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The co-crystal structure of N-methylpiperidine betaine with N-methylpiperidine betaine hexafluorosilicate represents an unusual case of a salt co-crystal with a high Z′ value (3), unexpected conformational variability, and with nearly 50% of its contents disordered. The betaine units from the salt and co-crystal formers are paired into several homoconjugated dimers via very short, linear O...H+...O bridges. These hydrogen bonds are the dominating interactions in the co-crystal structure, in variance with the simple hexafluorosilicate salt, which has a structure governed by COOH...F hydrogen bonds. The SiF^{2-}_6 anion in the co-crystal structure has only C—H...F interactions with the betaine units. The zwitterion:cation:anion stoichiometry is 3:3:1.5. Some of the betaine units display disorder, but each case is different. One of the SiF_6^{2-} anions is ordered while possessing exact crystallographic symmetry. The other one is disordered in a general position. In addition, there are three water molecules in the crystal structure. One is fully ordered, one has an H atom disordered in two positions and the third one occupies two alternative positions with unequal populations.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S0108768108011476/ry5019sup1.cif
Contains datablock PBETSIF6-II

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S0108768108011476/ry5019PBETSIF6-IIsup2.hkl
Contains datablock PBETSIF6-II

CCDC reference: 668712

Computing details top

Data collection: KUMA CCD; cell refinement: KUMA CCD; data reduction: KUMA CrysAlis; program(s) used to solve structure: SHELXS97 (Sheldrick, 1990); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: SHELXTL & pyMOL v0.99; software used to prepare material for publication: SHELX97.

'N-carboxymethyl-N-methylpiperidinium hemihexafluorosilicate hydrate' top
Crystal data top
(C8H15NO2)·(C8H16NO2)·0.5(SiF6)·(H2O)Z = 6
Mr = 404.49F(000) = 1302.0
Triclinic, P1Dx = 1.362 Mg m3
Hall symbol: -P 1Melting point: 483-485 K K
a = 11.554 (2) ÅMo Kα radiation, λ = 0.71073 Å
b = 12.621 (3) ÅCell parameters from 27619 reflections
c = 22.763 (5) Åθ = 3–30°
α = 83.87 (3)°µ = 0.15 mm1
β = 84.81 (3)°T = 100 K
γ = 63.86 (3)°Prism, colourless
V = 2959.2 (10) Å30.3 × 0.3 × 0.2 mm
Data collection top
KM4 CCD
diffractometer
8890 reflections with I > 2σ(I)
Radiation source: fine-focus sealed tubeRint = 0.029
Graphite monochromatorθmax = 27.5°, θmin = 3.4°
oscillation method scansh = 1515
27619 measured reflectionsk = 1616
13415 independent reflectionsl = 1729
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)] = 0.056Hydrogen site location: inferred from neighbouring sites
wR(F2) = 0.138H atoms treated by a mixture of independent and constrained refinement
S = 1.06 w = 1/[σ2(Fo2) + (0.0636P)2]
where P = (Fo2 + 2Fc2)/3
13415 reflections(Δ/σ)max = 0.012
847 parametersΔρmax = 0.66 e Å3
150 restraintsΔρmin = 0.40 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)
Si10.00001.00000.00000.01683 (19)
Si20.95340 (6)0.04205 (6)0.33314 (3)0.02471 (16)
F110.13709 (13)1.03621 (12)0.04285 (6)0.0301 (3)
F120.05038 (13)0.85807 (11)0.02649 (6)0.0291 (3)
F130.07230 (12)1.02583 (11)0.05477 (5)0.0218 (3)
F210.86375 (13)0.02605 (13)0.28356 (6)0.0328 (3)
F22A1.0655 (4)0.0991 (3)0.31796 (17)0.0460 (10)0.50
F23A0.8962 (7)0.0231 (6)0.3886 (3)0.0445 (19)0.50
F24A0.8495 (5)0.1739 (3)0.3508 (2)0.0634 (14)0.50
F25A1.0246 (4)0.0947 (5)0.27868 (16)0.0548 (12)0.50
F22B1.0915 (3)0.0427 (4)0.30274 (17)0.0471 (11)0.50
F23B0.9384 (7)0.0611 (6)0.3785 (3)0.0473 (19)0.50
F24B0.8045 (4)0.1423 (4)0.36137 (19)0.0402 (10)0.50
F25B0.9508 (4)0.1613 (3)0.28741 (15)0.0381 (9)0.50
F261.04153 (18)0.05879 (17)0.38323 (6)0.0561 (5)
O110.60369 (16)0.00620 (15)0.49549 (8)0.0332 (4)
O120.50628 (17)0.18500 (16)0.53087 (8)0.0365 (4)
O210.91682 (17)0.67705 (15)0.16659 (7)0.0288 (4)
O220.93941 (16)0.56825 (14)0.09135 (7)0.0297 (4)
