UM4139

Table 1 Crystal data and structure refinement for UM4139.
Identification code	UM4139
Empirical formula	C_67.75H₆₈N₈O₁₆
Formula weight	1250.30
Temperature/K	210(2)
Crystal system	triclinic
Space group	P-1
a/Å	15.414(4)
b/Å	16.050(5)
c/Å	18.165(5)
α/°	64.669(7)
β/°	69.128(6)
γ/°	76.782(7)
Volume/Å³	3779.9(18)
Z	2
ρ_calcg/cm³	1.099
μ/mm^‑1	0.079
F(000)	1317.0
Crystal size/mm³	0.53 × 0.34 × 0.15
Radiation	MoKα (λ = 0.71073)
2Θ range for data collection/°	4.374 to 49.998
Index ranges	-18 ≤ h ≤ 18, -19 ≤ k ≤ 19, -21 ≤ l ≤ 21
Reflections collected	89161
Independent reflections	13305 [R_int = 0.0216, R_sigma = 0.1676]
Data/restraints/parameters	13305/485/921
Goodness-of-fit on F²	1.366
Final R indexes [I>=2σ (I)]	R₁ = 0.0856, wR₂ = 0.1494
Final R indexes [all data]	R₁ = 0.2203, wR₂ = 0.1633
Largest diff. peak/hole / e Å^-3	0.53/-0.29

Table 2 Fractional Atomic Coordinates and Equivalent Isotropic Displacement Parameters (Å²×10³) for UM4139. U_eq is defined as 1/3 of of the trace of the orthogonalised U_IJ tensor.
Atom	x	y	z	U(eq)
C1A	0.5948(10)	0.0220(18)	0.3210(17)	116(7)
O2A	0.4926(8)	0.0066(8)	0.3602(9)	93(3)
C3A	0.4340(9)	0.0804(10)	0.3219(12)	76(3)
C4A	0.4605(10)	0.167(1)	0.2731(11)	62(3)
C5A	0.3985(13)	0.2406(10)	0.2346(15)	52.8(17)
C6A	0.3118(15)	0.2173(12)	0.244(2)	52.9(17)
C7A	0.2848(13)	0.1278(12)	0.2989(13)	64(3)
C8A	0.3452(9)	0.0587(10)	0.3344(13)	72(3)
O9A	0.3215(10)	-0.0282(9)	0.3886(10)	77(3)
C10A	0.2288(15)	-0.0469(18)	0.402(2)	88(6)
C1	0.5448(5)	0.1137(6)	0.4223(5)	131(4)
O2	0.4714(3)	0.0706(4)	0.4173(3)	98.4(17)
C3	0.4268(4)	0.1282(5)	0.3557(4)	73.3(17)
C4	0.4516(4)	0.2130(5)	0.2992(4)	61.0(16)
C5	0.4011(4)	0.2704(4)	0.2396(5)	52.8(17)
C6	0.3215(5)	0.2370(5)	0.2446(7)	52.9(17)
C7	0.3012(5)	0.1461(5)	0.3009(5)	64.0(18)
C8	0.3526(4)	0.0912(5)	0.3550(4)	73.4(18)
O9	0.3380(4)	0.0029(4)	0.4114(3)	90.7(17)
C10	0.2663(6)	-0.0386(6)	0.4098(7)	95(3)
C11	0.0885(3)	0.5657(3)	0.0126(3)	73.3(15)
O12	0.07841(16)	0.4681(2)	0.05434(19)	60.4(8)
C13	0.1388(2)	0.4156(3)	0.1004(3)	50.4(11)
C14	0.2092(2)	0.4482(3)	0.1057(2)	47.7(11)
C15	0.2715(2)	0.3890(3)	0.1530(2)	44.3(10)
C16	0.2581(2)	0.2957(3)	0.1945(3)	54.6(12)
C17	0.1846(3)	0.2635(3)	0.1868(3)	61.8(13)
C18	0.1257(2)	0.3215(3)	0.1416(3)	56.6(12)
O19	0.05363(19)	0.2945(3)	0.1310(2)	89.0(12)
C20	0.0485(5)	0.2028(5)	0.1528(5)	150(3)
C21	0.2310(3)	0.6004(4)	0.1665(3)	82.0(17)
O22	0.29980(16)	0.5861(2)	0.09298(18)	59.3(8)
C23	0.3704(2)	0.5158(3)	0.1143(3)	52.7(12)
C24	0.3535(2)	0.4228(3)	0.1506(2)	47.4(11)
C25	0.4238(2)	0.3580(3)	0.1830(3)	53.9(12)
C26	0.5118(2)	0.3893(4)	0.1616(3)	56.6(13)
O27	0.58619(17)	0.3258(2)	0.18372(18)	67.7(9)
C28	0.6323(3)	0.2762(4)	0.1275(3)	78.3(16)
C29	0.4708(3)	0.6481(3)	0.0508(3)	60.0(13)
C30	0.4560(2)	0.5457(3)	0.0966(3)	52.9(12)
C31	0.5288(2)	0.4798(4)	0.1186(3)	54.6(12)
C32	0.6252(2)	0.5090(3)	0.0977(3)	62.4(13)
O33	0.36116(17)	0.7640(2)	0.14295(19)	64.5(9)
C34	0.4425(3)	0.7357(3)	0.1416(3)	53.8(12)
N35	0.4999(2)	0.6840(3)	0.0979(2)	53.6(10)
C36	0.5953(2)	0.6679(4)	0.1038(3)	56.9(13)
C37	0.6617(3)	0.7211(4)	0.0172(3)	81.4(17)
N38	0.62585(19)	0.5717(3)	0.1369(2)	55.1(10)
C39	0.6114(2)	0.5379(4)	0.2237(3)	55.2(13)
O40	0.62496(19)	0.4574(3)	0.2685(2)	64.9(9)
C41	0.4474(2)	0.8061(3)	0.2361(3)	53.9(12)
N42	0.49128(19)	0.7539(2)	0.1830(2)	50.5(9)
C43	0.5826(2)	0.7004(3)	0.1766(3)	54.2(12)
C44	0.6580(2)	0.7586(3)	0.1619(3)	70.1(15)
N45	0.5825(2)	0.6116(3)	0.2485(2)	49.9(9)
C46	0.5745(2)	0.5998(3)	0.3340(3)	55.5(12)
O47	0.24897(17)	0.8179(2)	0.29484(18)	57.4(8)
C48	0.2953(3)	0.7644(3)	0.3417(3)	49.1(11)
N49	0.39126(19)	0.7542(2)	0.3209(2)	51.2(9)
C50	0.4263(2)	0.6940(3)	0.3936(3)	47.3(11)
C51	0.4802(3)	0.7467(3)	0.4129(3)	63.7(13)
N52	0.47931(19)	0.6095(3)	0.3851(2)	48.8(9)
C53	0.4309(3)	0.5323(4)	0.4332(3)	50.6(11)
O54	0.45927(18)	0.4539(2)	0.43707(18)	59.5(8)
C55	0.1650(2)	0.6827(3)	0.4591(3)	48.8(11)
N56	0.26077(19)	0.7091(2)	0.4249(2)	45.1(9)
C57	0.3337(2)	0.6564(3)	0.4654(3)	47.4(11)
C58	0.3165(3)	0.6676(3)	0.5485(3)	61.0(13)
N59	0.3449(2)	0.5606(2)	0.4779(2)	50.5(9)
C60	0.2694(3)	0.5012(3)	0.5233(3)	53.9(11)
C61	0.0878(3)	0.7448(3)	0.2767(3)	68.2(14)
O62	0.04717(16)	0.6985(2)	0.36717(18)	52.5(7)
C63	0.0904(2)	0.6105(3)	0.4006(3)	43.6(10)
C64	0.1522(2)	0.6016(3)	0.4433(2)	43.8(10)
C65	0.2034(2)	0.5157(3)	0.4726(2)	45.3(10)
C66	0.1921(3)	0.4433(3)	0.4565(3)	52.1(11)
O67	0.2512(2)	0.3635(2)	0.4786(2)	69.5(9)
C68	0.3241(3)	0.3521(4)	0.4066(3)	85.3(17)
C69	0.0697(2)	0.5338(3)	0.3919(3)	48.0(11)
C70	0.1213(3)	0.4470(3)	0.4217(3)	50.4(11)
C71	-0.2011(3)	0.7688(4)	0.3006(4)	84.6(16)
O72	-0.1892(2)	0.7002(3)	0.2666(2)	75.8(10)
C73	-0.1219(3)	0.6279(4)	0.2846(3)	61.0(13)
C74	-0.0652(2)	0.6187(3)	0.3319(3)	53.0(12)
C75	0.0011(2)	0.5415(3)	0.3496(3)	51.5(12)
C76	0.0000(2)	0.4686(4)	0.3270(3)	59.0(13)
C77	-0.0541(3)	0.4832(4)	0.2731(3)	70.4(15)
C78	-0.1121(3)	0.5609(4)	0.2507(3)	66.4(15)
O79	-0.16495(19)	0.5829(3)	0.1966(2)	90.1(12)
C80	-0.1545(3)	0.5181(5)	0.1581(4)	124(3)
C81	0.1975(6)	0.0958(4)	0.5526(5)	147(3)
O82	0.1355(3)	0.1093(3)	0.5033(3)	110.9(14)
C83	0.1093(4)	0.1994(4)	0.4577(4)	82.1(17)
C84	0.1292(3)	0.2748(4)	0.4639(3)	72.3(14)
C85	0.1009(3)	0.3665(3)	0.4161(3)	56.7(12)
C86	0.0457(3)	0.3783(4)	0.3645(3)	61.7(13)
C87	0.0266(3)	0.2988(4)	0.3587(3)	73.7(16)
C88	0.0576(4)	0.2127(5)	0.4045(4)	82.9(18)
O89	0.0389(3)	0.1358(3)	0.3983(3)	127.0(17)
C90	-0.0461(6)	0.1177(5)	0.4222(7)	205(5)
C1X	0.5962(13)	-0.0183(16)	0.2669(13)	134(5)
C2X	0.6109(12)	-0.0923(14)	0.2648(12)	134(5)
C3X	0.5975(14)	-0.0488(16)	0.3187(13)	134(5)
C1Y	0.6284(14)	0.1345(15)	0.4431(14)	88(7)
C2Y	0.5370(14)	0.2769(16)	0.3800(14)	98(7)

Table 2 Fractional Atomic Coordinates and Equivalent Isotropic Displacement Parameters (Å²×10³) for UM4139. U_eq is defined as 1/3 of of the trace of the orthogonalised U_IJ tensor.

Atom

U(eq)

C1A

0.5948(10)

0.0220(18)

0.3210(17)

116(7)

O2A

0.4926(8)

0.0066(8)

0.3602(9)

93(3)

C3A

0.4340(9)

0.0804(10)

0.3219(12)

76(3)

C4A

0.4605(10)

0.167(1)

0.2731(11)

62(3)

C5A

0.3985(13)

0.2406(10)

0.2346(15)

52.8(17)

C6A

0.3118(15)

0.2173(12)

0.244(2)

52.9(17)

C7A

0.2848(13)

0.1278(12)

0.2989(13)

64(3)

C8A

0.3452(9)

0.0587(10)

0.3344(13)

72(3)

O9A

0.3215(10)

-0.0282(9)

0.3886(10)

77(3)

C10A

0.2288(15)

-0.0469(18)

0.402(2)

88(6)

0.5448(5)

0.1137(6)

0.4223(5)

131(4)

0.4714(3)

0.0706(4)

0.4173(3)

98.4(17)

0.4268(4)

0.1282(5)

0.3557(4)

73.3(17)

0.4516(4)

0.2130(5)

0.2992(4)

61.0(16)

0.4011(4)

0.2704(4)

0.2396(5)

52.8(17)

0.3215(5)

0.2370(5)

0.2446(7)

52.9(17)

0.3012(5)

0.1461(5)

0.3009(5)

64.0(18)

0.3526(4)

0.0912(5)

0.3550(4)

73.4(18)

0.3380(4)

0.0029(4)

0.4114(3)

90.7(17)

C10

0.2663(6)

-0.0386(6)

0.4098(7)

95(3)

C11

0.0885(3)

0.5657(3)

0.0126(3)

73.3(15)

O12

0.07841(16)

0.4681(2)

0.05434(19)

60.4(8)

C13

0.1388(2)

0.4156(3)

0.1004(3)

50.4(11)

C14

0.2092(2)

0.4482(3)

0.1057(2)

47.7(11)

C15

0.2715(2)

0.3890(3)

0.1530(2)

44.3(10)

C16

0.2581(2)

0.2957(3)

0.1945(3)

54.6(12)

C17

0.1846(3)

0.2635(3)

0.1868(3)

61.8(13)

C18

0.1257(2)

0.3215(3)

0.1416(3)

56.6(12)

O19

0.05363(19)

0.2945(3)

0.1310(2)

89.0(12)

C20

0.0485(5)

0.2028(5)

0.1528(5)

150(3)

C21

0.2310(3)

0.6004(4)

0.1665(3)

82.0(17)

