cu_20230712_YS_BJSK_287_down

Table 1 Crystal data and structure refinement for cu_20230712_YS_BJSK_287_down_0.
Identification code	cu_20230712_YS_BJSK_287_down_0
Empirical formula	C₁₈H₂₄Cl₂N₂O₂
Formula weight	371.29
Temperature/K	200.00
Crystal system	trigonal
Space group	R-3
a/Å	25.6161(14)
b/Å	25.6161(14)
c/Å	16.3068(13)
α/°	90
β/°	90
γ/°	120
Volume/Å³	9266.7(13)
Z	18
ρ_calcg/cm³	1.198
μ/mm^‑1	2.927
F(000)	3528.0
Crystal size/mm³	0.14 × 0.12 × 0.11
Radiation	CuKα (λ = 1.54178)
2Θ range for data collection/°	11.562 to 136.792
Index ranges	-30 ≤ h ≤ 27, -30 ≤ k ≤ 30, -19 ≤ l ≤ 18
Reflections collected	11974
Independent reflections	3752 [R_int = 0.0841, R_sigma = 0.0645]
Data/restraints/parameters	3752/0/220
Goodness-of-fit on F²	1.034
Final R indexes [I>=2σ (I)]	R₁ = 0.0741, wR₂ = 0.2047
Final R indexes [all data]	R₁ = 0.1152, wR₂ = 0.2383
Largest diff. peak/hole / e Å^-3	1.13/-0.46

Table 2 Fractional Atomic Coordinates (×10⁴) and Equivalent Isotropic Displacement Parameters (Å²×10³) for cu_20230712_YS_BJSK_287_down_0. U_eq is defined as 1/3 of the trace of the orthogonalised U_IJ tensor.
Atom	x	y	z	U(eq)
Cl(1)	6222.3(10)	4710.3(11)	3531.7(12)	129.6(7)
Cl(2)	6978.6(9)	5394.3(11)	4898.2(11)	139.0(9)
C(18)	6534(3)	5373(4)	4086(4)	109(2)
O(1)	6655.4(12)	6690.9(13)	2733.4(17)	60.0(7)
O(2)	5802.5(13)	5885.3(12)	5075.6(18)	65.2(8)
N(1)	6164.4(14)	6578.2(14)	1507(2)	54.1(8)
N(2)	5828.1(13)	6860.9(13)	4079.6(18)	50.0(7)
C(1)	5669.4(16)	6626.3(16)	1230(2)	51.6(8)
C(2)	5421.2(19)	6528.2(17)	452(3)	59.2(10)
C(3)	4926.0(19)	6599.5(18)	344(3)	62.0(10)
C(4)	4685.7(18)	6765.4(17)	987(3)	60.0(10)
C(5)	4946.4(17)	6870.2(16)	1763(2)	53.3(9)
C(6)	5437.9(16)	6800.8(15)	1879(2)	48.4(8)
C(7)	5812.3(15)	6883.5(15)	2628(2)	46.7(8)
C(8)	6264.4(16)	6704.7(16)	2319(2)	51.3(9)
C(9)	6148.1(18)	7541.2(15)	2975(2)	54.1(9)
C(10)	5995(2)	7483.9(17)	3891(3)	61.1(10)
C(11)	5514.3(19)	6653.2(18)	4868(2)	58.9(10)
C(12)	5305.8(18)	5989.8(18)	4992(3)	61.4(10)
C(13)	4937.8(18)	5613.9(19)	4271(2)	59.9(10)
C(14)	5282.7(16)	5849.7(15)	3461(2)	49.8(8)
C(15)	5448.7(15)	6505.9(14)	3389(2)	45.6(8)
C(16)	4918.6(17)	5464.5(16)	2727(2)	54.2(9)
C(17)	4785(2)	4819.3(18)	2772(3)	71.1(12)

Table 2 Fractional Atomic Coordinates (×10⁴) and Equivalent Isotropic Displacement Parameters (Å²×10³) for cu_20230712_YS_BJSK_287_down_0. U_eq is defined as 1/3 of the trace of the orthogonalised U_IJ tensor.

