cu_20230517_ZM_BJ

Table 1 Crystal data and structure refinement for cu_20230517_ZM_BJ_7S.
Identification code	cu_20230517_ZM_BJ_7S
Empirical formula	C₁₉H₂₄N₂O₂
Formula weight	312.40
Temperature/K	193.00
Crystal system	monoclinic
Space group	P2₁/n
a/Å	13.7001(5)
b/Å	6.7852(2)
c/Å	19.5638(6)
α/°	90
β/°	107.516(2)
γ/°	90
Volume/Å³	1734.29(10)
Z	4
ρ_calcg/cm³	1.196
μ/mm^‑1	0.618
F(000)	672.0
Crystal size/mm³	0.13 × 0.12 × 0.11
Radiation	CuKα (λ = 1.54178)
2Θ range for data collection/°	6.994 to 136.634
Index ranges	-16 ≤ h ≤ 16, -8 ≤ k ≤ 6, -19 ≤ l ≤ 23
Reflections collected	13998
Independent reflections	3140 [R_int = 0.0548, R_sigma = 0.0381]
Data/restraints/parameters	3140/0/210
Goodness-of-fit on F²	1.067
Final R indexes [I>=2σ (I)]	R₁ = 0.0448, wR₂ = 0.1214
Final R indexes [all data]	R₁ = 0.0531, wR₂ = 0.1264
Largest diff. peak/hole / e Å^-3	0.22/-0.23

Table 2 Fractional Atomic Coordinates (×10⁴) and Equivalent Isotropic Displacement Parameters (Å²×10³) for cu_20230517_ZM_BJ_7S. U_eq is defined as 1/3 of the trace of the orthogonalised U_IJ tensor.
Atom	x	y	z	U(eq)
C1	7960.9(13)	5324(3)	8349.6(10)	43.4(4)
O1	4429.9(9)	3078.3(19)	9302.2(6)	41.9(3)
N1	5817.0(10)	5086.5(19)	9441.4(7)	31.1(3)
N2	5104.0(9)	837(2)	7490.8(7)	31.0(3)
C2	7154.1(12)	3989(3)	8171.1(9)	37.3(4)
O2	1717.7(12)	4862(3)	5494.8(8)	71.7(5)
C3	6465.9(11)	4003(2)	8565.9(8)	28.8(3)
C4	8086.1(13)	6621(3)	8914.0(10)	42.5(4)
C5	7410.7(12)	6654(2)	9319.3(9)	35.8(4)
C6	6603.4(11)	5337(2)	9124.6(8)	29.2(3)
C7	5185.1(12)	3603(2)	9132.4(8)	30.5(3)
C8	5567.2(11)	2690(2)	8545.2(7)	28.7(3)
C9	5894.8(14)	494(2)	8727.5(9)	38.8(4)
C10	5402.5(14)	-655(2)	8043.1(9)	38.0(4)
C11	4716.2(11)	2476(2)	7824.5(8)	28.8(3)
C12	4466.4(12)	4232(2)	7327.5(9)	34.9(4)
C13	4046.0(12)	1846(3)	6305.2(8)	35.6(4)
C14	4345.3(13)	172(2)	6829.3(8)	36.9(4)
C15	4111.2(13)	1649(3)	5641.8(9)	43.0(4)
C16	3847.2(16)	3130(3)	5050.5(10)	54.5(5)
C17	2599.0(13)	3438(3)	6657.9(9)	42.1(4)
C18	1794.5(14)	3192(3)	5938.0(10)	52.8(5)
C19	3685.1(12)	3689(2)	6598.5(8)	35.2(4)

Table 2 Fractional Atomic Coordinates (×10⁴) and Equivalent Isotropic Displacement Parameters (Å²×10³) for cu_20230517_ZM_BJ_7S. U_eq is defined as 1/3 of the trace of the orthogonalised U_IJ tensor.

