A reversible, broad, order-disorder phase transition in the structure of C60·4benzene has been observed to take place with an inflection point at 134 K. In the low-temperature structure fullerene disorder is removed, although the average atomic displacement parameters differ for the two C60 molecules in the asymmetric unit. Some benzene disorder persists, even at 13 K.
Supporting information
CCDC references: 221318; 221319; 221320
For all compounds, data collection: SMART 5.054 (Bruker, 2002). Cell refinement: SMART 5.054 (Bruker, 2002) for (I), (II); SAINT 6.36A (Bruker, 2002) for (III). Data reduction: SAINT 6.35 (Bruker, 2002) for (I), (II); SAINT 6.36A (Bruker, 2002) for (III). For all compounds, program(s) used to solve structure: SHELXS97 (Sheldrick, 2008); program(s) used to refine structure: SHELXL97 (Sheldrick, 2008); molecular graphics: SHELXTL 5.1, XP (Sheldrick, 2008); software used to prepare material for publication: SHELXL97 (Sheldrick, 2008).
Crystal data top
C60·4(C6H6) | V = 2294.5 (4) Å3 |
Mr = 1033.03 | Z = 2 |
Triclinic, P1 | F(000) = 1056 |
a = 9.9555 (10) Å | Dx = 1.495 Mg m−3 |
b = 15.0855 (15) Å | Mo Kα radiation, λ = 0.71073 Å |
c = 17.5006 (19) Å | µ = 0.09 mm−1 |
α = 65.258 (6)° | T = 157 K |
β = 88.309 (5)° | Parallelepiped, black |
γ = 74.854 (4)° | 0.32 × 0.28 × 0.24 mm |
Data collection top
Bruker SMART 1000 diffractometer | 6327 reflections with I > 2σ(I) |
Radiation source: normal-focus sealed tube | Rint = 0.040 |
Graphite monochromator | θmax = 27.5°, θmin = 1.5° |
Detector resolution: 8.3 pixels mm-1 | h = −12→12 |
ω scans | k = −17→19 |
25185 measured reflections | l = −22→22 |
10483 independent reflections | |
Refinement top
Refinement on F2 | Secondary atom site location: difference Fourier map |
Least-squares matrix: full | Hydrogen site location: inferred from neighbouring sites |
R[F2 > 2σ(F2)] = 0.139 | H-atom parameters constrained |
wR(F2) = 0.483 | w = 1/[σ2(Fo2) + (0.2P)2] where P = (Fo2 + 2Fc2)/3 |
S = 1.81 | (Δ/σ)max = 0.140 |
10483 reflections | Δρmax = 0.92 e Å−3 |
472 parameters | Δρmin = −0.49 e Å−3 |
1 restraint | Extinction correction: SHELXL, Fc*=kFc[1+0.001xFc2λ3/sin(2θ)]-1/4 |
Primary atom site location: structure-invariant direct methods | Extinction coefficient: 0.002 (3) |
Special details top
Geometry. All e.s.d.'s (except the e.s.d. in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell e.s.d.'s are taken
into account individually in the estimation of e.s.d.'s in distances, angles
and torsion angles; correlations between e.s.d.'s in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell e.s.d.'s is used for estimating e.s.d.'s involving l.s.
planes. |
Refinement. Refinement of F2 against ALL reflections. The weighted R-factor
wR and goodness of fit S are based on F2, conventional
R-factors R are based on F, with F set to zero for
negative F2. The threshold expression of F2 >
σ(F2) is used only for calculating R-factors(gt) etc.
and is not relevant to the choice of reflections for refinement.
R-factors based on F2 are statistically about twice as large
as those based on F, and R- factors based on ALL data will be
even larger. |
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top | x | y | z | Uiso*/Ueq | Occ. (<1) |
C1 | 0.1015 (6) | 0.3618 (4) | 0.7305 (4) | 0.025 (6)* | 0.149 (3) |
C2 | 0.2195 (7) | 0.3961 (3) | 0.7248 (4) | 0.023 (5)* | 0.149 (3) |
C3 | 0.3359 (7) | 0.3385 (4) | 0.7893 (4) | 0.040 (8)* | 0.149 (3) |
C4 | 0.3295 (6) | 0.2488 (5) | 0.8563 (3) | 0.000 (6)* | 0.149 (3) |
C5 | 0.2062 (6) | 0.2127 (5) | 0.8622 (3) | 0.10 (2)* | 0.149 (3) |
C6 | 0.0944 (5) | 0.2681 (5) | 0.8005 (4) | 0.003 (3)* | 0.149 (3) |
C7 | 0.0233 (4) | 0.2159 (5) | 0.7691 (4) | 0.011 (4)* | 0.149 (3) |
C8 | −0.0142 (4) | 0.2772 (5) | 0.6790 (4) | 0.021 (5)* | 0.149 (3) |
C9 | 0.0341 (5) | 0.3673 (4) | 0.6553 (4) | 0.025 (5)* | 0.149 (3) |
C10 | 0.0879 (6) | 0.4073 (4) | 0.5780 (4) | 0.027 (5)* | 0.149 (3) |
C11 | 0.2108 (7) | 0.4440 (3) | 0.5718 (4) | 0.22 (6)* | 0.149 (3) |
C12 | 0.2755 (7) | 0.4384 (3) | 0.6438 (4) | 0.025 (7)* | 0.149 (3) |
C13 | 0.4263 (7) | 0.4068 (4) | 0.6579 (4) | 0.040 (9)* | 0.149 (3) |
C14 | 0.4640 (7) | 0.3451 (4) | 0.7482 (4) | 0.084 (14)* | 0.149 (3) |
C15 | 0.5803 (6) | 0.2620 (5) | 0.7762 (4) | 0.019 (4)* | 0.149 (3) |
C16 | 0.5741 (5) | 0.1682 (5) | 0.8466 (3) | 0.012 (4)* | 0.149 (3) |
C17 | 0.4513 (6) | 0.1615 (5) | 0.8859 (3) | 0.019 (5)* | 0.149 (3) |
C18 | 0.4042 (6) | 0.0709 (4) | 0.9098 (2) | 0.024 (5)* | 0.149 (3) |
C19 | 0.2519 (6) | 0.1032 (5) | 0.8950 (2) | 0.005 (4)* | 0.149 (3) |
C20 | 0.1846 (6) | 0.0529 (5) | 0.8649 (3) | 0.034 (6)* | 0.149 (3) |
C21 | 0.0677 (5) | 0.1106 (5) | 0.8005 (4) | 0.018 (5)* | 0.149 (3) |
C22 | 0.0762 (6) | 0.0622 (5) | 0.7436 (4) | 0.014 (4)* | 0.149 (3) |
C23 | 0.0399 (5) | 0.1211 (5) | 0.6576 (4) | 0.021 (5)* | 0.149 (3) |
C24 | −0.0056 (4) | 0.2305 (5) | 0.6246 (4) | 0.07 (2)* | 0.149 (3) |
C25 | 0.0503 (5) | 0.2726 (5) | 0.5438 (3) | 0.07 (2)* | 0.149 (3) |
C26 | 0.0958 (6) | 0.3590 (4) | 0.5211 (3) | 0.013 (5)* | 0.149 (3) |
C27 | 0.2237 (7) | 0.3655 (4) | 0.4798 (3) | 0.020 (4)* | 0.149 (3) |
C28 | 0.2945 (8) | 0.4181 (3) | 0.5111 (3) | 0.065 (12)* | 0.149 (3) |
C29 | 0.4398 (8) | 0.3880 (4) | 0.5247 (3) | 0.19 (5)* | 0.149 (3) |
C30 | 0.5069 (7) | 0.3823 (4) | 0.5998 (4) | 0.066 (11)* | 0.149 (3) |
C31 | 0.6290 (6) | 0.2947 (5) | 0.6291 (4) | 0.034 (6)* | 0.149 (3) |
C32 | 0.6646 (5) | 0.2360 (5) | 0.7151 (4) | 0.030 (6)* | 0.149 (3) |
C33 | 0.7104 (4) | 0.1265 (6) | 0.7483 (4) | 0.043 (17)* | 0.149 (3) |
C34 | 0.6548 (5) | 0.0845 (5) | 0.8293 (3) | 0.021 (9)* | 0.149 (3) |
C35 | 0.6091 (6) | −0.0022 (4) | 0.8521 (3) | 0.001 (4)* | 0.149 (3) |
C36 | 0.4811 (7) | −0.0090 (4) | 0.8934 (3) | 0.017 (4)* | 0.149 (3) |
C37 | 0.4101 (7) | −0.0612 (3) | 0.8615 (3) | 0.073 (13)* | 0.149 (3) |
C38 | 0.2660 (7) | −0.0308 (4) | 0.8476 (3) | 0.035 (11)* | 0.149 (3) |
C39 | 0.1985 (7) | −0.0252 (4) | 0.7729 (4) | 0.059 (10)* | 0.149 (3) |
C40 | 0.1249 (6) | 0.0951 (5) | 0.5968 (4) | 0.015 (4)* | 0.149 (3) |
C41 | 0.1311 (5) | 0.1887 (5) | 0.5267 (3) | 0.012 (4)* | 0.149 (3) |
C42 | 0.2537 (6) | 0.1953 (5) | 0.4870 (3) | 0.012 (4)* | 0.149 (3) |
C43 | 0.3006 (7) | 0.2856 (4) | 0.4633 (2) | 0.014 (4)* | 0.149 (3) |
C44 | 0.4525 (7) | 0.2540 (5) | 0.4778 (3) | 0.007 (4)* | 0.149 (3) |
C45 | 0.5201 (7) | 0.3042 (5) | 0.5078 (3) | 0.035 (6)* | 0.149 (3) |
C46 | 0.6372 (5) | 0.2463 (5) | 0.5723 (4) | 0.018 (5)* | 0.149 (3) |
C47 | 0.6811 (4) | 0.1408 (5) | 0.6040 (4) | 0.009 (4)* | 0.149 (3) |
C48 | 0.7184 (4) | 0.0797 (5) | 0.6940 (4) | 0.039 (7)* | 0.149 (3) |
C49 | 0.6701 (5) | −0.0105 (4) | 0.7175 (4) | 0.025 (5)* | 0.149 (3) |
C50 | 0.6170 (6) | −0.0507 (4) | 0.7949 (4) | 0.031 (6)* | 0.149 (3) |
C51 | 0.4942 (7) | −0.0871 (3) | 0.8007 (4) | 0.022 (11)* | 0.149 (3) |
C52 | 0.4290 (7) | −0.0817 (3) | 0.7291 (4) | 0.022 (5)* | 0.149 (3) |
C53 | 0.2786 (7) | −0.0501 (4) | 0.7149 (4) | 0.036 (9)* | 0.149 (3) |
C54 | 0.2410 (7) | 0.0118 (4) | 0.6247 (4) | 0.060 (10)* | 0.149 (3) |
C55 | 0.3691 (7) | 0.0180 (4) | 0.5834 (4) | 0.062 (13)* | 0.149 (3) |
C56 | 0.3754 (6) | 0.1080 (5) | 0.5162 (3) | 0.005 (9)* | 0.149 (3) |
C57 | 0.4986 (6) | 0.1440 (5) | 0.5104 (3) | 0.041 (9)* | 0.149 (3) |
C58 | 0.6104 (5) | 0.0882 (5) | 0.5725 (4) | 0.014 (4)* | 0.149 (3) |
C59 | 0.6030 (5) | −0.0052 (4) | 0.6423 (4) | 0.031 (6)* | 0.149 (3) |
C60 | 0.4854 (7) | −0.0399 (4) | 0.6481 (4) | 0.026 (6)* | 0.149 (3) |
C1 | 0.4872 (5) | 0.2311 (4) | 0.4904 (2) | 0.023 (5)* | 0.243 (4) |
C2 | 0.5211 (5) | 0.1259 (4) | 0.5270 (2) | 0.093 (19)* | 0.243 (4) |
C3 | 0.6264 (4) | 0.0674 (4) | 0.5981 (3) | 0.029 (5)* | 0.243 (4) |
C4 | 0.6924 (3) | 0.1169 (4) | 0.6299 (3) | 0.030 (6)* | 0.243 (4) |
C5 | 0.6566 (4) | 0.2271 (4) | 0.5919 (3) | 0.038 (6)* | 0.243 (4) |
C6 | 0.5561 (4) | 0.2830 (4) | 0.5234 (2) | 0.027 (6)* | 0.243 (4) |
C7 | 0.4543 (5) | 0.3738 (3) | 0.5193 (2) | 0.033 (5)* | 0.243 (4) |
C8 | 0.3212 (5) | 0.3786 (3) | 0.48352 (18) | 0.051 (5)* | 0.243 (4) |
C9 | 0.3417 (5) | 0.2904 (3) | 0.46568 (16) | 0.018 (4)* | 0.243 (4) |
C10 | 0.2374 (5) | 0.2415 (3) | 0.47846 (18) | 0.036 (4)* | 0.243 (4) |
C11 | 0.2728 (5) | 0.1313 (3) | 0.5161 (2) | 0.049 (5)* | 0.243 (4) |
C12 | 0.4120 (5) | 0.0745 (3) | 0.5400 (2) | 0.039 (4)* | 0.243 (4) |
C13 | 0.4490 (5) | −0.0153 (3) | 0.6193 (3) | 0.054 (5)* | 0.243 (4) |
C14 | 0.5823 (4) | −0.0200 (3) | 0.6553 (3) | 0.033 (9)* | 0.243 (4) |
C15 | 0.6069 (4) | −0.0546 (3) | 0.7417 (3) | 0.054 (5)* | 0.243 (4) |
C16 | 0.6766 (3) | −0.0033 (3) | 0.7751 (3) | 0.053 (5)* | 0.243 (4) |
C17 | 0.7184 (3) | 0.0808 (4) | 0.7205 (3) | 0.075 (14)* | 0.243 (4) |
C18 | 0.6983 (3) | 0.1683 (4) | 0.7391 (3) | 0.038 (5)* | 0.243 (4) |
C19 | 0.6600 (4) | 0.2589 (4) | 0.6590 (3) | 0.041 (7)* | 0.243 (4) |
C20 | 0.5626 (4) | 0.3454 (3) | 0.6555 (3) | 0.031 (3)* | 0.243 (4) |
C21 | 0.4574 (5) | 0.4041 (3) | 0.5840 (2) | 0.043 (4)* | 0.243 (4) |
C22 | 0.3284 (5) | 0.4406 (2) | 0.6155 (3) | 0.029 (3)* | 0.243 (4) |
C23 | 0.2013 (5) | 0.4454 (2) | 0.5810 (3) | 0.027 (3)* | 0.243 (4) |
C24 | 0.1976 (5) | 0.4134 (3) | 0.5140 (2) | 0.057 (5)* | 0.243 (4) |
C25 | 0.0887 (4) | 0.3622 (3) | 0.5271 (2) | 0.106 (19)* | 0.243 (4) |
C26 | 0.1082 (4) | 0.2784 (3) | 0.5097 (2) | 0.064 (7)* | 0.243 (4) |
C27 | 0.0636 (4) | 0.1912 (4) | 0.5668 (3) | 0.041 (4)* | 0.243 (4) |
C28 | 0.1653 (5) | 0.1003 (3) | 0.5706 (3) | 0.09 (2)* | 0.243 (4) |
C29 | 0.2013 (5) | 0.0137 (3) | 0.6468 (3) | 0.049 (4)* | 0.243 (4) |
C30 | 0.3464 (5) | −0.0454 (3) | 0.6716 (3) | 0.042 (4)* | 0.243 (4) |
C31 | 0.3718 (5) | −0.0814 (2) | 0.7624 (3) | 0.034 (4)* | 0.243 (4) |
C32 | 0.4988 (5) | −0.0857 (2) | 0.7966 (3) | 0.080 (16)* | 0.243 (4) |
C33 | 0.5028 (5) | −0.0540 (2) | 0.8636 (2) | 0.058 (5)* | 0.243 (4) |
C34 | 0.6123 (4) | −0.0032 (3) | 0.8506 (2) | 0.12 (2)* | 0.243 (4) |
C35 | 0.5926 (4) | 0.0810 (3) | 0.8682 (2) | 0.075 (8)* | 0.243 (4) |
C36 | 0.6370 (4) | 0.1685 (4) | 0.8111 (3) | 0.039 (4)* | 0.243 (4) |
C37 | 0.5344 (5) | 0.2593 (3) | 0.8070 (2) | 0.09 (3)* | 0.243 (4) |
C38 | 0.4984 (5) | 0.3451 (3) | 0.7312 (3) | 0.047 (5)* | 0.243 (4) |
C39 | 0.3538 (5) | 0.4043 (3) | 0.7064 (3) | 0.035 (4)* | 0.243 (4) |
C40 | 0.0939 (4) | 0.4136 (3) | 0.6361 (3) | 0.061 (6)* | 0.243 (4) |
C41 | 0.0246 (3) | 0.3624 (3) | 0.6027 (3) | 0.052 (5)* | 0.243 (4) |
C42 | −0.0180 (3) | 0.2786 (4) | 0.6574 (3) | 0.071 (13)* | 0.243 (4) |
C43 | 0.0023 (3) | 0.1914 (4) | 0.6388 (3) | 0.036 (4)* | 0.243 (4) |
C44 | 0.0403 (4) | 0.1007 (4) | 0.7185 (3) | 0.022 (7)* | 0.243 (4) |
C45 | 0.1376 (5) | 0.0140 (3) | 0.7222 (3) | 0.033 (3)* | 0.243 (4) |
C46 | 0.2428 (5) | −0.0447 (3) | 0.7938 (3) | 0.039 (4)* | 0.243 (4) |
C47 | 0.2461 (5) | −0.0139 (3) | 0.8584 (2) | 0.027 (3)* | 0.243 (4) |
C48 | 0.3793 (5) | −0.0187 (3) | 0.89394 (19) | 0.059 (6)* | 0.243 (4) |
C49 | 0.3584 (5) | 0.0695 (3) | 0.91185 (16) | 0.007 (4)* | 0.243 (4) |
C50 | 0.4629 (5) | 0.1182 (3) | 0.89946 (18) | 0.038 (5)* | 0.243 (4) |
C51 | 0.4269 (5) | 0.2282 (3) | 0.8617 (2) | 0.047 (4)* | 0.243 (4) |
C52 | 0.2882 (5) | 0.2853 (3) | 0.8377 (2) | 0.035 (4)* | 0.243 (4) |
C53 | 0.2511 (5) | 0.3748 (3) | 0.7586 (3) | 0.037 (4)* | 0.243 (4) |
C54 | 0.1181 (4) | 0.3793 (3) | 0.7226 (3) | 0.034 (9)* | 0.243 (4) |
C55 | 0.0735 (4) | 0.2921 (3) | 0.7799 (3) | 0.021 (3)* | 0.243 (4) |
C56 | 0.0073 (3) | 0.2426 (4) | 0.7479 (3) | 0.017 (4)* | 0.243 (4) |
C57 | 0.0431 (4) | 0.1326 (4) | 0.7860 (3) | 0.029 (5)* | 0.243 (4) |
C58 | 0.1442 (4) | 0.0768 (3) | 0.8545 (2) | 0.016 (4)* | 0.243 (4) |
C59 | 0.2128 (5) | 0.1288 (3) | 0.8874 (2) | 0.017 (4)* | 0.243 (4) |
C60 | 0.1789 (5) | 0.2339 (3) | 0.8511 (2) | 0.11 (2)* | 0.243 (4) |
C1 | 0.6777 (6) | 0.2246 (6) | 0.7041 (5) | 0.022 (5)* | 0.139 (4) |
C2 | 0.7087 (5) | 0.1207 (6) | 0.7530 (5) | 0.007 (9)* | 0.139 (4) |
C3 | 0.6493 (6) | 0.0814 (6) | 0.8330 (4) | 0.09 (3)* | 0.139 (4) |
C4 | 0.5607 (7) | 0.1479 (6) | 0.8603 (4) | 0.11 (3)* | 0.139 (4) |
C5 | 0.5278 (8) | 0.2567 (6) | 0.8089 (5) | 0.07 (4)* | 0.139 (4) |
C6 | 0.5852 (7) | 0.2943 (6) | 0.7324 (5) | 0.053 (8)* | 0.139 (4) |
C7 | 0.4994 (8) | 0.3779 (5) | 0.6595 (5) | 0.042 (8)* | 0.139 (4) |
C8 | 0.5385 (7) | 0.3604 (5) | 0.5852 (5) | 0.037 (7)* | 0.139 (4) |
C9 | 0.6486 (6) | 0.2657 (6) | 0.6129 (5) | 0.066 (11)* | 0.139 (4) |
C10 | 0.6527 (6) | 0.2006 (6) | 0.5751 (4) | 0.034 (6)* | 0.139 (4) |
C11 | 0.6863 (5) | 0.0917 (6) | 0.6261 (5) | 0.008 (8)* | 0.139 (4) |
C12 | 0.7136 (5) | 0.0525 (5) | 0.7135 (5) | 0.016 (6)* | 0.139 (4) |
C13 | 0.6568 (5) | −0.0287 (5) | 0.7686 (5) | 0.027 (5)* | 0.139 (4) |
C14 | 0.6172 (6) | −0.0111 (5) | 0.8430 (4) | 0.038 (10)* | 0.139 (4) |
C15 | 0.4986 (7) | −0.0335 (5) | 0.8802 (3) | 0.027 (6)* | 0.139 (4) |
C16 | 0.4060 (7) | 0.0357 (6) | 0.9091 (3) | 0.019 (5)* | 0.139 (4) |
C17 | 0.4360 (8) | 0.1246 (6) | 0.8993 (3) | 0.11 (3)* | 0.139 (4) |
C18 | 0.3252 (8) | 0.2187 (7) | 0.8722 (4) | 0.030 (7)* | 0.139 (4) |
C19 | 0.3828 (8) | 0.3005 (6) | 0.8161 (5) | 0.075 (13)* | 0.139 (4) |
C20 | 0.3003 (8) | 0.3801 (5) | 0.7465 (5) | 0.073 (12)* | 0.139 (4) |
C21 | 0.3599 (8) | 0.4196 (4) | 0.6664 (6) | 0.17 (4)* | 0.139 (4) |
C22 | 0.2540 (8) | 0.4458 (3) | 0.5997 (5) | 0.023 (5)* | 0.139 (4) |
C23 | 0.2918 (8) | 0.4293 (4) | 0.5286 (4) | 0.060 (10)* | 0.139 (4) |
C24 | 0.4365 (8) | 0.3854 (5) | 0.5214 (4) | 0.048 (14)* | 0.139 (4) |
C25 | 0.4412 (8) | 0.3173 (6) | 0.4820 (3) | 0.083 (13)* | 0.139 (4) |
C26 | 0.5468 (7) | 0.2272 (6) | 0.5081 (4) | 0.109 (19)* | 0.139 (4) |
C27 | 0.5146 (7) | 0.1349 (6) | 0.5178 (4) | 0.32 (13)* | 0.139 (4) |
C28 | 0.6009 (7) | 0.0512 (6) | 0.5907 (4) | 0.005 (5)* | 0.139 (4) |
C29 | 0.5466 (7) | −0.0271 (5) | 0.6439 (5) | 0.023 (7)* | 0.139 (4) |
C30 | 0.5753 (7) | −0.0679 (4) | 0.7348 (5) | 0.030 (6)* | 0.139 (4) |
C31 | 0.4501 (7) | −0.0911 (3) | 0.7736 (5) | 0.019 (5)* | 0.139 (4) |
C32 | 0.4127 (7) | −0.0742 (4) | 0.8444 (4) | 0.043 (8)* | 0.139 (4) |
C33 | 0.2680 (7) | −0.0305 (5) | 0.8519 (4) | 0.11 (4)* | 0.139 (4) |
C34 | 0.2635 (7) | 0.0373 (6) | 0.8918 (3) | 0.078 (13)* | 0.139 (4) |
C35 | 0.1574 (7) | 0.1278 (6) | 0.8654 (4) | 0.072 (12)* | 0.139 (4) |
C36 | 0.1893 (7) | 0.2204 (6) | 0.8556 (4) | 0.001 (7)* | 0.139 (4) |
C37 | 0.1033 (7) | 0.3039 (6) | 0.7823 (5) | 0.008 (5)* | 0.139 (4) |
C38 | 0.1576 (7) | 0.3813 (5) | 0.7293 (5) | 0.046 (12)* | 0.139 (4) |
C39 | 0.1291 (7) | 0.4223 (4) | 0.6386 (5) | 0.046 (8)* | 0.139 (4) |
C40 | 0.2060 (7) | 0.3880 (5) | 0.4935 (4) | 0.042 (7)* | 0.139 (4) |
C41 | 0.2985 (8) | 0.3190 (6) | 0.4647 (3) | 0.024 (5)* | 0.139 (4) |
C42 | 0.2680 (8) | 0.2303 (6) | 0.4740 (3) | 0.13 (3)* | 0.139 (4) |
C43 | 0.3786 (8) | 0.1365 (6) | 0.5012 (4) | 0.055 (13)* | 0.139 (4) |
C44 | 0.3218 (8) | 0.0546 (6) | 0.5571 (5) | 0.069 (12)* | 0.139 (4) |
C45 | 0.4042 (8) | −0.0252 (5) | 0.6268 (5) | 0.052 (8)* | 0.139 (4) |
C46 | 0.3443 (8) | −0.0647 (4) | 0.7069 (5) | 0.12 (3)* | 0.139 (4) |
C47 | 0.2047 (7) | −0.0224 (4) | 0.7138 (5) | 0.036 (7)* | 0.139 (4) |
C48 | 0.1660 (7) | −0.0049 (5) | 0.7880 (5) | 0.027 (5)* | 0.139 (4) |
C49 | 0.0556 (6) | 0.0897 (5) | 0.7602 (5) | 0.053 (9)* | 0.139 (4) |
C50 | 0.0512 (6) | 0.1545 (6) | 0.7982 (4) | 0.033 (6)* | 0.139 (4) |
C51 | 0.0178 (5) | 0.2632 (6) | 0.7468 (5) | 0.015 (8)* | 0.139 (4) |
C52 | −0.0096 (5) | 0.3028 (5) | 0.6597 (5) | 0.024 (7)* | 0.139 (4) |
C53 | 0.0473 (6) | 0.3837 (4) | 0.6046 (5) | 0.059 (10)* | 0.139 (4) |
C54 | 0.0870 (6) | 0.3659 (5) | 0.5304 (4) | 0.025 (9)* | 0.139 (4) |
C55 | 0.0544 (6) | 0.2736 (5) | 0.5401 (4) | 0.018 (10)* | 0.139 (4) |
C56 | 0.1433 (7) | 0.2071 (6) | 0.5127 (4) | 0.11 (3)* | 0.139 (4) |
C57 | 0.1761 (7) | 0.0985 (6) | 0.5640 (4) | 0.08 (3)* | 0.139 (4) |
C58 | 0.1184 (7) | 0.0611 (5) | 0.6408 (5) | 0.051 (8)* | 0.139 (4) |
C59 | 0.0261 (5) | 0.1308 (5) | 0.6689 (5) | 0.031 (7)* | 0.139 (4) |
C60 | −0.0054 (5) | 0.2346 (5) | 0.6201 (5) | 0.002 (6)* | 0.139 (4) |
C1 | 0.1416 (3) | 0.2217 (3) | 0.50799 (16) | 0.024 (3)* | 0.318 (5) |
C2 | 0.2734 (3) | 0.2109 (2) | 0.47901 (13) | 0.025 (3)* | 0.318 (5) |
C3 | 0.3454 (3) | 0.2880 (2) | 0.46348 (12) | 0.107 (15)* | 0.318 (5) |
C4 | 0.2827 (4) | 0.37231 (19) | 0.47823 (13) | 0.031 (3)* | 0.318 (5) |
C5 | 0.1449 (3) | 0.3836 (2) | 0.50886 (16) | 0.029 (2)* | 0.318 (5) |
C6 | 0.0756 (3) | 0.3098 (2) | 0.52339 (17) | 0.019 (2)* | 0.318 (5) |
C7 | 0.0004 (2) | 0.2777 (3) | 0.5980 (2) | 0.027 (2)* | 0.318 (5) |
C8 | 0.0193 (2) | 0.1691 (3) | 0.6293 (2) | 0.024 (2)* | 0.318 (5) |
C9 | 0.1065 (3) | 0.1347 (3) | 0.57367 (19) | 0.026 (2)* | 0.318 (5) |
C10 | 0.2050 (3) | 0.0408 (2) | 0.6068 (2) | 0.028 (2)* | 0.318 (5) |
C11 | 0.3428 (3) | 0.0291 (2) | 0.57603 (18) | 0.033 (4)* | 0.318 (5) |
C12 | 0.3764 (3) | 0.1125 (2) | 0.51341 (15) | 0.051 (13)* | 0.318 (5) |
C13 | 0.5120 (3) | 0.1285 (2) | 0.51960 (16) | 0.017 (4)* | 0.318 (5) |
C14 | 0.4930 (3) | 0.2374 (2) | 0.48840 (14) | 0.081 (14)* | 0.318 (5) |
C15 | 0.5718 (3) | 0.2735 (3) | 0.52642 (17) | 0.053 (7)* | 0.318 (5) |
C16 | 0.5065 (4) | 0.3621 (2) | 0.54155 (17) | 0.033 (3)* | 0.318 (5) |
C17 | 0.3650 (4) | 0.41046 (18) | 0.51815 (16) | 0.034 (3)* | 0.318 (5) |
C18 | 0.2788 (4) | 0.44517 (14) | 0.57391 (18) | 0.022 (2)* | 0.318 (5) |
C19 | 0.1423 (3) | 0.42833 (17) | 0.56787 (18) | 0.026 (2)* | 0.318 (5) |
C20 | 0.0709 (3) | 0.3976 (2) | 0.6394 (2) | 0.028 (3)* | 0.318 (5) |
C21 | −0.0016 (2) | 0.3205 (3) | 0.6548 (2) | 0.034 (3)* | 0.318 (5) |
C22 | 0.0148 (2) | 0.2571 (3) | 0.7449 (2) | 0.069 (12)* | 0.318 (5) |
C23 | 0.0324 (3) | 0.1533 (3) | 0.7747 (2) | 0.030 (3)* | 0.318 (5) |
C24 | 0.0353 (3) | 0.1084 (3) | 0.7159 (2) | 0.045 (8)* | 0.318 (5) |
C25 | 0.1381 (3) | 0.0103 (2) | 0.7502 (2) | 0.029 (2)* | 0.318 (5) |
C26 | 0.2208 (4) | −0.0226 (2) | 0.6970 (2) | 0.043 (4)* | 0.318 (5) |
C27 | 0.3683 (4) | −0.07352 (16) | 0.7221 (2) | 0.019 (2)* | 0.318 (5) |
C28 | 0.4435 (4) | −0.04159 (18) | 0.64734 (19) | 0.036 (3)* | 0.318 (5) |
C29 | 0.5741 (3) | −0.0261 (2) | 0.6530 (2) | 0.051 (10)* | 0.318 (5) |
C30 | 0.6090 (3) | 0.0608 (2) | 0.58766 (19) | 0.085 (12)* | 0.318 (5) |
C31 | 0.6914 (2) | 0.0987 (3) | 0.6280 (2) | 0.052 (11)* | 0.318 (5) |
C32 | 0.6731 (2) | 0.2024 (3) | 0.5982 (2) | 0.022 (3)* | 0.318 (5) |
C33 | 0.6704 (3) | 0.2476 (3) | 0.6568 (2) | 0.029 (4)* | 0.318 (5) |
C34 | 0.5679 (3) | 0.3460 (2) | 0.6221 (2) | 0.030 (3)* | 0.318 (5) |
C35 | 0.4849 (4) | 0.3790 (2) | 0.6757 (2) | 0.045 (4)* | 0.318 (5) |
C36 | 0.3372 (4) | 0.42987 (16) | 0.6508 (2) | 0.021 (2)* | 0.318 (5) |
C37 | 0.2621 (4) | 0.39725 (18) | 0.7257 (2) | 0.040 (3)* | 0.318 (5) |
C38 | 0.1329 (3) | 0.3815 (2) | 0.7200 (2) | 0.049 (10)* | 0.318 (5) |
C39 | 0.0976 (3) | 0.2949 (2) | 0.78513 (19) | 0.121 (15)* | 0.318 (5) |
C40 | 0.1344 (3) | 0.0826 (3) | 0.84608 (17) | 0.063 (8)* | 0.318 (5) |
C41 | 0.1994 (4) | −0.0055 (2) | 0.83084 (18) | 0.032 (3)* | 0.318 (5) |
C42 | 0.3409 (4) | −0.05439 (18) | 0.85476 (16) | 0.037 (3)* | 0.318 (5) |
C43 | 0.4266 (4) | −0.08884 (15) | 0.79903 (18) | 0.021 (2)* | 0.318 (5) |
C44 | 0.5632 (3) | −0.07243 (17) | 0.80485 (18) | 0.024 (2)* | 0.318 (5) |
C45 | 0.6348 (3) | −0.0417 (2) | 0.7334 (2) | 0.027 (3)* | 0.318 (5) |
C46 | 0.7074 (2) | 0.0354 (3) | 0.7181 (2) | 0.028 (3)* | 0.318 (5) |
C47 | 0.7048 (2) | 0.0785 (3) | 0.7749 (2) | 0.022 (2)* | 0.318 (5) |
C48 | 0.6857 (2) | 0.1871 (3) | 0.7434 (2) | 0.022 (3)* | 0.318 (5) |
C49 | 0.5987 (3) | 0.2213 (3) | 0.79926 (19) | 0.024 (2)* | 0.318 (5) |
C50 | 0.5006 (3) | 0.3153 (2) | 0.7662 (2) | 0.026 (2)* | 0.318 (5) |
C51 | 0.3633 (3) | 0.3265 (2) | 0.79711 (18) | 0.041 (4)* | 0.318 (5) |
C52 | 0.3289 (3) | 0.2435 (2) | 0.85958 (16) | 0.064 (11)* | 0.318 (5) |
C53 | 0.1938 (3) | 0.2275 (2) | 0.85337 (16) | 0.043 (10)* | 0.318 (5) |
C54 | 0.2129 (3) | 0.1187 (3) | 0.88439 (14) | 0.088 (13)* | 0.318 (5) |
C55 | 0.3605 (4) | 0.0678 (2) | 0.90975 (12) | 0.077 (17)* | 0.318 (5) |
C56 | 0.4232 (4) | −0.0167 (2) | 0.89494 (13) | 0.039 (4)* | 0.318 (5) |
C57 | 0.5608 (3) | −0.0279 (2) | 0.86437 (15) | 0.024 (2)* | 0.318 (5) |
C58 | 0.6298 (3) | 0.0464 (2) | 0.84973 (16) | 0.020 (2)* | 0.318 (5) |
C59 | 0.5638 (3) | 0.1342 (3) | 0.86517 (16) | 0.020 (3)* | 0.318 (5) |