Atom

U(eq)

Cl(1)

6222.3(10)

4710.3(11)

3531.7(12)

129.6(7)

Cl(2)

6978.6(9)

5394.3(11)

4898.2(11)

139.0(9)

C(18)

6534(3)

5373(4)

4086(4)

109(2)

O(1)

6655.4(12)

6690.9(13)

2733.4(17)

60.0(7)

O(2)

5802.5(13)

5885.3(12)

5075.6(18)

65.2(8)

N(1)

6164.4(14)

6578.2(14)

1507(2)

54.1(8)

N(2)

5828.1(13)

6860.9(13)

4079.6(18)

50.0(7)

C(1)

5669.4(16)

6626.3(16)

1230(2)

51.6(8)

C(2)

5421.2(19)

6528.2(17)

452(3)

59.2(10)

C(3)

4926.0(19)

6599.5(18)

344(3)

62.0(10)

C(4)

4685.7(18)

6765.4(17)

987(3)

60.0(10)

C(5)

4946.4(17)

6870.2(16)

1763(2)

53.3(9)

C(6)

5437.9(16)

6800.8(15)

1879(2)

48.4(8)

C(7)

5812.3(15)

6883.5(15)

2628(2)

46.7(8)

C(8)

6264.4(16)

6704.7(16)

2319(2)

51.3(9)

C(9)

6148.1(18)

7541.2(15)

2975(2)

54.1(9)

C(10)

5995(2)

7483.9(17)

3891(3)

61.1(10)

C(11)

5514.3(19)

6653.2(18)

4868(2)

58.9(10)

C(12)

5305.8(18)

5989.8(18)

4992(3)

61.4(10)

C(13)

4937.8(18)

5613.9(19)

4271(2)

59.9(10)

C(14)

5282.7(16)

5849.7(15)

3461(2)

49.8(8)

C(15)

5448.7(15)

6505.9(14)

3389(2)

45.6(8)

C(16)

4918.6(17)

5464.5(16)

2727(2)

54.2(9)

C(17)

4785(2)

4819.3(18)

2772(3)

71.1(12)

Table 3 Anisotropic Displacement Parameters (Å²×10³) for cu_20230712_YS_BJSK_287_down_0. The Anisotropic displacement factor exponent takes the form: -2π²[h²a*²U₁₁+2hka*b*U₁₂+…].
Atom	U₁₁	U₂₂	U₃₃	U₂₃	U₁₃	U₁₂
Cl(1)	130.6(15)	160.3(17)	100.1(12)	-5.4(11)	-15.8(10)	74.3(13)
Cl(2)	127.5(15)	160.1(17)	91.3(11)	28.9(11)	-20.1(9)	43.3(13)
C(18)	116(5)	141(6)	91(4)	10(4)	-3(3)	80(4)
O(1)	50.6(14)	69.7(17)	63.7(16)	1.3(13)	1.6(12)	33.2(13)
O(2)	67.9(17)	52.4(15)	65.4(17)	-0.1(12)	-14.7(13)	22.7(13)
N(1)	55.0(17)	56.5(17)	56.7(19)	4.3(14)	9.1(14)	32.3(15)
N(2)	53.1(16)	42.8(15)	49.9(16)	1.1(12)	5.4(13)	20.8(13)
C(1)	51(2)	48.0(19)	56(2)	3.9(16)	3.7(16)	24.9(16)
C(2)	68(2)	54(2)	58(2)	-4.5(17)	-2.5(18)	32.0(19)
C(3)	67(2)	54(2)	60(2)	-1.9(18)	-5.7(19)	26.4(19)
C(4)	55(2)	52(2)	74(3)	7.5(18)	-1.0(19)	27.8(18)
C(5)	55(2)	49.0(19)	58(2)	4.1(16)	3.2(17)	27.1(17)
C(6)	51.5(19)	40.7(17)	52.3(19)	5.0(14)	5.2(15)	22.5(15)
C(7)	44.5(17)	43.0(17)	52.3(19)	2.8(14)	2.9(15)	21.7(15)
C(8)	46.5(19)	45.2(18)	60(2)	5.9(16)	7.1(16)	21.2(15)
C(9)	58(2)	39.9(17)	63(2)	2.9(16)	2.1(17)	23.8(16)
C(10)	74(3)	48(2)	65(2)	-2.6(17)	0(2)	33.0(19)
C(11)	63(2)	62(2)	52(2)	-0.3(17)	8.0(17)	30.9(19)
C(12)	53(2)	57(2)	59(2)	10.0(18)	4.4(17)	16.8(18)
C(13)	49(2)	58(2)	59(2)	8.3(18)	-2.1(17)	16.3(17)
C(14)	45.2(18)	40.5(18)	57(2)	4.4(15)	-2.8(15)	16.5(15)
C(15)	43.2(17)	41.4(17)	52.6(19)	0.1(14)	1.7(14)	21.4(14)
C(16)	51(2)	43.0(18)	57(2)	4.0(15)	-8.8(16)	15.8(16)
C(17)	77(3)	44(2)	84(3)	-9.4(19)	-26(2)	24.3(19)

