Supporting information
Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536807014110/pk2008sup1.cif | |
Structure factor file (CIF format) https://doi.org/10.1107/S1600536807014110/pk2008Isup2.hkl |
CCDC reference: 647295
Data collection: SMART (Bruker, 2001); cell refinement: SMART; data reduction: SAINT (Bruker, 2001); program(s) used to solve structure: SHELXTL (Bruker, 2003); program(s) used to refine structure: SHELXTL; molecular graphics: SHELXTL; software used to prepare material for publication: SHELXTL.
C28H24B2F6O4·C28H32B2F6O4·C6H14 | F(000) = 1268 |
Mr = 1214.42 | Dx = 1.359 Mg m−3 |
Monoclinic, P2/n | Mo Kα radiation, λ = 0.71073 Å |
Hall symbol: -P 2yac | Cell parameters from 995 reflections |
a = 16.598 (2) Å | θ = 12–25° |
b = 6.4631 (5) Å | µ = 0.11 mm−1 |
c = 28.535 (3) Å | T = 120 K |
β = 104.25 (1)° | Prism, colourless |
V = 2966.9 (5) Å3 | 0.22 × 0.15 × 0.15 mm |
Z = 2 |
Bruker SMART 6000 CCD area-detector diffractometer | 3598 reflections with I > 2σ(I) |
Radiation source: fine-focus sealed tube | Rint = 0.053 |
Graphite monochromator | θmax = 27.5°, θmin = 1.6° |
Detector resolution: 5.6 pixels mm-1 | h = −21→21 |
ω scans | k = −8→8 |
31871 measured reflections | l = −37→37 |
6813 independent reflections |
Refinement on F2 | Primary atom site location: structure-invariant direct methods |
Least-squares matrix: full | Secondary atom site location: difference Fourier map |
R[F2 > 2σ(F2)] = 0.074 | Hydrogen site location: inferred from neighbouring sites |
wR(F2) = 0.258 | H-atom parameters constrained |
S = 1.07 | w = 1/[σ2(Fo2) + (0.1336P)2 + 0.6651P] where P = (Fo2 + 2Fc2)/3 |
6812 reflections | (Δ/σ)max = 0.005 |
414 parameters | Δρmax = 0.48 e Å−3 |
0 restraints | Δρmin = −0.43 e Å−3 |
Experimental. The data collection nominally covered a full sphere of reciprocal space, by a combination of 3 runs of 600 ω-scans each (scan width 0.3° ω, 20 s exposure); every run at a different φ angle. The crystal to detector distance was 4.87 cm. |
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. |
x | y | z | Uiso*/Ueq | Occ. (<1) | |
O1 | 0.27231 (12) | 0.1693 (3) | 0.65866 (7) | 0.0514 (5) | |
O2A | 0.3514 (2) | 0.4620 (5) | 0.68626 (14) | 0.0386 (8)* | 0.50 |
O3A | 0.3947 (4) | −0.0613 (10) | 0.5458 (2) | 0.0488 (16)* | 0.33 |
O4A | 0.3630 (4) | 0.2653 (9) | 0.57364 (19) | 0.0364 (13)* | 0.33 |
O2B | 0.3541 (2) | 0.4467 (5) | 0.66019 (14) | 0.0400 (8)* | 0.50 |