C60 | 0.4322 (3) | 0.1452 (2) | 0.89434 (13) | 0.025 (3)* | 0.318 (5) |
C1 | 0.1986 (4) | 0.1093 (3) | 0.88109 (9) | 0.009 (5)* | 0.151 (4) |
C2 | 0.1454 (3) | 0.0587 (3) | 0.84416 (10) | 0.025 (5)* | 0.151 (4) |
C3 | 0.0443 (3) | 0.1156 (2) | 0.77080 (11) | 0.033 (6)* | 0.151 (4) |
C4 | 0.0016 (3) | 0.2208 (3) | 0.73723 (11) | 0.030 (5)* | 0.151 (4) |
C5 | 0.0576 (3) | 0.2738 (3) | 0.77568 (11) | 0.044 (7)* | 0.151 (4) |
C6 | 0.1541 (3) | 0.2192 (3) | 0.84623 (10) | 0.029 (6)* | 0.151 (4) |
C7 | 0.2736 (4) | 0.2547 (3) | 0.85252 (10) | 0.037 (6)* | 0.151 (4) |
C8 | 0.3933 (4) | 0.1666 (3) | 0.89152 (9) | 0.036 (6)* | 0.151 (4) |
C9 | 0.3468 (4) | 0.0769 (3) | 0.90915 (8) | 0.09 (3)* | 0.151 (4) |
C10 | 0.4343 (4) | −0.0050 (3) | 0.89920 (7) | 0.023 (6)* | 0.151 (4) |
C11 | 0.3786 (3) | −0.0587 (2) | 0.86118 (8) | 0.016 (5)* | 0.151 (4) |
C12 | 0.2369 (3) | −0.0273 (2) | 0.83405 (9) | 0.017 (4)* | 0.151 (4) |
C13 | 0.1931 (3) | −0.0235 (2) | 0.75446 (10) | 0.007 (4)* | 0.151 (4) |
C14 | 0.0733 (3) | 0.0649 (2) | 0.71521 (11) | 0.025 (5)* | 0.151 (4) |
C15 | 0.0574 (3) | 0.1214 (2) | 0.62856 (11) | 0.045 (7)* | 0.151 (4) |
C16 | 0.0121 (2) | 0.2315 (2) | 0.59328 (11) | 0.010 (4)* | 0.151 (4) |
C17 | −0.0151 (3) | 0.2803 (2) | 0.64634 (11) | 0.020 (7)* | 0.151 (4) |
C18 | 0.0309 (3) | 0.3703 (2) | 0.62798 (12) | 0.034 (6)* | 0.151 (4) |
C19 | 0.0759 (3) | 0.3658 (2) | 0.70853 (12) | 0.063 (9)* | 0.151 (4) |
C20 | 0.1902 (3) | 0.3998 (3) | 0.71412 (12) | 0.054 (10)* | 0.151 (4) |
C21 | 0.2913 (3) | 0.3430 (3) | 0.78776 (11) | 0.035 (6)* | 0.151 (4) |
C22 | 0.4287 (3) | 0.3471 (3) | 0.75945 (11) | 0.029 (6)* | 0.151 (4) |
C23 | 0.5430 (3) | 0.2628 (3) | 0.79704 (10) | 0.021 (6)* | 0.151 (4) |
C24 | 0.5249 (3) | 0.1708 (3) | 0.86404 (9) | 0.033 (6)* | 0.151 (4) |
C25 | 0.6162 (3) | 0.0850 (3) | 0.85389 (8) | 0.021 (5)* | 0.151 (4) |
C26 | 0.5720 (3) | −0.0008 (3) | 0.87115 (7) | 0.029 (5)* | 0.151 (4) |
C27 | 0.6014 (3) | −0.0515 (2) | 0.81563 (7) | 0.055 (9)* | 0.151 (4) |
C28 | 0.4820 (3) | −0.0873 (2) | 0.80959 (8) | 0.036 (9)* | 0.151 (4) |
C29 | 0.4394 (3) | −0.0838 (2) | 0.73304 (8) | 0.21 (5)* | 0.151 (4) |
C30 | 0.2917 (3) | −0.0513 (2) | 0.70497 (9) | 0.056 (13)* | 0.151 (4) |
C31 | 0.2756 (3) | 0.00829 (18) | 0.61385 (9) | 0.042 (7)* | 0.151 (4) |
C32 | 0.1615 (2) | 0.09255 (18) | 0.57664 (10) | 0.013 (6)* | 0.151 (4) |
C33 | 0.1791 (2) | 0.18466 (17) | 0.50955 (9) | 0.022 (5)* | 0.151 (4) |
C34 | 0.0872 (2) | 0.27046 (18) | 0.51955 (10) | 0.016 (5)* | 0.151 (4) |
C35 | 0.1318 (2) | 0.35653 (18) | 0.50225 (10) | 0.017 (4)* | 0.151 (4) |
C36 | 0.1026 (3) | 0.4075 (2) | 0.55769 (11) | 0.054 (8)* | 0.151 (4) |
C37 | 0.2228 (3) | 0.4427 (2) | 0.56398 (11) | 0.019 (5)* | 0.151 (4) |
C38 | 0.2652 (3) | 0.4387 (2) | 0.64014 (12) | 0.14 (3)* | 0.151 (4) |
C39 | 0.4125 (3) | 0.4064 (2) | 0.66833 (12) | 0.062 (15)* | 0.151 (4) |
C40 | 0.6462 (3) | 0.2340 (3) | 0.74484 (10) | 0.038 (6)* | 0.151 (4) |
C41 | 0.6912 (3) | 0.1243 (3) | 0.78009 (8) | 0.025 (5)* | 0.151 (4) |
C42 | 0.7193 (3) | 0.0754 (2) | 0.72699 (8) | 0.019 (8)* | 0.151 (4) |
C43 | 0.6731 (3) | −0.0142 (2) | 0.74533 (7) | 0.047 (8)* | 0.151 (4) |
C44 | 0.6283 (3) | −0.01044 (19) | 0.66521 (7) | 0.056 (8)* | 0.151 (4) |
C45 | 0.5141 (3) | −0.04447 (18) | 0.65948 (8) | 0.060 (11)* | 0.151 (4) |
C46 | 0.4130 (2) | 0.01255 (16) | 0.58568 (8) | 0.045 (8)* | 0.151 (4) |
C47 | 0.4306 (2) | 0.10123 (15) | 0.52103 (7) | 0.049 (8)* | 0.151 (4) |
C48 | 0.3108 (2) | 0.18922 (15) | 0.48225 (8) | 0.031 (5)* | 0.151 (4) |
C49 | 0.3577 (2) | 0.27881 (15) | 0.46457 (8) | 0.016 (6)* | 0.151 (4) |
C50 | 0.2700 (2) | 0.36083 (17) | 0.47412 (9) | 0.024 (6)* | 0.151 (4) |
C51 | 0.3262 (2) | 0.41393 (18) | 0.51223 (10) | 0.014 (4)* | 0.151 (4) |
C52 | 0.4675 (2) | 0.3831 (2) | 0.53943 (10) | 0.010 (4)* | 0.151 (4) |
C53 | 0.5113 (3) | 0.3792 (2) | 0.61893 (11) | 0.004 (4)* | 0.151 (4) |
C54 | 0.6308 (3) | 0.2906 (2) | 0.65818 (10) | 0.028 (5)* | 0.151 (4) |
C55 | 0.6604 (2) | 0.2400 (2) | 0.60243 (9) | 0.023 (6)* | 0.151 (4) |
C56 | 0.7032 (2) | 0.1347 (2) | 0.63615 (8) | 0.033 (7)* | 0.151 (4) |
C57 | 0.6473 (2) | 0.08173 (18) | 0.59773 (7) | 0.043 (8)* | 0.151 (4) |
C58 | 0.5503 (2) | 0.13687 (16) | 0.52705 (7) | 0.025 (5)* | 0.151 (4) |
C59 | 0.5061 (2) | 0.24649 (16) | 0.49239 (7) | 0.017 (6)* | 0.151 (4) |
C60 | 0.5592 (2) | 0.29735 (19) | 0.52897 (9) | 0.032 (7)* | 0.151 (4) |
C121 | 0.3984 (6) | 0.3698 (4) | 0.1832 (3) | 0.0592 (13) | |
H121 | 0.4296 | 0.3193 | 0.1627 | 0.071* | |
C122 | 0.47818 (14) | 0.36753 (10) | 0.24887 (7) | 0.0558 (12) | |
H122 | 0.5652 | 0.3179 | 0.2719 | 0.067* | |
C123 | 0.42704 (17) | 0.43904 (12) | 0.27898 (8) | 0.0529 (12) | |
H123 | 0.4786 | 0.4379 | 0.3244 | 0.063* | |
C124 | 0.30324 (17) | 0.51213 (11) | 0.24513 (9) | 0.0534 (12) | |
H124 | 0.2716 | 0.5617 | 0.2665 | 0.064* | |
C125 | 0.22436 (15) | 0.51506 (11) | 0.18104 (9) | 0.0551 (12) | |
H125 | 0.1366 | 0.5642 | 0.1594 | 0.066* | |
C126 | 0.27583 (13) | 0.44404 (10) | 0.14817 (8) | 0.0548 (12) | |
H126 | 0.2255 | 0.4473 | 0.1013 | 0.066* | |
C127 | 0.27499 (15) | 0.49713 (12) | −0.10876 (7) | 0.0450 (10) | |
H127 | 0.2803 | 0.5599 | −0.1525 | 0.054* | |
C128 | 0.39530 (13) | 0.42312 (10) | −0.06497 (7) | 0.0413 (10) | |
H128 | 0.4840 | 0.4356 | −0.0769 | 0.050* | |
C129 | 0.38590 (13) | 0.32946 (10) | −0.00286 (8) | 0.0393 (10) | |
H129 | 0.4689 | 0.2784 | 0.0267 | 0.047* | |
C130 | 0.25837 (13) | 0.31015 (12) | 0.01606 (9) | 0.0424 (10) | |
H130 | 0.2533 | 0.2460 | 0.0575 | 0.051* | |
C131 | 0.13578 (13) | 0.38649 (14) | −0.02669 (9) | 0.0443 (10) | |
H131 | 0.0471 | 0.3746 | −0.0134 | 0.053* | |
C132 | 0.14432 (14) | 0.47846 (13) | −0.08777 (8) | 0.0461 (11) | |
H132 | 0.0611 | 0.5300 | −0.1162 | 0.055* | |
C133 | 0.88564 (11) | 0.24327 (13) | 0.11118 (9) | 0.0533 (12) | |
H133 | 0.8828 | 0.2674 | 0.1535 | 0.064* | |
C134 | 0.77689 (12) | 0.28503 (11) | 0.04678 (8) | 0.0541 (12) | |
H134 | 0.6992 | 0.3383 | 0.0452 | 0.065* | |
C135 | 0.78178 (13) | 0.24915 (11) | −0.01495 (9) | 0.0516 (12) | |
H135 | 0.7065 | 0.2770 | −0.0577 | 0.062* | |
C136 | 0.89606 (15) | 0.17284 (13) | −0.01446 (10) | 0.0554 (13) | |
H136 | 0.9010 | 0.1480 | −0.0565 | 0.066* | |
C137 | 1.00708 (14) | 0.13266 (14) | 0.05217 (11) | 0.0601 (14) | |
H137 | 1.0878 | 0.0818 | 0.0531 | 0.072* | |
C138 | 0.99850 (12) | 0.16513 (14) | 0.11157 (11) | 0.0538 (13) | |
H138 | 1.0712 | 0.1346 | 0.1561 | 0.065* | |
C139 | 1.0848 (5) | 0.2162 (8) | 0.3110 (5) | 0.049 (2)* | 0.50 |
H139 | 1.1693 | 0.2030 | 0.2859 | 0.059* | 0.50 |
C140 | 1.0169 (9) | 0.3148 (6) | 0.2987 (4) | 0.047 (2)* | 0.50 |
H140 | 1.0549 | 0.3690 | 0.2653 | 0.056* | 0.50 |
C141 | 0.8933 (9) | 0.3341 (4) | 0.3354 (5) | 0.048 (2)* | 0.50 |
H141 | 0.8469 | 0.4015 | 0.3270 | 0.058* | 0.50 |
C142 | 0.8376 (5) | 0.2548 (8) | 0.3843 (5) | 0.045 (2)* | 0.50 |
H142 | 0.7532 | 0.2680 | 0.4093 | 0.054* | 0.50 |
C143 | 0.9056 (10) | 0.1562 (6) | 0.3965 (4) | 0.048 (2)* | 0.50 |
H143 | 0.8675 | 0.1020 | 0.4299 | 0.058* | 0.50 |
C144 | 1.0291 (10) | 0.1369 (4) | 0.3599 (6) | 0.054 (2)* | 0.50 |
H144 | 1.0756 | 0.0695 | 0.3682 | 0.065* | 0.50 |
C145 | 0.9390 (11) | 0.3415 (3) | 0.3167 (5) | 0.049 (2)* | 0.50 |
H145 | 0.9275 | 0.4126 | 0.2940 | 0.059* | 0.50 |
C146 | 1.0528 (8) | 0.2795 (8) | 0.2987 (4) | 0.052 (2)* | 0.50 |
H146 | 1.1191 | 0.3081 | 0.2636 | 0.062* | 0.50 |
C147 | 1.0696 (6) | 0.1755 (7) | 0.3319 (5) | 0.0409 (19)* | 0.50 |
H147 | 1.1474 | 0.1331 | 0.3196 | 0.049* | 0.50 |
C148 | 0.9725 (11) | 0.1335 (3) | 0.3832 (5) | 0.048 (2)* | 0.50 |
H148 | 0.9840 | 0.0625 | 0.4059 | 0.058* | 0.50 |
C149 | 0.8587 (8) | 0.1956 (8) | 0.4012 (4) | 0.049 (2)* | 0.50 |
H149 | 0.7923 | 0.1669 | 0.4362 | 0.058* | 0.50 |
C150 | 0.8419 (7) | 0.2996 (7) | 0.3680 (5) | 0.055 (3)* | 0.50 |
H150 | 0.7641 | 0.3420 | 0.3803 | 0.067* | 0.50 |
Atomic displacement parameters (Å2) top | U11 | U22 | U33 | U12 | U13 | U23 |
C121 | 0.071 (3) | 0.064 (3) | 0.052 (3) | −0.016 (3) | 0.004 (2) | −0.036 (3) |
C122 | 0.065 (3) | 0.056 (3) | 0.040 (2) | −0.022 (2) | −0.005 (2) | −0.011 (2) |
C123 | 0.079 (3) | 0.056 (3) | 0.036 (2) | −0.044 (3) | 0.005 (2) | −0.016 (2) |
C124 | 0.071 (3) | 0.056 (3) | 0.048 (3) | −0.035 (2) | 0.017 (2) | −0.026 (2) |
C125 | 0.050 (3) | 0.053 (3) | 0.065 (3) | −0.021 (2) | 0.006 (2) | −0.024 (2) |
C126 | 0.059 (3) | 0.061 (3) | 0.050 (3) | −0.020 (2) | −0.004 (2) | −0.027 (2) |
C127 | 0.051 (3) | 0.036 (2) | 0.044 (2) | −0.0136 (19) | 0.0038 (19) | −0.0128 (19) |
C128 | 0.045 (2) | 0.042 (2) | 0.041 (2) | −0.0143 (18) | 0.0065 (18) | −0.0208 (19) |
C129 | 0.040 (2) | 0.038 (2) | 0.037 (2) | −0.0010 (17) | −0.0062 (17) | −0.0185 (18) |
C130 | 0.054 (2) | 0.039 (2) | 0.032 (2) | −0.0170 (19) | −0.0002 (18) | −0.0110 (18) |
C131 | 0.039 (2) | 0.052 (3) | 0.044 (2) | −0.0147 (19) | 0.0016 (18) | −0.022 (2) |
C132 | 0.040 (2) | 0.045 (2) | 0.043 (2) | −0.0015 (18) | −0.0027 (18) | −0.014 (2) |
C133 | 0.050 (3) | 0.041 (2) | 0.063 (3) | −0.017 (2) | −0.004 (2) | −0.013 (2) |
C134 | 0.046 (3) | 0.039 (2) | 0.063 (3) | −0.0060 (19) | −0.007 (2) | −0.011 (2) |
C135 | 0.042 (2) | 0.052 (3) | 0.048 (3) | −0.015 (2) | −0.0004 (19) | −0.007 (2) |
C136 | 0.054 (3) | 0.061 (3) | 0.046 (3) | −0.025 (2) | 0.022 (2) | −0.014 (2) |
C137 | 0.037 (2) | 0.052 (3) | 0.063 (3) | −0.009 (2) | 0.017 (2) | 0.000 (2) |
C138 | 0.040 (2) | 0.051 (3) | 0.052 (3) | −0.019 (2) | 0.000 (2) | 0.000 (2) |
Geometric parameters (Å, º) top
C1—C2 | 1.3870 | C37—C51 | 1.4526 |
C1—C6 | 1.4503 | C38—C39 | 1.4483 |
C1—C9 | 1.4564 | C39—C53 | 1.3857 |
C2—C3 | 1.4496 | C40—C54 | 1.3837 |
C2—C12 | 1.4522 | C40—C41 | 1.4470 |
C3—C4 | 1.3873 | C41—C42 | 1.3916 |
C3—C14 | 1.4511 | C42—C43 | 1.4469 |
C4—C17 | 1.4513 | C42—C56 | 1.4501 |
C4—C5 | 1.4526 | C43—C44 | 1.4578 |
C5—C6 | 1.3897 | C44—C45 | 1.3865 |
C5—C19 | 1.4475 | C44—C57 | 1.4536 |
C6—C7 | 1.4503 | C45—C46 | 1.4544 |
C7—C21 | 1.3917 | C46—C47 | 1.3946 |
C7—C8 | 1.4536 | C47—C58 | 1.4517 |
C8—C24 | 1.3906 | C47—C48 | 1.4531 |
C8—C9 | 1.4528 | C48—C49 | 1.4529 |
C9—C10 | 1.3872 | C49—C50 | 1.3859 |
C10—C26 | 1.4501 | C49—C59 | 1.4575 |
C10—C11 | 1.4534 | C50—C51 | 1.4504 |
C11—C12 | 1.3938 | C51—C52 | 1.3906 |
C11—C28 | 1.4491 | C52—C53 | 1.4429 |
C12—C13 | 1.4458 | C52—C60 | 1.4532 |
C13—C30 | 1.3887 | C53—C54 | 1.4567 |
C13—C14 | 1.4578 | C54—C55 | 1.4520 |
C14—C15 | 1.3830 | C55—C56 | 1.3902 |
C15—C16 | 1.4523 | C55—C60 | 1.4510 |
C15—C32 | 1.4585 | C56—C57 | 1.4505 |
C16—C17 | 1.3901 | C57—C58 | 1.3943 |
C16—C34 | 1.4517 | C58—C59 | 1.4465 |
C17—C18 | 1.4510 | C59—C60 | 1.3864 |
C18—C36 | 1.3845 | C1—C2 | 1.3870 |
C18—C19 | 1.4614 | C1—C6 | 1.4503 |
C19—C20 | 1.3859 | C1—C9 | 1.4564 |
C20—C21 | 1.4523 | C2—C3 | 1.4496 |
C20—C38 | 1.4540 | C2—C12 | 1.4522 |
C21—C22 | 1.4488 | C3—C4 | 1.3873 |
C22—C23 | 1.3899 | C3—C14 | 1.4511 |
C22—C39 | 1.4543 | C4—C17 | 1.4513 |
C23—C24 | 1.4460 | C4—C5 | 1.4526 |
C23—C40 | 1.4574 | C5—C6 | 1.3897 |
C24—C25 | 1.4486 | C5—C19 | 1.4475 |
C25—C26 | 1.3866 | C6—C7 | 1.4503 |
C25—C41 | 1.4526 | C7—C21 | 1.3918 |
C26—C27 | 1.4508 | C7—C8 | 1.4536 |
C27—C43 | 1.3852 | C8—C24 | 1.3906 |
C27—C28 | 1.4521 | C8—C9 | 1.4528 |
C28—C29 | 1.3928 | C9—C10 | 1.3872 |
C29—C45 | 1.4477 | C10—C26 | 1.4500 |
C29—C30 | 1.4519 | C10—C11 | 1.4534 |
C30—C31 | 1.4548 | C11—C12 | 1.3938 |
C31—C32 | 1.3883 | C11—C28 | 1.4491 |
C31—C46 | 1.4477 | C12—C13 | 1.4458 |
C32—C33 | 1.4457 | C13—C30 | 1.3887 |
C33—C48 | 1.3908 | C13—C14 | 1.4578 |
C33—C34 | 1.4509 | C14—C15 | 1.3830 |
C34—C35 | 1.3924 | C15—C16 | 1.4523 |
C35—C36 | 1.4522 | C15—C32 | 1.4585 |
C35—C50 | 1.4560 | C16—C17 | 1.3901 |
C36—C37 | 1.4543 | C16—C34 | 1.4517 |
C37—C38 | 1.3823 | C17—C18 | 1.4510 |
C37—C51 | 1.4526 | C18—C36 | 1.3845 |
C38—C39 | 1.4483 | C18—C19 | 1.4614 |
C39—C53 | 1.3856 | C19—C20 | 1.3859 |
C40—C54 | 1.3837 | C20—C21 | 1.4523 |
C40—C41 | 1.4470 | C20—C38 | 1.4540 |
C41—C42 | 1.3916 | C21—C22 | 1.4487 |
C42—C43 | 1.4469 | C22—C23 | 1.3899 |
C42—C56 | 1.4501 | C22—C39 | 1.4543 |
C43—C44 | 1.4577 | C23—C24 | 1.4460 |
C44—C45 | 1.3865 | C23—C40 | 1.4574 |
C44—C57 | 1.4536 | C24—C25 | 1.4486 |
C45—C46 | 1.4544 | C25—C26 | 1.3866 |
C46—C47 | 1.3946 | C25—C41 | 1.4526 |
C47—C58 | 1.4517 | C26—C27 | 1.4508 |
C47—C48 | 1.4531 | C27—C43 | 1.3852 |
C48—C49 | 1.4529 | C27—C28 | 1.4521 |
C49—C50 | 1.3859 | C28—C29 | 1.3928 |
C49—C59 | 1.4575 | C29—C45 | 1.4477 |
C50—C51 | 1.4504 | C29—C30 | 1.4519 |
C51—C52 | 1.3905 | C30—C31 | 1.4548 |
C52—C53 | 1.4429 | C31—C32 | 1.3883 |
C52—C60 | 1.4532 | C31—C46 | 1.4477 |
C53—C54 | 1.4568 | C32—C33 | 1.4457 |
C54—C55 | 1.4520 | C33—C48 | 1.3907 |
C55—C56 | 1.3902 | C33—C34 | 1.4509 |
C55—C60 | 1.4510 | C34—C35 | 1.3924 |
C56—C57 | 1.4505 | C35—C36 | 1.4522 |
C57—C58 | 1.3943 | C35—C50 | 1.4559 |
C58—C59 | 1.4465 | C36—C37 | 1.4543 |
C59—C60 | 1.3864 | C37—C38 | 1.3824 |
C1—C2 | 1.3870 | C37—C51 | 1.4526 |
C1—C6 | 1.4503 | C38—C39 | 1.4483 |
C1—C9 | 1.4564 | C39—C53 | 1.3857 |
C2—C3 | 1.4496 | C40—C54 | 1.3837 |
C2—C12 | 1.4522 | C40—C41 | 1.4470 |
C3—C4 | 1.3873 | C41—C42 | 1.3916 |
C3—C14 | 1.4511 | C42—C43 | 1.4469 |
C4—C17 | 1.4513 | C42—C56 | 1.4501 |
C4—C5 | 1.4526 | C43—C44 | 1.4577 |
C5—C6 | 1.3898 | C44—C45 | 1.3866 |
C5—C19 | 1.4475 | C44—C57 | 1.4536 |
C6—C7 | 1.4503 | C45—C46 | 1.4544 |
C7—C21 | 1.3917 | C46—C47 | 1.3946 |
C7—C8 | 1.4536 | C47—C58 | 1.4517 |
C8—C24 | 1.3906 | C47—C48 | 1.4531 |
C8—C9 | 1.4528 | C48—C49 | 1.4529 |
C9—C10 | 1.3872 | C49—C50 | 1.3859 |
C10—C26 | 1.4501 | C49—C59 | 1.4575 |
C10—C11 | 1.4534 | C50—C51 | 1.4504 |
C11—C12 | 1.3938 | C51—C52 | 1.3905 |
C11—C28 | 1.4491 | C52—C53 | 1.4429 |
C12—C13 | 1.4458 | C52—C60 | 1.4532 |
C13—C30 | 1.3887 | C53—C54 | 1.4568 |
C13—C14 | 1.4578 | C54—C55 | 1.4520 |
C14—C15 | 1.3830 | C55—C56 | 1.3902 |
C15—C16 | 1.4523 | C55—C60 | 1.4510 |
C15—C32 | 1.4584 | C56—C57 | 1.4505 |
C16—C17 | 1.3901 | C57—C58 | 1.3943 |
C16—C34 | 1.4517 | C58—C59 | 1.4464 |
C17—C18 | 1.4510 | C59—C60 | 1.3864 |
C18—C36 | 1.3845 | C1—C2 | 1.3870 |
C18—C19 | 1.4614 | C1—C6 | 1.4503 |
C19—C20 | 1.3859 | C1—C9 | 1.4563 |
C20—C21 | 1.4523 | C2—C3 | 1.4496 |
C20—C38 | 1.4540 | C2—C12 | 1.4522 |
C21—C22 | 1.4488 | C3—C4 | 1.3873 |
C22—C23 | 1.3899 | C3—C14 | 1.4510 |
C22—C39 | 1.4543 | C4—C17 | 1.4513 |
C23—C24 | 1.4460 | C4—C5 | 1.4526 |
C23—C40 | 1.4574 | C5—C6 | 1.3897 |
C24—C25 | 1.4485 | C5—C19 | 1.4475 |
C25—C26 | 1.3866 | C6—C7 | 1.4504 |
C25—C41 | 1.4525 | C7—C21 | 1.3917 |
C26—C27 | 1.4508 | C7—C8 | 1.4536 |
C27—C43 | 1.3852 | C8—C24 | 1.3906 |
C27—C28 | 1.4521 | C8—C9 | 1.4528 |
C28—C29 | 1.3928 | C9—C10 | 1.3872 |
C29—C45 | 1.4477 | C10—C26 | 1.4501 |
C29—C30 | 1.4519 | C10—C11 | 1.4534 |
C30—C31 | 1.4548 | C11—C12 | 1.3939 |
C31—C32 | 1.3883 | C11—C28 | 1.4492 |
C31—C46 | 1.4478 | C12—C13 | 1.4458 |
C32—C33 | 1.4457 | C13—C30 | 1.3887 |
C33—C48 | 1.3908 | C13—C14 | 1.4578 |
C33—C34 | 1.4509 | C14—C15 | 1.3830 |
C34—C35 | 1.3924 | C15—C16 | 1.4523 |
C35—C36 | 1.4522 | C15—C32 | 1.4585 |
C35—C50 | 1.4560 | C16—C17 | 1.3901 |
C36—C37 | 1.4543 | C16—C34 | 1.4517 |
C37—C38 | 1.3824 | C17—C18 | 1.4510 |
C37—C51 | 1.4526 | C18—C36 | 1.3845 |
C38—C39 | 1.4483 | C18—C19 | 1.4614 |
C39—C53 | 1.3857 | C19—C20 | 1.3859 |
C40—C54 | 1.3837 | C20—C21 | 1.4523 |
C40—C41 | 1.4470 | C20—C38 | 1.4540 |
C41—C42 | 1.3916 | C21—C22 | 1.4488 |
C42—C43 | 1.4469 | C22—C23 | 1.3899 |
C42—C56 | 1.4501 | C22—C39 | 1.4543 |
C43—C44 | 1.4578 | C23—C24 | 1.4460 |
C44—C45 | 1.3865 | C23—C40 | 1.4574 |
C44—C57 | 1.4536 | C24—C25 | 1.4486 |
C45—C46 | 1.4544 | C25—C26 | 1.3866 |
C46—C47 | 1.3946 | C25—C41 | 1.4525 |
C47—C58 | 1.4517 | C26—C27 | 1.4508 |
C47—C48 | 1.4531 | C27—C43 | 1.3852 |
C48—C49 | 1.4529 | C27—C28 | 1.4521 |
C49—C50 | 1.3859 | C28—C29 | 1.3928 |
C49—C59 | 1.4575 | C29—C45 | 1.4477 |
C50—C51 | 1.4504 | C29—C30 | 1.4519 |
C51—C52 | 1.3905 | C30—C31 | 1.4548 |
C52—C53 | 1.4429 | C31—C32 | 1.3883 |
C52—C60 | 1.4532 | C31—C46 | 1.4478 |
C53—C54 | 1.4568 | C32—C33 | 1.4457 |
C54—C55 | 1.4520 | C33—C48 | 1.3908 |
C55—C56 | 1.3902 | C33—C34 | 1.4509 |
C55—C60 | 1.4510 | C34—C35 | 1.3924 |
C56—C57 | 1.4505 | C35—C36 | 1.4522 |
C57—C58 | 1.3943 | C35—C50 | 1.4560 |
C58—C59 | 1.4465 | C36—C37 | 1.4543 |
C59—C60 | 1.3864 | C37—C38 | 1.3824 |
C1—C2 | 1.3870 | C37—C51 | 1.4526 |
C1—C6 | 1.4503 | C38—C39 | 1.4483 |
C1—C9 | 1.4564 | C39—C53 | 1.3857 |
C2—C3 | 1.4496 | C40—C54 | 1.3836 |
C2—C12 | 1.4522 | C40—C41 | 1.4470 |
C3—C4 | 1.3873 | C41—C42 | 1.3916 |
C3—C14 | 1.4510 | C42—C43 | 1.4469 |
C4—C17 | 1.4513 | C42—C56 | 1.4501 |
C4—C5 | 1.4526 | C43—C44 | 1.4577 |
C5—C6 | 1.3897 | C44—C45 | 1.3866 |
C5—C19 | 1.4475 | C44—C57 | 1.4536 |
C6—C7 | 1.4503 | C45—C46 | 1.4544 |
C7—C21 | 1.3917 | C46—C47 | 1.3946 |
C7—C8 | 1.4536 | C47—C58 | 1.4517 |
C8—C24 | 1.3906 | C47—C48 | 1.4531 |
C8—C9 | 1.4528 | C48—C49 | 1.4529 |
C9—C10 | 1.3872 | C49—C50 | 1.3859 |
C10—C26 | 1.4501 | C49—C59 | 1.4575 |
C10—C11 | 1.4534 | C50—C51 | 1.4504 |
C11—C12 | 1.3938 | C51—C52 | 1.3905 |
C11—C28 | 1.4491 | C52—C53 | 1.4429 |
C12—C13 | 1.4458 | C52—C60 | 1.4532 |
C13—C30 | 1.3887 | C53—C54 | 1.4568 |
C13—C14 | 1.4578 | C54—C55 | 1.4520 |
C14—C15 | 1.3830 | C55—C56 | 1.3902 |
C15—C16 | 1.4523 | C55—C60 | 1.4511 |
C15—C32 | 1.4584 | C56—C57 | 1.4505 |
C16—C17 | 1.3901 | C57—C58 | 1.3943 |
C16—C34 | 1.4517 | C58—C59 | 1.4465 |
C17—C18 | 1.4511 | C59—C60 | 1.3864 |
C18—C36 | 1.3845 | C121—C126 | 1.369 (5) |
C18—C19 | 1.4614 | C121—C122 | 1.400 (5) |
C19—C20 | 1.3859 | C122—C123 | 1.3688 |
C20—C21 | 1.4523 | C123—C124 | 1.3682 |
C20—C38 | 1.4540 | C124—C125 | 1.3671 |
C21—C22 | 1.4488 | C125—C126 | 1.3975 |
C22—C23 | 1.3899 | C127—C128 | 1.3811 |
C22—C39 | 1.4543 | C127—C132 | 1.4083 |
C23—C24 | 1.4460 | C128—C129 | 1.4015 |
C23—C40 | 1.4574 | C129—C130 | 1.3762 |
C24—C25 | 1.4486 | C130—C131 | 1.4049 |
C25—C26 | 1.3866 | C131—C132 | 1.3746 |
C25—C41 | 1.4526 | C133—C138 | 1.3978 |
C26—C27 | 1.4509 | C133—C134 | 1.4001 |
C27—C43 | 1.3852 | C134—C135 | 1.3910 |
C27—C28 | 1.4521 | C135—C136 | 1.3884 |
C28—C29 | 1.3928 | C136—C137 | 1.4434 |
C29—C45 | 1.4477 | C137—C138 | 1.3141 |
C29—C30 | 1.4519 | C139—C140 | 1.3900 |
C30—C31 | 1.4548 | C139—C144 | 1.3900 |
C31—C32 | 1.3883 | C140—C141 | 1.3900 |
C31—C46 | 1.4478 | C141—C142 | 1.3900 |
C32—C33 | 1.4457 | C142—C143 | 1.3900 |
C33—C48 | 1.3908 | C143—C144 | 1.3900 |
C33—C34 | 1.4509 | C145—C146 | 1.3900 |
C34—C35 | 1.3924 | C145—C150 | 1.3900 |
C35—C36 | 1.4523 | C146—C147 | 1.3900 |
C35—C50 | 1.4560 | C147—C148 | 1.3900 |
C36—C37 | 1.4543 | C148—C149 | 1.3900 |
C37—C38 | 1.3824 | C149—C150 | 1.3900 |
| | | |
C2—C1—C6 | 120.2 | C18—C36—C35 | 120.0 |
C2—C1—C9 | 120.1 | C18—C36—C37 | 119.9 |
C6—C1—C9 | 107.5 | C35—C36—C37 | 108.0 |
C1—C2—C3 | 120.1 | C38—C37—C51 | 119.9 |
C1—C2—C12 | 120.2 | C38—C37—C36 | 119.9 |
C3—C2—C12 | 108.1 | C51—C37—C36 | 108.2 |
C4—C3—C2 | 119.9 | C37—C38—C39 | 120.3 |
C4—C3—C14 | 120.1 | C37—C38—C20 | 120.5 |
C2—C3—C14 | 107.9 | C39—C38—C20 | 107.7 |
C3—C4—C17 | 120.0 | C53—C39—C38 | 119.9 |
C3—C4—C5 | 120.1 | C53—C39—C22 | 120.0 |
C17—C4—C5 | 108.2 | C38—C39—C22 | 108.2 |
C6—C5—C19 | 120.3 | C54—C40—C41 | 120.1 |
C6—C5—C4 | 120.0 | C54—C40—C23 | 120.1 |
C19—C5—C4 | 107.8 | C41—C40—C23 | 107.9 |
C5—C6—C1 | 119.8 | C42—C41—C40 | 120.2 |
C5—C6—C7 | 119.8 | C42—C41—C25 | 119.9 |
C1—C6—C7 | 108.4 | C40—C41—C25 | 108.1 |
C21—C7—C6 | 119.9 | C41—C42—C43 | 119.8 |
C21—C7—C8 | 119.8 | C41—C42—C56 | 119.8 |
C6—C7—C8 | 108.1 | C43—C42—C56 | 108.2 |
C24—C8—C9 | 120.1 | C27—C43—C42 | 120.2 |
C24—C8—C7 | 120.0 | C27—C43—C44 | 120.0 |
C9—C8—C7 | 107.6 | C42—C43—C44 | 107.8 |
C10—C9—C8 | 119.9 | C45—C44—C57 | 120.2 |
C10—C9—C1 | 119.8 | C45—C44—C43 | 119.9 |
C8—C9—C1 | 108.4 | C57—C44—C43 | 108.0 |
C9—C10—C26 | 119.9 | C44—C45—C29 | 120.0 |
C9—C10—C11 | 120.2 | C44—C45—C46 | 119.7 |
C26—C10—C11 | 108.1 | C29—C45—C46 | 108.3 |
C12—C11—C28 | 120.0 | C47—C46—C31 | 120.0 |
C12—C11—C10 | 119.9 | C47—C46—C45 | 120.2 |
C28—C11—C10 | 107.8 | C31—C46—C45 | 107.8 |
C11—C12—C13 | 119.9 | C46—C47—C58 | 120.1 |
C11—C12—C2 | 119.8 | C46—C47—C48 | 119.8 |
C13—C12—C2 | 108.2 | C58—C47—C48 | 108.1 |
C30—C13—C12 | 120.2 | C33—C48—C49 | 120.5 |
C30—C13—C14 | 120.1 | C33—C48—C47 | 120.0 |
C12—C13—C14 | 107.9 | C49—C48—C47 | 107.5 |
C15—C14—C3 | 120.0 | C50—C49—C48 | 119.8 |