O310.36537 (15)0.01683 (13)0.15082 (7)0.0237 (4)
O320.46434 (14)0.18022 (13)0.16158 (7)0.0245 (4)
O410.57968 (15)0.01404 (14)0.14933 (7)0.0250 (4)
O420.47466 (14)0.20198 (14)0.17283 (7)0.0264 (4)
O511.04101 (17)0.49209 (16)0.22747 (8)0.0358 (4)
O520.85483 (16)0.48943 (14)0.26150 (7)0.0309 (4)
N110.7528 (2)0.20168 (18)0.51907 (8)0.0324 (5)
N210.75780 (16)0.78359 (15)0.02602 (8)0.0167 (4)
N310.21166 (16)0.18582 (15)0.17209 (8)0.0164 (4)
N410.71834 (16)0.22219 (15)0.15702 (8)0.0171 (4)
N511.18262 (18)0.27638 (17)0.29860 (9)0.0268 (5)
N610.75984 (19)0.78445 (17)0.35799 (8)0.0260 (5)
C120.6735 (3)0.3081 (2)0.47851 (13)0.0488 (8)
H12A0.69890.28920.43770.059*
H12B0.58310.32510.48490.059*
C130.6901 (3)0.4173 (3)0.48853 (14)0.0541 (9)
H13A0.77720.40520.47590.065*0.55
H13B0.63070.48450.46470.065*0.55
H13C0.63760.48250.46160.065*0.45
H13D0.66030.43920.52860.065*0.45
C14A0.6658 (6)0.4437 (4)0.55177 (18)0.0533 (15)0.55
H14A0.57440.47170.56210.064*0.55
H14B0.68950.50660.55740.064*0.55
C15A0.7408 (5)0.3371 (4)0.5925 (2)0.0441 (13)0.55
H15A0.71700.35740.63320.053*0.55
H15B0.83220.31580.58580.053*0.55
C14B0.8250 (4)0.3970 (5)0.4790 (3)0.0455 (16)0.45
H14C0.83590.46310.49140.055*0.45
H14D0.85150.38870.43750.055*0.45
C15B0.9048 (5)0.2852 (4)0.5152 (3)0.0381 (15)0.45
H15C0.88340.30080.55660.046*0.45
H15D0.99460.26980.50780.046*0.45
C160.7162 (3)0.2287 (3)0.58328 (11)0.0448 (7)
H16A0.76820.16110.60920.054*0.55
H16B0.62600.24670.59210.054*0.55
H17E0.62630.24830.59120.067*0.45
H17F0.73220.29430.59090.067*0.45
H17G0.76690.16050.60840.067*0.45
C180.7367 (2)0.0951 (2)0.50628 (11)0.0284 (6)
H18A0.79070.02900.53240.034*
H18B0.77020.07640.46620.034*
C190.6018 (2)0.1015 (2)0.51223 (10)0.0258 (5)
C170.8945 (3)0.1713 (3)0.50675 (12)0.0409 (7)
H17A0.94540.10380.53220.061*0.55
H17B0.90990.23750.51400.061*0.55
H17C0.91820.15340.46620.061*0.55
H16C0.92180.14800.46670.049*0.45
H16D0.94730.10740.53420.049*0.45
C220.8573 (2)0.7185 (2)0.02182 (10)0.0210 (5)
H22A0.90640.76270.03540.025*
H22B0.91680.64160.00500.025*
C230.7967 (2)0.7013 (2)0.07427 (10)0.0223 (5)
H23A0.86430.65290.10150.027*
H23B0.74770.77770.09500.027*
C240.7077 (2)0.6424 (2)0.05514 (10)0.0256 (5)
H24A0.75760.56300.03770.031*
H24B0.66720.63640.08940.031*
C250.6041 (2)0.7147 (2)0.01016 (10)0.0244 (5)
H25A0.55030.79210.02860.029*
H25B0.54970.67530.00280.029*
C260.6651 (2)0.7290 (2)0.04264 (10)0.0207 (5)
H26A0.71100.65200.06330.025*
H26B0.59750.77830.06960.025*
C280.8238 (2)0.78261 (19)0.08053 (10)0.0204 (5)
H28A0.75870.83270.10810.024*
H28B0.88260.81810.06920.024*
C290.8993 (2)0.6621 (2)0.11290 (11)0.0226 (5)
C270.6854 (2)0.91150 (18)0.00459 (10)0.0212 (5)
H27A0.62220.95290.03460.032*
H27B0.64300.91700.03080.032*
H27C0.74470.94620.00370.032*
C320.2703 (2)0.24935 (19)0.11603 (9)0.0194 (5)
H32A0.22570.19880.08220.023*
H32B0.36020.26390.11090.023*
C330.2614 (2)0.3662 (2)0.11787 (10)0.0272 (6)
H33A0.17140.35120.11870.033*
H33B0.30390.40580.08240.033*
C340.3238 (3)0.4460 (2)0.17194 (11)0.0335 (6)
H34A0.41570.46790.16910.040*
H34B0.31230.51790.17330.040*
C350.2644 (3)0.3836 (2)0.22855 (11)0.0320 (6)
H35A0.17470.36990.23370.038*
H35B0.30950.43410.26220.038*
C360.2722 (2)0.26606 (19)0.22644 (10)0.0231 (5)
H36A0.22830.22620.26170.028*
H36B0.36200.28080.22640.028*
C380.2296 (2)0.07434 (18)0.16946 (10)0.0173 (5)
H38A0.19320.03710.20620.021*
H38B0.17890.02090.13780.021*
C390.3667 (2)0.08523 (19)0.15991 (9)0.0181 (5)
C370.0676 (2)0.1469 (2)0.17629 (10)0.0224 (5)
H37A0.03140.10740.21190.034*
H37B0.05050.21490.17690.034*
H37C0.02920.09360.14270.034*
C420.8625 (2)0.19090 (19)0.15268 (10)0.0190 (5)
H42A0.89920.15440.19050.023*
H42B0.90510.13360.12340.023*
C430.8885 (2)0.2979 (2)0.13592 (10)0.0239 (5)
H43A0.98090.27330.13230.029*
H43B0.85280.35240.16690.029*
C440.8287 (2)0.3605 (2)0.07759 (10)0.0247 (5)
H44A0.84310.43070.06840.030*
H44B0.86920.30840.04590.030*
C450.6844 (2)0.3952 (2)0.08214 (10)0.0230 (5)
H45A0.64300.45300.11130.028*
H45B0.64760.43140.04430.028*