O3B | 0.4251 (2) | −0.0121 (5) | 0.54352 (11) | 0.0477 (8)* | 0.67 |
O4B | 0.3421 (2) | 0.1917 (6) | 0.57598 (12) | 0.0547 (9)* | 0.67 |
C1A | 0.2138 (3) | 0.3421 (8) | 0.6730 (2) | 0.0402 (12)* | 0.50 |
C2A | 0.2664 (3) | 0.5452 (8) | 0.6760 (2) | 0.0392 (11)* | 0.50 |
C3A | 0.2013 (4) | 0.2699 (10) | 0.7210 (2) | 0.0554 (14)* | 0.50 |
H31A | 0.1656 | 0.3680 | 0.7326 | 0.083* | 0.50 |
H32A | 0.1748 | 0.1334 | 0.7167 | 0.083* | 0.50 |
H33A | 0.2552 | 0.2602 | 0.7446 | 0.083* | 0.50 |
C4A | 0.1338 (5) | 0.3489 (12) | 0.6328 (3) | 0.050 (2)* | 0.50 |
H41A | 0.0966 | 0.4550 | 0.6401 | 0.075* | 0.50 |
H42A | 0.1467 | 0.3808 | 0.6019 | 0.075* | 0.50 |
H43A | 0.1067 | 0.2134 | 0.6308 | 0.075* | 0.50 |
C5A | 0.2589 (3) | 0.6894 (8) | 0.71607 (19) | 0.0451 (12)* | 0.50 |
H51A | 0.2939 | 0.8113 | 0.7159 | 0.068* | 0.50 |
H52A | 0.2008 | 0.7326 | 0.7109 | 0.068* | 0.50 |
H53A | 0.2767 | 0.6188 | 0.7473 | 0.068* | 0.50 |
C6A | 0.2534 (4) | 0.6572 (9) | 0.6281 (2) | 0.0480 (14)* | 0.50 |
H61A | 0.2877 | 0.7825 | 0.6323 | 0.072* | 0.50 |
H62A | 0.2695 | 0.5660 | 0.6045 | 0.072* | 0.50 |
H63A | 0.1947 | 0.6952 | 0.6164 | 0.072* | 0.50 |
C7A | 0.3337 (8) | 0.044 (2) | 0.5061 (4) | 0.058 (3) | 0.33 |
C8A | 0.3390 (8) | 0.2655 (19) | 0.5196 (4) | 0.057 (3) | 0.33 |
C9A | 0.4073 (8) | 0.386 (2) | 0.5032 (5) | 0.072 (4)* | 0.33 |
H9A1 | 0.4588 | 0.3053 | 0.5128 | 0.109* | 0.33 |
H9A2 | 0.4158 | 0.5223 | 0.5185 | 0.109* | 0.33 |
H9A3 | 0.3917 | 0.4015 | 0.4680 | 0.109* | 0.33 |
C10A | 0.2499 (11) | −0.057 (3) | 0.5084 (6) | 0.090 (6)* | 0.33 |
H101 | 0.2389 | −0.0139 | 0.5392 | 0.135* | 0.33 |
H102 | 0.2537 | −0.2087 | 0.5077 | 0.135* | 0.33 |
H103 | 0.2045 | −0.0106 | 0.4816 | 0.135* | 0.33 |
C1B | 0.2245 (3) | 0.3172 (8) | 0.6513 (2) | 0.0407 (12)* | 0.50 |
C2B | 0.2701 (3) | 0.4957 (8) | 0.6515 (2) | 0.0384 (11)* | 0.50 |
C3B | 0.2325 (4) | 0.6862 (10) | 0.6439 (2) | 0.0491 (14)* | 0.50 |
H3B | 0.2641 | 0.8085 | 0.6435 | 0.059* | 0.50 |
C4B | 0.1473 (4) | 0.6895 (10) | 0.6362 (2) | 0.0570 (15)* | 0.50 |
H4B | 0.1189 | 0.8182 | 0.6304 | 0.068* | 0.50 |
C5B | 0.1022 (4) | 0.5110 (10) | 0.6363 (2) | 0.0587 (15)* | 0.50 |
H5B | 0.0436 | 0.5237 | 0.6309 | 0.070* | 0.50 |
C6B | 0.1372 (5) | 0.3160 (12) | 0.6448 (3) | 0.047 (2)* | 0.50 |
H6B | 0.1062 | 0.1933 | 0.6459 | 0.057* | 0.50 |
C7B | 0.3738 (4) | 0.1075 (10) | 0.50305 (17) | 0.0506 (13) | 0.67 |