C15—C14—C13 | 120.1 | C50—C49—C59 | 120.0 |
C3—C14—C13 | 108.0 | C48—C49—C59 | 108.5 |
C14—C15—C16 | 119.9 | C49—C50—C51 | 119.8 |
C14—C15—C32 | 119.8 | C49—C50—C35 | 119.8 |
C16—C15—C32 | 108.0 | C51—C50—C35 | 108.3 |
C17—C16—C34 | 119.8 | C52—C51—C50 | 120.5 |
C17—C16—C15 | 120.2 | C52—C51—C37 | 119.7 |
C34—C16—C15 | 107.8 | C50—C51—C37 | 107.8 |
C16—C17—C18 | 120.1 | C51—C52—C53 | 120.2 |
C16—C17—C4 | 119.7 | C51—C52—C60 | 119.5 |
C18—C17—C4 | 108.2 | C53—C52—C60 | 108.2 |
C36—C18—C17 | 120.1 | C39—C53—C52 | 120.0 |
C36—C18—C19 | 120.2 | C39—C53—C54 | 120.0 |
C17—C18—C19 | 107.5 | C52—C53—C54 | 107.9 |
C20—C19—C5 | 120.1 | C40—C54—C55 | 120.0 |
C20—C19—C18 | 119.7 | C40—C54—C53 | 120.0 |
C5—C19—C18 | 108.3 | C55—C54—C53 | 108.1 |
C19—C20—C21 | 119.8 | C56—C55—C60 | 120.1 |
C19—C20—C38 | 119.9 | C56—C55—C54 | 120.0 |
C21—C20—C38 | 108.3 | C60—C55—C54 | 107.7 |
C7—C21—C22 | 120.1 | C55—C56—C42 | 119.9 |
C7—C21—C20 | 120.2 | C55—C56—C57 | 120.0 |
C22—C21—C20 | 107.8 | C42—C56—C57 | 108.2 |
C23—C22—C21 | 120.0 | C58—C57—C56 | 119.8 |
C23—C22—C39 | 120.1 | C58—C57—C44 | 120.3 |
C21—C22—C39 | 108.1 | C56—C57—C44 | 107.8 |
C22—C23—C24 | 120.1 | C57—C58—C59 | 119.9 |
C22—C23—C40 | 119.8 | C57—C58—C47 | 119.5 |
C24—C23—C40 | 107.8 | C59—C58—C47 | 108.5 |
C8—C24—C23 | 120.0 | C60—C59—C58 | 120.5 |
C8—C24—C25 | 119.9 | C60—C59—C49 | 120.0 |
C23—C24—C25 | 108.3 | C58—C59—C49 | 107.4 |
C26—C25—C24 | 120.0 | C59—C60—C55 | 119.7 |
C26—C25—C41 | 120.0 | C59—C60—C52 | 120.2 |
C24—C25—C41 | 107.9 | C55—C60—C52 | 108.1 |
C25—C26—C10 | 120.3 | C2—C1—C6 | 120.2 |
C25—C26—C27 | 119.9 | C2—C1—C9 | 120.1 |
C10—C26—C27 | 107.9 | C6—C1—C9 | 107.5 |
C43—C27—C26 | 120.1 | C1—C2—C3 | 120.1 |
C43—C27—C28 | 120.0 | C1—C2—C12 | 120.2 |
C26—C27—C28 | 108.0 | C3—C2—C12 | 108.1 |
C29—C28—C11 | 119.9 | C4—C3—C2 | 119.9 |
C29—C28—C27 | 119.9 | C4—C3—C14 | 120.1 |
C11—C28—C27 | 108.1 | C2—C3—C14 | 107.9 |
C28—C29—C45 | 120.1 | C3—C4—C17 | 120.0 |
C28—C29—C30 | 120.0 | C3—C4—C5 | 120.1 |
C45—C29—C30 | 107.8 | C17—C4—C5 | 108.2 |
C13—C30—C29 | 119.9 | C6—C5—C19 | 120.3 |
C13—C30—C31 | 119.9 | C6—C5—C4 | 120.0 |
C29—C30—C31 | 108.0 | C19—C5—C4 | 107.8 |
C32—C31—C46 | 120.0 | C5—C6—C1 | 119.8 |
C32—C31—C30 | 119.9 | C5—C6—C7 | 119.8 |
C46—C31—C30 | 108.1 | C1—C6—C7 | 108.4 |
C31—C32—C33 | 120.2 | C21—C7—C6 | 119.9 |
C31—C32—C15 | 120.2 | C21—C7—C8 | 119.8 |
C33—C32—C15 | 107.8 | C6—C7—C8 | 108.1 |
C48—C33—C32 | 120.0 | C24—C8—C9 | 120.1 |
C48—C33—C34 | 119.8 | C24—C8—C7 | 120.0 |
C32—C33—C34 | 108.3 | C9—C8—C7 | 107.6 |
C35—C34—C33 | 119.7 | C10—C9—C8 | 119.9 |
C35—C34—C16 | 119.9 | C10—C9—C1 | 119.8 |
C33—C34—C16 | 108.1 | C8—C9—C1 | 108.4 |
C34—C35—C36 | 120.0 | C9—C10—C26 | 119.9 |
C34—C35—C50 | 120.3 | C9—C10—C11 | 120.2 |
C36—C35—C50 | 107.8 | C26—C10—C11 | 108.1 |
C18—C36—C35 | 120.0 | C12—C11—C28 | 120.0 |
C18—C36—C37 | 119.9 | C12—C11—C10 | 119.9 |
C35—C36—C37 | 108.0 | C28—C11—C10 | 107.8 |
C38—C37—C51 | 119.9 | C11—C12—C13 | 119.9 |
C38—C37—C36 | 119.9 | C11—C12—C2 | 119.8 |
C51—C37—C36 | 108.2 | C13—C12—C2 | 108.2 |
C37—C38—C39 | 120.3 | C30—C13—C12 | 120.2 |
C37—C38—C20 | 120.5 | C30—C13—C14 | 120.1 |
C39—C38—C20 | 107.7 | C12—C13—C14 | 107.9 |
C53—C39—C38 | 119.9 | C15—C14—C3 | 120.0 |
C53—C39—C22 | 120.0 | C15—C14—C13 | 120.1 |
C38—C39—C22 | 108.2 | C3—C14—C13 | 108.0 |
C54—C40—C41 | 120.1 | C14—C15—C16 | 119.9 |
C54—C40—C23 | 120.1 | C14—C15—C32 | 119.8 |
C41—C40—C23 | 107.9 | C16—C15—C32 | 108.0 |
C42—C41—C40 | 120.2 | C17—C16—C34 | 119.8 |
C42—C41—C25 | 119.9 | C17—C16—C15 | 120.2 |
C40—C41—C25 | 108.1 | C34—C16—C15 | 107.8 |
C41—C42—C43 | 119.8 | C16—C17—C18 | 120.1 |
C41—C42—C56 | 119.8 | C16—C17—C4 | 119.7 |
C43—C42—C56 | 108.2 | C18—C17—C4 | 108.2 |
C27—C43—C42 | 120.2 | C36—C18—C17 | 120.1 |
C27—C43—C44 | 120.0 | C36—C18—C19 | 120.2 |
C42—C43—C44 | 107.8 | C17—C18—C19 | 107.5 |
C45—C44—C57 | 120.2 | C20—C19—C5 | 120.1 |
C45—C44—C43 | 119.9 | C20—C19—C18 | 119.7 |
C57—C44—C43 | 108.0 | C5—C19—C18 | 108.3 |
C44—C45—C29 | 120.0 | C19—C20—C21 | 119.8 |
C44—C45—C46 | 119.7 | C19—C20—C38 | 119.9 |
C29—C45—C46 | 108.3 | C21—C20—C38 | 108.3 |
C47—C46—C31 | 120.0 | C7—C21—C22 | 120.1 |
C47—C46—C45 | 120.2 | C7—C21—C20 | 120.2 |
C31—C46—C45 | 107.8 | C22—C21—C20 | 107.8 |
C46—C47—C58 | 120.1 | C23—C22—C21 | 120.0 |
C46—C47—C48 | 119.8 | C23—C22—C39 | 120.1 |
C58—C47—C48 | 108.1 | C21—C22—C39 | 108.1 |
C33—C48—C49 | 120.5 | C22—C23—C24 | 120.1 |
C33—C48—C47 | 120.0 | C22—C23—C40 | 119.8 |
C49—C48—C47 | 107.5 | C24—C23—C40 | 107.8 |
C50—C49—C48 | 119.8 | C8—C24—C23 | 120.0 |
C50—C49—C59 | 120.0 | C8—C24—C25 | 119.9 |
C48—C49—C59 | 108.5 | C23—C24—C25 | 108.3 |
C49—C50—C51 | 119.8 | C26—C25—C24 | 120.0 |
C49—C50—C35 | 119.8 | C26—C25—C41 | 120.0 |
C51—C50—C35 | 108.3 | C24—C25—C41 | 107.9 |
C52—C51—C50 | 120.5 | C25—C26—C10 | 120.3 |
C52—C51—C37 | 119.7 | C25—C26—C27 | 119.9 |
C50—C51—C37 | 107.8 | C10—C26—C27 | 107.9 |
C51—C52—C53 | 120.2 | C43—C27—C26 | 120.1 |
C51—C52—C60 | 119.5 | C43—C27—C28 | 120.0 |
C53—C52—C60 | 108.2 | C26—C27—C28 | 108.0 |
C39—C53—C52 | 120.0 | C29—C28—C11 | 119.9 |
C39—C53—C54 | 120.0 | C29—C28—C27 | 119.9 |
C52—C53—C54 | 107.9 | C11—C28—C27 | 108.1 |
C40—C54—C55 | 120.0 | C28—C29—C45 | 120.1 |
C40—C54—C53 | 120.0 | C28—C29—C30 | 120.0 |
C55—C54—C53 | 108.1 | C45—C29—C30 | 107.8 |
C56—C55—C60 | 120.1 | C13—C30—C29 | 119.9 |
C56—C55—C54 | 120.0 | C13—C30—C31 | 119.9 |
C60—C55—C54 | 107.7 | C29—C30—C31 | 108.0 |
C55—C56—C42 | 119.9 | C32—C31—C46 | 120.0 |
C55—C56—C57 | 120.0 | C32—C31—C30 | 119.9 |
C42—C56—C57 | 108.2 | C46—C31—C30 | 108.1 |
C58—C57—C56 | 119.8 | C31—C32—C33 | 120.2 |
C58—C57—C44 | 120.3 | C31—C32—C15 | 120.2 |
C56—C57—C44 | 107.8 | C33—C32—C15 | 107.8 |
C57—C58—C59 | 119.9 | C48—C33—C32 | 120.0 |
C57—C58—C47 | 119.5 | C48—C33—C34 | 119.8 |
C59—C58—C47 | 108.5 | C32—C33—C34 | 108.3 |
C60—C59—C58 | 120.5 | C35—C34—C33 | 119.7 |
C60—C59—C49 | 120.0 | C35—C34—C16 | 119.9 |
C58—C59—C49 | 107.4 | C33—C34—C16 | 108.1 |
C59—C60—C55 | 119.7 | C34—C35—C36 | 120.0 |
C59—C60—C52 | 120.2 | C34—C35—C50 | 120.3 |
C55—C60—C52 | 108.1 | C36—C35—C50 | 107.8 |
C2—C1—C6 | 120.2 | C18—C36—C35 | 120.0 |
C2—C1—C9 | 120.1 | C18—C36—C37 | 119.9 |
C6—C1—C9 | 107.5 | C35—C36—C37 | 108.0 |
C1—C2—C3 | 120.1 | C38—C37—C51 | 119.9 |
C1—C2—C12 | 120.2 | C38—C37—C36 | 119.9 |
C3—C2—C12 | 108.1 | C51—C37—C36 | 108.2 |
C4—C3—C2 | 119.9 | C37—C38—C39 | 120.3 |
C4—C3—C14 | 120.1 | C37—C38—C20 | 120.5 |
C2—C3—C14 | 107.9 | C39—C38—C20 | 107.7 |
C3—C4—C17 | 120.0 | C53—C39—C38 | 119.9 |
C3—C4—C5 | 120.1 | C53—C39—C22 | 120.0 |
C17—C4—C5 | 108.2 | C38—C39—C22 | 108.2 |
C6—C5—C19 | 120.3 | C54—C40—C41 | 120.1 |
C6—C5—C4 | 120.0 | C54—C40—C23 | 120.1 |
C19—C5—C4 | 107.8 | C41—C40—C23 | 107.9 |
C5—C6—C1 | 119.8 | C42—C41—C40 | 120.2 |
C5—C6—C7 | 119.8 | C42—C41—C25 | 119.9 |
C1—C6—C7 | 108.4 | C40—C41—C25 | 108.1 |
C21—C7—C6 | 119.9 | C41—C42—C43 | 119.8 |
C21—C7—C8 | 119.8 | C41—C42—C56 | 119.8 |
C6—C7—C8 | 108.1 | C43—C42—C56 | 108.2 |
C24—C8—C9 | 120.1 | C27—C43—C42 | 120.2 |
C24—C8—C7 | 120.0 | C27—C43—C44 | 120.0 |
C9—C8—C7 | 107.6 | C42—C43—C44 | 107.8 |
C10—C9—C8 | 119.9 | C45—C44—C57 | 120.2 |
C10—C9—C1 | 119.8 | C45—C44—C43 | 119.9 |
C8—C9—C1 | 108.4 | C57—C44—C43 | 108.0 |
C9—C10—C26 | 119.9 | C44—C45—C29 | 120.0 |
C9—C10—C11 | 120.2 | C44—C45—C46 | 119.7 |
C26—C10—C11 | 108.1 | C29—C45—C46 | 108.3 |
C12—C11—C28 | 120.0 | C47—C46—C31 | 120.0 |
C12—C11—C10 | 119.9 | C47—C46—C45 | 120.2 |
C28—C11—C10 | 107.8 | C31—C46—C45 | 107.8 |
C11—C12—C13 | 119.9 | C46—C47—C58 | 120.1 |
C11—C12—C2 | 119.8 | C46—C47—C48 | 119.8 |
C13—C12—C2 | 108.2 | C58—C47—C48 | 108.1 |
C30—C13—C12 | 120.2 | C33—C48—C49 | 120.5 |
C30—C13—C14 | 120.1 | C33—C48—C47 | 120.0 |
C12—C13—C14 | 107.9 | C49—C48—C47 | 107.5 |
C15—C14—C3 | 120.0 | C50—C49—C48 | 119.8 |
C15—C14—C13 | 120.1 | C50—C49—C59 | 120.0 |
C3—C14—C13 | 108.0 | C48—C49—C59 | 108.5 |
C14—C15—C16 | 119.9 | C49—C50—C51 | 119.8 |
C14—C15—C32 | 119.8 | C49—C50—C35 | 119.8 |
C16—C15—C32 | 108.0 | C51—C50—C35 | 108.3 |
C17—C16—C34 | 119.8 | C52—C51—C50 | 120.5 |
C17—C16—C15 | 120.2 | C52—C51—C37 | 119.7 |
C34—C16—C15 | 107.8 | C50—C51—C37 | 107.8 |
C16—C17—C18 | 120.1 | C51—C52—C53 | 120.2 |
C16—C17—C4 | 119.7 | C51—C52—C60 | 119.5 |
C18—C17—C4 | 108.2 | C53—C52—C60 | 108.2 |
C36—C18—C17 | 120.1 | C39—C53—C52 | 120.0 |
C36—C18—C19 | 120.2 | C39—C53—C54 | 120.0 |
C17—C18—C19 | 107.5 | C52—C53—C54 | 107.9 |
C20—C19—C5 | 120.1 | C40—C54—C55 | 120.0 |
C20—C19—C18 | 119.7 | C40—C54—C53 | 120.0 |
C5—C19—C18 | 108.3 | C55—C54—C53 | 108.1 |
C19—C20—C21 | 119.8 | C56—C55—C60 | 120.1 |
C19—C20—C38 | 119.9 | C56—C55—C54 | 120.0 |
C21—C20—C38 | 108.3 | C60—C55—C54 | 107.7 |
C7—C21—C22 | 120.1 | C55—C56—C42 | 119.9 |
C7—C21—C20 | 120.2 | C55—C56—C57 | 120.0 |
C22—C21—C20 | 107.8 | C42—C56—C57 | 108.2 |
C23—C22—C21 | 120.0 | C58—C57—C56 | 119.8 |
C23—C22—C39 | 120.1 | C58—C57—C44 | 120.3 |
C21—C22—C39 | 108.1 | C56—C57—C44 | 107.8 |
C22—C23—C24 | 120.1 | C57—C58—C59 | 119.9 |
C22—C23—C40 | 119.8 | C57—C58—C47 | 119.5 |
C24—C23—C40 | 107.8 | C59—C58—C47 | 108.5 |
C8—C24—C23 | 120.0 | C60—C59—C58 | 120.5 |
C8—C24—C25 | 119.9 | C60—C59—C49 | 120.0 |
C23—C24—C25 | 108.3 | C58—C59—C49 | 107.4 |
C26—C25—C24 | 120.0 | C59—C60—C55 | 119.7 |
C26—C25—C41 | 120.0 | C59—C60—C52 | 120.2 |
C24—C25—C41 | 107.9 | C55—C60—C52 | 108.1 |
C25—C26—C10 | 120.3 | C2—C1—C6 | 120.2 |
C25—C26—C27 | 119.9 | C2—C1—C9 | 120.1 |
C10—C26—C27 | 107.9 | C6—C1—C9 | 107.5 |
C43—C27—C26 | 120.1 | C1—C2—C3 | 120.1 |
C43—C27—C28 | 120.0 | C1—C2—C12 | 120.2 |
C26—C27—C28 | 108.0 | C3—C2—C12 | 108.1 |
C29—C28—C11 | 119.9 | C4—C3—C2 | 119.9 |
C29—C28—C27 | 119.9 | C4—C3—C14 | 120.1 |
C11—C28—C27 | 108.1 | C2—C3—C14 | 107.9 |
C28—C29—C45 | 120.1 | C3—C4—C17 | 120.0 |
C28—C29—C30 | 120.0 | C3—C4—C5 | 120.1 |
C45—C29—C30 | 107.8 | C17—C4—C5 | 108.2 |
C13—C30—C29 | 119.9 | C6—C5—C19 | 120.3 |
C13—C30—C31 | 119.9 | C6—C5—C4 | 120.0 |
C29—C30—C31 | 108.0 | C19—C5—C4 | 107.8 |
C32—C31—C46 | 120.0 | C5—C6—C1 | 119.8 |
C32—C31—C30 | 119.9 | C5—C6—C7 | 119.8 |
C46—C31—C30 | 108.1 | C1—C6—C7 | 108.4 |
C31—C32—C33 | 120.2 | C21—C7—C6 | 119.9 |
C31—C32—C15 | 120.2 | C21—C7—C8 | 119.8 |
C33—C32—C15 | 107.8 | C6—C7—C8 | 108.1 |
C48—C33—C32 | 120.0 | C24—C8—C9 | 120.1 |
C48—C33—C34 | 119.8 | C24—C8—C7 | 120.0 |
C32—C33—C34 | 108.3 | C9—C8—C7 | 107.6 |
C35—C34—C33 | 119.7 | C10—C9—C8 | 119.9 |
C35—C34—C16 | 119.9 | C10—C9—C1 | 119.8 |
C33—C34—C16 | 108.1 | C8—C9—C1 | 108.4 |
C34—C35—C36 | 120.0 | C9—C10—C26 | 119.9 |
C34—C35—C50 | 120.3 | C9—C10—C11 | 120.2 |
C36—C35—C50 | 107.8 | C26—C10—C11 | 108.1 |
C18—C36—C35 | 120.0 | C12—C11—C28 | 120.0 |
C18—C36—C37 | 119.9 | C12—C11—C10 | 119.9 |
C35—C36—C37 | 108.0 | C28—C11—C10 | 107.8 |
C38—C37—C51 | 119.9 | C11—C12—C13 | 119.9 |
C38—C37—C36 | 119.9 | C11—C12—C2 | 119.8 |
C51—C37—C36 | 108.2 | C13—C12—C2 | 108.2 |
C37—C38—C39 | 120.3 | C30—C13—C12 | 120.2 |
C37—C38—C20 | 120.5 | C30—C13—C14 | 120.1 |
C39—C38—C20 | 107.7 | C12—C13—C14 | 107.9 |
C53—C39—C38 | 119.9 | C15—C14—C3 | 120.0 |
C53—C39—C22 | 120.0 | C15—C14—C13 | 120.1 |
C38—C39—C22 | 108.2 | C3—C14—C13 | 108.0 |
C54—C40—C41 | 120.1 | C14—C15—C16 | 119.9 |
C54—C40—C23 | 120.1 | C14—C15—C32 | 119.8 |
C41—C40—C23 | 107.9 | C16—C15—C32 | 108.0 |
C42—C41—C40 | 120.2 | C17—C16—C34 | 119.8 |
C42—C41—C25 | 119.9 | C17—C16—C15 | 120.2 |
C40—C41—C25 | 108.1 | C34—C16—C15 | 107.8 |
C41—C42—C43 | 119.8 | C16—C17—C18 | 120.1 |
C41—C42—C56 | 119.8 | C16—C17—C4 | 119.7 |
C43—C42—C56 | 108.2 | C18—C17—C4 | 108.2 |
C27—C43—C42 | 120.2 | C36—C18—C17 | 120.1 |
C27—C43—C44 | 120.0 | C36—C18—C19 | 120.2 |
C42—C43—C44 | 107.8 | C17—C18—C19 | 107.5 |
C45—C44—C57 | 120.2 | C20—C19—C5 | 120.1 |
C45—C44—C43 | 119.9 | C20—C19—C18 | 119.7 |
C57—C44—C43 | 108.0 | C5—C19—C18 | 108.3 |
C44—C45—C29 | 120.0 | C19—C20—C21 | 119.8 |
C44—C45—C46 | 119.7 | C19—C20—C38 | 119.9 |
C29—C45—C46 | 108.3 | C21—C20—C38 | 108.3 |
C47—C46—C31 | 120.0 | C7—C21—C22 | 120.1 |
C47—C46—C45 | 120.2 | C7—C21—C20 | 120.2 |
C31—C46—C45 | 107.8 | C22—C21—C20 | 107.8 |
C46—C47—C58 | 120.1 | C23—C22—C21 | 120.0 |
C46—C47—C48 | 119.8 | C23—C22—C39 | 120.1 |
C58—C47—C48 | 108.1 | C21—C22—C39 | 108.1 |
C33—C48—C49 | 120.5 | C22—C23—C24 | 120.1 |
C33—C48—C47 | 120.0 | C22—C23—C40 | 119.8 |
C49—C48—C47 | 107.5 | C24—C23—C40 | 107.8 |
C50—C49—C48 | 119.8 | C8—C24—C23 | 120.0 |
C50—C49—C59 | 120.0 | C8—C24—C25 | 119.9 |
C48—C49—C59 | 108.5 | C23—C24—C25 | 108.3 |
C49—C50—C51 | 119.8 | C26—C25—C24 | 120.0 |
C49—C50—C35 | 119.8 | C26—C25—C41 | 120.0 |
C51—C50—C35 | 108.3 | C24—C25—C41 | 107.9 |
C52—C51—C50 | 120.5 | C25—C26—C10 | 120.3 |
C52—C51—C37 | 119.7 | C25—C26—C27 | 119.9 |
C50—C51—C37 | 107.8 | C10—C26—C27 | 107.9 |
C51—C52—C53 | 120.2 | C43—C27—C26 | 120.1 |
C51—C52—C60 | 119.5 | C43—C27—C28 | 120.0 |
C53—C52—C60 | 108.2 | C26—C27—C28 | 108.0 |
C39—C53—C52 | 120.0 | C29—C28—C11 | 119.9 |
C39—C53—C54 | 120.0 | C29—C28—C27 | 119.9 |
C52—C53—C54 | 107.9 | C11—C28—C27 | 108.1 |
C40—C54—C55 | 120.0 | C28—C29—C45 | 120.1 |
C40—C54—C53 | 120.0 | C28—C29—C30 | 120.0 |
C55—C54—C53 | 108.1 | C45—C29—C30 | 107.8 |
C56—C55—C60 | 120.1 | C13—C30—C29 | 119.9 |
C56—C55—C54 | 120.0 | C13—C30—C31 | 119.9 |
C60—C55—C54 | 107.7 | C29—C30—C31 | 108.0 |
C55—C56—C42 | 119.9 | C32—C31—C46 | 120.0 |
C55—C56—C57 | 120.0 | C32—C31—C30 | 119.9 |
C42—C56—C57 | 108.2 | C46—C31—C30 | 108.1 |
C58—C57—C56 | 119.8 | C31—C32—C33 | 120.2 |
C58—C57—C44 | 120.3 | C31—C32—C15 | 120.2 |
C56—C57—C44 | 107.8 | C33—C32—C15 | 107.8 |
C57—C58—C59 | 119.9 | C48—C33—C32 | 120.0 |
C57—C58—C47 | 119.5 | C48—C33—C34 | 119.8 |
C59—C58—C47 | 108.5 | C32—C33—C34 | 108.3 |
C60—C59—C58 | 120.5 | C35—C34—C33 | 119.7 |
C60—C59—C49 | 120.0 | C35—C34—C16 | 119.9 |
C58—C59—C49 | 107.4 | C33—C34—C16 | 108.1 |
C59—C60—C55 | 119.7 | C34—C35—C36 | 120.0 |
C59—C60—C52 | 120.2 | C34—C35—C50 | 120.3 |
C55—C60—C52 | 108.1 | C36—C35—C50 | 107.8 |
C2—C1—C6 | 120.2 | C18—C36—C35 | 120.0 |
C2—C1—C9 | 120.1 | C18—C36—C37 | 119.9 |
C6—C1—C9 | 107.5 | C35—C36—C37 | 108.0 |
C1—C2—C3 | 120.1 | C38—C37—C51 | 119.9 |
C1—C2—C12 | 120.2 | C38—C37—C36 | 119.9 |
C3—C2—C12 | 108.1 | C51—C37—C36 | 108.2 |
C4—C3—C2 | 119.9 | C37—C38—C39 | 120.3 |
C4—C3—C14 | 120.1 | C37—C38—C20 | 120.5 |
C2—C3—C14 | 107.9 | C39—C38—C20 | 107.7 |
C3—C4—C17 | 120.0 | C53—C39—C38 | 119.9 |
C3—C4—C5 | 120.1 | C53—C39—C22 | 120.0 |
C17—C4—C5 | 108.2 | C38—C39—C22 | 108.2 |
C6—C5—C19 | 120.3 | C54—C40—C41 | 120.1 |
C6—C5—C4 | 120.0 | C54—C40—C23 | 120.1 |
C19—C5—C4 | 107.8 | C41—C40—C23 | 107.9 |
C5—C6—C1 | 119.8 | C42—C41—C40 | 120.2 |
C5—C6—C7 | 119.8 | C42—C41—C25 | 119.9 |
C1—C6—C7 | 108.4 | C40—C41—C25 | 108.1 |
C21—C7—C6 | 119.9 | C41—C42—C43 | 119.8 |
C21—C7—C8 | 119.8 | C41—C42—C56 | 119.8 |
C6—C7—C8 | 108.1 | C43—C42—C56 | 108.2 |
C24—C8—C9 | 120.1 | C27—C43—C42 | 120.2 |
C24—C8—C7 | 120.0 | C27—C43—C44 | 120.0 |
C9—C8—C7 | 107.6 | C42—C43—C44 | 107.8 |
C10—C9—C8 | 119.9 | C45—C44—C57 | 120.2 |
C10—C9—C1 | 119.8 | C45—C44—C43 | 119.9 |
C8—C9—C1 | 108.4 | C57—C44—C43 | 108.0 |
C9—C10—C26 | 119.9 | C44—C45—C29 | 120.0 |
C9—C10—C11 | 120.2 | C44—C45—C46 | 119.7 |
C26—C10—C11 | 108.1 | C29—C45—C46 | 108.3 |
C12—C11—C28 | 120.0 | C47—C46—C31 | 120.0 |
C12—C11—C10 | 119.9 | C47—C46—C45 | 120.2 |
C28—C11—C10 | 107.9 | C31—C46—C45 | 107.8 |
C11—C12—C13 | 119.9 | C46—C47—C58 | 120.1 |
C11—C12—C2 | 119.8 | C46—C47—C48 | 119.8 |
C13—C12—C2 | 108.2 | C58—C47—C48 | 108.1 |
C30—C13—C12 | 120.2 | C33—C48—C49 | 120.5 |
C30—C13—C14 | 120.1 | C33—C48—C47 | 120.0 |
C12—C13—C14 | 107.9 | C49—C48—C47 | 107.5 |
C15—C14—C3 | 120.0 | C50—C49—C48 | 119.8 |
C15—C14—C13 | 120.1 | C50—C49—C59 | 120.0 |
C3—C14—C13 | 108.0 | C48—C49—C59 | 108.5 |
C14—C15—C16 | 119.9 | C49—C50—C51 | 119.8 |
C14—C15—C32 | 119.8 | C49—C50—C35 | 119.8 |
C16—C15—C32 | 108.0 | C51—C50—C35 | 108.3 |
C17—C16—C34 | 119.8 | C52—C51—C50 | 120.5 |
C17—C16—C15 | 120.2 | C52—C51—C37 | 119.7 |
C34—C16—C15 | 107.8 | C50—C51—C37 | 107.8 |
C16—C17—C18 | 120.1 | C51—C52—C53 | 120.2 |
C16—C17—C4 | 119.7 | C51—C52—C60 | 119.5 |
C18—C17—C4 | 108.2 | C53—C52—C60 | 108.2 |
C36—C18—C17 | 120.1 | C39—C53—C52 | 120.0 |
C36—C18—C19 | 120.2 | C39—C53—C54 | 120.0 |
C17—C18—C19 | 107.5 | C52—C53—C54 | 107.9 |
C20—C19—C5 | 120.1 | C40—C54—C55 | 120.0 |
C20—C19—C18 | 119.7 | C40—C54—C53 | 120.0 |
C5—C19—C18 | 108.3 | C55—C54—C53 | 108.1 |
C19—C20—C21 | 119.8 | C56—C55—C60 | 120.1 |
C19—C20—C38 | 119.9 | C56—C55—C54 | 120.0 |
C21—C20—C38 | 108.3 | C60—C55—C54 | 107.7 |
C7—C21—C22 | 120.1 | C55—C56—C42 | 119.9 |
C7—C21—C20 | 120.2 | C55—C56—C57 | 120.0 |
C22—C21—C20 | 107.8 | C42—C56—C57 | 108.2 |
C23—C22—C21 | 120.0 | C58—C57—C56 | 119.8 |
C23—C22—C39 | 120.1 | C58—C57—C44 | 120.3 |
C21—C22—C39 | 108.1 | C56—C57—C44 | 107.8 |
C22—C23—C24 | 120.1 | C57—C58—C59 | 119.9 |
C22—C23—C40 | 119.8 | C57—C58—C47 | 119.5 |
C24—C23—C40 | 107.8 | C59—C58—C47 | 108.5 |
C8—C24—C23 | 120.0 | C60—C59—C58 | 120.5 |
C8—C24—C25 | 119.9 | C60—C59—C49 | 120.0 |
C23—C24—C25 | 108.3 | C58—C59—C49 | 107.4 |
C26—C25—C24 | 120.0 | C59—C60—C55 | 119.7 |
C26—C25—C41 | 120.0 | C59—C60—C52 | 120.2 |
C24—C25—C41 | 107.9 | C55—C60—C52 | 108.1 |
C25—C26—C10 | 120.3 | C126—C121—C122 | 120.6 (4) |
C25—C26—C27 | 119.9 | C123—C122—C121 | 118.0 (2) |
C10—C26—C27 | 107.9 | C124—C123—C122 | 121.4 |
C43—C27—C26 | 120.1 | C125—C124—C123 | 121.1 |
C43—C27—C28 | 120.0 | C124—C125—C126 | 118.4 |
C26—C27—C28 | 108.0 | C121—C126—C125 | 120.3 (2) |
C29—C28—C11 | 119.9 | C128—C127—C132 | 119.2 |
C29—C28—C27 | 119.9 | C127—C128—C129 | 119.7 |
C11—C28—C27 | 108.1 | C130—C129—C128 | 121.1 |
C28—C29—C45 | 120.1 | C129—C130—C131 | 119.2 |
C28—C29—C30 | 120.0 | C132—C131—C130 | 119.9 |
C45—C29—C30 | 107.8 | C131—C132—C127 | 120.8 |
C13—C30—C29 | 119.9 | C138—C133—C134 | 118.3 |
C13—C30—C31 | 119.9 | C135—C134—C133 | 120.5 |
C29—C30—C31 | 108.0 | C136—C135—C134 | 120.4 |
C32—C31—C46 | 120.0 | C135—C136—C137 | 117.6 |
C32—C31—C30 | 119.9 | C138—C137—C136 | 121.2 |
C46—C31—C30 | 108.1 | C137—C138—C133 | 122.0 |
C31—C32—C33 | 120.2 | C140—C139—C144 | 120.0 |
C31—C32—C15 | 120.2 | C141—C140—C139 | 120.0 |
C33—C32—C15 | 107.8 | C140—C141—C142 | 120.0 |
C48—C33—C32 | 120.0 | C143—C142—C141 | 120.0 |
C48—C33—C34 | 119.8 | C144—C143—C142 | 120.0 |
C32—C33—C34 | 108.3 | C143—C144—C139 | 120.0 |
C35—C34—C33 | 119.7 | C146—C145—C150 | 120.0 |
C35—C34—C16 | 119.9 | C145—C146—C147 | 120.0 |
C33—C34—C16 | 108.1 | C146—C147—C148 | 120.0 |
C34—C35—C36 | 120.0 | C149—C148—C147 | 120.0 |
C34—C35—C50 | 120.3 | C148—C149—C150 | 120.0 |
C36—C35—C50 | 107.8 | C149—C150—C145 | 120.0 |
Crystal data top
C60·4(C6H6) | Z = 4 |
Mr = 1033.03 | F(000) = 2112 |
Triclinic, P1 | Dx = 1.511 Mg m−3 |
a = 9.9217 (13) Å | Mo Kα radiation, λ = 0.71073 Å |
b = 15.044 (2) Å | Cell parameters from 897 reflections |
c = 34.807 (4) Å | θ = 3.5–20.0° |
α = 65.371 (7)° | µ = 0.09 mm−1 |
β = 88.254 (5)° | T = 93 K |
γ = 74.912 (4)° | Block, black |
V = 4541.8 (10) Å3 | 0.32 × 0.28 × 0.24 mm |
Data collection top
Bruker SMART 1000 diffractometer | 16366 reflections with I > 2σ(I) |
Radiation source: normal-focus sealed tube | Rint = 0.044 |
Graphite monochromator | θmax = 30.5°, θmin = 0.7° |
Detector resolution: 8.3 pixels mm-1 | h = −14→14 |
ω scans | k = −19→21 |
60046 measured reflections | l = −49→49 |
26819 independent reflections | |
Refinement top
Refinement on F2 | Secondary atom site location: difference Fourier map |
Least-squares matrix: full | Hydrogen site location: inferred from neighbouring sites |
R[F2 > 2σ(F2)] = 0.053 | H-atom parameters constrained |
wR(F2) = 0.145 | w = 1/[σ2(Fo2) + (0.0761P)2] where P = (Fo2 + 2Fc2)/3 |
S = 0.98 | (Δ/σ)max = 0.040 |
26819 reflections | Δρmax = 0.43 e Å−3 |
1561 parameters | Δρmin = −0.32 e Å−3 |
0 restraints | Extinction correction: omitted 0,0,2; 0,1,0; 0,1,1 |
Primary atom site location: structure-invariant direct methods | |
Special details top
Geometry. All e.s.d.'s (except the e.s.d. in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell e.s.d.'s are taken
into account individually in the estimation of e.s.d.'s in distances, angles
and torsion angles; correlations between e.s.d.'s in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell e.s.d.'s is used for estimating e.s.d.'s involving l.s.