Table 3 Anisotropic Displacement Parameters (Å²×10³) for cu_20230712_YS_BJSK_287_down_0. The Anisotropic displacement factor exponent takes the form: -2π²[h²a*²U₁₁+2hka*b*U₁₂+…].

Atom

U₁₁

U₂₂

U₃₃

U₂₃

U₁₃

U₁₂

Cl(1)

130.6(15)

160.3(17)

100.1(12)

-5.4(11)

-15.8(10)

74.3(13)

Cl(2)

127.5(15)

160.1(17)

91.3(11)

28.9(11)

-20.1(9)

43.3(13)

C(18)

116(5)

141(6)

91(4)

10(4)

-3(3)

80(4)

O(1)

50.6(14)

69.7(17)

63.7(16)

1.3(13)

1.6(12)

33.2(13)

O(2)

67.9(17)

52.4(15)

65.4(17)

-0.1(12)

-14.7(13)

22.7(13)

N(1)

55.0(17)

56.5(17)

56.7(19)

4.3(14)

9.1(14)

32.3(15)

N(2)

53.1(16)

42.8(15)

49.9(16)

1.1(12)

5.4(13)

20.8(13)

C(1)

51(2)

48.0(19)

56(2)

3.9(16)

3.7(16)

24.9(16)

C(2)

68(2)

54(2)

58(2)

-4.5(17)

-2.5(18)

32.0(19)

C(3)

67(2)

54(2)

60(2)

-1.9(18)

-5.7(19)

26.4(19)

C(4)

55(2)

52(2)

74(3)

7.5(18)

-1.0(19)

27.8(18)

C(5)

55(2)

49.0(19)

58(2)

4.1(16)

3.2(17)

27.1(17)

C(6)

51.5(19)

40.7(17)

52.3(19)

5.0(14)

5.2(15)

22.5(15)

C(7)

44.5(17)

43.0(17)

52.3(19)

2.8(14)

2.9(15)

21.7(15)

C(8)

46.5(19)

45.2(18)

60(2)

5.9(16)

7.1(16)

21.2(15)

C(9)

58(2)

39.9(17)

63(2)

2.9(16)

2.1(17)

23.8(16)

C(10)

74(3)

48(2)

65(2)

-2.6(17)

0(2)

33.0(19)

C(11)

63(2)

62(2)

52(2)

-0.3(17)

8.0(17)

30.9(19)

C(12)

53(2)

57(2)

59(2)

10.0(18)

4.4(17)

16.8(18)

C(13)

49(2)

58(2)

59(2)

8.3(18)

-2.1(17)

16.3(17)

C(14)

45.2(18)

40.5(18)

57(2)

4.4(15)

-2.8(15)

16.5(15)

C(15)

43.2(17)

41.4(17)

52.6(19)

0.1(14)

1.7(14)

21.4(14)

C(16)

51(2)

43.0(18)

57(2)

4.0(15)

-8.8(16)

15.8(16)

C(17)

77(3)

44(2)

84(3)

-9.4(19)

-26(2)

24.3(19)

