|
Parameter
|
I(X)
|
I(C)
|
II(X)
|
II(C)
|
IIIa(X)
|
IIIa(C)
|
IIIb(X)
|
IIIb(C)
|
IV(X)
|
IV(C)
|
|---|
|
C(1)-O(1)
|
1.433
|
1.449
|
1.413
|
1.428
|
1.39
|
1.457
|
1.415
|
1.437
|
1.432
|
1.455
|
|
C(1)-C(4)
|
1.463
|
1.488
|
1.474
|
1.483
|
1.47
|
1.480
|
1.464
|
1.487
|
1.479
|
1.480
|
|
O(1)-C(2)
|
1.364
|
1.372
|
1.370
|
1.376
|
1.33
|
1.369
|
1.362
|
1.370
|
1.365
|
1.369
|
|
C(2)-C(3)
|
1.474
|
1.475
|
1.457
|
1.457
|
1.51
|
1.473
|
1.447
|
1.458
|
1.480
|
1.473
|
|
C(3)-C(4)
|
1.497
|
1.494
|
1.467
|
1.475
|
1.49
|
1.488
|
1.464
|
1.472
|
1.476
|
1.488
|
|
C(2) = C(5)
|
1.350
|
1.376
|
1.367
|
1.393
|
1.32
|
1.376
|
1.379
|
1.393
|
1.363
|
1.377
|
|
C(3) = C(8)
|
1.348
|
1.370
|
1.389
|
1.408
|
1.36
|
1.371
|
1.397
|
1.409
|
1.363
|
1.373
|
|
C(4) = C(21)
|
1.344
|
1.363
|
1.357
|
1.371
|
1.37
|
1.376
|
1.360
|
1.390
|
1.362
|
1.376
|
|
O(1)-C(2) = C(5)
|
115.8
|
118.4
|
114.2
|
115.1
|
119.3
|
118.8
|
113.0
|
115.2
|
116.3
|
118.5
|
|
C(3)-C(2) = C(5)
|
134.8
|
132.0
|
134.1
|
133.4
|
130.5
|
131.5
|
136.1
|
133.5
|
134.9
|
131.7
|
|
O(1)-C(2)-C(3)
|
109.4
|
109.3
|
110.7
|
110.7
|
110.1
|
109.3
|
110.1
|
110.4
|
106.7
|
109.4
|
|
C(2)-C(3) = C(8)
|
126.7
|
125.9
|
125.3
|
125.9
|
128.0
|
103.5
|
126.5
|
105.5
|
125.0
|
126.3
|
|
C(4)-C(3) = C(8)
|
128.4
|
128.6
|
129.7
|
128.8
|
127.4
|
127.7
|
127.4
|
128.9
|
128.8
|
127.6
|
|
C(2)-C(3)-C(4)
|
102.8
|
103.2
|
105.0
|
105.3
|
100.7
|
103.5
|
105.7
|
105.5
|
103.7
|
103.6
|
|
C(3)-C(4) = C(21)
|
131.1
|
131.3
|
131.6
|
131.8
|
131.9
|
130.6
|
129.7
|
130.7
|
131.6
|
130.9
|
|
C(1)-C(4) = C(21)
|
122.7
|
123.3
|
119.4
|
119.4
|
121.7
|
124.2
|
121.6
|
120.1
|
123.1
|
123.9
|
|
C(1)-C(4)-C(3)
|
105.2
|
104.7
|
106.9
|
107.0
|
106.2
|
104.9
|
106.7
|
107.0
|
106.1
|
105.0
|
|
C(4)-C(1)-O(1)
|
107.0
|
106.3
|
107.4
|
106.9
|
107.0
|
106.3
|
107.0
|
106.3
|
107.1
|
106.3
|
|
C(1)-O(1)-C(2)
|
109.6
|
109.2
|
109.5
|
109.6
|
111.2
|
109.0
|
110.1
|
109.9
|
109.4
|
109.2
|
|
O(1)-C(2) = C(5)-C(6)
|
−0.9
|
−5.9
|
−2.1
|
−9.7
|
−6.2
|
−6.3
|
−2.3
|
−9.6
|
−6.8
|
−6.1
|
|
C(3)-C(2) = C(5)-C(7)
|
−4.3
|
−2.4
|
3.0
|
−3.4
|
−8.7
|
−2.1
|
1.8
|
−3.4
|
−10.4
|
−1.8
|
|
C(2)-C(3) = C(8)-C(9)
|
6.3
|
−2.9
|
−39.0
|
−40.3
|
6.3
|
−3.3
|
−40.3
|
−39.9
|
−10.6
|
−3.9
|
|
C(4)-C(3) = C(8)-C(15)
|
−3.7
|
−11.3
|
−35.7
|
−38.3
|
−11.0
|
−12.3
|
−30.4
|
−33.3
|
−2.2
|
−13.2
|
|
C(3)-C(4) = C(21)-C(23)
|
2.3
|
4.7
|
0.9
|
0.9
|
19.4
|
16.8
|
−12.0
|
−15.2
|
9.0
|
17.9
|
|
C(1)-C(4) = C(21)-C(22)
|
14.0
|
14.0
|
−12.0
|
−12.0
|
23.3
|
22.5
|
−29.3
|
−31.4
|
16.3
|
23.1
|
- ESD’s for Experimental data are provided in the Cif files in the ESI. Distances are in Ångstroms and angles in degrees.