O22

0.29980(16)

0.5861(2)

0.09298(18)

59.3(8)

C23

0.3704(2)

0.5158(3)

0.1143(3)

52.7(12)

C24

0.3535(2)

0.4228(3)

0.1506(2)

47.4(11)

C25

0.4238(2)

0.3580(3)

0.1830(3)

53.9(12)

C26

0.5118(2)

0.3893(4)

0.1616(3)

56.6(13)

O27

0.58619(17)

0.3258(2)

0.18372(18)

67.7(9)

C28

0.6323(3)

0.2762(4)

0.1275(3)

78.3(16)

C29

0.4708(3)

0.6481(3)

0.0508(3)

60.0(13)

C30

0.4560(2)

0.5457(3)

0.0966(3)

52.9(12)

C31

0.5288(2)

0.4798(4)

0.1186(3)

54.6(12)

C32

0.6252(2)

0.5090(3)

0.0977(3)

62.4(13)

O33

0.36116(17)

0.7640(2)

0.14295(19)

64.5(9)

C34

0.4425(3)

0.7357(3)

0.1416(3)

53.8(12)

N35

0.4999(2)

0.6840(3)

0.0979(2)

53.6(10)

C36

0.5953(2)

0.6679(4)

0.1038(3)

56.9(13)

C37

0.6617(3)

0.7211(4)

0.0172(3)

81.4(17)

N38

0.62585(19)

0.5717(3)

0.1369(2)

55.1(10)

C39

0.6114(2)

0.5379(4)

0.2237(3)

55.2(13)

O40

0.62496(19)

0.4574(3)

0.2685(2)

64.9(9)

C41

0.4474(2)

0.8061(3)

0.2361(3)

53.9(12)

N42

0.49128(19)

0.7539(2)

0.1830(2)

50.5(9)

C43

0.5826(2)

0.7004(3)

0.1766(3)

54.2(12)

C44

0.6580(2)

0.7586(3)

0.1619(3)

70.1(15)

N45

0.5825(2)

0.6116(3)

0.2485(2)

49.9(9)

C46

0.5745(2)

0.5998(3)

0.3340(3)

55.5(12)

O47

0.24897(17)

0.8179(2)

0.29484(18)

57.4(8)

C48

0.2953(3)

0.7644(3)

0.3417(3)

49.1(11)

N49

0.39126(19)

0.7542(2)

0.3209(2)

51.2(9)

C50

0.4263(2)

0.6940(3)

0.3936(3)

47.3(11)

C51

0.4802(3)

0.7467(3)

0.4129(3)

63.7(13)

N52

0.47931(19)

0.6095(3)

0.3851(2)

48.8(9)

C53

0.4309(3)

0.5323(4)

0.4332(3)

50.6(11)

O54

0.45927(18)

0.4539(2)

0.43707(18)

59.5(8)

C55

0.1650(2)

0.6827(3)

0.4591(3)

48.8(11)

N56

0.26077(19)

0.7091(2)

0.4249(2)

45.1(9)

C57

0.3337(2)

0.6564(3)

0.4654(3)

47.4(11)

C58

0.3165(3)

0.6676(3)

0.5485(3)

61.0(13)

N59

0.3449(2)

0.5606(2)

0.4779(2)

50.5(9)

C60

0.2694(3)

0.5012(3)

0.5233(3)

53.9(11)

C61

0.0878(3)

0.7448(3)

0.2767(3)

68.2(14)

O62

0.04717(16)

0.6985(2)

0.36717(18)

52.5(7)

C63

0.0904(2)

0.6105(3)

0.4006(3)

43.6(10)

C64

0.1522(2)

0.6016(3)

0.4433(2)

43.8(10)

C65

0.2034(2)

0.5157(3)

0.4726(2)

45.3(10)

C66

0.1921(3)

0.4433(3)

0.4565(3)

52.1(11)

O67

0.2512(2)

0.3635(2)

0.4786(2)

69.5(9)

C68

0.3241(3)

0.3521(4)

0.4066(3)

85.3(17)

C69

0.0697(2)

0.5338(3)

0.3919(3)

48.0(11)

C70

0.1213(3)

0.4470(3)

0.4217(3)

50.4(11)

C71

-0.2011(3)

0.7688(4)

0.3006(4)

84.6(16)

O72

-0.1892(2)

0.7002(3)

0.2666(2)

75.8(10)

C73

-0.1219(3)

0.6279(4)

0.2846(3)

61.0(13)

C74

-0.0652(2)

0.6187(3)

0.3319(3)

53.0(12)

C75

0.0011(2)

0.5415(3)

0.3496(3)

51.5(12)

C76

0.0000(2)

0.4686(4)

0.3270(3)

59.0(13)

C77

-0.0541(3)

0.4832(4)

0.2731(3)

70.4(15)

C78

-0.1121(3)

0.5609(4)

0.2507(3)

66.4(15)

O79

-0.16495(19)

0.5829(3)

0.1966(2)

90.1(12)

C80

-0.1545(3)

0.5181(5)

0.1581(4)

124(3)

C81

0.1975(6)

0.0958(4)

0.5526(5)

147(3)

O82

0.1355(3)

0.1093(3)

0.5033(3)

110.9(14)

C83

0.1093(4)

0.1994(4)

0.4577(4)

82.1(17)

C84

0.1292(3)

0.2748(4)

0.4639(3)

72.3(14)

C85

0.1009(3)

0.3665(3)

0.4161(3)

56.7(12)

C86

0.0457(3)

0.3783(4)

0.3645(3)

61.7(13)

C87

0.0266(3)

0.2988(4)

0.3587(3)

73.7(16)

C88

0.0576(4)

0.2127(5)

0.4045(4)

82.9(18)

O89

0.0389(3)

0.1358(3)

0.3983(3)

127.0(17)

C90

-0.0461(6)

0.1177(5)

0.4222(7)

205(5)

C1X

0.5962(13)

-0.0183(16)

0.2669(13)

134(5)

C2X

0.6109(12)

-0.0923(14)

0.2648(12)

134(5)

C3X

0.5975(14)

-0.0488(16)

0.3187(13)

134(5)

C1Y

0.6284(14)

0.1345(15)

0.4431(14)

88(7)

C2Y

0.5370(14)

0.2769(16)

0.3800(14)

98(7)

Table 3 Anisotropic Displacement Parameters (Å²×10³) for UM4139. The Anisotropic displacement factor exponent takes the form: -2π²[h²a*²U₁₁+2hka*b*U₁₂+…].
Atom	U₁₁	U₂₂	U₃₃	U₂₃	U₁₃	U₁₂
C1A	101(7)	102(13)	136(13)	-20(11)	-63(9)	0(9)
O2A	91(4)	82(5)	89(5)	-7(4)	-44(4)	1(4)
C3A	81(3)	72(4)	71(4)	-11(3)	-37(3)	-5(3)
C4A	61(4)	65(4)	58(4)	-15(4)	-29(4)	0(4)
C5A	50.7(19)	61(3)	44(2)	-18(3)	-17.9(18)	4(2)
C6A	49(2)	58(3)	45(2)	-19(2)	-9.1(19)	-2(2)
C7A	63(4)	62(4)	57(4)	-15(4)	-15(4)	-5(4)
C8A	74(4)	65(4)	67(4)	-13(4)	-25(4)	-6(3)
O9A	85(5)	66(5)	75(5)	-14(4)	-33(4)	-9(4)
C10A	86(10)	73(10)	94(10)	-15(8)	-31(9)	-13(8)
C1	119(6)	166(8)	91(6)	6(6)	-78(5)	-15(5)
O2	105(3)	95(3)	69(3)	-3(3)	-42(2)	8(3)
C3	76(3)	71(3)	63(3)	-15(3)	-31(2)	6(3)
C4	62(3)	67(3)	48(3)	-17(3)	-23(2)	7(3)
C5	50.7(19)	61(3)	44(2)	-18(3)	-17.9(18)	4(2)
C6	49(2)	58(3)	45(2)	-19(2)	-9.1(19)	-2(2)
C7	59(3)	63(3)	57(3)	-16(3)	-11(2)	-4(3)
C8	79(3)	64(3)	60(3)	-11(3)	-19(2)	0(3)
O9	96(3)	71(3)	81(3)	-6(2)	-26(3)	-7(2)
C10	98(6)	66(5)	93(6)	-13(4)	-23(5)	2(4)
C11	58(2)	83(4)	86(4)	-24(3)	-46(3)	3(3)
O12	40.6(13)	76(2)	70(2)	-28.4(19)	-26.0(14)	1.7(15)
C13	31.9(17)	77(4)	46(3)	-29(3)	-11.8(18)	1(2)
C14	34.1(17)	66(3)	44(3)	-24(2)	-10.5(18)	-0.8(19)
C15	37.2(18)	62(3)	35(2)	-23(2)	-8.8(17)	-1(2)
C16	38.6(19)	82(4)	38(3)	-27(3)	-3.6(18)	0(2)
C17	49(2)	68(3)	56(3)	-21(3)	-2(2)	-10(2)
C18	37.7(19)	74(4)	58(3)	-28(3)	-9(2)	-7(2)
O19	58.1(17)	86(3)	128(3)	-35(3)	-33.5(19)	-17.9(19)
C20	149(6)	108(6)	232(9)	-54(6)	-106(6)	-24(5)
C21	44(2)	123(5)	103(4)	-79(4)	-17(3)	13(3)
O22	41.0(13)	79(2)	65(2)	-32.4(18)	-23.6(14)	4.6(14)
C23	35.3(18)	86(4)	44(3)	-31(3)	-17.9(18)	4(2)
C24	38.7(18)	68(3)	34(3)	-19(2)	-11.1(18)	-2(2)
C25	42.2(19)	82(4)	36(3)	-22(3)	-13.9(19)	3(2)
C26	37.0(19)	97(4)	36(3)	-31(3)	-15.5(19)	12(2)
O27	44.5(14)	111(3)	52(2)	-38(2)	-23.2(14)	14.2(16)
C28	65(3)	112(5)	71(4)	-57(4)	-27(3)	21(3)
C29	46(2)	96(4)	42(3)	-24(3)	-18(2)	-12(2)
C30	38.4(19)	90(4)	33(3)	-27(3)	-10.8(18)	-4(2)
C31	36.8(19)	94(4)	36(3)	-29(3)	-10.3(18)	-3(2)
C32	37.8(19)	109(4)	51(3)	-45(3)	-9.4(19)	-3(2)
O33	44.5(14)	85(2)	73(2)	-30.7(19)	-28.7(15)	-1.9(15)
C34	43(2)	78(4)	36(3)	-10(2)	-17(2)	-15(2)
N35	39.0(16)	89(3)	42(2)	-29(2)	-15.1(16)	-7.6(18)
C36	35.6(19)	97(4)	40(3)	-28(3)	-7.1(19)	-13(2)
C37	57(2)	134(5)	46(3)	-29(3)	2(2)	-35(3)
N38	31.6(15)	97(3)	44(2)	-36(2)	-10.7(15)	-2.5(18)
C39	27.4(17)	93(4)	48(3)	-32(3)	-12(2)	2(2)
O40	55.9(17)	89(3)	56(2)	-36(2)	-25.0(16)	13.7(18)
C41	46(2)	66(3)	45(3)	-12(3)	-15(2)	-13(2)
N42	36.0(15)	77(3)	45(2)	-26(2)	-15.0(15)	-6.5(17)
C43	31.6(17)	86(4)	47(3)	-25(3)	-9.5(18)	-13(2)
C44	45(2)	105(4)	65(3)	-27(3)	-16(2)	-26(2)
N45	39.8(16)	75(3)	39(2)	-24(2)	-15.6(16)	-0.2(18)
C46	41.7(19)	88(4)	47(3)	-31(3)	-21.4(19)	0(2)
O47	49.4(14)	58(2)	55(2)	-8.2(16)	-22.4(14)	-1.2(14)
C48	48(2)	50(3)	52(3)	-21(2)	-14(2)	-6(2)
N49	39.2(15)	65(3)	40(2)	-10.0(19)	-13.5(15)	-4.8(16)
C50	45.1(19)	58(3)	40(3)	-18(2)	-13.5(19)	-6(2)
C51	61(2)	84(4)	60(3)	-34(3)	-20(2)	-14(2)
N52	41.0(16)	65(3)	43(2)	-21(2)	-16.4(16)	-2.5(18)
C53	48(2)	67(4)	38(3)	-19(3)	-20(2)	2(2)
O54	57.1(16)	63(2)	59(2)	-26.0(18)	-21.7(15)	8.7(16)
C55	41.0(18)	55(3)	49(3)	-24(2)	-7.5(19)	-3.5(19)
N56	40.5(15)	53(2)	40(2)	-16.3(19)	-11.2(15)	-4.6(16)
C57	48(2)	57(3)	36(3)	-18(2)	-11.8(19)	-4(2)
C58	64(2)	76(4)	46(3)	-28(3)	-14(2)	-4(2)
N59	48.0(17)	54(3)	46(2)	-20(2)	-9.7(16)	-1.6(17)
C60	57(2)	55(3)	43(3)	-17(2)	-11(2)	-4(2)
C61	63(3)	66(3)	74(4)	-20(3)	-26(3)	-9(2)
O62	49.0(14)	55(2)	56(2)	-23.2(17)	-17.2(14)	-0.4(14)
C63	37.7(18)	45(3)	45(3)	-21(2)	-3.5(18)	-5.5(19)
C64	36.9(17)	54(3)	40(3)	-25(2)	-0.1(18)	-6.1(19)
C65	43.0(19)	47(3)	38(3)	-18(2)	-1.8(18)	-3(2)
C66	57(2)	48(3)	41(3)	-17(2)	-2(2)	-6(2)
O67	81(2)	54(2)	71(2)	-26.9(19)	-25.3(18)	9.4(17)
C68	71(3)	93(4)	98(4)	-63(4)	-16(3)	22(3)
C69	38.3(18)	62(3)	40(3)	-25(2)	2.2(18)	-9(2)
C70	53(2)	48(3)	45(3)	-23(2)	2(2)	-12(2)
C71	79(3)	91(4)	107(5)	-54(4)	-45(3)	11(3)
O72	62.4(18)	100(3)	88(3)	-52(2)	-34.5(18)	2.5(19)
C73	41(2)	86(4)	65(3)	-40(3)	-10(2)	-6(2)
C74	45(2)	67(3)	51(3)	-28(3)	-5(2)	-15(2)
C75	38.5(19)	65(3)	55(3)	-35(3)	2.1(19)	-13(2)
C76	36.1(19)	85(4)	65(3)	-47(3)	5(2)	-18(2)
C77	40(2)	105(4)	84(4)	-67(4)	8(2)	-17(3)
C78	40(2)	114(5)	69(4)	-63(3)	0(2)	-19(3)
O79	54.7(17)	147(4)	109(3)	-85(3)	-25.5(19)	-8(2)
C80	44(2)	244(8)	171(6)	-176(7)	-29(3)	19(4)
C81	268(10)	70(5)	117(6)	-30(5)	-82(7)	-12(6)
O82	177(4)	57(3)	85(3)	-28(3)	-11(3)	-29(3)
C83	105(4)	57(4)	74(4)	-36(4)	5(3)	-20(3)
C84	93(3)	55(4)	61(4)	-28(3)	-2(3)	-16(3)
C85	59(2)	57(3)	50(3)	-29(3)	5(2)	-15(2)
C86	45(2)	69(4)	66(3)	-43(3)	16(2)	-15(2)
C87	61(3)	90(4)	83(4)	-60(4)	11(3)	-27(3)
C88	80(3)	80(5)	92(5)	-57(4)	17(3)	-34(3)
O89	118(3)	98(3)	169(4)	-92(3)	29(3)	-49(3)
C90	178(8)	106(6)	375(15)	-85(8)	-120(9)	-45(6)