Table 4 Bond Lengths for cu_20230712_YS_BJSK_287_down_0.
Atom	Atom	Length/Å	Atom	Atom	Length/Å
Cl(1)	C(18)	1.727(8)	C(4)	C(5)	1.393(6)
Cl(2)	C(18)	1.730(7)	C(5)	C(6)	1.370(5)
O(1)	C(8)	1.223(5)	C(6)	C(7)	1.501(5)
O(2)	C(12)	1.432(5)	C(7)	C(8)	1.528(5)
N(1)	C(1)	1.409(5)	C(7)	C(9)	1.565(5)
N(1)	C(8)	1.357(5)	C(7)	C(15)	1.562(5)
N(2)	C(10)	1.463(5)	C(9)	C(10)	1.532(6)
N(2)	C(11)	1.468(5)	C(11)	C(12)	1.519(6)
N(2)	C(15)	1.468(5)	C(12)	C(13)	1.514(6)
C(1)	C(2)	1.383(6)	C(13)	C(14)	1.535(6)
C(1)	C(6)	1.392(5)	C(14)	C(15)	1.518(5)
C(2)	C(3)	1.381(6)	C(14)	C(16)	1.534(5)
C(3)	C(4)	1.386(6)	C(16)	C(17)	1.513(5)

Table 4 Bond Lengths for cu_20230712_YS_BJSK_287_down_0.

Atom

Length/Å

Atom

Length/Å

Cl(1)

C(18)

1.727(8)

C(4)

C(5)

1.393(6)

Cl(2)

C(18)

1.730(7)

C(5)

C(6)

1.370(5)

O(1)

C(8)

1.223(5)

C(6)

C(7)

1.501(5)

O(2)

C(12)

1.432(5)

C(7)

C(8)

1.528(5)

N(1)

C(1)

1.409(5)

C(7)

C(9)

1.565(5)

N(1)

C(8)

1.357(5)

C(7)

C(15)

1.562(5)

N(2)

C(10)

1.463(5)

C(9)

C(10)

1.532(6)

N(2)

C(11)

1.468(5)

C(11)

C(12)

1.519(6)

N(2)

C(15)

1.468(5)

C(12)

C(13)

1.514(6)

C(1)

C(2)

1.383(6)

C(13)

C(14)

1.535(6)

C(1)

C(6)

1.392(5)

C(14)

C(15)

1.518(5)

C(2)

C(3)

1.381(6)

C(14)

C(16)

1.534(5)

C(3)

C(4)

1.386(6)

C(16)

C(17)

1.513(5)

Table 5 Bond Angles for cu_20230712_YS_BJSK_287_down_0.
Atom	Atom	Atom	Angle/˚	Atom	Atom	Atom	Angle/˚
Cl(1)	C(18)	Cl(2)	113.9(4)	C(8)	C(7)	C(15)	112.5(3)
C(8)	N(1)	C(1)	111.3(3)	C(15)	C(7)	C(9)	102.5(3)
C(10)	N(2)	C(11)	112.9(3)	O(1)	C(8)	N(1)	126.3(3)
C(10)	N(2)	C(15)	104.8(3)	O(1)	C(8)	C(7)	125.5(3)
C(11)	N(2)	C(15)	112.0(3)	N(1)	C(8)	C(7)	108.2(3)
C(2)	C(1)	N(1)	129.1(3)	C(10)	C(9)	C(7)	105.8(3)
C(2)	C(1)	C(6)	121.6(3)	N(2)	C(10)	C(9)	103.4(3)
C(6)	C(1)	N(1)	109.3(3)	N(2)	C(11)	C(12)	110.2(3)
C(3)	C(2)	C(1)	117.6(4)	O(2)	C(12)	C(11)	112.0(3)
C(2)	C(3)	C(4)	121.5(4)	O(2)	C(12)	C(13)	106.5(4)
C(3)	C(4)	C(5)	120.2(4)	C(13)	C(12)	C(11)	111.6(3)
C(6)	C(5)	C(4)	118.9(4)	C(12)	C(13)	C(14)	111.4(3)
C(1)	C(6)	C(7)	108.6(3)	C(15)	C(14)	C(13)	106.8(3)
C(5)	C(6)	C(1)	120.2(3)	C(15)	C(14)	C(16)	113.3(3)
C(5)	C(6)	C(7)	131.1(3)	C(16)	C(14)	C(13)	111.9(3)
C(6)	C(7)	C(8)	102.5(3)	N(2)	C(15)	C(7)	102.7(3)
C(6)	C(7)	C(9)	114.5(3)	N(2)	C(15)	C(14)	111.0(3)
C(6)	C(7)	C(15)	114.7(3)	C(14)	C(15)	C(7)	119.8(3)
C(8)	C(7)	C(9)	110.5(3)	C(17)	C(16)	C(14)	113.4(3)