Atom

U(eq)

7960.9(13)

5324(3)

8349.6(10)

43.4(4)

4429.9(9)

3078.3(19)

9302.2(6)

41.9(3)

5817.0(10)

5086.5(19)

9441.4(7)

31.1(3)

5104.0(9)

837(2)

7490.8(7)

31.0(3)

7154.1(12)

3989(3)

8171.1(9)

37.3(4)

1717.7(12)

4862(3)

5494.8(8)

71.7(5)

6465.9(11)

4003(2)

8565.9(8)

28.8(3)

8086.1(13)

6621(3)

8914.0(10)

42.5(4)

7410.7(12)

6654(2)

9319.3(9)

35.8(4)

6603.4(11)

5337(2)

9124.6(8)

29.2(3)

5185.1(12)

3603(2)

9132.4(8)

30.5(3)

5567.2(11)

2690(2)

8545.2(7)

28.7(3)

5894.8(14)

494(2)

8727.5(9)

38.8(4)

C10

5402.5(14)

-655(2)

8043.1(9)

38.0(4)

C11

4716.2(11)

2476(2)

7824.5(8)

28.8(3)

C12

4466.4(12)

4232(2)

7327.5(9)

34.9(4)

C13

4046.0(12)

1846(3)

6305.2(8)

35.6(4)

C14

4345.3(13)

172(2)

6829.3(8)

36.9(4)

C15

4111.2(13)

1649(3)

5641.8(9)

43.0(4)

C16

3847.2(16)

3130(3)

5050.5(10)

54.5(5)

C17

2599.0(13)

3438(3)

6657.9(9)

42.1(4)

C18

1794.5(14)

3192(3)

5938.0(10)

52.8(5)

C19

3685.1(12)

3689(2)

6598.5(8)

35.2(4)

Table 3 Anisotropic Displacement Parameters (Å²×10³) for cu_20230517_ZM_BJ_7S. The Anisotropic displacement factor exponent takes the form: -2π²[h²a*²U₁₁+2hka*b*U₁₂+…].
Atom	U₁₁	U₂₂	U₃₃	U₂₃	U₁₃	U₁₂
C1	34.1(9)	57.8(11)	40.7(10)	7.6(8)	14.9(7)	2.0(8)
O1	44.9(7)	48.8(7)	38.3(6)	-14.8(5)	21.7(5)	-14.3(5)
N1	34.4(7)	33.1(7)	26.2(6)	-8.3(5)	9.8(5)	-2.9(5)
N2	34.3(7)	31.4(7)	25.5(6)	-6.6(5)	6.2(5)	2.3(5)
C2	35.4(8)	47.4(10)	29.6(8)	-0.6(7)	10.3(6)	3.4(7)
O2	68.0(10)	105.3(14)	39.9(8)	12.1(8)	13.4(7)	43.0(9)
C3	27.5(7)	32.5(8)	23.7(7)	-0.1(6)	3.5(5)	3.1(6)
C4	31.2(8)	45.5(10)	47.6(10)	5.7(8)	7.0(7)	-5.6(7)
C5	34.3(8)	33.1(8)	35.4(8)	-0.9(7)	3.5(7)	-1.1(7)
C6	28.0(7)	30.8(8)	26.2(7)	1.8(6)	4.4(6)	2.4(6)
C7	33.5(8)	32.0(8)	25.4(7)	-4.7(6)	7.8(6)	-1.0(6)
C8	31.3(7)	30.3(8)	23.6(7)	-3.1(6)	7.0(6)	0.9(6)
C9	49.8(10)	31.9(9)	31.3(8)	-0.4(7)	7.1(7)	4.0(7)
C10	48.3(9)	28.9(8)	34.5(9)	-2.2(7)	9.1(7)	2.9(7)
C11	29.6(7)	30.8(8)	25.2(7)	-6.8(6)	6.8(6)	-0.8(6)
C12	38.0(8)	30.5(8)	31.4(8)	-4.5(7)	3.0(6)	1.0(7)
C13	31.6(8)	41.4(9)	30.4(8)	-7.0(7)	4.0(6)	-0.2(7)
C14	40.8(9)	35.7(9)	30.3(8)	-10.9(7)	4.9(7)	1.1(7)
C15	39.6(9)	53.2(11)	32.2(9)	-7.7(8)	5.0(7)	1.9(8)
C16	57.0(12)	69.0(13)	34.8(10)	2.8(9)	9.8(8)	-2.8(10)
C17	36.8(9)	49.1(10)	37.0(9)	-0.1(8)	6.2(7)	6.9(7)
C18	35.3(9)	70.7(14)	44.7(11)	-14.9(10)	0.3(8)	10.6(9)
C19	37.6(8)	36.0(9)	27.8(8)	-0.7(7)	3.3(6)	2.4(7)

Table 3 Anisotropic Displacement Parameters (Å²×10³) for cu_20230517_ZM_BJ_7S. The Anisotropic displacement factor exponent takes the form: -2π²[h²a*²U₁₁+2hka*b*U₁₂+…].

