exp_320

Table 1 Crystal data and structure refinement for exp_320.
Identification code	exp_320
Empirical formula	C₁₅H₂₁CrO₆
Formula weight	349.32
Temperature/K	293(2)
Crystal system	monoclinic
Space group	P2₁/c
a/Å	14.0157(12)
b/Å	7.5461(7)
c/Å	16.3901(12)
α/°	90
β/°	98.882(8)
γ/°	90
Volume/Å³	1712.7(3)
Z	4
ρ_calcg/cm³	1.355
μ/mm^‑1	0.691
F(000)	732.0
Crystal size/mm³	0.506 × 0.108 × 0.058
Radiation	Mo Kα (λ = 0.71073)
2Θ range for data collection/°	5.032 to 54.202
Index ranges	-17 ≤ h ≤ 17, -9 ≤ k ≤ 9, -21 ≤ l ≤ 21
Reflections collected	48212
Independent reflections	3781 [R_int = 0.0791, R_sigma = 0.0380]
Data/restraints/parameters	3781/13/253
Goodness-of-fit on F²	1.015
Final R indexes [I>=2σ (I)]	R₁ = 0.0481, wR₂ = 0.1151
Final R indexes [all data]	R₁ = 0.0875, wR₂ = 0.1320
Largest diff. peak/hole / e Å^-3	0.25/-0.23

Table 2 Fractional Atomic Coordinates (×10⁴) and Equivalent Isotropic Displacement Parameters (Å²×10³) for exp_320. U_eq is defined as 1/3 of of the trace of the orthogonalised U_IJ tensor.
Atom	x	y	z	U(eq)
Cr1	2618.3(3)	2658.4(5)	5295.4(2)	53.04(18)
O1	2427.7(15)	5027(3)	4804.4(11)	63.9(5)
O2	1338.1(14)	1938(3)	4746.3(12)	59.6(5)
O3	2031.6(15)	3443(2)	6242.4(11)	64.7(5)
O4	2830.5(14)	284(2)	5765.7(11)	62.9(5)
O5	3864.3(18)	3373(3)	5885.6(12)	77.5(6)
O6	3199.1(15)	1892(3)	4344.8(11)	66.9(5)
C1	1734(3)	7528(4)	4098(2)	92.6(12)
C2	1667(3)	5636(4)	4394.6(17)	62.8(8)
C3	807(2)	4700(4)	4201(2)	72.3(8)
C4	689(2)	2921(4)	4372.1(18)	60.8(7)
C5	-275(2)	2044(5)	4083(2)	93.0(12)
C6	1511(3)	3507(5)	7530.7(18)	86.1(10)
C7	1968(2)	2548(4)	6885.2(16)	58.3(7)
C8	2264(2)	809(4)	7017.0(17)	66.1(8)
C9	2656.6(19)	-250(4)	6459.8(16)	56.3(7)
C10	2907(2)	-2149(4)	6659(2)	74.8(9)
C11	5614(9)	3260(30)	6237(8)	120(5)
C11A	5462(9)	4280(20)	6323(8)	89(4)
C12	4662(6)	2790(20)	5654(5)	84(4)
C12A	4680(7)	3545(18)	5662(7)	65(3)
C13	4818(7)	1950(20)	4929(6)	91(3)
C13A	4824(7)	2960(30)	4907(6)	76(4)
C14	4087(6)	1540(18)	4300(5)	64(3)
C14A	4106(8)	2310(20)	4303(7)	73(4)
C15	4244(9)	720(20)	3490(6)	96(3)
C15A	4409(11)	1750(30)	3481(7)	99(5)

Table 2 Fractional Atomic Coordinates (×10⁴) and Equivalent Isotropic Displacement Parameters (Å²×10³) for exp_320. U_eq is defined as 1/3 of of the trace of the orthogonalised U_IJ tensor.