Table 5 Bond Angles for cu_20230712_YS_BJSK_287_down_0.

Atom

Angle/˚

Atom

Angle/˚

Cl(1)

C(18)

Cl(2)

113.9(4)

C(8)

C(7)

C(15)

112.5(3)

C(8)

N(1)

C(1)

111.3(3)

C(15)

C(7)

C(9)

102.5(3)

C(10)

N(2)

C(11)

112.9(3)

O(1)

C(8)

N(1)

126.3(3)

C(10)

N(2)

C(15)

104.8(3)

O(1)

C(8)

C(7)

125.5(3)

C(11)

N(2)

C(15)

112.0(3)

N(1)

C(8)

C(7)

108.2(3)

C(2)

C(1)

N(1)

129.1(3)

C(10)

C(9)

C(7)

105.8(3)

C(2)

C(1)

C(6)

121.6(3)

N(2)

C(10)

C(9)

103.4(3)

C(6)

C(1)

N(1)

109.3(3)

N(2)

C(11)

C(12)

110.2(3)

C(3)

C(2)

C(1)

117.6(4)

O(2)

C(12)

C(11)

112.0(3)

C(2)

C(3)

C(4)

121.5(4)

O(2)

C(12)

C(13)

106.5(4)

C(3)

C(4)

C(5)

120.2(4)

C(13)

C(12)

C(11)

111.6(3)

C(6)

C(5)

C(4)

118.9(4)

C(12)

C(13)

C(14)

111.4(3)

C(1)

C(6)

C(7)

108.6(3)

C(15)

C(14)

C(13)

106.8(3)

C(5)

C(6)

C(1)

120.2(3)

C(15)

C(14)

C(16)

113.3(3)

C(5)

C(6)

C(7)

131.1(3)

C(16)

C(14)

C(13)

111.9(3)

C(6)

C(7)

C(8)

102.5(3)

N(2)

C(15)

C(7)

102.7(3)

C(6)

C(7)

C(9)

114.5(3)

N(2)

C(15)

C(14)

111.0(3)

C(6)

C(7)

C(15)

114.7(3)

C(14)

C(15)

C(7)

119.8(3)

C(8)

C(7)

C(9)

110.5(3)

C(17)

C(16)

C(14)

113.4(3)