Atom

U₁₁

U₂₂

U₃₃

U₂₃

U₁₃

U₁₂

34.1(9)

57.8(11)

40.7(10)

7.6(8)

14.9(7)

2.0(8)

44.9(7)

48.8(7)

38.3(6)

-14.8(5)

21.7(5)

-14.3(5)

34.4(7)

33.1(7)

26.2(6)

-8.3(5)

9.8(5)

-2.9(5)

34.3(7)

31.4(7)

25.5(6)

-6.6(5)

6.2(5)

2.3(5)

35.4(8)

47.4(10)

29.6(8)

-0.6(7)

10.3(6)

3.4(7)

68.0(10)

105.3(14)

39.9(8)

12.1(8)

13.4(7)

43.0(9)

27.5(7)

32.5(8)

23.7(7)

-0.1(6)

3.5(5)

3.1(6)

31.2(8)

45.5(10)

47.6(10)

5.7(8)

7.0(7)

-5.6(7)

34.3(8)

33.1(8)

35.4(8)

-0.9(7)

3.5(7)

-1.1(7)

28.0(7)

30.8(8)

26.2(7)

1.8(6)

4.4(6)

2.4(6)

33.5(8)

32.0(8)

25.4(7)

-4.7(6)

7.8(6)

-1.0(6)

31.3(7)

30.3(8)

23.6(7)

-3.1(6)

7.0(6)

0.9(6)

49.8(10)

31.9(9)

31.3(8)

-0.4(7)

7.1(7)

4.0(7)

C10

48.3(9)

28.9(8)

34.5(9)

-2.2(7)

9.1(7)

2.9(7)

C11

29.6(7)

30.8(8)

25.2(7)

-6.8(6)

6.8(6)

-0.8(6)

C12

38.0(8)

30.5(8)

31.4(8)

-4.5(7)

3.0(6)

1.0(7)

C13

31.6(8)

41.4(9)

30.4(8)

-7.0(7)

4.0(6)

-0.2(7)

C14

40.8(9)

35.7(9)

30.3(8)

-10.9(7)

4.9(7)

1.1(7)

C15

39.6(9)

53.2(11)

32.2(9)

-7.7(8)

5.0(7)

1.9(8)

C16

57.0(12)

69.0(13)

34.8(10)

2.8(9)

9.8(8)

-2.8(10)

C17

36.8(9)

49.1(10)

37.0(9)

-0.1(8)

6.2(7)

6.9(7)

C18

35.3(9)

70.7(14)

44.7(11)

-14.9(10)

0.3(8)

10.6(9)

C19

37.6(8)

36.0(9)

27.8(8)

-0.7(7)

3.3(6)

2.4(7)

Table 4 Bond Lengths for cu_20230517_ZM_BJ_7S.
Atom	Atom	Length/Å	Atom	Atom	Length/Å
C1	C2	1.390(3)	C5	C6	1.383(2)
C1	C4	1.382(3)	C7	C8	1.530(2)
O1	C7	1.2307(19)	C8	C9	1.566(2)
N1	C6	1.4056(19)	C8	C11	1.542(2)
N1	C7	1.346(2)	C9	C10	1.520(2)
N2	C10	1.447(2)	C11	C12	1.511(2)
N2	C11	1.4676(19)	C12	C19	1.548(2)
N2	C14	1.4660(19)	C13	C14	1.502(2)
C2	C3	1.387(2)	C13	C15	1.334(2)
O2	C18	1.411(3)	C13	C19	1.519(2)
C3	C6	1.388(2)	C15	C16	1.493(3)
C3	C8	1.510(2)	C17	C18	1.514(2)
C4	C5	1.388(2)	C17	C19	1.536(2)

Table 4 Bond Lengths for cu_20230517_ZM_BJ_7S.