Atom

U(eq)

Cr1

2618.3(3)

2658.4(5)

5295.4(2)

53.04(18)

2427.7(15)

5027(3)

4804.4(11)

63.9(5)

1338.1(14)

1938(3)

4746.3(12)

59.6(5)

2031.6(15)

3443(2)

6242.4(11)

64.7(5)

2830.5(14)

284(2)

5765.7(11)

62.9(5)

3864.3(18)

3373(3)

5885.6(12)

77.5(6)

3199.1(15)

1892(3)

4344.8(11)

66.9(5)

1734(3)

7528(4)

4098(2)

92.6(12)

1667(3)

5636(4)

4394.6(17)

62.8(8)

807(2)

4700(4)

4201(2)

72.3(8)

689(2)

2921(4)

4372.1(18)

60.8(7)

-275(2)

2044(5)

4083(2)

93.0(12)

1511(3)

3507(5)

7530.7(18)

86.1(10)

1968(2)

2548(4)

6885.2(16)

58.3(7)

2264(2)

809(4)

7017.0(17)

66.1(8)

2656.6(19)

-250(4)

6459.8(16)

56.3(7)

C10

2907(2)

-2149(4)

6659(2)

74.8(9)

C11

5614(9)

3260(30)

6237(8)

120(5)

C11A

5462(9)

4280(20)

6323(8)

89(4)

C12

4662(6)

2790(20)

5654(5)

84(4)

C12A

4680(7)

3545(18)

5662(7)

65(3)

C13

4818(7)

1950(20)

4929(6)

91(3)

C13A

4824(7)

2960(30)

4907(6)

76(4)

C14

4087(6)

1540(18)

4300(5)

64(3)

C14A

4106(8)

2310(20)

4303(7)

73(4)

C15

4244(9)

720(20)

3490(6)

96(3)

C15A

4409(11)

1750(30)

3481(7)

99(5)

Table 3 Anisotropic Displacement Parameters (Å²×10³) for exp_320. The Anisotropic displacement factor exponent takes the form: -2π²[h²a*²U₁₁+2hka*b*U₁₂+…].
Atom	U₁₁	U₂₂	U₃₃	U₂₃	U₁₃	U₁₂
Cr1	59.3(3)	57.4(3)	42.9(2)	2.03(19)	9.31(19)	-8.7(2)
O1	79.8(15)	56.6(11)	54.9(12)	7.9(9)	9.5(10)	-14.3(10)
O2	56.8(12)	60.8(12)	61.4(12)	2.3(9)	9.7(10)	-10.1(9)
O3	90.5(15)	58.1(12)	47.9(11)	2.8(9)	18.2(10)	1.7(10)
O4	75.0(14)	59.2(11)	53.9(11)	3.6(9)	8.3(10)	0.4(10)
O5	71.7(15)	98.1(17)	57.6(13)	8.0(12)	-6.3(11)	-26.0(14)
O6	64.5(14)	87.9(14)	49.5(11)	0.8(10)	12.6(10)	-2.3(12)
C1	145(4)	60(2)	74(2)	11.0(16)	19(2)	7(2)
C2	92(2)	54.9(17)	43.8(15)	-1.3(13)	17.8(15)	5.4(16)
C3	69(2)	71(2)	75(2)	2.4(16)	6.6(16)	18.1(17)
C4	53.0(18)	79(2)	53.7(17)	-8.2(15)	17.4(14)	-1.8(15)
C5	58(2)	125(3)	95(3)	-6(2)	8.3(19)	-15(2)
C6	106(3)	100(3)	55.2(19)	-1.4(18)	22.9(19)	14(2)
C7	54.6(17)	75(2)	44.0(14)	0.4(14)	3.4(12)	-8.0(14)
C8	82(2)	67(2)	48.9(16)	12.3(14)	10.2(15)	-5.6(16)
C9	50.1(16)	62.0(17)	51.0(16)	7.8(13)	-10.2(13)	-9.8(13)
C10	79(2)	63.8(19)	75(2)	15.0(15)	-8.7(17)	-3.1(16)
C11	93(7)	137(11)	111(7)	16(8)	-42(6)	-53(8)
C11A	83(7)	92(8)	83(6)	12(6)	-16(5)	-30(6)
C12	86(6)	83(7)	68(5)	40(5)	-33(4)	-47(5)
C12A	62(6)	51(6)	80(6)	36(5)	-1(4)	-24(4)
C13	61(5)	120(10)	89(7)	24(6)	0(4)	-14(6)
C13A	42(5)	106(10)	83(8)	31(6)	15(4)	-1(5)
C14	58(5)	70(6)	68(4)	17(4)	22(3)	16(4)
C14A	84(8)	64(8)	75(6)	22(5)	26(5)	28(6)
C15	97(7)	109(8)	87(5)	-12(6)	32(5)	7(6)
C15A	86(9)	129(12)	90(7)	2(8)	42(6)	28(9)

Table 3 Anisotropic Displacement Parameters (Å²×10³) for exp_320. The Anisotropic displacement factor exponent takes the form: -2π²[h²a*²U₁₁+2hka*b*U₁₂+…].

