cu_20230512_YS_BJSK_7R

Table 1 Crystal data and structure refinement for cu_20230512_YS_BJSK_7R_0m.
Identification code	cu_20230512_YS_BJSK_7R_0m
Empirical formula	C₂₀H₂₅Cl₃N₂O₂
Formula weight	431.77
Temperature/K	193.15
Crystal system	monoclinic
Space group	C2/c
a/Å	20.2581(7)
b/Å	10.2318(3)
c/Å	20.6978(5)
α/°	90
β/°	97.037(2)
γ/°	90
Volume/Å³	4257.9(2)
Z	8
ρ_calcg/cm³	1.347
μ/mm^‑1	4.037
F(000)	1808.0
Crystal size/mm³	0.13 × 0.11 × 0.1
Radiation	CuKα (λ = 1.54178)
2Θ range for data collection/°	8.608 to 136.648
Index ranges	-24 ≤ h ≤ 24, -12 ≤ k ≤ 12, -24 ≤ l ≤ 24
Reflections collected	51503
Independent reflections	3910 [R_int = 0.0553, R_sigma = 0.0235]
Data/restraints/parameters	3910/0/246
Goodness-of-fit on F²	1.096
Final R indexes [I>=2σ (I)]	R₁ = 0.0497, wR₂ = 0.1403
Final R indexes [all data]	R₁ = 0.0556, wR₂ = 0.1457
Largest diff. peak/hole / e Å^-3	0.81/-0.71

Table 2 Fractional Atomic Coordinates (×10⁴) and Equivalent Isotropic Displacement Parameters (Å²×10³) for cu_20230512_YS_BJSK_7R_0m. U_eq is defined as 1/3 of the trace of the orthogonalised U_IJ tensor.
Atom	x	y	z	U(eq)
O1	2450.0(8)	1261.6(15)	2216.5(7)	36.2(4)
O2	2138.9(10)	316.1(19)	6107.5(8)	47.0(4)
N1	1980.3(9)	3202.9(18)	2468.9(8)	31.1(4)
N2	1950.7(9)	-686.2(17)	3273.9(8)	30.9(4)
C1	544.0(12)	2664(3)	3292.6(12)	40.0(5)
C2	309.8(13)	3919(3)	3383.4(14)	49.4(7)
C3	636.5(13)	4997(3)	3166.4(14)	48.6(6)
C4	1199.2(12)	4861(2)	2849.5(12)	39.3(5)
C5	1424.4(10)	3605(2)	2766.9(10)	30.4(5)
C6	1108.7(11)	2513(2)	2984.7(10)	30.4(5)
C7	1496.4(11)	1312(2)	2848.4(10)	28.8(4)
C8	2035.7(11)	1888(2)	2470.1(9)	29.2(4)
C9	1122.7(12)	159(2)	2476.7(11)	39.4(5)
C10	1336.5(13)	-1071(2)	2872.7(12)	42.4(6)
C11	1818.9(10)	645.9(19)	3482.7(9)	26.8(4)
C12	2443.2(11)	1240(2)	3835.2(10)	29.9(4)
C13	2702.3(11)	424(2)	4442.5(10)	30.5(5)
C14	2747.7(12)	-997(2)	4246.0(11)	34.6(5)
C15	2139.2(12)	-1528(2)	3842.1(11)	35.6(5)
C16	3279.6(14)	-1759(3)	4399.8(13)	49.6(7)
C17	3914.0(15)	-1403(4)	4810.1(18)	70.2(10)
C18	2261.3(12)	600(2)	4992.1(10)	32.6(5)
C19	2596.2(13)	139(2)	5645.5(10)	37.7(5)
Cl1	4258.3(5)	1939.4(11)	3673.4(4)	78.9(3)
Cl2	4306.9(4)	2620.1(8)	5028.4(3)	59.3(2)
Cl3	4888.7(6)	4325.0(14)	4143.5(5)	108.4(5)
C20	4239.2(15)	3230(3)	4229.9(14)	54.8(7)

Table 2 Fractional Atomic Coordinates (×10⁴) and Equivalent Isotropic Displacement Parameters (Å²×10³) for cu_20230512_YS_BJSK_7R_0m. U_eq is defined as 1/3 of the trace of the orthogonalised U_IJ tensor.

