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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

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S0108768111046593/ry5039sup1.cif
Contains datablocks I, II, III

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S0108768111046593/ry5039Isup2.hkl
Contains datablock I

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S0108768111046593/ry5039IIsup3.hkl
Contains datablock II

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S0108768111046593/ry5039IIIsup4.hkl
Contains datablock III

pdf

Portable Document Format (PDF) file https://doi.org/10.1107/S0108768111046593/ry5039sup5.pdf
Figure showing the intensity of several reflections as temperature changes

CCDC references: 221318; 221319; 221320

Computing details top

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).

(I) top
Crystal data top
C60·4(C6H6)V = 2294.5 (4) Å3
Mr = 1033.03Z = 2
Triclinic, P1F(000) = 1056
a = 9.9555 (10) ÅDx = 1.495 Mg m3
b = 15.0855 (15) ÅMo Kα radiation, λ = 0.71073 Å
c = 17.5006 (19) ŵ = 0.09 mm1
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 tubeRint = 0.040
Graphite monochromatorθmax = 27.5°, θmin = 1.5°
Detector resolution: 8.3 pixels mm-1h = 1212
ω scansk = 1719
25185 measured reflectionsl = 2222
10483 independent reflections
Refinement top
Refinement on F2Secondary atom site location: difference Fourier map
Least-squares matrix: fullHydrogen site location: inferred from neighbouring sites
R[F2 > 2σ(F2)] = 0.139H-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 reflectionsΔρmax = 0.92 e Å3
472 parametersΔρmin = 0.49 e Å3
1 restraintExtinction correction: SHELXL, Fc*=kFc[1+0.001xFc2λ3/sin(2θ)]-1/4
Primary atom site location: structure-invariant direct methodsExtinction 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
xyzUiso*/UeqOcc. (<1)
C10.1015 (6)0.3618 (4)0.7305 (4)0.025 (6)*0.149 (3)
C20.2195 (7)0.3961 (3)0.7248 (4)0.023 (5)*0.149 (3)
C30.3359 (7)0.3385 (4)0.7893 (4)0.040 (8)*0.149 (3)
C40.3295 (6)0.2488 (5)0.8563 (3)0.000 (6)*0.149 (3)
C50.2062 (6)0.2127 (5)0.8622 (3)0.10 (2)*0.149 (3)
C60.0944 (5)0.2681 (5)0.8005 (4)0.003 (3)*0.149 (3)
C70.0233 (4)0.2159 (5)0.7691 (4)0.011 (4)*0.149 (3)
C80.0142 (4)0.2772 (5)0.6790 (4)0.021 (5)*0.149 (3)
C90.0341 (5)0.3673 (4)0.6553 (4)0.025 (5)*0.149 (3)
C100.0879 (6)0.4073 (4)0.5780 (4)0.027 (5)*0.149 (3)
C110.2108 (7)0.4440 (3)0.5718 (4)0.22 (6)*0.149 (3)
C120.2755 (7)0.4384 (3)0.6438 (4)0.025 (7)*0.149 (3)
C130.4263 (7)0.4068 (4)0.6579 (4)0.040 (9)*0.149 (3)
C140.4640 (7)0.3451 (4)0.7482 (4)0.084 (14)*0.149 (3)
C150.5803 (6)0.2620 (5)0.7762 (4)0.019 (4)*0.149 (3)
C160.5741 (5)0.1682 (5)0.8466 (3)0.012 (4)*0.149 (3)
C170.4513 (6)0.1615 (5)0.8859 (3)0.019 (5)*0.149 (3)
C180.4042 (6)0.0709 (4)0.9098 (2)0.024 (5)*0.149 (3)
C190.2519 (6)0.1032 (5)0.8950 (2)0.005 (4)*0.149 (3)
C200.1846 (6)0.0529 (5)0.8649 (3)0.034 (6)*0.149 (3)
C210.0677 (5)0.1106 (5)0.8005 (4)0.018 (5)*0.149 (3)
C220.0762 (6)0.0622 (5)0.7436 (4)0.014 (4)*0.149 (3)
C230.0399 (5)0.1211 (5)0.6576 (4)0.021 (5)*0.149 (3)
C240.0056 (4)0.2305 (5)0.6246 (4)0.07 (2)*0.149 (3)
C250.0503 (5)0.2726 (5)0.5438 (3)0.07 (2)*0.149 (3)
C260.0958 (6)0.3590 (4)0.5211 (3)0.013 (5)*0.149 (3)
C270.2237 (7)0.3655 (4)0.4798 (3)0.020 (4)*0.149 (3)
C280.2945 (8)0.4181 (3)0.5111 (3)0.065 (12)*0.149 (3)
C290.4398 (8)0.3880 (4)0.5247 (3)0.19 (5)*0.149 (3)
C300.5069 (7)0.3823 (4)0.5998 (4)0.066 (11)*0.149 (3)
C310.6290 (6)0.2947 (5)0.6291 (4)0.034 (6)*0.149 (3)
C320.6646 (5)0.2360 (5)0.7151 (4)0.030 (6)*0.149 (3)
C330.7104 (4)0.1265 (6)0.7483 (4)0.043 (17)*0.149 (3)
C340.6548 (5)0.0845 (5)0.8293 (3)0.021 (9)*0.149 (3)
C350.6091 (6)0.0022 (4)0.8521 (3)0.001 (4)*0.149 (3)
C360.4811 (7)0.0090 (4)0.8934 (3)0.017 (4)*0.149 (3)
C370.4101 (7)0.0612 (3)0.8615 (3)0.073 (13)*0.149 (3)
C380.2660 (7)0.0308 (4)0.8476 (3)0.035 (11)*0.149 (3)
C390.1985 (7)0.0252 (4)0.7729 (4)0.059 (10)*0.149 (3)
C400.1249 (6)0.0951 (5)0.5968 (4)0.015 (4)*0.149 (3)
C410.1311 (5)0.1887 (5)0.5267 (3)0.012 (4)*0.149 (3)
C420.2537 (6)0.1953 (5)0.4870 (3)0.012 (4)*0.149 (3)
C430.3006 (7)0.2856 (4)0.4633 (2)0.014 (4)*0.149 (3)
C440.4525 (7)0.2540 (5)0.4778 (3)0.007 (4)*0.149 (3)
C450.5201 (7)0.3042 (5)0.5078 (3)0.035 (6)*0.149 (3)
C460.6372 (5)0.2463 (5)0.5723 (4)0.018 (5)*0.149 (3)
C470.6811 (4)0.1408 (5)0.6040 (4)0.009 (4)*0.149 (3)
C480.7184 (4)0.0797 (5)0.6940 (4)0.039 (7)*0.149 (3)
C490.6701 (5)0.0105 (4)0.7175 (4)0.025 (5)*0.149 (3)
C500.6170 (6)0.0507 (4)0.7949 (4)0.031 (6)*0.149 (3)
C510.4942 (7)0.0871 (3)0.8007 (4)0.022 (11)*0.149 (3)
C520.4290 (7)0.0817 (3)0.7291 (4)0.022 (5)*0.149 (3)
C530.2786 (7)0.0501 (4)0.7149 (4)0.036 (9)*0.149 (3)
C540.2410 (7)0.0118 (4)0.6247 (4)0.060 (10)*0.149 (3)
C550.3691 (7)0.0180 (4)0.5834 (4)0.062 (13)*0.149 (3)
C560.3754 (6)0.1080 (5)0.5162 (3)0.005 (9)*0.149 (3)
C570.4986 (6)0.1440 (5)0.5104 (3)0.041 (9)*0.149 (3)
C580.6104 (5)0.0882 (5)0.5725 (4)0.014 (4)*0.149 (3)
C590.6030 (5)0.0052 (4)0.6423 (4)0.031 (6)*0.149 (3)
C600.4854 (7)0.0399 (4)0.6481 (4)0.026 (6)*0.149 (3)
C10.4872 (5)0.2311 (4)0.4904 (2)0.023 (5)*0.243 (4)
C20.5211 (5)0.1259 (4)0.5270 (2)0.093 (19)*0.243 (4)
C30.6264 (4)0.0674 (4)0.5981 (3)0.029 (5)*0.243 (4)
C40.6924 (3)0.1169 (4)0.6299 (3)0.030 (6)*0.243 (4)
C50.6566 (4)0.2271 (4)0.5919 (3)0.038 (6)*0.243 (4)
C60.5561 (4)0.2830 (4)0.5234 (2)0.027 (6)*0.243 (4)
C70.4543 (5)0.3738 (3)0.5193 (2)0.033 (5)*0.243 (4)
C80.3212 (5)0.3786 (3)0.48352 (18)0.051 (5)*0.243 (4)
C90.3417 (5)0.2904 (3)0.46568 (16)0.018 (4)*0.243 (4)
C100.2374 (5)0.2415 (3)0.47846 (18)0.036 (4)*0.243 (4)
C110.2728 (5)0.1313 (3)0.5161 (2)0.049 (5)*0.243 (4)
C120.4120 (5)0.0745 (3)0.5400 (2)0.039 (4)*0.243 (4)
C130.4490 (5)0.0153 (3)0.6193 (3)0.054 (5)*0.243 (4)
C140.5823 (4)0.0200 (3)0.6553 (3)0.033 (9)*0.243 (4)
C150.6069 (4)0.0546 (3)0.7417 (3)0.054 (5)*0.243 (4)
C160.6766 (3)0.0033 (3)0.7751 (3)0.053 (5)*0.243 (4)
C170.7184 (3)0.0808 (4)0.7205 (3)0.075 (14)*0.243 (4)
C180.6983 (3)0.1683 (4)0.7391 (3)0.038 (5)*0.243 (4)
C190.6600 (4)0.2589 (4)0.6590 (3)0.041 (7)*0.243 (4)
C200.5626 (4)0.3454 (3)0.6555 (3)0.031 (3)*0.243 (4)
C210.4574 (5)0.4041 (3)0.5840 (2)0.043 (4)*0.243 (4)
C220.3284 (5)0.4406 (2)0.6155 (3)0.029 (3)*0.243 (4)
C230.2013 (5)0.4454 (2)0.5810 (3)0.027 (3)*0.243 (4)
C240.1976 (5)0.4134 (3)0.5140 (2)0.057 (5)*0.243 (4)
C250.0887 (4)0.3622 (3)0.5271 (2)0.106 (19)*0.243 (4)
C260.1082 (4)0.2784 (3)0.5097 (2)0.064 (7)*0.243 (4)
C270.0636 (4)0.1912 (4)0.5668 (3)0.041 (4)*0.243 (4)
C280.1653 (5)0.1003 (3)0.5706 (3)0.09 (2)*0.243 (4)
C290.2013 (5)0.0137 (3)0.6468 (3)0.049 (4)*0.243 (4)
C300.3464 (5)0.0454 (3)0.6716 (3)0.042 (4)*0.243 (4)
C310.3718 (5)0.0814 (2)0.7624 (3)0.034 (4)*0.243 (4)
C320.4988 (5)0.0857 (2)0.7966 (3)0.080 (16)*0.243 (4)
C330.5028 (5)0.0540 (2)0.8636 (2)0.058 (5)*0.243 (4)
C340.6123 (4)0.0032 (3)0.8506 (2)0.12 (2)*0.243 (4)
C350.5926 (4)0.0810 (3)0.8682 (2)0.075 (8)*0.243 (4)
C360.6370 (4)0.1685 (4)0.8111 (3)0.039 (4)*0.243 (4)
C370.5344 (5)0.2593 (3)0.8070 (2)0.09 (3)*0.243 (4)
C380.4984 (5)0.3451 (3)0.7312 (3)0.047 (5)*0.243 (4)
C390.3538 (5)0.4043 (3)0.7064 (3)0.035 (4)*0.243 (4)
C400.0939 (4)0.4136 (3)0.6361 (3)0.061 (6)*0.243 (4)
C410.0246 (3)0.3624 (3)0.6027 (3)0.052 (5)*0.243 (4)
C420.0180 (3)0.2786 (4)0.6574 (3)0.071 (13)*0.243 (4)
C430.0023 (3)0.1914 (4)0.6388 (3)0.036 (4)*0.243 (4)
C440.0403 (4)0.1007 (4)0.7185 (3)0.022 (7)*0.243 (4)
C450.1376 (5)0.0140 (3)0.7222 (3)0.033 (3)*0.243 (4)
C460.2428 (5)0.0447 (3)0.7938 (3)0.039 (4)*0.243 (4)
C470.2461 (5)0.0139 (3)0.8584 (2)0.027 (3)*0.243 (4)
C480.3793 (5)0.0187 (3)0.89394 (19)0.059 (6)*0.243 (4)
C490.3584 (5)0.0695 (3)0.91185 (16)0.007 (4)*0.243 (4)
C500.4629 (5)0.1182 (3)0.89946 (18)0.038 (5)*0.243 (4)
C510.4269 (5)0.2282 (3)0.8617 (2)0.047 (4)*0.243 (4)
C520.2882 (5)0.2853 (3)0.8377 (2)0.035 (4)*0.243 (4)
C530.2511 (5)0.3748 (3)0.7586 (3)0.037 (4)*0.243 (4)
C540.1181 (4)0.3793 (3)0.7226 (3)0.034 (9)*0.243 (4)
C550.0735 (4)0.2921 (3)0.7799 (3)0.021 (3)*0.243 (4)
C560.0073 (3)0.2426 (4)0.7479 (3)0.017 (4)*0.243 (4)
C570.0431 (4)0.1326 (4)0.7860 (3)0.029 (5)*0.243 (4)
C580.1442 (4)0.0768 (3)0.8545 (2)0.016 (4)*0.243 (4)
C590.2128 (5)0.1288 (3)0.8874 (2)0.017 (4)*0.243 (4)
C600.1789 (5)0.2339 (3)0.8511 (2)0.11 (2)*0.243 (4)
C10.6777 (6)0.2246 (6)0.7041 (5)0.022 (5)*0.139 (4)
C20.7087 (5)0.1207 (6)0.7530 (5)0.007 (9)*0.139 (4)
C30.6493 (6)0.0814 (6)0.8330 (4)0.09 (3)*0.139 (4)
C40.5607 (7)0.1479 (6)0.8603 (4)0.11 (3)*0.139 (4)
C50.5278 (8)0.2567 (6)0.8089 (5)0.07 (4)*0.139 (4)
C60.5852 (7)0.2943 (6)0.7324 (5)0.053 (8)*0.139 (4)
C70.4994 (8)0.3779 (5)0.6595 (5)0.042 (8)*0.139 (4)
C80.5385 (7)0.3604 (5)0.5852 (5)0.037 (7)*0.139 (4)
C90.6486 (6)0.2657 (6)0.6129 (5)0.066 (11)*0.139 (4)
C100.6527 (6)0.2006 (6)0.5751 (4)0.034 (6)*0.139 (4)
C110.6863 (5)0.0917 (6)0.6261 (5)0.008 (8)*0.139 (4)
C120.7136 (5)0.0525 (5)0.7135 (5)0.016 (6)*0.139 (4)
C130.6568 (5)0.0287 (5)0.7686 (5)0.027 (5)*0.139 (4)
C140.6172 (6)0.0111 (5)0.8430 (4)0.038 (10)*0.139 (4)
C150.4986 (7)0.0335 (5)0.8802 (3)0.027 (6)*0.139 (4)
C160.4060 (7)0.0357 (6)0.9091 (3)0.019 (5)*0.139 (4)
C170.4360 (8)0.1246 (6)0.8993 (3)0.11 (3)*0.139 (4)
C180.3252 (8)0.2187 (7)0.8722 (4)0.030 (7)*0.139 (4)
C190.3828 (8)0.3005 (6)0.8161 (5)0.075 (13)*0.139 (4)
C200.3003 (8)0.3801 (5)0.7465 (5)0.073 (12)*0.139 (4)
C210.3599 (8)0.4196 (4)0.6664 (6)0.17 (4)*0.139 (4)
C220.2540 (8)0.4458 (3)0.5997 (5)0.023 (5)*0.139 (4)
C230.2918 (8)0.4293 (4)0.5286 (4)0.060 (10)*0.139 (4)
C240.4365 (8)0.3854 (5)0.5214 (4)0.048 (14)*0.139 (4)
C250.4412 (8)0.3173 (6)0.4820 (3)0.083 (13)*0.139 (4)
C260.5468 (7)0.2272 (6)0.5081 (4)0.109 (19)*0.139 (4)
C270.5146 (7)0.1349 (6)0.5178 (4)0.32 (13)*0.139 (4)
C280.6009 (7)0.0512 (6)0.5907 (4)0.005 (5)*0.139 (4)
C290.5466 (7)0.0271 (5)0.6439 (5)0.023 (7)*0.139 (4)
C300.5753 (7)0.0679 (4)0.7348 (5)0.030 (6)*0.139 (4)
C310.4501 (7)0.0911 (3)0.7736 (5)0.019 (5)*0.139 (4)
C320.4127 (7)0.0742 (4)0.8444 (4)0.043 (8)*0.139 (4)
C330.2680 (7)0.0305 (5)0.8519 (4)0.11 (4)*0.139 (4)
C340.2635 (7)0.0373 (6)0.8918 (3)0.078 (13)*0.139 (4)
C350.1574 (7)0.1278 (6)0.8654 (4)0.072 (12)*0.139 (4)
C360.1893 (7)0.2204 (6)0.8556 (4)0.001 (7)*0.139 (4)
C370.1033 (7)0.3039 (6)0.7823 (5)0.008 (5)*0.139 (4)
C380.1576 (7)0.3813 (5)0.7293 (5)0.046 (12)*0.139 (4)
C390.1291 (7)0.4223 (4)0.6386 (5)0.046 (8)*0.139 (4)
C400.2060 (7)0.3880 (5)0.4935 (4)0.042 (7)*0.139 (4)
C410.2985 (8)0.3190 (6)0.4647 (3)0.024 (5)*0.139 (4)
C420.2680 (8)0.2303 (6)0.4740 (3)0.13 (3)*0.139 (4)
C430.3786 (8)0.1365 (6)0.5012 (4)0.055 (13)*0.139 (4)
C440.3218 (8)0.0546 (6)0.5571 (5)0.069 (12)*0.139 (4)
C450.4042 (8)0.0252 (5)0.6268 (5)0.052 (8)*0.139 (4)
C460.3443 (8)0.0647 (4)0.7069 (5)0.12 (3)*0.139 (4)
C470.2047 (7)0.0224 (4)0.7138 (5)0.036 (7)*0.139 (4)
C480.1660 (7)0.0049 (5)0.7880 (5)0.027 (5)*0.139 (4)
C490.0556 (6)0.0897 (5)0.7602 (5)0.053 (9)*0.139 (4)
C500.0512 (6)0.1545 (6)0.7982 (4)0.033 (6)*0.139 (4)
C510.0178 (5)0.2632 (6)0.7468 (5)0.015 (8)*0.139 (4)
C520.0096 (5)0.3028 (5)0.6597 (5)0.024 (7)*0.139 (4)
C530.0473 (6)0.3837 (4)0.6046 (5)0.059 (10)*0.139 (4)
C540.0870 (6)0.3659 (5)0.5304 (4)0.025 (9)*0.139 (4)
C550.0544 (6)0.2736 (5)0.5401 (4)0.018 (10)*0.139 (4)
C560.1433 (7)0.2071 (6)0.5127 (4)0.11 (3)*0.139 (4)
C570.1761 (7)0.0985 (6)0.5640 (4)0.08 (3)*0.139 (4)
C580.1184 (7)0.0611 (5)0.6408 (5)0.051 (8)*0.139 (4)
C590.0261 (5)0.1308 (5)0.6689 (5)0.031 (7)*0.139 (4)
C600.0054 (5)0.2346 (5)0.6201 (5)0.002 (6)*0.139 (4)
C10.1416 (3)0.2217 (3)0.50799 (16)0.024 (3)*0.318 (5)
C20.2734 (3)0.2109 (2)0.47901 (13)0.025 (3)*0.318 (5)
C30.3454 (3)0.2880 (2)0.46348 (12)0.107 (15)*0.318 (5)
C40.2827 (4)0.37231 (19)0.47823 (13)0.031 (3)*0.318 (5)
C50.1449 (3)0.3836 (2)0.50886 (16)0.029 (2)*0.318 (5)
C60.0756 (3)0.3098 (2)0.52339 (17)0.019 (2)*0.318 (5)
C70.0004 (2)0.2777 (3)0.5980 (2)0.027 (2)*0.318 (5)
C80.0193 (2)0.1691 (3)0.6293 (2)0.024 (2)*0.318 (5)
C90.1065 (3)0.1347 (3)0.57367 (19)0.026 (2)*0.318 (5)
C100.2050 (3)0.0408 (2)0.6068 (2)0.028 (2)*0.318 (5)
C110.3428 (3)0.0291 (2)0.57603 (18)0.033 (4)*0.318 (5)
C120.3764 (3)0.1125 (2)0.51341 (15)0.051 (13)*0.318 (5)
C130.5120 (3)0.1285 (2)0.51960 (16)0.017 (4)*0.318 (5)
C140.4930 (3)0.2374 (2)0.48840 (14)0.081 (14)*0.318 (5)
C150.5718 (3)0.2735 (3)0.52642 (17)0.053 (7)*0.318 (5)
C160.5065 (4)0.3621 (2)0.54155 (17)0.033 (3)*0.318 (5)
C170.3650 (4)0.41046 (18)0.51815 (16)0.034 (3)*0.318 (5)
C180.2788 (4)0.44517 (14)0.57391 (18)0.022 (2)*0.318 (5)
C190.1423 (3)0.42833 (17)0.56787 (18)0.026 (2)*0.318 (5)
C200.0709 (3)0.3976 (2)0.6394 (2)0.028 (3)*0.318 (5)
C210.0016 (2)0.3205 (3)0.6548 (2)0.034 (3)*0.318 (5)
C220.0148 (2)0.2571 (3)0.7449 (2)0.069 (12)*0.318 (5)
C230.0324 (3)0.1533 (3)0.7747 (2)0.030 (3)*0.318 (5)
C240.0353 (3)0.1084 (3)0.7159 (2)0.045 (8)*0.318 (5)
C250.1381 (3)0.0103 (2)0.7502 (2)0.029 (2)*0.318 (5)
C260.2208 (4)0.0226 (2)0.6970 (2)0.043 (4)*0.318 (5)
C270.3683 (4)0.07352 (16)0.7221 (2)0.019 (2)*0.318 (5)