Atom

U₁₁

U₂₂

U₃₃

U₂₃

U₁₃

U₁₂

Cr1

59.3(3)

57.4(3)

42.9(2)

2.03(19)

9.31(19)

-8.7(2)

79.8(15)

56.6(11)

54.9(12)

7.9(9)

9.5(10)

-14.3(10)

56.8(12)

60.8(12)

61.4(12)

2.3(9)

9.7(10)

-10.1(9)

90.5(15)

58.1(12)

47.9(11)

2.8(9)

18.2(10)

1.7(10)

75.0(14)

59.2(11)

53.9(11)

3.6(9)

8.3(10)

0.4(10)

71.7(15)

98.1(17)

57.6(13)

8.0(12)

-6.3(11)

-26.0(14)

64.5(14)

87.9(14)

49.5(11)

0.8(10)

12.6(10)

-2.3(12)

145(4)

60(2)

74(2)

11.0(16)

19(2)

7(2)

92(2)

54.9(17)

43.8(15)

-1.3(13)

17.8(15)

5.4(16)

69(2)

71(2)

75(2)

2.4(16)

6.6(16)

18.1(17)

53.0(18)

79(2)

53.7(17)

-8.2(15)

17.4(14)

-1.8(15)

58(2)

125(3)

95(3)

-6(2)

8.3(19)

-15(2)

106(3)

100(3)

55.2(19)

-1.4(18)

22.9(19)

14(2)

54.6(17)

75(2)

44.0(14)

0.4(14)

3.4(12)

-8.0(14)

82(2)

67(2)

48.9(16)

12.3(14)

10.2(15)

-5.6(16)

50.1(16)

62.0(17)

51.0(16)

7.8(13)

-10.2(13)

-9.8(13)

C10

79(2)

63.8(19)

75(2)

15.0(15)

-8.7(17)

-3.1(16)

C11

93(7)

137(11)

111(7)

16(8)

-42(6)

-53(8)

C11A

83(7)

92(8)

83(6)

12(6)

-16(5)

-30(6)

C12

86(6)

83(7)

68(5)

40(5)

-33(4)

-47(5)

C12A

62(6)

51(6)

80(6)

36(5)

-1(4)

-24(4)

C13

61(5)

120(10)

89(7)

24(6)

0(4)

-14(6)

C13A

42(5)

106(10)

83(8)

31(6)

15(4)

-1(5)

C14

58(5)

70(6)

68(4)

17(4)

22(3)

16(4)

C14A

84(8)

64(8)

75(6)

22(5)

26(5)

28(6)

C15

97(7)

109(8)

87(5)

-12(6)

32(5)

7(6)

C15A

86(9)

129(12)

90(7)

2(8)

42(6)

28(9)

Table 4 Bond Lengths for exp_320.
Atom	Atom	Length/Å	Atom	Atom	Length/Å
Cr1	O1	1.962(2)	C2	C3	1.391(4)
Cr1	O2	1.9561(19)	C3	C4	1.387(4)
Cr1	O3	1.9571(18)	C4	C5	1.513(4)
Cr1	O4	1.9553(18)	C6	C7	1.504(4)
Cr1	O5	1.938(2)	C7	C8	1.384(4)
Cr1	O6	1.954(2)	C8	C9	1.390(4)
O1	C2	1.256(3)	C9	C10	1.499(4)
O2	C4	1.257(4)	C11	C12	1.557(9)
O3	C7	1.266(3)	C11A	C12A	1.522(11)
O4	C9	1.266(3)	C12	C13	1.396(11)
O5	C12	1.311(10)	C12A	C13A	1.357(11)
O5	C12A	1.260(9)	C13	C14	1.372(10)
O6	C14	1.285(8)	C13A	C14A	1.389(11)
O6	C14A	1.321(11)	C14	C15	1.510(9)
C1	C2	1.516(4)	C14A	C15A	1.533(11)

Table 4 Bond Lengths for exp_320.