Atom

U(eq)

2450.0(8)

1261.6(15)

2216.5(7)

36.2(4)

2138.9(10)

316.1(19)

6107.5(8)

47.0(4)

1980.3(9)

3202.9(18)

2468.9(8)

31.1(4)

1950.7(9)

-686.2(17)

3273.9(8)

30.9(4)

544.0(12)

2664(3)

3292.6(12)

40.0(5)

309.8(13)

3919(3)

3383.4(14)

49.4(7)

636.5(13)

4997(3)

3166.4(14)

48.6(6)

1199.2(12)

4861(2)

2849.5(12)

39.3(5)

1424.4(10)

3605(2)

2766.9(10)

30.4(5)

1108.7(11)

2513(2)

2984.7(10)

30.4(5)

1496.4(11)

1312(2)

2848.4(10)

28.8(4)

2035.7(11)

1888(2)

2470.1(9)

29.2(4)

1122.7(12)

159(2)

2476.7(11)

39.4(5)

C10

1336.5(13)

-1071(2)

2872.7(12)

42.4(6)

C11

1818.9(10)

645.9(19)

3482.7(9)

26.8(4)

C12

2443.2(11)

1240(2)

3835.2(10)

29.9(4)

C13

2702.3(11)

424(2)

4442.5(10)

30.5(5)

C14

2747.7(12)

-997(2)

4246.0(11)

34.6(5)

C15

2139.2(12)

-1528(2)

3842.1(11)

35.6(5)

C16

3279.6(14)

-1759(3)

4399.8(13)

49.6(7)

C17

3914.0(15)

-1403(4)

4810.1(18)

70.2(10)

C18

2261.3(12)

600(2)

4992.1(10)

32.6(5)

C19

2596.2(13)

139(2)

5645.5(10)

37.7(5)

Cl1

4258.3(5)

1939.4(11)

3673.4(4)

78.9(3)

Cl2

4306.9(4)

2620.1(8)

5028.4(3)

59.3(2)

Cl3

4888.7(6)

4325.0(14)

4143.5(5)

108.4(5)

C20

4239.2(15)

3230(3)

4229.9(14)

54.8(7)