C280.4435 (4)0.04159 (18)0.64734 (19)0.036 (3)*0.318 (5)
C290.5741 (3)0.0261 (2)0.6530 (2)0.051 (10)*0.318 (5)
C300.6090 (3)0.0608 (2)0.58766 (19)0.085 (12)*0.318 (5)
C310.6914 (2)0.0987 (3)0.6280 (2)0.052 (11)*0.318 (5)
C320.6731 (2)0.2024 (3)0.5982 (2)0.022 (3)*0.318 (5)
C330.6704 (3)0.2476 (3)0.6568 (2)0.029 (4)*0.318 (5)
C340.5679 (3)0.3460 (2)0.6221 (2)0.030 (3)*0.318 (5)
C350.4849 (4)0.3790 (2)0.6757 (2)0.045 (4)*0.318 (5)
C360.3372 (4)0.42987 (16)0.6508 (2)0.021 (2)*0.318 (5)
C370.2621 (4)0.39725 (18)0.7257 (2)0.040 (3)*0.318 (5)
C380.1329 (3)0.3815 (2)0.7200 (2)0.049 (10)*0.318 (5)
C390.0976 (3)0.2949 (2)0.78513 (19)0.121 (15)*0.318 (5)
C400.1344 (3)0.0826 (3)0.84608 (17)0.063 (8)*0.318 (5)
C410.1994 (4)0.0055 (2)0.83084 (18)0.032 (3)*0.318 (5)
C420.3409 (4)0.05439 (18)0.85476 (16)0.037 (3)*0.318 (5)
C430.4266 (4)0.08884 (15)0.79903 (18)0.021 (2)*0.318 (5)
C440.5632 (3)0.07243 (17)0.80485 (18)0.024 (2)*0.318 (5)
C450.6348 (3)0.0417 (2)0.7334 (2)0.027 (3)*0.318 (5)
C460.7074 (2)0.0354 (3)0.7181 (2)0.028 (3)*0.318 (5)
C470.7048 (2)0.0785 (3)0.7749 (2)0.022 (2)*0.318 (5)
C480.6857 (2)0.1871 (3)0.7434 (2)0.022 (3)*0.318 (5)
C490.5987 (3)0.2213 (3)0.79926 (19)0.024 (2)*0.318 (5)
C500.5006 (3)0.3153 (2)0.7662 (2)0.026 (2)*0.318 (5)
C510.3633 (3)0.3265 (2)0.79711 (18)0.041 (4)*0.318 (5)
C520.3289 (3)0.2435 (2)0.85958 (16)0.064 (11)*0.318 (5)
C530.1938 (3)0.2275 (2)0.85337 (16)0.043 (10)*0.318 (5)
C540.2129 (3)0.1187 (3)0.88439 (14)0.088 (13)*0.318 (5)
C550.3605 (4)0.0678 (2)0.90975 (12)0.077 (17)*0.318 (5)
C560.4232 (4)0.0167 (2)0.89494 (13)0.039 (4)*0.318 (5)
C570.5608 (3)0.0279 (2)0.86437 (15)0.024 (2)*0.318 (5)
C580.6298 (3)0.0464 (2)0.84973 (16)0.020 (2)*0.318 (5)
C590.5638 (3)0.1342 (3)0.86517 (16)0.020 (3)*0.318 (5)
C600.4322 (3)0.1452 (2)0.89434 (13)0.025 (3)*0.318 (5)
C10.1986 (4)0.1093 (3)0.88109 (9)0.009 (5)*0.151 (4)
C20.1454 (3)0.0587 (3)0.84416 (10)0.025 (5)*0.151 (4)
C30.0443 (3)0.1156 (2)0.77080 (11)0.033 (6)*0.151 (4)
C40.0016 (3)0.2208 (3)0.73723 (11)0.030 (5)*0.151 (4)
C50.0576 (3)0.2738 (3)0.77568 (11)0.044 (7)*0.151 (4)
C60.1541 (3)0.2192 (3)0.84623 (10)0.029 (6)*0.151 (4)
C70.2736 (4)0.2547 (3)0.85252 (10)0.037 (6)*0.151 (4)
C80.3933 (4)0.1666 (3)0.89152 (9)0.036 (6)*0.151 (4)
C90.3468 (4)0.0769 (3)0.90915 (8)0.09 (3)*0.151 (4)
C100.4343 (4)0.0050 (3)0.89920 (7)0.023 (6)*0.151 (4)
C110.3786 (3)0.0587 (2)0.86118 (8)0.016 (5)*0.151 (4)
C120.2369 (3)0.0273 (2)0.83405 (9)0.017 (4)*0.151 (4)
C130.1931 (3)0.0235 (2)0.75446 (10)0.007 (4)*0.151 (4)
C140.0733 (3)0.0649 (2)0.71521 (11)0.025 (5)*0.151 (4)
C150.0574 (3)0.1214 (2)0.62856 (11)0.045 (7)*0.151 (4)
C160.0121 (2)0.2315 (2)0.59328 (11)0.010 (4)*0.151 (4)
C170.0151 (3)0.2803 (2)0.64634 (11)0.020 (7)*0.151 (4)
C180.0309 (3)0.3703 (2)0.62798 (12)0.034 (6)*0.151 (4)
C190.0759 (3)0.3658 (2)0.70853 (12)0.063 (9)*0.151 (4)
C200.1902 (3)0.3998 (3)0.71412 (12)0.054 (10)*0.151 (4)
C210.2913 (3)0.3430 (3)0.78776 (11)0.035 (6)*0.151 (4)
C220.4287 (3)0.3471 (3)0.75945 (11)0.029 (6)*0.151 (4)
C230.5430 (3)0.2628 (3)0.79704 (10)0.021 (6)*0.151 (4)
C240.5249 (3)0.1708 (3)0.86404 (9)0.033 (6)*0.151 (4)
C250.6162 (3)0.0850 (3)0.85389 (8)0.021 (5)*0.151 (4)
C260.5720 (3)0.0008 (3)0.87115 (7)0.029 (5)*0.151 (4)
C270.6014 (3)0.0515 (2)0.81563 (7)0.055 (9)*0.151 (4)
C280.4820 (3)0.0873 (2)0.80959 (8)0.036 (9)*0.151 (4)
C290.4394 (3)0.0838 (2)0.73304 (8)0.21 (5)*0.151 (4)
C300.2917 (3)0.0513 (2)0.70497 (9)0.056 (13)*0.151 (4)
C310.2756 (3)0.00829 (18)0.61385 (9)0.042 (7)*0.151 (4)
C320.1615 (2)0.09255 (18)0.57664 (10)0.013 (6)*0.151 (4)
C330.1791 (2)0.18466 (17)0.50955 (9)0.022 (5)*0.151 (4)
C340.0872 (2)0.27046 (18)0.51955 (10)0.016 (5)*0.151 (4)
C350.1318 (2)0.35653 (18)0.50225 (10)0.017 (4)*0.151 (4)
C360.1026 (3)0.4075 (2)0.55769 (11)0.054 (8)*0.151 (4)
C370.2228 (3)0.4427 (2)0.56398 (11)0.019 (5)*0.151 (4)
C380.2652 (3)0.4387 (2)0.64014 (12)0.14 (3)*0.151 (4)
C390.4125 (3)0.4064 (2)0.66833 (12)0.062 (15)*0.151 (4)
C400.6462 (3)0.2340 (3)0.74484 (10)0.038 (6)*0.151 (4)
C410.6912 (3)0.1243 (3)0.78009 (8)0.025 (5)*0.151 (4)
C420.7193 (3)0.0754 (2)0.72699 (8)0.019 (8)*0.151 (4)
C430.6731 (3)0.0142 (2)0.74533 (7)0.047 (8)*0.151 (4)
C440.6283 (3)0.01044 (19)0.66521 (7)0.056 (8)*0.151 (4)
C450.5141 (3)0.04447 (18)0.65948 (8)0.060 (11)*0.151 (4)
C460.4130 (2)0.01255 (16)0.58568 (8)0.045 (8)*0.151 (4)
C470.4306 (2)0.10123 (15)0.52103 (7)0.049 (8)*0.151 (4)
C480.3108 (2)0.18922 (15)0.48225 (8)0.031 (5)*0.151 (4)
C490.3577 (2)0.27881 (15)0.46457 (8)0.016 (6)*0.151 (4)
C500.2700 (2)0.36083 (17)0.47412 (9)0.024 (6)*0.151 (4)
C510.3262 (2)0.41393 (18)0.51223 (10)0.014 (4)*0.151 (4)
C520.4675 (2)0.3831 (2)0.53943 (10)0.010 (4)*0.151 (4)
C530.5113 (3)0.3792 (2)0.61893 (11)0.004 (4)*0.151 (4)
C540.6308 (3)0.2906 (2)0.65818 (10)0.028 (5)*0.151 (4)
C550.6604 (2)0.2400 (2)0.60243 (9)0.023 (6)*0.151 (4)
C560.7032 (2)0.1347 (2)0.63615 (8)0.033 (7)*0.151 (4)
C570.6473 (2)0.08173 (18)0.59773 (7)0.043 (8)*0.151 (4)
C580.5503 (2)0.13687 (16)0.52705 (7)0.025 (5)*0.151 (4)
C590.5061 (2)0.24649 (16)0.49239 (7)0.017 (6)*0.151 (4)
C600.5592 (2)0.29735 (19)0.52897 (9)0.032 (7)*0.151 (4)
C1210.3984 (6)0.3698 (4)0.1832 (3)0.0592 (13)
H1210.42960.31930.16270.071*
C1220.47818 (14)0.36753 (10)0.24887 (7)0.0558 (12)
H1220.56520.31790.27190.067*
C1230.42704 (17)0.43904 (12)0.27898 (8)0.0529 (12)
H1230.47860.43790.32440.063*
C1240.30324 (17)0.51213 (11)0.24513 (9)0.0534 (12)
H1240.27160.56170.26650.064*
C1250.22436 (15)0.51506 (11)0.18104 (9)0.0551 (12)
H1250.13660.56420.15940.066*
C1260.27583 (13)0.44404 (10)0.14817 (8)0.0548 (12)
H1260.22550.44730.10130.066*
C1270.27499 (15)0.49713 (12)0.10876 (7)0.0450 (10)
H1270.28030.55990.15250.054*
C1280.39530 (13)0.42312 (10)0.06497 (7)0.0413 (10)
H1280.48400.43560.07690.050*
C1290.38590 (13)0.32946 (10)0.00286 (8)0.0393 (10)
H1290.46890.27840.02670.047*
C1300.25837 (13)0.31015 (12)0.01606 (9)0.0424 (10)
H1300.25330.24600.05750.051*
C1310.13578 (13)0.38649 (14)0.02669 (9)0.0443 (10)
H1310.04710.37460.01340.053*
C1320.14432 (14)0.47846 (13)0.08777 (8)0.0461 (11)
H1320.06110.53000.11620.055*
C1330.88564 (11)0.24327 (13)0.11118 (9)0.0533 (12)
H1330.88280.26740.15350.064*
C1340.77689 (12)0.28503 (11)0.04678 (8)0.0541 (12)
H1340.69920.33830.04520.065*
C1350.78178 (13)0.24915 (11)0.01495 (9)0.0516 (12)
H1350.70650.27700.05770.062*
C1360.89606 (15)0.17284 (13)0.01446 (10)0.0554 (13)
H1360.90100.14800.05650.066*
C1371.00708 (14)0.13266 (14)0.05217 (11)0.0601 (14)
H1371.08780.08180.05310.072*
C1380.99850 (12)0.16513 (14)0.11157 (11)0.0538 (13)
H1381.07120.13460.15610.065*
C1391.0848 (5)0.2162 (8)0.3110 (5)0.049 (2)*0.50
H1391.16930.20300.28590.059*0.50
C1401.0169 (9)0.3148 (6)0.2987 (4)0.047 (2)*0.50
H1401.05490.36900.26530.056*0.50
C1410.8933 (9)0.3341 (4)0.3354 (5)0.048 (2)*0.50
H1410.84690.40150.32700.058*0.50
C1420.8376 (5)0.2548 (8)0.3843 (5)0.045 (2)*0.50
H1420.75320.26800.40930.054*0.50
C1430.9056 (10)0.1562 (6)0.3965 (4)0.048 (2)*0.50
H1430.86750.10200.42990.058*0.50
C1441.0291 (10)0.1369 (4)0.3599 (6)0.054 (2)*0.50
H1441.07560.06950.36820.065*0.50
C1450.9390 (11)0.3415 (3)0.3167 (5)0.049 (2)*0.50
H1450.92750.41260.29400.059*0.50
C1461.0528 (8)0.2795 (8)0.2987 (4)0.052 (2)*0.50
H1461.11910.30810.26360.062*0.50
C1471.0696 (6)0.1755 (7)0.3319 (5)0.0409 (19)*0.50
H1471.14740.13310.31960.049*0.50
C1480.9725 (11)0.1335 (3)0.3832 (5)0.048 (2)*0.50
H1480.98400.06250.40590.058*0.50
C1490.8587 (8)0.1956 (8)0.4012 (4)0.049 (2)*0.50
H1490.79230.16690.43620.058*0.50
C1500.8419 (7)0.2996 (7)0.3680 (5)0.055 (3)*0.50
H1500.76410.34200.38030.067*0.50
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
C1210.071 (3)0.064 (3)0.052 (3)0.016 (3)0.004 (2)0.036 (3)
C1220.065 (3)0.056 (3)0.040 (2)0.022 (2)0.005 (2)0.011 (2)
C1230.079 (3)0.056 (3)0.036 (2)0.044 (3)0.005 (2)0.016 (2)
C1240.071 (3)0.056 (3)0.048 (3)0.035 (2)0.017 (2)0.026 (2)
C1250.050 (3)0.053 (3)0.065 (3)0.021 (2)0.006 (2)0.024 (2)
C1260.059 (3)0.061 (3)0.050 (3)0.020 (2)0.004 (2)0.027 (2)
C1270.051 (3)0.036 (2)0.044 (2)0.0136 (19)0.0038 (19)0.0128 (19)
C1280.045 (2)0.042 (2)0.041 (2)0.0143 (18)0.0065 (18)0.0208 (19)
C1290.040 (2)0.038 (2)0.037 (2)0.0010 (17)0.0062 (17)0.0185 (18)
C1300.054 (2)0.039 (2)0.032 (2)0.0170 (19)0.0002 (18)0.0110 (18)
C1310.039 (2)0.052 (3)0.044 (2)0.0147 (19)0.0016 (18)0.022 (2)
C1320.040 (2)0.045 (2)0.043 (2)0.0015 (18)0.0027 (18)0.014 (2)
C1330.050 (3)0.041 (2)0.063 (3)0.017 (2)0.004 (2)0.013 (2)
C1340.046 (3)0.039 (2)0.063 (3)0.0060 (19)0.007 (2)0.011 (2)
C1350.042 (2)0.052 (3)0.048 (3)0.015 (2)0.0004 (19)0.007 (2)
C1360.054 (3)0.061 (3)0.046 (3)0.025 (2)0.022 (2)0.014 (2)
C1370.037 (2)0.052 (3)0.063 (3)0.009 (2)0.017 (2)0.000 (2)
C1380.040 (2)0.051 (3)0.052 (3)0.019 (2)0.000 (2)0.000 (2)
Geometric parameters (Å, º) top
C1—C21.3870C37—C511.4526
C1—C61.4503C38—C391.4483
C1—C91.4564C39—C531.3857
C2—C31.4496C40—C541.3837
C2—C121.4522C40—C411.4470
C3—C41.3873C41—C421.3916
C3—C141.4511C42—C431.4469
C4—C171.4513C42—C561.4501
C4—C51.4526C43—C441.4578
C5—C61.3897C44—C451.3865
C5—C191.4475C44—C571.4536
C6—C71.4503C45—C461.4544
C7—C211.3917C46—C471.3946
C7—C81.4536C47—C581.4517
C8—C241.3906C47—C481.4531
C8—C91.4528C48—C491.4529
C9—C101.3872C49—C501.3859
C10—C261.4501C49—C591.4575
C10—C111.4534C50—C511.4504
C11—C121.3938C51—C521.3906
C11—C281.4491C52—C531.4429
C12—C131.4458C52—C601.4532
C13—C301.3887C53—C541.4567
C13—C141.4578C54—C551.4520
C14—C151.3830C55—C561.3902
C15—C161.4523C55—C601.4510
C15—C321.4585C56—C571.4505
C16—C171.3901C57—C581.3943
C16—C341.4517C58—C591.4465
C17—C181.4510C59—C601.3864
C18—C361.3845C1—C21.3870
C18—C191.4614C1—C61.4503
C19—C201.3859C1—C91.4564
C20—C211.4523C2—C31.4496
C20—C381.4540C2—C121.4522
C21—C221.4488C3—C41.3873
C22—C231.3899C3—C141.4511
C22—C391.4543C4—C171.4513
C23—C241.4460C4—C51.4526
C23—C401.4574C5—C61.3897
C24—C251.4486C5—C191.4475
C25—C261.3866C6—C71.4503
C25—C411.4526C7—C211.3918
C26—C271.4508C7—C81.4536
C27—C431.3852C8—C241.3906
C27—C281.4521C8—C91.4528
C28—C291.3928C9—C101.3872
C29—C451.4477C10—C261.4500
C29—C301.4519C10—C111.4534
C30—C311.4548C11—C121.3938
C31—C321.3883C11—C281.4491
C31—C461.4477C12—C131.4458
C32—C331.4457C13—C301.3887
C33—C481.3908C13—C141.4578
C33—C341.4509C14—C151.3830
C34—C351.3924C15—C161.4523
C35—C361.4522C15—C321.4585
C35—C501.4560C16—C171.3901
C36—C371.4543C16—C341.4517
C37—C381.3823C17—C181.4510
C37—C511.4526C18—C361.3845
C38—C391.4483C18—C191.4614
C39—C531.3856C19—C201.3859
C40—C541.3837C20—C211.4523
C40—C411.4470C20—C381.4540
C41—C421.3916C21—C221.4487
C42—C431.4469C22—C231.3899
C42—C561.4501C22—C391.4543
C43—C441.4577C23—C241.4460
C44—C451.3865C23—C401.4574
C44—C571.4536C24—C251.4486
C45—C461.4544C25—C261.3866
C46—C471.3946C25—C411.4526
C47—C581.4517C26—C271.4508
C47—C481.4531C27—C431.3852
C48—C491.4529C27—C281.4521
C49—C501.3859C28—C291.3928
C49—C591.4575C29—C451.4477
C50—C511.4504C29—C301.4519
C51—C521.3905C30—C311.4548
C52—C531.4429C31—C321.3883
C52—C601.4532C31—C461.4477
C53—C541.4568C32—C331.4457
C54—C551.4520C33—C481.3907
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C12—C13—C14107.9C49—C48—C47107.5
C15—C14—C3120.0C50—C49—C48119.8
C15—C14—C13120.1C50—C49—C59120.0
C3—C14—C13108.0C48—C49—C59108.5
C14—C15—C16119.9C49—C50—C51119.8
C14—C15—C32119.8C49—C50—C35119.8
C16—C15—C32108.0C51—C50—C35108.3
C17—C16—C34119.8C52—C51—C50120.5
C17—C16—C15120.2C52—C51—C37119.7
C34—C16—C15107.8C50—C51—C37107.8
C16—C17—C18120.1C51—C52—C53120.2
C16—C17—C4119.7C51—C52—C60119.5
C18—C17—C4108.2C53—C52—C60108.2
C36—C18—C17120.1C39—C53—C52120.0
C36—C18—C19120.2C39—C53—C54120.0
C17—C18—C19107.5C52—C53—C54107.9
C20—C19—C5120.1C40—C54—C55120.0
C20—C19—C18119.7C40—C54—C53120.0
C5—C19—C18108.3C55—C54—C53108.1
C19—C20—C21119.8C56—C55—C60120.1
C19—C20—C38119.9C56—C55—C54120.0
C21—C20—C38108.3C60—C55—C54107.7
C7—C21—C22120.1C55—C56—C42119.9
C7—C21—C20120.2C55—C56—C57120.0
C22—C21—C20107.8C42—C56—C57108.2
C23—C22—C21120.0C58—C57—C56119.8
C23—C22—C39120.1C58—C57—C44120.3
C21—C22—C39108.1C56—C57—C44107.8
C22—C23—C24120.1C57—C58—C59119.9
C22—C23—C40119.8C57—C58—C47119.5
C24—C23—C40107.8C59—C58—C47108.5
C8—C24—C23120.0C60—C59—C58120.5
C8—C24—C25119.9C60—C59—C49120.0
C23—C24—C25108.3C58—C59—C49107.4
C26—C25—C24120.0C59—C60—C55119.7
C26—C25—C41120.0C59—C60—C52120.2
C24—C25—C41107.9C55—C60—C52108.1
C25—C26—C10120.3C2—C1—C6120.2
C25—C26—C27119.9C2—C1—C9120.1
C10—C26—C27107.9C6—C1—C9107.5
C43—C27—C26120.1C1—C2—C3120.1
C43—C27—C28120.0C1—C2—C12120.2
C26—C27—C28108.0C3—C2—C12108.1
C29—C28—C11119.9C4—C3—C2119.9
C29—C28—C27119.9C4—C3—C14120.1
C11—C28—C27108.1C2—C3—C14107.9
C28—C29—C45120.1C3—C4—C17120.0
C28—C29—C30120.0C3—C4—C5120.1
C45—C29—C30107.8C17—C4—C5108.2
C13—C30—C29119.9C6—C5—C19120.3
C13—C30—C31119.9C6—C5—C4120.0
C29—C30—C31108.0C19—C5—C4107.8
C32—C31—C46120.0C5—C6—C1119.8
C32—C31—C30119.9C5—C6—C7119.8
C46—C31—C30108.1C1—C6—C7108.4
C31—C32—C33120.2C21—C7—C6119.9
C31—C32—C15120.2C21—C7—C8119.8
C33—C32—C15107.8C6—C7—C8108.1
C48—C33—C32120.0C24—C8—C9120.1