C460.6588 (2)0.28786 (19)0.09965 (9)0.0201 (5)
H46A0.56630.31310.10370.024*
H46B0.69300.23410.06830.024*
C480.7088 (2)0.10651 (18)0.16445 (10)0.0177 (5)
H48A0.74350.06660.20210.021*
H48B0.76320.05740.13370.021*
C490.5741 (2)0.11426 (19)0.16236 (9)0.0190 (5)
C470.6562 (2)0.2930 (2)0.20984 (10)0.0230 (5)
H47A0.56550.31330.21250.035*
H47B0.66830.36390.20560.035*
H47C0.69500.24670.24510.035*
C521.2661 (3)0.3413 (3)0.29748 (14)0.0438 (8)
H52A1.35360.28890.28480.053*
H52B1.23460.40850.26840.053*
C531.2688 (4)0.3835 (3)0.35458 (16)0.0744 (13)
H53A1.18310.44210.36560.089*
H53B1.32650.42130.35090.089*
C541.3142 (5)0.2816 (4)0.40344 (19)0.1056 (19)
H54A1.31030.31210.44130.127*
H54B1.40260.22540.39460.127*
C551.2231 (4)0.2203 (3)0.40575 (16)0.0715 (12)
H55A1.25100.15390.43530.086*
H55B1.13600.27580.41710.086*
C561.2238 (3)0.1785 (2)0.34794 (15)0.0486 (8)
H56A1.16620.14060.35070.058*
H56B1.31010.11940.33810.058*
C581.0404 (2)0.35296 (19)0.30845 (10)0.0215 (5)
H58A1.02750.38840.34570.026*
H58B0.99680.30190.31290.026*
C590.9739 (2)0.4515 (2)0.26140 (11)0.0256 (5)
C571.2046 (3)0.2208 (3)0.24173 (14)0.0538 (9)
H57A1.15240.17900.24210.081*
H57B1.29400.16650.23670.081*
H57C1.18160.28110.20960.081*
C620.6704 (2)0.91596 (19)0.35671 (10)0.0248 (5)
H62A0.61260.93140.39170.030*
H62B0.72140.95950.35790.030*
C630.5920 (2)0.9599 (2)0.30283 (10)0.0280 (5)
H63A0.64930.94950.26780.034*
H63B0.53591.04380.30440.034*
C640.5109 (3)0.8937 (2)0.29868 (12)0.0352 (6)
H64A0.46280.92160.26300.042*
H64B0.44990.90720.33240.042*
C650.6014 (3)0.7619 (2)0.29754 (12)0.0339 (6)
H65A0.55070.71810.29630.041*
H65B0.65720.74880.26190.041*
C660.6831 (2)0.7159 (2)0.35083 (11)0.0304 (6)
H66A0.74210.63330.34720.036*
H66B0.62760.72050.38600.036*
C670.8657 (2)0.7614 (2)0.31078 (12)0.0357 (6)
H67A0.92150.67810.31180.054*
H67B0.91460.80340.31760.054*
H67C0.82880.78800.27280.054*
C68A0.7989 (9)0.7459 (9)0.4243 (4)0.0218 (17)0.50
H68A0.84750.78680.43440.026*0.50
H68B0.72080.77120.44970.026*0.50
C69A0.8773 (5)0.6158 (5)0.4370 (2)0.0247 (11)0.50
O61A0.8822 (3)0.5935 (3)0.49527 (15)0.0304 (8)0.50
O62A0.9268 (8)0.5406 (7)0.4036 (3)0.0356 (16)0.50
C68B0.8321 (9)0.7592 (9)0.4123 (4)0.0223 (17)0.50
H68C0.77020.78050.44580.027*0.50
H68D0.87500.81070.40980.027*0.50
C69B0.9348 (5)0.6301 (5)0.4254 (2)0.0257 (11)0.50
O61B0.9799 (3)0.6153 (3)0.47682 (15)0.0291 (8)0.50
H611.037 (6)0.531 (5)0.490 (2)0.047 (17)*0.50
O62B0.9614 (8)0.5560 (7)0.3891 (3)0.0316 (14)0.50
O10.6562 (2)0.5819 (2)0.17938 (11)0.0526 (6)
H1A0.609 (4)0.650 (4)0.1788 (18)0.093 (15)*
H1B0.720 (4)0.564 (4)0.2047 (19)0.102 (15)*
O20.7188 (2)0.3953 (2)0.33504 (11)0.0589 (6)
H2A0.765 (3)0.418 (3)0.3122 (13)0.071*
H2B0.6386 (14)0.429 (6)0.332 (3)0.071*0.50
H2C0.759 (6)0.3226 (11)0.337 (3)0.071*0.50
O3A0.4995 (4)0.5095 (5)0.3076 (3)0.0780 (15)0.59
O3B0.4833 (5)0.5201 (6)0.3510 (3)0.0626 (17)0.41
H210.968 (3)0.600 (3)0.1870 (16)0.084 (12)*
H110.50000.00000.50000.15 (3)*
H410.478 (4)0.013 (3)0.1483 (15)0.083 (11)*
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Si10.0199 (4)0.0176 (4)0.0146 (4)0.0094 (4)0.0012 (3)0.0025 (3)
Si20.0279 (4)0.0354 (4)0.0167 (3)0.0185 (3)0.0010 (3)0.0046 (3)
F110.0280 (7)0.0422 (9)0.0283 (8)0.0211 (7)0.0069 (6)0.0165 (6)
F120.0394 (8)0.0206 (7)0.0309 (8)0.0153 (6)0.0132 (6)0.0028 (6)
F130.0262 (7)0.0249 (7)0.0187 (7)0.0137 (6)0.0052 (5)0.0037 (5)
F210.0364 (8)0.0434 (9)0.0270 (8)0.0245 (7)0.0147 (6)0.0063 (7)
F22A0.035 (2)0.048 (3)0.040 (2)0.0003 (17)0.0088 (17)0.0176 (19)
F23A0.053 (4)0.084 (5)0.020 (2)0.052 (4)0.003 (2)0.001 (3)
F24A0.079 (4)0.027 (2)0.064 (3)0.001 (2)0.026 (3)0.011 (2)
F25A0.072 (3)0.103 (4)0.0223 (19)0.070 (3)0.008 (2)0.009 (2)
F22B0.0251 (18)0.071 (3)0.034 (2)0.0047 (19)0.0035 (15)0.026 (2)
F23B0.071 (5)0.047 (3)0.042 (4)0.042 (3)0.037 (3)0.025 (3)
F24B0.040 (2)0.051 (3)0.0282 (19)0.0179 (18)0.0042 (15)0.0124 (18)
F25B0.059 (3)0.054 (2)0.0231 (18)0.044 (2)0.0079 (18)0.0027 (17)
F260.0868 (13)0.1056 (15)0.0200 (8)0.0825 (13)0.0098 (8)0.0037 (9)