Table 3 Anisotropic Displacement Parameters (Å²×10³) for cu_20230512_YS_BJSK_7R_0m. The Anisotropic displacement factor exponent takes the form: -2π²[h²a*²U₁₁+2hka*b*U₁₂+…].
Atom	U₁₁	U₂₂	U₃₃	U₂₃	U₁₃	U₁₂
O1	46.0(9)	36.2(8)	28.9(8)	-1.3(6)	14.3(7)	3.1(7)
O2	62.1(11)	53.6(11)	27.1(8)	9.3(7)	12.5(8)	13.0(9)
N1	35.7(9)	30.9(9)	28.2(9)	3.6(7)	9.4(7)	0.4(7)
N2	43.1(10)	23.7(9)	26.7(9)	-0.6(7)	7.5(7)	-2.2(7)
C1	33.7(12)	50.1(14)	37.4(12)	8.4(10)	8.9(9)	3.8(10)
C2	39.3(13)	60.9(17)	50.3(15)	7.4(13)	15.0(11)	15.6(12)
C3	46.6(14)	45.8(15)	53.9(15)	3.0(12)	8.7(12)	17.2(12)
C4	40.5(12)	36.0(12)	41.5(13)	4.4(10)	4.8(10)	6.4(10)
C5	32.4(11)	33.9(11)	24.4(10)	2.9(8)	1.6(8)	4.1(9)
C6	30.2(10)	37.3(12)	23.1(10)	3.5(8)	1.2(8)	2.4(9)
C7	34.5(11)	29.9(11)	22.1(10)	0.8(8)	4.5(8)	-2.3(8)
C8	35.4(11)	32.7(11)	19.2(9)	1.7(8)	2.3(8)	-0.1(9)
C9	43.4(13)	43.1(13)	30.6(11)	-4.4(10)	-0.2(10)	-8.9(10)
C10	52.8(14)	35.0(12)	39.1(13)	-4.8(10)	4.3(11)	-11.9(11)
C11	35.0(11)	24.7(10)	21.8(9)	0.4(8)	7.8(8)	0.5(8)
C12	36.7(11)	27.9(10)	25.0(10)	2.6(8)	3.0(8)	-2.1(8)
C13	35.1(11)	31.2(11)	24.9(10)	3.6(8)	3.1(8)	2.0(9)
C14	46.5(13)	31.6(11)	28.1(10)	7.7(9)	13.9(9)	7.1(9)
C15	53.1(14)	25.2(10)	30.6(11)	2.1(9)	13.6(10)	2.0(9)
C16	56.2(16)	47.1(15)	48.7(15)	12.4(12)	19.8(12)	18.9(12)
C17	46.9(16)	82(2)	83(2)	28.8(19)	11.5(15)	22.3(16)
C18	42.7(12)	30.7(11)	24.3(10)	0.5(8)	3.9(9)	5.2(9)
C19	51.1(14)	36.5(12)	25.8(11)	3.9(9)	5.7(10)	7.8(10)
Cl1	72.9(5)	100.3(7)	64.3(5)	-14.6(5)	12.3(4)	25.4(5)
Cl2	49.3(4)	78.8(5)	49.5(4)	13.0(3)	4.7(3)	4.3(3)
Cl3	108.6(8)	132.4(10)	79.5(7)	37.9(6)	-7.4(6)	-56.0(7)
C20	49.0(15)	69.6(19)	45.9(15)	7.4(13)	5.7(12)	6.8(14)

Table 3 Anisotropic Displacement Parameters (Å²×10³) for cu_20230512_YS_BJSK_7R_0m. The Anisotropic displacement factor exponent takes the form: -2π²[h²a*²U₁₁+2hka*b*U₁₂+…].

Atom

U₁₁

U₂₂

U₃₃

U₂₃

U₁₃

U₁₂

46.0(9)

36.2(8)

28.9(8)

-1.3(6)

14.3(7)

3.1(7)

62.1(11)

53.6(11)

27.1(8)

9.3(7)

12.5(8)

13.0(9)

35.7(9)

30.9(9)

28.2(9)

3.6(7)

9.4(7)

0.4(7)

43.1(10)

23.7(9)

26.7(9)

-0.6(7)

7.5(7)

-2.2(7)

33.7(12)

50.1(14)

37.4(12)

8.4(10)

8.9(9)

3.8(10)

39.3(13)

60.9(17)

50.3(15)

7.4(13)

15.0(11)

15.6(12)

46.6(14)

45.8(15)

53.9(15)

3.0(12)

8.7(12)

17.2(12)

40.5(12)

36.0(12)

41.5(13)

4.4(10)

4.8(10)

6.4(10)

32.4(11)

33.9(11)

24.4(10)

2.9(8)

1.6(8)

4.1(9)

30.2(10)

37.3(12)

23.1(10)

3.5(8)

1.2(8)

2.4(9)

34.5(11)

29.9(11)

22.1(10)

0.8(8)

4.5(8)

-2.3(8)

35.4(11)

32.7(11)

19.2(9)

1.7(8)

2.3(8)

-0.1(9)

43.4(13)

43.1(13)

30.6(11)

-4.4(10)

-0.2(10)

-8.9(10)

C10

52.8(14)

35.0(12)

39.1(13)

-4.8(10)

4.3(11)

-11.9(11)

C11

35.0(11)

24.7(10)

21.8(9)

0.4(8)

7.8(8)

0.5(8)

C12

36.7(11)

27.9(10)

25.0(10)

2.6(8)

3.0(8)

-2.1(8)

C13

35.1(11)

31.2(11)

24.9(10)

3.6(8)

3.1(8)

2.0(9)