Table 3 Anisotropic Displacement Parameters (Å²×10³) for UM4139. The Anisotropic displacement factor exponent takes the form: -2π²[h²a*²U₁₁+2hka*b*U₁₂+…].

Atom

U₁₁

U₂₂

U₃₃

U₂₃

U₁₃

U₁₂

C1A

101(7)

102(13)

136(13)

-20(11)

-63(9)

0(9)

O2A

91(4)

82(5)

89(5)

-7(4)

-44(4)

1(4)

C3A

81(3)

72(4)

71(4)

-11(3)

-37(3)

-5(3)

C4A

61(4)

65(4)

58(4)

-15(4)

-29(4)

0(4)

C5A

50.7(19)

61(3)

44(2)

-18(3)

-17.9(18)

4(2)

C6A

49(2)

58(3)

45(2)

-19(2)

-9.1(19)

-2(2)

C7A

63(4)

62(4)

57(4)

-15(4)

-5(4)

C8A

74(4)

65(4)

67(4)

-13(4)

-25(4)

-6(3)

O9A

85(5)

66(5)

75(5)

-14(4)

-33(4)

-9(4)

C10A

86(10)

73(10)

94(10)

-15(8)

-31(9)

-13(8)

119(6)

166(8)

91(6)

6(6)

-78(5)

-15(5)

105(3)

95(3)

69(3)

-3(3)

-42(2)

8(3)

76(3)

71(3)

63(3)

-15(3)

-31(2)

6(3)

62(3)

67(3)

48(3)

-17(3)

-23(2)

7(3)

50.7(19)

61(3)

44(2)

-18(3)

-17.9(18)

4(2)

49(2)

58(3)

45(2)

-19(2)

-9.1(19)

-2(2)

59(3)

63(3)

57(3)

-16(3)

-11(2)

-4(3)

79(3)

64(3)

60(3)

-11(3)

-19(2)

0(3)

96(3)

71(3)

81(3)

-6(2)

-26(3)

-7(2)

C10

98(6)

66(5)

93(6)

-13(4)

-23(5)

2(4)

C11

58(2)

83(4)

86(4)

-24(3)

-46(3)

3(3)

O12

40.6(13)

76(2)

70(2)

-28.4(19)

-26.0(14)

1.7(15)

C13

31.9(17)

77(4)

46(3)

-29(3)

-11.8(18)

1(2)

C14

34.1(17)

66(3)

44(3)

-24(2)

-10.5(18)

-0.8(19)

C15

37.2(18)

62(3)

35(2)

-23(2)

-8.8(17)

-1(2)

C16

38.6(19)

82(4)

38(3)

-27(3)

-3.6(18)

0(2)

C17

49(2)

68(3)

56(3)

-21(3)

-2(2)

-10(2)

C18

37.7(19)

74(4)

58(3)

-28(3)

-9(2)

-7(2)

O19

58.1(17)

86(3)

128(3)

-35(3)

-33.5(19)

-17.9(19)

C20

149(6)

108(6)

232(9)

-54(6)

-106(6)

-24(5)

C21

44(2)

123(5)

103(4)

-79(4)

-17(3)

13(3)

O22

41.0(13)

79(2)

65(2)

-32.4(18)

-23.6(14)

4.6(14)

C23

35.3(18)

86(4)

44(3)

-31(3)

-17.9(18)

4(2)

C24

38.7(18)

68(3)

34(3)

-19(2)

-11.1(18)

-2(2)

C25

42.2(19)

82(4)

36(3)

-22(3)

-13.9(19)

3(2)

C26

37.0(19)

97(4)

36(3)

-31(3)

-15.5(19)

12(2)

O27

44.5(14)

111(3)

52(2)

-38(2)

-23.2(14)

14.2(16)

C28

65(3)

112(5)

71(4)

-57(4)

-27(3)

21(3)

C29

46(2)

96(4)

42(3)

-24(3)

-18(2)

-12(2)

C30

38.4(19)

90(4)

33(3)

-27(3)

-10.8(18)

-4(2)

C31

36.8(19)

94(4)

36(3)

-29(3)

-10.3(18)

-3(2)

C32

37.8(19)

109(4)

51(3)

-45(3)

-9.4(19)

-3(2)

O33

44.5(14)

85(2)

73(2)

-30.7(19)

-28.7(15)

-1.9(15)

C34

43(2)

78(4)

36(3)

-10(2)

-17(2)

-15(2)

N35

39.0(16)

89(3)

42(2)

-29(2)

-15.1(16)

-7.6(18)

C36

35.6(19)

97(4)

40(3)

-28(3)

-7.1(19)

-13(2)

C37

57(2)

134(5)

46(3)

-29(3)

2(2)

-35(3)

N38

31.6(15)

97(3)

44(2)

-36(2)

-10.7(15)

-2.5(18)

C39

27.4(17)

93(4)

48(3)

-32(3)

-12(2)

2(2)

O40

55.9(17)

89(3)

56(2)

-36(2)

-25.0(16)

13.7(18)

C41

46(2)

66(3)

45(3)

-12(3)

-15(2)

-13(2)

N42

36.0(15)

77(3)

45(2)

-26(2)

-15.0(15)

-6.5(17)

C43

31.6(17)

86(4)

47(3)

-25(3)

-9.5(18)

-13(2)

C44

45(2)

105(4)

65(3)

-27(3)

-16(2)

-26(2)

N45

39.8(16)

75(3)

39(2)

-24(2)

-15.6(16)

-0.2(18)

C46

41.7(19)

88(4)

47(3)

-31(3)

-21.4(19)

0(2)

O47

49.4(14)

58(2)

55(2)

-8.2(16)

-22.4(14)

-1.2(14)

C48

48(2)

50(3)

52(3)

-21(2)

-14(2)

-6(2)

N49

39.2(15)

65(3)

40(2)

-10.0(19)

-13.5(15)

-4.8(16)

C50

45.1(19)

58(3)

40(3)

-18(2)

-13.5(19)

-6(2)

C51

61(2)

84(4)

60(3)

-34(3)

-20(2)

-14(2)

N52

41.0(16)

65(3)

43(2)

-21(2)

-16.4(16)

-2.5(18)

C53

48(2)

67(4)

38(3)

-19(3)

-20(2)

2(2)

O54

57.1(16)

63(2)

59(2)

-26.0(18)

-21.7(15)

8.7(16)

C55

41.0(18)

55(3)

49(3)

-24(2)

-7.5(19)

-3.5(19)

N56

40.5(15)

53(2)

40(2)

-16.3(19)

-11.2(15)

-4.6(16)

C57

48(2)

57(3)

36(3)

-18(2)

-11.8(19)

-4(2)

C58

64(2)

76(4)

46(3)

-28(3)

-14(2)

-4(2)

N59

48.0(17)

54(3)

46(2)

-20(2)

-9.7(16)

-1.6(17)

C60

57(2)

55(3)

43(3)

-17(2)

-11(2)

-4(2)

C61

63(3)

66(3)

74(4)

-20(3)

-26(3)

-9(2)

O62

49.0(14)

55(2)

56(2)

-23.2(17)

-17.2(14)

-0.4(14)

C63

37.7(18)

45(3)

-21(2)

-3.5(18)

-5.5(19)

C64

36.9(17)

54(3)

40(3)

-25(2)

-0.1(18)

-6.1(19)

C65

43.0(19)

47(3)

38(3)

-18(2)

-1.8(18)

-3(2)

C66

57(2)

48(3)

41(3)

-17(2)

-2(2)

-6(2)

O67

81(2)

54(2)

71(2)

-26.9(19)

-25.3(18)

9.4(17)

C68

71(3)

93(4)

98(4)

-63(4)

-16(3)

22(3)

C69

38.3(18)

62(3)

40(3)

-25(2)

2.2(18)

-9(2)

C70

53(2)

48(3)

45(3)

-23(2)

2(2)

-12(2)

C71

79(3)

91(4)

107(5)

-54(4)

-45(3)

11(3)

O72

62.4(18)

100(3)

88(3)

-52(2)

-34.5(18)

2.5(19)

C73

41(2)

86(4)

65(3)

-40(3)

-10(2)

-6(2)

C74

45(2)

67(3)

51(3)

-28(3)

-5(2)

-15(2)

C75

38.5(19)

65(3)

55(3)

-35(3)

2.1(19)

-13(2)

C76

36.1(19)

85(4)

65(3)

-47(3)

5(2)

-18(2)

C77

40(2)

105(4)

84(4)

-67(4)

8(2)

-17(3)

C78

40(2)

114(5)

69(4)

-63(3)

0(2)

-19(3)

O79

54.7(17)

147(4)

109(3)

-85(3)

-25.5(19)

-8(2)

C80

44(2)

244(8)

171(6)

-176(7)

-29(3)

19(4)

C81

268(10)

70(5)

117(6)

-30(5)

-82(7)

-12(6)

O82

177(4)

57(3)

85(3)

-28(3)

-11(3)

-29(3)

C83

105(4)

57(4)

74(4)

-36(4)

5(3)

-20(3)

C84

93(3)

55(4)

61(4)

-28(3)

-2(3)

-16(3)

C85

59(2)

57(3)

50(3)

-29(3)

5(2)

-15(2)

C86

45(2)

69(4)

66(3)

-43(3)

16(2)

-15(2)

C87

61(3)

90(4)

83(4)

-60(4)

11(3)

-27(3)

C88

80(3)

80(5)

92(5)

-57(4)

17(3)

-34(3)

O89

118(3)

98(3)

169(4)

-92(3)

29(3)

-49(3)

C90

178(8)

106(6)

375(15)

-85(8)

-120(9)

-45(6)

