Supporting information
Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536807022209/ci2372sup1.cif | |
Structure factor file (CIF format) https://doi.org/10.1107/S1600536807022209/ci2372Isup2.hkl |
CCDC reference: 650671
Key indicators
- Single-crystal X-ray study
- T = 140 K
- Mean (C-C) = 0.008 Å
- R factor = 0.035
- wR factor = 0.041
- Data-to-parameter ratio = 13.1
checkCIF/PLATON results
No syntax errors found
Alert level A PLAT027_ALERT_3_A _diffrn_reflns_theta_full (too) Low ............ 24.72 Deg.
Author Response: Due to the crystal quality diffraction was only observed out to \Q*max*= 24.72 \% with 0.95 data completeness, but the data was virtually complete up to \Q = 22 \% . |
Alert level B PLAT029_ALERT_3_B _diffrn_measured_fraction_theta_full Low ....... 0.95 PLAT413_ALERT_2_B Short Inter XH3 .. XHn H17B .. H17B .. 2.03 Ang.
Alert level C REFLT03_ALERT_3_C Reflection count < 95% complete From the CIF: _diffrn_reflns_theta_max 24.72 From the CIF: _diffrn_reflns_theta_full 24.72 From the CIF: _reflns_number_total 4860 TEST2: Reflns within _diffrn_reflns_theta_max Count of symmetry unique reflns 5134 Completeness (_total/calc) 94.66% THETM01_ALERT_3_C The value of sine(theta_max)/wavelength is less than 0.590 Calculated sin(theta_max)/wavelength = 0.5884 PLAT022_ALERT_3_C Ratio Unique / Expected Reflections too Low .... 0.95 PLAT023_ALERT_3_C Resolution (too) Low [sin(th)/Lambda < 0.6]..... 24.72 Deg. PLAT042_ALERT_1_C Calc. and Rep. MoietyFormula Strings Differ .... ? PLAT213_ALERT_2_C Atom C2 has ADP max/min Ratio ............. 3.40 prola PLAT380_ALERT_4_C Check Incorrectly? Oriented X(sp2)-Methyl Moiety C12 PLAT380_ALERT_4_C Check Incorrectly? Oriented X(sp2)-Methyl Moiety C15
Alert level G FORMU01_ALERT_1_G There is a discrepancy between the atom counts in the _chemical_formula_sum and _chemical_formula_moiety. This is usually due to the moiety formula being in the wrong format. Atom count from _chemical_formula_sum: C31 H38 Ce1 F3 N2 O3 S1 Atom count from _chemical_formula_moiety: PLAT794_ALERT_5_G Check Predicted Bond Valency for Ce1 (3) 0.26
1 ALERT level A = In general: serious problem 2 ALERT level B = Potentially serious problem 8 ALERT level C = Check and explain 2 ALERT level G = General alerts; check 2 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 2 ALERT type 2 Indicator that the structure model may be wrong or deficient 6 ALERT type 3 Indicator that the structure quality may be low 2 ALERT type 4 Improvement, methodology, query or suggestion 1 ALERT type 5 Informative message, check
(η5-C5Me5)2Ce(OTf) (1.4 g, 2.4 mmol) and bipy (0.41 g, 2.6 mmol) were mixed in pentane (50 ml) with stirring. After stirring the solution overnight, the resulting yellow-red solution was then filtered and the filtrate was taken to dryness. The product is insoluble in pentane and toluene, and THF displaces the bipy. The product was crystallized by layering pentane onto a concentrated dichloromethane solution and then recrystallized in a similar manner, yielding red crystals (yield 0.58 g, 33%; m.p.: 483–485 K). Analysis calculated for C31H38CeF3N2O3S: C 52.02, H 5.35, N 3.91; found: C 52.03, H 5.37, N 3.91. The crystal was handled under nitrogen atmosphere, mounted on a glass fiber with Paratone-N oil and cooled to 140 (2) K for data collection.
H atoms were placed in calculated positions, with C—H = 0.95–0.96 Å and Uiso(H) = 1.2Ueq(C).
In the title compound, (η5-cp*)2Ce(2,2-bipyridine)(OTf), [Cp* is pentamethylcyclopentadienyl and OTf is trifluoromethanesulfonate], the Cp* rings are slightly staggered. Table 1 lists selected bond lengths and angles. The cyclopentadienyl ligands are represented by Cg1 and Cg2, where Cg1 and Cg2 are the centroids of the C1—C5 and C6—C10 rings, respectively. The Ce1—Cg1 and Ce1—Cg2 distances are similar to those observed in (η5-Cp*)2Ce(CH3CN)2 (2.53 Å; Hazin et al., 1988). The two pyridine rings of the bipyridine ligand are not coplanar. The N1—C25—C26—N2 torsion angle of -8.2 (7)° is not uncommon for neutral bipyridine bound to a lanthanide (Schultz et al., 2002). The trifluoromethanesulfonate anion is bound inner-sphere.
For related literature, see: Hazin et al. (1988); Schultz et al. (2002).
Data collection: SMART (Bruker, 1999); cell refinement: SAINT (Bruker, 2002); data reduction: SAINT and XPREP (Bruker, 2001); program(s) used to solve structure: SIR97 (Altomare et al., 1999); program(s) used to refine structure: TEXSAN (Molecular Structure Corporation, 1998); molecular graphics: TEXSAN; software used to prepare material for publication: TEXSAN.
Fig. 1. The molecular structure of the title compound. Displacement ellipsoids drawn at the 50% probability level. Hydrogen atoms have been omitted for clarity. |
[Ce(CF3O3S)(C10H15)2(C10H8N2)] | F(000) = 1452.00 |
Mr = 715.83 | Dx = 1.576 Mg m−3 |
Monoclinic, P21/n | Melting point = 483–485 K |
Hall symbol: -P 2yn | Mo Kα radiation, λ = 0.7107 Å |
a = 12.162 (1) Å | Cell parameters from 4314 reflections |
b = 15.377 (2) Å | θ = 2.5–24.7° |
c = 16.132 (1) Å | µ = 1.63 mm−1 |
β = 90.938 (2)° | T = 140 K |
V = 3016.6 (5) Å3 | Rectangular block, dark brown |
Z = 4 | 0.21 × 0.11 × 0.10 mm |
Bruker SMART 1000 CCD area-detector diffractometer | 3297 reflections with F2 > 3σ(F2) |
ω scans | Rint = 0.042 |
Absorption correction: multi-scan (SADABS; Bruker, 2003; Blessing, 1995) | θmax = 24.7° |
Tmin = 0.705, Tmax = 0.850 | h = 0→14 |
13359 measured reflections | k = 0→17 |
4860 independent reflections | l = −18→18 |
Refinement on F | H-atom parameters constrained |
R[F2 > 2σ(F2)] = 0.035 | w = 1/[σ2(Fo) + 0.00022|Fo|2] |
wR(F2) = 0.041 | (Δ/σ)max = 0.0004 |
S = 1.38 | Δρmax = 0.72 e Å−3 |
4860 reflections | Δρmin = −1.12 e Å−3 |
370 parameters |
[Ce(CF3O3S)(C10H15)2(C10H8N2)] | V = 3016.6 (5) Å3 |
Mr = 715.83 | Z = 4 |
Monoclinic, P21/n | Mo Kα radiation |
a = 12.162 (1) Å | µ = 1.63 mm−1 |
b = 15.377 (2) Å | T = 140 K |
c = 16.132 (1) Å | 0.21 × 0.11 × 0.10 mm |
β = 90.938 (2)° |
Bruker SMART 1000 CCD area-detector diffractometer | 4860 independent reflections |
Absorption correction: multi-scan (SADABS; Bruker, 2003; Blessing, 1995) | 3297 reflections with F2 > 3σ(F2) |
Tmin = 0.705, Tmax = 0.850 | Rint = 0.042 |
13359 measured reflections |
R[F2 > 2σ(F2)] = 0.035 | 370 parameters |
wR(F2) = 0.041 | H-atom parameters constrained |
S = 1.38 | Δρmax = 0.72 e Å−3 |
4860 reflections | Δρmin = −1.12 e Å−3 |
Geometry. no |
Refinement. Refinement using reflections with F2 > 3.0 σ(F2). The weighted R-factor (wR), goodness of fit (S) and R-factor (gt) are based on F, with F set to zero for negative F. The threshold expression of F2 > 3.0 σ(F2) is used only for calculating R-factor (gt). |