C14

46.5(13)

31.6(11)

28.1(10)

7.7(9)

13.9(9)

7.1(9)

C15

53.1(14)

25.2(10)

30.6(11)

2.1(9)

13.6(10)

2.0(9)

C16

56.2(16)

47.1(15)

48.7(15)

12.4(12)

19.8(12)

18.9(12)

C17

46.9(16)

82(2)

83(2)

28.8(19)

11.5(15)

22.3(16)

C18

42.7(12)

30.7(11)

24.3(10)

0.5(8)

3.9(9)

5.2(9)

C19

51.1(14)

36.5(12)

25.8(11)

3.9(9)

5.7(10)

7.8(10)

Cl1

72.9(5)

100.3(7)

64.3(5)

-14.6(5)

12.3(4)

25.4(5)

Cl2

49.3(4)

78.8(5)

49.5(4)

13.0(3)

4.7(3)

4.3(3)

Cl3

108.6(8)

132.4(10)

79.5(7)

37.9(6)

-7.4(6)

-56.0(7)

C20

49.0(15)

69.6(19)

45.9(15)

7.4(13)

5.7(12)

6.8(14)

Table 4 Bond Lengths for cu_20230512_YS_BJSK_7R_0m.
Atom	Atom	Length/Å	Atom	Atom	Length/Å
O1	C8	1.224(3)	C7	C9	1.553(3)
O2	C19	1.422(3)	C7	C11	1.551(3)
N1	C5	1.410(3)	C9	C10	1.535(4)
N1	C8	1.351(3)	C11	C12	1.508(3)
N2	C10	1.463(3)	C12	C13	1.546(3)
N2	C11	1.464(3)	C13	C14	1.516(3)
N2	C15	1.470(3)	C13	C18	1.541(3)
C1	C2	1.390(4)	C14	C15	1.504(3)
C1	C6	1.385(3)	C14	C16	1.337(3)
C2	C3	1.388(4)	C16	C17	1.496(5)
C3	C4	1.390(4)	C18	C19	1.512(3)
C4	C5	1.382(3)	Cl1	C20	1.755(3)
C5	C6	1.390(3)	Cl2	C20	1.756(3)
C6	C7	1.504(3)	Cl3	C20	1.754(3)
C7	C8	1.538(3)

Table 4 Bond Lengths for cu_20230512_YS_BJSK_7R_0m.

Atom

Length/Å

Atom

Length/Å

1.224(3)

1.553(3)

C19

1.422(3)

C11

1.551(3)

1.410(3)

C10

1.535(4)

1.351(3)

C11

C12

1.508(3)

C10

1.463(3)

C12

C13

1.546(3)

C11

1.464(3)

C13

C14

1.516(3)

C15

1.470(3)

C13

C18

1.541(3)

1.390(4)

C14

C15

1.504(3)

1.385(3)

C14

C16

1.337(3)

1.388(4)

C16

C17

1.496(5)

1.390(4)

C18

C19

1.512(3)

1.382(3)

Cl1

C20

1.755(3)

1.390(3)

Cl2

C20

1.756(3)

1.504(3)

Cl3

C20

1.754(3)

1.538(3)