C48—C33—C34119.8C24—C8—C7120.0
C32—C33—C34108.3C9—C8—C7107.6
C35—C34—C33119.7C10—C9—C8119.9
C35—C34—C16119.9C10—C9—C1119.8
C33—C34—C16108.1C8—C9—C1108.4
C34—C35—C36120.0C9—C10—C26119.9
C34—C35—C50120.3C9—C10—C11120.2
C36—C35—C50107.8C26—C10—C11108.1
C18—C36—C35120.0C12—C11—C28120.0
C18—C36—C37119.9C12—C11—C10119.9
C35—C36—C37108.0C28—C11—C10107.8
C38—C37—C51119.9C11—C12—C13119.9
C38—C37—C36119.9C11—C12—C2119.8
C51—C37—C36108.2C13—C12—C2108.2
C37—C38—C39120.3C30—C13—C12120.2
C37—C38—C20120.5C30—C13—C14120.1
C39—C38—C20107.7C12—C13—C14107.9
C53—C39—C38119.9C15—C14—C3120.0
C53—C39—C22120.0C15—C14—C13120.1
C38—C39—C22108.2C3—C14—C13108.0
C54—C40—C41120.1C14—C15—C16119.9
C54—C40—C23120.1C14—C15—C32119.8
C41—C40—C23107.9C16—C15—C32108.0
C42—C41—C40120.2C17—C16—C34119.8
C42—C41—C25119.9C17—C16—C15120.2
C40—C41—C25108.1C34—C16—C15107.8
C41—C42—C43119.8C16—C17—C18120.1
C41—C42—C56119.8C16—C17—C4119.7
C43—C42—C56108.2C18—C17—C4108.2
C27—C43—C42120.2C36—C18—C17120.1
C27—C43—C44120.0C36—C18—C19120.2
C42—C43—C44107.8C17—C18—C19107.5
C45—C44—C57120.2C20—C19—C5120.1
C45—C44—C43119.9C20—C19—C18119.7
C57—C44—C43108.0C5—C19—C18108.3
C44—C45—C29120.0C19—C20—C21119.8
C44—C45—C46119.7C19—C20—C38119.9
C29—C45—C46108.3C21—C20—C38108.3
C47—C46—C31120.0C7—C21—C22120.1
C47—C46—C45120.2C7—C21—C20120.2
C31—C46—C45107.8C22—C21—C20107.8
C46—C47—C58120.1C23—C22—C21120.0
C46—C47—C48119.8C23—C22—C39120.1
C58—C47—C48108.1C21—C22—C39108.1
C33—C48—C49120.5C22—C23—C24120.1
C33—C48—C47120.0C22—C23—C40119.8
C49—C48—C47107.5C24—C23—C40107.8
C50—C49—C48119.8C8—C24—C23120.0
C50—C49—C59120.0C8—C24—C25119.9
C48—C49—C59108.5C23—C24—C25108.3
C49—C50—C51119.8C26—C25—C24120.0
C49—C50—C35119.8C26—C25—C41120.0
C51—C50—C35108.3C24—C25—C41107.9
C52—C51—C50120.5C25—C26—C10120.3
C52—C51—C37119.7C25—C26—C27119.9
C50—C51—C37107.8C10—C26—C27107.9
C51—C52—C53120.2C43—C27—C26120.1
C51—C52—C60119.5C43—C27—C28120.0
C53—C52—C60108.2C26—C27—C28108.0
C39—C53—C52120.0C29—C28—C11119.9
C39—C53—C54120.0C29—C28—C27119.9
C52—C53—C54107.9C11—C28—C27108.1
C40—C54—C55120.0C28—C29—C45120.1
C40—C54—C53120.0C28—C29—C30120.0
C55—C54—C53108.1C45—C29—C30107.8
C56—C55—C60120.1C13—C30—C29119.9
C56—C55—C54120.0C13—C30—C31119.9
C60—C55—C54107.7C29—C30—C31108.0
C55—C56—C42119.9C32—C31—C46120.0
C55—C56—C57120.0C32—C31—C30119.9
C42—C56—C57108.2C46—C31—C30108.1
C58—C57—C56119.8C31—C32—C33120.2
C58—C57—C44120.3C31—C32—C15120.2
C56—C57—C44107.8C33—C32—C15107.8
C57—C58—C59119.9C48—C33—C32120.0
C57—C58—C47119.5C48—C33—C34119.8
C59—C58—C47108.5C32—C33—C34108.3
C60—C59—C58120.5C35—C34—C33119.7
C60—C59—C49120.0C35—C34—C16119.9
C58—C59—C49107.4C33—C34—C16108.1
C59—C60—C55119.7C34—C35—C36120.0
C59—C60—C52120.2C34—C35—C50120.3
C55—C60—C52108.1C36—C35—C50107.8
C2—C1—C6120.2C18—C36—C35120.0
C2—C1—C9120.1C18—C36—C37119.9
C6—C1—C9107.5C35—C36—C37108.0
C1—C2—C3120.1C38—C37—C51119.9
C1—C2—C12120.2C38—C37—C36119.9
C3—C2—C12108.1C51—C37—C36108.2
C4—C3—C2119.9C37—C38—C39120.3
C4—C3—C14120.1C37—C38—C20120.5
C2—C3—C14107.9C39—C38—C20107.7
C3—C4—C17120.0C53—C39—C38119.9
C3—C4—C5120.1C53—C39—C22120.0
C17—C4—C5108.2C38—C39—C22108.2
C6—C5—C19120.3C54—C40—C41120.1
C6—C5—C4120.0C54—C40—C23120.1
C19—C5—C4107.8C41—C40—C23107.9
C5—C6—C1119.8C42—C41—C40120.2
C5—C6—C7119.8C42—C41—C25119.9
C1—C6—C7108.4C40—C41—C25108.1
C21—C7—C6119.9C41—C42—C43119.8
C21—C7—C8119.8C41—C42—C56119.8
C6—C7—C8108.1C43—C42—C56108.2
C24—C8—C9120.1C27—C43—C42120.2
C24—C8—C7120.0C27—C43—C44120.0
C9—C8—C7107.6C42—C43—C44107.8
C10—C9—C8119.9C45—C44—C57120.2
C10—C9—C1119.8C45—C44—C43119.9
C8—C9—C1108.4C57—C44—C43108.0
C9—C10—C26119.9C44—C45—C29120.0
C9—C10—C11120.2C44—C45—C46119.7
C26—C10—C11108.1C29—C45—C46108.3
C12—C11—C28120.0C47—C46—C31120.0
C12—C11—C10119.9C47—C46—C45120.2
C28—C11—C10107.9C31—C46—C45107.8
C11—C12—C13119.9C46—C47—C58120.1
C11—C12—C2119.8C46—C47—C48119.8
C13—C12—C2108.2C58—C47—C48108.1
C30—C13—C12120.2C33—C48—C49120.5
C30—C13—C14120.1C33—C48—C47120.0
C12—C13—C14107.9C49—C48—C47107.5
C15—C14—C3120.0C50—C49—C48119.8
C15—C14—C13120.1C50—C49—C59120.0
C3—C14—C13108.0C48—C49—C59108.5
C14—C15—C16119.9C49—C50—C51119.8
C14—C15—C32119.8C49—C50—C35119.8
C16—C15—C32108.0C51—C50—C35108.3
C17—C16—C34119.8C52—C51—C50120.5
C17—C16—C15120.2C52—C51—C37119.7
C34—C16—C15107.8C50—C51—C37107.8
C16—C17—C18120.1C51—C52—C53120.2
C16—C17—C4119.7C51—C52—C60119.5
C18—C17—C4108.2C53—C52—C60108.2
C36—C18—C17120.1C39—C53—C52120.0
C36—C18—C19120.2C39—C53—C54120.0
C17—C18—C19107.5C52—C53—C54107.9
C20—C19—C5120.1C40—C54—C55120.0
C20—C19—C18119.7C40—C54—C53120.0
C5—C19—C18108.3C55—C54—C53108.1
C19—C20—C21119.8C56—C55—C60120.1
C19—C20—C38119.9C56—C55—C54120.0
C21—C20—C38108.3C60—C55—C54107.7
C7—C21—C22120.1C55—C56—C42119.9
C7—C21—C20120.2C55—C56—C57120.0
C22—C21—C20107.8C42—C56—C57108.2
C23—C22—C21120.0C58—C57—C56119.8
C23—C22—C39120.1C58—C57—C44120.3
C21—C22—C39108.1C56—C57—C44107.8
C22—C23—C24120.1C57—C58—C59119.9
C22—C23—C40119.8C57—C58—C47119.5
C24—C23—C40107.8C59—C58—C47108.5
C8—C24—C23120.0C60—C59—C58120.5
C8—C24—C25119.9C60—C59—C49120.0
C23—C24—C25108.3C58—C59—C49107.4
C26—C25—C24120.0C59—C60—C55119.7
C26—C25—C41120.0C59—C60—C52120.2
C24—C25—C41107.9C55—C60—C52108.1
C25—C26—C10120.3C126—C121—C122120.6 (4)
C25—C26—C27119.9C123—C122—C121118.0 (2)
C10—C26—C27107.9C124—C123—C122121.4
C43—C27—C26120.1C125—C124—C123121.1
C43—C27—C28120.0C124—C125—C126118.4
C26—C27—C28108.0C121—C126—C125120.3 (2)
C29—C28—C11119.9C128—C127—C132119.2
C29—C28—C27119.9C127—C128—C129119.7
C11—C28—C27108.1C130—C129—C128121.1
C28—C29—C45120.1C129—C130—C131119.2
C28—C29—C30120.0C132—C131—C130119.9
C45—C29—C30107.8C131—C132—C127120.8
C13—C30—C29119.9C138—C133—C134118.3
C13—C30—C31119.9C135—C134—C133120.5
C29—C30—C31108.0C136—C135—C134120.4
C32—C31—C46120.0C135—C136—C137117.6
C32—C31—C30119.9C138—C137—C136121.2
C46—C31—C30108.1C137—C138—C133122.0
C31—C32—C33120.2C140—C139—C144120.0
C31—C32—C15120.2C141—C140—C139120.0
C33—C32—C15107.8C140—C141—C142120.0
C48—C33—C32120.0C143—C142—C141120.0
C48—C33—C34119.8C144—C143—C142120.0
C32—C33—C34108.3C143—C144—C139120.0
C35—C34—C33119.7C146—C145—C150120.0
C35—C34—C16119.9C145—C146—C147120.0
C33—C34—C16108.1C146—C147—C148120.0
C34—C35—C36120.0C149—C148—C147120.0
C34—C35—C50120.3C148—C149—C150120.0
C36—C35—C50107.8C149—C150—C145120.0
(II) top
Crystal data top
C60·4(C6H6)Z = 4
Mr = 1033.03F(000) = 2112
Triclinic, P1Dx = 1.511 Mg m3
a = 9.9217 (13) ÅMo Kα radiation, λ = 0.71073 Å
b = 15.044 (2) ÅCell parameters from 897 reflections
c = 34.807 (4) Åθ = 3.5–20.0°
α = 65.371 (7)°µ = 0.09 mm1
β = 88.254 (5)°T = 93 K
γ = 74.912 (4)°Block, black
V = 4541.8 (10) Å30.32 × 0.28 × 0.24 mm
Data collection top
Bruker SMART 1000
diffractometer
16366 reflections with I > 2σ(I)
Radiation source: normal-focus sealed tubeRint = 0.044
Graphite monochromatorθmax = 30.5°, θmin = 0.7°
Detector resolution: 8.3 pixels mm-1h = 1414
ω scansk = 1921
60046 measured reflectionsl = 4949
26819 independent reflections
Refinement top
Refinement on F2Secondary atom site location: difference Fourier map
Least-squares matrix: fullHydrogen site location: inferred from neighbouring sites
R[F2 > 2σ(F2)] = 0.053H-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 reflectionsΔρmax = 0.43 e Å3
1561 parametersΔρmin = 0.32 e Å3
0 restraintsExtinction 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
xyzUiso*/UeqOcc. (<1)
C10.12675 (15)0.37925 (11)0.86133 (5)0.0252 (3)
C20.25640 (17)0.39724 (11)0.86254 (5)0.0265 (3)
C30.36135 (16)0.32858 (12)0.89750 (5)0.0246 (3)
C40.33224 (15)0.24444 (12)0.92957 (5)0.0231 (3)
C50.19668 (15)0.22532 (12)0.92825 (5)0.0228 (3)
C60.09590 (15)0.29143 (12)0.89483 (5)0.0239 (3)
C70.01283 (14)0.25112 (12)0.87595 (5)0.0241 (3)
C80.00843 (14)0.31402 (12)0.83048 (5)0.0244 (3)
C90.06195 (15)0.39312 (11)0.82151 (5)0.0258 (3)
C100.12999 (15)0.42488 (11)0.78478 (5)0.0260 (3)
C110.26529 (16)0.44463 (10)0.78591 (5)0.0253 (3)
C120.32743 (16)0.43091 (11)0.82408 (5)0.0261 (3)
C130.47599 (16)0.38295 (11)0.83507 (5)0.0259 (3)
C140.49734 (16)0.31963 (12)0.88065 (5)0.0262 (3)
C150.59864 (15)0.22728 (12)0.89675 (5)0.0258 (3)
C160.56863 (15)0.13923 (12)0.93046 (5)0.0244 (3)
C170.43822 (15)0.14738 (12)0.94654 (4)0.0233 (3)
C180.36905 (15)0.06773 (12)0.95566 (4)0.0232 (3)
C190.21906 (15)0.11656 (12)0.94426 (5)0.0244 (3)
C200.14031 (15)0.07770 (12)0.92621 (5)0.0241 (3)
C210.03483 (14)0.14653 (12)0.89128 (5)0.0241 (3)
C220.03624 (14)0.10053 (12)0.86201 (5)0.0248 (3)
C230.01549 (14)0.16094 (12)0.81855 (5)0.0254 (3)
C240.00667 (14)0.26959 (12)0.80247 (5)0.0250 (3)
C250.06422 (14)0.30309 (12)0.76411 (5)0.0242 (3)
C260.13075 (15)0.37895 (11)0.75548 (5)0.0241 (3)
C270.26653 (15)0.37001 (11)0.73851 (4)0.0231 (3)
C280.34947 (16)0.41069 (11)0.75731 (5)0.0248 (3)
C290.49262 (16)0.36470 (11)0.76794 (5)0.0247 (3)
C300.55715 (16)0.35063 (12)0.80769 (5)0.0257 (3)
C310.66329 (14)0.25329 (12)0.82454 (5)0.0245 (3)
C320.68334 (14)0.19312 (12)0.86796 (5)0.0256 (3)
C330.70574 (14)0.08445 (12)0.88414 (5)0.0250 (3)
C340.63527 (14)0.05093 (12)0.92267 (5)0.0248 (3)
C350.56842 (15)0.02521 (11)0.93128 (5)0.0252 (3)
C360.43247 (16)0.01652 (11)0.94824 (4)0.0248 (3)
C370.34943 (16)0.05678 (11)0.92916 (5)0.0250 (3)
C380.20751 (16)0.01070 (11)0.91843 (5)0.0249 (3)
C390.14267 (16)0.00338 (12)0.87883 (5)0.0258 (3)
C400.10097 (15)0.12675 (12)0.78994 (5)0.0257 (3)
C410.13080 (15)0.21459 (12)0.75640 (5)0.0236 (3)
C420.26102 (15)0.20629 (12)0.74011 (4)0.0229 (3)
C430.32994 (15)0.28572 (11)0.73108 (4)0.0221 (3)
C440.47972 (15)0.23755 (12)0.74232 (4)0.0235 (3)
C450.55876 (15)0.27635 (12)0.76034 (5)0.0239 (3)
C460.66437 (14)0.20732 (12)0.79530 (5)0.0232 (3)
C470.68580 (14)0.10255 (12)0.81073 (5)0.0243 (3)
C480.70682 (14)0.03988 (11)0.85621 (5)0.0237 (3)
C490.63654 (15)0.03924 (11)0.86507 (5)0.0263 (3)
C500.56911 (15)0.07133 (11)0.90186 (5)0.0260 (3)
C510.43400 (16)0.09075 (10)0.90051 (5)0.0255 (3)
C520.37137 (17)0.07725 (11)0.86255 (5)0.0259 (3)
C530.22315 (16)0.02922 (11)0.85153 (5)0.0257 (3)
C540.20199 (16)0.03420 (12)0.80599 (5)0.0260 (3)
C550.33792 (16)0.02495 (12)0.78904 (5)0.0244 (3)
C560.36694 (15)0.10932 (12)0.75690 (5)0.0228 (3)
C570.50234 (15)0.12836 (12)0.75822 (5)0.0224 (3)
C580.60302 (15)0.06194 (12)0.79187 (5)0.0234 (3)
C590.57200 (16)0.02561 (11)0.82523 (5)0.0251 (3)
C600.44267 (17)0.04403 (11)0.82408 (5)0.0258 (3)
C610.48750 (16)0.23496 (12)0.24500 (5)0.0262 (3)
C620.52682 (17)0.12944 (13)0.26308 (5)0.0288 (4)
C630.63292 (17)0.07297 (13)0.29890 (5)0.0317 (4)
C640.69481 (15)0.12502 (14)0.31468 (5)0.0329 (4)
C650.65431 (15)0.23507 (14)0.29578 (5)0.0294 (4)
C660.55199 (15)0.28922 (12)0.26160 (5)0.0262 (3)
C670.44571 (16)0.37837 (12)0.25962 (5)0.0268 (3)
C680.31460 (16)0.37831 (12)0.24185 (5)0.0279 (3)
C690.34045 (16)0.28981 (12)0.23274 (4)0.0259 (3)
C700.24059 (17)0.23647 (14)0.23961 (5)0.0317 (4)
C710.28104 (19)0.12710 (14)0.25875 (5)0.0340 (4)
C720.42068 (19)0.07444 (13)0.27009 (5)0.0332 (4)
C730.4621 (2)0.01608 (13)0.31019 (6)0.0360 (4)
C740.59191 (18)0.01615 (13)0.32775 (6)0.0358 (4)
C750.61628 (18)0.05019 (12)0.37157 (6)0.0359 (4)
C760.68123 (15)0.00340 (14)0.38796 (5)0.0354 (4)
C770.72003 (14)0.08954 (14)0.36014 (5)0.0340 (4)
C780.69470 (15)0.17749 (15)0.36951 (5)0.0338 (4)
C790.65347 (16)0.26806 (14)0.32943 (5)0.0320 (4)
C800.55217 (18)0.35291 (13)0.32742 (6)0.0331 (4)
C810.44607 (18)0.40940 (12)0.29192 (5)0.0303 (4)
C820.31480 (19)0.44315 (12)0.30794 (6)0.0342 (4)
C830.18909 (18)0.44383 (11)0.29053 (6)0.0328 (4)
C840.18957 (16)0.41088 (12)0.25707 (5)0.0311 (4)
C850.08406 (15)0.35545 (13)0.26392 (5)0.0316 (4)
C860.10808 (16)0.27092 (14)0.25555 (5)0.0331 (4)
C870.06857 (17)0.18199 (14)0.28436 (5)0.0348 (4)
C880.17432 (19)0.09295 (14)0.28646 (5)0.0341 (4)
C890.2142 (2)0.00714 (13)0.32445 (6)0.0359 (4)
C900.3600 (2)0.04871 (12)0.33680 (6)0.0358 (4)
C910.38553 (19)0.08408 (11)0.38223 (6)0.0334 (4)
C920.51097 (18)0.08454 (11)0.39937 (5)0.0319 (4)
C930.51060 (16)0.05162 (12)0.43299 (5)0.0305 (4)
C940.61627 (15)0.00328 (13)0.42610 (5)0.0313 (4)
C950.59233 (16)0.08770 (15)0.43464 (5)0.0344 (4)
C960.63179 (17)0.17700 (15)0.40582 (5)0.0359 (4)
C970.52601 (18)0.26596 (14)0.40363 (5)0.0346 (4)
C980.4856 (2)0.35196 (14)0.36575 (6)0.0366 (4)
C990.3403 (2)0.40737 (12)0.35348 (6)0.0350 (4)
C1000.08323 (17)0.40939 (12)0.31850 (6)0.0344 (4)
C1010.01867 (15)0.35546 (13)0.30212 (6)0.0347 (4)
C1020.01982 (14)0.26952 (13)0.32984 (5)0.0317 (4)
C1030.00590 (15)0.18160 (14)0.32058 (5)0.0334 (4)
C1040.04708 (16)0.09082 (13)0.36067 (5)0.0296 (4)
C1050.14820 (18)0.00650 (13)0.36257 (5)0.0311 (4)
C1060.25454 (17)0.04980 (11)0.39806 (5)0.0289 (4)
C1070.25442 (16)0.01871 (11)0.43021 (5)0.0250 (3)
C1080.38557 (16)0.01910 (12)0.44813 (5)0.0264 (3)
C1090.36026 (16)0.06920 (12)0.45709 (4)0.0243 (3)
C1100.46005 (17)0.12237 (14)0.45042 (5)0.0300 (4)
C1110.41914 (19)0.23135 (14)0.43146 (5)0.0334 (4)
C1120.27977 (18)0.28415 (13)0.41973 (5)0.0314 (4)
C1130.2384 (2)0.37446 (13)0.37990 (6)0.0352 (4)
C1140.10759 (18)0.37550 (12)0.36214 (6)0.0334 (4)
C1150.06723 (16)0.28594 (12)0.39119 (5)0.0293 (4)