x | y | z | Uiso*/Ueq | ||
Ce1 | 0.23757 (2) | 0.24695 (2) | 0.02756 (2) | 0.01241 (8) | |
S1 | 0.1044 (1) | 0.14345 (9) | −0.18477 (8) | 0.0167 (4) | |
F1 | 0.1436 (3) | −0.0242 (2) | −0.1591 (2) | 0.031 (1) | |
F2 | 0.1205 (3) | 0.0124 (2) | −0.2862 (2) | 0.035 (1) | |
F3 | 0.2719 (3) | 0.0429 (2) | −0.2222 (2) | 0.030 (1) | |
O1 | 0.1646 (3) | 0.1686 (2) | −0.1088 (2) | 0.016 (1) | |
O2 | 0.1286 (3) | 0.1959 (2) | −0.2561 (2) | 0.024 (1) | |
O3 | −0.0092 (3) | 0.1232 (2) | −0.1720 (2) | 0.024 (1) | |
N1 | 0.1725 (3) | 0.3264 (3) | 0.1606 (3) | 0.016 (1) | |
N2 | 0.0216 (4) | 0.2675 (3) | 0.0503 (3) | 0.020 (1) | |
C1 | 0.4088 (4) | 0.3454 (4) | −0.0422 (3) | 0.020 (2) | |
C2 | 0.3691 (5) | 0.3996 (3) | 0.0208 (3) | 0.021 (2) | |
C3 | 0.2612 (5) | 0.4267 (3) | −0.0013 (4) | 0.019 (2) | |
C4 | 0.2343 (5) | 0.3885 (4) | −0.0787 (3) | 0.020 (2) | |
C5 | 0.3260 (5) | 0.3388 (3) | −0.1045 (3) | 0.019 (2) | |
C6 | 0.3959 (4) | 0.1369 (3) | 0.1037 (3) | 0.016 (2) | |
C7 | 0.3376 (5) | 0.0891 (3) | 0.0413 (3) | 0.016 (2) | |
C8 | 0.2291 (5) | 0.0745 (3) | 0.0703 (3) | 0.017 (2) | |
C9 | 0.2203 (4) | 0.1134 (3) | 0.1498 (3) | 0.017 (2) | |
C10 | 0.3243 (5) | 0.1501 (3) | 0.1702 (3) | 0.017 (2) | |
C11 | 0.5252 (5) | 0.3135 (4) | −0.0518 (4) | 0.035 (2) | |
C12 | 0.4391 (6) | 0.4341 (4) | 0.0920 (4) | 0.036 (2) | |
C13 | 0.1903 (6) | 0.4916 (4) | 0.0417 (4) | 0.037 (2) | |
C14 | 0.1287 (5) | 0.4018 (4) | −0.1287 (4) | 0.030 (2) | |
C15 | 0.3436 (5) | 0.2970 (4) | −0.1873 (4) | 0.027 (2) | |
C16 | 0.5164 (5) | 0.1562 (4) | 0.1060 (4) | 0.026 (2) | |
C17 | 0.3811 (5) | 0.0626 (4) | −0.0411 (4) | 0.026 (2) | |
C18 | 0.1396 (5) | 0.0212 (4) | 0.0293 (4) | 0.029 (2) | |
C19 | 0.1235 (5) | 0.1100 (4) | 0.2046 (4) | 0.029 (2) | |
C20 | 0.3593 (5) | 0.1777 (4) | 0.2566 (3) | 0.025 (2) | |
C21 | 0.2497 (4) | 0.3563 (3) | 0.2142 (3) | 0.018 (2) | |
C22 | 0.2264 (5) | 0.4076 (4) | 0.2821 (3) | 0.022 (2) | |
C23 | 0.1198 (5) | 0.4304 (4) | 0.2964 (3) | 0.025 (2) | |
C24 | 0.0375 (5) | 0.3989 (4) | 0.2431 (3) | 0.022 (2) | |
C25 | 0.0667 (4) | 0.3470 (3) | 0.1758 (3) | 0.017 (2) | |
C26 | −0.0168 (4) | 0.3092 (3) | 0.1180 (3) | 0.015 (2) | |
C27 | −0.1290 (5) | 0.3157 (4) | 0.1323 (3) | 0.023 (2) | |
C28 | −0.2033 (5) | 0.2773 (4) | 0.0781 (4) | 0.024 (2) | |
C29 | −0.1645 (5) | 0.2348 (4) | 0.0096 (4) | 0.030 (2) | |
C30 | −0.0525 (5) | 0.2314 (4) | −0.0017 (4) | 0.028 (2) | |
C31 | 0.1636 (5) | 0.0382 (4) | −0.2135 (3) | 0.022 (2) | |
H11A | 0.5248 | 0.2581 | −0.0775 | 0.0416* | |
H11B | 0.5602 | 0.3097 | 0.0011 | 0.0416* | |
H11C | 0.5646 | 0.3536 | −0.0854 | 0.0416* | |
H12A | 0.4683 | 0.3867 | 0.1231 | 0.0447* | |
H12B | 0.4978 | 0.4677 | 0.0707 | 0.0447* | |
H12C | 0.3953 | 0.4693 | 0.1267 | 0.0447* | |
H13A | 0.1223 | 0.4652 | 0.0553 | 0.0452* | |
H13B | 0.2266 | 0.5107 | 0.0911 | 0.0452* | |
H13C | 0.1771 | 0.5398 | 0.0063 | 0.0452* | |
H14A | 0.0682 | 0.3823 | −0.0972 | 0.0358* | |
H14B | 0.1203 | 0.4615 | −0.1414 | 0.0358* | |
H14C | 0.1323 | 0.3690 | −0.1786 | 0.0358* | |
H15A | 0.3637 | 0.2379 | −0.1793 | 0.0331* | |
H15B | 0.2770 | 0.2997 | −0.2192 | 0.0331* | |
H15C | 0.3999 | 0.3268 | −0.2154 | 0.0331* | |
H16A | 0.5528 | 0.1159 | 0.1414 | 0.0316* | |
H16B | 0.5447 | 0.1515 | 0.0515 | 0.0316* | |
H16C | 0.5279 | 0.2136 | 0.1261 | 0.0316* | |
H17A | 0.4183 | 0.1104 | −0.0652 | 0.0310* | |
H17B | 0.4313 | 0.0157 | −0.0335 | 0.0310* | |
H17C | 0.3221 | 0.0449 | −0.0761 | 0.0310* | |
H18A | 0.1716 | −0.0273 | 0.0026 | 0.0351* | |
H18B | 0.1014 | 0.0560 | −0.0104 | 0.0351* | |
H18C | 0.0899 | 0.0017 | 0.0701 | 0.0351* | |
H19A | 0.1310 | 0.0645 | 0.2448 | 0.0339* | |
H19B | 0.0571 | 0.0999 | 0.1732 | 0.0339* | |
H19C | 0.1150 | 0.1639 | 0.2340 | 0.0339* | |
H20A | 0.4236 | 0.2126 | 0.2535 | 0.0296* | |
H20B | 0.3020 | 0.2102 | 0.2809 | 0.0296* | |
H20C | 0.3746 | 0.1276 | 0.2892 | 0.0296* | |
H21 | 0.3239 | 0.3416 | 0.2049 | 0.0208* | |
H22 | 0.2844 | 0.4263 | 0.3185 | 0.0258* | |
H23 | 0.1022 | 0.4664 | 0.3427 | 0.0303* | |
H24 | −0.0376 | 0.4129 | 0.2525 | 0.0260* | |
H27 | −0.1542 | 0.3468 | 0.1792 | 0.0277* | |
H28 | −0.2797 | 0.2798 | 0.0880 | 0.0288* | |
H29 | −0.2132 | 0.2084 | −0.0296 | 0.0358* | |
H30 | −0.0262 | 0.2021 | −0.0491 | 0.0344* |
U11 | U22 | U33 | U12 | U13 | U23 | |
Ce1 | 0.0125 (2) | 0.0120 (2) | 0.0127 (2) | −0.0004 (2) | −0.0016 (1) | 0.0009 (2) |
S1 | 0.0177 (8) | 0.0176 (8) | 0.0146 (8) | 0.0002 (6) | −0.0032 (6) | −0.0003 (6) |
F1 | 0.041 (2) | 0.020 (2) | 0.031 (2) | −0.003 (2) | 0.002 (2) | 0.003 (2) |
F2 | 0.047 (2) | 0.032 (2) | 0.025 (2) | 0.012 (2) | −0.017 (2) | −0.014 (2) |
F3 | 0.018 (2) | 0.036 (2) | 0.036 (2) | 0.005 (2) | 0.005 (2) | −0.003 (2) |
O1 | 0.020 (2) | 0.016 (2) | 0.014 (2) | −0.001 (2) | −0.006 (2) | −0.002 (2) |
O2 | 0.030 (2) | 0.025 (2) | 0.017 (2) | −0.002 (2) | −0.002 (2) | 0.007 (2) |
O3 | 0.017 (2) | 0.030 (2) | 0.026 (2) | −0.003 (2) | −0.002 (2) | −0.005 (2) |
N1 | 0.015 (3) | 0.017 (3) | 0.018 (3) | −0.002 (2) | −0.000 (2) | 0.000 (2) |
N2 | 0.015 (3) | 0.024 (3) | 0.021 (3) | 0.002 (2) | 0.001 (2) | −0.006 (2) |
C1 | 0.020 (3) | 0.018 (3) | 0.022 (3) | −0.009 (2) | −0.003 (3) | 0.004 (3) |
C2 | 0.030 (4) | 0.015 (3) | 0.017 (3) | −0.016 (3) | −0.002 (3) | 0.006 (3) |
C3 | 0.030 (4) | 0.011 (3) | 0.017 (3) | 0.002 (3) | 0.002 (3) | 0.006 (2) |
C4 | 0.028 (4) | 0.017 (3) | 0.014 (3) | 0.001 (3) | −0.003 (3) | 0.011 (2) |
C5 | 0.029 (4) | 0.013 (3) | 0.016 (3) | −0.003 (2) | 0.004 (3) | 0.003 (2) |
C6 | 0.016 (3) | 0.016 (3) | 0.016 (3) | −0.004 (2) | −0.006 (2) | 0.006 (2) |
C7 | 0.023 (4) | 0.010 (3) | 0.016 (3) | 0.006 (2) | −0.001 (3) | 0.002 (2) |
C8 | 0.023 (3) | 0.010 (3) | 0.019 (3) | −0.001 (2) | −0.009 (3) | 0.006 (2) |
C9 | 0.017 (3) | 0.017 (3) | 0.017 (3) | −0.003 (2) | 0.001 (2) | 0.005 (3) |
C10 | 0.024 (3) | 0.008 (3) | 0.019 (3) | 0.002 (2) | −0.004 (3) | 0.001 (2) |
C11 | 0.021 (4) | 0.046 (4) | 0.036 (4) | −0.005 (3) | −0.004 (3) | 0.014 (3) |
C12 | 0.048 (5) | 0.035 (4) | 0.026 (4) | −0.026 (3) | −0.007 (3) | 0.007 (3) |
C13 | 0.058 (5) | 0.023 (4) | 0.030 (4) | 0.008 (3) | 0.008 (3) | 0.009 (3) |
C14 | 0.026 (4) | 0.033 (4) | 0.031 (4) | 0.003 (3) | −0.003 (3) | 0.017 (3) |
C15 | 0.027 (4) | 0.027 (4) | 0.028 (4) | −0.005 (3) | 0.006 (3) | −0.002 (3) |
C16 | 0.018 (3) | 0.027 (4) | 0.034 (4) | 0.006 (3) | −0.000 (3) | 0.001 (3) |
C17 | 0.026 (4) | 0.024 (3) | 0.026 (4) | 0.008 (3) | −0.007 (3) | −0.001 (3) |
C18 | 0.041 (4) | 0.019 (3) | 0.027 (4) | −0.018 (3) | −0.015 (3) | 0.007 (3) |
C19 | 0.029 (4) | 0.032 (4) | 0.025 (4) | −0.001 (3) | 0.001 (3) | 0.010 (3) |
C20 | 0.027 (4) | 0.024 (3) | 0.021 (3) | 0.002 (3) | −0.009 (3) | −0.001 (3) |
C21 | 0.020 (3) | 0.016 (3) | 0.018 (3) | −0.001 (3) | 0.002 (3) | 0.001 (3) |