Table 5 Bond Angles for cu_20230512_YS_BJSK_7R_0m.
Atom	Atom	Atom	Angle/˚	Atom	Atom	Atom	Angle/˚
C8	N1	C5	111.14(18)	O1	C8	C7	125.8(2)
C10	N2	C11	104.19(18)	N1	C8	C7	108.59(18)
C10	N2	C15	114.57(18)	C10	C9	C7	105.64(18)
C11	N2	C15	110.37(16)	N2	C10	C9	104.29(18)
C6	C1	C2	118.7(2)	N2	C11	C7	103.42(16)
C3	C2	C1	120.4(2)	N2	C11	C12	110.20(17)
C2	C3	C4	121.6(2)	C12	C11	C7	118.30(17)
C5	C4	C3	117.0(2)	C11	C12	C13	110.91(17)
C4	C5	N1	128.3(2)	C14	C13	C12	108.99(17)
C4	C5	C6	122.4(2)	C14	C13	C18	111.70(17)
C6	C5	N1	109.34(19)	C18	C13	C12	111.56(17)
C1	C6	C5	119.9(2)	C15	C14	C13	115.04(19)
C1	C6	C7	131.1(2)	C16	C14	C13	124.7(2)
C5	C6	C7	108.94(18)	C16	C14	C15	120.2(2)
C6	C7	C8	101.68(17)	N2	C15	C14	110.36(18)
C6	C7	C9	118.64(19)	C14	C16	C17	127.2(3)
C6	C7	C11	112.07(16)	C19	C18	C13	112.75(18)
C8	C7	C9	111.86(17)	O2	C19	C18	107.67(19)
C8	C7	C11	110.34(17)	Cl1	C20	Cl2	110.18(18)
C11	C7	C9	102.42(17)	Cl3	C20	Cl1	109.66(17)
O1	C8	N1	125.6(2)	Cl3	C20	Cl2	110.47(17)

Table 5 Bond Angles for cu_20230512_YS_BJSK_7R_0m.

Atom

Angle/˚

Atom

Angle/˚

111.14(18)

125.8(2)

C10

C11

104.19(18)

108.59(18)

C10

C15

114.57(18)

C10

105.64(18)

C11

C15

110.37(16)

C10

104.29(18)

118.7(2)

C11

103.42(16)

120.4(2)

C11

C12

110.20(17)

121.6(2)

C12

C11

118.30(17)

117.0(2)

C11

C12

C13

110.91(17)

128.3(2)

C14

C13

C12

108.99(17)

122.4(2)

C14

C13

C18

111.70(17)

109.34(19)

C18

C13

C12

111.56(17)

119.9(2)

C15

C14

C13

115.04(19)

131.1(2)

C16

C14

C13

124.7(2)

108.94(18)

C16

C14

C15

120.2(2)

101.68(17)

C15

C14

110.36(18)

118.64(19)

C14

C16

C17

127.2(3)

C11

112.07(16)

C19

C18

C13

112.75(18)

111.86(17)

C19

C18

107.67(19)

C11

110.34(17)

Cl1

C20

Cl2

110.18(18)

C11

102.42(17)

Cl3

C20

Cl1

109.66(17)

125.6(2)

Cl3

C20

Cl2

110.47(17)

Table 6 Torsion Angles for cu_20230512_YS_BJSK_7R_0m.
A	B	C	D	Angle/˚	A	B	C	D	Angle/˚
N1	C5	C6	C1	-179.66(19)	C8	C7	C11	N2	-87.43(19)
N1	C5	C6	C7	2.6(2)	C8	C7	C11	C12	34.7(2)
N2	C11	C12	C13	-59.8(2)	C9	C7	C8	O1	-47.4(3)
C1	C2	C3	C4	0.6(4)	C9	C7	C8	N1	133.15(19)
C1	C6	C7	C8	177.8(2)	C9	C7	C11	N2	31.8(2)
C1	C6	C7	C9	54.7(3)	C9	C7	C11	C12	153.91(18)
C1	C6	C7	C11	-64.4(3)	C10	N2	C11	C7	-45.6(2)
C2	C1	C6	C5	-0.7(3)	C10	N2	C11	C12	-172.95(17)
C2	C1	C6	C7	176.5(2)	C10	N2	C15	C14	-176.04(19)
C2	C3	C4	C5	-0.8(4)	C11	N2	C10	C9	40.4(2)
C3	C4	C5	N1	-179.6(2)	C11	N2	C15	C14	-58.8(2)
C3	C4	C5	C6	0.2(3)	C11	C7	C8	O1	65.9(3)
C4	C5	C6	C1	0.5(3)	C11	C7	C8	N1	-113.53(19)
C4	C5	C6	C7	-177.3(2)	C11	C7	C9	C10	-7.6(2)
C5	N1	C8	O1	176.1(2)	C11	C12	C13	C14	50.9(2)
C5	N1	C8	C7	-4.4(2)	C11	C12	C13	C18	-73.0(2)
C5	C6	C7	C8	-4.8(2)	C12	C13	C14	C15	-48.4(2)
C5	C6	C7	C9	-127.9(2)	C12	C13	C14	C16	130.7(2)
C5	C6	C7	C11	113.0(2)	C12	C13	C18	C19	-163.84(19)
C6	C1	C2	C3	0.2(4)	C13	C14	C15	N2	52.8(2)
C6	C7	C8	O1	-175.0(2)	C13	C14	C16	C17	2.8(4)
C6	C7	C8	N1	5.5(2)	C13	C18	C19	O2	-178.50(19)
C6	C7	C9	C10	-131.5(2)	C14	C13	C18	C19	73.9(2)
C6	C7	C11	N2	160.04(17)	C15	N2	C10	C9	161.05(18)
C6	C7	C11	C12	-77.8(2)	C15	N2	C11	C7	-169.04(17)
C7	C9	C10	N2	-19.2(2)	C15	N2	C11	C12	63.6(2)
C7	C11	C12	C13	-178.36(17)	C15	C14	C16	C17	-178.1(3)
C8	N1	C5	C4	-179.0(2)	C16	C14	C15	N2	-126.3(2)
C8	N1	C5	C6	1.2(2)	C18	C13	C14	C15	75.3(2)
C8	C7	C9	C10	110.6(2)	C18	C13	C14	C16	-105.6(3)