Atom

Length/Å

Atom

Length/Å

1.390(3)

1.383(2)

1.382(3)

1.530(2)

1.2307(19)

1.566(2)

1.4056(19)

C11

1.542(2)

1.346(2)

C10

1.520(2)

C10

1.447(2)

C11

C12

1.511(2)

C11

1.4676(19)

C12

C19

1.548(2)

C14

1.4660(19)

C13

C14

1.502(2)

1.387(2)

C13

C15

1.334(2)

C18

1.411(3)

C13

C19

1.519(2)

1.388(2)

C15

C16

1.493(3)

1.510(2)

C17

C18

1.514(2)

1.388(2)

C17

C19

1.536(2)

Table 5 Bond Angles for cu_20230517_ZM_BJ_7S.
Atom	Atom	Atom	Angle/˚	Atom	Atom	Atom	Angle/˚
C4	C1	C2	120.93(16)	C7	C8	C9	110.71(13)
C7	N1	C6	111.52(12)	C7	C8	C11	112.91(12)
C10	N2	C11	104.88(12)	C11	C8	C9	101.80(12)
C10	N2	C14	114.20(13)	C10	C9	C8	105.45(13)
C14	N2	C11	111.75(12)	N2	C10	C9	104.47(13)
C3	C2	C1	118.58(16)	N2	C11	C8	101.70(11)
C2	C3	C6	119.28(15)	N2	C11	C12	110.71(12)
C2	C3	C8	131.80(14)	C12	C11	C8	118.46(13)
C6	C3	C8	108.78(13)	C11	C12	C19	111.41(13)
C1	C4	C5	121.51(16)	C14	C13	C19	114.67(13)
C6	C5	C4	116.60(16)	C15	C13	C14	120.23(16)
C3	C6	N1	109.16(13)	C15	C13	C19	125.09(16)
C5	C6	N1	127.74(14)	N2	C14	C13	110.20(13)
C5	C6	C3	123.09(14)	C13	C15	C16	127.93(18)
O1	C7	N1	125.05(14)	C18	C17	C19	113.10(15)
O1	C7	C8	126.23(14)	O2	C18	C17	112.44(17)
N1	C7	C8	108.71(12)	C13	C19	C12	109.31(13)
C3	C8	C7	101.63(12)	C13	C19	C17	111.73(14)
C3	C8	C9	112.30(13)	C17	C19	C12	111.93(14)
C3	C8	C11	117.78(12)

Table 5 Bond Angles for cu_20230517_ZM_BJ_7S.

Atom

Angle/˚

Atom

Angle/˚

120.93(16)

110.71(13)

111.52(12)

C11

112.91(12)

C10

C11

104.88(12)

C11

101.80(12)

C10

C14

114.20(13)

C10

105.45(13)

C14

C11

111.75(12)

C10

104.47(13)

118.58(16)

C11

101.70(11)

119.28(15)

C11

C12

110.71(12)

131.80(14)

C12

C11

118.46(13)

108.78(13)

C11

C12

C19

111.41(13)

121.51(16)

C14

C13

C19

114.67(13)

116.60(16)

C15

C13

C14

120.23(16)

109.16(13)

C15

C13

C19

125.09(16)

127.74(14)

C14

C13

110.20(13)

123.09(14)

C13

C15

C16

127.93(18)

125.05(14)

C18

C17

C19

113.10(15)

126.23(14)

C18

C17

112.44(17)

108.71(12)

C13

C19

C12

109.31(13)

101.63(12)

C13

C19

C17

111.73(14)

112.30(13)

C17

C19

C12

111.93(14)

C11

117.78(12)