C8B | 0.3001 (3) | 0.1781 (11) | 0.52440 (16) | 0.0545 (12) | 0.67 |
C9B | 0.4275 (3) | 0.2869 (9) | 0.49474 (17) | 0.0616 (13) | 0.67 |
H9B1 | 0.4418 | 0.3733 | 0.5238 | 0.092* | 0.67 |
H9B2 | 0.3974 | 0.3702 | 0.4673 | 0.092* | 0.67 |
H9B3 | 0.4785 | 0.2324 | 0.4879 | 0.092* | 0.67 |
C10B | 0.2335 (3) | 0.0164 (12) | 0.52078 (18) | 0.0660 (16) | 0.67 |
H104 | 0.2585 | −0.1170 | 0.5326 | 0.099* | 0.67 |
H105 | 0.2019 | 0.0018 | 0.4871 | 0.099* | 0.67 |
H106 | 0.1963 | 0.0613 | 0.5406 | 0.099* | 0.67 |
C11 | 0.3511 (3) | −0.0266 (6) | 0.45949 (10) | 0.0737 (10) | |
H111 | 0.3019 | −0.0041 | 0.4328 | 0.111* | 0.33 |
H112 | 0.3979 | 0.0529 | 0.4536 | 0.111* | 0.33 |
H113 | 0.3652 | −0.1741 | 0.4616 | 0.111* | 0.33 |
H114 | 0.3160 | −0.1392 | 0.4663 | 0.111* | 0.67 |
H115 | 0.4021 | −0.0844 | 0.4534 | 0.111* | 0.67 |
H116 | 0.3208 | 0.0502 | 0.4310 | 0.111* | 0.67 |
C12 | 0.2622 (2) | 0.3874 (7) | 0.50620 (12) | 0.0757 (11) | |
H121 | 0.2545 | 0.4384 | 0.4730 | 0.114* | 0.33 |
H122 | 0.2148 | 0.3003 | 0.5082 | 0.114* | 0.33 |
H123 | 0.2660 | 0.5050 | 0.5283 | 0.114* | 0.33 |
H124 | 0.3063 | 0.4902 | 0.5083 | 0.114* | 0.67 |
H125 | 0.2260 | 0.4296 | 0.5269 | 0.114* | 0.67 |
H126 | 0.2294 | 0.3772 | 0.4726 | 0.114* | 0.67 |
C13 | 0.42987 (17) | 0.1048 (4) | 0.67399 (9) | 0.0449 (6) | |
C14 | 0.45510 (17) | 0.0135 (5) | 0.63759 (9) | 0.0473 (7) | |
C15 | 0.47071 (16) | 0.0623 (4) | 0.72607 (9) | 0.0447 (6) | |
C16 | 0.4699 (2) | −0.1361 (5) | 0.74442 (10) | 0.0548 (8) | |
H16 | 0.4444 | −0.2461 | 0.7240 | 0.066* | |
C17 | 0.5066 (2) | −0.1734 (6) | 0.79293 (11) | 0.0681 (10) | |
H17 | 0.5054 | −0.3088 | 0.8057 | 0.082* | |
C18 | 0.5442 (2) | −0.0138 (7) | 0.82253 (10) | 0.0681 (10) | |
C19 | 0.54474 (19) | 0.1830 (6) | 0.80464 (11) | 0.0644 (9) | |
H19 | 0.5699 | 0.2928 | 0.8252 | 0.077* | |
C20 | 0.50789 (17) | 0.2221 (5) | 0.75642 (10) | 0.0543 (8) | |
H20 | 0.5082 | 0.3587 | 0.7442 | 0.065* | |
C21 | 0.52927 (17) | −0.1239 (5) | 0.64603 (9) | 0.0467 (7) | |
C22 | 0.60631 (18) | −0.0535 (5) | 0.67187 (10) | 0.0524 (7) | |
H22 | 0.6111 | 0.0823 | 0.6850 | 0.063* | |
C23 | 0.67572 (19) | −0.1793 (5) | 0.67899 (11) | 0.0561 (8) | |
H23 | 0.7284 | −0.1274 | 0.6959 | 0.067* | |
C24 | 0.66931 (18) | −0.3775 (5) | 0.66107 (10) | 0.0529 (7) | |
C25 | 0.59194 (19) | −0.4509 (5) | 0.63526 (10) | 0.0528 (7) | |
H25 | 0.5869 | −0.5884 | 0.6231 | 0.063* | |
