Na1³	81.86(4)	S5⁶	Na2	Na3	58.03(5)
S8¹	Gd01	S2²	138.69(3)	S5⁶	Na2	C019	102.81(18)
S8¹	Gd01	Na1³	49.41(4)	N2	Na2	S2³	92.14(12)
S6⁴	Gd01	S7¹	134.72(3)	N2	Na2	S5⁶	161.07(14)
S6⁴	Gd01	S2²	131.84(4)	N2	Na2	Na3	129.88(12)
S6⁴	Gd01	S8¹	65.48(3)	N2	Na2	N8	101.84(17)
S6⁴	Gd01	Na1³	92.23(4)	N2	Na2	N00Y	90.19(18)
S1²	Gd01	S7¹	90.72(4)	N2	Na2	N014	82.88(18)
S1²	Gd01	S2²	71.99(3)	N2	Na2	C019	74.24(18)
S1²	Gd01	S8¹	75.01(4)	N8	Na2	S2³	165.47(14)
S1²	Gd01	S6⁴	82.43(4)	N8	Na2	S5⁶	94.18(13)
S1²	Gd01	Na1³	119.79(4)	N8	Na2	Na3	93.39(12)
S5⁴	Gd01	S7¹	153.83(4)	N8	Na2	N00Y	91.90(18)
S5⁴	Gd01	S2²	74.25(4)	N8	Na2	N014	84.7(2)
S5⁴	Gd01	S3	84.60(4)	N8	Na2	C019	68.85(19)
S5⁴	Gd01	S8¹	136.31(4)	N00Y	Na2	S2³	91.96(14)
S5⁴	Gd01	S6⁴	70.83(4)	N00Y	Na2	S5⁶	99.36(15)
S5⁴	Gd01	S1²	99.90(5)	N00Y	Na2	Na3	41.35(14)
S5⁴	Gd01	Na1³	134.63(4)	N00Y	Na2	N014	171.5(2)
Gd01⁵	S7	Na1⁶	80.70(4)	N00Y	Na2	C019	151.4(2)
Gd01⁵	S7	Na4⁷	93.94(6)	N014	Na2	S2³	93.22(18)
Na4⁷	S7	Na1⁶	161.68(7)	N014	Na2	S5⁶	88.69(16)
C13	S7	Gd01⁵	105.23(16)	N014	Na2	Na3	146.51(16)
C13	S7	Na1⁶	85.06(16)	N014	Na2	C019	20.8(2)
C13	S7	Na4⁷	113.26(17)	C019	Na2	Na3	153.88(14)
Gd01⁸	S2	Na2³	101.35(5)	S7¹⁵	Na4	S2¹⁰	86.11(7)
Gd01⁸	S2	Na4⁴	93.23(5)	N6	Na4	S7¹⁵	100.22(14)
Na4⁴	S2	Na2³	165.27(7)	N6	Na4	S2¹⁰	100.42(13)
C2	S2	Gd01⁸	107.93(16)	N6	Na4	N01B	150.4(3)
C2	S2	Na2³	92.40(16)	N01A	Na4	S7¹⁵	165.7(2)
C2	S2	Na4⁴	85.00(16)	N01A	Na4	S2¹⁰	107.3(2)
Gd01	S4	Na1³	86.57(5)	N01A	Na4	N6	82.6(2)
C6	S4	Gd01	108.62(16)	N01A	Na4	N01B	82.2(3)
C6	S4	Na1³	90.80(16)	N01B	Na4	S7¹⁵	88.9(2)
Gd01	S3	Na5⁹	118.65(6)	N01B	Na4	S2¹⁰	108.3(2)
C5	S3	Gd01	107.84(15)	C4	N2	Na2	176.5(4)
C5	S3	Na5⁹	93.26(16)	C3	N1	Na1	163.0(4)
Gd01⁵	S8	Na5⁶	116.37(5)	C11	N5	Na1	158.0(4)
Gd01⁵	S8	Na1⁶	83.70(5)	C12	N6	Na4	158.0(4)
Na1⁶	S8	Na5⁶	115.92(6)	C16	N8	Na2	144.2(4)
C14	S8	Gd01⁵	105.26(15)	C6	C5	S3	125.0(3)
C14	S8	Na5⁶	133.41(16)	C6	C5	C7	119.6(4)
C14	S8	Na1⁶	87.52(16)	C7	C5	S3	115.4(3)
Gd01¹⁰	S6	Na3⁶	86.50(4)	N1	C3	C1	179.6(6)
Gd01¹⁰	S6	Na5¹¹	118.57(5)	N2	C4	C2	178.2(5)
Na5¹¹	S6	Na3⁶	114.44(5)	C5	C6	S4	125.2(3)