Table 4 Bond Lengths for UM4139.
Atom	Atom	Length/Å	Atom	Atom	Length/Å
C1A	O2A	1.510(11)	C41	N49	1.448(5)
O2A	C3A	1.398(10)	N42	C43	1.465(5)
C3A	C4A	1.354(11)	C43	C44	1.536(5)
C3A	C8A	1.406(11)	C43	N45	1.465(5)
C4A	C5A	1.432(10)	N45	C46	1.444(5)
C5A	C6A	1.404(10)	C46	N52	1.445(4)
C5A	C25	1.773(15)	O47	C48	1.224(4)
C6A	C7A	1.408(10)	C48	N49	1.379(4)
C6A	C16	1.469(14)	C48	N56	1.360(5)
C7A	C8A	1.363(10)	N49	C50	1.466(5)
C8A	O9A	1.360(10)	C50	C51	1.520(5)
O9A	C10A	1.440(12)	C50	N52	1.455(5)
C1	O2	1.500(8)	C50	C57	1.580(5)
O2	C3	1.396(7)	N52	C53	1.373(5)
C3	C4	1.348(8)	C53	O54	1.215(5)
C3	C8	1.409(9)	C53	N59	1.376(5)
C4	C5	1.430(7)	C55	N56	1.467(4)
C5	C6	1.408(6)	C55	C64	1.514(5)
C5	C25	1.374(7)	N56	C57	1.464(5)
C6	C7	1.406(7)	C57	C58	1.519(5)
C6	C16	1.467(7)	C57	N59	1.432(5)
C7	C8	1.366(7)	N59	C60	1.448(5)
C8	O9	1.360(7)	C60	C65	1.521(5)
O9	C10	1.429(9)	C61	O62	1.442(5)
C11	O12	1.436(5)	O62	C63	1.390(4)
O12	C13	1.367(4)	C63	C64	1.379(5)
C13	C14	1.357(5)	C63	C69	1.424(5)
C13	C18	1.395(6)	C64	C65	1.408(5)
C14	C15	1.426(5)	C65	C66	1.372(5)
C15	C16	1.385(6)	C66	O67	1.385(5)
C15	C24	1.465(5)	C66	C70	1.423(5)
C16	C17	1.418(5)	O67	C68	1.440(5)
C17	C18	1.363(6)	C69	C70	1.421(5)
C18	O19	1.379(4)	C69	C75	1.470(5)
O19	C20	1.364(6)	C70	C85	1.450(6)
C21	O22	1.450(5)	C71	O72	1.428(5)
O22	C23	1.404(5)	O72	C73	1.377(5)
C23	C24	1.394(6)	C73	C74	1.376(5)
C23	C30	1.390(5)	C73	C78	1.408(6)
C24	C25	1.420(5)	C74	C75	1.413(6)
C25	C26	1.418(5)	C75	C76	1.401(6)
C26	O27	1.400(5)	C76	C77	1.416(6)
C26	C31	1.359(6)	C76	C86	1.446(6)
O27	C28	1.450(5)	C77	C78	1.355(6)
C29	C30	1.521(6)	C78	O79	1.378(5)
C29	N35	1.443(5)	O79	C80	1.436(5)
C30	C31	1.398(6)	C81	O82	1.451(7)
C31	C32	1.529(5)	O82	C83	1.374(6)
C32	N38	1.462(5)	C83	C84	1.372(6)
O33	C34	1.227(4)	C83	C88	1.382(7)
C34	N35	1.351(5)	C84	C85	1.411(6)
C34	N42	1.382(5)	C85	C86	1.408(6)
N35	C36	1.467(4)	C86	C87	1.426(6)
C36	C37	1.534(5)	C87	C88	1.352(7)
C36	N38	1.429(5)	C88	O89	1.386(6)
C36	C43	1.555(6)	O89	C90	1.284(7)
N38	C39	1.380(5)	C1X	C2X	1.17(3)
C39	O40	1.214(5)	C1X	C3X	0.86(3)
C39	N45	1.368(6)	C2X	C3X	1.37(3)
C41	N42	1.435(5)

Table 4 Bond Lengths for UM4139.

Atom

Length/Å

Atom

Length/Å

C1A

O2A

1.510(11)

C41

N49

1.448(5)

O2A

C3A

1.398(10)

N42

C43

1.465(5)

C3A

C4A

1.354(11)

C43

C44

1.536(5)

C3A

C8A

1.406(11)

C43

N45

1.465(5)

C4A

C5A

1.432(10)

N45

C46

1.444(5)

C5A

C6A

1.404(10)

C46

N52

1.445(4)

C5A

C25

1.773(15)

O47

C48

1.224(4)

C6A

C7A

1.408(10)

C48

N49

1.379(4)

C6A

C16

1.469(14)

C48

N56

1.360(5)

C7A

C8A

1.363(10)

N49

C50

1.466(5)

C8A

O9A

1.360(10)

C50

C51

1.520(5)

O9A

C10A

1.440(12)

C50

N52

1.455(5)

1.500(8)

C50

C57

1.580(5)

1.396(7)

N52

C53

1.373(5)

1.348(8)

C53

O54

1.215(5)

1.409(9)

C53

N59

1.376(5)

1.430(7)

C55

N56

1.467(4)

1.408(6)

C55

C64

1.514(5)

C25

1.374(7)

N56

C57

1.464(5)

1.406(7)

C57

C58

1.519(5)

C16

1.467(7)

C57

N59

1.432(5)

1.366(7)

N59

C60

1.448(5)

1.360(7)

C60

C65

1.521(5)

C10

1.429(9)

C61

O62

1.442(5)

C11

O12

1.436(5)

O62

C63

1.390(4)

O12

C13

1.367(4)

C63

C64

1.379(5)

C13

C14

1.357(5)

C63

C69

1.424(5)

C13

C18

1.395(6)

C64

C65

1.408(5)

C14

C15

1.426(5)

C65

C66

1.372(5)

C15

C16

1.385(6)

C66

O67

1.385(5)

C15

C24

1.465(5)

C66

C70

1.423(5)

C16

C17

1.418(5)

O67

C68

1.440(5)

C17

C18

1.363(6)

C69

C70

1.421(5)

C18

O19

1.379(4)

C69

C75

1.470(5)

O19

C20

1.364(6)

C70

C85

1.450(6)

C21

O22

1.450(5)

C71

O72

1.428(5)

O22

C23

1.404(5)

O72

C73

1.377(5)

C23

C24

1.394(6)

C73

C74

1.376(5)

C23

C30

1.390(5)

C73

C78

1.408(6)

C24

C25

1.420(5)

C74

C75

1.413(6)

C25

C26

1.418(5)

C75

C76

1.401(6)

C26

O27

1.400(5)

C76

C77

1.416(6)

C26

C31

1.359(6)

C76

C86

1.446(6)

O27

C28

1.450(5)

C77

C78

1.355(6)

C29

C30

1.521(6)

C78

O79

1.378(5)

C29

N35

1.443(5)

O79

C80

1.436(5)

C30

C31

1.398(6)

C81

O82

1.451(7)

C31

C32

1.529(5)

O82

C83

1.374(6)

C32

N38

1.462(5)

C83

C84

1.372(6)

O33

C34

1.227(4)

C83

C88

1.382(7)

C34

N35

1.351(5)

C84

C85

1.411(6)

C34

N42

1.382(5)

C85

C86

1.408(6)

N35

C36

1.467(4)

C86

C87

1.426(6)

C36

C37

1.534(5)

C87

C88

1.352(7)

C36

N38

1.429(5)

C88

O89

1.386(6)

C36

C43

1.555(6)

O89

C90

1.284(7)

N38

C39

1.380(5)

C1X

C2X

1.17(3)

C39

O40

1.214(5)

C1X

C3X

0.86(3)

C39

N45

1.368(6)

C2X

C3X

1.37(3)

C41

N42

1.435(5)

Table 5 Bond Angles for UM4139.
Atom	Atom	Atom	Angle/˚	Atom	Atom	Atom	Angle/˚
C3A	O2A	C1A	113.9(11)	N42	C43	C44	111.0(4)
O2A	C3A	C8A	115.7(10)	N42	C43	N45	113.6(3)
C4A	C3A	O2A	123.3(10)	C44	C43	C36	115.8(3)
C4A	C3A	C8A	121.0(10)	N45	C43	C36	101.2(4)
C3A	C4A	C5A	121.5(10)	N45	C43	C44	111.7(3)
C4A	C5A	C25	123.1(11)	C39	N45	C43	112.7(4)
C6A	C5A	C4A	117.0(10)	C39	N45	C46	120.5(4)
C6A	C5A	C25	119.8(10)	C46	N45	C43	125.5(4)
C5A	C6A	C7A	119.4(10)	N45	C46	N52	113.4(3)
C5A	C6A	C16	112.3(10)	O47	C48	N49	125.9(4)
C7A	C6A	C16	128.2(11)	O47	C48	N56	125.8(3)
C8A	C7A	C6A	122.0(11)	N56	C48	N49	108.2(4)
C7A	C8A	C3A	118.4(10)	C41	N49	C50	125.8(3)
O9A	C8A	C3A	117.5(10)	C48	N49	C41	120.8(3)
O9A	C8A	C7A	123.7(11)	C48	N49	C50	113.2(3)
C8A	O9A	C10A	116.0(13)	N49	C50	C51	111.3(4)
C3	O2	C1	114.8(5)	N49	C50	C57	101.9(3)
O2	C3	C8	115.3(6)	C51	C50	C57	115.7(3)
C4	C3	O2	123.9(6)	N52	C50	N49	113.5(3)
C4	C3	C8	120.7(6)	N52	C50	C51	111.9(3)
C3	C4	C5	121.5(6)	N52	C50	C57	102.0(3)
C6	C5	C4	117.6(6)	C46	N52	C50	127.1(3)
C25	C5	C4	122.5(5)	C53	N52	C46	119.1(4)
C25	C5	C6	119.8(5)	C53	N52	C50	113.8(3)
C5	C6	C16	121.5(5)	N52	C53	N59	106.8(4)
C7	C6	C5	119.0(5)	O54	C53	N52	126.6(4)
C7	C6	C16	119.5(5)	O54	C53	N59	126.6(4)
C8	C7	C6	122.1(6)	N56	C55	C64	114.9(3)
C7	C8	C3	118.7(6)	C48	N56	C55	121.1(3)
O9	C8	C3	115.3(6)	C48	N56	C57	113.1(3)
O9	C8	C7	126.0(6)	C57	N56	C55	122.8(3)
C8	O9	C10	116.9(6)	N56	C57	C50	103.2(3)
C13	O12	C11	116.6(3)	N56	C57	C58	111.2(3)
O12	C13	C18	115.1(3)	C58	C57	C50	115.5(3)
C14	C13	O12	124.9(4)	N59	C57	C50	102.9(3)
C14	C13	C18	120.0(4)	N59	C57	N56	112.5(3)
C13	C14	C15	122.0(4)	N59	C57	C58	111.1(4)
C14	C15	C24	121.6(4)	C53	N59	C57	114.1(3)
C16	C15	C14	118.0(3)	C53	N59	C60	121.8(4)
C16	C15	C24	120.1(4)	C57	N59	C60	123.5(3)
C15	C16	C6A	131.2(8)	N59	C60	C65	114.2(3)
C15	C16	C6	116.8(4)	C63	O62	C61	113.1(3)
C15	C16	C17	118.7(4)	O62	C63	C69	120.9(3)
C17	C16	C6A	109.9(9)	C64	C63	O62	116.8(4)
C17	C16	C6	124.5(5)	C64	C63	C69	122.3(4)
C18	C17	C16	122.2(4)	C63	C64	C55	120.8(4)
C17	C18	C13	119.0(4)	C63	C64	C65	119.1(4)
C17	C18	O19	125.1(4)	C65	C64	C55	120.1(3)
O19	C18	C13	115.9(4)	C64	C65	C60	121.1(4)
C20	O19	C18	119.5(4)	C66	C65	C60	119.5(4)
C23	O22	C21	113.2(3)	C66	C65	C64	119.4(4)
C24	C23	O22	121.0(3)	C65	C66	O67	117.0(4)
C30	C23	O22	115.5(4)	C65	C66	C70	122.6(4)
C30	C23	C24	123.5(4)	O67	C66	C70	120.3(4)
C23	C24	C15	124.2(4)	C66	O67	C68	113.3(3)
C23	C24	C25	116.4(3)	C63	C69	C75	122.9(4)
C25	C24	C15	119.3(4)	C70	C69	C63	118.1(4)
C5	C25	C24	118.6(4)	C70	C69	C75	118.8(4)
C5	C25	C26	122.8(4)	C66	C70	C85	122.5(4)
C24	C25	C5A	116.0(6)	C69	C70	C66	117.6(4)
C26	C25	C5A	125.1(6)	C69	C70	C85	120.0(4)
C26	C25	C24	118.3(4)	C73	O72	C71	117.3(3)
O27	C26	C25	120.1(4)	O72	C73	C78	116.1(4)
C31	C26	C25	122.9(4)	C74	C73	O72	124.2(4)
C31	C26	O27	117.0(4)	C74	C73	C78	119.7(4)
C26	O27	C28	114.3(3)	C73	C74	C75	121.2(4)
N35	C29	C30	113.3(3)	C74	C75	C69	122.9(4)
C23	C30	C29	120.3(4)	C76	C75	C69	118.8(4)
C23	C30	C31	118.8(4)	C76	C75	C74	118.3(4)
C31	C30	C29	120.9(4)	C75	C76	C77	118.2(5)
C26	C31	C30	118.9(4)	C75	C76	C86	120.5(4)
C26	C31	C32	120.3(4)	C77	C76	C86	121.0(4)
C30	C31	C32	120.8(4)	C78	C77	C76	122.2(5)
N38	C32	C31	114.1(3)	C77	C78	C73	119.2(4)
O33	C34	N35	126.2(4)	C77	C78	O79	126.5(5)
O33	C34	N42	125.1(4)	O79	C78	C73	114.4(5)
N35	C34	N42	108.7(3)	C78	O79	C80	116.2(4)
C29	N35	C36	123.4(4)	C83	O82	C81	116.4(5)
C34	N35	C29	123.8(3)	O82	C83	C88	116.6(6)
C34	N35	C36	112.8(3)	C84	C83	O82	124.1(6)
N35	C36	C37	110.0(4)	C84	C83	C88	119.3(6)
N35	C36	C43	101.8(3)	C83	C84	C85	122.6(5)
C37	C36	C43	115.5(4)	C84	C85	C70	123.4(5)
N38	C36	N35	112.6(3)	C86	C85	C70	119.5(5)
N38	C36	C37	112.5(4)	C86	C85	C84	117.1(4)
N38	C36	C43	104.0(4)	C85	C86	C76	119.6(4)
C36	N38	C32	121.9(4)	C85	C86	C87	119.1(5)
C39	N38	C32	119.2(4)	C87	C86	C76	120.8(5)
C39	N38	C36	111.9(4)	C88	C87	C86	120.9(5)
O40	C39	N38	125.3(5)	C83	C88	O89	118.6(6)
O40	C39	N45	127.0(5)	C87	C88	C83	120.8(5)
N45	C39	N38	107.7(5)	C87	C88	O89	120.6(6)
N42	C41	N49	114.9(4)	C90	O89	C88	119.2(5)
C34	N42	C41	121.3(3)	C3X	C1X	C2X	83(3)
C34	N42	C43	110.9(4)	C1X	C2X	C3X	38.7(14)
C41	N42	C43	126.9(3)	C1X	C3X	C2X	58(2)
N42	C43	C36	103.0(3)