C26 | 0.52339 (19) | −0.3253 (5) | 0.62767 (9) | 0.0506 (7) | |
H26 | 0.4712 | −0.3753 | 0.6094 | 0.061* | |
C27 | 0.5847 (3) | −0.0540 (10) | 0.87461 (14) | 0.1012 (18) | |
C28 | 0.7439 (2) | −0.5130 (6) | 0.66834 (14) | 0.0688 (9) | |
F1A | 0.6672 (2) | −0.0624 (8) | 0.88240 (10) | 0.1136 (13) | 0.80 |
F2A | 0.5704 (3) | −0.2455 (10) | 0.88921 (11) | 0.1473 (19) | 0.80 |
F3A | 0.5692 (5) | 0.0843 (13) | 0.90304 (11) | 0.207 (4) | 0.80 |
F1B | 0.5219 (10) | −0.095 (3) | 0.8982 (6) | 0.095 (4)* | 0.20 |
F2B | 0.6159 (13) | 0.111 (3) | 0.9010 (8) | 0.117 (7)* | 0.20 |
F3B | 0.6319 (17) | −0.186 (4) | 0.8872 (8) | 0.138 (7)* | 0.20 |
F4 | 0.81306 (12) | −0.4276 (4) | 0.69323 (11) | 0.1000 (8) | |
F5 | 0.73803 (15) | −0.6821 (4) | 0.69117 (16) | 0.1518 (16) | |
F6 | 0.7605 (2) | −0.5677 (7) | 0.62779 (12) | 0.1741 (19) | |
B1 | 0.3514 (2) | 0.2468 (5) | 0.66656 (12) | 0.0515 (8) | |
B2 | 0.4060 (2) | 0.0668 (6) | 0.58455 (11) | 0.0495 (8) | |
C1S | 0.0000 | 0.5000 | 0.5000 | 0.168 (4) | |
C2S | −0.0205 (6) | 0.891 (2) | 0.4957 (3) | 0.119 (4) | 0.50 |
C3S | 0.0364 (7) | 0.714 (3) | 0.5062 (4) | 0.127 (4) | 0.50 |
U11 | U22 | U33 | U12 | U13 | U23 | |
O1 | 0.0453 (11) | 0.0544 (12) | 0.0532 (11) | −0.0115 (9) | 0.0093 (9) | −0.0059 (9) |
C7A | 0.054 (7) | 0.068 (8) | 0.042 (5) | 0.006 (6) | −0.006 (5) | 0.004 (5) |
C8A | 0.057 (7) | 0.070 (7) | 0.041 (5) | 0.005 (6) | 0.005 (5) | 0.006 (5) |
C7B | 0.051 (3) | 0.069 (4) | 0.029 (2) | 0.009 (3) | 0.006 (2) | 0.006 (2) |
C8B | 0.046 (3) | 0.084 (4) | 0.031 (2) | 0.011 (3) | 0.004 (2) | 0.002 (2) |
C9B | 0.067 (3) | 0.077 (4) | 0.043 (2) | 0.011 (3) | 0.017 (2) | 0.018 (2) |
C10B | 0.043 (3) | 0.110 (5) | 0.039 (3) | −0.005 (3) | −0.003 (2) | 0.003 (3) |
C11 | 0.091 (3) | 0.094 (3) | 0.0314 (14) | 0.018 (2) | 0.0045 (15) | −0.0018 (16) |
C12 | 0.076 (2) | 0.095 (3) | 0.0527 (19) | 0.025 (2) | 0.0108 (17) | 0.0064 (18) |
C13 | 0.0429 (14) | 0.0477 (15) | 0.0375 (13) | −0.0095 (12) | −0.0024 (11) | 0.0030 (12) |
C14 | 0.0464 (15) | 0.0569 (17) | 0.0358 (13) | −0.0101 (13) | 0.0046 (12) | 0.0033 (12) |
C15 | 0.0395 (14) | 0.0581 (17) | 0.0327 (12) | 0.0045 (12) | 0.0019 (10) | −0.0006 (12) |
C16 | 0.0687 (19) | 0.0571 (18) | 0.0351 (14) | 0.0133 (15) | 0.0062 (13) | 0.0002 (13) |
C17 | 0.084 (2) | 0.078 (2) | 0.0405 (16) | 0.0322 (19) | 0.0114 (16) | 0.0082 (16) |
C18 | 0.0558 (19) | 0.110 (3) | 0.0325 (14) | 0.0341 (19) | −0.0014 (13) | −0.0061 (17) |