C10	S6	Gd01¹⁰	106.17(16)	C5	C6	C8	119.8(4)
C10	S6	Na3⁶	88.63(16)	C8	C6	S4	115.0(3)
C10	S6	Na5¹¹	129.79(16)	C012	N00O	Na1	126.3(5)
Gd01⁸	S1	Na3³	89.89(5)	N5	C11	C9	178.4(6)
C1	S1	Gd01⁸	108.97(16)	C7	N3	Na3¹²	154.8(4)
C1	S1	Na3³	100.82(18)	C14	C13	S7	123.3(4)
Na2⁶	S5	Gd01¹⁰	109.31(6)	C14	C13	C15	118.2(4)
C9	S5	Gd01¹⁰	106.89(16)	C15	C13	S7	118.1(3)
C9	S5	Na2⁶	134.46(17)	C4	C2	S2	116.3(3)
S6⁶	Na3	Na2	97.86(5)	C1	C2	S2	124.7(3)
S1³	Na3	S6⁶	73.80(5)	C1	C2	C4	119.0(4)
S1³	Na3	Na2	82.97(5)	N4	C8	C6	175.8(6)
N3¹²	Na3	S6⁶	75.93(11)	C3	C1	S1	115.8(4)
N3¹²	Na3	S1³	108.73(12)	C2	C1	S1	126.2(4)
N3¹²	Na3	Na2	164.05(12)	C2	C1	C3	118.1(4)
N3¹²	Na3	N00Y	151.20(16)	N8	C16	C14	179.0(6)
N00Y	Na3	S6⁶	132.63(12)	C12	C10	S6	117.1(4)
N00Y	Na3	S1³	86.74(12)	C9	C10	S6	123.3(4)
N00Y	Na3	Na2	36.02(11)	C9	C10	C12	119.6(4)
N4	Na3	S6⁶	142.64(14)	C13	C14	S8	123.6(4)
N4	Na3	S1³	91.13(15)	C13	C14	C16	118.7(4)
N4	Na3	Na2	114.32(12)	C16	C14	S8	117.6(3)
N4	Na3	N3¹²	77.11(15)	Na2	N00Y	Na3	102.6(2)
N4	Na3	N00Y	78.48(16)	C018	N00Y	Na3	140.7(4)
N7	Na3	S6⁶	102.41(14)	C018	N00Y	Na2	114.0(4)
N7	Na3	S1³	159.71(13)	C8	N4	Na3	168.4(4)
N7	Na3	Na2	77.77(11)	N3	C7	C5	176.5(5)
N7	Na3	N3¹²	89.11(16)	N6	C12	C10	178.1(6)
N7	Na3	N00Y	81.48(17)	N00O	C012	C017	177.3(7)
N7	Na3	N4	102.5(2)	C15	N7	Na3	158.4(5)
S3¹³	Na5	S8⁶	146.34(8)	Na5	N014	Na2	111.7(3)
S3¹³	Na5	S6¹⁴	86.92(6)	C019	N014	Na5	148.3(6)
S6¹⁴	Na5	S8⁶	59.57(5)	C019	N014	Na2	99.2(5)
N014	Na5	S3¹³	121.00(16)	C11	C9	S5	116.7(4)
N014	Na5	S8⁶	83.05(14)	C10	C9	S5	124.7(4)
N014	Na5	S6¹⁴	121.37(16)	C10	C9	C11	118.7(4)
N014	Na5	N01D	119.9(2)	N7	C15	C13	178.6(6)
N01D	Na5	S3¹³	98.42(19)	N00Y	C018	C01C	178.2(7)
N01D	Na5	S8⁶	86.9(2)	N014	C019	Na2	60.0(4)
N01D	Na5	S6¹⁴	102.6(2)	N014	C019	C01E	178.1(9)
S7⁶	Na1	Gd01³	46.14(3)	C01E	C019	Na2	118.4(6)
S4³	Na1	Gd01³	45.47(3)	C01G	N01A	Na4	147.0(8)
S4³	Na1	S7⁶	86.90(6)	C01F	N01B	Na4	176.0(9)
S4³	Na1	S8⁶	76.92(5)	C01H	N01D	Na5	143.3(9)
S8⁶	Na1	Gd01³	46.88(3)	N01B	C01F	C01J	175.3(13)
S8⁶	Na1	S7⁶	63.96(5)	N01A	C01G	C17	174.1(12)
N1	Na1	Gd01³	134.27(14)	N01D	C01H	C01I	177.8(11)