Table 6 Torsion Angles for cu_20230512_YS_BJSK_7R_0m.

Angle/˚

-179.66(19)

C11

-87.43(19)

2.6(2)

C11

C12

34.7(2)

C11

C12

C13

-59.8(2)

-47.4(3)

0.6(4)

133.15(19)

177.8(2)

C11

31.8(2)

54.7(3)

C11

C12

153.91(18)

C11

-64.4(3)

C10

C11

-45.6(2)

-0.7(3)

C10

C11

C12

-172.95(17)

176.5(2)

C10

C15

C14

-176.04(19)

-0.8(4)

C11

C10

40.4(2)

-179.6(2)

C11

C15

C14

-58.8(2)

0.2(3)

C11

65.9(3)

0.5(3)

C11

-113.53(19)

-177.3(2)

C11

C10

-7.6(2)

176.1(2)

C11

C12

C13

C14

50.9(2)

-4.4(2)

C11

C12

C13

C18

-73.0(2)

-4.8(2)

C12

C13

C14

C15

-48.4(2)

-127.9(2)

C12

C13

C14

C16

130.7(2)

C11

113.0(2)

C12

C13

C18

C19

-163.84(19)

0.2(4)

C13

C14

C15

52.8(2)

-175.0(2)

C13

C14

C16

C17

2.8(4)

5.5(2)

C13

C18

C19

-178.50(19)

C10

-131.5(2)

C14

C13

C18

C19

73.9(2)

C11

160.04(17)

C15

C10

161.05(18)

C11

C12

-77.8(2)

C15

C11

-169.04(17)

C10

-19.2(2)

C15

C11

C12

63.6(2)

C11

C12

C13

-178.36(17)

C15

C14

C16

C17

-178.1(3)

-179.0(2)

C16

C14

C15

-126.3(2)

1.2(2)

C18

C13

C14

C15

75.3(2)

C10

110.6(2)

C18

C13

C14

C16

-105.6(3)