planes. |
Refinement. Refinement of F2 against ALL reflections. The weighted R-factor
wR and goodness of fit S are based on F2, conventional
R-factors R are based on F, with F set to zero for
negative F2. The threshold expression of F2 >
σ(F2) is used only for calculating R-factors(gt) etc.
and is not relevant to the choice of reflections for refinement.
R-factors based on F2 are statistically about twice as large
as those based on F, and R- factors based on ALL data will be
even larger. |
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top | x | y | z | Uiso*/Ueq | Occ. (<1) |
C1 | 0.12675 (15) | 0.37925 (11) | 0.86133 (5) | 0.0252 (3) | |
C2 | 0.25640 (17) | 0.39724 (11) | 0.86254 (5) | 0.0265 (3) | |
C3 | 0.36135 (16) | 0.32858 (12) | 0.89750 (5) | 0.0246 (3) | |
C4 | 0.33224 (15) | 0.24444 (12) | 0.92957 (5) | 0.0231 (3) | |
C5 | 0.19668 (15) | 0.22532 (12) | 0.92825 (5) | 0.0228 (3) | |
C6 | 0.09590 (15) | 0.29143 (12) | 0.89483 (5) | 0.0239 (3) | |
C7 | 0.01283 (14) | 0.25112 (12) | 0.87595 (5) | 0.0241 (3) | |
C8 | −0.00843 (14) | 0.31402 (12) | 0.83048 (5) | 0.0244 (3) | |
C9 | 0.06195 (15) | 0.39312 (11) | 0.82151 (5) | 0.0258 (3) | |
C10 | 0.12999 (15) | 0.42488 (11) | 0.78478 (5) | 0.0260 (3) | |
C11 | 0.26529 (16) | 0.44463 (10) | 0.78591 (5) | 0.0253 (3) | |
C12 | 0.32743 (16) | 0.43091 (11) | 0.82408 (5) | 0.0261 (3) | |
C13 | 0.47599 (16) | 0.38295 (11) | 0.83507 (5) | 0.0259 (3) | |
C14 | 0.49734 (16) | 0.31963 (12) | 0.88065 (5) | 0.0262 (3) | |
C15 | 0.59864 (15) | 0.22728 (12) | 0.89675 (5) | 0.0258 (3) | |
C16 | 0.56863 (15) | 0.13923 (12) | 0.93046 (5) | 0.0244 (3) | |
C17 | 0.43822 (15) | 0.14738 (12) | 0.94654 (4) | 0.0233 (3) | |
C18 | 0.36905 (15) | 0.06773 (12) | 0.95566 (4) | 0.0232 (3) | |
C19 | 0.21906 (15) | 0.11656 (12) | 0.94426 (5) | 0.0244 (3) | |
C20 | 0.14031 (15) | 0.07770 (12) | 0.92621 (5) | 0.0241 (3) | |
C21 | 0.03483 (14) | 0.14653 (12) | 0.89128 (5) | 0.0241 (3) | |
C22 | 0.03624 (14) | 0.10053 (12) | 0.86201 (5) | 0.0248 (3) | |
C23 | 0.01549 (14) | 0.16094 (12) | 0.81855 (5) | 0.0254 (3) | |
C24 | −0.00667 (14) | 0.26959 (12) | 0.80247 (5) | 0.0250 (3) | |
C25 | 0.06422 (14) | 0.30309 (12) | 0.76411 (5) | 0.0242 (3) | |
C26 | 0.13075 (15) | 0.37895 (11) | 0.75548 (5) | 0.0241 (3) | |
C27 | 0.26653 (15) | 0.37001 (11) | 0.73851 (4) | 0.0231 (3) | |
C28 | 0.34947 (16) | 0.41069 (11) | 0.75731 (5) | 0.0248 (3) | |
C29 | 0.49262 (16) | 0.36470 (11) | 0.76794 (5) | 0.0247 (3) | |
C30 | 0.55715 (16) | 0.35063 (12) | 0.80769 (5) | 0.0257 (3) | |
C31 | 0.66329 (14) | 0.25329 (12) | 0.82454 (5) | 0.0245 (3) | |
C32 | 0.68334 (14) | 0.19312 (12) | 0.86796 (5) | 0.0256 (3) | |
C33 | 0.70574 (14) | 0.08445 (12) | 0.88414 (5) | 0.0250 (3) | |
C34 | 0.63527 (14) | 0.05093 (12) | 0.92267 (5) | 0.0248 (3) | |
C35 | 0.56842 (15) | −0.02521 (11) | 0.93128 (5) | 0.0252 (3) | |
C36 | 0.43247 (16) | −0.01652 (11) | 0.94824 (4) | 0.0248 (3) | |
C37 | 0.34943 (16) | −0.05678 (11) | 0.92916 (5) | 0.0250 (3) | |
C38 | 0.20751 (16) | −0.01070 (11) | 0.91843 (5) | 0.0249 (3) | |
C39 | 0.14267 (16) | 0.00338 (12) | 0.87883 (5) | 0.0258 (3) | |
C40 | 0.10097 (15) | 0.12675 (12) | 0.78994 (5) | 0.0257 (3) | |
C41 | 0.13080 (15) | 0.21459 (12) | 0.75640 (5) | 0.0236 (3) | |
C42 | 0.26102 (15) | 0.20629 (12) | 0.74011 (4) | 0.0229 (3) | |
C43 | 0.32994 (15) | 0.28572 (11) | 0.73108 (4) | 0.0221 (3) | |
C44 | 0.47972 (15) | 0.23755 (12) | 0.74232 (4) | 0.0235 (3) | |
C45 | 0.55876 (15) | 0.27635 (12) | 0.76034 (5) | 0.0239 (3) | |
C46 | 0.66437 (14) | 0.20732 (12) | 0.79530 (5) | 0.0232 (3) | |
C47 | 0.68580 (14) | 0.10255 (12) | 0.81073 (5) | 0.0243 (3) | |
C48 | 0.70682 (14) | 0.03988 (11) | 0.85621 (5) | 0.0237 (3) | |
C49 | 0.63654 (15) | −0.03924 (11) | 0.86507 (5) | 0.0263 (3) | |
C50 | 0.56911 (15) | −0.07133 (11) | 0.90186 (5) | 0.0260 (3) | |
C51 | 0.43400 (16) | −0.09075 (10) | 0.90051 (5) | 0.0255 (3) | |
C52 | 0.37137 (17) | −0.07725 (11) | 0.86255 (5) | 0.0259 (3) | |
C53 | 0.22315 (16) | −0.02922 (11) | 0.85153 (5) | 0.0257 (3) | |
C54 | 0.20199 (16) | 0.03420 (12) | 0.80599 (5) | 0.0260 (3) | |
C55 | 0.33792 (16) | 0.02495 (12) | 0.78904 (5) | 0.0244 (3) | |
C56 | 0.36694 (15) | 0.10932 (12) | 0.75690 (5) | 0.0228 (3) | |
C57 | 0.50234 (15) | 0.12836 (12) | 0.75822 (5) | 0.0224 (3) | |
C58 | 0.60302 (15) | 0.06194 (12) | 0.79187 (5) | 0.0234 (3) | |
C59 | 0.57200 (16) | −0.02561 (11) | 0.82523 (5) | 0.0251 (3) | |
C60 | 0.44267 (17) | −0.04403 (11) | 0.82408 (5) | 0.0258 (3) | |
C61 | 0.48750 (16) | 0.23496 (12) | 0.24500 (5) | 0.0262 (3) | |
C62 | 0.52682 (17) | 0.12944 (13) | 0.26308 (5) | 0.0288 (4) | |
C63 | 0.63292 (17) | 0.07297 (13) | 0.29890 (5) | 0.0317 (4) | |
C64 | 0.69481 (15) | 0.12502 (14) | 0.31468 (5) | 0.0329 (4) | |
C65 | 0.65431 (15) | 0.23507 (14) | 0.29578 (5) | 0.0294 (4) | |
C66 | 0.55199 (15) | 0.28922 (12) | 0.26160 (5) | 0.0262 (3) | |
C67 | 0.44571 (16) | 0.37837 (12) | 0.25962 (5) | 0.0268 (3) | |
C68 | 0.31460 (16) | 0.37831 (12) | 0.24185 (5) | 0.0279 (3) | |
C69 | 0.34045 (16) | 0.28981 (12) | 0.23274 (4) | 0.0259 (3) | |
C70 | 0.24059 (17) | 0.23647 (14) | 0.23961 (5) | 0.0317 (4) | |
C71 | 0.28104 (19) | 0.12710 (14) | 0.25875 (5) | 0.0340 (4) | |
C72 | 0.42068 (19) | 0.07444 (13) | 0.27009 (5) | 0.0332 (4) | |
C73 | 0.4621 (2) | −0.01608 (13) | 0.31019 (6) | 0.0360 (4) | |
C74 | 0.59191 (18) | −0.01615 (13) | 0.32775 (6) | 0.0358 (4) | |
C75 | 0.61628 (18) | −0.05019 (12) | 0.37157 (6) | 0.0359 (4) | |
C76 | 0.68123 (15) | 0.00340 (14) | 0.38796 (5) | 0.0354 (4) | |
C77 | 0.72003 (14) | 0.08954 (14) | 0.36014 (5) | 0.0340 (4) | |
C78 | 0.69470 (15) | 0.17749 (15) | 0.36951 (5) | 0.0338 (4) | |
C79 | 0.65347 (16) | 0.26806 (14) | 0.32943 (5) | 0.0320 (4) | |
C80 | 0.55217 (18) | 0.35291 (13) | 0.32742 (6) | 0.0331 (4) | |
C81 | 0.44607 (18) | 0.40940 (12) | 0.29192 (5) | 0.0303 (4) | |
C82 | 0.31480 (19) | 0.44315 (12) | 0.30794 (6) | 0.0342 (4) | |
C83 | 0.18909 (18) | 0.44383 (11) | 0.29053 (6) | 0.0328 (4) | |
C84 | 0.18957 (16) | 0.41088 (12) | 0.25707 (5) | 0.0311 (4) | |
C85 | 0.08406 (15) | 0.35545 (13) | 0.26392 (5) | 0.0316 (4) | |
C86 | 0.10808 (16) | 0.27092 (14) | 0.25555 (5) | 0.0331 (4) | |
C87 | 0.06857 (17) | 0.18199 (14) | 0.28436 (5) | 0.0348 (4) | |
C88 | 0.17432 (19) | 0.09295 (14) | 0.28646 (5) | 0.0341 (4) | |
C89 | 0.2142 (2) | 0.00714 (13) | 0.32445 (6) | 0.0359 (4) | |
C90 | 0.3600 (2) | −0.04871 (12) | 0.33680 (6) | 0.0358 (4) | |
C91 | 0.38553 (19) | −0.08408 (11) | 0.38223 (6) | 0.0334 (4) | |
C92 | 0.51097 (18) | −0.08454 (11) | 0.39937 (5) | 0.0319 (4) | |
C93 | 0.51060 (16) | −0.05162 (12) | 0.43299 (5) | 0.0305 (4) | |
C94 | 0.61627 (15) | 0.00328 (13) | 0.42610 (5) | 0.0313 (4) | |
C95 | 0.59233 (16) | 0.08770 (15) | 0.43464 (5) | 0.0344 (4) | |
C96 | 0.63179 (17) | 0.17700 (15) | 0.40582 (5) | 0.0359 (4) | |
C97 | 0.52601 (18) | 0.26596 (14) | 0.40363 (5) | 0.0346 (4) | |
C98 | 0.4856 (2) | 0.35196 (14) | 0.36575 (6) | 0.0366 (4) | |
C99 | 0.3403 (2) | 0.40737 (12) | 0.35348 (6) | 0.0350 (4) | |
C100 | 0.08323 (17) | 0.40939 (12) | 0.31850 (6) | 0.0344 (4) | |
C101 | 0.01867 (15) | 0.35546 (13) | 0.30212 (6) | 0.0347 (4) | |
C102 | −0.01982 (14) | 0.26952 (13) | 0.32984 (5) | 0.0317 (4) | |
C103 | 0.00590 (15) | 0.18160 (14) | 0.32058 (5) | 0.0334 (4) | |
C104 | 0.04708 (16) | 0.09082 (13) | 0.36067 (5) | 0.0296 (4) | |
C105 | 0.14820 (18) | 0.00650 (13) | 0.36257 (5) | 0.0311 (4) | |
C106 | 0.25454 (17) | −0.04980 (11) | 0.39806 (5) | 0.0289 (4) | |
C107 | 0.25442 (16) | −0.01871 (11) | 0.43021 (5) | 0.0250 (3) | |
C108 | 0.38557 (16) | −0.01910 (12) | 0.44813 (5) | 0.0264 (3) | |
C109 | 0.36026 (16) | 0.06920 (12) | 0.45709 (4) | 0.0243 (3) | |
C110 | 0.46005 (17) | 0.12237 (14) | 0.45042 (5) | 0.0300 (4) | |
C111 | 0.41914 (19) | 0.23135 (14) | 0.43146 (5) | 0.0334 (4) | |
C112 | 0.27977 (18) | 0.28415 (13) | 0.41973 (5) | 0.0314 (4) | |
C113 | 0.2384 (2) | 0.37446 (13) | 0.37990 (6) | 0.0352 (4) | |
C114 | 0.10759 (18) | 0.37550 (12) | 0.36214 (6) | 0.0334 (4) | |
C115 | 0.06723 (16) | 0.28594 (12) | 0.39119 (5) | 0.0293 (4) | |
C116 | 0.00528 (14) | 0.23403 (13) | 0.37529 (5) | 0.0291 (4) | |
C117 | 0.04617 (15) | 0.12401 (12) | 0.39429 (5) | 0.0258 (3) | |
C118 | 0.14839 (15) | 0.07012 (12) | 0.42842 (5) | 0.0236 (3) | |
C119 | 0.21291 (15) | 0.12440 (12) | 0.44486 (5) | 0.0233 (3) | |
C120 | 0.17371 (16) | 0.22962 (12) | 0.42665 (5) | 0.0259 (3) | |
C121 | 0.40774 (17) | 0.37484 (13) | 0.59107 (5) | 0.0300 (4) | |
H12A | 0.4457 | 0.3267 | 0.5799 | 0.036* | |
C122 | 0.47818 (17) | 0.37173 (12) | 0.62569 (5) | 0.0282 (3) | |
H12B | 0.5642 | 0.3215 | 0.6382 | 0.034* | |
C123 | 0.42244 (16) | 0.44227 (12) | 0.64182 (5) | 0.0262 (3) | |
H12C | 0.4712 | 0.4410 | 0.6652 | 0.031* | |
C124 | 0.29597 (16) | 0.51452 (12) | 0.62402 (5) | 0.0270 (3) | |
H12D | 0.2575 | 0.5622 | 0.6354 | 0.032* | |
C125 | 0.22544 (16) | 0.51746 (12) | 0.58960 (5) | 0.0267 (3) | |
H12E | 0.1384 | 0.5669 | 0.5775 | 0.032* | |
C126 | 0.28191 (16) | 0.44830 (12) | 0.57286 (5) | 0.0288 (3) | |
H12F | 0.2345 | 0.4511 | 0.5489 | 0.035* | |
C127 | 0.26836 (15) | 0.49327 (11) | 0.44663 (5) | 0.0235 (3) | |
H12G | 0.2734 | 0.5559 | 0.4244 | 0.028* | |
C128 | 0.39085 (15) | 0.41945 (11) | 0.46856 (5) | 0.0218 (3) | |
H12H | 0.4795 | 0.4318 | 0.4615 | 0.026* | |
C129 | 0.38279 (15) | 0.32776 (11) | 0.50076 (5) | 0.0213 (3) | |
H12I | 0.4662 | 0.2771 | 0.5157 | 0.026* | |
C130 | 0.25311 (15) | 0.30988 (11) | 0.51121 (5) | 0.0221 (3) | |
H13A | 0.2480 | 0.2471 | 0.5332 | 0.026* | |
C131 | 0.13063 (15) | 0.38379 (11) | 0.48945 (5) | 0.0234 (3) | |
H13B | 0.0419 | 0.3717 | 0.4966 | 0.028* | |
C132 | 0.13899 (15) | 0.47537 (11) | 0.45723 (5) | 0.0244 (3) | |
H13C | 0.0556 | 0.5261 | 0.4424 | 0.029* | |
C133 | 0.87258 (15) | 0.24804 (11) | 0.55743 (5) | 0.0252 (3) | |
H13D | 0.8656 | 0.2726 | 0.5787 | 0.030* | |
C134 | 0.76720 (15) | 0.28952 (11) | 0.52459 (5) | 0.0262 (3) | |
H13E | 0.6882 | 0.3427 | 0.5234 | 0.031* | |
C135 | 0.77705 (16) | 0.25344 (12) | 0.49358 (5) | 0.0268 (3) | |
H13F | 0.7046 | 0.2817 | 0.4712 | 0.032* | |
C136 | 0.89276 (16) | 0.17605 (12) | 0.49523 (5) | 0.0277 (3) | |
H13G | 0.8994 | 0.1511 | 0.4741 | 0.033* | |
C137 | 0.99909 (15) | 0.13512 (12) | 0.52799 (5) | 0.0278 (3) | |
H13H | 1.0790 | 0.0829 | 0.5290 | 0.033* | |
C138 | 0.98842 (15) | 0.17048 (11) | 0.55907 (5) | 0.0263 (3) | |
H13I | 1.0603 | 0.1418 | 0.5816 | 0.032* | |
C139 | 0.30247 (17) | 0.51237 (12) | 0.12339 (5) | 0.0281 (3) | |
H13J | 0.2716 | 0.5625 | 0.1340 | 0.034* | |
C140 | 0.22223 (16) | 0.51405 (12) | 0.09097 (5) | 0.0286 (3) | |
H14A | 0.1360 | 0.5650 | 0.0795 | 0.034* | |
C141 | 0.26834 (17) | 0.44108 (13) | 0.07539 (5) | 0.0310 (4) | |
H14B | 0.2149 | 0.4429 | 0.0528 | 0.037* | |
C142 | 0.39244 (17) | 0.36565 (13) | 0.09290 (5) | 0.0310 (4) | |
H14C | 0.4228 | 0.3150 | 0.0826 | 0.037* | |
C143 | 0.47269 (17) | 0.36355 (12) | 0.12533 (5) | 0.0286 (3) | |
H14D | 0.5579 | 0.3118 | 0.1372 | 0.034* | |
C144 | 0.42738 (17) | 0.43770 (12) | 0.14024 (5) | 0.0272 (3) | |
H14E | 0.4826 | 0.4372 | 0.1622 | 0.033* | |
C145 | 1.01235 (16) | 0.13420 (13) | 0.02502 (5) | 0.0348 (4) | |
H14F | 1.0916 | 0.0825 | 0.0251 | 0.042* | |
C146 | 1.00548 (16) | 0.16808 (12) | 0.05655 (5) | 0.0323 (4) | |
H14G | 1.0798 | 0.1393 | 0.0784 | 0.039* | |
C147 | 0.88996 (17) | 0.24415 (12) | 0.05639 (6) | 0.0321 (4) | |
H14H | 0.8855 | 0.2677 | 0.0780 | 0.039* | |
C148 | 0.78108 (17) | 0.28560 (12) | 0.02450 (6) | 0.0320 (4) | |
H14I | 0.7021 | 0.3377 | 0.0243 | 0.038* | |
C149 | 0.78748 (16) | 0.25106 (12) | −0.00699 (5) | 0.0294 (4) | |
H14J | 0.7126 | 0.2790 | −0.0286 | 0.035* | |
C150 | 0.90295 (17) | 0.17595 (13) | −0.00686 (5) | 0.0327 (4) | |
H15A | 0.9077 | 0.1528 | −0.0285 | 0.039* | |
C151 | 0.28224 (16) | 0.49816 (12) | −0.05464 (5) | 0.0265 (3) | |
H15B | 0.2878 | 0.5618 | −0.0759 | 0.032* | |
C152 | 0.40350 (15) | 0.42463 (11) | −0.03230 (5) | 0.0240 (3) | |
H15C | 0.4922 | 0.4380 | −0.0381 | 0.029* | |
C153 | 0.39499 (15) | 0.33129 (11) | −0.00141 (5) | 0.0233 (3) | |
H15D | 0.4779 | 0.2807 | 0.0139 | 0.028* | |
C154 | 0.26556 (15) | 0.31204 (11) | 0.00705 (5) | 0.0228 (3) | |
H15E | 0.2601 | 0.2481 | 0.0281 | 0.027* | |
C155 | 0.14349 (15) | 0.38584 (12) | −0.01509 (5) | 0.0250 (3) | |
H15F | 0.0548 | 0.3726 | −0.0092 | 0.030* | |
C156 | 0.15246 (16) | 0.47874 (12) | −0.04582 (5) | 0.0280 (3) | |
H15G | 0.0695 | 0.5295 | −0.0610 | 0.034* | |
C1A | 0.9352 (13) | 0.3421 (7) | 0.6581 (4) | 0.058 (4) | 0.50 |
H1A | 0.9253 | 0.4131 | 0.6467 | 0.070* | 0.50 |
C2A | 1.0510 (5) | 0.2773 (5) | 0.64786 (12) | 0.0373 (12) | 0.50 |
H2A | 1.1167 | 0.3050 | 0.6294 | 0.045* | 0.50 |
C3A | 1.0646 (3) | 0.1737 (3) | 0.66546 (12) | 0.0181 (6) | 0.50 |
H3A | 1.1409 | 0.1295 | 0.6595 | 0.022* | 0.50 |
C4A | 0.9691 (4) | 0.1353 (2) | 0.69125 (11) | 0.0194 (6) | 0.50 |
H4A | 0.9797 | 0.0642 | 0.7035 | 0.023* | 0.50 |
C5A | 0.8569 (3) | 0.1982 (4) | 0.69998 (11) | 0.0236 (8) | 0.50 |
H5A | 0.7890 | 0.1708 | 0.7174 | 0.028* | 0.50 |
C6A | 0.8435 (4) | 0.3038 (4) | 0.68284 (15) | 0.0295 (11) | 0.50 |
H6A | 0.7674 | 0.3471 | 0.6893 | 0.035* | 0.50 |
C7A | 1.0070 (8) | 0.3166 (5) | 0.15061 (14) | 0.0426 (15) | 0.50 |
H7A | 1.0419 | 0.3732 | 0.1346 | 0.051* | 0.50 |
C8A | 0.8796 (8) | 0.3296 (4) | 0.16787 (19) | 0.0424 (17) | 0.50 |
H8A | 0.8238 | 0.3964 | 0.1620 | 0.051* | 0.50 |
C9A | 0.8319 (4) | 0.2463 (6) | 0.19375 (16) | 0.0355 (11) | 0.50 |
H9A | 0.7456 | 0.2553 | 0.2061 | 0.043* | 0.50 |
C10A | 0.9135 (8) | 0.1509 (4) | 0.20080 (13) | 0.0354 (10) | 0.50 |
H10A | 0.8849 | 0.0928 | 0.2191 | 0.043* | 0.50 |
C11A | 1.0339 (7) | 0.1388 (4) | 0.18200 (17) | 0.0400 (10) | 0.50 |
H11A | 1.0859 | 0.0723 | 0.1862 | 0.048* | 0.50 |
C12A | 1.0826 (4) | 0.2188 (6) | 0.15727 (16) | 0.0405 (12) | 0.50 |
H12J | 1.1678 | 0.2081 | 0.1446 | 0.049* | 0.50 |
C1B | 0.9177 (10) | 0.3435 (9) | 0.6633 (4) | 0.0330 (17)* | 0.50 |
H1B | 0.8805 | 0.4132 | 0.6576 | 0.040* | 0.50 |
C2B | 1.0368 (5) | 0.3135 (4) | 0.64755 (16) | 0.0277 (11)* | 0.50 |
H2B | 1.0868 | 0.3609 | 0.6315 | 0.033* | 0.50 |
C3B | 1.0855 (5) | 0.2130 (5) | 0.65500 (16) | 0.0339 (11)* | 0.50 |
H3B | 1.1678 | 0.1918 | 0.6429 | 0.041* | 0.50 |
C4B | 1.0186 (6) | 0.1434 (4) | 0.67930 (18) | 0.0418 (13)* | 0.50 |
H4B | 1.0561 | 0.0742 | 0.6844 | 0.050* | 0.50 |
C5B | 0.9013 (6) | 0.1704 (4) | 0.69616 (17) | 0.0391 (12)* | 0.50 |
H5B | 0.8566 | 0.1202 | 0.7131 | 0.047* | 0.50 |
C6B | 0.8448 (5) | 0.2687 (4) | 0.68947 (16) | 0.0253 (11)* | 0.50 |
H6B | 0.7610 | 0.2882 | 0.7013 | 0.030* | 0.50 |
C7B | 0.8574 (6) | 0.1869 (5) | 0.20216 (16) | 0.0329 (12)* | 0.50 |
H7B | 0.7925 | 0.1544 | 0.2191 | 0.039* | 0.50 |
C8B | 0.9778 (6) | 0.1315 (4) | 0.19442 (18) | 0.0303 (11)* | 0.50 |
H8B | 0.9981 | 0.0596 | 0.2063 | 0.036* | 0.50 |
C9B | 1.0693 (5) | 0.1786 (4) | 0.16983 (17) | 0.0247 (10)* | 0.50 |
H9B | 1.1540 | 0.1390 | 0.1650 | 0.030* | 0.50 |
C10B | 1.0415 (6) | 0.2819 (5) | 0.15196 (18) | 0.0260 (11)* | 0.50 |
H10B | 1.1050 | 0.3136 | 0.1339 | 0.031* | 0.50 |
C11B | 0.9209 (7) | 0.3411 (6) | 0.1599 (2) | 0.0333 (15)* | 0.50 |
H11B | 0.9018 | 0.4129 | 0.1484 | 0.040* | 0.50 |
C12B | 0.8308 (6) | 0.2915 (5) | 0.18495 (19) | 0.0300 (12)* | 0.50 |
H12K | 0.7473 | 0.3302 | 0.1907 | 0.036* | 0.50 |
Atomic displacement parameters (Å2) top | U11 | U22 | U33 | U12 | U13 | U23 |
C1 | 0.0248 (7) | 0.0184 (7) | 0.0312 (8) | 0.0048 (6) | 0.0013 (6) | −0.0157 (7) |
C2 | 0.0351 (8) | 0.0167 (7) | 0.0327 (9) | −0.0033 (6) | 0.0034 (7) | −0.0175 (7) |
C3 | 0.0298 (8) | 0.0262 (8) | 0.0286 (8) | −0.0086 (6) | 0.0011 (6) | −0.0212 (7) |
C4 | 0.0265 (7) | 0.0303 (8) | 0.0198 (7) | −0.0052 (6) | 0.0017 (6) | −0.0191 (7) |
C5 | 0.0231 (7) | 0.0293 (8) | 0.0201 (7) | −0.0041 (6) | 0.0079 (6) | −0.0165 (6) |
C6 | 0.0181 (7) | 0.0285 (8) | 0.0269 (8) | 0.0009 (6) | 0.0070 (6) | −0.0181 (7) |
C7 | 0.0112 (6) | 0.0338 (9) | 0.0271 (8) | −0.0011 (6) | 0.0050 (5) | −0.0157 (7) |
C8 | 0.0090 (6) | 0.0272 (8) | 0.0292 (8) | 0.0047 (5) | −0.0017 (5) | −0.0100 (7) |
C9 | 0.0209 (7) | 0.0184 (7) | 0.0297 (8) | 0.0075 (6) | −0.0024 (6) | −0.0096 (6) |
C10 | 0.0238 (7) | 0.0136 (7) | 0.0277 (8) | 0.0062 (6) | −0.0049 (6) | −0.0026 (6) |
C11 | 0.0308 (8) | 0.0083 (6) | 0.0287 (8) | −0.0024 (6) | −0.0018 (6) | −0.0016 (6) |
C12 | 0.0344 (8) | 0.0134 (7) | 0.0326 (9) | −0.0080 (6) | 0.0025 (7) | −0.0107 (6) |
C13 | 0.0317 (8) | 0.0198 (8) | 0.0314 (9) | −0.0147 (6) | 0.0007 (7) | −0.0110 (7) |
C14 | 0.0301 (8) | 0.0297 (8) | 0.0302 (9) | −0.0149 (7) | −0.0005 (6) | −0.0192 (7) |
C15 | 0.0220 (7) | 0.0361 (9) | 0.0270 (8) | −0.0130 (6) | −0.0035 (6) | −0.0173 (7) |
C16 | 0.0215 (7) | 0.0343 (9) | 0.0176 (7) | −0.0072 (6) | −0.0068 (6) | −0.0107 (6) |
C17 | 0.0252 (7) | 0.0313 (8) | 0.0129 (7) | −0.0050 (6) | −0.0024 (5) | −0.0103 (6) |
C18 | 0.0252 (7) | 0.0293 (8) | 0.0107 (6) | −0.0055 (6) | 0.0001 (5) | −0.0053 (6) |
C19 | 0.0245 (7) | 0.0323 (9) | 0.0143 (7) | −0.0076 (6) | 0.0075 (6) | −0.0084 (6) |
C20 | 0.0223 (7) | 0.0292 (8) | 0.0198 (7) | −0.0112 (6) | 0.0099 (6) | −0.0073 (6) |
C21 | 0.0135 (6) | 0.0341 (9) | 0.0240 (8) | −0.0094 (6) | 0.0068 (5) | −0.0102 (7) |
C22 | 0.0160 (7) | 0.0325 (9) | 0.0306 (8) | −0.0147 (6) | 0.0064 (6) | −0.0133 (7) |
C23 | 0.0137 (6) | 0.0376 (9) | 0.0299 (8) | −0.0118 (6) | −0.0006 (6) | −0.0162 (7) |
C24 | 0.0097 (6) | 0.0349 (9) | 0.0260 (8) | −0.0018 (6) | −0.0040 (5) | −0.0108 (7) |
C25 | 0.0150 (7) | 0.0307 (8) | 0.0195 (7) | 0.0008 (6) | −0.0085 (5) | −0.0070 (6) |
C26 | 0.0214 (7) | 0.0207 (7) | 0.0166 (7) | 0.0036 (6) | −0.0082 (5) | 0.0002 (6) |
C27 | 0.0280 (8) | 0.0188 (7) | 0.0121 (7) | −0.0047 (6) | −0.0023 (6) | 0.0025 (6) |
C28 | 0.0310 (8) | 0.0145 (7) | 0.0215 (8) | −0.0083 (6) | 0.0019 (6) | 0.0008 (6) |
C29 | 0.0285 (8) | 0.0206 (8) | 0.0219 (8) | −0.0141 (6) | 0.0080 (6) | −0.0020 (6) |
C30 | 0.0255 (8) | 0.0235 (8) | 0.0290 (8) | −0.0167 (6) | 0.0036 (6) | −0.0060 (7) |
C31 | 0.0143 (6) | 0.0329 (9) | 0.0292 (8) | −0.0132 (6) | 0.0051 (6) | −0.0123 (7) |
C32 | 0.0125 (6) | 0.0377 (9) | 0.0313 (9) | −0.0104 (6) | −0.0015 (6) | −0.0168 (7) |
C33 | 0.0102 (6) | 0.0343 (9) | 0.0241 (8) | 0.0002 (6) | −0.0041 (5) | −0.0098 (7) |
C34 | 0.0149 (7) | 0.0331 (9) | 0.0180 (7) | 0.0023 (6) | −0.0076 (5) | −0.0072 (6) |
C35 | 0.0240 (7) | 0.0210 (8) | 0.0168 (7) | 0.0050 (6) | −0.0065 (6) | −0.0009 (6) |
C36 | 0.0288 (8) | 0.0214 (8) | 0.0128 (7) | −0.0030 (6) | −0.0025 (6) | 0.0016 (6) |
C37 | 0.0349 (8) | 0.0146 (7) | 0.0181 (7) | −0.0088 (6) | 0.0032 (6) | 0.0012 (6) |
C38 | 0.0311 (8) | 0.0228 (8) | 0.0195 (7) | −0.0160 (6) | 0.0102 (6) | −0.0032 (6) |
C39 | 0.0268 (8) | 0.0233 (8) | 0.0294 (8) | −0.0176 (6) | 0.0059 (6) | −0.0072 (7) |
C40 | 0.0224 (7) | 0.0354 (9) | 0.0261 (8) | −0.0148 (6) | −0.0022 (6) | −0.0153 (7) |