Table 5 Bond Angles for GdMNT_0m.

Atom

Angle/˚

Atom

Angle/˚

S7¹

Gd01

S2²

86.66(3)

Na1

S7⁶

174.23(14)

S7¹

Gd01

S8¹

69.50(3)

Na1

S4³

91.51(13)

S7¹

Gd01

Na1³

53.15(4)

Na1

S8⁶

121.05(14)

S2²

Gd01

Na1³

135.86(4)

Na1

N00O

88.99(18)

Gd01

S7¹

95.60(3)

Na1

Gd01³

127.23(13)

Gd01

S2²

136.59(3)

Na1

S7⁶

89.45(13)

Gd01

73.02(3)

Na1

S4³

170.13(14)

Gd01

S8¹

80.72(3)

Na1

S8⁶

93.24(13)

Gd01

S6⁴

72.98(3)

Na1

92.99(18)

Gd01

S1²

150.93(3)

Na1

N00O

88.48(18)

Gd01

S5⁴

86.67(4)

N00O

Na1

Gd01³

110.26(15)

Gd01

Na1³

47.96(4)

N00O

Na1

S7⁶

85.85(15)

Gd01

S7¹

71.31(4)

N00O

Na1

S4³

100.38(14)

Gd01

S2²

66.75(3)

N00O

Na1

S8⁶

149.72(16)

Gd01

S8¹

129.70(4)

S2³

Na2

Na3

80.38(5)

Gd01

S6⁴

138.77(3)

S2³

Na2

C019

112.02(18)

Gd01

S1²

135.49(3)

S5⁶

Na2

S2³

71.37(5)

Gd01

Na1³

81.86(4)

S5⁶

Na2

Na3

58.03(5)

S8¹

Gd01

S2²

138.69(3)

S5⁶

Na2

C019

102.81(18)

S8¹

Gd01

Na1³

49.41(4)

Na2

S2³

92.14(12)

S6⁴

Gd01

S7¹

134.72(3)

Na2

S5⁶

161.07(14)

S6⁴

Gd01

S2²

131.84(4)

Na2

Na3

129.88(12)

S6⁴

Gd01

S8¹

65.48(3)

Na2

101.84(17)

S6⁴

Gd01

Na1³

92.23(4)

Na2

N00Y

90.19(18)

S1²

Gd01

S7¹

90.72(4)

Na2

N014

82.88(18)

S1²

Gd01

S2²

71.99(3)

Na2

C019

74.24(18)

S1²

Gd01

S8¹

75.01(4)

Na2

S2³

165.47(14)

S1²

Gd01

S6⁴

82.43(4)

Na2

S5⁶

94.18(13)

S1²

Gd01

Na1³

119.79(4)

Na2

Na3

93.39(12)

S5⁴

Gd01

S7¹

153.83(4)

Na2

N00Y

91.90(18)

S5⁴

Gd01

S2²

74.25(4)

Na2

N014

84.7(2)

S5⁴

Gd01

84.60(4)

Na2

C019

68.85(19)

S5⁴

Gd01

S8¹

136.31(4)

N00Y

Na2

S2³

91.96(14)

S5⁴

Gd01

S6⁴

70.83(4)

N00Y

Na2

S5⁶

99.36(15)

S5⁴

Gd01

S1²

99.90(5)

N00Y

Na2

Na3

41.35(14)

S5⁴

Gd01

Na1³

134.63(4)

N00Y

Na2

N014

171.5(2)

Gd01⁵

Na1⁶

80.70(4)