O110.0318 (10)0.0298 (10)0.0362 (10)0.0109 (8)0.0003 (8)0.0082 (8)
O120.0330 (10)0.0373 (11)0.0321 (10)0.0079 (9)0.0021 (8)0.0092 (8)
O210.0410 (10)0.0261 (10)0.0233 (9)0.0173 (8)0.0155 (8)0.0064 (7)
O220.0339 (10)0.0193 (9)0.0318 (10)0.0068 (7)0.0114 (8)0.0012 (7)
O310.0204 (8)0.0186 (8)0.0344 (10)0.0107 (7)0.0063 (7)0.0026 (7)
O320.0177 (8)0.0197 (8)0.0331 (9)0.0049 (7)0.0029 (7)0.0026 (7)
O410.0227 (9)0.0247 (9)0.0317 (9)0.0133 (7)0.0003 (7)0.0058 (7)
O420.0173 (8)0.0244 (9)0.0377 (10)0.0091 (7)0.0015 (7)0.0047 (7)
O510.0379 (10)0.0379 (11)0.0337 (10)0.0203 (9)0.0141 (8)0.0175 (8)
O520.0275 (10)0.0265 (9)0.0354 (10)0.0080 (8)0.0087 (8)0.0005 (8)
N110.0477 (14)0.0284 (12)0.0212 (11)0.0161 (10)0.0084 (10)0.0024 (9)
N210.0157 (9)0.0157 (9)0.0178 (10)0.0058 (7)0.0015 (7)0.0013 (7)
N310.0192 (9)0.0144 (9)0.0164 (9)0.0080 (8)0.0011 (7)0.0024 (7)
N410.0145 (9)0.0188 (9)0.0184 (10)0.0075 (8)0.0002 (7)0.0032 (8)
N510.0218 (10)0.0210 (10)0.0366 (12)0.0101 (9)0.0033 (9)0.0072 (9)
N610.0301 (11)0.0212 (10)0.0212 (11)0.0047 (9)0.0068 (9)0.0028 (8)
C120.068 (2)0.0382 (17)0.0414 (18)0.0238 (16)0.0256 (16)0.0129 (14)
C130.077 (2)0.0381 (18)0.055 (2)0.0309 (17)0.0211 (18)0.0055 (15)
C14A0.068 (4)0.049 (4)0.054 (4)0.032 (3)0.000 (3)0.025 (3)
C15A0.053 (3)0.046 (3)0.037 (3)0.022 (3)0.001 (3)0.021 (3)
C14B0.046 (4)0.052 (4)0.049 (4)0.031 (3)0.000 (3)0.003 (3)
C15B0.032 (3)0.048 (4)0.042 (4)0.027 (3)0.005 (3)0.009 (3)
C160.0582 (19)0.0499 (18)0.0248 (15)0.0197 (15)0.0025 (13)0.0139 (13)
C180.0332 (14)0.0264 (13)0.0236 (13)0.0107 (11)0.0003 (11)0.0051 (10)
C190.0298 (13)0.0286 (13)0.0136 (12)0.0081 (11)0.0022 (10)0.0008 (10)
C170.0486 (17)0.0531 (18)0.0297 (15)0.0304 (15)0.0074 (13)0.0036 (13)
C220.0166 (11)0.0217 (12)0.0223 (12)0.0065 (9)0.0014 (9)0.0026 (10)
C230.0246 (12)0.0200 (12)0.0181 (12)0.0057 (10)0.0001 (9)0.0035 (9)
C240.0307 (13)0.0204 (12)0.0277 (13)0.0112 (10)0.0079 (11)0.0040 (10)
C250.0215 (12)0.0289 (13)0.0278 (13)0.0153 (10)0.0070 (10)0.0016 (10)
C260.0180 (11)0.0232 (12)0.0228 (12)0.0115 (10)0.0001 (9)0.0011 (9)
C280.0247 (12)0.0194 (11)0.0182 (12)0.0102 (10)0.0049 (9)0.0006 (9)
C290.0211 (12)0.0228 (12)0.0273 (13)0.0121 (10)0.0054 (10)0.0006 (10)
C270.0219 (12)0.0161 (11)0.0235 (12)0.0057 (9)0.0042 (10)0.0015 (9)
C320.0224 (11)0.0216 (11)0.0155 (11)0.0102 (10)0.0009 (9)0.0049 (9)
C330.0335 (14)0.0225 (12)0.0286 (14)0.0142 (11)0.0054 (11)0.0111 (10)
C340.0488 (16)0.0209 (13)0.0326 (15)0.0176 (12)0.0033 (13)0.0031 (11)
C350.0485 (16)0.0223 (13)0.0269 (14)0.0182 (12)0.0021 (12)0.0007 (11)
C360.0315 (13)0.0209 (12)0.0167 (12)0.0115 (10)0.0008 (10)0.0003 (9)
C380.0203 (11)0.0122 (10)0.0206 (12)0.0078 (9)0.0025 (9)0.0020 (9)
C390.0214 (11)0.0196 (11)0.0165 (11)0.0114 (10)0.0038 (9)0.0007 (9)
C370.0196 (11)0.0248 (12)0.0261 (13)0.0125 (10)0.0023 (10)0.0050 (10)
C420.0159 (11)0.0215 (12)0.0197 (12)0.0079 (9)0.0022 (9)0.0026 (9)
C430.0205 (12)0.0268 (13)0.0298 (13)0.0142 (10)0.0012 (10)0.0087 (10)
C440.0264 (12)0.0227 (12)0.0287 (13)0.0147 (10)0.0032 (10)0.0025 (10)
C450.0255 (12)0.0212 (12)0.0217 (12)0.0100 (10)0.0010 (10)0.0001 (10)
C460.0188 (11)0.0224 (12)0.0181 (12)0.0079 (9)0.0031 (9)0.0006 (9)
C480.0170 (11)0.0161 (11)0.0206 (12)0.0078 (9)0.0012 (9)0.0011 (9)
C490.0215 (12)0.0223 (12)0.0149 (11)0.0118 (10)0.0010 (9)0.0000 (9)
C470.0245 (12)0.0257 (12)0.0197 (12)0.0107 (10)0.0025 (10)0.0088 (10)
C520.0333 (15)0.0449 (17)0.060 (2)0.0271 (14)0.0171 (14)0.0239 (15)
C530.114 (3)0.087 (3)0.066 (2)0.084 (3)0.060 (2)0.043 (2)
C540.167 (5)0.126 (4)0.086 (3)0.123 (4)0.096 (3)0.081 (3)
C550.108 (3)0.075 (3)0.060 (2)0.068 (2)0.048 (2)0.045 (2)
C560.0297 (15)0.0328 (16)0.079 (2)0.0144 (13)0.0150 (15)0.0280 (16)
C580.0235 (12)0.0196 (12)0.0202 (12)0.0085 (10)0.0018 (9)0.0000 (9)
C590.0303 (14)0.0196 (12)0.0261 (13)0.0090 (11)0.0080 (11)0.0015 (10)
C570.059 (2)0.0385 (17)0.064 (2)0.0240 (15)0.0361 (17)0.0251 (15)
C620.0265 (12)0.0177 (12)0.0263 (13)0.0056 (10)0.0040 (10)0.0010 (10)