C41 | 0.0214 (7) | 0.0333 (9) | 0.0169 (7) | −0.0090 (6) | −0.0057 (5) | −0.0100 (6) |
C42 | 0.0266 (7) | 0.0308 (8) | 0.0133 (7) | −0.0075 (6) | −0.0023 (6) | −0.0112 (6) |
C43 | 0.0248 (7) | 0.0275 (8) | 0.0096 (6) | −0.0074 (6) | 0.0003 (5) | −0.0035 (6) |
C44 | 0.0247 (7) | 0.0308 (8) | 0.0131 (7) | −0.0084 (6) | 0.0071 (6) | −0.0074 (6) |
C45 | 0.0209 (7) | 0.0289 (8) | 0.0196 (7) | −0.0113 (6) | 0.0079 (6) | −0.0058 (6) |
C46 | 0.0138 (6) | 0.0330 (9) | 0.0210 (7) | −0.0092 (6) | 0.0078 (5) | −0.0085 (6) |
C47 | 0.0115 (6) | 0.0353 (9) | 0.0256 (8) | −0.0017 (6) | 0.0059 (5) | −0.0155 (7) |
C48 | 0.0101 (6) | 0.0261 (8) | 0.0269 (8) | 0.0050 (5) | −0.0002 (5) | −0.0095 (6) |
C49 | 0.0206 (7) | 0.0199 (8) | 0.0293 (8) | 0.0077 (6) | −0.0003 (6) | −0.0094 (6) |
C50 | 0.0250 (8) | 0.0140 (7) | 0.0266 (8) | 0.0067 (6) | −0.0035 (6) | −0.0035 (6) |
C51 | 0.0330 (8) | 0.0084 (7) | 0.0262 (8) | −0.0022 (6) | 0.0017 (6) | −0.0008 (6) |
C52 | 0.0367 (9) | 0.0117 (7) | 0.0306 (9) | −0.0080 (6) | 0.0050 (7) | −0.0095 (6) |
C53 | 0.0340 (8) | 0.0199 (8) | 0.0298 (8) | −0.0167 (6) | 0.0039 (7) | −0.0114 (7) |
C54 | 0.0300 (8) | 0.0296 (8) | 0.0299 (8) | −0.0166 (7) | 0.0021 (6) | −0.0186 (7) |
C55 | 0.0316 (8) | 0.0251 (8) | 0.0270 (8) | −0.0096 (6) | 0.0042 (6) | −0.0201 (7) |
C56 | 0.0285 (8) | 0.0285 (8) | 0.0170 (7) | −0.0071 (6) | 0.0019 (6) | −0.0153 (6) |
C57 | 0.0239 (7) | 0.0298 (8) | 0.0182 (7) | −0.0063 (6) | 0.0080 (6) | −0.0157 (6) |
C58 | 0.0195 (7) | 0.0260 (8) | 0.0261 (8) | −0.0004 (6) | 0.0071 (6) | −0.0162 (7) |
C59 | 0.0268 (8) | 0.0184 (7) | 0.0276 (8) | 0.0047 (6) | 0.0033 (6) | −0.0138 (6) |
C60 | 0.0366 (9) | 0.0153 (7) | 0.0292 (8) | −0.0040 (6) | 0.0043 (7) | −0.0149 (6) |
C61 | 0.0278 (8) | 0.0353 (9) | 0.0146 (7) | −0.0091 (7) | 0.0081 (6) | −0.0099 (7) |
C62 | 0.0330 (9) | 0.0349 (9) | 0.0195 (8) | −0.0038 (7) | 0.0106 (6) | −0.0162 (7) |
C63 | 0.0258 (8) | 0.0343 (9) | 0.0285 (9) | 0.0057 (7) | 0.0109 (7) | −0.0157 (7) |
C64 | 0.0118 (7) | 0.0465 (11) | 0.0299 (9) | 0.0003 (7) | 0.0085 (6) | −0.0117 (8) |
C65 | 0.0152 (7) | 0.0462 (10) | 0.0258 (8) | −0.0136 (7) | 0.0100 (6) | −0.0118 (8) |
C66 | 0.0240 (7) | 0.0339 (9) | 0.0198 (8) | −0.0142 (6) | 0.0123 (6) | −0.0075 (7) |
C67 | 0.0300 (8) | 0.0229 (8) | 0.0221 (8) | −0.0144 (6) | 0.0093 (6) | −0.0007 (6) |
C68 | 0.0303 (8) | 0.0232 (8) | 0.0172 (7) | −0.0061 (6) | 0.0015 (6) | 0.0032 (6) |
C69 | 0.0290 (8) | 0.0322 (9) | 0.0109 (7) | −0.0084 (7) | 0.0011 (6) | −0.0037 (6) |
C70 | 0.0369 (9) | 0.0457 (10) | 0.0120 (7) | −0.0169 (8) | −0.0048 (6) | −0.0081 (7) |
C71 | 0.0503 (11) | 0.0435 (10) | 0.0212 (8) | −0.0217 (8) | 0.0010 (7) | −0.0207 (8) |
C72 | 0.0479 (10) | 0.0375 (10) | 0.0264 (9) | −0.0124 (8) | 0.0107 (7) | −0.0253 (8) |
C73 | 0.0556 (11) | 0.0245 (9) | 0.0353 (10) | −0.0079 (8) | 0.0123 (8) | −0.0219 (8) |
C74 | 0.0393 (10) | 0.0236 (8) | 0.0338 (10) | 0.0098 (7) | 0.0114 (8) | −0.0135 (7) |
C75 | 0.0307 (9) | 0.0230 (8) | 0.0331 (10) | 0.0145 (7) | 0.0041 (7) | −0.0048 (7) |
C76 | 0.0144 (7) | 0.0393 (10) | 0.0308 (9) | 0.0107 (7) | −0.0029 (6) | −0.0046 (8) |
C77 | 0.0084 (6) | 0.0505 (11) | 0.0294 (9) | 0.0010 (7) | −0.0001 (6) | −0.0092 (8) |
C78 | 0.0126 (7) | 0.0587 (12) | 0.0286 (9) | −0.0167 (7) | −0.0031 (6) | −0.0127 (8) |
C79 | 0.0215 (8) | 0.0495 (11) | 0.0317 (9) | −0.0246 (7) | 0.0060 (6) | −0.0149 (8) |
C80 | 0.0381 (9) | 0.0397 (10) | 0.0352 (10) | −0.0318 (8) | 0.0102 (7) | −0.0169 (8) |
C81 | 0.0393 (9) | 0.0221 (8) | 0.0336 (9) | −0.0204 (7) | 0.0130 (7) | −0.0092 (7) |
C82 | 0.0475 (10) | 0.0123 (7) | 0.0428 (11) | −0.0121 (7) | 0.0132 (8) | −0.0100 (7) |
C83 | 0.0357 (9) | 0.0095 (7) | 0.0373 (10) | 0.0026 (6) | 0.0079 (7) | −0.0002 (7) |
C84 | 0.0274 (8) | 0.0193 (8) | 0.0251 (8) | 0.0018 (6) | −0.0018 (6) | 0.0065 (6) |
C85 | 0.0178 (7) | 0.0306 (9) | 0.0239 (8) | 0.0008 (6) | −0.0086 (6) | 0.0062 (7) |
C86 | 0.0250 (8) | 0.0445 (10) | 0.0201 (8) | −0.0103 (7) | −0.0127 (6) | −0.0029 (7) |
C87 | 0.0278 (8) | 0.0503 (11) | 0.0264 (9) | −0.0211 (8) | −0.0096 (7) | −0.0094 (8) |
C88 | 0.0450 (10) | 0.0469 (11) | 0.0263 (9) | −0.0289 (9) | −0.0016 (7) | −0.0205 (8) |
C89 | 0.0543 (11) | 0.0336 (10) | 0.0354 (10) | −0.0284 (8) | 0.0027 (8) | −0.0196 (8) |
C90 | 0.0591 (12) | 0.0209 (8) | 0.0384 (10) | −0.0146 (8) | 0.0089 (9) | −0.0210 (8) |
C91 | 0.0506 (11) | 0.0119 (7) | 0.0342 (9) | −0.0063 (7) | 0.0074 (8) | −0.0080 (7) |
C92 | 0.0376 (9) | 0.0117 (7) | 0.0299 (9) | 0.0069 (6) | 0.0056 (7) | −0.0013 (6) |
C93 | 0.0277 (8) | 0.0232 (8) | 0.0208 (8) | 0.0044 (6) | −0.0023 (6) | 0.0031 (6) |
C94 | 0.0173 (7) | 0.0383 (10) | 0.0195 (8) | 0.0037 (6) | −0.0076 (6) | −0.0004 (7) |
C95 | 0.0227 (8) | 0.0564 (12) | 0.0189 (8) | −0.0129 (8) | −0.0091 (6) | −0.0089 (8) |
C96 | 0.0247 (8) | 0.0617 (12) | 0.0256 (9) | −0.0225 (8) | −0.0046 (7) | −0.0158 (8) |
C97 | 0.0411 (10) | 0.0519 (11) | 0.0306 (9) | −0.0305 (9) | 0.0031 (7) | −0.0258 (9) |
C98 | 0.0505 (11) | 0.0402 (10) | 0.0412 (10) | −0.0336 (9) | 0.0106 (8) | −0.0261 (9) |
C99 | 0.0544 (11) | 0.0222 (8) | 0.0429 (10) | −0.0203 (8) | 0.0160 (8) | −0.0224 (8) |
C100 | 0.0275 (8) | 0.0178 (8) | 0.0413 (10) | 0.0083 (6) | 0.0078 (7) | −0.0055 (7) |
C101 | 0.0130 (7) | 0.0287 (9) | 0.0382 (10) | 0.0076 (6) | −0.0026 (6) | 0.0013 (7) |
C102 | 0.0080 (6) | 0.0386 (10) | 0.0323 (9) | 0.0004 (6) | −0.0018 (6) | −0.0035 (7) |
C103 | 0.0150 (7) | 0.0483 (11) | 0.0318 (9) | −0.0153 (7) | −0.0056 (6) | −0.0077 (8) |
C104 | 0.0235 (8) | 0.0398 (10) | 0.0291 (9) | −0.0228 (7) | 0.0032 (6) | −0.0098 (7) |
C105 | 0.0413 (9) | 0.0310 (9) | 0.0305 (9) | −0.0274 (8) | 0.0049 (7) | −0.0118 (7) |
C106 | 0.0400 (9) | 0.0157 (7) | 0.0314 (9) | −0.0155 (7) | 0.0081 (7) | −0.0060 (7) |
C107 | 0.0295 (8) | 0.0186 (7) | 0.0202 (7) | −0.0105 (6) | 0.0046 (6) | 0.0003 (6) |
C108 | 0.0298 (8) | 0.0225 (8) | 0.0150 (7) | −0.0038 (6) | 0.0006 (6) | 0.0017 (6) |
C109 | 0.0275 (8) | 0.0308 (8) | 0.0105 (6) | −0.0076 (6) | 0.0010 (6) | −0.0051 (6) |
C110 | 0.0330 (9) | 0.0478 (11) | 0.0137 (7) | −0.0171 (8) | −0.0008 (6) | −0.0135 (7) |
C111 | 0.0457 (10) | 0.0494 (11) | 0.0228 (8) | −0.0262 (9) | 0.0068 (7) | −0.0244 (8) |
C112 | 0.0438 (10) | 0.0369 (10) | 0.0303 (9) | −0.0171 (8) | 0.0158 (7) | −0.0274 (8) |
C113 | 0.0512 (11) | 0.0234 (9) | 0.0429 (11) | −0.0132 (8) | 0.0203 (8) | −0.0247 (8) |
C114 | 0.0367 (9) | 0.0183 (8) | 0.0380 (10) | 0.0051 (7) | 0.0155 (7) | −0.0134 (7) |
C115 | 0.0217 (7) | 0.0278 (8) | 0.0330 (9) | 0.0013 (6) | 0.0139 (6) | −0.0132 (7) |
C116 | 0.0109 (6) | 0.0347 (9) | 0.0310 (9) | −0.0015 (6) | 0.0077 (6) | −0.0069 (7) |
C117 | 0.0155 (7) | 0.0332 (9) | 0.0266 (8) | −0.0128 (6) | 0.0076 (6) | −0.0073 (7) |
C118 | 0.0220 (7) | 0.0261 (8) | 0.0209 (7) | −0.0124 (6) | 0.0083 (6) | −0.0054 (6) |
C119 | 0.0253 (7) | 0.0298 (8) | 0.0149 (7) | −0.0096 (6) | 0.0084 (6) | −0.0088 (6) |
C120 | 0.0282 (8) | 0.0309 (9) | 0.0239 (8) | −0.0079 (6) | 0.0145 (6) | −0.0175 (7) |
C121 | 0.0351 (9) | 0.0310 (9) | 0.0263 (8) | −0.0071 (7) | 0.0023 (7) | −0.0156 (7) |
C122 | 0.0290 (8) | 0.0280 (8) | 0.0229 (8) | −0.0089 (7) | −0.0009 (6) | −0.0054 (7) |
C123 | 0.0356 (9) | 0.0276 (8) | 0.0186 (7) | −0.0182 (7) | 0.0012 (6) | −0.0072 (6) |
C124 | 0.0341 (8) | 0.0258 (8) | 0.0269 (8) | −0.0147 (7) | 0.0067 (7) | −0.0132 (7) |
C125 | 0.0261 (8) | 0.0254 (8) | 0.0290 (8) | −0.0083 (6) | 0.0014 (6) | −0.0111 (7) |
C126 | 0.0305 (8) | 0.0345 (9) | 0.0247 (8) | −0.0105 (7) | −0.0019 (6) | −0.0143 (7) |
C127 | 0.0277 (8) | 0.0175 (7) | 0.0233 (8) | −0.0050 (6) | 0.0009 (6) | −0.0072 (6) |
C128 | 0.0213 (7) | 0.0226 (7) | 0.0247 (8) | −0.0068 (6) | 0.0018 (6) | −0.0125 (6) |
C129 | 0.0211 (7) | 0.0209 (7) | 0.0221 (7) | −0.0018 (6) | −0.0025 (6) | −0.0113 (6) |
C130 | 0.0274 (7) | 0.0191 (7) | 0.0201 (7) | −0.0068 (6) | 0.0014 (6) | −0.0084 (6) |
C131 | 0.0204 (7) | 0.0292 (8) | 0.0230 (8) | −0.0065 (6) | 0.0018 (6) | −0.0135 (7) |
C132 | 0.0227 (7) | 0.0233 (8) | 0.0242 (8) | −0.0005 (6) | −0.0029 (6) | −0.0104 (6) |
C133 | 0.0239 (7) | 0.0195 (7) | 0.0293 (8) | −0.0083 (6) | −0.0001 (6) | −0.0060 (6) |
C134 | 0.0206 (7) | 0.0191 (7) | 0.0334 (9) | −0.0026 (6) | −0.0015 (6) | −0.0073 (7) |
C135 | 0.0228 (7) | 0.0263 (8) | 0.0241 (8) | −0.0073 (6) | −0.0013 (6) | −0.0032 (7) |
C136 | 0.0275 (8) | 0.0287 (8) | 0.0248 (8) | −0.0113 (6) | 0.0099 (6) | −0.0077 (7) |
C137 | 0.0194 (7) | 0.0234 (8) | 0.0305 (9) | −0.0040 (6) | 0.0080 (6) | −0.0033 (7) |
C138 | 0.0185 (7) | 0.0232 (8) | 0.0285 (8) | −0.0071 (6) | −0.0010 (6) | −0.0016 (6) |
C139 | 0.0357 (9) | 0.0260 (8) | 0.0304 (9) | −0.0148 (7) | 0.0098 (7) | −0.0160 (7) |
C140 | 0.0262 (8) | 0.0280 (8) | 0.0315 (9) | −0.0085 (6) | 0.0048 (6) | −0.0120 (7) |
C141 | 0.0328 (9) | 0.0357 (9) | 0.0277 (9) | −0.0094 (7) | −0.0018 (7) | −0.0160 (7) |
C142 | 0.0392 (9) | 0.0293 (9) | 0.0281 (9) | −0.0060 (7) | 0.0010 (7) | −0.0175 (7) |
C143 | 0.0319 (8) | 0.0258 (8) | 0.0245 (8) | −0.0070 (7) | −0.0017 (6) | −0.0074 (7) |
C144 | 0.0378 (9) | 0.0288 (8) | 0.0189 (7) | −0.0179 (7) | 0.0034 (6) | −0.0087 (7) |
C145 | 0.0214 (8) | 0.0320 (9) | 0.0308 (9) | −0.0017 (7) | 0.0093 (7) | 0.0022 (7) |
C146 | 0.0218 (8) | 0.0283 (9) | 0.0316 (9) | −0.0099 (6) | −0.0017 (6) | 0.0038 (7) |
C147 | 0.0317 (9) | 0.0241 (8) | 0.0370 (10) | −0.0099 (7) | −0.0042 (7) | −0.0077 (7) |
C148 | 0.0250 (8) | 0.0237 (8) | 0.0421 (10) | −0.0038 (6) | −0.0042 (7) | −0.0103 (8) |
C149 | 0.0232 (8) | 0.0276 (8) | 0.0273 (8) | −0.0057 (6) | −0.0005 (6) | −0.0024 (7) |
C150 | 0.0306 (8) | 0.0358 (9) | 0.0240 (8) | −0.0087 (7) | 0.0113 (7) | −0.0061 (7) |
C151 | 0.0300 (8) | 0.0202 (8) | 0.0263 (8) | −0.0063 (6) | 0.0012 (6) | −0.0071 (6) |
C152 | 0.0225 (7) | 0.0268 (8) | 0.0256 (8) | −0.0068 (6) | 0.0014 (6) | −0.0139 (7) |
C153 | 0.0243 (7) | 0.0237 (8) | 0.0202 (7) | −0.0007 (6) | −0.0036 (6) | −0.0107 (6) |
C154 | 0.0290 (8) | 0.0203 (7) | 0.0183 (7) | −0.0062 (6) | −0.0002 (6) | −0.0075 (6) |
C155 | 0.0231 (7) | 0.0273 (8) | 0.0243 (8) | −0.0073 (6) | 0.0006 (6) | −0.0102 (7) |
C156 | 0.0248 (8) | 0.0246 (8) | 0.0281 (8) | −0.0010 (6) | −0.0038 (6) | −0.0080 (7) |
C1A | 0.101 (8) | 0.0055 (19) | 0.045 (5) | 0.007 (3) | −0.051 (5) | 0.002 (3) |
C2A | 0.061 (3) | 0.041 (3) | 0.0149 (17) | −0.041 (3) | 0.0008 (16) | 0.000 (2) |
C3A | 0.0072 (13) | 0.029 (2) | 0.0167 (15) | 0.0028 (13) | 0.0026 (11) | −0.0136 (15) |
C4A | 0.0209 (16) | 0.0201 (16) | 0.0234 (17) | −0.0132 (14) | 0.0012 (14) | −0.0105 (13) |
C5A | 0.0095 (14) | 0.042 (2) | 0.0292 (18) | −0.0075 (14) | 0.0070 (12) | −0.0245 (18) |
C6A | 0.032 (2) | 0.016 (2) | 0.034 (2) | 0.0124 (17) | −0.0112 (16) | −0.015 (2) |
C7A | 0.074 (5) | 0.037 (3) | 0.0154 (18) | −0.035 (3) | −0.004 (2) | 0.003 (2) |
C8A | 0.058 (4) | 0.009 (2) | 0.044 (4) | 0.019 (3) | −0.020 (3) | −0.011 (2) |
C9A | 0.0206 (18) | 0.064 (4) | 0.035 (2) | −0.015 (2) | 0.0147 (16) | −0.031 (3) |
C10A | 0.059 (3) | 0.031 (2) | 0.033 (2) | −0.029 (2) | 0.003 (2) | −0.0182 (19) |
C11A | 0.050 (3) | 0.024 (2) | 0.041 (3) | 0.011 (2) | −0.001 (2) | −0.021 (2) |
C12A | 0.0146 (17) | 0.070 (4) | 0.035 (2) | −0.004 (2) | 0.0054 (16) | −0.025 (3) |
Geometric parameters (Å, º) top
C1—C2 | 1.387 (2) | C78—C96 | 1.390 (2) |
C1—C6 | 1.450 (2) | C78—C79 | 1.460 (2) |
C1—C9 | 1.456 (2) | C79—C80 | 1.381 (2) |
C2—C3 | 1.450 (2) | C80—C81 | 1.447 (2) |
C2—C12 | 1.452 (2) | C80—C98 | 1.467 (2) |
C3—C4 | 1.387 (2) | C81—C82 | 1.453 (2) |
C3—C14 | 1.451 (2) | C82—C83 | 1.399 (3) |
C4—C17 | 1.451 (2) | C82—C99 | 1.452 (3) |
C4—C5 | 1.453 (2) | C83—C84 | 1.443 (3) |
C5—C6 | 1.390 (2) | C83—C100 | 1.456 (2) |
C5—C19 | 1.448 (2) | C84—C85 | 1.457 (2) |
C6—C7 | 1.450 (2) | C85—C86 | 1.380 (3) |
C7—C21 | 1.392 (2) | C85—C101 | 1.462 (2) |
C7—C8 | 1.454 (2) | C86—C87 | 1.442 (2) |
C8—C24 | 1.391 (2) | C87—C103 | 1.387 (2) |
C8—C9 | 1.453 (2) | C87—C88 | 1.446 (3) |
C9—C10 | 1.387 (2) | C88—C89 | 1.384 (2) |
C10—C26 | 1.450 (2) | C89—C90 | 1.445 (3) |
C10—C11 | 1.453 (2) | C89—C105 | 1.459 (2) |
C11—C12 | 1.394 (2) | C90—C91 | 1.449 (2) |
C11—C28 | 1.449 (2) | C91—C92 | 1.394 (3) |
C12—C13 | 1.446 (2) | C91—C106 | 1.450 (2) |
C13—C30 | 1.389 (2) | C92—C93 | 1.448 (2) |
C13—C14 | 1.458 (2) | C93—C108 | 1.384 (2) |
C14—C15 | 1.383 (2) | C93—C94 | 1.452 (2) |
C15—C16 | 1.452 (2) | C94—C95 | 1.382 (3) |
C15—C32 | 1.458 (2) | C95—C96 | 1.446 (3) |
C16—C17 | 1.390 (2) | C95—C110 | 1.461 (2) |
C16—C34 | 1.452 (2) | C96—C97 | 1.445 (3) |
C17—C18 | 1.451 (2) | C97—C98 | 1.383 (3) |
C18—C36 | 1.384 (2) | C97—C111 | 1.462 (2) |
C18—C19 | 1.461 (2) | C98—C99 | 1.439 (3) |
C19—C20 | 1.386 (2) | C99—C113 | 1.392 (2) |
C20—C21 | 1.452 (2) | C100—C114 | 1.392 (3) |
C20—C38 | 1.454 (2) | C100—C101 | 1.439 (3) |
C21—C22 | 1.449 (2) | C101—C102 | 1.394 (2) |
C22—C23 | 1.390 (2) | C102—C103 | 1.447 (3) |
C22—C39 | 1.454 (2) | C102—C116 | 1.449 (2) |
C23—C24 | 1.446 (2) | C103—C104 | 1.461 (2) |
C23—C40 | 1.457 (2) | C104—C105 | 1.375 (2) |
C24—C25 | 1.449 (2) | C104—C117 | 1.450 (2) |
C25—C26 | 1.387 (2) | C105—C106 | 1.449 (2) |
C25—C41 | 1.453 (2) | C106—C107 | 1.381 (2) |
C26—C27 | 1.451 (2) | C107—C118 | 1.449 (2) |
C27—C43 | 1.385 (2) | C107—C108 | 1.458 (2) |
C27—C28 | 1.452 (2) | C108—C109 | 1.446 (2) |
C28—C29 | 1.393 (2) | C109—C110 | 1.385 (2) |
C29—C45 | 1.448 (2) | C109—C119 | 1.456 (2) |
C29—C30 | 1.452 (2) | C110—C111 | 1.434 (3) |
C30—C31 | 1.455 (2) | C111—C112 | 1.379 (2) |
C31—C32 | 1.388 (2) | C112—C120 | 1.452 (2) |
C31—C46 | 1.448 (2) | C112—C113 | 1.453 (3) |
C32—C33 | 1.446 (2) | C113—C114 | 1.448 (3) |
C33—C48 | 1.391 (2) | C114—C115 | 1.456 (2) |
C33—C34 | 1.451 (2) | C115—C116 | 1.388 (2) |
C34—C35 | 1.392 (2) | C115—C120 | 1.449 (2) |
C35—C36 | 1.452 (2) | C116—C117 | 1.448 (2) |
C35—C50 | 1.456 (2) | C117—C118 | 1.393 (2) |
C36—C37 | 1.454 (2) | C118—C119 | 1.445 (2) |
C37—C38 | 1.382 (2) | C119—C120 | 1.385 (2) |
C37—C51 | 1.453 (2) | C121—C126 | 1.388 (2) |
C38—C39 | 1.448 (2) | C121—C122 | 1.389 (2) |
C39—C53 | 1.386 (2) | C122—C123 | 1.385 (2) |
C40—C54 | 1.384 (2) | C123—C124 | 1.384 (2) |
C40—C41 | 1.447 (2) | C124—C125 | 1.385 (2) |
C41—C42 | 1.392 (2) | C125—C126 | 1.385 (2) |
C42—C43 | 1.447 (2) | C127—C132 | 1.387 (2) |
C42—C56 | 1.450 (2) | C127—C128 | 1.393 (2) |
C43—C44 | 1.458 (2) | C128—C129 | 1.389 (2) |
C44—C45 | 1.387 (2) | C129—C130 | 1.389 (2) |
C44—C57 | 1.454 (2) | C130—C131 | 1.392 (2) |
C45—C46 | 1.454 (2) | C131—C132 | 1.389 (2) |
C46—C47 | 1.395 (2) | C133—C134 | 1.388 (2) |
C47—C58 | 1.452 (2) | C133—C138 | 1.391 (2) |
C47—C48 | 1.453 (2) | C134—C135 | 1.387 (2) |
C48—C49 | 1.453 (2) | C135—C136 | 1.389 (2) |
C49—C50 | 1.386 (2) | C136—C137 | 1.394 (2) |
C49—C59 | 1.457 (2) | C137—C138 | 1.381 (2) |
C50—C51 | 1.450 (2) | C139—C144 | 1.383 (2) |
C51—C52 | 1.391 (2) | C139—C140 | 1.389 (2) |
C52—C53 | 1.443 (2) | C140—C141 | 1.389 (2) |
C52—C60 | 1.453 (2) | C141—C142 | 1.385 (2) |
C53—C54 | 1.457 (2) | C142—C143 | 1.386 (2) |
C54—C55 | 1.452 (2) | C143—C144 | 1.387 (2) |
C55—C56 | 1.390 (2) | C145—C146 | 1.383 (3) |
C55—C60 | 1.451 (2) | C145—C150 | 1.393 (2) |
C56—C57 | 1.451 (2) | C146—C147 | 1.391 (2) |
C57—C58 | 1.394 (2) | C147—C148 | 1.390 (2) |
C58—C59 | 1.446 (2) | C148—C149 | 1.389 (2) |
C59—C60 | 1.386 (2) | C149—C150 | 1.382 (2) |
C61—C62 | 1.388 (2) | C151—C152 | 1.387 (2) |
C61—C66 | 1.448 (2) | C151—C156 | 1.391 (2) |
C61—C69 | 1.452 (2) | C152—C153 | 1.390 (2) |
C62—C63 | 1.455 (2) | C153—C154 | 1.385 (2) |
C62—C72 | 1.457 (2) | C154—C155 | 1.392 (2) |
C63—C64 | 1.386 (3) | C155—C156 | 1.385 (2) |
C63—C74 | 1.452 (2) | C1A—C6A | 1.310 (12) |
C64—C65 | 1.448 (2) | C1A—C2A | 1.441 (13) |
C64—C77 | 1.450 (2) | C2A—C3A | 1.387 (6) |
C65—C66 | 1.395 (2) | C3A—C4A | 1.356 (5) |
C65—C79 | 1.449 (2) | C4A—C5A | 1.377 (5) |
C66—C67 | 1.451 (2) | C5A—C6A | 1.415 (6) |
C67—C81 | 1.386 (2) | C7A—C8A | 1.385 (8) |
C67—C68 | 1.458 (2) | C7A—C12A | 1.390 (7) |
C68—C84 | 1.385 (2) | C8A—C9A | 1.396 (8) |
C68—C69 | 1.452 (2) | C9A—C10A | 1.375 (7) |
C69—C70 | 1.386 (2) | C10A—C11A | 1.351 (7) |
C70—C71 | 1.439 (2) | C11A—C12A | 1.355 (7) |
C70—C86 | 1.465 (2) | C1B—C2B | 1.338 (11) |
C71—C72 | 1.380 (2) | C1B—C6B | 1.466 (12) |
C71—C88 | 1.457 (2) | C2B—C3B | 1.374 (6) |
C72—C73 | 1.460 (2) | C3B—C4B | 1.357 (6) |
C73—C90 | 1.396 (3) | C4B—C5B | 1.332 (7) |
C73—C74 | 1.442 (3) | C5B—C6B | 1.358 (6) |
C74—C75 | 1.398 (2) | C7B—C8B | 1.358 (6) |
C75—C76 | 1.438 (3) | C7B—C12B | 1.383 (6) |
C75—C92 | 1.448 (2) | C8B—C9B | 1.356 (6) |
C76—C77 | 1.399 (2) | C9B—C10B | 1.363 (6) |
C76—C94 | 1.457 (2) | C10B—C11B | 1.389 (8) |
C77—C78 | 1.450 (3) | C11B—C12B | 1.368 (7) |
| | | |
C2—C1—C6 | 120.22 (14) | C72—C71—C70 | 119.85 (16) |
C2—C1—C9 | 120.07 (15) | C72—C71—C88 | 120.53 (16) |
C6—C1—C9 | 107.52 (14) | C70—C71—C88 | 108.03 (16) |
C1—C2—C3 | 120.05 (15) | C71—C72—C62 | 120.08 (16) |
C1—C2—C12 | 120.19 (15) | C71—C72—C73 | 119.82 (16) |
C3—C2—C12 | 108.09 (14) | C62—C72—C73 | 108.03 (15) |
C4—C3—C2 | 119.88 (14) | C90—C73—C74 | 120.13 (17) |
C4—C3—C14 | 120.13 (14) | C90—C73—C72 | 119.70 (17) |
C2—C3—C14 | 107.91 (14) | C74—C73—C72 | 107.75 (16) |
C3—C4—C17 | 120.01 (14) | C75—C74—C73 | 119.93 (17) |
C3—C4—C5 | 120.12 (14) | C75—C74—C63 | 119.90 (18) |
C17—C4—C5 | 108.17 (13) | C73—C74—C63 | 108.61 (15) |
C6—C5—C19 | 120.29 (14) | C74—C75—C76 | 119.93 (17) |
C6—C5—C4 | 119.96 (14) | C74—C75—C92 | 120.19 (18) |
C19—C5—C4 | 107.83 (13) | C76—C75—C92 | 107.92 (15) |
C5—C6—C1 | 119.77 (14) | C77—C76—C75 | 120.11 (16) |
C5—C6—C7 | 119.77 (14) | C77—C76—C94 | 119.43 (17) |
C1—C6—C7 | 108.37 (13) | C75—C76—C94 | 108.51 (15) |
C21—C7—C6 | 119.86 (14) | C76—C77—C78 | 119.65 (16) |
C21—C7—C8 | 119.79 (14) | C76—C77—C64 | 120.06 (17) |
C6—C7—C8 | 108.10 (14) | C78—C77—C64 | 108.25 (15) |
C24—C8—C9 | 120.06 (14) | C96—C78—C77 | 120.55 (16) |
C24—C8—C7 | 119.97 (14) | C96—C78—C79 | 119.71 (17) |
C9—C8—C7 | 107.64 (13) | C77—C78—C79 | 107.70 (15) |
C10—C9—C8 | 119.93 (15) | C80—C79—C65 | 119.98 (15) |
C10—C9—C1 | 119.78 (15) | C80—C79—C78 | 120.32 (16) |
C8—C9—C1 | 108.36 (14) | C65—C79—C78 | 107.84 (16) |
C9—C10—C26 | 119.88 (15) | C79—C80—C81 | 120.54 (16) |
C9—C10—C11 | 120.24 (15) | C79—C80—C98 | 119.83 (16) |
C26—C10—C11 | 108.11 (14) | C81—C80—C98 | 107.68 (16) |
C12—C11—C28 | 120.03 (14) | C67—C81—C80 | 119.95 (16) |
C12—C11—C10 | 119.91 (15) | C67—C81—C82 | 119.87 (15) |
C28—C11—C10 | 107.85 (14) | C80—C81—C82 | 108.11 (15) |
C11—C12—C13 | 119.93 (14) | C83—C82—C99 | 120.42 (16) |
C11—C12—C2 | 119.81 (14) | C83—C82—C81 | 119.48 (17) |
C13—C12—C2 | 108.16 (14) | C99—C82—C81 | 107.90 (16) |
C30—C13—C12 | 120.23 (14) | C82—C83—C84 | 120.36 (15) |
C30—C13—C14 | 120.09 (14) | C82—C83—C100 | 119.32 (17) |
C12—C13—C14 | 107.85 (14) | C84—C83—C100 | 108.29 (16) |
C15—C14—C3 | 120.04 (15) | C68—C84—C83 | 120.29 (15) |
C15—C14—C13 | 120.08 (15) | C68—C84—C85 | 119.41 (16) |