N00Y

Na2

C019

151.4(2)

Gd01⁵

Na4⁷

93.94(6)

N014

Na2

S2³

93.22(18)

Na4⁷

Na1⁶

161.68(7)

N014

Na2

S5⁶

88.69(16)

C13

Gd01⁵

105.23(16)

N014

Na2

Na3

146.51(16)

C13

Na1⁶

85.06(16)

N014

Na2

C019

20.8(2)

C13

Na4⁷

113.26(17)

C019

Na2

Na3

153.88(14)

Gd01⁸

Na2³

101.35(5)

S7¹⁵

Na4

S2¹⁰

86.11(7)

Gd01⁸

Na4⁴

93.23(5)

Na4

S7¹⁵

100.22(14)

Na4⁴

Na2³

165.27(7)

Na4

S2¹⁰

100.42(13)

Gd01⁸

107.93(16)

Na4

N01B

150.4(3)

Na2³

92.40(16)

N01A

Na4

S7¹⁵

165.7(2)

Na4⁴

85.00(16)

N01A

Na4

S2¹⁰

107.3(2)

Gd01

Na1³

86.57(5)

N01A

Na4

82.6(2)

Gd01

108.62(16)

N01A

Na4

N01B

82.2(3)

Na1³

90.80(16)

N01B

Na4

S7¹⁵

88.9(2)

Gd01

Na5⁹

118.65(6)

N01B

Na4

S2¹⁰

108.3(2)

Gd01

107.84(15)

Na2

176.5(4)

Na5⁹

93.26(16)

Na1

163.0(4)

Gd01⁵

Na5⁶

116.37(5)

C11

Na1

158.0(4)

Gd01⁵

Na1⁶

83.70(5)

C12

Na4

158.0(4)

Na1⁶

Na5⁶

115.92(6)

C16

Na2

144.2(4)

C14

Gd01⁵

105.26(15)

125.0(3)

C14

Na5⁶

133.41(16)

119.6(4)

C14

Na1⁶

87.52(16)

115.4(3)

Gd01¹⁰

Na3⁶

86.50(4)

179.6(6)

Gd01¹⁰

Na5¹¹

118.57(5)

178.2(5)

Na5¹¹

Na3⁶

114.44(5)

125.2(3)

C10

Gd01¹⁰

106.17(16)

119.8(4)

C10

Na3⁶

88.63(16)

115.0(3)

C10

Na5¹¹

129.79(16)

C012

N00O

Na1

126.3(5)

Gd01⁸

Na3³

89.89(5)

C11

178.4(6)

Gd01⁸

108.97(16)

Na3¹²

154.8(4)

Na3³

100.82(18)

C14

C13

123.3(4)

Na2⁶

Gd01¹⁰

109.31(6)

C14

C13

C15

118.2(4)

Gd01¹⁰

106.89(16)

C15

C13

118.1(3)

Na2⁶

134.46(17)

116.3(3)

S6⁶

Na3

Na2

97.86(5)

124.7(3)

S1³

Na3

S6⁶

73.80(5)

119.0(4)

S1³

Na3

Na2

82.97(5)

175.8(6)

N3¹²

Na3

S6⁶

75.93(11)

115.8(4)

N3¹²

Na3

S1³

108.73(12)

126.2(4)

N3¹²

Na3

Na2

164.05(12)

118.1(4)

N3¹²

Na3

N00Y

151.20(16)

C16

C14

179.0(6)

N00Y

Na3

S6⁶

132.63(12)

C12

C10

117.1(4)

N00Y

Na3

S1³

86.74(12)

C10

123.3(4)

N00Y

Na3

Na2

36.02(11)

C10

C12

119.6(4)

Na3

S6⁶

142.64(14)

C13

C14

123.6(4)

Na3

S1³

91.13(15)

C13

C14

C16

118.7(4)

Na3

Na2

114.32(12)

C16

C14

117.6(3)

Na3

N3¹²

77.11(15)

Na2

N00Y

Na3

102.6(2)

Na3

N00Y

78.48(16)

C018

N00Y

Na3

140.7(4)

Na3

S6⁶

102.41(14)

C018

N00Y

Na2

114.0(4)

Na3

S1³

159.71(13)

Na3

168.4(4)