C630.0320 (13)0.0253 (13)0.0228 (13)0.0087 (11)0.0061 (11)0.0018 (10)
C640.0332 (14)0.0326 (15)0.0384 (16)0.0107 (12)0.0153 (12)0.0021 (12)
C650.0359 (15)0.0309 (14)0.0375 (15)0.0148 (12)0.0056 (12)0.0084 (12)
C660.0407 (15)0.0191 (12)0.0283 (14)0.0110 (11)0.0023 (12)0.0018 (10)
C670.0282 (14)0.0367 (15)0.0395 (16)0.0101 (12)0.0017 (12)0.0126 (12)
C68A0.038 (5)0.015 (3)0.007 (4)0.007 (3)0.005 (3)0.002 (3)
C69A0.023 (3)0.020 (3)0.029 (3)0.006 (2)0.007 (2)0.003 (2)
O61A0.036 (2)0.0227 (18)0.0271 (19)0.0071 (16)0.0052 (16)0.0008 (14)
O62A0.050 (4)0.021 (3)0.020 (3)0.001 (2)0.005 (3)0.001 (2)
C68B0.034 (4)0.018 (3)0.007 (4)0.005 (3)0.002 (3)0.003 (3)
C69B0.025 (3)0.025 (3)0.031 (3)0.015 (2)0.004 (2)0.001 (2)
O61B0.037 (2)0.0173 (17)0.0284 (19)0.0052 (15)0.0147 (16)0.0001 (15)
O62B0.046 (4)0.016 (2)0.023 (4)0.003 (2)0.001 (2)0.004 (2)
O10.0583 (15)0.0249 (12)0.0657 (16)0.0024 (10)0.0357 (12)0.0103 (11)
O20.0569 (15)0.0551 (15)0.0597 (15)0.0216 (13)0.0165 (13)0.0124 (13)
O3A0.029 (2)0.088 (3)0.110 (4)0.016 (2)0.001 (3)0.026 (3)
O3B0.024 (3)0.078 (4)0.078 (5)0.011 (3)0.003 (3)0.021 (4)
Geometric parameters (Å, º) top
Si1—F121.6808 (14)C28—C291.525 (3)
Si1—F12i1.6808 (14)C28—H28A0.9700
Si1—F11i1.6872 (14)C28—H28B0.9700
Si1—F111.6873 (14)C27—H27A0.9600
Si1—F131.6951 (13)C27—H27B0.9600
Si1—F13i1.6952 (13)C27—H27C0.9600
Si2—F22B1.620 (3)C32—C331.519 (3)
Si2—F24A1.633 (4)C32—H32A0.9700
Si2—F23B1.634 (6)C32—H32B0.9700
Si2—F25A1.667 (3)C33—C341.518 (4)
Si2—F23A1.677 (6)C33—H33A0.9700
Si2—F211.6828 (15)C33—H33B0.9700
Si2—F261.6830 (16)C34—C351.527 (3)
Si2—F25B1.726 (3)C34—H34A0.9700
Si2—F22A1.728 (4)C34—H34B0.9700
Si2—F24B1.740 (4)C35—C361.521 (3)
O11—C191.291 (3)C35—H35A0.9700
O11—H111.2291 (17)C35—H35B0.9700
O12—C191.223 (3)C36—H36A0.9700
O21—C291.303 (3)C36—H36B0.9700
O21—H210.98 (4)C38—C391.526 (3)
O22—C291.207 (3)C38—H38A0.9700
O31—C391.276 (2)C38—H38B0.9700
O31—H411.28 (4)C37—H37A0.9600
O32—C391.232 (3)C37—H37B0.9600
O41—C491.302 (3)C37—H37C0.9600
O41—H411.18 (4)C42—C431.512 (3)
O42—C491.220 (3)C42—H42A0.9700
O51—C591.272 (3)C42—H42B0.9700
O52—C591.241 (3)C43—C441.525 (3)
N11—C181.499 (3)C43—H43A0.9700
N11—C171.514 (3)C43—H43B0.9700
N11—C161.516 (3)C44—C451.522 (3)
N11—C121.517 (3)C44—H44A0.9700
N21—C271.503 (3)C44—H44B0.9700
N21—C281.510 (3)C45—C461.516 (3)
N21—C261.512 (3)C45—H45A0.9700
N21—C221.521 (3)C45—H45B0.9700
N31—C381.504 (3)C46—H46A0.9700
N31—C371.511 (3)C46—H46B0.9700
N31—C361.520 (3)C48—C491.521 (3)
N31—C321.521 (3)C48—H48A0.9700
N41—C481.503 (3)C48—H48B0.9700
N41—C471.506 (3)C47—H47A0.9600
N41—C461.515 (3)C47—H47B0.9600
N41—C421.530 (3)C47—H47C0.9600
N51—C571.487 (3)C52—C531.464 (5)
N51—C581.505 (3)C52—H52A0.9700
N51—C521.513 (3)C52—H52B0.9700
N51—C561.515 (3)C53—C541.540 (4)
N61—C68B1.481 (11)C53—H53A0.9700
N61—C671.500 (3)C53—H53B0.9700
N61—C661.514 (3)C54—C551.551 (5)
N61—C621.519 (3)C54—H54A0.9700
N61—C68A1.578 (10)C54—H54B0.9700
C12—C131.515 (3)C55—C561.468 (5)
C12—H12A0.9700C55—H55A0.9700
C12—H12B0.9700C55—H55B0.9700
C13—C14B1.463 (4)C56—H56A0.9700
C13—C14A1.486 (4)C56—H56B0.9700
C13—H13A0.9700C58—C591.519 (3)
C13—H13B0.9700C58—H58A0.9700
C13—H13C0.9701C58—H58B0.9700
C13—H13D0.9700C57—H57A0.9600
C14A—C15A1.508 (4)C57—H57B0.9600
C14A—H13D0.5485C57—H57C0.9600
C14A—H14A0.9700C62—C631.498 (3)
C14A—H14B0.9700C62—H62A0.9700
C15A—C161.553 (4)C62—H62B0.9700
C15A—H15A0.9700C63—C641.519 (3)
C15A—H15B0.9700C63—H63A0.9700
C14B—C15B1.504 (5)C63—H63B0.9700
C14B—H14C0.9700C64—C651.527 (4)
C14B—H14D0.9700C64—H64A0.9700
C15B—C171.527 (4)C64—H64B0.9700
C15B—H15C0.9700C65—C661.508 (4)
C15B—H15D0.9700C65—H65A0.9700
C16—H16A0.9700C65—H65B0.9700
C16—H16B0.9700C66—H66A0.9700
C16—H17E0.9600C66—H66B0.9700
C16—H17F0.9600C67—H67A0.9600
C16—H17G0.9600C67—H67B0.9600
C18—C191.518 (3)C67—H67C0.9600
C18—H18A0.9700C68A—C69A1.495 (11)
C18—H18B0.9700C68A—H68A0.9700
C17—H17A0.9600C68A—H68B0.9700
C17—H17B0.9600C69A—O62A1.186 (9)
C17—H17C0.9600C69A—O61A1.326 (6)