Table 5 Bond Angles for UM4139.

Atom

Angle/˚

Atom

Angle/˚

C3A

O2A

C1A

113.9(11)

N42

C43

C44

111.0(4)

O2A

C3A

C8A

115.7(10)

N42

C43

N45

113.6(3)

C4A

C3A

O2A

123.3(10)

C44

C43

C36

115.8(3)

C4A

C3A

C8A

121.0(10)

N45

C43

C36

101.2(4)

C3A

C4A

C5A

121.5(10)

N45

C43

C44

111.7(3)

C4A

C5A

C25

123.1(11)

C39

N45

C43

112.7(4)

C6A

C5A

C4A

117.0(10)

C39

N45

C46

120.5(4)

C6A

C5A

C25

119.8(10)

C46

N45

C43

125.5(4)

C5A

C6A

C7A

119.4(10)

N45

C46

N52

113.4(3)

C5A

C6A

C16

112.3(10)

O47

C48

N49

125.9(4)

C7A

C6A

C16

128.2(11)

O47

C48

N56

125.8(3)

C8A

C7A

C6A

122.0(11)

N56

C48

N49

108.2(4)

C7A

C8A

C3A

118.4(10)

C41

N49

C50

125.8(3)

O9A

C8A

C3A

117.5(10)

C48

N49

C41

120.8(3)

O9A

C8A

C7A

123.7(11)

C48

N49

C50

113.2(3)

C8A

O9A

C10A

116.0(13)

N49

C50

C51

111.3(4)

114.8(5)

N49

C50

C57

101.9(3)

115.3(6)

C51

C50

C57

115.7(3)

123.9(6)

N52

C50

N49

113.5(3)

120.7(6)

N52

C50

C51

111.9(3)

121.5(6)

N52

C50

C57

102.0(3)

117.6(6)

C46

N52

C50

127.1(3)

C25

122.5(5)

C53

N52

C46

119.1(4)

C25

119.8(5)

C53

N52

C50

113.8(3)

C16

121.5(5)

N52

C53

N59

106.8(4)

119.0(5)

O54

C53

N52

126.6(4)

C16

119.5(5)

O54

C53

N59

126.6(4)

122.1(6)

N56

C55

C64

114.9(3)

118.7(6)

C48

N56

C55

121.1(3)

115.3(6)

C48

N56

C57

113.1(3)

126.0(6)

C57

N56

C55

122.8(3)

C10

116.9(6)

N56

C57

C50

103.2(3)

C13

O12

C11

116.6(3)

N56

C57

C58

111.2(3)

O12

C13

C18

115.1(3)

C58

C57

C50

115.5(3)

C14

C13

O12

124.9(4)

N59

C57

C50

102.9(3)

C14

C13

C18

120.0(4)

N59

C57

N56

112.5(3)

C13

C14

C15

122.0(4)

N59

C57

C58

111.1(4)

C14

C15

C24

121.6(4)

C53

N59

C57

114.1(3)

C16

C15

C14

118.0(3)

C53

N59

C60

121.8(4)

C16

C15

C24

120.1(4)

C57

N59

C60

123.5(3)

C15

C16

C6A

131.2(8)

N59

C60

C65

114.2(3)

C15

C16

116.8(4)

C63

O62

C61

113.1(3)

C15

C16

C17

118.7(4)

O62

C63

C69

120.9(3)

C17

C16

C6A

109.9(9)

C64

C63

O62

116.8(4)

C17

C16

124.5(5)

C64

C63

C69

122.3(4)

C18

C17

C16

122.2(4)

C63

C64

C55

120.8(4)

C17

C18

C13

119.0(4)

C63

C64

C65

119.1(4)

C17

C18

O19

125.1(4)

C65

C64

C55

120.1(3)

O19

C18

C13

115.9(4)

C64

C65

C60

121.1(4)

C20

O19

C18

119.5(4)

C66

C65

C60

119.5(4)

C23

O22

C21

113.2(3)

C66

C65

C64

119.4(4)

C24

C23

O22

121.0(3)

C65

C66

O67

117.0(4)

C30

C23

O22

115.5(4)

C65

C66

C70

122.6(4)

C30

C23

C24

123.5(4)

O67

C66

C70

120.3(4)

C23

C24

C15

124.2(4)

C66

O67

C68

113.3(3)

C23

C24

C25

116.4(3)

C63

C69

C75

122.9(4)

C25

C24

C15

119.3(4)

C70

C69

C63

118.1(4)

C25

C24

118.6(4)

C70

C69

C75

118.8(4)

C25

C26

122.8(4)

C66

C70

C85

122.5(4)

C24

C25

C5A

116.0(6)

C69

C70

C66

117.6(4)

C26

C25

C5A

125.1(6)

C69

C70

C85

120.0(4)

C26

C25

C24

118.3(4)

C73

O72

C71

117.3(3)

O27

C26

C25

120.1(4)

O72

C73

C78

116.1(4)

C31

C26

C25

122.9(4)

C74

C73

O72

124.2(4)

C31

C26

O27

117.0(4)

C74

C73

C78

119.7(4)

C26

O27

C28

114.3(3)

C73

C74

C75

121.2(4)

N35

C29

C30

113.3(3)

C74

C75

C69

122.9(4)

C23

C30

C29

120.3(4)

C76

C75

C69

118.8(4)

C23

C30

C31

118.8(4)

C76

C75

C74

118.3(4)

C31

C30

C29

120.9(4)

C75

C76

C77

118.2(5)

C26

C31

C30

118.9(4)

C75

C76

C86

120.5(4)

C26

C31

C32

120.3(4)

C77

C76

C86

121.0(4)

C30

C31

C32

120.8(4)

C78

C77

C76

122.2(5)

N38

C32

C31

114.1(3)

C77

C78

C73

119.2(4)

O33

C34

N35

126.2(4)

C77

C78

O79

126.5(5)

O33

C34

N42

125.1(4)

O79

C78

C73

114.4(5)

N35

C34

N42

108.7(3)

C78

O79

C80

116.2(4)

C29

N35

C36

123.4(4)

C83

O82

C81

116.4(5)

C34

N35

C29

123.8(3)

O82

C83

C88

116.6(6)

C34

N35

C36

112.8(3)

C84

C83

O82

124.1(6)

N35

C36

C37

110.0(4)

C84

C83

C88

119.3(6)

N35

C36

C43

101.8(3)

C83

C84

C85

122.6(5)

C37

C36

C43

115.5(4)

C84

C85

C70

123.4(5)

N38

C36

N35

112.6(3)

C86

C85

C70

119.5(5)

N38

C36

C37

112.5(4)

C86

C85

C84

117.1(4)

N38

C36

C43

104.0(4)

C85

C86

C76

119.6(4)

C36

N38

C32

121.9(4)

C85

C86

C87

119.1(5)

C39

N38

C32

119.2(4)

C87

C86

C76

120.8(5)

C39

N38

C36

111.9(4)

C88

C87

C86

120.9(5)

O40

C39

N38

125.3(5)

C83

C88

O89

118.6(6)

O40

C39

N45

127.0(5)

C87

C88

C83

120.8(5)

N45

C39

N38

107.7(5)

C87

C88

O89

120.6(6)

N42

C41

N49

114.9(4)

C90

O89

C88

119.2(5)

C34

N42

C41

121.3(3)

C3X

C1X

C2X

83(3)

C34

N42

C43

110.9(4)

C1X

C2X

C3X

38.7(14)

C41

N42

C43

126.9(3)

C1X

C3X

C2X

58(2)

N42

C43

C36

103.0(3)