Na3

Na2

77.77(11)

176.5(5)

Na3

N3¹²

89.11(16)

C12

C10

178.1(6)

Na3

N00Y

81.48(17)

N00O

C012

C017

177.3(7)

Na3

102.5(2)

C15

Na3

158.4(5)

S3¹³

Na5

S8⁶

146.34(8)

Na5

N014

Na2

111.7(3)

S3¹³

Na5

S6¹⁴

86.92(6)

C019

N014

Na5

148.3(6)

S6¹⁴

Na5

S8⁶

59.57(5)

C019

N014

Na2

99.2(5)

N014

Na5

S3¹³

121.00(16)

C11

116.7(4)

N014

Na5

S8⁶

83.05(14)

C10

124.7(4)

N014

Na5

S6¹⁴

121.37(16)

C10

C11

118.7(4)

N014

Na5

N01D

119.9(2)

C15

C13

178.6(6)

N01D

Na5

S3¹³

98.42(19)

N00Y

C018

C01C

178.2(7)

N01D

Na5

S8⁶

86.9(2)

N014

C019

Na2

60.0(4)

N01D

Na5

S6¹⁴

102.6(2)

N014

C019

C01E

178.1(9)

S7⁶

Na1

Gd01³

46.14(3)

C01E

C019

Na2

118.4(6)

S4³

Na1

Gd01³

45.47(3)

C01G

N01A

Na4

147.0(8)

S4³

Na1

S7⁶

86.90(6)

C01F

N01B

Na4

176.0(9)

S4³

Na1

S8⁶

76.92(5)

C01H

N01D

Na5

143.3(9)

S8⁶

Na1

Gd01³

46.88(3)

N01B

C01F

C01J

175.3(13)

S8⁶

Na1

S7⁶

63.96(5)

N01A

C01G

C17

174.1(12)

Na1

Gd01³

134.27(14)

N01D

C01H

C01I

177.8(11)

¹1+X,+Y,+Z; ²3/2-X,-1/2+Y,1/2-Z; ³1-X,1-Y,1-Z; ⁴1/2-X,-1/2+Y,1/2-Z; ⁵-1+X,+Y,+Z; ⁶-X,1-Y,1-Z; ⁷+X,-1+Y,+Z; ⁸3/2-X,1/2+Y,1/2-Z; ⁹1/2+X,1/2-Y,-1/2+Z; ¹⁰1/2-X,1/2+Y,1/2-Z; ¹¹-1/2+X,3/2-Y,-1/2+Z; ¹²1-X,-Y,1-Z; ¹³-1/2+X,1/2-Y,1/2+Z; ¹⁴1/2+X,3/2-Y,1/2+Z; ¹⁵+X,1+Y,+Z