C3—C14—C13 | 107.98 (13) | C83—C84—C85 | 108.22 (15) |
C14—C15—C16 | 119.92 (14) | C86—C85—C84 | 120.55 (15) |
C14—C15—C32 | 119.81 (15) | C86—C85—C101 | 120.26 (15) |
C16—C15—C32 | 107.99 (14) | C84—C85—C101 | 107.15 (16) |
C17—C16—C34 | 119.81 (14) | C85—C86—C87 | 120.29 (16) |
C17—C16—C15 | 120.21 (14) | C85—C86—C70 | 119.90 (15) |
C34—C16—C15 | 107.83 (13) | C87—C86—C70 | 107.75 (16) |
C16—C17—C18 | 120.14 (14) | C103—C87—C86 | 119.79 (17) |
C16—C17—C4 | 119.70 (14) | C103—C87—C88 | 119.97 (16) |
C18—C17—C4 | 108.21 (13) | C86—C87—C88 | 108.33 (15) |
C36—C18—C17 | 120.12 (14) | C89—C88—C87 | 120.51 (16) |
C36—C18—C19 | 120.24 (14) | C89—C88—C71 | 119.39 (17) |
C17—C18—C19 | 107.49 (13) | C87—C88—C71 | 107.94 (15) |
C20—C19—C5 | 120.13 (14) | C88—C89—C90 | 120.75 (17) |
C20—C19—C18 | 119.65 (14) | C88—C89—C105 | 119.60 (17) |
C5—C19—C18 | 108.30 (13) | C90—C89—C105 | 107.83 (15) |
C19—C20—C21 | 119.75 (14) | C73—C90—C89 | 119.82 (17) |
C19—C20—C38 | 119.87 (14) | C73—C90—C91 | 119.83 (17) |
C21—C20—C38 | 108.29 (14) | C89—C90—C91 | 108.43 (15) |
C7—C21—C22 | 120.09 (14) | C92—C91—C90 | 120.25 (16) |
C7—C21—C20 | 120.19 (14) | C92—C91—C106 | 119.63 (16) |
C22—C21—C20 | 107.79 (13) | C90—C91—C106 | 107.74 (16) |
C23—C22—C21 | 119.97 (14) | C91—C92—C93 | 120.18 (15) |
C23—C22—C39 | 120.06 (14) | C91—C92—C75 | 119.66 (16) |
C21—C22—C39 | 108.06 (13) | C93—C92—C75 | 108.24 (16) |
C22—C23—C24 | 120.13 (14) | C108—C93—C92 | 120.15 (15) |
C22—C23—C40 | 119.80 (14) | C108—C93—C94 | 119.76 (16) |
C24—C23—C40 | 107.84 (14) | C92—C93—C94 | 107.99 (15) |
C8—C24—C23 | 120.05 (14) | C95—C94—C93 | 120.22 (15) |
C8—C24—C25 | 119.86 (14) | C95—C94—C76 | 120.40 (16) |
C23—C24—C25 | 108.27 (14) | C93—C94—C76 | 107.33 (16) |
C26—C25—C24 | 120.01 (14) | C94—C95—C96 | 120.26 (16) |
C26—C25—C41 | 120.02 (14) | C94—C95—C110 | 120.03 (15) |
C24—C25—C41 | 107.90 (14) | C96—C95—C110 | 107.46 (16) |
C25—C26—C10 | 120.25 (14) | C78—C96—C97 | 119.85 (16) |
C25—C26—C27 | 119.88 (14) | C78—C96—C95 | 119.70 (18) |
C10—C26—C27 | 107.93 (13) | C97—C96—C95 | 108.46 (15) |
C43—C27—C26 | 120.12 (14) | C98—C97—C96 | 120.90 (16) |
C43—C27—C28 | 119.96 (14) | C98—C97—C111 | 119.27 (17) |
C26—C27—C28 | 107.99 (13) | C96—C97—C111 | 107.74 (16) |
C29—C28—C11 | 119.91 (14) | C97—C98—C99 | 120.91 (16) |
C29—C28—C27 | 119.92 (14) | C97—C98—C80 | 119.40 (17) |
C11—C28—C27 | 108.11 (13) | C99—C98—C80 | 107.90 (16) |
C28—C29—C45 | 120.10 (14) | C113—C99—C98 | 119.91 (17) |
C28—C29—C30 | 119.96 (14) | C113—C99—C82 | 119.73 (17) |
C45—C29—C30 | 107.81 (13) | C98—C99—C82 | 108.41 (15) |
C13—C30—C29 | 119.93 (14) | C114—C100—C101 | 119.91 (16) |
C13—C30—C31 | 119.91 (14) | C114—C100—C83 | 120.20 (17) |
C29—C30—C31 | 108.02 (14) | C101—C100—C83 | 107.76 (16) |
C32—C31—C46 | 120.03 (14) | C102—C101—C100 | 120.17 (17) |
C32—C31—C30 | 119.87 (14) | C102—C101—C85 | 119.33 (17) |
C46—C31—C30 | 108.06 (13) | C100—C101—C85 | 108.57 (15) |
C31—C32—C33 | 120.19 (14) | C101—C102—C103 | 119.73 (16) |
C31—C32—C15 | 120.24 (14) | C101—C102—C116 | 120.09 (17) |
C33—C32—C15 | 107.82 (14) | C103—C102—C116 | 108.11 (14) |
C48—C33—C32 | 120.04 (14) | C87—C103—C102 | 120.61 (16) |
C48—C33—C34 | 119.77 (15) | C87—C103—C104 | 119.63 (17) |
C32—C33—C34 | 108.27 (14) | C102—C103—C104 | 107.91 (15) |
C35—C34—C33 | 119.74 (14) | C105—C104—C117 | 120.12 (15) |
C35—C34—C16 | 119.95 (14) | C105—C104—C103 | 120.20 (16) |
C33—C34—C16 | 108.08 (14) | C117—C104—C103 | 107.65 (15) |
C34—C35—C36 | 120.02 (14) | C104—C105—C106 | 120.41 (15) |
C34—C35—C50 | 120.34 (14) | C104—C105—C89 | 120.08 (16) |
C36—C35—C50 | 107.75 (14) | C106—C105—C89 | 107.70 (15) |
C18—C36—C35 | 119.96 (14) | C107—C106—C105 | 119.84 (15) |
C18—C36—C37 | 119.88 (14) | C107—C106—C91 | 120.10 (15) |
C35—C36—C37 | 107.99 (14) | C105—C106—C91 | 108.30 (15) |
C38—C37—C51 | 119.86 (14) | C106—C107—C118 | 120.09 (14) |
C38—C37—C36 | 119.89 (14) | C106—C107—C108 | 120.29 (15) |
C51—C37—C36 | 108.17 (14) | C118—C107—C108 | 107.54 (14) |
C37—C38—C39 | 120.27 (14) | C93—C108—C109 | 120.13 (15) |
C37—C38—C20 | 120.46 (14) | C93—C108—C107 | 119.63 (15) |
C39—C38—C20 | 107.68 (14) | C109—C108—C107 | 108.31 (13) |
C53—C39—C38 | 119.93 (14) | C110—C109—C108 | 120.55 (15) |
C53—C39—C22 | 120.00 (14) | C110—C109—C119 | 119.72 (14) |
C38—C39—C22 | 108.19 (14) | C108—C109—C119 | 107.68 (13) |
C54—C40—C41 | 120.08 (14) | C109—C110—C111 | 120.41 (15) |
C54—C40—C23 | 120.08 (14) | C109—C110—C95 | 119.30 (16) |
C41—C40—C23 | 107.92 (14) | C111—C110—C95 | 108.41 (15) |
C42—C41—C40 | 120.16 (14) | C112—C111—C110 | 120.19 (15) |
C42—C41—C25 | 119.95 (14) | C112—C111—C97 | 119.96 (16) |
C40—C41—C25 | 108.06 (13) | C110—C111—C97 | 107.93 (16) |
C41—C42—C43 | 119.84 (14) | C111—C112—C120 | 120.13 (15) |
C41—C42—C56 | 119.81 (14) | C111—C112—C113 | 120.36 (16) |
C43—C42—C56 | 108.24 (13) | C120—C112—C113 | 107.92 (15) |
C27—C43—C42 | 120.19 (14) | C99—C113—C114 | 120.24 (17) |
C27—C43—C44 | 120.03 (14) | C99—C113—C112 | 119.60 (17) |
C42—C43—C44 | 107.79 (13) | C114—C113—C112 | 108.12 (15) |
C45—C44—C57 | 120.21 (14) | C100—C114—C113 | 120.10 (16) |
C45—C44—C43 | 119.95 (14) | C100—C114—C115 | 120.09 (17) |
C57—C44—C43 | 108.01 (13) | C113—C114—C115 | 107.91 (15) |
C44—C45—C29 | 120.02 (14) | C116—C115—C120 | 119.74 (14) |
C44—C45—C46 | 119.72 (14) | C116—C115—C114 | 119.84 (16) |
C29—C45—C46 | 108.33 (13) | C120—C115—C114 | 108.01 (15) |
C47—C46—C31 | 120.02 (14) | C115—C116—C117 | 120.07 (14) |
C47—C46—C45 | 120.16 (14) | C115—C116—C102 | 119.90 (15) |
C31—C46—C45 | 107.79 (13) | C117—C116—C102 | 108.17 (15) |
C46—C47—C58 | 120.11 (14) | C118—C117—C116 | 120.03 (15) |
C46—C47—C48 | 119.75 (14) | C118—C117—C104 | 119.60 (15) |
C58—C47—C48 | 108.08 (14) | C116—C117—C104 | 108.16 (14) |
C33—C48—C49 | 120.51 (14) | C117—C118—C119 | 119.77 (14) |
C33—C48—C47 | 119.96 (14) | C117—C118—C107 | 119.95 (15) |
C49—C48—C47 | 107.47 (13) | C119—C118—C107 | 108.35 (13) |
C50—C49—C48 | 119.79 (15) | C120—C119—C118 | 120.15 (14) |
C50—C49—C59 | 119.99 (15) | C120—C119—C109 | 119.73 (14) |
C48—C49—C59 | 108.54 (14) | C118—C119—C109 | 108.12 (13) |
C49—C50—C51 | 119.81 (15) | C119—C120—C115 | 120.24 (15) |
C49—C50—C35 | 119.84 (15) | C119—C120—C112 | 119.82 (14) |
C51—C50—C35 | 108.30 (13) | C115—C120—C112 | 108.05 (14) |
C52—C51—C50 | 120.51 (14) | C126—C121—C122 | 119.97 (15) |
C52—C51—C37 | 119.72 (14) | C123—C122—C121 | 119.72 (15) |
C50—C51—C37 | 107.78 (14) | C124—C123—C122 | 120.23 (14) |
C51—C52—C53 | 120.19 (14) | C123—C124—C125 | 120.09 (15) |
C51—C52—C60 | 119.52 (14) | C124—C125—C126 | 119.93 (15) |
C53—C52—C60 | 108.20 (14) | C125—C126—C121 | 120.05 (14) |
C39—C53—C52 | 120.03 (14) | C132—C127—C128 | 119.99 (14) |
C39—C53—C54 | 120.01 (14) | C129—C128—C127 | 119.72 (14) |
C52—C53—C54 | 107.88 (14) | C128—C129—C130 | 120.16 (13) |
C40—C54—C55 | 120.04 (15) | C129—C130—C131 | 120.16 (14) |
C40—C54—C53 | 120.05 (15) | C132—C131—C130 | 119.56 (14) |
C55—C54—C53 | 108.11 (14) | C127—C132—C131 | 120.40 (14) |
C56—C55—C60 | 120.13 (14) | C134—C133—C138 | 119.87 (16) |
C56—C55—C54 | 119.97 (14) | C135—C134—C133 | 120.08 (14) |
C60—C55—C54 | 107.70 (14) | C134—C135—C136 | 120.01 (14) |
C55—C56—C42 | 119.94 (14) | C135—C136—C137 | 119.85 (16) |
C55—C56—C57 | 120.04 (14) | C138—C137—C136 | 120.04 (14) |
C42—C56—C57 | 108.18 (13) | C137—C138—C133 | 120.14 (14) |
C58—C57—C56 | 119.79 (14) | C144—C139—C140 | 119.93 (15) |
C58—C57—C44 | 120.25 (13) | C141—C140—C139 | 119.81 (15) |
C56—C57—C44 | 107.78 (13) | C142—C141—C140 | 119.85 (15) |
C57—C58—C59 | 119.86 (14) | C141—C142—C143 | 120.52 (15) |
C57—C58—C47 | 119.55 (14) | C142—C143—C144 | 119.36 (15) |
C59—C58—C47 | 108.53 (13) | C139—C144—C143 | 120.51 (14) |
C60—C59—C58 | 120.52 (14) | C146—C145—C150 | 119.93 (16) |
C60—C59—C49 | 119.97 (14) | C145—C146—C147 | 120.16 (15) |
C58—C59—C49 | 107.37 (14) | C148—C147—C146 | 119.70 (17) |
C59—C60—C55 | 119.66 (14) | C149—C148—C147 | 120.15 (16) |
C59—C60—C52 | 120.19 (14) | C150—C149—C148 | 119.94 (15) |
C55—C60—C52 | 108.11 (14) | C149—C150—C145 | 120.12 (17) |
C62—C61—C66 | 120.25 (14) | C152—C151—C156 | 119.97 (15) |
C62—C61—C69 | 119.57 (15) | C151—C152—C153 | 119.83 (14) |
C66—C61—C69 | 108.27 (14) | C154—C153—C152 | 119.99 (13) |
C61—C62—C63 | 120.01 (15) | C153—C154—C155 | 120.39 (14) |
C61—C62—C72 | 120.00 (15) | C156—C155—C154 | 119.42 (14) |
C63—C62—C72 | 107.68 (15) | C155—C156—C151 | 120.39 (14) |
C64—C63—C74 | 120.20 (16) | C6A—C1A—C2A | 120.4 (8) |
C64—C63—C62 | 119.67 (15) | C3A—C2A—C1A | 118.7 (6) |
C74—C63—C62 | 107.93 (16) | C4A—C3A—C2A | 120.0 (3) |
C63—C64—C65 | 120.42 (15) | C3A—C4A—C5A | 120.9 (3) |
C63—C64—C77 | 119.79 (16) | C4A—C5A—C6A | 119.6 (3) |
C65—C64—C77 | 107.96 (16) | C1A—C6A—C5A | 120.4 (6) |
C66—C65—C64 | 119.91 (16) | C8A—C7A—C12A | 118.5 (4) |
C66—C65—C79 | 119.60 (15) | C7A—C8A—C9A | 121.0 (4) |
C64—C65—C79 | 108.25 (15) | C10A—C9A—C8A | 118.0 (4) |
C65—C66—C61 | 119.74 (15) | C11A—C10A—C9A | 120.7 (4) |
C65—C66—C67 | 120.22 (15) | C10A—C11A—C12A | 122.0 (3) |
C61—C66—C67 | 108.28 (13) | C11A—C12A—C7A | 119.6 (4) |
C81—C67—C66 | 119.71 (15) | C2B—C1B—C6B | 119.8 (9) |
C81—C67—C68 | 120.46 (15) | C1B—C2B—C3B | 118.9 (7) |
C66—C67—C68 | 107.49 (14) | C4B—C3B—C2B | 121.4 (5) |
C84—C68—C69 | 120.41 (15) | C5B—C4B—C3B | 121.2 (5) |
C84—C68—C67 | 119.54 (16) | C4B—C5B—C6B | 120.9 (5) |
C69—C68—C67 | 108.33 (14) | C5B—C6B—C1B | 117.7 (6) |
C70—C69—C68 | 120.21 (15) | C8B—C7B—C12B | 118.9 (6) |
C70—C69—C61 | 119.79 (15) | C9B—C8B—C7B | 120.3 (5) |
C68—C69—C61 | 107.62 (13) | C8B—C9B—C10B | 120.9 (5) |
C69—C70—C71 | 120.70 (15) | C9B—C10B—C11B | 120.6 (5) |
C69—C70—C86 | 119.51 (16) | C12B—C11B—C10B | 117.2 (6) |
C71—C70—C86 | 107.96 (15) | C11B—C12B—C7B | 122.2 (6) |
Crystal data top
C60·4(C6H6) | Z = 4 |
Mr = 1033.03 | F(000) = 2112 |
Triclinic, P1 | Dx = 1.525 Mg m−3 |
a = 9.8842 (12) Å | Mo Kα radiation, λ = 0.71073 Å |
b = 15.0159 (19) Å | Cell parameters from 788 reflections |
c = 34.691 (4) Å | θ = 2.6–22.0° |
α = 65.377 (3)° | µ = 0.09 mm−1 |
β = 88.098 (3)° | T = 13 K |
γ = 74.812 (2)° | Needle, black |
V = 4500.2 (10) Å3 | 0.35 × 0.09 × 0.08 mm |
Data collection top
Bruker SMART 1000 diffractometer | 6542 reflections with I > 2σ(I) |
Radiation source: fine-focus sealed tube | Rint = 0.055 |
Graphite monochromator | θmax = 27.5°, θmin = 1.9° |
Detector resolution: 8.3 pixels mm-1 | h = −12→12 |
ω scans | k = −17→19 |
20798 measured reflections | l = −45→45 |
20479 independent reflections | |
Refinement top
Refinement on F2 | Primary atom site location: structure-invariant direct methods |
Least-squares matrix: full | Secondary atom site location: difference Fourier map |
R[F2 > 2σ(F2)] = 0.050 | Hydrogen site location: inferred from neighbouring sites |
wR(F2) = 0.091 | H-atom parameters constrained |
S = 0.71 | w = 1/[σ2(Fo2) + (0.0142P)2] where P = (Fo2 + 2Fc2)/3 |
20479 reflections | (Δ/σ)max = 0.007 |
1501 parameters | Δρmax = 0.25 e Å−3 |
0 restraints | Δρmin = −0.23 e Å−3 |
Special details top
Geometry. All e.s.d.'s (except the e.s.d. in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell e.s.d.'s are taken
into account individually in the estimation of e.s.d.'s in distances, angles
and torsion angles; correlations between e.s.d.'s in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell e.s.d.'s is used for estimating e.s.d.'s involving l.s.
planes. |
Refinement. Refinement of F2 against ALL reflections. The weighted R-factor
wR and goodness of fit S are based on F2, conventional
R-factors R are based on F, with F set to zero for
negative F2. The threshold expression of F2 >
σ(F2) is used only for calculating R-factors(gt) etc.
and is not relevant to the choice of reflections for refinement.
R-factors based on F2 are statistically about twice as large
as those based on F, and R- factors based on ALL data will be
even larger. |
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top | x | y | z | Uiso*/Ueq | Occ. (<1) |
C1 | 0.1251 (4) | 0.3795 (3) | 0.86165 (11) | 0.0241 (9) | |
C2 | 0.2555 (4) | 0.3968 (3) | 0.86339 (11) | 0.0279 (10) | |
C3 | 0.3606 (4) | 0.3276 (2) | 0.89820 (10) | 0.0243 (9) | |
C4 | 0.3310 (4) | 0.2440 (2) | 0.93002 (10) | 0.0193 (8) | |
C5 | 0.1951 (4) | 0.2249 (3) | 0.92865 (10) | 0.0187 (8) | |
C6 | 0.0936 (4) | 0.2902 (3) | 0.89567 (10) | 0.0247 (9) | |
C7 | 0.0111 (4) | 0.2510 (3) | 0.87619 (11) | 0.0255 (9) | |
C8 | −0.0105 (4) | 0.3146 (3) | 0.83047 (11) | 0.0277 (9) | |
C9 | 0.0608 (4) | 0.3940 (3) | 0.82156 (11) | 0.0281 (9) | |
C10 | 0.1297 (4) | 0.4258 (2) | 0.78510 (10) | 0.0262 (9) | |
C11 | 0.2651 (4) | 0.4448 (2) | 0.78642 (10) | 0.0231 (9) | |
C12 | 0.3276 (4) | 0.4310 (3) | 0.82436 (11) | 0.0265 (9) | |
C13 | 0.4757 (4) | 0.3828 (3) | 0.83574 (11) | 0.0271 (10) | |
C14 | 0.4972 (4) | 0.3190 (3) | 0.88124 (11) | 0.0255 (9) | |
C15 | 0.5978 (4) | 0.2267 (3) | 0.89758 (10) | 0.0263 (10) | |
C16 | 0.5686 (4) | 0.1379 (3) | 0.93123 (10) | 0.0213 (9) | |
C17 | 0.4375 (4) | 0.1465 (3) | 0.94711 (10) | 0.0167 (8) | |
C18 | 0.3674 (4) | 0.0666 (2) | 0.95617 (9) | 0.0162 (8) | |
C19 | 0.2177 (4) | 0.1152 (3) | 0.94457 (10) | 0.0178 (8) | |
C20 | 0.1391 (4) | 0.0768 (3) | 0.92639 (10) | 0.0209 (9) | |
C21 | 0.0333 (4) | 0.1465 (3) | 0.89129 (11) | 0.0251 (9) | |
C22 | 0.0354 (4) | 0.1011 (3) | 0.86151 (11) | 0.0272 (10) | |
C23 | 0.0143 (4) | 0.1624 (3) | 0.81842 (11) | 0.0276 (10) | |
C24 | −0.0075 (3) | 0.2704 (3) | 0.80221 (10) | 0.0260 (9) | |
C25 | 0.0638 (3) | 0.3046 (3) | 0.76370 (10) | 0.0225 (9) | |
C26 | 0.1304 (4) | 0.3805 (2) | 0.75511 (10) | 0.0192 (8) | |
C27 | 0.2668 (4) | 0.3713 (2) | 0.73841 (9) | 0.0169 (8) | |
C28 | 0.3501 (4) | 0.4114 (2) | 0.75747 (9) | 0.0208 (8) | |
C29 | 0.4926 (4) | 0.3658 (3) | 0.76779 (10) | 0.0221 (9) | |
C30 | 0.5564 (4) | 0.3507 (3) | 0.80857 (10) | 0.0253 (9) | |
C31 | 0.6633 (4) | 0.2535 (3) | 0.82473 (11) | 0.0264 (10) | |
C32 | 0.6839 (4) | 0.1920 (3) | 0.86819 (11) | 0.0281 (10) | |
C33 | 0.7049 (3) | 0.0845 (3) | 0.88395 (11) | 0.0279 (9) | |
C34 | 0.6340 (3) | 0.0498 (3) | 0.92307 (10) | 0.0228 (9) | |
C35 | 0.5678 (4) | −0.0258 (3) | 0.93123 (10) | 0.0221 (9) | |
C36 | 0.4308 (4) | −0.0174 (3) | 0.94829 (10) | 0.0202 (8) | |
C37 | 0.3487 (4) | −0.0572 (2) | 0.92923 (10) | 0.0221 (8) | |
C38 | 0.2070 (4) | −0.0111 (3) | 0.91831 (10) | 0.0237 (9) | |
C39 | 0.1418 (4) | 0.0037 (3) | 0.87817 (11) | 0.0281 (10) | |
C40 | 0.1009 (4) | 0.1273 (3) | 0.78936 (11) | 0.0295 (10) | |
C41 | 0.1306 (4) | 0.2162 (3) | 0.75579 (10) | 0.0213 (9) | |
C42 | 0.2607 (4) | 0.2073 (3) | 0.73982 (10) | 0.0202 (8) | |
C43 | 0.3305 (4) | 0.2869 (2) | 0.73087 (9) | 0.0151 (8) | |
C44 | 0.4809 (4) | 0.2381 (3) | 0.74219 (10) | 0.0178 (8) | |
C45 | 0.5590 (4) | 0.2769 (3) | 0.76025 (10) | 0.0196 (8) | |
C46 | 0.6653 (4) | 0.2076 (3) | 0.79535 (10) | 0.0232 (9) | |
C47 | 0.6868 (4) | 0.1030 (3) | 0.81047 (11) | 0.0267 (9) | |
C48 | 0.7067 (3) | 0.0398 (3) | 0.85604 (10) | 0.0275 (9) | |
C49 | 0.6357 (4) | −0.0395 (3) | 0.86506 (12) | 0.0309 (10) | |
C50 | 0.5676 (4) | −0.0713 (2) | 0.90160 (10) | 0.0259 (9) | |
C51 | 0.4332 (4) | −0.0908 (2) | 0.90010 (10) | 0.0262 (9) | |
C52 | 0.3706 (4) | −0.0772 (2) | 0.86214 (11) | 0.0280 (10) | |
C53 | 0.2218 (4) | −0.0284 (3) | 0.85083 (11) | 0.0303 (10) | |
C54 | 0.2022 (4) | 0.0351 (3) | 0.80536 (11) | 0.0297 (10) | |
C55 | 0.3379 (4) | 0.0257 (2) | 0.78837 (10) | 0.0277 (9) | |
C56 | 0.3684 (4) | 0.1097 (2) | 0.75665 (10) | 0.0218 (9) | |
C57 | 0.5045 (4) | 0.1283 (3) | 0.75811 (10) | 0.0221 (9) | |
C58 | 0.6028 (4) | 0.0638 (3) | 0.79133 (11) | 0.0252 (9) | |
C59 | 0.5720 (4) | −0.0251 (3) | 0.82499 (11) | 0.0286 (10) | |
C60 | 0.4439 (5) | −0.0429 (3) | 0.82318 (11) | 0.0308 (10) | |
C61 | 0.4865 (4) | 0.2353 (3) | 0.24440 (10) | 0.0205 (9) | |
C62 | 0.5258 (5) | 0.1296 (3) | 0.26240 (11) | 0.0310 (10) | |
C63 | 0.6320 (4) | 0.0720 (3) | 0.29819 (12) | 0.0402 (12) | |
C64 | 0.6950 (4) | 0.1231 (3) | 0.31405 (12) | 0.0411 (12) | |
C65 | 0.6552 (4) | 0.2339 (3) | 0.29541 (11) | 0.0337 (11) | |
C66 | 0.5525 (4) | 0.2889 (3) | 0.26139 (10) | 0.0254 (9) | |
C67 | 0.4463 (4) | 0.3787 (3) | 0.25956 (10) | 0.0206 (9) | |
C68 | 0.3141 (4) | 0.3796 (2) | 0.24179 (10) | 0.0208 (8) | |
C69 | 0.3397 (4) | 0.2902 (3) | 0.23236 (10) | 0.0182 (8) | |
C70 | 0.2410 (4) | 0.2362 (3) | 0.23917 (10) | 0.0291 (10) | |
C71 | 0.2830 (5) | 0.1268 (3) | 0.25824 (11) | 0.0417 (12) | |
C72 | 0.4200 (5) | 0.0754 (3) | 0.26960 (11) | 0.0389 (11) | |
C73 | 0.4604 (6) | −0.0163 (3) | 0.30992 (13) | 0.0514 (14) | |
C74 | 0.5913 (5) | −0.0176 (3) | 0.32731 (13) | 0.0455 (13) | |
C75 | 0.6151 (5) | −0.0504 (3) | 0.37094 (13) | 0.0441 (12) | |
C76 | 0.6803 (4) | 0.0022 (3) | 0.38779 (13) | 0.0511 (13) | |
C77 | 0.7197 (4) | 0.0869 (4) | 0.35979 (12) | 0.0501 (14) | |
C78 | 0.6943 (4) | 0.1768 (4) | 0.36959 (12) | 0.0470 (14) | |
C79 | 0.6544 (4) | 0.2663 (4) | 0.32948 (12) | 0.0415 (13) | |
C80 | 0.5511 (5) | 0.3529 (4) | 0.32732 (12) | 0.0424 (13) | |
C81 | 0.4477 (4) | 0.4083 (3) | 0.29198 (10) | 0.0310 (10) | |
C82 | 0.3145 (5) | 0.4427 (3) | 0.30847 (12) | 0.0336 (10) | |
C83 | 0.1895 (4) | 0.4441 (3) | 0.29092 (11) | 0.0304 (10) | |
C84 | 0.1890 (4) | 0.4106 (2) | 0.25738 (11) | 0.0279 (9) | |
C85 | 0.0840 (4) | 0.3564 (3) | 0.26384 (11) | 0.0298 (10) | |
C86 | 0.1061 (4) | 0.2718 (3) | 0.25576 (11) | 0.0341 (11) | |
C87 | 0.0690 (5) | 0.1816 (3) | 0.28447 (12) | 0.0439 (13) | |
C88 | 0.1731 (5) | 0.0931 (3) | 0.28645 (11) | 0.0413 (13) | |
C89 | 0.2141 (5) | 0.0072 (3) | 0.32403 (12) | 0.0439 (13) | |
C90 | 0.3610 (6) | −0.0493 (3) | 0.33670 (12) | 0.0457 (13) | |
C91 | 0.3853 (5) | −0.0839 (3) | 0.38184 (12) | 0.0376 (11) | |
C92 | 0.5094 (5) | −0.0856 (3) | 0.39936 (11) | 0.0349 (11) | |
C93 | 0.5102 (4) | −0.0526 (3) | 0.43307 (10) | 0.0309 (10) | |
C94 | 0.6159 (4) | 0.0016 (3) | 0.42600 (11) | 0.0339 (11) | |
C95 | 0.5927 (4) | 0.0867 (4) | 0.43451 (11) | 0.0386 (12) | |
C96 | 0.6323 (5) | 0.1750 (4) | 0.40599 (13) | 0.0502 (14) | |
C97 | 0.5268 (5) | 0.2651 (4) | 0.40338 (12) | 0.0447 (13) | |
C98 | 0.4879 (5) | 0.3498 (3) | 0.36630 (13) | 0.0457 (13) | |
C99 | 0.3411 (5) | 0.4065 (3) | 0.35367 (12) | 0.0438 (12) | |
C100 | 0.0832 (4) | 0.4091 (3) | 0.31931 (13) | 0.0392 (11) | |
C101 | 0.0169 (4) | 0.3564 (3) | 0.30257 (12) | 0.0397 (11) | |
C102 | −0.0210 (4) | 0.2714 (3) | 0.33025 (12) | 0.0400 (12) | |
C103 | 0.0050 (4) | 0.1814 (3) | 0.32067 (12) | 0.0384 (12) | |
C104 | 0.0460 (4) | 0.0907 (3) | 0.36091 (12) | 0.0356 (12) | |
C105 | 0.1485 (5) | 0.0050 (3) | 0.36316 (11) | 0.0361 (12) | |
C106 | 0.2532 (4) | −0.0500 (2) | 0.39807 (11) | 0.0296 (9) | |
C107 | 0.2543 (4) | −0.0198 (2) | 0.43033 (10) | 0.0214 (9) | |
C108 | 0.3875 (4) | −0.0206 (3) | 0.44817 (10) | 0.0208 (8) | |
C109 | 0.3598 (4) | 0.0679 (3) | 0.45739 (10) | 0.0202 (9) | |