C22 | 0.026 (4) | 0.020 (3) | 0.020 (3) | −0.008 (3) | −0.003 (3) | −0.003 (3) |
C23 | 0.032 (4) | 0.023 (3) | 0.019 (3) | 0.001 (3) | 0.004 (3) | −0.011 (3) |
C24 | 0.017 (3) | 0.025 (3) | 0.022 (3) | 0.004 (3) | 0.001 (3) | −0.004 (3) |
C25 | 0.018 (3) | 0.015 (3) | 0.016 (3) | 0.003 (2) | 0.001 (2) | 0.002 (2) |
C26 | 0.017 (3) | 0.016 (3) | 0.012 (3) | 0.000 (2) | 0.000 (2) | 0.001 (2) |
C27 | 0.025 (4) | 0.030 (3) | 0.014 (3) | 0.004 (3) | 0.003 (3) | 0.001 (3) |
C28 | 0.016 (3) | 0.030 (4) | 0.025 (4) | −0.003 (2) | 0.001 (3) | 0.001 (3) |
C29 | 0.020 (3) | 0.039 (4) | 0.031 (4) | −0.002 (3) | −0.006 (3) | −0.007 (3) |
C30 | 0.019 (3) | 0.040 (4) | 0.027 (4) | 0.000 (3) | 0.001 (3) | −0.014 (3) |
C31 | 0.028 (4) | 0.023 (3) | 0.014 (3) | −0.000 (3) | −0.003 (3) | 0.000 (3) |
Ce1—O1 | 2.649 (3) | C9—C19 | 1.485 (8) |
Ce1—N1 | 2.603 (4) | C9—Cg2 | 1.212 (6) |
Ce1—N2 | 2.677 (4) | C10—C20 | 1.511 (7) |
Ce1—C1 | 2.823 (5) | C10—Cg2 | 1.197 (5) |
Ce1—C2 | 2.843 (5) | C21—C22 | 1.383 (7) |
Ce1—C3 | 2.818 (5) | C22—C23 | 1.366 (8) |
Ce1—C4 | 2.771 (5) | C23—C24 | 1.396 (7) |
Ce1—C5 | 2.787 (5) | C24—C25 | 1.398 (7) |
Ce1—C6 | 2.829 (5) | C25—C26 | 1.485 (7) |
Ce1—C7 | 2.722 (5) | C26—C27 | 1.392 (8) |
Ce1—C8 | 2.742 (5) | C27—C28 | 1.381 (8) |
Ce1—C9 | 2.857 (5) | C28—C29 | 1.373 (9) |
Ce1—Cg1 | 2.5382 (3) | C29—C30 | 1.379 (8) |
Ce1—Cg2 | 2.5439 (3) | C11—H11A | 0.946 |
S1—O1 | 1.468 (4) | C11—H11B | 0.950 |
S1—O2 | 1.440 (4) | C11—H11C | 0.955 |
S1—O3 | 1.435 (4) | C12—H12A | 0.951 |
S1—C31 | 1.833 (6) | C12—H12B | 0.951 |
F1—C31 | 1.326 (6) | C12—H12C | 0.948 |
F2—C31 | 1.337 (6) | C13—H13A | 0.951 |
F3—C31 | 1.329 (7) | C13—H13B | 0.951 |
N1—C21 | 1.348 (6) | C13—H13C | 0.948 |
N1—C25 | 1.352 (7) | C14—H14A | 0.950 |
N2—C26 | 1.355 (7) | C14—H14B | 0.946 |
N2—C30 | 1.342 (7) | C14—H14C | 0.951 |
C1—C2 | 1.406 (8) | C15—H15A | 0.949 |
C1—C5 | 1.414 (7) | C15—H15B | 0.954 |
C1—C11 | 1.509 (8) | C15—H15C | 0.945 |
C1—Cg1 | 1.204 (6) | C16—H16A | 0.947 |
C2—C3 | 1.417 (8) | C16—H16B | 0.952 |
C2—C12 | 1.514 (8) | C16—H16C | 0.949 |
C2—Cg1 | 1.197 (5) | C17—H17A | 0.950 |
C3—C4 | 1.414 (8) | C17—H17B | 0.951 |
C3—C13 | 1.497 (8) | C17—H17C | 0.946 |
C3—Cg1 | 1.208 (6) | C18—H18A | 0.948 |
C4—C5 | 1.420 (8) | C18—H18B | 0.950 |
C4—C14 | 1.519 (8) | C18—H18C | 0.948 |
C4—Cg1 | 1.203 (5) | C19—H19A | 0.957 |
C5—C15 | 1.500 (8) | C19—H19B | 0.960 |
C5—Cg1 | 1.204 (5) | C19—H19C | 0.962 |
C6—C7 | 1.426 (7) | C20—H20A | 0.950 |
C6—C10 | 1.406 (7) | C20—H20B | 0.948 |
C6—C16 | 1.496 (7) | C20—H20C | 0.950 |
C6—Cg2 | 1.210 (5) | C21—H21 | 0.945 |
C7—C8 | 1.426 (8) | C22—H22 | 0.955 |
C7—C17 | 1.496 (8) | C23—H23 | 0.956 |
C7—Cg2 | 1.212 (6) | C24—H24 | 0.953 |
C8—C9 | 1.419 (8) | C27—H27 | 0.949 |
C8—C18 | 1.507 (7) | C28—H28 | 0.947 |
C8—Cg2 | 1.206 (5) | C29—H29 | 0.950 |
C9—C10 | 1.419 (7) | C30—H30 | 0.948 |
Ce1···O1 | 2.649 (3) | F2···Cg1iii | 3.536 (3) |
Ce1···N1 | 2.603 (4) | F3···C24iv | 3.406 (6) |
Ce1···N2 | 2.677 (4) | F3···C27iv | 3.431 (7) |
Ce1···C1 | 2.823 (5) | F3···C14iii | 3.471 (7) |
Ce1···C2 | 2.843 (5) | O2···C28iv | 3.418 (7) |
Ce1···C3 | 2.818 (5) | O2···C16ii | 3.447 (7) |
Ce1···C4 | 2.771 (5) | O2···C27iv | 3.483 (7) |
Ce1···C5 | 2.787 (5) | O3···C22ii | 3.322 (7) |
Ce1···C6 | 2.829 (5) | O3···C21ii | 3.448 (6) |
Ce1···C7 | 2.722 (5) | O3···C18i | 3.586 (7) |
Ce1···C8 | 2.742 (5) | C6···C23v | 3.568 (7) |
Ce1···C9 | 2.857 (5) | C8···C22v | 3.536 (8) |
Ce1···Cg1 | 2.5382 (3) | C8···C23v | 3.575 (8) |
Ce1···Cg2 | 2.5439 (3) | C9···C22v | 3.407 (7) |
F1···C19i | 3.571 (7) | C9···C23v | 3.520 (8) |
F2···C12ii | 3.043 (7) | C10···C23v | 3.486 (7) |
F2···C5iii | 3.271 (6) | C15···C27iv | 3.408 (8) |
F2···C15iii | 3.369 (7) | C18···C18i | 3.57 (1) |
F2···C4iii | 3.409 (6) | C23···Cg2vi | 3.340 (6) |
O1—Ce1—N1 | 142.7 (1) | C16—C6—Cg2 | 172.4 (5) |
O1—Ce1—N2 | 81.5 (1) | Ce1—C7—C6 | 79.3 (3) |
O1—Ce1—C1 | 98.7 (1) | Ce1—C7—C8 | 75.6 (3) |
O1—Ce1—C2 | 121.7 (1) | Ce1—C7—C17 | 109.6 (3) |
O1—Ce1—C3 | 110.0 (1) | Ce1—C7—Cg2 | 68.6 (2) |
O1—Ce1—C4 | 80.9 (1) | C6—C7—C8 | 107.5 (5) |
O1—Ce1—C5 | 74.0 (1) | C6—C7—C17 | 126.1 (5) |
O1—Ce1—C6 | 107.8 (1) | C6—C7—Cg2 | 53.9 (3) |
O1—Ce1—C7 | 78.8 (1) | C8—C7—C17 | 126.3 (5) |
O1—Ce1—C8 | 75.9 (1) | C8—C7—Cg2 | 53.7 (3) |
O1—Ce1—C9 | 102.6 (1) | C17—C7—Cg2 | 178.2 (5) |
O1—Ce1—Cg1 | 97.60 (8) | Ce1—C8—C7 | 74.1 (3) |
O1—Ce1—Cg2 | 98.37 (7) | Ce1—C8—C9 | 79.9 (3) |
N1—Ce1—N2 | 61.3 (1) | Ce1—C8—C18 | 116.5 (3) |
N1—Ce1—C1 | 108.3 (1) | Ce1—C8—Cg2 | 67.8 (2) |
N1—Ce1—C2 | 79.8 (2) | C7—C8—C9 | 108.3 (5) |
N1—Ce1—C3 | 73.1 (2) | C7—C8—C18 | 127.4 (5) |
N1—Ce1—C4 | 98.1 (1) | C7—C8—Cg2 | 54.0 (3) |
N1—Ce1—C5 | 121.3 (1) | C9—C8—C18 | 124.1 (5) |
N1—Ce1—C6 | 97.8 (1) | C9—C8—Cg2 | 54.2 (3) |
N1—Ce1—C7 | 119.5 (1) | C18—C8—Cg2 | 175.6 (5) |
N1—Ce1—C8 | 103.5 (2) | Ce1—C9—C8 | 70.9 (3) |
N1—Ce1—C9 | 75.0 (1) | Ce1—C9—C10 | 78.4 (3) |
N1—Ce1—Cg1 | 96.33 (9) | Ce1—C9—C19 | 120.3 (4) |
N1—Ce1—Cg2 | 93.39 (9) | Ce1—C9—Cg2 | 62.8 (2) |
N2—Ce1—C1 | 136.3 (1) | C8—C9—C10 | 107.3 (5) |
N2—Ce1—C2 | 117.5 (2) | C8—C9—C19 | 126.5 (5) |
N2—Ce1—C3 | 90.6 (1) | C8—C9—Cg2 | 53.9 (3) |
N2—Ce1—C4 | 89.3 (2) | C10—C9—C19 | 126.0 (5) |
N2—Ce1—C5 | 115.9 (2) | C10—C9—Cg2 | 53.4 (3) |
N2—Ce1—C6 | 132.3 (1) | C19—C9—Cg2 | 176.9 (5) |
N2—Ce1—C7 | 122.2 (2) | C6—C10—C9 | 109.0 (5) |
N2—Ce1—C8 | 92.2 (2) | C6—C10—C20 | 125.1 (5) |
N2—Ce1—C9 | 84.7 (1) | C6—C10—Cg2 | 54.7 (3) |
N2—Ce1—Cg1 | 111.10 (10) | C9—C10—C20 | 124.2 (5) |
N2—Ce1—Cg2 | 108.57 (10) | C9—C10—Cg2 | 54.4 (3) |
C1—Ce1—C2 | 28.7 (2) | C20—C10—Cg2 | 167.6 (5) |
C1—Ce1—C3 | 48.0 (2) | N1—C21—C22 | 123.6 (5) |
C1—Ce1—C4 | 48.3 (2) | C21—C22—C23 | 119.2 (5) |
C1—Ce1—C5 | 29.2 (1) | C22—C23—C24 | 118.7 (5) |
C1—Ce1—C6 | 89.6 (2) | C23—C24—C25 | 119.2 (5) |
C1—Ce1—C7 | 100.3 (2) | N1—C25—C24 | 122.0 (5) |
C1—Ce1—C8 | 130.5 (2) | N1—C25—C26 | 115.9 (5) |
C1—Ce1—C9 | 136.3 (2) | C24—C25—C26 | 122.1 (5) |
C1—Ce1—Cg1 | 25.2 (1) | N2—C26—C25 | 116.7 (5) |
C1—Ce1—Cg2 | 114.5 (1) | N2—C26—C27 | 121.3 (5) |
C2—Ce1—C3 | 29.0 (2) | C25—C26—C27 | 121.9 (5) |
C2—Ce1—C4 | 48.0 (2) | C26—C27—C28 | 119.8 (5) |
C2—Ce1—C5 | 47.8 (2) | C27—C28—C29 | 118.9 (6) |
C2—Ce1—C6 | 97.5 (2) | C28—C29—C30 | 118.5 (5) |
C2—Ce1—C7 | 119.2 (2) | N2—C30—C29 | 123.9 (5) |
C2—Ce1—C8 | 146.2 (2) | S1—C31—F1 | 113.2 (4) |
C2—Ce1—C9 | 131.9 (2) | S1—C31—F2 | 109.5 (4) |
C2—Ce1—Cg1 | 24.9 (1) | S1—C31—F3 | 111.9 (4) |
C2—Ce1—Cg2 | 121.4 (1) | F1—C31—F2 | 107.0 (5) |
C3—Ce1—C4 | 29.3 (2) | F1—C31—F3 | 107.6 (5) |
C3—Ce1—C5 | 48.3 (2) | F2—C31—F3 | 107.4 (5) |
C3—Ce1—C6 | 126.0 (2) | Ce1—Cg1—C1 | 90.7 (3) |
C3—Ce1—C7 | 147.2 (2) | Ce1—Cg1—C2 | 92.0 (2) |
C3—Ce1—C8 | 173.8 (2) | Ce1—Cg1—C3 | 90.4 (3) |
C3—Ce1—C9 | 145.9 (2) | Ce1—Cg1—C4 | 88.0 (3) |