Atom

Length/Å

Atom

Length/Å

Cr1

1.962(2)

1.391(4)

Cr1

1.9561(19)

1.387(4)

Cr1

1.9571(18)

1.513(4)

Cr1

1.9553(18)

1.504(4)

Cr1

1.938(2)

1.384(4)

Cr1

1.954(2)

1.390(4)

1.256(3)

C10

1.499(4)

1.257(4)

C11

C12

1.557(9)

1.266(3)

C11A

C12A

1.522(11)

1.266(3)

C12

C13

1.396(11)

C12

1.311(10)

C12A

C13A

1.357(11)

C12A

1.260(9)

C13

C14

1.372(10)

C14

1.285(8)

C13A

C14A

1.389(11)

C14A

1.321(11)

C14

C15

1.510(9)

1.516(4)

C14A

C15A

1.533(11)

Table 5 Bond Angles for exp_320.
Atom	Atom	Atom	Angle/˚	Atom	Atom	Atom	Angle/˚
O2	Cr1	O1	90.43(8)	C4	C3	C2	124.9(3)
O2	Cr1	O3	88.92(8)	O2	C4	C3	124.7(3)
O3	Cr1	O1	90.13(8)	O2	C4	C5	116.0(3)
O4	Cr1	O1	178.58(8)	C3	C4	C5	119.2(3)
O4	Cr1	O2	89.97(8)	O3	C7	C6	114.9(3)
O4	Cr1	O3	91.24(8)	O3	C7	C8	125.3(3)
O5	Cr1	O1	90.36(9)	C8	C7	C6	119.8(3)
O5	Cr1	O2	177.45(9)	C7	C8	C9	125.6(3)
O5	Cr1	O3	88.65(10)	O4	C9	C8	124.0(3)
O5	Cr1	O4	89.30(9)	O4	C9	C10	115.4(3)
O5	Cr1	O6	91.50(10)	C8	C9	C10	120.7(3)
O6	Cr1	O1	89.42(8)	O5	C12	C11	115.8(9)
O6	Cr1	O2	90.94(9)	O5	C12	C13	130.7(8)
O6	Cr1	O3	179.53(8)	C13	C12	C11	113.3(10)
O6	Cr1	O4	89.21(8)	O5	C12A	C11A	114.6(10)
C2	O1	Cr1	127.09(19)	O5	C12A	C13A	120.1(9)
C4	O2	Cr1	127.1(2)	C13A	C12A	C11A	125.2(9)
C7	O3	Cr1	126.20(19)	C14	C13	C12	123.0(9)
C9	O4	Cr1	127.41(19)	C12A	C13A	C14A	124.9(9)
C12	O5	Cr1	120.4(5)	O6	C14	C13	121.9(8)
C12A	O5	Cr1	132.2(6)	O6	C14	C15	114.1(8)
C14	O6	Cr1	129.3(4)	C13	C14	C15	124.0(8)
C14A	O6	Cr1	119.6(6)	O6	C14A	C13A	130.1(10)
O1	C2	C1	115.2(3)	O6	C14A	C15A	112.3(9)
O1	C2	C3	124.8(3)	C13A	C14A	C15A	117.1(10)
C3	C2	C1	120.0(3)

Table 5 Bond Angles for exp_320.

Atom

Angle/˚

Atom

Angle/˚

Cr1

90.43(8)

124.9(3)

Cr1

88.92(8)

124.7(3)

Cr1

90.13(8)

116.0(3)

Cr1

178.58(8)

119.2(3)

Cr1

89.97(8)

114.9(3)

Cr1

91.24(8)

125.3(3)

Cr1

90.36(9)

119.8(3)

Cr1

177.45(9)

125.6(3)

Cr1

88.65(10)

124.0(3)

Cr1

89.30(9)

C10

115.4(3)

Cr1

91.50(10)

C10

120.7(3)

Cr1

89.42(8)

C12

C11

115.8(9)

Cr1

90.94(9)

C12

C13

130.7(8)

Cr1

179.53(8)

C13

C12

C11

113.3(10)

Cr1

89.21(8)

C12A

C11A

114.6(10)

Cr1

127.09(19)

C12A

C13A

120.1(9)

Cr1

127.1(2)