C17—H16C0.9700C68B—C69B1.551 (12)
C17—H16D0.9700C68B—H68C0.9700
C22—C231.517 (3)C68B—H68D0.9700
C22—H22A0.9700C69B—O62B1.232 (9)
C22—H22B0.9700C69B—O61B1.287 (6)
C23—C241.525 (3)O61B—H611.01 (6)
C23—H23A0.9700O1—H1A0.79 (4)
C23—H23B0.9700O1—H1B0.91 (5)
C24—C251.526 (3)O1—H1A0.79 (4)
C24—H24A0.9700O1—H1B0.91 (5)
C24—H24B0.9700O2—H2C0.824 (11)
C25—C261.512 (3)O2—H2B0.837 (11)
C25—H25A0.9700O2—H2A0.831 (10)
C25—H25B0.9700O2—H2B0.837 (11)
C26—H26A0.9700O2—H2C0.824 (11)
C26—H26B0.9700
F12—Si1—F12i179.9990 (10)H26A—C26—H26B107.8
F12—Si1—F11i90.46 (8)N21—C28—C29116.53 (18)
F12i—Si1—F11i89.54 (8)N21—C28—H28A108.2
F12—Si1—F1189.54 (8)C29—C28—H28A108.2
F12i—Si1—F1190.46 (8)N21—C28—H28B108.2
F11i—Si1—F11180.0C29—C28—H28B108.2
F12—Si1—F1390.56 (7)H28A—C28—H28B107.3
F12i—Si1—F1389.44 (7)O22—C29—O21125.7 (2)
F11i—Si1—F1389.45 (6)O22—C29—C28125.1 (2)
F11—Si1—F1390.55 (6)O21—C29—C28109.19 (19)
F12—Si1—F13i89.44 (7)N21—C27—H27A109.5
F12i—Si1—F13i90.56 (7)N21—C27—H27B109.5
F11i—Si1—F13i90.55 (6)H27A—C27—H27B109.5
F11—Si1—F13i89.45 (6)N21—C27—H27C109.5
F13—Si1—F13i180.0H27A—C27—H27C109.5
F22B—Si2—F24A149.3 (3)H27B—C27—H27C109.5
F22B—Si2—F23B96.4 (3)C33—C32—N31112.05 (17)
F24A—Si2—F23B111.3 (3)C33—C32—H32A109.2
F22B—Si2—F25A58.7 (2)N31—C32—H32A109.2
F24A—Si2—F25A93.3 (3)C33—C32—H32B109.2
F23B—Si2—F25A155.1 (3)N31—C32—H32B109.2
F22B—Si2—F23A115.6 (3)H32A—C32—H32B107.9
F24A—Si2—F23A91.9 (3)C34—C33—C32111.2 (2)
F25A—Si2—F23A174.2 (3)C34—C33—H33A109.4
F22B—Si2—F2195.56 (14)C32—C33—H33A109.4
F24A—Si2—F2196.74 (19)C34—C33—H33B109.4
F23B—Si2—F2191.2 (3)C32—C33—H33B109.4
F25A—Si2—F2189.70 (14)H33A—C33—H33B108.0
F23A—Si2—F2192.4 (3)C33—C34—C35110.9 (2)
F22B—Si2—F2685.08 (15)C33—C34—H34A109.5
F24A—Si2—F2682.75 (19)C35—C34—H34A109.5
F23B—Si2—F2688.6 (3)C33—C34—H34B109.5
F25A—Si2—F2690.75 (14)C35—C34—H34B109.5
F23A—Si2—F2687.2 (3)H34A—C34—H34B108.1
F21—Si2—F26179.34 (9)C36—C35—C34111.20 (19)
F22B—Si2—F25B90.1 (2)C36—C35—H35A109.4
F24A—Si2—F25B62.7 (2)C34—C35—H35A109.4
F23B—Si2—F25B173.4 (3)C36—C35—H35B109.4
F23A—Si2—F25B154.2 (3)C34—C35—H35B109.4
F21—Si2—F25B86.85 (13)H35A—C35—H35B108.0
F26—Si2—F25B93.29 (14)N31—C36—C35112.21 (19)
F24A—Si2—F22A177.2 (2)N31—C36—H36A109.2
F23B—Si2—F22A66.9 (3)C35—C36—H36A109.2
F25A—Si2—F22A88.3 (2)N31—C36—H36B109.2
F23A—Si2—F22A86.4 (3)C35—C36—H36B109.2
F21—Si2—F22A85.52 (14)H36A—C36—H36B107.9
F26—Si2—F22A94.97 (15)N31—C38—C39117.86 (17)
F25B—Si2—F22A119.2 (2)N31—C38—H38A107.8
F22B—Si2—F24B175.3 (2)C39—C38—H38A107.8
F23B—Si2—F24B88.3 (3)N31—C38—H38B107.8
F25A—Si2—F24B116.6 (2)C39—C38—H38B107.8
F23A—Si2—F24B69.1 (3)H38A—C38—H38B107.2
F21—Si2—F24B83.61 (16)O32—C39—O31125.4 (2)
F26—Si2—F24B95.76 (16)O32—C39—C38123.93 (19)
F25B—Si2—F24B85.2 (2)O31—C39—C38110.68 (18)
F22A—Si2—F24B152.7 (2)N31—C37—H37A109.5
C29—O21—H21109 (2)N31—C37—H37B109.5
C39—O31—H41113.1 (15)H37A—C37—H37B109.5
C49—O41—H41114.3 (16)N31—C37—H37C109.5
C18—N11—C17106.23 (19)H37A—C37—H37C109.5
C18—N11—C16111.04 (19)H37B—C37—H37C109.5
C17—N11—C16109.3 (2)C43—C42—N41112.50 (18)
C18—N11—C12110.72 (19)C43—C42—H42A109.1
C17—N11—C12109.0 (2)N41—C42—H42A109.1
C16—N11—C12110.4 (2)C43—C42—H42B109.1
C27—N21—C28106.09 (16)N41—C42—H42B109.1
C27—N21—C26110.32 (16)H42A—C42—H42B107.8
C28—N21—C26109.18 (16)C42—C43—C44110.90 (19)
C27—N21—C22109.15 (16)C42—C43—H43A109.5
C28—N21—C22110.40 (16)C44—C43—H43A109.5
C26—N21—C22111.57 (16)C42—C43—H43B109.5
C38—N31—C37105.94 (16)C44—C43—H43B109.5
C38—N31—C36110.52 (17)H43A—C43—H43B108.0
C37—N31—C36109.71 (16)C45—C44—C43109.84 (18)
C38—N31—C32109.91 (15)C45—C44—H44A109.7
C37—N31—C32109.99 (17)C43—C44—H44A109.7
C36—N31—C32110.66 (16)C45—C44—H44B109.7
C48—N41—C47110.62 (16)C43—C44—H44B109.7
C48—N41—C46108.75 (16)H44A—C44—H44B108.2
C47—N41—C46112.61 (17)C46—C45—C44110.81 (19)
C48—N41—C42106.21 (16)C46—C45—H45A109.5
C47—N41—C42109.27 (17)C44—C45—H45A109.5
C46—N41—C42109.17 (16)C46—C45—H45B109.5
C57—N51—C58108.8 (2)C44—C45—H45B109.5
C57—N51—C52108.9 (2)H45A—C45—H45B108.1
C58—N51—C52114.42 (19)N41—C46—C45113.15 (18)