Table 6 Torsion Angles for UM4139.
A	B	C	D	Angle/˚	A	B	C	D	Angle/˚
C1A	O2A	C3A	C4A	-19(3)	C39	N45	C46	N52	-111.0(4)
C1A	O2A	C3A	C8A	159(2)	O40	C39	N45	C43	174.0(3)
O2A	C3A	C4A	C5A	180(2)	O40	C39	N45	C46	6.7(6)
O2A	C3A	C8A	C7A	180(2)	C41	N42	C43	C36	-175.0(4)
O2A	C3A	C8A	O9A	6(3)	C41	N42	C43	C44	-50.4(5)
C3A	C4A	C5A	C6A	-5(4)	C41	N42	C43	N45	76.5(5)
C3A	C4A	C5A	C25	170.9(19)	C41	N49	C50	C51	57.3(5)
C3A	C8A	O9A	C10A	178(2)	C41	N49	C50	N52	-70.0(5)
C4A	C3A	C8A	C7A	-2(4)	C41	N49	C50	C57	-178.8(4)
C4A	C3A	C8A	O9A	-176(2)	N42	C34	N35	C29	176.7(4)
C4A	C5A	C6A	C7A	9(4)	N42	C34	N35	C36	-3.1(5)
C4A	C5A	C6A	C16	-174(2)	N42	C41	N49	C48	-103.9(4)
C4A	C5A	C25	C24	-178.0(18)	N42	C41	N49	C50	81.8(5)
C4A	C5A	C25	C26	11(3)	N42	C43	N45	C39	121.9(4)
C5A	C6A	C7A	C8A	-10(5)	N42	C43	N45	C46	-71.6(4)
C5A	C6A	C16	C15	-11(4)	C43	C36	N38	C32	165.3(3)
C5A	C6A	C16	C17	164(2)	C43	C36	N38	C39	14.8(4)
C5A	C25	C26	O27	-2.1(12)	C43	N45	C46	N52	83.5(4)
C5A	C25	C26	C31	177.0(11)	C44	C43	N45	C39	-111.5(4)
C6A	C5A	C25	C24	-2(3)	C44	C43	N45	C46	55.0(5)
C6A	C5A	C25	C26	-173(2)	N45	C46	N52	C50	-90.3(5)
C6A	C7A	C8A	C3A	6(4)	N45	C46	N52	C53	90.7(5)
C6A	C7A	C8A	O9A	179(3)	C46	N52	C53	O54	-1.2(6)
C6A	C16	C17	C18	-177.7(16)	C46	N52	C53	N59	177.2(3)
C7A	C6A	C16	C15	166(2)	O47	C48	N49	C41	-2.7(7)
C7A	C6A	C16	C17	-19(4)	O47	C48	N49	C50	172.2(4)
C7A	C8A	O9A	C10A	5(4)	O47	C48	N56	C55	22.4(6)
C8A	C3A	C4A	C5A	2(4)	O47	C48	N56	C57	-177.0(4)
C1	O2	C3	C4	5.7(10)	C48	N49	C50	C51	-117.3(4)
C1	O2	C3	C8	-175.1(7)	C48	N49	C50	N52	115.4(4)
O2	C3	C4	C5	-177.5(6)	C48	N49	C50	C57	6.6(4)
O2	C3	C8	C7	175.2(7)	C48	N56	C57	C50	4.6(4)
O2	C3	C8	O9	-3.3(10)	C48	N56	C57	C58	129.0(4)
C3	C4	C5	C6	2.8(11)	C48	N56	C57	N59	-105.6(4)
C3	C4	C5	C25	178.3(7)	N49	C41	N42	C34	79.9(5)
C3	C8	O9	C10	-177.1(8)	N49	C41	N42	C43	-88.5(4)
C4	C3	C8	C7	-5.6(12)	N49	C48	N56	C55	-161.3(3)
C4	C3	C8	O9	176.0(7)	N49	C48	N56	C57	-0.6(5)
C4	C5	C6	C7	-6.6(13)	N49	C50	N52	C46	77.7(4)
C4	C5	C6	C16	171.5(8)	N49	C50	N52	C53	-103.4(4)
C4	C5	C25	C24	-155.7(6)	N49	C50	C57	N56	-6.3(4)
C4	C5	C25	C26	18.2(10)	N49	C50	C57	C58	-127.8(4)
C5	C6	C7	C8	4.4(15)	N49	C50	C57	N59	110.9(3)
C5	C6	C16	C15	-10.0(12)	C50	N52	C53	O54	179.7(4)
C5	C6	C16	C17	170.6(7)	C50	N52	C53	N59	-1.8(4)
C5	C25	C26	O27	13.6(7)	C50	C57	N59	C53	6.3(4)
C5	C25	C26	C31	-167.3(5)	C50	C57	N59	C60	-165.4(3)
C6	C5	C25	C24	19.6(10)	C51	C50	N52	C46	-49.3(5)
C6	C5	C25	C26	-166.4(7)	C51	C50	N52	C53	129.6(4)
C6	C7	C8	C3	1.7(13)	C51	C50	C57	N56	114.6(4)
C6	C7	C8	O9	180.0(8)	C51	C50	C57	C58	-7.0(5)
C6	C16	C17	C18	177.9(7)	C51	C50	C57	N59	-128.3(4)
C7	C6	C16	C15	168.0(8)	N52	C50	C57	N56	-123.8(3)
C7	C6	C16	C17	-11.4(13)	N52	C50	C57	C58	114.7(4)
C7	C8	O9	C10	4.6(12)	N52	C50	C57	N59	-6.6(4)
C8	C3	C4	C5	3.3(11)	N52	C53	N59	C57	-3.2(4)
C11	O12	C13	C14	-3.4(6)	N52	C53	N59	C60	168.6(3)
C11	O12	C13	C18	178.6(4)	C53	N59	C60	C65	-94.2(5)
O12	C13	C14	C15	-178.1(3)	O54	C53	N59	C57	175.3(4)
O12	C13	C18	C17	178.0(4)	O54	C53	N59	C60	-12.9(6)
O12	C13	C18	O19	-0.5(6)	C55	N56	C57	C50	164.8(3)
C13	C14	C15	C16	-0.4(6)	C55	N56	C57	C58	-70.7(5)
C13	C14	C15	C24	173.0(4)	C55	N56	C57	N59	54.7(5)
C13	C18	O19	C20	165.7(5)	C55	C64	C65	C60	2.4(5)
C14	C13	C18	C17	-0.1(6)	C55	C64	C65	C66	-178.9(3)
C14	C13	C18	O19	-178.6(4)	N56	C48	N49	C41	-179.1(4)
C14	C15	C16	C6A	176(2)	N56	C48	N49	C50	-4.1(5)
C14	C15	C16	C6	-178.3(6)	N56	C55	C64	C63	-122.5(4)
C14	C15	C16	C17	1.2(6)	N56	C55	C64	C65	57.7(5)
C14	C15	C24	C23	10.3(6)	N56	C57	N59	C53	116.6(3)
C14	C15	C24	C25	-166.4(4)	N56	C57	N59	C60	-55.0(5)
C15	C16	C17	C18	-1.5(6)	C57	C50	N52	C46	-173.6(3)
C15	C24	C25	C5A	-6.7(11)	C57	C50	N52	C53	5.4(4)
C15	C24	C25	C5	-21.2(7)	C57	N59	C60	C65	76.8(5)
C15	C24	C25	C26	164.6(4)	C58	C57	N59	C53	-117.9(4)
C16	C6A	C7A	C8A	174(3)	C58	C57	N59	C60	70.4(4)
C16	C6	C7	C8	-173.6(9)	N59	C60	C65	C64	-61.1(5)
C16	C15	C24	C23	-176.5(4)	N59	C60	C65	C66	120.2(4)
C16	C15	C24	C25	6.8(6)	C60	C65	C66	O67	-8.0(5)
C16	C17	C18	C13	1.0(7)	C60	C65	C66	C70	169.7(4)
C16	C17	C18	O19	179.3(4)	C61	O62	C63	C64	101.6(4)
C17	C18	O19	C20	-12.7(8)	C61	O62	C63	C69	-79.5(4)
C18	C13	C14	C15	-0.2(6)	O62	C63	C64	C55	5.2(5)
C21	O22	C23	C24	75.1(5)	O62	C63	C64	C65	-175.0(3)
C21	O22	C23	C30	-105.0(4)	O62	C63	C69	C70	175.3(3)
O22	C23	C24	C15	13.6(6)	O62	C63	C69	C75	-1.4(5)
O22	C23	C24	C25	-169.6(3)	C63	C64	C65	C60	-177.4(3)
O22	C23	C30	C29	-4.6(6)	C63	C64	C65	C66	1.3(5)
O22	C23	C30	C31	177.9(3)	C63	C69	C70	C66	-1.5(5)
C23	C24	C25	C5A	176.4(10)	C63	C69	C70	C85	178.4(3)
C23	C24	C25	C5	161.9(5)	C63	C69	C75	C74	-15.3(6)
C23	C24	C25	C26	-12.3(6)	C63	C69	C75	C76	165.9(4)
C23	C30	C31	C26	-4.4(6)	C64	C55	N56	C48	82.6(5)
C23	C30	C31	C32	177.9(4)	C64	C55	N56	C57	-76.2(5)
C24	C15	C16	C6A	3(2)	C64	C63	C69	C70	-5.9(5)
C24	C15	C16	C6	8.3(7)	C64	C63	C69	C75	177.4(3)
C24	C15	C16	C17	-172.3(4)	C64	C65	C66	O67	173.3(3)
C24	C23	C30	C29	175.3(4)	C64	C65	C66	C70	-9.0(6)
C24	C23	C30	C31	-2.1(6)	C65	C66	O67	C68	-104.0(4)
C24	C25	C26	O27	-172.5(4)	C65	C66	C70	C69	9.0(6)
C24	C25	C26	C31	6.6(6)	C65	C66	C70	C85	-170.9(4)
C25	C5A	C6A	C7A	-168(3)	C66	C70	C85	C84	17.9(6)
C25	C5A	C6A	C16	10(4)	C66	C70	C85	C86	-165.7(4)
C25	C5	C6	C7	177.9(8)	O67	C66	C70	C69	-173.4(3)
C25	C5	C6	C16	-4.1(14)	O67	C66	C70	C85	6.7(6)
C25	C26	O27	C28	79.2(5)	C69	C63	C64	C55	-173.7(3)
C25	C26	C31	C30	2.0(7)	C69	C63	C64	C65	6.1(5)
C25	C26	C31	C32	179.8(4)	C69	C70	C85	C84	-162.0(4)
C26	C31	C32	N38	-117.9(5)	C69	C70	C85	C86	14.3(6)
O27	C26	C31	C30	-178.8(3)	C69	C75	C76	C77	-168.8(3)
O27	C26	C31	C32	-1.0(6)	C69	C75	C76	C86	17.1(5)
C29	C30	C31	C26	178.2(4)	C70	C66	O67	C68	78.3(5)
C29	C30	C31	C32	0.4(6)	C70	C69	C75	C74	168.0(4)
C29	N35	C36	C37	69.6(6)	C70	C69	C75	C76	-10.8(5)
C29	N35	C36	N38	-56.7(5)	C70	C85	C86	C76	-8.3(6)
C29	N35	C36	C43	-167.4(4)	C70	C85	C86	C87	179.4(4)
C30	C23	C24	C15	-166.3(4)	C71	O72	C73	C74	-0.9(6)
C30	C23	C24	C25	10.5(6)	C71	O72	C73	C78	179.5(4)
C30	C29	N35	C34	-102.8(5)	O72	C73	C74	C75	178.5(4)
C30	C29	N35	C36	77.0(5)	O72	C73	C78	C77	-173.2(4)
C30	C31	C32	N38	59.9(5)	O72	C73	C78	O79	6.7(6)
C31	C26	O27	C28	-100.0(5)	C73	C74	C75	C69	173.3(4)
C31	C32	N38	C36	-77.3(5)	C73	C74	C75	C76	-7.9(6)
C31	C32	N38	C39	71.1(5)	C73	C78	O79	C80	177.7(4)
C32	N38	C39	O40	23.2(5)	C74	C73	C78	C77	7.2(6)
C32	N38	C39	N45	-158.9(3)	C74	C73	C78	O79	-172.9(4)
O33	C34	N35	C29	-5.1(7)	C74	C75	C76	C77	12.3(6)
O33	C34	N35	C36	175.2(4)	C74	C75	C76	C86	-161.8(4)
O33	C34	N42	C41	3.0(6)	C75	C69	C70	C66	175.3(3)
O33	C34	N42	C43	173.1(4)	C75	C69	C70	C85	-4.8(5)
C34	N35	C36	C37	-110.6(4)	C75	C76	C77	C78	-7.3(6)
C34	N35	C36	N38	123.1(4)	C75	C76	C86	C85	-7.6(6)
C34	N35	C36	C43	12.4(5)	C75	C76	C86	C87	164.6(4)
C34	N42	C43	C36	15.7(4)	C76	C77	C78	C73	-2.5(6)
C34	N42	C43	C44	140.2(4)	C76	C77	C78	O79	177.6(4)
C34	N42	C43	N45	-92.8(4)	C76	C86	C87	C88	-169.6(4)
N35	C29	C30	C23	123.0(4)	C77	C76	C86	C85	178.5(4)
N35	C29	C30	C31	-59.7(5)	C77	C76	C86	C87	-9.3(6)
N35	C34	N42	C41	-178.7(3)	C77	C78	O79	C80	-2.4(7)
N35	C34	N42	C43	-8.6(5)	C78	C73	C74	C75	-2.0(6)
N35	C36	N38	C32	55.9(5)	C81	O82	C83	C84	-7.7(8)
N35	C36	N38	C39	-94.6(4)	C81	O82	C83	C88	174.1(5)
N35	C36	C43	N42	-16.0(4)	O82	C83	C84	C85	-179.8(4)
N35	C36	C43	C44	-137.3(4)	O82	C83	C88	C87	178.3(4)
N35	C36	C43	N45	101.7(3)	O82	C83	C88	O89	-2.3(7)
C36	N38	C39	O40	174.6(4)	C83	C84	C85	C70	-179.9(4)
C36	N38	C39	N45	-7.5(4)	C83	C84	C85	C86	3.6(7)
C36	C43	N45	C39	12.2(3)	C83	C88	O89	C90	117.3(8)
C36	C43	N45	C46	178.8(3)	C84	C83	C88	C87	0.0(8)
C37	C36	N38	C32	-69.1(4)	C84	C83	C88	O89	179.4(4)
C37	C36	N38	C39	140.4(3)	C84	C85	C86	C76	168.3(4)
C37	C36	C43	N42	103.2(4)	C84	C85	C86	C87	-4.0(6)
C37	C36	C43	C44	-18.2(6)	C85	C86	C87	C88	2.5(6)
C37	C36	C43	N45	-139.2(4)	C86	C76	C77	C78	166.7(4)
N38	C36	C43	N42	-133.1(3)	C86	C87	C88	C83	-0.5(7)
N38	C36	C43	C44	105.5(4)	C86	C87	C88	O89	-179.9(4)
N38	C36	C43	N45	-15.5(3)	C87	C88	O89	C90	-63.3(9)
N38	C39	N45	C43	-3.9(4)	C88	C83	C84	C85	-1.6(7)
N38	C39	N45	C46	-171.2(3)

Table 6 Torsion Angles for UM4139.