C19 | 0.0449 (17) | 0.093 (3) | 0.0464 (17) | 0.0086 (16) | −0.0058 (13) | −0.0215 (17) |
C20 | 0.0428 (15) | 0.0642 (19) | 0.0480 (16) | 0.0009 (13) | −0.0038 (12) | −0.0113 (14) |
C21 | 0.0457 (15) | 0.0613 (18) | 0.0309 (12) | −0.0080 (13) | 0.0054 (11) | 0.0038 (12) |
C22 | 0.0475 (16) | 0.0636 (19) | 0.0446 (15) | −0.0091 (14) | 0.0088 (13) | −0.0012 (14) |
C23 | 0.0467 (17) | 0.067 (2) | 0.0522 (17) | −0.0117 (15) | 0.0071 (13) | −0.0011 (15) |
C24 | 0.0475 (16) | 0.0637 (19) | 0.0463 (16) | −0.0040 (14) | 0.0091 (13) | 0.0057 (14) |
C25 | 0.0561 (18) | 0.0593 (18) | 0.0416 (15) | −0.0071 (14) | 0.0094 (13) | 0.0009 (13) |
C26 | 0.0502 (16) | 0.0634 (19) | 0.0328 (13) | −0.0079 (14) | −0.0002 (12) | −0.0002 (13) |
C27 | 0.095 (3) | 0.151 (5) | 0.044 (2) | 0.061 (3) | −0.008 (2) | −0.002 (3) |
C28 | 0.057 (2) | 0.071 (2) | 0.076 (2) | −0.0062 (17) | 0.0109 (18) | −0.0050 (19) |
F1A | 0.070 (2) | 0.182 (4) | 0.0626 (17) | 0.032 (2) | −0.0320 (15) | 0.006 (2) |
F2A | 0.129 (3) | 0.245 (6) | 0.0508 (17) | −0.012 (4) | −0.0115 (19) | 0.061 (3) |
F3A | 0.248 (7) | 0.316 (8) | 0.0281 (14) | 0.199 (7) | −0.019 (3) | −0.035 (3) |
F4 | 0.0469 (12) | 0.0888 (16) | 0.154 (2) | −0.0029 (11) | 0.0057 (13) | −0.0078 (15) |
F5 | 0.0565 (14) | 0.0885 (19) | 0.300 (5) | 0.0078 (12) | 0.024 (2) | 0.077 (2) |
F6 | 0.140 (3) | 0.256 (5) | 0.113 (2) | 0.112 (3) | 0.004 (2) | −0.057 (3) |
B1 | 0.0457 (18) | 0.0520 (19) | 0.0471 (17) | −0.0114 (15) | −0.0071 (14) | 0.0157 (15) |
B2 | 0.0445 (17) | 0.068 (2) | 0.0343 (15) | −0.0084 (16) | 0.0066 (13) | 0.0014 (15) |
C1S | 0.174 (10) | 0.213 (12) | 0.089 (6) | −0.003 (10) | −0.020 (6) | −0.003 (7) |
C2S | 0.064 (6) | 0.251 (15) | 0.038 (4) | −0.001 (7) | 0.003 (4) | −0.008 (6) |
C3S | 0.092 (7) | 0.209 (14) | 0.072 (6) | −0.002 (9) | 0.006 (5) | 0.016 (8) |
O1—C1B | 1.228 (6) | C9B—H9B1 | 0.9799 |
O1—B1 | 1.371 (4) | C9B—H9B2 | 0.9800 |
O1—C1A | 1.598 (6) | C9B—H9B3 | 0.9800 |
O2A—C2A | 1.471 (6) | C10B—H104 | 0.9800 |
O2A—B1 | 1.500 (5) | C10B—H105 | 0.9800 |
O3A—B2 | 1.358 (7) | C10B—H106 | 0.9799 |
O3A—C7A | 1.485 (12) | C11—H111 | 0.9801 |
O4A—B2 | 1.465 (7) | C11—H112 | 0.9799 |
O4A—C8A | 1.495 (11) | C11—H113 | 0.9800 |
O2B—B1 | 1.307 (5) | C11—H114 | 0.9801 |
O2B—C2B | 1.392 (6) | C11—H115 | 0.9799 |
O3B—B2 | 1.383 (4) | C11—H116 | 0.9800 |
O3B—C7B | 1.473 (6) | C12—H121 | 0.9802 |