C1160.00528 (14)0.23403 (13)0.37529 (5)0.0291 (4)
C1170.04617 (15)0.12401 (12)0.39429 (5)0.0258 (3)
C1180.14839 (15)0.07012 (12)0.42842 (5)0.0236 (3)
C1190.21291 (15)0.12440 (12)0.44486 (5)0.0233 (3)
C1200.17371 (16)0.22962 (12)0.42665 (5)0.0259 (3)
C1210.40774 (17)0.37484 (13)0.59107 (5)0.0300 (4)
H12A0.44570.32670.57990.036*
C1220.47818 (17)0.37173 (12)0.62569 (5)0.0282 (3)
H12B0.56420.32150.63820.034*
C1230.42244 (16)0.44227 (12)0.64182 (5)0.0262 (3)
H12C0.47120.44100.66520.031*
C1240.29597 (16)0.51452 (12)0.62402 (5)0.0270 (3)
H12D0.25750.56220.63540.032*
C1250.22544 (16)0.51746 (12)0.58960 (5)0.0267 (3)
H12E0.13840.56690.57750.032*
C1260.28191 (16)0.44830 (12)0.57286 (5)0.0288 (3)
H12F0.23450.45110.54890.035*
C1270.26836 (15)0.49327 (11)0.44663 (5)0.0235 (3)
H12G0.27340.55590.42440.028*
C1280.39085 (15)0.41945 (11)0.46856 (5)0.0218 (3)
H12H0.47950.43180.46150.026*
C1290.38279 (15)0.32776 (11)0.50076 (5)0.0213 (3)
H12I0.46620.27710.51570.026*
C1300.25311 (15)0.30988 (11)0.51121 (5)0.0221 (3)
H13A0.24800.24710.53320.026*
C1310.13063 (15)0.38379 (11)0.48945 (5)0.0234 (3)
H13B0.04190.37170.49660.028*
C1320.13899 (15)0.47537 (11)0.45723 (5)0.0244 (3)
H13C0.05560.52610.44240.029*
C1330.87258 (15)0.24804 (11)0.55743 (5)0.0252 (3)
H13D0.86560.27260.57870.030*
C1340.76720 (15)0.28952 (11)0.52459 (5)0.0262 (3)
H13E0.68820.34270.52340.031*
C1350.77705 (16)0.25344 (12)0.49358 (5)0.0268 (3)
H13F0.70460.28170.47120.032*
C1360.89276 (16)0.17605 (12)0.49523 (5)0.0277 (3)
H13G0.89940.15110.47410.033*
C1370.99909 (15)0.13512 (12)0.52799 (5)0.0278 (3)
H13H1.07900.08290.52900.033*
C1380.98842 (15)0.17048 (11)0.55907 (5)0.0263 (3)
H13I1.06030.14180.58160.032*
C1390.30247 (17)0.51237 (12)0.12339 (5)0.0281 (3)
H13J0.27160.56250.13400.034*
C1400.22223 (16)0.51405 (12)0.09097 (5)0.0286 (3)
H14A0.13600.56500.07950.034*
C1410.26834 (17)0.44108 (13)0.07539 (5)0.0310 (4)
H14B0.21490.44290.05280.037*
C1420.39244 (17)0.36565 (13)0.09290 (5)0.0310 (4)
H14C0.42280.31500.08260.037*
C1430.47269 (17)0.36355 (12)0.12533 (5)0.0286 (3)
H14D0.55790.31180.13720.034*
C1440.42738 (17)0.43770 (12)0.14024 (5)0.0272 (3)
H14E0.48260.43720.16220.033*
C1451.01235 (16)0.13420 (13)0.02502 (5)0.0348 (4)
H14F1.09160.08250.02510.042*
C1461.00548 (16)0.16808 (12)0.05655 (5)0.0323 (4)
H14G1.07980.13930.07840.039*
C1470.88996 (17)0.24415 (12)0.05639 (6)0.0321 (4)
H14H0.88550.26770.07800.039*
C1480.78108 (17)0.28560 (12)0.02450 (6)0.0320 (4)
H14I0.70210.33770.02430.038*
C1490.78748 (16)0.25106 (12)0.00699 (5)0.0294 (4)
H14J0.71260.27900.02860.035*
C1500.90295 (17)0.17595 (13)0.00686 (5)0.0327 (4)
H15A0.90770.15280.02850.039*
C1510.28224 (16)0.49816 (12)0.05464 (5)0.0265 (3)
H15B0.28780.56180.07590.032*
C1520.40350 (15)0.42463 (11)0.03230 (5)0.0240 (3)
H15C0.49220.43800.03810.029*
C1530.39499 (15)0.33129 (11)0.00141 (5)0.0233 (3)
H15D0.47790.28070.01390.028*
C1540.26556 (15)0.31204 (11)0.00705 (5)0.0228 (3)
H15E0.26010.24810.02810.027*
C1550.14349 (15)0.38584 (12)0.01509 (5)0.0250 (3)
H15F0.05480.37260.00920.030*
C1560.15246 (16)0.47874 (12)0.04582 (5)0.0280 (3)
H15G0.06950.52950.06100.034*
C1A0.9352 (13)0.3421 (7)0.6581 (4)0.058 (4)0.50
H1A0.92530.41310.64670.070*0.50
C2A1.0510 (5)0.2773 (5)0.64786 (12)0.0373 (12)0.50
H2A1.11670.30500.62940.045*0.50
C3A1.0646 (3)0.1737 (3)0.66546 (12)0.0181 (6)0.50
H3A1.14090.12950.65950.022*0.50
C4A0.9691 (4)0.1353 (2)0.69125 (11)0.0194 (6)0.50
H4A0.97970.06420.70350.023*0.50
C5A0.8569 (3)0.1982 (4)0.69998 (11)0.0236 (8)0.50
H5A0.78900.17080.71740.028*0.50
C6A0.8435 (4)0.3038 (4)0.68284 (15)0.0295 (11)0.50
H6A0.76740.34710.68930.035*0.50
C7A1.0070 (8)0.3166 (5)0.15061 (14)0.0426 (15)0.50
H7A1.04190.37320.13460.051*0.50
C8A0.8796 (8)0.3296 (4)0.16787 (19)0.0424 (17)0.50
H8A0.82380.39640.16200.051*0.50
C9A0.8319 (4)0.2463 (6)0.19375 (16)0.0355 (11)0.50
H9A0.74560.25530.20610.043*0.50
C10A0.9135 (8)0.1509 (4)0.20080 (13)0.0354 (10)0.50
H10A0.88490.09280.21910.043*0.50
C11A1.0339 (7)0.1388 (4)0.18200 (17)0.0400 (10)0.50
H11A1.08590.07230.18620.048*0.50
C12A1.0826 (4)0.2188 (6)0.15727 (16)0.0405 (12)0.50
H12J1.16780.20810.14460.049*0.50
C1B0.9177 (10)0.3435 (9)0.6633 (4)0.0330 (17)*0.50
H1B0.88050.41320.65760.040*0.50
C2B1.0368 (5)0.3135 (4)0.64755 (16)0.0277 (11)*0.50
H2B1.08680.36090.63150.033*0.50
C3B1.0855 (5)0.2130 (5)0.65500 (16)0.0339 (11)*0.50
H3B1.16780.19180.64290.041*0.50
C4B1.0186 (6)0.1434 (4)0.67930 (18)0.0418 (13)*0.50
H4B1.05610.07420.68440.050*0.50
C5B0.9013 (6)0.1704 (4)0.69616 (17)0.0391 (12)*0.50
H5B0.85660.12020.71310.047*0.50
C6B0.8448 (5)0.2687 (4)0.68947 (16)0.0253 (11)*0.50
H6B0.76100.28820.70130.030*0.50
C7B0.8574 (6)0.1869 (5)0.20216 (16)0.0329 (12)*0.50
H7B0.79250.15440.21910.039*0.50
C8B0.9778 (6)0.1315 (4)0.19442 (18)0.0303 (11)*0.50
H8B0.99810.05960.20630.036*0.50
C9B1.0693 (5)0.1786 (4)0.16983 (17)0.0247 (10)*0.50
H9B1.15400.13900.16500.030*0.50
C10B1.0415 (6)0.2819 (5)0.15196 (18)0.0260 (11)*0.50
H10B1.10500.31360.13390.031*0.50
C11B0.9209 (7)0.3411 (6)0.1599 (2)0.0333 (15)*0.50
H11B0.90180.41290.14840.040*0.50
C12B0.8308 (6)0.2915 (5)0.18495 (19)0.0300 (12)*0.50
H12K0.74730.33020.19070.036*0.50
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
C10.0248 (7)0.0184 (7)0.0312 (8)0.0048 (6)0.0013 (6)0.0157 (7)
C20.0351 (8)0.0167 (7)0.0327 (9)0.0033 (6)0.0034 (7)0.0175 (7)
C30.0298 (8)0.0262 (8)0.0286 (8)0.0086 (6)0.0011 (6)0.0212 (7)
C40.0265 (7)0.0303 (8)0.0198 (7)0.0052 (6)0.0017 (6)0.0191 (7)
C50.0231 (7)0.0293 (8)0.0201 (7)0.0041 (6)0.0079 (6)0.0165 (6)
C60.0181 (7)0.0285 (8)0.0269 (8)0.0009 (6)0.0070 (6)0.0181 (7)
C70.0112 (6)0.0338 (9)0.0271 (8)0.0011 (6)0.0050 (5)0.0157 (7)
C80.0090 (6)0.0272 (8)0.0292 (8)0.0047 (5)0.0017 (5)0.0100 (7)
C90.0209 (7)0.0184 (7)0.0297 (8)0.0075 (6)0.0024 (6)0.0096 (6)
C100.0238 (7)0.0136 (7)0.0277 (8)0.0062 (6)0.0049 (6)0.0026 (6)
C110.0308 (8)0.0083 (6)0.0287 (8)0.0024 (6)0.0018 (6)0.0016 (6)
C120.0344 (8)0.0134 (7)0.0326 (9)0.0080 (6)0.0025 (7)0.0107 (6)
C130.0317 (8)0.0198 (8)0.0314 (9)0.0147 (6)0.0007 (7)0.0110 (7)
C140.0301 (8)0.0297 (8)0.0302 (9)0.0149 (7)0.0005 (6)0.0192 (7)
C150.0220 (7)0.0361 (9)0.0270 (8)0.0130 (6)0.0035 (6)0.0173 (7)
C160.0215 (7)0.0343 (9)0.0176 (7)0.0072 (6)0.0068 (6)0.0107 (6)
C170.0252 (7)0.0313 (8)0.0129 (7)0.0050 (6)0.0024 (5)0.0103 (6)
C180.0252 (7)0.0293 (8)0.0107 (6)0.0055 (6)0.0001 (5)0.0053 (6)
C190.0245 (7)0.0323 (9)0.0143 (7)0.0076 (6)0.0075 (6)0.0084 (6)
C200.0223 (7)0.0292 (8)0.0198 (7)0.0112 (6)0.0099 (6)0.0073 (6)
C210.0135 (6)0.0341 (9)0.0240 (8)0.0094 (6)0.0068 (5)0.0102 (7)
C220.0160 (7)0.0325 (9)0.0306 (8)0.0147 (6)0.0064 (6)0.0133 (7)
C230.0137 (6)0.0376 (9)0.0299 (8)0.0118 (6)0.0006 (6)0.0162 (7)
C240.0097 (6)0.0349 (9)0.0260 (8)0.0018 (6)0.0040 (5)0.0108 (7)
C250.0150 (7)0.0307 (8)0.0195 (7)0.0008 (6)0.0085 (5)0.0070 (6)
C260.0214 (7)0.0207 (7)0.0166 (7)0.0036 (6)0.0082 (5)0.0002 (6)
C270.0280 (8)0.0188 (7)0.0121 (7)0.0047 (6)0.0023 (6)0.0025 (6)
C280.0310 (8)0.0145 (7)0.0215 (8)0.0083 (6)0.0019 (6)0.0008 (6)
C290.0285 (8)0.0206 (8)0.0219 (8)0.0141 (6)0.0080 (6)0.0020 (6)
C300.0255 (8)0.0235 (8)0.0290 (8)0.0167 (6)0.0036 (6)0.0060 (7)
C310.0143 (6)0.0329 (9)0.0292 (8)0.0132 (6)0.0051 (6)0.0123 (7)
C320.0125 (6)0.0377 (9)0.0313 (9)0.0104 (6)0.0015 (6)0.0168 (7)
C330.0102 (6)0.0343 (9)0.0241 (8)0.0002 (6)0.0041 (5)0.0098 (7)
C340.0149 (7)0.0331 (9)0.0180 (7)0.0023 (6)0.0076 (5)0.0072 (6)
C350.0240 (7)0.0210 (8)0.0168 (7)0.0050 (6)0.0065 (6)0.0009 (6)
C360.0288 (8)0.0214 (8)0.0128 (7)0.0030 (6)0.0025 (6)0.0016 (6)
C370.0349 (8)0.0146 (7)0.0181 (7)0.0088 (6)0.0032 (6)0.0012 (6)
C380.0311 (8)0.0228 (8)0.0195 (7)0.0160 (6)0.0102 (6)0.0032 (6)
C390.0268 (8)0.0233 (8)0.0294 (8)0.0176 (6)0.0059 (6)0.0072 (7)
C400.0224 (7)0.0354 (9)0.0261 (8)0.0148 (6)0.0022 (6)0.0153 (7)
C410.0214 (7)0.0333 (9)0.0169 (7)0.0090 (6)0.0057 (5)0.0100 (6)
C420.0266 (7)0.0308 (8)0.0133 (7)0.0075 (6)0.0023 (6)0.0112 (6)
C430.0248 (7)0.0275 (8)0.0096 (6)0.0074 (6)0.0003 (5)0.0035 (6)
C440.0247 (7)0.0308 (8)0.0131 (7)0.0084 (6)0.0071 (6)0.0074 (6)
C450.0209 (7)0.0289 (8)0.0196 (7)0.0113 (6)0.0079 (6)0.0058 (6)
C460.0138 (6)0.0330 (9)0.0210 (7)0.0092 (6)0.0078 (5)0.0085 (6)
C470.0115 (6)0.0353 (9)0.0256 (8)0.0017 (6)0.0059 (5)0.0155 (7)
C480.0101 (6)0.0261 (8)0.0269 (8)0.0050 (5)0.0002 (5)0.0095 (6)
C490.0206 (7)0.0199 (8)0.0293 (8)0.0077 (6)0.0003 (6)0.0094 (6)
C500.0250 (8)0.0140 (7)0.0266 (8)0.0067 (6)0.0035 (6)0.0035 (6)
C510.0330 (8)0.0084 (7)0.0262 (8)0.0022 (6)0.0017 (6)0.0008 (6)
C520.0367 (9)0.0117 (7)0.0306 (9)0.0080 (6)0.0050 (7)0.0095 (6)
C530.0340 (8)0.0199 (8)0.0298 (8)0.0167 (6)0.0039 (7)0.0114 (7)
C540.0300 (8)0.0296 (8)0.0299 (8)0.0166 (7)0.0021 (6)0.0186 (7)
C550.0316 (8)0.0251 (8)0.0270 (8)0.0096 (6)0.0042 (6)0.0201 (7)
C560.0285 (8)0.0285 (8)0.0170 (7)0.0071 (6)0.0019 (6)0.0153 (6)
C570.0239 (7)0.0298 (8)0.0182 (7)0.0063 (6)0.0080 (6)0.0157 (6)
C580.0195 (7)0.0260 (8)0.0261 (8)0.0004 (6)0.0071 (6)0.0162 (7)
C590.0268 (8)0.0184 (7)0.0276 (8)0.0047 (6)0.0033 (6)0.0138 (6)
C600.0366 (9)0.0153 (7)0.0292 (8)0.0040 (6)0.0043 (7)0.0149 (6)
C610.0278 (8)0.0353 (9)0.0146 (7)0.0091 (7)0.0081 (6)0.0099 (7)
C620.0330 (9)0.0349 (9)0.0195 (8)0.0038 (7)0.0106 (6)0.0162 (7)
C630.0258 (8)0.0343 (9)0.0285 (9)0.0057 (7)0.0109 (7)0.0157 (7)
C640.0118 (7)0.0465 (11)0.0299 (9)0.0003 (7)0.0085 (6)0.0117 (8)
C650.0152 (7)0.0462 (10)0.0258 (8)0.0136 (7)0.0100 (6)0.0118 (8)
C660.0240 (7)0.0339 (9)0.0198 (8)0.0142 (6)0.0123 (6)0.0075 (7)
C670.0300 (8)0.0229 (8)0.0221 (8)0.0144 (6)0.0093 (6)0.0007 (6)
C680.0303 (8)0.0232 (8)0.0172 (7)0.0061 (6)0.0015 (6)0.0032 (6)
C690.0290 (8)0.0322 (9)0.0109 (7)0.0084 (7)0.0011 (6)0.0037 (6)
C700.0369 (9)0.0457 (10)0.0120 (7)0.0169 (8)0.0048 (6)0.0081 (7)
C710.0503 (11)0.0435 (10)0.0212 (8)0.0217 (8)0.0010 (7)0.0207 (8)
C720.0479 (10)0.0375 (10)0.0264 (9)0.0124 (8)0.0107 (7)0.0253 (8)
C730.0556 (11)0.0245 (9)0.0353 (10)0.0079 (8)0.0123 (8)0.0219 (8)
C740.0393 (10)0.0236 (8)0.0338 (10)0.0098 (7)0.0114 (8)0.0135 (7)
C750.0307 (9)0.0230 (8)0.0331 (10)0.0145 (7)0.0041 (7)0.0048 (7)
C760.0144 (7)0.0393 (10)0.0308 (9)0.0107 (7)0.0029 (6)0.0046 (8)
C770.0084 (6)0.0505 (11)0.0294 (9)0.0010 (7)0.0001 (6)0.0092 (8)
C780.0126 (7)0.0587 (12)0.0286 (9)0.0167 (7)0.0031 (6)0.0127 (8)
C790.0215 (8)0.0495 (11)0.0317 (9)0.0246 (7)0.0060 (6)0.0149 (8)
C800.0381 (9)0.0397 (10)0.0352 (10)0.0318 (8)0.0102 (7)0.0169 (8)
C810.0393 (9)0.0221 (8)0.0336 (9)0.0204 (7)0.0130 (7)0.0092 (7)
C820.0475 (10)0.0123 (7)0.0428 (11)0.0121 (7)0.0132 (8)0.0100 (7)
C830.0357 (9)0.0095 (7)0.0373 (10)0.0026 (6)0.0079 (7)0.0002 (7)
C840.0274 (8)0.0193 (8)0.0251 (8)0.0018 (6)0.0018 (6)0.0065 (6)
C850.0178 (7)0.0306 (9)0.0239 (8)0.0008 (6)0.0086 (6)0.0062 (7)
C860.0250 (8)0.0445 (10)0.0201 (8)0.0103 (7)0.0127 (6)0.0029 (7)
C870.0278 (8)0.0503 (11)0.0264 (9)0.0211 (8)0.0096 (7)0.0094 (8)
C880.0450 (10)0.0469 (11)0.0263 (9)0.0289 (9)0.0016 (7)0.0205 (8)
C890.0543 (11)0.0336 (10)0.0354 (10)0.0284 (8)0.0027 (8)0.0196 (8)
C900.0591 (12)0.0209 (8)0.0384 (10)0.0146 (8)0.0089 (9)0.0210 (8)
C910.0506 (11)0.0119 (7)0.0342 (9)0.0063 (7)0.0074 (8)0.0080 (7)
C920.0376 (9)0.0117 (7)0.0299 (9)0.0069 (6)0.0056 (7)0.0013 (6)
C930.0277 (8)0.0232 (8)0.0208 (8)0.0044 (6)0.0023 (6)0.0031 (6)
C940.0173 (7)0.0383 (10)0.0195 (8)0.0037 (6)0.0076 (6)0.0004 (7)
C950.0227 (8)0.0564 (12)0.0189 (8)0.0129 (8)0.0091 (6)0.0089 (8)
C960.0247 (8)0.0617 (12)0.0256 (9)0.0225 (8)0.0046 (7)0.0158 (8)
C970.0411 (10)0.0519 (11)0.0306 (9)0.0305 (9)0.0031 (7)0.0258 (9)
C980.0505 (11)0.0402 (10)0.0412 (10)0.0336 (9)0.0106 (8)0.0261 (9)
C990.0544 (11)0.0222 (8)0.0429 (10)0.0203 (8)0.0160 (8)0.0224 (8)
C1000.0275 (8)0.0178 (8)0.0413 (10)0.0083 (6)0.0078 (7)0.0055 (7)
C1010.0130 (7)0.0287 (9)0.0382 (10)0.0076 (6)0.0026 (6)0.0013 (7)
C1020.0080 (6)0.0386 (10)0.0323 (9)0.0004 (6)0.0018 (6)0.0035 (7)
C1030.0150 (7)0.0483 (11)0.0318 (9)0.0153 (7)0.0056 (6)0.0077 (8)
C1040.0235 (8)0.0398 (10)0.0291 (9)0.0228 (7)0.0032 (6)0.0098 (7)
C1050.0413 (9)0.0310 (9)0.0305 (9)0.0274 (8)0.0049 (7)0.0118 (7)
C1060.0400 (9)0.0157 (7)0.0314 (9)0.0155 (7)0.0081 (7)0.0060 (7)
C1070.0295 (8)0.0186 (7)0.0202 (7)0.0105 (6)0.0046 (6)0.0003 (6)
C1080.0298 (8)0.0225 (8)0.0150 (7)0.0038 (6)0.0006 (6)0.0017 (6)
C1090.0275 (8)0.0308 (8)0.0105 (6)0.0076 (6)0.0010 (6)0.0051 (6)
C1100.0330 (9)0.0478 (11)0.0137 (7)0.0171 (8)0.0008 (6)0.0135 (7)
C1110.0457 (10)0.0494 (11)0.0228 (8)0.0262 (9)0.0068 (7)0.0244 (8)
C1120.0438 (10)0.0369 (10)0.0303 (9)0.0171 (8)0.0158 (7)0.0274 (8)
C1130.0512 (11)0.0234 (9)0.0429 (11)0.0132 (8)0.0203 (8)0.0247 (8)
C1140.0367 (9)0.0183 (8)0.0380 (10)0.0051 (7)0.0155 (7)0.0134 (7)
C1150.0217 (7)0.0278 (8)0.0330 (9)0.0013 (6)0.0139 (6)0.0132 (7)
C1160.0109 (6)0.0347 (9)0.0310 (9)0.0015 (6)0.0077 (6)0.0069 (7)
C1170.0155 (7)0.0332 (9)0.0266 (8)0.0128 (6)0.0076 (6)0.0073 (7)
C1180.0220 (7)0.0261 (8)0.0209 (7)0.0124 (6)0.0083 (6)0.0054 (6)
C1190.0253 (7)0.0298 (8)0.0149 (7)0.0096 (6)0.0084 (6)0.0088 (6)