Table 6 Torsion Angles for GdMNT_0m.
A	B	C	D	Angle/˚	A	B	C	D	Angle/˚
Gd01¹	S7	C13	C14	29.4(5)	Na5⁶	S3	C5	C7	64.8(4)
Gd01¹	S7	C13	C15	-157.8(4)	Na5⁴	S8	C14	C13	-178.2(3)
Gd01²	S2	C2	C4	175.3(3)	Na5⁴	S8	C14	C16	4.3(5)
Gd01²	S2	C2	C1	-5.0(5)	Na5⁷	S6	C10	C12	5.1(5)
Gd01	S4	C6	C5	-4.5(5)	Na5⁷	S6	C10	C9	-176.6(3)
Gd01	S4	C6	C8	176.4(3)	Na5	N014	C019	Na2	-167.2(12)
Gd01	S3	C5	C6	4.7(5)	Na1⁴	S7	C13	C14	-49.5(4)
Gd01	S3	C5	C7	-173.7(3)	Na1⁴	S7	C13	C15	123.2(4)
Gd01¹	S8	C14	C13	-25.1(4)	Na1⁵	S4	C6	C5	-91.2(4)
Gd01¹	S8	C14	C16	157.4(3)	Na1⁵	S4	C6	C8	89.8(4)
Gd01³	S6	C10	C12	157.9(3)	Na1⁴	S8	C14	C13	57.7(4)
Gd01³	S6	C10	C9	-23.7(4)	Na1⁴	S8	C14	C16	-119.8(4)
Gd01²	S1	C1	C3	-176.8(3)	Na2⁵	S2	C2	C4	-82.0(4)
Gd01²	S1	C1	C2	2.6(5)	Na2⁵	S2	C2	C1	97.8(4)
Gd01³	S5	C9	C11	-160.3(3)	Na2⁴	S5	C9	C11	58.3(5)
Gd01³	S5	C9	C10	19.6(5)	Na2⁴	S5	C9	C10	-121.9(4)
S7	C13	C14	S8	-3.0(6)	Na4⁸	S7	C13	C14	130.6(4)
S7	C13	C14	C16	174.5(4)	Na4⁸	S7	C13	C15	-56.6(4)
S2	C2	C1	S1	1.8(7)	Na4⁹	S2	C2	C4	83.5(4)
S2	C2	C1	C3	-178.9(4)	Na4⁹	S2	C2	C1	-96.7(4)
S3	C5	C6	S4	-0.1(6)	C4	C2	C1	S1	-178.4(4)
S3	C5	C6	C8	178.9(4)	C4	C2	C1	C3	0.9(7)
S6	C10	C9	S5	3.2(6)	C7	C5	C6	S4	178.2(4)
S6	C10	C9	C11	-176.9(4)	C7	C5	C6	C8	-2.8(7)
Na3⁴	S6	C10	C12	-116.1(4)	C12	C10	C9	S5	-178.5(4)
Na3⁴	S6	C10	C9	62.2(4)	C12	C10	C9	C11	1.3(7)
Na3⁵	S1	C1	C3	89.6(4)	C15	C13	C14	S8	-175.7(4)
Na3⁵	S1	C1	C2	-91.1(5)	C15	C13	C14	C16	1.7(7)
Na5⁶	S3	C5	C6	-116.9(4)

Table 6 Torsion Angles for GdMNT_0m.

Angle/˚

Gd01¹

C13

C14

29.4(5)

Na5⁶

64.8(4)

Gd01¹

C13

C15

-157.8(4)

Na5⁴

C14

C13

-178.2(3)

Gd01²

175.3(3)

Na5⁴

C14

C16

4.3(5)

Gd01²

-5.0(5)

Na5⁷

C10

C12

5.1(5)

Gd01

-4.5(5)

Na5⁷

C10

-176.6(3)

Gd01

176.4(3)

Na5

N014

C019

Na2

-167.2(12)

Gd01

4.7(5)

Na1⁴

C13

C14

-49.5(4)

Gd01

-173.7(3)

Na1⁴

C13

C15

123.2(4)

Gd01¹

C14

C13

-25.1(4)

Na1⁵

-91.2(4)

Gd01¹

C14

C16

157.4(3)

Na1⁵

89.8(4)

Gd01³

C10

C12

157.9(3)

Na1⁴

C14

C13

57.7(4)

Gd01³

C10

-23.7(4)

Na1⁴

C14

C16

-119.8(4)

Gd01²

-176.8(3)

Na2⁵

-82.0(4)

Gd01²

2.6(5)

Na2⁵

97.8(4)

Gd01³

C11

-160.3(3)

Na2⁴

C11

58.3(5)

Gd01³

C10

19.6(5)

Na2⁴

C10

-121.9(4)

C13

C14

-3.0(6)

Na4⁸

C13

C14

130.6(4)

C13

C14

C16

174.5(4)

Na4⁸

C13

C15

-56.6(4)

1.8(7)

Na4⁹

83.5(4)

-178.9(4)

Na4⁹

-96.7(4)

-0.1(6)

-178.4(4)

178.9(4)

0.9(7)

C10

3.2(6)

178.2(4)

C10

C11

-176.9(4)

-2.8(7)

Na3⁴

C10

C12

-116.1(4)

C12

C10

-178.5(4)

Na3⁴

C10

62.2(4)

C12

C10

C11

1.3(7)

Na3⁵

89.6(4)

C15

C13

C14

-175.7(4)

Na3⁵

-91.1(5)

C15

C13

C14

C16

1.7(7)

Na5⁶

-116.9(4)