O4B—B2 | 1.308 (5) | C12—H122 | 0.9799 |
O4B—C8B | 1.468 (6) | C12—H123 | 0.9800 |
C1A—C3A | 1.509 (8) | C12—H124 | 0.9800 |
C1A—C4A | 1.526 (9) | C12—H125 | 0.9798 |
C1A—C2A | 1.567 (7) | C12—H126 | 0.9801 |
C2A—C5A | 1.504 (8) | C13—C14 | 1.348 (4) |
C2A—C6A | 1.515 (8) | C13—C15 | 1.499 (3) |
C3A—H31A | 0.9800 | C13—B1 | 1.564 (5) |
C3A—H32A | 0.9800 | C14—C21 | 1.489 (4) |
C3A—H33A | 0.9801 | C14—B2 | 1.570 (4) |
C4A—H41A | 0.9799 | C15—C16 | 1.386 (4) |
C4A—H42A | 0.9800 | C15—C20 | 1.391 (4) |
C4A—H43A | 0.9800 | C16—C17 | 1.389 (4) |
C5A—H51A | 0.9800 | C16—H16 | 0.9500 |
C5A—H52A | 0.9801 | C17—C18 | 1.381 (5) |
C5A—H53A | 0.9801 | C17—H17 | 0.9501 |
C6A—H61A | 0.9800 | C18—C19 | 1.371 (6) |
C6A—H62A | 0.9799 | C18—C27 | 1.495 (5) |
C6A—H63A | 0.9800 | C19—C20 | 1.384 (4) |
C7A—C8A | 1.481 (18) | C19—H19 | 0.9500 |
C7A—C11 | 1.499 (14) | C20—H20 | 0.9500 |
C7A—C10A | 1.55 (2) | C21—C22 | 1.386 (4) |
C8A—C12 | 1.467 (12) | C21—C26 | 1.398 (4) |
C8A—C9A | 1.538 (19) | C22—C23 | 1.383 (4) |
C9A—H9A1 | 0.9800 | C22—H22 | 0.9500 |
C9A—H9A2 | 0.9800 | C23—C24 | 1.374 (5) |
C9A—H9A3 | 0.9799 | C23—H23 | 0.9500 |
C10A—H101 | 0.9802 | C24—C25 | 1.397 (4) |
C10A—H102 | 0.9800 | C24—C28 | 1.488 (5) |
C10A—H103 | 0.9800 | C25—C26 | 1.371 (4) |
C1B—C2B | 1.379 (7) | C25—H25 | 0.9500 |
C1B—C6B | 1.414 (9) | C26—H26 | 0.9500 |
C2B—C3B | 1.374 (8) | C27—F3B | 1.16 (2) |
C3B—C4B | 1.377 (9) | C27—F3A | 1.275 (6) |
C3B—H3B | 0.9500 | C27—F2B | 1.33 (2) |
C4B—C5B | 1.375 (9) | C27—F1A | 1.333 (6) |
C4B—H4B | 0.9500 | C27—F2A | 1.346 (8) |
C5B—C6B | 1.384 (10) | C27—F1B | 1.398 (16) |
C5B—H5B | 0.9500 | C28—F5 | 1.288 (5) |
C6B—H6B | 0.9501 | C28—F6 | 1.302 (5) |
C7B—C11 | 1.486 (6) | C28—F4 | 1.314 (4) |
C7B—C9B | 1.515 (8) | C1S—C3Si | 1.504 (17) |
C7B—C8B | 1.564 (8) | C1S—C3S | 1.504 (17) |
C8B—C10B | 1.506 (9) | C2S—C3S | 1.465 (18) |
C8B—C12 | 1.527 (7) | C2S—C2Sii | 1.56 (3) |
C1B—O1—B1 | 107.2 (3) | C8B—C10B—H104 | 110.3 |
B1—O1—C1A | 108.7 (3) | C8B—C10B—H105 | 109.9 |
C2A—O2A—B1 | 110.6 (3) | H104—C10B—H105 | 109.5 |
B2—O3A—C7A | 105.9 (7) | C8B—C10B—H106 | 108.1 |
B2—O4A—C8A | 102.2 (6) | H104—C10B—H106 | 109.5 |
B1—O2B—C2B | 100.5 (3) | H105—C10B—H106 | 109.5 |
B2—O3B—C7B | 105.2 (3) | C7A—C11—H111 | 109.8 |
B2—O4B—C8B | 108.3 (3) | C7A—C11—H112 | 109.0 |
C3A—C1A—C4A | 113.7 (5) | H111—C11—H112 | 109.5 |
C3A—C1A—C2A | 114.0 (5) | C7A—C11—H113 | 109.6 |