C110 | 0.4594 (4) | 0.1213 (3) | 0.45075 (10) | 0.0299 (10) | |
C111 | 0.4193 (5) | 0.2297 (3) | 0.43195 (11) | 0.0407 (12) | |
C112 | 0.2818 (5) | 0.2813 (3) | 0.42053 (11) | 0.0365 (11) | |
C113 | 0.2394 (5) | 0.3741 (3) | 0.38014 (12) | 0.0433 (12) | |
C114 | 0.1074 (5) | 0.3747 (3) | 0.36279 (13) | 0.0385 (11) | |
C115 | 0.0684 (4) | 0.2855 (3) | 0.39190 (12) | 0.0337 (10) | |
C116 | 0.0046 (4) | 0.2343 (3) | 0.37606 (12) | 0.0340 (11) | |
C117 | 0.0447 (4) | 0.1246 (3) | 0.39463 (11) | 0.0275 (10) | |
C118 | 0.1481 (4) | 0.0696 (3) | 0.42839 (10) | 0.0204 (9) | |
C119 | 0.2133 (4) | 0.1229 (3) | 0.44537 (10) | 0.0187 (8) | |
C120 | 0.1740 (4) | 0.2285 (3) | 0.42722 (11) | 0.0285 (10) | |
C121 | 0.4089 (3) | 0.3747 (2) | 0.59091 (10) | 0.0194 (8) | |
H12A | 0.4473 | 0.3263 | 0.5797 | 0.023* | |
C122 | 0.4785 (4) | 0.3728 (3) | 0.62558 (10) | 0.0197 (8) | |
H12B | 0.5653 | 0.3229 | 0.6381 | 0.024* | |
C123 | 0.4224 (3) | 0.4428 (2) | 0.64178 (10) | 0.0169 (8) | |
H12C | 0.4708 | 0.4411 | 0.6654 | 0.020* | |
C124 | 0.2958 (4) | 0.5158 (3) | 0.62383 (10) | 0.0191 (8) | |
H12D | 0.2573 | 0.5638 | 0.6352 | 0.023* | |
C125 | 0.2257 (3) | 0.5184 (2) | 0.58939 (10) | 0.0189 (8) | |
H12E | 0.1387 | 0.5683 | 0.5770 | 0.023* | |
C126 | 0.2823 (3) | 0.4484 (2) | 0.57288 (9) | 0.0171 (8) | |
H12F | 0.2343 | 0.4508 | 0.5491 | 0.021* | |
C127 | 0.2680 (3) | 0.4931 (2) | 0.44653 (10) | 0.0176 (8) | |
H12G | 0.2729 | 0.5559 | 0.4242 | 0.021* | |
C128 | 0.3908 (3) | 0.4191 (2) | 0.46851 (9) | 0.0168 (8) | |
H12H | 0.4798 | 0.4315 | 0.4612 | 0.020* | |
C129 | 0.3837 (3) | 0.3273 (2) | 0.50102 (9) | 0.0153 (8) | |
H12I | 0.4675 | 0.2769 | 0.5161 | 0.018* | |
C130 | 0.2534 (3) | 0.3097 (3) | 0.51143 (10) | 0.0166 (8) | |
H13A | 0.2480 | 0.2470 | 0.5337 | 0.020* | |
C131 | 0.1315 (3) | 0.3832 (2) | 0.48955 (9) | 0.0175 (8) | |
H13B | 0.0425 | 0.3708 | 0.4966 | 0.021* | |
C132 | 0.1392 (3) | 0.4747 (2) | 0.45736 (10) | 0.0172 (8) | |
H13C | 0.0552 | 0.5252 | 0.4426 | 0.021* | |
C133 | 0.8711 (3) | 0.2486 (2) | 0.55842 (10) | 0.0170 (8) | |
H13D | 0.8629 | 0.2722 | 0.5802 | 0.020* | |
C134 | 0.7658 (3) | 0.2904 (2) | 0.52547 (9) | 0.0166 (8) | |
H13E | 0.6865 | 0.3438 | 0.5242 | 0.020* | |
C135 | 0.7769 (4) | 0.2538 (2) | 0.49432 (10) | 0.0197 (8) | |
H13F | 0.7041 | 0.2816 | 0.4720 | 0.024* | |
C136 | 0.8927 (4) | 0.1775 (2) | 0.49577 (10) | 0.0189 (8) | |
H13G | 0.8997 | 0.1529 | 0.4744 | 0.023* | |
C137 | 0.9995 (3) | 0.1364 (2) | 0.52839 (9) | 0.0177 (8) | |
H13H | 1.0797 | 0.0840 | 0.5293 | 0.021* | |
C138 | 0.9884 (3) | 0.1724 (2) | 0.55958 (10) | 0.0177 (8) | |
H13I | 1.0614 | 0.1447 | 0.5818 | 0.021* | |
C139 | 0.3034 (4) | 0.5127 (2) | 0.12325 (10) | 0.0180 (8) | |
H13J | 0.2714 | 0.5628 | 0.1339 | 0.022* | |
C140 | 0.2250 (3) | 0.5144 (2) | 0.09068 (10) | 0.0188 (8) | |
H14A | 0.1382 | 0.5652 | 0.0792 | 0.023* | |
C141 | 0.2723 (4) | 0.4423 (2) | 0.07451 (10) | 0.0205 (8) | |
H14B | 0.2199 | 0.4451 | 0.0514 | 0.025* | |
C142 | 0.3974 (4) | 0.3655 (2) | 0.09248 (9) | 0.0191 (8) | |
H14C | 0.4288 | 0.3146 | 0.0822 | 0.023* | |
C143 | 0.4753 (4) | 0.3637 (3) | 0.12527 (10) | 0.0195 (8) | |
H14D | 0.5606 | 0.3118 | 0.1375 | 0.023* | |
C144 | 0.4287 (4) | 0.4379 (2) | 0.14030 (10) | 0.0188 (8) | |
H14E | 0.4833 | 0.4373 | 0.1625 | 0.023* | |
C145 | 1.0114 (3) | 0.1362 (2) | 0.02542 (10) | 0.0220 (8) | |
H14F | 1.0917 | 0.0850 | 0.0254 | 0.026* | |
C146 | 1.0028 (4) | 0.1698 (2) | 0.05753 (10) | 0.0219 (8) | |
H14G | 1.0769 | 0.1409 | 0.0795 | 0.026* | |
C147 | 0.8867 (4) | 0.2449 (2) | 0.05745 (10) | 0.0204 (9) | |
H14H | 0.8819 | 0.2681 | 0.0792 | 0.025* | |
C148 | 0.7772 (4) | 0.2867 (2) | 0.02567 (10) | 0.0221 (8) | |
H14I | 0.6972 | 0.3381 | 0.0257 | 0.026* | |
C149 | 0.7858 (4) | 0.2525 (2) | −0.00648 (10) | 0.0179 (8) | |
H14J | 0.7112 | 0.2807 | −0.0283 | 0.021* | |
C150 | 0.9025 (4) | 0.1777 (2) | −0.00660 (10) | 0.0221 (8) | |
H15A | 0.9082 | 0.1547 | −0.0285 | 0.026* | |
C151 | 0.2796 (4) | 0.4969 (3) | −0.05447 (10) | 0.0179 (8) | |
H15B | 0.2853 | 0.5604 | −0.0760 | 0.021* | |
C152 | 0.4011 (3) | 0.4241 (2) | −0.03243 (9) | 0.0158 (8) | |
H15C | 0.4899 | 0.4377 | −0.0385 | 0.019* | |
C153 | 0.3931 (3) | 0.3301 (2) | −0.00105 (9) | 0.0159 (8) | |
H15D | 0.4764 | 0.2793 | 0.0141 | 0.019* | |
C154 | 0.2632 (4) | 0.3115 (2) | 0.00772 (10) | 0.0164 (8) | |
H15E | 0.2576 | 0.2478 | 0.0291 | 0.020* | |
C155 | 0.1411 (3) | 0.3849 (2) | −0.01437 (10) | 0.0179 (8) | |
H15F | 0.0522 | 0.3714 | −0.0083 | 0.021* | |
C156 | 0.1493 (3) | 0.4787 (2) | −0.04561 (10) | 0.0184 (8) | |
H15G | 0.0660 | 0.5297 | −0.0607 | 0.022* | |
C1A | 0.9394 (10) | 0.3404 (7) | 0.6577 (3) | 0.017 (2)* | 0.50 |
H1A | 0.9300 | 0.4113 | 0.6471 | 0.021* | 0.50 |
C2A | 1.0514 (9) | 0.2774 (8) | 0.6478 (2) | 0.0195 (19)* | 0.50 |
H2A | 1.1165 | 0.3063 | 0.6292 | 0.023* | 0.50 |
C3A | 1.0694 (8) | 0.1739 (6) | 0.6644 (2) | 0.0102 (15)* | 0.50 |
H3A | 1.1474 | 0.1312 | 0.6581 | 0.012* | 0.50 |
C4A | 0.9721 (10) | 0.1329 (6) | 0.6906 (2) | 0.0130 (16)* | 0.50 |
H4A | 0.9832 | 0.0617 | 0.7019 | 0.016* | 0.50 |
C5A | 0.8585 (9) | 0.1943 (8) | 0.7005 (2) | 0.022 (2)* | 0.50 |
H5A | 0.7928 | 0.1654 | 0.7188 | 0.026* | 0.50 |
C6A | 0.8423 (10) | 0.2982 (7) | 0.6833 (3) | 0.022 (3)* | 0.50 |
H6A | 0.7633 | 0.3411 | 0.6893 | 0.027* | 0.50 |
C7A | 1.0092 (11) | 0.3190 (7) | 0.1496 (2) | 0.021 (2)* | 0.50 |
H7A | 1.0418 | 0.3763 | 0.1326 | 0.025* | 0.50 |
C8A | 0.8859 (10) | 0.3320 (7) | 0.1700 (3) | 0.029 (3)* | 0.50 |
H8A | 0.8341 | 0.3977 | 0.1671 | 0.035* | 0.50 |
C9A | 0.8411 (9) | 0.2472 (8) | 0.1945 (3) | 0.024 (2)* | 0.50 |
H9A | 0.7569 | 0.2548 | 0.2083 | 0.028* | 0.50 |
C10A | 0.9158 (12) | 0.1537 (7) | 0.1991 (2) | 0.022 (2)* | 0.50 |
H10A | 0.8855 | 0.0960 | 0.2171 | 0.026* | 0.50 |
C11A | 1.0327 (10) | 0.1402 (7) | 0.1787 (3) | 0.029 (2)* | 0.50 |
H11A | 1.0803 | 0.0740 | 0.1811 | 0.035* | 0.50 |
C12A | 1.0839 (8) | 0.2226 (7) | 0.1540 (2) | 0.0176 (16)* | 0.50 |
H12J | 1.1683 | 0.2131 | 0.1405 | 0.021* | 0.50 |
C1B | 0.9034 (9) | 0.3440 (7) | 0.6646 (3) | 0.015 (2)* | 0.50 |
H1B | 0.8590 | 0.4125 | 0.6596 | 0.018* | 0.50 |
C2B | 1.0300 (8) | 0.3203 (6) | 0.6473 (2) | 0.0134 (17)* | 0.50 |
H2B | 1.0739 | 0.3723 | 0.6316 | 0.016* | 0.50 |
C3B | 1.0906 (8) | 0.2230 (8) | 0.6529 (2) | 0.0217 (18)* | 0.50 |
H3B | 1.1748 | 0.2080 | 0.6401 | 0.026* | 0.50 |
C4B | 1.0306 (10) | 0.1449 (7) | 0.6772 (3) | 0.0199 (19)* | 0.50 |
H4B | 1.0740 | 0.0770 | 0.6811 | 0.024* | 0.50 |
C5B | 0.9064 (11) | 0.1670 (7) | 0.6959 (2) | 0.0178 (19)* | 0.50 |
H5B | 0.8660 | 0.1141 | 0.7132 | 0.021* | 0.50 |
C6B | 0.8425 (9) | 0.2671 (7) | 0.6890 (3) | 0.013 (2)* | 0.50 |
H6B | 0.7568 | 0.2831 | 0.7010 | 0.015* | 0.50 |
C7B | 0.8525 (9) | 0.1858 (7) | 0.2016 (2) | 0.0150 (17)* | 0.50 |
H7B | 0.7850 | 0.1537 | 0.2174 | 0.018* | 0.50 |
C8B | 0.9777 (10) | 0.1286 (6) | 0.1952 (3) | 0.0171 (19)* | 0.50 |
H8B | 0.9982 | 0.0564 | 0.2080 | 0.021* | 0.50 |
C9B | 1.0736 (8) | 0.1745 (7) | 0.1707 (2) | 0.0154 (16)* | 0.50 |
H9B | 1.1583 | 0.1336 | 0.1663 | 0.018* | 0.50 |
C10B | 1.0472 (9) | 0.2828 (8) | 0.1519 (2) | 0.0137 (19)* | 0.50 |
H10B | 1.1124 | 0.3150 | 0.1346 | 0.016* | 0.50 |
C11B | 0.9212 (9) | 0.3401 (6) | 0.1598 (2) | 0.0084 (18)* | 0.50 |
H11B | 0.9010 | 0.4121 | 0.1481 | 0.010* | 0.50 |
C12B | 0.8262 (8) | 0.2917 (7) | 0.1845 (2) | 0.0144 (18)* | 0.50 |
H12K | 0.7420 | 0.3312 | 0.1898 | 0.017* | 0.50 |
Atomic displacement parameters (Å2) top | U11 | U22 | U33 | U12 | U13 | U23 |
C1 | 0.027 (2) | 0.017 (2) | 0.023 (2) | 0.0093 (18) | −0.0007 (17) | −0.0119 (17) |
C2 | 0.052 (3) | 0.0114 (19) | 0.020 (2) | −0.0021 (19) | 0.0012 (19) | −0.0110 (16) |
C3 | 0.049 (3) | 0.0173 (19) | 0.0132 (19) | −0.0098 (19) | −0.0006 (17) | −0.0118 (15) |
C4 | 0.030 (2) | 0.019 (2) | 0.0118 (18) | −0.0078 (18) | 0.0022 (16) | −0.0090 (15) |
C5 | 0.021 (2) | 0.022 (2) | 0.0113 (19) | 0.0012 (17) | 0.0048 (15) | −0.0094 (16) |
C6 | 0.022 (2) | 0.032 (2) | 0.015 (2) | 0.0055 (18) | 0.0047 (16) | −0.0117 (17) |
C7 | 0.0067 (19) | 0.039 (2) | 0.023 (2) | 0.0010 (18) | 0.0070 (16) | −0.0101 (19) |
C8 | 0.0105 (19) | 0.039 (2) | 0.018 (2) | 0.0042 (18) | 0.0015 (16) | −0.0037 (18) |
C9 | 0.019 (2) | 0.026 (2) | 0.025 (2) | 0.0119 (18) | 0.0038 (17) | −0.0074 (18) |
C10 | 0.036 (2) | 0.0111 (19) | 0.017 (2) | 0.0076 (17) | 0.0000 (17) | 0.0000 (15) |
C11 | 0.035 (2) | 0.0073 (18) | 0.022 (2) | −0.0051 (17) | 0.0018 (17) | −0.0022 (15) |
C12 | 0.043 (3) | 0.013 (2) | 0.025 (2) | −0.0083 (19) | −0.0019 (19) | −0.0090 (17) |
C13 | 0.047 (3) | 0.022 (2) | 0.024 (2) | −0.026 (2) | 0.0036 (19) | −0.0105 (17) |
C14 | 0.041 (3) | 0.026 (2) | 0.021 (2) | −0.020 (2) | 0.0008 (18) | −0.0137 (17) |
C15 | 0.032 (2) | 0.036 (2) | 0.014 (2) | −0.024 (2) | −0.0043 (17) | −0.0036 (18) |
C16 | 0.020 (2) | 0.035 (2) | 0.0115 (19) | −0.0123 (19) | −0.0022 (15) | −0.0096 (17) |
C17 | 0.018 (2) | 0.021 (2) | 0.0117 (18) | −0.0032 (17) | −0.0008 (15) | −0.0088 (15) |
C18 | 0.023 (2) | 0.0174 (19) | 0.0047 (18) | −0.0066 (17) | 0.0013 (15) | −0.0011 (15) |
C19 | 0.016 (2) | 0.024 (2) | 0.0086 (18) | −0.0049 (17) | 0.0049 (15) | −0.0025 (15) |
C20 | 0.020 (2) | 0.029 (2) | 0.015 (2) | −0.0134 (19) | 0.0096 (16) | −0.0069 (17) |
C21 | 0.0090 (19) | 0.041 (3) | 0.019 (2) | −0.0113 (19) | 0.0026 (16) | −0.0047 (18) |
C22 | 0.020 (2) | 0.036 (3) | 0.024 (2) | −0.020 (2) | 0.0030 (17) | −0.0038 (19) |
C23 | 0.016 (2) | 0.047 (3) | 0.019 (2) | −0.020 (2) | −0.0016 (16) | −0.0062 (19) |
C24 | 0.0089 (18) | 0.045 (3) | 0.019 (2) | −0.0060 (18) | −0.0029 (15) | −0.0084 (18) |
C25 | 0.0119 (19) | 0.034 (2) | 0.0101 (19) | −0.0044 (18) | −0.0014 (14) | 0.0007 (16) |
C26 | 0.021 (2) | 0.0160 (19) | 0.0097 (18) | 0.0032 (16) | −0.0022 (15) | 0.0006 (15) |
C27 | 0.024 (2) | 0.0125 (18) | 0.0063 (17) | −0.0019 (16) | 0.0015 (15) | 0.0017 (14) |
C28 | 0.031 (2) | 0.0115 (19) | 0.0120 (19) | −0.0090 (18) | −0.0005 (16) | 0.0043 (15) |
C29 | 0.030 (2) | 0.021 (2) | 0.015 (2) | −0.0185 (19) | 0.0058 (16) | −0.0017 (16) |
C30 | 0.031 (2) | 0.028 (2) | 0.020 (2) | −0.026 (2) | 0.0029 (18) | −0.0038 (18) |
C31 | 0.017 (2) | 0.040 (2) | 0.017 (2) | −0.018 (2) | 0.0039 (16) | −0.0014 (18) |
C32 | 0.015 (2) | 0.047 (3) | 0.025 (2) | −0.016 (2) | 0.0016 (17) | −0.013 (2) |
C33 | 0.0091 (19) | 0.046 (3) | 0.018 (2) | 0.0006 (18) | −0.0030 (15) | −0.0075 (18) |
C34 | 0.0113 (19) | 0.038 (2) | 0.0105 (19) | −0.0025 (18) | −0.0009 (14) | −0.0049 (17) |
C35 | 0.021 (2) | 0.021 (2) | 0.0116 (19) | 0.0064 (17) | −0.0036 (16) | −0.0023 (15) |
C36 | 0.028 (2) | 0.0141 (19) | 0.0111 (19) | −0.0019 (17) | −0.0018 (15) | 0.0002 (15) |
C37 | 0.036 (2) | 0.0086 (18) | 0.0138 (19) | −0.0081 (17) | 0.0002 (17) | 0.0041 (14) |
C38 | 0.033 (2) | 0.022 (2) | 0.016 (2) | −0.0203 (19) | 0.0087 (17) | −0.0006 (16) |
C39 | 0.038 (2) | 0.032 (2) | 0.021 (2) | −0.029 (2) | 0.0034 (18) | −0.0063 (18) |
C40 | 0.035 (2) | 0.042 (3) | 0.021 (2) | −0.029 (2) | 0.0000 (18) | −0.0109 (19) |
C41 | 0.025 (2) | 0.027 (2) | 0.0102 (18) | −0.0124 (18) | −0.0073 (15) | −0.0019 (16) |
C42 | 0.026 (2) | 0.029 (2) | 0.0104 (19) | −0.0114 (18) | 0.0016 (15) | −0.0102 (16) |
C43 | 0.020 (2) | 0.0118 (18) | 0.0086 (18) | −0.0040 (17) | 0.0019 (15) | 0.0000 (14) |
C44 | 0.019 (2) | 0.022 (2) | 0.0107 (19) | −0.0063 (18) | 0.0075 (15) | −0.0055 (15) |
C45 | 0.016 (2) | 0.024 (2) | 0.0130 (19) | −0.0060 (17) | 0.0070 (15) | −0.0030 (16) |
C46 | 0.0088 (19) | 0.041 (2) | 0.014 (2) | −0.0071 (18) | 0.0072 (15) | −0.0057 (17) |
C47 | 0.010 (2) | 0.036 (2) | 0.018 (2) | 0.0084 (18) | 0.0049 (16) | −0.0052 (18) |
C48 | 0.0113 (19) | 0.036 (2) | 0.019 (2) | 0.0093 (18) | 0.0007 (15) | −0.0047 (18) |
C49 | 0.028 (2) | 0.023 (2) | 0.024 (2) | 0.0150 (19) | 0.0036 (18) | −0.0057 (18) |
C50 | 0.035 (2) | 0.0098 (19) | 0.017 (2) | 0.0111 (17) | −0.0003 (17) | −0.0009 (15) |
C51 | 0.046 (3) | 0.0083 (18) | 0.020 (2) | −0.0054 (19) | 0.0028 (18) | −0.0033 (16) |
C52 | 0.052 (3) | 0.0084 (19) | 0.023 (2) | −0.0109 (19) | 0.000 (2) | −0.0052 (16) |
C53 | 0.053 (3) | 0.024 (2) | 0.021 (2) | −0.029 (2) | 0.003 (2) | −0.0057 (17) |
C54 | 0.048 (3) | 0.029 (2) | 0.023 (2) | −0.026 (2) | 0.000 (2) | −0.0110 (18) |
C55 | 0.048 (3) | 0.016 (2) | 0.022 (2) | −0.0070 (19) | −0.0021 (19) | −0.0110 (16) |
C56 | 0.040 (2) | 0.017 (2) | 0.0107 (19) | −0.0066 (19) | 0.0018 (17) | −0.0090 (15) |
C57 | 0.028 (2) | 0.021 (2) | 0.013 (2) | 0.0006 (18) | 0.0062 (16) | −0.0081 (16) |
C58 | 0.026 (2) | 0.026 (2) | 0.016 (2) | 0.0064 (18) | 0.0056 (17) | −0.0103 (17) |
C59 | 0.043 (3) | 0.016 (2) | 0.017 (2) | 0.012 (2) | 0.0005 (19) | −0.0090 (17) |
C60 | 0.060 (3) | 0.0102 (19) | 0.021 (2) | 0.000 (2) | −0.002 (2) | −0.0114 (17) |
C61 | 0.027 (2) | 0.027 (2) | 0.0063 (18) | −0.0048 (19) | 0.0071 (15) | −0.0072 (16) |
C62 | 0.045 (3) | 0.021 (2) | 0.015 (2) | 0.006 (2) | 0.0121 (19) | −0.0061 (17) |
C63 | 0.035 (3) | 0.039 (3) | 0.016 (2) | 0.021 (2) | 0.0096 (19) | −0.0015 (19) |
C64 | 0.014 (2) | 0.062 (3) | 0.022 (2) | 0.004 (2) | 0.0102 (18) | −0.003 (2) |
C65 | 0.014 (2) | 0.060 (3) | 0.016 (2) | −0.015 (2) | 0.0071 (16) | −0.003 (2) |
C66 | 0.019 (2) | 0.039 (2) | 0.016 (2) | −0.014 (2) | 0.0083 (16) | −0.0070 (18) |
C67 | 0.030 (2) | 0.020 (2) | 0.0139 (19) | −0.0184 (19) | 0.0074 (16) | −0.0023 (16) |
C68 | 0.019 (2) | 0.0137 (19) | 0.0150 (19) | 0.0006 (16) | 0.0035 (15) | 0.0050 (15) |
C69 | 0.025 (2) | 0.020 (2) | 0.0091 (19) | −0.0077 (18) | 0.0030 (15) | −0.0042 (15) |
C70 | 0.044 (3) | 0.034 (2) | 0.0046 (18) | −0.020 (2) | −0.0096 (17) | 0.0033 (16) |
C71 | 0.087 (4) | 0.032 (3) | 0.017 (2) | −0.031 (3) | −0.002 (2) | −0.0124 (19) |
C72 | 0.070 (3) | 0.027 (2) | 0.020 (2) | −0.002 (2) | 0.009 (2) | −0.0168 (19) |
C73 | 0.106 (4) | 0.012 (2) | 0.030 (3) | −0.001 (3) | 0.032 (3) | −0.014 (2) |
C74 | 0.058 (3) | 0.027 (3) | 0.019 (2) | 0.024 (2) | 0.011 (2) | −0.002 (2) |
C75 | 0.041 (3) | 0.029 (3) | 0.025 (3) | 0.030 (2) | 0.006 (2) | 0.000 (2) |
C76 | 0.019 (2) | 0.066 (3) | 0.024 (3) | 0.019 (2) | 0.0004 (19) | 0.005 (2) |
C77 | 0.005 (2) | 0.085 (4) | 0.024 (3) | −0.002 (2) | 0.0009 (17) | 0.005 (2) |
C78 | 0.017 (2) | 0.100 (4) | 0.014 (2) | −0.035 (3) | −0.0017 (18) | −0.003 (2) |
C79 | 0.026 (3) | 0.076 (4) | 0.026 (3) | −0.036 (3) | 0.004 (2) | −0.012 (2) |
C80 | 0.059 (3) | 0.061 (3) | 0.025 (3) | −0.051 (3) | 0.010 (2) | −0.015 (2) |
C81 | 0.055 (3) | 0.031 (2) | 0.019 (2) | −0.036 (2) | 0.0109 (19) | −0.0080 (17) |
C82 | 0.063 (3) | 0.015 (2) | 0.033 (3) | −0.024 (2) | 0.025 (2) | −0.0143 (18) |
C83 | 0.047 (3) | 0.0088 (19) | 0.025 (2) | −0.0007 (19) | 0.016 (2) | −0.0027 (16) |
C84 | 0.022 (2) | 0.015 (2) | 0.025 (2) | 0.0038 (17) | 0.0010 (17) | 0.0070 (16) |
C85 | 0.012 (2) | 0.026 (2) | 0.025 (2) | 0.0017 (18) | −0.0037 (17) | 0.0114 (18) |
C86 | 0.028 (3) | 0.038 (3) | 0.023 (2) | −0.016 (2) | −0.0179 (18) | 0.0051 (19) |
C87 | 0.045 (3) | 0.050 (3) | 0.031 (3) | −0.034 (3) | −0.022 (2) | 0.003 (2) |
C88 | 0.080 (4) | 0.039 (3) | 0.018 (2) | −0.041 (3) | −0.009 (2) | −0.009 (2) |
C89 | 0.087 (4) | 0.029 (2) | 0.032 (3) | −0.040 (3) | 0.000 (3) | −0.013 (2) |
C90 | 0.099 (4) | 0.013 (2) | 0.030 (3) | −0.013 (3) | 0.003 (3) | −0.0141 (19) |
C91 | 0.066 (3) | 0.009 (2) | 0.031 (3) | −0.005 (2) | 0.012 (2) | −0.0058 (18) |
C92 | 0.056 (3) | 0.011 (2) | 0.013 (2) | 0.016 (2) | 0.006 (2) | 0.0035 (16) |
C93 | 0.028 (2) | 0.025 (2) | 0.015 (2) | 0.0082 (19) | 0.0013 (17) | 0.0060 (16) |
C94 | 0.012 (2) | 0.052 (3) | 0.014 (2) | 0.004 (2) | −0.0011 (16) | 0.001 (2) |
C95 | 0.024 (2) | 0.077 (4) | 0.009 (2) | −0.030 (3) | −0.0035 (17) | −0.002 (2) |
C96 | 0.036 (3) | 0.089 (4) | 0.026 (3) | −0.040 (3) | −0.007 (2) | −0.011 (3) |
C97 | 0.069 (3) | 0.071 (3) | 0.019 (2) | −0.061 (3) | 0.008 (2) | −0.018 (2) |
C98 | 0.078 (4) | 0.059 (3) | 0.028 (3) | −0.056 (3) | 0.012 (2) | −0.023 (2) |
C99 | 0.097 (4) | 0.024 (2) | 0.031 (3) | −0.037 (3) | 0.025 (3) | −0.021 (2) |
C100 | 0.036 (3) | 0.015 (2) | 0.043 (3) | 0.0138 (19) | 0.016 (2) | −0.0040 (19) |
C101 | 0.014 (2) | 0.032 (2) | 0.040 (3) | 0.0072 (19) | 0.0003 (19) | 0.009 (2) |
C102 | 0.008 (2) | 0.041 (3) | 0.039 (3) | −0.002 (2) | 0.0019 (18) | 0.010 (2) |
C103 | 0.018 (2) | 0.058 (3) | 0.026 (2) | −0.023 (2) | −0.0052 (18) | 0.003 (2) |
C104 | 0.029 (3) | 0.042 (3) | 0.027 (2) | −0.029 (2) | −0.0056 (19) | 0.005 (2) |
C105 | 0.056 (3) | 0.032 (2) | 0.023 (2) | −0.039 (2) | −0.007 (2) | 0.0032 (19) |
C106 | 0.049 (3) | 0.0140 (19) | 0.025 (2) | −0.017 (2) | 0.0063 (19) | −0.0033 (16) |
C107 | 0.032 (2) | 0.0136 (19) | 0.0152 (19) | −0.0106 (18) | 0.0022 (16) | −0.0002 (15) |
C108 | 0.025 (2) | 0.0158 (19) | 0.0125 (19) | 0.0002 (17) | 0.0014 (16) | −0.0006 (15) |
C109 | 0.024 (2) | 0.026 (2) | 0.0104 (19) | −0.0107 (19) | 0.0020 (16) | −0.0057 (16) |
C110 | 0.040 (3) | 0.049 (3) | 0.0081 (19) | −0.028 (2) | 0.0014 (17) | −0.0094 (18) |
C111 | 0.072 (3) | 0.053 (3) | 0.018 (2) | −0.042 (3) | 0.011 (2) | −0.021 (2) |
C112 | 0.067 (3) | 0.041 (3) | 0.023 (2) | −0.030 (3) | 0.025 (2) | −0.026 (2) |
C113 | 0.091 (4) | 0.020 (2) | 0.033 (3) | −0.026 (3) | 0.033 (3) | −0.021 (2) |
C114 | 0.057 (3) | 0.014 (2) | 0.029 (3) | 0.006 (2) | 0.027 (2) | −0.0060 (19) |
C115 | 0.032 (2) | 0.023 (2) | 0.031 (2) | 0.004 (2) | 0.0239 (19) | −0.0056 (19) |
C116 | 0.013 (2) | 0.037 (3) | 0.024 (2) | 0.0030 (19) | 0.0104 (17) | 0.0070 (19) |
C117 | 0.015 (2) | 0.035 (2) | 0.024 (2) | −0.0160 (19) | 0.0062 (17) | 0.0013 (18) |
C118 | 0.015 (2) | 0.022 (2) | 0.017 (2) | −0.0107 (18) | 0.0068 (16) | 0.0006 (16) |
C119 | 0.024 (2) | 0.021 (2) | 0.016 (2) | −0.0097 (18) | 0.0153 (16) | −0.0105 (16) |
C120 | 0.046 (3) | 0.024 (2) | 0.018 (2) | −0.011 (2) | 0.0199 (19) | −0.0116 (18) |
C121 | 0.021 (2) | 0.0159 (19) | 0.021 (2) | −0.0042 (17) | 0.0057 (16) | −0.0083 (15) |
C122 | 0.016 (2) | 0.021 (2) | 0.020 (2) | −0.0043 (17) | −0.0014 (15) | −0.0064 (16) |
C123 | 0.022 (2) | 0.0172 (19) | 0.0137 (18) | −0.0113 (17) | 0.0010 (15) | −0.0049 (15) |
C124 | 0.021 (2) | 0.0168 (19) | 0.020 (2) | −0.0067 (17) | 0.0025 (16) | −0.0079 (16) |
C125 | 0.0155 (19) | 0.0180 (19) | 0.021 (2) | −0.0047 (16) | 0.0008 (15) | −0.0064 (16) |
C126 | 0.0190 (19) | 0.0210 (19) | 0.0108 (18) | −0.0076 (16) | 0.0003 (14) | −0.0050 (15) |
C127 | 0.023 (2) | 0.0137 (18) | 0.017 (2) | −0.0045 (17) | −0.0010 (16) | −0.0073 (15) |
C128 | 0.0152 (19) | 0.0209 (19) | 0.0207 (19) | −0.0088 (16) | 0.0038 (15) | −0.0127 (15) |
C129 | 0.0176 (19) | 0.0124 (18) | 0.0171 (19) | −0.0037 (16) | −0.0001 (15) | −0.0077 (15) |
C130 | 0.018 (2) | 0.0157 (19) | 0.0181 (19) | −0.0080 (16) | 0.0026 (15) | −0.0075 (15) |
C131 | 0.017 (2) | 0.023 (2) | 0.0174 (19) | −0.0105 (17) | 0.0050 (15) | −0.0107 (16) |
C132 | 0.0129 (19) | 0.0154 (19) | 0.020 (2) | 0.0010 (16) | −0.0049 (15) | −0.0072 (15) |