C3—Ce1—Cg1 | 25.4 (1) | Ce1—Cg1—C5 | 88.8 (2) |
C3—Ce1—Cg2 | 147.9 (1) | C1—Cg1—C2 | 71.7 (4) |
C4—Ce1—C5 | 29.6 (2) | C1—Cg1—C3 | 143.9 (4) |
C4—Ce1—C6 | 137.8 (2) | C1—Cg1—C4 | 144.3 (4) |
C4—Ce1—C7 | 138.8 (2) | C1—Cg1—C5 | 71.9 (4) |
C4—Ce1—C8 | 156.2 (2) | C2—Cg1—C3 | 72.2 (4) |
C4—Ce1—C9 | 172.4 (2) | C2—Cg1—C4 | 144.0 (4) |
C4—Ce1—Cg1 | 25.7 (1) | C2—Cg1—C5 | 143.7 (4) |
C4—Ce1—Cg2 | 161.9 (1) | C3—Cg1—C4 | 71.8 (4) |
C5—Ce1—C6 | 111.5 (2) | C3—Cg1—C5 | 144.1 (4) |
C5—Ce1—C7 | 109.7 (2) | C4—Cg1—C5 | 72.3 (4) |
C5—Ce1—C8 | 134.3 (2) | Ce1—Cg2—C6 | 90.6 (2) |
C5—Ce1—C9 | 157.7 (2) | Ce1—Cg2—C7 | 85.1 (2) |
C5—Ce1—Cg1 | 25.6 (1) | Ce1—Cg2—C8 | 86.2 (2) |
C5—Ce1—Cg2 | 132.7 (1) | Ce1—Cg2—C9 | 92.1 (2) |
C6—Ce1—C7 | 29.7 (1) | Ce1—Cg2—C10 | 96.0 (2) |
C6—Ce1—C8 | 48.8 (2) | C6—Cg2—C7 | 72.2 (4) |
C6—Ce1—C9 | 47.7 (2) | C6—Cg2—C8 | 144.4 (4) |
C6—Ce1—Cg1 | 113.6 (1) | C6—Cg2—C9 | 143.7 (4) |
C6—Ce1—Cg2 | 25.3 (1) | C6—Cg2—C10 | 71.5 (4) |
C7—Ce1—C8 | 30.3 (2) | C7—Cg2—C8 | 72.3 (4) |
C7—Ce1—C9 | 48.7 (2) | C7—Cg2—C9 | 144.2 (4) |
C7—Ce1—Cg1 | 125.0 (1) | C7—Cg2—C10 | 143.7 (4) |
C7—Ce1—Cg2 | 26.3 (1) | C8—Cg2—C9 | 71.9 (4) |
C8—Ce1—C9 | 29.3 (2) | C8—Cg2—C10 | 144.0 (4) |
C8—Ce1—Cg1 | 154.8 (1) | C9—Cg2—C10 | 72.2 (4) |
C8—Ce1—Cg2 | 26.0 (1) | C1—C11—H11A | 109.872 |
C9—Ce1—Cg1 | 156.1 (1) | C1—C11—H11B | 109.542 |
C9—Ce1—Cg2 | 25.1 (1) | C1—C11—H11C | 109.207 |
Cg1—Ce1—Cg2 | 138.91 (1) | H11A—C11—H11B | 109.795 |
O1—S1—O2 | 114.4 (2) | H11A—C11—H11C | 109.368 |
O1—S1—O3 | 113.9 (2) | H11B—C11—H11C | 109.039 |
O1—S1—C31 | 104.5 (2) | C2—C12—H12A | 109.352 |
O2—S1—O3 | 116.5 (2) | C2—C12—H12B | 109.437 |
O2—S1—C31 | 101.9 (2) | C2—C12—H12C | 109.500 |
O3—S1—C31 | 103.2 (3) | H12A—C12—H12B | 109.346 |
Ce1—O1—S1 | 165.6 (2) | H12A—C12—H12C | 109.595 |
Ce1—N1—C21 | 118.1 (3) | H12B—C12—H12C | 109.598 |
Ce1—N1—C25 | 124.3 (3) | C3—C13—H13A | 109.386 |
C21—N1—C25 | 117.3 (5) | C3—C13—H13B | 109.372 |
Ce1—N2—C26 | 121.2 (3) | C3—C13—H13C | 109.645 |
Ce1—N2—C30 | 121.1 (4) | H13A—C13—H13B | 109.319 |
C26—N2—C30 | 117.5 (5) | H13A—C13—H13C | 109.531 |
Ce1—C1—C2 | 76.4 (3) | H13B—C13—H13C | 109.574 |
Ce1—C1—C5 | 74.0 (3) | C4—C14—H14A | 109.234 |
Ce1—C1—C11 | 124.5 (4) | C4—C14—H14B | 109.436 |
Ce1—C1—Cg1 | 64.0 (2) | C4—C14—H14C | 109.214 |
C2—C1—C5 | 107.9 (5) | H14A—C14—H14B | 109.789 |
C2—C1—C11 | 126.9 (5) | H14A—C14—H14C | 109.399 |
C2—C1—Cg1 | 53.9 (3) | H14B—C14—H14C | 109.753 |
C5—C1—C11 | 124.2 (5) | C5—C15—H15A | 109.323 |
C5—C1—Cg1 | 54.0 (3) | C5—C15—H15B | 109.200 |
C11—C1—Cg1 | 171.3 (5) | C5—C15—H15C | 109.552 |
Ce1—C2—C1 | 74.8 (3) | H15A—C15—H15B | 109.240 |
Ce1—C2—C3 | 74.5 (3) | H15A—C15—H15C | 109.960 |
Ce1—C2—C12 | 124.8 (4) | H15B—C15—H15C | 109.550 |
Ce1—C2—Cg1 | 63.2 (2) | C6—C16—H16A | 109.465 |
C1—C2—C3 | 108.6 (5) | C6—C16—H16B | 109.353 |
C1—C2—C12 | 124.1 (5) | C6—C16—H16C | 109.337 |
C1—C2—Cg1 | 54.4 (3) | H16A—C16—H16B | 109.548 |
C3—C2—C12 | 126.5 (6) | H16A—C16—H16C | 109.760 |
C3—C2—Cg1 | 54.3 (3) | H16B—C16—H16C | 109.363 |
C12—C2—Cg1 | 172.0 (5) | C7—C17—H17A | 109.281 |
Ce1—C3—C2 | 76.5 (3) | C7—C17—H17B | 109.130 |
Ce1—C3—C4 | 73.5 (3) | C7—C17—H17C | 109.451 |
Ce1—C3—C13 | 121.1 (4) | H17A—C17—H17B | 109.368 |
Ce1—C3—Cg1 | 64.2 (2) | H17A—C17—H17C | 109.853 |
C2—C3—C4 | 107.5 (5) | H17B—C17—H17C | 109.742 |
C2—C3—C13 | 128.2 (5) | C8—C18—H18A | 109.155 |
C2—C3—Cg1 | 53.5 (3) | C8—C18—H18B | 109.271 |
C4—C3—C13 | 124.0 (5) | C8—C18—H18C | 109.329 |
C4—C3—Cg1 | 53.9 (3) | H18A—C18—H18B | 109.655 |
C13—C3—Cg1 | 174.2 (5) | H18A—C18—H18C | 109.809 |
Ce1—C4—C3 | 77.2 (3) | H18B—C18—H18C | 109.606 |
Ce1—C4—C5 | 75.8 (3) | C9—C19—H19A | 111.199 |
Ce1—C4—C14 | 115.9 (4) | C9—C19—H19B | 111.115 |
Ce1—C4—Cg1 | 66.3 (2) | C9—C19—H19C | 110.863 |
C3—C4—C5 | 108.1 (5) | H19A—C19—H19B | 108.049 |
C3—C4—C14 | 126.5 (5) | H19A—C19—H19C | 107.839 |
C3—C4—Cg1 | 54.3 (3) | H19B—C19—H19C | 107.624 |
C5—C4—C14 | 125.3 (5) | C10—C20—H20A | 109.283 |
C5—C4—Cg1 | 53.9 (3) | C10—C20—H20B | 109.410 |
C14—C4—Cg1 | 177.6 (5) | C10—C20—H20C | 109.368 |
Ce1—C5—C1 | 76.8 (3) | H20A—C20—H20B | 109.620 |
Ce1—C5—C4 | 74.6 (3) | H20A—C20—H20C | 109.491 |
Ce1—C5—C15 | 121.7 (4) | H20B—C20—H20C | 109.654 |
Ce1—C5—Cg1 | 65.6 (2) | N1—C21—H21 | 118.305 |
C1—C5—C4 | 107.8 (5) | C22—C21—H21 | 118.050 |
C1—C5—C15 | 123.5 (5) | C21—C22—H22 | 120.035 |
C1—C5—Cg1 | 54.0 (3) | C23—C22—H22 | 120.806 |
C4—C5—C15 | 128.0 (5) | C22—C23—H23 | 120.432 |
C4—C5—Cg1 | 53.8 (3) | C24—C23—H23 | 120.873 |
C15—C5—Cg1 | 172.4 (5) | C23—C24—H24 | 120.197 |
Ce1—C6—C7 | 71.0 (3) | C25—C24—H24 | 120.591 |
Ce1—C6—C10 | 79.6 (3) | C26—C27—H27 | 119.979 |
Ce1—C6—C16 | 123.5 (3) | C28—C27—H27 | 120.231 |
Ce1—C6—Cg2 | 64.1 (2) | C27—C28—H28 | 120.632 |
C7—C6—C10 | 107.8 (5) | C29—C28—H28 | 120.450 |
C7—C6—C16 | 126.5 (5) | C28—C29—H29 | 121.253 |
C7—C6—Cg2 | 54.0 (3) | C30—C29—H29 | 120.212 |
C10—C6—C16 | 124.9 (5) | N2—C30—H30 | 117.967 |
C10—C6—Cg2 | 53.8 (3) | C29—C30—H30 | 118.178 |
Ce1—O1—S1—O2 | 74.3 (9) | C2—Cg1—C4—C14 | 110 (13) |
Ce1—O1—S1—O3 | −63.2 (9) | C2—Cg1—C5—C4 | 180.0 (5) |
Ce1—O1—S1—C31 | −175.1 (8) | C2—Cg1—C5—C15 | −73 (4) |
Ce1—N1—C21—C22 | 172.6 (4) | C3—Ce1—N1—C21 | −78.8 (4) |
Ce1—N1—C25—C24 | −172.0 (4) | C3—Ce1—N1—C25 | 94.6 (4) |
Ce1—N1—C25—C26 | 9.6 (6) | C3—Ce1—N2—C26 | −69.6 (4) |
Ce1—N2—C26—C25 | 3.4 (6) | C3—Ce1—N2—C30 | 115.4 (4) |
Ce1—N2—C26—C27 | −176.4 (4) | C3—Ce1—C1—C5 | −77.2 (3) |
Ce1—N2—C30—C29 | 175.6 (5) | C3—Ce1—C1—C11 | 162.0 (5) |
Ce1—C1—C2—C3 | −67.5 (4) | C3—Ce1—C1—Cg1 | −19.9 (2) |
Ce1—C1—C2—C12 | 122.0 (5) | C3—Ce1—C2—C12 | 124.0 (7) |
Ce1—C1—C2—Cg1 | −67.6 (2) | C3—Ce1—C2—Cg1 | −57.4 (3) |
Ce1—C1—C5—C4 | 68.8 (4) | C3—Ce1—C4—C5 | 112.7 (5) |
Ce1—C1—C5—C15 | −119.5 (5) | C3—Ce1—C4—C14 | −124.6 (6) |
Ce1—C1—C5—Cg1 | 69.2 (2) | C3—Ce1—C4—Cg1 | 56.3 (3) |
Ce1—C1—Cg1—C2 | 91.8 (3) | C3—Ce1—C5—C4 | −37.2 (3) |
Ce1—C1—Cg1—C3 | 91.7 (6) | C3—Ce1—C5—C15 | −162.7 (5) |
Ce1—C1—Cg1—C4 | −87.6 (6) | C3—Ce1—C5—Cg1 | 19.6 (2) |
Ce1—C1—Cg1—C5 | −88.5 (3) | C3—Ce1—C6—C7 | −145.6 (3) |
Ce1—C2—C1—C5 | 67.9 (4) | C3—Ce1—C6—C10 | 101.4 (3) |
Ce1—C2—C1—C11 | −123.1 (6) | C3—Ce1—C6—C16 | −23.8 (5) |
Ce1—C2—C1—Cg1 | 67.6 (2) | C3—Ce1—C6—Cg2 | 156.1 (2) |
Ce1—C2—C3—C4 | −67.5 (4) | C3—Ce1—C7—C6 | 57.8 (5) |
Ce1—C2—C3—C13 | 119.1 (6) | C3—Ce1—C7—C8 | 169.2 (3) |
Ce1—C2—C3—Cg1 | −67.8 (2) | C3—Ce1—C7—C17 | −67.0 (5) |
Ce1—C2—Cg1—C1 | −90.1 (3) | C3—Ce1—C7—Cg2 | 113.0 (3) |
Ce1—C2—Cg1—C3 | 89.8 (3) | C3—Ce1—C8—Cg2 | −13 (1) |
Ce1—C2—Cg1—C4 | 89.3 (5) | C3—Ce1—C9—C8 | −172.7 (3) |
Ce1—C2—Cg1—C5 | −90.7 (5) | C3—Ce1—C9—C10 | −59.5 (4) |
Ce1—C3—C2—C1 | 67.7 (4) | C3—Ce1—C9—C19 | 65.6 (5) |
Ce1—C3—C2—C12 | −122.1 (5) | C3—Ce1—C9—Cg2 | −114.2 (3) |
Ce1—C3—C2—Cg1 | 67.8 (2) | C3—Ce1—Cg1—C4 | −71.8 (4) |