Table 6 Torsion Angles for cu_20230517_ZM_BJ_7S.
A	B	C	D	Angle/˚	A	B	C	D	Angle/˚
C1	C2	C3	C6	-0.1(2)	C7	C8	C11	N2	-154.42(12)
C1	C2	C3	C8	-175.37(15)	C7	C8	C11	C12	84.05(17)
C1	C4	C5	C6	-0.6(3)	C8	C3	C6	N1	-4.05(17)
O1	C7	C8	C3	177.25(16)	C8	C3	C6	C5	175.21(14)
O1	C7	C8	C9	-63.3(2)	C8	C9	C10	N2	15.46(17)
O1	C7	C8	C11	50.1(2)	C8	C11	C12	C19	173.64(13)
N1	C7	C8	C3	-3.07(16)	C9	C8	C11	N2	-35.70(14)
N1	C7	C8	C9	116.41(14)	C9	C8	C11	C12	-157.23(14)
N1	C7	C8	C11	-130.19(14)	C10	N2	C11	C8	47.88(14)
N2	C11	C12	C19	56.80(17)	C10	N2	C11	C12	174.64(13)
C2	C1	C4	C5	-0.5(3)	C10	N2	C14	C13	177.12(13)
C2	C3	C6	N1	179.69(14)	C11	N2	C10	C9	-39.68(16)
C2	C3	C6	C5	-1.1(2)	C11	N2	C14	C13	58.28(17)
C2	C3	C8	C7	179.89(16)	C11	C8	C9	C10	12.60(16)
C2	C3	C8	C9	61.5(2)	C11	C12	C19	C13	-50.14(18)
C2	C3	C8	C11	-56.2(2)	C11	C12	C19	C17	74.18(17)
C3	C8	C9	C10	-114.29(15)	C14	N2	C10	C9	-162.34(14)
C3	C8	C11	N2	87.54(15)	C14	N2	C11	C8	172.11(12)
C3	C8	C11	C12	-33.99(19)	C14	N2	C11	C12	-61.12(16)
C4	C1	C2	C3	0.9(3)	C14	C13	C15	C16	179.74(17)
C4	C5	C6	N1	-179.48(15)	C14	C13	C19	C12	49.43(18)
C4	C5	C6	C3	1.4(2)	C14	C13	C19	C17	-75.01(17)
C6	N1	C7	O1	-179.47(15)	C15	C13	C14	N2	126.18(16)
C6	N1	C7	C8	0.84(17)	C15	C13	C19	C12	-130.34(17)
C6	C3	C8	C7	4.26(15)	C15	C13	C19	C17	105.21(19)
C6	C3	C8	C9	-114.08(14)	C18	C17	C19	C12	171.87(15)
C6	C3	C8	C11	128.16(14)	C18	C17	C19	C13	-65.2(2)
C7	N1	C6	C3	2.04(18)	C19	C13	C14	N2	-53.61(18)
C7	N1	C6	C5	-177.18(15)	C19	C13	C15	C16	-0.5(3)
C7	C8	C9	C10	132.88(14)	C19	C17	C18	O2	-62.7(2)

Table 6 Torsion Angles for cu_20230517_ZM_BJ_7S.

Angle/˚

-0.1(2)

C11

-154.42(12)

-175.37(15)

C11

C12

84.05(17)

-0.6(3)

-4.05(17)

177.25(16)

175.21(14)

-63.3(2)

C10

15.46(17)

C11

50.1(2)

C11

C12

C19

173.64(13)

-3.07(16)

C11

-35.70(14)

116.41(14)

C11

C12

-157.23(14)

C11

-130.19(14)

C10

C11

47.88(14)

C11

C12

C19

56.80(17)

C10

C11

C12

174.64(13)

-0.5(3)

C10

C14

C13

177.12(13)

179.69(14)

C11

C10

-39.68(16)

-1.1(2)

C11

C14

C13

58.28(17)

179.89(16)

C11

C10

12.60(16)

61.5(2)

C11

C12

C19

C13

-50.14(18)

C11

-56.2(2)

C11

C12

C19

C17

74.18(17)

C10

-114.29(15)

C14

C10

-162.34(14)

C11

87.54(15)

C14

C11

172.11(12)

C11

C12

-33.99(19)

C14

C11

C12

-61.12(16)

0.9(3)

C14

C13

C15

C16

179.74(17)

-179.48(15)

C14

C13

C19

C12

49.43(18)

1.4(2)

C14

C13

C19

C17

-75.01(17)

-179.47(15)

C15

C13

C14

126.18(16)

0.84(17)

C15

C13

C19

C12

-130.34(17)

4.26(15)

C15

C13

C19

C17

105.21(19)

-114.08(14)

C18

C17

C19

C12

171.87(15)

C11

128.16(14)

C18

C17

C19

C13

-65.2(2)

2.04(18)

C19

C13

C14

-53.61(18)

-177.18(15)

C19

C13

C15

C16

-0.5(3)

C10

132.88(14)

C19

C17

C18

-62.7(2)

Table 7 Hydrogen Atom Coordinates (Å×10⁴) and Isotropic Displacement Parameters (Å²×10³) for cu_20230517_ZM_BJ_7S.
Atom	x	y	z	U(eq)
H1	8432.94	5344.73	8079.85	52
H1A	5746.48	5808.74	9797.18	37
H2	7075.61	3087.3	7786.97	45
H2A	1396.37	5756.42	5632.05	108
H4	8647.21	7511.73	9027.21	51
H5	7498.6	7535.09	9710.53	43
H9A	6649.21	363.74	8871.12	47
H9B	5647.8	8.6	9123.25	47
H10A	5896.12	-1590.57	7942.05	46
H10B	4798.49	-1397.94	8079.91	46
H11	4075.12	2037.42	7923.57	35
H12A	5102.16	4727.97	7246.55	42
H12B	4181.02	5299.33	7554.97	42
H14A	3732.05	-332.25	6940.32	44
H14B	4635.52	-915.55	6614.36	44
H15	4355.39	414.03	5532.42	52
H16A	4447.19	3374.47	4888.57	82
H16B	3635.24	4363.29	5224.89	82
H16C	3285.72	2625.45	4649.85	82
H17A	2585.48	2269.31	6957.97	50
H17B	2426.72	4605.79	6902.28	50
H18A	1966.08	2026.31	5692.03	63
H18B	1122.76	2945.82	6014.54	63
H19	3669.62	4792.38	6256.68	42