C133 | 0.020 (2) | 0.0163 (19) | 0.0172 (19) | −0.0089 (17) | 0.0051 (15) | −0.0069 (15) |
C134 | 0.0135 (19) | 0.0121 (18) | 0.019 (2) | −0.0025 (15) | 0.0017 (15) | −0.0028 (15) |
C135 | 0.020 (2) | 0.018 (2) | 0.017 (2) | −0.0050 (17) | 0.0005 (16) | −0.0027 (16) |
C136 | 0.022 (2) | 0.0171 (19) | 0.0177 (19) | −0.0091 (17) | 0.0060 (15) | −0.0056 (15) |
C137 | 0.0144 (19) | 0.0116 (18) | 0.022 (2) | −0.0020 (15) | 0.0045 (15) | −0.0032 (15) |
C138 | 0.019 (2) | 0.0136 (18) | 0.0151 (19) | −0.0076 (16) | 0.0012 (15) | 0.0014 (15) |
C139 | 0.024 (2) | 0.0143 (19) | 0.020 (2) | −0.0116 (17) | 0.0108 (16) | −0.0093 (16) |
C140 | 0.0145 (19) | 0.022 (2) | 0.022 (2) | −0.0062 (17) | 0.0041 (15) | −0.0105 (16) |
C141 | 0.022 (2) | 0.025 (2) | 0.0170 (19) | −0.0097 (17) | 0.0009 (15) | −0.0101 (16) |
C142 | 0.026 (2) | 0.0174 (19) | 0.0167 (19) | −0.0078 (17) | 0.0031 (16) | −0.0088 (15) |
C143 | 0.024 (2) | 0.0170 (19) | 0.0155 (19) | −0.0064 (17) | 0.0019 (15) | −0.0048 (15) |
C144 | 0.024 (2) | 0.0187 (19) | 0.0171 (19) | −0.0104 (17) | 0.0016 (15) | −0.0079 (15) |
C145 | 0.0130 (19) | 0.020 (2) | 0.024 (2) | −0.0047 (16) | 0.0080 (15) | −0.0008 (16) |
C146 | 0.017 (2) | 0.0184 (19) | 0.024 (2) | −0.0070 (17) | 0.0007 (16) | −0.0011 (16) |
C147 | 0.022 (2) | 0.0161 (19) | 0.021 (2) | −0.0089 (17) | −0.0021 (16) | −0.0032 (16) |
C148 | 0.017 (2) | 0.0139 (19) | 0.033 (2) | −0.0049 (16) | 0.0009 (16) | −0.0063 (17) |
C149 | 0.0127 (19) | 0.0136 (19) | 0.021 (2) | −0.0049 (16) | 0.0005 (15) | −0.0004 (15) |
C150 | 0.024 (2) | 0.021 (2) | 0.019 (2) | −0.0093 (18) | 0.0064 (16) | −0.0053 (16) |
C151 | 0.021 (2) | 0.0167 (19) | 0.017 (2) | −0.0064 (17) | 0.0038 (15) | −0.0074 (15) |
C152 | 0.0145 (19) | 0.0180 (19) | 0.0177 (19) | −0.0079 (16) | 0.0026 (15) | −0.0082 (15) |
C153 | 0.0163 (19) | 0.0144 (18) | 0.0157 (19) | 0.0009 (16) | −0.0012 (14) | −0.0079 (15) |
C154 | 0.022 (2) | 0.0125 (18) | 0.0134 (19) | −0.0060 (17) | −0.0014 (15) | −0.0035 (14) |
C155 | 0.0159 (19) | 0.020 (2) | 0.020 (2) | −0.0081 (17) | 0.0054 (15) | −0.0091 (16) |
C156 | 0.017 (2) | 0.0152 (19) | 0.0195 (19) | −0.0013 (16) | −0.0038 (15) | −0.0053 (15) |
Geometric parameters (Å, º) top
C1—C2 | 1.387 (5) | C78—C96 | 1.379 (6) |
C1—C9 | 1.455 (4) | C78—C79 | 1.448 (5) |
C1—C6 | 1.472 (5) | C79—C80 | 1.403 (6) |
C2—C3 | 1.446 (4) | C80—C81 | 1.424 (5) |
C2—C12 | 1.468 (5) | C80—C98 | 1.459 (6) |
C3—C4 | 1.377 (4) | C81—C82 | 1.472 (5) |
C3—C14 | 1.451 (5) | C82—C83 | 1.388 (5) |
C4—C5 | 1.451 (4) | C82—C99 | 1.437 (5) |
C4—C17 | 1.454 (4) | C83—C84 | 1.448 (5) |
C5—C6 | 1.379 (4) | C83—C100 | 1.463 (5) |
C5—C19 | 1.458 (4) | C84—C85 | 1.437 (4) |
C6—C7 | 1.444 (5) | C85—C86 | 1.374 (5) |
C7—C21 | 1.388 (5) | C85—C101 | 1.478 (5) |
C7—C8 | 1.458 (4) | C86—C87 | 1.440 (5) |
C8—C24 | 1.390 (5) | C87—C103 | 1.387 (6) |
C8—C9 | 1.461 (5) | C87—C88 | 1.428 (6) |
C9—C10 | 1.379 (5) | C88—C89 | 1.374 (5) |
C10—C11 | 1.446 (4) | C89—C90 | 1.452 (6) |
C10—C26 | 1.460 (4) | C89—C105 | 1.477 (6) |
C11—C12 | 1.384 (4) | C90—C91 | 1.436 (5) |
C11—C28 | 1.452 (5) | C91—C92 | 1.376 (5) |
C12—C13 | 1.438 (5) | C91—C106 | 1.457 (5) |
C13—C30 | 1.373 (5) | C92—C93 | 1.449 (5) |
C13—C14 | 1.452 (4) | C93—C108 | 1.356 (5) |
C14—C15 | 1.376 (5) | C93—C94 | 1.441 (5) |
C15—C16 | 1.450 (4) | C94—C95 | 1.388 (5) |
C15—C32 | 1.479 (5) | C95—C96 | 1.430 (5) |
C16—C17 | 1.387 (5) | C95—C110 | 1.469 (5) |
C16—C34 | 1.450 (5) | C96—C97 | 1.446 (6) |
C17—C18 | 1.457 (4) | C97—C98 | 1.353 (5) |
C18—C36 | 1.386 (5) | C97—C111 | 1.477 (5) |
C18—C19 | 1.454 (4) | C98—C99 | 1.451 (6) |
C19—C20 | 1.380 (4) | C99—C113 | 1.383 (5) |
C20—C38 | 1.450 (5) | C100—C114 | 1.382 (5) |
C20—C21 | 1.456 (4) | C100—C101 | 1.440 (5) |
C21—C22 | 1.453 (5) | C101—C102 | 1.377 (5) |
C22—C23 | 1.378 (4) | C102—C116 | 1.454 (5) |
C22—C39 | 1.452 (5) | C102—C103 | 1.479 (6) |
C23—C24 | 1.434 (5) | C103—C104 | 1.460 (5) |
C23—C40 | 1.475 (5) | C104—C105 | 1.388 (6) |
C24—C25 | 1.449 (4) | C104—C117 | 1.455 (5) |
C25—C26 | 1.385 (4) | C105—C106 | 1.422 (5) |
C25—C41 | 1.451 (5) | C106—C107 | 1.373 (4) |
C26—C27 | 1.445 (5) | C107—C118 | 1.449 (5) |
C27—C43 | 1.384 (4) | C107—C108 | 1.469 (4) |
C27—C28 | 1.452 (4) | C108—C109 | 1.449 (5) |
C28—C29 | 1.380 (5) | C109—C110 | 1.382 (4) |
C29—C45 | 1.449 (5) | C109—C119 | 1.442 (5) |
C29—C30 | 1.472 (4) | C110—C111 | 1.424 (5) |
C30—C31 | 1.452 (5) | C111—C112 | 1.354 (5) |
C31—C32 | 1.389 (4) | C112—C120 | 1.446 (5) |
C31—C46 | 1.447 (5) | C112—C113 | 1.479 (5) |
C32—C33 | 1.429 (5) | C113—C114 | 1.451 (6) |
C33—C48 | 1.387 (5) | C114—C115 | 1.443 (5) |
C33—C34 | 1.464 (4) | C115—C116 | 1.385 (5) |
C34—C35 | 1.380 (4) | C115—C120 | 1.437 (5) |
C35—C50 | 1.452 (5) | C116—C117 | 1.442 (5) |
C35—C36 | 1.456 (5) | C117—C118 | 1.389 (4) |
C36—C37 | 1.440 (4) | C118—C119 | 1.445 (4) |
C37—C38 | 1.376 (5) | C119—C120 | 1.387 (5) |
C37—C51 | 1.457 (5) | C121—C126 | 1.390 (4) |
C38—C39 | 1.459 (4) | C121—C122 | 1.392 (4) |
C39—C53 | 1.374 (5) | C122—C123 | 1.377 (4) |
C40—C54 | 1.378 (5) | C123—C124 | 1.385 (4) |
C40—C41 | 1.453 (4) | C124—C125 | 1.382 (4) |
C41—C42 | 1.380 (5) | C125—C126 | 1.386 (4) |
C42—C43 | 1.454 (4) | C127—C132 | 1.380 (4) |
C42—C56 | 1.460 (5) | C127—C128 | 1.392 (4) |
C43—C44 | 1.459 (4) | C128—C129 | 1.388 (4) |
C44—C45 | 1.379 (4) | C129—C130 | 1.388 (4) |
C44—C57 | 1.458 (5) | C130—C131 | 1.382 (4) |
C45—C46 | 1.458 (4) | C131—C132 | 1.382 (4) |
C46—C47 | 1.391 (5) | C133—C134 | 1.386 (4) |
C47—C58 | 1.446 (5) | C133—C138 | 1.388 (5) |
C47—C48 | 1.453 (4) | C134—C135 | 1.392 (4) |
C48—C49 | 1.456 (5) | C135—C136 | 1.376 (5) |
C49—C50 | 1.377 (5) | C136—C137 | 1.390 (4) |
C49—C59 | 1.454 (5) | C137—C138 | 1.387 (4) |
C50—C51 | 1.441 (5) | C139—C144 | 1.382 (4) |
C51—C52 | 1.386 (4) | C139—C140 | 1.379 (4) |
C52—C53 | 1.445 (5) | C140—C141 | 1.390 (4) |
C52—C60 | 1.472 (5) | C141—C142 | 1.397 (4) |
C53—C54 | 1.451 (4) | C142—C143 | 1.382 (4) |
C54—C55 | 1.444 (5) | C143—C144 | 1.388 (4) |
C55—C56 | 1.384 (4) | C145—C150 | 1.390 (4) |
C55—C60 | 1.449 (5) | C145—C146 | 1.393 (4) |
C56—C57 | 1.450 (5) | C146—C147 | 1.381 (5) |
C57—C58 | 1.364 (4) | C147—C148 | 1.388 (4) |
C58—C59 | 1.460 (5) | C148—C149 | 1.402 (5) |
C59—C60 | 1.368 (5) | C149—C150 | 1.385 (5) |
C61—C62 | 1.389 (5) | C151—C152 | 1.378 (4) |
C61—C69 | 1.445 (5) | C151—C156 | 1.384 (4) |
C61—C66 | 1.454 (4) | C152—C153 | 1.399 (4) |
C62—C72 | 1.441 (5) | C153—C154 | 1.382 (4) |
C62—C63 | 1.452 (5) | C154—C155 | 1.385 (4) |
C63—C64 | 1.380 (5) | C155—C156 | 1.396 (4) |
C63—C74 | 1.455 (6) | C1A—C6A | 1.380 (13) |
C64—C65 | 1.456 (5) | C1A—C2A | 1.391 (12) |
C64—C77 | 1.453 (5) | C2A—C3A | 1.377 (10) |
C65—C66 | 1.390 (4) | C3A—C4A | 1.383 (10) |
C65—C79 | 1.452 (6) | C4A—C5A | 1.387 (11) |
C66—C67 | 1.454 (5) | C5A—C6A | 1.385 (11) |
C67—C81 | 1.373 (5) | C7A—C12A | 1.388 (11) |
C67—C68 | 1.458 (4) | C7A—C8A | 1.400 (12) |
C68—C84 | 1.380 (5) | C8A—C9A | 1.381 (11) |
C68—C69 | 1.468 (5) | C9A—C10A | 1.350 (12) |
C69—C70 | 1.379 (4) | C10A—C11A | 1.349 (12) |
C70—C71 | 1.437 (5) | C11A—C12A | 1.392 (11) |
C70—C86 | 1.492 (5) | C1B—C2B | 1.395 (11) |
C71—C72 | 1.349 (5) | C1B—C6B | 1.389 (12) |
C71—C88 | 1.483 (5) | C2B—C3B | 1.357 (11) |
C72—C73 | 1.468 (5) | C3B—C4B | 1.395 (10) |
C73—C90 | 1.373 (6) | C4B—C5B | 1.397 (12) |
C73—C74 | 1.437 (6) | C5B—C6B | 1.388 (12) |
C74—C75 | 1.390 (5) | C7B—C8B | 1.378 (11) |
C75—C76 | 1.433 (6) | C7B—C12B | 1.399 (10) |
C75—C92 | 1.460 (5) | C8B—C9B | 1.377 (11) |
C76—C77 | 1.385 (5) | C9B—C10B | 1.431 (10) |
C76—C94 | 1.449 (5) | C10B—C11B | 1.406 (12) |
C77—C78 | 1.483 (6) | C11B—C12B | 1.389 (11) |
| | | |
C2—C1—C9 | 120.4 (3) | C72—C71—C70 | 120.3 (4) |
C2—C1—C6 | 119.6 (3) | C72—C71—C88 | 120.7 (4) |
C9—C1—C6 | 107.8 (3) | C70—C71—C88 | 106.9 (4) |
C1—C2—C3 | 120.6 (3) | C71—C72—C62 | 120.3 (4) |
C1—C2—C12 | 119.5 (3) | C71—C72—C73 | 119.6 (4) |
C3—C2—C12 | 108.0 (4) | C62—C72—C73 | 108.8 (4) |
C4—C3—C2 | 119.8 (3) | C90—C73—C74 | 119.6 (4) |
C4—C3—C14 | 120.5 (3) | C90—C73—C72 | 121.0 (5) |
C2—C3—C14 | 108.0 (3) | C74—C73—C72 | 107.4 (4) |
C3—C4—C5 | 120.3 (3) | C75—C74—C73 | 119.8 (4) |
C3—C4—C17 | 120.0 (3) | C75—C74—C63 | 119.5 (5) |
C5—C4—C17 | 108.1 (3) | C73—C74—C63 | 108.1 (4) |
C6—C5—C4 | 120.7 (3) | C74—C75—C76 | 121.1 (4) |
C6—C5—C19 | 119.7 (3) | C74—C75—C92 | 120.4 (4) |
C4—C5—C19 | 107.9 (3) | C76—C75—C92 | 107.4 (4) |
C5—C6—C7 | 120.7 (3) | C77—C76—C75 | 118.9 (4) |
C5—C6—C1 | 119.1 (3) | C77—C76—C94 | 120.4 (5) |
C7—C6—C1 | 107.6 (3) | C75—C76—C94 | 108.9 (4) |
C21—C7—C6 | 119.5 (3) | C76—C77—C64 | 121.1 (5) |
C21—C7—C8 | 119.7 (3) | C76—C77—C78 | 118.8 (4) |
C6—C7—C8 | 108.9 (3) | C64—C77—C78 | 108.2 (4) |
C24—C8—C7 | 120.0 (3) | C96—C78—C79 | 121.0 (5) |
C24—C8—C9 | 119.7 (3) | C96—C78—C77 | 120.0 (4) |
C7—C8—C9 | 107.5 (3) | C79—C78—C77 | 107.0 (4) |
C10—C9—C1 | 119.7 (3) | C80—C79—C78 | 119.9 (4) |
C10—C9—C8 | 120.2 (3) | C80—C79—C65 | 119.5 (4) |
C1—C9—C8 | 108.1 (3) | C78—C79—C65 | 108.8 (4) |
C9—C10—C11 | 120.5 (3) | C79—C80—C81 | 120.1 (4) |
C9—C10—C26 | 119.9 (3) | C79—C80—C98 | 118.1 (4) |
C11—C10—C26 | 108.0 (3) | C81—C80—C98 | 110.0 (4) |
C12—C11—C10 | 120.4 (3) | C67—C81—C80 | 121.2 (4) |
C12—C11—C28 | 119.7 (3) | C67—C81—C82 | 119.8 (3) |
C10—C11—C28 | 108.0 (3) | C80—C81—C82 | 107.1 (3) |
C11—C12—C13 | 120.8 (4) | C83—C82—C99 | 121.1 (4) |
C11—C12—C2 | 119.5 (3) | C83—C82—C81 | 119.1 (3) |
C13—C12—C2 | 107.5 (3) | C99—C82—C81 | 107.5 (4) |
C30—C13—C12 | 119.7 (3) | C82—C83—C84 | 120.9 (4) |
C30—C13—C14 | 119.7 (4) | C82—C83—C100 | 118.7 (4) |
C12—C13—C14 | 108.6 (3) | C84—C83—C100 | 107.8 (3) |
C15—C14—C3 | 119.3 (3) | C68—C84—C85 | 120.1 (4) |
C15—C14—C13 | 120.9 (4) | C68—C84—C83 | 119.6 (3) |
C3—C14—C13 | 107.9 (3) | C85—C84—C83 | 109.1 (3) |
C14—C15—C16 | 120.9 (4) | C86—C85—C84 | 121.5 (4) |
C14—C15—C32 | 119.2 (3) | C86—C85—C101 | 119.3 (3) |
C16—C15—C32 | 107.5 (3) | C84—C85—C101 | 107.1 (3) |
C17—C16—C15 | 119.5 (3) | C85—C86—C87 | 122.0 (4) |
C17—C16—C34 | 119.4 (3) | C85—C86—C70 | 119.4 (3) |
C15—C16—C34 | 108.4 (3) | C87—C86—C70 | 106.4 (4) |
C16—C17—C4 | 119.8 (3) | C103—C87—C88 | 120.2 (4) |
C16—C17—C18 | 120.2 (3) | C103—C87—C86 | 118.9 (4) |
C4—C17—C18 | 108.1 (3) | C88—C87—C86 | 109.8 (4) |
C36—C18—C17 | 120.0 (3) | C89—C88—C87 | 121.3 (4) |
C36—C18—C19 | 119.6 (3) | C89—C88—C71 | 118.3 (4) |
C17—C18—C19 | 107.8 (3) | C87—C88—C71 | 108.2 (3) |
C20—C19—C18 | 120.0 (3) | C88—C89—C90 | 121.7 (4) |
C20—C19—C5 | 120.1 (3) | C88—C89—C105 | 119.8 (5) |
C18—C19—C5 | 108.1 (3) | C90—C89—C105 | 106.7 (3) |
C19—C20—C38 | 119.7 (3) | C73—C90—C91 | 120.9 (4) |
C19—C20—C21 | 119.6 (3) | C73—C90—C89 | 118.7 (4) |
C38—C20—C21 | 108.4 (3) | C91—C90—C89 | 108.4 (4) |
C7—C21—C22 | 119.9 (3) | C92—C91—C90 | 120.8 (4) |
C7—C21—C20 | 120.4 (3) | C92—C91—C106 | 119.3 (4) |
C22—C21—C20 | 107.7 (3) | C90—C91—C106 | 108.4 (4) |
C23—C22—C39 | 120.7 (4) | C91—C92—C93 | 121.0 (4) |
C23—C22—C21 | 119.6 (4) | C91—C92—C75 | 118.5 (4) |
C39—C22—C21 | 108.1 (3) | C93—C92—C75 | 107.9 (4) |
C22—C23—C24 | 121.3 (4) | C108—C93—C94 | 119.9 (4) |
C22—C23—C40 | 118.9 (4) | C108—C93—C92 | 119.9 (3) |
C24—C23—C40 | 107.8 (3) | C94—C93—C92 | 108.1 (4) |
C8—C24—C23 | 119.5 (3) | C95—C94—C93 | 120.3 (4) |
C8—C24—C25 | 120.0 (3) | C95—C94—C76 | 119.9 (4) |
C23—C24—C25 | 109.0 (3) | C93—C94—C76 | 107.7 (4) |
C26—C25—C24 | 120.3 (3) | C94—C95—C96 | 120.6 (4) |
C26—C25—C41 | 120.1 (3) | C94—C95—C110 | 119.6 (3) |
C24—C25—C41 | 107.7 (3) | C96—C95—C110 | 107.8 (4) |
C25—C26—C27 | 119.8 (3) | C78—C96—C95 | 120.3 (5) |
C25—C26—C10 | 119.9 (3) | C78—C96—C97 | 118.4 (4) |
C27—C26—C10 | 107.8 (3) | C95—C96—C97 | 109.2 (4) |
C43—C27—C26 | 120.1 (3) | C98—C97—C96 | 121.6 (4) |
C43—C27—C28 | 119.8 (3) | C98—C97—C111 | 120.0 (5) |
C26—C27—C28 | 108.2 (3) | C96—C97—C111 | 106.7 (4) |
C29—C28—C27 | 119.9 (3) | C97—C98—C99 | 121.1 (4) |
C29—C28—C11 | 120.2 (3) | C97—C98—C80 | 120.8 (5) |
C27—C28—C11 | 107.9 (3) | C99—C98—C80 | 106.0 (4) |
C28—C29—C45 | 120.2 (3) | C113—C99—C82 | 119.5 (4) |
C28—C29—C30 | 119.1 (4) | C113—C99—C98 | 119.5 (4) |
C45—C29—C30 | 107.7 (3) | C82—C99—C98 | 109.3 (4) |
C13—C30—C31 | 120.8 (3) | C114—C100—C101 | 120.1 (4) |
C13—C30—C29 | 120.5 (4) | C114—C100—C83 | 120.5 (4) |
C31—C30—C29 | 107.3 (3) | C101—C100—C83 | 107.8 (4) |
C32—C31—C46 | 119.3 (4) | C102—C101—C100 | 119.4 (4) |
C32—C31—C30 | 119.7 (4) | C102—C101—C85 | 119.7 (4) |
C46—C31—C30 | 108.9 (3) | C100—C101—C85 | 108.2 (3) |
C31—C32—C33 | 120.7 (3) | C101—C102—C116 | 121.0 (4) |
C31—C32—C15 | 119.6 (4) | C101—C102—C103 | 119.5 (4) |
C33—C32—C15 | 107.8 (3) | C116—C102—C103 | 107.5 (3) |
C48—C33—C32 | 120.5 (3) | C87—C103—C104 | 119.6 (4) |
C48—C33—C34 | 119.5 (3) | C87—C103—C102 | 120.5 (4) |
C32—C33—C34 | 108.8 (3) | C104—C103—C102 | 107.6 (4) |
C35—C34—C16 | 120.8 (3) | C105—C104—C117 | 120.0 (3) |
C35—C34—C33 | 119.5 (3) | C105—C104—C103 | 120.5 (4) |
C16—C34—C33 | 107.6 (3) | C117—C104—C103 | 107.6 (4) |
C34—C35—C50 | 121.0 (3) | C104—C105—C106 | 120.6 (4) |
C34—C35—C36 | 119.8 (3) | C104—C105—C89 | 118.7 (4) |
C50—C35—C36 | 107.2 (3) | C106—C105—C89 | 108.6 (4) |
C18—C36—C37 | 120.3 (3) | C107—C106—C105 | 120.6 (4) |
C18—C36—C35 | 119.8 (3) | C107—C106—C91 | 119.6 (3) |
C37—C36—C35 | 108.0 (3) | C105—C106—C91 | 108.0 (4) |
C38—C37—C36 | 120.0 (3) | C106—C107—C118 | 119.4 (3) |
C38—C37—C51 | 119.1 (3) | C106—C107—C108 | 120.3 (4) |
C36—C37—C51 | 108.6 (3) | C118—C107—C108 | 107.9 (3) |
C37—C38—C20 | 120.4 (3) | C93—C108—C109 | 121.2 (3) |
C37—C38—C39 | 120.6 (4) | C93—C108—C107 | 119.8 (3) |
C20—C38—C39 | 107.6 (3) | C109—C108—C107 | 107.2 (3) |
C53—C39—C22 | 119.9 (3) | C110—C109—C119 | 119.4 (3) |
C53—C39—C38 | 120.2 (4) | C110—C109—C108 | 119.9 (4) |
C22—C39—C38 | 108.1 (3) | C119—C109—C108 | 108.6 (3) |
C54—C40—C41 | 120.3 (4) | C109—C110—C111 | 120.9 (4) |
C54—C40—C23 | 120.1 (3) | C109—C110—C95 | 119.0 (4) |
C41—C40—C23 | 107.2 (3) | C111—C110—C95 | 108.0 (3) |
C42—C41—C40 | 119.4 (3) | C112—C111—C110 | 119.7 (4) |
C42—C41—C25 | 120.2 (3) | C112—C111—C97 | 119.7 (4) |
C40—C41—C25 | 108.4 (3) | C110—C111—C97 | 108.4 (4) |
C41—C42—C43 | 119.7 (3) | C111—C112—C120 | 121.3 (4) |
C41—C42—C56 | 120.5 (3) | C111—C112—C113 | 120.3 (4) |
C43—C42—C56 | 107.7 (3) | C120—C112—C113 | 107.5 (4) |
C27—C43—C42 | 120.1 (3) | C99—C113—C114 | 120.7 (4) |
C27—C43—C44 | 120.2 (3) | C99—C113—C112 | 119.4 (4) |
C42—C43—C44 | 107.7 (3) | C114—C113—C112 | 107.3 (3) |
C45—C44—C57 | 120.1 (3) | C100—C114—C115 | 120.7 (4) |
C45—C44—C43 | 119.5 (3) | C100—C114—C113 | 119.4 (4) |
C57—C44—C43 | 108.6 (3) | C115—C114—C113 | 107.9 (4) |
C44—C45—C29 | 120.4 (3) | C116—C115—C120 | 119.7 (4) |
C44—C45—C46 | 119.6 (3) | C116—C115—C114 | 119.6 (4) |
C29—C45—C46 | 108.4 (3) | C120—C115—C114 | 109.0 (4) |
C47—C46—C31 | 120.3 (3) | C115—C116—C117 | 120.2 (3) |
C47—C46—C45 | 119.9 (3) | C115—C116—C102 | 119.2 (3) |
C31—C46—C45 | 107.7 (3) | C117—C116—C102 | 108.3 (4) |
C46—C47—C58 | 119.6 (3) | C118—C117—C116 | 120.1 (3) |
C46—C47—C48 | 119.7 (3) | C118—C117—C104 | 118.4 (4) |
C58—C47—C48 | 108.1 (3) | C116—C117—C104 | 109.0 (3) |
C33—C48—C47 | 119.5 (4) | C117—C118—C119 | 119.8 (3) |
C33—C48—C49 | 120.3 (3) | C117—C118—C107 | 121.0 (3) |
C47—C48—C49 | 108.1 (3) | C119—C118—C107 | 108.1 (3) |
C50—C49—C59 | 120.1 (4) | C120—C119—C109 | 119.7 (3) |
C50—C49—C48 | 120.1 (3) | C120—C119—C118 | 119.7 (3) |
C59—C49—C48 | 107.9 (3) | C109—C119—C118 | 108.3 (3) |
C49—C50—C51 | 119.8 (3) | C119—C120—C115 | 120.6 (3) |
C49—C50—C35 | 119.6 (3) | C119—C120—C112 | 119.0 (4) |
C51—C50—C35 | 109.0 (3) | C115—C120—C112 | 108.2 (3) |
C52—C51—C50 | 120.8 (3) | C126—C121—C122 | 119.0 (3) |
C52—C51—C37 | 120.1 (4) | C123—C122—C121 | 120.4 (3) |
C50—C51—C37 | 107.2 (3) | C122—C123—C124 | 120.3 (3) |
C51—C52—C53 | 120.5 (4) | C123—C124—C125 | 119.8 (3) |
C51—C52—C60 | 119.0 (4) | C126—C125—C124 | 119.9 (3) |
C53—C52—C60 | 108.0 (3) | C125—C126—C121 | 120.5 (3) |
C39—C53—C52 | 119.6 (3) | C132—C127—C128 | 119.5 (3) |
C39—C53—C54 | 120.4 (4) | C129—C128—C127 | 120.2 (3) |
C52—C53—C54 | 107.8 (3) | C130—C129—C128 | 119.6 (3) |
C40—C54—C55 | 120.2 (3) | C131—C130—C129 | 120.2 (3) |
C40—C54—C53 | 119.8 (4) | C132—C131—C130 | 120.0 (3) |
C55—C54—C53 | 108.6 (3) | C131—C132—C127 | 120.5 (3) |
C56—C55—C54 | 120.3 (3) | C134—C133—C138 | 119.8 (3) |
C56—C55—C60 | 118.8 (4) | C133—C134—C135 | 119.8 (3) |
C54—C55—C60 | 108.2 (3) | C136—C135—C134 | 120.3 (3) |
C55—C56—C57 | 120.5 (3) | C135—C136—C137 | 120.2 (3) |
C55—C56—C42 | 119.3 (4) | C138—C137—C136 | 119.6 (3) |
C57—C56—C42 | 108.7 (3) | C137—C138—C133 | 120.3 (3) |
C58—C57—C56 | 120.1 (3) | C144—C139—C140 | 119.8 (3) |
C58—C57—C44 | 120.0 (3) | C139—C140—C141 | 120.3 (3) |
C56—C57—C44 | 107.2 (3) | C140—C141—C142 | 119.7 (3) |
C57—C58—C47 | 120.8 (3) | C143—C142—C141 | 119.8 (3) |
C57—C58—C59 | 119.9 (4) | C142—C143—C144 | 119.9 (3) |
C47—C58—C59 | 108.2 (3) | C139—C144—C143 | 120.5 (3) |
C60—C59—C49 | 120.4 (4) | C150—C145—C146 | 120.1 (3) |
C60—C59—C58 | 119.7 (3) | C147—C146—C145 | 120.2 (3) |
C49—C59—C58 | 107.8 (3) | C146—C147—C148 | 120.3 (3) |
C59—C60—C55 | 121.0 (4) | C147—C148—C149 | 119.4 (3) |
C59—C60—C52 | 119.8 (3) | C150—C149—C148 | 120.3 (3) |
C55—C60—C52 | 107.3 (4) | C149—C150—C145 | 119.7 (3) |
C62—C61—C69 | 119.5 (3) | C152—C151—C156 | 120.8 (3) |
C62—C61—C66 | 119.8 (3) | C151—C152—C153 | 119.7 (3) |
C69—C61—C66 | 108.6 (3) | C154—C153—C152 | 119.6 (3) |
C61—C62—C72 | 120.0 (4) | C153—C154—C155 | 120.7 (3) |
C61—C62—C63 | 120.5 (4) | C154—C155—C156 | 119.7 (3) |
C72—C62—C63 | 107.1 (3) | C151—C156—C155 | 119.6 (3) |
C64—C63—C74 | 119.8 (4) | C6A—C1A—C2A | 119.0 (9) |
C64—C63—C62 | 119.5 (4) | C3A—C2A—C1A | 121.0 (8) |
C74—C63—C62 | 108.7 (4) | C2A—C3A—C4A | 119.0 (7) |
C63—C64—C65 | 120.6 (4) | C3A—C4A—C5A | 121.0 (6) |
C63—C64—C77 | 119.6 (4) | C6A—C5A—C4A | 119.0 (7) |
C65—C64—C77 | 107.7 (4) | C1A—C6A—C5A | 120.8 (9) |
C66—C65—C79 | 119.3 (4) | C12A—C7A—C8A | 120.3 (7) |
C66—C65—C64 | 119.8 (4) | C9A—C8A—C7A | 118.6 (8) |
C79—C65—C64 | 108.4 (4) | C10A—C9A—C8A | 120.6 (9) |
C65—C66—C67 | 120.5 (3) | C11A—C10A—C9A | 121.5 (8) |
C65—C66—C61 | 119.8 (4) | C10A—C11A—C12A | 120.4 (8) |
C67—C66—C61 | 108.1 (3) | C7A—C12A—C11A | 118.6 (7) |
C81—C67—C66 | 119.3 (3) | C2B—C1B—C6B | 119.8 (8) |
C81—C67—C68 | 120.5 (4) | C3B—C2B—C1B | 120.2 (7) |
C66—C67—C68 | 107.6 (3) | C2B—C3B—C4B | 120.7 (7) |
C84—C68—C67 | 120.2 (3) | C3B—C4B—C5B | 119.7 (8) |
C84—C68—C69 | 119.5 (3) | C6B—C5B—C4B | 119.3 (8) |
C67—C68—C69 | 108.1 (3) | C5B—C6B—C1B | 120.3 (9) |
C70—C69—C61 | 119.2 (3) | C8B—C7B—C12B | 119.2 (6) |
C70—C69—C68 | 121.0 (3) | C9B—C8B—C7B | 121.0 (7) |
C61—C69—C68 | 107.5 (3) | C8B—C9B—C10B | 120.8 (7) |
C69—C70—C71 | 120.7 (4) | C11B—C10B—C9B | 117.6 (7) |
C69—C70—C86 | 118.4 (3) | C12B—C11B—C10B | 120.3 (7) |
C71—C70—C86 | 108.7 (3) | C11B—C12B—C7B | 121.0 (7) |