C4A—C1A—C2A | 112.8 (5) | H111—C11—H113 | 109.5 |
C3A—C1A—O1 | 104.1 (4) | H112—C11—H113 | 109.5 |
C4A—C1A—O1 | 107.4 (5) | C7B—C11—H114 | 108.0 |
C2A—C1A—O1 | 103.5 (4) | C7B—C11—H115 | 108.6 |
O2A—C2A—C5A | 109.3 (4) | H114—C11—H115 | 109.5 |
O2A—C2A—C6A | 105.7 (4) | C7B—C11—H116 | 111.8 |
C5A—C2A—C6A | 111.7 (5) | H114—C11—H116 | 109.5 |
O2A—C2A—C1A | 101.5 (4) | H115—C11—H116 | 109.5 |
C5A—C2A—C1A | 114.3 (5) | C8A—C12—H121 | 109.3 |
C6A—C2A—C1A | 113.3 (5) | C8A—C12—H122 | 109.6 |
C1A—C3A—H31A | 109.7 | H121—C12—H122 | 109.5 |
C1A—C3A—H32A | 108.9 | C8A—C12—H123 | 109.5 |
H31A—C3A—H32A | 109.5 | H121—C12—H123 | 109.5 |
C1A—C3A—H33A | 109.9 | H122—C12—H123 | 109.5 |
H31A—C3A—H33A | 109.4 | C8B—C12—H124 | 109.9 |
H32A—C3A—H33A | 109.5 | C8B—C12—H125 | 107.7 |
C1A—C4A—H41A | 109.7 | H124—C12—H125 | 109.5 |
C1A—C4A—H42A | 109.9 | C8B—C12—H126 | 110.8 |
H41A—C4A—H42A | 109.5 | H124—C12—H126 | 109.5 |
C1A—C4A—H43A | 108.7 | H125—C12—H126 | 109.5 |
H41A—C4A—H43A | 109.5 | C14—C13—C15 | 122.2 (3) |
H42A—C4A—H43A | 109.5 | C14—C13—B1 | 124.0 (2) |
C2A—C5A—H51A | 109.5 | C15—C13—B1 | 113.6 (2) |
C2A—C5A—H52A | 109.0 | C13—C14—C21 | 122.5 (2) |
H51A—C5A—H52A | 109.5 | C13—C14—B2 | 117.5 (3) |
C2A—C5A—H53A | 109.9 | C21—C14—B2 | 119.9 (2) |
H51A—C5A—H53A | 109.5 | C16—C15—C20 | 119.7 (3) |
H52A—C5A—H53A | 109.5 | C16—C15—C13 | 120.0 (2) |
C2A—C6A—H61A | 109.5 | C20—C15—C13 | 120.3 (3) |
C2A—C6A—H62A | 109.3 | C15—C16—C17 | 119.6 (3) |
H61A—C6A—H62A | 109.5 | C15—C16—H16 | 120.3 |
C2A—C6A—H63A | 109.7 | C17—C16—H16 | 120.0 |
H61A—C6A—H63A | 109.5 | C18—C17—C16 | 120.0 (3) |
H62A—C6A—H63A | 109.5 | C18—C17—H17 | 120.1 |
C8A—C7A—O3A | 105.0 (8) | C16—C17—H17 | 119.8 |
C8A—C7A—C11 | 120.8 (11) | C19—C18—C17 | 120.6 (3) |
O3A—C7A—C11 | 107.1 (9) | C19—C18—C27 | 119.3 (4) |
C8A—C7A—C10A | 113.1 (13) | C17—C18—C27 | 120.2 (4) |
O3A—C7A—C10A | 103.0 (11) | C18—C19—C20 | 119.8 (3) |
C11—C7A—C10A | 106.3 (9) | C18—C19—H19 | 120.3 |
C12—C8A—C7A | 117.4 (10) | C20—C19—H19 | 119.9 |
C12—C8A—O4A | 105.2 (8) | C19—C20—C15 | 120.2 (3) |
C7A—C8A—O4A | 104.6 (8) | C19—C20—H20 | 119.6 |
C12—C8A—C9A | 107.9 (9) | C15—C20—H20 | 120.2 |
C7A—C8A—C9A | 114.2 (12) | C22—C21—C26 | 118.4 (3) |
O4A—C8A—C9A | 106.5 (9) | C22—C21—C14 | 120.5 (3) |
C8A—C9A—H9A1 | 107.8 | C26—C21—C14 | 121.1 (2) |
C8A—C9A—H9A2 | 110.9 | C23—C22—C21 | 120.7 (3) |
H9A1—C9A—H9A2 | 109.5 | C23—C22—H22 | 119.9 |