Ce1—C3—C4—C5 | −70.2 (4) | C3—Ce1—Cg1—C5 | −144.1 (4) |
Ce1—C3—C4—C14 | 113.0 (6) | C3—Ce1—Cg2—C6 | −38.2 (3) |
Ce1—C3—C4—Cg1 | −69.8 (2) | C3—Ce1—Cg2—C7 | −110.2 (3) |
Ce1—C3—Cg1—C1 | −91.8 (6) | C3—Ce1—Cg2—C8 | 177.2 (3) |
Ce1—C3—Cg1—C2 | −91.9 (3) | C3—Ce1—Cg2—C9 | 105.6 (3) |
Ce1—C3—Cg1—C4 | 87.8 (3) | C3—Ce1—Cg2—C10 | 33.3 (3) |
Ce1—C3—Cg1—C5 | 88.5 (6) | C3—C2—Ce1—C4 | 37.3 (3) |
Ce1—C4—C3—C2 | 69.6 (4) | C3—C2—Ce1—C5 | 77.6 (3) |
Ce1—C4—C3—C13 | −116.7 (6) | C3—C2—Ce1—C6 | −170.1 (3) |
Ce1—C4—C3—Cg1 | 69.8 (2) | C3—C2—Ce1—C7 | 168.3 (3) |
Ce1—C4—C5—C1 | −70.3 (4) | C3—C2—Ce1—C8 | −172.5 (3) |
Ce1—C4—C5—C15 | 118.5 (6) | C3—C2—Ce1—C9 | −132.6 (3) |
Ce1—C4—C5—Cg1 | −70.8 (2) | C3—C2—Ce1—Cg1 | 57.4 (3) |
Ce1—C4—Cg1—C1 | 88.5 (6) | C3—C2—Ce1—Cg2 | −161.2 (3) |
Ce1—C4—Cg1—C2 | −90.6 (5) | C3—C2—C1—C5 | 0.4 (6) |
Ce1—C4—Cg1—C3 | −91.1 (3) | C3—C2—C1—C11 | 169.4 (5) |
Ce1—C4—Cg1—C5 | 89.4 (3) | C3—C2—C1—Cg1 | 0.1 (4) |
Ce1—C5—C1—C2 | −69.5 (4) | C3—C2—Cg1—C4 | −0.5 (7) |
Ce1—C5—C1—C11 | 121.1 (5) | C3—C2—Cg1—C5 | 179.6 (6) |
Ce1—C5—C1—Cg1 | −69.2 (2) | C3—C4—Ce1—C5 | −112.7 (5) |
Ce1—C5—C4—C3 | 71.2 (4) | C3—C4—Ce1—C6 | −79.7 (4) |
Ce1—C5—C4—C14 | −112.0 (5) | C3—C4—Ce1—C7 | −125.0 (3) |
Ce1—C5—C4—Cg1 | 70.8 (2) | C3—C4—Ce1—C8 | −173.7 (4) |
Ce1—C5—Cg1—C1 | 91.2 (3) | C3—C4—Ce1—Cg1 | −56.3 (3) |
Ce1—C5—Cg1—C2 | 91.7 (5) | C3—C4—Ce1—Cg2 | −97.0 (5) |
Ce1—C5—Cg1—C3 | −89.0 (6) | C3—C4—C5—C15 | −170.4 (5) |
Ce1—C5—Cg1—C4 | −88.3 (3) | C3—C4—C5—Cg1 | 0.4 (4) |
Ce1—C6—C7—C8 | −71.1 (3) | C3—C4—Cg1—C5 | −179.5 (4) |
Ce1—C6—C7—C17 | 106.5 (5) | C3—Cg1—Ce1—C4 | 71.8 (4) |
Ce1—C6—C7—Cg2 | −71.2 (2) | C3—Cg1—Ce1—C5 | 144.1 (4) |
Ce1—C6—C10—C9 | 64.4 (4) | C3—Cg1—Ce1—C6 | −125.1 (3) |
Ce1—C6—C10—C20 | −129.8 (5) | C3—Cg1—Ce1—C7 | −156.7 (3) |
Ce1—C6—C10—Cg2 | 65.4 (2) | C3—Cg1—Ce1—C8 | −165.5 (4) |
Ce1—C6—Cg2—C7 | 84.6 (3) | C3—Cg1—Ce1—C9 | −90.6 (4) |
Ce1—C6—Cg2—C8 | 84.3 (5) | C3—Cg1—Ce1—Cg2 | −126.2 (3) |
Ce1—C6—Cg2—C9 | −94.4 (5) | C3—Cg1—C1—C5 | −179.8 (6) |
Ce1—C6—Cg2—C10 | −96.2 (3) | C3—Cg1—C1—C11 | −98 (3) |
Ce1—C7—C6—C10 | 71.9 (4) | C3—Cg1—C2—C12 | −98 (4) |
Ce1—C7—C6—C16 | −118.2 (5) | C3—Cg1—C4—C5 | 179.5 (4) |
Ce1—C7—C6—Cg2 | 71.2 (2) | C3—Cg1—C4—C14 | 109 (13) |
Ce1—C7—C8—C9 | −73.3 (4) | C3—Cg1—C5—C4 | −0.7 (7) |
Ce1—C7—C8—C18 | 111.4 (5) | C3—Cg1—C5—C15 | 105 (3) |
Ce1—C7—C8—Cg2 | −73.8 (2) | C4—Ce1—N1—C21 | −94.4 (4) |
Ce1—C7—Cg2—C6 | −92.2 (3) | C4—Ce1—N1—C25 | 79.1 (4) |
Ce1—C7—Cg2—C8 | 87.6 (3) | C4—Ce1—N2—C26 | −98.8 (4) |
Ce1—C7—Cg2—C9 | 86.7 (5) | C4—Ce1—N2—C30 | 86.1 (5) |
Ce1—C7—Cg2—C10 | −93.5 (5) | C4—Ce1—C1—C5 | −37.5 (3) |
Ce1—C8—C7—C6 | 73.6 (4) | C4—Ce1—C1—C11 | −158.3 (5) |
Ce1—C8—C7—C17 | −104.0 (5) | C4—Ce1—C1—Cg1 | 19.8 (2) |
Ce1—C8—C7—Cg2 | 73.8 (2) | C4—Ce1—C2—C12 | 161.2 (6) |
Ce1—C8—C9—C10 | −70.7 (4) | C4—Ce1—C2—Cg1 | −20.1 (2) |
Ce1—C8—C9—C19 | 114.0 (5) | C4—Ce1—C3—C13 | 120.2 (6) |
Ce1—C8—C9—Cg2 | −69.8 (2) | C4—Ce1—C3—Cg1 | −57.4 (3) |
Ce1—C8—Cg2—C6 | −85.7 (5) | C4—Ce1—C5—C15 | −125.5 (6) |
Ce1—C8—Cg2—C7 | −86.0 (3) | C4—Ce1—C5—Cg1 | 56.8 (3) |
Ce1—C8—Cg2—C9 | 93.4 (3) | C4—Ce1—C6—C7 | −109.1 (4) |
Ce1—C8—Cg2—C10 | 95.1 (5) | C4—Ce1—C6—C10 | 137.9 (3) |
Ce1—C9—C8—C7 | 69.4 (3) | C4—Ce1—C6—C16 | 12.7 (6) |
Ce1—C9—C8—C18 | −115.2 (5) | C4—Ce1—C6—Cg2 | −167.5 (2) |
Ce1—C9—C8—Cg2 | 69.8 (2) | C4—Ce1—C7—C6 | 105.6 (4) |
Ce1—C9—C10—C6 | −63.7 (4) | C4—Ce1—C7—C8 | −143.0 (3) |
Ce1—C9—C10—C20 | 130.4 (5) | C4—Ce1—C7—C17 | −19.2 (5) |
Ce1—C9—C10—Cg2 | −64.7 (2) | C4—Ce1—C7—Cg2 | 160.8 (2) |
Ce1—C9—Cg2—C6 | 93.9 (5) | C4—Ce1—C8—C7 | 79.2 (5) |
Ce1—C9—Cg2—C7 | −84.5 (5) | C4—Ce1—C8—C9 | −168.3 (4) |
Ce1—C9—Cg2—C8 | −85.3 (3) | C4—Ce1—C8—C18 | −45.1 (7) |
Ce1—C9—Cg2—C10 | 95.7 (3) | C4—Ce1—C8—Cg2 | 136.3 (3) |
Ce1—Cg1—C1—C2 | −91.8 (3) | C4—Ce1—C9—Cg2 | −159 (1) |
Ce1—Cg1—C1—C5 | 88.5 (3) | C4—Ce1—Cg1—C5 | −72.3 (4) |
Ce1—Cg1—C1—C11 | 169 (3) | C4—Ce1—Cg2—C6 | 27.9 (5) |
Ce1—Cg1—C2—C1 | 90.1 (3) | C4—Ce1—Cg2—C7 | −44.1 (5) |
Ce1—Cg1—C2—C3 | −89.8 (3) | C4—Ce1—Cg2—C8 | −116.6 (5) |
Ce1—Cg1—C2—C12 | 172 (4) | C4—Ce1—Cg2—C9 | 171.7 (4) |
Ce1—Cg1—C3—C2 | 91.9 (3) | C4—Ce1—Cg2—C10 | 99.4 (5) |
Ce1—Cg1—C3—C4 | −87.8 (3) | C4—C3—Ce1—C5 | 37.6 (3) |
Ce1—Cg1—C3—C13 | −158 (5) | C4—C3—Ce1—C6 | 125.3 (3) |
Ce1—Cg1—C4—C3 | 91.1 (3) | C4—C3—Ce1—C7 | 94.1 (4) |
Ce1—Cg1—C4—C5 | −89.4 (3) | C4—C3—Ce1—C9 | −168.9 (3) |
Ce1—Cg1—C4—C14 | −159 (13) | C4—C3—Ce1—Cg1 | 57.4 (3) |
Ce1—Cg1—C5—C1 | −91.2 (3) | C4—C3—Ce1—Cg2 | 144.4 (3) |
Ce1—Cg1—C5—C4 | 88.3 (3) | C4—C3—C2—C12 | 170.4 (5) |
Ce1—Cg1—C5—C15 | −165 (3) | C4—C3—C2—Cg1 | 0.3 (3) |
Ce1—Cg2—C6—C7 | −84.6 (3) | C4—C3—Cg1—C5 | 0.7 (7) |
Ce1—Cg2—C6—C10 | 96.2 (3) | C4—C5—Ce1—C6 | −156.8 (3) |
Ce1—Cg2—C6—C16 | 178 (3) | C4—C5—Ce1—C7 | 171.5 (3) |
Ce1—Cg2—C7—C6 | 92.2 (3) | C4—C5—Ce1—C8 | 150.5 (3) |
Ce1—Cg2—C7—C8 | −87.6 (3) | C4—C5—Ce1—C9 | −175.8 (4) |
Ce1—Cg2—C7—C17 | 2 (16) | C4—C5—Ce1—Cg1 | −56.8 (3) |
Ce1—Cg2—C8—C7 | 86.0 (3) | C4—C5—Ce1—Cg2 | −173.4 (3) |
Ce1—Cg2—C8—C9 | −93.4 (3) | C4—C5—C1—C11 | −170.1 (5) |
Ce1—Cg2—C8—C18 | −163 (7) | C4—C5—C1—Cg1 | −0.5 (4) |
Ce1—Cg2—C9—C8 | 85.3 (3) | C4—Cg1—Ce1—C5 | 72.3 (4) |
Ce1—Cg2—C9—C10 | −95.7 (3) | C4—Cg1—Ce1—C6 | 163.1 (3) |
Ce1—Cg2—C9—C19 | −176 (9) | C4—Cg1—Ce1—C7 | 131.5 (3) |
Ce1—Cg2—C10—C6 | −88.6 (3) | C4—Cg1—Ce1—C8 | 122.7 (4) |
Ce1—Cg2—C10—C9 | 90.3 (3) | C4—Cg1—Ce1—C9 | −162.4 (4) |
Ce1—Cg2—C10—C20 | 178 (2) | C4—Cg1—Ce1—Cg2 | 162.0 (3) |
S1—O1—Ce1—N1 | 41.3 (10) | C4—Cg1—C1—C5 | 0.9 (7) |
S1—O1—Ce1—N2 | 40.6 (9) | C4—Cg1—C1—C11 | 81 (3) |
S1—O1—Ce1—C1 | −95.2 (9) | C4—Cg1—C2—C12 | −98 (4) |
S1—O1—Ce1—C2 | −76.5 (9) | C4—Cg1—C3—C13 | −70 (5) |
S1—O1—Ce1—C3 | −46.8 (9) | C4—Cg1—C5—C15 | 106 (4) |
S1—O1—Ce1—C4 | −50.1 (9) | C5—Ce1—N1—C21 | −74.6 (4) |
S1—O1—Ce1—C5 | −79.6 (9) | C5—Ce1—N1—C25 | 98.8 (4) |
S1—O1—Ce1—C6 | 172.5 (9) | C5—Ce1—N2—C26 | −112.3 (4) |
S1—O1—Ce1—C7 | 166.0 (9) | C5—Ce1—N2—C30 | 72.7 (5) |
S1—O1—Ce1—C8 | 135.1 (9) | C5—Ce1—C1—C11 | −120.8 (6) |
S1—O1—Ce1—C9 | 123.2 (9) | C5—Ce1—C1—Cg1 | 57.3 (3) |
S1—O1—Ce1—Cg1 | −69.7 (9) | C5—Ce1—C2—C12 | −158.5 (6) |
S1—O1—Ce1—Cg2 | 148.3 (9) | C5—Ce1—C2—Cg1 | 20.2 (2) |
F1—C31—S1—O1 | 65.7 (4) | C5—Ce1—C3—C13 | 157.8 (5) |
F1—C31—S1—O2 | −174.9 (4) | C5—Ce1—C3—Cg1 | −19.8 (2) |
F1—C31—S1—O3 | −53.7 (4) | C5—Ce1—C4—C14 | 122.6 (6) |
F2—C31—S1—O1 | −175.0 (4) | C5—Ce1—C4—Cg1 | −56.4 (3) |
F2—C31—S1—O2 | −55.6 (4) | C5—Ce1—C6—C7 | −92.2 (3) |
F2—C31—S1—O3 | 65.6 (4) | C5—Ce1—C6—C10 | 154.7 (3) |
F3—C31—S1—O1 | −56.1 (4) | C5—Ce1—C6—C16 | 29.6 (5) |
F3—C31—S1—O2 | 63.3 (4) | C5—Ce1—C6—Cg2 | −150.6 (2) |
F3—C31—S1—O3 | −175.5 (4) | C5—Ce1—C7—C6 | 99.2 (3) |
O1—Ce1—N1—C21 | −179.9 (3) | C5—Ce1—C7—C8 | −149.4 (3) |
O1—Ce1—N1—C25 | −6.4 (5) | C5—Ce1—C7—C17 | −25.5 (4) |