¹-1+X,+Y,+Z; ²3/2-X,1/2+Y,1/2-Z; ³1/2-X,1/2+Y,1/2-Z; ⁴-X,1-Y,1-Z; ⁵1-X,1-Y,1-Z; ⁶1/2+X,1/2-Y,-1/2+Z; ⁷-1/2+X,3/2-Y,-1/2+Z; ⁸+X,-1+Y,+Z; ⁹1/2-X,-1/2+Y,1/2-Z

Table 7 Hydrogen Atom Coordinates (Å×10⁴) and Isotropic Displacement Parameters (Å²×10³) for GdMNT_0m.
Atom	x	y	z	U(eq)
H01A	730.23	10180.78	4639.48	74
H01B	1842.73	10412.3	4819.66	74
H01C	1213.84	10054.08	5471.53	74
H01D	5347	3599.42	3278.07	76
H01E	6094.6	3566.07	3999.13	76
H01F	5422.73	4270.43	3858.13	76
H01G	1212.23	6116.62	4130.29	149
H01H	443.78	5458.98	4114.67	149
H01I	1527.01	5331.89	3827.67	149
H01J	-1770.42	5244.67	8650.13	171
H01K	-918.21	5778.17	8956.22	171
H01L	-880.3	4930.49	9167.7	171
H01M	3783.21	12161.6	2410.29	275
H01N	4350.93	11405.21	2526.58	275
H01O	4069.61	11879.09	3250.11	275
H17A	2572.33	7820.48	2319.15	275
H17B	2545.59	8080.19	3186.66	275
H17C	3368.34	8388.25	2648.86	275

Table 7 Hydrogen Atom Coordinates (Å×10⁴) and Isotropic Displacement Parameters (Å²×10³) for GdMNT_0m.

Atom

U(eq)

H01A

730.23

10180.78

4639.48

H01B

1842.73

10412.3

4819.66

H01C

1213.84

10054.08

5471.53

H01D

5347

3599.42

3278.07

H01E

6094.6

3566.07

3999.13

H01F

5422.73

4270.43

3858.13

H01G

1212.23

6116.62

4130.29

149

H01H

443.78

5458.98

4114.67

149

H01I

1527.01

5331.89

3827.67

149

H01J

-1770.42

5244.67

8650.13

171

H01K

-918.21

5778.17

8956.22

171

H01L

-880.3

4930.49

9167.7

171

H01M

3783.21

12161.6

2410.29

275

H01N

4350.93

11405.21

2526.58

275

H01O

4069.61

11879.09

3250.11

275

H17A

2572.33

7820.48

2319.15

275

H17B

2545.59

8080.19

3186.66

275

H17C

3368.34

8388.25

2648.86

275

Experimental

Single crystals of C₂₈H₁₈GdN₁₄Na₅S₈ [GdMNT_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 [GdMNT_0m]

Crystal Data for C₂₈H₁₈GdN₁₄Na₅S₈ (M =1079.24 g/mol): monoclinic, space group P2₁/n (no. 14), a = 13.6798(7) Å, b = 18.3572(9) Å, c = 17.5889(10) Å, β = 92.146(2)°, V = 4413.9(4) Å³, Z = 4, T = 100.00 K, μ(MoKα) = 1.970 mm^-1, Dcalc = 1.624 g/cm³, 74142 reflections measured (5.138° ≤ 2Θ ≤ 52.744°), 8914 unique (R_int = 0.0768, R_sigma = 0.0427) which were used in all calculations. The final R₁ was 0.0439 (I > 2σ(I)) and wR₂ was 0.1199 (all data).

Refinement model description

Number of restraints - 4, number of constraints - unknown.

Details:

1. Restrained distances
 N01B-C01F
 1.18 with sigma of 0.02
 C01J-C01F
 1.45 with sigma of 0.02
 C01I-C01H
 1.45 with sigma of 0.02
 N01D-C01H
 1.18 with sigma of 0.02
2.a Idealised Me refined as rotating group:
 C017(H01A,H01B,H01C), C01C(H01D,H01E,H01F), C01E(H01G,H01H,H01I), C01I(H01J,
 H01K,H01L), C01J(H01M,H01N,H01O), C17(H17A,H17B,H17C)

This report has been created with Olex2, compiled on 2020.11.12 svn.r5f609507 for OlexSys. Please let us know if there are any errors or if you would like to have additional features.