C1200.0282 (8)0.0309 (9)0.0239 (8)0.0079 (6)0.0145 (6)0.0175 (7)
C1210.0351 (9)0.0310 (9)0.0263 (8)0.0071 (7)0.0023 (7)0.0156 (7)
C1220.0290 (8)0.0280 (8)0.0229 (8)0.0089 (7)0.0009 (6)0.0054 (7)
C1230.0356 (9)0.0276 (8)0.0186 (7)0.0182 (7)0.0012 (6)0.0072 (6)
C1240.0341 (8)0.0258 (8)0.0269 (8)0.0147 (7)0.0067 (7)0.0132 (7)
C1250.0261 (8)0.0254 (8)0.0290 (8)0.0083 (6)0.0014 (6)0.0111 (7)
C1260.0305 (8)0.0345 (9)0.0247 (8)0.0105 (7)0.0019 (6)0.0143 (7)
C1270.0277 (8)0.0175 (7)0.0233 (8)0.0050 (6)0.0009 (6)0.0072 (6)
C1280.0213 (7)0.0226 (7)0.0247 (8)0.0068 (6)0.0018 (6)0.0125 (6)
C1290.0211 (7)0.0209 (7)0.0221 (7)0.0018 (6)0.0025 (6)0.0113 (6)
C1300.0274 (7)0.0191 (7)0.0201 (7)0.0068 (6)0.0014 (6)0.0084 (6)
C1310.0204 (7)0.0292 (8)0.0230 (8)0.0065 (6)0.0018 (6)0.0135 (7)
C1320.0227 (7)0.0233 (8)0.0242 (8)0.0005 (6)0.0029 (6)0.0104 (6)
C1330.0239 (7)0.0195 (7)0.0293 (8)0.0083 (6)0.0001 (6)0.0060 (6)
C1340.0206 (7)0.0191 (7)0.0334 (9)0.0026 (6)0.0015 (6)0.0073 (7)
C1350.0228 (7)0.0263 (8)0.0241 (8)0.0073 (6)0.0013 (6)0.0032 (7)
C1360.0275 (8)0.0287 (8)0.0248 (8)0.0113 (6)0.0099 (6)0.0077 (7)
C1370.0194 (7)0.0234 (8)0.0305 (9)0.0040 (6)0.0080 (6)0.0033 (7)
C1380.0185 (7)0.0232 (8)0.0285 (8)0.0071 (6)0.0010 (6)0.0016 (6)
C1390.0357 (9)0.0260 (8)0.0304 (9)0.0148 (7)0.0098 (7)0.0160 (7)
C1400.0262 (8)0.0280 (8)0.0315 (9)0.0085 (6)0.0048 (6)0.0120 (7)
C1410.0328 (9)0.0357 (9)0.0277 (9)0.0094 (7)0.0018 (7)0.0160 (7)
C1420.0392 (9)0.0293 (9)0.0281 (9)0.0060 (7)0.0010 (7)0.0175 (7)
C1430.0319 (8)0.0258 (8)0.0245 (8)0.0070 (7)0.0017 (6)0.0074 (7)
C1440.0378 (9)0.0288 (8)0.0189 (7)0.0179 (7)0.0034 (6)0.0087 (7)
C1450.0214 (8)0.0320 (9)0.0308 (9)0.0017 (7)0.0093 (7)0.0022 (7)
C1460.0218 (8)0.0283 (9)0.0316 (9)0.0099 (6)0.0017 (6)0.0038 (7)
C1470.0317 (9)0.0241 (8)0.0370 (10)0.0099 (7)0.0042 (7)0.0077 (7)
C1480.0250 (8)0.0237 (8)0.0421 (10)0.0038 (6)0.0042 (7)0.0103 (8)
C1490.0232 (8)0.0276 (8)0.0273 (8)0.0057 (6)0.0005 (6)0.0024 (7)
C1500.0306 (8)0.0358 (9)0.0240 (8)0.0087 (7)0.0113 (7)0.0061 (7)
C1510.0300 (8)0.0202 (8)0.0263 (8)0.0063 (6)0.0012 (6)0.0071 (6)
C1520.0225 (7)0.0268 (8)0.0256 (8)0.0068 (6)0.0014 (6)0.0139 (7)
C1530.0243 (7)0.0237 (8)0.0202 (7)0.0007 (6)0.0036 (6)0.0107 (6)
C1540.0290 (8)0.0203 (7)0.0183 (7)0.0062 (6)0.0002 (6)0.0075 (6)
C1550.0231 (7)0.0273 (8)0.0243 (8)0.0073 (6)0.0006 (6)0.0102 (7)
C1560.0248 (8)0.0246 (8)0.0281 (8)0.0010 (6)0.0038 (6)0.0080 (7)
C1A0.101 (8)0.0055 (19)0.045 (5)0.007 (3)0.051 (5)0.002 (3)
C2A0.061 (3)0.041 (3)0.0149 (17)0.041 (3)0.0008 (16)0.000 (2)
C3A0.0072 (13)0.029 (2)0.0167 (15)0.0028 (13)0.0026 (11)0.0136 (15)
C4A0.0209 (16)0.0201 (16)0.0234 (17)0.0132 (14)0.0012 (14)0.0105 (13)
C5A0.0095 (14)0.042 (2)0.0292 (18)0.0075 (14)0.0070 (12)0.0245 (18)
C6A0.032 (2)0.016 (2)0.034 (2)0.0124 (17)0.0112 (16)0.015 (2)
C7A0.074 (5)0.037 (3)0.0154 (18)0.035 (3)0.004 (2)0.003 (2)
C8A0.058 (4)0.009 (2)0.044 (4)0.019 (3)0.020 (3)0.011 (2)
C9A0.0206 (18)0.064 (4)0.035 (2)0.015 (2)0.0147 (16)0.031 (3)
C10A0.059 (3)0.031 (2)0.033 (2)0.029 (2)0.003 (2)0.0182 (19)
C11A0.050 (3)0.024 (2)0.041 (3)0.011 (2)0.001 (2)0.021 (2)
C12A0.0146 (17)0.070 (4)0.035 (2)0.004 (2)0.0054 (16)0.025 (3)
Geometric parameters (Å, º) top
C1—C21.387 (2)C78—C961.390 (2)
C1—C61.450 (2)C78—C791.460 (2)
C1—C91.456 (2)C79—C801.381 (2)
C2—C31.450 (2)C80—C811.447 (2)
C2—C121.452 (2)C80—C981.467 (2)
C3—C41.387 (2)C81—C821.453 (2)
C3—C141.451 (2)C82—C831.399 (3)
C4—C171.451 (2)C82—C991.452 (3)
C4—C51.453 (2)C83—C841.443 (3)
C5—C61.390 (2)C83—C1001.456 (2)
C5—C191.448 (2)C84—C851.457 (2)
C6—C71.450 (2)C85—C861.380 (3)
C7—C211.392 (2)C85—C1011.462 (2)
C7—C81.454 (2)C86—C871.442 (2)
C8—C241.391 (2)C87—C1031.387 (2)
C8—C91.453 (2)C87—C881.446 (3)
C9—C101.387 (2)C88—C891.384 (2)
C10—C261.450 (2)C89—C901.445 (3)
C10—C111.453 (2)C89—C1051.459 (2)
C11—C121.394 (2)C90—C911.449 (2)
C11—C281.449 (2)C91—C921.394 (3)
C12—C131.446 (2)C91—C1061.450 (2)
C13—C301.389 (2)C92—C931.448 (2)
C13—C141.458 (2)C93—C1081.384 (2)
C14—C151.383 (2)C93—C941.452 (2)
C15—C161.452 (2)C94—C951.382 (3)
C15—C321.458 (2)C95—C961.446 (3)
C16—C171.390 (2)C95—C1101.461 (2)
C16—C341.452 (2)C96—C971.445 (3)
C17—C181.451 (2)C97—C981.383 (3)
C18—C361.384 (2)C97—C1111.462 (2)
C18—C191.461 (2)C98—C991.439 (3)
C19—C201.386 (2)C99—C1131.392 (2)
C20—C211.452 (2)C100—C1141.392 (3)
C20—C381.454 (2)C100—C1011.439 (3)
C21—C221.449 (2)C101—C1021.394 (2)
C22—C231.390 (2)C102—C1031.447 (3)
C22—C391.454 (2)C102—C1161.449 (2)
C23—C241.446 (2)C103—C1041.461 (2)
C23—C401.457 (2)C104—C1051.375 (2)
C24—C251.449 (2)C104—C1171.450 (2)
C25—C261.387 (2)C105—C1061.449 (2)
C25—C411.453 (2)C106—C1071.381 (2)
C26—C271.451 (2)C107—C1181.449 (2)
C27—C431.385 (2)C107—C1081.458 (2)
C27—C281.452 (2)C108—C1091.446 (2)
C28—C291.393 (2)C109—C1101.385 (2)
C29—C451.448 (2)C109—C1191.456 (2)
C29—C301.452 (2)C110—C1111.434 (3)
C30—C311.455 (2)C111—C1121.379 (2)
C31—C321.388 (2)C112—C1201.452 (2)
C31—C461.448 (2)C112—C1131.453 (3)
C32—C331.446 (2)C113—C1141.448 (3)
C33—C481.391 (2)C114—C1151.456 (2)
C33—C341.451 (2)C115—C1161.388 (2)
C34—C351.392 (2)C115—C1201.449 (2)
C35—C361.452 (2)C116—C1171.448 (2)
C35—C501.456 (2)C117—C1181.393 (2)
C36—C371.454 (2)C118—C1191.445 (2)
C37—C381.382 (2)C119—C1201.385 (2)
C37—C511.453 (2)C121—C1261.388 (2)
C38—C391.448 (2)C121—C1221.389 (2)
C39—C531.386 (2)C122—C1231.385 (2)
C40—C541.384 (2)C123—C1241.384 (2)
C40—C411.447 (2)C124—C1251.385 (2)
C41—C421.392 (2)C125—C1261.385 (2)
C42—C431.447 (2)C127—C1321.387 (2)
C42—C561.450 (2)C127—C1281.393 (2)
C43—C441.458 (2)C128—C1291.389 (2)
C44—C451.387 (2)C129—C1301.389 (2)
C44—C571.454 (2)C130—C1311.392 (2)
C45—C461.454 (2)C131—C1321.389 (2)
C46—C471.395 (2)C133—C1341.388 (2)
C47—C581.452 (2)C133—C1381.391 (2)
C47—C481.453 (2)C134—C1351.387 (2)
C48—C491.453 (2)C135—C1361.389 (2)
C49—C501.386 (2)C136—C1371.394 (2)
C49—C591.457 (2)C137—C1381.381 (2)
C50—C511.450 (2)C139—C1441.383 (2)
C51—C521.391 (2)C139—C1401.389 (2)
C52—C531.443 (2)C140—C1411.389 (2)
C52—C601.453 (2)C141—C1421.385 (2)
C53—C541.457 (2)C142—C1431.386 (2)
C54—C551.452 (2)C143—C1441.387 (2)
C55—C561.390 (2)C145—C1461.383 (3)
C55—C601.451 (2)C145—C1501.393 (2)
C56—C571.451 (2)C146—C1471.391 (2)
C57—C581.394 (2)C147—C1481.390 (2)
C58—C591.446 (2)C148—C1491.389 (2)
C59—C601.386 (2)C149—C1501.382 (2)
C61—C621.388 (2)C151—C1521.387 (2)
C61—C661.448 (2)C151—C1561.391 (2)
C61—C691.452 (2)C152—C1531.390 (2)
C62—C631.455 (2)C153—C1541.385 (2)
C62—C721.457 (2)C154—C1551.392 (2)
C63—C641.386 (3)C155—C1561.385 (2)
C63—C741.452 (2)C1A—C6A1.310 (12)
C64—C651.448 (2)C1A—C2A1.441 (13)
C64—C771.450 (2)C2A—C3A1.387 (6)
C65—C661.395 (2)C3A—C4A1.356 (5)
C65—C791.449 (2)C4A—C5A1.377 (5)
C66—C671.451 (2)C5A—C6A1.415 (6)
C67—C811.386 (2)C7A—C8A1.385 (8)
C67—C681.458 (2)C7A—C12A1.390 (7)
C68—C841.385 (2)C8A—C9A1.396 (8)
C68—C691.452 (2)C9A—C10A1.375 (7)
C69—C701.386 (2)C10A—C11A1.351 (7)
C70—C711.439 (2)C11A—C12A1.355 (7)
C70—C861.465 (2)C1B—C2B1.338 (11)
C71—C721.380 (2)C1B—C6B1.466 (12)
C71—C881.457 (2)C2B—C3B1.374 (6)
C72—C731.460 (2)C3B—C4B1.357 (6)
C73—C901.396 (3)C4B—C5B1.332 (7)
C73—C741.442 (3)C5B—C6B1.358 (6)
C74—C751.398 (2)C7B—C8B1.358 (6)
C75—C761.438 (3)C7B—C12B1.383 (6)
C75—C921.448 (2)C8B—C9B1.356 (6)
C76—C771.399 (2)C9B—C10B1.363 (6)
C76—C941.457 (2)C10B—C11B1.389 (8)
C77—C781.450 (3)C11B—C12B1.368 (7)
C2—C1—C6120.22 (14)C72—C71—C70119.85 (16)
C2—C1—C9120.07 (15)C72—C71—C88120.53 (16)
C6—C1—C9107.52 (14)C70—C71—C88108.03 (16)
C1—C2—C3120.05 (15)C71—C72—C62120.08 (16)
C1—C2—C12120.19 (15)C71—C72—C73119.82 (16)
C3—C2—C12108.09 (14)C62—C72—C73108.03 (15)
C4—C3—C2119.88 (14)C90—C73—C74120.13 (17)
C4—C3—C14120.13 (14)C90—C73—C72119.70 (17)
C2—C3—C14107.91 (14)C74—C73—C72107.75 (16)
C3—C4—C17120.01 (14)C75—C74—C73119.93 (17)
C3—C4—C5120.12 (14)C75—C74—C63119.90 (18)
C17—C4—C5108.17 (13)C73—C74—C63108.61 (15)
C6—C5—C19120.29 (14)C74—C75—C76119.93 (17)
C6—C5—C4119.96 (14)C74—C75—C92120.19 (18)
C19—C5—C4107.83 (13)C76—C75—C92107.92 (15)
C5—C6—C1119.77 (14)C77—C76—C75120.11 (16)
C5—C6—C7119.77 (14)C77—C76—C94119.43 (17)
C1—C6—C7108.37 (13)C75—C76—C94108.51 (15)
C21—C7—C6119.86 (14)C76—C77—C78119.65 (16)
C21—C7—C8119.79 (14)C76—C77—C64120.06 (17)
C6—C7—C8108.10 (14)C78—C77—C64108.25 (15)
C24—C8—C9120.06 (14)C96—C78—C77120.55 (16)
C24—C8—C7119.97 (14)C96—C78—C79119.71 (17)
C9—C8—C7107.64 (13)C77—C78—C79107.70 (15)
C10—C9—C8119.93 (15)C80—C79—C65119.98 (15)
C10—C9—C1119.78 (15)C80—C79—C78120.32 (16)
C8—C9—C1108.36 (14)C65—C79—C78107.84 (16)
C9—C10—C26119.88 (15)C79—C80—C81120.54 (16)
C9—C10—C11120.24 (15)C79—C80—C98119.83 (16)
C26—C10—C11108.11 (14)C81—C80—C98107.68 (16)
C12—C11—C28120.03 (14)C67—C81—C80119.95 (16)
C12—C11—C10119.91 (15)C67—C81—C82119.87 (15)
C28—C11—C10107.85 (14)C80—C81—C82108.11 (15)
C11—C12—C13119.93 (14)C83—C82—C99120.42 (16)
C11—C12—C2119.81 (14)C83—C82—C81119.48 (17)
C13—C12—C2108.16 (14)C99—C82—C81107.90 (16)
C30—C13—C12120.23 (14)C82—C83—C84120.36 (15)
C30—C13—C14120.09 (14)C82—C83—C100119.32 (17)
C12—C13—C14107.85 (14)C84—C83—C100108.29 (16)
C15—C14—C3120.04 (15)C68—C84—C83120.29 (15)
C15—C14—C13120.08 (15)C68—C84—C85119.41 (16)
C3—C14—C13107.98 (13)C83—C84—C85108.22 (15)
C14—C15—C16119.92 (14)C86—C85—C84120.55 (15)
C14—C15—C32119.81 (15)C86—C85—C101120.26 (15)
C16—C15—C32107.99 (14)C84—C85—C101107.15 (16)
C17—C16—C34119.81 (14)C85—C86—C87120.29 (16)
C17—C16—C15120.21 (14)C85—C86—C70119.90 (15)
C34—C16—C15107.83 (13)C87—C86—C70107.75 (16)
C16—C17—C18120.14 (14)C103—C87—C86119.79 (17)
C16—C17—C4119.70 (14)C103—C87—C88119.97 (16)
C18—C17—C4108.21 (13)C86—C87—C88108.33 (15)
C36—C18—C17120.12 (14)C89—C88—C87120.51 (16)
C36—C18—C19120.24 (14)C89—C88—C71119.39 (17)
C17—C18—C19107.49 (13)C87—C88—C71107.94 (15)
C20—C19—C5120.13 (14)C88—C89—C90120.75 (17)
C20—C19—C18119.65 (14)C88—C89—C105119.60 (17)
C5—C19—C18108.30 (13)C90—C89—C105107.83 (15)
C19—C20—C21119.75 (14)C73—C90—C89119.82 (17)
C19—C20—C38119.87 (14)C73—C90—C91119.83 (17)
C21—C20—C38108.29 (14)C89—C90—C91108.43 (15)
C7—C21—C22120.09 (14)C92—C91—C90120.25 (16)
C7—C21—C20120.19 (14)C92—C91—C106119.63 (16)
C22—C21—C20107.79 (13)C90—C91—C106107.74 (16)
C23—C22—C21119.97 (14)C91—C92—C93120.18 (15)
C23—C22—C39120.06 (14)C91—C92—C75119.66 (16)
C21—C22—C39108.06 (13)C93—C92—C75108.24 (16)
C22—C23—C24120.13 (14)C108—C93—C92120.15 (15)
C22—C23—C40119.80 (14)C108—C93—C94119.76 (16)
C24—C23—C40107.84 (14)C92—C93—C94107.99 (15)
C8—C24—C23120.05 (14)C95—C94—C93120.22 (15)
C8—C24—C25119.86 (14)C95—C94—C76120.40 (16)
C23—C24—C25108.27 (14)C93—C94—C76107.33 (16)
C26—C25—C24120.01 (14)C94—C95—C96120.26 (16)
C26—C25—C41120.02 (14)C94—C95—C110120.03 (15)
C24—C25—C41107.90 (14)C96—C95—C110107.46 (16)
C25—C26—C10120.25 (14)C78—C96—C97119.85 (16)
C25—C26—C27119.88 (14)C78—C96—C95119.70 (18)
C10—C26—C27107.93 (13)C97—C96—C95108.46 (15)
C43—C27—C26120.12 (14)C98—C97—C96120.90 (16)
C43—C27—C28119.96 (14)C98—C97—C111119.27 (17)
C26—C27—C28107.99 (13)C96—C97—C111107.74 (16)
C29—C28—C11119.91 (14)C97—C98—C99120.91 (16)
C29—C28—C27119.92 (14)C97—C98—C80119.40 (17)
C11—C28—C27108.11 (13)C99—C98—C80107.90 (16)
C28—C29—C45120.10 (14)C113—C99—C98119.91 (17)
C28—C29—C30119.96 (14)C113—C99—C82119.73 (17)
C45—C29—C30107.81 (13)C98—C99—C82108.41 (15)
C13—C30—C29119.93 (14)C114—C100—C101119.91 (16)
C13—C30—C31119.91 (14)C114—C100—C83120.20 (17)
C29—C30—C31108.02 (14)C101—C100—C83107.76 (16)
C32—C31—C46120.03 (14)C102—C101—C100120.17 (17)
C32—C31—C30119.87 (14)C102—C101—C85119.33 (17)
C46—C31—C30108.06 (13)C100—C101—C85108.57 (15)
C31—C32—C33120.19 (14)C101—C102—C103119.73 (16)
C31—C32—C15120.24 (14)C101—C102—C116120.09 (17)
C33—C32—C15107.82 (14)C103—C102—C116108.11 (14)
C48—C33—C32120.04 (14)C87—C103—C102120.61 (16)
C48—C33—C34119.77 (15)C87—C103—C104119.63 (17)
C32—C33—C34108.27 (14)C102—C103—C104107.91 (15)
C35—C34—C33119.74 (14)C105—C104—C117120.12 (15)
C35—C34—C16119.95 (14)C105—C104—C103120.20 (16)
C33—C34—C16108.08 (14)C117—C104—C103107.65 (15)
C34—C35—C36120.02 (14)C104—C105—C106120.41 (15)
C34—C35—C50120.34 (14)C104—C105—C89120.08 (16)
C36—C35—C50107.75 (14)C106—C105—C89107.70 (15)
C18—C36—C35119.96 (14)C107—C106—C105119.84 (15)
C18—C36—C37119.88 (14)C107—C106—C91120.10 (15)
C35—C36—C37107.99 (14)C105—C106—C91108.30 (15)
C38—C37—C51119.86 (14)C106—C107—C118120.09 (14)
C38—C37—C36119.89 (14)C106—C107—C108120.29 (15)
C51—C37—C36108.17 (14)C118—C107—C108107.54 (14)
C37—C38—C39120.27 (14)C93—C108—C109120.13 (15)
C37—C38—C20120.46 (14)C93—C108—C107119.63 (15)
C39—C38—C20107.68 (14)C109—C108—C107108.31 (13)
C53—C39—C38119.93 (14)C110—C109—C108120.55 (15)
C53—C39—C22120.00 (14)C110—C109—C119119.72 (14)
C38—C39—C22108.19 (14)C108—C109—C119107.68 (13)
C54—C40—C41120.08 (14)C109—C110—C111120.41 (15)
C54—C40—C23120.08 (14)C109—C110—C95119.30 (16)
C41—C40—C23107.92 (14)C111—C110—C95108.41 (15)
C42—C41—C40120.16 (14)C112—C111—C110120.19 (15)
C42—C41—C25119.95 (14)C112—C111—C97119.96 (16)
C40—C41—C25108.06 (13)C110—C111—C97107.93 (16)
C41—C42—C43119.84 (14)C111—C112—C120120.13 (15)