C57—N51—C56108.0 (2)N41—C46—H46A108.9
C58—N51—C56107.82 (18)C45—C46—H46A108.9
C52—N51—C56108.8 (2)N41—C46—H46B108.9
C68B—N61—C67101.4 (3)C45—C46—H46B108.9
C68B—N61—C66118.8 (3)H46A—C46—H46B107.8
C67—N61—C66111.67 (18)N41—C48—C49116.04 (18)
C68B—N61—C62104.7 (4)N41—C48—H48A108.3
C67—N61—C62110.03 (19)C49—C48—H48A108.3
C66—N61—C62109.74 (18)N41—C48—H48B108.3
C67—N61—C68A118.1 (3)C49—C48—H48B108.3
C66—N61—C68A101.2 (3)H48A—C48—H48B107.4
C62—N61—C68A105.5 (4)O42—C49—O41124.9 (2)
C13—C12—N11112.6 (2)O42—C49—C48124.3 (2)
C13—C12—H12A109.1O41—C49—C48110.84 (19)
N11—C12—H12A109.1N41—C47—H47A109.5
C13—C12—H12B109.1N41—C47—H47B109.5
N11—C12—H12B109.1H47A—C47—H47B109.5
H12A—C12—H12B107.8N41—C47—H47C109.5
C14B—C13—C14A100.9 (4)H47A—C47—H47C109.5
C14B—C13—C12111.5 (4)H47B—C47—H47C109.5
C14A—C13—C12111.7 (3)C53—C52—N51113.9 (2)
C14A—C13—H13A109.3C53—C52—H52A108.8
C12—C13—H13A109.3N51—C52—H52A108.8
C14B—C13—H13B114.0C53—C52—H52B108.8
C14A—C13—H13B109.3N51—C52—H52B108.8
C12—C13—H13B109.3H52A—C52—H52B107.7
H13A—C13—H13B107.9C52—C53—C54111.7 (3)
C14B—C13—H13C109.2C52—C53—H53A109.3
C14A—C13—H13C114.0C54—C53—H53A109.3
C12—C13—H13C109.3C52—C53—H53B109.3
H13A—C13—H13C102.8C54—C53—H53B109.3
C14B—C13—H13D109.4H53A—C53—H53B107.9
C12—C13—H13D109.4C53—C54—C55107.4 (3)
H13A—C13—H13D117.7C53—C54—H54A110.2
H13B—C13—H13D102.9C55—C54—H54A110.2
H13C—C13—H13D108.0C53—C54—H54B110.2
C13—C14A—C15A112.3 (4)C55—C54—H54B110.2
C15A—C14A—H13D121.1H54A—C54—H54B108.5
C13—C14A—H14A109.1C56—C55—C54110.7 (3)
C15A—C14A—H14A109.1C56—C55—H55A109.5
H13D—C14A—H14A93.5C54—C55—H55A109.5
C13—C14A—H14B109.1C56—C55—H55B109.5
C15A—C14A—H14B109.1C54—C55—H55B109.5
H13D—C14A—H14B114.3H55A—C55—H55B108.1
H14A—C14A—H14B107.9C55—C56—N51113.4 (2)
C14A—C15A—C16112.6 (4)C55—C56—H56A108.9
C14A—C15A—H15A109.1N51—C56—H56A108.9
C16—C15A—H15A109.1C55—C56—H56B108.9
C14A—C15A—H15B109.1N51—C56—H56B108.9
C16—C15A—H15B109.1H56A—C56—H56B107.7
H15A—C15A—H15B107.8N51—C58—C59117.63 (18)
C13—C14B—C15B107.3 (4)N51—C58—H58A107.9
C13—C14B—H14C110.2C59—C58—H58A107.9
C15B—C14B—H14C110.2N51—C58—H58B107.9
C13—C14B—H14D110.2C59—C58—H58B107.9
C15B—C14B—H14D110.2H58A—C58—H58B107.2
H14C—C14B—H14D108.5O52—C59—O51125.4 (2)
C14B—C15B—C17119.4 (4)O52—C59—C58115.5 (2)
C14B—C15B—H15C107.5O51—C59—C58119.0 (2)
C17—C15B—H15C107.5N51—C57—H57A109.5
C14B—C15B—H15D107.5N51—C57—H57B109.5
C17—C15B—H15D107.5H57A—C57—H57B109.5
H15C—C15B—H15D107.0N51—C57—H57C109.5
N11—C16—C15A107.0 (3)H57A—C57—H57C109.5
N11—C16—H16A110.3H57B—C57—H57C109.5
C15A—C16—H16A110.3C63—C62—N61112.61 (19)
N11—C16—H16B110.3C63—C62—H62A109.1
C15A—C16—H16B110.3N61—C62—H62A109.1
H16A—C16—H16B108.6C63—C62—H62B109.1
N11—C16—H17E109.5N61—C62—H62B109.1
C15A—C16—H17E109.5H62A—C62—H62B107.8
H16A—C16—H17E110.2C62—C63—C64111.1 (2)
N11—C16—H17F109.5C62—C63—H63A109.4
H16A—C16—H17F107.9C64—C63—H63A109.4
H16B—C16—H17F110.2C62—C63—H63B109.4
H17E—C16—H17F109.5C64—C63—H63B109.4
N11—C16—H17G109.5H63A—C63—H63B108.0
C15A—C16—H17G111.9C63—C64—C65108.2 (2)
H16B—C16—H17G107.9C63—C64—H64A110.1
H17E—C16—H17G109.5C65—C64—H64A110.1
H17F—C16—H17G109.5C63—C64—H64B110.1
N11—C18—C19118.2 (2)C65—C64—H64B110.1
N11—C18—H18A107.8H64A—C64—H64B108.4
C19—C18—H18A107.8C66—C65—C64111.9 (2)
N11—C18—H18B107.8C66—C65—H65A109.2
C19—C18—H18B107.8C64—C65—H65A109.2
H18A—C18—H18B107.1C66—C65—H65B109.2
O12—C19—O11125.5 (2)C64—C65—H65B109.2
O12—C19—C18124.3 (2)H65A—C65—H65B107.9
O11—C19—C18110.2 (2)C65—C66—N61112.64 (19)
N11—C17—C15B104.5 (3)C65—C66—H66A109.1
N11—C17—H17A109.5N61—C66—H66A109.1
C15B—C17—H17A115.4C65—C66—H66B109.1
N11—C17—H17B109.5N61—C66—H66B109.1
H17A—C17—H17B109.5H66A—C66—H66B107.8
N11—C17—H17C109.5N61—C67—H67A109.5
C15B—C17—H17C108.3N61—C67—H67B109.5
H17A—C17—H17C109.5H67A—C67—H67B109.5
H17B—C17—H17C109.5N61—C67—H67C109.5
N11—C17—H16C110.8H67A—C67—H67C109.5
C15B—C17—H16C110.8H67B—C67—H67C109.5
H17A—C17—H16C105.8C69A—C68A—N61114.6 (7)
H17B—C17—H16C111.7C69A—C68A—H68A108.6
N11—C17—H16D110.8N61—C68A—H68A108.6