Table 7 Hydrogen Atom Coordinates (Å×10⁴) and Isotropic Displacement Parameters (Å²×10³) for cu_20230512_YS_BJSK_7R_0m.
Atom	x	y	z	U(eq)
H2	2279.87	-72.78	6454.52	71
H1	2255.15	3738.99	2303.7	37
H1A	321.02	1924.14	3439.04	48
H2A	-76.12	4040.97	3595.04	59
H3	471.41	5847.61	3236.22	58
H4	1418.98	5598.82	2696.74	47
H9A	635.47	284.95	2448.78	47
H9B	1247.4	89.7	2030.26	47
H10A	992.22	-1333.43	3147.9	51
H10B	1417.67	-1807.5	2582.27	51
H11	1478.16	600.67	3793.12	32
H12A	2349.32	2142.59	3969.59	36
H12B	2789.85	1281.46	3537.66	36
H13	3160.46	735.03	4605.68	37
H15A	2230.04	-2423.25	3694.52	43
H15B	1766.95	-1574.89	4109.77	43
H16	3251.69	-2622.62	4229.77	59
H17A	4291.48	-1604.18	4572.7	105
H17B	3953.47	-1905.72	5216.12	105
H17C	3912.62	-467.36	4910.11	105
H18A	2145.23	1535.57	5024.04	39
H18B	1842.72	105.58	4880.79	39
H19A	2719.06	-795.2	5621.84	45
H19B	3005.82	650.88	5774.27	45
H20	3805.85	3701.33	4134.46	66

Table 7 Hydrogen Atom Coordinates (Å×10⁴) and Isotropic Displacement Parameters (Å²×10³) for cu_20230512_YS_BJSK_7R_0m.

Atom

U(eq)

2279.87

-72.78

6454.52

2255.15

3738.99

2303.7

H1A

321.02

1924.14

3439.04

H2A

-76.12

4040.97

3595.04

471.41

5847.61

3236.22

1418.98

5598.82

2696.74

H9A

635.47

284.95

2448.78

H9B

1247.4

89.7

2030.26

H10A

992.22

-1333.43

3147.9

H10B

1417.67

-1807.5

2582.27

H11

1478.16

600.67

3793.12

H12A

2349.32

2142.59

3969.59

H12B

2789.85

1281.46

3537.66

H13

3160.46

735.03

4605.68

H15A

2230.04

-2423.25

3694.52

H15B

1766.95

-1574.89

4109.77

H16

3251.69

-2622.62

4229.77

H17A

4291.48

-1604.18

4572.7

105

H17B

3953.47

-1905.72

5216.12

105

H17C

3912.62

-467.36

4910.11

105

H18A

2145.23

1535.57

5024.04

H18B

1842.72

105.58

4880.79

H19A

2719.06

-795.2

5621.84

H19B

3005.82

650.88

5774.27

H20

3805.85

3701.33

4134.46

Experimental

Single crystals of C₂₀H₂₅Cl₃N₂O₂ [cu_20230512_YS_BJSK_7R_0m] were []. A suitable crystal was selected and [] on a Bruker D8 VENTURE diffractometer. The crystal was kept at 193.15 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 SHELXL [3] refinement package using Least Squares 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.
Sheldrick, G.M. (2015). Acta Cryst. C71, 3-8.

Crystal structure determination of [cu_20230512_YS_BJSK_7R_0m]

Crystal Data for C₂₀H₂₅Cl₃N₂O₂ (M =431.77 g/mol): monoclinic, space group C2/c (no. 15), a = 20.2581(7) Å, b = 10.2318(3) Å, c = 20.6978(5) Å, β = 97.037(2)°, V = 4257.9(2) Å³, Z = 8, T = 193.15 K, μ(CuKα) = 4.037 mm^-1, Dcalc = 1.347 g/cm³, 51503 reflections measured (8.608° ≤ 2Θ ≤ 136.648°), 3910 unique (R_int = 0.0553, R_sigma = 0.0235) which were used in all calculations. The final R₁ was 0.0497 (I > 2σ(I)) and wR₂ was 0.1457 (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), C13(H13), C20(H20)
2.b Secondary CH2 refined with riding coordinates:
 C9(H9A,H9B), C10(H10A,H10B), C12(H12A,H12B), C15(H15A,H15B), C18(H18A,H18B),
 C19(H19A,H19B)
2.c Aromatic/amide H refined with riding coordinates:
 N1(H1), C1(H1A), C2(H2A), C3(H3), C4(H4), C16(H16)
2.d Idealised Me refined as rotating group:
 C17(H17A,H17B,H17C)
2.e Idealised tetrahedral OH refined as rotating group:
 O2(H2)

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