C41—C42—C56119.81 (14)C111—C112—C113120.36 (16)
C43—C42—C56108.24 (13)C120—C112—C113107.92 (15)
C27—C43—C42120.19 (14)C99—C113—C114120.24 (17)
C27—C43—C44120.03 (14)C99—C113—C112119.60 (17)
C42—C43—C44107.79 (13)C114—C113—C112108.12 (15)
C45—C44—C57120.21 (14)C100—C114—C113120.10 (16)
C45—C44—C43119.95 (14)C100—C114—C115120.09 (17)
C57—C44—C43108.01 (13)C113—C114—C115107.91 (15)
C44—C45—C29120.02 (14)C116—C115—C120119.74 (14)
C44—C45—C46119.72 (14)C116—C115—C114119.84 (16)
C29—C45—C46108.33 (13)C120—C115—C114108.01 (15)
C47—C46—C31120.02 (14)C115—C116—C117120.07 (14)
C47—C46—C45120.16 (14)C115—C116—C102119.90 (15)
C31—C46—C45107.79 (13)C117—C116—C102108.17 (15)
C46—C47—C58120.11 (14)C118—C117—C116120.03 (15)
C46—C47—C48119.75 (14)C118—C117—C104119.60 (15)
C58—C47—C48108.08 (14)C116—C117—C104108.16 (14)
C33—C48—C49120.51 (14)C117—C118—C119119.77 (14)
C33—C48—C47119.96 (14)C117—C118—C107119.95 (15)
C49—C48—C47107.47 (13)C119—C118—C107108.35 (13)
C50—C49—C48119.79 (15)C120—C119—C118120.15 (14)
C50—C49—C59119.99 (15)C120—C119—C109119.73 (14)
C48—C49—C59108.54 (14)C118—C119—C109108.12 (13)
C49—C50—C51119.81 (15)C119—C120—C115120.24 (15)
C49—C50—C35119.84 (15)C119—C120—C112119.82 (14)
C51—C50—C35108.30 (13)C115—C120—C112108.05 (14)
C52—C51—C50120.51 (14)C126—C121—C122119.97 (15)
C52—C51—C37119.72 (14)C123—C122—C121119.72 (15)
C50—C51—C37107.78 (14)C124—C123—C122120.23 (14)
C51—C52—C53120.19 (14)C123—C124—C125120.09 (15)
C51—C52—C60119.52 (14)C124—C125—C126119.93 (15)
C53—C52—C60108.20 (14)C125—C126—C121120.05 (14)
C39—C53—C52120.03 (14)C132—C127—C128119.99 (14)
C39—C53—C54120.01 (14)C129—C128—C127119.72 (14)
C52—C53—C54107.88 (14)C128—C129—C130120.16 (13)
C40—C54—C55120.04 (15)C129—C130—C131120.16 (14)
C40—C54—C53120.05 (15)C132—C131—C130119.56 (14)
C55—C54—C53108.11 (14)C127—C132—C131120.40 (14)
C56—C55—C60120.13 (14)C134—C133—C138119.87 (16)
C56—C55—C54119.97 (14)C135—C134—C133120.08 (14)
C60—C55—C54107.70 (14)C134—C135—C136120.01 (14)
C55—C56—C42119.94 (14)C135—C136—C137119.85 (16)
C55—C56—C57120.04 (14)C138—C137—C136120.04 (14)
C42—C56—C57108.18 (13)C137—C138—C133120.14 (14)
C58—C57—C56119.79 (14)C144—C139—C140119.93 (15)
C58—C57—C44120.25 (13)C141—C140—C139119.81 (15)
C56—C57—C44107.78 (13)C142—C141—C140119.85 (15)
C57—C58—C59119.86 (14)C141—C142—C143120.52 (15)
C57—C58—C47119.55 (14)C142—C143—C144119.36 (15)
C59—C58—C47108.53 (13)C139—C144—C143120.51 (14)
C60—C59—C58120.52 (14)C146—C145—C150119.93 (16)
C60—C59—C49119.97 (14)C145—C146—C147120.16 (15)
C58—C59—C49107.37 (14)C148—C147—C146119.70 (17)
C59—C60—C55119.66 (14)C149—C148—C147120.15 (16)
C59—C60—C52120.19 (14)C150—C149—C148119.94 (15)
C55—C60—C52108.11 (14)C149—C150—C145120.12 (17)
C62—C61—C66120.25 (14)C152—C151—C156119.97 (15)
C62—C61—C69119.57 (15)C151—C152—C153119.83 (14)
C66—C61—C69108.27 (14)C154—C153—C152119.99 (13)
C61—C62—C63120.01 (15)C153—C154—C155120.39 (14)
C61—C62—C72120.00 (15)C156—C155—C154119.42 (14)
C63—C62—C72107.68 (15)C155—C156—C151120.39 (14)
C64—C63—C74120.20 (16)C6A—C1A—C2A120.4 (8)
C64—C63—C62119.67 (15)C3A—C2A—C1A118.7 (6)
C74—C63—C62107.93 (16)C4A—C3A—C2A120.0 (3)
C63—C64—C65120.42 (15)C3A—C4A—C5A120.9 (3)
C63—C64—C77119.79 (16)C4A—C5A—C6A119.6 (3)
C65—C64—C77107.96 (16)C1A—C6A—C5A120.4 (6)
C66—C65—C64119.91 (16)C8A—C7A—C12A118.5 (4)
C66—C65—C79119.60 (15)C7A—C8A—C9A121.0 (4)
C64—C65—C79108.25 (15)C10A—C9A—C8A118.0 (4)
C65—C66—C61119.74 (15)C11A—C10A—C9A120.7 (4)
C65—C66—C67120.22 (15)C10A—C11A—C12A122.0 (3)
C61—C66—C67108.28 (13)C11A—C12A—C7A119.6 (4)
C81—C67—C66119.71 (15)C2B—C1B—C6B119.8 (9)
C81—C67—C68120.46 (15)C1B—C2B—C3B118.9 (7)
C66—C67—C68107.49 (14)C4B—C3B—C2B121.4 (5)
C84—C68—C69120.41 (15)C5B—C4B—C3B121.2 (5)
C84—C68—C67119.54 (16)C4B—C5B—C6B120.9 (5)
C69—C68—C67108.33 (14)C5B—C6B—C1B117.7 (6)
C70—C69—C68120.21 (15)C8B—C7B—C12B118.9 (6)
C70—C69—C61119.79 (15)C9B—C8B—C7B120.3 (5)
C68—C69—C61107.62 (13)C8B—C9B—C10B120.9 (5)
C69—C70—C71120.70 (15)C9B—C10B—C11B120.6 (5)
C69—C70—C86119.51 (16)C12B—C11B—C10B117.2 (6)
C71—C70—C86107.96 (15)C11B—C12B—C7B122.2 (6)
(III) top
Crystal data top
C60·4(C6H6)Z = 4
Mr = 1033.03F(000) = 2112
Triclinic, P1Dx = 1.525 Mg m3
a = 9.8842 (12) ÅMo Kα radiation, λ = 0.71073 Å
b = 15.0159 (19) ÅCell parameters from 788 reflections
c = 34.691 (4) Åθ = 2.6–22.0°
α = 65.377 (3)°µ = 0.09 mm1
β = 88.098 (3)°T = 13 K
γ = 74.812 (2)°Needle, black
V = 4500.2 (10) Å30.35 × 0.09 × 0.08 mm
Data collection top
Bruker SMART 1000
diffractometer
6542 reflections with I > 2σ(I)
Radiation source: fine-focus sealed tubeRint = 0.055
Graphite monochromatorθmax = 27.5°, θmin = 1.9°
Detector resolution: 8.3 pixels mm-1h = 1212
ω scansk = 1719
20798 measured reflectionsl = 4545
20479 independent reflections
Refinement top
Refinement on F2Primary atom site location: structure-invariant direct methods
Least-squares matrix: fullSecondary atom site location: difference Fourier map
R[F2 > 2σ(F2)] = 0.050Hydrogen site location: inferred from neighbouring sites
wR(F2) = 0.091H-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 parametersΔρmax = 0.25 e Å3
0 restraintsΔρmin = 0.23 e Å3
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
xyzUiso*/UeqOcc. (<1)
C10.1251 (4)0.3795 (3)0.86165 (11)0.0241 (9)
C20.2555 (4)0.3968 (3)0.86339 (11)0.0279 (10)
C30.3606 (4)0.3276 (2)0.89820 (10)0.0243 (9)
C40.3310 (4)0.2440 (2)0.93002 (10)0.0193 (8)
C50.1951 (4)0.2249 (3)0.92865 (10)0.0187 (8)
C60.0936 (4)0.2902 (3)0.89567 (10)0.0247 (9)
C70.0111 (4)0.2510 (3)0.87619 (11)0.0255 (9)
C80.0105 (4)0.3146 (3)0.83047 (11)0.0277 (9)
C90.0608 (4)0.3940 (3)0.82156 (11)0.0281 (9)
C100.1297 (4)0.4258 (2)0.78510 (10)0.0262 (9)
C110.2651 (4)0.4448 (2)0.78642 (10)0.0231 (9)
C120.3276 (4)0.4310 (3)0.82436 (11)0.0265 (9)
C130.4757 (4)0.3828 (3)0.83574 (11)0.0271 (10)
C140.4972 (4)0.3190 (3)0.88124 (11)0.0255 (9)
C150.5978 (4)0.2267 (3)0.89758 (10)0.0263 (10)
C160.5686 (4)0.1379 (3)0.93123 (10)0.0213 (9)
C170.4375 (4)0.1465 (3)0.94711 (10)0.0167 (8)
C180.3674 (4)0.0666 (2)0.95617 (9)0.0162 (8)
C190.2177 (4)0.1152 (3)0.94457 (10)0.0178 (8)
C200.1391 (4)0.0768 (3)0.92639 (10)0.0209 (9)
C210.0333 (4)0.1465 (3)0.89129 (11)0.0251 (9)
C220.0354 (4)0.1011 (3)0.86151 (11)0.0272 (10)
C230.0143 (4)0.1624 (3)0.81842 (11)0.0276 (10)
C240.0075 (3)0.2704 (3)0.80221 (10)0.0260 (9)
C250.0638 (3)0.3046 (3)0.76370 (10)0.0225 (9)
C260.1304 (4)0.3805 (2)0.75511 (10)0.0192 (8)
C270.2668 (4)0.3713 (2)0.73841 (9)0.0169 (8)
C280.3501 (4)0.4114 (2)0.75747 (9)0.0208 (8)
C290.4926 (4)0.3658 (3)0.76779 (10)0.0221 (9)
C300.5564 (4)0.3507 (3)0.80857 (10)0.0253 (9)
C310.6633 (4)0.2535 (3)0.82473 (11)0.0264 (10)
C320.6839 (4)0.1920 (3)0.86819 (11)0.0281 (10)
C330.7049 (3)0.0845 (3)0.88395 (11)0.0279 (9)
C340.6340 (3)0.0498 (3)0.92307 (10)0.0228 (9)
C350.5678 (4)0.0258 (3)0.93123 (10)0.0221 (9)
C360.4308 (4)0.0174 (3)0.94829 (10)0.0202 (8)
C370.3487 (4)0.0572 (2)0.92923 (10)0.0221 (8)
C380.2070 (4)0.0111 (3)0.91831 (10)0.0237 (9)
C390.1418 (4)0.0037 (3)0.87817 (11)0.0281 (10)
C400.1009 (4)0.1273 (3)0.78936 (11)0.0295 (10)
C410.1306 (4)0.2162 (3)0.75579 (10)0.0213 (9)
C420.2607 (4)0.2073 (3)0.73982 (10)0.0202 (8)
C430.3305 (4)0.2869 (2)0.73087 (9)0.0151 (8)
C440.4809 (4)0.2381 (3)0.74219 (10)0.0178 (8)
C450.5590 (4)0.2769 (3)0.76025 (10)0.0196 (8)
C460.6653 (4)0.2076 (3)0.79535 (10)0.0232 (9)
C470.6868 (4)0.1030 (3)0.81047 (11)0.0267 (9)
C480.7067 (3)0.0398 (3)0.85604 (10)0.0275 (9)
C490.6357 (4)0.0395 (3)0.86506 (12)0.0309 (10)
C500.5676 (4)0.0713 (2)0.90160 (10)0.0259 (9)
C510.4332 (4)0.0908 (2)0.90010 (10)0.0262 (9)
C520.3706 (4)0.0772 (2)0.86214 (11)0.0280 (10)
C530.2218 (4)0.0284 (3)0.85083 (11)0.0303 (10)
C540.2022 (4)0.0351 (3)0.80536 (11)0.0297 (10)
C550.3379 (4)0.0257 (2)0.78837 (10)0.0277 (9)
C560.3684 (4)0.1097 (2)0.75665 (10)0.0218 (9)
C570.5045 (4)0.1283 (3)0.75811 (10)0.0221 (9)
C580.6028 (4)0.0638 (3)0.79133 (11)0.0252 (9)
C590.5720 (4)0.0251 (3)0.82499 (11)0.0286 (10)
C600.4439 (5)0.0429 (3)0.82318 (11)0.0308 (10)
C610.4865 (4)0.2353 (3)0.24440 (10)0.0205 (9)
C620.5258 (5)0.1296 (3)0.26240 (11)0.0310 (10)
C630.6320 (4)0.0720 (3)0.29819 (12)0.0402 (12)
C640.6950 (4)0.1231 (3)0.31405 (12)0.0411 (12)
C650.6552 (4)0.2339 (3)0.29541 (11)0.0337 (11)
C660.5525 (4)0.2889 (3)0.26139 (10)0.0254 (9)
C670.4463 (4)0.3787 (3)0.25956 (10)0.0206 (9)
C680.3141 (4)0.3796 (2)0.24179 (10)0.0208 (8)
C690.3397 (4)0.2902 (3)0.23236 (10)0.0182 (8)
C700.2410 (4)0.2362 (3)0.23917 (10)0.0291 (10)
C710.2830 (5)0.1268 (3)0.25824 (11)0.0417 (12)
C720.4200 (5)0.0754 (3)0.26960 (11)0.0389 (11)
C730.4604 (6)0.0163 (3)0.30992 (13)0.0514 (14)
C740.5913 (5)0.0176 (3)0.32731 (13)0.0455 (13)
C750.6151 (5)0.0504 (3)0.37094 (13)0.0441 (12)
C760.6803 (4)0.0022 (3)0.38779 (13)0.0511 (13)
C770.7197 (4)0.0869 (4)0.35979 (12)0.0501 (14)
C780.6943 (4)0.1768 (4)0.36959 (12)0.0470 (14)
C790.6544 (4)0.2663 (4)0.32948 (12)0.0415 (13)
C800.5511 (5)0.3529 (4)0.32732 (12)0.0424 (13)
C810.4477 (4)0.4083 (3)0.29198 (10)0.0310 (10)
C820.3145 (5)0.4427 (3)0.30847 (12)0.0336 (10)
C830.1895 (4)0.4441 (3)0.29092 (11)0.0304 (10)
C840.1890 (4)0.4106 (2)0.25738 (11)0.0279 (9)
C850.0840 (4)0.3564 (3)0.26384 (11)0.0298 (10)
C860.1061 (4)0.2718 (3)0.25576 (11)0.0341 (11)
C870.0690 (5)0.1816 (3)0.28447 (12)0.0439 (13)
C880.1731 (5)0.0931 (3)0.28645 (11)0.0413 (13)
C890.2141 (5)0.0072 (3)0.32403 (12)0.0439 (13)
C900.3610 (6)0.0493 (3)0.33670 (12)0.0457 (13)
C910.3853 (5)0.0839 (3)0.38184 (12)0.0376 (11)
C920.5094 (5)0.0856 (3)0.39936 (11)0.0349 (11)
C930.5102 (4)0.0526 (3)0.43307 (10)0.0309 (10)
C940.6159 (4)0.0016 (3)0.42600 (11)0.0339 (11)
C950.5927 (4)0.0867 (4)0.43451 (11)0.0386 (12)
C960.6323 (5)0.1750 (4)0.40599 (13)0.0502 (14)
C970.5268 (5)0.2651 (4)0.40338 (12)0.0447 (13)
C980.4879 (5)0.3498 (3)0.36630 (13)0.0457 (13)
C990.3411 (5)0.4065 (3)0.35367 (12)0.0438 (12)
C1000.0832 (4)0.4091 (3)0.31931 (13)0.0392 (11)
C1010.0169 (4)0.3564 (3)0.30257 (12)0.0397 (11)
C1020.0210 (4)0.2714 (3)0.33025 (12)0.0400 (12)
C1030.0050 (4)0.1814 (3)0.32067 (12)0.0384 (12)
C1040.0460 (4)0.0907 (3)0.36091 (12)0.0356 (12)
C1050.1485 (5)0.0050 (3)0.36316 (11)0.0361 (12)
C1060.2532 (4)0.0500 (2)0.39807 (11)0.0296 (9)
C1070.2543 (4)0.0198 (2)0.43033 (10)0.0214 (9)
C1080.3875 (4)0.0206 (3)0.44817 (10)0.0208 (8)
C1090.3598 (4)0.0679 (3)0.45739 (10)0.0202 (9)
C1100.4594 (4)0.1213 (3)0.45075 (10)0.0299 (10)
C1110.4193 (5)0.2297 (3)0.43195 (11)0.0407 (12)
C1120.2818 (5)0.2813 (3)0.42053 (11)0.0365 (11)
C1130.2394 (5)0.3741 (3)0.38014 (12)0.0433 (12)
C1140.1074 (5)0.3747 (3)0.36279 (13)0.0385 (11)
C1150.0684 (4)0.2855 (3)0.39190 (12)0.0337 (10)
C1160.0046 (4)0.2343 (3)0.37606 (12)0.0340 (11)
C1170.0447 (4)0.1246 (3)0.39463 (11)0.0275 (10)
C1180.1481 (4)0.0696 (3)0.42839 (10)0.0204 (9)
C1190.2133 (4)0.1229 (3)0.44537 (10)0.0187 (8)
C1200.1740 (4)0.2285 (3)0.42722 (11)0.0285 (10)
C1210.4089 (3)0.3747 (2)0.59091 (10)0.0194 (8)
H12A0.44730.32630.57970.023*
C1220.4785 (4)0.3728 (3)0.62558 (10)0.0197 (8)
H12B0.56530.32290.63810.024*
C1230.4224 (3)0.4428 (2)0.64178 (10)0.0169 (8)
H12C0.47080.44110.66540.020*
C1240.2958 (4)0.5158 (3)0.62383 (10)0.0191 (8)
H12D0.25730.56380.63520.023*
C1250.2257 (3)0.5184 (2)0.58939 (10)0.0189 (8)
H12E0.13870.56830.57700.023*
C1260.2823 (3)0.4484 (2)0.57288 (9)0.0171 (8)
H12F0.23430.45080.54910.021*
C1270.2680 (3)0.4931 (2)0.44653 (10)0.0176 (8)
H12G0.27290.55590.42420.021*
C1280.3908 (3)0.4191 (2)0.46851 (9)0.0168 (8)
H12H0.47980.43150.46120.020*
C1290.3837 (3)0.3273 (2)0.50102 (9)0.0153 (8)
H12I0.46750.27690.51610.018*
C1300.2534 (3)0.3097 (3)0.51143 (10)0.0166 (8)
H13A0.24800.24700.53370.020*
C1310.1315 (3)0.3832 (2)0.48955 (9)0.0175 (8)
H13B0.04250.37080.49660.021*
C1320.1392 (3)0.4747 (2)0.45736 (10)0.0172 (8)
H13C0.05520.52520.44260.021*
C1330.8711 (3)0.2486 (2)0.55842 (10)0.0170 (8)
H13D0.86290.27220.58020.020*
C1340.7658 (3)0.2904 (2)0.52547 (9)0.0166 (8)
H13E0.68650.34380.52420.020*
C1350.7769 (4)0.2538 (2)0.49432 (10)0.0197 (8)
H13F0.70410.28160.47200.024*
C1360.8927 (4)0.1775 (2)0.49577 (10)0.0189 (8)
H13G0.89970.15290.47440.023*
C1370.9995 (3)0.1364 (2)0.52839 (9)0.0177 (8)
H13H1.07970.08400.52930.021*
C1380.9884 (3)0.1724 (2)0.55958 (10)0.0177 (8)
H13I1.06140.14470.58180.021*
C1390.3034 (4)0.5127 (2)0.12325 (10)0.0180 (8)
H13J0.27140.56280.13390.022*
C1400.2250 (3)0.5144 (2)0.09068 (10)0.0188 (8)
H14A0.13820.56520.07920.023*
C1410.2723 (4)0.4423 (2)0.07451 (10)0.0205 (8)
H14B0.21990.44510.05140.025*
C1420.3974 (4)0.3655 (2)0.09248 (9)0.0191 (8)
H14C0.42880.31460.08220.023*
C1430.4753 (4)0.3637 (3)0.12527 (10)0.0195 (8)
H14D0.56060.31180.13750.023*
C1440.4287 (4)0.4379 (2)0.14030 (10)0.0188 (8)
H14E0.48330.43730.16250.023*
C1451.0114 (3)0.1362 (2)0.02542 (10)0.0220 (8)
H14F1.09170.08500.02540.026*
C1461.0028 (4)0.1698 (2)0.05753 (10)0.0219 (8)
H14G1.07690.14090.07950.026*
C1470.8867 (4)0.2449 (2)0.05745 (10)0.0204 (9)
H14H0.88190.26810.07920.025*
C1480.7772 (4)0.2867 (2)0.02567 (10)0.0221 (8)