C13A

C12A

C11A

125.2(9)

Cr1

126.20(19)

C14

C13

C12

123.0(9)

Cr1

127.41(19)

C12A

C13A

C14A

124.9(9)

C12

Cr1

120.4(5)

C14

C13

121.9(8)

C12A

Cr1

132.2(6)

C14

C15

114.1(8)

C14

Cr1

129.3(4)

C13

C14

C15

124.0(8)

C14A

Cr1

119.6(6)

C14A

C13A

130.1(10)

115.2(3)

C14A

C15A

112.3(9)

124.8(3)

C13A

C14A

C15A

117.1(10)

120.0(3)

Table 6 Hydrogen Atom Coordinates (Å×10⁴) and Isotropic Displacement Parameters (Å²×10³) for exp_320.
Atom	x	y	z	U(eq)
H1A	2036	8252.68	4546.37	139
H1B	1097.63	7969.97	3903.48	139
H1C	2111.95	7559.05	3657.1	139
H3	271.45	5312.43	3936.28	87
H5A	-221.69	1283.77	3622.73	140
H5B	-753.84	2936.6	3918.02	140
H5C	-460.53	1355.54	4525.57	140
H6A	1372.8	4707.19	7356.88	129
H6B	1946.29	3505.07	8043.95	129
H6C	921.76	2921.28	7603.18	129
H8	2193.59	304.33	7522.07	79
H10A	2571.64	-2898.03	6234.8	112
H10B	2718.77	-2451.54	7180.04	112
H10C	3590.52	-2314.57	6688.17	112
H11A	5477.51	4103.54	6643.63	180
H11B	6066.59	3770.8	5919.12	180
H11C	5883.76	2209.19	6506.59	180
H11D	5250.69	5391.4	6520.43	133
H11E	6043.54	4462.87	6092.78	133
H11F	5583.22	3458.18	6773.38	133
H13	5447.11	1643.37	4869.73	109
H13A	5449.7	3001.38	4785.55	91
H15A	3813.64	-264.78	3365.11	144
H15B	4899.53	320.27	3532.73	144
H15C	4117.97	1589.27	3058.78	144
H15D	3922.99	988.73	3187.85	148
H15E	5011.65	1121.18	3586.78	148
H15F	4481.87	2780.5	3155.08	148

Table 6 Hydrogen Atom Coordinates (Å×10⁴) and Isotropic Displacement Parameters (Å²×10³) for exp_320.

Atom

U(eq)

H1A

2036

8252.68

4546.37

139

H1B

1097.63

7969.97

3903.48

139

H1C

2111.95

7559.05

3657.1

139

271.45

5312.43

3936.28

H5A

-221.69

1283.77

3622.73

140

H5B

-753.84

2936.6

3918.02

140

H5C

-460.53

1355.54

4525.57

140

H6A

1372.8

4707.19

7356.88

129

H6B

1946.29

3505.07

8043.95

129

H6C

921.76

2921.28

7603.18

129

2193.59

304.33

7522.07

H10A

2571.64

-2898.03

6234.8

112

H10B

2718.77

-2451.54

7180.04

112

H10C

3590.52

-2314.57

6688.17

112

H11A

5477.51

4103.54

6643.63

180

H11B

6066.59

3770.8

5919.12

180

H11C

5883.76

2209.19

6506.59

180

H11D

5250.69

5391.4

6520.43

133

H11E

6043.54

4462.87

6092.78

133

H11F

5583.22

3458.18

6773.38

133

H13

5447.11

1643.37

4869.73

109

H13A

5449.7

3001.38

4785.55

H15A

3813.64

-264.78

3365.11

144

H15B

4899.53

320.27

3532.73

144

H15C

4117.97

1589.27

3058.78

144

H15D

3922.99

988.73

3187.85

148

H15E

5011.65

1121.18

3586.78

148

H15F

4481.87

2780.5

3155.08

148

Table 7 Atomic Occupancy for exp_320.
Atom	Occupancy	Atom	Occupancy	Atom	Occupancy
C11	0.55(2)	H11A	0.55(2)	H11B	0.55(2)
H11C	0.55(2)	C11A	0.45(2)	H11D	0.45(2)
H11E	0.45(2)	H11F	0.45(2)	C12	0.55(2)
C12A	0.45(2)	C13	0.55(2)	H13	0.55(2)
C13A	0.45(2)	H13A	0.45(2)	C14	0.55(2)
C14A	0.45(2)	C15	0.55(2)	H15A	0.55(2)
H15B	0.55(2)	H15C	0.55(2)	C15A	0.45(2)
H15D	0.45(2)	H15E	0.45(2)	H15F	0.45(2)

Table 7 Atomic Occupancy for exp_320.