Angle/˚

C1A

O2A

C3A

C4A

-19(3)

C39

N45

C46

N52

-111.0(4)

C1A

O2A

C3A

C8A

159(2)

O40

C39

N45

C43

174.0(3)

O2A

C3A

C4A

C5A

180(2)

O40

C39

N45

C46

6.7(6)

O2A

C3A

C8A

C7A

180(2)

C41

N42

C43

C36

-175.0(4)

O2A

C3A

C8A

O9A

6(3)

C41

N42

C43

C44

-50.4(5)

C3A

C4A

C5A

C6A

-5(4)

C41

N42

C43

N45

76.5(5)

C3A

C4A

C5A

C25

170.9(19)

C41

N49

C50

C51

57.3(5)

C3A

C8A

O9A

C10A

178(2)

C41

N49

C50

N52

-70.0(5)

C4A

C3A

C8A

C7A

-2(4)

C41

N49

C50

C57

-178.8(4)

C4A

C3A

C8A

O9A

-176(2)

N42

C34

N35

C29

176.7(4)

C4A

C5A

C6A

C7A

9(4)

N42

C34

N35

C36

-3.1(5)

C4A

C5A

C6A

C16

-174(2)

N42

C41

N49

C48

-103.9(4)

C4A

C5A

C25

C24

-178.0(18)

N42

C41

N49

C50

81.8(5)

C4A

C5A

C25

C26

11(3)

N42

C43

N45

C39

121.9(4)

C5A

C6A

C7A

C8A

-10(5)

N42

C43

N45

C46

-71.6(4)

C5A

C6A

C16

C15

-11(4)

C43

C36

N38

C32

165.3(3)

C5A

C6A

C16

C17

164(2)

C43

C36

N38

C39

14.8(4)

C5A

C25

C26

O27

-2.1(12)

C43

N45

C46

N52

83.5(4)

C5A

C25

C26

C31

177.0(11)

C44

C43

N45

C39

-111.5(4)

C6A

C5A

C25

C24

-2(3)

C44

C43

N45

C46

55.0(5)

C6A

C5A

C25

C26

-173(2)

N45

C46

N52

C50

-90.3(5)

C6A

C7A

C8A

C3A

6(4)

N45

C46

N52

C53

90.7(5)

C6A

C7A

C8A

O9A

179(3)

C46

N52

C53

O54

-1.2(6)

C6A

C16

C17

C18

-177.7(16)

C46

N52

C53

N59

177.2(3)

C7A

C6A

C16

C15

166(2)

O47

C48

N49

C41

-2.7(7)

C7A

C6A

C16

C17

-19(4)

O47

C48

N49

C50

172.2(4)

C7A

C8A

O9A

C10A

5(4)

O47

C48

N56

C55

22.4(6)

C8A

C3A

C4A

C5A

2(4)

O47

C48

N56

C57

-177.0(4)

5.7(10)

C48

N49

C50

C51

-117.3(4)

-175.1(7)

C48

N49

C50

N52

115.4(4)

-177.5(6)

C48

N49

C50

C57

6.6(4)

175.2(7)

C48

N56

C57

C50

4.6(4)

-3.3(10)

C48

N56

C57

C58

129.0(4)

2.8(11)

C48

N56

C57

N59

-105.6(4)

C25

178.3(7)

N49

C41

N42

C34

79.9(5)

C10

-177.1(8)

N49

C41

N42

C43

-88.5(4)

-5.6(12)

N49

C48

N56

C55

-161.3(3)

176.0(7)

N49

C48

N56

C57

-0.6(5)

-6.6(13)

N49

C50

N52

C46

77.7(4)

C16

171.5(8)

N49

C50

N52

C53

-103.4(4)

C25

C24

-155.7(6)

N49

C50

C57

N56

-6.3(4)

C25

C26

18.2(10)

N49

C50

C57

C58

-127.8(4)

4.4(15)

N49

C50

C57

N59

110.9(3)

C16

C15

-10.0(12)

C50

N52

C53

O54

179.7(4)

C16

C17

170.6(7)

C50

N52

C53

N59

-1.8(4)

C25

C26

O27

13.6(7)

C50

C57

N59

C53

6.3(4)

C25

C26

C31

-167.3(5)

C50

C57

N59

C60

-165.4(3)

C25

C24

19.6(10)

C51

C50

N52

C46

-49.3(5)

C25

C26

-166.4(7)

C51

C50

N52

C53

129.6(4)

1.7(13)

C51

C50

C57

N56

114.6(4)

180.0(8)

C51

C50

C57

C58

-7.0(5)

C16

C17

C18

177.9(7)

C51

C50

C57

N59

-128.3(4)

C16

C15

168.0(8)

N52

C50

C57

N56

-123.8(3)

C16

C17

-11.4(13)

N52

C50

C57

C58

114.7(4)

C10

4.6(12)

N52

C50

C57

N59

-6.6(4)

3.3(11)

N52

C53

N59

C57

-3.2(4)

C11

O12

C13

C14

-3.4(6)

N52

C53

N59

C60

168.6(3)

C11

O12

C13

C18

178.6(4)

C53

N59

C60

C65

-94.2(5)

O12

C13

C14

C15

-178.1(3)

O54

C53

N59

C57

175.3(4)

O12

C13

C18

C17

178.0(4)

O54

C53

N59

C60

-12.9(6)

O12

C13

C18

O19

-0.5(6)

C55

N56

C57

C50

164.8(3)

C13

C14

C15

C16

-0.4(6)

C55

N56

C57

C58

-70.7(5)

C13

C14

C15

C24

173.0(4)

C55

N56

C57

N59

54.7(5)

C13

C18

O19

C20

165.7(5)

C55

C64

C65

C60

2.4(5)

C14

C13

C18

C17

-0.1(6)

C55

C64

C65

C66

-178.9(3)

C14

C13

C18

O19

-178.6(4)

N56

C48

N49

C41

-179.1(4)

C14

C15

C16

C6A

176(2)

N56

C48

N49

C50

-4.1(5)

C14

C15

C16

-178.3(6)

N56

C55

C64

C63

-122.5(4)

C14

C15

C16

C17

1.2(6)

N56

C55

C64

C65

57.7(5)

C14

C15

C24

C23

10.3(6)

N56

C57

N59

C53

116.6(3)

C14

C15

C24

C25

-166.4(4)

N56

C57

N59

C60

-55.0(5)

C15

C16

C17

C18

-1.5(6)

C57

C50

N52

C46

-173.6(3)

C15

C24

C25

C5A

-6.7(11)

C57

C50

N52

C53

5.4(4)

C15

C24

C25

-21.2(7)

C57

N59

C60

C65

76.8(5)

C15

C24

C25

C26

164.6(4)

C58

C57

N59

C53

-117.9(4)

C16

C6A

C7A

C8A

174(3)

C58

C57

N59

C60

70.4(4)

C16

-173.6(9)

N59

C60

C65

C64

-61.1(5)

C16

C15

C24

C23

-176.5(4)

N59

C60

C65

C66

120.2(4)

C16

C15

C24

C25

6.8(6)

C60

C65

C66

O67

-8.0(5)

C16

C17

C18

C13

1.0(7)

C60

C65

C66

C70

169.7(4)

C16

C17

C18

O19

179.3(4)

C61

O62

C63

C64

101.6(4)

C17

C18

O19

C20

-12.7(8)

C61

O62

C63

C69

-79.5(4)

C18

C13

C14

C15

-0.2(6)

O62

C63

C64

C55

5.2(5)

C21

O22

C23

C24

75.1(5)

O62

C63

C64

C65

-175.0(3)

C21

O22

C23

C30

-105.0(4)

O62

C63

C69

C70

175.3(3)

O22

C23

C24

C15

13.6(6)

O62

C63

C69

C75

-1.4(5)

O22

C23

C24

C25

-169.6(3)

C63

C64

C65

C60

-177.4(3)

O22

C23

C30

C29

-4.6(6)

C63

C64

C65

C66

1.3(5)

O22

C23

C30

C31

177.9(3)

C63

C69

C70

C66

-1.5(5)

C23

C24

C25

C5A

176.4(10)

C63

C69

C70

C85

178.4(3)

C23

C24

C25

161.9(5)

C63

C69

C75

C74

-15.3(6)

C23

C24

C25

C26

-12.3(6)

C63

C69

C75

C76

165.9(4)

C23

C30

C31

C26

-4.4(6)

C64

C55

N56

C48

82.6(5)

C23

C30

C31

C32

177.9(4)

C64

C55

N56

C57

-76.2(5)

C24

C15

C16

C6A

3(2)

C64

C63

C69

C70

-5.9(5)

C24

C15

C16

8.3(7)

C64

C63

C69

C75

177.4(3)

C24

C15

C16

C17

-172.3(4)

C64

C65

C66

O67

173.3(3)

C24

C23

C30

C29

175.3(4)

C64

C65

C66

C70

-9.0(6)

C24

C23

C30

C31

-2.1(6)

C65

C66

O67

C68

-104.0(4)

C24

C25

C26

O27

-172.5(4)

C65

C66

C70

C69

9.0(6)

C24

C25

C26

C31

6.6(6)

C65

C66

C70

C85

-170.9(4)

C25

C5A

C6A

C7A

-168(3)

C66

C70

C85

C84

17.9(6)

C25

C5A

C6A

C16

10(4)

C66

C70

C85

C86

-165.7(4)

C25

177.9(8)

O67

C66

C70

C69

-173.4(3)

C25

C16

-4.1(14)

O67

C66

C70

C85

6.7(6)

C25

C26

O27

C28

79.2(5)

C69

C63

C64

C55

-173.7(3)

C25

C26

C31

C30

2.0(7)

C69

C63

C64

C65

6.1(5)

C25

C26

C31

C32

179.8(4)

C69

C70

C85

C84

-162.0(4)

C26

C31

C32

N38

-117.9(5)

C69

C70

C85

C86

14.3(6)

O27

C26

C31

C30

-178.8(3)

C69

C75

C76

C77

-168.8(3)

O27

C26

C31

C32

-1.0(6)

C69

C75

C76

C86

17.1(5)

C29

C30

C31

C26

178.2(4)

C70

C66

O67

C68

78.3(5)

C29

C30

C31

C32

0.4(6)

C70

C69

C75

C74

168.0(4)

C29

N35

C36

C37

69.6(6)

C70

C69

C75

C76

-10.8(5)

C29

N35

C36

N38

-56.7(5)

C70

C85

C86

C76

-8.3(6)

C29

N35

C36

C43

-167.4(4)

C70

C85

C86

C87

179.4(4)

C30

C23

C24

C15

-166.3(4)

C71

O72

C73

C74

-0.9(6)

C30

C23

C24

C25

10.5(6)

C71

O72

C73

C78

179.5(4)

C30

C29

N35

C34

-102.8(5)

O72

C73

C74

C75

178.5(4)

C30

C29

N35

C36

77.0(5)

O72

C73

C78

C77

-173.2(4)

C30

C31

C32

N38

59.9(5)

O72

C73

C78

O79

6.7(6)

C31

C26

O27

C28

-100.0(5)

C73

C74

C75

C69

173.3(4)

C31

C32

N38

C36

-77.3(5)

C73

C74

C75

C76

-7.9(6)

C31

C32

N38

C39

71.1(5)

C73

C78

O79

C80

177.7(4)

C32

N38

C39

O40

23.2(5)

C74

C73

C78

C77

7.2(6)

C32

N38

C39

N45

-158.9(3)

C74

C73

C78

O79

-172.9(4)

O33

C34

N35

C29

-5.1(7)

C74

C75

C76

C77

12.3(6)

O33

C34

N35

C36

175.2(4)

C74

C75

C76

C86

-161.8(4)

O33

C34

N42

C41

3.0(6)

C75

C69

C70

C66

175.3(3)

O33

C34

N42

C43

173.1(4)

C75

C69

C70

C85

-4.8(5)

C34

N35

C36

C37

-110.6(4)

C75

C76

C77

C78

-7.3(6)

C34

N35

C36

N38

123.1(4)

C75

C76

C86

C85

-7.6(6)

C34

N35

C36

C43

12.4(5)

C75

C76

C86

C87

164.6(4)

C34

N42

C43

C36

15.7(4)

C76

C77

C78

C73

-2.5(6)

C34

N42

C43

C44

140.2(4)

C76

C77

C78

O79

177.6(4)

C34

N42

C43

N45

-92.8(4)

C76

C86

C87

C88

-169.6(4)

N35

C29

C30

C23

123.0(4)

C77

C76

C86

C85

178.5(4)

N35

C29

C30

C31

-59.7(5)

C77

C76

C86

C87

-9.3(6)

N35

C34

N42

C41

-178.7(3)

C77

C78

O79

C80

-2.4(7)

N35

C34

N42

C43

-8.6(5)

C78

C73

C74

C75

-2.0(6)

N35

C36

N38

C32

55.9(5)

C81

O82

C83

C84

-7.7(8)

N35

C36

N38

C39

-94.6(4)

C81

O82

C83

C88

174.1(5)

N35

C36

C43

N42

-16.0(4)

O82

C83

C84

C85

-179.8(4)

N35

C36

C43

C44

-137.3(4)

O82

C83

C88

C87

178.3(4)

N35

C36

C43

N45

101.7(3)

O82

C83

C88

O89

-2.3(7)

C36

N38

C39

O40

174.6(4)

C83

C84

C85

C70

-179.9(4)

C36

N38

C39

N45

-7.5(4)

C83

C84

C85

C86

3.6(7)

C36

C43

N45

C39

12.2(3)

C83

C88

O89

C90

117.3(8)

C36

C43

N45

C46

178.8(3)

C84

C83

C88

C87

0.0(8)

C37

C36

N38

C32

-69.1(4)

C84

C83

C88

O89

179.4(4)

C37

C36

N38

C39

140.4(3)

C84

C85

C86

C76

168.3(4)

C37

C36

C43

N42

103.2(4)

C84

C85

C86

C87

-4.0(6)

C37

C36

C43

C44

-18.2(6)

C85

C86

C87

C88

2.5(6)

C37

C36

C43

N45

-139.2(4)

C86

C76

C77

C78

166.7(4)

N38

C36

C43

N42

-133.1(3)

C86

C87

C88

C83

-0.5(7)

N38

C36

C43

C44

105.5(4)