Table 6 Torsion Angles for cu_20230712_YS_BJSK_287_down_0.
A	B	C	D	Angle/˚	A	B	C	D	Angle/˚
O(2)	C(12)	C(13)	C(14)	-67.7(4)	C(8)	N(1)	C(1)	C(6)	1.0(4)
N(1)	C(1)	C(2)	C(3)	179.2(4)	C(8)	C(7)	C(9)	C(10)	-115.8(3)
N(1)	C(1)	C(6)	C(5)	-179.1(3)	C(8)	C(7)	C(15)	N(2)	89.2(3)
N(1)	C(1)	C(6)	C(7)	1.1(4)	C(8)	C(7)	C(15)	C(14)	-34.4(4)
N(2)	C(11)	C(12)	O(2)	66.0(4)	C(9)	C(7)	C(8)	O(1)	59.3(4)
N(2)	C(11)	C(12)	C(13)	-53.3(5)	C(9)	C(7)	C(8)	N(1)	-119.4(3)
C(1)	N(1)	C(8)	O(1)	178.8(3)	C(9)	C(7)	C(15)	N(2)	-29.5(3)
C(1)	N(1)	C(8)	C(7)	-2.6(4)	C(9)	C(7)	C(15)	C(14)	-153.1(3)
C(1)	C(2)	C(3)	C(4)	0.2(6)	C(10)	N(2)	C(11)	C(12)	175.1(3)
C(1)	C(6)	C(7)	C(8)	-2.4(4)	C(10)	N(2)	C(15)	C(7)	45.8(3)
C(1)	C(6)	C(7)	C(9)	117.3(3)	C(10)	N(2)	C(15)	C(14)	175.0(3)
C(1)	C(6)	C(7)	C(15)	-124.6(3)	C(11)	N(2)	C(10)	C(9)	-165.0(3)
C(2)	C(1)	C(6)	C(5)	1.1(5)	C(11)	N(2)	C(15)	C(7)	168.5(3)
C(2)	C(1)	C(6)	C(7)	-178.7(3)	C(11)	N(2)	C(15)	C(14)	-62.3(4)
C(2)	C(3)	C(4)	C(5)	0.6(6)	C(11)	C(12)	C(13)	C(14)	54.7(5)
C(3)	C(4)	C(5)	C(6)	-0.6(6)	C(12)	C(13)	C(14)	C(15)	-56.6(4)
C(4)	C(5)	C(6)	C(1)	-0.2(5)	C(12)	C(13)	C(14)	C(16)	178.9(3)
C(4)	C(5)	C(6)	C(7)	179.5(4)	C(13)	C(14)	C(15)	N(2)	59.9(4)
C(5)	C(6)	C(7)	C(8)	177.8(4)	C(13)	C(14)	C(15)	C(7)	179.4(3)
C(5)	C(6)	C(7)	C(9)	-62.5(5)	C(13)	C(14)	C(16)	C(17)	-62.7(5)
C(5)	C(6)	C(7)	C(15)	55.6(5)	C(15)	N(2)	C(10)	C(9)	-42.9(4)
C(6)	C(1)	C(2)	C(3)	-1.1(6)	C(15)	N(2)	C(11)	C(12)	57.0(4)
C(6)	C(7)	C(8)	O(1)	-178.3(3)	C(15)	C(7)	C(8)	O(1)	-54.6(5)
C(6)	C(7)	C(8)	N(1)	3.0(3)	C(15)	C(7)	C(8)	N(1)	126.7(3)
C(6)	C(7)	C(9)	C(10)	129.1(3)	C(15)	C(7)	C(9)	C(10)	4.3(4)
C(6)	C(7)	C(15)	N(2)	-154.2(3)	C(15)	C(14)	C(16)	C(17)	176.5(4)
C(6)	C(7)	C(15)	C(14)	82.2(4)	C(16)	C(14)	C(15)	N(2)	-176.4(3)
C(7)	C(9)	C(10)	N(2)	22.5(4)	C(16)	C(14)	C(15)	C(7)	-56.9(4)
C(8)	N(1)	C(1)	C(2)	-179.3(4)

Table 6 Torsion Angles for cu_20230712_YS_BJSK_287_down_0.

Angle/˚

O(2)

C(12)

C(13)

C(14)

-67.7(4)

C(8)

N(1)

C(1)

C(6)

1.0(4)

N(1)

C(1)

C(2)

C(3)

179.2(4)

C(8)

C(7)

C(9)

C(10)

-115.8(3)

N(1)

C(1)

C(6)

C(5)

-179.1(3)

C(8)

C(7)

C(15)

N(2)

89.2(3)

N(1)

C(1)

C(6)

C(7)

1.1(4)

C(8)

C(7)

C(15)

C(14)

-34.4(4)

N(2)

C(11)

C(12)

O(2)

66.0(4)

C(9)

C(7)

C(8)

O(1)

59.3(4)

N(2)

C(11)

C(12)

C(13)

-53.3(5)

C(9)

C(7)

C(8)

N(1)

-119.4(3)

C(1)

N(1)

C(8)

O(1)

178.8(3)

C(9)

C(7)

C(15)

N(2)

-29.5(3)

C(1)

N(1)

C(8)

C(7)

-2.6(4)

C(9)

C(7)

C(15)

C(14)

-153.1(3)