Atom

Occupancy

Atom

Occupancy

Atom

Occupancy

C11

0.55(2)

H11A

0.55(2)

H11B

0.55(2)

H11C

0.55(2)

C11A

0.45(2)

H11D

0.45(2)

H11E

0.45(2)

H11F

0.45(2)

C12

0.55(2)

C12A

0.45(2)

C13

0.55(2)

H13

0.55(2)

C13A

0.45(2)

H13A

0.45(2)

C14

0.55(2)

C14A

0.45(2)

C15

0.55(2)

H15A

0.55(2)

H15B

0.55(2)

H15C

0.55(2)

C15A

0.45(2)

H15D

0.45(2)

H15E

0.45(2)

H15F

0.45(2)

Experimental

Single crystals of C₁₅H₂₁CrO₆ [exp_320] were []. A suitable crystal was selected and [] on a XtaLAB Mini II diffractometer. The crystal was kept at 293(2) 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 [exp_320]

Crystal Data for C₁₅H₂₁CrO₆ (M =349.32 g/mol): monoclinic, space group P2₁/c (no. 14), a = 14.0157(12) Å, b = 7.5461(7) Å, c = 16.3901(12) Å, β = 98.882(8)°, V = 1712.7(3) Å³, Z = 4, T = 293(2) K, μ(Mo Kα) = 0.691 mm^-1, Dcalc = 1.355 g/cm³, 48212 reflections measured (5.032° ≤ 2Θ ≤ 54.202°), 3781 unique (R_int = 0.0791, R_sigma = 0.0380) which were used in all calculations. The final R₁ was 0.0481 (I > 2σ(I)) and wR₂ was 0.1320 (all data).

Refinement model description

Number of restraints - 13, number of constraints - unknown.

Details:

1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 O6-C14 ≈ O6-C14A
 with sigma of 0.02
 O5-C12 ≈ O5-C12A
 with sigma of 0.02
 C14-C13 ≈ C14A-C13A
 with sigma of 0.02
 C14-C15 ≈ C14A-C15A
 with sigma of 0.02
 C12-C13 ≈ C12A-C13A
 with sigma of 0.02
 C12-C11 ≈ C12A-C11A
 with sigma of 0.02
 O6-C13 ≈ O6-C13A
 with sigma of 0.04
 O6-C15 ≈ O6-C15A
 with sigma of 0.04
 O5-C13 ≈ O5-C13A
 with sigma of 0.04
 O5-C11 ≈ O5-C11A
 with sigma of 0.04
 C14-C12 ≈ C14A-C12A
 with sigma of 0.04
 C13-C11 ≈ C13A-C11A
 with sigma of 0.04
 C13-C15 ≈ C13A-C15A
 with sigma of 0.04
3. Others
 Sof(C11A)=Sof(H11D)=Sof(H11E)=Sof(H11F)=Sof(C12A)=Sof(C13A)=Sof(H13A)=
 Sof(C14A)=Sof(C15A)=Sof(H15D)=Sof(H15E)=Sof(H15F)=1-FVAR(1)
 Sof(C11)=Sof(H11A)=Sof(H11B)=Sof(H11C)=Sof(C12)=Sof(C13)=Sof(H13)=Sof(C14)=
 Sof(C15)=Sof(H15A)=Sof(H15B)=Sof(H15C)=FVAR(1)
4.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C8(H8), C13(H13), C13A(H13A)
4.b Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C5(H5A,H5B,H5C), C6(H6A,H6B,H6C), C10(H10A,H10B,H10C),
 C11(H11A,H11B,H11C), C11A(H11D,H11E,H11F), C15(H15A,H15B,H15C), C15A(H15D,H15E,
 H15F)

This report has been created with Olex2, compiled on 2019.04.23 svn.r3594 for Rigaku Oxford Diffraction. Please let us know if there are any errors or if you would like to have additional features.