C8A—C9A—H9A3 | 109.7 | C21—C22—H22 | 119.3 |
H9A1—C9A—H9A3 | 109.5 | C24—C23—C22 | 120.5 (3) |
H9A2—C9A—H9A3 | 109.5 | C24—C23—H23 | 119.7 |
C7A—C10A—H101 | 106.5 | C22—C23—H23 | 119.8 |
C7A—C10A—H102 | 110.8 | C23—C24—C25 | 119.3 (3) |
H101—C10A—H102 | 109.5 | C23—C24—C28 | 120.8 (3) |
C7A—C10A—H103 | 111.1 | C25—C24—C28 | 119.9 (3) |
H101—C10A—H103 | 109.5 | C26—C25—C24 | 120.1 (3) |
H102—C10A—H103 | 109.5 | C26—C25—H25 | 120.1 |
O1—C1B—C2B | 108.6 (5) | C24—C25—H25 | 119.8 |
O1—C1B—C6B | 128.1 (5) | C25—C26—C21 | 120.9 (3) |
C2B—C1B—C6B | 123.3 (6) | C25—C26—H26 | 119.6 |
C3B—C2B—C1B | 121.4 (5) | C21—C26—H26 | 119.5 |
C3B—C2B—O2B | 128.9 (5) | F3B—C27—F2B | 106.1 (16) |
C1B—C2B—O2B | 109.6 (4) | F3A—C27—F1A | 106.4 (6) |
C2B—C3B—C4B | 116.6 (6) | F3A—C27—F2A | 111.7 (6) |
H61A—C3B—H63A | 98.3 | F1A—C27—F2A | 99.4 (4) |
C2B—C3B—H3B | 121.2 | F3B—C27—F1B | 104.0 (16) |
C4B—C3B—H3B | 122.2 | F2B—C27—F1B | 96.3 (10) |
C5B—C4B—C3B | 121.7 (6) | F3B—C27—C18 | 122.8 (12) |
C5B—C4B—H4B | 119.2 | F3A—C27—C18 | 113.5 (4) |
C3B—C4B—H4B | 119.1 | F2B—C27—C18 | 116.1 (10) |
C4B—C5B—C6B | 123.9 (7) | F1A—C27—C18 | 111.4 (4) |
C4B—C5B—H5B | 117.6 | F2A—C27—C18 | 113.4 (5) |
C6B—C5B—H5B | 118.4 | F1B—C27—C18 | 107.7 (7) |
C5B—C6B—C1B | 113.0 (6) | F5—C28—F6 | 106.1 (4) |
C5B—C6B—H6B | 123.9 | F5—C28—F4 | 104.3 (3) |
C1B—C6B—H6B | 123.1 | F6—C28—F4 | 104.3 (4) |
O3B—C7B—C11 | 109.2 (4) | F5—C28—C24 | 114.0 (3) |
O3B—C7B—C9B | 106.0 (4) | F6—C28—C24 | 112.7 (3) |
C11—C7B—C9B | 110.7 (4) | F4—C28—C24 | 114.5 (3) |
O3B—C7B—C8B | 101.8 (4) | O2B—B1—O1 | 113.7 (3) |
C11—C7B—C8B | 115.7 (5) | O1—B1—O2A | 108.2 (3) |
C9B—C7B—C8B | 112.6 (5) | O2B—B1—C13 | 122.9 (3) |
O4B—C8B—C10B | 105.7 (4) | O1—B1—C13 | 122.6 (3) |
O4B—C8B—C12 | 110.0 (4) | O2A—B1—C13 | 124.7 (3) |
C10B—C8B—C12 | 111.0 (4) | O1—B1—C2B | 72.6 (2) |
O4B—C8B—C7B | 100.6 (4) | O4B—B2—O3A | 106.3 (4) |
C10B—C8B—C7B | 113.7 (6) | O4B—B2—O3B | 114.4 (3) |
C12—C8B—C7B | 115.0 (5) | O3A—B2—O4A | 113.5 (4) |
C7B—C9B—H9B1 | 109.4 | O4B—B2—C14 | 121.3 (3) |
H9A3—C9B—H9B1 | 100.2 | O3A—B2—C14 | 125.9 (4) |
C7B—C9B—H9B2 | 109.9 | O3B—B2—C14 | 124.3 (3) |
H9B1—C9B—H9B2 | 109.5 | O4A—B2—C14 | 120.5 (3) |
C7B—C9B—H9B3 | 109.1 | C3Si—C1S—C3S | 179.997 (5) |
H9B1—C9B—H9B3 | 109.5 | C3S—C2S—C2Sii | 116.0 (11) |
H9B2—C9B—H9B3 | 109.5 | C2S—C3S—C1S | 118.2 (9) |
Symmetry codes: (i) −x, −y+1, −z+1; (ii) −x, −y+2, −z+1. |