H14I0.69720.33810.02570.026*
C1490.7858 (4)0.2525 (2)0.00648 (10)0.0179 (8)
H14J0.71120.28070.02830.021*
C1500.9025 (4)0.1777 (2)0.00660 (10)0.0221 (8)
H15A0.90820.15470.02850.026*
C1510.2796 (4)0.4969 (3)0.05447 (10)0.0179 (8)
H15B0.28530.56040.07600.021*
C1520.4011 (3)0.4241 (2)0.03243 (9)0.0158 (8)
H15C0.48990.43770.03850.019*
C1530.3931 (3)0.3301 (2)0.00105 (9)0.0159 (8)
H15D0.47640.27930.01410.019*
C1540.2632 (4)0.3115 (2)0.00772 (10)0.0164 (8)
H15E0.25760.24780.02910.020*
C1550.1411 (3)0.3849 (2)0.01437 (10)0.0179 (8)
H15F0.05220.37140.00830.021*
C1560.1493 (3)0.4787 (2)0.04561 (10)0.0184 (8)
H15G0.06600.52970.06070.022*
C1A0.9394 (10)0.3404 (7)0.6577 (3)0.017 (2)*0.50
H1A0.93000.41130.64710.021*0.50
C2A1.0514 (9)0.2774 (8)0.6478 (2)0.0195 (19)*0.50
H2A1.11650.30630.62920.023*0.50
C3A1.0694 (8)0.1739 (6)0.6644 (2)0.0102 (15)*0.50
H3A1.14740.13120.65810.012*0.50
C4A0.9721 (10)0.1329 (6)0.6906 (2)0.0130 (16)*0.50
H4A0.98320.06170.70190.016*0.50
C5A0.8585 (9)0.1943 (8)0.7005 (2)0.022 (2)*0.50
H5A0.79280.16540.71880.026*0.50
C6A0.8423 (10)0.2982 (7)0.6833 (3)0.022 (3)*0.50
H6A0.76330.34110.68930.027*0.50
C7A1.0092 (11)0.3190 (7)0.1496 (2)0.021 (2)*0.50
H7A1.04180.37630.13260.025*0.50
C8A0.8859 (10)0.3320 (7)0.1700 (3)0.029 (3)*0.50
H8A0.83410.39770.16710.035*0.50
C9A0.8411 (9)0.2472 (8)0.1945 (3)0.024 (2)*0.50
H9A0.75690.25480.20830.028*0.50
C10A0.9158 (12)0.1537 (7)0.1991 (2)0.022 (2)*0.50
H10A0.88550.09600.21710.026*0.50
C11A1.0327 (10)0.1402 (7)0.1787 (3)0.029 (2)*0.50
H11A1.08030.07400.18110.035*0.50
C12A1.0839 (8)0.2226 (7)0.1540 (2)0.0176 (16)*0.50
H12J1.16830.21310.14050.021*0.50
C1B0.9034 (9)0.3440 (7)0.6646 (3)0.015 (2)*0.50
H1B0.85900.41250.65960.018*0.50
C2B1.0300 (8)0.3203 (6)0.6473 (2)0.0134 (17)*0.50
H2B1.07390.37230.63160.016*0.50
C3B1.0906 (8)0.2230 (8)0.6529 (2)0.0217 (18)*0.50
H3B1.17480.20800.64010.026*0.50
C4B1.0306 (10)0.1449 (7)0.6772 (3)0.0199 (19)*0.50
H4B1.07400.07700.68110.024*0.50
C5B0.9064 (11)0.1670 (7)0.6959 (2)0.0178 (19)*0.50
H5B0.86600.11410.71320.021*0.50
C6B0.8425 (9)0.2671 (7)0.6890 (3)0.013 (2)*0.50
H6B0.75680.28310.70100.015*0.50
C7B0.8525 (9)0.1858 (7)0.2016 (2)0.0150 (17)*0.50
H7B0.78500.15370.21740.018*0.50
C8B0.9777 (10)0.1286 (6)0.1952 (3)0.0171 (19)*0.50
H8B0.99820.05640.20800.021*0.50
C9B1.0736 (8)0.1745 (7)0.1707 (2)0.0154 (16)*0.50
H9B1.15830.13360.16630.018*0.50
C10B1.0472 (9)0.2828 (8)0.1519 (2)0.0137 (19)*0.50
H10B1.11240.31500.13460.016*0.50
C11B0.9212 (9)0.3401 (6)0.1598 (2)0.0084 (18)*0.50
H11B0.90100.41210.14810.010*0.50
C12B0.8262 (8)0.2917 (7)0.1845 (2)0.0144 (18)*0.50
H12K0.74200.33120.18980.017*0.50
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
C10.027 (2)0.017 (2)0.023 (2)0.0093 (18)0.0007 (17)0.0119 (17)
C20.052 (3)0.0114 (19)0.020 (2)0.0021 (19)0.0012 (19)0.0110 (16)
C30.049 (3)0.0173 (19)0.0132 (19)0.0098 (19)0.0006 (17)0.0118 (15)
C40.030 (2)0.019 (2)0.0118 (18)0.0078 (18)0.0022 (16)0.0090 (15)
C50.021 (2)0.022 (2)0.0113 (19)0.0012 (17)0.0048 (15)0.0094 (16)
C60.022 (2)0.032 (2)0.015 (2)0.0055 (18)0.0047 (16)0.0117 (17)
C70.0067 (19)0.039 (2)0.023 (2)0.0010 (18)0.0070 (16)0.0101 (19)
C80.0105 (19)0.039 (2)0.018 (2)0.0042 (18)0.0015 (16)0.0037 (18)
C90.019 (2)0.026 (2)0.025 (2)0.0119 (18)0.0038 (17)0.0074 (18)
C100.036 (2)0.0111 (19)0.017 (2)0.0076 (17)0.0000 (17)0.0000 (15)
C110.035 (2)0.0073 (18)0.022 (2)0.0051 (17)0.0018 (17)0.0022 (15)
C120.043 (3)0.013 (2)0.025 (2)0.0083 (19)0.0019 (19)0.0090 (17)
C130.047 (3)0.022 (2)0.024 (2)0.026 (2)0.0036 (19)0.0105 (17)
C140.041 (3)0.026 (2)0.021 (2)0.020 (2)0.0008 (18)0.0137 (17)
C150.032 (2)0.036 (2)0.014 (2)0.024 (2)0.0043 (17)0.0036 (18)
C160.020 (2)0.035 (2)0.0115 (19)0.0123 (19)0.0022 (15)0.0096 (17)
C170.018 (2)0.021 (2)0.0117 (18)0.0032 (17)0.0008 (15)0.0088 (15)
C180.023 (2)0.0174 (19)0.0047 (18)0.0066 (17)0.0013 (15)0.0011 (15)
C190.016 (2)0.024 (2)0.0086 (18)0.0049 (17)0.0049 (15)0.0025 (15)
C200.020 (2)0.029 (2)0.015 (2)0.0134 (19)0.0096 (16)0.0069 (17)
C210.0090 (19)0.041 (3)0.019 (2)0.0113 (19)0.0026 (16)0.0047 (18)
C220.020 (2)0.036 (3)0.024 (2)0.020 (2)0.0030 (17)0.0038 (19)
C230.016 (2)0.047 (3)0.019 (2)0.020 (2)0.0016 (16)0.0062 (19)
C240.0089 (18)0.045 (3)0.019 (2)0.0060 (18)0.0029 (15)0.0084 (18)
C250.0119 (19)0.034 (2)0.0101 (19)0.0044 (18)0.0014 (14)0.0007 (16)
C260.021 (2)0.0160 (19)0.0097 (18)0.0032 (16)0.0022 (15)0.0006 (15)
C270.024 (2)0.0125 (18)0.0063 (17)0.0019 (16)0.0015 (15)0.0017 (14)
C280.031 (2)0.0115 (19)0.0120 (19)0.0090 (18)0.0005 (16)0.0043 (15)
C290.030 (2)0.021 (2)0.015 (2)0.0185 (19)0.0058 (16)0.0017 (16)
C300.031 (2)0.028 (2)0.020 (2)0.026 (2)0.0029 (18)0.0038 (18)
C310.017 (2)0.040 (2)0.017 (2)0.018 (2)0.0039 (16)0.0014 (18)
C320.015 (2)0.047 (3)0.025 (2)0.016 (2)0.0016 (17)0.013 (2)
C330.0091 (19)0.046 (3)0.018 (2)0.0006 (18)0.0030 (15)0.0075 (18)
C340.0113 (19)0.038 (2)0.0105 (19)0.0025 (18)0.0009 (14)0.0049 (17)
C350.021 (2)0.021 (2)0.0116 (19)0.0064 (17)0.0036 (16)0.0023 (15)
C360.028 (2)0.0141 (19)0.0111 (19)0.0019 (17)0.0018 (15)0.0002 (15)
C370.036 (2)0.0086 (18)0.0138 (19)0.0081 (17)0.0002 (17)0.0041 (14)
C380.033 (2)0.022 (2)0.016 (2)0.0203 (19)0.0087 (17)0.0006 (16)
C390.038 (2)0.032 (2)0.021 (2)0.029 (2)0.0034 (18)0.0063 (18)
C400.035 (2)0.042 (3)0.021 (2)0.029 (2)0.0000 (18)0.0109 (19)
C410.025 (2)0.027 (2)0.0102 (18)0.0124 (18)0.0073 (15)0.0019 (16)
C420.026 (2)0.029 (2)0.0104 (19)0.0114 (18)0.0016 (15)0.0102 (16)
C430.020 (2)0.0118 (18)0.0086 (18)0.0040 (17)0.0019 (15)0.0000 (14)
C440.019 (2)0.022 (2)0.0107 (19)0.0063 (18)0.0075 (15)0.0055 (15)
C450.016 (2)0.024 (2)0.0130 (19)0.0060 (17)0.0070 (15)0.0030 (16)
C460.0088 (19)0.041 (2)0.014 (2)0.0071 (18)0.0072 (15)0.0057 (17)
C470.010 (2)0.036 (2)0.018 (2)0.0084 (18)0.0049 (16)0.0052 (18)
C480.0113 (19)0.036 (2)0.019 (2)0.0093 (18)0.0007 (15)0.0047 (18)
C490.028 (2)0.023 (2)0.024 (2)0.0150 (19)0.0036 (18)0.0057 (18)
C500.035 (2)0.0098 (19)0.017 (2)0.0111 (17)0.0003 (17)0.0009 (15)
C510.046 (3)0.0083 (18)0.020 (2)0.0054 (19)0.0028 (18)0.0033 (16)
C520.052 (3)0.0084 (19)0.023 (2)0.0109 (19)0.000 (2)0.0052 (16)
C530.053 (3)0.024 (2)0.021 (2)0.029 (2)0.003 (2)0.0057 (17)
C540.048 (3)0.029 (2)0.023 (2)0.026 (2)0.000 (2)0.0110 (18)
C550.048 (3)0.016 (2)0.022 (2)0.0070 (19)0.0021 (19)0.0110 (16)
C560.040 (2)0.017 (2)0.0107 (19)0.0066 (19)0.0018 (17)0.0090 (15)
C570.028 (2)0.021 (2)0.013 (2)0.0006 (18)0.0062 (16)0.0081 (16)
C580.026 (2)0.026 (2)0.016 (2)0.0064 (18)0.0056 (17)0.0103 (17)
C590.043 (3)0.016 (2)0.017 (2)0.012 (2)0.0005 (19)0.0090 (17)
C600.060 (3)0.0102 (19)0.021 (2)0.000 (2)0.002 (2)0.0114 (17)
C610.027 (2)0.027 (2)0.0063 (18)0.0048 (19)0.0071 (15)0.0072 (16)
C620.045 (3)0.021 (2)0.015 (2)0.006 (2)0.0121 (19)0.0061 (17)
C630.035 (3)0.039 (3)0.016 (2)0.021 (2)0.0096 (19)0.0015 (19)
C640.014 (2)0.062 (3)0.022 (2)0.004 (2)0.0102 (18)0.003 (2)
C650.014 (2)0.060 (3)0.016 (2)0.015 (2)0.0071 (16)0.003 (2)
C660.019 (2)0.039 (2)0.016 (2)0.014 (2)0.0083 (16)0.0070 (18)
C670.030 (2)0.020 (2)0.0139 (19)0.0184 (19)0.0074 (16)0.0023 (16)
C680.019 (2)0.0137 (19)0.0150 (19)0.0006 (16)0.0035 (15)0.0050 (15)
C690.025 (2)0.020 (2)0.0091 (19)0.0077 (18)0.0030 (15)0.0042 (15)
C700.044 (3)0.034 (2)0.0046 (18)0.020 (2)0.0096 (17)0.0033 (16)
C710.087 (4)0.032 (3)0.017 (2)0.031 (3)0.002 (2)0.0124 (19)
C720.070 (3)0.027 (2)0.020 (2)0.002 (2)0.009 (2)0.0168 (19)
C730.106 (4)0.012 (2)0.030 (3)0.001 (3)0.032 (3)0.014 (2)
C740.058 (3)0.027 (3)0.019 (2)0.024 (2)0.011 (2)0.002 (2)
C750.041 (3)0.029 (3)0.025 (3)0.030 (2)0.006 (2)0.000 (2)
C760.019 (2)0.066 (3)0.024 (3)0.019 (2)0.0004 (19)0.005 (2)
C770.005 (2)0.085 (4)0.024 (3)0.002 (2)0.0009 (17)0.005 (2)
C780.017 (2)0.100 (4)0.014 (2)0.035 (3)0.0017 (18)0.003 (2)
C790.026 (3)0.076 (4)0.026 (3)0.036 (3)0.004 (2)0.012 (2)
C800.059 (3)0.061 (3)0.025 (3)0.051 (3)0.010 (2)0.015 (2)
C810.055 (3)0.031 (2)0.019 (2)0.036 (2)0.0109 (19)0.0080 (17)
C820.063 (3)0.015 (2)0.033 (3)0.024 (2)0.025 (2)0.0143 (18)
C830.047 (3)0.0088 (19)0.025 (2)0.0007 (19)0.016 (2)0.0027 (16)
C840.022 (2)0.015 (2)0.025 (2)0.0038 (17)0.0010 (17)0.0070 (16)
C850.012 (2)0.026 (2)0.025 (2)0.0017 (18)0.0037 (17)0.0114 (18)
C860.028 (3)0.038 (3)0.023 (2)0.016 (2)0.0179 (18)0.0051 (19)
C870.045 (3)0.050 (3)0.031 (3)0.034 (3)0.022 (2)0.003 (2)
C880.080 (4)0.039 (3)0.018 (2)0.041 (3)0.009 (2)0.009 (2)
C890.087 (4)0.029 (2)0.032 (3)0.040 (3)0.000 (3)0.013 (2)
C900.099 (4)0.013 (2)0.030 (3)0.013 (3)0.003 (3)0.0141 (19)
C910.066 (3)0.009 (2)0.031 (3)0.005 (2)0.012 (2)0.0058 (18)
C920.056 (3)0.011 (2)0.013 (2)0.016 (2)0.006 (2)0.0035 (16)
C930.028 (2)0.025 (2)0.015 (2)0.0082 (19)0.0013 (17)0.0060 (16)
C940.012 (2)0.052 (3)0.014 (2)0.004 (2)0.0011 (16)0.001 (2)
C950.024 (2)0.077 (4)0.009 (2)0.030 (3)0.0035 (17)0.002 (2)
C960.036 (3)0.089 (4)0.026 (3)0.040 (3)0.007 (2)0.011 (3)
C970.069 (3)0.071 (3)0.019 (2)0.061 (3)0.008 (2)0.018 (2)
C980.078 (4)0.059 (3)0.028 (3)0.056 (3)0.012 (2)0.023 (2)
C990.097 (4)0.024 (2)0.031 (3)0.037 (3)0.025 (3)0.021 (2)
C1000.036 (3)0.015 (2)0.043 (3)0.0138 (19)0.016 (2)0.0040 (19)
C1010.014 (2)0.032 (2)0.040 (3)0.0072 (19)0.0003 (19)0.009 (2)
C1020.008 (2)0.041 (3)0.039 (3)0.002 (2)0.0019 (18)0.010 (2)
C1030.018 (2)0.058 (3)0.026 (2)0.023 (2)0.0052 (18)0.003 (2)
C1040.029 (3)0.042 (3)0.027 (2)0.029 (2)0.0056 (19)0.005 (2)
C1050.056 (3)0.032 (2)0.023 (2)0.039 (2)0.007 (2)0.0032 (19)
C1060.049 (3)0.0140 (19)0.025 (2)0.017 (2)0.0063 (19)0.0033 (16)
C1070.032 (2)0.0136 (19)0.0152 (19)0.0106 (18)0.0022 (16)0.0002 (15)
C1080.025 (2)0.0158 (19)0.0125 (19)0.0002 (17)0.0014 (16)0.0006 (15)
C1090.024 (2)0.026 (2)0.0104 (19)0.0107 (19)0.0020 (16)0.0057 (16)
C1100.040 (3)0.049 (3)0.0081 (19)0.028 (2)0.0014 (17)0.0094 (18)
C1110.072 (3)0.053 (3)0.018 (2)0.042 (3)0.011 (2)0.021 (2)
C1120.067 (3)0.041 (3)0.023 (2)0.030 (3)0.025 (2)0.026 (2)
C1130.091 (4)0.020 (2)0.033 (3)0.026 (3)0.033 (3)0.021 (2)
C1140.057 (3)0.014 (2)0.029 (3)0.006 (2)0.027 (2)0.0060 (19)
C1150.032 (2)0.023 (2)0.031 (2)0.004 (2)0.0239 (19)0.0056 (19)
C1160.013 (2)0.037 (3)0.024 (2)0.0030 (19)0.0104 (17)0.0070 (19)
C1170.015 (2)0.035 (2)0.024 (2)0.0160 (19)0.0062 (17)0.0013 (18)
C1180.015 (2)0.022 (2)0.017 (2)0.0107 (18)0.0068 (16)0.0006 (16)
C1190.024 (2)0.021 (2)0.016 (2)0.0097 (18)0.0153 (16)0.0105 (16)
C1200.046 (3)0.024 (2)0.018 (2)0.011 (2)0.0199 (19)0.0116 (18)
C1210.021 (2)0.0159 (19)0.021 (2)0.0042 (17)0.0057 (16)0.0083 (15)
C1220.016 (2)0.021 (2)0.020 (2)0.0043 (17)0.0014 (15)0.0064 (16)
C1230.022 (2)0.0172 (19)0.0137 (18)0.0113 (17)0.0010 (15)0.0049 (15)
C1240.021 (2)0.0168 (19)0.020 (2)0.0067 (17)0.0025 (16)0.0079 (16)
C1250.0155 (19)0.0180 (19)0.021 (2)0.0047 (16)0.0008 (15)0.0064 (16)
C1260.0190 (19)0.0210 (19)0.0108 (18)0.0076 (16)0.0003 (14)0.0050 (15)
C1270.023 (2)0.0137 (18)0.017 (2)0.0045 (17)0.0010 (16)0.0073 (15)
C1280.0152 (19)0.0209 (19)0.0207 (19)0.0088 (16)0.0038 (15)0.0127 (15)
C1290.0176 (19)0.0124 (18)0.0171 (19)0.0037 (16)0.0001 (15)0.0077 (15)
C1300.018 (2)0.0157 (19)0.0181 (19)0.0080 (16)0.0026 (15)0.0075 (15)
C1310.017 (2)0.023 (2)0.0174 (19)0.0105 (17)0.0050 (15)0.0107 (16)
C1320.0129 (19)0.0154 (19)0.020 (2)0.0010 (16)0.0049 (15)0.0072 (15)
C1330.020 (2)0.0163 (19)0.0172 (19)0.0089 (17)0.0051 (15)0.0069 (15)
C1340.0135 (19)0.0121 (18)0.019 (2)0.0025 (15)0.0017 (15)0.0028 (15)
C1350.020 (2)0.018 (2)0.017 (2)0.0050 (17)0.0005 (16)0.0027 (16)
C1360.022 (2)0.0171 (19)0.0177 (19)0.0091 (17)0.0060 (15)0.0056 (15)
C1370.0144 (19)0.0116 (18)0.022 (2)0.0020 (15)0.0045 (15)0.0032 (15)
C1380.019 (2)0.0136 (18)0.0151 (19)0.0076 (16)0.0012 (15)0.0014 (15)
C1390.024 (2)0.0143 (19)0.020 (2)0.0116 (17)0.0108 (16)0.0093 (16)
C1400.0145 (19)0.022 (2)0.022 (2)0.0062 (17)0.0041 (15)0.0105 (16)
C1410.022 (2)0.025 (2)0.0170 (19)0.0097 (17)0.0009 (15)0.0101 (16)
C1420.026 (2)0.0174 (19)0.0167 (19)0.0078 (17)0.0031 (16)0.0088 (15)
C1430.024 (2)0.0170 (19)0.0155 (19)0.0064 (17)0.0019 (15)0.0048 (15)
C1440.024 (2)0.0187 (19)0.0171 (19)0.0104 (17)0.0016 (15)0.0079 (15)
C1450.0130 (19)0.020 (2)0.024 (2)0.0047 (16)0.0080 (15)0.0008 (16)
C1460.017 (2)0.0184 (19)0.024 (2)0.0070 (17)0.0007 (16)0.0011 (16)
C1470.022 (2)0.0161 (19)0.021 (2)0.0089 (17)0.0021 (16)0.0032 (16)
C1480.017 (2)0.0139 (19)0.033 (2)0.0049 (16)0.0009 (16)0.0063 (17)
C1490.0127 (19)0.0136 (19)0.021 (2)0.0049 (16)0.0005 (15)0.0004 (15)
C1500.024 (2)0.021 (2)0.019 (2)0.0093 (18)0.0064 (16)0.0053 (16)
C1510.021 (2)0.0167 (19)0.017 (2)0.0064 (17)0.0038 (15)0.0074 (15)
C1520.0145 (19)0.0180 (19)0.0177 (19)0.0079 (16)0.0026 (15)0.0082 (15)
C1530.0163 (19)0.0144 (18)0.0157 (19)0.0009 (16)0.0012 (14)0.0079 (15)
C1540.022 (2)0.0125 (18)0.0134 (19)0.0060 (17)0.0014 (15)0.0035 (14)
C1550.0159 (19)0.020 (2)0.020 (2)0.0081 (17)0.0054 (15)0.0091 (16)
C1560.017 (2)0.0152 (19)0.0195 (19)0.0013 (16)0.0038 (15)0.0053 (15)
Geometric parameters (Å, º) top
C1—C21.387 (5)C78—C961.379 (6)
C1—C91.455 (4)C78—C791.448 (5)
C1—C61.472 (5)C79—C801.403 (6)
C2—C31.446 (4)C80—C811.424 (5)
C2—C121.468 (5)C80—C981.459 (6)