C86

C87

C88

O89

-179.9(4)

N38

C36

C43

N45

-15.5(3)

C87

C88

O89

C90

-63.3(9)

N38

C39

N45

C43

-3.9(4)

C88

C83

C84

C85

-1.6(7)

N38

C39

N45

C46

-171.2(3)

Table 7 Hydrogen Atom Coordinates and Isotropic Displacement Parameters (Å²×10³) for UM4139.
Atom	x	y	z	U(eq)
H1A1	0.601746	0.0858	0.281714	174
H1A2	0.625937	-0.018824	0.290627	174
H1A3	0.622532	0.008755	0.365624	174
H4A	0.521056	0.179132	0.264335	75
H7A	0.223332	0.115427	0.311446	77
H10A	0.183595	-0.004697	0.425597	132
H10B	0.218745	-0.110117	0.442068	132
H10C	0.22149	-0.038344	0.348599	132
H1A	0.596074	0.125684	0.370077	197
H1B	0.567489	0.071791	0.470238	197
H1C	0.518283	0.171445	0.429878	197
H4	0.503388	0.234896	0.298905	73
H7	0.250587	0.122283	0.301315	77
H10D	0.206773	-0.003547	0.423648	143
H10E	0.263609	-0.101759	0.451293	143
H10F	0.2797	-0.038544	0.353422	143
H11A	0.042713	0.595835	-0.018357	110
H11B	0.150637	0.575877	-0.02689	110
H11C	0.078828	0.591388	0.054805	110
H14	0.217204	0.511776	0.077449	57
H17	0.17629	0.200012	0.213865	74
H20A	0.105066	0.178005	0.120472	225
H20B	-0.004759	0.195486	0.140273	225
H20C	0.041567	0.169854	0.213232	225
H21A	0.179093	0.642124	0.149168	123
H21B	0.259079	0.627099	0.19046	123
H21C	0.208716	0.541542	0.208903	123
H28A	0.682414	0.233284	0.147126	117
H28B	0.657686	0.319926	0.070112	117
H28C	0.58769	0.242188	0.127573	117
H29A	0.518128	0.657895	-0.004498	72
H29B	0.412529	0.682984	0.039977	72
H32A	0.666945	0.453426	0.116626	75
H32B	0.650193	0.539393	0.035719	75
H37A	0.72393	0.712547	0.022385	122
H37B	0.640256	0.786421	-0.000946	122
H37C	0.662876	0.69793	-0.0245	122
H41A	0.407823	0.8583	0.207854	65
H41B	0.495983	0.831668	0.241315	65
H44A	0.718666	0.724371	0.151305	105
H44B	0.645981	0.772077	0.212057	105
H44C	0.656963	0.816099	0.113122	105
H46A	0.609363	0.645788	0.33092	67
H46B	0.603127	0.538331	0.362134	67
H51A	0.497993	0.70674	0.464055	95
H51B	0.441248	0.800459	0.421581	95
H51C	0.535683	0.76656	0.365465	95
H55A	0.124496	0.736266	0.433913	59
H55B	0.144314	0.667388	0.520729	59
H58A	0.367381	0.634599	0.572485	92
H58B	0.258412	0.64261	0.588328	92
H58C	0.312817	0.732754	0.537744	92
H60A	0.233473	0.512003	0.575616	65
H60B	0.295875	0.436569	0.540049	65
H61A	0.056891	0.806729	0.257468	102
H61B	0.080217	0.710265	0.247079	102
H61C	0.153666	0.74869	0.264646	102
H68A	0.363692	0.29583	0.42607	128
H68B	0.361119	0.404712	0.377283	128
H68C	0.296748	0.348021	0.367852	128
H71A	-0.250252	0.815643	0.283705	127
H71B	-0.143345	0.797356	0.279016	127
H71C	-0.217865	0.740033	0.362316	127
H74	-0.070598	0.664629	0.352805	64
H77	-0.049669	0.437534	0.252232	84
H80A	-0.19009	0.542718	0.117556	186
H80B	-0.177075	0.45995	0.20193	186
H80C	-0.089143	0.507783	0.128923	186
H81A	0.243126	0.141042	0.520211	220
H81B	0.229227	0.033966	0.564708	220
H81C	0.161533	0.103432	0.605635	220
H84	0.163007	0.265052	0.501323	87
H87	-0.008065	0.30639	0.32256	88
H90A	-0.080898	0.132997	0.471722	307
H90B	-0.047814	0.052424	0.436682	307
H90C	-0.073728	0.154128	0.376305	307

Table 7 Hydrogen Atom Coordinates and Isotropic Displacement Parameters (Å²×10³) for UM4139.

Atom

U(eq)

H1A1

0.601746

0.0858

0.281714

174

H1A2

0.625937

-0.018824

0.290627

174

H1A3

0.622532

0.008755

0.365624

174

H4A

0.521056

0.179132

0.264335

H7A

0.223332

0.115427

0.311446

H10A

0.183595

-0.004697

0.425597

132

H10B

0.218745

-0.110117

0.442068

132

H10C

0.22149

-0.038344

0.348599

132

H1A

0.596074

0.125684

0.370077

197

H1B

0.567489

0.071791

0.470238

197

H1C

0.518283

0.171445

0.429878

197

0.503388

0.234896

0.298905

0.250587

0.122283

0.301315

H10D

0.206773

-0.003547

0.423648

143

H10E

0.263609

-0.101759

0.451293

143

H10F

0.2797

-0.038544

0.353422

143

H11A

0.042713

0.595835

-0.018357

110

H11B

0.150637

0.575877

-0.02689

110

H11C

0.078828

0.591388

0.054805

110

H14

0.217204

0.511776

0.077449

H17

0.17629

0.200012

0.213865

H20A

0.105066

0.178005

0.120472

225

H20B

-0.004759

0.195486

0.140273

225

H20C

0.041567

0.169854

0.213232

225

H21A

0.179093

0.642124

0.149168

123

H21B

0.259079

0.627099

0.19046

123

H21C

0.208716

0.541542

0.208903

123

H28A

0.682414

0.233284

0.147126

117

H28B

0.657686

0.319926

0.070112

117

H28C

0.58769

0.242188

0.127573

117

H29A

0.518128

0.657895

-0.004498

H29B

0.412529

0.682984

0.039977

H32A

0.666945

0.453426

0.116626

H32B

0.650193

0.539393

0.035719

H37A

0.72393

0.712547

0.022385

122

H37B

0.640256

0.786421

-0.000946

122

H37C

0.662876

0.69793

-0.0245

122

H41A

0.407823

0.8583

0.207854

H41B

0.495983

0.831668

0.241315

H44A

0.718666

0.724371

0.151305

105

H44B

0.645981

0.772077

0.212057

105

H44C

0.656963

0.816099

0.113122

105

H46A

0.609363

0.645788

0.33092

H46B

0.603127

0.538331

0.362134

H51A

0.497993

0.70674

0.464055

H51B

0.441248

0.800459

0.421581

H51C

0.535683

0.76656

0.365465

H55A

0.124496

0.736266

0.433913

H55B

0.144314

0.667388

0.520729

H58A

0.367381

0.634599

0.572485

H58B

0.258412

0.64261

0.588328

H58C

0.312817

0.732754

0.537744

H60A

0.233473

0.512003

0.575616

H60B

0.295875

0.436569

0.540049

H61A

0.056891

0.806729

0.257468

102

H61B

0.080217

0.710265

0.247079

102

H61C

0.153666

0.74869

0.264646

102

H68A

0.363692

0.29583

0.42607

128

H68B

0.361119

0.404712

0.377283

128

H68C

0.296748

0.348021

0.367852

128

H71A

-0.250252

0.815643

0.283705

127

H71B

-0.143345

0.797356

0.279016

127

H71C

-0.217865

0.740033

0.362316

127

H74

-0.070598

0.664629

0.352805

H77

-0.049669

0.437534

0.252232

H80A

-0.19009

0.542718

0.117556

186

H80B

-0.177075

0.45995

0.20193

186

H80C

-0.089143

0.507783

0.128923

186

H81A

0.243126

0.141042

0.520211

220

H81B

0.229227

0.033966

0.564708

220

H81C

0.161533

0.103432

0.605635

220

H84

0.163007

0.265052

0.501323

H87

-0.008065

0.30639

0.32256

H90A

-0.080898

0.132997

0.471722

307

H90B

-0.047814

0.052424

0.436682

307

H90C

-0.073728

0.154128

0.376305

307

Table 8 Atomic Occupancy for UM4139.
Atom	Occupancy	Atom	Occupancy	Atom	Occupancy
C1A	0.257(4)	H1A1	0.257(4)	H1A2	0.257(4)
H1A3	0.257(4)	O2A	0.257(4)	C3A	0.257(4)
C4A	0.257(4)	H4A	0.257(4)	C5A	0.257(4)
C6A	0.257(4)	C7A	0.257(4)	H7A	0.257(4)
C8A	0.257(4)	O9A	0.257(4)	C10A	0.257(4)
H10A	0.257(4)	H10B	0.257(4)	H10C	0.257(4)
C1	0.743(4)	H1A	0.743(4)	H1B	0.743(4)
H1C	0.743(4)	O2	0.743(4)	C3	0.743(4)
C4	0.743(4)	H4	0.743(4)	C5	0.743(4)
C6	0.743(4)	C7	0.743(4)	H7	0.743(4)
C8	0.743(4)	O9	0.743(4)	C10	0.743(4)
H10D	0.743(4)	H10E	0.743(4)	H10F	0.743(4)
C1X	0.412(8)	C2X	0.412(8)	C3X	0.412(8)
C1Y	0.257(4)	C2Y	0.257(4)

Table 8 Atomic Occupancy for UM4139.

Atom

Occupancy

Atom

Occupancy

Atom

Occupancy

C1A

0.257(4)

H1A1

0.257(4)

H1A2

0.257(4)

H1A3

0.257(4)

O2A

0.257(4)

C3A

0.257(4)

C4A

0.257(4)

H4A

0.257(4)

C5A

0.257(4)

C6A

0.257(4)

C7A

0.257(4)

H7A

0.257(4)

C8A

0.257(4)

O9A

0.257(4)

C10A

0.257(4)

H10A

0.257(4)

H10B

0.257(4)

H10C

0.257(4)

0.743(4)

H1A

0.743(4)

H1B

0.743(4)

H1C

0.743(4)

C10

0.743(4)

H10D

0.743(4)

H10E

0.743(4)

H10F

0.743(4)

C1X

0.412(8)

C2X

0.412(8)

C3X

0.412(8)

C1Y

0.257(4)

C2Y

0.257(4)

Experimental:

A suitable single crystals of C_67.75H₆₈N₈O₁₆ (UM4139) was selected and measured on a Bruker D8Venture w/ PhotonIII diffractometer [1]. The crystal was kept at 210(2) K during data collection. The integral intensity were correct for absorption using SADABS software [2] using multi-scan method. Resulting minimum and maximum transmission are 0.826 and 0.993 respectively. The structure was solved with the ShelXT (Sheldrick, 2015a) [3] program and refined with the ShelXL (Sheldrick, 2015c) program using least-square minimisation [4]. Number of restraints used = 485.

Crystal structure determination:

Crystal Data for C_67.75H₆₈N₈O₁₆ (M =1250.30 g/mol): triclinic, space group P-1 (no. 2), a = 15.414(4) Å, b = 16.050(5) Å, c = 18.165(5) Å, α = 64.669(7)°, β = 69.128(6)°, γ = 76.782(7)°, V = 3779.9(18) Å³, Z = 2, T = 210(2) K, μ(MoKα) = 0.079 mm^-1, Dcalc = 1.099 g/cm³, 89161 reflections measured (4.374° ≤ 2Θ ≤ 49.998°), 13305 unique (R_int = 0.0216, R_sig = 0.1676) which were used in all calculations. The final R₁ was 0.0856 (I > 2σ(I)) and wR₂ was 0.1633 (all data).

Refinement details: The structure contains a strongly disordered solvent which was accounted for using the SQUEEZE procedure from Platon software (Spek, 2015). Total amount of removed electron density is 314 electrons per unit cell. H atoms were positioned from geometric considerations and refined as riding on the attached atom with Uiso constrained to be 20% larger (50% for methyl groups) than Ueqv of the attached atom. Orientation of methyl groups was optimized.

References:

Bruker (2021). Apex4. Bruker AXS Inc., Madison, Wisconsin, USA.
Krause, L., Herbst-Irmer, R., Sheldrick, G.M., Stalke, D. (2015). J. Appl. Cryst. 48, 3-10.
Sheldrick, G. M. (2015a). Acta Cryst. A17, 3-8.
Sheldrick, G. M. (2015c). Acta Cryst. C17, 3-8.
Dolomanov, O.V., Bourhis, L.J., Gildea, R.J, Howard, J.A.K. & Puschmann, H. (2009), J. Appl. Cryst. 42, 339-341.

Refinement model description

Number of restraints - 485, number of constraints - unknown.

This report has been created with Olex2 [5], compiled on 2023.03.06 svn.rbb2c1857 for OlexSys.