O1—Ce1—N2—C26 | −179.8 (4) | C5—Ce1—C7—Cg2 | 154.4 (2) |
O1—Ce1—N2—C30 | 5.2 (4) | C5—Ce1—C8—C7 | 42.1 (4) |
O1—Ce1—C1—C2 | 145.5 (3) | C5—Ce1—C8—C9 | 154.5 (3) |
O1—Ce1—C1—C5 | 32.0 (3) | C5—Ce1—C8—C18 | −82.2 (5) |
O1—Ce1—C1—C11 | −88.8 (5) | C5—Ce1—C8—Cg2 | 99.2 (3) |
O1—Ce1—C1—Cg1 | 89.3 (2) | C5—Ce1—C9—C8 | −54.2 (5) |
O1—Ce1—C2—C1 | −41.1 (4) | C5—Ce1—C9—C10 | 58.9 (6) |
O1—Ce1—C2—C3 | 73.6 (4) | C5—Ce1—C9—C19 | −176.0 (4) |
O1—Ce1—C2—C12 | −162.5 (5) | C5—Ce1—C9—Cg2 | 4.2 (6) |
O1—Ce1—C2—Cg1 | 16.2 (4) | C5—Ce1—Cg2—C6 | 38.4 (3) |
O1—Ce1—C3—C2 | −119.6 (3) | C5—Ce1—Cg2—C7 | −33.6 (3) |
O1—Ce1—C3—C4 | −6.5 (4) | C5—Ce1—Cg2—C8 | −106.1 (3) |
O1—Ce1—C3—C13 | 113.7 (4) | C5—Ce1—Cg2—C9 | −177.8 (3) |
O1—Ce1—C3—Cg1 | −63.9 (3) | C5—Ce1—Cg2—C10 | 109.9 (3) |
O1—Ce1—C4—C3 | 173.8 (4) | C5—C1—Ce1—C6 | 139.9 (3) |
O1—Ce1—C4—C5 | −73.4 (3) | C5—C1—Ce1—C7 | 112.1 (3) |
O1—Ce1—C4—C14 | 49.2 (4) | C5—C1—Ce1—C8 | 110.8 (3) |
O1—Ce1—C4—Cg1 | −129.8 (3) | C5—C1—Ce1—C9 | 150.8 (3) |
O1—Ce1—C5—C1 | −147.0 (3) | C5—C1—Ce1—Cg1 | −57.3 (3) |
O1—Ce1—C5—C4 | 100.0 (3) | C5—C1—Ce1—Cg2 | 135.4 (3) |
O1—Ce1—C5—C15 | −25.5 (4) | C5—C1—C2—C12 | −170.1 (5) |
O1—Ce1—C5—Cg1 | 156.8 (3) | C5—C1—C2—Cg1 | 0.3 (3) |
O1—Ce1—C6—C7 | −12.9 (3) | C5—C4—Ce1—C6 | 33.1 (4) |
O1—Ce1—C6—C10 | −126.0 (3) | C5—C4—Ce1—C7 | −12.2 (4) |
O1—Ce1—C6—C16 | 108.9 (4) | C5—C4—Ce1—C8 | −61.0 (6) |
O1—Ce1—C6—Cg2 | −71.3 (3) | C5—C4—Ce1—Cg1 | 56.4 (3) |
O1—Ce1—C7—C6 | 167.5 (3) | C5—C4—Ce1—Cg2 | 15.7 (6) |
O1—Ce1—C7—C8 | −81.1 (3) | C5—C4—C3—C13 | 173.0 (5) |
O1—Ce1—C7—C17 | 42.7 (4) | C5—C4—C3—Cg1 | −0.4 (4) |
O1—Ce1—C7—Cg2 | −137.3 (3) | C5—Cg1—Ce1—C6 | 90.8 (3) |
O1—Ce1—C8—C7 | 91.9 (3) | C5—Cg1—Ce1—C7 | 59.1 (3) |
O1—Ce1—C8—C9 | −155.6 (3) | C5—Cg1—Ce1—C8 | 50.4 (4) |
O1—Ce1—C8—C18 | −32.4 (4) | C5—Cg1—Ce1—C9 | 125.2 (4) |
O1—Ce1—C8—Cg2 | 149.0 (3) | C5—Cg1—Ce1—Cg2 | 89.7 (3) |
O1—Ce1—C9—C8 | 24.2 (3) | C5—Cg1—C1—C11 | 81 (3) |
O1—Ce1—C9—C10 | 137.4 (3) | C5—Cg1—C2—C12 | 81 (4) |
O1—Ce1—C9—C19 | −97.5 (4) | C5—Cg1—C3—C13 | −70 (5) |
O1—Ce1—C9—Cg2 | 82.7 (2) | C5—Cg1—C4—C14 | −69 (13) |
O1—Ce1—Cg1—C1 | −94.4 (3) | C6—Ce1—N1—C21 | 46.5 (4) |
O1—Ce1—Cg1—C2 | −166.1 (3) | C6—Ce1—N1—C25 | −140.1 (4) |
O1—Ce1—Cg1—C3 | 121.7 (3) | C6—Ce1—N2—C26 | 73.9 (4) |
O1—Ce1—Cg1—C4 | 49.9 (3) | C6—Ce1—N2—C30 | −101.1 (5) |
O1—Ce1—Cg1—C5 | −22.5 (3) | C6—Ce1—C1—C11 | 19.1 (5) |
O1—Ce1—Cg2—C6 | 114.3 (3) | C6—Ce1—C1—Cg1 | −162.8 (3) |
O1—Ce1—Cg2—C7 | 42.2 (3) | C6—Ce1—C2—C12 | −46.1 (5) |
O1—Ce1—Cg2—C8 | −30.3 (3) | C6—Ce1—C2—Cg1 | 132.5 (3) |
O1—Ce1—Cg2—C9 | −102.0 (3) | C6—Ce1—C3—C13 | −114.5 (5) |
O1—Ce1—Cg2—C10 | −174.3 (3) | C6—Ce1—C3—Cg1 | 67.9 (3) |
N1—Ce1—N2—C26 | 0.7 (4) | C6—Ce1—C4—C14 | 155.7 (4) |
N1—Ce1—N2—C30 | −174.3 (5) | C6—Ce1—C4—Cg1 | −23.3 (4) |
N1—Ce1—C1—C2 | −8.5 (3) | C6—Ce1—C5—C15 | 77.7 (4) |
N1—Ce1—C1—C5 | −122.0 (3) | C6—Ce1—C5—Cg1 | −100.0 (3) |
N1—Ce1—C1—C11 | 117.3 (5) | C6—Ce1—C7—C8 | 111.4 (5) |
N1—Ce1—C1—Cg1 | −64.7 (3) | C6—Ce1—C7—C17 | −124.7 (5) |
N1—Ce1—C2—C1 | 171.8 (3) | C6—Ce1—C7—Cg2 | 55.2 (3) |
N1—Ce1—C2—C3 | −73.4 (3) | C6—Ce1—C8—C7 | −37.8 (3) |
N1—Ce1—C2—C12 | 50.5 (5) | C6—Ce1—C8—C9 | 74.6 (3) |
N1—Ce1—C2—Cg1 | −130.8 (3) | C6—Ce1—C8—C18 | −162.2 (5) |
N1—Ce1—C3—C2 | 99.6 (3) | C6—Ce1—C8—Cg2 | 19.3 (2) |
N1—Ce1—C3—C4 | −147.2 (4) | C6—Ce1—C9—C8 | −78.4 (3) |
N1—Ce1—C3—C13 | −27.1 (4) | C6—Ce1—C9—C10 | 34.7 (3) |
N1—Ce1—C3—Cg1 | 155.4 (3) | C6—Ce1—C9—C19 | 159.8 (5) |
N1—Ce1—C4—C3 | 31.5 (4) | C6—Ce1—C9—Cg2 | −20.0 (2) |
N1—Ce1—C4—C5 | 144.3 (3) | C6—Ce1—Cg2—C7 | −72.0 (4) |
N1—Ce1—C4—C14 | −93.1 (4) | C6—Ce1—Cg2—C8 | −144.5 (4) |
N1—Ce1—C4—Cg1 | 87.9 (3) | C6—Ce1—Cg2—C9 | 143.8 (4) |
N1—Ce1—C5—C1 | 70.4 (4) | C6—Ce1—Cg2—C10 | 71.5 (4) |
N1—Ce1—C5—C4 | −42.6 (4) | C6—C7—Ce1—C8 | −111.4 (5) |
N1—Ce1—C5—C15 | −168.0 (4) | C6—C7—Ce1—C9 | −74.5 (3) |
N1—Ce1—C5—Cg1 | 14.2 (3) | C6—C7—Ce1—Cg1 | 76.0 (3) |
N1—Ce1—C6—C7 | 139.7 (3) | C6—C7—Ce1—Cg2 | −55.2 (3) |
N1—Ce1—C6—C10 | 26.6 (3) | C6—C7—C8—C9 | 0.3 (6) |
N1—Ce1—C6—C16 | −98.6 (4) | C6—C7—C8—C18 | −174.9 (5) |
N1—Ce1—C6—Cg2 | 81.3 (3) | C6—C7—C8—Cg2 | −0.2 (3) |
N1—Ce1—C7—C6 | −47.5 (4) | C6—C7—Cg2—C8 | 179.8 (4) |
N1—Ce1—C7—C8 | 64.0 (3) | C6—C7—Cg2—C9 | 179.0 (5) |
N1—Ce1—C7—C17 | −172.2 (3) | C6—C7—Cg2—C10 | −1.3 (6) |
N1—Ce1—C7—Cg2 | 7.7 (3) | C6—C10—C9—C8 | 1.8 (6) |
N1—Ce1—C8—C7 | −126.5 (3) | C6—C10—C9—C19 | 177.2 (5) |
N1—Ce1—C8—C9 | −14.0 (3) | C6—C10—C9—Cg2 | 1.0 (3) |
N1—Ce1—C8—C18 | 109.2 (4) | C6—C10—Cg2—C7 | 1.3 (6) |
N1—Ce1—C8—Cg2 | −69.4 (3) | C6—C10—Cg2—C8 | 179.5 (5) |
N1—Ce1—C9—C8 | 165.9 (3) | C6—C10—Cg2—C9 | −178.9 (4) |
N1—Ce1—C9—C10 | −81.0 (3) | C6—Cg2—Ce1—C7 | 72.0 (4) |
N1—Ce1—C9—C19 | 44.1 (4) | C6—Cg2—Ce1—C8 | 144.5 (4) |
N1—Ce1—C9—Cg2 | −135.7 (3) | C6—Cg2—Ce1—C9 | −143.8 (4) |
N1—Ce1—Cg1—C1 | 120.3 (3) | C6—Cg2—Ce1—Cg1 | 2.4 (3) |
N1—Ce1—Cg1—C2 | 48.6 (3) | C6—Cg2—C7—C8 | −179.8 (4) |
N1—Ce1—Cg1—C3 | −23.6 (3) | C6—Cg2—C7—C17 | −90 (16) |
N1—Ce1—Cg1—C4 | −95.4 (3) | C6—Cg2—C8—C7 | 0.3 (6) |
N1—Ce1—Cg1—C5 | −167.8 (3) | C6—Cg2—C8—C9 | −179.2 (5) |
N1—Ce1—Cg2—C6 | −101.2 (3) | C6—Cg2—C8—C18 | 110 (7) |
N1—Ce1—Cg2—C7 | −173.3 (3) | C6—Cg2—C9—C8 | 179.2 (5) |
N1—Ce1—Cg2—C8 | 114.2 (3) | C6—Cg2—C9—C10 | −1.8 (6) |
N1—Ce1—Cg2—C9 | 42.5 (3) | C6—Cg2—C9—C19 | −82 (9) |
N1—Ce1—Cg2—C10 | −29.7 (3) | C6—Cg2—C10—C9 | 178.9 (4) |
N1—C21—C22—C23 | −0.3 (9) | C6—Cg2—C10—C20 | −93 (2) |
N1—C25—C24—C23 | −0.2 (9) | C7—Ce1—N1—C21 | 68.1 (4) |
N1—C25—C26—N2 | −8.2 (7) | C7—Ce1—N1—C25 | −118.4 (4) |
N1—C25—C26—C27 | 171.7 (5) | C7—Ce1—N2—C26 | 109.3 (4) |
N2—Ce1—N1—C21 | −179.1 (4) | C7—Ce1—N2—C30 | −65.7 (5) |
N2—Ce1—N1—C25 | −5.7 (4) | C7—Ce1—C1—C11 | −8.7 (5) |
N2—Ce1—C1—C2 | 58.7 (4) | C7—Ce1—C1—Cg1 | 169.4 (2) |
N2—Ce1—C1—C5 | −54.8 (4) | C7—Ce1—C2—C12 | −67.7 (6) |
N2—Ce1—C1—C11 | −175.5 (4) | C7—Ce1—C2—Cg1 | 111.0 (3) |
N2—Ce1—C1—Cg1 | 2.5 (4) | C7—Ce1—C3—C13 | −145.7 (4) |
N2—Ce1—C2—C1 | −138.3 (3) | C7—Ce1—C3—Cg1 | 36.7 (4) |
N2—Ce1—C2—C3 | −23.5 (4) | C7—Ce1—C4—C14 | 110.4 (4) |
N2—Ce1—C2—C12 | 100.4 (5) | C7—Ce1—C4—Cg1 | −68.6 (4) |
N2—Ce1—C2—Cg1 | −80.9 (3) | C7—Ce1—C5—C15 | 46.0 (5) |
N2—Ce1—C3—C2 | 159.2 (3) | C7—Ce1—C5—Cg1 | −131.7 (2) |
N2—Ce1—C3—C4 | −87.6 (3) | C7—Ce1—C6—C10 | −113.1 (5) |
N2—Ce1—C3—C13 | 32.6 (5) | C7—Ce1—C6—C16 | 121.8 (6) |
N2—Ce1—C3—Cg1 | −145.0 (3) | C7—Ce1—C6—Cg2 | −58.4 (3) |
N2—Ce1—C4—C3 | 92.4 (3) | C7—Ce1—C8—C9 | 112.5 (5) |
N2—Ce1—C4—C5 | −154.9 (3) | C7—Ce1—C8—C18 | −124.3 (6) |
N2—Ce1—C4—C14 | −32.2 (4) | C7—Ce1—C8—Cg2 | 57.1 (3) |
N2—Ce1—C4—Cg1 | 148.7 (3) | C7—Ce1—C9—C8 | −38.3 (3) |
N2—Ce1—C5—C1 | 141.2 (3) | C7—Ce1—C9—C10 | 74.9 (3) |
N2—Ce1—C5—C4 | 28.1 (4) | C7—Ce1—C9—C19 | −160.0 (5) |
N2—Ce1—C5—C15 | −97.3 (4) | C7—Ce1—C9—Cg2 | 20.2 (2) |
N2—Ce1—C5—Cg1 | 85.0 (3) | C7—Ce1—Cg2—C8 | −72.5 (4) |