C(1)

C(2)

C(3)

C(4)

0.2(6)

C(10)

N(2)

C(11)

C(12)

175.1(3)

C(1)

C(6)

C(7)

C(8)

-2.4(4)

C(10)

N(2)

C(15)

C(7)

45.8(3)

C(1)

C(6)

C(7)

C(9)

117.3(3)

C(10)

N(2)

C(15)

C(14)

175.0(3)

C(1)

C(6)

C(7)

C(15)

-124.6(3)

C(11)

N(2)

C(10)

C(9)

-165.0(3)

C(2)

C(1)

C(6)

C(5)

1.1(5)

C(11)

N(2)

C(15)

C(7)

168.5(3)

C(2)

C(1)

C(6)

C(7)

-178.7(3)

C(11)

N(2)

C(15)

C(14)

-62.3(4)

C(2)

C(3)

C(4)

C(5)

0.6(6)

C(11)

C(12)

C(13)

C(14)

54.7(5)

C(3)

C(4)

C(5)

C(6)

-0.6(6)

C(12)

C(13)

C(14)

C(15)

-56.6(4)

C(4)

C(5)

C(6)

C(1)

-0.2(5)

C(12)

C(13)

C(14)

C(16)

178.9(3)

C(4)

C(5)

C(6)

C(7)

179.5(4)

C(13)

C(14)

C(15)

N(2)

59.9(4)

C(5)

C(6)

C(7)

C(8)

177.8(4)

C(13)

C(14)

C(15)

C(7)

179.4(3)

C(5)

C(6)

C(7)

C(9)

-62.5(5)

C(13)

C(14)

C(16)

C(17)

-62.7(5)

C(5)

C(6)

C(7)

C(15)

55.6(5)

C(15)

N(2)

C(10)

C(9)

-42.9(4)

C(6)

C(1)

C(2)

C(3)

-1.1(6)

C(15)

N(2)

C(11)

C(12)

57.0(4)

C(6)

C(7)

C(8)

O(1)

-178.3(3)

C(15)

C(7)

C(8)

O(1)

-54.6(5)

C(6)

C(7)

C(8)

N(1)

3.0(3)

C(15)

C(7)

C(8)

N(1)

126.7(3)

C(6)

C(7)

C(9)

C(10)

129.1(3)

C(15)

C(7)

C(9)

C(10)

4.3(4)

C(6)

C(7)

C(15)

N(2)

-154.2(3)

C(15)

C(14)

C(16)

C(17)

176.5(4)

C(6)

C(7)

C(15)

C(14)

82.2(4)

C(16)

C(14)

C(15)

N(2)

-176.4(3)

C(7)

C(9)

C(10)

N(2)

22.5(4)

C(16)

C(14)

C(15)

C(7)

-56.9(4)

C(8)

N(1)

C(1)

C(2)

-179.3(4)

Table 7 Hydrogen Atom Coordinates (Å×10⁴) and Isotropic Displacement Parameters (Å²×10³) for cu_20230712_YS_BJSK_287_down_0.
Atom	x	y	z	U(eq)
H(18A)	6204.43	5430.64	4300.31	131
H(18B)	6781.06	5713.58	3712.61	131
H(2)	6050.78	6131.06	5414.47	98
H(1)	6380.96	6478.8	1194.27	65
H(2A)	5585.6	6415.84	9.64	71
H(3)	4745.85	6533.33	-183.34	74
H(4)	4342.27	6807.81	897.97	72
H(5)	4785.84	6987.82	2204.72	64
H(9A)	6588.58	7727.67	2893.43	65
H(9B)	6008.01	7792.43	2696.11	65
H(10A)	6348.48	7772.07	4217.93	73
H(10B)	5655.93	7555.66	3997.63	73
H(11A)	5161.99	6714.18	4878.87	71
H(11B)	5788.92	6891.86	5319.14	71
H(12)	5052.74	5845.37	5498.32	74
H(13A)	4555.92	5622.01	4241.71	72
H(13B)	4836.42	5190.45	4352.37	72
H(14)	5663.83	5833.14	3498.15	60
H(15)	5066.4	6520.85	3414.6	55
H(16A)	4532.92	5465.12	2697.26	65
H(16B)	5145.65	5650.52	2217.03	65
H(17A)	4604.94	4613.84	2254.05	107
H(17B)	4503.82	4611.12	3222.84	107
H(17C)	5160.77	4814.92	2867.86	107

Table 7 Hydrogen Atom Coordinates (Å×10⁴) and Isotropic Displacement Parameters (Å²×10³) for cu_20230712_YS_BJSK_287_down_0.