C15B—C17—H16D110.8C69A—C68A—H68B108.6
H17B—C17—H16D105.0N61—C68A—H68B108.6
H17C—C17—H16D112.5H68A—C68A—H68B107.6
H16C—C17—H16D108.9O62A—C69A—O61A122.8 (6)
C23—C22—N21112.73 (17)O62A—C69A—C68A129.1 (7)
C23—C22—H22A109.0O61A—C69A—C68A108.0 (5)
N21—C22—H22A109.0N61—C68B—C69B117.0 (7)
C23—C22—H22B109.0N61—C68B—H68C108.0
N21—C22—H22B109.0C69B—C68B—H68C108.0
H22A—C22—H22B107.8N61—C68B—H68D108.0
C22—C23—C24111.73 (18)C69B—C68B—H68D108.0
C22—C23—H23A109.3H68C—C68B—H68D107.3
C24—C23—H23A109.3O62B—C69B—O61B128.1 (6)
C22—C23—H23B109.3O62B—C69B—C68B120.3 (7)
C24—C23—H23B109.3O61B—C69B—C68B111.5 (6)
H23A—C23—H23B107.9C69B—O61B—H61115 (3)
C23—C24—C25109.96 (18)H1A—O1—H1B110 (4)
C23—C24—H24A109.7H1B—O1—H1A110 (4)
C25—C24—H24A109.7H1A—O1—H1B110 (4)
C23—C24—H24B109.7H1A—O1—H1B110 (4)
C25—C24—H24B109.7H2C—O2—H2A104 (6)
H24A—C24—H24B108.2H2C—O2—H2B122 (7)
C26—C25—C24110.62 (19)H2A—O2—H2B119 (6)
C26—C25—H25A109.5H2C—O2—H2A104 (6)
C24—C25—H25A109.5H2B—O2—H2A119 (6)
C26—C25—H25B109.5H2C—O2—H2B122 (7)
C24—C25—H25B109.5H2A—O2—H2B119 (6)
H25A—C25—H25B108.1H2A—O2—H2B119 (6)
C25—C26—N21113.10 (17)H2A—O2—H2C104 (6)
C25—C26—H26A109.0H2B—O2—H2C122 (7)
N21—C26—H26A109.0H2A—O2—H2C104 (6)
C25—C26—H26B109.0H2B—O2—H2C122 (7)
N21—C26—H26B109.0
C18—N11—C12—C13178.2 (2)C48—N41—C42—C43171.44 (17)
C17—N11—C12—C1361.7 (3)C47—N41—C42—C4369.2 (2)
C16—N11—C12—C1358.4 (3)C46—N41—C42—C4354.3 (2)
N11—C12—C13—C14B59.2 (4)N41—C42—C43—C4457.0 (2)
N11—C12—C13—C14A52.9 (4)C42—C43—C44—C4556.9 (2)
C14B—C13—C14A—C15A68.0 (5)C43—C44—C45—C4656.3 (2)
C12—C13—C14A—C15A50.5 (5)C48—N41—C46—C45169.64 (17)
C13—C14A—C15A—C1654.7 (6)C47—N41—C46—C4567.4 (2)
C14A—C13—C14B—C15B67.5 (5)C42—N41—C46—C4554.2 (2)
C12—C13—C14B—C15B51.2 (5)C44—C45—C46—N4156.5 (2)
C13—C14B—C15B—C1755.1 (7)C47—N41—C48—C4968.7 (2)
C18—N11—C16—C15A178.0 (3)C46—N41—C48—C4955.5 (2)
C17—N11—C16—C15A61.1 (3)C42—N41—C48—C49172.87 (18)
C12—N11—C16—C15A58.8 (3)N41—C48—C49—O4222.9 (3)
C14A—C15A—C16—N1157.9 (5)N41—C48—C49—O41158.65 (18)
C17—N11—C18—C19177.4 (2)C57—N51—C52—C53170.6 (3)
C16—N11—C18—C1963.9 (3)C58—N51—C52—C5367.4 (3)
C12—N11—C18—C1959.2 (3)C56—N51—C52—C5353.2 (3)
N11—C18—C19—O125.5 (4)N51—C52—C53—C5456.8 (4)
N11—C18—C19—O11175.3 (2)C52—C53—C54—C5556.5 (5)
C18—N11—C17—C15B175.4 (3)C53—C54—C55—C5657.3 (5)
C16—N11—C17—C15B64.7 (3)C54—C55—C56—N5158.7 (4)
C12—N11—C17—C15B56.1 (3)C57—N51—C56—C55172.3 (3)
C14B—C15B—C17—N1157.4 (5)C58—N51—C56—C5570.2 (3)
C27—N21—C22—C2371.9 (2)C52—N51—C56—C5554.3 (3)
C28—N21—C22—C23171.84 (17)C57—N51—C58—C5957.9 (3)
C26—N21—C22—C2350.3 (2)C52—N51—C58—C5964.1 (3)
N21—C22—C23—C2453.4 (2)C56—N51—C58—C59174.7 (2)
C22—C23—C24—C2556.4 (2)N51—C58—C59—O52159.8 (2)
C23—C24—C25—C2657.3 (2)N51—C58—C59—O5123.4 (3)
C24—C25—C26—N2155.9 (2)C68B—N61—C62—C63177.6 (3)
C27—N21—C26—C2569.6 (2)C67—N61—C62—C6369.4 (2)
C28—N21—C26—C25174.20 (18)C66—N61—C62—C6353.9 (2)
C22—N21—C26—C2551.9 (2)C68A—N61—C62—C63162.2 (3)
C27—N21—C28—C29177.07 (18)N61—C62—C63—C6458.4 (3)
C26—N21—C28—C2958.2 (2)C62—C63—C64—C6558.0 (3)
C22—N21—C28—C2964.8 (2)C63—C64—C65—C6656.9 (3)
N21—C28—C29—O2221.0 (3)C64—C65—C66—N6155.6 (3)
N21—C28—C29—O21161.02 (18)C68B—N61—C66—C65172.6 (5)
C38—N31—C32—C33176.84 (19)C67—N61—C66—C6570.0 (3)
C37—N31—C32—C3366.9 (2)C62—N61—C66—C6552.3 (2)
C36—N31—C32—C3354.5 (2)C68A—N61—C66—C65163.4 (4)
N31—C32—C33—C3455.9 (3)C68B—N61—C68A—C69A95 (2)
C32—C33—C34—C3555.8 (3)C67—N61—C68A—C69A62.3 (6)
C33—C34—C35—C3655.3 (3)C66—N61—C68A—C69A59.9 (6)
C38—N31—C36—C35176.05 (18)C62—N61—C68A—C69A174.3 (5)
C37—N31—C36—C3567.5 (2)N61—C68A—C69A—O62A10.1 (10)
C32—N31—C36—C3554.1 (2)N61—C68A—C69A—O61A168.4 (5)
C34—C35—C36—N3154.9 (3)C67—N61—C68B—C69B64.5 (5)
C37—N31—C38—C39175.09 (18)C66—N61—C68B—C69B58.2 (6)
C36—N31—C38—C3966.1 (2)C62—N61—C68B—C69B178.9 (4)
C32—N31—C38—C3956.3 (2)C68A—N61—C68B—C69B86 (2)
N31—C38—C39—O329.4 (3)N61—C68B—C69B—O62B6.2 (8)
N31—C38—C39—O31171.37 (18)N61—C68B—C69B—O61B172.1 (4)
Symmetry code: (i) x, y+2, z.
 

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