N2—Ce1—C6—C7 | 81.7 (4) | C7—Ce1—Cg2—C9 | −144.2 (4) |
N2—Ce1—C6—C10 | −31.3 (4) | C7—Ce1—Cg2—C10 | 143.5 (4) |
N2—Ce1—C6—C16 | −156.5 (4) | C7—C6—Ce1—C8 | 38.6 (3) |
N2—Ce1—C6—Cg2 | 23.3 (3) | C7—C6—Ce1—C9 | 78.2 (3) |
N2—Ce1—C7—C6 | −120.2 (3) | C7—C6—Ce1—Cg1 | −119.9 (3) |
N2—Ce1—C7—C8 | −8.8 (4) | C7—C6—Ce1—Cg2 | 58.4 (3) |
N2—Ce1—C7—C17 | 115.1 (4) | C7—C6—C10—C9 | −1.6 (6) |
N2—Ce1—C7—Cg2 | −65.0 (3) | C7—C6—C10—C20 | 164.2 (5) |
N2—Ce1—C8—C7 | 172.6 (3) | C7—C6—C10—Cg2 | −0.7 (3) |
N2—Ce1—C8—C9 | −75.0 (3) | C7—C6—Cg2—C8 | −0.3 (6) |
N2—Ce1—C8—C18 | 48.2 (4) | C7—C6—Cg2—C9 | −179.0 (5) |
N2—Ce1—C8—Cg2 | −130.3 (3) | C7—C6—Cg2—C10 | 179.2 (4) |
N2—Ce1—C9—C8 | 104.2 (3) | C7—C8—Ce1—C9 | −112.5 (5) |
N2—Ce1—C9—C10 | −142.6 (3) | C7—C8—Ce1—Cg1 | 14.4 (5) |
N2—Ce1—C9—C19 | −17.5 (4) | C7—C8—Ce1—Cg2 | −57.1 (3) |
N2—Ce1—C9—Cg2 | 162.7 (3) | C7—C8—C9—C10 | −1.3 (6) |
N2—Ce1—Cg1—C1 | −178.1 (3) | C7—C8—C9—C19 | −176.6 (5) |
N2—Ce1—Cg1—C2 | 110.1 (3) | C7—C8—C9—Cg2 | −0.4 (3) |
N2—Ce1—Cg1—C3 | 38.0 (3) | C7—C8—Cg2—C9 | 179.5 (4) |
N2—Ce1—Cg1—C4 | −33.8 (3) | C7—C8—Cg2—C10 | −178.9 (5) |
N2—Ce1—Cg1—C5 | −106.2 (3) | C7—Cg2—Ce1—C8 | 72.5 (4) |
N2—Ce1—Cg2—C6 | −162.0 (3) | C7—Cg2—Ce1—C9 | 144.2 (4) |
N2—Ce1—Cg2—C7 | 126.0 (3) | C7—Cg2—Ce1—Cg1 | −69.6 (3) |
N2—Ce1—Cg2—C8 | 53.5 (3) | C7—Cg2—C6—C10 | −179.2 (4) |
N2—Ce1—Cg2—C9 | −18.2 (3) | C7—Cg2—C6—C16 | −96 (4) |
N2—Ce1—Cg2—C10 | −90.5 (3) | C7—Cg2—C8—C9 | −179.5 (4) |
N2—C26—C25—C24 | 173.4 (5) | C7—Cg2—C8—C18 | 110 (7) |
N2—C26—C27—C28 | 1.7 (9) | C7—Cg2—C9—C8 | 0.8 (6) |
N2—C30—C29—C28 | 0 (1) | C7—Cg2—C9—C10 | 179.8 (5) |
C1—Ce1—N1—C21 | −45.7 (4) | C7—Cg2—C9—C19 | 98 (9) |
C1—Ce1—N1—C25 | 127.8 (4) | C7—Cg2—C10—C9 | −179.8 (5) |
C1—Ce1—N2—C26 | −86.0 (4) | C7—Cg2—C10—C20 | −91 (2) |
C1—Ce1—N2—C30 | 98.9 (5) | C8—Ce1—N1—C21 | 95.8 (4) |
C1—Ce1—C2—C3 | 114.7 (5) | C8—Ce1—N1—C25 | −90.7 (4) |
C1—Ce1—C2—C12 | −121.3 (7) | C8—Ce1—N2—C26 | 104.9 (4) |
C1—Ce1—C2—Cg1 | 57.4 (3) | C8—Ce1—N2—C30 | −70.1 (5) |
C1—Ce1—C3—C2 | −36.0 (3) | C8—Ce1—C1—C11 | −10.0 (5) |
C1—Ce1—C3—C4 | 77.1 (4) | C8—Ce1—C1—Cg1 | 168.1 (2) |
C1—Ce1—C3—C13 | −162.7 (5) | C8—Ce1—C2—C12 | −48.5 (6) |
C1—Ce1—C3—Cg1 | 19.8 (2) | C8—Ce1—C2—Cg1 | 130.2 (3) |
C1—Ce1—C4—C3 | −75.8 (4) | C8—Ce1—C3—Cg1 | 98 (1) |
C1—Ce1—C4—C5 | 36.9 (3) | C8—Ce1—C4—C14 | 61.7 (6) |
C1—Ce1—C4—C14 | 159.6 (5) | C8—Ce1—C4—Cg1 | −117.4 (4) |
C1—Ce1—C4—Cg1 | −19.5 (2) | C8—Ce1—C5—C15 | 25.0 (5) |
C1—Ce1—C5—C4 | −113.0 (5) | C8—Ce1—C5—Cg1 | −152.7 (2) |
C1—Ce1—C5—C15 | 121.5 (6) | C8—Ce1—C6—C10 | −74.5 (3) |
C1—Ce1—C5—Cg1 | −56.2 (3) | C8—Ce1—C6—C16 | 160.4 (5) |
C1—Ce1—C6—C7 | −112.0 (3) | C8—Ce1—C6—Cg2 | −19.8 (2) |
C1—Ce1—C6—C10 | 135.0 (3) | C8—Ce1—C7—C17 | 123.9 (5) |
C1—Ce1—C6—C16 | 9.8 (4) | C8—Ce1—C7—Cg2 | −56.2 (3) |
C1—Ce1—C6—Cg2 | −170.3 (3) | C8—Ce1—C9—C10 | 113.1 (5) |
C1—Ce1—C7—C6 | 70.5 (3) | C8—Ce1—C9—C19 | −121.8 (6) |
C1—Ce1—C7—C8 | −178.1 (3) | C8—Ce1—C9—Cg2 | 58.5 (3) |
C1—Ce1—C7—C17 | −54.2 (4) | C8—Ce1—Cg2—C9 | −71.7 (4) |
C1—Ce1—C7—Cg2 | 125.7 (2) | C8—Ce1—Cg2—C10 | −144.0 (4) |
C1—Ce1—C8—C7 | 2.5 (4) | C8—C7—Ce1—C9 | 37.0 (3) |
C1—Ce1—C8—C9 | 114.9 (3) | C8—C7—Ce1—Cg1 | −172.6 (3) |
C1—Ce1—C8—C18 | −121.9 (4) | C8—C7—Ce1—Cg2 | 56.2 (3) |
C1—Ce1—C8—Cg2 | 59.6 (3) | C8—C7—C6—C10 | 0.8 (6) |
C1—Ce1—C9—C8 | −93.2 (4) | C8—C7—C6—C16 | 170.7 (5) |
C1—Ce1—C9—C10 | 19.9 (4) | C8—C7—C6—Cg2 | 0.2 (3) |
C1—Ce1—C9—C19 | 145.1 (4) | C8—C7—Cg2—C9 | −0.8 (6) |
C1—Ce1—C9—Cg2 | −34.7 (4) | C8—C7—Cg2—C10 | 178.9 (5) |
C1—Ce1—Cg1—C2 | −71.7 (4) | C8—C9—Ce1—Cg1 | −122.9 (3) |
C1—Ce1—Cg1—C3 | −143.9 (4) | C8—C9—Ce1—Cg2 | −58.5 (3) |
C1—Ce1—Cg1—C4 | 144.3 (4) | C8—C9—C10—C20 | −164.1 (5) |
C1—Ce1—Cg1—C5 | 71.9 (4) | C8—C9—C10—Cg2 | 0.8 (3) |
C1—Ce1—Cg2—C6 | 10.6 (3) | C8—C9—Cg2—C10 | −179.0 (4) |
C1—Ce1—Cg2—C7 | −61.4 (3) | C8—Cg2—Ce1—C9 | 71.7 (4) |
C1—Ce1—Cg2—C8 | −133.9 (3) | C8—Cg2—Ce1—Cg1 | −142.1 (3) |
C1—Ce1—Cg2—C9 | 154.4 (3) | C8—Cg2—C6—C10 | −179.5 (5) |
C1—Ce1—Cg2—C10 | 82.1 (3) | C8—Cg2—C6—C16 | −96 (3) |
C1—C2—Ce1—C3 | −114.7 (5) | C8—Cg2—C7—C17 | 89 (16) |
C1—C2—Ce1—C4 | −77.4 (3) | C8—Cg2—C9—C10 | 179.0 (4) |
C1—C2—Ce1—C5 | −37.1 (3) | C8—Cg2—C9—C19 | 97 (9) |
C1—C2—Ce1—C6 | 75.2 (3) | C8—Cg2—C10—C9 | −1.6 (6) |
C1—C2—Ce1—C7 | 53.6 (4) | C8—Cg2—C10—C20 | 86 (2) |
C1—C2—Ce1—C8 | 72.8 (4) | C9—Ce1—N1—C21 | 88.8 (4) |
C1—C2—Ce1—C9 | 112.7 (3) | C9—Ce1—N1—C25 | −97.8 (4) |
C1—C2—Ce1—Cg1 | −57.4 (3) | C9—Ce1—N2—C26 | 76.6 (4) |
C1—C2—Ce1—Cg2 | 84.1 (3) | C9—Ce1—N2—C30 | −98.5 (4) |
C1—C2—C3—C4 | 0.2 (6) | C9—Ce1—C1—C11 | 30.0 (6) |
C1—C2—C3—C13 | −173.2 (6) | C9—Ce1—C1—Cg1 | −151.9 (2) |
C1—C2—C3—Cg1 | −0.1 (4) | C9—Ce1—C2—C12 | −8.6 (6) |
C1—C2—Cg1—C3 | 179.9 (4) | C9—Ce1—C2—Cg1 | 170.1 (2) |
C1—C2—Cg1—C4 | 179.4 (6) | C9—Ce1—C3—C13 | −48.7 (6) |
C1—C2—Cg1—C5 | −0.5 (7) | C9—Ce1—C3—Cg1 | 133.7 (3) |
C1—C5—Ce1—C2 | 36.5 (3) | C9—Ce1—C4—Cg1 | 111 (1) |
C1—C5—Ce1—C3 | 75.8 (3) | C9—Ce1—C5—C15 | 58.7 (6) |
C1—C5—Ce1—C4 | 113.0 (5) | C9—Ce1—C5—Cg1 | −119.0 (4) |
C1—C5—Ce1—C6 | −43.8 (4) | C9—Ce1—C6—C10 | −34.9 (3) |
C1—C5—Ce1—C7 | −75.5 (3) | C9—Ce1—C6—C16 | −160.0 (5) |
C1—C5—Ce1—C8 | −96.5 (4) | C9—Ce1—C6—Cg2 | 19.8 (2) |
C1—C5—Ce1—C9 | −62.8 (5) | C9—Ce1—C7—C17 | 160.8 (5) |
C1—C5—Ce1—Cg1 | 56.2 (3) | C9—Ce1—C7—Cg2 | −19.3 (2) |
C1—C5—Ce1—Cg2 | −60.4 (4) | C9—Ce1—C8—C18 | 123.2 (6) |
C1—C5—C4—C3 | 0.9 (6) | C9—Ce1—C8—Cg2 | −55.4 (3) |
C1—C5—C4—C14 | 177.7 (5) | C9—Ce1—Cg2—C10 | −72.3 (4) |
C1—C5—C4—Cg1 | 0.5 (4) | C9—C8—Ce1—Cg1 | 126.8 (3) |
C1—C5—Cg1—C2 | 0.5 (7) | C9—C8—Ce1—Cg2 | 55.4 (3) |
C1—C5—Cg1—C3 | 179.8 (6) | C9—C8—C7—C17 | −177.3 (5) |
C1—C5—Cg1—C4 | −179.4 (4) | C9—C8—C7—Cg2 | 0.4 (3) |
C1—Cg1—Ce1—C2 | 71.7 (4) | C9—C8—Cg2—C10 | 1.6 (6) |
C1—Cg1—Ce1—C3 | 143.9 (4) | C9—C10—C6—C16 | −171.8 (5) |
C1—Cg1—Ce1—C4 | −144.3 (4) | C9—C10—C6—Cg2 | −1.0 (3) |
C1—Cg1—Ce1—C5 | −71.9 (4) | C9—Cg2—Ce1—Cg1 | 146.2 (3) |
C1—Cg1—Ce1—C6 | 18.9 (3) | C9—Cg2—C6—C10 | 1.8 (6) |
C1—Cg1—Ce1—C7 | −12.8 (3) | C9—Cg2—C6—C16 | 84 (4) |
C1—Cg1—Ce1—C8 | −21.6 (4) | C9—Cg2—C7—C17 | 88 (16) |
C1—Cg1—Ce1—C9 | 53.3 (4) | C9—Cg2—C8—C18 | −69 (7) |
C1—Cg1—Ce1—Cg2 | 17.7 (3) | C9—Cg2—C10—C20 | 88 (2) |
C1—Cg1—C2—C3 | −179.9 (4) | C10—C6—Ce1—Cg1 | 127.1 (3) |
C1—Cg1—C2—C12 | 82 (4) | C10—C6—Ce1—Cg2 | −54.7 (3) |
C1—Cg1—C3—C2 | 0.2 (7) | C10—C6—C7—C17 | 178.4 (5) |
C1—Cg1—C3—C4 | −179.5 (6) | C10—C6—C7—Cg2 | 0.7 (3) |
C1—Cg1—C3—C13 | 109 (5) | C10—C9—Ce1—Cg1 | −9.7 (5) |
C1—Cg1—C4—C3 | 179.5 (6) | C10—C9—Ce1—Cg2 | 54.7 (3) |
C1—Cg1—C4—C5 | −0.9 (7) | C10—C9—C8—C18 | 174.1 (5) |
C1—Cg1—C4—C14 | −70 (13) | C10—C9—C8—Cg2 | −0.8 (3) |
C1—Cg1—C5—C4 | 179.4 (4) | C10—Cg2—Ce1—Cg1 | 73.9 (3) |
C1—Cg1—C5—C15 | −73 (3) | C10—Cg2—C6—C16 | 82 (3) |
C2—Ce1—N1—C21 | −49.8 (4) | C10—Cg2—C7—C17 | −91 (16) |
C2—Ce1—N1—C25 | 123.7 (4) | C10—Cg2—C8—C18 | −68 (7) |