Atom

U(eq)

H(18A)

6204.43

5430.64

4300.31

131

H(18B)

6781.06

5713.58

3712.61

131

H(2)

6050.78

6131.06

5414.47

H(1)

6380.96

6478.8

1194.27

H(2A)

5585.6

6415.84

9.64

H(3)

4745.85

6533.33

-183.34

H(4)

4342.27

6807.81

897.97

H(5)

4785.84

6987.82

2204.72

H(9A)

6588.58

7727.67

2893.43

H(9B)

6008.01

7792.43

2696.11

H(10A)

6348.48

7772.07

4217.93

H(10B)

5655.93

7555.66

3997.63

H(11A)

5161.99

6714.18

4878.87

H(11B)

5788.92

6891.86

5319.14

H(12)

5052.74

5845.37

5498.32

H(13A)

4555.92

5622.01

4241.71

H(13B)

4836.42

5190.45

4352.37

H(14)

5663.83

5833.14

3498.15

H(15)

5066.4

6520.85

3414.6

H(16A)

4532.92

5465.12

2697.26

H(16B)

5145.65

5650.52

2217.03

H(17A)

4604.94

4613.84

2254.05

107

H(17B)

4503.82

4611.12

3222.84

107

H(17C)

5160.77

4814.92

2867.86

107

Table 8 Solvent masks information for cu_20230712_YS_BJSK_287_down_0.
Number	X	Y	Z	Volume	Electron count	Content
1	0.000	0.000	-0.213	494.8	37.6	?
2	0.333	0.667	0.972	494.8	37.6	?
3	0.667	0.333	0.638	494.8	37.6	?

Table 8 Solvent masks information for cu_20230712_YS_BJSK_287_down_0.

Number

Volume

Electron count

Content

0.000

-0.213

494.8

37.6

0.333

0.667

0.972

494.8

37.6

0.667

0.333

0.638

494.8

37.6

Experimental

Single crystals of C₁₈H₂₄Cl₂N₂O₂ [cu_20230712_YS_BJSK_287_down_0] were []. A suitable crystal was selected and [] on a Bruker D8 VENTURE diffractometer. The crystal was kept at 200.00 K during data collection. Using Olex2 [1], the structure was solved with the SHELXT [2] structure solution program using Intrinsic Phasing 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.
Sheldrick, G.M. (2015). Acta Cryst. A71, 3-8.
Sheldrick, G.M. (2015). Acta Cryst. C71, 3-8.

Crystal structure determination of [cu_20230712_YS_BJSK_287_down_0]

Crystal Data for C₁₈H₂₄Cl₂N₂O₂ (M =371.29 g/mol): trigonal, space group R-3 (no. 148), a = 25.6161(14) Å, c = 16.3068(13) Å, V = 9266.7(13) Å³, Z = 18, T = 200.00 K, μ(CuKα) = 2.927 mm^-1, Dcalc = 1.198 g/cm³, 11974 reflections measured (11.562° ≤ 2Θ ≤ 136.792°), 3752 unique (R_int = 0.0841, R_sigma = 0.0645) which were used in all calculations. The final R₁ was 0.0741 (I > 2σ(I)) and wR₂ was 0.2383 (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:
 C12(H12), C14(H14), C15(H15)
2.b Secondary CH2 refined with riding coordinates:
 C18(H18A,H18B), C9(H9A,H9B), C10(H10A,H10B), C11(H11A,H11B), C13(H13A,H13B),
 C16(H16A,H16B)
2.c Aromatic/amide H refined with riding coordinates:
 N1(H1), C2(H2A), C3(H3), C4(H4), C5(H5)
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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