C3—C41.377 (4)C81—C821.472 (5)
C3—C141.451 (5)C82—C831.388 (5)
C4—C51.451 (4)C82—C991.437 (5)
C4—C171.454 (4)C83—C841.448 (5)
C5—C61.379 (4)C83—C1001.463 (5)
C5—C191.458 (4)C84—C851.437 (4)
C6—C71.444 (5)C85—C861.374 (5)
C7—C211.388 (5)C85—C1011.478 (5)
C7—C81.458 (4)C86—C871.440 (5)
C8—C241.390 (5)C87—C1031.387 (6)
C8—C91.461 (5)C87—C881.428 (6)
C9—C101.379 (5)C88—C891.374 (5)
C10—C111.446 (4)C89—C901.452 (6)
C10—C261.460 (4)C89—C1051.477 (6)
C11—C121.384 (4)C90—C911.436 (5)
C11—C281.452 (5)C91—C921.376 (5)
C12—C131.438 (5)C91—C1061.457 (5)
C13—C301.373 (5)C92—C931.449 (5)
C13—C141.452 (4)C93—C1081.356 (5)
C14—C151.376 (5)C93—C941.441 (5)
C15—C161.450 (4)C94—C951.388 (5)
C15—C321.479 (5)C95—C961.430 (5)
C16—C171.387 (5)C95—C1101.469 (5)
C16—C341.450 (5)C96—C971.446 (6)
C17—C181.457 (4)C97—C981.353 (5)
C18—C361.386 (5)C97—C1111.477 (5)
C18—C191.454 (4)C98—C991.451 (6)
C19—C201.380 (4)C99—C1131.383 (5)
C20—C381.450 (5)C100—C1141.382 (5)
C20—C211.456 (4)C100—C1011.440 (5)
C21—C221.453 (5)C101—C1021.377 (5)
C22—C231.378 (4)C102—C1161.454 (5)
C22—C391.452 (5)C102—C1031.479 (6)
C23—C241.434 (5)C103—C1041.460 (5)
C23—C401.475 (5)C104—C1051.388 (6)
C24—C251.449 (4)C104—C1171.455 (5)
C25—C261.385 (4)C105—C1061.422 (5)
C25—C411.451 (5)C106—C1071.373 (4)
C26—C271.445 (5)C107—C1181.449 (5)
C27—C431.384 (4)C107—C1081.469 (4)
C27—C281.452 (4)C108—C1091.449 (5)
C28—C291.380 (5)C109—C1101.382 (4)
C29—C451.449 (5)C109—C1191.442 (5)
C29—C301.472 (4)C110—C1111.424 (5)
C30—C311.452 (5)C111—C1121.354 (5)
C31—C321.389 (4)C112—C1201.446 (5)
C31—C461.447 (5)C112—C1131.479 (5)
C32—C331.429 (5)C113—C1141.451 (6)
C33—C481.387 (5)C114—C1151.443 (5)
C33—C341.464 (4)C115—C1161.385 (5)
C34—C351.380 (4)C115—C1201.437 (5)
C35—C501.452 (5)C116—C1171.442 (5)
C35—C361.456 (5)C117—C1181.389 (4)
C36—C371.440 (4)C118—C1191.445 (4)
C37—C381.376 (5)C119—C1201.387 (5)
C37—C511.457 (5)C121—C1261.390 (4)
C38—C391.459 (4)C121—C1221.392 (4)
C39—C531.374 (5)C122—C1231.377 (4)
C40—C541.378 (5)C123—C1241.385 (4)
C40—C411.453 (4)C124—C1251.382 (4)
C41—C421.380 (5)C125—C1261.386 (4)
C42—C431.454 (4)C127—C1321.380 (4)
C42—C561.460 (5)C127—C1281.392 (4)
C43—C441.459 (4)C128—C1291.388 (4)
C44—C451.379 (4)C129—C1301.388 (4)
C44—C571.458 (5)C130—C1311.382 (4)
C45—C461.458 (4)C131—C1321.382 (4)
C46—C471.391 (5)C133—C1341.386 (4)
C47—C581.446 (5)C133—C1381.388 (5)
C47—C481.453 (4)C134—C1351.392 (4)
C48—C491.456 (5)C135—C1361.376 (5)
C49—C501.377 (5)C136—C1371.390 (4)
C49—C591.454 (5)C137—C1381.387 (4)
C50—C511.441 (5)C139—C1441.382 (4)
C51—C521.386 (4)C139—C1401.379 (4)
C52—C531.445 (5)C140—C1411.390 (4)
C52—C601.472 (5)C141—C1421.397 (4)
C53—C541.451 (4)C142—C1431.382 (4)
C54—C551.444 (5)C143—C1441.388 (4)
C55—C561.384 (4)C145—C1501.390 (4)
C55—C601.449 (5)C145—C1461.393 (4)
C56—C571.450 (5)C146—C1471.381 (5)
C57—C581.364 (4)C147—C1481.388 (4)
C58—C591.460 (5)C148—C1491.402 (5)
C59—C601.368 (5)C149—C1501.385 (5)
C61—C621.389 (5)C151—C1521.378 (4)
C61—C691.445 (5)C151—C1561.384 (4)
C61—C661.454 (4)C152—C1531.399 (4)
C62—C721.441 (5)C153—C1541.382 (4)
C62—C631.452 (5)C154—C1551.385 (4)
C63—C641.380 (5)C155—C1561.396 (4)
C63—C741.455 (6)C1A—C6A1.380 (13)
C64—C651.456 (5)C1A—C2A1.391 (12)
C64—C771.453 (5)C2A—C3A1.377 (10)
C65—C661.390 (4)C3A—C4A1.383 (10)
C65—C791.452 (6)C4A—C5A1.387 (11)
C66—C671.454 (5)C5A—C6A1.385 (11)
C67—C811.373 (5)C7A—C12A1.388 (11)
C67—C681.458 (4)C7A—C8A1.400 (12)
C68—C841.380 (5)C8A—C9A1.381 (11)
C68—C691.468 (5)C9A—C10A1.350 (12)
C69—C701.379 (4)C10A—C11A1.349 (12)
C70—C711.437 (5)C11A—C12A1.392 (11)
C70—C861.492 (5)C1B—C2B1.395 (11)
C71—C721.349 (5)C1B—C6B1.389 (12)
C71—C881.483 (5)C2B—C3B1.357 (11)
C72—C731.468 (5)C3B—C4B1.395 (10)
C73—C901.373 (6)C4B—C5B1.397 (12)
C73—C741.437 (6)C5B—C6B1.388 (12)
C74—C751.390 (5)C7B—C8B1.378 (11)
C75—C761.433 (6)C7B—C12B1.399 (10)
C75—C921.460 (5)C8B—C9B1.377 (11)
C76—C771.385 (5)C9B—C10B1.431 (10)
C76—C941.449 (5)C10B—C11B1.406 (12)
C77—C781.483 (6)C11B—C12B1.389 (11)
C2—C1—C9120.4 (3)C72—C71—C70120.3 (4)
C2—C1—C6119.6 (3)C72—C71—C88120.7 (4)
C9—C1—C6107.8 (3)C70—C71—C88106.9 (4)
C1—C2—C3120.6 (3)C71—C72—C62120.3 (4)
C1—C2—C12119.5 (3)C71—C72—C73119.6 (4)
C3—C2—C12108.0 (4)C62—C72—C73108.8 (4)
C4—C3—C2119.8 (3)C90—C73—C74119.6 (4)
C4—C3—C14120.5 (3)C90—C73—C72121.0 (5)
C2—C3—C14108.0 (3)C74—C73—C72107.4 (4)
C3—C4—C5120.3 (3)C75—C74—C73119.8 (4)
C3—C4—C17120.0 (3)C75—C74—C63119.5 (5)
C5—C4—C17108.1 (3)C73—C74—C63108.1 (4)
C6—C5—C4120.7 (3)C74—C75—C76121.1 (4)
C6—C5—C19119.7 (3)C74—C75—C92120.4 (4)
C4—C5—C19107.9 (3)C76—C75—C92107.4 (4)
C5—C6—C7120.7 (3)C77—C76—C75118.9 (4)
C5—C6—C1119.1 (3)C77—C76—C94120.4 (5)
C7—C6—C1107.6 (3)C75—C76—C94108.9 (4)
C21—C7—C6119.5 (3)C76—C77—C64121.1 (5)
C21—C7—C8119.7 (3)C76—C77—C78118.8 (4)
C6—C7—C8108.9 (3)C64—C77—C78108.2 (4)
C24—C8—C7120.0 (3)C96—C78—C79121.0 (5)
C24—C8—C9119.7 (3)C96—C78—C77120.0 (4)
C7—C8—C9107.5 (3)C79—C78—C77107.0 (4)
C10—C9—C1119.7 (3)C80—C79—C78119.9 (4)
C10—C9—C8120.2 (3)C80—C79—C65119.5 (4)
C1—C9—C8108.1 (3)C78—C79—C65108.8 (4)
C9—C10—C11120.5 (3)C79—C80—C81120.1 (4)
C9—C10—C26119.9 (3)C79—C80—C98118.1 (4)
C11—C10—C26108.0 (3)C81—C80—C98110.0 (4)
C12—C11—C10120.4 (3)C67—C81—C80121.2 (4)
C12—C11—C28119.7 (3)C67—C81—C82119.8 (3)
C10—C11—C28108.0 (3)C80—C81—C82107.1 (3)
C11—C12—C13120.8 (4)C83—C82—C99121.1 (4)
C11—C12—C2119.5 (3)C83—C82—C81119.1 (3)
C13—C12—C2107.5 (3)C99—C82—C81107.5 (4)
C30—C13—C12119.7 (3)C82—C83—C84120.9 (4)
C30—C13—C14119.7 (4)C82—C83—C100118.7 (4)
C12—C13—C14108.6 (3)C84—C83—C100107.8 (3)
C15—C14—C3119.3 (3)C68—C84—C85120.1 (4)
C15—C14—C13120.9 (4)C68—C84—C83119.6 (3)
C3—C14—C13107.9 (3)C85—C84—C83109.1 (3)
C14—C15—C16120.9 (4)C86—C85—C84121.5 (4)
C14—C15—C32119.2 (3)C86—C85—C101119.3 (3)
C16—C15—C32107.5 (3)C84—C85—C101107.1 (3)
C17—C16—C15119.5 (3)C85—C86—C87122.0 (4)
C17—C16—C34119.4 (3)C85—C86—C70119.4 (3)
C15—C16—C34108.4 (3)C87—C86—C70106.4 (4)
C16—C17—C4119.8 (3)C103—C87—C88120.2 (4)
C16—C17—C18120.2 (3)C103—C87—C86118.9 (4)
C4—C17—C18108.1 (3)C88—C87—C86109.8 (4)
C36—C18—C17120.0 (3)C89—C88—C87121.3 (4)
C36—C18—C19119.6 (3)C89—C88—C71118.3 (4)
C17—C18—C19107.8 (3)C87—C88—C71108.2 (3)
C20—C19—C18120.0 (3)C88—C89—C90121.7 (4)
C20—C19—C5120.1 (3)C88—C89—C105119.8 (5)
C18—C19—C5108.1 (3)C90—C89—C105106.7 (3)
C19—C20—C38119.7 (3)C73—C90—C91120.9 (4)
C19—C20—C21119.6 (3)C73—C90—C89118.7 (4)
C38—C20—C21108.4 (3)C91—C90—C89108.4 (4)
C7—C21—C22119.9 (3)C92—C91—C90120.8 (4)
C7—C21—C20120.4 (3)C92—C91—C106119.3 (4)
C22—C21—C20107.7 (3)C90—C91—C106108.4 (4)
C23—C22—C39120.7 (4)C91—C92—C93121.0 (4)
C23—C22—C21119.6 (4)C91—C92—C75118.5 (4)
C39—C22—C21108.1 (3)C93—C92—C75107.9 (4)
C22—C23—C24121.3 (4)C108—C93—C94119.9 (4)
C22—C23—C40118.9 (4)C108—C93—C92119.9 (3)
C24—C23—C40107.8 (3)C94—C93—C92108.1 (4)
C8—C24—C23119.5 (3)C95—C94—C93120.3 (4)
C8—C24—C25120.0 (3)C95—C94—C76119.9 (4)
C23—C24—C25109.0 (3)C93—C94—C76107.7 (4)
C26—C25—C24120.3 (3)C94—C95—C96120.6 (4)
C26—C25—C41120.1 (3)C94—C95—C110119.6 (3)
C24—C25—C41107.7 (3)C96—C95—C110107.8 (4)
C25—C26—C27119.8 (3)C78—C96—C95120.3 (5)
C25—C26—C10119.9 (3)C78—C96—C97118.4 (4)
C27—C26—C10107.8 (3)C95—C96—C97109.2 (4)
C43—C27—C26120.1 (3)C98—C97—C96121.6 (4)
C43—C27—C28119.8 (3)C98—C97—C111120.0 (5)
C26—C27—C28108.2 (3)C96—C97—C111106.7 (4)
C29—C28—C27119.9 (3)C97—C98—C99121.1 (4)
C29—C28—C11120.2 (3)C97—C98—C80120.8 (5)
C27—C28—C11107.9 (3)C99—C98—C80106.0 (4)
C28—C29—C45120.2 (3)C113—C99—C82119.5 (4)
C28—C29—C30119.1 (4)C113—C99—C98119.5 (4)
C45—C29—C30107.7 (3)C82—C99—C98109.3 (4)
C13—C30—C31120.8 (3)C114—C100—C101120.1 (4)
C13—C30—C29120.5 (4)C114—C100—C83120.5 (4)
C31—C30—C29107.3 (3)C101—C100—C83107.8 (4)
C32—C31—C46119.3 (4)C102—C101—C100119.4 (4)
C32—C31—C30119.7 (4)C102—C101—C85119.7 (4)
C46—C31—C30108.9 (3)C100—C101—C85108.2 (3)
C31—C32—C33120.7 (3)C101—C102—C116121.0 (4)
C31—C32—C15119.6 (4)C101—C102—C103119.5 (4)
C33—C32—C15107.8 (3)C116—C102—C103107.5 (3)
C48—C33—C32120.5 (3)C87—C103—C104119.6 (4)
C48—C33—C34119.5 (3)C87—C103—C102120.5 (4)
C32—C33—C34108.8 (3)C104—C103—C102107.6 (4)
C35—C34—C16120.8 (3)C105—C104—C117120.0 (3)
C35—C34—C33119.5 (3)C105—C104—C103120.5 (4)
C16—C34—C33107.6 (3)C117—C104—C103107.6 (4)
C34—C35—C50121.0 (3)C104—C105—C106120.6 (4)
C34—C35—C36119.8 (3)C104—C105—C89118.7 (4)
C50—C35—C36107.2 (3)C106—C105—C89108.6 (4)
C18—C36—C37120.3 (3)C107—C106—C105120.6 (4)
C18—C36—C35119.8 (3)C107—C106—C91119.6 (3)
C37—C36—C35108.0 (3)C105—C106—C91108.0 (4)
C38—C37—C36120.0 (3)C106—C107—C118119.4 (3)
C38—C37—C51119.1 (3)C106—C107—C108120.3 (4)
C36—C37—C51108.6 (3)C118—C107—C108107.9 (3)
C37—C38—C20120.4 (3)C93—C108—C109121.2 (3)
C37—C38—C39120.6 (4)C93—C108—C107119.8 (3)
C20—C38—C39107.6 (3)C109—C108—C107107.2 (3)
C53—C39—C22119.9 (3)C110—C109—C119119.4 (3)
C53—C39—C38120.2 (4)C110—C109—C108119.9 (4)
C22—C39—C38108.1 (3)C119—C109—C108108.6 (3)
C54—C40—C41120.3 (4)C109—C110—C111120.9 (4)
C54—C40—C23120.1 (3)C109—C110—C95119.0 (4)
C41—C40—C23107.2 (3)C111—C110—C95108.0 (3)
C42—C41—C40119.4 (3)C112—C111—C110119.7 (4)
C42—C41—C25120.2 (3)C112—C111—C97119.7 (4)
C40—C41—C25108.4 (3)C110—C111—C97108.4 (4)
C41—C42—C43119.7 (3)C111—C112—C120121.3 (4)
C41—C42—C56120.5 (3)C111—C112—C113120.3 (4)
C43—C42—C56107.7 (3)C120—C112—C113107.5 (4)
C27—C43—C42120.1 (3)C99—C113—C114120.7 (4)
C27—C43—C44120.2 (3)C99—C113—C112119.4 (4)
C42—C43—C44107.7 (3)C114—C113—C112107.3 (3)
C45—C44—C57120.1 (3)C100—C114—C115120.7 (4)
C45—C44—C43119.5 (3)C100—C114—C113119.4 (4)
C57—C44—C43108.6 (3)C115—C114—C113107.9 (4)
C44—C45—C29120.4 (3)C116—C115—C120119.7 (4)
C44—C45—C46119.6 (3)C116—C115—C114119.6 (4)
C29—C45—C46108.4 (3)C120—C115—C114109.0 (4)
C47—C46—C31120.3 (3)C115—C116—C117120.2 (3)
C47—C46—C45119.9 (3)C115—C116—C102119.2 (3)
C31—C46—C45107.7 (3)C117—C116—C102108.3 (4)
C46—C47—C58119.6 (3)C118—C117—C116120.1 (3)
C46—C47—C48119.7 (3)C118—C117—C104118.4 (4)
C58—C47—C48108.1 (3)C116—C117—C104109.0 (3)
C33—C48—C47119.5 (4)C117—C118—C119119.8 (3)
C33—C48—C49120.3 (3)C117—C118—C107121.0 (3)
C47—C48—C49108.1 (3)C119—C118—C107108.1 (3)
C50—C49—C59120.1 (4)C120—C119—C109119.7 (3)
C50—C49—C48120.1 (3)C120—C119—C118119.7 (3)
C59—C49—C48107.9 (3)C109—C119—C118108.3 (3)
C49—C50—C51119.8 (3)C119—C120—C115120.6 (3)
C49—C50—C35119.6 (3)C119—C120—C112119.0 (4)
C51—C50—C35109.0 (3)C115—C120—C112108.2 (3)
C52—C51—C50120.8 (3)C126—C121—C122119.0 (3)
C52—C51—C37120.1 (4)C123—C122—C121120.4 (3)
C50—C51—C37107.2 (3)C122—C123—C124120.3 (3)
C51—C52—C53120.5 (4)C123—C124—C125119.8 (3)
C51—C52—C60119.0 (4)C126—C125—C124119.9 (3)
C53—C52—C60108.0 (3)C125—C126—C121120.5 (3)
C39—C53—C52119.6 (3)C132—C127—C128119.5 (3)
C39—C53—C54120.4 (4)C129—C128—C127120.2 (3)
C52—C53—C54107.8 (3)C130—C129—C128119.6 (3)
C40—C54—C55120.2 (3)C131—C130—C129120.2 (3)
C40—C54—C53119.8 (4)C132—C131—C130120.0 (3)
C55—C54—C53108.6 (3)C131—C132—C127120.5 (3)
C56—C55—C54120.3 (3)C134—C133—C138119.8 (3)
C56—C55—C60118.8 (4)C133—C134—C135119.8 (3)
C54—C55—C60108.2 (3)C136—C135—C134120.3 (3)
C55—C56—C57120.5 (3)C135—C136—C137120.2 (3)
C55—C56—C42119.3 (4)C138—C137—C136119.6 (3)
C57—C56—C42108.7 (3)C137—C138—C133120.3 (3)
C58—C57—C56120.1 (3)C144—C139—C140119.8 (3)
C58—C57—C44120.0 (3)C139—C140—C141120.3 (3)
C56—C57—C44107.2 (3)C140—C141—C142119.7 (3)
C57—C58—C47120.8 (3)C143—C142—C141119.8 (3)
C57—C58—C59119.9 (4)C142—C143—C144119.9 (3)
C47—C58—C59108.2 (3)C139—C144—C143120.5 (3)
C60—C59—C49120.4 (4)C150—C145—C146120.1 (3)
C60—C59—C58119.7 (3)C147—C146—C145120.2 (3)
C49—C59—C58107.8 (3)C146—C147—C148120.3 (3)
C59—C60—C55121.0 (4)C147—C148—C149119.4 (3)
C59—C60—C52119.8 (3)C150—C149—C148120.3 (3)
C55—C60—C52107.3 (4)C149—C150—C145119.7 (3)
C62—C61—C69119.5 (3)C152—C151—C156120.8 (3)
C62—C61—C66119.8 (3)C151—C152—C153119.7 (3)
C69—C61—C66108.6 (3)C154—C153—C152119.6 (3)
C61—C62—C72120.0 (4)C153—C154—C155120.7 (3)
C61—C62—C63120.5 (4)C154—C155—C156119.7 (3)
C72—C62—C63107.1 (3)C151—C156—C155119.6 (3)
C64—C63—C74119.8 (4)C6A—C1A—C2A119.0 (9)
C64—C63—C62119.5 (4)C3A—C2A—C1A121.0 (8)
C74—C63—C62108.7 (4)C2A—C3A—C4A119.0 (7)
C63—C64—C65120.6 (4)C3A—C4A—C5A121.0 (6)
C63—C64—C77119.6 (4)C6A—C5A—C4A119.0 (7)
C65—C64—C77107.7 (4)C1A—C6A—C5A120.8 (9)
C66—C65—C79119.3 (4)C12A—C7A—C8A120.3 (7)
C66—C65—C64119.8 (4)C9A—C8A—C7A118.6 (8)
C79—C65—C64108.4 (4)C10A—C9A—C8A120.6 (9)
C65—C66—C67120.5 (3)C11A—C10A—C9A121.5 (8)
C65—C66—C61119.8 (4)C10A—C11A—C12A120.4 (8)
C67—C66—C61108.1 (3)C7A—C12A—C11A118.6 (7)
C81—C67—C66119.3 (3)C2B—C1B—C6B119.8 (8)
C81—C67—C68120.5 (4)C3B—C2B—C1B120.2 (7)
C66—C67—C68107.6 (3)C2B—C3B—C4B120.7 (7)
C84—C68—C67120.2 (3)C3B—C4B—C5B119.7 (8)
C84—C68—C69119.5 (3)C6B—C5B—C4B119.3 (8)
C67—C68—C69108.1 (3)C5B—C6B—C1B120.3 (9)
C70—C69—C61119.2 (3)C8B—C7B—C12B119.2 (6)
C70—C69—C68121.0 (3)C9B—C8B—C7B121.0 (7)
C61—C69—C68107.5 (3)C8B—C9B—C10B120.8 (7)
C69—C70—C71120.7 (4)C11B—C10B—C9B117.6 (7)
C69—C70—C86118.4 (3)C12B—C11B—C10B120.3 (7)
C71—C70—C86108.7 (3)C11B—C12B—C7B121.0 (7)
 

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