C2—Ce1—N2—C26 | −58.4 (4) | C10—Cg2—C9—C19 | −81 (9) |
C2—Ce1—N2—C30 | 126.6 (4) | C11—C1—Ce1—Cg1 | −178.1 (6) |
C2—Ce1—C1—C5 | −113.5 (5) | C11—C1—Ce1—Cg2 | 14.6 (5) |
C2—Ce1—C1—C11 | 125.7 (6) | C11—C1—C2—C12 | −1.1 (9) |
C2—Ce1—C1—Cg1 | −56.2 (3) | C11—C1—C2—Cg1 | 169.3 (7) |
C2—Ce1—C3—C4 | 113.2 (5) | C11—C1—C5—C15 | 1.6 (9) |
C2—Ce1—C3—C13 | −126.7 (6) | C11—C1—C5—Cg1 | −169.6 (6) |
C2—Ce1—C3—Cg1 | 55.8 (3) | C12—C2—Ce1—Cg1 | −178.7 (7) |
C2—Ce1—C4—C3 | −36.9 (3) | C12—C2—Ce1—Cg2 | −37.2 (5) |
C2—Ce1—C4—C5 | 75.9 (4) | C12—C2—C1—Cg1 | −170.4 (6) |
C2—Ce1—C4—C14 | −161.5 (5) | C12—C2—C3—C13 | −3.0 (9) |
C2—Ce1—C4—Cg1 | 19.5 (2) | C12—C2—C3—Cg1 | 170.1 (6) |
C2—Ce1—C5—C4 | −76.5 (3) | C13—C3—Ce1—Cg1 | 177.6 (6) |
C2—Ce1—C5—C15 | 158.0 (5) | C13—C3—Ce1—Cg2 | −95.4 (5) |
C2—Ce1—C5—Cg1 | −19.7 (2) | C13—C3—C2—Cg1 | −173.1 (7) |
C2—Ce1—C6—C7 | −139.7 (3) | C13—C3—C4—C14 | −3.8 (9) |
C2—Ce1—C6—C10 | 107.3 (3) | C13—C3—C4—Cg1 | 173.4 (6) |
C2—Ce1—C6—C16 | −17.9 (5) | C14—C4—Ce1—Cg1 | 179.1 (6) |
C2—Ce1—C6—Cg2 | 162.0 (3) | C14—C4—Ce1—Cg2 | 138.4 (4) |
C2—Ce1—C7—C6 | 47.3 (4) | C14—C4—C3—Cg1 | −177.2 (6) |
C2—Ce1—C7—C8 | 158.7 (3) | C14—C4—C5—C15 | 6.5 (9) |
C2—Ce1—C7—C17 | −77.4 (4) | C14—C4—C5—Cg1 | 177.3 (6) |
C2—Ce1—C7—Cg2 | 102.5 (3) | C15—C5—Ce1—Cg1 | 177.7 (6) |
C2—Ce1—C8—C7 | −34.7 (5) | C15—C5—Ce1—Cg2 | 61.1 (5) |
C2—Ce1—C8—C9 | 77.7 (4) | C15—C5—C1—Cg1 | 171.2 (6) |
C2—Ce1—C8—C18 | −159.0 (4) | C15—C5—C4—Cg1 | −170.7 (7) |
C2—Ce1—C8—Cg2 | 22.4 (5) | C16—C6—Ce1—Cg1 | 1.9 (5) |
C2—Ce1—C9—C8 | −133.2 (3) | C16—C6—Ce1—Cg2 | −179.8 (6) |
C2—Ce1—C9—C10 | −20.0 (4) | C16—C6—C7—C17 | −11.7 (9) |
C2—Ce1—C9—C19 | 105.1 (4) | C16—C6—C7—Cg2 | 170.6 (6) |
C2—Ce1—C9—Cg2 | −74.7 (3) | C16—C6—C10—C20 | −6.0 (8) |
C2—Ce1—Cg1—C3 | −72.2 (4) | C16—C6—C10—Cg2 | −170.8 (6) |
C2—Ce1—Cg1—C4 | −144.0 (4) | C17—C7—Ce1—Cg1 | −48.7 (4) |
C2—Ce1—Cg1—C5 | 143.7 (4) | C17—C7—Ce1—Cg2 | −179.9 (6) |
C2—Ce1—Cg2—C6 | −21.1 (3) | C17—C7—C6—Cg2 | 177.7 (6) |
C2—Ce1—Cg2—C7 | −93.1 (3) | C17—C7—C8—C18 | 7.5 (8) |
C2—Ce1—Cg2—C8 | −165.6 (3) | C17—C7—C8—Cg2 | −177.7 (6) |
C2—Ce1—Cg2—C9 | 122.7 (3) | C18—C8—Ce1—Cg1 | −110.0 (4) |
C2—Ce1—Cg2—C10 | 50.4 (3) | C18—C8—Ce1—Cg2 | 178.6 (6) |
C2—C1—Ce1—C3 | 36.3 (3) | C18—C8—C7—Cg2 | −174.8 (6) |
C2—C1—Ce1—C4 | 76.0 (4) | C18—C8—C9—C19 | −1.2 (8) |
C2—C1—Ce1—C5 | 113.5 (5) | C18—C8—C9—Cg2 | 175.0 (6) |
C2—C1—Ce1—C6 | −106.6 (3) | C19—C9—Ce1—Cg1 | 115.4 (4) |
C2—C1—Ce1—C7 | −134.4 (3) | C19—C9—Ce1—Cg2 | 179.8 (6) |
C2—C1—Ce1—C8 | −135.7 (3) | C19—C9—C8—Cg2 | −176.2 (6) |
C2—C1—Ce1—C9 | −95.7 (4) | C19—C9—C10—C20 | 11.2 (8) |
C2—C1—Ce1—Cg1 | 56.2 (3) | C19—C9—C10—Cg2 | 176.2 (6) |
C2—C1—Ce1—Cg2 | −111.1 (3) | C20—C10—C6—Cg2 | 164.8 (6) |
C2—C1—C5—C4 | −0.8 (6) | C20—C10—C9—Cg2 | −165.0 (6) |
C2—C1—C5—C15 | 170.9 (5) | C21—N1—Ce1—Cg1 | −68.5 (4) |
C2—C1—C5—Cg1 | −0.3 (3) | C21—N1—Ce1—Cg2 | 71.5 (4) |
C2—C1—Cg1—C3 | −0.2 (7) | C21—N1—C25—C24 | 1.6 (8) |
C2—C1—Cg1—C4 | −179.4 (6) | C21—N1—C25—C26 | −176.9 (5) |
C2—C1—Cg1—C5 | 179.7 (4) | C21—C22—C23—C24 | 1.7 (9) |
C2—C3—Ce1—C4 | −113.2 (5) | C22—C21—N1—C25 | −1.3 (8) |
C2—C3—Ce1—C5 | −75.6 (4) | C22—C23—C24—C25 | −1.5 (9) |
C2—C3—Ce1—C6 | 12.2 (4) | C23—C24—C25—C26 | 178.2 (5) |
C2—C3—Ce1—C7 | −19.0 (5) | C24—C25—C26—C27 | −6.8 (8) |
C2—C3—Ce1—C9 | 77.9 (4) | C25—N1—Ce1—Cg1 | 105.0 (4) |
C2—C3—Ce1—Cg1 | −55.8 (3) | C25—N1—Ce1—Cg2 | −115.0 (4) |
C2—C3—Ce1—Cg2 | 31.2 (5) | C25—C26—N2—C30 | 178.6 (5) |
C2—C3—C4—C5 | −0.6 (6) | C25—C26—C27—C28 | −178.1 (5) |
C2—C3—C4—C14 | −177.5 (5) | C26—N2—Ce1—Cg1 | −84.9 (4) |
C2—C3—C4—Cg1 | −0.2 (3) | C26—N2—Ce1—Cg2 | 84.2 (4) |
C2—C3—Cg1—C4 | 179.7 (4) | C26—N2—C30—C29 | 0.4 (9) |
C2—C3—Cg1—C5 | −179.5 (6) | C26—C27—C28—C29 | −1.5 (9) |
C2—Cg1—Ce1—C3 | 72.2 (4) | C27—C26—N2—C30 | −1.2 (8) |
C2—Cg1—Ce1—C4 | 144.0 (4) | C27—C28—C29—C30 | 0.8 (9) |
C2—Cg1—Ce1—C5 | −143.7 (4) | C30—N2—Ce1—Cg1 | 100.1 (4) |
C2—Cg1—Ce1—C6 | −52.9 (3) | C30—N2—Ce1—Cg2 | −90.8 (4) |
C2—Cg1—Ce1—C7 | −84.5 (3) | Cg1—Ce1—C6—Cg2 | −178.3 (2) |
C2—Cg1—Ce1—C8 | −93.3 (4) | Cg1—Ce1—C7—Cg2 | 131.2 (2) |
C2—Cg1—Ce1—C9 | −18.4 (4) | Cg1—Ce1—C8—Cg2 | 71.5 (4) |
C2—Cg1—Ce1—Cg2 | −54.0 (3) | Cg1—Ce1—C9—Cg2 | −64.4 (4) |
C2—Cg1—C1—C5 | −179.7 (4) | Cg1—C1—Ce1—Cg2 | −167.3 (2) |
C2—Cg1—C1—C11 | −98 (3) | Cg1—C2—Ce1—Cg2 | 141.5 (2) |
C2—Cg1—C3—C4 | −179.7 (4) | Cg1—C3—Ce1—Cg2 | 87.0 (3) |
C2—Cg1—C3—C13 | 109 (5) | Cg1—C4—Ce1—Cg2 | −40.7 (6) |
C2—Cg1—C4—C3 | 0.5 (7) | Cg1—C5—Ce1—Cg2 | −116.6 (2) |
C2—Cg1—C4—C5 | −180.0 (5) |
Symmetry codes: (i) −x, −y, −z; (ii) x−1/2, −y+1/2, z−1/2; (iii) −x+1/2, y−1/2, −z−1/2; (iv) x+1/2, −y+1/2, z−1/2; (v) −x+1/2, y−1/2, −z+1/2; (vi) −x+1/2, y+1/2, −z+1/2. |
Experimental details
Crystal data | |
Chemical formula | [Ce(CF3O3S)(C10H15)2(C10H8N2)] |
Mr | 715.83 |
Crystal system, space group | Monoclinic, P21/n |
Temperature (K) | 140 |
a, b, c (Å) | 12.162 (1), 15.377 (2), 16.132 (1) |
β (°) | 90.938 (2) |
V (Å3) | 3016.6 (5) |
Z | 4 |
Radiation type | Mo Kα |
µ (mm−1) | 1.63 |
Crystal size (mm) | 0.21 × 0.11 × 0.10 |
Data collection | |
Diffractometer | Bruker SMART 1000 CCD area-detector |
Absorption correction | Multi-scan (SADABS; Bruker, 2003; Blessing, 1995) |
Tmin, Tmax | 0.705, 0.850 |
No. of measured, independent and observed [F2 > 3σ(F2)] reflections | 13359, 4860, 3297 |
Rint | 0.042 |
(sin θ/λ)max (Å−1) | 0.588 |
Refinement | |
R[F2 > 2σ(F2)], wR(F2), S | 0.035, 0.041, 1.38 |
No. of reflections | 4860 |
No. of parameters | 370 |
No. of restraints | ? |
H-atom treatment | H-atom parameters constrained |
Δρmax, Δρmin (e Å−3) | 0.72, −1.12 |
Computer programs: SMART (Bruker, 1999), SAINT (Bruker, 2002), SAINT and XPREP (Bruker, 2001), SIR97 (Altomare et al., 1999), TEXSAN (Molecular Structure Corporation, 1998), TEXSAN.
Ce1—O1 | 2.649 (3) | Ce1—Cg1 | 2.5382 (3) |
Ce1—N1 | 2.603 (4) | Ce1—Cg2 | 2.5439 (3) |
Ce1—N2 | 2.677 (4) | ||
O1—Ce1—N1 | 142.7 (1) | N1—Ce1—N2 | 61.3 (1) |
O1—Ce1—N2 | 81.5 (1) |
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In the title compound, (η5-cp*)2Ce(2,2-bipyridine)(OTf), [Cp* is pentamethylcyclopentadienyl and OTf is trifluoromethanesulfonate], the Cp* rings are slightly staggered. Table 1 lists selected bond lengths and angles. The cyclopentadienyl ligands are represented by Cg1 and Cg2, where Cg1 and Cg2 are the centroids of the C1—C5 and C6—C10 rings, respectively. The Ce1—Cg1 and Ce1—Cg2 distances are similar to those observed in (η5-Cp*)2Ce(CH3CN)2 (2.53 Å; Hazin et al., 1988). The two pyridine rings of the bipyridine ligand are not coplanar. The N1—C25—C26—N2 torsion angle of -8.2 (7)° is not uncommon for neutral bipyridine bound to a lanthanide (Schultz et al., 2002). The trifluoromethanesulfonate anion is bound inner-sphere.