Table 7 Hydrogen Atom Coordinates (Å×10⁴) and Isotropic Displacement Parameters (Å²×10³) for cu_20230517_ZM_BJ_7S.

Atom

U(eq)

8432.94

5344.73

8079.85

H1A

5746.48

5808.74

9797.18

7075.61

3087.3

7786.97

H2A

1396.37

5756.42

5632.05

108

8647.21

7511.73

9027.21

7498.6

7535.09

9710.53

H9A

6649.21

363.74

8871.12

H9B

5647.8

8.6

9123.25

H10A

5896.12

-1590.57

7942.05

H10B

4798.49

-1397.94

8079.91

H11

4075.12

2037.42

7923.57

H12A

5102.16

4727.97

7246.55

H12B

4181.02

5299.33

7554.97

H14A

3732.05

-332.25

6940.32

H14B

4635.52

-915.55

6614.36

H15

4355.39

414.03

5532.42

H16A

4447.19

3374.47

4888.57

H16B

3635.24

4363.29

5224.89

H16C

3285.72

2625.45

4649.85

H17A

2585.48

2269.31

6957.97

H17B

2426.72

4605.79

6902.28

H18A

1966.08

2026.31

5692.03

H18B

1122.76

2945.82

6014.54

H19

3669.62

4792.38

6256.68

Experimental

Single crystals of C₁₉H₂₄N₂O₂ [cu_20230517_ZM_BJ_7S] were []. A suitable crystal was selected and [] on a Bruker D8 VENTURE diffractometer. The crystal was kept at 193.00 K during data collection. Using Olex2 [1], the structure was solved with the olex2.solve [2] structure solution program using Charge Flipping and refined with the olex2.refine [3] refinement package using Gauss-Newton minimisation.

Dolomanov, O.V., Bourhis, L.J., Gildea, R.J, Howard, J.A.K. & Puschmann, H. (2009), J. Appl. Cryst. 42, 339-341.
Bourhis, L.J., Dolomanov, O.V., Gildea, R.J., Howard, J.A.K., Puschmann, H. (2015). Acta Cryst. A71, 59-75.
Bourhis, L.J., Dolomanov, O.V., Gildea, R.J., Howard, J.A.K., Puschmann, H. (2015). Acta Cryst. A71, 59-75.

Crystal structure determination of [cu_20230517_ZM_BJ_7S]

Crystal Data for C₁₉H₂₄N₂O₂ (M =312.40 g/mol): monoclinic, space group P2₁/n (no. 14), a = 13.7001(5) Å, b = 6.7852(2) Å, c = 19.5638(6) Å, β = 107.516(2)°, V = 1734.29(10) Å³, Z = 4, T = 193.00 K, μ(CuKα) = 0.618 mm^-1, Dcalc = 1.196 g/cm³, 13998 reflections measured (6.994° ≤ 2Θ ≤ 136.634°), 3140 unique (R_int = 0.0548, R_sigma = 0.0381) which were used in all calculations. The final R₁ was 0.0448 (I > 2σ(I)) and wR₂ was 0.1264 (all data).

Refinement model description

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

Details:

1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2.a Ternary CH refined with riding coordinates:
 C11(H11), C19(H19)
2.b Secondary CH2 refined with riding coordinates:
 C9(H9a,H9b), C10(H10a,H10b), C12(H12a,H12b), C14(H14a,H14b), C17(H17a,H17b),
 C18(H18a,H18b)
2.c Aromatic/amide H refined with riding coordinates:
 C1(H1), N1(H1a), C2(H2), C4(H4), C5(H5), C15(H15)
2.d Idealised Me refined as rotating group:
 C16(H16a,H16b,H16c)
2.e Idealised tetrahedral OH refined as rotating group:
 O2(H2a)

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